# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_06087

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cl N3 Ni O3'
_chemical_formula_sum            'C28 H28 Cl N3 Ni O3'
_chemical_formula_weight         548.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.263(2)
_cell_length_b                   10.294(2)
_cell_length_c                   13.643(3)
_cell_angle_alpha                86.448(7)
_cell_angle_beta                 75.238(7)
_cell_angle_gamma                89.471(7)
_cell_volume                     1255.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7600
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_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  'Bruker APAX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9916
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4890
_reflns_number_gt                4458
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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^)+(0.0420P)^2^+0.9000P] 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         4890
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.56214(3) 0.24272(2) 0.612657(17) 0.01300(8) Uani 1 1 d . . .
Cl1 Cl 0.42132(5) 0.72839(5) 0.97526(4) 0.01921(11) Uani 1 1 d . . .
O1 O 0.92509(16) 0.36666(16) 0.67183(12) 0.0278(4) Uani 1 1 d . . .
O2 O 0.44743(15) 0.13973(13) 0.55160(10) 0.0170(3) Uani 1 1 d . . .
O3 O 0.24907(15) 0.00521(13) 0.59338(11) 0.0196(3) Uani 1 1 d . . .
N1 N 0.67491(17) 0.34274(16) 0.67261(12) 0.0159(3) Uani 1 1 d . . .
N2 N 0.40168(17) 0.23225(15) 0.72605(12) 0.0140(3) Uani 1 1 d . . .
N3 N 0.73452(18) 0.24374(16) 0.49762(12) 0.0152(3) Uani 1 1 d . . .
H3N H 0.730(3) 0.175(2) 0.4746(18) 0.018 Uiso 1 1 d . . .
C1 C 0.7411(2) 0.34434(19) 0.41029(15) 0.0190(4) Uani 1 1 d . . .
C2 C 0.7531(3) 0.4809(2) 0.44548(17) 0.0273(5) Uani 1 1 d . . .
H2A H 0.6691 0.4955 0.5039 0.041 Uiso 1 1 calc R . .
H2B H 0.7508 0.5454 0.3900 0.041 Uiso 1 1 calc R . .
H2C H 0.8471 0.4893 0.4651 0.041 Uiso 1 1 calc R . .
C3 C 0.8747(2) 0.3160(2) 0.32155(16) 0.0246(5) Uani 1 1 d . . .
H3A H 0.9676 0.3272 0.3420 0.037 Uiso 1 1 calc R . .
H3B H 0.8741 0.3764 0.2632 0.037 Uiso 1 1 calc R . .
H3C H 0.8676 0.2264 0.3027 0.037 Uiso 1 1 calc R . .
C4 C 0.5980(2) 0.3300(2) 0.37652(16) 0.0258(5) Uani 1 1 d . . .
H4A H 0.5899 0.2409 0.3569 0.039 Uiso 1 1 calc R . .
H4B H 0.5998 0.3914 0.3184 0.039 Uiso 1 1 calc R . .
H4C H 0.5120 0.3484 0.4326 0.039 Uiso 1 1 calc R . .
C5 C 0.8639(2) 0.2487(2) 0.54287(15) 0.0185(4) Uani 1 1 d . . .
H5A H 0.9506 0.2888 0.4923 0.022 Uiso 1 1 calc R . .
H5B H 0.8915 0.1591 0.5616 0.022 Uiso 1 1 calc R . .
C6 C 0.8258(2) 0.3273(2) 0.63658(15) 0.0192(4) Uani 1 1 d . . .
C7 C 0.6158(2) 0.42995(19) 0.74632(14) 0.0161(4) Uani 1 1 d . . .
C8 C 0.6983(2) 0.5400(2) 0.75767(15) 0.0208(4) Uani 1 1 d . . .
H8 H 0.7980 0.5508 0.7174 0.025 Uiso 1 1 calc R . .
C9 C 0.6390(2) 0.6323(2) 0.82523(15) 0.0203(4) Uani 1 1 d . . .
H9 H 0.6955 0.7073 0.8296 0.024 Uiso 1 1 calc R . .
C10 C 0.4953(2) 0.61422(18) 0.88689(14) 0.0161(4) Uani 1 1 d . . .
C11 C 0.4103(2) 0.50874(18) 0.87892(14) 0.0150(4) Uani 1 1 d . . .
H11 H 0.3123 0.4983 0.9219 0.018 Uiso 1 1 calc R . .
