
data_global


data_at586a
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C78 H47 N15 Ni3 O8), 2.6(C2 H3 N), 0.7(C H4 O), 0.2(O H2)'
_chemical_formula_sum            'C83.90 H58 N17.60 Ni3 O8.90'
_chemical_formula_weight         1631.21

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   14.565(7)
_cell_length_b                   15.905(7)
_cell_length_c                   16.366(8)
_cell_angle_alpha                85.02(5)
_cell_angle_beta                 88.64(5)
_cell_angle_gamma                73.41(5)
_cell_volume                     3620(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1154
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.81

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur PX with Ruby CCD'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32324
_diffrn_reflns_av_R_equivalents  0.2439
_diffrn_reflns_av_sigmaI/netI    0.7201
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         28.81
_reflns_number_total             16398
_reflns_number_gt                3667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)'
_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         16398
_refine_ls_number_parameters     1028
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.4374
_refine_ls_R_factor_gt           0.1214
_refine_ls_wR_factor_ref         0.2189
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.004
_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 0.95415(12) 0.29953(11) 0.26118(9) 0.0393(5) Uani 1 1 d . . .
Ni2 Ni 0.87449(12) 0.14424(10) 0.23027(9) 0.0382(5) Uani 1 1 d . . .
Ni3 Ni 0.72438(12) 0.36315(11) 0.22743(9) 0.0394(5) Uani 1 1 d . . .
O11 O 0.9915(6) 0.1148(5) 0.1611(5) 0.046(3) Uani 1 1 d . . .
O21 O 1.0534(6) 0.2284(5) 0.1859(4) 0.043(2) Uani 1 1 d . . .
C11 C 1.0516(10) 0.1577(9) 0.1507(7) 0.040(4) Uani 1 1 d . . .
C21 C 1.1353(10) 0.1277(9) 0.0927(8) 0.076(5) Uani 1 1 d . . .
H21A H 1.1503 0.0640 0.0895 0.114 Uiso 1 1 calc R . .
H21B H 1.1913 0.1419 0.1132 0.114 Uiso 1 1 calc R . .
H21C H 1.1182 0.1579 0.0381 0.114 Uiso 1 1 calc R . .
O1M O 0.9607(6) 0.4159(5) 0.1993(5) 0.051(3) Uani 1 1 d . . .
H1M H 0.9157 0.4623 0.2023 0.076 Uiso 1 1 calc R . .
C1M C 1.0159(11) 0.4237(9) 0.1246(9) 0.095(6) Uani 1 1 d . . .
H1M1 H 1.0826 0.4173 0.1391 0.143 Uiso 1 1 calc R . .
H1M2 H 0.9884 0.4815 0.0952 0.143 Uiso 1 1 calc R . .
H1M3 H 1.0136 0.3775 0.0894 0.143 Uiso 1 1 calc R . .
O12 O 0.8284(6) 0.3733(5) 0.3053(5) 0.039(2) Uani 1 1 d . . .
N12 N 0.8054(8) 0.4061(6) 0.3782(6) 0.043(3) Uani 1 1 d . . .
N22 N 1.0329(8) 0.3202(6) 0.3597(6) 0.035(3) Uani 1 1 d . . .
N32 N 1.1156(8) 0.3387(7) 0.5089(6) 0.039(3) Uani 1 1 d . . .
C12 C 1.1328(10) 0.2873(8) 0.3714(8) 0.040(4) Uani 1 1 d . . .
C22 C 1.1926(10) 0.2489(8) 0.3105(8) 0.044(4) Uani 1 1 d . . .
H22 H 1.1660 0.2440 0.2593 0.053 Uiso 1 1 calc R . .
C32 C 1.2883(10) 0.2179(9) 0.3217(8) 0.054(4) Uani 1 1 d . . .
H32 H 1.3286 0.1910 0.2791 0.065 Uiso 1 1 calc R . .
C42 C 1.3285(10) 0.2264(8) 0.3996(9) 0.058(4) Uani 1 1 d . . .
H42 H 1.3957 0.2062 0.4086 0.070 Uiso 1 1 calc R . .
C52 C 1.2684(10) 0.2637(8) 0.4594(8) 0.051(4) Uani 1 1 d . . .
H52 H 1.2948 0.2657 0.5115 0.062 Uiso 1 1 calc R . .
C62 C 1.1709(10) 0.2988(8) 0.4484(8) 0.036(4) Uani 1 1 d . . .
C72 C 1.0263(10) 0.3697(8) 0.4955(7) 0.033(3) Uani 1 1 d . . .
C82 C 0.9502(9) 0.4179(8) 0.5476(8) 0.032(3) Uani 1 1 d . . .
C92 C 0.9528(10) 0.4542(8) 0.6223(7) 0.040(4) Uani 1 1 d . . .
H92 H 1.0125 0.4466 0.6484 0.048 Uiso 1 1 calc R . .
C102 C 0.8696(10) 0.5007(8) 0.6577(7) 0.035(3) Uani 1 1 d . . .
H102 H 0.8707 0.5230 0.7096 0.042 Uiso 1 1 calc R . .
C112 C 0.7825(10) 0.5147(8) 0.6157(8) 0.050(4) Uani 1 1 d . . .
H112 H 0.7248 0.5467 0.6404 0.060 Uiso 1 1 calc R . .
C122 C 0.7776(10) 0.4838(8) 0.5406(8) 0.048(4) Uani 1 1 d . . .
H122 H 0.7184 0.4949 0.5125 0.058 Uiso 1 1 calc R . .
C132 C 0.8617(10) 0.4364(9) 0.5082(8) 0.041(4) Uani 1 1 d . . .
C142 C 0.8795(9) 0.3981(8) 0.4273(8) 0.038(4) Uani 1 1 d . . .
C152 C 0.9809(10) 0.3582(8) 0.4197(7) 0.029(3) Uani 1 1 d . . .
O13 O 0.9418(5) 0.1873(5) 0.3184(5) 0.035(2) Uani 1 1 d . . .
N13 N 0.9196(7) 0.1807(7) 0.3991(6) 0.035(3) Uani 1 1 d . . .
N23 N 0.9126(7) 0.0244(6) 0.3004(6) 0.035(3) Uani 1 1 d . . .
N33 N 0.8878(7) -0.1134(7) 0.4202(6) 0.040(3) Uani 1 1 d . . .
C13 C 0.9209(9) -0.0609(8) 0.2799(7) 0.033(4) Uani 1 1 d . . .
C23 C 0.9432(8) -0.0798(9) 0.1981(8) 0.044(4) Uani 1 1 d . . .
H23 H 0.9540 -0.0357 0.1592 0.053 Uiso 1 1 calc R . .
C33 C 0.9494(9) -0.1618(9) 0.1745(8) 0.044(4) Uani 1 1 d . . .
H33 H 0.9653 -0.1745 0.1194 0.052 Uiso 1 1 calc R . .
C43 C 0.9322(10) -0.2276(8) 0.2315(8) 0.057(5) Uani 1 1 d . . .
H43 H 0.9355 -0.2842 0.2151 0.069 Uiso 1 1 calc R . .
C53 C 0.9106(9) -0.2082(8) 0.3115(8) 0.047(4) Uani 1 1 d . . .
H53 H 0.8972 -0.2518 0.3496 0.057 Uiso 1 1 calc R . .
C63 C 0.9077(8) -0.1266(8) 0.3383(8) 0.034(4) Uani 1 1 d . . .
C73 C 0.8900(8) -0.0360(9) 0.4377(8) 0.035(4) Uani 1 1 d . . .
C83 C 0.8720(9) 0.0001(8) 0.5191(7) 0.036(4) Uani 1 1 d . . .
C93 C 0.8533(8) -0.0400(8) 0.5947(8) 0.044(4) Uani 1 1 d . . .
H93 H 0.8475 -0.0982 0.6003 0.053 Uiso 1 1 calc R . .
C103 C 0.8435(9) 0.0109(9) 0.6613(7) 0.046(4) Uani 1 1 d . . .
H103 H 0.8306 -0.0135 0.7139 0.055 Uiso 1 1 calc R . .
C113 C 0.8520(9) 0.0958(9) 0.6538(7) 0.045(4) Uani 1 1 d . . .
H113 H 0.8453 0.1281 0.7008 0.054 Uiso 1 1 calc R . .
C123 C 0.8704(8) 0.1340(8) 0.5776(7) 0.044(4) Uani 1 1 d . . .
H123 H 0.8767 0.1920 0.5724 0.053 Uiso 1 1 calc R . .
C133 C 0.8792(9) 0.0871(9) 0.5108(7) 0.035(4) Uani 1 1 d . . .
C143 C 0.9010(9) 0.1078(8) 0.4256(8) 0.037(4) Uani 1 1 d . . .
C153 C 0.9019(8) 0.0314(8) 0.3805(7) 0.029(3) Uani 1 1 d . . .
O14 O 0.8496(5) 0.2763(5) 0.1841(4) 0.036(2) Uani 1 1 d . . .
N14 N 0.8666(7) 0.3008(7) 0.1036(6) 0.042(3) Uani 1 1 d . . .
N24 N 0.7945(7) 0.1273(6) 0.1279(6) 0.030(3) Uani 1 1 d . . .
N34 N 0.7258(8) 0.1048(7) -0.0285(6) 0.051(4) Uani 1 1 d . . .
C14 C 0.7401(9) 0.0714(8) 0.1205(8) 0.040(4) Uani 1 1 d . . .
C24 C 0.7167(9) 0.0220(8) 0.1895(8) 0.047(4) Uani 1 1 d . . .
H24 H 0.7368 0.0299 0.2424 0.056 Uiso 1 1 calc R . .
C34 C 0.6661(9) -0.0368(8) 0.1819(8) 0.046(4) Uani 1 1 d . . .
H34 H 0.6497 -0.0672 0.2300 0.055 Uiso 1 1 calc R . .
C44 C 0.6368(11) -0.0545(9) 0.1036(9) 0.069(5) Uani 1 1 d . . .
H44 H 0.6055 -0.0986 0.0982 0.083 Uiso 1 1 calc R . .
C54 C 0.6566(10) -0.0040(9) 0.0369(9) 0.058(5) Uani 1 1 d . . .
H54 H 0.6338 -0.0109 -0.0152 0.070 Uiso 1 1 calc R . .
C64 C 0.7082(9) 0.0565(9) 0.0416(7) 0.042(4) Uani 1 1 d . . .
C74 C 0.7693(10) 0.1645(8) -0.0181(7) 0.036(4) Uani 1 1 d . . .
C84 C 0.7955(10) 0.2256(9) -0.0773(8) 0.050(4) Uani 1 1 d . . .
C94 C 0.7789(9) 0.2437(9) -0.1612(8) 0.053(4) Uani 1 1 d . . .
H94 H 0.7469 0.2107 -0.1897 0.064 Uiso 1 1 calc R . .
C104 C 0.8097(10) 0.3105(10) -0.2030(9) 0.058(5) Uani 1 1 d . . .
H104 H 0.7983 0.3227 -0.2603 0.070 Uiso 1 1 calc R . .
C114 C 0.8561(10) 0.3591(9) -0.1637(8) 0.051(4) Uani 1 1 d . . .
H114 H 0.8774 0.4034 -0.1945 0.062 Uiso 1 1 calc R . .
C124 C 0.8727(9) 0.3450(8) -0.0796(8) 0.050(4) Uani 1 1 d . . .
H124 H 0.9032 0.3797 -0.0518 0.060 Uiso 1 1 calc R . .
C134 C 0.8420(9) 0.2764(8) -0.0377(8) 0.041(4) Uani 1 1 d . . .
C144 C 0.8440(9) 0.2521(9) 0.0507(7) 0.038(4) Uani 1 1 d . . .
C154 C 0.8022(9) 0.1770(8) 0.0617(8) 0.036(4) Uani 1 1 d . . .
O15 O 0.7870(8) 0.5150(7) 0.1482(6) 0.079(4) Uani 1 1 d . . .
N15 N 0.7391(10) 0.4641(8) 0.1487(10) 0.082(5) Uani 1 1 d . . .
N25 N 0.6313(8) 0.3493(7) 0.1283(6) 0.044(3) Uani 1 1 d . . .
N35 N 0.5503(8) 0.3670(7) -0.0324(6) 0.048(4) Uani 1 1 d . . .
C15 C 0.5761(9) 0.2981(10) 0.1085(8) 0.040(4) Uani 1 1 d . . .
C25 C 0.5554(10) 0.2350(9) 0.1663(9) 0.052(4) Uani 1 1 d . . .
H25 H 0.5811 0.2289 0.2200 0.062 Uiso 1 1 calc R . .
C35 C 0.5008(11) 0.1828(11) 0.1495(10) 0.075(6) Uani 1 1 d . . .
H35 H 0.4880 0.1417 0.1906 0.090 Uiso 1 1 calc R . .
C45 C 0.4635(10) 0.1903(9) 0.0706(9) 0.059(5) Uani 1 1 d . . .
H45 H 0.4279 0.1519 0.0566 0.070 Uiso 1 1 calc R . .
C55 C 0.4787(10) 0.2545(9) 0.0120(8) 0.052(4) Uani 1 1 d . . .
H55 H 0.4486 0.2629 -0.0401 0.062 Uiso 1 1 calc R . .
C65 C 0.5378(10) 0.3066(10) 0.0292(8) 0.047(4) Uani 1 1 d . . .
C75 C 0.6020(10) 0.4172(9) -0.0144(8) 0.046(4) Uani 1 1 d . . .
C85 C 0.6313(9) 0.4844(9) -0.0610(8) 0.042(4) Uani 1 1 d . . .
C95 C 0.6161(10) 0.5171(10) -0.1435(8) 0.060(5) Uani 1 1 d . . .
H95 H 0.5786 0.4955 -0.1786 0.072 Uiso 1 1 calc R . .
C105 C 0.6580(12) 0.5820(10) -0.1717(10) 0.067(5) Uani 1 1 d . . .
H105 H 0.6472 0.6057 -0.2271 0.080 Uiso 1 1 calc R . .
C115 C 0.7143(11) 0.6139(12) -0.1238(12) 0.084(6) Uani 1 1 d . . .
H115 H 0.7420 0.6582 -0.1460 0.101 Uiso 1 1 calc R . .
C125 C 0.7301(10) 0.5809(11) -0.0432(11) 0.074(5) Uani 1 1 d . . .
H125 H 0.7697 0.6024 -0.0101 0.089 Uiso 1 1 calc R . .
C135 C 0.6903(10) 0.5179(9) -0.0100(11) 0.057(5) Uani 1 1 d . . .
C145 C 0.6957(11) 0.4680(10) 0.0686(9) 0.059(5) Uani 1 1 d . . .
