# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Joseph Fox'
_publ_contact_author_address     
;
Department of Chemistry and Biochem
Newark
Delaware
United States
DE 19803
;

_publ_contact_author_email       jmfox@udel.edu
loop_
_publ_author_name
J.Fox
'Zhenzhen Dong.'
G.Yap
'Shi Bai.'
# Attachment '- joef065_topublish.cif'

data_joef065
_database_code_depnum_ccdc_archive 'CCDC 799004'
#TrackingRef '- joef065_topublish.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H82 N6 Ni O12'
_chemical_formula_weight         1450.29
_chemical_absolute_configuration rmad

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           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.527(3)
_cell_length_b                   16.527(3)
_cell_length_c                   27.868(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7612(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1021
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.95

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
Data collection is performed with four batch runs at
\f = 0.00 \% (600 frames), at \f = 90.00 \%
(600 frames), at \f = 180 \% (600 frames) and
at \f = 270 \% (600 frames).
Frame width = 0.30 \& in \w. Data is
merged, corrected for decay, and treated with
multi-scan absorption corrections.
;

_diffrn_ambient_temperature      120(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 AXS APEX diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 836.6
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        1
_diffrn_reflns_number            82722
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.27
_reflns_number_total             9039
_reflns_number_gt                6933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'

_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^)+(0.1137P)^2^+16.6699P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         9039
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2354
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.81572(3) 0.81572(3) 0.0000 0.02866(19) Uani 1 2 d S . .
N1 N 0.8605(2) 0.8875(2) 0.04412(15) 0.0319(8) Uani 1 1 d . . .
N2 N 0.6720(2) 0.6225(2) 0.05818(14) 0.0305(8) Uani 1 1 d . . .
N3 N 0.7694(2) 0.5494(2) -0.01227(13) 0.0318(8) Uani 1 1 d . . .
O1 O 0.7552(2) 0.7582(2) 0.04531(11) 0.0304(6) Uani 1 1 d . . .
O2 O 0.6541(2) 0.5858(2) 0.13626(12) 0.0384(8) Uani 1 1 d . . .
O3 O 0.8269(2) 0.5527(2) 0.06244(11) 0.0374(8) Uani 1 1 d . . .
O4 O 0.8805(2) 0.5713(2) -0.08016(13) 0.0431(9) Uani 1 1 d . . .
O5 O 0.6913(2) 0.3234(2) -0.06489(13) 0.0421(8) Uani 1 1 d . . .
O6 O 0.7670(3) 0.4312(3) -0.08217(15) 0.0560(11) Uani 1 1 d . . .
C1 C 1.0275(3) 0.9287(3) 0.08200(19) 0.0390(11) Uani 1 1 d . . .
H1A H 1.0167 0.8722 0.0811 0.047 Uiso 1 1 calc R . .
C2 C 1.0912(4) 0.9581(4) 0.1102(2) 0.0473(13) Uani 1 1 d . . .
H2A H 1.1235 0.9219 0.1286 0.057 Uiso 1 1 calc R . .
C3 C 1.1067(4) 1.0409(4) 0.1111(2) 0.0499(14) Uani 1 1 d . . .
H3A H 1.1501 1.0612 0.1300 0.060 Uiso 1 1 calc R . .
C4 C 1.0600(3) 1.0931(4) 0.0850(2) 0.0449(13) Uani 1 1 d . . .
H4A H 1.0709 1.1495 0.0859 0.054 Uiso 1 1 calc R . .
C5 C 0.9965(3) 1.0638(3) 0.0571(2) 0.0413(12) Uani 1 1 d . . .
H5A H 0.9642 1.1004 0.0392 0.050 Uiso 1 1 calc R . .
C6 C 0.9801(3) 0.9812(3) 0.05537(18) 0.0361(10) Uani 1 1 d . . .
C7 C 0.9140(3) 0.9505(3) 0.02296(18) 0.0330(10) Uani 1 1 d . . .
H7A H 0.8795 0.9976 0.0135 0.040 Uiso 1 1 calc R . .
C8 C 0.8360(3) 0.8964(3) 0.08823(16) 0.0318(10) Uani 1 1 d . . .
H8A H 0.8547 0.9425 0.1053 0.038 Uiso 1 1 calc R . .
C9 C 0.7829(3) 0.8418(3) 0.11313(17) 0.0327(9) Uani 1 1 d . . .
