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

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#
#                 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 
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 N10 Ni3 O4'
_chemical_formula_weight         868.87

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   16.236(5)
_cell_length_b                   10.705(5)
_cell_length_c                   21.821(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.244(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3622(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    52678
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52678
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.58
_reflns_number_total             8362
_reflns_number_gt                6531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+1.2003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8362
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.241312(15) 0.12241(2) 0.251915(11) 0.02819(7) Uani 1 1 d . . .
Ni3 Ni 0.320614(16) -0.12342(2) 0.309339(12) 0.03264(7) Uani 1 1 d . . .
Ni1 Ni 0.134189(17) -0.06118(3) 0.163362(12) 0.03712(8) Uani 1 1 d . . .
C18 C 0.08085(15) -0.2664(2) 0.23067(12) 0.0459(5) Uani 1 1 d . . .
O31 O 0.16197(9) 0.12037(13) 0.15909(6) 0.0338(3) Uani 1 1 d . . .
O61 O 0.28822(9) -0.05089(13) 0.21990(7) 0.0382(3) Uani 1 1 d . . .
O41 O 0.31127(9) 0.05060(12) 0.33699(6) 0.0372(3) Uani 1 1 d . . .
N49 N 0.31763(12) -0.18403(17) 0.39602(9) 0.0419(4) Uani 1 1 d . . .
O11 O 0.15191(11) -0.01602(15) 0.25442(7) 0.0521(4) Uani 1 1 d . . .
N23 N 0.14352(12) -0.0917(2) 0.07458(9) 0.0479(5) Uani 1 1 d . . .
N19 N 0.11272(12) -0.24127(17) 0.18493(10) 0.0462(5) Uani 1 1 d . . .
C17 C 0.07494(13) -0.1851(2) 0.28199(10) 0.0397(5) Uani 1 1 d . . .
N8 N 0.41617(15) 0.3964(2) 0.20293(15) 0.0732(8) Uani 1 1 d . . .
N1 N 0.18383(11) 0.26442(17) 0.28561(9) 0.0396(4) Uani 1 1 d . . .
C29 C 0.18587(15) 0.3137(2) 0.11588(11) 0.0451(5) Uani 1 1 d . . .
H29 H 0.1876 0.3534 0.1541 0.054 Uiso 1 1 calc R . .
N53 N 0.31439(12) -0.29448(16) 0.26829(9) 0.0418(4) Uani 1 1 d . . .
C30 C 0.16999(12) 0.1849(2) 0.10969(9) 0.0367(5) Uani 1 1 d . . .
N6 N 0.33494(12) 0.23583(17) 0.23942(9) 0.0411(4) Uani 1 1 d . . .
C13 C 0.11226(14) -0.0026(2) 0.34958(10) 0.0434(5) Uani 1 1 d . . .
H13 H 0.1393 0.0746 0.3589 0.052 Uiso 1 1 calc R . .
C43 C 0.36225(15) 0.2227(2) 0.40527(10) 0.0440(5) Uani 1 1 d . . .
H43 H 0.3493 0.2768 0.3704 0.053 Uiso 1 1 calc R . .
C25 C 0.16380(15) 0.1282(2) 0.04997(10) 0.0466(6) Uani 1 1 d . . .
C60 C 0.33520(13) -0.0841(2) 0.18147(9) 0.0373(5) Uani 1 1 d . . .
C47 C 0.36483(15) 0.0156(2) 0.44933(10) 0.0426(5) Uani 1 1 d . . .
C55 C 0.36125(14) -0.2103(2) 0.17997(10) 0.0428(5) Uani 1 1 d . . .
C12 C 0.11417(13) -0.0655(2) 0.29428(10) 0.0362(5) Uani 1 1 d . . .
C42 C 0.34530(13) 0.0951(2) 0.39498(9) 0.0349(4) Uani 1 1 d . . .
C16 C 0.03180(15) -0.2312(2) 0.32458(12) 0.0503(6) Uani 1 1 d . . .
H16 H 0.0043 -0.3083 0.3162 0.060 Uiso 1 1 calc R . .
C54 C 0.34119(16) -0.3081(2) 0.21921(12) 0.0478(6) Uani 1 1 d . . .
C59 C 0.35707(15) 0.0013(2) 0.14104(10) 0.0479(5) Uani 1 1 d . . .
H59 H 0.3407 0.0844 0.1416 0.058 Uiso 1 1 calc R . .
C48 C 0.34366(16) -0.1154(2) 0.44600(11) 0.0478(6) Uani 1 1 d . . .
C28 C 0.19902(17) 0.3824(3) 0.06619(13) 0.0582(7) Uani 1 1 d . . .
H28 H 0.2107 0.4674 0.0717 0.070 Uiso 1 1 calc R . .
C45 C 0.41963(19) 0.1928(3) 0.51909(11) 0.0618(7) Uani 1 1 d . . .
H45 H 0.4453 0.2253 0.5598 0.074 Uiso 1 1 calc R . .
C21 C 0.07966(19) -0.3051(3) 0.07127(13) 0.0647(8) Uani 1 1 d . . .
H21A H 0.0250 -0.2629 0.0652 0.078 Uiso 1 1 calc R . .
H21B H 0.0688 -0.3794 0.0446 0.078 Uiso 1 1 calc R . .
C2 C 0.15577(13) 0.3441(2) 0.30825(10) 0.0366(5) Uani 1 1 d . . .
C51 C 0.33361(19) -0.4070(2) 0.37077(14) 0.0604(7) Uani 1 1 d . . .
H51A H 0.3947 -0.3889 0.3811 0.073 Uiso 1 1 calc R . .
H51B H 0.3277 -0.4897 0.3871 0.073 Uiso 1 1 calc R . .
C7 C 0.37695(14) 0.3056(2) 0.22260(11) 0.0407(5) Uani 1 1 d . . .
C14 C 0.07100(15) -0.0527(2) 0.39077(11) 0.0507(6) Uani 1 1 d . . .
H14 H 0.0713 -0.0093 0.4278 0.061 Uiso 1 1 calc R . .
C52 C 0.29568(19) -0.4084(2) 0.29902(13) 0.0570(7) Uani 1 1 d . . .
H52A H 0.3183 -0.4798 0.2819 0.068 Uiso 1 1 calc R . .
H52B H 0.2337 -0.4185 0.2884 0.068 Uiso 1 1 calc R . .
C24 C 0.15126(16) -0.0040(3) 0.03698(11) 0.0533(6) Uani 1 1 d . . .
C44 C 0.39768(17) 0.2697(2) 0.46592(11) 0.0529(6) Uani 1 1 d . . .