C155 C 0.6399(10) 0.4071(9) 0.0697(8) 0.042(4) Uani 1 1 d . . .
O16 O 0.7550(5) 0.1709(5) 0.3003(4) 0.038(2) Uani 1 1 d . . .
N16 N 0.7114(7) 0.2544(7) 0.3008(6) 0.037(3) Uani 1 1 d . . .
N26 N 0.6053(7) 0.4313(7) 0.2977(6) 0.040(3) Uani 1 1 d . . .
N36 N 0.4577(8) 0.4616(8) 0.4242(6) 0.046(3) Uani 1 1 d . . .
C16 C 0.5388(9) 0.5146(9) 0.3045(8) 0.034(3) Uani 1 1 d . . .
C26 C 0.5453(9) 0.5834(8) 0.2456(7) 0.040(4) Uani 1 1 d . . .
H26 H 0.5948 0.5753 0.2056 0.048 Uiso 1 1 calc R . .
C36 C 0.4780(10) 0.6606(9) 0.2492(8) 0.049(4) Uani 1 1 d . . .
H36 H 0.4791 0.7073 0.2092 0.059 Uiso 1 1 calc R . .
C46 C 0.4060(10) 0.6761(9) 0.3089(9) 0.055(4) Uani 1 1 d . . .
H46 H 0.3597 0.7320 0.3086 0.066 Uiso 1 1 calc R . .
C56 C 0.4024(10) 0.6106(10) 0.3677(8) 0.054(4) Uani 1 1 d . . .
H56 H 0.3551 0.6217 0.4096 0.065 Uiso 1 1 calc R . .
C66 C 0.4693(10) 0.5260(9) 0.3663(9) 0.042(4) Uani 1 1 d . . .
C76 C 0.5224(10) 0.3872(9) 0.4156(8) 0.039(4) Uani 1 1 d . . .
C86 C 0.5346(9) 0.3002(10) 0.4646(7) 0.043(4) Uani 1 1 d . . .
C96 C 0.4891(9) 0.2753(10) 0.5347(8) 0.046(4) Uani 1 1 d . . .
H96 H 0.4385 0.3180 0.5586 0.055 Uiso 1 1 calc R . .
C106 C 0.5164(10) 0.1893(11) 0.5702(8) 0.062(5) Uani 1 1 d . . .
H106 H 0.4850 0.1730 0.6180 0.074 Uiso 1 1 calc R . .
C116 C 0.5908(10) 0.1273(10) 0.5346(8) 0.052(4) Uani 1 1 d . . .
H116 H 0.6095 0.0684 0.5586 0.063 Uiso 1 1 calc R . .
C126 C 0.6375(8) 0.1491(9) 0.4660(8) 0.043(4) Uani 1 1 d . . .
H126 H 0.6877 0.1052 0.4431 0.052 Uiso 1 1 calc R . .
C136 C 0.6116(9) 0.2366(9) 0.4287(7) 0.040(4) Uani 1 1 d . . .
C146 C 0.6489(10) 0.2780(8) 0.3588(7) 0.033(3) Uani 1 1 d . . .
C156 C 0.5944(9) 0.3699(9) 0.3542(7) 0.034(3) Uani 1 1 d . . .
N1E N 0.6514(9) 0.7708(8) 0.2815(8) 0.085(5) Uani 1 1 d D . .
C1E C 0.7019(10) 0.7024(9) 0.2960(9) 0.060(5) Uani 1 1 d D . .
C2E C 0.7578(9) 0.6142(8) 0.3217(7) 0.063(5) Uani 1 1 d D . .
H2E1 H 0.7970 0.6153 0.3693 0.094 Uiso 1 1 calc R . .
H2E2 H 0.7997 0.5894 0.2767 0.094 Uiso 1 1 calc R . .
H2E3 H 0.7150 0.5778 0.3367 0.094 Uiso 1 1 calc R . .
N2E N 1.3537(15) 0.0674(13) 0.1775(13) 0.099(8) Uiso 0.60 1 d PD A 1
C3E C 1.3777(15) -0.0066(14) 0.1934(14) 0.049(7) Uiso 0.60 1 d PD A 1
C4E C 1.395(3) -0.0999(14) 0.212(2) 0.083(13) Uiso 0.60 1 d PD A 1
H4E1 H 1.3903 -0.1129 0.2711 0.124 Uiso 0.60 1 calc PR A 1
H4E2 H 1.4592 -0.1307 0.1929 0.124 Uiso 0.60 1 calc PR A 1
H4E3 H 1.3471 -0.1197 0.1837 0.124 Uiso 0.60 1 calc PR A 1
O1W O 1.418(5) -0.065(6) 0.209(4) 0.07(2) Uiso 0.20 1 d P B 2
O3M O 1.430(3) -0.126(2) 0.150(2) 0.040(12) Uiso 0.20 1 d P C 3
H3M H 1.3887 -0.1266 0.1154 0.060 Uiso 0.20 1 calc PR C 3
C3M C 1.380(11) -0.062(9) 0.222(7) 0.10(5) Uiso 0.20 1 d P C 3
H3M1 H 1.3122 -0.0617 0.2275 0.144 Uiso 0.20 1 calc PR C 3
H3M2 H 1.3837 -0.0025 0.2081 0.144 Uiso 0.20 1 calc PR C 3
H3M3 H 1.4127 -0.0858 0.2744 0.144 Uiso 0.20 1 calc PR C 3
C6E C 0.6494(13) -0.0640(12) 0.4254(12) 0.167(10) Uani 1 1 d . . .
H6E1 H 0.6394 -0.0641 0.4848 0.251 Uiso 1 1 calc R . .
H6E2 H 0.7049 -0.0426 0.4106 0.251 Uiso 1 1 calc R . .
H6E3 H 0.6610 -0.1239 0.4090 0.251 Uiso 1 1 calc R . .
N3E N 0.4902(12) 0.0443(11) 0.3489(11) 0.135(7) Uani 1 1 d . . .
C5E C 0.5613(14) -0.0042(13) 0.3818(11) 0.094(6) Uani 1 1 d . . .
O2M O 0.8562(17) 0.6584(15) 0.0908(13) 0.128(9) Uiso 0.50 1 d P . .
H2M H 0.8407 0.6138 0.1104 0.192 Uiso 0.50 1 calc PR . .
C2M C 0.7761(19) 0.7316(16) 0.0882(15) 0.067(9) Uiso 0.50 1 d P . .
H2M1 H 0.7228 0.7158 0.1169 0.100 Uiso 0.50 1 calc PR . .
H2M2 H 0.7580 0.7517 0.0310 0.100 Uiso 0.50 1 calc PR . .
H2M3 H 0.7911 0.7789 0.1149 0.100 Uiso 0.50 1 calc PR . .


_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 O13 1.995(7) . ?
Ni1 O21 2.027(8) . ?
Ni1 O12 2.027(8) . ?
Ni1 O1M 2.058(8) . ?
Ni1 N22 2.103(10) . ?
Ni1 O14 2.130(7) . ?
Ni2 O11 1.988(9) . ?
Ni2 O16 2.023(8) . ?
Ni2 O13 2.033(8) . ?
Ni2 N23 2.075(9) . ?
Ni2 O14 2.102(7) . ?
Ni2 N24 2.143(10) . ?
Ni3 N15 2.027(13) . ?
Ni3 O12 2.053(7) . ?
Ni3 N16 2.069(10) . ?
Ni3 O14 2.099(8) . ?
Ni3 N26 2.134(11) . ?
Ni3 N25 2.204(11) . ?
O11 C11 1.254(15) . ?
O21 C11 1.315(14) . ?
C11 C21 1.518(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1M C1M 1.462(15) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O12 N12 1.340(11) . ?
N12 C142 1.332(13) . ?
N22 C152 1.307(14) . ?
N22 C12 1.410(14) . ?
N32 C72 1.269(13) . ?
N32 C62 1.346(14) . ?
C12 C22 1.374(16) . ?
C12 C62 1.435(15) . ?
C22 C32 1.350(15) . ?
C22 H22 0.9500 . ?
C32 C42 1.448(15) . ?
C32 H32 0.9500 . ?
C42 C52 1.356(16) . ?
C42 H42 0.9500 . ?
C52 C62 1.380(15) . ?
C52 H52 0.9500 . ?
C72 C82 1.457(16) . ?
C72 C152 1.469(14) . ?
C82 C132 1.398(14) . ?
C82 C92 1.402(15) . ?
C92 C102 1.372(15) . ?
C92 H92 0.9500 . ?
C102 C112 1.409(15) . ?
C102 H102 0.9500 . ?
C112 C122 1.374(15) . ?
C112 H112 0.9500 . ?
C122 C132 1.364(16) . ?
C122 H122 0.9500 . ?
C132 C142 1.492(16) . ?
C142 C152 1.438(16) . ?
O13 N13 1.354(10) . ?
N13 C143 1.300(13) . ?
N23 C153 1.327(12) . ?
N23 C13 1.396(13) . ?
N33 C73 1.297(14) . ?
N33 C63 1.386(14) . ?
C13 C63 1.405(15) . ?
C13 C23 1.409(15) . ?
C23 C33 1.370(15) . ?
C23 H23 0.9500 . ?
C33 C43 1.414(16) . ?
C33 H33 0.9500 . ?
C43 C53 1.380(15) . ?
C43 H43 0.9500 . ?
C53 C63 1.394(15) . ?
C53 H53 0.9500 . ?
C73 C153 1.407(15) . ?
C73 C83 1.485(16) . ?
C83 C93 1.398(15) . ?
C83 C133 1.412(15) . ?
C93 C103 1.395(15) . ?
C93 H93 0.9500 . ?
C103 C113 1.385(15) . ?
C103 H103 0.9500 . ?
C113 C123 1.393(14) . ?
C113 H113 0.9500 . ?
C123 C133 1.359(15) . ?
C123 H123 0.9500 . ?
C133 C143 1.454(15) . ?
C143 C153 1.472(16) . ?
O14 N14 1.378(10) . ?
N14 C144 1.316(14) . ?
N24 C154 1.307(13) . ?
N24 C14 1.362(14) . ?
N34 C74 1.307(14) . ?
N34 C64 1.384(14) . ?
C14 C24 1.410(15) . ?
C14 C64 1.444(15) . ?
C24 C34 1.361(15) . ?
C24 H24 0.9500 . ?
C34 C44 1.435(16) . ?
C34 H34 0.9500 . ?
C44 C54 1.372(16) . ?
C44 H44 0.9500 . ?
C54 C64 1.387(16) . ?
C54 H54 0.9500 . ?
C74 C84 1.435(17) . ?
C74 C154 1.451(15) . ?
C84 C94 1.392(15) . ?
C84 C134 1.398(17) . ?
C94 C104 1.389(17) . ?
C94 H94 0.9500 . ?
C104 C114 1.369(17) . ?
C104 H104 0.9500 . ?
C114 C124 1.390(14) . ?
C114 H114 0.9500 . ?
C124 C134 1.413(16) . ?
C124 H124 0.9500 . ?
C134 C144 1.462(15) . ?
C144 C154 1.484(16) . ?
O15 N15 1.209(13) . ?
N15 C145 1.458(17) . ?
N25 C155 1.300(14) . ?
N25 C15 1.357(15) . ?
N35 C75 1.298(16) . ?
N35 C65 1.377(16) . ?
C15 C65 1.406(15) . ?
C15 C25 1.411(17) . ?
C25 C35 1.351(18) . ?
C25 H25 0.9500 . ?
C35 C45 1.395(16) . ?
C35 H35 0.9500 . ?
C45 C55 1.400(16) . ?
C45 H45 0.9500 . ?
C55 C65 1.402(17) . ?
C55 H55 0.9500 . ?
C75 C85 1.418(17) . ?
C75 C155 1.474(16) . ?
C85 C95 1.403(15) . ?
C85 C135 1.446(17) . ?
C95 C105 1.383(18) . ?
C95 H95 0.9500 . ?
C105 C115 1.371(19) . ?
C105 H105 0.9500 . ?
C115 C125 1.376(18) . ?
C115 H115 0.9500 . ?
C125 C135 1.363(18) . ?
C125 H125 0.9500 . ?
C135 C145 1.443(18) . ?
C145 C155 1.429(18) . ?
O16 N16 1.299(11) . ?
N16 C146 1.302(14) . ?
N26 C156 1.325(14) . ?
N26 C16 1.412(14) . ?
N36 C76 1.302(14) . ?
N36 C66 1.378(14) . ?
C16 C66 1.400(16) . ?
C16 C26 1.417(15) . ?
C26 C36 1.340(14) . ?
C26 H26 0.9500 . ?
C36 C46 1.400(16) . ?
C36 H36 0.9500 . ?
C46 C56 1.367(16) . ?
C46 H46 0.9500 . ?
C56 C66 1.420(16) . ?
C56 H56 0.9500 . ?
C76 C156 1.420(16) . ?
C76 C86 1.505(16) . ?
C86 C96 1.396(16) . ?
C86 C136 1.432(16) . ?
C96 C106 1.389(16) . ?
C96 H96 0.9500 . ?
C106 C116 1.394(17) . ?
C106 H106 0.9500 . ?
C116 C126 1.369(15) . ?
C116 H116 0.9500 . ?
C126 C136 1.420(15) . ?
C126 H126 0.9500 . ?
C136 C146 1.443(16) . ?
C146 C156 1.447(15) . ?
N1E C1E 1.135(13) . ?
C1E C2E 1.438(14) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
N2E C3E 1.135(13) . ?
C3E C4E 1.439(14) . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
O3M C3M 1.65(12) . ?
O3M H3M 0.8400 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
C6E C5E 1.51(2) . ?
C6E H6E1 0.9800 . ?
C6E H6E2 0.9800 . ?
C6E H6E3 0.9800 . ?
N3E C5E 1.208(18) . ?
O2M C2M 1.39(3) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?

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
O13 Ni1 O21 89.1(3) . . ?
O13 Ni1 O12 93.9(3) . . ?
O21 Ni1 O12 161.9(3) . . ?
O13 Ni1 O1M 177.2(3) . . ?
O21 Ni1 O1M 91.5(3) . . ?
O12 Ni1 O1M 84.7(3) . . ?
O13 Ni1 N22 91.2(3) . . ?
O21 Ni1 N22 105.1(4) . . ?
O12 Ni1 N22 92.7(4) . . ?
O1M Ni1 N22 91.2(3) . . ?
O13 Ni1 O14 80.7(3) . . ?
O21 Ni1 O14 86.4(3) . . ?
O12 Ni1 O14 76.5(3) . . ?
O1M Ni1 O14 96.6(3) . . ?
N22 Ni1 O14 166.0(4) . . ?
