# Electronic Supplementary Material (ESI) for Dalton Transactions
# 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_Ni3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H84 Cl2 N4 Ni'
_chemical_formula_weight         1591.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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)/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                   17.393(4)
_cell_length_b                   15.219(3)
_cell_length_c                   18.207(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.81(3)
_cell_angle_gamma                90.00
_cell_volume                     4794.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .0000
_exptl_absorpt_correction_T_max  .0000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_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            36390
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.46
_reflns_number_total             10927
_reflns_number_gt                7714
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1077P)^2^+3.2721P] 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         10927
_refine_ls_number_parameters     530
_refine_ls_number_restraints     744
_refine_ls_R_factor_ref          0.1051
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.2164
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.039
_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
Ni1 Ni 1.0000 0.5000 0.0000 0.01743(16) Uani 1 2 d SU . .
Cl1 Cl 1.02977(5) 0.63511(5) 0.06496(5) 0.0230(2) Uani 1 1 d U . .
N2 N 0.93765(15) 0.46911(17) 0.09829(14) 0.0169(5) Uani 1 1 d U . .
N1 N 1.08455(16) 0.43307(17) 0.06770(15) 0.0197(6) Uani 1 1 d U . .
C9 C 0.77546(19) 0.5823(2) 0.18178(18) 0.0198(6) Uani 1 1 d U . .
H9 H 0.7680 0.6216 0.2210 0.024 Uiso 1 1 calc R . .
C37 C 0.61077(19) 0.6580(2) 0.07931(18) 0.0218(7) Uani 1 1 d U . .
C6 C 0.98500(19) 0.4366(2) 0.14956(18) 0.0199(6) Uani 1 1 d U . .
H6 H 0.9681 0.4248 0.1966 0.024 Uiso 1 1 calc R . .
C19 C 0.8751(2) 0.7170(2) 0.30816(19) 0.0228(7) Uani 1 1 d U . .
H19 H 0.8839 0.6772 0.3483 0.027 Uiso 1 1 calc R . .
C30 C 0.63266(19) 0.5953(2) 0.14376(18) 0.0206(6) Uani 1 1 d U . .
H30 H 0.5943 0.5462 0.1391 0.025 Uiso 1 1 calc R . .
C12 C 0.79725(18) 0.4583(2) 0.07360(17) 0.0179(6) Uani 1 1 d U . .
C16 C 0.65941(19) 0.4589(2) 0.03193(19) 0.0219(7) Uani 1 1 d U . .
H16 H 0.6086 0.4803 0.0355 0.026 Uiso 1 1 calc R . .
C14 C 0.74614(19) 0.3632(2) -0.02767(18) 0.0199(6) Uani 1 1 d U . .
C7 C 0.86300(18) 0.4944(2) 0.11814(18) 0.0177(6) Uani 1 1 d U . .
C11 C 0.72211(19) 0.4902(2) 0.08162(18) 0.0190(6) Uani 1 1 d U . .
C8 C 0.85225(19) 0.5557(2) 0.17235(18) 0.0191(6) Uani 1 1 d U . .
C17 C 0.91996(19) 0.6003(2) 0.21918(17) 0.0197(6) Uani 1 1 d U . .
H17 H 0.9632 0.6062 0.1872 0.024 Uiso 1 1 calc R . .
C15 C 0.67224(19) 0.3982(2) -0.02077(19) 0.0221(7) Uani 1 1 d U . .
H15 H 0.6299 0.3788 -0.0539 0.026 Uiso 1 1 calc R . .
C42 C 0.6652(2) 0.7089(2) 0.0475(2) 0.0255(7) Uani 1 1 d U . .
H42 H 0.7182 0.7052 0.0659 0.031 Uiso 1 1 calc R . .
C10 C 0.71171(19) 0.5547(2) 0.13768(18) 0.0195(6) Uani 1 1 d U . .
C31 C 0.62604(19) 0.6389(2) 0.21856(18) 0.0209(7) Uani 1 1 d U . .
C43 C 0.7619(2) 0.2943(2) -0.08533(19) 0.0240(7) Uani 1 1 d U . .
H43 H 0.8171 0.3016 -0.0951 0.029 Uiso 1 1 calc R . .
C22 C 0.8509(2) 0.8360(2) 0.1926(2) 0.0263(7) Uani 1 1 d U . .
H22 H 0.8427 0.8767 0.1530 0.032 Uiso 1 1 calc R . .
C13 C 0.80772(19) 0.3936(2) 0.01988(18) 0.0202(6) Uani 1 1 d U . .
H13 H 0.8579 0.3705 0.0163 0.024 Uiso 1 1 calc R . .
C18 C 0.89522(18) 0.6934(2) 0.23830(18) 0.0207(7) Uani 1 1 d U . .
C44 C 0.7535(2) 0.2006(2) -0.05736(19) 0.0242(7) Uani 1 1 d U . .
C23 C 0.88409(19) 0.7549(2) 0.18116(19) 0.0221(7) Uani 1 1 d U . .
H23 H 0.8994 0.7409 0.1339 0.026 Uiso 1 1 calc R . .
C24 C 0.9507(2) 0.5462(2) 0.28712(19) 0.0242(7) Uani 1 1 d U . .
C26 C 0.9339(3) 0.4400(3) 0.3828(2) 0.0345(9) Uani 1 1 d U . .
H26 H 0.9011 0.4027 0.4075 0.041 Uiso 1 1 calc R . .
C33 C 0.6389(2) 0.7650(2) 0.3007(2) 0.0278(8) Uani 1 1 d U . .
H33 H 0.6492 0.8259 0.3083 0.033 Uiso 1 1 calc R . .
C5 C 1.06527(19) 0.4173(2) 0.13626(19) 0.0222(7) Uani 1 1 d U . .
C1 C 1.1553(2) 0.4088(2) 0.0530(2) 0.0255(7) Uani 1 1 d U . .
H1 H 1.1686 0.4151 0.0040 0.031 Uiso 1 1 calc R . .
C21 C 0.8296(2) 0.8579(2) 0.2623(2) 0.0280(8) Uani 1 1 d U . .
H21 H 0.8065 0.9132 0.2702 0.034 Uiso 1 1 calc R . .
C41 C 0.6425(2) 0.7653(3) -0.0113(2) 0.0322(8) Uani 1 1 d U . .
H41 H 0.6801 0.7995 -0.0326 0.039 Uiso 1 1 calc R . .
C49 C 0.7046(2) 0.1772(2) -0.0056(2) 0.0334(8) Uani 1 1 d U . .
H49 H 0.6723 0.2206 0.0129 0.040 Uiso 1 1 calc R . .
C20 C 0.8422(2) 0.7989(2) 0.3188(2) 0.0287(8) Uani 1 1 d U . .
H20 H 0.8282 0.8141 0.3662 0.034 Uiso 1 1 calc R . .
