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

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#                                CCDC 
# 
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#  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
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data_13119b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            13119b
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 B N6 Ni S'
_chemical_formula_sum            'C36 H33 B N6 Ni S'
_chemical_formula_weight         651.26

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   19.4003(18)
_cell_length_b                   11.1367(10)
_cell_length_c                   29.827(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.868(1)
_cell_angle_gamma                90.00
_cell_volume                     6410.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2703
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.08

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2720
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           'Prof. M. Jensen'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75369
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         26.37
_reflns_number_total             13094
_reflns_number_gt                9792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
;

_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)+(0.0344P)²+5.5223P] 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         13094
_refine_ls_number_parameters     817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_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
Ni1A Ni 0.327015(15) 0.24900(3) 0.514038(10) 0.01770(8) Uani 1 1 d . . .
B1A B 0.47925(14) 0.2494(3) 0.54748(9) 0.0197(6) Uani 1 1 d . . .
H1A H 0.5297 0.2495 0.5583 0.024 Uiso 1 1 calc R . .
N1A N 0.45176(10) 0.11943(18) 0.54306(6) 0.0196(4) Uani 1 1 d . . .
N2A N 0.38292(10) 0.10015(17) 0.52876(6) 0.0188(4) Uani 1 1 d . . .
C1A C 0.55674(13) 0.0047(2) 0.57468(9) 0.0288(6) Uani 1 1 d . . .
H1AA H 0.5851 0.0505 0.5553 0.043 Uiso 1 1 calc R . .
H1AB H 0.5709 -0.0798 0.5750 0.043 Uiso 1 1 calc R . .
H1AC H 0.5632 0.0370 0.6054 0.043 Uiso 1 1 calc R . .
C2A C 0.48232(13) 0.0144(2) 0.55681(8) 0.0221(5) Uani 1 1 d . . .
C3A C 0.43275(13) -0.0737(2) 0.55139(8) 0.0244(6) Uani 1 1 d . . .
H3AA H 0.4390 -0.1565 0.5582 0.029 Uiso 1 1 calc R . .
C4A C 0.37145(13) -0.0181(2) 0.53387(8) 0.0204(5) Uani 1 1 d . . .
C5A C 0.30341(13) -0.0762(2) 0.52186(8) 0.0232(6) Uani 1 1 d . . .
C6A C 0.28360(14) -0.1703(2) 0.54865(9) 0.0302(6) Uani 1 1 d . . .
H6AA H 0.3130 -0.1939 0.5746 0.036 Uiso 1 1 calc R . .
C7A C 0.22131(15) -0.2294(2) 0.53767(11) 0.0378(7) Uani 1 1 d . . .
H7AA H 0.2085 -0.2940 0.5559 0.045 Uiso 1 1 calc R . .
C8A C 0.17803(16) -0.1950(3) 0.50049(11) 0.0428(8) Uani 1 1 d . . .
H8AA H 0.1352 -0.2353 0.4932 0.051 Uiso 1 1 calc R . .
C9A C 0.19698(16) -0.1017(3) 0.47383(10) 0.0410(7) Uani 1 1 d . . .
H9AA H 0.1669 -0.0775 0.4483 0.049 Uiso 1 1 calc R . .
C10A C 0.25974(14) -0.0430(2) 0.48420(9) 0.0299(6) Uani 1 1 d . . .
H10A H 0.2728 0.0201 0.4654 0.036 Uiso 1 1 calc R . .
N3A N 0.43754(10) 0.31276(17) 0.58192(6) 0.0184(4) Uani 1 1 d . . .
N4A N 0.36713(10) 0.32601(17) 0.57220(6) 0.0182(4) Uani 1 1 d . . .
C11A C 0.52977(13) 0.3375(3) 0.64609(9) 0.0301(6) Uani 1 1 d . . .
H11A H 0.5605 0.3737 0.6258 0.045 Uiso 1 1 calc R . .
H11B H 0.5426 0.2532 0.6514 0.045 Uiso 1 1 calc R . .
H11C H 0.5342 0.3809 0.6748 0.045 Uiso 1 1 calc R . .
C12A C 0.45640(12) 0.3448(2) 0.62516(8) 0.0212(5) Uani 1 1 d . . .
C13A C 0.39787(13) 0.3806(2) 0.64354(8) 0.0242(6) Uani 1 1 d . . .
H13A H 0.3951 0.4090 0.6733 0.029 Uiso 1 1 calc R . .
C14A C 0.34326(12) 0.3671(2) 0.60988(8) 0.0195(5) Uani 1 1 d . . .
C15A C 0.26870(12) 0.3903(2) 0.61309(8) 0.0213(5) Uani 1 1 d . . .
C16A C 0.24029(14) 0.3573(2) 0.65219(9) 0.0296(6) Uani 1 1 d . . .
H16A H 0.2687 0.3212 0.6763 0.035 Uiso 1 1 calc R . .
C17A C 0.17071(15) 0.3768(3) 0.65610(10) 0.0370(7) Uani 1 1 d . . .
H17A H 0.1516 0.3542 0.6829 0.044 Uiso 1 1 calc R . .
C18A C 0.12929(14) 0.4286(3) 0.62142(10) 0.0372(7) Uani 1 1 d . . .
H18A H 0.0815 0.4416 0.6242 0.045 Uiso 1 1 calc R . .
C19A C 0.15700(14) 0.4622(3) 0.58231(10) 0.0335(7) Uani 1 1 d . . .
H19A H 0.1283 0.4979 0.5582 0.040 Uiso 1 1 calc R . .
C20A C 0.22678(13) 0.4437(2) 0.57836(9) 0.0259(6) Uani 1 1 d . . .
H20A H 0.2459 0.4677 0.5517 0.031 Uiso 1 1 calc R . .
N5A N 0.46681(10) 0.31304(17) 0.50161(6) 0.0184(4) Uani 1 1 d . . .
N6A N 0.40122(10) 0.31787(17) 0.47909(6) 0.0185(4) Uani 1 1 d . . .
C21A C 0.58842(12) 0.3744(2) 0.49176(9) 0.0251(6) Uani 1 1 d . . .
H21A H 0.5933 0.4194 0.5201 0.038 Uiso 1 1 calc R . .
H21B H 0.6117 0.4178 0.4690 0.038 Uiso 1 1 calc R . .
H21C H 0.6095 0.2948 0.4966 0.038 Uiso 1 1 calc R . .
C22A C 0.51320(12) 0.3606(2) 0.47577(8) 0.0190(5) Uani 1 1 d . . .
C23A C 0.47758(12) 0.3949(2) 0.43569(8) 0.0206(5) Uani 1 1 d . . .
H23A H 0.4965 0.4305 0.4107 0.025 Uiso 1 1 calc R . .
C24A C 0.40829(12) 0.3675(2) 0.43882(8) 0.0192(5) Uani 1 1 d . . .
C25A C 0.34926(13) 0.3960(2) 0.40497(8) 0.0242(6) Uani 1 1 d . . .
C26A C 0.35112(15) 0.3601(3) 0.36048(9) 0.0355(7) Uani 1 1 d . . .
H26A H 0.3885 0.3125 0.3523 0.043 Uiso 1 1 calc R . .
C27A C 0.29835(17) 0.3936(3) 0.32794(10) 0.0467(9) Uani 1 1 d . . .
H27A H 0.2993 0.3680 0.2976 0.056 Uiso 1 1 calc R . .
C28A C 0.24460(17) 0.4641(3) 0.33966(11) 0.0483(9) Uani 1 1 d . . .
H28A H 0.2089 0.4878 0.3172 0.058 Uiso 1 1 calc R . .
C29A C 0.24214(14) 0.5005(3) 0.38371(11) 0.0400(7) Uani 1 1 d . . .
H29A H 0.2047 0.5482 0.3916 0.048 Uiso 1 1 calc R . .
C30A C 0.29472(13) 0.4669(2) 0.41633(9) 0.0283(6) Uani 1 1 d . . .
H30A H 0.2934 0.4925 0.4466 0.034 Uiso 1 1 calc R . .
S1A S 0.22412(3) 0.26819(6) 0.47451(2) 0.02865(16) Uani 1 1 d . . .
C31A C 0.16317(13) 0.1988(2) 0.50640(8) 0.0235(5) Uani 1 1 d . . .
C32A C 0.09513(13) 0.1875(2) 0.48656(9) 0.0263(6) Uani 1 1 d . . .
H32A H 0.0835 0.2152 0.4566 0.032 Uiso 1 1 calc R . .
C33A C 0.04444(13) 0.1365(2) 0.50987(9) 0.0294(6) Uani 1 1 d . . .
H33A H -0.0017 0.1302 0.4960 0.035 Uiso 1 1 calc R . .
C34A C 0.06071(14) 0.0945(2) 0.55346(9) 0.0292(6) Uani 1 1 d . . .
H34A H 0.0260 0.0591 0.5695 0.035 Uiso 1 1 calc R . .
C35A C 0.12798(13) 0.1050(2) 0.57329(9) 0.0261(6) Uani 1 1 d . . .
H35A H 0.1394 0.0767 0.6032 0.031 Uiso 1 1 calc R . .
C36A C 0.17890(13) 0.1560(2) 0.55015(8) 0.0244(6) Uani 1 1 d . . .
H36A H 0.2250 0.1619 0.5642 0.029 Uiso 1 1 calc R . .
Ni1B Ni 0.523832(16) 0.00302(3) 0.765444(10) 0.01984(8) Uani 1 1 d . . .
B1B B 0.54145(15) 0.1439(3) 0.85236(9) 0.0226(6) Uani 1 1 d . . .
H1B H 0.5479 0.1905 0.8811 0.027 Uiso 1 1 calc R . .
N1B N 0.46726(10) 0.16141(18) 0.82921(6) 0.0213(4) Uani 1 1 d . . .
N2B N 0.45084(10) 0.11113(18) 0.78741(6) 0.0213(4) Uani 1 1 d . . .
C1B C 0.41365(14) 0.2857(3) 0.88558(9) 0.0318(6) Uani 1 1 d . . .
H1BA H 0.4506 0.3460 0.8872 0.048 Uiso 1 1 calc R . .
H1BB H 0.4227 0.2287 0.9105 0.048 Uiso 1 1 calc R . .
H1BC H 0.3691 0.3256 0.8878 0.048 Uiso 1 1 calc R . .
C2B C 0.41147(13) 0.2205(2) 0.84215(9) 0.0238(6) Uani 1 1 d . . .
C3B C 0.35820(13) 0.2079(2) 0.80808(9) 0.0251(6) Uani 1 1 d . . .
H3BA H 0.3127 0.2396 0.8076 0.030 Uiso 1 1 calc R . .
C4B C 0.38428(12) 0.1396(2) 0.77469(8) 0.0224(5) Uani 1 1 d . . .
C5B C 0.34897(13) 0.0990(2) 0.73111(8) 0.0222(5) Uani 1 1 d . . .
C6B C 0.28163(13) 0.0538(2) 0.72933(9) 0.0271(6) Uani 1 1 d . . .
H6BA H 0.2585 0.0506 0.7559 0.033 Uiso 1 1 calc R . .
C7B C 0.24866(14) 0.0137(3) 0.68886(10) 0.0346(7) Uani 1 1 d . . .
H7BA H 0.2026 -0.0161 0.6876 0.042 Uiso 1 1 calc R . .
C8B C 0.28226(16) 0.0166(3) 0.65018(9) 0.0369(7) Uani 1 1 d . . .
H8BA H 0.2597 -0.0128 0.6226 0.044 Uiso 1 1 calc R . .
C9B C 0.34837(15) 0.0622(3) 0.65170(9) 0.0346(7) Uani 1 1 d . . .
H9BA H 0.3711 0.0654 0.6250 0.041 Uiso 1 1 calc R . .
C10B C 0.38184(14) 0.1036(2) 0.69197(9) 0.0277(6) Uani 1 1 d . . .
H10B H 0.4274 0.1352 0.6928 0.033 Uiso 1 1 calc R . .
N3B N 0.55233(10) 0.00825(18) 0.86184(6) 0.0215(4) Uani 1 1 d . . .
N4B N 0.54302(10) -0.07105(18) 0.82641(6) 0.0211(4) Uani 1 1 d . . .
C11B C 0.57042(16) 0.0062(3) 0.94644(9) 0.0378(7) Uani 1 1 d . . .
H11D H 0.5344 0.0671 0.9485 0.057 Uiso 1 1 calc R . .
H11E H 0.6161 0.0445 0.9503 0.057 Uiso 1 1 calc R . .
H11F H 0.5674 -0.0540 0.9701 0.057 Uiso 1 1 calc R . .
C12B C 0.56013(13) -0.0534(2) 0.90123(8) 0.0258(6) Uani 1 1 d . . .
C13B C 0.55652(14) -0.1734(2) 0.89102(9) 0.0290(6) Uani 1 1 d . . .
H13B H 0.5608 -0.2383 0.9118 0.035 Uiso 1 1 calc R . .
C14B C 0.54526(12) -0.1818(2) 0.84412(8) 0.0234(5) Uani 1 1 d . . .
C15B C 0.53319(13) -0.2916(2) 0.81647(8) 0.0243(6) Uani 1 1 d . . .
C16B C 0.48041(14) -0.3691(2) 0.82592(9) 0.0302(6) Uani 1 1 d . . .
H16B H 0.4529 -0.3504 0.8495 0.036 Uiso 1 1 calc R . .
C17B C 0.46766(15) -0.4733(3) 0.80117(10) 0.0367(7) Uani 1 1 d . . .
H17B H 0.4314 -0.5256 0.8078 0.044 Uiso 1 1 calc R . .
C18B C 0.50719(17) -0.5014(3) 0.76703(10) 0.0415(8) Uani 1 1 d . . .
H18B H 0.4986 -0.5734 0.7503 0.050 Uiso 1 1 calc R . .
C19B C 0.55954(17) -0.4248(3) 0.75693(10) 0.0420(8) Uani 1 1 d . . .
H19B H 0.5865 -0.4438 0.7330 0.050 Uiso 1 1 calc R . .
C20B C 0.57279(15) -0.3201(2) 0.78172(9) 0.0328(6) Uani 1 1 d . . .
H20B H 0.6090 -0.2680 0.7749 0.039 Uiso 1 1 calc R . .
N5B N 0.59144(10) 0.18918(18) 0.81952(7) 0.0225(5) Uani 1 1 d . . .
N6B N 0.59835(10) 0.12766(18) 0.78001(7) 0.0222(5) Uani 1 1 d . . .
C21B C 0.63097(15) 0.3774(3) 0.85919(10) 0.0362(7) Uani 1 1 d . . .
H21D H 0.5836 0.3947 0.8660 0.054 Uiso 1 1 calc R . .
H21E H 0.6534 0.4521 0.8511 0.054 Uiso 1 1 calc R . .
H21F H 0.6572 0.3419 0.8857 0.054 Uiso 1 1 calc R . .
C22B C 0.62897(13) 0.2917(2) 0.82081(9) 0.0258(6) Uani 1 1 d . . .
C23B C 0.66138(13) 0.2964(2) 0.78195(9) 0.0264(6) Uani 1 1 d . . .
H23B H 0.6909 0.3585 0.7733 0.032 Uiso 1 1 calc R . .
C24B C 0.64252(12) 0.1926(2) 0.75772(8) 0.0233(5) Uani 1 1 d . . .
C25B C 0.66889(12) 0.1503(2) 0.71594(8) 0.0255(6) Uani 1 1 d . . .
C26B C 0.68772(13) 0.2325(3) 0.68435(9) 0.0325(6) Uani 1 1 d . . .
H26B H 0.6831 0.3161 0.6897 0.039 Uiso 1 1 calc R . .
C27B C 0.71311(15) 0.1935(3) 0.64523(10) 0.0397(7) Uani 1 1 d . . .
H27B H 0.7262 0.2503 0.6239 0.048 Uiso 1 1 calc R . .
C28B C 0.71943(14) 0.0730(3) 0.63712(10) 0.0392(7) Uani 1 1 d . . .
H28B H 0.7357 0.0466 0.6098 0.047 Uiso 1 1 calc R . .
C29B C 0.70217(13) -0.0104(3) 0.66860(9) 0.0327(6) Uani 1 1 d . . .
H29B H 0.7071 -0.0938 0.6631 0.039 Uiso 1 1 calc R . .
C30B C 0.67778(12) 0.0286(2) 0.70799(9) 0.0265(6) Uani 1 1 d . . .
H30B H 0.6669 -0.0284 0.7299 0.032 Uiso 1 1 calc R . .
S1B S 0.52874(3) -0.08804(6) 0.69979(2) 0.02605(15) Uani 1 1 d . . .
C31B C 0.45477(13) -0.1814(2) 0.69407(8) 0.0226(5) Uani 1 1 d . . .
C32B C 0.44168(14) -0.2472(2) 0.65452(8) 0.0272(6) Uani 1 1 d . . .
H32B H 0.4728 -0.2419 0.6320 0.033 Uiso 1 1 calc R . .
C33B C 0.38392(15) -0.3200(2) 0.64754(9) 0.0317(6) Uani 1 1 d . . .
H33B H 0.3758 -0.3642 0.6203 0.038 Uiso 1 1 calc R . .
C34B C 0.33807(14) -0.3292(2) 0.67969(9) 0.0318(6) Uani 1 1 d . . .
H34B H 0.2981 -0.3785 0.6747 0.038 Uiso 1 1 calc R . .
C35B C 0.35124(14) -0.2654(2) 0.71944(9) 0.0309(6) Uani 1 1 d . . .
H35B H 0.3203 -0.2718 0.7420 0.037 Uiso 1 1 calc R . .
C36B C 0.40870(13) -0.1927(2) 0.72662(9) 0.0264(6) Uani 1 1 d . . .
H36B H 0.4170 -0.1496 0.7541 0.032 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
Ni1A N2A 2.005(2) . ?
Ni1A N6A 2.0134(19) . ?
Ni1A N4A 2.0186(19) . ?
Ni1A S1A 2.2224(7) . ?
B1A N5A 1.538(3) . ?
B1A N3A 1.542(3) . ?
B1A N1A 1.544(3) . ?
B1A H1A 1.0000 . ?
N1A C2A 1.355(3) . ?
N1A N2A 1.377(3) . ?
N2A C4A 1.346(3) . ?