C10 C 0.7667(3) 0.8596(3) 0.16108(17) 0.0374(10) Uani 1 1 d . . .
H10A H 0.7881 0.9078 0.1746 0.045 Uiso 1 1 calc R . .
C11 C 0.7207(3) 0.8094(4) 0.18932(19) 0.0421(11) Uani 1 1 d . . .
H11A H 0.7082 0.8236 0.2215 0.051 Uiso 1 1 calc R . .
C12 C 0.6930(3) 0.7376(3) 0.16969(17) 0.0366(10) Uani 1 1 d . . .
H12A H 0.6642 0.7010 0.1896 0.044 Uiso 1 1 calc R . .
C13 C 0.7058(3) 0.7170(3) 0.12159(16) 0.0314(9) Uani 1 1 d . . .
C14 C 0.7489(3) 0.7719(3) 0.09139(15) 0.0281(9) Uani 1 1 d . . .
C15 C 0.6759(3) 0.6370(3) 0.10592(16) 0.0308(9) Uani 1 1 d . . .
C16 C 0.6501(3) 0.5469(3) 0.03871(17) 0.0308(9) Uani 1 1 d . . .
C17 C 0.5789(3) 0.5095(3) 0.05475(18) 0.0341(10) Uani 1 1 d . . .
H17A H 0.5485 0.5334 0.0800 0.041 Uiso 1 1 calc R . .
C18 C 0.5529(3) 0.4383(3) 0.03408(18) 0.0376(10) Uani 1 1 d . . .
H18A H 0.5050 0.4128 0.0453 0.045 Uiso 1 1 calc R . .
C19 C 0.5967(3) 0.4042(3) -0.00306(19) 0.0375(10) Uani 1 1 d . . .
H19A H 0.5778 0.3559 -0.0177 0.045 Uiso 1 1 calc R . .
C20 C 0.6685(3) 0.4398(3) -0.01944(17) 0.0338(10) Uani 1 1 d . . .
C21 C 0.6963(3) 0.5114(3) 0.00244(18) 0.0315(9) Uani 1 1 d . . .
C22 C 0.8301(3) 0.5682(3) 0.01954(17) 0.0345(10) Uani 1 1 d . . .
C23 C 0.9016(3) 0.6142(3) -0.00069(19) 0.0340(9) Uani 1 1 d . . .
C24 C 0.9465(3) 0.6589(3) 0.03242(19) 0.0392(11) Uani 1 1 d . . .
H24A H 0.9318 0.6577 0.0654 0.047 Uiso 1 1 calc R . .
C25 C 1.0124(3) 0.7052(3) 0.0181(2) 0.0419(12) Uani 1 1 d . . .
H25A H 1.0419 0.7360 0.0409 0.050 Uiso 1 1 calc R . .
C26 C 1.0348(4) 0.7058(3) -0.0300(2) 0.0454(13) Uani 1 1 d . . .
H26A H 1.0801 0.7370 -0.0399 0.054 Uiso 1 1 calc R . .
C27 C 0.9921(3) 0.6619(3) -0.0630(2) 0.0409(12) Uani 1 1 d . . .
H27A H 1.0083 0.6624 -0.0958 0.049 Uiso 1 1 calc R . .
C28 C 0.9252(3) 0.6166(3) -0.04907(18) 0.0345(10) Uani 1 1 d . . .
C29 C 0.9112(4) 0.5550(4) -0.1269(2) 0.0517(14) Uani 1 1 d . . .
H29A H 0.8748 0.5175 -0.1435 0.078 Uiso 1 1 calc R . .
H29B H 0.9651 0.5307 -0.1243 0.078 Uiso 1 1 calc R . .
H29C H 0.9148 0.6057 -0.1451 0.078 Uiso 1 1 calc R . .
C30 C 0.7155(3) 0.4003(3) -0.05814(19) 0.0394(11) Uani 1 1 d . . .
C31 C 0.7327(4) 0.2774(4) -0.1012(2) 0.0486(13) Uani 1 1 d . . .
H31A H 0.7879 0.2633 -0.0902 0.058 Uiso 1 1 calc R . .
H31B H 0.7372 0.3095 -0.1311 0.058 Uiso 1 1 calc R . .
C32 C 0.6838(4) 0.2013(3) -0.1101(2) 0.0488(13) Uani 1 1 d . . .