C38 C 0.5341(2) 0.6641(3) 0.0511(2) 0.0316(8) Uani 1 1 d U . .
H38 H 0.4964 0.6296 0.0722 0.038 Uiso 1 1 calc R . .
C36 C 0.6082(2) 0.5878(2) 0.27805(19) 0.0273(7) Uani 1 1 d U . .
H36 H 0.5971 0.5271 0.2707 0.033 Uiso 1 1 calc R . .
C32 C 0.64125(19) 0.7285(2) 0.2307(2) 0.0242(7) Uani 1 1 d U . .
H32 H 0.6532 0.7647 0.1909 0.029 Uiso 1 1 calc R . .
C4 C 1.1155(2) 0.3826(3) 0.1925(2) 0.0294(8) Uani 1 1 d U . .
H4 H 1.0993 0.3726 0.2400 0.035 Uiso 1 1 calc R . .
C2 C 1.2107(2) 0.3746(3) 0.1066(2) 0.0312(8) Uani 1 1 d U . .
H2 H 1.2610 0.3600 0.0944 0.037 Uiso 1 1 calc R . .
C28 C 1.0593(3) 0.5007(3) 0.3712(2) 0.0398(10) Uani 1 1 d U . .
H28 H 1.1127 0.5047 0.3877 0.048 Uiso 1 1 calc R . .
C25 C 0.9035(2) 0.4899(2) 0.3227(2) 0.0282(8) Uani 1 1 d U . .
H25 H 0.8501 0.4855 0.3058 0.034 Uiso 1 1 calc R . .
C50 C 0.7128(2) 0.3137(3) -0.1576(2) 0.0306(8) Uani 1 1 d U . .
C27 C 1.0126(3) 0.4449(3) 0.4067(2) 0.0405(10) Uani 1 1 d U . .
H27 H 1.0339 0.4101 0.4471 0.049 Uiso 1 1 calc R . .
C55 C 0.6374(2) 0.2856(3) -0.1735(2) 0.0355(9) Uani 1 1 d U . .
H55 H 0.6160 0.2460 -0.1408 0.043 Uiso 1 1 calc R . .
C45 C 0.8014(3) 0.1347(3) -0.0823(2) 0.0371(9) Uani 1 1 d U . .
H45 H 0.8358 0.1486 -0.1180 0.045 Uiso 1 1 calc R . .
C39 C 0.5111(2) 0.7202(3) -0.0080(2) 0.0379(9) Uani 1 1 d U . .
H39 H 0.4582 0.7229 -0.0271 0.045 Uiso 1 1 calc R . .
C35 C 0.6063(3) 0.6239(3) 0.3479(2) 0.0379(9) Uani 1 1 d U . .
H35 H 0.5944 0.5878 0.3878 0.045 Uiso 1 1 calc R . .
C34 C 0.6217(2) 0.7126(3) 0.3597(2) 0.0353(9) Uani 1 1 d U . .
H34 H 0.6204 0.7373 0.4075 0.042 Uiso 1 1 calc R . .
C29 C 1.0289(2) 0.5510(3) 0.3115(2) 0.0321(8) Uani 1 1 d U . .
H29 H 1.0617 0.5888 0.2873 0.039 Uiso 1 1 calc R . .
C40 C 0.5652(3) 0.7717(3) -0.0386(2) 0.0378(9) Uani 1 1 d U . .
H40 H 0.5496 0.8109 -0.0778 0.045 Uiso 1 1 calc R . .
C54 C 0.5921(3) 0.3145(3) -0.2368(2) 0.0428(10) Uani 1 1 d U . .
H54 H 0.5402 0.2949 -0.2469 0.051 Uiso 1 1 calc R . .
C52 C 0.6991(3) 0.3982(4) -0.2711(3) 0.0597(13) Uani 1 1 d U . .
H52 H 0.7208 0.4357 -0.3053 0.072 Uiso 1 1 calc R . .
C47 C 0.7490(2) 0.0277(3) -0.0042(2) 0.0342(8) Uani 1 1 d U . .
H47 H 0.7475 -0.0308 0.0139 0.041 Uiso 1 1 calc R . .
C51 C 0.7441(3) 0.3705(3) -0.2079(2) 0.0441(10) Uani 1 1 d U . .
H51 H 0.7960 0.3899 -0.1986 0.053 Uiso 1 1 calc R . .
C48 C 0.7014(3) 0.0909(3) 0.0203(3) 0.0405(10) Uani 1 1 d U . .
H48 H 0.6662 0.0760 0.0549 0.049 Uiso 1 1 calc R . .
C3 C 1.1909(2) 0.3626(3) 0.1775(2) 0.0352(9) Uani 1 1 d U . .
H3 H 1.2278 0.3412 0.2153 0.042 Uiso 1 1 calc R . .
C46 C 0.7988(3) 0.0501(3) -0.0552(2) 0.0409(10) Uani 1 1 d U . .
H46 H 0.8320 0.0066 -0.0721 0.049 Uiso 1 1 calc R . .
C53 C 0.6235(3) 0.3716(4) -0.2841(3) 0.0546(12) Uani 1 1 d U . .
