# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 885327'
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H35.50 N6 Ni O6.25'
_chemical_formula_weight         686.89

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   C2/c

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

_cell_length_a                   31.956(11)
_cell_length_b                   13.755(4)
_cell_length_c                   16.234(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.944(3)
_cell_angle_gamma                90.00
_cell_volume                     6245(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10905
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      28.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2876
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_T_max  0.8761
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31862
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.93
_reflns_number_total             7436
_reflns_number_gt                6251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0693P)^2^+0.6282P] 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         7436
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
C1 C 0.17404(7) 0.64873(14) 0.30129(14) 0.0197(4) Uani 1 1 d . . .
C2 C 0.13199(7) 0.58133(15) 0.27495(16) 0.0262(5) Uani 1 1 d . . .
H2A H 0.1332 0.5547 0.3327 0.031 Uiso 1 1 calc R . .
H2B H 0.1337 0.5263 0.2374 0.031 Uiso 1 1 calc R . .
C3 C 0.08502(8) 0.63682(16) 0.21774(18) 0.0312(5) Uani 1 1 d . . .
H3A H 0.0806 0.6826 0.2600 0.037 Uiso 1 1 calc R . .
H3B H 0.0874 0.6757 0.1689 0.037 Uiso 1 1 calc R . .
C4 C 0.04143(7) 0.57169(15) 0.17054(16) 0.0246(5) Uani 1 1 d . . .
H4A H 0.0396 0.5312 0.2191 0.030 Uiso 1 1 calc R . .
H4B H 0.0452 0.5275 0.1265 0.030 Uiso 1 1 calc R . .
C5 C -0.00506(7) 0.62782(16) 0.11682(16) 0.0267(5) Uani 1 1 d . . .
H5A H -0.0083 0.6735 0.1605 0.032 Uiso 1 1 calc R . .
H5B H -0.0035 0.6669 0.0671 0.032 Uiso 1 1 calc R . .
C6 C -0.04898(7) 0.56334(15) 0.07174(15) 0.0248(5) Uani 1 1 d . . .
H6A H -0.0495 0.5223 0.1213 0.030 Uiso 1 1 calc R . .
H6B H -0.0460 0.5194 0.0265 0.030 Uiso 1 1 calc R . .
C7 C -0.09642(7) 0.61695(15) 0.02044(14) 0.0219(4) Uani 1 1 d . . .
C8 C 0.27183(7) 0.53683(15) 0.41181(15) 0.0242(5) Uani 1 1 d . . .
H8 H 0.2449 0.5082 0.3600 0.029 Uiso 1 1 calc R . .
C9 C 0.30416(7) 0.48854(15) 0.49093(15) 0.0244(5) Uani 1 1 d . . .
H9 H 0.3036 0.4216 0.5048 0.029 Uiso 1 1 calc R . .
C10 C 0.32424(7) 0.64204(15) 0.49996(14) 0.0189(4) Uani 1 1 d . . .
H10 H 0.3416 0.7009 0.5233 0.023 Uiso 1 1 calc R . .
C11 C 0.37942(7) 0.53969(14) 0.63408(13) 0.0185(4) Uani 1 1 d . . .
C12 C 0.39995(7) 0.61712(15) 0.69567(14) 0.0212(4) Uani 1 1 d . . .
H12 H 0.3852 0.6793 0.6805 0.025 Uiso 1 1 calc R . .
C13 C 0.44198(7) 0.60358(15) 0.77914(14) 0.0210(4) Uani 1 1 d . . .
H13 H 0.4562 0.6574 0.8200 0.025 Uiso 1 1 calc R . .
C14 C 0.46405(7) 0.51207(14) 0.80489(14) 0.0177(4) Uani 1 1 d . . .
C15 C 0.44208(7) 0.43560(14) 0.74206(14) 0.0196(4) Uani 1 1 d . . .
H15 H 0.4561 0.3728 0.7578 0.023 Uiso 1 1 calc R . .