H32A H 0.6319 0.2159 -0.1256 0.059 Uiso 1 1 calc R . .
H32B H 0.6714 0.1750 -0.0790 0.059 Uiso 1 1 calc R . .
C33 C 0.7294(4) 0.1419(4) -0.1421(2) 0.0532(15) Uani 1 1 d . . .
H33A H 0.7436 0.1694 -0.1725 0.064 Uiso 1 1 calc R . .
H33B H 0.7806 0.1267 -0.1259 0.064 Uiso 1 1 calc R . .
C34 C 0.6826(4) 0.0656(4) -0.1536(2) 0.0491(13) Uani 1 1 d . . .
H34A H 0.6353 0.0799 -0.1738 0.059 Uiso 1 1 calc R . .
H34B H 0.6620 0.0418 -0.1234 0.059 Uiso 1 1 calc R . .
C35 C 0.7329(4) 0.0029(4) -0.1796(3) 0.0604(17) Uani 1 1 d . . .
H35A H 0.7539 0.0271 -0.2097 0.072 Uiso 1 1 calc R . .
H35B H 0.7801 -0.0111 -0.1594 0.072 Uiso 1 1 calc R . .
C36 C 0.6886(5) -0.0733(4) -0.1919(3) 0.0695(19) Uani 1 1 d . . .
H36A H 0.7253 -0.1105 -0.2085 0.104 Uiso 1 1 calc R . .
H36B H 0.6427 -0.0605 -0.2128 0.104 Uiso 1 1 calc R . .
H36C H 0.6687 -0.0987 -0.1624 0.104 Uiso 1 1 calc R . .
C37 C 1.0315(6) 0.4306(6) 0.0110(3) 0.084(3) Uani 1 1 d . . .
H37A H 1.0215 0.4857 0.0187 0.101 Uiso 1 1 calc R . .
C38 C 0.9775(6) 0.3891(6) -0.0191(3) 0.084(3) Uani 1 1 d . . .
H38A H 0.9306 0.4158 -0.0308 0.101 Uiso 1 1 calc R . .
C39 C 0.9921(7) 0.3107(7) -0.0315(4) 0.097(3) Uani 1 1 d . . .
H39A H 0.9563 0.2830 -0.0526 0.116 Uiso 1 1 calc R . .
C40 C 1.0600(8) 0.2714(6) -0.0131(3) 0.098(3) Uani 1 1 d . . .
H40A H 1.0698 0.2163 -0.0208 0.118 Uiso 1 1 calc R . .
C41 C 1.1139(7) 0.3135(6) 0.0168(3) 0.092(3) Uani 1 1 d . . .
H41A H 1.1610 0.2869 0.0283 0.111 Uiso 1 1 calc R . .
C42 C 1.0995(6) 0.3925(5) 0.0296(3) 0.075(2) Uani 1 1 d . . .
C43 C 1.1570(8) 0.4381(8) 0.0628(4) 0.119(4) Uani 1 1 d . . .
H43A H 1.2129 0.4222 0.0557 0.178 Uiso 1 1 calc R . .
H43B H 1.1442 0.4250 0.0962 0.178 Uiso 1 1 calc R . .