H53 H 0.5925 0.3929 -0.3264 0.066 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 0.0180(3) 0.0184(3) 0.0160(3) 0.0020(2) 0.0021(2) 0.0032(2)
Cl1 0.0253(4) 0.0212(4) 0.0235(4) -0.0029(3) 0.0072(3) 0.0002(3)
N2 0.0157(12) 0.0196(12) 0.0155(12) -0.0042(10) 0.0021(10) -0.0022(10)
N1 0.0221(13) 0.0167(12) 0.0207(13) 0.0038(10) 0.0039(11) -0.0007(11)
C9 0.0242(15) 0.0172(14) 0.0184(15) -0.0006(12) 0.0042(13) -0.0004(12)
C37 0.0251(16) 0.0214(15) 0.0188(15) -0.0043(12) 0.0012(13) 0.0058(13)
C6 0.0235(16) 0.0223(15) 0.0140(14) -0.0005(12) 0.0036(12) 0.0034(13)
C19 0.0266(16) 0.0227(16) 0.0188(15) -0.0014(13) 0.0003(13) -0.0015(13)
C30 0.0214(15) 0.0212(15) 0.0193(15) -0.0035(12) 0.0031(12) -0.0004(13)
C12 0.0183(14) 0.0198(14) 0.0155(14) 0.0011(12) 0.0006(12) -0.0020(12)
C16 0.0172(14) 0.0236(15) 0.0242(16) -0.0005(13) -0.0007(13) 0.0003(13)
C14 0.0216(15) 0.0202(14) 0.0181(15) -0.0032(12) 0.0027(12) 0.0002(12)
C7 0.0168(14) 0.0184(14) 0.0175(14) 0.0011(12) 0.0004(11) -0.0005(12)
C11 0.0207(15) 0.0173(14) 0.0190(14) -0.0002(12) 0.0010(12) -0.0033(12)
C8 0.0202(15) 0.0207(14) 0.0160(14) 0.0036(12) -0.0005(12) -0.0026(12)
C17 0.0208(15) 0.0229(15) 0.0151(14) 0.0001(12) 0.0000(12) -0.0006(13)
C15 0.0179(15) 0.0263(16) 0.0220(16) -0.0057(13) 0.0023(12) -0.0034(13)
C42 0.0281(17) 0.0244(16) 0.0240(17) 0.0022(13) 0.0027(14) 0.0020(14)
C10 0.0218(15) 0.0168(14) 0.0204(15) 0.0023(12) 0.0050(12) -0.0008(12)
C31 0.0200(15) 0.0225(15) 0.0202(15) -0.0065(13) 0.0020(12) 0.0016(12)
C43 0.0263(16) 0.0259(16) 0.0202(16) -0.0042(13) 0.0031(13) 0.0007(14)
C22 0.0271(17) 0.0233(16) 0.0284(18) 0.0026(14) 0.0018(14) -0.0006(14)
C13 0.0239(15) 0.0194(14) 0.0178(14) -0.0007(12) 0.0048(12) -0.0017(13)
C18 0.0189(14) 0.0237(15) 0.0194(15) -0.0015(12) 0.0009(12) -0.0052(12)
C44 0.0232(15) 0.0269(16) 0.0214(16) -0.0087(13) -0.0020(13) 0.0047(13)
C23 0.0246(16) 0.0237(15) 0.0188(15) 0.0022(13) 0.0063(13) 0.0001(13)
C24 0.0302(17) 0.0247(16) 0.0171(15) -0.0049(13) -0.0004(13) 0.0025(14)
C26 0.045(2) 0.0329(19) 0.0246(18) 0.0068(15) 0.0008(16) 0.0060(17)
C33 0.0273(17) 0.0261(16) 0.0309(18) -0.0086(15) 0.0067(15) -0.0018(14)
C5 0.0221(15) 0.0210(15) 0.0234(16) 0.0011(13) 0.0018(13) 0.0005(13)
C1 0.0257(16) 0.0253(16) 0.0259(17) 0.0071(14) 0.0043(14) 0.0038(14)
C21 0.0330(18) 0.0211(15) 0.0305(18) -0.0046(14) 0.0059(15) 0.0025(14)
C41 0.039(2) 0.0282(17) 0.0306(19) 0.0031(15) 0.0104(16) 0.0025(16)
C49 0.0347(19) 0.0259(17) 0.041(2) -0.0072(16) 0.0095(17) 0.0029(16)
C20 0.0358(19) 0.0269(17) 0.0239(17) -0.0082(14) 0.0054(15) -0.0026(15)
C38 0.0229(17) 0.040(2) 0.0314(19) 0.0050(16) 0.0026(15) 0.0034(15)
C36 0.0353(18) 0.0254(16) 0.0213(16) -0.0016(14) 0.0035(14) 0.0010(15)
C32 0.0222(15) 0.0226(15) 0.0275(17) -0.0032(14) 0.0004(14) 0.0025(13)
C4 0.0307(18) 0.0355(19) 0.0217(16) 0.0092(15) 0.0012(14) 0.0074(15)
C2 0.0223(16) 0.0378(19) 0.0338(19) 0.0073(16) 0.0039(15) 0.0080(15)
C28 0.040(2) 0.041(2) 0.036(2) -0.0036(18) -0.0092(18) 0.0054(18)
C25 0.0316(18) 0.0321(18) 0.0210(16) 0.0018(14) 0.0029(14) 0.0027(15)
C50 0.0371(19) 0.0356(18) 0.0192(16) -0.0070(14) 0.0036(14) 0.0094(16)
C27 0.053(2) 0.037(2) 0.029(2) 0.0059(17) -0.0073(18) 0.0084(19)
C55 0.041(2) 0.042(2) 0.0235(18) -0.0116(16) 0.0031(16) 0.0080(17)
C45 0.046(2) 0.0333(19) 0.033(2) -0.0009(16) 0.0123(18) 0.0070(17)
C39 0.0301(19) 0.048(2) 0.035(2) 0.0104(17) -0.0016(16) 0.0114(17)
C35 0.051(2) 0.038(2) 0.0257(19) -0.0011(16) 0.0060(17) 0.0054(18)
C34 0.040(2) 0.038(2) 0.0277(19) -0.0065(16) 0.0036(16) -0.0007(17)
C29 0.0298(18) 0.0349(19) 0.0299(19) -0.0025(16) -0.0062(15) 0.0037(16)
C40 0.051(2) 0.037(2) 0.0247(18) 0.0066(16) 0.0019(17) 0.0162(18)
C54 0.046(2) 0.052(2) 0.029(2) -0.0158(18) -0.0064(17) 0.011(2)
C52 0.076(3) 0.072(3) 0.032(2) 0.017(2) 0.009(2) 0.008(3)
C47 0.040(2) 0.0249(17) 0.036(2) -0.0040(16) -0.0034(17) -0.0035(16)
C51 0.047(2) 0.056(2) 0.031(2) 0.0059(19) 0.0145(18) 0.001(2)
C48 0.050(2) 0.0307(19) 0.043(2) -0.0018(17) 0.0182(19) -0.0069(18)
C3 0.0300(18) 0.042(2) 0.0326(19) 0.0094(17) -0.0004(16) 0.0162(17)
C46 0.053(2) 0.0301(19) 0.040(2) -0.0048(17) 0.0082(19) 0.0087(18)
C53 0.067(3) 0.069(3) 0.026(2) 0.002(2) -0.006(2) 0.025(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 N1 2.086(3) 3_765 ?
Ni1 N1 2.086(3) . ?
Ni1 N2 2.234(3) . ?
Ni1 N2 2.234(3) 3_765 ?
Ni1 Cl1 2.4024(9) . ?
Ni1 Cl1 2.4024(9) 3_765 ?
N2 C6 1.280(4) . ?
N2 C7 1.435(4) . ?
N1 C1 1.337(4) . ?
N1 C5 1.346(4) . ?
C9 C10 1.368(5) . ?
C9 C8 1.423(4) . ?
C37 C38 1.383(5) . ?
C37 C42 1.394(5) . ?
C37 C30 1.530(5) . ?
C6 C5 1.471(4) . ?
C19 C20 1.394(5) . ?
C19 C18 1.399(5) . ?
C30 C10 1.522(4) . ?
C30 C31 1.530(4) . ?
C12 C13 1.412(4) . ?
C12 C11 1.415(4) . ?
C12 C7 1.442(4) . ?
C16 C15 1.367(5) . ?
C16 C11 1.427(5) . ?
C14 C13 1.387(5) . ?
C14 C15 1.408(4) . ?
C14 C43 1.528(4) . ?
C7 C8 1.385(4) . ?
C11 C10 1.441(4) . ?
C8 C17 1.540(5) . ?
C17 C18 1.531(5) . ?