C16 C 0.40036(7) 0.44847(14) 0.65721(14) 0.0199(4) Uani 1 1 d . . .
H16 H 0.3863 0.3952 0.6154 0.024 Uiso 1 1 calc R . .
C17 C 0.50928(7) 0.49823(14) 0.89503(13) 0.0178(4) Uani 1 1 d . . .
C18 C 0.52160(7) 0.40530(15) 0.93554(14) 0.0203(4) Uani 1 1 d . . .
H18 H 0.5003 0.3526 0.9058 0.024 Uiso 1 1 calc R . .
C19 C 0.06392(7) 0.88841(14) 0.01759(14) 0.0201(4) Uani 1 1 d . . .
H19 H 0.0716 0.8247 0.0432 0.024 Uiso 1 1 calc R . .
C20 C 0.09519(7) 0.96508(14) 0.06243(13) 0.0179(4) Uani 1 1 d . . .
C21 C 0.08318(7) 1.05823(14) 0.02504(14) 0.0187(4) Uani 1 1 d . . .
H21 H 0.1039 1.1112 0.0564 0.022 Uiso 1 1 calc R . .
C22 C 0.54090(7) 0.57387(14) 0.94187(14) 0.0185(4) Uani 1 1 d . . .
H22 H 0.5334 0.6377 0.9164 0.022 Uiso 1 1 calc R . .
C23 C 0.16628(7) 1.01378(15) 0.21630(14) 0.0226(4) Uani 1 1 d . . .
H23 H 0.1601 1.0813 0.2164 0.027 Uiso 1 1 calc R . .
C24 C 0.20368(7) 0.96356(15) 0.28429(14) 0.0219(4) Uani 1 1 d . . .
H24 H 0.2284 0.9907 0.3407 0.026 Uiso 1 1 calc R . .
C25 C 0.16118(7) 0.85991(14) 0.17604(14) 0.0182(4) Uani 1 1 d . . .
H25 H 0.1500 0.8013 0.1412 0.022 Uiso 1 1 calc R . .
C26 C 0.26377(8) 0.74389(16) 0.16862(16) 0.0308(6) Uani 1 1 d . . .
H26 H 0.2319 0.7241 0.1273 0.037 Uiso 1 1 calc R . .
C27 C 0.29825(8) 0.75783(18) 0.14348(17) 0.0345(6) Uani 1 1 d . . .
H27 H 0.2951 0.7497 0.0826 0.041 Uiso 1 1 calc R . .
C28 C 0.32701(7) 0.78732(15) 0.29422(14) 0.0216(4) Uani 1 1 d . . .
H28 H 0.3486 0.8038 0.3578 0.026 Uiso 1 1 calc R . .
C29 C 0.38503(7) 0.80399(14) 0.23295(14) 0.0194(4) Uani 1 1 d . . .
C30 C 0.38928(7) 0.81419(14) 0.15244(14) 0.0215(4) Uani 1 1 d . . .
H30 H 0.3614 0.8150 0.0924 0.026 Uiso 1 1 calc R . .
C31 C 0.43411(7) 0.82332(15) 0.15923(14) 0.0214(4) Uani 1 1 d . . .
H31 H 0.4365 0.8284 0.1033 0.026 Uiso 1 1 calc R . .
C32 C 0.47580(7) 0.82517(13) 0.24652(14) 0.0184(4) Uani 1 1 d . . .
C33 C 0.47007(7) 0.82060(14) 0.32713(14) 0.0202(4) Uani 1 1 d . . .
H33 H 0.4975 0.8257 0.3875 0.024 Uiso 1 1 calc R . .
C34 C 0.42544(7) 0.80890(14) 0.32121(14) 0.0205(4) Uani 1 1 d . . .
H34 H 0.4226 0.8043 0.3767 0.025 Uiso 1 1 calc R . .
N1 N 0.28458(6) 0.63439(12) 0.41926(11) 0.0181(3) Uani 1 1 d . . .
N2 N 0.33741(6) 0.55563(12) 0.54587(12) 0.0188(4) Uani 1 1 d . . .