H43C H 1.1508 0.4964 0.0576 0.178 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0289(2) 0.0289(2) 0.0282(4) -0.0008(2) 0.0008(2) -0.0020(3)
N1 0.0298(19) 0.0289(19) 0.037(2) -0.0008(16) 0.0018(16) -0.0001(15)
N2 0.035(2) 0.0275(18) 0.0289(18) -0.0016(14) 0.0019(16) -0.0025(15)
N3 0.034(2) 0.0323(19) 0.0287(19) 0.0004(15) -0.0008(15) -0.0050(16)
O1 0.0336(17) 0.0320(17) 0.0254(15) -0.0028(13) -0.0017(13) -0.0032(12)
O2 0.048(2) 0.0353(18) 0.0315(17) 0.0042(14) 0.0036(15) -0.0058(15)
O3 0.039(2) 0.0442(19) 0.0294(16) 0.0075(14) -0.0040(14) -0.0004(15)
O4 0.043(2) 0.050(2) 0.0360(19) -0.0043(17) 0.0086(16) -0.0070(17)
O5 0.052(2) 0.0308(17) 0.0434(18) -0.0033(15) 0.0010(16) 0.0003(16)
O6 0.065(3) 0.047(2) 0.056(2) -0.018(2) 0.023(2) -0.015(2)
C1 0.033(2) 0.042(3) 0.042(3) -0.004(2) -0.003(2) -0.006(2)
C2 0.040(3) 0.060(4) 0.042(3) -0.005(3) -0.008(2) -0.006(3)
C3 0.040(3) 0.061(4) 0.049(3) -0.010(3) -0.002(2) -0.016(3)
C4 0.046(3) 0.046(3) 0.044(3) -0.010(2) 0.003(2) -0.014(2)
C5 0.042(3) 0.037(3) 0.045(3) -0.009(2) 0.005(2) -0.007(2)
C6 0.031(2) 0.040(3) 0.038(2) 0.001(2) 0.006(2) -0.0046(18)
C7 0.032(2) 0.024(2) 0.043(3) -0.0029(19) 0.000(2) -0.0067(18)
C8 0.034(2) 0.032(2) 0.029(2) -0.0113(18) 0.0008(18) -0.0018(18)
C9 0.030(2) 0.032(2) 0.036(2) -0.0025(19) 0.0004(19) 0.0007(18)
C10 0.040(3) 0.040(3) 0.032(2) -0.005(2) 0.000(2) -0.005(2)
C11 0.048(3) 0.043(3) 0.035(2) -0.005(2) 0.001(2) -0.007(2)
C12 0.038(3) 0.042(3) 0.030(2) 0.0000(19) 0.008(2) -0.002(2)
C13 0.030(2) 0.033(2) 0.032(2) 0.0005(18) -0.0028(18) 0.0019(17)
C14 0.032(2) 0.036(2) 0.0169(18) 0.0014(16) 0.0047(16) -0.0022(18)
C15 0.028(2) 0.036(2) 0.028(2) 0.0016(17) 0.0029(18) -0.0015(18)
C16 0.034(2) 0.027(2) 0.031(2) 0.0034(18) -0.0043(18) -0.0052(18)
C17 0.034(2) 0.031(2) 0.037(2) 0.0010(19) -0.0013(19) 0.0004(19)
C18 0.037(3) 0.036(3) 0.040(2) 0.003(2) 0.000(2) -0.004(2)
C19 0.041(3) 0.031(2) 0.041(2) 0.000(2) -0.005(2) -0.0067(18)
C20 0.037(3) 0.032(2) 0.032(2) 0.0029(19) -0.0019(19) 0.0008(19)
C21 0.031(2) 0.031(2) 0.033(2) 0.0048(19) 0.0020(19) -0.0045(17)
C22 0.033(3) 0.039(3) 0.031(2) -0.0008(19) -0.0017(18) 0.0052(19)
C23 0.034(2) 0.029(2) 0.039(2) 0.001(2) 0.000(2) 0.0067(17)
C24 0.037(3) 0.046(3) 0.035(2) -0.001(2) -0.001(2) 0.000(2)
C25 0.031(2) 0.037(3) 0.057(3) 0.001(2) -0.004(2) 0.005(2)
C26 0.040(3) 0.042(3) 0.053(3) 0.005(2) 0.004(2) -0.003(2)
C27 0.040(3) 0.039(3) 0.044(3) 0.006(2) 0.006(2) 0.003(2)
C28 0.028(2) 0.038(3) 0.037(3) 0.003(2) 0.0021(19) 0.0036(19)
C29 0.059(4) 0.059(4) 0.037(3) -0.002(3) 0.007(3) -0.008(3)
C30 0.044(3) 0.032(3) 0.042(3) -0.006(2) -0.004(2) -0.001(2)
C31 0.057(4) 0.044(3) 0.045(3) -0.005(2) 0.001(3) 0.007(3)
C32 0.050(3) 0.045(3) 0.051(3) -0.005(2) 0.000(3) 0.004(3)
C33 0.050(3) 0.049(3) 0.061(4) -0.005(3) 0.001(3) 0.005(3)
C34 0.047(3) 0.047(3) 0.053(3) -0.001(2) -0.001(3) -0.001(3)
C35 0.053(4) 0.054(4) 0.074(4) -0.015(3) 0.006(3) 0.003(3)
C36 0.064(4) 0.056(4) 0.088(5) -0.014(4) 0.003(4) 0.002(4)
C37 0.094(6) 0.077(6) 0.081(6) 0.014(5) 0.028(5) 0.014(5)
C38 0.077(6) 0.090(6) 0.086(6) 0.023(5) 0.018(5) 0.012(5)
C39 0.117(8) 0.086(7) 0.087(6) 0.007(6) 0.012(6) -0.020(6)
C40 0.158(11) 0.069(5) 0.068(5) 0.002(4) 0.007(6) 0.010(6)
C41 0.121(8) 0.088(6) 0.068(5) 0.014(5) 0.018(5) 0.038(6)
C42 0.086(6) 0.077(5) 0.062(4) 0.006(4) 0.015(4) 0.013(4)
C43 0.140(10) 0.149(11) 0.068(6) -0.015(6) -0.004(6) -0.004(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.862(4) . ?