C17 C24 1.537(5) . ?
C42 C41 1.397(5) . ?
C31 C36 1.394(5) . ?
C31 C32 1.402(5) . ?
C43 C50 1.524(5) . ?
C43 C44 1.526(5) . ?
C22 C23 1.386(5) . ?
C22 C21 1.398(5) . ?
C18 C23 1.398(5) . ?
C44 C49 1.379(5) . ?
C44 C45 1.408(5) . ?
C24 C29 1.389(5) . ?
C24 C25 1.390(5) . ?
C26 C25 1.392(5) . ?
C26 C27 1.397(6) . ?
C33 C32 1.395(5) . ?
C33 C34 1.395(5) . ?
C5 C4 1.382(5) . ?
C1 C2 1.400(5) . ?
C21 C20 1.365(5) . ?
C41 C40 1.388(6) . ?
C49 C48 1.397(6) . ?
C38 C39 1.400(5) . ?
C36 C35 1.389(5) . ?
C4 C3 1.399(5) . ?
C2 C3 1.382(5) . ?
C28 C27 1.379(6) . ?
C28 C29 1.389(6) . ?
C50 C55 1.380(6) . ?
C50 C51 1.408(6) . ?
C55 C54 1.399(6) . ?
C45 C46 1.382(6) . ?
C39 C40 1.384(6) . ?
C35 C34 1.388(6) . ?
C54 C53 1.376(7) . ?
C52 C53 1.375(8) . ?
C52 C51 1.389(7) . ?
C47 C48 1.372(6) . ?
C47 C46 1.377(6) . ?

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
N1 Ni1 N1 180.00(18) 3_765 . ?
N1 Ni1 N2 101.87(10) 3_765 . ?
N1 Ni1 N2 78.13(10) . . ?
N1 Ni1 N2 78.13(10) 3_765 3_765 ?
N1 Ni1 N2 101.87(10) . 3_765 ?
N2 Ni1 N2 180.00(13) . 3_765 ?
N1 Ni1 Cl1 88.67(8) 3_765 . ?
N1 Ni1 Cl1 91.33(8) . . ?
N2 Ni1 Cl1 83.32(7) . . ?
N2 Ni1 Cl1 96.68(7) 3_765 . ?
N1 Ni1 Cl1 91.33(8) 3_765 3_765 ?
N1 Ni1 Cl1 88.67(8) . 3_765 ?
N2 Ni1 Cl1 96.68(7) . 3_765 ?
N2 Ni1 Cl1 83.32(7) 3_765 3_765 ?
Cl1 Ni1 Cl1 180.00(3) . 3_765 ?
C6 N2 C7 116.8(3) . . ?
C6 N2 Ni1 109.7(2) . . ?
C7 N2 Ni1 132.1(2) . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Ni1 128.6(2) . . ?
C5 N1 Ni1 114.1(2) . . ?
C10 C9 C8 123.8(3) . . ?
C38 C37 C42 118.6(3) . . ?
C38 C37 C30 118.8(3) . . ?
C42 C37 C30 122.6(3) . . ?
N2 C6 C5 120.6(3) . . ?
C20 C19 C18 119.9(3) . . ?
C10 C30 C31 113.0(3) . . ?
C10 C30 C37 110.7(3) . . ?
C31 C30 C37 112.1(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 C7 120.3(3) . . ?
C11 C12 C7 120.0(3) . . ?
C15 C16 C11 120.2(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C43 118.5(3) . . ?
C15 C14 C43 123.3(3) . . ?
C8 C7 N2 123.4(3) . . ?
C8 C7 C12 120.0(3) . . ?
N2 C7 C12 116.3(3) . . ?
C12 C11 C16 118.3(3) . . ?
C12 C11 C10 119.4(3) . . ?
C16 C11 C10 122.3(3) . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 C17 122.8(3) . . ?
C9 C8 C17 118.8(3) . . ?
C18 C17 C24 113.4(3) . . ?
C18 C17 C8 108.5(3) . . ?
C24 C17 C8 113.1(3) . . ?
C16 C15 C14 122.2(3) . . ?
C37 C42 C41 120.5(3) . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 C30 121.1(3) . . ?
C11 C10 C30 120.5(3) . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 C30 119.5(3) . . ?
C32 C31 C30 122.2(3) . . ?
C50 C43 C44 113.9(3) . . ?
C50 C43 C14 109.7(3) . . ?
C44 C43 C14 112.5(3) . . ?
C23 C22 C21 120.1(3) . . ?
C14 C13 C12 121.3(3) . . ?
C23 C18 C19 118.5(3) . . ?
C23 C18 C17 118.1(3) . . ?
C19 C18 C17 123.0(3) . . ?
C49 C44 C45 117.5(3) . . ?
C49 C44 C43 123.8(3) . . ?
C45 C44 C43 118.5(3) . . ?
C22 C23 C18 120.8(3) . . ?
C29 C24 C25 119.3(3) . . ?
C29 C24 C17 118.6(3) . . ?
C25 C24 C17 122.1(3) . . ?
C25 C26 C27 119.9(4) . . ?
C32 C33 C34 120.3(3) . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 C6 116.5(3) . . ?
C4 C5 C6 119.6(3) . . ?
N1 C1 C2 123.1(3) . . ?
C20 C21 C22 119.3(3) . . ?
C40 C41 C42 120.4(4) . . ?
C44 C49 C48 121.5(4) . . ?
C21 C20 C19 121.4(3) . . ?
C37 C38 C39 121.0(4) . . ?
C35 C36 C31 121.2(3) . . ?
C33 C32 C31 120.6(3) . . ?
C5 C4 C3 118.3(3) . . ?
C3 C2 C1 118.7(3) . . ?
C27 C28 C29 120.7(4) . . ?
C24 C25 C26 120.5(4) . . ?
C55 C50 C51 118.4(4) . . ?
C55 C50 C43 123.9(4) . . ?
C51 C50 C43 117.4(4) . . ?
C28 C27 C26 119.4(4) . . ?
C50 C55 C54 121.3(4) . . ?
C46 C45 C44 120.4(4) . . ?
C40 C39 C38 120.1(4) . . ?
C34 C35 C36 120.4(4) . . ?
C35 C34 C33 119.3(4) . . ?
C24 C29 C28 120.2(4) . . ?
C39 C40 C41 119.3(4) . . ?
C53 C54 C55 119.2(4) . . ?
C53 C52 C51 120.1(5) . . ?
C48 C47 C46 119.1(4) . . ?
C52 C51 C50 120.2(5) . . ?
C47 C48 C49 120.2(4) . . ?
C2 C3 C4 118.7(3) . . ?
C47 C46 C45 121.2(4) . . ?
C52 C53 C54 120.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.129
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 440.3 128.1
2 0.500 0.500 0.500 440.4 128.0
_platon_squeeze_details          
; ?