C1A C2A 1.491(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.372(4) . ?
C3A C4A 1.394(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.481(3) . ?
C5A C10A 1.386(4) . ?
C5A C6A 1.395(3) . ?
C6A C7A 1.386(4) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.375(4) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.381(4) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.388(4) . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9500 . ?
N3A C12A 1.352(3) . ?
N3A N4A 1.375(3) . ?
N4A C14A 1.339(3) . ?
C11A C12A 1.497(3) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.370(3) . ?
C13A C14A 1.391(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.482(3) . ?
C15A C20A 1.384(3) . ?
C15A C16A 1.389(3) . ?
C16A C17A 1.384(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.371(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.385(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.386(4) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
N5A C22A 1.351(3) . ?
N5A N6A 1.378(3) . ?
N6A C24A 1.342(3) . ?
C21A C22A 1.496(3) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.373(3) . ?
C23A C24A 1.391(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.482(3) . ?
C25A C30A 1.389(4) . ?
C25A C26A 1.390(4) . ?
C26A C27A 1.388(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.378(5) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.380(4) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(4) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
S1A C31A 1.769(3) . ?
C31A C36A 1.394(3) . ?
C31A C32A 1.396(3) . ?
C32A C33A 1.383(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.387(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.381(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.384(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
Ni1B N4B 1.997(2) . ?
Ni1B N2B 2.018(2) . ?
Ni1B N6B 2.019(2) . ?
Ni1B S1B 2.2160(7) . ?
B1B N5B 1.532(3) . ?
B1B N1B 1.544(3) . ?
B1B N3B 1.548(4) . ?
B1B H1B 1.0000 . ?
N1B C2B 1.356(3) . ?
N1B N2B 1.374(3) . ?
N2B C4B 1.346(3) . ?
C1B C2B 1.482(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C3B 1.381(4) . ?
C3B C4B 1.389(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.477(3) . ?
C5B C10B 1.387(3) . ?
C5B C6B 1.396(3) . ?
C6B C7B 1.381(4) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.382(4) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.376(4) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.385(4) . ?
C9B H9BA 0.9500 . ?
C10B H10B 0.9500 . ?
N3B C12B 1.356(3) . ?
N3B N4B 1.375(3) . ?
N4B C14B 1.341(3) . ?
C11B C12B 1.498(4) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.371(4) . ?
C13B C14B 1.397(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.480(3) . ?
C15B C20B 1.389(4) . ?
C15B C16B 1.390(4) . ?
C16B C17B 1.384(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.372(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.383(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.390(4) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
N5B C22B 1.352(3) . ?
N5B N6B 1.381(3) . ?
N6B C24B 1.347(3) . ?
C21B C22B 1.488(4) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.375(4) . ?
C23B C24B 1.393(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.472(3) . ?
C25B C26B 1.389(4) . ?
C25B C30B 1.390(4) . ?
C26B C27B 1.382(4) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.372(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.386(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.381(4) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
S1B C31B 1.766(3) . ?
C31B C32B 1.389(3) . ?
C31B C36B 1.391(3) . ?
C32B C33B 1.382(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.377(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.383(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.377(4) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Ni1A N6A 91.66(8) . . ?
N2A Ni1A N4A 90.61(8) . . ?
N6A Ni1A N4A 92.86(8) . . ?
N2A Ni1A S1A 129.21(6) . . ?
N6A Ni1A S1A 109.85(6) . . ?
N4A Ni1A S1A 131.42(6) . . ?
N5A B1A N3A 109.7(2) . . ?
N5A B1A N1A 109.56(19) . . ?
N3A B1A N1A 106.60(19) . . ?
N5A B1A H1A 110.3 . . ?
N3A B1A H1A 110.3 . . ?
N1A B1A H1A 110.3 . . ?
C2A N1A N2A 109.85(19) . . ?
C2A N1A B1A 130.3(2) . . ?
N2A N1A B1A 119.24(19) . . ?
C4A N2A N1A 106.49(19) . . ?
C4A N2A Ni1A 137.83(17) . . ?
N1A N2A Ni1A 115.14(14) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1A C2A C3A 107.6(2) . . ?
N1A C2A C1A 123.3(2) . . ?
C3A C2A C1A 129.2(2) . . ?
C2A C3A C4A 106.7(2) . . ?
C2A C3A H3AA 126.7 . . ?
C4A C3A H3AA 126.7 . . ?
N2A C4A C3A 109.4(2) . . ?
N2A C4A C5A 123.6(2) . . ?
C3A C4A C5A 127.0(2) . . ?
C10A C5A C6A 118.9(2) . . ?
C10A C5A C4A 122.4(2) . . ?
C6A C5A C4A 118.7(2) . . ?
C7A C6A C5A 120.4(3) . . ?
C7A C6A H6AA 119.8 . . ?
C5A C6A H6AA 119.8 . . ?
C8A C7A C6A 120.2(3) . . ?
C8A C7A H7AA 119.9 . . ?
C6A C7A H7AA 119.9 . . ?
C7A C8A C9A 119.8(3) . . ?
C7A C8A H8AA 120.1 . . ?
C9A C8A H8AA 120.1 . . ?
C8A C9A C10A 120.3(3) . . ?
C8A C9A H9AA 119.8 . . ?
C10A C9A H9AA 119.8 . . ?
C5A C10A C9A 120.3(3) . . ?
C5A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A N3A N4A 109.81(18) . . ?
C12A N3A B1A 130.3(2) . . ?
N4A N3A B1A 119.09(18) . . ?
C14A N4A N3A 106.32(18) . . ?
C14A N4A Ni1A 136.93(16) . . ?
N3A N4A Ni1A 115.02(14) . . ?
C12A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C12A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N3A C12A C13A 107.7(2) . . ?
N3A C12A C11A 122.5(2) . . ?
C13A C12A C11A 129.8(2) . . ?
C12A C13A C14A 106.3(2) . . ?
C12A C13A H13A 126.8 . . ?
C14A C13A H13A 126.8 . . ?
N4A C14A C13A 109.8(2) . . ?
N4A C14A C15A 122.5(2) . . ?
C13A C14A C15A 127.6(2) . . ?
C20A C15A C16A 119.3(2) . . ?
C20A C15A C14A 121.9(2) . . ?
C16A C15A C14A 118.8(2) . . ?
C17A C16A C15A 120.2(3) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C18A C17A C16A 120.3(3) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C17A C18A C19A 120.1(3) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A C20A 119.8(3) . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A H19A 120.1 . . ?
C15A C20A C19A 120.3(2) . . ?
C15A C20A H20A 119.8 . . ?
C19A C20A H20A 119.8 . . ?
C22A N5A N6A 110.03(19) . . ?
C22A N5A B1A 129.4(2) . . ?
N6A N5A B1A 120.32(18) . . ?
C24A N6A N5A 106.17(18) . . ?
C24A N6A Ni1A 139.84(16) . . ?
N5A N6A Ni1A 113.98(14) . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C22A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N5A C22A C23A 107.5(2) . . ?
N5A C22A C21A 122.9(2) . . ?
C23A C22A C21A 129.6(2) . . ?
C22A C23A C24A 106.5(2) . . ?
C22A C23A H23A 126.7 . . ?
C24A C23A H23A 126.7 . . ?
N6A C24A C23A 109.8(2) . . ?
N6A C24A C25A 123.8(2) . . ?
C23A C24A C25A 126.3(2) . . ?
C30A C25A C26A 119.4(3) . . ?
C30A C25A C24A 120.7(2) . . ?
C26A C25A C24A 119.7(2) . . ?
C27A C26A C25A 120.1(3) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C28A C27A C26A 119.9(3) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.6(3) . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A H28A 119.7 . . ?
C28A C29A C30A 119.6(3) . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A H29A 120.2 . . ?
C29A C30A C25A 120.4(3) . . ?
C29A C30A H30A 119.8 . . ?
C25A C30A H30A 119.8 . . ?
C31A S1A Ni1A 106.63(8) . . ?
C36A C31A C32A 118.2(2) . . ?
C36A C31A S1A 123.95(19) . . ?
C32A C31A S1A 117.81(19) . . ?
C33A C32A C31A 120.9(2) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C32A C33A C34A 120.3(2) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C35A C34A C33A 119.2(2) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 120.8(2) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C35A C36A C31A 120.6(2) . . ?
C35A C36A H36A 119.7 . . ?
C31A C36A H36A 119.7 . . ?
N4B Ni1B N2B 91.29(8) . . ?
N4B Ni1B N6B 91.45(8) . . ?
N2B Ni1B N6B 91.76(8) . . ?
N4B Ni1B S1B 126.50(6) . . ?
N2B Ni1B S1B 130.90(6) . . ?
N6B Ni1B S1B 114.22(6) . . ?
N5B B1B N1B 107.1(2) . . ?
N5B B1B N3B 110.8(2) . . ?
N1B B1B N3B 108.0(2) . . ?
N5B B1B H1B 110.3 . . ?
N1B B1B H1B 110.3 . . ?
N3B B1B H1B 110.3 . . ?
C2B N1B N2B 109.8(2) . . ?
C2B N1B B1B 132.0(2) . . ?
N2B N1B B1B 118.26(19) . . ?
C4B N2B N1B 106.63(19) . . ?
C4B N2B Ni1B 137.21(17) . . ?
N1B N2B Ni1B 115.62(15) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1B C2B C3B 107.5(2) . . ?
N1B C2B C1B 122.3(2) . . ?
C3B C2B C1B 130.2(2) . . ?
C2B C3B C4B 106.5(2) . . ?
C2B C3B H3BA 126.8 . . ?
C4B C3B H3BA 126.8 . . ?
N2B C4B C3B 109.7(2) . . ?
N2B C4B C5B 121.4(2) . . ?
C3B C4B C5B 128.9(2) . . ?
C10B C5B C6B 119.4(2) . . ?
C10B C5B C4B 121.2(2) . . ?
C6B C5B C4B 119.5(2) . . ?
C7B C6B C5B 119.9(2) . . ?
C7B C6B H6BA 120.1 . . ?
C5B C6B H6BA 120.1 . . ?
C6B C7B C8B 120.4(3) . . ?
C6B C7B H7BA 119.8 . . ?
C8B C7B H7BA 119.8 . . ?
C9B C8B C7B 119.9(3) . . ?
C9B C8B H8BA 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C8B C9B C10B 120.3(3) . . ?
C8B C9B H9BA 119.9 . . ?
C10B C9B H9BA 119.9 . . ?
C9B C10B C5B 120.2(3) . . ?
C9B C10B H10B 119.9 . . ?
C5B C10B H10B 119.9 . . ?
C12B N3B N4B 109.6(2) . . ?
C12B N3B B1B 130.8(2) . . ?
N4B N3B B1B 118.81(19) . . ?
C14B N4B N3B 106.96(19) . . ?
C14B N4B Ni1B 137.25(17) . . ?
N3B N4B Ni1B 115.61(15) . . ?
C12B C11B H11D 109.5 . . ?
C12B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C12B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N3B C12B C13B 107.6(2) . . ?
N3B C12B C11B 123.3(2) . . ?
C13B C12B C11B 129.1(2) . . ?
C12B C13B C14B 106.7(2) . . ?
C12B C13B H13B 126.7 . . ?
C14B C13B H13B 126.7 . . ?
N4B C14B C13B 109.2(2) . . ?
N4B C14B C15B 122.9(2) . . ?
C13B C14B C15B 127.8(2) . . ?
C20B C15B C16B 119.0(2) . . ?
C20B C15B C14B 122.5(2) . . ?
C16B C15B C14B 118.5(2) . . ?
C17B C16B C15B 120.5(3) . . ?
C17B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C18B C17B C16B 120.3(3) . . ?
C18B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C17B C18B C19B 120.0(3) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B C20B 120.1(3) . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C15B C20B C19B 120.2(3) . . ?
C15B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C22B N5B N6B 110.1(2) . . ?
C22B N5B B1B 129.3(2) . . ?
N6B N5B B1B 120.35(19) . . ?
C24B N6B N5B 106.1(2) . . ?
C24B N6B Ni1B 137.73(17) . . ?
N5B N6B Ni1B 113.25(14) . . ?
C22B C21B H21D 109.5 . . ?
C22B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C22B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N5B C22B C23B 107.5(2) . . ?
N5B C22B C21B 122.3(2) . . ?
C23B C22B C21B 130.2(2) . . ?
C22B C23B C24B 106.7(2) . . ?
C22B C23B H23B 126.7 . . ?
C24B C23B H23B 126.7 . . ?
N6B C24B C23B 109.6(2) . . ?
N6B C24B C25B 122.7(2) . . ?
C23B C24B C25B 127.5(2) . . ?
C26B C25B C30B 118.7(2) . . ?
C26B C25B C24B 120.1(2) . . ?
C30B C25B C24B 121.1(2) . . ?
C27B C26B C25B 120.5(3) . . ?
C27B C26B H26B 119.8 . . ?
C25B C26B H26B 119.8 . . ?
C28B C27B C26B 120.2(3) . . ?
C28B C27B H27B 119.9 . . ?
C26B C27B H27B 119.9 . . ?
C27B C28B C29B 120.3(3) . . ?
C27B C28B H28B 119.9 . . ?
C29B C28B H28B 119.9 . . ?
C30B C29B C28B 119.6(3) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
C29B C30B C25B 120.8(3) . . ?
C29B C30B H30B 119.6 . . ?
C25B C30B H30B 119.6 . . ?
C31B S1B Ni1B 104.30(8) . . ?
C32B C31B C36B 118.1(2) . . ?
C32B C31B S1B 117.92(19) . . ?
C36B C31B S1B 124.00(19) . . ?
C33B C32B C31B 120.8(2) . . ?
C33B C32B H32B 119.6 . . ?
C31B C32B H32B 119.6 . . ?
C34B C33B C32B 120.7(2) . . ?
C34B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C33B C34B C35B 118.9(3) . . ?
C33B C34B H34B 120.6 . . ?
C35B C34B H34B 120.6 . . ?
C36B C35B C34B 120.8(2) . . ?
C36B C35B H35B 119.6 . . ?
C34B C35B H35B 119.6 . . ?
C35B C36B C31B 120.8(2) . . ?
C35B C36B H36B 119.6 . . ?
C31B C36B H36B 119.6 . . ?