Ni1 N1 1.862(4) 7 ?
Ni1 O1 1.870(3) 7 ?
Ni1 O1 1.870(3) . ?
N1 C8 1.302(6) . ?
N1 C7 1.488(6) . ?
N2 C15 1.353(6) . ?
N2 C16 1.409(6) . ?
N3 C22 1.374(6) . ?
N3 C21 1.421(6) . ?
O1 C14 1.308(5) . ?
O2 C15 1.249(6) . ?
O3 C22 1.224(6) . ?
O4 C28 1.363(6) . ?
O4 C29 1.424(6) . ?
O5 C30 1.345(6) . ?
O5 C31 1.438(6) . ?
O6 C30 1.198(7) . ?
C1 C6 1.385(8) . ?
C1 C2 1.402(7) . ?
C2 C3 1.392(9) . ?
C3 C4 1.368(9) . ?
C4 C5 1.393(8) . ?
C5 C6 1.391(7) . ?
C6 C7 1.506(7) . ?
C7 C7 1.538(10) 7 ?
C8 C9 1.437(7) . ?
C9 C10 1.394(7) . ?
C9 C14 1.421(6) . ?
C10 C11 1.373(7) . ?
C11 C12 1.384(7) . ?
C12 C13 1.399(6) . ?
C13 C14 1.428(6) . ?
C13 C15 1.477(7) . ?
C16 C17 1.401(7) . ?
C16 C21 1.397(7) . ?
C17 C18 1.379(7) . ?
C18 C19 1.384(7) . ?
C19 C20 1.400(7) . ?
C20 C21 1.410(7) . ?
C20 C30 1.480(7) . ?
C22 C23 1.513(7) . ?
C23 C24 1.396(7) . ?
C23 C28 1.404(7) . ?
C24 C25 1.389(8) . ?
C25 C26 1.389(8) . ?
C26 C27 1.369(8) . ?
C27 C28 1.391(7) . ?
C31 C32 1.516(8) . ?
C32 C33 1.525(8) . ?
C33 C34 1.515(8) . ?
C34 C35 1.514(9) . ?
C35 C36 1.495(10) . ?
C37 C42 1.389(12) . ?
C37 C38 1.403(13) . ?
C38 C39 1.364(14) . ?
C39 C40 1.395(15) . ?
C40 C41 1.403(15) . ?
C41 C42 1.374(13) . ?
C42 C43 1.524(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1 85.9(2) . 7 ?
N1 Ni1 O1 171.31(16) . 7 ?
N1 Ni1 O1 95.21(15) 7 7 ?
N1 Ni1 O1 95.20(15) . . ?
N1 Ni1 O1 171.31(17) 7 . ?
O1 Ni1 O1 84.96(18) 7 . ?
C8 N1 C7 118.7(4) . . ?
C8 N1 Ni1 124.8(3) . . ?
C7 N1 Ni1 114.9(3) . . ?
C15 N2 C16 123.2(4) . . ?
C22 N3 C21 122.3(4) . . ?
C14 O1 Ni1 128.1(3) . . ?
C28 O4 C29 119.5(4) . . ?
C30 O5 C31 117.1(5) . . ?
C6 C1 C2 120.5(5) . . ?
C1 C2 C3 119.3(6) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C5 120.1(5) . . ?
C4 C5 C6 120.6(6) . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C7 119.6(5) . . ?
C1 C6 C7 121.3(5) . . ?
N1 C7 C6 115.4(4) . . ?
N1 C7 C7 106.8(3) . 7 ?
C6 C7 C7 110.3(4) . 7 ?
N1 C8 C9 125.1(4) . . ?
C10 C9 C14 120.3(4) . . ?