;
_database_code_depnum_ccdc_archive 'CCDC 971667'
#######################################################################
#
#                 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_Ni6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H84 Cl2 N4 Ni'
_chemical_formula_weight         1591.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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)/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                   17.393(4)
_cell_length_b                   15.219(3)
_cell_length_c                   18.207(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.81(3)
_cell_angle_gamma                90.00
_cell_volume                     4794.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .0000
_exptl_absorpt_correction_T_max  .0000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_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            36390
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.46
_reflns_number_total             10927
_reflns_number_gt                7714
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1077P)^2^+3.2721P] 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         10927
_refine_ls_number_parameters     530
_refine_ls_number_restraints     744
_refine_ls_R_factor_ref          0.1051
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.2164
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.039
_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
Ni1 Ni 1.0000 0.5000 0.0000 0.01743(16) Uani 1 2 d SU . .
Cl1 Cl 1.02977(5) 0.63511(5) 0.06496(5) 0.0230(2) Uani 1 1 d U . .
N2 N 0.93765(15) 0.46911(17) 0.09829(14) 0.0169(5) Uani 1 1 d U . .
N1 N 1.08455(16) 0.43307(17) 0.06770(15) 0.0197(6) Uani 1 1 d U . .
C9 C 0.77546(19) 0.5823(2) 0.18178(18) 0.0198(6) Uani 1 1 d U . .
H9 H 0.7680 0.6216 0.2210 0.024 Uiso 1 1 calc R . .
C37 C 0.61077(19) 0.6580(2) 0.07931(18) 0.0218(7) Uani 1 1 d U . .
C6 C 0.98500(19) 0.4366(2) 0.14956(18) 0.0199(6) Uani 1 1 d U . .
H6 H 0.9681 0.4248 0.1966 0.024 Uiso 1 1 calc R . .
C19 C 0.8751(2) 0.7170(2) 0.30816(19) 0.0228(7) Uani 1 1 d U . .
H19 H 0.8839 0.6772 0.3483 0.027 Uiso 1 1 calc R . .
C30 C 0.63266(19) 0.5953(2) 0.14376(18) 0.0206(6) Uani 1 1 d U . .
H30 H 0.5943 0.5462 0.1391 0.025 Uiso 1 1 calc R . .
C12 C 0.79725(18) 0.4583(2) 0.07360(17) 0.0179(6) Uani 1 1 d U . .
C16 C 0.65941(19) 0.4589(2) 0.03193(19) 0.0219(7) Uani 1 1 d U . .
H16 H 0.6086 0.4803 0.0355 0.026 Uiso 1 1 calc R . .
C14 C 0.74614(19) 0.3632(2) -0.02767(18) 0.0199(6) Uani 1 1 d U . .
C7 C 0.86300(18) 0.4944(2) 0.11814(18) 0.0177(6) Uani 1 1 d U . .
C11 C 0.72211(19) 0.4902(2) 0.08162(18) 0.0190(6) Uani 1 1 d U . .
C8 C 0.85225(19) 0.5557(2) 0.17235(18) 0.0191(6) Uani 1 1 d U . .
C17 C 0.91996(19) 0.6003(2) 0.21918(17) 0.0197(6) Uani 1 1 d U . .
H17 H 0.9632 0.6062 0.1872 0.024 Uiso 1 1 calc R . .
C15 C 0.67224(19) 0.3982(2) -0.02077(19) 0.0221(7) Uani 1 1 d U . .
H15 H 0.6299 0.3788 -0.0539 0.026 Uiso 1 1 calc R . .
C42 C 0.6652(2) 0.7089(2) 0.0475(2) 0.0255(7) Uani 1 1 d U . .
H42 H 0.7182 0.7052 0.0659 0.031 Uiso 1 1 calc R . .
C10 C 0.71171(19) 0.5547(2) 0.13768(18) 0.0195(6) Uani 1 1 d U . .
C31 C 0.62604(19) 0.6389(2) 0.21856(18) 0.0209(7) Uani 1 1 d U . .
C43 C 0.7619(2) 0.2943(2) -0.08533(19) 0.0240(7) Uani 1 1 d U . .
H43 H 0.8171 0.3016 -0.0951 0.029 Uiso 1 1 calc R . .
C22 C 0.8509(2) 0.8360(2) 0.1926(2) 0.0263(7) Uani 1 1 d U . .
H22 H 0.8427 0.8767 0.1530 0.032 Uiso 1 1 calc R . .
C13 C 0.80772(19) 0.3936(2) 0.01988(18) 0.0202(6) Uani 1 1 d U . .
H13 H 0.8579 0.3705 0.0163 0.024 Uiso 1 1 calc R . .
C18 C 0.89522(18) 0.6934(2) 0.23830(18) 0.0207(7) Uani 1 1 d U . .
C44 C 0.7535(2) 0.2006(2) -0.05736(19) 0.0242(7) Uani 1 1 d U . .
C23 C 0.88409(19) 0.7549(2) 0.18116(19) 0.0221(7) Uani 1 1 d U . .
H23 H 0.8994 0.7409 0.1339 0.026 Uiso 1 1 calc R . .
C24 C 0.9507(2) 0.5462(2) 0.28712(19) 0.0242(7) Uani 1 1 d U . .
C26 C 0.9339(3) 0.4400(3) 0.3828(2) 0.0345(9) Uani 1 1 d U . .
H26 H 0.9011 0.4027 0.4075 0.041 Uiso 1 1 calc R . .
C33 C 0.6389(2) 0.7650(2) 0.3007(2) 0.0278(8) Uani 1 1 d U . .
H33 H 0.6492 0.8259 0.3083 0.033 Uiso 1 1 calc R . .
C5 C 1.06527(19) 0.4173(2) 0.13626(19) 0.0222(7) Uani 1 1 d U . .
C1 C 1.1553(2) 0.4088(2) 0.0530(2) 0.0255(7) Uani 1 1 d U . .
H1 H 1.1686 0.4151 0.0040 0.031 Uiso 1 1 calc R . .
C21 C 0.8296(2) 0.8579(2) 0.2623(2) 0.0280(8) Uani 1 1 d U . .
H21 H 0.8065 0.9132 0.2702 0.034 Uiso 1 1 calc R . .
C41 C 0.6425(2) 0.7653(3) -0.0113(2) 0.0322(8) Uani 1 1 d U . .
H41 H 0.6801 0.7995 -0.0326 0.039 Uiso 1 1 calc R . .
C49 C 0.7046(2) 0.1772(2) -0.0056(2) 0.0334(8) Uani 1 1 d U . .
H49 H 0.6723 0.2206 0.0129 0.040 Uiso 1 1 calc R . .
C20 C 0.8422(2) 0.7989(2) 0.3188(2) 0.0287(8) Uani 1 1 d U . .
H20 H 0.8282 0.8141 0.3662 0.034 Uiso 1 1 calc R . .
C38 C 0.5341(2) 0.6641(3) 0.0511(2) 0.0316(8) Uani 1 1 d U . .
