# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  from this site to visualise CIF-encoded structures and 
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data_90416sww_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 N3 Ni2 O4, Cl O4'
_chemical_formula_sum            'C20 H28 Cl N3 Ni2 O8'
_chemical_formula_weight         591.32

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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.1495(16)
_cell_length_b                   12.326(2)
_cell_length_c                   13.247(3)
_cell_angle_alpha                63.004(3)
_cell_angle_beta                 76.910(2)
_cell_angle_gamma                85.280(3)
_cell_volume                     1154.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1524
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      23.61

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6653
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4434
_reflns_number_gt                3029
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0577P)^2^] 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         4434
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.0248(6) 0.5609(4) 0.7154(4) 0.0464(11) Uani 1 1 d . . .
H1A H -0.0840 0.5968 0.7110 0.070 Uiso 1 1 calc R . .
H1B H 0.0703 0.5737 0.7700 0.070 Uiso 1 1 calc R . .
H1C H 0.0142 0.4750 0.7400 0.070 Uiso 1 1 calc R . .
C2 C 0.1420(5) 0.6195(3) 0.5968(3) 0.0347(8) Uani 1 1 d . . .
H2 H 0.2584 0.5971 0.6041 0.042 Uiso 1 1 calc R . .
C3 C 0.1270(6) 0.7571(4) 0.5466(4) 0.0476(11) Uani 1 1 d . . .
H3A H 0.0093 0.7784 0.5498 0.057 Uiso 1 1 calc R . .
H3B H 0.1707 0.7860 0.5926 0.057 Uiso 1 1 calc R . .
C4 C 0.1729(6) 0.9472(4) 0.3664(4) 0.0484(11) Uani 1 1 d . . .
H4A H 0.2136 0.9922 0.4001 0.058 Uiso 1 1 calc R . .
H4B H 0.0509 0.9508 0.3814 0.058 Uiso 1 1 calc R . .
C5 C 0.2420(6) 1.0085(4) 0.2352(4) 0.0466(11) Uani 1 1 d . . .
H5A H 0.3638 1.0035 0.2207 0.056 Uiso 1 1 calc R . .
H5B H 0.2145 1.0941 0.2048 0.056 Uiso 1 1 calc R . .
C6 C 0.1749(6) 0.9537(4) 0.1683(4) 0.0444(10) Uani 1 1 d . . .
H6A H 0.0527 0.9530 0.1862 0.053 Uiso 1 1 calc R . .
H6B H 0.2132 1.0038 0.0857 0.053 Uiso 1 1 calc R . .
C7 C 0.3315(5) 0.8064(4) 0.1207(4) 0.0378(9) Uani 1 1 d . . .
H7 H 0.3559 0.8703 0.0462 0.045 Uiso 1 1 calc R . .
C8 C 0.4074(5) 0.6904(4) 0.1374(4) 0.0389(9) Uani 1 1 d . . .
C9 C 0.5270(5) 0.6938(4) 0.0411(4) 0.0449(10) Uani 1 1 d . . .
H9 H 0.5464 0.7667 -0.0267 0.054 Uiso 1 1 calc R . .
C10 C 0.6185(6) 0.5911(4) 0.0433(4) 0.0492(11) Uani 1 1 d . . .
C11 C 0.5811(6) 0.4839(4) 0.1417(4) 0.0456(10) Uani 1 1 d . . .
H11 H 0.6392 0.4147 0.1447 0.055 Uiso 1 1 calc R . .
C12 C 0.4565(5) 0.4744(3) 0.2396(3) 0.0310(8) Uani 1 1 d . . .
C13 C 0.3717(5) 0.5792(3) 0.2392(4) 0.0374(9) Uani 1 1 d . . .
C14 C 0.4272(5) 0.3536(4) 0.3367(3) 0.0360(8) Uani 1 1 d . . .
H14 H 0.4835 0.2907 0.3240 0.043 Uiso 1 1 calc R . .
C15 C 0.3307(5) 0.1881(4) 0.5175(4) 0.0396(9) Uani 1 1 d . . .