C10 C9 C8 116.6(4) . . ?
C14 C9 C8 123.1(4) . . ?
C11 C10 C9 121.9(5) . . ?
C10 C11 C12 118.3(5) . . ?
C11 C12 C13 122.5(5) . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 C15 116.8(4) . . ?
C14 C13 C15 124.2(4) . . ?
O1 C14 C9 121.9(4) . . ?
O1 C14 C13 120.5(4) . . ?
C9 C14 C13 117.6(4) . . ?
O2 C15 N2 122.1(4) . . ?
O2 C15 C13 120.2(4) . . ?
N2 C15 C13 117.7(4) . . ?
C17 C16 C21 120.3(4) . . ?
C17 C16 N2 118.9(4) . . ?
C21 C16 N2 120.7(4) . . ?
C18 C17 C16 120.3(5) . . ?
C17 C18 C19 119.7(5) . . ?
C18 C19 C20 121.1(5) . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 C30 119.8(5) . . ?
C21 C20 C30 121.0(4) . . ?
C16 C21 C20 119.2(4) . . ?
C16 C21 N3 119.2(4) . . ?
C20 C21 N3 121.6(4) . . ?
O3 C22 N3 123.4(5) . . ?
O3 C22 C23 120.2(4) . . ?
N3 C22 C23 116.3(4) . . ?
C24 C23 C28 118.1(5) . . ?
C24 C23 C22 115.8(5) . . ?
C28 C23 C22 126.1(5) . . ?
C25 C24 C23 121.2(5) . . ?
C24 C25 C26 119.4(5) . . ?
C27 C26 C25 120.5(5) . . ?
C26 C27 C28 120.4(5) . . ?
O4 C28 C27 123.3(5) . . ?
O4 C28 C23 116.4(4) . . ?
C27 C28 C23 120.4(5) . . ?
O6 C30 O5 122.4(5) . . ?
O6 C30 C20 126.3(5) . . ?
O5 C30 C20 111.3(5) . . ?
O5 C31 C32 107.5(5) . . ?
C31 C32 C33 111.5(5) . . ?
C34 C33 C32 114.0(5) . . ?
C33 C34 C35 113.0(5) . . ?
C36 C35 C34 114.6(6) . . ?
C42 C37 C38 121.0(9) . . ?
C39 C38 C37 120.3(10) . . ?
C38 C39 C40 119.4(10) . . ?
C41 C40 C39 119.9(10) . . ?
C42 C41 C40 121.0(10) . . ?
C41 C42 C37 118.3(9) . . ?
C41 C42 C43 121.3(10) . . ?
C37 C42 C43 120.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 N1 C8 176.2(5) 7 . . . ?
O1 Ni1 N1 C8 78.2(12) 7 . . . ?
O1 Ni1 N1 C8 -12.5(4) . . . . ?
N1 Ni1 N1 C7 10.9(2) 7 . . . ?
O1 Ni1 N1 C7 -87.1(11) 7 . . . ?
O1 Ni1 N1 C7 -177.8(3) . . . . ?
N1 Ni1 O1 C14 2.4(4) . . . . ?
N1 Ni1 O1 C14 99.6(11) 7 . . . ?
O1 Ni1 O1 C14 -168.9(5) 7 . . . ?
C6 C1 C2 C3 -0.3(8) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C4 C5 C6 C7 -176.7(5) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C1 C6 C7 177.0(5) . . . . ?
C8 N1 C7 C6 42.4(6) . . . . ?
Ni1 N1 C7 C6 -151.3(4) . . . . ?
C8 N1 C7 C7 165.4(5) . . . 7 ?
Ni1 N1 C7 C7 -28.3(6) . . . 7 ?
C5 C6 C7 N1 -137.2(5) . . . . ?
C1 C6 C7 N1 45.8(6) . . . . ?
C5 C6 C7 C7 101.7(6) . . . 7 ?
C1 C6 C7 C7 -75.3(6) . . . 7 ?
C7 N1 C8 C9 178.5(4) . . . . ?
Ni1 N1 C8 C9 13.7(7) . . . . ?
N1 C8 C9 C10 176.9(5) . . . . ?
N1 C8 C9 C14 -1.8(8) . . . . ?
C14 C9 C10 C11 2.6(8) . . . . ?
C8 C9 C10 C11 -176.1(5) . . . . ?