C12 C 0.4671(2) 0.41570(18) 0.80752(14) 0.0140(4) Uani 1 1 d . . .
C13 C 0.3684(2) 0.30825(18) 0.80047(14) 0.0140(4) Uani 1 1 d . . .
C14 C 0.2224(2) 0.29316(17) 0.87907(14) 0.0144(4) Uani 1 1 d . . .
C15 C 0.2139(2) 0.24061(19) 0.97688(15) 0.0184(4) Uani 1 1 d . . .
H15 H 0.3012 0.2093 0.9947 0.022 Uiso 1 1 calc R . .
C16 C 0.0767(2) 0.2343(2) 1.04830(15) 0.0227(4) Uani 1 1 d . . .
H16 H 0.0703 0.1982 1.1151 0.027 Uiso 1 1 calc R . .
C17 C -0.0504(2) 0.2801(2) 1.02286(16) 0.0234(4) Uani 1 1 d . . .
H17 H -0.1435 0.2770 1.0725 0.028 Uiso 1 1 calc R . .
C18 C -0.0424(2) 0.3306(2) 0.92512(16) 0.0224(4) Uani 1 1 d . . .
H18 H -0.1302 0.3608 0.9075 0.027 Uiso 1 1 calc R . .
C19 C 0.0934(2) 0.33698(19) 0.85305(15) 0.0182(4) Uani 1 1 d . . .
H19 H 0.0987 0.3712 0.7859 0.022 Uiso 1 1 calc R . .
C20 C 0.3130(2) 0.11428(18) 0.72536(14) 0.0167(4) Uani 1 1 d . . .
H20 H 0.2050 0.1318 0.7559 0.020 Uiso 1 1 calc R . .
C21 C 0.3656(2) 0.00019(19) 0.78750(15) 0.0196(4) Uani 1 1 d . . .
H21A H 0.3226 0.0114 0.8607 0.024 Uiso 1 1 calc R . .
H21B H 0.3258 -0.0824 0.7711 0.024 Uiso 1 1 calc R . .
C22 C 0.5339(2) -0.01037(18) 0.76791(15) 0.0193(4) Uani 1 1 d . . .
C23 C 0.6037(3) 0.02920(19) 0.84022(16) 0.0231(4) Uani 1 1 d . . .
H23 H 0.5448 0.0590 0.9023 0.028 Uiso 1 1 calc R . .
C24 C 0.7580(3) 0.0259(2) 0.82321(18) 0.0289(5) Uani 1 1 d . . .
H24 H 0.8040 0.0547 0.8729 0.035 Uiso 1 1 calc R . .
C25 C 0.8449(3) -0.0195(2) 0.73360(18) 0.0276(5) Uani 1 1 d . . .
H25 H 0.9505 -0.0222 0.7217 0.033 Uiso 1 1 calc R . .
C26 C 0.7768(2) -0.0608(2) 0.66181(17) 0.0253(5) Uani 1 1 d . . .
H26 H 0.8360 -0.0932 0.6008 0.030 Uiso 1 1 calc R . .
C27 C 0.6225(2) -0.05533(19) 0.67795(15) 0.0211(4) Uani 1 1 d . . .
H27 H 0.5772 -0.0824 0.6274 0.025 Uiso 1 1 calc R . .
C28 C 0.3352(2) 0.08263(18) 0.61454(15) 0.0165(4) Uani 1 1 d . . .