H44 H 0.4071 0.3553 0.4713 0.063 Uiso 1 1 calc R . .
C46 C 0.40279(18) 0.0678(3) 0.51041(11) 0.0582(7) Uani 1 1 d . . .
H46 H 0.4169 0.0156 0.5461 0.070 Uiso 1 1 calc R . .
C20 C 0.11433(18) -0.3442(2) 0.14052(13) 0.0599(7) Uani 1 1 d . . .
H20A H 0.0802 -0.4131 0.1485 0.072 Uiso 1 1 calc R . .
H20B H 0.1732 -0.3733 0.1487 0.072 Uiso 1 1 calc R . .
C22 C 0.1392(2) -0.2199(3) 0.04891(14) 0.0679(8) Uani 1 1 d . . .
H22A H 0.1967 -0.2555 0.0617 0.081 Uiso 1 1 calc R . .
H22B H 0.1198 -0.2162 0.0024 0.081 Uiso 1 1 calc R . .
C15 C 0.02914(16) -0.1664(3) 0.37787(12) 0.0559(7) Uani 1 1 d . . .
H15 H -0.0004 -0.1982 0.4050 0.067 Uiso 1 1 calc R . .
C58 C 0.40261(18) -0.0355(3) 0.10012(12) 0.0626(7) Uani 1 1 d . . .
H58 H 0.4167 0.0232 0.0735 0.075 Uiso 1 1 calc R . .
C26 C 0.17694(17) 0.2034(3) 0.00054(11) 0.0626(8) Uani 1 1 d . . .
H26 H 0.1729 0.1668 -0.0389 0.075 Uiso 1 1 calc R . .
C50 C 0.29290(19) -0.3133(2) 0.40484(13) 0.0581(7) Uani 1 1 d . . .
H50A H 0.2306 -0.3208 0.3887 0.070 Uiso 1 1 calc R . .
H50B H 0.3101 -0.3325 0.4503 0.070 Uiso 1 1 calc R . .
C56 C 0.40731(18) -0.2441(3) 0.13745(13) 0.0609(7) Uani 1 1 d . . .
H56 H 0.4244 -0.3268 0.1362 0.073 Uiso 1 1 calc R . .
C27 C 0.19515(19) 0.3268(3) 0.00841(13) 0.0664(8) Uani 1 1 d . . .
H27 H 0.2049 0.3735 -0.0247 0.080 Uiso 1 1 calc R . .
C57 C 0.4277(2) -0.1585(3) 0.09786(14) 0.0715(8) Uani 1 1 d . . .
H57 H 0.4581 -0.1826 0.0698 0.086 Uiso 1 1 calc R . .
C9 C 0.48753(14) 0.38278(19) 0.18912(11) 0.0393(5) Uani 1 1 d . . .
C4 C 0.06032(14) 0.44618(19) 0.34881(10) 0.0373(5) Uani 1 1 d . . .
N3 N 0.13254(14) 0.44213(19) 0.33470(12) 0.0611(6) Uani 1 1 d . . .
N10 N 0.54938(12) 0.38338(18) 0.17456(9) 0.0437(4) Uani 1 1 d . . .
N5 N -0.00055(13) 0.46172(18) 0.36395(10) 0.0473(5) Uani 1 1 d . . .
H48 H 0.3460(16) -0.155(2) 0.4864(12) 0.057(7) Uiso 1 1 d . . .
H54 H 0.3527(16) -0.395(2) 0.2075(12) 0.056(7) Uiso 1 1 d . . .
H24 H 0.1517(17) -0.030(2) -0.0047(13) 0.062(8) Uiso 1 1 d . . .
H18 H 0.0567(16) -0.346(2) 0.2317(11) 0.052(7) Uiso 1 1 d . . .


_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
Ni2 O41 2.0191(14) . ?
Ni2 N6 2.0261(19) . ?
Ni2 N1 2.0321(19) . ?
Ni2 O31 2.0533(14) . ?
Ni2 O11 2.0864(15) . ?
Ni2 O61 2.1966(15) . ?
Ni2 Ni1 2.9375(8) . ?
Ni3 O41 1.9778(16) . ?
Ni3 N49 2.0137(18) . ?
Ni3 O61 2.0198(15) . ?
Ni3 N53 2.0278(19) . ?
Ni3 N10 2.0358(19) 2_645 ?
Ni1 O11 1.9814(15) . ?
Ni1 O31 2.0036(16) . ?
Ni1 N23 2.0143(19) . ?
Ni1 N19 2.039(2) . ?
Ni1 N5 2.087(2) 2_545 ?
C18 N19 1.281(3) . ?
C18 C17 1.444(3) . ?
O31 C30 1.319(2) . ?
O61 C60 1.338(2) . ?
O41 C42 1.311(2) . ?
N49 C48 1.279(3) . ?
N49 C50 1.469(3) . ?
O11 C12 1.315(2) . ?
N23 C24 1.277(3) . ?
N23 C22 1.476(3) . ?
N19 C20 1.473(3) . ?
C17 C16 1.409(3) . ?
C17 C12 1.419(3) . ?
N8 C9 1.289(3) . ?
N8 C7 1.302(3) . ?
N1 C2 1.145(3) . ?
C29 C28 1.378(3) . ?
C29 C30 1.402(3) . ?
N53 C54 1.278(3) . ?
N53 C52 1.466(3) . ?
C30 C25 1.414(3) . ?
N6 C7 1.143(3) . ?
C13 C14 1.379(3) . ?
C13 C12 1.390(3) . ?
C43 C44 1.373(3) . ?
C43 C42 1.398(3) . ?
C25 C26 1.412(3) . ?
C25 C24 1.446(4) . ?
C60 C59 1.388(3) . ?
C60 C55 1.419(3) . ?
C47 C46 1.408(3) . ?
C47 C42 1.417(3) . ?
C47 C48 1.441(3) . ?
C55 C56 1.401(3) . ?
C55 C54 1.450(3) . ?
C16 C15 1.366(4) . ?
C59 C58 1.375(3) . ?
C28 C27 1.379(4) . ?
C45 C46 1.368(4) . ?
C45 C44 1.380(4) . ?
C21 C20 1.507(4) . ?
C21 C22 1.511(4) . ?
C2 N3 1.306(3) . ?
C51 C52 1.503(4) . ?
C51 C50 1.512(4) . ?
C14 C15 1.381(4) . ?
C58 C57 1.384(4) . ?
C26 C27 1.353(4) . ?
C56 C57 1.366(4) . ?
C9 N10 1.139(3) . ?
C4 N5 1.143(3) . ?
