# Electronic Supplementary Material (ESI) for Catalysis Science & Technology
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_Ni4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H41 Br2 Cl N2 Ni'
_chemical_formula_sum            'C45 H41 Br2 Cl N2 Ni'
_chemical_formula_weight         863.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_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                   9.6013(19)
_cell_length_b                   16.927(3)
_cell_length_c                   24.799(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.77(3)
_cell_angle_gamma                90.00
_cell_volume                     3959.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26497
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9040
_reflns_number_gt                7654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1218P)^2^+5.1785P] where P=(Fo^2^+2Fc^2^)/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         9040
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.0818
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2163
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_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
Br1 Br 0.42413(7) 0.94008(3) 0.24531(2) 0.04116(18) Uani 1 1 d . . .
N1 N 0.3587(4) 0.7476(2) 0.19096(14) 0.0196(7) Uani 1 1 d . . .
Ni1 Ni 0.35561(6) 0.86143(3) 0.16733(2) 0.02457(17) Uani 1 1 d . . .
C8 C 0.0246(4) 0.6211(3) 0.23894(19) 0.0252(9) Uani 1 1 d . . .
Br2 Br 0.16833(6) 0.89931(4) 0.09993(3) 0.0548(2) Uani 1 1 d . . .
N2 N 0.5424(4) 0.8294(2) 0.14966(15) 0.0228(7) Uani 1 1 d . . .
C1 C 0.5803(5) 0.7591(3) 0.16507(18) 0.0247(9) Uani 1 1 d . . .
Cl Cl -0.11164(12) 0.56608(8) 0.25784(5) 0.0321(3) Uani 1 1 d . . .
C22 C 0.2755(5) 0.6020(3) 0.09924(18) 0.0252(9) Uani 1 1 d . . .
C2 C 0.4767(4) 0.7117(3) 0.19013(18) 0.0228(9) Uani 1 1 d . . .
C3 C 0.5161(5) 0.6313(3) 0.2116(2) 0.0257(9) Uani 1 1 d . . .
H3A H 0.4374 0.6085 0.2265 0.038 Uiso 1 1 calc R . .
H3B H 0.6004 0.6345 0.2407 0.038 Uiso 1 1 calc R . .
H3C H 0.5366 0.5978 0.1818 0.038 Uiso 1 1 calc R . .
C7 C 0.0382(5) 0.6225(3) 0.18430(18) 0.0239(9) Uani 1 1 d . . .
H7A H -0.0276 0.5943 0.1578 0.029 Uiso 1 1 calc R . .
C28 C 0.0232(5) 0.6564(3) 0.06775(17) 0.0249(9) Uani 1 1 d . . .
C13 C 0.6319(5) 0.8824(3) 0.12556(19) 0.0256(9) Uani 1 1 d . . .
C6 C 0.1464(4) 0.6644(3) 0.16794(17) 0.0222(9) Uani 1 1 d . . .
C10 C 0.2258(5) 0.7070(3) 0.26315(18) 0.0239(9) Uani 1 1 d . . .
C11 C 0.3302(5) 0.7545(3) 0.30667(18) 0.0251(9) Uani 1 1 d . . .
H11A H 0.3637 0.8001 0.2868 0.030 Uiso 1 1 calc R . .
C33 C -0.0359(5) 0.5836(3) 0.04905(18) 0.0271(9) Uani 1 1 d . . .
H33A H 0.0125 0.5361 0.0614 0.033 Uiso 1 1 calc R . .
C5 C 0.2420(4) 0.7053(3) 0.20791(18) 0.0211(8) Uani 1 1 d . . .
C9 C 0.1157(5) 0.6648(3) 0.27803(19) 0.0267(9) Uani 1 1 d . . .
H9A H 0.1022 0.6656 0.3150 0.032 Uiso 1 1 calc R . .
C12 C 0.1644(4) 0.6639(3) 0.10812(17) 0.0214(8) Uani 1 1 d . . .
H12A H 0.2045 0.7166 0.1011 0.026 Uiso 1 1 calc R . .
C32 C -0.1647(5) 0.5799(3) 0.0125(2) 0.0329(11) Uani 1 1 d . . .
H32A H -0.2044 0.5302 0.0001 0.039 Uiso 1 1 calc R . .
C30 C -0.1782(6) 0.7210(4) 0.0120(2) 0.0373(12) Uani 1 1 d . . .
H30A H -0.2261 0.7684 -0.0009 0.045 Uiso 1 1 calc R . .
C14 C 0.7441(5) 0.9206(3) 0.1592(2) 0.0323(11) Uani 1 1 d . . .
C40 C 0.2477(5) 0.7901(3) 0.3484(2) 0.0291(10) Uani 1 1 d . . .
C34 C 0.4603(5) 0.7083(3) 0.33148(19) 0.0270(10) Uani 1 1 d . . .
C4 C 0.7187(5) 0.7218(3) 0.1585(2) 0.0351(11) Uani 1 1 d . . .
H4A H 0.7744 0.7599 0.1416 0.053 Uiso 1 1 calc R . .
H4B H 0.6997 0.6750 0.1350 0.053 Uiso 1 1 calc R . .
H4C H 0.7719 0.7062 0.1946 0.053 Uiso 1 1 calc R . .
C16 C 0.7908(5) 0.9911(3) 0.0792(2) 0.0328(11) Uani 1 1 d . . .
C35 C 0.4545(6) 0.6299(3) 0.3492(2) 0.0327(11) Uani 1 1 d . . .
H35A H 0.3656 0.6037 0.3450 0.039 Uiso 1 1 calc R . .
C20 C 0.4868(6) 0.8481(4) 0.0318(2) 0.0425(13) Uani 1 1 d . . .
H20A H 0.4809 0.8657 -0.0062 0.064 Uiso 1 1 calc R . .
H20B H 0.3952 0.8565 0.0430 0.064 Uiso 1 1 calc R . .