H38 H 0.4964 0.6296 0.0722 0.038 Uiso 1 1 calc R . .
C36 C 0.6082(2) 0.5878(2) 0.27805(19) 0.0273(7) Uani 1 1 d U . .
H36 H 0.5971 0.5271 0.2707 0.033 Uiso 1 1 calc R . .
C32 C 0.64125(19) 0.7285(2) 0.2307(2) 0.0242(7) Uani 1 1 d U . .
H32 H 0.6532 0.7647 0.1909 0.029 Uiso 1 1 calc R . .
C4 C 1.1155(2) 0.3826(3) 0.1925(2) 0.0294(8) Uani 1 1 d U . .
H4 H 1.0993 0.3726 0.2400 0.035 Uiso 1 1 calc R . .
C2 C 1.2107(2) 0.3746(3) 0.1066(2) 0.0312(8) Uani 1 1 d U . .
H2 H 1.2610 0.3600 0.0944 0.037 Uiso 1 1 calc R . .
C28 C 1.0593(3) 0.5007(3) 0.3712(2) 0.0398(10) Uani 1 1 d U . .
H28 H 1.1127 0.5047 0.3877 0.048 Uiso 1 1 calc R . .
C25 C 0.9035(2) 0.4899(2) 0.3227(2) 0.0282(8) Uani 1 1 d U . .
H25 H 0.8501 0.4855 0.3058 0.034 Uiso 1 1 calc R . .
C50 C 0.7128(2) 0.3137(3) -0.1576(2) 0.0306(8) Uani 1 1 d U . .
C27 C 1.0126(3) 0.4449(3) 0.4067(2) 0.0405(10) Uani 1 1 d U . .
H27 H 1.0339 0.4101 0.4471 0.049 Uiso 1 1 calc R . .
C55 C 0.6374(2) 0.2856(3) -0.1735(2) 0.0355(9) Uani 1 1 d U . .
H55 H 0.6160 0.2460 -0.1408 0.043 Uiso 1 1 calc R . .
C45 C 0.8014(3) 0.1347(3) -0.0823(2) 0.0371(9) Uani 1 1 d U . .
H45 H 0.8358 0.1486 -0.1180 0.045 Uiso 1 1 calc R . .
C39 C 0.5111(2) 0.7202(3) -0.0080(2) 0.0379(9) Uani 1 1 d U . .
H39 H 0.4582 0.7229 -0.0271 0.045 Uiso 1 1 calc R . .
C35 C 0.6063(3) 0.6239(3) 0.3479(2) 0.0379(9) Uani 1 1 d U . .
H35 H 0.5944 0.5878 0.3878 0.045 Uiso 1 1 calc R . .
C34 C 0.6217(2) 0.7126(3) 0.3597(2) 0.0353(9) Uani 1 1 d U . .
H34 H 0.6204 0.7373 0.4075 0.042 Uiso 1 1 calc R . .
C29 C 1.0289(2) 0.5510(3) 0.3115(2) 0.0321(8) Uani 1 1 d U . .
H29 H 1.0617 0.5888 0.2873 0.039 Uiso 1 1 calc R . .
C40 C 0.5652(3) 0.7717(3) -0.0386(2) 0.0378(9) Uani 1 1 d U . .
H40 H 0.5496 0.8109 -0.0778 0.045 Uiso 1 1 calc R . .
C54 C 0.5921(3) 0.3145(3) -0.2368(2) 0.0428(10) Uani 1 1 d U . .
H54 H 0.5402 0.2949 -0.2469 0.051 Uiso 1 1 calc R . .
C52 C 0.6991(3) 0.3982(4) -0.2711(3) 0.0597(13) Uani 1 1 d U . .
H52 H 0.7208 0.4357 -0.3053 0.072 Uiso 1 1 calc R . .
C47 C 0.7490(2) 0.0277(3) -0.0042(2) 0.0342(8) Uani 1 1 d U . .
H47 H 0.7475 -0.0308 0.0139 0.041 Uiso 1 1 calc R . .
C51 C 0.7441(3) 0.3705(3) -0.2079(2) 0.0441(10) Uani 1 1 d U . .
H51 H 0.7960 0.3899 -0.1986 0.053 Uiso 1 1 calc R . .
C48 C 0.7014(3) 0.0909(3) 0.0203(3) 0.0405(10) Uani 1 1 d U . .
H48 H 0.6662 0.0760 0.0549 0.049 Uiso 1 1 calc R . .
C3 C 1.1909(2) 0.3626(3) 0.1775(2) 0.0352(9) Uani 1 1 d U . .
H3 H 1.2278 0.3412 0.2153 0.042 Uiso 1 1 calc R . .
C46 C 0.7988(3) 0.0501(3) -0.0552(2) 0.0409(10) Uani 1 1 d U . .
H46 H 0.8320 0.0066 -0.0721 0.049 Uiso 1 1 calc R . .
C53 C 0.6235(3) 0.3716(4) -0.2841(3) 0.0546(12) Uani 1 1 d U . .