N3 N 0.13910(6) 0.94748(11) 0.14714(11) 0.0179(3) Uani 1 1 d . . .
N4 N 0.20012(6) 0.86679(12) 0.25861(11) 0.0183(3) Uani 1 1 d . . .
N5 N 0.28223(6) 0.76293(12) 0.26312(13) 0.0204(4) Uani 1 1 d . . .
N6 N 0.33865(6) 0.78608(13) 0.22422(12) 0.0210(4) Uani 1 1 d . . .
Ni1 Ni 0.244830(8) 0.752228(17) 0.336256(17) 0.01575(9) Uani 1 1 d . . .
O1 O 0.19293(5) 0.65281(10) 0.24797(9) 0.0193(3) Uani 1 1 d . . .
O2 O 0.18989(5) 0.70227(10) 0.37353(10) 0.0204(3) Uani 1 1 d . . .
O3 O -0.13396(5) 0.56353(10) -0.01544(11) 0.0286(4) Uani 1 1 d . . .
O4 O -0.09678(5) 0.70652(11) 0.01436(11) 0.0292(4) Uani 1 1 d . . .
O5 O 0.28457(5) 0.84915(10) 0.44247(9) 0.0203(3) Uani 1 1 d . . .
H5C H 0.2879 0.8346 0.4965 0.030 Uiso 1 1 d R . .
H5D H 0.3092 0.8791 0.4460 0.030 Uiso 1 1 d R . .
O6 O 0.14165(7) 0.63194(12) 0.05602(12) 0.0537(6) Uani 1 1 d . . .
H6C H 0.1593 0.6371 0.1157 0.081 Uiso 1 1 d R . .
H6D H 0.1356 0.5737 0.0351 0.081 Uiso 1 1 d R . .
O7 O 0.2909(4) 0.9220(8) -0.0008(8) 0.098(4) Uani 0.25 1 d P . .
H7A H 0.2804 0.8927 0.0309 0.147 Uiso 0.25 1 d PR . .
H7B H 0.3043 0.9733 0.0282 0.147 Uiso 0.25 1 d PR . .

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 0.0123(9) 0.0222(10) 0.0179(10) 0.0051(8) 0.0021(8) 0.0046(8)
C2 0.0178(10) 0.0239(11) 0.0318(12) 0.0045(9) 0.0079(9) -0.0009(9)
C3 0.0176(11) 0.0238(11) 0.0433(14) 0.0026(10) 0.0077(10) -0.0019(9)
C4 0.0177(10) 0.0237(11) 0.0277(11) 0.0000(9) 0.0073(9) -0.0025(9)
C5 0.0184(10) 0.0238(11) 0.0296(12) 0.0034(9) 0.0051(9) 0.0000(9)
C6 0.0185(10) 0.0239(11) 0.0270(11) 0.0007(9) 0.0070(9) 0.0004(9)
C7 0.0184(10) 0.0283(12) 0.0165(10) -0.0009(8) 0.0064(8) 0.0007(9)
C8 0.0167(10) 0.0241(11) 0.0213(10) 0.0009(8) 0.0009(9) 0.0003(8)
C9 0.0154(10) 0.0163(10) 0.0322(12) 0.0065(9) 0.0041(9) 0.0007(8)
C10 0.0139(9) 0.0218(10) 0.0164(10) 0.0039(8) 0.0038(8) 0.0023(8)
C11 0.0115(9) 0.0244(11) 0.0145(9) 0.0029(8) 0.0023(8) 0.0014(8)
C12 0.0197(10) 0.0201(10) 0.0179(10) 0.0020(8) 0.0045(8) 0.0045(8)
C13 0.0192(10) 0.0199(10) 0.0183(10) 0.0002(8) 0.0046(8) 0.0021(8)
C14 0.0145(9) 0.0210(10) 0.0145(9) 0.0042(7) 0.0045(8) 0.0035(8)
C15 0.0174(10) 0.0185(10) 0.0177(10) 0.0040(8) 0.0044(8) 0.0028(8)
C16 0.0176(10) 0.0199(10) 0.0168(10) 0.0008(8) 0.0040(8) 0.0003(8)