H20C H 0.5108 0.7918 0.0346 0.064 Uiso 1 1 calc R . .
C41 C 0.2548(6) 0.7581(4) 0.4003(2) 0.0403(13) Uani 1 1 d . . .
H41A H 0.3164 0.7151 0.4122 0.048 Uiso 1 1 calc R . .
C18 C 0.5999(5) 0.8948(3) 0.0689(2) 0.0293(10) Uani 1 1 d . . .
C39 C 0.5938(5) 0.7444(3) 0.3375(2) 0.0374(12) Uani 1 1 d . . .
H39A H 0.6006 0.7971 0.3251 0.045 Uiso 1 1 calc R . .
C31 C -0.2356(5) 0.6499(4) -0.0060(2) 0.0367(12) Uani 1 1 d . . .
H31A H -0.3234 0.6479 -0.0310 0.044 Uiso 1 1 calc R . .
C19 C 0.7860(7) 0.9055(4) 0.2207(2) 0.0468(15) Uani 1 1 d . . .
H19A H 0.7216 0.8665 0.2318 0.070 Uiso 1 1 calc R . .
H19B H 0.7798 0.9550 0.2407 0.070 Uiso 1 1 calc R . .
H19C H 0.8834 0.8855 0.2291 0.070 Uiso 1 1 calc R . .
C26 C 0.3889(6) 0.4754(3) 0.1161(2) 0.0396(13) Uani 1 1 d . . .
H26A H 0.3939 0.4251 0.1332 0.048 Uiso 1 1 calc R . .
C17 C 0.6801(5) 0.9496(3) 0.0467(2) 0.0330(11) Uani 1 1 d . . .
H17A H 0.6593 0.9593 0.0083 0.040 Uiso 1 1 calc R . .
C27 C 0.2821(5) 0.5285(3) 0.12347(19) 0.0313(10) Uani 1 1 d . . .
H27A H 0.2145 0.5139 0.1451 0.038 Uiso 1 1 calc R . .
C29 C -0.0493(5) 0.7248(3) 0.0492(2) 0.0303(10) Uani 1 1 d . . .
H29A H -0.0112 0.7747 0.0618 0.036 Uiso 1 1 calc R . .
C15 C 0.8230(5) 0.9749(3) 0.1346(2) 0.0320(11) Uani 1 1 d . . .
H15A H 0.9007 1.0013 0.1567 0.038 Uiso 1 1 calc R . .
C25 C 0.4871(6) 0.4954(4) 0.0842(2) 0.0431(14) Uani 1 1 d . . .
H25A H 0.5594 0.4592 0.0793 0.052 Uiso 1 1 calc R . .
C23 C 0.3732(5) 0.6214(3) 0.0663(2) 0.0333(11) Uani 1 1 d . . .
H23A H 0.3672 0.6713 0.0484 0.040 Uiso 1 1 calc R . .
C21 C 0.8767(6) 1.0503(4) 0.0540(3) 0.0462(14) Uani 1 1 d . . .
H21A H 0.9491 1.0734 0.0828 0.069 Uiso 1 1 calc R . .
H21B H 0.8143 1.0921 0.0360 0.069 Uiso 1 1 calc R . .
H21C H 0.9228 1.0238 0.0269 0.069 Uiso 1 1 calc R . .
C24 C 0.4787(6) 0.5690(4) 0.0592(2) 0.0454(15) Uani 1 1 d . . .
H24A H 0.5457 0.5835 0.0372 0.055 Uiso 1 1 calc R . .
C44 C 0.0824(8) 0.8870(4) 0.3679(3) 0.0615(19) Uani 1 1 d . . .
H44A H 0.0239 0.9315 0.3567 0.074 Uiso 1 1 calc R . .
C38 C 0.7164(6) 0.7042(5) 0.3614(3) 0.0559(18) Uani 1 1 d . . .
H38A H 0.8059 0.7298 0.3657 0.067 Uiso 1 1 calc R . .
C36 C 0.5780(6) 0.5902(4) 0.3728(2) 0.0440(14) Uani 1 1 d . . .
H36A H 0.5728 0.5372 0.3849 0.053 Uiso 1 1 calc R . .
C45 C 0.1651(7) 0.8555(4) 0.3332(3) 0.0450(14) Uani 1 1 d . . .
H45A H 0.1647 0.8792 0.2985 0.054 Uiso 1 1 calc R . .
C37 C 0.7081(7) 0.6276(4) 0.3788(3) 0.0518(16) Uani 1 1 d . . .
H37A H 0.7919 0.6002 0.3949 0.062 Uiso 1 1 calc R . .
C43 C 0.0853(8) 0.8530(4) 0.4199(3) 0.0565(18) Uani 1 1 d . . .
H43A H 0.0286 0.8740 0.4441 0.068 Uiso 1 1 calc R . .
C42 C 0.1702(8) 0.7899(4) 0.4348(2) 0.0517(16) Uani 1 1 d . . .