H53 H 0.5925 0.3929 -0.3264 0.066 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 0.0180(3) 0.0184(3) 0.0160(3) 0.0020(2) 0.0021(2) 0.0032(2)
Cl1 0.0253(4) 0.0212(4) 0.0235(4) -0.0029(3) 0.0072(3) 0.0002(3)
N2 0.0157(12) 0.0196(12) 0.0155(12) -0.0042(10) 0.0021(10) -0.0022(10)
N1 0.0221(13) 0.0167(12) 0.0207(13) 0.0038(10) 0.0039(11) -0.0007(11)
C9 0.0242(15) 0.0172(14) 0.0184(15) -0.0006(12) 0.0042(13) -0.0004(12)
C37 0.0251(16) 0.0214(15) 0.0188(15) -0.0043(12) 0.0012(13) 0.0058(13)
C6 0.0235(16) 0.0223(15) 0.0140(14) -0.0005(12) 0.0036(12) 0.0034(13)
C19 0.0266(16) 0.0227(16) 0.0188(15) -0.0014(13) 0.0003(13) -0.0015(13)
C30 0.0214(15) 0.0212(15) 0.0193(15) -0.0035(12) 0.0031(12) -0.0004(13)
C12 0.0183(14) 0.0198(14) 0.0155(14) 0.0011(12) 0.0006(12) -0.0020(12)
C16 0.0172(14) 0.0236(15) 0.0242(16) -0.0005(13) -0.0007(13) 0.0003(13)
C14 0.0216(15) 0.0202(14) 0.0181(15) -0.0032(12) 0.0027(12) 0.0002(12)
C7 0.0168(14) 0.0184(14) 0.0175(14) 0.0011(12) 0.0004(11) -0.0005(12)
C11 0.0207(15) 0.0173(14) 0.0190(14) -0.0002(12) 0.0010(12) -0.0033(12)
C8 0.0202(15) 0.0207(14) 0.0160(14) 0.0036(12) -0.0005(12) -0.0026(12)
C17 0.0208(15) 0.0229(15) 0.0151(14) 0.0001(12) 0.0000(12) -0.0006(13)
C15 0.0179(15) 0.0263(16) 0.0220(16) -0.0057(13) 0.0023(12) -0.0034(13)
C42 0.0281(17) 0.0244(16) 0.0240(17) 0.0022(13) 0.0027(14) 0.0020(14)
C10 0.0218(15) 0.0168(14) 0.0204(15) 0.0023(12) 0.0050(12) -0.0008(12)
C31 0.0200(15) 0.0225(15) 0.0202(15) -0.0065(13) 0.0020(12) 0.0016(12)
C43 0.0263(16) 0.0259(16) 0.0202(16) -0.0042(13) 0.0031(13) 0.0007(14)
C22 0.0271(17) 0.0233(16) 0.0284(18) 0.0026(14) 0.0018(14) -0.0006(14)
C13 0.0239(15) 0.0194(14) 0.0178(14) -0.0007(12) 0.0048(12) -0.0017(13)
C18 0.0189(14) 0.0237(15) 0.0194(15) -0.0015(12) 0.0009(12) -0.0052(12)
C44 0.0232(15) 0.0269(16) 0.0214(16) -0.0087(13) -0.0020(13) 0.0047(13)
C23 0.0246(16) 0.0237(15) 0.0188(15) 0.0022(13) 0.0063(13) 0.0001(13)
C24 0.0302(17) 0.0247(16) 0.0171(15) -0.0049(13) -0.0004(13) 0.0025(14)
C26 0.045(2) 0.0329(19) 0.0246(18) 0.0068(15) 0.0008(16) 0.0060(17)
C33 0.0273(17) 0.0261(16) 0.0309(18) -0.0086(15) 0.0067(15) -0.0018(14)
C5 0.0221(15) 0.0210(15) 0.0234(16) 0.0011(13) 0.0018(13) 0.0005(13)
C1 0.0257(16) 0.0253(16) 0.0259(17) 0.0071(14) 0.0043(14) 0.0038(14)
C21 0.0330(18) 0.0211(15) 0.0305(18) -0.0046(14) 0.0059(15) 0.0025(14)
C41 0.039(2) 0.0282(17) 0.0306(19) 0.0031(15) 0.0104(16) 0.0025(16)
C49 0.0347(19) 0.0259(17) 0.041(2) -0.0072(16) 0.0095(17) 0.0029(16)
C20 0.0358(19) 0.0269(17) 0.0239(17) -0.0082(14) 0.0054(15) -0.0026(15)
C38 0.0229(17) 0.040(2) 0.0314(19) 0.0050(16) 0.0026(15) 0.0034(15)
C36 0.0353(18) 0.0254(16) 0.0213(16) -0.0016(14) 0.0035(14) 0.0010(15)
C32 0.0222(15) 0.0226(15) 0.0275(17) -0.0032(14) 0.0004(14) 0.0025(13)
C4 0.0307(18) 0.0355(19) 0.0217(16) 0.0092(15) 0.0012(14) 0.0074(15)
C2 0.0223(16) 0.0378(19) 0.0338(19) 0.0073(16) 0.0039(15) 0.0080(15)
C28 0.040(2) 0.041(2) 0.036(2) -0.0036(18) -0.0092(18) 0.0054(18)
C25 0.0316(18) 0.0321(18) 0.0210(16) 0.0018(14) 0.0029(14) 0.0027(15)
C50 0.0371(19) 0.0356(18) 0.0192(16) -0.0070(14) 0.0036(14) 0.0094(16)
C27 0.053(2) 0.037(2) 0.029(2) 0.0059(17) -0.0073(18) 0.0084(19)
C55 0.041(2) 0.042(2) 0.0235(18) -0.0116(16) 0.0031(16) 0.0080(17)
C45 0.046(2) 0.0333(19) 0.033(2) -0.0009(16) 0.0123(18) 0.0070(17)
C39 0.0301(19) 0.048(2) 0.035(2) 0.0104(17) -0.0016(16) 0.0114(17)
C35 0.051(2) 0.038(2) 0.0257(19) -0.0011(16) 0.0060(17) 0.0054(18)
C34 0.040(2) 0.038(2) 0.0277(19) -0.0065(16) 0.0036(16) -0.0007(17)
C29 0.0298(18) 0.0349(19) 0.0299(19) -0.0025(16) -0.0062(15) 0.0037(16)
C40 0.051(2) 0.037(2) 0.0247(18) 0.0066(16) 0.0019(17) 0.0162(18)
C54 0.046(2) 0.052(2) 0.029(2) -0.0158(18) -0.0064(17) 0.011(2)
C52 0.076(3) 0.072(3) 0.032(2) 0.017(2) 0.009(2) 0.008(3)
C47 0.040(2) 0.0249(17) 0.036(2) -0.0040(16) -0.0034(17) -0.0035(16)
C51 0.047(2) 0.056(2) 0.031(2) 0.0059(19) 0.0145(18) 0.001(2)
C48 0.050(2) 0.0307(19) 0.043(2) -0.0018(17) 0.0182(19) -0.0069(18)
C3 0.0300(18) 0.042(2) 0.0326(19) 0.0094(17) -0.0004(16) 0.0162(17)
C46 0.053(2) 0.0301(19) 0.040(2) -0.0048(17) 0.0082(19) 0.0087(18)
C53 0.067(3) 0.069(3) 0.026(2) 0.002(2) -0.006(2) 0.025(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 N1 2.086(3) 3_765 ?
Ni1 N1 2.086(3) . ?
Ni1 N2 2.234(3) . ?
Ni1 N2 2.234(3) 3_765 ?
Ni1 Cl1 2.4024(9) . ?
Ni1 Cl1 2.4024(9) 3_765 ?
N2 C6 1.280(4) . ?
N2 C7 1.435(4) . ?
N1 C1 1.337(4) . ?
N1 C5 1.346(4) . ?
C9 C10 1.368(5) . ?
C9 C8 1.423(4) . ?
C37 C38 1.383(5) . ?
C37 C42 1.394(5) . ?
C37 C30 1.530(5) . ?
C6 C5 1.471(4) . ?
C19 C20 1.394(5) . ?
C19 C18 1.399(5) . ?
C30 C10 1.522(4) . ?
C30 C31 1.530(4) . ?
C12 C13 1.412(4) . ?
C12 C11 1.415(4) . ?
C12 C7 1.442(4) . ?
C16 C15 1.367(5) . ?
C16 C11 1.427(5) . ?
C14 C13 1.387(5) . ?
C14 C15 1.408(4) . ?
C14 C43 1.528(4) . ?
C7 C8 1.385(4) . ?
C11 C10 1.441(4) . ?
C8 C17 1.540(5) . ?
C17 C18 1.531(5) . ?