O11 Ni2 O16 178.4(4) . . ?
O11 Ni2 O13 92.5(3) . . ?
O16 Ni2 O13 88.6(3) . . ?
O11 Ni2 N23 94.1(4) . . ?
O16 Ni2 N23 84.9(4) . . ?
O13 Ni2 N23 85.3(3) . . ?
O11 Ni2 O14 88.2(3) . . ?
O16 Ni2 O14 93.1(3) . . ?
O13 Ni2 O14 80.6(3) . . ?
N23 Ni2 O14 165.8(3) . . ?
O11 Ni2 N24 88.4(4) . . ?
O16 Ni2 N24 90.9(3) . . ?
O13 Ni2 N24 168.0(3) . . ?
N23 Ni2 N24 106.6(4) . . ?
O14 Ni2 N24 87.5(3) . . ?
N15 Ni3 O12 93.2(5) . . ?
N15 Ni3 N16 175.8(5) . . ?
O12 Ni3 N16 89.1(3) . . ?
N15 Ni3 O14 92.2(4) . . ?
O12 Ni3 O14 76.7(3) . . ?
N16 Ni3 O14 84.9(4) . . ?
N15 Ni3 N26 99.9(5) . . ?
O12 Ni3 N26 96.2(4) . . ?
N16 Ni3 N26 83.2(4) . . ?
O14 Ni3 N26 166.3(3) . . ?
N15 Ni3 N25 81.7(5) . . ?
O12 Ni3 N25 170.5(4) . . ?
N16 Ni3 N25 95.5(4) . . ?
O14 Ni3 N25 95.4(3) . . ?
N26 Ni3 N25 92.5(4) . . ?
C11 O11 Ni2 126.7(9) . . ?
C11 O21 Ni1 128.2(9) . . ?
O11 C11 O21 127.7(13) . . ?
O11 C11 C21 119.8(13) . . ?
O21 C11 C21 112.5(14) . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
N12 O12 Ni1 131.5(7) . . ?
N12 O12 Ni3 120.9(7) . . ?
Ni1 O12 Ni3 105.8(4) . . ?
C142 N12 O12 114.8(11) . . ?
C152 N22 C12 118.2(11) . . ?
C152 N22 Ni1 114.7(9) . . ?
C12 N22 Ni1 126.5(9) . . ?
C72 N32 C62 117.9(12) . . ?
C22 C12 N22 121.7(12) . . ?
C22 C12 C62 120.6(13) . . ?
N22 C12 C62 117.6(12) . . ?
C32 C22 C12 121.6(13) . . ?
C32 C22 H22 119.2 . . ?
C12 C22 H22 119.2 . . ?
C22 C32 C42 119.0(13) . . ?
C22 C32 H32 120.5 . . ?
C42 C32 H32 120.5 . . ?
C52 C42 C32 118.8(13) . . ?
C52 C42 H42 120.6 . . ?
C32 C42 H42 120.6 . . ?
C42 C52 C62 123.2(13) . . ?
C42 C52 H52 118.4 . . ?
C62 C52 H52 118.4 . . ?
N32 C62 C52 120.5(12) . . ?
N32 C62 C12 122.9(13) . . ?
C52 C62 C12 116.6(13) . . ?
N32 C72 C82 130.2(12) . . ?
N32 C72 C152 122.7(13) . . ?
C82 C72 C152 107.1(11) . . ?
C132 C82 C92 117.8(12) . . ?
C132 C82 C72 110.1(12) . . ?
C92 C82 C72 131.7(12) . . ?
C102 C92 C82 120.3(12) . . ?
C102 C92 H92 119.8 . . ?
C82 C92 H92 119.8 . . ?
C92 C102 C112 118.7(12) . . ?
C92 C102 H102 120.7 . . ?
C112 C102 H102 120.7 . . ?
C122 C112 C102 122.6(13) . . ?
C122 C112 H112 118.7 . . ?
C102 C112 H112 118.7 . . ?
C132 C122 C112 116.9(13) . . ?
C132 C122 H122 121.6 . . ?
C112 C122 H122 121.6 . . ?
C122 C132 C82 123.5(13) . . ?
C122 C132 C142 129.1(13) . . ?
C82 C132 C142 107.3(12) . . ?
N12 C142 C152 133.1(13) . . ?
N12 C142 C132 118.9(12) . . ?
C152 C142 C132 108.0(11) . . ?
N22 C152 C142 131.9(12) . . ?
N22 C152 C72 120.6(12) . . ?
C142 C152 C72 107.5(12) . . ?
N13 O13 Ni1 121.9(7) . . ?
N13 O13 Ni2 123.2(6) . . ?
Ni1 O13 Ni2 100.4(3) . . ?
C143 N13 O13 115.2(10) . . ?
C153 N23 C13 112.1(10) . . ?
C153 N23 Ni2 113.9(8) . . ?
C13 N23 Ni2 131.1(7) . . ?
C73 N33 C63 112.3(11) . . ?
N23 C13 C63 121.8(11) . . ?
N23 C13 C23 117.9(12) . . ?
C63 C13 C23 120.3(12) . . ?
C33 C23 C13 120.0(12) . . ?
C33 C23 H23 120.0 . . ?
C13 C23 H23 120.0 . . ?
C23 C33 C43 120.5(13) . . ?
C23 C33 H33 119.8 . . ?
C43 C33 H33 119.8 . . ?
C53 C43 C33 118.9(13) . . ?
C53 C43 H43 120.6 . . ?
C33 C43 H43 120.6 . . ?
C43 C53 C63 122.0(12) . . ?
C43 C53 H53 119.0 . . ?
C63 C53 H53 119.0 . . ?
N33 C63 C53 118.3(12) . . ?
N33 C63 C13 123.5(12) . . ?
C53 C63 C13 118.2(12) . . ?
N33 C73 C153 125.3(12) . . ?
N33 C73 C83 126.6(12) . . ?
C153 C73 C83 107.9(12) . . ?
C93 C83 C133 122.0(12) . . ?
C93 C83 C73 129.8(13) . . ?
C133 C83 C73 108.2(11) . . ?
C103 C93 C83 115.8(13) . . ?
C103 C93 H93 122.1 . . ?
C83 C93 H93 122.1 . . ?
C113 C103 C93 122.5(12) . . ?
C113 C103 H103 118.8 . . ?
C93 C103 H103 118.8 . . ?
C103 C113 C123 120.3(12) . . ?
C103 C113 H113 119.8 . . ?
C123 C113 H113 119.8 . . ?
C133 C123 C113 119.1(13) . . ?
C133 C123 H123 120.4 . . ?
C113 C123 H123 120.4 . . ?
C123 C133 C83 120.2(12) . . ?
C123 C133 C143 131.5(13) . . ?
C83 C133 C143 108.2(12) . . ?
N13 C143 C133 123.4(13) . . ?
N13 C143 C153 129.1(12) . . ?
C133 C143 C153 107.5(11) . . ?
N23 C153 C73 124.4(12) . . ?
N23 C153 C143 127.6(11) . . ?
C73 C153 C143 108.0(11) . . ?
N14 O14 Ni3 110.7(6) . . ?
N14 O14 Ni2 122.9(6) . . ?
Ni3 O14 Ni2 114.9(4) . . ?
N14 O14 Ni1 109.6(6) . . ?
Ni3 O14 Ni1 100.6(3) . . ?
Ni2 O14 Ni1 94.0(3) . . ?
C144 N14 O14 113.8(10) . . ?
C154 N24 C14 115.8(11) . . ?
C154 N24 Ni2 113.9(9) . . ?
C14 N24 Ni2 130.3(8) . . ?
C74 N34 C64 116.5(11) . . ?
N24 C14 C24 121.3(13) . . ?
N24 C14 C64 121.7(13) . . ?
C24 C14 C64 116.9(14) . . ?
C34 C24 C14 121.4(13) . . ?
C34 C24 H24 119.3 . . ?
C14 C24 H24 119.3 . . ?
C24 C34 C44 122.2(13) . . ?
C24 C34 H34 118.9 . . ?
C44 C34 H34 118.9 . . ?
C54 C44 C34 116.1(14) . . ?
C54 C44 H44 121.9 . . ?
C34 C44 H44 121.9 . . ?
C44 C54 C64 123.6(14) . . ?
C44 C54 H54 118.2 . . ?
C64 C54 H54 118.2 . . ?
N34 C64 C54 120.3(13) . . ?
N34 C64 C14 120.1(14) . . ?
C54 C64 C14 119.6(13) . . ?
N34 C74 C84 129.9(13) . . ?
N34 C74 C154 122.3(12) . . ?
C84 C74 C154 107.8(13) . . ?
C94 C84 C134 118.6(14) . . ?
C94 C84 C74 131.9(15) . . ?
C134 C84 C74 109.5(12) . . ?
C104 C94 C84 119.2(14) . . ?
C104 C94 H94 120.4 . . ?
C84 C94 H94 120.4 . . ?
C114 C104 C94 121.8(14) . . ?
C114 C104 H104 119.1 . . ?
C94 C104 H104 119.1 . . ?
C104 C114 C124 121.3(14) . . ?
C104 C114 H114 119.4 . . ?
C124 C114 H114 119.4 . . ?
C114 C124 C134 116.7(13) . . ?
C114 C124 H124 121.7 . . ?
C134 C124 H124 121.7 . . ?
C84 C134 C124 122.5(13) . . ?
C84 C134 C144 109.5(13) . . ?
C124 C134 C144 127.8(14) . . ?
N14 C144 C134 121.8(13) . . ?
N14 C144 C154 131.9(12) . . ?
C134 C144 C154 105.6(11) . . ?
N24 C154 C74 122.7(13) . . ?
N24 C154 C144 129.9(12) . . ?
C74 C154 C144 107.3(11) . . ?
O15 N15 C145 110.8(16) . . ?
O15 N15 Ni3 134.5(14) . . ?
C145 N15 Ni3 113.7(10) . . ?
C155 N25 C15 114.1(12) . . ?
C155 N25 Ni3 104.8(10) . . ?
C15 N25 Ni3 140.9(9) . . ?
C75 N35 C65 116.4(13) . . ?
N25 C15 C65 120.7(14) . . ?
N25 C15 C25 121.5(13) . . ?
C65 C15 C25 117.8(14) . . ?
C35 C25 C15 123.6(15) . . ?
C35 C25 H25 118.2 . . ?
C15 C25 H25 118.2 . . ?
C25 C35 C45 118.8(16) . . ?
C25 C35 H35 120.6 . . ?
C45 C35 H35 120.6 . . ?
C35 C45 C55 119.8(15) . . ?
C35 C45 H45 120.1 . . ?
C55 C45 H45 120.1 . . ?
C45 C55 C65 120.9(14) . . ?
C45 C55 H55 119.5 . . ?
C65 C55 H55 119.5 . . ?
N35 C65 C55 117.1(13) . . ?
N35 C65 C15 123.8(15) . . ?
C55 C65 C15 119.0(14) . . ?
N35 C75 C85 132.4(14) . . ?
N35 C75 C155 118.2(14) . . ?
C85 C75 C155 109.3(14) . . ?
C95 C85 C75 131.4(15) . . ?
C95 C85 C135 119.7(14) . . ?
C75 C85 C135 108.9(13) . . ?
C105 C95 C85 117.3(14) . . ?
C105 C95 H95 121.4 . . ?
C85 C95 H95 121.4 . . ?
C115 C105 C95 123.4(16) . . ?
C115 C105 H105 118.3 . . ?
C95 C105 H105 118.3 . . ?
C105 C115 C125 119.1(18) . . ?
C105 C115 H115 120.4 . . ?
C125 C115 H115 120.4 . . ?
C135 C125 C115 121.4(18) . . ?
C135 C125 H125 119.3 . . ?
C115 C125 H125 119.3 . . ?
C125 C135 C145 135.1(17) . . ?
C125 C135 C85 119.1(16) . . ?
C145 C135 C85 105.7(14) . . ?
C155 C145 C135 111.5(14) . . ?
C155 C145 N15 110.4(13) . . ?
C135 C145 N15 138.0(17) . . ?
N25 C155 C145 128.6(14) . . ?
N25 C155 C75 126.6(15) . . ?
C145 C155 C75 104.5(13) . . ?
N16 O16 Ni2 113.7(7) . . ?
O16 N16 C146 116.8(10) . . ?
O16 N16 Ni3 132.2(8) . . ?
C146 N16 Ni3 110.9(9) . . ?
C156 N26 C16 113.7(11) . . ?
C156 N26 Ni3 103.6(9) . . ?
C16 N26 Ni3 142.7(9) . . ?
C76 N36 C66 110.8(12) . . ?
C66 C16 N26 120.1(12) . . ?
C66 C16 C26 122.9(12) . . ?
N26 C16 C26 117.0(13) . . ?
C36 C26 C16 116.4(13) . . ?
C36 C26 H26 121.8 . . ?
C16 C26 H26 121.8 . . ?
C26 C36 C46 123.5(13) . . ?
C26 C36 H36 118.3 . . ?
C46 C36 H36 118.3 . . ?
C56 C46 C36 119.9(13) . . ?
C56 C46 H46 120.1 . . ?
C36 C46 H46 120.1 . . ?
C46 C56 C66 120.0(14) . . ?
C46 C56 H56 120.0 . . ?
C66 C56 H56 120.0 . . ?
N36 C66 C16 125.9(13) . . ?
N36 C66 C56 116.8(14) . . ?
C16 C66 C56 117.2(13) . . ?
N36 C76 C156 126.8(13) . . ?
N36 C76 C86 128.2(14) . . ?
C156 C76 C86 104.9(12) . . ?
C96 C86 C136 119.9(13) . . ?
C96 C86 C76 132.5(14) . . ?
C136 C86 C76 107.6(12) . . ?
C106 C96 C86 121.1(13) . . ?
C106 C96 H96 119.4 . . ?
C86 C96 H96 119.4 . . ?
C96 C106 C116 118.8(14) . . ?
C96 C106 H106 120.6 . . ?
C116 C106 H106 120.6 . . ?
C126 C116 C106 121.9(14) . . ?
C126 C116 H116 119.1 . . ?
C106 C116 H116 119.1 . . ?
C116 C126 C136 120.6(13) . . ?
C116 C126 H126 119.7 . . ?
C136 C126 H126 119.7 . . ?
C126 C136 C86 117.7(13) . . ?
C126 C136 C146 132.5(14) . . ?
C86 C136 C146 109.8(12) . . ?
N16 C146 C136 137.9(13) . . ?
N16 C146 C156 116.3(11) . . ?
C136 C146 C156 105.7(12) . . ?
N26 C156 C76 122.7(12) . . ?
N26 C156 C146 125.3(13) . . ?