H15A H 0.2793 0.1451 0.4864 0.047 Uiso 1 1 calc R . .
H15B H 0.2613 0.1723 0.5929 0.047 Uiso 1 1 calc R . .
C16 C 0.5072(5) 0.1377(3) 0.5328(4) 0.0371(9) Uani 1 1 d . . .
H16A H 0.4984 0.0505 0.5817 0.045 Uiso 1 1 calc R . .
H16B H 0.5771 0.1524 0.4579 0.045 Uiso 1 1 calc R . .
C17 C 0.5893(5) 0.1981(4) 0.5875(4) 0.0420(10) Uani 1 1 d . . .
H17A H 0.5663 0.2844 0.5524 0.050 Uiso 1 1 calc R . .
H17B H 0.5368 0.1647 0.6693 0.050 Uiso 1 1 calc R . .
C18 C 0.2082(5) 0.3109(4) 0.7108(4) 0.0368(9) Uani 1 1 d . . .
C19 C 0.1575(6) 0.2293(4) 0.8408(4) 0.0445(10) Uani 1 1 d . . .
H19A H 0.2386 0.2389 0.8787 0.067 Uiso 1 1 calc R . .
H19B H 0.1533 0.1459 0.8548 0.067 Uiso 1 1 calc R . .
H19C H 0.0484 0.2516 0.8707 0.067 Uiso 1 1 calc R . .
C20 C 0.7567(6) 0.6009(4) -0.0589(4) 0.0543(12) Uani 1 1 d . . .
H20A H 0.8567 0.6360 -0.0577 0.081 Uiso 1 1 calc R . .
H20B H 0.7206 0.6516 -0.1298 0.081 Uiso 1 1 calc R . .
H20C H 0.7804 0.5212 -0.0539 0.081 Uiso 1 1 calc R . .
Cl1 Cl 0.24955(15) 0.86645(11) 0.80803(11) 0.0535(3) Uani 1 1 d . . .
N1 N 0.2225(4) 0.8170(3) 0.4244(3) 0.0382(8) Uani 1 1 d . . .
N2 N 0.2340(4) 0.8287(3) 0.1993(3) 0.0379(8) Uani 1 1 d . . .
N3 N 0.3329(4) 0.3227(3) 0.4384(3) 0.0294(7) Uani 1 1 d . . .
Ni1 Ni 0.16115(6) 0.70959(4) 0.35843(4) 0.03591(16) Uani 1 1 d . . .
Ni2 Ni 0.19685(6) 0.43936(4) 0.48790(4) 0.03587(16) Uani 1 1 d . . .
O1 O 0.2603(4) 0.5715(2) 0.3316(2) 0.0385(6) Uani 1 1 d . . .
O2 O 0.0971(4) 0.5835(2) 0.5159(2) 0.0366(6) Uani 1 1 d . . .
O3 O 0.1036(3) 0.3182(2) 0.6471(2) 0.0375(6) Uani 1 1 d . . .
O4 O 0.3425(4) 0.3685(3) 0.6683(3) 0.0420(7) Uani 1 1 d . . .
O5 O 0.1724(4) 0.9147(3) 0.7116(3) 0.0453(7) Uani 1 1 d . . .
O6 O 0.4160(4) 0.8295(3) 0.7768(3) 0.0481(8) Uani 1 1 d . . .
O7 O 0.1588(4) 0.7727(3) 0.9047(3) 0.0623(10) Uani 1 1 d . . .