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
N5A B1A N1A C2A 131.3(2) . . . . ?
N3A B1A N1A C2A -110.1(3) . . . . ?
N5A B1A N1A N2A -58.8(3) . . . . ?
N3A B1A N1A N2A 59.8(3) . . . . ?
C2A N1A N2A C4A 0.0(2) . . . . ?
B1A N1A N2A C4A -171.88(19) . . . . ?
C2A N1A N2A Ni1A 173.12(15) . . . . ?
B1A N1A N2A Ni1A 1.3(2) . . . . ?
N6A Ni1A N2A C4A -144.3(2) . . . . ?
N4A Ni1A N2A C4A 122.8(2) . . . . ?
S1A Ni1A N2A C4A -26.8(3) . . . . ?
N6A Ni1A N2A N1A 45.56(15) . . . . ?
N4A Ni1A N2A N1A -47.32(15) . . . . ?
S1A Ni1A N2A N1A 163.08(12) . . . . ?
N2A N1A C2A C3A 0.0(3) . . . . ?
B1A N1A C2A C3A 170.6(2) . . . . ?
N2A N1A C2A C1A -179.5(2) . . . . ?
B1A N1A C2A C1A -8.8(4) . . . . ?
N1A C2A C3A C4A 0.1(3) . . . . ?
C1A C2A C3A C4A 179.4(2) . . . . ?
N1A N2A C4A C3A 0.1(2) . . . . ?
Ni1A N2A C4A C3A -170.66(18) . . . . ?
N1A N2A C4A C5A -179.5(2) . . . . ?
Ni1A N2A C4A C5A 9.8(4) . . . . ?
C2A C3A C4A N2A -0.1(3) . . . . ?
C2A C3A C4A C5A 179.4(2) . . . . ?
N2A C4A C5A C10A 38.0(4) . . . . ?
C3A C4A C5A C10A -141.4(3) . . . . ?
N2A C4A C5A C6A -144.1(2) . . . . ?
C3A C4A C5A C6A 36.5(4) . . . . ?
C10A C5A C6A C7A 0.0(4) . . . . ?
C4A C5A C6A C7A -177.9(2) . . . . ?
C5A C6A C7A C8A -0.7(4) . . . . ?
C6A C7A C8A C9A 0.4(4) . . . . ?
C7A C8A C9A C10A 0.5(5) . . . . ?
C6A C5A C10A C9A 0.9(4) . . . . ?
C4A C5A C10A C9A 178.8(2) . . . . ?
C8A C9A C10A C5A -1.2(4) . . . . ?
N5A B1A N3A C12A -135.5(2) . . . . ?
N1A B1A N3A C12A 106.0(3) . . . . ?
N5A B1A N3A N4A 55.8(3) . . . . ?
N1A B1A N3A N4A -62.8(3) . . . . ?
C12A N3A N4A C14A 0.3(2) . . . . ?
B1A N3A N4A C14A 171.2(2) . . . . ?
C12A N3A N4A Ni1A -167.25(15) . . . . ?
B1A N3A N4A Ni1A 3.7(2) . . . . ?
N2A Ni1A N4A C14A -117.6(2) . . . . ?
N6A Ni1A N4A C14A 150.7(2) . . . . ?
S1A Ni1A N4A C14A 30.8(3) . . . . ?
N2A Ni1A N4A N3A 44.80(15) . . . . ?
N6A Ni1A N4A N3A -46.89(16) . . . . ?
S1A Ni1A N4A N3A -166.73(12) . . . . ?
N4A N3A C12A C13A -0.7(3) . . . . ?
B1A N3A C12A C13A -170.3(2) . . . . ?
N4A N3A C12A C11A 178.6(2) . . . . ?
B1A N3A C12A C11A 9.1(4) . . . . ?
N3A C12A C13A C14A 0.8(3) . . . . ?
C11A C12A C13A C14A -178.5(3) . . . . ?
N3A N4A C14A C13A 0.2(3) . . . . ?
Ni1A N4A C14A C13A 163.63(18) . . . . ?
N3A N4A C14A C15A -178.6(2) . . . . ?
Ni1A N4A C14A C15A -15.2(4) . . . . ?
C12A C13A C14A N4A -0.6(3) . . . . ?
C12A C13A C14A C15A 178.1(2) . . . . ?
N4A C14A C15A C20A -41.2(4) . . . . ?
C13A C14A C15A C20A 140.2(3) . . . . ?
N4A C14A C15A C16A 138.8(2) . . . . ?
C13A C14A C15A C16A -39.8(4) . . . . ?
C20A C15A C16A C17A 0.5(4) . . . . ?
C14A C15A C16A C17A -179.5(2) . . . . ?
C15A C16A C17A C18A 0.1(4) . . . . ?
C16A C17A C18A C19A -0.3(5) . . . . ?
C17A C18A C19A C20A -0.2(4) . . . . ?
C16A C15A C20A C19A -1.0(4) . . . . ?
C14A C15A C20A C19A 179.0(2) . . . . ?
C18A C19A C20A C15A 0.8(4) . . . . ?
N3A B1A N5A C22A 124.5(2) . . . . ?
N1A B1A N5A C22A -118.8(2) . . . . ?
N3A B1A N5A N6A -61.8(3) . . . . ?
N1A B1A N5A N6A 54.9(3) . . . . ?
C22A N5A N6A C24A 0.9(2) . . . . ?
B1A N5A N6A C24A -173.9(2) . . . . ?
C22A N5A N6A Ni1A 179.82(14) . . . . ?
B1A N5A N6A Ni1A 5.0(2) . . . . ?
N2A Ni1A N6A C24A 129.7(3) . . . . ?
N4A Ni1A N6A C24A -139.6(3) . . . . ?
S1A Ni1A N6A C24A -3.4(3) . . . . ?
N2A Ni1A N6A N5A -48.70(15) . . . . ?
N4A Ni1A N6A N5A 42.00(15) . . . . ?
S1A Ni1A N6A N5A 178.24(13) . . . . ?
N6A N5A C22A C23A -1.0(2) . . . . ?
B1A N5A C22A C23A 173.2(2) . . . . ?
N6A N5A C22A C21A 176.7(2) . . . . ?
B1A N5A C22A C21A -9.1(4) . . . . ?
N5A C22A C23A C24A 0.7(3) . . . . ?
C21A C22A C23A C24A -176.7(2) . . . . ?
N5A N6A C24A C23A -0.4(3) . . . . ?
Ni1A N6A C24A C23A -178.90(18) . . . . ?
N5A N6A C24A C25A -176.1(2) . . . . ?
Ni1A N6A C24A C25A 5.4(4) . . . . ?
C22A C23A C24A N6A -0.2(3) . . . . ?
C22A C23A C24A C25A 175.4(2) . . . . ?
N6A C24A C25A C30A 54.2(3) . . . . ?
C23A C24A C25A C30A -120.8(3) . . . . ?
N6A C24A C25A C26A -131.2(3) . . . . ?
C23A C24A C25A C26A 53.8(4) . . . . ?
C30A C25A C26A C27A -0.8(4) . . . . ?
C24A C25A C26A C27A -175.5(2) . . . . ?
C25A C26A C27A C28A 0.9(4) . . . . ?
C26A C27A C28A C29A -0.9(4) . . . . ?
C27A C28A C29A C30A 0.8(4) . . . . ?
C28A C29A C30A C25A -0.7(4) . . . . ?
C26A C25A C30A C29A 0.7(4) . . . . ?
C24A C25A C30A C29A 175.3(2) . . . . ?
N2A Ni1A S1A C31A 67.54(12) . . . . ?
N6A Ni1A S1A C31A 177.08(11) . . . . ?
N4A Ni1A S1A C31A -70.02(12) . . . . ?
Ni1A S1A C31A C36A 7.3(2) . . . . ?
Ni1A S1A C31A C32A -173.34(19) . . . . ?
C36A C31A C32A C33A 0.8(4) . . . . ?
S1A C31A C32A C33A -178.6(2) . . . . ?
C31A C32A C33A C34A -0.6(4) . . . . ?
C32A C33A C34A C35A 0.4(4) . . . . ?
C33A C34A C35A C36A -0.3(4) . . . . ?
C34A C35A C36A C31A 0.5(4) . . . . ?
C32A C31A C36A C35A -0.7(4) . . . . ?
S1A C31A C36A C35A 178.6(2) . . . . ?
N5B B1B N1B C2B -124.4(3) . . . . ?
N3B B1B N1B C2B 116.3(3) . . . . ?
N5B B1B N1B N2B 55.0(3) . . . . ?
N3B B1B N1B N2B -64.3(3) . . . . ?
C2B N1B N2B C4B -0.1(3) . . . . ?
B1B N1B N2B C4B -179.6(2) . . . . ?
C2B N1B N2B Ni1B -173.16(16) . . . . ?
B1B N1B N2B Ni1B 7.3(3) . . . . ?
N4B Ni1B N2B C4B -128.4(2) . . . . ?
N6B Ni1B N2B C4B 140.1(2) . . . . ?
S1B Ni1B N2B C4B 15.4(3) . . . . ?
N4B Ni1B N2B N1B 41.80(16) . . . . ?
N6B Ni1B N2B N1B -49.69(16) . . . . ?
S1B Ni1B N2B N1B -174.42(12) . . . . ?
N2B N1B C2B C3B 0.1(3) . . . . ?
B1B N1B C2B C3B 179.5(2) . . . . ?
N2B N1B C2B C1B -179.0(2) . . . . ?
B1B N1B C2B C1B 0.4(4) . . . . ?
N1B C2B C3B C4B 0.0(3) . . . . ?
C1B C2B C3B C4B 179.0(3) . . . . ?
N1B N2B C4B C3B 0.1(3) . . . . ?
Ni1B N2B C4B C3B 170.84(19) . . . . ?
N1B N2B C4B C5B -179.5(2) . . . . ?
Ni1B N2B C4B C5B -8.8(4) . . . . ?
C2B C3B C4B N2B 0.0(3) . . . . ?
C2B C3B C4B C5B 179.5(2) . . . . ?
N2B C4B C5B C10B -43.0(4) . . . . ?
C3B C4B C5B C10B 137.5(3) . . . . ?
N2B C4B C5B C6B 136.2(3) . . . . ?
C3B C4B C5B C6B -43.3(4) . . . . ?
C10B C5B C6B C7B 0.3(4) . . . . ?
C4B C5B C6B C7B -178.9(2) . . . . ?
C5B C6B C7B C8B 0.8(4) . . . . ?
C6B C7B C8B C9B -1.5(4) . . . . ?
C7B C8B C9B C10B 1.0(4) . . . . ?
C8B C9B C10B C5B 0.2(4) . . . . ?
C6B C5B C10B C9B -0.8(4) . . . . ?
C4B C5B C10B C9B 178.4(2) . . . . ?
N5B B1B N3B C12B 131.3(3) . . . . ?
N1B B1B N3B C12B -111.7(3) . . . . ?
N5B B1B N3B N4B -60.1(3) . . . . ?
N1B B1B N3B N4B 56.9(3) . . . . ?
C12B N3B N4B C14B -0.1(3) . . . . ?
B1B N3B N4B C14B -171.0(2) . . . . ?
C12B N3B N4B Ni1B 175.83(16) . . . . ?
B1B N3B N4B Ni1B 4.9(3) . . . . ?
N2B Ni1B N4B C14B 126.1(2) . . . . ?
N6B Ni1B N4B C14B -142.1(2) . . . . ?
S1B Ni1B N4B C14B -20.1(3) . . . . ?
N2B Ni1B N4B N3B -48.20(16) . . . . ?
N6B Ni1B N4B N3B 43.59(16) . . . . ?
S1B Ni1B N4B N3B 165.55(12) . . . . ?
N4B N3B C12B C13B 0.6(3) . . . . ?
B1B N3B C12B C13B 170.1(2) . . . . ?
N4B N3B C12B C11B -179.2(2) . . . . ?
B1B N3B C12B C11B -9.8(4) . . . . ?
N3B C12B C13B C14B -0.9(3) . . . . ?
C11B C12B C13B C14B 179.0(3) . . . . ?
N3B N4B C14B C13B -0.4(3) . . . . ?
Ni1B N4B C14B C13B -175.05(19) . . . . ?
N3B N4B C14B C15B 176.4(2) . . . . ?
Ni1B N4B C14B C15B 1.8(4) . . . . ?
C12B C13B C14B N4B 0.8(3) . . . . ?
C12B C13B C14B C15B -175.8(2) . . . . ?
N4B C14B C15B C20B 57.8(4) . . . . ?
C13B C14B C15B C20B -126.0(3) . . . . ?
N4B C14B C15B C16B -122.5(3) . . . . ?
C13B C14B C15B C16B 53.7(4) . . . . ?
C20B C15B C16B C17B 0.2(4) . . . . ?
C14B C15B C16B C17B -179.5(2) . . . . ?
C15B C16B C17B C18B 0.1(4) . . . . ?
C16B C17B C18B C19B -0.7(5) . . . . ?
C17B C18B C19B C20B 0.8(5) . . . . ?
C16B C15B C20B C19B 0.0(4) . . . . ?
C14B C15B C20B C19B 179.6(3) . . . . ?
C18B C19B C20B C15B -0.5(4) . . . . ?
N1B B1B N5B C22B 105.2(3) . . . . ?
N3B B1B N5B C22B -137.3(2) . . . . ?
N1B B1B N5B N6B -68.6(3) . . . . ?
N3B B1B N5B N6B 48.9(3) . . . . ?
C22B N5B N6B C24B 1.8(3) . . . . ?
B1B N5B N6B C24B 176.8(2) . . . . ?
C22B N5B N6B Ni1B -162.35(16) . . . . ?
B1B N5B N6B Ni1B 12.6(3) . . . . ?
N4B Ni1B N6B C24B 150.2(3) . . . . ?
N2B Ni1B N6B C24B -118.4(3) . . . . ?
S1B Ni1B N6B C24B 18.6(3) . . . . ?
N4B Ni1B N6B N5B -52.69(16) . . . . ?
N2B Ni1B N6B N5B 38.64(16) . . . . ?
S1B Ni1B N6B N5B 175.71(13) . . . . ?
N6B N5B C22B C23B -0.7(3) . . . . ?
B1B N5B C22B C23B -175.1(2) . . . . ?
N6B N5B C22B C21B 179.3(2) . . . . ?
B1B N5B C22B C21B 5.0(4) . . . . ?
N5B C22B C23B C24B -0.7(3) . . . . ?
C21B C22B C23B C24B 179.3(3) . . . . ?
N5B N6B C24B C23B -2.2(3) . . . . ?
Ni1B N6B C24B C23B 155.9(2) . . . . ?
N5B N6B C24B C25B 173.6(2) . . . . ?
Ni1B N6B C24B C25B -28.3(4) . . . . ?
C22B C23B C24B N6B 1.9(3) . . . . ?
C22B C23B C24B C25B -173.7(2) . . . . ?
N6B C24B C25B C26B 151.8(2) . . . . ?
C23B C24B C25B C26B -33.1(4) . . . . ?
N6B C24B C25B C30B -30.5(4) . . . . ?
C23B C24B C25B C30B 144.6(3) . . . . ?
C30B C25B C26B C27B 1.7(4) . . . . ?
C24B C25B C26B C27B 179.4(2) . . . . ?
C25B C26B C27B C28B 0.5(4) . . . . ?
C26B C27B C28B C29B -1.7(4) . . . . ?
C27B C28B C29B C30B 0.8(4) . . . . ?
C28B C29B C30B C25B 1.4(4) . . . . ?
C26B C25B C30B C29B -2.6(4) . . . . ?
C24B C25B C30B C29B 179.6(2) . . . . ?
N4B Ni1B S1B C31B 72.95(11) . . . . ?
N2B Ni1B S1B C31B -59.75(12) . . . . ?
N6B Ni1B S1B C31B -175.48(11) . . . . ?
Ni1B S1B C31B C32B 177.07(18) . . . . ?
Ni1B S1B C31B C36B -2.5(2) . . . . ?
C36B C31B C32B C33B 1.0(4) . . . . ?
S1B C31B C32B C33B -178.7(2) . . . . ?
C31B C32B C33B C34B -0.1(4) . . . . ?
C32B C33B C34B C35B -0.8(4) . . . . ?
C33B C34B C35B C36B 0.8(4) . . . . ?
C34B C35B C36B C31B 0.1(4) . . . . ?
C32B C31B C36B C35B -1.0(4) . . . . ?
S1B C31B C36B C35B 178.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 1023192'
#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_09083b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            09083b
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H51 B N6 Ni S, C H2 Cl2'
_chemical_formula_sum            'C46 H53 B Cl2 N6 Ni S'
_chemical_formula_weight         862.42