C17 0.0152(9) 0.0211(10) 0.0147(9) 0.0038(7) 0.0053(8) 0.0044(8)
C18 0.0180(10) 0.0196(10) 0.0172(9) 0.0004(8) 0.0037(8) 0.0001(8)
C19 0.0176(10) 0.0194(10) 0.0167(10) 0.0050(8) 0.0032(8) 0.0012(8)
C20 0.0141(9) 0.0232(10) 0.0135(9) 0.0032(8) 0.0044(8) 0.0032(8)
C21 0.0170(9) 0.0196(10) 0.0174(9) 0.0001(8) 0.0066(8) -0.0001(8)
C22 0.0173(10) 0.0179(10) 0.0183(10) 0.0035(8) 0.0070(8) 0.0033(8)
C23 0.0204(10) 0.0194(10) 0.0200(10) 0.0008(8) 0.0034(9) -0.0005(8)
C24 0.0179(10) 0.0232(11) 0.0174(10) -0.0001(8) 0.0029(8) -0.0011(8)
C25 0.0146(9) 0.0204(10) 0.0155(9) 0.0031(8) 0.0040(8) 0.0019(8)
C26 0.0174(11) 0.0533(17) 0.0195(12) -0.0033(10) 0.0071(9) -0.0041(10)
C27 0.0182(11) 0.0647(18) 0.0183(11) -0.0073(10) 0.0069(9) -0.0020(11)
C28 0.0181(10) 0.0283(11) 0.0177(10) -0.0007(8) 0.0081(8) 0.0008(9)
C29 0.0176(10) 0.0192(10) 0.0231(10) 0.0006(8) 0.0111(9) 0.0028(8)
C30 0.0193(10) 0.0250(11) 0.0189(10) 0.0022(8) 0.0082(9) 0.0007(8)
C31 0.0215(10) 0.0252(11) 0.0191(10) 0.0027(8) 0.0111(9) 0.0016(8)
C32 0.0195(10) 0.0137(9) 0.0225(10) 0.0015(8) 0.0106(9) 0.0010(8)
C33 0.0205(10) 0.0189(10) 0.0200(10) 0.0002(8) 0.0089(9) 0.0014(8)
C34 0.0193(10) 0.0235(11) 0.0191(10) -0.0009(8) 0.0095(9) 0.0016(8)
N1 0.0114(8) 0.0229(9) 0.0147(8) 0.0033(7) 0.0022(7) 0.0015(7)
N2 0.0143(8) 0.0219(9) 0.0154(8) 0.0023(7) 0.0035(7) 0.0029(7)
N3 0.0148(8) 0.0197(8) 0.0147(8) 0.0027(6) 0.0035(7) 0.0008(7)
N4 0.0127(8) 0.0229(9) 0.0151(8) 0.0034(7) 0.0034(7) 0.0018(7)
N5 0.0149(8) 0.0280(10) 0.0183(9) 0.0025(7) 0.0080(7) 0.0019(7)
N6 0.0158(8) 0.0289(9) 0.0180(9) 0.0001(7) 0.0079(7) 0.0004(7)
Ni1 0.01020(14) 0.02190(17) 0.01180(14) 0.00197(9) 0.00267(11) 0.00145(9)
O1 0.0152(7) 0.0248(8) 0.0133(7) 0.0007(6) 0.0033(6) -0.0004(6)
O2 0.0178(7) 0.0245(8) 0.0172(7) 0.0016(6) 0.0072(6) 0.0010(6)
O3 0.0156(7) 0.0304(8) 0.0308(9) -0.0029(7) 0.0040(7) -0.0007(6)
O4 0.0219(8) 0.0254(8) 0.0324(9) 0.0024(7) 0.0070(7) 0.0020(7)
O5 0.0155(7) 0.0276(8) 0.0133(7) 0.0022(6) 0.0034(6) -0.0022(6)
O6 0.0846(16) 0.0317(10) 0.0173(9) -0.0018(7) 0.0029(9) -0.0036(10)
O7 0.082(8) 0.098(8) 0.115(10) 0.047(7) 0.047(8) 0.023(7)

_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 O2 1.265(2) . ?