C9 C10 C11 C12 2.9(8) . . . . ?
C10 C11 C12 C13 -4.1(8) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C11 C12 C13 C15 177.5(5) . . . . ?
Ni1 O1 C14 C9 7.1(6) . . . . ?
Ni1 O1 C14 C13 -174.0(3) . . . . ?
C10 C9 C14 O1 172.2(5) . . . . ?
C8 C9 C14 O1 -9.2(7) . . . . ?
C10 C9 C14 C13 -6.8(7) . . . . ?
C8 C9 C14 C13 171.9(4) . . . . ?
C12 C13 C14 O1 -173.4(4) . . . . ?
C15 C13 C14 O1 9.1(7) . . . . ?
C12 C13 C14 C9 5.5(7) . . . . ?
C15 C13 C14 C9 -172.0(4) . . . . ?
C16 N2 C15 O2 -5.8(7) . . . . ?
C16 N2 C15 C13 175.3(4) . . . . ?
C12 C13 C15 O2 -12.6(7) . . . . ?
C14 C13 C15 O2 165.0(5) . . . . ?
C12 C13 C15 N2 166.3(5) . . . . ?
C14 C13 C15 N2 -16.1(7) . . . . ?
C15 N2 C16 C17 51.1(7) . . . . ?
C15 N2 C16 C21 -131.8(5) . . . . ?
C21 C16 C17 C18 -1.5(7) . . . . ?
N2 C16 C17 C18 175.5(4) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C18 C19 C20 C30 177.9(5) . . . . ?
C17 C16 C21 C20 3.1(7) . . . . ?
N2 C16 C21 C20 -173.9(4) . . . . ?
C17 C16 C21 N3 -178.3(4) . . . . ?
N2 C16 C21 N3 4.7(7) . . . . ?
C19 C20 C21 C16 -2.4(7) . . . . ?
C30 C20 C21 C16 179.8(4) . . . . ?
C19 C20 C21 N3 179.1(4) . . . . ?
C30 C20 C21 N3 1.2(7) . . . . ?
C22 N3 C21 C16 55.0(6) . . . . ?
C22 N3 C21 C20 -126.4(5) . . . . ?
C21 N3 C22 O3 1.4(8) . . . . ?
C21 N3 C22 C23 -175.5(4) . . . . ?
O3 C22 C23 C24 -20.3(7) . . . . ?
N3 C22 C23 C24 156.7(4) . . . . ?
O3 C22 C23 C28 160.7(5) . . . . ?
N3 C22 C23 C28 -22.2(7) . . . . ?
C28 C23 C24 C25 0.5(7) . . . . ?
C22 C23 C24 C25 -178.5(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C29 O4 C28 C27 13.4(8) . . . . ?
C29 O4 C28 C23 -165.2(5) . . . . ?
C26 C27 C28 O4 -179.6(5) . . . . ?
C26 C27 C28 C23 -1.1(8) . . . . ?
C24 C23 C28 O4 179.1(4) . . . . ?
C22 C23 C28 O4 -1.9(7) . . . . ?
C24 C23 C28 C27 0.5(7) . . . . ?
C22 C23 C28 C27 179.5(5) . . . . ?
C31 O5 C30 O6 2.8(8) . . . . ?
C31 O5 C30 C20 -179.3(4) . . . . ?
C19 C20 C30 O6 163.2(6) . . . . ?
C21 C20 C30 O6 -19.0(9) . . . . ?
C19 C20 C30 O5 -14.7(7) . . . . ?
C21 C20 C30 O5 163.1(4) . . . . ?
C30 O5 C31 C32 -167.4(5) . . . . ?
O5 C31 C32 C33 -170.8(5) . . . . ?
C31 C32 C33 C34 -178.1(5) . . . . ?
C32 C33 C34 C35 -172.2(6) . . . . ?
C33 C34 C35 C36 -179.7(6) . . . . ?
C42 C37 C38 C39 -1.7(13) . . . . ?
C37 C38 C39 C40 1.7(14) . . . . ?
C38 C39 C40 C41 -1.9(15) . . . . ?
C39 C40 C41 C42 2.1(15) . . . . ?
C40 C41 C42 C37 -2.1(13) . . . . ?
C40 C41 C42 C43 178.9(9) . . . . ?
C38 C37 C42 C41 1.8(13) . . . . ?
C38 C37 C42 C43 -179.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.089