H42A H 0.1722 0.7667 0.4698 0.062 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0634(4) 0.0240(3) 0.0351(3) -0.0055(2) 0.0067(3) -0.0033(2)
N1 0.0208(16) 0.0191(17) 0.0182(17) -0.0021(14) 0.0017(13) -0.0019(14)
Ni1 0.0254(3) 0.0198(3) 0.0281(3) 0.0017(2) 0.0038(2) 0.0023(2)
C8 0.0176(19) 0.029(2) 0.029(2) 0.0052(19) 0.0028(17) 0.0052(17)
Br2 0.0441(3) 0.0381(3) 0.0689(5) 0.0091(3) -0.0239(3) 0.0010(2)
N2 0.0220(17) 0.0234(19) 0.0230(18) -0.0017(15) 0.0040(14) -0.0023(14)
C1 0.026(2) 0.025(2) 0.022(2) -0.0008(18) 0.0007(17) 0.0020(18)
Cl 0.0230(5) 0.0412(7) 0.0323(6) 0.0120(5) 0.0055(4) -0.0025(5)
C22 0.024(2) 0.030(2) 0.019(2) -0.0077(18) -0.0004(16) -0.0004(18)
C2 0.0185(18) 0.025(2) 0.022(2) -0.0027(17) -0.0019(16) -0.0006(16)
C3 0.026(2) 0.021(2) 0.029(2) 0.0040(18) 0.0027(18) 0.0027(17)
C7 0.023(2) 0.026(2) 0.021(2) 0.0034(18) 0.0000(16) 0.0038(17)
C28 0.025(2) 0.034(3) 0.0153(19) 0.0022(18) 0.0030(16) -0.0034(18)
C13 0.024(2) 0.027(2) 0.026(2) 0.0022(19) 0.0037(17) 0.0001(18)
C6 0.025(2) 0.024(2) 0.0170(19) 0.0034(17) 0.0025(16) 0.0050(17)
C10 0.027(2) 0.026(2) 0.018(2) -0.0018(17) 0.0028(16) 0.0019(17)
C11 0.032(2) 0.022(2) 0.020(2) -0.0044(17) 0.0031(17) -0.0003(18)
C33 0.034(2) 0.029(2) 0.019(2) -0.0042(18) 0.0062(18) -0.0048(19)
C5 0.0219(19) 0.019(2) 0.022(2) -0.0003(16) 0.0034(16) 0.0045(16)
C9 0.026(2) 0.031(2) 0.024(2) 0.0015(19) 0.0056(17) 0.0049(18)
C12 0.0222(19) 0.023(2) 0.019(2) 0.0010(16) 0.0031(16) 0.0019(16)
C32 0.029(2) 0.037(3) 0.031(2) -0.007(2) 0.0016(19) -0.007(2)
C30 0.034(3) 0.042(3) 0.031(3) 0.003(2) -0.006(2) 0.006(2)
C14 0.032(2) 0.038(3) 0.027(2) 0.000(2) 0.0042(19) -0.002(2)
C40 0.034(2) 0.027(2) 0.025(2) -0.0064(19) 0.0042(19) 0.0000(19)
C34 0.027(2) 0.029(2) 0.023(2) -0.0107(19) 0.0008(17) 0.0014(18)
C4 0.027(2) 0.032(3) 0.049(3) 0.006(2) 0.013(2) 0.006(2)
C16 0.026(2) 0.028(2) 0.047(3) 0.004(2) 0.012(2) 0.0035(19)
C35 0.034(2) 0.029(3) 0.033(3) -0.002(2) 0.001(2) 0.004(2)
C20 0.041(3) 0.055(4) 0.029(3) -0.001(3) -0.001(2) -0.014(3)
C41 0.046(3) 0.050(3) 0.027(3) 0.003(2) 0.014(2) 0.003(3)
C18 0.031(2) 0.027(2) 0.028(2) 0.0018(19) 0.0025(19) 0.0023(19)
C39 0.035(3) 0.034(3) 0.041(3) -0.014(2) 0.002(2) -0.001(2)
C31 0.022(2) 0.056(3) 0.029(2) -0.003(2) -0.0025(18) -0.004(2)
C19 0.047(3) 0.058(4) 0.032(3) 0.001(3) -0.004(2) -0.015(3)
C26 0.042(3) 0.036(3) 0.034(3) -0.009(2) -0.012(2) 0.012(2)
C17 0.036(3) 0.034(3) 0.028(2) 0.006(2) 0.003(2) -0.002(2)
C27 0.037(2) 0.034(3) 0.022(2) -0.004(2) -0.0005(19) -0.001(2)
C29 0.036(2) 0.026(2) 0.027(2) -0.0016(19) -0.0003(19) -0.001(2)
C15 0.029(2) 0.031(3) 0.036(3) 0.000(2) 0.0036(19) -0.007(2)
C25 0.034(3) 0.051(4) 0.041(3) -0.017(3) 0.000(2) 0.009(2)
C23 0.034(2) 0.037(3) 0.029(2) 0.003(2) 0.005(2) -0.002(2)
C21 0.034(3) 0.044(3) 0.062(4) 0.010(3) 0.014(3) -0.009(2)
C24 0.031(3) 0.067(4) 0.041(3) -0.019(3) 0.012(2) -0.007(3)
C44 0.077(5) 0.047(4) 0.067(5) -0.002(3) 0.031(4) 0.021(4)
C38 0.024(3) 0.070(5) 0.068(4) -0.022(4) -0.005(3) -0.003(3)
C36 0.049(3) 0.038(3) 0.040(3) -0.003(2) -0.007(2) 0.020(3)
C45 0.059(4) 0.038(3) 0.042(3) 0.000(3) 0.019(3) 0.013(3)
C37 0.043(3) 0.055(4) 0.050(4) -0.007(3) -0.009(3) 0.019(3)
C43 0.064(4) 0.061(4) 0.052(4) -0.020(3) 0.029(3) 0.008(3)
C42 0.073(4) 0.057(4) 0.028(3) -0.007(3) 0.017(3) 0.008(3)

_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
Br1 Ni1 2.3387(9) . ?
N1 C2 1.289(6) . ?
N1 C5 1.457(6) . ?
N1 Ni1 2.012(4) . ?
Ni1 N2 1.999(4) . ?
Ni1 Br2 2.3054(11) . ?
C8 C7 1.385(6) . ?
C8 C9 1.391(7) . ?
C8 Cl 1.740(5) . ?
N2 C1 1.283(6) . ?
N2 C13 1.446(6) . ?
C1 C2 1.500(6) . ?
C1 C4 1.507(6) . ?
C22 C27 1.377(7) . ?
C22 C23 1.394(7) . ?
C22 C12 1.540(6) . ?
C2 C3 1.485(6) . ?
C7 C6 1.380(6) . ?
C28 C29 1.384(7) . ?
C28 C33 1.400(7) . ?
C28 C12 1.533(6) . ?