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 0.01086(13) 0.01648(13) 0.01089(13) -0.00128(9) -0.00117(9) -0.00272(9)
Cl1 0.0176(2) 0.0193(2) 0.0212(2) -0.00629(18) -0.00448(19) -0.00135(18)
O1 0.0147(7) 0.0430(9) 0.0271(8) -0.0092(7) -0.0059(6) -0.0037(7)
O2 0.0148(7) 0.0208(7) 0.0149(7) -0.0024(5) -0.0023(5) -0.0028(5)
O3 0.0149(7) 0.0214(7) 0.0228(7) -0.0065(6) -0.0039(6) -0.0036(6)
N1 0.0129(8) 0.0204(8) 0.0138(8) -0.0013(6) -0.0020(6) -0.0026(6)
N2 0.0127(8) 0.0155(8) 0.0143(8) 0.0001(6) -0.0047(6) -0.0019(6)
N3 0.0151(8) 0.0153(8) 0.0146(8) -0.0015(6) -0.0023(6) -0.0020(7)
C1 0.0227(10) 0.0176(9) 0.0136(9) 0.0002(7) 0.0007(8) -0.0011(8)
C2 0.0390(13) 0.0164(10) 0.0211(11) -0.0008(8) 0.0022(9) -0.0011(9)
C3 0.0253(11) 0.0251(11) 0.0183(10) -0.0005(8) 0.0037(9) -0.0037(9)
C4 0.0249(11) 0.0299(11) 0.0207(11) 0.0051(9) -0.0039(9) 0.0030(9)
C5 0.0108(9) 0.0241(10) 0.0195(10) -0.0017(8) -0.0016(8) -0.0015(8)
C6 0.0140(9) 0.0234(10) 0.0195(10) 0.0007(8) -0.0033(8) -0.0026(8)
C7 0.0168(10) 0.0193(9) 0.0128(9) 0.0010(7) -0.0053(7) -0.0026(8)
C8 0.0154(10) 0.0281(11) 0.0175(10) -0.0019(8) -0.0010(8) -0.0074(8)
C9 0.0208(10) 0.0223(10) 0.0183(10) -0.0009(8) -0.0057(8) -0.0077(8)
C10 0.0184(10) 0.0172(9) 0.0128(9) -0.0027(7) -0.0037(8) 0.0002(8)
C11 0.0138(9) 0.0188(9) 0.0124(9) 0.0007(7) -0.0037(7) -0.0007(7)
C12 0.0139(9) 0.0168(9) 0.0120(9) 0.0025(7) -0.0052(7) -0.0027(7)
C13 0.0126(9) 0.0169(9) 0.0120(9) 0.0021(7) -0.0032(7) 0.0005(7)
C14 0.0148(9) 0.0133(9) 0.0141(9) -0.0027(7) -0.0016(7) -0.0028(7)
C15 0.0143(9) 0.0245(10) 0.0171(10) -0.0005(8) -0.0053(8) 0.0006(8)
C16 0.0203(10) 0.0336(12) 0.0126(10) 0.0022(8) -0.0020(8) 0.0001(9)
C17 0.0141(10) 0.0339(12) 0.0187(10) -0.0007(9) 0.0019(8) 0.0007(9)
C18 0.0153(10) 0.0294(11) 0.0224(11) 0.0000(9) -0.0050(8) 0.0017(8)
C19 0.0176(10) 0.0219(10) 0.0150(10) 0.0006(8) -0.0040(8) -0.0024(8)
C20 0.0140(9) 0.0170(9) 0.0177(10) -0.0018(7) -0.0015(7) -0.0036(7)
C21 0.0245(11) 0.0178(9) 0.0150(10) -0.0003(7) -0.0022(8) -0.0049(8)
C22 0.0256(11) 0.0128(9) 0.0191(10) 0.0030(7) -0.0061(8) -0.0022(8)
C23 0.0319(12) 0.0182(10) 0.0204(10) -0.0006(8) -0.0089(9) 0.0006(9)
C24 0.0347(13) 0.0238(11) 0.0343(13) 0.0014(9) -0.0206(11) -0.0005(10)
C25 0.0222(11) 0.0242(11) 0.0377(13) 0.0045(9) -0.0117(10) 0.0019(9)
C26 0.0267(11) 0.0208(10) 0.0263(11) 0.0019(9) -0.0038(9) 0.0037(9)
C27 0.0251(11) 0.0199(10) 0.0183(10) -0.0004(8) -0.0057(8) -0.0013(8)
C28 0.0148(9) 0.0167(9) 0.0179(10) -0.0036(7) -0.0034(8) 0.0023(8)

_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 1.8384(16) . ?
Ni1 N2 1.8506(16) . ?
Ni1 O2 1.8784(13) . ?
Ni1 N3 1.9324(17) . ?
Cl1 C10 1.745(2) . ?
O1 C6 1.224(2) . ?
O2 C28 1.287(2) . ?
O3 C28 1.230(2) . ?
N1 C6 1.370(2) . ?
N1 C7 1.393(3) . ?
N2 C13 1.293(3) . ?
N2 C20 1.474(2) . ?
N3 C5 1.484(2) . ?
N3 C1 1.519(2) . ?
N3 H3N 0.80(2) . ?
C1 C4 1.521(3) . ?
C1 C2 1.527(3) . ?
C1 C3 1.535(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.410(3) . ?
C7 C12 1.421(3) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(3) . ?