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.656(6)
_cell_length_b                   11.210(4)
_cell_length_c                   22.998(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.227(5)
_cell_angle_gamma                90.00
_cell_volume                     4420(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2901
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.04
_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'

_exptl_special_details           'Prof. M. Jensen - Ohio University'

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15589
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.13
_reflns_number_total             7830
_reflns_number_gt                6404
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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. 

 ---------------------------------------------------------------------------

 Cell for domain  1:   18.659   11.213   22.991    90.09   113.13    89.84

 Figure of merit: 0.829   %(0.1):  87.0   %(0.2):  88.5   %(0.3):  91.6

 Orientation matrix: -0.03846120  0.03758540 -0.03932765
                     -0.04376575 -0.03057002  0.01052587
                      0.00127448  0.07487613  0.02407247

 Percentages of reflections in this domain not consistent with lattice types:
 A: 56.7,  B: 49.1,  C: 46.5,  I: 51.7,  F: 76.2,  O: 66.9  and  R: 64.2%

 RLATT color-coding employed in file: vgy1a.p4p
 White: indexed for first domain
 Red: not yet indexed

   344 reflections within 0.150 of an integer index assigned to domain  1,
   344 of them exclusively;    47 reflections not yet assigned to a domain

 ---------------------------------------------------------------------------

 Cell for domain  2:   18.659   11.213   22.991    90.09   113.13    89.84

 Figure of merit: 0.804   %(0.1):  93.6   %(0.2):  95.7   %(0.3):  95.7

 Orientation matrix:  0.03855507 -0.03769465 -0.01472861
                      0.04367646  0.03045086  0.03857209
                     -0.00148394 -0.07486977  0.02306954

 Rotated from first domain by 179.9 degrees about
 reciprocal axis -0.320 -0.001  1.000  and real axis -0.003  0.000  1.000

 Twin law to convert hkl from first to     -0.998  -0.003  -0.640
 this domain (SHELXL TWIN matrix):          0.001  -1.000  -0.001
                                           -0.005   0.000   0.998

 RLATT color-coding employed in file: vgy1b.p4p
 White: indexed for first domain
 Green: current domain (but not in a previous domain)
 Red: not yet indexed

   178 reflections within 0.150 of an integer index assigned to domain  2,
    44 of them exclusively;     3 reflections not yet assigned to a domain
 ---------------------------------------------------------------------------
;