C13 C14 1.392(7) . ?
C13 C18 1.396(7) . ?
C6 C5 1.402(6) . ?
C6 C12 1.525(6) . ?
C10 C9 1.382(7) . ?
C10 C5 1.408(6) . ?
C10 C11 1.553(6) . ?
C11 C34 1.505(6) . ?
C11 C40 1.539(7) . ?
C33 C32 1.392(7) . ?
C32 C31 1.400(8) . ?
C30 C31 1.362(8) . ?
C30 C29 1.400(7) . ?
C14 C15 1.401(7) . ?
C14 C19 1.525(7) . ?
C40 C45 1.372(8) . ?
C40 C41 1.387(7) . ?
C34 C35 1.401(7) . ?
C34 C39 1.402(7) . ?
C16 C15 1.379(7) . ?
C16 C17 1.397(7) . ?
C16 C21 1.505(7) . ?
C35 C36 1.393(7) . ?
C20 C18 1.509(7) . ?
C41 C42 1.392(8) . ?
C18 C17 1.384(7) . ?
C39 C38 1.393(8) . ?
C26 C25 1.381(9) . ?
C26 C27 1.401(7) . ?
C25 C24 1.387(9) . ?
C23 C24 1.381(8) . ?
C44 C45 1.382(9) . ?
C44 C43 1.408(10) . ?
C38 C37 1.374(10) . ?
C36 C37 1.383(10) . ?
C43 C42 1.353(10) . ?

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
C2 N1 C5 119.9(4) . . ?
C2 N1 Ni1 114.3(3) . . ?
C5 N1 Ni1 125.8(3) . . ?
N2 Ni1 N1 80.75(15) . . ?
N2 Ni1 Br2 121.78(11) . . ?
N1 Ni1 Br2 116.40(10) . . ?
N2 Ni1 Br1 102.13(11) . . ?
N1 Ni1 Br1 108.51(10) . . ?
Br2 Ni1 Br1 120.13(4) . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 Cl 119.0(4) . . ?
C9 C8 Cl 120.2(4) . . ?
C1 N2 C13 122.8(4) . . ?
C1 N2 Ni1 113.7(3) . . ?
C13 N2 Ni1 123.3(3) . . ?
N2 C1 C2 116.6(4) . . ?
N2 C1 C4 124.3(4) . . ?
C2 C1 C4 119.2(4) . . ?
C27 C22 C23 119.2(5) . . ?
C27 C22 C12 121.9(4) . . ?
C23 C22 C12 118.9(4) . . ?
N1 C2 C3 126.3(4) . . ?
N1 C2 C1 114.0(4) . . ?
C3 C2 C1 119.6(4) . . ?
C6 C7 C8 120.6(4) . . ?
C29 C28 C33 118.6(4) . . ?
C29 C28 C12 118.5(4) . . ?
C33 C28 C12 122.9(4) . . ?
C14 C13 C18 122.2(4) . . ?
C14 C13 N2 119.6(4) . . ?
C18 C13 N2 118.2(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C12 120.8(4) . . ?
C5 C6 C12 120.8(4) . . ?
C9 C10 C5 118.6(4) . . ?
C9 C10 C11 120.6(4) . . ?
C5 C10 C11 120.8(4) . . ?
C34 C11 C40 114.9(4) . . ?
C34 C11 C10 113.2(4) . . ?
C40 C11 C10 108.9(4) . . ?
C32 C33 C28 120.7(5) . . ?
C6 C5 C10 121.4(4) . . ?
C6 C5 N1 118.5(4) . . ?
C10 C5 N1 120.1(4) . . ?
C10 C9 C8 120.1(4) . . ?
C6 C12 C28 112.8(3) . . ?
C6 C12 C22 110.5(3) . . ?
C28 C12 C22 113.7(4) . . ?
C33 C32 C31 119.6(5) . . ?
C31 C30 C29 120.6(5) . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C19 123.4(5) . . ?
C15 C14 C19 118.8(5) . . ?
C45 C40 C41 119.7(5) . . ?
C45 C40 C11 118.3(5) . . ?
C41 C40 C11 122.0(5) . . ?
C35 C34 C39 118.0(5) . . ?
C35 C34 C11 122.8(4) . . ?
C39 C34 C11 119.3(5) . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 C21 120.4(5) . . ?
C17 C16 C21 120.9(5) . . ?
C36 C35 C34 120.5(5) . . ?
C40 C41 C42 119.0(6) . . ?
C17 C18 C13 117.8(4) . . ?
C17 C18 C20 119.9(5) . . ?
C13 C18 C20 122.2(5) . . ?
C38 C39 C34 121.0(6) . . ?
C30 C31 C32 119.9(5) . . ?
C25 C26 C27 120.9(6) . . ?
C18 C17 C16 121.8(5) . . ?
C22 C27 C26 119.8(5) . . ?
C28 C29 C30 120.6(5) . . ?
C16 C15 C14 121.7(5) . . ?
C26 C25 C24 119.1(5) . . ?
C24 C23 C22 120.8(5) . . ?
C23 C24 C25 120.2(5) . . ?
C45 C44 C43 119.8(6) . . ?
C37 C38 C39 120.1(6) . . ?
C37 C36 C35 120.4(6) . . ?
C40 C45 C44 120.6(6) . . ?
C38 C37 C36 120.1(5) . . ?
C42 C43 C44 118.7(6) . . ?
C43 C42 C41 122.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 945629'
#######################################################################
#
#                 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_Ni5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H45 Br2 Cl N2 Ni'
_chemical_formula_sum            'C47 H45 Br2 Cl N2 Ni'
_chemical_formula_weight         891.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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                   9.922(2)
_cell_length_b                   16.840(3)
_cell_length_c                   24.975(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.41(3)
_cell_angle_gamma                90.00
_cell_volume                     4128.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_T_max  1.0000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27562
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.46
_reflns_number_total             9393
_reflns_number_gt                6962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1120P)^2^+10.6844P] where P=(Fo^2^+2Fc^2^)/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         9393
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.1333
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2722
_refine_ls_wR_factor_gt          0.2363
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.13763(8) 0.85486(5) 0.33031(4) 0.0329(2) Uani 1 1 d . . .