C4 N3 1.298(3) . ?
N10 Ni3 2.0358(19) 2_655 ?
N5 Ni1 2.087(2) 2 ?

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
O41 Ni2 N6 96.42(7) . . ?
O41 Ni2 N1 98.37(7) . . ?
N6 Ni2 N1 92.51(8) . . ?
O41 Ni2 O31 156.98(6) . . ?
N6 Ni2 O31 98.63(7) . . ?
N1 Ni2 O31 98.27(6) . . ?
O41 Ni2 O11 84.93(7) . . ?
N6 Ni2 O11 169.98(7) . . ?
N1 Ni2 O11 97.13(7) . . ?
O31 Ni2 O11 77.32(6) . . ?
O41 Ni2 O61 79.47(6) . . ?
N6 Ni2 O61 96.82(7) . . ?
N1 Ni2 O61 170.61(6) . . ?
O31 Ni2 O61 81.52(6) . . ?
O11 Ni2 O61 73.62(7) . . ?
O41 Ni2 Ni1 114.33(5) . . ?
N6 Ni2 Ni1 129.35(5) . . ?
N1 Ni2 Ni1 119.52(6) . . ?
O31 Ni2 Ni1 42.94(4) . . ?
O11 Ni2 Ni1 42.37(4) . . ?
O61 Ni2 Ni1 54.50(4) . . ?
O41 Ni3 N49 89.52(7) . . ?
O41 Ni3 O61 84.90(6) . . ?
N49 Ni3 O61 163.64(7) . . ?
O41 Ni3 N53 170.76(7) . . ?
N49 Ni3 N53 96.43(8) . . ?
O61 Ni3 N53 87.46(7) . . ?
O41 Ni3 N10 94.76(7) . 2_645 ?
N49 Ni3 N10 99.31(8) . 2_645 ?
O61 Ni3 N10 96.47(7) . 2_645 ?
N53 Ni3 N10 91.25(8) . 2_645 ?
O11 Ni1 O31 80.92(6) . . ?
O11 Ni1 N23 166.96(7) . . ?
O31 Ni1 N23 91.75(7) . . ?
O11 Ni1 N19 89.03(7) . . ?
O31 Ni1 N19 169.81(7) . . ?
N23 Ni1 N19 97.77(8) . . ?
O11 Ni1 N5 95.01(8) . 2_545 ?
O31 Ni1 N5 95.86(7) . 2_545 ?
N23 Ni1 N5 96.47(8) . 2_545 ?
N19 Ni1 N5 86.71(8) . 2_545 ?
O11 Ni1 Ni2 45.20(4) . . ?
O31 Ni1 Ni2 44.28(4) . . ?
N23 Ni1 Ni2 122.87(6) . . ?
N19 Ni1 Ni2 126.10(6) . . ?
N5 Ni1 Ni2 118.16(6) 2_545 . ?
N19 C18 C17 127.8(2) . . ?
C30 O31 Ni1 128.62(13) . . ?
C30 O31 Ni2 128.00(13) . . ?
Ni1 O31 Ni2 92.77(6) . . ?
C60 O61 Ni3 118.02(13) . . ?
C60 O61 Ni2 137.68(13) . . ?
Ni3 O61 Ni2 91.89(6) . . ?
C42 O41 Ni3 126.05(13) . . ?
C42 O41 Ni2 135.24(13) . . ?
Ni3 O41 Ni2 98.70(6) . . ?
C48 N49 C50 117.6(2) . . ?
C48 N49 Ni3 121.47(16) . . ?
C50 N49 Ni3 120.67(15) . . ?
C12 O11 Ni1 127.40(13) . . ?
C12 O11 Ni2 140.17(13) . . ?
Ni1 O11 Ni2 92.43(6) . . ?
C24 N23 C22 116.3(2) . . ?
C24 N23 Ni1 123.24(17) . . ?
C22 N23 Ni1 120.49(18) . . ?
C18 N19 C20 116.5(2) . . ?
C18 N19 Ni1 120.95(16) . . ?
C20 N19 Ni1 121.18(17) . . ?
C16 C17 C12 118.3(2) . . ?
C16 C17 C18 117.4(2) . . ?
C12 C17 C18 124.1(2) . . ?
C9 N8 C7 123.6(2) . . ?
C2 N1 Ni2 175.53(18) . . ?
C28 C29 C30 121.1(2) . . ?
C54 N53 C52 117.1(2) . . ?
C54 N53 Ni3 119.24(16) . . ?
C52 N53 Ni3 122.62(16) . . ?
O31 C30 C29 119.74(19) . . ?
O31 C30 C25 122.1(2) . . ?
C29 C30 C25 118.1(2) . . ?
C7 N6 Ni2 167.90(19) . . ?
C14 C13 C12 121.2(2) . . ?
C44 C43 C42 121.3(2) . . ?
C26 C25 C30 118.3(2) . . ?
C26 C25 C24 116.9(2) . . ?
C30 C25 C24 124.6(2) . . ?
O61 C60 C59 121.6(2) . . ?
O61 C60 C55 119.78(19) . . ?
C59 C60 C55 118.6(2) . . ?
C46 C47 C42 118.7(2) . . ?
C46 C47 C48 117.7(2) . . ?
C42 C47 C48 123.5(2) . . ?
C56 C55 C60 118.9(2) . . ?
C56 C55 C54 117.5(2) . . ?
C60 C55 C54 123.6(2) . . ?
O11 C12 C13 120.89(19) . . ?
O11 C12 C17 120.63(19) . . ?
C13 C12 C17 118.48(19) . . ?
O41 C42 C43 121.12(19) . . ?
O41 C42 C47 120.99(19) . . ?
C43 C42 C47 117.89(19) . . ?
C15 C16 C17 122.1(2) . . ?
N53 C54 C55 127.2(2) . . ?
C58 C59 C60 120.8(2) . . ?
N49 C48 C47 128.0(2) . . ?
C29 C28 C27 120.9(3) . . ?
C46 C45 C44 118.4(2) . . ?
C20 C21 C22 114.0(2) . . ?
N1 C2 N3 173.0(2) . . ?
C52 C51 C50 114.5(2) . . ?
N6 C7 N8 172.0(2) . . ?
C13 C14 C15 121.0(2) . . ?
N53 C52 C51 113.0(2) . . ?
N23 C24 C25 129.0(2) . . ?
C43 C44 C45 121.4(2) . . ?
C45 C46 C47 122.2(2) . . ?
N19 C20 C21 112.2(2) . . ?
N23 C22 C21 113.7(2) . . ?
C16 C15 C14 118.9(2) . . ?