C76 C156 C146 111.9(12) . . ?
N1E C1E C2E 173.2(16) . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
N2E C3E C4E 172(2) . . ?
C3M O3M H3M 109.5 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
C5E C6E H6E1 109.5 . . ?
C5E C6E H6E2 109.5 . . ?
H6E1 C6E H6E2 109.5 . . ?
C5E C6E H6E3 109.5 . . ?
H6E1 C6E H6E3 109.5 . . ?
H6E2 C6E H6E3 109.5 . . ?
N3E C5E C6E 178(2) . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?

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
O13 Ni2 O11 C11 -38.0(10) . . . . ?
N23 Ni2 O11 C11 -123.5(10) . . . . ?
O14 Ni2 O11 C11 42.5(10) . . . . ?
N24 Ni2 O11 C11 130.0(10) . . . . ?
O13 Ni1 O21 C11 42.5(9) . . . . ?
O12 Ni1 O21 C11 -57.4(15) . . . . ?
N22 Ni1 O21 C11 133.6(9) . . . . ?
O14 Ni1 O21 C11 -38.3(9) . . . . ?
Ni2 O11 C11 O21 3.6(19) . . . . ?
Ni2 O11 C11 C21 -177.5(8) . . . . ?
Ni1 O21 C11 O11 -5.9(19) . . . . ?
Ni1 O21 C11 C21 175.1(7) . . . . ?
O13 Ni1 O12 N12 79.7(9) . . . . ?
O21 Ni1 O12 N12 178.9(10) . . . . ?
N22 Ni1 O12 N12 -11.7(9) . . . . ?
O14 Ni1 O12 N12 159.2(10) . . . . ?
O13 Ni1 O12 Ni3 -84.5(4) . . . . ?
O21 Ni1 O12 Ni3 14.7(12) . . . . ?
N22 Ni1 O12 Ni3 -175.9(4) . . . . ?
O14 Ni1 O12 Ni3 -4.9(3) . . . . ?
N15 Ni3 O12 N12 107.3(8) . . . . ?
N16 Ni3 O12 N12 -76.2(8) . . . . ?
O14 Ni3 O12 N12 -161.2(8) . . . . ?
N26 Ni3 O12 N12 6.9(8) . . . . ?
N15 Ni3 O12 Ni1 -86.5(5) . . . . ?
N16 Ni3 O12 Ni1 90.0(4) . . . . ?
O14 Ni3 O12 Ni1 5.0(3) . . . . ?
N26 Ni3 O12 Ni1 173.1(4) . . . . ?
Ni1 O12 N12 C142 9.1(15) . . . . ?
Ni3 O12 N12 C142 171.3(7) . . . . ?
O13 Ni1 N22 C152 -84.4(8) . . . . ?
O21 Ni1 N22 C152 -173.8(8) . . . . ?
O12 Ni1 N22 C152 9.6(8) . . . . ?
O14 Ni1 N22 C152 -29.8(19) . . . . ?
O13 Ni1 N22 C12 86.6(10) . . . . ?
O21 Ni1 N22 C12 -2.8(10) . . . . ?
O12 Ni1 N22 C12 -179.4(10) . . . . ?
O14 Ni1 N22 C12 141.2(13) . . . . ?
C152 N22 C12 C22 -178.0(12) . . . . ?
Ni1 N22 C12 C22 11.2(18) . . . . ?
C152 N22 C12 C62 -0.8(17) . . . . ?
Ni1 N22 C12 C62 -171.6(8) . . . . ?
N22 C12 C22 C32 179.6(12) . . . . ?
C62 C12 C22 C32 2(2) . . . . ?
C12 C22 C32 C42 -1(2) . . . . ?
C22 C32 C42 C52 1(2) . . . . ?
C32 C42 C52 C62 -4(2) . . . . ?
C72 N32 C62 C52 -179.9(12) . . . . ?
C72 N32 C62 C12 -2.4(19) . . . . ?
C42 C52 C62 N32 -176.8(13) . . . . ?
C42 C52 C62 C12 6(2) . . . . ?
C22 C12 C62 N32 177.7(12) . . . . ?
N22 C12 C62 N32 0.5(19) . . . . ?
C22 C12 C62 C52 -5(2) . . . . ?
N22 C12 C62 C52 178.1(11) . . . . ?
C62 N32 C72 C82 -178.0(12) . . . . ?
C62 N32 C72 C152 4.5(19) . . . . ?
N32 C72 C82 C132 -177.9(13) . . . . ?
C152 C72 C82 C132 0.0(14) . . . . ?
N32 C72 C82 C92 9(2) . . . . ?
C152 C72 C82 C92 -172.7(12) . . . . ?
C132 C82 C92 C102 4.8(18) . . . . ?
C72 C82 C92 C102 177.0(12) . . . . ?
C82 C92 C102 C112 -3.0(19) . . . . ?
C92 C102 C112 C122 -0.2(19) . . . . ?
C102 C112 C122 C132 1(2) . . . . ?
C112 C122 C132 C82 0(2) . . . . ?
C112 C122 C132 C142 -177.1(12) . . . . ?
C92 C82 C132 C122 -4(2) . . . . ?
C72 C82 C132 C122 -177.4(13) . . . . ?
C92 C82 C132 C142 174.5(11) . . . . ?
C72 C82 C132 C142 0.6(14) . . . . ?
O12 N12 C142 C152 -2.5(19) . . . . ?
O12 N12 C142 C132 177.2(10) . . . . ?
C122 C132 C142 N12 -3(2) . . . . ?
C82 C132 C142 N12 179.2(11) . . . . ?
C122 C132 C142 C152 176.8(13) . . . . ?
C82 C132 C142 C152 -1.0(14) . . . . ?
C12 N22 C152 C142 179.8(12) . . . . ?
Ni1 N22 C152 C142 -8.4(17) . . . . ?
C12 N22 C152 C72 2.8(17) . . . . ?
Ni1 N22 C152 C72 174.6(8) . . . . ?
N12 C142 C152 N22 3(2) . . . . ?
C132 C142 C152 N22 -176.2(12) . . . . ?
N12 C142 C152 C72 -179.2(12) . . . . ?
C132 C142 C152 C72 1.0(13) . . . . ?
N32 C72 C152 N22 -4.9(19) . . . . ?
C82 C72 C152 N22 177.0(10) . . . . ?
N32 C72 C152 C142 177.4(12) . . . . ?
C82 C72 C152 C142 -0.6(14) . . . . ?
O21 Ni1 O13 N13 149.1(7) . . . . ?
O12 Ni1 O13 N13 -48.7(7) . . . . ?
N22 Ni1 O13 N13 44.1(8) . . . . ?
O14 Ni1 O13 N13 -124.4(8) . . . . ?
O21 Ni1 O13 Ni2 -70.5(4) . . . . ?
O12 Ni1 O13 Ni2 91.6(3) . . . . ?
N22 Ni1 O13 Ni2 -175.6(4) . . . . ?
O14 Ni1 O13 Ni2 15.9(3) . . . . ?
O11 Ni2 O13 N13 -148.7(7) . . . . ?
O16 Ni2 O13 N13 30.1(7) . . . . ?
N23 Ni2 O13 N13 -54.8(7) . . . . ?
O14 Ni2 O13 N13 123.5(7) . . . . ?
N24 Ni2 O13 N13 117.5(17) . . . . ?
O11 Ni2 O13 Ni1 71.6(4) . . . . ?
O16 Ni2 O13 Ni1 -109.5(4) . . . . ?
N23 Ni2 O13 Ni1 165.5(4) . . . . ?
O14 Ni2 O13 Ni1 -16.2(3) . . . . ?
N24 Ni2 O13 Ni1 -22.1(19) . . . . ?
Ni1 O13 N13 C143 170.9(8) . . . . ?
Ni2 O13 N13 C143 39.5(12) . . . . ?
O11 Ni2 N23 C153 133.6(9) . . . . ?
O16 Ni2 N23 C153 -47.5(9) . . . . ?
O13 Ni2 N23 C153 41.4(9) . . . . ?
O14 Ni2 N23 C153 35(2) . . . . ?
N24 Ni2 N23 C153 -136.9(8) . . . . ?
O11 Ni2 N23 C13 -67.3(11) . . . . ?
O16 Ni2 N23 C13 111.5(11) . . . . ?
O13 Ni2 N23 C13 -159.5(11) . . . . ?
O14 Ni2 N23 C13 -166.2(13) . . . . ?
N24 Ni2 N23 C13 22.2(12) . . . . ?
C153 N23 C13 C63 6.9(16) . . . . ?
Ni2 N23 C13 C63 -152.5(9) . . . . ?
C153 N23 C13 C23 -173.1(11) . . . . ?
Ni2 N23 C13 C23 27.5(17) . . . . ?
N23 C13 C23 C33 -178.1(11) . . . . ?
C63 C13 C23 C33 1.9(19) . . . . ?
C13 C23 C33 C43 1(2) . . . . ?
C23 C33 C43 C53 -1(2) . . . . ?
C33 C43 C53 C63 -2(2) . . . . ?
C73 N33 C63 C53 178.1(12) . . . . ?
C73 N33 C63 C13 -4.9(17) . . . . ?
C43 C53 C63 N33 -178.4(12) . . . . ?
C43 C53 C63 C13 4.5(19) . . . . ?
N23 C13 C63 N33 -1.5(19) . . . . ?
C23 C13 C63 N33 178.5(11) . . . . ?
N23 C13 C63 C53 175.5(11) . . . . ?
C23 C13 C63 C53 -4.5(18) . . . . ?
C63 N33 C73 C153 5.8(18) . . . . ?
C63 N33 C73 C83 179.8(11) . . . . ?
N33 C73 C83 C93 3(2) . . . . ?
C153 C73 C83 C93 178.1(13) . . . . ?
N33 C73 C83 C133 -178.6(12) . . . . ?
C153 C73 C83 C133 -3.7(14) . . . . ?
C133 C83 C93 C103 -0.8(19) . . . . ?
C73 C83 C93 C103 177.2(12) . . . . ?
C83 C93 C103 C113 0(2) . . . . ?
C93 C103 C113 C123 0(2) . . . . ?
C103 C113 C123 C133 0(2) . . . . ?
C113 C123 C133 C83 -1.4(19) . . . . ?
C113 C123 C133 C143 -177.7(12) . . . . ?
C93 C83 C133 C123 2(2) . . . . ?
C73 C83 C133 C123 -176.8(11) . . . . ?
C93 C83 C133 C143 178.7(11) . . . . ?
C73 C83 C133 C143 0.4(14) . . . . ?
O13 N13 C143 C133 177.6(10) . . . . ?
O13 N13 C143 C153 0.8(19) . . . . ?
C123 C133 C143 N13 2(2) . . . . ?
C83 C133 C143 N13 -174.5(12) . . . . ?
C123 C133 C143 C153 179.6(13) . . . . ?
C83 C133 C143 C153 2.9(14) . . . . ?
C13 N23 C153 C73 -6.3(17) . . . . ?
Ni2 N23 C153 C73 156.8(10) . . . . ?
C13 N23 C153 C143 173.1(12) . . . . ?
Ni2 N23 C153 C143 -23.8(16) . . . . ?
N33 C73 C153 N23 0(2) . . . . ?
C83 C73 C153 N23 -175.1(11) . . . . ?
N33 C73 C153 C143 -179.6(12) . . . . ?
C83 C73 C153 C143 5.4(14) . . . . ?
N13 C143 C153 N23 -7(2) . . . . ?
C133 C143 C153 N23 175.3(12) . . . . ?
N13 C143 C153 C73 172.0(12) . . . . ?
C133 C143 C153 C73 -5.2(14) . . . . ?
N15 Ni3 O14 N14 -27.7(8) . . . . ?
O12 Ni3 O14 N14 -120.5(7) . . . . ?
N16 Ni3 O14 N14 149.2(7) . . . . ?
N26 Ni3 O14 N14 179.5(14) . . . . ?
N25 Ni3 O14 N14 54.2(7) . . . . ?
N15 Ni3 O14 Ni2 -172.4(5) . . . . ?
O12 Ni3 O14 Ni2 94.8(4) . . . . ?
N16 Ni3 O14 Ni2 4.6(4) . . . . ?
N26 Ni3 O14 Ni2 34.9(17) . . . . ?
N25 Ni3 O14 Ni2 -90.5(5) . . . . ?
N15 Ni3 O14 Ni1 88.1(5) . . . . ?
O12 Ni3 O14 Ni1 -4.7(3) . . . . ?
N16 Ni3 O14 Ni1 -94.9(3) . . . . ?
N26 Ni3 O14 Ni1 -64.6(16) . . . . ?
N25 Ni3 O14 Ni1 170.0(4) . . . . ?
O11 Ni2 O14 N14 38.6(8) . . . . ?
O16 Ni2 O14 N14 -140.6(7) . . . . ?
O13 Ni2 O14 N14 131.4(8) . . . . ?
N23 Ni2 O14 N14 138.2(14) . . . . ?
N24 Ni2 O14 N14 -49.9(8) . . . . ?
O11 Ni2 O14 Ni3 178.5(4) . . . . ?
O16 Ni2 O14 Ni3 -0.7(4) . . . . ?
O13 Ni2 O14 Ni3 -88.7(4) . . . . ?
N23 Ni2 O14 Ni3 -81.9(16) . . . . ?
N24 Ni2 O14 Ni3 90.0(4) . . . . ?
O11 Ni2 O14 Ni1 -77.9(3) . . . . ?
O16 Ni2 O14 Ni1 102.9(3) . . . . ?
O13 Ni2 O14 Ni1 14.9(3) . . . . ?
N23 Ni2 O14 Ni1 21.7(16) . . . . ?
N24 Ni2 O14 Ni1 -166.4(4) . . . . ?
O13 Ni1 O14 N14 -142.2(7) . . . . ?
O21 Ni1 O14 N14 -52.6(7) . . . . ?
O12 Ni1 O14 N14 121.4(7) . . . . ?
N22 Ni1 O14 N14 162.1(13) . . . . ?
O13 Ni1 O14 Ni3 101.1(3) . . . . ?
O21 Ni1 O14 Ni3 -169.2(3) . . . . ?
O12 Ni1 O14 Ni3 4.7(3) . . . . ?
N22 Ni1 O14 Ni3 45.4(15) . . . . ?
O13 Ni1 O14 Ni2 -15.2(3) . . . . ?
O21 Ni1 O14 Ni2 74.5(3) . . . . ?
O12 Ni1 O14 Ni2 -111.5(3) . . . . ?
N22 Ni1 O14 Ni2 -70.8(15) . . . . ?
Ni3 O14 N14 C144 -103.1(10) . . . . ?