N1 N 0.1447(5) 0.7394(3) 0.3087(2) 0.0260(11) Uani 1 1 d . . .
Br2 Br 0.31471(10) 0.89660(5) 0.39435(4) 0.0677(3) Uani 1 1 d . . .
C47 C 0.5236(7) 0.5815(4) 0.4465(3) 0.0357(15) Uani 1 1 d . . .
H47A H 0.4808 0.5329 0.4344 0.043 Uiso 1 1 calc R . .
Br1 Br 0.06393(12) 0.93219(5) 0.25439(4) 0.0692(4) Uani 1 1 d . . .
C3 C -0.0013(7) 0.6200(4) 0.2916(3) 0.0319(14) Uani 1 1 d . . .
H3A H 0.0754 0.5978 0.2759 0.048 Uiso 1 1 calc R . .
H3B H -0.0824 0.6215 0.2640 0.048 Uiso 1 1 calc R . .
H3C H -0.0195 0.5868 0.3220 0.048 Uiso 1 1 calc R . .
Cl Cl 0.61277(18) 0.56858(13) 0.23846(8) 0.0498(5) Uani 1 1 d . . .
C8 C 0.4772(7) 0.6204(4) 0.2585(3) 0.0353(15) Uani 1 1 d . . .
C2 C 0.0330(6) 0.7020(4) 0.3113(3) 0.0313(14) Uani 1 1 d . . .
C42 C 0.4643(7) 0.6539(4) 0.4281(2) 0.0308(13) Uani 1 1 d . . .
C10 C 0.2773(7) 0.7016(4) 0.2362(3) 0.0326(14) Uani 1 1 d . . .
C12 C 0.3308(7) 0.6577(4) 0.3892(2) 0.0296(13) Uani 1 1 d . . .
H12A H 0.2887 0.7099 0.3963 0.036 Uiso 1 1 calc R . .
C5 C 0.2585(6) 0.6989(4) 0.2905(3) 0.0281(13) Uani 1 1 d . . .
C9 C 0.3877(7) 0.6615(4) 0.2206(3) 0.0331(14) Uani 1 1 d . . .
H9A H 0.4018 0.6622 0.1838 0.040 Uiso 1 1 calc R . .
C36 C 0.2286(7) 0.5954(4) 0.3997(3) 0.0345(15) Uani 1 1 d . . .
C6 C 0.3525(6) 0.6600(4) 0.3297(3) 0.0292(13) Uani 1 1 d . . .
N2 N -0.0396(6) 0.8186(4) 0.3499(3) 0.0431(15) Uani 1 1 d . . .
C24 C 0.0507(7) 0.6999(4) 0.1714(3) 0.0339(14) Uani 1 1 d . . .
C44 C 0.6505(8) 0.7216(5) 0.4827(3) 0.052(2) Uani 1 1 d . . .
H44A H 0.6924 0.7700 0.4958 0.063 Uiso 1 1 calc R . .
C7 C 0.4620(6) 0.6210(4) 0.3127(3) 0.0298(13) Uani 1 1 d . . .
H7A H 0.5268 0.5946 0.3384 0.036 Uiso 1 1 calc R . .
C1 C -0.0724(7) 0.7475(4) 0.3375(3) 0.0368(15) Uani 1 1 d . . .
C45 C 0.7089(8) 0.6512(5) 0.5005(3) 0.0482(19) Uani 1 1 d . . .
H45A H 0.7921 0.6503 0.5248 0.058 Uiso 1 1 calc R . .
C46 C 0.6446(8) 0.5804(5) 0.4824(3) 0.0420(17) Uani 1 1 d . . .
H46A H 0.6840 0.5311 0.4947 0.050 Uiso 1 1 calc R . .
C29 C 0.0565(8) 0.6214(4) 0.1551(3) 0.0399(16) Uani 1 1 d . . .
H29A H 0.1417 0.5947 0.1590 0.048 Uiso 1 1 calc R . .
C30 C 0.2503(7) 0.7846(5) 0.1502(3) 0.0407(17) Uani 1 1 d . . .
C43 C 0.5305(8) 0.7240(5) 0.4459(3) 0.0450(18) Uani 1 1 d . . .
H43A H 0.4938 0.7737 0.4329 0.054 Uiso 1 1 calc R . .
C40 C 0.1289(10) 0.4649(5) 0.3855(3) 0.054(2) Uani 1 1 d . . .
H40A H 0.1292 0.4135 0.3697 0.065 Uiso 1 1 calc R . .
C41 C 0.2267(8) 0.5210(4) 0.3762(3) 0.0403(16) Uani 1 1 d . . .
H41A H 0.2925 0.5079 0.3536 0.048 Uiso 1 1 calc R . .
C11 C 0.1783(7) 0.7479(4) 0.1946(3) 0.0362(15) Uani 1 1 d . . .
H11A H 0.1449 0.7936 0.2146 0.043 Uiso 1 1 calc R . .
C25 C -0.0757(8) 0.7370(5) 0.1658(3) 0.0470(19) Uani 1 1 d . . .
H25A H -0.0813 0.7906 0.1772 0.056 Uiso 1 1 calc R . .
C37 C 0.1314(7) 0.6122(5) 0.4327(3) 0.0389(16) Uani 1 1 d . . .
H37A H 0.1320 0.6629 0.4494 0.047 Uiso 1 1 calc R . .
C26 C -0.1928(8) 0.6982(5) 0.1442(4) 0.055(2) Uani 1 1 d . . .
H26A H -0.2778 0.7252 0.1400 0.066 Uiso 1 1 calc R . .
C35 C 0.2719(10) 0.7430(6) 0.1041(3) 0.059(2) Uani 1 1 d . . .