C59 C58 C57 121.1(3) . . ?
C27 C26 C25 122.4(3) . . ?
N49 C50 C51 112.6(2) . . ?
C57 C56 C55 121.5(3) . . ?
C26 C27 C28 119.1(2) . . ?
C56 C57 C58 119.1(2) . . ?
N10 C9 N8 172.8(2) . . ?
N5 C4 N3 172.9(2) . . ?
C4 N3 C2 122.1(2) . . ?
C9 N10 Ni3 154.95(18) . 2_655 ?
C4 N5 Ni1 144.57(19) . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 1022779'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 Cd N10 Ni2 O4'
_chemical_formula_weight         922.56

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   16.713(5)
_cell_length_b                   10.748(5)
_cell_length_c                   21.986(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 109.293(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3728(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33780
_cell_measurement_theta_min      1.29
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33780
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6609
_reflns_number_gt                5899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0490P)²+1.8341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6609
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.738950(12) 0.164523(17) 0.750116(9) 0.03371(8) Uani 1 1 d . . .
Ni1 Ni 0.81375(2) -0.10935(3) 0.804966(17) 0.03454(10) Uani 1 1 d . . .
Ni3 Ni 0.63527(2) -0.04738(3) 0.657550(18) 0.04027(11) Uani 1 1 d . . .
N6 N 0.67888(17) 0.3136(3) 0.79188(16) 0.0570(7) Uani 1 1 d . . .
C2 C 0.88292(19) 0.3425(3) 0.71481(17) 0.0469(7) Uani 1 1 d . . .
C18 C 0.8334(2) -0.2978(3) 0.71692(17) 0.0498(7) Uani 1 1 d . . .
O41 O 0.65420(12) 0.13692(18) 0.64965(9) 0.0373(4) Uani 1 1 d . . .
O61 O 0.65086(18) -0.0076(3) 0.74965(12) 0.0730(9) Uani 1 1 d . . .
O11 O 0.78256(12) -0.04058(17) 0.71394(10) 0.0408(4) Uani 1 1 d . . .
O31 O 0.81341(13) 0.06319(18) 0.83675(9) 0.0431(5) Uani 1 1 d . . .
N1 N 0.84197(17) 0.2841(3) 0.73658(15) 0.0576(7) Uani 1 1 d . . .
N53 N 0.61150(15) -0.2285(2) 0.67630(13) 0.0463(6) Uani 1 1 d . . .
N19 N 0.80643(15) -0.2817(2) 0.76432(13) 0.0434(6) Uani 1 1 d . . .
C55 C 0.57333(17) -0.1769(3) 0.77171(15) 0.0418(7) Uani 1 1 d . . .
C25 C 0.86931(18) 0.0236(3) 0.94922(14) 0.0438(7) Uani 1 1 d . . .
N23 N 0.81513(16) -0.1710(2) 0.89264(13) 0.0437(6) Uani 1 1 d . . .
C43 C 0.6779(2) 0.3285(3) 0.60634(17) 0.0504(8) Uani 1 1 d . . .
H43 H 0.6749 0.3700 0.6426 0.060 Uiso 1 1 calc R . .
C59 C 0.60801(19) 0.0036(3) 0.84117(15) 0.0488(7) Uani 1 1 d . . .
H59 H 0.6340 0.0807 0.8519 0.059 Uiso 1 1 calc R . .
C60 C 0.61128(17) -0.0580(3) 0.78580(15) 0.0426(7) Uani 1 1 d . . .
N49 N 0.64356(16) -0.0776(3) 0.56854(13) 0.0476(6) Uani 1 1 d . . .
C46 C 0.6834(2) 0.2125(4) 0.49651(17) 0.0635(9) Uani 1 1 d . . .
H46 H 0.6846 0.1735 0.4591 0.076 Uiso 1 1 calc R . .
C48 C 0.6549(2) 0.0084(4) 0.53205(15) 0.0520(8) Uani 1 1 d . . .
C57 C 0.5269(2) -0.1635(3) 0.86463(19) 0.0605(10) Uani 1 1 d . . .
H57 H 0.4981 -0.1975 0.8904 0.073 Uiso 1 1 calc R . .
C47 C 0.66631(19) 0.1404(3) 0.54425(15) 0.0467(7) Uani 1 1 d . . .
C42 C 0.66548(16) 0.1999(3) 0.60150(14) 0.0396(6) Uani 1 1 d . . .
C20 C 0.7864(2) -0.3936(3) 0.79468(18) 0.0548(8) Uani 1 1 d . . .
H20A H 0.8057 -0.4662 0.7772 0.066 Uiso 1 1 calc R . .
H20B H 0.7254 -0.3999 0.7838 0.066 Uiso 1 1 calc R . .
C7 C 0.65037(17) 0.3858(3) 0.81654(15) 0.0415(7) Uani 1 1 d . . .
C29 C 0.8704(2) 0.2303(3) 0.90726(15) 0.0489(7) Uani 1 1 d . . .
H29 H 0.8579 0.2853 0.8727 0.059 Uiso 1 1 calc R . .
C54 C 0.57959(19) -0.2558(3) 0.72044(16) 0.0473(7) Uani 1 1 d . . .
C28 C 0.9084(2) 0.2741(3) 0.96895(17) 0.0593(9) Uani 1 1 d . . .
H28 H 0.9206 0.3585 0.9754 0.071 Uiso 1 1 calc R . .
C56 C 0.53032(19) -0.2259(3) 0.81161(17) 0.0515(8) Uani 1 1 d . . .
H56 H 0.5036 -0.3027 0.8015 0.062 Uiso 1 1 calc R . .
C30 C 0.85036(16) 0.1040(3) 0.89569(13) 0.0380(6) Uani 1 1 d . . .
C21 C 0.8265(2) -0.3941(3) 0.86669(18) 0.0593(9) Uani 1 1 d . . .
H21A H 0.8867 -0.3779 0.8775 0.071 Uiso 1 1 calc R . .
H21B H 0.8202 -0.4763 0.8827 0.071 Uiso 1 1 calc R . .
C45 C 0.6981(3) 0.3370(4) 0.50316(19) 0.0702(11) Uani 1 1 d . . .
H45 H 0.7104 0.3821 0.4713 0.084 Uiso 1 1 calc R . .
C51 C 0.5778(2) -0.2878(4) 0.56197(18) 0.0671(10) Uani 1 1 d . . .
H51A H 0.5655 -0.3609 0.5345 0.080 Uiso 1 1 calc R . .
H51B H 0.5250 -0.2436 0.5551 0.080 Uiso 1 1 calc R . .