C1 O1 1.274(2) . ?
C1 C2 1.514(3) . ?
C2 C3 1.533(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.516(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O4 1.235(2) . ?
C7 O3 1.282(2) . ?
C8 C9 1.369(3) . ?
C8 N1 1.391(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.363(3) . ?
C9 H9 0.9500 . ?
C10 N1 1.314(2) . ?
C10 N2 1.357(2) . ?
C10 H10 0.9500 . ?
C11 C16 1.386(3) . ?
C11 C12 1.389(3) . ?
C11 N2 1.428(2) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(3) . ?
C14 C17 1.490(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.392(3) . ?
C17 C18 1.404(3) . ?
C18 C19 1.383(3) 3_546 ?
C18 H18 0.9500 . ?
C19 C18 1.383(3) 3_454 ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 N3 1.432(2) . ?
C21 C22 1.389(3) 3_454 ?
C21 H21 0.9500 . ?
C22 C21 1.389(3) 3_546 ?
C22 H22 0.9500 . ?
C23 C24 1.359(3) . ?
C23 N3 1.379(3) . ?
C23 H23 0.9500 . ?
C24 N4 1.383(3) . ?
C24 H24 0.9500 . ?
C25 N4 1.319(2) . ?
C25 N3 1.360(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(3) . ?
C26 N5 1.376(3) . ?
C26 H26 0.9500 . ?
C27 N6 1.378(3) . ?
C27 H27 0.9500 . ?
C28 N5 1.310(3) . ?
C28 N6 1.356(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 C34 1.391(3) . ?
C29 N6 1.440(2) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(3) . ?
C32 C32 1.495(4) 2_655 ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N1 Ni1 2.0976(17) . ?
N4 Ni1 2.0905(17) . ?
N5 Ni1 2.0575(18) . ?
Ni1 O5 2.0600(14) . ?
Ni1 O1 2.0915(14) . ?
Ni1 O2 2.2247(15) . ?
O5 H5C 0.8540 . ?
O5 H5D 0.8650 . ?
O6 H6C 0.8562 . ?
O6 H6D 0.8546 . ?
O7 H7A 0.8400 . ?
O7 H7B 0.8400 . ?

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
O2 C1 O1 119.72(18) . . ?
O2 C1 C2 121.39(18) . . ?
O1 C1 C2 118.87(18) . . ?
C1 C2 C3 109.95(17) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 113.77(18) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 113.20(18) . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 113.54(17) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C7 115.17(17) . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O4 C7 O3 124.40(19) . . ?
O4 C7 C6 119.70(18) . . ?
O3 C7 C6 115.89(18) . . ?
C9 C8 N1 109.29(18) . . ?
C9 C8 H8 125.4 . . ?
N1 C8 H8 125.4 . . ?
N2 C9 C8 106.30(17) . . ?
N2 C9 H9 126.8 . . ?
C8 C9 H9 126.8 . . ?
N1 C10 N2 111.76(18) . . ?
N1 C10 H10 124.1 . . ?
N2 C10 H10 124.1 . . ?
C16 C11 C12 120.09(18) . . ?
C16 C11 N2 120.47(18) . . ?
C12 C11 N2 119.42(17) . . ?
C13 C12 C11 119.89(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.48(19) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 117.11(18) . . ?
C15 C14 C17 121.83(17) . . ?
C13 C14 C17 121.05(18) . . ?
C16 C15 C14 122.07(18) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C11 C16 C15 119.35(19) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C22 C17 C18 117.37(18) . . ?
C22 C17 C14 122.94(17) . . ?
C18 C17 C14 119.69(18) . . ?