C17 C24 1.537(5) . ?
C42 C41 1.397(5) . ?
C31 C36 1.394(5) . ?
C31 C32 1.402(5) . ?
C43 C50 1.524(5) . ?
C43 C44 1.526(5) . ?
C22 C23 1.386(5) . ?
C22 C21 1.398(5) . ?
C18 C23 1.398(5) . ?
C44 C49 1.379(5) . ?
C44 C45 1.408(5) . ?
C24 C29 1.389(5) . ?
C24 C25 1.390(5) . ?
C26 C25 1.392(5) . ?
C26 C27 1.397(6) . ?
C33 C32 1.395(5) . ?
C33 C34 1.395(5) . ?
C5 C4 1.382(5) . ?
C1 C2 1.400(5) . ?
C21 C20 1.365(5) . ?
C41 C40 1.388(6) . ?
C49 C48 1.397(6) . ?
C38 C39 1.400(5) . ?
C36 C35 1.389(5) . ?
C4 C3 1.399(5) . ?
C2 C3 1.382(5) . ?
C28 C27 1.379(6) . ?
C28 C29 1.389(6) . ?
C50 C55 1.380(6) . ?
C50 C51 1.408(6) . ?
C55 C54 1.399(6) . ?
C45 C46 1.382(6) . ?
C39 C40 1.384(6) . ?
C35 C34 1.388(6) . ?
C54 C53 1.376(7) . ?
C52 C53 1.375(8) . ?
C52 C51 1.389(7) . ?
C47 C48 1.372(6) . ?
C47 C46 1.377(6) . ?

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
N1 Ni1 N1 180.00(18) 3_765 . ?
N1 Ni1 N2 101.87(10) 3_765 . ?
N1 Ni1 N2 78.13(10) . . ?
N1 Ni1 N2 78.13(10) 3_765 3_765 ?
N1 Ni1 N2 101.87(10) . 3_765 ?
N2 Ni1 N2 180.00(13) . 3_765 ?
N1 Ni1 Cl1 88.67(8) 3_765 . ?
N1 Ni1 Cl1 91.33(8) . . ?
N2 Ni1 Cl1 83.32(7) . . ?
N2 Ni1 Cl1 96.68(7) 3_765 . ?
N1 Ni1 Cl1 91.33(8) 3_765 3_765 ?
N1 Ni1 Cl1 88.67(8) . 3_765 ?
N2 Ni1 Cl1 96.68(7) . 3_765 ?
N2 Ni1 Cl1 83.32(7) 3_765 3_765 ?
Cl1 Ni1 Cl1 180.00(3) . 3_765 ?
C6 N2 C7 116.8(3) . . ?
C6 N2 Ni1 109.7(2) . . ?
C7 N2 Ni1 132.1(2) . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Ni1 128.6(2) . . ?
C5 N1 Ni1 114.1(2) . . ?
C10 C9 C8 123.8(3) . . ?
C38 C37 C42 118.6(3) . . ?
C38 C37 C30 118.8(3) . . ?
C42 C37 C30 122.6(3) . . ?
N2 C6 C5 120.6(3) . . ?
C20 C19 C18 119.9(3) . . ?
C10 C30 C31 113.0(3) . . ?
C10 C30 C37 110.7(3) . . ?
C31 C30 C37 112.1(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 C7 120.3(3) . . ?
C11 C12 C7 120.0(3) . . ?
C15 C16 C11 120.2(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C43 118.5(3) . . ?
C15 C14 C43 123.3(3) . . ?
C8 C7 N2 123.4(3) . . ?
C8 C7 C12 120.0(3) . . ?
N2 C7 C12 116.3(3) . . ?
C12 C11 C16 118.3(3) . . ?
C12 C11 C10 119.4(3) . . ?
C16 C11 C10 122.3(3) . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 C17 122.8(3) . . ?
C9 C8 C17 118.8(3) . . ?
C18 C17 C24 113.4(3) . . ?
C18 C17 C8 108.5(3) . . ?
C24 C17 C8 113.1(3) . . ?
C16 C15 C14 122.2(3) . . ?
C37 C42 C41 120.5(3) . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 C30 121.1(3) . . ?
C11 C10 C30 120.5(3) . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 C30 119.5(3) . . ?
C32 C31 C30 122.2(3) . . ?
C50 C43 C44 113.9(3) . . ?
C50 C43 C14 109.7(3) . . ?
C44 C43 C14 112.5(3) . . ?
C23 C22 C21 120.1(3) . . ?
C14 C13 C12 121.3(3) . . ?
C23 C18 C19 118.5(3) . . ?
C23 C18 C17 118.1(3) . . ?
C19 C18 C17 123.0(3) . . ?
C49 C44 C45 117.5(3) . . ?
C49 C44 C43 123.8(3) . . ?
C45 C44 C43 118.5(3) . . ?
C22 C23 C18 120.8(3) . . ?
C29 C24 C25 119.3(3) . . ?
C29 C24 C17 118.6(3) . . ?
C25 C24 C17 122.1(3) . . ?
C25 C26 C27 119.9(4) . . ?
C32 C33 C34 120.3(3) . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 C6 116.5(3) . . ?
C4 C5 C6 119.6(3) . . ?
N1 C1 C2 123.1(3) . . ?
C20 C21 C22 119.3(3) . . ?
C40 C41 C42 120.4(4) . . ?
C44 C49 C48 121.5(4) . . ?
C21 C20 C19 121.4(3) . . ?
C37 C38 C39 121.0(4) . . ?
C35 C36 C31 121.2(3) . . ?
C33 C32 C31 120.6(3) . . ?
C5 C4 C3 118.3(3) . . ?
C3 C2 C1 118.7(3) . . ?
C27 C28 C29 120.7(4) . . ?
C24 C25 C26 120.5(4) . . ?
C55 C50 C51 118.4(4) . . ?
C55 C50 C43 123.9(4) . . ?
C51 C50 C43 117.4(4) . . ?
C28 C27 C26 119.4(4) . . ?
C50 C55 C54 121.3(4) . . ?
C46 C45 C44 120.4(4) . . ?
C40 C39 C38 120.1(4) . . ?
C34 C35 C36 120.4(4) . . ?
C35 C34 C33 119.3(4) . . ?
C24 C29 C28 120.2(4) . . ?
C39 C40 C41 119.3(4) . . ?
C53 C54 C55 119.2(4) . . ?
C53 C52 C51 120.1(5) . . ?
C48 C47 C46 119.1(4) . . ?
C52 C51 C50 120.2(5) . . ?
C47 C48 C49 120.2(4) . . ?
C2 C3 C4 118.7(3) . . ?
C47 C46 C45 121.2(4) . . ?
C52 C53 C54 120.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.129
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 440.3 128.1
2 0.500 0.500 0.500 440.4 128.0
_platon_squeeze_details          
; ?
;
#==END
_database_code_depnum_ccdc_archive 'CCDC 971668'