H35A H 0.2392 0.6902 0.0989 0.071 Uiso 1 1 calc R . .
C13 C -0.1317(8) 0.8715(4) 0.3743(4) 0.048(2) Uani 1 1 d . . .
C31 C 0.3004(9) 0.8604(5) 0.1573(4) 0.057(2) Uani 1 1 d . . .
H31A H 0.2890 0.8891 0.1891 0.069 Uiso 1 1 calc R . .
C39 C 0.0311(9) 0.4847(5) 0.4178(3) 0.054(2) Uani 1 1 d . . .
H39A H -0.0378 0.4476 0.4231 0.064 Uiso 1 1 calc R . .
C14 C -0.2420(8) 0.9070(6) 0.3411(4) 0.067(3) Uani 1 1 d . . .
C28 C -0.0620(9) 0.5815(5) 0.1330(3) 0.051(2) Uani 1 1 d . . .
H28A H -0.0569 0.5281 0.1212 0.061 Uiso 1 1 calc R . .
C16 C -0.2952(9) 0.9786(5) 0.4205(5) 0.063(3) Uani 1 1 d . . .
C32 C 0.3679(11) 0.8957(6) 0.1183(4) 0.076(3) Uani 1 1 d . . .
H32A H 0.4004 0.9487 0.1234 0.092 Uiso 1 1 calc R . .
C27 C -0.1862(8) 0.6193(5) 0.1283(4) 0.058(2) Uani 1 1 d . . .
H27A H -0.2671 0.5916 0.1143 0.070 Uiso 1 1 calc R . .
C4 C -0.1999(7) 0.7058(5) 0.3469(4) 0.050(2) Uani 1 1 d . . .
H4A H -0.2577 0.7425 0.3638 0.076 Uiso 1 1 calc R . .
H4B H -0.1764 0.6602 0.3709 0.076 Uiso 1 1 calc R . .
H4C H -0.2490 0.6873 0.3123 0.076 Uiso 1 1 calc R . .
C38 C 0.0345(9) 0.5580(6) 0.4419(3) 0.053(2) Uani 1 1 d . . .
H38A H -0.0302 0.5711 0.4651 0.064 Uiso 1 1 calc R . .
C18 C -0.1010(9) 0.8877(5) 0.4290(4) 0.054(2) Uani 1 1 d . . .
C33 C 0.3877(11) 0.8554(7) 0.0731(4) 0.071(3) Uani 1 1 d . . .
H33A H 0.4334 0.8799 0.0465 0.086 Uiso 1 1 calc R . .
C23 C -0.3825(10) 1.0364(6) 0.4455(5) 0.079(3) Uani 1 1 d . . .
H23A H -0.4550 1.0560 0.4178 0.118 Uiso 1 1 calc R . .
H23B H -0.3265 1.0810 0.4610 0.118 Uiso 1 1 calc R . .
H23C H -0.4231 1.0098 0.4742 0.118 Uiso 1 1 calc R . .
C20 C 0.0170(13) 0.8502(8) 0.4668(5) 0.091(4) Uani 1 1 d . . .
H20A H 0.1084 0.8666 0.4661 0.109 Uiso 1 1 calc R . .
C34 C 0.3404(11) 0.7778(7) 0.0661(4) 0.073(3) Uani 1 1 d . . .
H34A H 0.3554 0.7486 0.0349 0.088 Uiso 1 1 calc R . .
C15 C -0.3217(9) 0.9595(6) 0.3657(5) 0.071(3) Uani 1 1 d . . .
H15A H -0.3978 0.9835 0.3443 0.085 Uiso 1 1 calc R . .
C19 C -0.2803(11) 0.8904(10) 0.2813(6) 0.112(6) Uani 1 1 d . . .
H19A H -0.2775 0.9409 0.2611 0.135 Uiso 1 1 calc R . .
H19B H -0.2114 0.8544 0.2695 0.135 Uiso 1 1 calc R . .
C17 C -0.1841(10) 0.9410(6) 0.4517(4) 0.064(2) Uani 1 1 d . . .
H17A H -0.1651 0.9522 0.4893 0.077 Uiso 1 1 calc R . .
C21 C -0.0133(13) 0.7919(15) 0.5021(6) 0.178(11) Uani 1 1 d . . .
H21A H 0.0709 0.7738 0.5242 0.268 Uiso 1 1 calc R . .
H21B H -0.0571 0.7470 0.4815 0.268 Uiso 1 1 calc R . .
H21C H -0.0751 0.8134 0.5257 0.268 Uiso 1 1 calc R . .
C22 C -0.4163(14) 0.8543(10) 0.2667(8) 0.151(9) Uani 1 1 d . . .
H22A H -0.4345 0.8459 0.2274 0.227 Uiso 1 1 calc R . .
H22B H -0.4857 0.8897 0.2776 0.227 Uiso 1 1 calc R . .