C12 C 0.83018(17) -0.0763(3) 0.67882(14) 0.0393(6) Uani 1 1 d . . .
C52 C 0.6124(2) -0.3290(3) 0.63166(19) 0.0612(9) Uani 1 1 d . . .
H52A H 0.5788 -0.3979 0.6383 0.073 Uiso 1 1 calc R . .
H52B H 0.6702 -0.3581 0.6409 0.073 Uiso 1 1 calc R . .
C26 C 0.9088(2) 0.0721(4) 1.01151(16) 0.0613(9) Uani 1 1 d . . .
H26 H 0.9217 0.0190 1.0468 0.074 Uiso 1 1 calc R . .
C17 C 0.85487(19) -0.2022(3) 0.67840(15) 0.0458(7) Uani 1 1 d . . .
C27 C 0.9286(3) 0.1953(4) 1.02117(17) 0.0649(10) Uani 1 1 d . . .
H27 H 0.9554 0.2256 1.0625 0.078 Uiso 1 1 calc R . .
C24 C 0.8446(2) -0.1062(3) 0.94385(16) 0.0487(7) Uani 1 1 d . . .
C44 C 0.6945(2) 0.3950(3) 0.5581(2) 0.0638(10) Uani 1 1 d . . .
H44 H 0.7034 0.4804 0.5628 0.077 Uiso 1 1 calc R . .
C22 C 0.7890(2) -0.2987(3) 0.90093(18) 0.0593(9) Uani 1 1 d . . .
H22A H 0.7276 -0.3040 0.8841 0.071 Uiso 1 1 calc R . .
H22B H 0.8069 -0.3183 0.9465 0.071 Uiso 1 1 calc R . .
C58 C 0.5668(2) -0.0484(4) 0.87998(16) 0.0551(8) Uani 1 1 d . . .
H58 H 0.5657 -0.0064 0.9167 0.066 Uiso 1 1 calc R . .
C14 C 0.9007(3) -0.0304(4) 0.6023(2) 0.0714(11) Uani 1 1 d . . .
H14 H 0.9170 0.0274 0.5771 0.086 Uiso 1 1 calc R . .
C13 C 0.8545(2) 0.0086(3) 0.64051(16) 0.0526(8) Uani 1 1 d . . .
H13 H 0.8395 0.0919 0.6406 0.063 Uiso 1 1 calc R . .
C50 C 0.6379(3) -0.2051(4) 0.54236(19) 0.0675(10) Uani 1 1 d . . .
H50A H 0.6939 -0.2424 0.5569 0.081 Uiso 1 1 calc R . .
H50B H 0.6195 -0.2007 0.4957 0.081 Uiso 1 1 calc R . .
C16 C 0.9010(3) -0.2373(4) 0.63854(19) 0.0657(10) Uani 1 1 d . . .
H16 H 0.9169 -0.3201 0.6379 0.079 Uiso 1 1 calc R . .
C15 C 0.9232(3) -0.1536(4) 0.6008(2) 0.0800(13) Uani 1 1 d . . .
H15 H 0.9533 -0.1789 0.5741 0.096 Uiso 1 1 calc R . .
N8 N 0.62630(18) 0.4763(3) 0.84534(17) 0.0635(8) Uani 1 1 d . . .
C4 C 0.99508(18) 0.4011(3) 0.68450(15) 0.0432(7) Uani 1 1 d . . .
C9 C 0.55576(19) 0.4718(3) 0.85798(15) 0.0438(7) Uani 1 1 d . . .
N3 N 0.9208(2) 0.4209(3) 0.6893(2) 0.0796(11) Uani 1 1 d . . .
N5 N 1.05846(15) 0.3944(2) 0.67640(13) 0.0450(6) Uani 1 1 d . . .
N10 N 0.49602(17) 0.4780(3) 0.87214(15) 0.0536(7) Uani 1 1 d . . .
H54 H 0.559(2) -0.335(3) 0.7210(16) 0.048(9) Uiso 1 1 d . . .
H18 H 0.844(2) -0.381(3) 0.7030(18) 0.063(10) Uiso 1 1 d . . .
H24 H 0.845(2) -0.141(3) 0.9833(17) 0.050(9) Uiso 1 1 d . . .
H48 H 0.659(2) -0.020(4) 0.491(2) 0.072(11) Uiso 1 1 d . . .


_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
Cd2 O31 2.190(2) . ?
Cd2 O41 2.2149(19) . ?
Cd2 N6 2.242(3) . ?
Cd2 N1 2.246(3) . ?
Cd2 O61 2.362(2) . ?
Cd2 O11 2.531(2) . ?
Cd2 Ni3 3.1625(9) . ?
Ni1 O31 1.982(2) . ?
Ni1 N23 2.031(3) . ?
Ni1 O11 2.033(2) . ?
Ni1 N5 2.038(2) 2_746 ?
Ni1 N19 2.042(3) . ?
Ni3 O61 2.000(2) . ?
Ni3 O41 2.022(2) . ?
Ni3 N49 2.033(3) . ?
Ni3 N53 2.056(3) . ?
Ni3 N10 2.090(3) 2_646 ?
Ni3 O11 2.363(2) . ?
N6 C7 1.137(4) . ?
C2 N1 1.144(4) . ?
C2 N3 1.288(4) . ?
C18 N19 1.277(4) . ?
C18 C17 1.450(5) . ?
O41 C42 1.322(3) . ?
O61 C60 1.308(3) . ?
O11 C12 1.336(3) . ?
O31 C30 1.313(3) . ?
N53 C54 1.286(4) . ?
N53 C52 1.463(4) . ?
N19 C20 1.467(4) . ?
C55 C56 1.407(4) . ?
C55 C60 1.414(4) . ?
C55 C54 1.442(5) . ?
C25 C26 1.409(5) . ?
C25 C30 1.410(4) . ?
C25 C24 1.448(5) . ?
N23 C24 1.277(4) . ?
N23 C22 1.470(4) . ?
C43 C44 1.380(5) . ?
C43 C42 1.396(4) . ?
C59 C58 1.379(4) . ?
C59 C60 1.402(4) . ?
N49 C48 1.279(4) . ?
N49 C50 1.477(4) . ?
C46 C45 1.360(6) . ?
C46 C47 1.407(5) . ?
C48 C47 1.445(5) . ?
C57 C56 1.362(5) . ?
C57 C58 1.393(5) . ?
C47 C42 1.416(4) . ?
C20 C21 1.501(5) . ?
C7 N8 1.295(4) . ?
C29 C28 1.377(4) . ?
C29 C30 1.400(4) . ?
C28 C27 1.376(5) . ?
C21 C22 1.524(5) . ?