C11 C12 1.410(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.465(3) . ?
C13 C14 1.498(2) . ?
C14 C15 1.392(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C28 1.528(3) . ?
C20 C21 1.553(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.392(3) . ?
C22 C27 1.394(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 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
N1 Ni1 N2 93.68(7) . . ?
N1 Ni1 O2 179.70(7) . . ?
N2 Ni1 O2 86.35(6) . . ?
N1 Ni1 N3 86.36(7) . . ?
N2 Ni1 N3 176.38(7) . . ?
O2 Ni1 N3 93.59(7) . . ?
C28 O2 Ni1 114.18(12) . . ?
C6 N1 C7 121.64(16) . . ?
C6 N1 Ni1 114.08(13) . . ?
C7 N1 Ni1 124.27(13) . . ?
C13 N2 C20 121.53(16) . . ?
C13 N2 Ni1 128.71(13) . . ?
C20 N2 Ni1 109.68(12) . . ?
C5 N3 C1 114.02(15) . . ?
C5 N3 Ni1 104.40(12) . . ?
C1 N3 Ni1 118.10(12) . . ?
C5 N3 H3N 110.4(17) . . ?
C1 N3 H3N 105.6(17) . . ?
Ni1 N3 H3N 103.9(17) . . ?
N3 C1 C4 107.10(16) . . ?
N3 C1 C2 109.98(16) . . ?
C4 C1 C2 110.51(18) . . ?
N3 C1 C3 109.46(16) . . ?
C4 C1 C3 108.85(17) . . ?
C2 C1 C3 110.86(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
N3 C5 C6 110.42(16) . . ?
N3 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
O1 C6 N1 127.81(19) . . ?
O1 C6 C5 120.26(18) . . ?
N1 C6 C5 111.92(16) . . ?
N1 C7 C8 120.89(17) . . ?
N1 C7 C12 121.01(17) . . ?
C8 C7 C12 117.96(18) . . ?
C9 C8 C7 122.11(19) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 119.02(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 121.15(18) . . ?
C11 C10 Cl1 119.55(15) . . ?
C9 C10 Cl1 119.30(15) . . ?
C10 C11 C12 120.64(18) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.04(17) . . ?
C11 C12 C13 117.76(17) . . ?
C7 C12 C13 123.20(17) . . ?
N2 C13 C12 121.42(17) . . ?
N2 C13 C14 120.49(16) . . ?
C12 C13 C14 117.99(16) . . ?
C15 C14 C19 119.90(18) . . ?
C15 C14 C13 121.79(17) . . ?
C19 C14 C13 118.28(17) . . ?
C16 C15 C14 119.51(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.45(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.07(19) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.11(19) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 119.94(18) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N2 C20 C28 107.32(15) . . ?
N2 C20 C21 109.91(15) . . ?
C28 C20 C21 111.06(16) . . ?
N2 C20 H20 109.5 . . ?
C28 C20 H20 109.5 . . ?
C21 C20 H20 109.5 . . ?
C22 C21 C20 114.06(16) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C27 118.4(2) . . ?
C23 C22 C21 119.50(19) . . ?
C27 C22 C21 122.05(18) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
O3 C28 O2 126.06(18) . . ?
O3 C28 C20 118.79(17) . . ?
O2 C28 C20 115.13(16) . . ?

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
#N1 Ni1 O2 C28 80(13) . . . . ? 
#O2 Ni1 N1 C6 56(13) . . . . ? 
#O2 Ni1 N1 C7 -126(13) . . . . ? 
#N3 Ni1 N2 C13 111.9(11) . . . . ? 
#N3 Ni1 N2 C20 -64.8(11) . . . . ? 
#N2 Ni1 N3 C5 -58.6(11) . . . . ? 
#N2 Ni1 N3 C1 173.5(10) . . . . ? 
N2 Ni1 O2 C28 -15.81(13) . . . . ?
N3 Ni1 O2 C28 160.56(13) . . . . ?
N2 Ni1 N1 C6 151.45(14) . . . . ?
N3 Ni1 N1 C6 -24.92(14) . . . . ?
N2 Ni1 N1 C7 -30.21(15) . . . . ?
N3 Ni1 N1 C7 153.42(15) . . . . ?
N1 Ni1 N2 C13 21.38(17) . . . . ?
O2 Ni1 N2 C13 -158.92(17) . . . . ?
N1 Ni1 N2 C20 -155.26(12) . . . . ?