_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)+(0.0462P)²+5.2010P] 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         7830
_refine_ls_number_parameters     552
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_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 0.76865(3) 0.54852(4) 0.59985(2) 0.02281(12) Uani 1 1 d . . .
S1 S 0.82355(6) 0.72132(8) 0.63899(4) 0.0299(2) Uani 1 1 d . . .
B1 B 0.7604(3) 0.3066(3) 0.5402(2) 0.0294(9) Uani 1 1 d . . .
H1A H 0.7574 0.2172 0.5176 0.035 Uiso 1 1 calc R . .
N1 N 0.83222(17) 0.3753(2) 0.54121(13) 0.0268(6) Uani 1 1 d . . .
N2 N 0.84230(16) 0.4928(2) 0.55935(13) 0.0248(6) Uani 1 1 d . . .
N3 N 0.68668(17) 0.3786(3) 0.50258(14) 0.0292(7) Uani 1 1 d . . .
N4 N 0.67837(17) 0.4930(3) 0.52051(13) 0.0264(6) Uani 1 1 d . . .
N5 N 0.76719(18) 0.2908(2) 0.60818(14) 0.0285(6) Uani 1 1 d . . .
N6 N 0.76903(17) 0.3900(2) 0.64386(13) 0.0268(6) Uani 1 1 d . . .
C1 C 0.8928(2) 0.3377(3) 0.52803(17) 0.0321(9) Uani 1 1 d . . .
C2 C 0.9428(2) 0.4313(3) 0.53741(18) 0.0331(9) Uani 1 1 d . . .
H2A H 0.9908 0.4311 0.5322 0.040 Uiso 1 1 calc R . .
C3 C 0.9096(2) 0.5271(3) 0.55614(15) 0.0246(7) Uani 1 1 d . . .
C4 C 0.8993(3) 0.2114(3) 0.5078(2) 0.0482(11) Uani 1 1 d . . .
H4A H 0.8958 0.1556 0.5394 0.072 Uiso 1 1 calc R . .
H4B H 0.9495 0.2010 0.5041 0.072 Uiso 1 1 calc R . .
H4C H 0.8568 0.1956 0.4668 0.072 Uiso 1 1 calc R . .
C5 C 0.9377(2) 0.6521(3) 0.56701(16) 0.0273(8) Uani 1 1 d . . .
C6 C 0.8940(2) 0.7435(3) 0.52929(18) 0.0349(9) Uani 1 1 d . . .
H6A H 0.8450 0.7261 0.4964 0.042 Uiso 1 1 calc R . .
C7 C 0.9209(3) 0.8605(4) 0.5388(2) 0.0443(10) Uani 1 1 d . . .
H7A H 0.8903 0.9226 0.5125 0.053 Uiso 1 1 calc R . .
C8 C 0.9918(3) 0.8860(4) 0.5863(2) 0.0480(11) Uani 1 1 d . . .
H8A H 1.0098 0.9661 0.5937 0.058 Uiso 1 1 calc R . .
C9 C 1.0364(3) 0.7964(4) 0.6229(2) 0.0503(12) Uani 1 1 d . . .
H9A H 1.0861 0.8140 0.6549 0.060 Uiso 1 1 calc R . .
C10 C 1.0098(2) 0.6795(4) 0.6136(2) 0.0401(9) Uani 1 1 d . . .
H10A H 1.0413 0.6178 0.6395 0.048 Uiso 1 1 calc R . .
C11 C 0.6253(2) 0.3509(3) 0.44834(18) 0.0346(9) Uani 1 1 d . . .
C12 C 0.5771(2) 0.4477(4) 0.43089(18) 0.0396(9) Uani 1 1 d . . .
H12A H 0.5293 0.4541 0.3949 0.047 Uiso 1 1 calc R . .
C13 C 0.6116(2) 0.5351(3) 0.47627(17) 0.0300(8) Uani 1 1 d . . .
C14 C 0.6187(3) 0.2337(4) 0.4151(2) 0.0547(12) Uani 1 1 d . . .
H14A H 0.6177 0.1688 0.4433 0.082 Uiso 1 1 calc R . .
H14B H 0.6636 0.2235 0.4036 0.082 Uiso 1 1 calc R . .
H14C H 0.5705 0.2324 0.3768 0.082 Uiso 1 1 calc R . .
C15 C 0.5849(2) 0.6597(4) 0.47410(17) 0.0375(9) Uani 1 1 d . . .
C16 C 0.5055(3) 0.6837(5) 0.4544(2) 0.0616(14) Uani 1 1 d . . .
H16A H 0.4690 0.6204 0.4467 0.074 Uiso 1 1 calc R . .
C17 C 0.4801(4) 0.8034(7) 0.4460(3) 0.089(2) Uani 1 1 d . . .
H17A H 0.4263 0.8211 0.4334 0.106 Uiso 1 1 calc R . .
C18 C 0.5330(5) 0.8947(6) 0.4561(3) 0.089(2) Uani 1 1 d . . .
H18A H 0.5153 0.9749 0.4489 0.106 Uiso 1 1 calc R . .
C19 C 0.6097(4) 0.8709(4) 0.4759(2) 0.0690(17) Uani 1 1 d . . .
H19A H 0.6459 0.9346 0.4839 0.083 Uiso 1 1 calc R . .
C20 C 0.6362(3) 0.7539(4) 0.48490(18) 0.0446(11) Uani 1 1 d . . .
H20A H 0.6905 0.7384 0.4987 0.054 Uiso 1 1 calc R . .
C21 C 0.7656(2) 0.1904(3) 0.64031(19) 0.0344(8) Uani 1 1 d . . .
C22 C 0.7650(2) 0.2252(3) 0.69725(19) 0.0388(9) Uani 1 1 d . . .
H22A H 0.7629 0.1744 0.7296 0.047 Uiso 1 1 calc R . .
C23 C 0.7680(2) 0.3493(3) 0.69860(17) 0.0318(8) Uani 1 1 d . . .
C24 C 0.7659(3) 0.0675(3) 0.6150(2) 0.0517(12) Uani 1 1 d . . .
H24A H 0.7704 0.0086 0.6478 0.078 Uiso 1 1 calc R . .
H24B H 0.8102 0.0592 0.6027 0.078 Uiso 1 1 calc R . .
H24C H 0.7172 0.0541 0.5781 0.078 Uiso 1 1 calc R . .
C25 C 0.7683(3) 0.4250(3) 0.75083(18) 0.0399(9) Uani 1 1 d . . .
C26 C 0.7179(4) 0.3969(4) 0.7798(3) 0.0694(16) Uani 1 1 d . . .
H26A H 0.6822 0.3327 0.7639 0.083 Uiso 1 1 calc R . .
C27 C 0.7188(5) 0.4604(5) 0.8311(3) 0.104(3) Uani 1 1 d . . .
H27A H 0.6837 0.4403 0.8504 0.124 Uiso 1 1 calc R . .
C28 C 0.7705(5) 0.5533(5) 0.8546(3) 0.099(3) Uani 1 1 d . . .
H28A H 0.7712 0.5971 0.8902 0.119 Uiso 1 1 calc R . .
C29 C 0.8206(4) 0.5825(4) 0.8270(2) 0.0658(16) Uani 1 1 d . . .
H29A H 0.8566 0.6460 0.8438 0.079 Uiso 1 1 calc R . .
C30 C 0.8193(3) 0.5194(4) 0.77395(19) 0.0439(10) Uani 1 1 d . . .
H30A H 0.8534 0.5414 0.7540 0.053 Uiso 1 1 calc R . .
C31 C 0.8092(2) 0.7857(3) 0.70479(16) 0.0254(7) Uani 1 1 d . . .
C32 C 0.7354(2) 0.8080(3) 0.70441(16) 0.0257(8) Uani 1 1 d . . .
C33 C 0.7302(2) 0.8635(3) 0.75681(16) 0.0317(8) Uani 1 1 d . . .
H33A H 0.6800 0.8786 0.7565 0.038 Uiso 1 1 calc R . .
C34 C 0.7952(2) 0.8978(3) 0.80924(16) 0.0280(8) Uani 1 1 d . . .
C35 C 0.8674(2) 0.8775(3) 0.80725(17) 0.0328(9) Uani 1 1 d . . .
H35A H 0.9127 0.9022 0.8422 0.039 Uiso 1 1 calc R . .
C36 C 0.8764(2) 0.8223(4) 0.75623(18) 0.0349(9) Uani 1 1 d . . .
C37 C 0.6621(2) 0.7753(4) 0.64755(17) 0.0342(9) Uani 1 1 d . . .
H37A H 0.6755 0.7786 0.6095 0.041 Uiso 1 1 calc R . .
C38 C 0.6368(2) 0.6482(4) 0.6526(2) 0.0507(12) Uani 1 1 d . . .
H38A H 0.6804 0.5937 0.6595 0.076 Uiso 1 1 calc R . .
H38B H 0.5929 0.6266 0.6133 0.076 Uiso 1 1 calc R . .
H38C H 0.6205 0.6425 0.6882 0.076 Uiso 1 1 calc R . .
C39 C 0.5948(2) 0.8613(5) 0.6357(2) 0.0546(13) Uani 1 1 d . . .
H39A H 0.6125 0.9432 0.6344 0.082 Uiso 1 1 calc R . .
H39B H 0.5761 0.8541 0.6698 0.082 Uiso 1 1 calc R . .
H39C H 0.5523 0.8421 0.5952 0.082 Uiso 1 1 calc R . .
C40 C 0.7892(2) 0.9565(4) 0.86663(17) 0.0343(9) Uani 1 1 d . . .
H40A H 0.8411 0.9480 0.9026 0.041 Uiso 1 1 calc R . .
C41 C 0.7289(2) 0.8980(4) 0.88656(19) 0.0429(10) Uani 1 1 d . . .
H41A H 0.7333 0.9307 0.9274 0.064 Uiso 1 1 calc R . .
H41B H 0.7379 0.8117 0.8905 0.064 Uiso 1 1 calc R . .
H41C H 0.6765 0.9138 0.8546 0.064 Uiso 1 1 calc R . .
C42 C 0.7717(3) 1.0902(4) 0.8562(2) 0.0448(10) Uani 1 1 d . . .
H42A H 0.7701 1.1254 0.8947 0.067 Uiso 1 1 calc R . .
H42B H 0.7212 1.1016 0.8209 0.067 Uiso 1 1 calc R . .
H42C H 0.8126 1.1290 0.8464 0.067 Uiso 1 1 calc R . .
C43 C 0.9586(3) 0.8016(6) 0.7592(2) 0.0650(17) Uani 1 1 d . . .
H43A H 0.9542 0.7614 0.7192 0.078 Uiso 1 1 calc R . .
C44 C 1.0070(3) 0.7221(6) 0.8145(4) 0.110(3) Uani 1 1 d . . .
H44A H 1.0589 0.7107 0.8142 0.165 Uiso 1 1 calc R . .
H44B H 0.9812 0.6445 0.8105 0.165 Uiso 1 1 calc R . .
H44C H 1.0119 0.7598 0.8543 0.165 Uiso 1 1 calc R . .
C45 C 1.0003(4) 0.9183(7) 0.7641(4) 0.109(3) Uani 1 1 d . . .
H45A H 0.9693 0.9700 0.7287 0.163 Uiso 1 1 calc R . .
H45B H 1.0513 0.9037 0.7625 0.163 Uiso 1 1 calc R . .
H45C H 1.0075 0.9574 0.8041 0.163 Uiso 1 1 calc R . .
Cl1 Cl 0.5052(10) 0.0550(17) 0.7338(8) 0.225(6) Uani 0.387(13) 1 d PDU A 1
C46 C 0.4326(10) 0.1650(16) 0.7051(11) 0.137(6) Uani 0.387(13) 1 d PDU A 1
H46A H 0.4021 0.1733 0.7317 0.164 Uiso 0.387(13) 1 calc PR A 1
H46B H 0.3971 0.1512 0.6605 0.164 Uiso 0.387(13) 1 calc PR A 1
Cl2 Cl 0.4958(11) 0.287(2) 0.7137(11) 0.302(8) Uani 0.387(13) 1 d PDU A 1
Cl1' Cl 0.5401(8) 0.1230(8) 0.7329(4) 0.249(6) Uani 0.613(13) 1 d PDU A 2
C46' C 0.4576(10) 0.2108(8) 0.6918(6) 0.127(6) Uani 0.613(13) 1 d PDU A 2
H46C H 0.4119 0.1854 0.7003 0.153 Uiso 0.613(13) 1 calc PR A 2
H46D H 0.4441 0.2105 0.6457 0.153 Uiso 0.613(13) 1 calc PR A 2
Cl2' Cl 0.4935(2) 0.3508(5) 0.72600(17) 0.110(2) Uani 0.613(13) 1 d PDU 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 N4 2.032(3) . ?
Ni1 N2 2.038(3) . ?
Ni1 N6 2.043(3) . ?
Ni1 S1 2.2101(11) . ?
S1 C31 1.789(3) . ?
B1 N5 1.528(5) . ?
B1 N3 1.535(5) . ?
B1 N1 1.537(5) . ?
B1 H1A 1.1200 . ?
N1 C1 1.348(5) . ?
N1 N2 1.372(4) . ?
N2 C3 1.343(4) . ?
N3 C11 1.355(5) . ?
N3 N4 1.374(4) . ?
N4 C13 1.345(4) . ?
N5 C21 1.353(4) . ?
N5 N6 1.375(4) . ?
N6 C23 1.346(4) . ?
C1 C2 1.363(5) . ?
C1 C4 1.510(5) . ?
C2 C3 1.390(5) . ?
C2 H2A 0.9500 . ?
C3 C5 1.483(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.381(5) . ?
C5 C10 1.384(5) . ?
C6 C7 1.390(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.363(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.387(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.365(6) . ?
C11 C14 1.499(6) . ?
C12 C13 1.391(5) . ?
C12 H12A 0.9500 . ?
C13 C15 1.477(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.381(6) . ?
C15 C16 1.394(6) . ?
C16 C17 1.411(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.345(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(5) . ?
C21 C24 1.496(5) . ?
C22 C23 1.392(5) . ?
C22 H22A 0.9500 . ?
C23 C25 1.469(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.382(6) . ?
C25 C26 1.385(6) . ?
C26 C27 1.374(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.362(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.403(6) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(5) . ?
C31 C36 1.403(5) . ?
C32 C33 1.393(5) . ?
C32 C37 1.518(5) . ?
C33 C34 1.384(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(5) . ?
C34 C40 1.518(5) . ?
C35 C36 1.394(5) . ?
C35 H35A 0.9500 . ?
C36 C43 1.525(6) . ?
C37 C38 1.520(6) . ?
C37 C39 1.520(6) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.521(5) . ?
C40 C42 1.532(6) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.504(9) . ?
C43 C44 1.523(9) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cl1 C46 1.757(10) . ?
C46 Cl2 1.762(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl1' C46' 1.755(9) . ?
C46' Cl2' 1.764(9) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?