H22C H -0.4191 0.8031 0.2852 0.227 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0311(4) 0.0229(4) 0.0441(5) -0.0017(4) 0.0036(3) -0.0026(3)
N1 0.030(3) 0.019(2) 0.027(3) 0.002(2) -0.003(2) -0.002(2)
Br2 0.0696(6) 0.0380(5) 0.0823(7) -0.0097(4) -0.0331(5) 0.0032(4)
C47 0.046(4) 0.033(3) 0.029(3) 0.002(3) 0.011(3) 0.007(3)
Br1 0.1124(9) 0.0284(4) 0.0580(6) 0.0046(4) -0.0176(5) 0.0110(4)
C3 0.036(3) 0.019(3) 0.040(4) -0.001(3) 0.004(3) -0.008(3)
Cl 0.0330(8) 0.0701(13) 0.0477(11) -0.0151(10) 0.0103(7) 0.0056(9)
C8 0.031(3) 0.043(4) 0.032(4) -0.002(3) 0.008(3) -0.004(3)
C2 0.033(3) 0.026(3) 0.035(4) 0.001(3) 0.004(3) -0.006(3)
C42 0.042(3) 0.028(3) 0.022(3) 0.005(3) 0.003(2) 0.001(3)
C10 0.037(3) 0.030(3) 0.030(3) 0.005(3) 0.003(3) -0.007(3)
C12 0.039(3) 0.027(3) 0.023(3) -0.002(2) 0.002(2) 0.007(3)
C5 0.030(3) 0.024(3) 0.030(3) 0.004(3) 0.001(2) -0.003(2)
C9 0.040(3) 0.040(4) 0.022(3) 0.004(3) 0.012(3) -0.004(3)
C36 0.048(4) 0.028(3) 0.026(3) 0.004(3) 0.000(3) 0.001(3)
C6 0.035(3) 0.025(3) 0.028(3) 0.000(3) 0.004(2) -0.002(3)
N2 0.035(3) 0.031(3) 0.067(4) -0.009(3) 0.016(3) -0.006(3)
C24 0.032(3) 0.032(3) 0.036(4) 0.010(3) 0.000(3) -0.002(3)
C44 0.053(5) 0.043(4) 0.053(5) -0.006(4) -0.019(4) -0.004(4)
C7 0.032(3) 0.033(3) 0.024(3) 0.005(3) 0.003(2) 0.001(3)
C1 0.028(3) 0.038(4) 0.044(4) -0.002(3) 0.005(3) 0.000(3)
C45 0.052(4) 0.054(5) 0.035(4) 0.003(4) -0.007(3) -0.003(4)
C46 0.052(4) 0.041(4) 0.033(4) 0.009(3) 0.005(3) 0.012(3)
C29 0.043(4) 0.038(4) 0.038(4) 0.012(3) 0.006(3) -0.003(3)
C30 0.041(4) 0.051(4) 0.027(3) 0.018(3) -0.002(3) -0.012(3)
C43 0.059(5) 0.033(4) 0.039(4) 0.000(3) -0.005(3) 0.007(3)
C40 0.082(6) 0.038(4) 0.039(4) 0.013(3) -0.007(4) -0.018(4)
C41 0.051(4) 0.034(4) 0.034(4) 0.004(3) 0.001(3) -0.003(3)
C11 0.037(3) 0.030(3) 0.038(4) 0.009(3) -0.007(3) -0.011(3)
C25 0.045(4) 0.036(4) 0.056(5) 0.011(4) -0.005(3) 0.000(3)
C37 0.046(4) 0.044(4) 0.028(3) 0.008(3) 0.009(3) 0.007(3)
C26 0.037(4) 0.054(5) 0.071(6) 0.008(4) -0.008(4) -0.001(4)
C35 0.076(6) 0.062(5) 0.037(4) 0.007(4) 0.003(4) -0.023(5)
C13 0.037(4) 0.026(3) 0.083(6) -0.012(4) 0.021(4) -0.005(3)
C31 0.063(5) 0.057(5) 0.049(5) 0.020(4) -0.003(4) -0.018(4)
C39 0.055(5) 0.062(5) 0.041(4) 0.025(4) -0.003(4) -0.016(4)
C14 0.036(4) 0.068(6) 0.093(7) -0.041(6) -0.002(4) 0.001(4)
C28 0.060(5) 0.034(4) 0.056(5) 0.002(4) -0.002(4) -0.015(4)
C16 0.052(5) 0.038(4) 0.104(8) -0.020(5) 0.032(5) -0.008(4)
C32 0.085(7) 0.070(7) 0.071(7) 0.030(6) 0.001(6) -0.040(6)
C27 0.040(4) 0.047(5) 0.085(7) 0.007(5) -0.001(4) -0.017(4)
C4 0.037(4) 0.045(4) 0.075(6) -0.011(4) 0.024(4) -0.012(3)
C38 0.055(5) 0.066(6) 0.042(4) 0.018(4) 0.016(4) 0.000(4)
C18 0.061(5) 0.039(4) 0.069(6) 0.005(4) 0.036(4) 0.006(4)
C33 0.080(7) 0.090(7) 0.043(5) 0.027(5) 0.005(4) -0.040(6)
C23 0.051(5) 0.066(6) 0.128(10) -0.029(6) 0.040(6) 0.009(5)
C20 0.086(8) 0.115(10) 0.081(8) 0.043(7) 0.042(6) 0.055(7)
C34 0.098(7) 0.089(7) 0.032(4) 0.012(5) 0.009(5) -0.047(6)
C15 0.037(4) 0.060(6) 0.115(9) -0.023(6) 0.007(5) 0.005(4)
C19 0.057(6) 0.158(14) 0.110(10) -0.074(10) -0.028(6) 0.040(7)
C17 0.063(6) 0.065(6) 0.070(6) 0.000(5) 0.032(5) -0.004(5)
C21 0.063(7) 0.39(3) 0.088(10) 0.096(16) 0.017(7) 0.052(13)
C22 0.088(9) 0.124(13) 0.213(19) -0.077(13) -0.074(11) 0.044(9)

_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 N2 1.989(6) . ?
Ni1 N1 2.023(5) . ?
Ni1 Br2 2.3059(14) . ?
Ni1 Br1 2.3282(13) . ?
N1 C2 1.285(8) . ?
N1 C5 1.448(8) . ?
C47 C46 1.390(10) . ?
C47 C42 1.401(9) . ?
C3 C2 1.488(8) . ?
Cl C8 1.738(7) . ?
C8 C7 1.383(9) . ?
C8 C9 1.384(10) . ?
C2 C1 1.519(9) . ?
C42 C43 1.392(10) . ?
C42 C12 1.526(9) . ?
C10 C9 1.391(9) . ?
C10 C5 1.395(9) . ?
C10 C11 1.536(9) . ?
C12 C36 1.509(10) . ?
C12 C6 1.533(9) . ?
C5 C6 1.410(9) . ?