Ni2 O14 N14 C144 38.2(13) . . . . ?
Ni1 O14 N14 C144 146.8(8) . . . . ?
O11 Ni2 N24 C154 -56.6(9) . . . . ?
O16 Ni2 N24 C154 124.8(8) . . . . ?
O13 Ni2 N24 C154 38(2) . . . . ?
N23 Ni2 N24 C154 -150.3(8) . . . . ?
O14 Ni2 N24 C154 31.7(8) . . . . ?
O11 Ni2 N24 C14 121.1(11) . . . . ?
O16 Ni2 N24 C14 -57.5(11) . . . . ?
O13 Ni2 N24 C14 -144.7(16) . . . . ?
N23 Ni2 N24 C14 27.4(11) . . . . ?
O14 Ni2 N24 C14 -150.6(11) . . . . ?
C154 N24 C14 C24 -172.4(11) . . . . ?
Ni2 N24 C14 C24 10.0(18) . . . . ?
C154 N24 C14 C64 11.1(17) . . . . ?
Ni2 N24 C14 C64 -166.6(8) . . . . ?
N24 C14 C24 C34 -176.9(12) . . . . ?
C64 C14 C24 C34 -0.2(19) . . . . ?
C14 C24 C34 C44 2(2) . . . . ?
C24 C34 C44 C54 -5(2) . . . . ?
C34 C44 C54 C64 5(2) . . . . ?
C74 N34 C64 C54 175.6(12) . . . . ?
C74 N34 C64 C14 -2.0(19) . . . . ?
C44 C54 C64 N34 179.6(13) . . . . ?
C44 C54 C64 C14 -3(2) . . . . ?
N24 C14 C64 N34 -5.4(19) . . . . ?
C24 C14 C64 N34 177.9(11) . . . . ?
N24 C14 C64 C54 177.1(12) . . . . ?
C24 C14 C64 C54 0.4(19) . . . . ?
C64 N34 C74 C84 -178.5(12) . . . . ?
C64 N34 C74 C154 3.2(19) . . . . ?
N34 C74 C84 C94 4(3) . . . . ?
C154 C74 C84 C94 -177.5(13) . . . . ?
N34 C74 C84 C134 -179.3(13) . . . . ?
C154 C74 C84 C134 -0.9(15) . . . . ?
C134 C84 C94 C104 1(2) . . . . ?
C74 C84 C94 C104 177.0(14) . . . . ?
C84 C94 C104 C114 0(2) . . . . ?
C94 C104 C114 C124 -1(2) . . . . ?
C104 C114 C124 C134 2(2) . . . . ?
C94 C84 C134 C124 0(2) . . . . ?
C74 C84 C134 C124 -177.3(11) . . . . ?
C94 C84 C134 C144 174.7(11) . . . . ?
C74 C84 C134 C144 -2.4(15) . . . . ?
C114 C124 C134 C84 -1(2) . . . . ?
C114 C124 C134 C144 -175.0(12) . . . . ?
O14 N14 C144 C134 169.8(10) . . . . ?
O14 N14 C144 C154 1.3(19) . . . . ?
C84 C134 C144 N14 -166.6(12) . . . . ?
C124 C134 C144 N14 8(2) . . . . ?
C84 C134 C144 C154 4.6(14) . . . . ?
C124 C134 C144 C154 179.1(12) . . . . ?
C14 N24 C154 C74 -10.0(18) . . . . ?
Ni2 N24 C154 C74 168.1(9) . . . . ?
C14 N24 C154 C144 170.9(12) . . . . ?
Ni2 N24 C154 C144 -11.1(17) . . . . ?
N34 C74 C154 N24 3(2) . . . . ?
C84 C74 C154 N24 -175.6(11) . . . . ?
N34 C74 C154 C144 -177.7(12) . . . . ?
C84 C74 C154 C144 3.7(14) . . . . ?
N14 C144 C154 N24 -16(2) . . . . ?
C134 C144 C154 N24 174.2(12) . . . . ?
N14 C144 C154 C74 164.9(13) . . . . ?
C134 C144 C154 C74 -5.0(13) . . . . ?
O12 Ni3 N15 O15 -3.2(16) . . . . ?
O14 Ni3 N15 O15 -80.0(16) . . . . ?
N26 Ni3 N15 O15 93.7(16) . . . . ?
N25 Ni3 N15 O15 -175.2(16) . . . . ?
O12 Ni3 N15 C145 164.2(10) . . . . ?
O14 Ni3 N15 C145 87.4(10) . . . . ?
N26 Ni3 N15 C145 -98.9(10) . . . . ?
N25 Ni3 N15 C145 -7.7(10) . . . . ?
N15 Ni3 N25 C155 4.7(9) . . . . ?
N16 Ni3 N25 C155 -172.2(9) . . . . ?
O14 Ni3 N25 C155 -86.8(9) . . . . ?
N26 Ni3 N25 C155 104.4(9) . . . . ?
N15 Ni3 N25 C15 179.0(15) . . . . ?
N16 Ni3 N25 C15 2.1(14) . . . . ?
O14 Ni3 N25 C15 87.5(14) . . . . ?
N26 Ni3 N25 C15 -81.4(14) . . . . ?
C155 N25 C15 C65 3.2(18) . . . . ?
Ni3 N25 C15 C65 -170.7(10) . . . . ?
C155 N25 C15 C25 -176.8(12) . . . . ?
Ni3 N25 C15 C25 9(2) . . . . ?
N25 C15 C25 C35 179.9(13) . . . . ?
C65 C15 C25 C35 0(2) . . . . ?
C15 C25 C35 C45 1(2) . . . . ?
C25 C35 C45 C55 -3(2) . . . . ?
C35 C45 C55 C65 5(2) . . . . ?
C75 N35 C65 C55 177.3(12) . . . . ?
C75 N35 C65 C15 1(2) . . . . ?
C45 C55 C65 N35 178.8(12) . . . . ?
C45 C55 C65 C15 -5(2) . . . . ?
N25 C15 C65 N35 -2(2) . . . . ?
C25 C15 C65 N35 178.3(12) . . . . ?
N25 C15 C65 C55 -178.0(12) . . . . ?
C25 C15 C65 C55 2.0(19) . . . . ?
C65 N35 C75 C85 178.9(14) . . . . ?
C65 N35 C75 C155 -1.7(18) . . . . ?
N35 C75 C85 C95 -2(3) . . . . ?
C155 C75 C85 C95 178.2(13) . . . . ?
N35 C75 C85 C135 -179.0(14) . . . . ?
C155 C75 C85 C135 1.5(16) . . . . ?
C75 C85 C95 C105 -177.6(14) . . . . ?
C135 C85 C95 C105 -1(2) . . . . ?
C85 C95 C105 C115 1(2) . . . . ?
C95 C105 C115 C125 -1(3) . . . . ?
C105 C115 C125 C135 -1(2) . . . . ?
C115 C125 C135 C145 176.7(16) . . . . ?
C115 C125 C135 C85 1(2) . . . . ?
C95 C85 C135 C125 0(2) . . . . ?
C75 C85 C135 C125 177.2(13) . . . . ?
C95 C85 C135 C145 -176.9(12) . . . . ?
C75 C85 C135 C145 0.3(16) . . . . ?
C125 C135 C145 C155 -178.2(17) . . . . ?
C85 C135 C145 C155 -2.1(17) . . . . ?
C125 C135 C145 N15 5(3) . . . . ?
C85 C135 C145 N15 -179.1(16) . . . . ?
O15 N15 C145 C155 179.5(12) . . . . ?
Ni3 N15 C145 C155 9.1(15) . . . . ?
O15 N15 C145 C135 -3(3) . . . . ?
Ni3 N15 C145 C135 -173.8(15) . . . . ?
C15 N25 C155 C145 -176.9(14) . . . . ?
Ni3 N25 C155 C145 -0.9(18) . . . . ?
C15 N25 C155 C75 -4(2) . . . . ?
Ni3 N25 C155 C75 171.7(11) . . . . ?
C135 C145 C155 N25 176.7(13) . . . . ?
N15 C145 C155 N25 -5(2) . . . . ?
C135 C145 C155 C75 2.9(16) . . . . ?
N15 C145 C155 C75 -179.2(11) . . . . ?
N35 C75 C155 N25 4(2) . . . . ?
C85 C75 C155 N25 -176.6(13) . . . . ?
N35 C75 C155 C145 177.8(13) . . . . ?
C85 C75 C155 C145 -2.6(15) . . . . ?
O13 Ni2 O16 N16 74.1(7) . . . . ?
N23 Ni2 O16 N16 159.5(7) . . . . ?
O14 Ni2 O16 N16 -6.4(7) . . . . ?
N24 Ni2 O16 N16 -93.9(7) . . . . ?
Ni2 O16 N16 C146 -163.6(8) . . . . ?
Ni2 O16 N16 Ni3 13.9(11) . . . . ?
O12 Ni3 N16 O16 -89.0(10) . . . . ?
O14 Ni3 N16 O16 -12.2(9) . . . . ?
N26 Ni3 N16 O16 174.7(10) . . . . ?
N25 Ni3 N16 O16 82.8(10) . . . . ?
O12 Ni3 N16 C146 88.7(8) . . . . ?
O14 Ni3 N16 C146 165.4(8) . . . . ?
N26 Ni3 N16 C146 -7.7(8) . . . . ?
N25 Ni3 N16 C146 -99.6(8) . . . . ?
N15 Ni3 N26 C156 -176.7(9) . . . . ?
O12 Ni3 N26 C156 -82.3(8) . . . . ?
N16 Ni3 N26 C156 6.0(8) . . . . ?
O14 Ni3 N26 C156 -24(2) . . . . ?
N25 Ni3 N26 C156 101.3(8) . . . . ?
N15 Ni3 N26 C16 2.6(14) . . . . ?
O12 Ni3 N26 C16 97.0(13) . . . . ?
N16 Ni3 N26 C16 -174.7(13) . . . . ?
O14 Ni3 N26 C16 154.9(13) . . . . ?
N25 Ni3 N26 C16 -79.5(13) . . . . ?
C156 N26 C16 C66 -0.6(16) . . . . ?
Ni3 N26 C16 C66 -179.8(10) . . . . ?
C156 N26 C16 C26 -179.3(11) . . . . ?
Ni3 N26 C16 C26 1.5(19) . . . . ?
C66 C16 C26 C36 -3.0(19) . . . . ?
N26 C16 C26 C36 175.7(10) . . . . ?
C16 C26 C36 C46 2.4(19) . . . . ?
C26 C36 C46 C56 0(2) . . . . ?
C36 C46 C56 C66 -2(2) . . . . ?
C76 N36 C66 C16 1.5(18) . . . . ?
C76 N36 C66 C56 179.1(11) . . . . ?
N26 C16 C66 N36 0(2) . . . . ?
C26 C16 C66 N36 178.5(12) . . . . ?
N26 C16 C66 C56 -177.7(11) . . . . ?
C26 C16 C66 C56 1.0(19) . . . . ?
C46 C56 C66 N36 -176.0(12) . . . . ?
C46 C56 C66 C16 1.8(19) . . . . ?
C66 N36 C76 C156 -2.3(18) . . . . ?
C66 N36 C76 C86 -178.8(12) . . . . ?
N36 C76 C86 C96 -6(2) . . . . ?
C156 C76 C86 C96 176.4(13) . . . . ?
N36 C76 C86 C136 176.2(11) . . . . ?
C156 C76 C86 C136 -0.9(14) . . . . ?
C136 C86 C96 C106 -1(2) . . . . ?
C76 C86 C96 C106 -177.8(13) . . . . ?
C86 C96 C106 C116 0(2) . . . . ?
C96 C106 C116 C126 0(2) . . . . ?
C106 C116 C126 C136 0(2) . . . . ?
C116 C126 C136 C86 -1.0(19) . . . . ?
C116 C126 C136 C146 178.4(13) . . . . ?
C96 C86 C136 C126 1.2(19) . . . . ?
C76 C86 C136 C126 178.9(10) . . . . ?
C96 C86 C136 C146 -178.3(11) . . . . ?
C76 C86 C136 C146 -0.6(15) . . . . ?
O16 N16 C146 C136 1(2) . . . . ?
Ni3 N16 C146 C136 -176.7(13) . . . . ?
O16 N16 C146 C156 -174.4(10) . . . . ?
Ni3 N16 C146 C156 7.6(13) . . . . ?
C126 C136 C146 N16 6(3) . . . . ?
C86 C136 C146 N16 -174.2(14) . . . . ?
C126 C136 C146 C156 -177.6(13) . . . . ?
C86 C136 C146 C156 1.8(14) . . . . ?
C16 N26 C156 C76 -0.1(17) . . . . ?
Ni3 N26 C156 C76 179.4(9) . . . . ?
C16 N26 C156 C146 176.3(11) . . . . ?
Ni3 N26 C156 C146 -4.2(14) . . . . ?
N36 C76 C156 N26 2(2) . . . . ?
C86 C76 C156 N26 178.9(11) . . . . ?
N36 C76 C156 C146 -175.0(12) . . . . ?
C86 C76 C156 C146 2.1(14) . . . . ?
N16 C146 C156 N26 -2.2(19) . . . . ?
C136 C146 C156 N26 -179.2(12) . . . . ?
N16 C146 C156 C76 174.5(11) . . . . ?
C136 C146 C156 C76 -2.5(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.867
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.094
# start Validation Reply Form
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections too Low .... 22 Perc.
RESPONSE: All needle crystals were very thin and gave weak diffraction.
;

data_global
# end Validation Reply Form

# Attachment '2.cif'


data_at488a
#TrackingRef '2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H66 N18 Ni6 O16, 1.5(C H4 O), 1.3(H2 O)'
_chemical_formula_sum            'C101.50 H74.60 N18 Ni6 O18.80'
_chemical_formula_weight         2199.45

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   17.036(7)
_cell_length_b                   17.422(7)
_cell_length_c                   19.400(8)
_cell_angle_alpha                64.27(4)
_cell_angle_beta                 77.69(3)
_cell_angle_gamma                63.98(4)
_cell_volume                     4659(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5885
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   
;
CrysAlis RED, Agilent Technologies, 2010
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35182
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.2869
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         25.50
_reflns_number_total             17223
_reflns_number_gt                5626
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Agilent Technologies, 2010'
_computing_cell_refinement       'CrysAlis RED, Agilent Technologies, 2010'
_computing_data_reduction        'CrysAlis RED, Agilent Technologies, 2010'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)]'
_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         17223
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2115
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_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
Ni1 Ni 0.29362(5) 0.26120(6) 0.24444(5) 0.0408(3) Uani 1 1 d . A .