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
N4 Ni1 N2 88.01(12) . . ?
N4 Ni1 N6 91.05(12) . . ?
N2 Ni1 N6 95.09(11) . . ?
N4 Ni1 S1 136.13(9) . . ?
N2 Ni1 S1 99.61(9) . . ?
N6 Ni1 S1 130.53(9) . . ?
C31 S1 Ni1 119.89(12) . . ?
N5 B1 N3 109.4(3) . . ?
N5 B1 N1 108.9(3) . . ?
N3 B1 N1 109.1(3) . . ?
N5 B1 H1A 109.8 . . ?
N3 B1 H1A 109.8 . . ?
N1 B1 H1A 109.8 . . ?
C1 N1 N2 110.0(3) . . ?
C1 N1 B1 130.0(3) . . ?
N2 N1 B1 120.0(3) . . ?
C3 N2 N1 106.1(3) . . ?
C3 N2 Ni1 138.7(2) . . ?
N1 N2 Ni1 113.4(2) . . ?
C11 N3 N4 109.6(3) . . ?
C11 N3 B1 130.0(3) . . ?
N4 N3 B1 120.2(3) . . ?
C13 N4 N3 106.3(3) . . ?
C13 N4 Ni1 139.8(3) . . ?
N3 N4 Ni1 113.8(2) . . ?
C21 N5 N6 110.4(3) . . ?
C21 N5 B1 130.1(3) . . ?
N6 N5 B1 119.3(3) . . ?
C23 N6 N5 106.1(3) . . ?
C23 N6 Ni1 139.4(2) . . ?
N5 N6 Ni1 114.4(2) . . ?
N1 C1 C2 107.8(3) . . ?
N1 C1 C4 122.6(3) . . ?
C2 C1 C4 129.6(3) . . ?
C1 C2 C3 106.5(3) . . ?
C1 C2 H2A 126.8 . . ?
C3 C2 H2A 126.8 . . ?
N2 C3 C2 109.7(3) . . ?
N2 C3 C5 122.5(3) . . ?
C2 C3 C5 127.7(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 118.3(4) . . ?
C6 C5 C3 120.9(3) . . ?
C10 C5 C3 120.8(3) . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C5 C10 C9 120.6(4) . . ?
C5 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
N3 C11 C12 107.9(3) . . ?
N3 C11 C14 122.7(4) . . ?
C12 C11 C14 129.4(4) . . ?
C11 C12 C13 106.4(3) . . ?
C11 C12 H12A 126.8 . . ?
C13 C12 H12A 126.8 . . ?
N4 C13 C12 109.7(3) . . ?
N4 C13 C15 123.8(3) . . ?
C12 C13 C15 126.2(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.9(4) . . ?
C20 C15 C13 121.1(4) . . ?
C16 C15 C13 119.7(4) . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C15 C20 C19 121.0(5) . . ?
C15 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
N5 C21 C22 107.2(3) . . ?
N5 C21 C24 123.3(3) . . ?
C22 C21 C24 129.5(3) . . ?
C21 C22 C23 106.9(3) . . ?
C21 C22 H22A 126.6 . . ?
C23 C22 H22A 126.6 . . ?
N6 C23 C22 109.5(3) . . ?
N6 C23 C25 124.9(3) . . ?
C22 C23 C25 125.6(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.0(4) . . ?
C30 C25 C23 122.4(4) . . ?
C26 C25 C23 118.5(4) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 119.6(5) . . ?
C25 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 S1 122.9(3) . . ?
C36 C31 S1 116.7(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C37 120.5(3) . . ?
C31 C32 C37 120.9(3) . . ?
C34 C33 C32 122.8(3) . . ?
C34 C33 H33A 118.6 . . ?
C32 C33 H33A 118.6 . . ?
C33 C34 C35 117.0(3) . . ?
C33 C34 C40 122.6(3) . . ?
C35 C34 C40 120.4(3) . . ?
C34 C35 C36 122.9(3) . . ?
C34 C35 H35A 118.6 . . ?
C36 C35 H35A 118.6 . . ?
C35 C36 C31 118.4(3) . . ?
C35 C36 C43 118.8(3) . . ?
C31 C36 C43 122.8(3) . . ?
C32 C37 C38 111.2(3) . . ?
C32 C37 C39 113.7(3) . . ?
C38 C37 C39 110.3(4) . . ?
C32 C37 H37A 107.1 . . ?
C38 C37 H37A 107.1 . . ?
C39 C37 H37A 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 C41 113.1(3) . . ?
C34 C40 C42 111.8(3) . . ?
C41 C40 C42 109.4(3) . . ?
C34 C40 H40A 107.4 . . ?
C41 C40 H40A 107.4 . . ?
C42 C40 H40A 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 109.2(5) . . ?
C45 C43 C36 110.7(5) . . ?
C44 C43 C36 112.4(4) . . ?
C45 C43 H43A 108.2 . . ?
C44 C43 H43A 108.2 . . ?
C36 C43 H43A 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl1 C46 Cl2 96.7(9) . . ?
Cl1 C46 H46A 112.4 . . ?
Cl2 C46 H46A 112.4 . . ?
Cl1 C46 H46B 112.4 . . ?
Cl2 C46 H46B 112.4 . . ?
H46A C46 H46B 110.0 . . ?
Cl1' C46' Cl2' 99.3(7) . . ?
Cl1' C46' H46C 111.9 . . ?
Cl2' C46' H46C 111.9 . . ?
Cl1' C46' H46D 111.9 . . ?
Cl2' C46' H46D 111.9 . . ?
H46C C46' H46D 109.6 . . ?

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
N4 Ni1 S1 C31 107.07(18) . . . . ?
N2 Ni1 S1 C31 -155.73(16) . . . . ?
N6 Ni1 S1 C31 -50.48(18) . . . . ?
N5 B1 N1 C1 110.0(4) . . . . ?
N3 B1 N1 C1 -130.7(4) . . . . ?
N5 B1 N1 N2 -68.0(4) . . . . ?
N3 B1 N1 N2 51.3(4) . . . . ?
C1 N1 N2 C3 0.9(4) . . . . ?
B1 N1 N2 C3 179.2(3) . . . . ?
C1 N1 N2 Ni1 -166.5(2) . . . . ?
B1 N1 N2 Ni1 11.8(4) . . . . ?
N4 Ni1 N2 C3 142.9(4) . . . . ?
N6 Ni1 N2 C3 -126.2(3) . . . . ?
S1 Ni1 N2 C3 6.4(4) . . . . ?
N4 Ni1 N2 N1 -55.6(2) . . . . ?
N6 Ni1 N2 N1 35.3(2) . . . . ?
S1 Ni1 N2 N1 167.9(2) . . . . ?
N5 B1 N3 C11 -123.6(4) . . . . ?
N1 B1 N3 C11 117.4(4) . . . . ?
N5 B1 N3 N4 61.2(4) . . . . ?
N1 B1 N3 N4 -57.7(4) . . . . ?
C11 N3 N4 C13 -0.6(4) . . . . ?
B1 N3 N4 C13 175.5(3) . . . . ?
C11 N3 N4 Ni1 -178.0(2) . . . . ?
B1 N3 N4 Ni1 -1.9(4) . . . . ?
N2 Ni1 N4 C13 -125.9(4) . . . . ?
N6 Ni1 N4 C13 139.0(4) . . . . ?
S1 Ni1 N4 C13 -24.1(4) . . . . ?
N2 Ni1 N4 N3 50.2(2) . . . . ?
N6 Ni1 N4 N3 -44.8(2) . . . . ?
S1 Ni1 N4 N3 152.05(17) . . . . ?
N3 B1 N5 C21 116.7(4) . . . . ?
N1 B1 N5 C21 -124.3(4) . . . . ?
N3 B1 N5 N6 -57.2(4) . . . . ?
N1 B1 N5 N6 61.9(4) . . . . ?
C21 N5 N6 C23 -0.4(4) . . . . ?
B1 N5 N6 C23 174.6(3) . . . . ?
C21 N5 N6 Ni1 -178.4(3) . . . . ?
B1 N5 N6 Ni1 -3.4(4) . . . . ?
N4 Ni1 N6 C23 -129.0(4) . . . . ?
N2 Ni1 N6 C23 142.9(4) . . . . ?
S1 Ni1 N6 C23 35.6(4) . . . . ?
N4 Ni1 N6 N5 48.1(2) . . . . ?
N2 Ni1 N6 N5 -40.0(2) . . . . ?
S1 Ni1 N6 N5 -147.26(19) . . . . ?
N2 N1 C1 C2 -0.2(4) . . . . ?
B1 N1 C1 C2 -178.3(3) . . . . ?
N2 N1 C1 C4 178.9(3) . . . . ?
B1 N1 C1 C4 0.8(6) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
C4 C1 C2 C3 -179.6(4) . . . . ?
N1 N2 C3 C2 -1.3(4) . . . . ?
Ni1 N2 C3 C2 161.1(3) . . . . ?
N1 N2 C3 C5 174.7(3) . . . . ?
Ni1 N2 C3 C5 -22.9(5) . . . . ?
C1 C2 C3 N2 1.2(4) . . . . ?
C1 C2 C3 C5 -174.5(3) . . . . ?
N2 C3 C5 C6 -60.0(5) . . . . ?
C2 C3 C5 C6 115.1(4) . . . . ?
N2 C3 C5 C10 122.6(4) . . . . ?
C2 C3 C5 C10 -62.2(5) . . . . ?
C10 C5 C6 C7 -1.5(6) . . . . ?
C3 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C9 1.6(7) . . . . ?
C7 C8 C9 C10 -1.7(7) . . . . ?
C6 C5 C10 C9 1.5(6) . . . . ?
C3 C5 C10 C9 178.9(4) . . . . ?
C8 C9 C10 C5 0.2(7) . . . . ?
N4 N3 C11 C12 0.2(4) . . . . ?
B1 N3 C11 C12 -175.4(3) . . . . ?
N4 N3 C11 C14 177.5(4) . . . . ?
B1 N3 C11 C14 2.0(6) . . . . ?
N3 C11 C12 C13 0.3(4) . . . . ?
C14 C11 C12 C13 -176.8(4) . . . . ?
N3 N4 C13 C12 0.8(4) . . . . ?
Ni1 N4 C13 C12 177.1(3) . . . . ?
N3 N4 C13 C15 -173.5(3) . . . . ?
Ni1 N4 C13 C15 2.8(6) . . . . ?
C11 C12 C13 N4 -0.7(4) . . . . ?
C11 C12 C13 C15 173.5(3) . . . . ?
N4 C13 C15 C20 42.5(5) . . . . ?
C12 C13 C15 C20 -130.9(4) . . . . ?
N4 C13 C15 C16 -144.3(4) . . . . ?
C12 C13 C15 C16 42.3(6) . . . . ?
C20 C15 C16 C17 0.1(6) . . . . ?
C13 C15 C16 C17 -173.2(4) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C19 -2.2(9) . . . . ?
C17 C18 C19 C20 1.8(9) . . . . ?
C16 C15 C20 C19 -0.5(6) . . . . ?
C13 C15 C20 C19 172.7(4) . . . . ?
C18 C19 C20 C15 -0.5(7) . . . . ?
N6 N5 C21 C22 1.0(4) . . . . ?
B1 N5 C21 C22 -173.2(4) . . . . ?
N6 N5 C21 C24 -178.0(4) . . . . ?
B1 N5 C21 C24 7.7(7) . . . . ?
N5 C21 C22 C23 -1.3(5) . . . . ?
C24 C21 C22 C23 177.7(4) . . . . ?
N5 N6 C23 C22 -0.4(4) . . . . ?
Ni1 N6 C23 C22 176.8(3) . . . . ?
N5 N6 C23 C25 -179.1(4) . . . . ?
Ni1 N6 C23 C25 -1.9(7) . . . . ?
C21 C22 C23 N6 1.1(5) . . . . ?
C21 C22 C23 C25 179.8(4) . . . . ?
N6 C23 C25 C30 -47.4(6) . . . . ?
C22 C23 C25 C30 134.1(4) . . . . ?
N6 C23 C25 C26 135.7(5) . . . . ?
C22 C23 C25 C26 -42.8(7) . . . . ?
C30 C25 C26 C27 -0.7(8) . . . . ?
C23 C25 C26 C27 176.3(5) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C26 C27 C28 C29 0.2(11) . . . . ?
C27 C28 C29 C30 0.8(9) . . . . ?
C26 C25 C30 C29 1.7(6) . . . . ?
C23 C25 C30 C29 -175.2(4) . . . . ?
C28 C29 C30 C25 -1.8(7) . . . . ?
Ni1 S1 C31 C32 -55.4(3) . . . . ?
Ni1 S1 C31 C36 129.4(3) . . . . ?
C36 C31 C32 C33 -2.0(5) . . . . ?
S1 C31 C32 C33 -177.0(3) . . . . ?
C36 C31 C32 C37 176.5(3) . . . . ?
S1 C31 C32 C37 1.4(5) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C37 C32 C33 C34 -178.4(3) . . . . ?
C32 C33 C34 C35 1.7(6) . . . . ?
C32 C33 C34 C40 -179.0(3) . . . . ?
C33 C34 C35 C36 -1.7(6) . . . . ?
C40 C34 C35 C36 179.0(4) . . . . ?
C34 C35 C36 C31 -0.1(6) . . . . ?
C34 C35 C36 C43 -178.7(4) . . . . ?
C32 C31 C36 C35 2.0(6) . . . . ?
S1 C31 C36 C35 177.3(3) . . . . ?
C32 C31 C36 C43 -179.5(4) . . . . ?
S1 C31 C36 C43 -4.1(6) . . . . ?
C33 C32 C37 C38 -92.8(4) . . . . ?
C31 C32 C37 C38 88.7(4) . . . . ?
C33 C32 C37 C39 32.5(5) . . . . ?
C31 C32 C37 C39 -146.0(4) . . . . ?
C33 C34 C40 C41 43.2(5) . . . . ?
C35 C34 C40 C41 -137.6(4) . . . . ?
C33 C34 C40 C42 -80.8(5) . . . . ?
C35 C34 C40 C42 98.4(4) . . . . ?
C35 C36 C43 C45 -61.8(6) . . . . ?
C31 C36 C43 C45 119.7(5) . . . . ?
C35 C36 C43 C44 60.6(6) . . . . ?
C31 C36 C43 C44 -118.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1023193'
#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_08171a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            08171a
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H54 B N7 Ni S, C2 H3 N'
_chemical_formula_sum            'C49 H57 B N8 Ni S'
_chemical_formula_weight         859.61

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.2024(12)
_cell_length_b                   11.8429(13)
_cell_length_c                   19.114(2)
_cell_angle_alpha                98.0180(10)
_cell_angle_beta                 95.8920(10)
_cell_angle_gamma                111.3180(10)
_cell_volume                     2306.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2702
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.30

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8225
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           'Prof. M. Jensen - Ohio University'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27102
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.37
_reflns_number_total             9396
_reflns_number_gt                7750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'Bruker SHELXTL'
_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. 
;