C19 C18 C17 121.72(19) 3_546 . ?
C19 C18 H18 119.1 3_546 . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 119.76(18) 3_454 . ?
C18 C19 H19 120.1 3_454 . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.57(18) . . ?
C21 C20 N3 120.68(18) . . ?
C19 C20 N3 119.74(17) . . ?
C22 C21 C20 120.03(19) 3_454 . ?
C22 C21 H21 120.0 3_454 . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.51(18) 3_546 . ?
C21 C22 H22 119.2 3_546 . ?
C17 C22 H22 119.2 . . ?
C24 C23 N3 106.56(17) . . ?
C24 C23 H23 126.7 . . ?
N3 C23 H23 126.7 . . ?
C23 C24 N4 109.43(18) . . ?
C23 C24 H24 125.3 . . ?
N4 C24 H24 125.3 . . ?
N4 C25 N3 111.34(18) . . ?
N4 C25 H25 124.3 . . ?
N3 C25 H25 124.3 . . ?
C27 C26 N5 109.6(2) . . ?
C27 C26 H26 125.2 . . ?
N5 C26 H26 125.2 . . ?
C26 C27 N6 106.0(2) . . ?
C26 C27 H27 127.0 . . ?
N6 C27 H27 127.0 . . ?
N5 C28 N6 111.43(18) . . ?
N5 C28 H28 124.3 . . ?
N6 C28 H28 124.3 . . ?
C30 C29 C34 120.07(18) . . ?
C30 C29 N6 119.39(18) . . ?
C34 C29 N6 120.52(18) . . ?
C29 C30 C31 120.19(19) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 121.50(19) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 116.89(18) . . ?
C31 C32 C32 121.3(2) . 2_655 ?
C33 C32 C32 121.7(2) . 2_655 ?
C34 C33 C32 122.07(19) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C29 C34 C33 119.10(19) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C10 N1 C8 105.34(17) . . ?
C10 N1 Ni1 124.80(14) . . ?
C8 N1 Ni1 128.97(13) . . ?
C10 N2 C9 107.29(17) . . ?
C10 N2 C11 125.19(17) . . ?
C9 N2 C11 127.50(17) . . ?
C25 N3 C23 106.72(16) . . ?
C25 N3 C20 125.78(17) . . ?
C23 N3 C20 127.47(16) . . ?
C25 N4 C24 105.96(16) . . ?
C25 N4 Ni1 126.30(14) . . ?
C24 N4 Ni1 127.68(13) . . ?
C28 N5 C26 106.09(18) . . ?
C28 N5 Ni1 128.84(15) . . ?
C26 N5 Ni1 125.06(15) . . ?
C28 N6 C27 106.84(18) . . ?
C28 N6 C29 127.02(18) . . ?
C27 N6 C29 126.01(18) . . ?
N5 Ni1 O5 98.15(7) . . ?
N5 Ni1 N4 90.95(7) . . ?
O5 Ni1 N4 88.94(6) . . ?
N5 Ni1 O1 98.10(7) . . ?
O5 Ni1 O1 163.72(5) . . ?
N4 Ni1 O1 89.75(6) . . ?
N5 Ni1 N1 94.91(7) . . ?
O5 Ni1 N1 91.49(6) . . ?
N4 Ni1 N1 174.00(6) . . ?
O1 Ni1 N1 88.16(6) . . ?
N5 Ni1 O2 159.13(6) . . ?
O5 Ni1 O2 102.72(6) . . ?
N4 Ni1 O2 89.87(6) . . ?
O1 Ni1 O2 61.05(6) . . ?
N1 Ni1 O2 84.20(6) . . ?
C1 O1 Ni1 92.44(12) . . ?
C1 O2 Ni1 86.69(12) . . ?
Ni1 O5 H5C 115.3 . . ?
Ni1 O5 H5D 122.4 . . ?
H5C O5 H5D 112.7 . . ?
H6C O6 H6D 115.1 . . ?
H7A O7 H7B 107.7 . . ?