C36 C41 1.383(10) . ?
C36 C37 1.386(10) . ?
C6 C7 1.388(9) . ?
N2 C1 1.267(9) . ?
N2 C13 1.471(9) . ?
C24 C29 1.386(10) . ?
C24 C25 1.390(10) . ?
C24 C11 1.542(9) . ?
C44 C45 1.366(11) . ?
C44 C43 1.395(10) . ?
C1 C4 1.496(9) . ?
C45 C46 1.395(11) . ?
C29 C28 1.396(11) . ?
C30 C31 1.372(11) . ?
C30 C35 1.390(12) . ?
C30 C11 1.533(10) . ?
C40 C39 1.390(13) . ?
C40 C41 1.398(11) . ?
C25 C26 1.372(11) . ?
C37 C38 1.371(11) . ?
C26 C27 1.391(13) . ?
C35 C34 1.378(12) . ?
C13 C18 1.382(13) . ?
C13 C14 1.407(13) . ?
C31 C32 1.394(13) . ?
C39 C38 1.372(13) . ?
C14 C15 1.388(13) . ?
C14 C19 1.512(15) . ?
C28 C27 1.377(12) . ?
C16 C15 1.392(15) . ?
C16 C17 1.404(14) . ?
C16 C23 1.499(12) . ?
C32 C33 1.356(15) . ?
C18 C17 1.394(12) . ?
C18 C20 1.529(14) . ?
C33 C34 1.391(14) . ?
C20 C21 1.38(2) . ?
C19 C22 1.476(18) . ?

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
N2 Ni1 N1 80.6(2) . . ?
N2 Ni1 Br2 122.3(2) . . ?
N1 Ni1 Br2 115.21(14) . . ?
N2 Ni1 Br1 100.9(2) . . ?
N1 Ni1 Br1 109.82(15) . . ?
Br2 Ni1 Br1 120.74(5) . . ?
C2 N1 C5 120.3(5) . . ?
C2 N1 Ni1 113.2(4) . . ?
C5 N1 Ni1 126.5(4) . . ?
C46 C47 C42 120.3(7) . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 Cl 119.0(5) . . ?
C9 C8 Cl 120.0(5) . . ?
N1 C2 C3 126.5(6) . . ?
N1 C2 C1 115.3(6) . . ?
C3 C2 C1 118.2(6) . . ?
C43 C42 C47 118.6(6) . . ?
C43 C42 C12 119.5(6) . . ?
C47 C42 C12 122.0(6) . . ?
C9 C10 C5 118.6(6) . . ?
C9 C10 C11 120.6(6) . . ?
C5 C10 C11 120.8(6) . . ?
C36 C12 C42 113.7(5) . . ?
C36 C12 C6 112.3(5) . . ?
C42 C12 C6 112.8(5) . . ?
C10 C5 C6 121.4(6) . . ?
C10 C5 N1 120.7(5) . . ?
C6 C5 N1 117.9(5) . . ?
C8 C9 C10 120.2(6) . . ?
C41 C36 C37 118.0(7) . . ?
C41 C36 C12 121.6(6) . . ?
C37 C36 C12 120.4(6) . . ?
C7 C6 C5 118.4(6) . . ?
C7 C6 C12 120.7(6) . . ?
C5 C6 C12 120.8(6) . . ?
C1 N2 C13 121.4(6) . . ?
C1 N2 Ni1 115.8(5) . . ?
C13 N2 Ni1 122.7(4) . . ?
C29 C24 C25 118.4(7) . . ?
C29 C24 C11 122.9(6) . . ?
C25 C24 C11 118.7(6) . . ?
C45 C44 C43 121.3(7) . . ?
C8 C7 C6 120.3(6) . . ?
N2 C1 C4 126.7(7) . . ?
N2 C1 C2 114.5(6) . . ?
C4 C1 C2 118.8(6) . . ?
C44 C45 C46 119.0(7) . . ?
C47 C46 C45 120.6(7) . . ?
C24 C29 C28 120.4(7) . . ?
C31 C30 C35 118.6(7) . . ?
C31 C30 C11 118.7(7) . . ?
C35 C30 C11 122.7(7) . . ?
C42 C43 C44 120.2(7) . . ?
C39 C40 C41 119.6(8) . . ?
C36 C41 C40 120.6(8) . . ?
C30 C11 C10 112.0(6) . . ?
C30 C11 C24 112.6(6) . . ?
C10 C11 C24 113.3(5) . . ?
C26 C25 C24 121.6(8) . . ?
C38 C37 C36 122.0(7) . . ?
C25 C26 C27 119.7(8) . . ?
C34 C35 C30 120.6(9) . . ?
C18 C13 C14 122.6(8) . . ?
C18 C13 N2 117.9(7) . . ?
C14 C13 N2 119.4(8) . . ?
C30 C31 C32 120.6(9) . . ?
C38 C39 C40 119.8(8) . . ?
C15 C14 C13 116.9(9) . . ?
C15 C14 C19 118.6(9) . . ?
C13 C14 C19 124.4(8) . . ?
C27 C28 C29 120.2(8) . . ?
C15 C16 C17 117.5(8) . . ?
C15 C16 C23 121.5(10) . . ?
C17 C16 C23 121.0(10) . . ?
C33 C32 C31 120.7(9) . . ?
C28 C27 C26 119.7(7) . . ?
C37 C38 C39 119.9(8) . . ?
C13 C18 C17 118.1(9) . . ?
C13 C18 C20 124.5(8) . . ?
C17 C18 C20 117.4(9) . . ?
C32 C33 C34 119.2(8) . . ?
C21 C20 C18 118.0(11) . . ?
C35 C34 C33 120.3(10) . . ?
C14 C15 C16 123.0(10) . . ?
C22 C19 C14 114.1(14) . . ?
C18 C17 C16 121.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.138

#==END
_database_code_depnum_ccdc_archive 'CCDC 945630'