Ni2 Ni 0.16675(5) 0.42791(5) 0.28586(5) 0.0345(2) Uani 1 1 d . A .
Ni3 Ni 0.41159(5) 0.38341(6) 0.23591(5) 0.0494(3) Uani 1 1 d . . .
Ni4 Ni 0.48010(5) 0.22326(6) 0.17876(5) 0.0442(3) Uani 1 1 d . . .
Ni5 Ni 0.25891(5) 0.10014(6) 0.25276(5) 0.0411(3) Uani 1 1 d . A .
Ni6 Ni 0.09424(5) 0.24545(6) 0.28160(5) 0.0398(3) Uani 1 1 d . A .
O11 O 0.0563(2) 0.2997(3) 0.3625(2) 0.0383(12) Uani 1 1 d . . .
N11 N 0.0937(3) 0.3526(3) 0.3638(3) 0.0313(15) Uani 1 1 d . . .
N21 N 0.1631(3) 0.4654(3) 0.3777(3) 0.0326(15) Uani 1 1 d . . .
N31 N 0.1335(3) 0.4630(3) 0.5332(3) 0.0370(15) Uani 1 1 d . . .
C11 C 0.1937(4) 0.5118(4) 0.4017(4) 0.0348(18) Uani 1 1 d . . .
C21 C 0.2421(4) 0.5643(4) 0.3483(4) 0.0382(19) Uani 1 1 d . . .
H21 H 0.2522 0.5668 0.2974 0.046 Uiso 1 1 calc R . .
C31 C 0.2741(4) 0.6108(4) 0.3690(4) 0.046(2) Uani 1 1 d . . .
H31 H 0.3066 0.6445 0.3331 0.055 Uiso 1 1 calc R . .
C41 C 0.2583(4) 0.6082(5) 0.4440(4) 0.049(2) Uani 1 1 d . . .
H41 H 0.2796 0.6413 0.4581 0.059 Uiso 1 1 calc R . .
C51 C 0.2128(4) 0.5589(4) 0.4970(4) 0.044(2) Uani 1 1 d . . .
H51 H 0.2034 0.5571 0.5477 0.053 Uiso 1 1 calc R . .
C61 C 0.1798(4) 0.5105(4) 0.4762(4) 0.0362(19) Uani 1 1 d . . .
C71 C 0.1054(4) 0.4196(4) 0.5101(4) 0.0330(18) Uani 1 1 d . . .
C81 C 0.0563(4) 0.3620(4) 0.5527(4) 0.0288(17) Uani 1 1 d . . .
C91 C 0.0253(4) 0.3381(4) 0.6270(4) 0.0359(19) Uani 1 1 d . . .
H91 H 0.0363 0.3597 0.6598 0.043 Uiso 1 1 calc R . .
C101 C -0.0219(4) 0.2827(4) 0.6546(4) 0.052(2) Uani 1 1 d . . .
H101 H -0.0450 0.2684 0.7057 0.062 Uiso 1 1 calc R . .
C111 C -0.0355(4) 0.2482(4) 0.6087(4) 0.0424(19) Uani 1 1 d . . .
H111 H -0.0672 0.2094 0.6287 0.051 Uiso 1 1 calc R . .
C121 C -0.0030(4) 0.2695(4) 0.5319(4) 0.0365(18) Uani 1 1 d . . .
H121 H -0.0118 0.2449 0.5003 0.044 Uiso 1 1 calc R . .
C131 C 0.0425(4) 0.3281(4) 0.5041(4) 0.0355(18) Uani 1 1 d . . .
C141 C 0.0828(4) 0.3622(4) 0.4289(4) 0.0294(17) Uani 1 1 d . . .
C151 C 0.1198(4) 0.4210(4) 0.4342(4) 0.0284(17) Uani 1 1 d . . .
O12 O 0.2761(2) 0.3080(3) 0.3311(2) 0.0393(13) Uani 1 1 d . . .
N12 N 0.3393(3) 0.3349(4) 0.3301(3) 0.0444(17) Uani 1 1 d . A .
N22 N 0.4522(3) 0.4115(4) 0.3190(4) 0.0470(18) Uani 1 1 d . A .
N32 N 0.4786(4) 0.4019(4) 0.4676(4) 0.059(2) Uani 1 1 d . . .
C12 C 0.5029(5) 0.4512(5) 0.3290(6) 0.053(2) Uani 1 1 d . . .
C22 C 0.5414(4) 0.4983(5) 0.2621(5) 0.064(2) Uani 1 1 d . A .
H22 H 0.5333 0.5019 0.2137 0.076 Uiso 1 1 calc R . .
C32 C 0.5929(5) 0.5406(5) 0.2690(6) 0.080(3) Uani 1 1 d . . .
H32 H 0.6194 0.5732 0.2246 0.095 Uiso 1 1 calc R A .
C42 C 0.6047(5) 0.5343(6) 0.3404(6) 0.083(3) Uani 1 1 d . A .
H42 H 0.6403 0.5612 0.3449 0.099 Uiso 1 1 calc R . .
C52 C 0.5666(5) 0.4911(5) 0.4015(5) 0.072(3) Uani 1 1 d . . .
H62 H 0.5736 0.4904 0.4490 0.086 Uiso 1 1 calc R A .
C62 C 0.5157(5) 0.4455(5) 0.4011(6) 0.055(2) Uani 1 1 d . A .
C72 C 0.4332(4) 0.3637(5) 0.4571(5) 0.045(2) Uani 1 1 d . . .
C82 C 0.3828(4) 0.3128(5) 0.5163(5) 0.045(2) Uani 1 1 d . . .
C92 C 0.3733(5) 0.2875(5) 0.5927(5) 0.051(2) Uani 1 1 d . . .
H92 H 0.4027 0.3022 0.6186 0.061 Uiso 1 1 calc R . .
C102 C 0.3202(5) 0.2399(5) 0.6330(4) 0.055(2) Uani 1 1 d . . .
H102 H 0.3125 0.2229 0.6868 0.066 Uiso 1 1 calc R . .
C112 C 0.2783(4) 0.2167(4) 0.5965(4) 0.047(2) Uani 1 1 d . . .
H112 H 0.2424 0.1838 0.6258 0.056 Uiso 1 1 calc R . .
C122 C 0.2872(4) 0.2399(4) 0.5189(5) 0.041(2) Uani 1 1 d . . .
H122 H 0.2588 0.2223 0.4946 0.049 Uiso 1 1 calc R . .
C132 C 0.3389(4) 0.2901(4) 0.4762(5) 0.046(2) Uani 1 1 d . A .
C142 C 0.3606(4) 0.3265(5) 0.3932(5) 0.039(2) Uani 1 1 d . . .
C152 C 0.4206(4) 0.3691(5) 0.3852(5) 0.040(2) Uani 1 1 d . A .
O13 O 0.5007(9) 0.2640(11) 0.2513(7) 0.027(3) Uani 0.50 1 d P A 1
N13 N 0.5514(17) 0.2137(17) 0.3177(18) 0.033(6) Uani 0.50 1 d P A 1
O131 O 0.5219(19) 0.255(2) 0.2951(17) 0.068(8) Uani 0.50 1 d P A 2
N131 N 0.5456(13) 0.2038(15) 0.2607(14) 0.074(6) Uani 0.50 1 d P A 2
N23 N 0.5995(4) 0.1098(4) 0.1930(5) 0.071(2) Uani 1 1 d . A .
N33 N 0.7677(4) -0.0427(4) 0.2303(5) 0.081(3) Uani 1 1 d . . .
C13 C 0.6407(5) 0.0584(6) 0.1458(6) 0.074(3) Uani 1 1 d . . .
C23 C 0.6075(5) 0.0756(5) 0.0755(5) 0.074(3) Uani 1 1 d . A .
H23 H 0.5518 0.1242 0.0602 0.089 Uiso 1 1 calc R . .
C33 C 0.6502(5) 0.0274(6) 0.0292(5) 0.092(3) Uani 1 1 d . . .
H33 H 0.6250 0.0414 -0.0162 0.110 Uiso 1 1 calc R A .
C43 C 0.7347(6) -0.0451(5) 0.0525(5) 0.080(3) Uani 1 1 d . A .
H43 H 0.7669 -0.0784 0.0207 0.096 Uiso 1 1 calc R . .
C53 C 0.7699(5) -0.0676(6) 0.1184(6) 0.087(3) Uani 1 1 d . . .
H53 H 0.8249 -0.1178 0.1329 0.104 Uiso 1 1 calc R A .
C63 C 0.7259(5) -0.0172(5) 0.1668(6) 0.070(3) Uani 1 1 d . A .
C73 C 0.7252(5) 0.0114(6) 0.2689(6) 0.074(2) Uani 1 1 d . . .
C83 C 0.7507(5) 0.0076(5) 0.3373(6) 0.081(3) Uani 1 1 d . . .
C93 C 0.8275(6) -0.0500(6) 0.3773(5) 0.093(3) Uani 1 1 d . . .
H93 H 0.8713 -0.0992 0.3642 0.112 Uiso 1 1 calc R . .
C103 C 0.8366(5) -0.0328(6) 0.4351(6) 0.097(3) Uani 1 1 d . . .
H103 H 0.8891 -0.0703 0.4628 0.116 Uiso 1 1 calc R . .
C113 C 0.7716(7) 0.0391(7) 0.4576(6) 0.126(4) Uani 1 1 d . . .
H113 H 0.7802 0.0489 0.4995 0.151 Uiso 1 1 calc R . .
C123 C 0.6912(7) 0.0975(6) 0.4140(7) 0.126(4) Uani 1 1 d . . .
H123 H 0.6454 0.1440 0.4290 0.151 Uiso 1 1 calc R . .
C133 C 0.6822(7) 0.0848(7) 0.3514(7) 0.089(3) Uani 1 1 d . A .
C143 C 0.6162(6) 0.1351(7) 0.2984(7) 0.087(4) Uani 1 1 d . . .
C153 C 0.6441(6) 0.0868(6) 0.2498(6) 0.074(2) Uani 1 1 d . A .
O14 O 0.1418(3) 0.1810(3) 0.2052(2) 0.0528(15) Uani 1 1 d . . .
N14 N 0.0870(3) 0.1492(4) 0.1981(3) 0.0494(17) Uani 1 1 d . . .
N24 N 0.2867(3) 0.0119(3) 0.1970(3) 0.0447(17) Uani 1 1 d . . .
N34 N 0.2876(4) -0.1431(4) 0.1751(3) 0.0550(18) Uani 1 1 d . . .
C14 C 0.3639(5) -0.0589(5) 0.1886(4) 0.047(2) Uani 1 1 d . . .
C24 C 0.4468(5) -0.0535(5) 0.1854(4) 0.061(2) Uani 1 1 d . . .
H24 H 0.4483 -0.0033 0.1921 0.074 Uiso 1 1 calc R . .
C34 C 0.5220(5) -0.1183(5) 0.1731(4) 0.074(3) Uani 1 1 d . . .
H34 H 0.5754 -0.1117 0.1693 0.089 Uiso 1 1 calc R . .
C44 C 0.5234(5) -0.1940(5) 0.1656(4) 0.081(3) Uani 1 1 d . . .
H44 H 0.5775 -0.2399 0.1586 0.098 Uiso 1 1 calc R . .
C54 C 0.4449(5) -0.2037(5) 0.1684(4) 0.077(3) Uani 1 1 d . . .
H54 H 0.4464 -0.2564 0.1638 0.093 Uiso 1 1 calc R . .
C64 C 0.3632(5) -0.1348(5) 0.1781(4) 0.056(2) Uani 1 1 d . . .
C74 C 0.2166(5) -0.0744(5) 0.1801(4) 0.044(2) Uani 1 1 d . . .
C84 C 0.1261(5) -0.0606(5) 0.1800(4) 0.046(2) Uani 1 1 d . . .
C94 C 0.0913(5) -0.1165(5) 0.1743(4) 0.058(2) Uani 1 1 d . . .
H94 H 0.1282 -0.1732 0.1686 0.070 Uiso 1 1 calc R . .
C104 C 0.0020(5) -0.0871(6) 0.1770(4) 0.063(2) Uani 1 1 d . . .
H104 H -0.0232 -0.1254 0.1757 0.075 Uiso 1 1 calc R . .
C114 C -0.0534(5) -0.0004(5) 0.1818(4) 0.060(2) Uani 1 1 d . . .
H114 H -0.1150 0.0197 0.1815 0.072 Uiso 1 1 calc R . .
C124 C -0.0189(5) 0.0538(5) 0.1869(4) 0.053(2) Uani 1 1 d . . .
H124 H -0.0559 0.1113 0.1912 0.064 Uiso 1 1 calc R . .
C134 C 0.0700(5) 0.0244(5) 0.1858(4) 0.045(2) Uani 1 1 d . . .
C144 C 0.1249(4) 0.0667(5) 0.1919(4) 0.050(2) Uani 1 1 d . . .
C154 C 0.2165(5) 0.0038(4) 0.1897(4) 0.0394(19) Uani 1 1 d . . .
O15 O 0.1823(3) 0.3817(2) 0.2007(2) 0.0372(12) Uani 1 1 d . . .
N15 N 0.1130(4) 0.3614(4) 0.2043(3) 0.0384(16) Uani 1 1 d . A .
N25 N -0.0303(4) 0.3231(5) 0.2258(4) 0.061(2) Uani 1 1 d . . .
N35 N -0.1706(5) 0.4702(5) 0.1247(5) 0.090(3) Uani 1 1 d . . .
C15 C -0.1092(6) 0.3147(6) 0.2283(5) 0.074(3) Uani 1 1 d . . .
C25 C -0.1188(6) 0.2341(7) 0.2791(7) 0.128(4) Uani 1 1 d . . .
H25 H -0.0740 0.1850 0.3132 0.153 Uiso 1 1 calc R . .
C35 C -0.1989(7) 0.2283(7) 0.2780(6) 0.141(5) Uani 1 1 d . . .
H35 H -0.2051 0.1716 0.3098 0.169 Uiso 1 1 calc R . .
C45 C -0.2669(7) 0.2984(8) 0.2344(8) 0.170(7) Uani 1 1 d . . .
H45 H -0.3214 0.2929 0.2412 0.204 Uiso 1 1 calc R . .
C55 C -0.2579(6) 0.3773(7) 0.1805(6) 0.111(4) Uani 1 1 d . . .
H55 H -0.3039 0.4231 0.1464 0.134 Uiso 1 1 calc R . .
C65 C -0.1769(6) 0.3920(8) 0.1750(8) 0.110(5) Uani 1 1 d . . .
C75 C -0.0910(6) 0.4715(7) 0.1207(5) 0.065(3) Uani 1 1 d . . .