O8 O 0.2697(4) 0.9612(3) 0.8352(3) 0.0459(7) 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
C1 0.048(3) 0.053(3) 0.036(2) -0.021(2) -0.001(2) -0.007(2)
C2 0.033(2) 0.037(2) 0.035(2) -0.0171(18) -0.0039(16) -0.0092(16)
C3 0.043(2) 0.042(2) 0.046(3) -0.013(2) -0.001(2) -0.0017(19)
C4 0.045(3) 0.042(2) 0.056(3) -0.018(2) -0.016(2) 0.0062(19)
C5 0.043(2) 0.047(2) 0.041(2) -0.008(2) -0.016(2) -0.0051(19)
C6 0.051(3) 0.030(2) 0.048(3) -0.0129(19) -0.015(2) 0.0094(18)
C7 0.041(2) 0.034(2) 0.031(2) -0.0085(17) -0.0034(17) -0.0082(17)
C8 0.033(2) 0.043(2) 0.031(2) -0.0101(18) -0.0026(17) -0.0052(17)
C9 0.034(2) 0.054(3) 0.033(2) -0.010(2) 0.0003(18) -0.0090(19)
C10 0.040(2) 0.054(3) 0.038(2) -0.013(2) 0.004(2) 0.001(2)
C11 0.039(2) 0.047(2) 0.037(2) -0.010(2) -0.0007(19) 0.0027(19)
C12 0.0294(19) 0.0347(18) 0.033(2) -0.0177(17) -0.0074(15) -0.0007(15)
C13 0.046(2) 0.0294(19) 0.034(2) -0.0140(17) 0.0000(18) -0.0075(17)
C14 0.032(2) 0.040(2) 0.033(2) -0.0162(18) -0.0024(16) -0.0011(16)
C15 0.032(2) 0.036(2) 0.045(2) -0.0124(18) -0.0093(17) -0.0018(16)
C16 0.035(2) 0.0290(19) 0.047(2) -0.0141(18) -0.0145(18) 0.0004(16)
C17 0.035(2) 0.040(2) 0.048(3) -0.016(2) -0.0092(19) -0.0028(17)
C18 0.039(2) 0.037(2) 0.039(2) -0.0181(18) -0.0145(19) 0.0031(17)
C19 0.045(2) 0.042(2) 0.038(2) -0.0088(19) -0.010(2) -0.0068(19)
C20 0.048(3) 0.045(2) 0.053(3) -0.018(2) 0.016(2) -0.007(2)
Cl1 0.0471(6) 0.0490(6) 0.0529(7) -0.0128(5) -0.0144(5) 0.0099(5)
N1 0.043(2) 0.0289(15) 0.0382(19) -0.0136(15) -0.0014(16) -0.0032(14)
N2 0.0370(18) 0.0337(16) 0.0371(18) -0.0102(15) -0.0102(15) 0.0029(14)
N3 0.0303(16) 0.0254(15) 0.0298(17) -0.0094(13) -0.0062(13) -0.0029(12)
Ni1 0.0332(3) 0.0301(3) 0.0340(3) -0.0095(2) 0.0028(2) -0.0022(2)
Ni2 0.0332(3) 0.0303(3) 0.0339(3) -0.0098(2) 0.0025(2) -0.0013(2)
O1 0.0365(15) 0.0322(13) 0.0343(15) -0.0093(12) 0.0034(12) 0.0008(11)
O2 0.0421(16) 0.0323(13) 0.0345(15) -0.0155(12) -0.0033(12) -0.0053(12)
O3 0.0368(15) 0.0381(14) 0.0323(14) -0.0106(12) -0.0075(12) -0.0023(12)
O4 0.0379(17) 0.0418(15) 0.0412(17) -0.0123(13) -0.0114(13) -0.0036(12)
O5 0.0516(19) 0.0433(16) 0.0376(17) -0.0138(14) -0.0169(14) 0.0134(14)
O6 0.0446(18) 0.0443(16) 0.0496(19) -0.0180(15) -0.0096(15) 0.0116(13)
O7 0.0459(19) 0.0519(19) 0.0435(19) 0.0085(15) 0.0167(15) -0.0168(15)
O8 0.0508(19) 0.0420(16) 0.0463(18) -0.0220(15) -0.0126(15) 0.0144(14)

_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
C1 C2 1.518(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.454(5) . ?
C2 C3 1.521(6) . ?
C2 H2 0.9800 . ?
C3 N1 1.487(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.498(5) . ?
C4 C5 1.530(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.537(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.472(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.281(5) . ?
C7 C8 1.450(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(6) . ?
C8 C13 1.412(6) . ?
C9 C10 1.407(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(6) . ?
C10 C20 1.517(6) . ?