_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)+(0.0314P)²+1.4777P] 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         9396
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.40496(2) 0.718318(19) 0.671834(11) 0.01433(6) Uani 1 1 d . . .
B1 B 0.61095(19) 0.59506(18) 0.65649(10) 0.0171(4) Uani 1 1 d . . .
H1A H 0.6620 0.5335 0.6381 0.020 Uiso 1 1 calc R . .
N1 N 0.57656(13) 0.65089(13) 0.59287(8) 0.0164(3) Uani 1 1 d . . .
N2 N 0.47887(14) 0.69568(13) 0.58932(7) 0.0161(3) Uani 1 1 d . . .
C1 C 0.73182(18) 0.61233(18) 0.51624(10) 0.0241(4) Uani 1 1 d . . .
H1B H 0.8089 0.6585 0.5528 0.036 Uiso 1 1 calc R . .
H1C H 0.7532 0.6260 0.4689 0.036 Uiso 1 1 calc R . .
H1D H 0.7030 0.5241 0.5174 0.036 Uiso 1 1 calc R . .
C2 C 0.62544(17) 0.65575(16) 0.53081(9) 0.0187(4) Uani 1 1 d . . .
C3 C 0.55977(17) 0.70413(16) 0.48699(9) 0.0193(4) Uani 1 1 d . . .
H3A H 0.5745 0.7196 0.4405 0.023 Uiso 1 1 calc R . .
C4 C 0.46686(17) 0.72613(16) 0.52435(9) 0.0174(4) Uani 1 1 d . . .
C5 C 0.36124(17) 0.76195(16) 0.49563(9) 0.0187(4) Uani 1 1 d . . .
C6 C 0.3854(2) 0.84925(18) 0.45163(10) 0.0272(4) Uani 1 1 d . . .
H6A H 0.4711 0.8897 0.4427 0.033 Uiso 1 1 calc R . .
C7 C 0.2846(2) 0.8773(2) 0.42082(12) 0.0362(5) Uani 1 1 d . . .
H7A H 0.3018 0.9372 0.3909 0.043 Uiso 1 1 calc R . .
C8 C 0.1597(2) 0.8193(2) 0.43315(11) 0.0349(5) Uani 1 1 d . . .
H8A H 0.0913 0.8394 0.4120 0.042 Uiso 1 1 calc R . .
C9 C 0.13427(19) 0.73146(19) 0.47655(10) 0.0277(4) Uani 1 1 d . . .
H9A H 0.0482 0.6906 0.4849 0.033 Uiso 1 1 calc R . .
C10 C 0.23463(18) 0.70352(17) 0.50764(10) 0.0221(4) Uani 1 1 d . . .
H10A H 0.2170 0.6437 0.5376 0.027 Uiso 1 1 calc R . .
N3 N 0.48348(13) 0.51556(13) 0.68039(7) 0.0158(3) Uani 1 1 d . . .
N4 N 0.37988(13) 0.55152(13) 0.68227(7) 0.0156(3) Uani 1 1 d . . .
C11 C 0.54700(18) 0.34276(17) 0.71060(10) 0.0232(4) Uani 1 1 d . . .
H11A H 0.5874 0.3407 0.6676 0.035 Uiso 1 1 calc R . .
H11B H 0.5000 0.2582 0.7171 0.035 Uiso 1 1 calc R . .
H11C H 0.6145 0.3879 0.7525 0.035 Uiso 1 1 calc R . .
C12 C 0.45422(17) 0.40608(16) 0.70245(9) 0.0181(4) Uani 1 1 d . . .
C13 C 0.32937(17) 0.36992(16) 0.71744(9) 0.0201(4) Uani 1 1 d . . .
H13A H 0.2824 0.2965 0.7336 0.024 Uiso 1 1 calc R . .
C14 C 0.28580(17) 0.46228(16) 0.70426(9) 0.0180(4) Uani 1 1 d . . .
C15 C 0.15811(17) 0.46797(16) 0.71265(10) 0.0201(4) Uani 1 1 d . . .
C16 C 0.08972(18) 0.50442(17) 0.66162(10) 0.0248(4) Uani 1 1 d . . .
H16A H 0.1233 0.5232 0.6192 0.030 Uiso 1 1 calc R . .
C17 C -0.02728(19) 0.51358(18) 0.67223(12) 0.0313(5) Uani 1 1 d . . .
H17A H -0.0729 0.5392 0.6371 0.038 Uiso 1 1 calc R . .
C18 C -0.0778(2) 0.4858(2) 0.73331(13) 0.0362(5) Uani 1 1 d . . .
H18A H -0.1575 0.4932 0.7406 0.043 Uiso 1 1 calc R . .
C19 C -0.0121(2) 0.4472(2) 0.78374(14) 0.0420(6) Uani 1 1 d . . .
H19A H -0.0471 0.4271 0.8257 0.050 Uiso 1 1 calc R . .
C20 C 0.1054(2) 0.4374(2) 0.77351(12) 0.0320(5) Uani 1 1 d . . .
H20A H 0.1496 0.4098 0.8082 0.038 Uiso 1 1 calc R . .
N5 N 0.70101(14) 0.69520(13) 0.72119(8) 0.0173(3) Uani 1 1 d . . .
N6 N 0.72555(14) 0.64834(14) 0.78018(8) 0.0195(3) Uani 1 1 d . . .
C21 C 0.78462(18) 0.89442(17) 0.67391(11) 0.0249(4) Uani 1 1 d . . .
H21A H 0.6976 0.8940 0.6607 0.037 Uiso 1 1 calc R . .
H21B H 0.8123 0.8614 0.6314 0.037 Uiso 1 1 calc R . .
H21C H 0.8458 0.9792 0.6935 0.037 Uiso 1 1 calc R . .
C22 C 0.78191(17) 0.81602(16) 0.72921(10) 0.0199(4) Uani 1 1 d . . .
C23 C 0.85853(17) 0.84842(17) 0.79561(10) 0.0225(4) Uani 1 1 d . . .
H23A H 0.9235 0.9270 0.8169 0.027 Uiso 1 1 calc R . .
C24 C 0.82081(17) 0.74146(17) 0.82531(9) 0.0210(4) Uani 1 1 d . . .
C25 C 0.87197(18) 0.72146(19) 0.89464(10) 0.0250(4) Uani 1 1 d . . .
C26 C 0.96654(19) 0.8196(2) 0.94389(11) 0.0339(5) Uani 1 1 d . . .
H26A H 0.9968 0.9001 0.9329 0.041 Uiso 1 1 calc R . .
C27 C 1.0166(2) 0.8007(3) 1.00861(12) 0.0466(6) Uani 1 1 d . . .
H27A H 1.0815 0.8680 1.0414 0.056 Uiso 1 1 calc R . .
C28 C 0.9729(2) 0.6851(3) 1.02570(12) 0.0495(7) Uani 1 1 d . . .
H28A H 1.0074 0.6729 1.0703 0.059 Uiso 1 1 calc R . .
C29 C 0.8789(2) 0.5866(3) 0.97808(12) 0.0435(6) Uani 1 1 d . . .
H29A H 0.8486 0.5067 0.9898 0.052 Uiso 1 1 calc R . .
C30 C 0.8288(2) 0.6051(2) 0.91282(11) 0.0319(5) Uani 1 1 d . . .
H30A H 0.7641 0.5373 0.8802 0.038 Uiso 1 1 calc R . .
S1 S 0.45766(4) 0.91166(4) 0.66052(2) 0.01720(10) Uani 1 1 d . . .
C31 C 0.40717(16) 0.99448(15) 0.72849(9) 0.0162(3) Uani 1 1 d . . .
C32 C 0.28895(17) 1.01084(15) 0.71387(9) 0.0173(3) Uani 1 1 d . . .
C33 C 0.25148(17) 1.07548(16) 0.76852(10) 0.0196(4) Uani 1 1 d . . .
H33A H 0.1702 1.0834 0.7596 0.024 Uiso 1 1 calc R . .
C34 C 0.32876(18) 1.12862(17) 0.83544(10) 0.0215(4) Uani 1 1 d . . .
C35 C 0.44645(18) 1.11391(17) 0.84788(10) 0.0217(4) Uani 1 1 d . . .
H35A H 0.5014 1.1516 0.8929 0.026 Uiso 1 1 calc R . .
C36 C 0.48644(17) 1.04594(16) 0.79673(9) 0.0191(4) Uani 1 1 d . . .
C37 C 0.19887(17) 0.95554(16) 0.64225(10) 0.0208(4) Uani 1 1 d . . .
H37A H 0.2499 0.9323 0.6069 0.025 Uiso 1 1 calc R . .
C38 C 0.1464(2) 1.04556(19) 0.61313(11) 0.0332(5) Uani 1 1 d . . .
H38A H 0.2191 1.1218 0.6112 0.050 Uiso 1 1 calc R . .
H38B H 0.0898 1.0647 0.6447 0.050 Uiso 1 1 calc R . .
H38C H 0.0966 1.0078 0.5649 0.050 Uiso 1 1 calc R . .
C39 C 0.08747(19) 0.83740(18) 0.64835(11) 0.0295(4) Uani 1 1 d . . .
H39A H 0.1225 0.7764 0.6602 0.044 Uiso 1 1 calc R . .
H39B H 0.0277 0.8040 0.6026 0.044 Uiso 1 1 calc R . .
H39C H 0.0408 0.8560 0.6861 0.044 Uiso 1 1 calc R . .
C40 C 0.2866(2) 1.19923(19) 0.89392(10) 0.0302(5) Uani 1 1 d . . .
H40A H 0.1975 1.1939 0.8755 0.036 Uiso 1 1 calc R . .
C41 C 0.3764(3) 1.3355(2) 0.91246(12) 0.0410(6) Uani 1 1 d . . .
H41A H 0.3799 1.3711 0.8690 0.061 Uiso 1 1 calc R . .
H41B H 0.4639 1.3434 0.9324 0.061 Uiso 1 1 calc R . .
H41C H 0.3432 1.3794 0.9478 0.061 Uiso 1 1 calc R . .
C42 C 0.2791(2) 1.1413(2) 0.96089(11) 0.0358(5) Uani 1 1 d . . .
H42A H 0.2493 1.1869 0.9973 0.054 Uiso 1 1 calc R . .
H42B H 0.3653 1.1447 0.9798 0.054 Uiso 1 1 calc R . .
H42C H 0.2178 1.0550 0.9484 0.054 Uiso 1 1 calc R . .
C43 C 0.61346(18) 1.03000(17) 0.81559(10) 0.0236(4) Uani 1 1 d . . .
H43A H 0.6109 0.9569 0.7813 0.028 Uiso 1 1 calc R . .
C44 C 0.6331(2) 1.0044(2) 0.89151(11) 0.0323(5) Uani 1 1 d . . .
H44A H 0.7058 0.9773 0.8974 0.048 Uiso 1 1 calc R . .
H44B H 0.5539 0.9396 0.8991 0.048 Uiso 1 1 calc R . .
H44C H 0.6523 1.0800 0.9266 0.048 Uiso 1 1 calc R . .
C45 C 0.72782(19) 1.1422(2) 0.80540(12) 0.0357(5) Uani 1 1 d . . .
H45A H 0.7159 1.1539 0.7558 0.054 Uiso 1 1 calc R . .
H45B H 0.8087 1.1290 0.8159 0.054 Uiso 1 1 calc R . .
H45C H 0.7323 1.2158 0.8380 0.054 Uiso 1 1 calc R . .
N7 N 0.32749(14) 0.74273(13) 0.75040(8) 0.0183(3) Uani 1 1 d . . .
C46 C 0.26870(18) 0.76144(16) 0.79244(10) 0.0216(4) Uani 1 1 d . . .
C47 C 0.1900(2) 0.7876(2) 0.84403(11) 0.0327(5) Uani 1 1 d . . .
H47A H 0.1034 0.7727 0.8188 0.049 Uiso 1 1 calc R . .
H47B H 0.2318 0.8740 0.8687 0.049 Uiso 1 1 calc R . .
H47C H 0.1819 0.7335 0.8792 0.049 Uiso 1 1 calc R . .
N8 N 0.3457(2) 0.6765(2) 0.95405(12) 0.0538(6) Uani 1 1 d . . .
C48 C 0.4166(2) 0.6629(2) 0.91846(12) 0.0365(5) Uani 1 1 d . . .
C49 C 0.5095(2) 0.6469(2) 0.87378(12) 0.0357(5) Uani 1 1 d . . .
H49A H 0.5687 0.6178 0.9002 0.054 Uiso 1 1 calc R . .
H49B H 0.5594 0.7260 0.8611 0.054 Uiso 1 1 calc R . .
H49C H 0.4626 0.5861 0.8300 0.054 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 N7 1.8496(15) . ?
Ni1 N2 1.8859(14) . ?
Ni1 N4 1.9335(14) . ?
Ni1 S1 2.1954(5) . ?
B1 N1 1.542(2) . ?
B1 N3 1.553(2) . ?
B1 N5 1.555(2) . ?
B1 H1A 1.1200 . ?
N1 C2 1.356(2) . ?
N1 N2 1.3785(19) . ?
N2 C4 1.348(2) . ?
C1 C2 1.495(2) . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 C3 1.373(2) . ?
C3 C4 1.400(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.476(2) . ?
C5 C6 1.391(3) . ?
C5 C10 1.393(3) . ?
C6 C7 1.387(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
N3 C12 1.356(2) . ?
N3 N4 1.3759(19) . ?
N4 C14 1.345(2) . ?
C11 C12 1.494(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.379(2) . ?
C13 C14 1.392(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.480(2) . ?
C15 C16 1.389(3) . ?
C15 C20 1.391(3) . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
N5 C22 1.364(2) . ?
N5 N6 1.370(2) . ?
N6 C24 1.338(2) . ?
C21 C22 1.497(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.377(3) . ?
C23 C24 1.402(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.473(3) . ?
C25 C30 1.392(3) . ?
C25 C26 1.398(3) . ?
C26 C27 1.386(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.375(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
S1 C31 1.7801(17) . ?
C31 C32 1.413(2) . ?
C31 C36 1.417(2) . ?
C32 C33 1.398(2) . ?
C32 C37 1.519(2) . ?
C33 C34 1.391(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.393(3) . ?
C34 C40 1.519(3) . ?
C35 C36 1.392(2) . ?
C35 H35A 0.9500 . ?
C36 C43 1.516(2) . ?