C85 C -0.0593(7) 0.5401(7) 0.0693(5) 0.065(3) Uani 1 1 d . . .
C95 C -0.0973(8) 0.6241(8) 0.0115(6) 0.107(4) Uani 1 1 d . . .
H95 H -0.1566 0.6474 -0.0007 0.128 Uiso 1 1 calc R . .
C105 C -0.0452(10) 0.6743(9) -0.0290(7) 0.129(6) Uani 1 1 d . . .
H105 H -0.0695 0.7313 -0.0710 0.155 Uiso 1 1 calc R . .
C115 C 0.0388(7) 0.6450(8) -0.0108(6) 0.097(4) Uani 1 1 d . . .
H115 H 0.0715 0.6819 -0.0393 0.116 Uiso 1 1 calc R . .
C125 C 0.0769(6) 0.5608(6) 0.0497(5) 0.074(3) Uani 1 1 d . . .
H125 H 0.1360 0.5394 0.0618 0.089 Uiso 1 1 calc R . .
C135 C 0.0286(6) 0.5095(6) 0.0912(5) 0.057(2) Uani 1 1 d . A .
C145 C 0.0517(5) 0.4198(5) 0.1559(4) 0.043(2) Uani 1 1 d . . .
C155 C -0.0234(6) 0.3989(6) 0.1702(5) 0.049(2) Uani 1 1 d . A .
O16 O 0.3133(3) 0.5091(2) 0.1951(2) 0.0423(12) Uani 1 1 d . A .
N16 N 0.2307(4) 0.5165(4) 0.2094(3) 0.0389(16) Uani 1 1 d . . .
N26 N 0.0514(3) 0.5496(3) 0.2335(3) 0.0311(14) Uani 1 1 d . . .
N36 N -0.0538(4) 0.7327(3) 0.1289(3) 0.0415(16) Uani 1 1 d . A .
C16 C -0.0396(4) 0.5801(5) 0.2297(4) 0.0341(18) Uani 1 1 d . A .
C26 C -0.0803(4) 0.5192(4) 0.2770(4) 0.0354(18) Uani 1 1 d . . .
H26 H -0.0466 0.4601 0.3128 0.042 Uiso 1 1 calc R A .
C36 C -0.1670(4) 0.5438(4) 0.2721(4) 0.0408(19) Uani 1 1 d . A .
H36 H -0.1936 0.5016 0.3035 0.049 Uiso 1 1 calc R . .
C46 C -0.2173(4) 0.6323(5) 0.2202(4) 0.051(2) Uani 1 1 d . . .
H46 H -0.2780 0.6500 0.2164 0.061 Uiso 1 1 calc R A .
C56 C -0.1783(5) 0.6928(5) 0.1752(4) 0.055(2) Uani 1 1 d . A .
H56 H -0.2132 0.7526 0.1411 0.066 Uiso 1 1 calc R . .
C66 C -0.0880(5) 0.6694(5) 0.1776(4) 0.041(2) Uani 1 1 d . . .
C76 C 0.0307(5) 0.7029(5) 0.1329(4) 0.0365(18) Uani 1 1 d . . .
C86 C 0.0898(5) 0.7460(5) 0.0881(4) 0.041(2) Uani 1 1 d . A .
C96 C 0.0764(5) 0.8314(5) 0.0313(4) 0.056(2) Uani 1 1 d . . .
H96 H 0.0191 0.8729 0.0136 0.067 Uiso 1 1 calc R A .
C106 C 0.1466(6) 0.8582(5) -0.0010(4) 0.068(2) Uani 1 1 d . A .
H106 H 0.1367 0.9181 -0.0399 0.082 Uiso 1 1 calc R . .
C116 C 0.2309(5) 0.7974(6) 0.0238(4) 0.067(2) Uani 1 1 d . . .
H116 H 0.2781 0.8163 0.0016 0.081 Uiso 1 1 calc R A .
C126 C 0.2471(5) 0.7092(5) 0.0805(4) 0.049(2) Uani 1 1 d . A .
H126 H 0.3049 0.6675 0.0969 0.059 Uiso 1 1 calc R . .
C136 C 0.1768(5) 0.6839(5) 0.1124(4) 0.0407(19) Uani 1 1 d . . .
C146 C 0.1727(5) 0.5983(5) 0.1720(4) 0.0360(19) Uani 1 1 d . A .
C156 C 0.0820(5) 0.6104(5) 0.1843(4) 0.0324(18) Uani 1 1 d . A .
O17 O 0.4936(3) 0.4198(3) 0.1467(2) 0.0561(15) Uani 1 1 d . A .
O27 O 0.5352(2) 0.3086(3) 0.0978(2) 0.0432(13) Uani 1 1 d . A .
C17 C 0.5369(4) 0.3783(5) 0.1028(4) 0.050(2) Uani 1 1 d . . .
C27 C 0.6005(4) 0.4148(4) 0.0447(3) 0.062(2) Uani 1 1 d . A .
H271 H 0.6606 0.3707 0.0591 0.093 Uiso 1 1 calc R . .
H272 H 0.5919 0.4747 0.0436 0.093 Uiso 1 1 calc R . .
H273 H 0.5901 0.4224 -0.0061 0.093 Uiso 1 1 calc R . .
O18 O 0.4128(3) 0.1476(3) 0.2805(2) 0.0446(14) Uani 1 1 d . A .
O28 O 0.3733(3) 0.0312(3) 0.3036(2) 0.0506(14) Uani 1 1 d . A .
C18 C 0.4230(5) 0.0623(5) 0.3107(4) 0.049(2) Uani 1 1 d . . .
C28 C 0.5000(4) -0.0054(4) 0.3613(4) 0.068(2) Uani 1 1 d . A .
H181 H 0.5480 -0.0363 0.3321 0.103 Uiso 1 1 calc R . .
H182 H 0.4831 -0.0518 0.4050 0.103 Uiso 1 1 calc R . .
H183 H 0.5191 0.0277 0.3797 0.103 Uiso 1 1 calc R . .
O19 O 0.2978(3) 0.2067(3) 0.1682(2) 0.0388(13) Uani 1 1 d . . .
O29 O 0.4249(3) 0.2043(3) 0.1073(2) 0.0473(13) Uani 1 1 d . A .
C19 C 0.3522(5) 0.1979(5) 0.1132(4) 0.044(2) Uani 1 1 d . A .
C29 C 0.3332(4) 0.1806(4) 0.0505(3) 0.058(2) Uani 1 1 d . . .
H291 H 0.2815 0.1654 0.0650 0.087 Uiso 1 1 calc R A .
H292 H 0.3834 0.1287 0.0423 0.087 Uiso 1 1 calc R . .
H293 H 0.3224 0.2363 0.0032 0.087 Uiso 1 1 calc R . .
O01 O 0.2004(3) 0.0188(3) 0.3374(2) 0.0415(13) Uani 1 1 d . . .
O02 O 0.0738(3) 0.1297(3) 0.3566(2) 0.0492(13) Uani 1 1 d . . .
C01 C 0.1248(5) 0.0451(5) 0.3648(4) 0.055(2) Uani 1 1 d . A .
C02 C 0.0833(4) -0.0256(4) 0.4084(4) 0.064(2) Uani 1 1 d . . .
H021 H 0.0388 -0.0152 0.3770 0.097 Uiso 1 1 calc R A .
H022 H 0.0560 -0.0186 0.4564 0.097 Uiso 1 1 calc R . .
H023 H 0.1284 -0.0884 0.4198 0.097 Uiso 1 1 calc R . .
O1A O 0.3706(3) 0.3298(3) 0.1830(2) 0.0474(13) Uani 1 1 d . A .
C1A C 0.3363(5) 0.3956(5) 0.1038(5) 0.099(3) Uani 1 1 d . . .
H1AA H 0.3847 0.3900 0.0660 0.149 Uiso 1 1 calc R A .
H1AB H 0.3092 0.4593 0.1013 0.149 Uiso 1 1 calc R . .
H1AC H 0.2927 0.3802 0.0928 0.149 Uiso 1 1 calc R . .
O1B O 0.2229(2) 0.1869(3) 0.3062(2) 0.0345(12) Uani 1 1 d . . .
C1B C 0.2398(4) 0.1425(5) 0.3867(4) 0.080(3) Uani 1 1 d . A .
H1BA H 0.2515 0.0766 0.4047 0.120 Uiso 1 1 calc R . .
H1BB H 0.1887 0.1717 0.4147 0.120 Uiso 1 1 calc R . .
H1BC H 0.2907 0.1490 0.3957 0.120 Uiso 1 1 calc R . .
O1M O 0.2906(3) -0.1729(3) 0.3734(4) 0.112(2) Uani 1 1 d . . .
H3M H 0.2739 -0.1161 0.3456 0.168 Uiso 1 1 calc R . .
C1M C 0.3773(4) -0.2070(5) 0.3943(4) 0.106(3) Uani 1 1 d . . .
H1M1 H 0.4093 -0.1749 0.3521 0.158 Uiso 1 1 calc R . .
H1M2 H 0.4055 -0.2736 0.4056 0.158 Uiso 1 1 calc R . .
H1M3 H 0.3777 -0.1964 0.4399 0.158 Uiso 1 1 calc R . .
O1W O 0.542(2) 0.669(2) 0.0591(17) 0.055(10) Uiso 0.15 1 d P . .
O2W O 0.6659(4) 0.6333(4) 0.0906(4) 0.046(2) Uani 0.60 1 d P . .
O3W O 0.5954(13) 0.6320(12) 0.0676(10) 0.049(6) Uiso 0.25 1 d P . .
O4W O 0.4882(9) 0.6425(9) 0.0677(7) 0.050(4) Uiso 0.30 1 d P . .
O2M O -0.1353(6) 0.3335(7) 0.3830(5) 0.105(4) Uani 0.50 1 d P . .
H2M H -0.0805 0.3116 0.3830 0.158 Uiso 0.50 1 calc PR . .
C2M C -0.1683(9) 0.2575(9) 0.4381(8) 0.081(5) Uiso 0.50 1 d P . .
H2M1 H -0.1835 0.2623 0.4881 0.121 Uiso 0.50 1 calc PR . .
H2M2 H -0.1224 0.1964 0.4440 0.121 Uiso 0.50 1 calc PR . .
H2M3 H -0.2202 0.2654 0.4172 0.121 Uiso 0.50 1 calc PR . .


_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 O1B 1.992(4) . ?
Ni1 O1A 2.011(4) . ?
Ni1 O19 2.052(4) . ?
Ni1 O12 2.084(4) . ?
Ni1 O15 2.090(4) . ?
Ni1 O18 2.099(4) . ?
Ni2 O15 2.057(4) . ?
Ni2 O12 2.072(4) . ?
Ni2 N11 2.114(5) . ?
Ni2 N21 2.129(5) . ?
Ni2 N16 2.138(5) . ?
Ni2 N26 2.171(5) . ?
Ni3 O13 1.899(16) . ?
Ni3 O16 2.017(4) . ?
Ni3 O1A 2.030(4) . ?
Ni3 O17 2.035(4) . ?
Ni3 N12 2.046(6) . ?
Ni3 N22 2.185(6) . ?
Ni3 O131 2.21(3) . ?
Ni4 N131 1.96(3) . ?
Ni4 O13 1.975(16) . ?
Ni4 O1A 1.990(4) . ?
Ni4 O27 2.032(4) . ?
Ni4 O29 2.036(4) . ?
Ni4 N23 2.088(6) . ?
Ni4 O18 2.247(5) . ?
Ni5 O28 1.988(4) . ?
Ni5 O14 2.002(4) . ?
Ni5 O1B 2.004(4) . ?
Ni5 O01 2.055(4) . ?
Ni5 N24 2.084(5) . ?
Ni5 O19 2.133(4) . ?
Ni5 Ni6 2.987(2) . ?
Ni6 O11 2.024(4) . ?
Ni6 O1B 2.034(4) . ?
Ni6 O02 2.039(4) . ?
Ni6 N15 2.041(6) . ?
Ni6 O14 2.061(4) . ?
Ni6 N25 2.167(6) . ?
O11 N11 1.339(5) . ?
N11 C141 1.310(7) . ?
N21 C151 1.327(7) . ?
N21 C11 1.394(7) . ?
N31 C71 1.305(7) . ?
N31 C61 1.392(7) . ?
C11 C61 1.405(7) . ?
C11 C21 1.437(8) . ?
C21 C31 1.371(7) . ?
C21 H21 0.9500 . ?
C31 C41 1.405(7) . ?
C31 H31 0.9500 . ?
C41 C51 1.370(8) . ?
C41 H41 0.9500 . ?
C51 C61 1.412(7) . ?
C51 H51 0.9500 . ?
C71 C151 1.432(7) . ?
C71 C81 1.453(8) . ?
C81 C91 1.370(7) . ?
C81 C131 1.413(7) . ?
C91 C101 1.382(8) . ?
C91 H91 0.9500 . ?
C101 C111 1.373(7) . ?
C101 H101 0.9500 . ?
C111 C121 1.418(7) . ?
C111 H111 0.9500 . ?
C121 C131 1.405(7) . ?
C121 H121 0.9500 . ?
C131 C141 1.459(8) . ?
C141 C151 1.464(8) . ?
O12 N12 1.344(6) . ?
N12 C142 1.279(7) . ?
N22 C152 1.310(7) . ?
N22 C12 1.404(8) . ?
N32 C72 1.312(7) . ?
N32 C62 1.366(8) . ?
C12 C22 1.403(9) . ?
C12 C62 1.416(9) . ?
C22 C32 1.427(8) . ?
C22 H22 0.9500 . ?
C32 C42 1.393(9) . ?
C32 H32 0.9500 . ?
C42 C52 1.311(9) . ?
C42 H42 0.9500 . ?
C52 C62 1.412(9) . ?
C52 H62 0.9500 . ?
C72 C152 1.413(8) . ?
C72 C82 1.485(9) . ?
C82 C92 1.346(8) . ?
C82 C132 1.446(8) . ?
C92 C102 1.382(8) . ?
C92 H92 0.9500 . ?
C102 C112 1.374(8) . ?
C102 H102 0.9500 . ?
C112 C122 1.372(7) . ?
C112 H112 0.9500 . ?
C122 C132 1.401(8) . ?
C122 H122 0.9500 . ?
C132 C142 1.483(8) . ?
C142 C152 1.457(8) . ?
O13 N13 1.42(3) . ?
N13 C143 1.48(3) . ?
O131 N131 1.22(4) . ?
N131 C143 1.33(3) . ?
N23 C153 1.286(9) . ?
N23 C13 1.421(9) . ?
N33 C73 1.326(9) . ?
N33 C63 1.359(9) . ?
C13 C23 1.447(9) . ?