C11 C12 1.418(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.412(5) . ?
C12 C14 1.452(5) . ?
C13 O1 1.318(5) . ?
C14 N3 1.290(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.507(5) . ?
C15 C16 1.539(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.522(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N1 1.510(5) 2_666 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O4 1.227(5) . ?
C18 O3 1.301(5) . ?
C18 C19 1.523(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl1 O7 1.375(3) . ?
Cl1 O8 1.401(3) . ?
Cl1 O5 1.411(3) . ?
Cl1 O6 1.426(3) . ?
N1 C17 1.510(5) 2_666 ?
N1 Ni1 2.030(3) . ?
N2 Ni1 1.928(3) . ?
N3 Ni2 1.997(3) . ?
Ni1 O2 1.933(3) . ?
Ni1 O1 1.967(3) . ?
Ni1 O3 2.235(3) 2_566 ?
Ni2 O1 1.949(3) . ?
Ni2 O3 1.964(3) . ?
Ni2 O2 2.044(3) . ?
O3 Ni1 2.235(3) 2_566 ?

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 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C1 111.8(3) . . ?
O2 C2 C3 107.1(3) . . ?
C1 C2 C3 109.0(3) . . ?
O2 C2 H2 109.6 . . ?
C1 C2 H2 109.6 . . ?
C3 C2 H2 109.6 . . ?
N1 C3 C2 110.5(3) . . ?
N1 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C5 113.2(4) . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 114.8(4) . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
N2 C6 C5 110.8(4) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 125.8(4) . . ?
N2 C7 H7 117.1 . . ?
C8 C7 H7 117.1 . . ?
C9 C8 C13 119.3(4) . . ?
C9 C8 C7 114.6(4) . . ?
C13 C8 C7 126.1(4) . . ?
C8 C9 C10 122.5(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 C20 121.5(4) . . ?
C9 C10 C20 120.9(4) . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 C14 124.0(4) . . ?
C11 C12 C14 115.9(3) . . ?
O1 C13 C8 121.4(4) . . ?
O1 C13 C12 120.2(3) . . ?
C8 C13 C12 118.4(4) . . ?
N3 C14 C12 128.1(4) . . ?
N3 C14 H14 115.9 . . ?
C12 C14 H14 115.9 . . ?
N3 C15 C16 113.2(3) . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 110.8(3) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 C16 115.0(3) 2_666 . ?
N1 C17 H17A 108.5 2_666 . ?
C16 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 2_666 . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
O4 C18 O3 121.4(4) . . ?
O4 C18 C19 120.9(4) . . ?
O3 C18 C19 117.7(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 Cl1 O8 108.8(2) . . ?
O7 Cl1 O5 113.9(2) . . ?
O8 Cl1 O5 107.67(18) . . ?
O7 Cl1 O6 110.7(2) . . ?
O8 Cl1 O6 105.4(2) . . ?
O5 Cl1 O6 109.9(2) . . ?
C3 N1 C4 110.2(3) . . ?
C3 N1 C17 113.3(4) . 2_666 ?
C4 N1 C17 113.2(3) . 2_666 ?
C3 N1 Ni1 102.3(3) . . ?
C4 N1 Ni1 114.9(3) . . ?
C17 N1 Ni1 102.4(2) 2_666 . ?
C7 N2 C6 118.6(4) . . ?
C7 N2 Ni1 124.4(3) . . ?
C6 N2 Ni1 116.9(3) . . ?
C14 N3 C15 113.7(3) . . ?
C14 N3 Ni2 124.1(3) . . ?
C15 N3 Ni2 122.2(3) . . ?
N2 Ni1 O2 176.62(13) . . ?
N2 Ni1 O1 94.50(13) . . ?
O2 Ni1 O1 82.23(11) . . ?
N2 Ni1 N1 94.13(14) . . ?
O2 Ni1 N1 87.76(13) . . ?
O1 Ni1 N1 136.77(14) . . ?
N2 Ni1 O3 98.10(12) . 2_566 ?
O2 Ni1 O3 83.18(11) . 2_566 ?