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 C1 C2 C3 85.0(2) . . . . ?
O1 C1 C2 C3 -93.4(2) . . . . ?
C1 C2 C3 C4 167.62(19) . . . . ?
C2 C3 C4 C5 178.04(19) . . . . ?
C3 C4 C5 C6 -178.3(2) . . . . ?
C4 C5 C6 C7 177.75(18) . . . . ?
C5 C6 C7 O4 3.3(3) . . . . ?
C5 C6 C7 O3 -177.84(18) . . . . ?
N1 C8 C9 N2 -1.5(2) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
N2 C11 C12 C13 -176.73(18) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C12 C13 C14 C17 -179.92(18) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C17 C14 C15 C16 -178.87(18) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
N2 C11 C16 C15 177.88(17) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C15 C14 C17 C22 156.00(19) . . . . ?
C13 C14 C17 C22 -23.2(3) . . . . ?
C15 C14 C17 C18 -23.4(3) . . . . ?
C13 C14 C17 C18 157.37(19) . . . . ?
C22 C17 C18 C19 -1.4(3) . . . 3_546 ?
C14 C17 C18 C19 177.99(18) . . . 3_546 ?
C18 C19 C20 C21 1.0(3) 3_454 . . . ?
C18 C19 C20 N3 -179.71(17) 3_454 . . . ?
C19 C20 C21 C22 -2.0(3) . . . 3_454 ?
N3 C20 C21 C22 178.77(17) . . . 3_454 ?
C18 C17 C22 C21 0.5(3) . . . 3_546 ?
C14 C17 C22 C21 -178.94(17) . . . 3_546 ?
N3 C23 C24 N4 -0.2(2) . . . . ?
N5 C26 C27 N6 -0.1(3) . . . . ?
C34 C29 C30 C31 4.0(3) . . . . ?
N6 C29 C30 C31 -174.58(18) . . . . ?
C29 C30 C31 C32 -1.8(3) . . . . ?
C30 C31 C32 C33 -2.0(3) . . . . ?
C30 C31 C32 C32 173.92(14) . . . 2_655 ?
C31 C32 C33 C34 3.8(3) . . . . ?
C32 C32 C33 C34 -172.18(13) 2_655 . . . ?
C30 C29 C34 C33 -2.3(3) . . . . ?
N6 C29 C34 C33 176.26(17) . . . . ?
C32 C33 C34 C29 -1.7(3) . . . . ?
N2 C10 N1 C8 -1.1(2) . . . . ?
N2 C10 N1 Ni1 168.94(12) . . . . ?
C9 C8 N1 C10 1.6(2) . . . . ?
C9 C8 N1 Ni1 -167.85(14) . . . . ?
N1 C10 N2 C9 0.2(2) . . . . ?
N1 C10 N2 C11 178.40(17) . . . . ?
C8 C9 N2 C10 0.8(2) . . . . ?
C8 C9 N2 C11 -177.33(18) . . . . ?
C16 C11 N2 C10 -153.52(19) . . . . ?
C12 C11 N2 C10 24.8(3) . . . . ?
C16 C11 N2 C9 24.3(3) . . . . ?
C12 C11 N2 C9 -157.4(2) . . . . ?
N4 C25 N3 C23 0.3(2) . . . . ?
N4 C25 N3 C20 -177.74(17) . . . . ?
C24 C23 N3 C25 -0.1(2) . . . . ?
C24 C23 N3 C20 177.92(18) . . . . ?
C21 C20 N3 C25 -160.22(18) . . . . ?
C19 C20 N3 C25 20.5(3) . . . . ?
C21 C20 N3 C23 22.1(3) . . . . ?
C19 C20 N3 C23 -157.12(19) . . . . ?
N3 C25 N4 C24 -0.4(2) . . . . ?
N3 C25 N4 Ni1 176.91(12) . . . . ?
C23 C24 N4 C25 0.3(2) . . . . ?
C23 C24 N4 Ni1 -176.91(14) . . . . ?