C45 C44 1.379(6) . ?
C51 C50 1.507(6) . ?
C51 C52 1.514(6) . ?
C12 C13 1.390(4) . ?
C12 C17 1.415(4) . ?
C26 C27 1.364(5) . ?
C17 C16 1.398(4) . ?
C14 C15 1.379(6) . ?
C14 C13 1.382(5) . ?
C16 C15 1.357(6) . ?
N8 C9 1.298(4) . ?
C4 N5 1.133(4) . ?
C4 N3 1.298(4) . ?
C9 N10 1.142(4) . ?
N5 Ni1 2.038(2) 2_756 ?
N10 Ni3 2.090(3) 2_656 ?

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
O31 Cd2 O41 142.48(7) . . ?
O31 Cd2 N6 101.65(10) . . ?
O41 Cd2 N6 106.19(10) . . ?
O31 Cd2 N1 99.18(10) . . ?
O41 Cd2 N1 102.13(9) . . ?
N6 Cd2 N1 96.42(11) . . ?
O31 Cd2 O61 77.79(10) . . ?
O41 Cd2 O61 72.45(8) . . ?
N6 Cd2 O61 101.47(10) . . ?
N1 Cd2 O61 162.10(10) . . ?
O31 Cd2 O11 72.56(7) . . ?
O41 Cd2 O11 74.08(7) . . ?
N6 Cd2 O11 164.90(9) . . ?
N1 Cd2 O11 98.27(9) . . ?
O61 Cd2 O11 63.91(9) . . ?
O31 Cd2 Ni3 103.57(6) . . ?
O41 Cd2 Ni3 39.45(5) . . ?
N6 Cd2 Ni3 123.64(8) . . ?
N1 Cd2 Ni3 127.44(8) . . ?
O61 Cd2 Ni3 39.19(6) . . ?
O11 Cd2 Ni3 47.47(5) . . ?
O31 Ni1 N23 88.35(9) . . ?
O31 Ni1 O11 88.70(8) . . ?
N23 Ni1 O11 166.30(9) . . ?
O31 Ni1 N5 92.03(10) . 2_746 ?
N23 Ni1 N5 97.65(10) . 2_746 ?
O11 Ni1 N5 95.83(9) . 2_746 ?
O31 Ni1 N19 174.73(9) . . ?
N23 Ni1 N19 95.71(10) . . ?
O11 Ni1 N19 86.57(9) . . ?
N5 Ni1 N19 90.75(10) 2_746 . ?
O61 Ni3 O41 84.60(9) . . ?
O61 Ni3 N49 168.78(10) . . ?
O41 Ni3 N49 90.67(10) . . ?
O61 Ni3 N53 88.20(11) . . ?
O41 Ni3 N53 172.24(9) . . ?
N49 Ni3 N53 96.93(11) . . ?
O61 Ni3 N10 93.47(12) . 2_646 ?
O41 Ni3 N10 91.34(9) . 2_646 ?
N49 Ni3 N10 96.81(11) . 2_646 ?
N53 Ni3 N10 86.20(10) . 2_646 ?
O61 Ni3 O11 72.40(10) . . ?
O41 Ni3 O11 81.34(7) . . ?
N49 Ni3 O11 96.86(9) . . ?
N53 Ni3 O11 99.26(8) . . ?
N10 Ni3 O11 164.55(9) 2_646 . ?
O61 Ni3 Cd2 48.26(6) . . ?
O41 Ni3 Cd2 44.10(6) . . ?
N49 Ni3 Cd2 122.51(8) . . ?
N53 Ni3 Cd2 130.85(8) . . ?
N10 Ni3 Cd2 113.74(8) 2_646 . ?
O11 Ni3 Cd2 52.11(5) . . ?
C7 N6 Cd2 175.9(3) . . ?
N1 C2 N3 171.6(3) . . ?
N19 C18 C17 127.1(3) . . ?
C42 O41 Ni3 129.66(19) . . ?
C42 O41 Cd2 121.11(17) . . ?
Ni3 O41 Cd2 96.44(8) . . ?
C60 O61 Ni3 127.14(19) . . ?
C60 O61 Cd2 139.6(2) . . ?
Ni3 O61 Cd2 92.54(8) . . ?
C12 O11 Ni1 117.17(17) . . ?
C12 O11 Ni3 113.84(17) . . ?
Ni1 O11 Ni3 112.89(9) . . ?
C12 O11 Cd2 136.12(18) . . ?
Ni1 O11 Cd2 90.81(7) . . ?
Ni3 O11 Cd2 80.42(6) . . ?
C30 O31 Ni1 127.25(18) . . ?
C30 O31 Cd2 129.71(18) . . ?
Ni1 O31 Cd2 103.04(9) . . ?
C2 N1 Cd2 163.9(3) . . ?
C54 N53 C52 115.9(3) . . ?
C54 N53 Ni3 121.5(2) . . ?
C52 N53 Ni3 121.3(2) . . ?
C18 N19 C20 117.1(3) . . ?
C18 N19 Ni1 119.6(2) . . ?
C20 N19 Ni1 122.3(2) . . ?
C56 C55 C60 119.1(3) . . ?
C56 C55 C54 116.8(3) . . ?
C60 C55 C54 124.0(3) . . ?
C26 C25 C30 119.2(3) . . ?
C26 C25 C24 117.7(3) . . ?
C30 C25 C24 122.9(3) . . ?
C24 N23 C22 116.4(3) . . ?
C24 N23 Ni1 122.6(2) . . ?
C22 N23 Ni1 120.8(2) . . ?
C44 C43 C42 121.1(3) . . ?
C58 C59 C60 121.1(3) . . ?
O61 C60 C59 120.3(3) . . ?
O61 C60 C55 121.4(3) . . ?
C59 C60 C55 118.2(3) . . ?
C48 N49 C50 115.5(3) . . ?
C48 N49 Ni3 124.0(2) . . ?
C50 N49 Ni3 120.5(2) . . ?
C45 C46 C47 122.4(4) . . ?
N49 C48 C47 129.1(3) . . ?
C56 C57 C58 119.5(3) . . ?
C46 C47 C42 118.6(3) . . ?
C46 C47 C48 116.7(3) . . ?
C42 C47 C48 124.7(3) . . ?
O41 C42 C43 120.2(3) . . ?
O41 C42 C47 121.8(3) . . ?
C43 C42 C47 118.0(3) . . ?
N19 C20 C21 113.2(3) . . ?
N6 C7 N8 172.8(3) . . ?
C28 C29 C30 121.0(3) . . ?
N53 C54 C55 127.7(3) . . ?