C37 C39 1.528(3) . ?
C37 C38 1.532(3) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.526(3) . ?
C40 C42 1.531(3) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.527(3) . ?
C43 C44 1.534(3) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N7 C46 1.137(2) . ?
C46 C47 1.462(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N8 C48 1.138(3) . ?
C48 C49 1.458(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
N7 Ni1 N2 177.46(6) . . ?
N7 Ni1 N4 92.48(6) . . ?
N2 Ni1 N4 89.06(6) . . ?
N7 Ni1 S1 91.35(5) . . ?
N2 Ni1 S1 87.32(4) . . ?
N4 Ni1 S1 173.29(4) . . ?
N1 B1 N3 108.98(14) . . ?
N1 B1 N5 112.64(14) . . ?
N3 B1 N5 109.61(14) . . ?
N1 B1 H1A 108.5 . . ?
N3 B1 H1A 108.5 . . ?
N5 B1 H1A 108.5 . . ?
C2 N1 N2 109.10(14) . . ?
C2 N1 B1 127.97(14) . . ?
N2 N1 B1 122.72(14) . . ?
C4 N2 N1 107.12(13) . . ?
C4 N2 Ni1 133.38(12) . . ?
N1 N2 Ni1 119.11(11) . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 C3 108.28(15) . . ?
N1 C2 C1 123.14(16) . . ?
C3 C2 C1 128.58(16) . . ?
C2 C3 C4 106.35(15) . . ?
C2 C3 H3A 126.8 . . ?
C4 C3 H3A 126.8 . . ?
N2 C4 C3 109.10(15) . . ?
N2 C4 C5 124.00(15) . . ?
C3 C4 C5 126.50(15) . . ?
C6 C5 C10 118.81(17) . . ?
C6 C5 C4 119.96(16) . . ?
C10 C5 C4 121.07(16) . . ?
C7 C6 C5 120.12(19) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C6 120.68(19) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 119.73(19) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 119.80(19) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C5 120.86(17) . . ?
C9 C10 H10A 119.6 . . ?
C5 C10 H10A 119.6 . . ?
C12 N3 N4 109.41(14) . . ?
C12 N3 B1 128.53(14) . . ?
N4 N3 B1 122.06(13) . . ?
C14 N4 N3 106.95(13) . . ?
C14 N4 Ni1 133.24(12) . . ?
N3 N4 Ni1 118.64(11) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 107.79(15) . . ?
N3 C12 C11 123.92(16) . . ?
C13 C12 C11 128.26(16) . . ?
C12 C13 C14 106.39(16) . . ?
C12 C13 H13A 126.8 . . ?
C14 C13 H13A 126.8 . . ?
N4 C14 C13 109.45(15) . . ?
N4 C14 C15 122.81(15) . . ?
C13 C14 C15 127.74(16) . . ?
C16 C15 C20 118.88(17) . . ?
C16 C15 C14 121.71(16) . . ?
C20 C15 C14 119.41(17) . . ?
C17 C16 C15 120.46(19) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.64(19) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 N5 N6 110.52(14) . . ?
C22 N5 B1 134.33(15) . . ?
N6 N5 B1 113.70(14) . . ?
C24 N6 N5 105.98(14) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 107.20(16) . . ?
N5 C22 C21 124.69(16) . . ?
C23 C22 C21 128.11(17) . . ?
C22 C23 C24 105.78(16) . . ?
C22 C23 H23A 127.1 . . ?
C24 C23 H23A 127.1 . . ?
N6 C24 C23 110.50(16) . . ?
N6 C24 C25 119.97(17) . . ?
C23 C24 C25 129.52(17) . . ?
C30 C25 C26 118.17(18) . . ?
C30 C25 C24 121.33(18) . . ?
C26 C25 C24 120.50(19) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C25 C30 C29 121.0(2) . . ?
C25 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C31 S1 Ni1 111.22(6) . . ?
C32 C31 C36 119.98(15) . . ?
C32 C31 S1 119.85(13) . . ?
C36 C31 S1 120.16(13) . . ?
C33 C32 C31 118.50(16) . . ?
C33 C32 C37 119.21(16) . . ?
C31 C32 C37 122.23(15) . . ?
C34 C33 C32 122.47(16) . . ?
C34 C33 H33A 118.8 . . ?
C32 C33 H33A 118.8 . . ?
C33 C34 C35 117.86(16) . . ?
C33 C34 C40 121.62(17) . . ?
C35 C34 C40 120.51(16) . . ?
C36 C35 C34 122.35(17) . . ?
C36 C35 H35A 118.8 . . ?
C34 C35 H35A 118.8 . . ?
C35 C36 C31 118.75(16) . . ?
C35 C36 C43 119.06(16) . . ?
C31 C36 C43 122.19(16) . . ?
C32 C37 C39 109.79(15) . . ?
C32 C37 C38 113.31(15) . . ?
C39 C37 C38 110.72(16) . . ?
C32 C37 H37A 107.6 . . ?
C39 C37 H37A 107.6 . . ?
C38 C37 H37A 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 C41 111.52(17) . . ?
C34 C40 C42 111.02(16) . . ?
C41 C40 C42 110.60(17) . . ?
C34 C40 H40A 107.8 . . ?
C41 C40 H40A 107.8 . . ?
C42 C40 H40A 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 C45 110.52(16) . . ?
C36 C43 C44 112.75(16) . . ?
C45 C43 C44 110.81(16) . . ?
C36 C43 H43A 107.5 . . ?
C45 C43 H43A 107.5 . . ?
C44 C43 H43A 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 N7 Ni1 170.67(15) . . ?
N7 C46 C47 177.3(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 C49 179.0(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
N3 B1 N1 C2 -134.40(17) . . . . ?
N5 B1 N1 C2 103.73(19) . . . . ?
N3 B1 N1 N2 39.8(2) . . . . ?
N5 B1 N1 N2 -82.05(19) . . . . ?
C2 N1 N2 C4 0.96(18) . . . . ?
B1 N1 N2 C4 -174.22(15) . . . . ?
C2 N1 N2 Ni1 -172.86(11) . . . . ?
B1 N1 N2 Ni1 12.0(2) . . . . ?
N7 Ni1 N2 C4 10.3(15) . . . . ?
N4 Ni1 N2 C4 137.52(16) . . . . ?
S1 Ni1 N2 C4 -48.12(16) . . . . ?
N7 Ni1 N2 N1 -178(28) . . . . ?
N4 Ni1 N2 N1 -50.62(12) . . . . ?
S1 Ni1 N2 N1 123.73(12) . . . . ?
N2 N1 C2 C3 0.20(19) . . . . ?
B1 N1 C2 C3 175.05(16) . . . . ?
N2 N1 C2 C1 -179.06(16) . . . . ?
B1 N1 C2 C1 -4.2(3) . . . . ?
N1 C2 C3 C4 -1.2(2) . . . . ?
C1 C2 C3 C4 177.98(18) . . . . ?
N1 N2 C4 C3 -1.73(19) . . . . ?
Ni1 N2 C4 C3 170.83(13) . . . . ?
N1 N2 C4 C5 171.44(15) . . . . ?
Ni1 N2 C4 C5 -16.0(3) . . . . ?
C2 C3 C4 N2 1.8(2) . . . . ?
C2 C3 C4 C5 -171.11(17) . . . . ?
N2 C4 C5 C6 146.02(18) . . . . ?
C3 C4 C5 C6 -42.0(3) . . . . ?
N2 C4 C5 C10 -38.5(3) . . . . ?
C3 C4 C5 C10 133.42(19) . . . . ?
C10 C5 C6 C7 0.3(3) . . . . ?
C4 C5 C6 C7 175.85(18) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
C4 C5 C10 C9 -175.53(17) . . . . ?
N1 B1 N3 C12 141.25(16) . . . . ?
N5 B1 N3 C12 -95.06(19) . . . . ?
N1 B1 N3 N4 -39.3(2) . . . . ?
N5 B1 N3 N4 84.35(18) . . . . ?
C12 N3 N4 C14 -1.20(18) . . . . ?
B1 N3 N4 C14 179.29(14) . . . . ?
C12 N3 N4 Ni1 168.06(11) . . . . ?
B1 N3 N4 Ni1 -11.46(19) . . . . ?
N7 Ni1 N4 C14 34.31(16) . . . . ?
N2 Ni1 N4 C14 -143.67(16) . . . . ?
S1 Ni1 N4 C14 159.1(3) . . . . ?
N7 Ni1 N4 N3 -131.53(12) . . . . ?
N2 Ni1 N4 N3 50.50(12) . . . . ?
S1 Ni1 N4 N3 -6.7(5) . . . . ?
N4 N3 C12 C13 1.12(18) . . . . ?
B1 N3 C12 C13 -179.41(16) . . . . ?
N4 N3 C12 C11 -176.82(15) . . . . ?
B1 N3 C12 C11 2.7(3) . . . . ?
N3 C12 C13 C14 -0.60(19) . . . . ?
C11 C12 C13 C14 177.22(17) . . . . ?
N3 N4 C14 C13 0.81(19) . . . . ?
Ni1 N4 C14 C13 -166.21(12) . . . . ?
N3 N4 C14 C15 -179.74(15) . . . . ?
Ni1 N4 C14 C15 13.2(3) . . . . ?
C12 C13 C14 N4 -0.1(2) . . . . ?
C12 C13 C14 C15 -179.56(17) . . . . ?
N4 C14 C15 C16 44.0(3) . . . . ?
C13 C14 C15 C16 -136.7(2) . . . . ?
N4 C14 C15 C20 -135.33(19) . . . . ?
C13 C14 C15 C20 44.0(3) . . . . ?
C20 C15 C16 C17 1.9(3) . . . . ?
C14 C15 C16 C17 -177.44(17) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C16 C15 C20 C19 -2.0(3) . . . . ?
C14 C15 C20 C19 177.3(2) . . . . ?
C18 C19 C20 C15 0.8(4) . . . . ?
N1 B1 N5 C22 -19.7(3) . . . . ?
N3 B1 N5 C22 -141.26(18) . . . . ?
N1 B1 N5 N6 175.69(13) . . . . ?
N3 B1 N5 N6 54.18(18) . . . . ?
C22 N5 N6 C24 0.95(18) . . . . ?
B1 N5 N6 C24 169.23(14) . . . . ?
N6 N5 C22 C23 -1.26(19) . . . . ?
B1 N5 C22 C23 -166.18(17) . . . . ?
N6 N5 C22 C21 177.84(16) . . . . ?
B1 N5 C22 C21 12.9(3) . . . . ?
N5 C22 C23 C24 1.03(19) . . . . ?
C21 C22 C23 C24 -178.03(17) . . . . ?
N5 N6 C24 C23 -0.28(19) . . . . ?
N5 N6 C24 C25 -179.32(15) . . . . ?
C22 C23 C24 N6 -0.5(2) . . . . ?
C22 C23 C24 C25 178.45(18) . . . . ?
N6 C24 C25 C30 3.9(3) . . . . ?
C23 C24 C25 C30 -174.90(19) . . . . ?
N6 C24 C25 C26 -176.52(17) . . . . ?
C23 C24 C25 C26 4.6(3) . . . . ?
C30 C25 C26 C27 0.7(3) . . . . ?
C24 C25 C26 C27 -178.83(19) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C24 C25 C30 C29 179.12(19) . . . . ?
C28 C29 C30 C25 0.1(3) . . . . ?
N7 Ni1 S1 C31 1.07(8) . . . . ?
N2 Ni1 S1 C31 178.90(8) . . . . ?
N4 Ni1 S1 C31 -123.8(4) . . . . ?
Ni1 S1 C31 C32 -97.03(13) . . . . ?
Ni1 S1 C31 C36 84.15(14) . . . . ?
C36 C31 C32 C33 -1.7(2) . . . . ?
S1 C31 C32 C33 179.52(13) . . . . ?
C36 C31 C32 C37 -178.71(16) . . . . ?
S1 C31 C32 C37 2.5(2) . . . . ?
C31 C32 C33 C34 2.9(3) . . . . ?
C37 C32 C33 C34 -179.99(16) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C32 C33 C34 C40 179.58(17) . . . . ?
C33 C34 C35 C36 -1.7(3) . . . . ?
C40 C34 C35 C36 177.50(17) . . . . ?
C34 C35 C36 C31 2.8(3) . . . . ?
C34 C35 C36 C43 -177.52(17) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
S1 C31 C36 C35 177.73(13) . . . . ?
C32 C31 C36 C43 179.29(16) . . . . ?
S1 C31 C36 C43 -1.9(2) . . . . ?
C33 C32 C37 C39 -77.1(2) . . . . ?
C31 C32 C37 C39 99.93(19) . . . . ?
C33 C32 C37 C38 47.3(2) . . . . ?
C31 C32 C37 C38 -135.70(18) . . . . ?
C33 C34 C40 C41 -115.0(2) . . . . ?
C35 C34 C40 C41 65.8(2) . . . . ?
C33 C34 C40 C42 121.1(2) . . . . ?
C35 C34 C40 C42 -58.0(2) . . . . ?
C35 C36 C43 C45 -83.0(2) . . . . ?
C31 C36 C43 C45 96.6(2) . . . . ?
C35 C36 C43 C44 41.6(2) . . . . ?
C31 C36 C43 C44 -138.75(18) . . . . ?
N2 Ni1 N7 C46 4(2) . . . . ?
N4 Ni1 N7 C46 -123.5(9) . . . . ?
S1 Ni1 N7 C46 62.0(9) . . . . ?
Ni1 N7 C46 C47 -8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.052



#===END
_database_code_depnum_ccdc_archive 'CCDC 1023194'