O2 Ni1 N2 C20 24.44(12) . . . . ?
N1 Ni1 N3 C5 32.10(12) . . . . ?
O2 Ni1 N3 C5 -147.60(12) . . . . ?
N1 Ni1 N3 C1 -95.74(14) . . . . ?
O2 Ni1 N3 C1 84.56(14) . . . . ?
C5 N3 C1 C4 -177.40(16) . . . . ?
Ni1 N3 C1 C4 -54.27(19) . . . . ?
C5 N3 C1 C2 -57.3(2) . . . . ?
Ni1 N3 C1 C2 65.85(19) . . . . ?
C5 N3 C1 C3 64.7(2) . . . . ?
Ni1 N3 C1 C3 -172.12(13) . . . . ?
C1 N3 C5 C6 96.75(19) . . . . ?
Ni1 N3 C5 C6 -33.55(17) . . . . ?
C7 N1 C6 O1 12.8(3) . . . . ?
Ni1 N1 C6 O1 -168.81(18) . . . . ?
C7 N1 C6 C5 -168.48(16) . . . . ?
Ni1 N1 C6 C5 9.9(2) . . . . ?
N3 C5 C6 O1 -164.11(18) . . . . ?
N3 C5 C6 N1 17.1(2) . . . . ?
C6 N1 C7 C8 26.0(3) . . . . ?
Ni1 N1 C7 C8 -152.26(15) . . . . ?
C6 N1 C7 C12 -158.41(18) . . . . ?
Ni1 N1 C7 C12 23.4(2) . . . . ?
N1 C7 C8 C9 175.61(18) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C8 C9 C10 C11 -2.3(3) . . . . ?
C8 C9 C10 Cl1 178.17(15) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
Cl1 C10 C11 C12 179.46(14) . . . . ?
C10 C11 C12 C7 2.3(3) . . . . ?
C10 C11 C12 C13 -177.75(17) . . . . ?
N1 C7 C12 C11 -177.95(16) . . . . ?
C8 C7 C12 C11 -2.2(3) . . . . ?
N1 C7 C12 C13 2.1(3) . . . . ?
C8 C7 C12 C13 177.88(17) . . . . ?
C20 N2 C13 C12 172.01(16) . . . . ?
Ni1 N2 C13 C12 -4.3(3) . . . . ?
C20 N2 C13 C14 -11.6(3) . . . . ?
Ni1 N2 C13 C14 172.16(13) . . . . ?
C11 C12 C13 N2 167.87(17) . . . . ?
C7 C12 C13 N2 -12.2(3) . . . . ?
C11 C12 C13 C14 -8.6(2) . . . . ?
C7 C12 C13 C14 171.28(16) . . . . ?
N2 C13 C14 C15 106.8(2) . . . . ?
C12 C13 C14 C15 -76.6(2) . . . . ?
N2 C13 C14 C19 -75.1(2) . . . . ?
C12 C13 C14 C19 101.5(2) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
C13 C14 C15 C16 177.04(18) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C15 C14 C19 C18 1.3(3) . . . . ?
C13 C14 C19 C18 -176.83(18) . . . . ?
C13 N2 C20 C28 155.64(17) . . . . ?
Ni1 N2 C20 C28 -27.44(17) . . . . ?
C13 N2 C20 C21 -83.5(2) . . . . ?
Ni1 N2 C20 C21 93.44(15) . . . . ?
N2 C20 C21 C22 -43.1(2) . . . . ?
C28 C20 C21 C22 75.5(2) . . . . ?
C20 C21 C22 C23 105.0(2) . . . . ?
C20 C21 C22 C27 -73.1(2) . . . . ?
C27 C22 C23 C24 0.8(3) . . . . ?
C21 C22 C23 C24 -177.38(18) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C26 C27 C22 -1.3(3) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C21 C22 C27 C26 178.51(18) . . . . ?
Ni1 O2 C28 O3 -175.89(16) . . . . ?
Ni1 O2 C28 C20 2.6(2) . . . . ?
N2 C20 C28 O3 -165.04(17) . . . . ?
C21 C20 C28 O3 74.8(2) . . . . ?
N2 C20 C28 O2 16.3(2) . . . . ?
C21 C20 C28 O2 -103.83(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O3 0.80(2) 2.11(2) 2.902(2) 172(2) 2_656

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.061

#===END 
_database_code_depnum_ccdc_archive 'CCDC 962997'