C27 C28 C29 121.1(3) . . ?
C57 C56 C55 121.6(3) . . ?
O31 C30 C29 120.6(3) . . ?
O31 C30 C25 121.4(3) . . ?
C29 C30 C25 117.9(3) . . ?
C20 C21 C22 114.0(3) . . ?
C46 C45 C44 118.7(3) . . ?
C50 C51 C52 113.2(3) . . ?
O11 C12 C13 120.7(3) . . ?
O11 C12 C17 120.6(3) . . ?
C13 C12 C17 118.6(3) . . ?
N53 C52 C51 112.2(3) . . ?
C27 C26 C25 121.5(3) . . ?
C16 C17 C12 119.0(3) . . ?
C16 C17 C18 117.9(3) . . ?
C12 C17 C18 123.0(3) . . ?
C26 C27 C28 119.2(3) . . ?
N23 C24 C25 127.9(3) . . ?
C45 C44 C43 121.1(4) . . ?
N23 C22 C21 112.3(3) . . ?
C59 C58 C57 120.5(3) . . ?
C15 C14 C13 121.2(4) . . ?
C14 C13 C12 120.2(3) . . ?
N49 C50 C51 113.5(3) . . ?
C15 C16 C17 121.6(4) . . ?
C16 C15 C14 119.4(3) . . ?
C7 N8 C9 121.8(3) . . ?
N5 C4 N3 172.9(3) . . ?
N10 C9 N8 173.6(3) . . ?
C2 N3 C4 123.3(3) . . ?
C4 N5 Ni1 160.4(3) . 2_756 ?
C9 N10 Ni3 146.0(3) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.405
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 1022780'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 N10 Ni2 O4 Zn'
_chemical_formula_weight         875.53

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   14.9315(7)
_cell_length_b                   19.8367(9)
_cell_length_c                   12.5335(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3712.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40281
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40281
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.30
_reflns_number_total             3382
_reflns_number_gt                2757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+1.8619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3382
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Zn2 Zn 0.0000 0.225280(17) 0.7500 0.03599(11) Uani 1 2 d S . .
Ni1 Ni -0.086819(18) 0.224238(14) 0.96726(2) 0.03709(10) Uani 1 1 d . . .
O11 O 0.00215(10) 0.17060(8) 0.87890(12) 0.0408(4) Uani 1 1 d . . .
O31 O -0.09463(10) 0.27461(7) 0.82414(12) 0.0398(4) Uani 1 1 d . . .
N19 N -0.07174(13) 0.15960(10) 1.09047(15) 0.0447(5) Uani 1 1 d . . .
N23 N -0.16881(14) 0.29253(11) 1.03622(16) 0.0506(5) Uani 1 1 d . . .
N3 N -0.35971(14) 0.13996(11) 0.9170(2) 0.0620(6) Uani 1 1 d . . .
C13 C 0.10768(14) 0.08703(12) 0.8309(2) 0.0448(6) Uani 1 1 d . . .
H13 H 0.1107 0.1045 0.7621 0.054 Uiso 1 1 calc R . .
C12 C 0.05133(13) 0.11749(11) 0.90625(18) 0.0365(5) Uani 1 1 d . . .
C17 C 0.04702(14) 0.08997(11) 1.01011(19) 0.0408(5) Uani 1 1 d . . .
N1 N -0.20003(13) 0.16622(11) 0.91732(16) 0.0489(5) Uani 1 1 d . . .
C2 C -0.27546(16) 0.15677(11) 0.91888(18) 0.0401(5) Uani 1 1 d . . .
C25 C -0.14738(16) 0.37888(12) 0.8982(2) 0.0497(6) Uani 1 1 d . . .
C14 C 0.15854(16) 0.03174(13) 0.8573(2) 0.0544(7) Uani 1 1 d . . .
H14 H 0.1950 0.0119 0.8059 0.065 Uiso 1 1 calc R . .
C16 C 0.10102(16) 0.03388(13) 1.0337(2) 0.0517(6) Uani 1 1 d . . .
H16 H 0.0992 0.0157 1.1020 0.062 Uiso 1 1 calc R . .
C18 C -0.01595(16) 0.11135(13) 1.09274(19) 0.0454(6) Uani 1 1 d . . .
C29 C -0.10151(15) 0.37129(12) 0.7146(2) 0.0473(6) Uani 1 1 d . . .
H29 H -0.0854 0.3452 0.6561 0.057 Uiso 1 1 calc R . .
C28 C -0.11209(17) 0.43969(14) 0.7014(2) 0.0597(7) Uani 1 1 d . . .
H28 H -0.1022 0.4593 0.6351 0.072 Uiso 1 1 calc R . .
C15 C 0.15621(16) 0.00521(13) 0.9593(2) 0.0570(7) Uani 1 1 d . . .
H15 H 0.1917 -0.0316 0.9771 0.068 Uiso 1 1 calc R . .
C30 C -0.11420(14) 0.34002(11) 0.81271(19) 0.0409(5) Uani 1 1 d . . .
C26 C -0.15602(19) 0.44878(14) 0.8818(3) 0.0638(8) Uani 1 1 d . . .
H26 H -0.1753 0.4754 0.9384 0.077 Uiso 1 1 calc R . .
C20 C -0.13562(18) 0.16421(15) 1.1796(2) 0.0598(7) Uani 1 1 d . . .
H20A H -0.1115 0.1398 1.2402 0.072 Uiso 1 1 calc R . .
H20B H -0.1911 0.1424 1.1590 0.072 Uiso 1 1 calc R . .
C21 C -0.1557(2) 0.23486(15) 1.2131(2) 0.0682(8) Uani 1 1 d . . .
H21A H -0.0992 0.2582 1.2232 0.082 Uiso 1 1 calc R . .
H21B H -0.1853 0.2332 1.2819 0.082 Uiso 1 1 calc R . .
C27 C -0.13751(19) 0.47924(14) 0.7873(3) 0.0669(8) Uani 1 1 d . . .
H27 H -0.1418 0.5258 0.7804 0.080 Uiso 1 1 calc R . .
C22 C -0.2126(2) 0.27640(16) 1.1389(2) 0.0673(8) Uani 1 1 d . . .
H22A H -0.2677 0.2521 1.1246 0.081 Uiso 1 1 calc R . .
H22B H -0.2284 0.3182 1.1744 0.081 Uiso 1 1 calc R . .
C24 C -0.17701(19) 0.35216(15) 1.0007(2) 0.0581(7) Uani 1 1 d . . .
C4 C -0.42035(15) 0.18257(12) 0.95044(19) 0.0435(6) Uani 1 1 d . . .