O1 Ni1 O3 97.64(12) . 2_566 ?
N1 Ni1 O3 122.84(12) . 2_566 ?
O1 Ni2 O3 172.07(12) . . ?
O1 Ni2 N3 90.79(12) . . ?
O3 Ni2 N3 96.04(12) . . ?
O1 Ni2 O2 79.87(11) . . ?
O3 Ni2 O2 93.83(11) . . ?
N3 Ni2 O2 168.22(11) . . ?
C13 O1 Ni2 132.0(3) . . ?
C13 O1 Ni1 125.9(2) . . ?
Ni2 O1 Ni1 100.00(13) . . ?
C2 O2 Ni1 110.8(2) . . ?
C2 O2 Ni2 124.5(2) . . ?
Ni1 O2 Ni2 97.89(12) . . ?
C18 O3 Ni2 107.6(2) . . ?
C18 O3 Ni1 146.8(3) . 2_566 ?
Ni2 O3 Ni1 102.99(12) . 2_566 ?

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
O2 C2 C3 N1 -51.4(4) . . . . ?
C1 C2 C3 N1 -172.6(3) . . . . ?
N1 C4 C5 C6 63.9(5) . . . . ?
C4 C5 C6 N2 -66.4(5) . . . . ?
N2 C7 C8 C9 -171.9(4) . . . . ?
N2 C7 C8 C13 7.9(7) . . . . ?
C13 C8 C9 C10 -2.6(7) . . . . ?
C7 C8 C9 C10 177.2(4) . . . . ?
C8 C9 C10 C11 3.4(7) . . . . ?
C8 C9 C10 C20 -174.9(4) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C20 C10 C11 C12 177.6(4) . . . . ?
C10 C11 C12 C13 -2.8(7) . . . . ?
C10 C11 C12 C14 178.3(4) . . . . ?
C9 C8 C13 O1 -179.9(4) . . . . ?
C7 C8 C13 O1 0.4(7) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C7 C8 C13 C12 179.2(4) . . . . ?
C11 C12 C13 O1 -177.5(4) . . . . ?
C14 C12 C13 O1 1.3(6) . . . . ?
C11 C12 C13 C8 3.6(6) . . . . ?
C14 C12 C13 C8 -177.6(4) . . . . ?
C13 C12 C14 N3 -5.5(6) . . . . ?
C11 C12 C14 N3 173.4(4) . . . . ?
N3 C15 C16 C17 61.6(5) . . . . ?
C15 C16 C17 N1 -163.4(3) . . . 2_666 ?
C2 C3 N1 C4 165.7(4) . . . . ?
C2 C3 N1 C17 -66.4(5) . . . 2_666 ?
C2 C3 N1 Ni1 43.1(4) . . . . ?
C5 C4 N1 C3 -169.8(4) . . . . ?
C5 C4 N1 C17 62.2(5) . . . 2_666 ?
C5 C4 N1 Ni1 -55.0(4) . . . . ?
C8 C7 N2 C6 176.9(4) . . . . ?
C8 C7 N2 Ni1 -1.8(6) . . . . ?
C5 C6 N2 C7 -115.9(4) . . . . ?
C5 C6 N2 Ni1 62.9(4) . . . . ?
C12 C14 N3 C15 179.3(4) . . . . ?
C12 C14 N3 Ni2 0.6(6) . . . . ?
C16 C15 N3 C14 56.3(5) . . . . ?
C16 C15 N3 Ni2 -125.0(3) . . . . ?
C7 N2 Ni1 O1 -7.1(4) . . . . ?
C6 N2 Ni1 O1 174.2(3) . . . . ?
C7 N2 Ni1 N1 130.5(4) . . . . ?
C6 N2 Ni1 N1 -48.2(3) . . . . ?
C7 N2 Ni1 O3 -105.5(4) . . . 2_566 ?
C6 N2 Ni1 O3 75.8(3) . . . 2_566 ?
C3 N1 Ni1 N2 162.9(3) . . . . ?
C4 N1 Ni1 N2 43.5(3) . . . . ?