N6 C28 N5 C26 0.6(2) . . . . ?
N6 C28 N5 Ni1 -179.98(13) . . . . ?
C27 C26 N5 C28 -0.3(3) . . . . ?
C27 C26 N5 Ni1 -179.77(15) . . . . ?
N5 C28 N6 C27 -0.6(2) . . . . ?
N5 C28 N6 C29 -176.67(18) . . . . ?
C26 C27 N6 C28 0.4(3) . . . . ?
C26 C27 N6 C29 176.48(19) . . . . ?
C30 C29 N6 C28 -170.4(2) . . . . ?
C34 C29 N6 C28 11.0(3) . . . . ?
C30 C29 N6 C27 14.3(3) . . . . ?
C34 C29 N6 C27 -164.3(2) . . . . ?
C28 N5 Ni1 O5 25.96(18) . . . . ?
C26 N5 Ni1 O5 -154.73(17) . . . . ?
C28 N5 Ni1 N4 115.03(18) . . . . ?
C26 N5 Ni1 N4 -65.66(17) . . . . ?
C28 N5 Ni1 O1 -155.09(18) . . . . ?
C26 N5 Ni1 O1 24.22(18) . . . . ?
C28 N5 Ni1 N1 -66.25(18) . . . . ?
C26 N5 Ni1 N1 113.06(17) . . . . ?
C28 N5 Ni1 O2 -152.85(17) . . . . ?
C26 N5 Ni1 O2 26.5(3) . . . . ?
C25 N4 Ni1 N5 85.35(17) . . . . ?
C24 N4 Ni1 N5 -97.92(17) . . . . ?
C25 N4 Ni1 O5 -176.52(16) . . . . ?
C24 N4 Ni1 O5 0.21(16) . . . . ?
C25 N4 Ni1 O1 -12.74(16) . . . . ?
C24 N4 Ni1 O1 163.99(16) . . . . ?
C25 N4 Ni1 O2 -73.79(16) . . . . ?
C24 N4 Ni1 O2 102.94(16) . . . . ?
C10 N1 Ni1 N5 88.01(16) . . . . ?
C8 N1 Ni1 N5 -104.40(18) . . . . ?
C10 N1 Ni1 O5 -10.30(16) . . . . ?
C8 N1 Ni1 O5 157.29(17) . . . . ?
C10 N1 Ni1 O1 -174.02(16) . . . . ?
C8 N1 Ni1 O1 -6.43(17) . . . . ?
C10 N1 Ni1 O2 -112.94(16) . . . . ?
C8 N1 Ni1 O2 54.65(17) . . . . ?
O2 C1 O1 Ni1 3.35(18) . . . . ?
C2 C1 O1 Ni1 -178.27(15) . . . . ?
N5 Ni1 O1 C1 177.20(11) . . . . ?
O5 Ni1 O1 C1 -6.5(2) . . . . ?
N4 Ni1 O1 C1 -91.88(11) . . . . ?
N1 Ni1 O1 C1 82.50(12) . . . . ?
O2 Ni1 O1 C1 -1.89(10) . . . . ?
O1 C1 O2 Ni1 -3.15(17) . . . . ?
C2 C1 O2 Ni1 178.52(17) . . . . ?
N5 Ni1 O2 C1 -0.6(2) . . . . ?
O5 Ni1 O2 C1 -179.42(11) . . . . ?
N4 Ni1 O2 C1 91.69(12) . . . . ?
O1 Ni1 O2 C1 1.90(10) . . . . ?
N1 Ni1 O2 C1 -89.21(12) . . . . ?

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
O7 H7B O3 0.84 2.70 3.187(10) 118.4 3
O6 H6D O3 0.85 1.91 2.751(2) 167.1 5_565
O6 H6C O1 0.86 1.89 2.745(2) 174.3 .
O5 H5D O3 0.87 1.79 2.639(2) 165.5 8_566
O5 H5C O2 0.85 1.94 2.780(2) 167.4 7_566

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.93
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.066