N5 N -0.47817(14) 0.21589(11) 0.97908(18) 0.0532(5) Uani 1 1 d . . .
H18 H -0.0139(14) 0.0825(12) 1.1519(19) 0.042(6) Uiso 1 1 d . . .
H24 H -0.2076(18) 0.3841(14) 1.040(2) 0.068(8) Uiso 1 1 d . . .


_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
Zn2 O11 1.9462(15) . ?
Zn2 O11 1.9462(15) 4_556 ?
Zn2 O31 1.9538(14) 4_556 ?
Zn2 O31 1.9538(14) . ?
Zn2 Ni1 3.0159(3) 4_556 ?
Zn2 Ni1 3.0159(3) . ?
Ni1 N19 2.020(2) . ?
Ni1 N23 2.020(2) . ?
Ni1 O11 2.0306(14) . ?
Ni1 O31 2.0565(16) . ?
Ni1 N5 2.120(2) 3_557 ?
Ni1 N1 2.139(2) . ?
O11 C12 1.329(2) . ?
O31 C30 1.338(3) . ?
N19 C18 1.269(3) . ?
N19 C20 1.472(3) . ?
N23 C24 1.270(3) . ?
N23 C22 1.479(3) . ?
N3 C2 1.302(3) . ?
N3 C4 1.308(3) . ?
C13 C14 1.375(3) . ?
C13 C12 1.402(3) . ?
C12 C17 1.413(3) . ?
C17 C16 1.406(3) . ?
C17 C18 1.462(3) . ?
N1 C2 1.142(3) . ?
C25 C26 1.407(4) . ?
C25 C30 1.410(3) . ?
C25 C24 1.459(4) . ?
C14 C15 1.383(4) . ?
C16 C15 1.368(4) . ?
C29 C28 1.376(3) . ?
C29 C30 1.390(3) . ?
C28 C27 1.385(4) . ?
C26 C27 1.358(4) . ?
C20 C21 1.493(4) . ?
C21 C22 1.505(4) . ?
C4 N5 1.145(3) . ?
N5 Ni1 2.120(2) 3_457 ?

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
O11 Zn2 O11 112.25(9) . 4_556 ?
O11 Zn2 O31 131.45(6) . 4_556 ?
O11 Zn2 O31 84.04(6) 4_556 4_556 ?
O11 Zn2 O31 84.04(6) . . ?
O11 Zn2 O31 131.45(6) 4_556 . ?
O31 Zn2 O31 119.89(9) 4_556 . ?
O11 Zn2 Ni1 137.61(4) . 4_556 ?
O11 Zn2 Ni1 41.74(4) 4_556 4_556 ?
O31 Zn2 Ni1 42.54(4) 4_556 4_556 ?
O31 Zn2 Ni1 138.05(5) . 4_556 ?
O11 Zn2 Ni1 41.74(4) . . ?
O11 Zn2 Ni1 137.61(4) 4_556 . ?
O31 Zn2 Ni1 138.05(5) 4_556 . ?
O31 Zn2 Ni1 42.54(4) . . ?
Ni1 Zn2 Ni1 179.215(16) 4_556 . ?
N19 Ni1 N23 99.56(8) . . ?
N19 Ni1 O11 90.65(7) . . ?
N23 Ni1 O11 168.87(8) . . ?
N19 Ni1 O31 169.00(7) . . ?
N23 Ni1 O31 90.75(7) . . ?
O11 Ni1 O31 79.40(6) . . ?
N19 Ni1 N5 91.59(8) . 3_557 ?
N23 Ni1 N5 87.27(9) . 3_557 ?
O11 Ni1 N5 88.05(7) . 3_557 ?
O31 Ni1 N5 92.75(7) . 3_557 ?
N19 Ni1 N1 88.30(8) . . ?
N23 Ni1 N1 90.41(8) . . ?
O11 Ni1 N1 94.33(7) . . ?
O31 Ni1 N1 87.79(7) . . ?
N5 Ni1 N1 177.62(8) 3_557 . ?
N19 Ni1 Zn2 130.30(6) . . ?
N23 Ni1 Zn2 129.96(6) . . ?
O11 Ni1 Zn2 39.64(4) . . ?
O31 Ni1 Zn2 39.96(4) . . ?
N5 Ni1 Zn2 87.35(6) 3_557 . ?
N1 Ni1 Zn2 94.54(6) . . ?
C12 O11 Zn2 131.68(14) . . ?
C12 O11 Ni1 129.50(14) . . ?
Zn2 O11 Ni1 98.62(6) . . ?
C30 O31 Zn2 126.36(14) . . ?
C30 O31 Ni1 125.24(14) . . ?
Zn2 O31 Ni1 97.50(6) . . ?
C18 N19 C20 117.1(2) . . ?
C18 N19 Ni1 124.68(17) . . ?
C20 N19 Ni1 117.96(16) . . ?
C24 N23 C22 117.6(2) . . ?
C24 N23 Ni1 122.24(18) . . ?
C22 N23 Ni1 119.70(17) . . ?
C2 N3 C4 119.9(2) . . ?
C14 C13 C12 120.9(2) . . ?
O11 C12 C13 120.0(2) . . ?
O11 C12 C17 121.2(2) . . ?
C13 C12 C17 118.8(2) . . ?
C16 C17 C12 118.2(2) . . ?
C16 C17 C18 116.7(2) . . ?
C12 C17 C18 124.7(2) . . ?
C2 N1 Ni1 149.6(2) . . ?
N1 C2 N3 174.2(3) . . ?
C26 C25 C30 117.4(3) . . ?
C26 C25 C24 117.3(2) . . ?
C30 C25 C24 125.3(2) . . ?
C13 C14 C15 120.8(2) . . ?
C15 C16 C17 122.1(2) . . ?
N19 C18 C17 128.7(2) . . ?
C28 C29 C30 122.0(3) . . ?
C29 C28 C27 119.8(3) . . ?
C16 C15 C14 119.1(2) . . ?
O31 C30 C29 119.9(2) . . ?
O31 C30 C25 121.7(2) . . ?
C29 C30 C25 118.4(2) . . ?
C27 C26 C25 123.1(3) . . ?
N19 C20 C21 113.7(2) . . ?
C20 C21 C22 117.0(3) . . ?
C26 C27 C28 118.8(3) . . ?
N23 C22 C21 114.0(2) . . ?
N23 C24 C25 128.1(2) . . ?
N5 C4 N3 174.7(3) . . ?
C4 N5 Ni1 178.8(2) . 3_457 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047

_database_code_depnum_ccdc_archive 'CCDC 1022781'