C17 N1 Ni1 N2 -79.6(3) 2_666 . . . ?
C3 N1 Ni1 O2 -19.9(3) . . . . ?
C4 N1 Ni1 O2 -139.3(3) . . . . ?
C17 N1 Ni1 O2 97.6(3) 2_666 . . . ?
C3 N1 Ni1 O1 -96.1(3) . . . . ?
C4 N1 Ni1 O1 144.6(3) . . . . ?
C17 N1 Ni1 O1 21.4(3) 2_666 . . . ?
C3 N1 Ni1 O3 60.5(3) . . . 2_566 ?
C4 N1 Ni1 O3 -58.9(3) . . . 2_566 ?
C17 N1 Ni1 O3 178.0(2) 2_666 . . 2_566 ?
C14 N3 Ni2 O1 5.0(3) . . . . ?
C15 N3 Ni2 O1 -173.5(3) . . . . ?
C14 N3 Ni2 O3 -179.0(3) . . . . ?
C15 N3 Ni2 O3 2.4(3) . . . . ?
C14 N3 Ni2 O2 -32.2(8) . . . . ?
C15 N3 Ni2 O2 149.2(5) . . . . ?
C8 C13 O1 Ni2 -173.4(3) . . . . ?
C12 C13 O1 Ni2 7.7(6) . . . . ?
C8 C13 O1 Ni1 -13.1(6) . . . . ?
C12 C13 O1 Ni1 168.1(3) . . . . ?
N3 Ni2 O1 C13 -9.7(4) . . . . ?
O2 Ni2 O1 C13 163.1(4) . . . . ?
N3 Ni2 O1 Ni1 -173.62(13) . . . . ?
O2 Ni2 O1 Ni1 -0.83(12) . . . . ?
N2 Ni1 O1 C13 14.7(3) . . . . ?
O2 Ni1 O1 C13 -164.5(4) . . . . ?
N1 Ni1 O1 C13 -86.2(4) . . . . ?
O3 Ni1 O1 C13 113.5(3) 2_566 . . . ?
N2 Ni1 O1 Ni2 -179.94(15) . . . . ?
O2 Ni1 O1 Ni2 0.87(13) . . . . ?
N1 Ni1 O1 Ni2 79.2(2) . . . . ?
O3 Ni1 O1 Ni2 -81.13(13) 2_566 . . . ?
C1 C2 O2 Ni1 151.4(3) . . . . ?
C3 C2 O2 Ni1 32.0(4) . . . . ?
C1 C2 O2 Ni2 -92.5(4) . . . . ?
C3 C2 O2 Ni2 148.1(3) . . . . ?
O1 Ni1 O2 C2 130.9(3) . . . . ?
N1 Ni1 O2 C2 -7.0(3) . . . . ?
O3 Ni1 O2 C2 -130.4(3) 2_566 . . . ?
O1 Ni1 O2 Ni2 -0.83(12) . . . . ?
N1 Ni1 O2 Ni2 -138.66(14) . . . . ?
O3 Ni1 O2 Ni2 97.89(12) 2_566 . . . ?
O1 Ni2 O2 C2 -121.2(3) . . . . ?
O3 Ni2 O2 C2 63.6(3) . . . . ?
N3 Ni2 O2 C2 -83.3(6) . . . . ?
O1 Ni2 O2 Ni1 0.84(12) . . . . ?
O3 Ni2 O2 Ni1 -174.30(12) . . . . ?
N3 Ni2 O2 Ni1 38.8(6) . . . . ?
O4 C18 O3 Ni2 -3.9(5) . . . . ?
C19 C18 O3 Ni2 175.5(3) . . . . ?
O4 C18 O3 Ni1 -160.1(3) . . . 2_566 ?
C19 C18 O3 Ni1 19.2(7) . . . 2_566 ?
N3 Ni2 O3 C18 88.7(3) . . . . ?
O2 Ni2 O3 C18 -84.8(3) . . . . ?
N3 Ni2 O3 Ni1 -104.34(13) . . . 2_566 ?
O2 Ni2 O3 Ni1 82.10(12) . . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 948664'