C13 C63 1.455(9) . ?
C23 C33 1.372(8) . ?
C23 H23 0.9500 . ?
C33 C43 1.434(9) . ?
C33 H33 0.9500 . ?
C43 C53 1.355(9) . ?
C43 H43 0.9500 . ?
C53 C63 1.431(10) . ?
C53 H53 0.9500 . ?
C73 C153 1.406(10) . ?
C73 C83 1.447(10) . ?
C83 C93 1.388(9) . ?
C83 C133 1.432(9) . ?
C93 C103 1.335(9) . ?
C93 H93 0.9500 . ?
C103 C113 1.427(9) . ?
C103 H103 0.9500 . ?
C113 C123 1.467(10) . ?
C113 H113 0.9500 . ?
C123 C133 1.375(11) . ?
C123 H123 0.9500 . ?
C133 C143 1.391(11) . ?
C143 C153 1.404(11) . ?
O14 N14 1.331(6) . ?
N14 C144 1.342(7) . ?
N24 C154 1.307(7) . ?
N24 C14 1.392(7) . ?
N34 C74 1.298(7) . ?
N34 C64 1.373(7) . ?
C14 C64 1.429(8) . ?
C14 C24 1.444(8) . ?
C24 C34 1.344(7) . ?
C24 H24 0.9500 . ?
C34 C44 1.378(8) . ?
C34 H34 0.9500 . ?
C44 C54 1.406(8) . ?
C44 H44 0.9500 . ?
C54 C64 1.425(8) . ?
C54 H54 0.9500 . ?
C74 C84 1.453(8) . ?
C74 C154 1.453(7) . ?
C84 C94 1.393(7) . ?
C84 C134 1.405(7) . ?
C94 C104 1.373(8) . ?
C94 H94 0.9500 . ?
C104 C114 1.418(8) . ?
C104 H104 0.9500 . ?
C114 C124 1.357(7) . ?
C114 H114 0.9500 . ?
C124 C134 1.368(8) . ?
C124 H124 0.9500 . ?
C134 C144 1.470(8) . ?
C144 C154 1.465(8) . ?
O15 N15 1.354(5) . ?
N15 C145 1.290(7) . ?
N25 C155 1.330(8) . ?
N25 C15 1.402(9) . ?
N35 C65 1.323(12) . ?
N35 C75 1.352(9) . ?
C15 C25 1.378(10) . ?
C15 C65 1.467(11) . ?
C25 C35 1.417(10) . ?
C25 H25 0.9500 . ?
C35 C45 1.353(12) . ?
C35 H35 0.9500 . ?
C45 C55 1.369(12) . ?
C45 H45 0.9500 . ?
C55 C65 1.484(12) . ?
C55 H55 0.9500 . ?
C75 C155 1.408(9) . ?
C75 C85 1.420(10) . ?
C85 C95 1.369(10) . ?
C85 C135 1.443(10) . ?
C95 C105 1.399(13) . ?
C95 H95 0.9500 . ?
C105 C115 1.360(13) . ?
C105 H105 0.9500 . ?
C115 C125 1.395(10) . ?
C115 H115 0.9500 . ?
C125 C135 1.365(9) . ?
C125 H125 0.9500 . ?
C135 C145 1.463(10) . ?
C145 C155 1.421(9) . ?
O16 N16 1.333(5) . ?
N16 C146 1.306(7) . ?
N26 C156 1.303(7) . ?
N26 C16 1.408(7) . ?
N36 C76 1.305(7) . ?
N36 C66 1.369(7) . ?
C16 C26 1.406(8) . ?
C16 C66 1.409(8) . ?
C26 C36 1.357(7) . ?
C26 H26 0.9500 . ?
C36 C46 1.409(8) . ?
C36 H36 0.9500 . ?
C46 C56 1.372(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.413(8) . ?
C56 H56 0.9500 . ?
C76 C86 1.434(8) . ?
C76 C156 1.448(8) . ?
C86 C96 1.367(8) . ?
C86 C136 1.427(8) . ?
C96 C106 1.399(8) . ?
C96 H96 0.9500 . ?
C106 C116 1.389(8) . ?
C106 H106 0.9500 . ?
C116 C126 1.392(8) . ?
C116 H116 0.9500 . ?
C126 C136 1.387(8) . ?
C126 H126 0.9500 . ?
C136 C146 1.457(8) . ?
C146 C156 1.447(8) . ?
O17 C17 1.262(7) . ?
O27 C17 1.273(6) . ?
C17 C27 1.520(8) . ?
C27 H271 0.9800 . ?
C27 H272 0.9800 . ?
C27 H273 0.9800 . ?
O18 C18 1.282(7) . ?
O28 C18 1.243(7) . ?
C18 C28 1.504(7) . ?
C28 H181 0.9800 . ?
C28 H182 0.9800 . ?
C28 H183 0.9800 . ?
O19 C19 1.271(7) . ?
O29 C19 1.268(7) . ?
C19 C29 1.499(7) . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
O01 C01 1.246(7) . ?
O02 C01 1.297(7) . ?
C01 C02 1.530(8) . ?
C02 H021 0.9800 . ?
C02 H022 0.9800 . ?
C02 H023 0.9800 . ?
O1A C1A 1.510(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
O1B C1B 1.438(7) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
O1M C1M 1.406(6) . ?
O1M H3M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.544(14) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?

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
O1B Ni1 O1A 176.93(18) . . ?
O1B Ni1 O19 82.06(17) . . ?
O1A Ni1 O19 96.87(17) . . ?
O1B Ni1 O12 89.57(16) . . ?
O1A Ni1 O12 91.54(17) . . ?
O19 Ni1 O12 171.55(17) . . ?
O1B Ni1 O15 92.49(17) . . ?
O1A Ni1 O15 90.48(18) . . ?
O19 Ni1 O15 95.74(16) . . ?
O12 Ni1 O15 83.36(15) . . ?
O1B Ni1 O18 93.23(17) . . ?
O1A Ni1 O18 83.79(18) . . ?
O19 Ni1 O18 84.20(16) . . ?
O12 Ni1 O18 97.55(16) . . ?
O15 Ni1 O18 174.22(18) . . ?
O15 Ni2 O12 84.48(16) . . ?
O15 Ni2 N11 97.24(19) . . ?
O12 Ni2 N11 85.87(17) . . ?
O15 Ni2 N21 174.32(17) . . ?
O12 Ni2 N21 89.95(17) . . ?
N11 Ni2 N21 83.4(2) . . ?
O15 Ni2 N16 86.92(17) . . ?
O12 Ni2 N16 98.9(2) . . ?
N11 Ni2 N16 173.97(19) . . ?
N21 Ni2 N16 92.9(2) . . ?
O15 Ni2 N26 91.77(16) . . ?
O12 Ni2 N26 176.13(17) . . ?
N11 Ni2 N26 93.7(2) . . ?
N21 Ni2 N26 93.81(17) . . ?
N16 Ni2 N26 81.8(2) . . ?
O13 Ni3 O16 165.7(4) . . ?
O13 Ni3 O1A 74.6(4) . . ?
O16 Ni3 O1A 93.06(17) . . ?
O13 Ni3 O17 81.0(4) . . ?
O16 Ni3 O17 92.61(18) . . ?
O1A Ni3 O17 92.59(17) . . ?
O13 Ni3 N12 93.7(4) . . ?
O16 Ni3 N12 92.97(19) . . ?
O1A Ni3 N12 87.7(2) . . ?
O17 Ni3 N12 174.39(19) . . ?
O13 Ni3 N22 98.6(5) . . ?
O16 Ni3 N22 95.03(17) . . ?
O1A Ni3 N22 165.3(2) . . ?
O17 Ni3 N22 99.3(2) . . ?
N12 Ni3 N22 79.7(2) . . ?
O13 Ni3 O131 24.4(10) . . ?
O16 Ni3 O131 169.7(10) . . ?
O1A Ni3 O131 96.8(9) . . ?
O17 Ni3 O131 89.8(9) . . ?
N12 Ni3 O131 84.6(9) . . ?
N22 Ni3 O131 74.7(10) . . ?
N131 Ni4 O13 28.0(5) . . ?
N131 Ni4 O1A 100.9(5) . . ?
O13 Ni4 O1A 73.9(4) . . ?
N131 Ni4 O27 92.4(5) . . ?
O13 Ni4 O27 85.9(4) . . ?
O1A Ni4 O27 92.01(17) . . ?
N131 Ni4 O29 164.0(6) . . ?
O13 Ni4 O29 164.5(4) . . ?
O1A Ni4 O29 90.91(17) . . ?
O27 Ni4 O29 98.03(18) . . ?
N131 Ni4 N23 69.1(5) . . ?
O13 Ni4 N23 96.4(5) . . ?
O1A Ni4 N23 169.7(3) . . ?
O27 Ni4 N23 90.7(2) . . ?
O29 Ni4 N23 98.5(3) . . ?
N131 Ni4 O18 80.7(5) . . ?
O13 Ni4 O18 83.7(4) . . ?
O1A Ni4 O18 80.53(17) . . ?
O27 Ni4 O18 168.63(16) . . ?
O29 Ni4 O18 90.72(17) . . ?
N23 Ni4 O18 95.2(2) . . ?
O28 Ni5 O14 173.53(17) . . ?
O28 Ni5 O1B 89.46(16) . . ?
O14 Ni5 O1B 84.26(16) . . ?
O28 Ni5 O01 94.15(18) . . ?
O14 Ni5 O01 87.61(18) . . ?
O1B Ni5 O01 91.41(17) . . ?
O28 Ni5 N24 94.22(19) . . ?
O14 Ni5 N24 92.11(19) . . ?
O1B Ni5 N24 175.82(19) . . ?
O01 Ni5 N24 86.36(19) . . ?
O28 Ni5 O19 92.87(18) . . ?
O14 Ni5 O19 84.47(18) . . ?
O1B Ni5 O19 79.77(16) . . ?
O01 Ni5 O19 168.67(16) . . ?
N24 Ni5 O19 101.98(18) . . ?
O28 Ni5 Ni6 130.78(12) . . ?
O14 Ni5 Ni6 43.47(12) . . ?
O1B Ni5 Ni6 42.68(11) . . ?
O01 Ni5 Ni6 79.43(12) . . ?
N24 Ni5 Ni6 133.28(15) . . ?
O19 Ni5 Ni6 89.25(12) . . ?
O11 Ni6 O1B 93.65(15) . . ?
O11 Ni6 O02 90.93(17) . . ?
O1B Ni6 O02 92.93(17) . . ?
O11 Ni6 N15 90.22(18) . . ?
O1B Ni6 N15 88.1(2) . . ?
O02 Ni6 N15 178.4(2) . . ?
O11 Ni6 O14 175.00(16) . . ?
O1B Ni6 O14 82.01(16) . . ?
O02 Ni6 O14 86.83(17) . . ?
N15 Ni6 O14 92.11(18) . . ?
O11 Ni6 N25 95.19(18) . . ?
O1B Ni6 N25 165.2(2) . . ?
O02 Ni6 N25 98.7(2) . . ?
N15 Ni6 N25 80.1(3) . . ?
O14 Ni6 N25 89.57(19) . . ?
O11 Ni6 Ni5 133.25(11) . . ?
O1B Ni6 Ni5 41.90(11) . . ?
O02 Ni6 Ni5 80.33(13) . . ?
N15 Ni6 Ni5 99.67(15) . . ?
O14 Ni6 Ni5 41.92(12) . . ?
N25 Ni6 Ni5 131.45(15) . . ?
N11 O11 Ni6 119.9(3) . . ?
C141 N11 O11 114.2(5) . . ?
C141 N11 Ni2 109.6(4) . . ?
O11 N11 Ni2 136.2(4) . . ?
C151 N21 C11 110.9(6) . . ?
C151 N21 Ni2 104.8(4) . . ?
C11 N21 Ni2 144.1(5) . . ?
C71 N31 C61 112.8(6) . . ?
N21 C11 C61 123.6(7) . . ?
N21 C11 C21 119.1(7) . . ?
C61 C11 C21 117.3(7) . . ?
C31 C21 C11 121.5(6) . . ?
C31 C21 H21 119.2 . . ?
C11 C21 H21 119.2 . . ?
C21 C31 C41 119.4(7) . . ?
C21 C31 H31 120.3 . . ?
C41 C31 H31 120.3 . . ?
C51 C41 C31 121.2(7) . . ?
C51 C41 H41 119.4 . . ?
C31 C41 H41 119.4 . . ?
C41 C51 C61 119.8(7) . . ?
C41 C51 H51 120.1 . . ?
C61 C51 H51 120.1 . . ?
N31 C61 C11 123.1(6) . . ?
N31 C61 C51 116.1(7) . . ?
C11 C61 C51 120.8(7) . . ?
N31 C71 C151 123.9(6) . . ?
N31 C71 C81 129.1(7) . . ?
C151 C71 C81 106.9(6) . . ?
C91 C81 C131 120.2(7) . . ?
C91 C81 C71 131.1(7) . . ?
C131 C81 C71 108.7(6) . . ?
C81 C91 C101 120.6(7) . . ?
C81 C91 H91 119.7 . . ?
C101 C91 H91 119.7 . . ?
C111 C101 C91 120.3(7) . . ?
C111 C101 H101 119.9 . . ?
C91 C101 H101 119.9 . . ?
C101 C111 C121 121.2(7) . . ?
C101 C111 H111 119.4 . . ?
C121 C111 H111 119.4 . . ?
C131 C121 C111 117.7(6) . . ?
C131 C121 H121 121.1 . . ?
C111 C121 H121 121.1 . . ?
C121 C131 C81 120.0(7) . . ?
C121 C131 C141 130.5(6) . . ?
C81 C131 C141 109.5(6) . . ?
N11 C141 C131 137.3(6) . . ?
N11 C141 C151 117.4(7) . . ?
C131 C141 C151 105.3(6) . . ?
N21 C151 C71 125.7(6) . . ?
N21 C151 C141 124.7(6) . . ?
C71 C151 C141 109.5(7) . . ?
N12 O12 Ni2 106.6(3) . . ?
N12 O12 Ni1 112.6(3) . . ?
Ni2 O12 Ni1 95.95(17) . . ?
C142 N12 O12 119.0(6) . . ?
C142 N12 Ni3 115.2(5) . . ?
O12 N12 Ni3 125.7(4) . . ?
C152 N22 C12 110.1(7) . . ?
C152 N22 Ni3 105.3(5) . . ?
C12 N22 Ni3 144.4(6) . . ?
C72 N32 C62 112.3(7) . . ?
C22 C12 N22 115.9(9) . . ?
C22 C12 C62 120.7(8) . . ?
N22 C12 C62 123.5(8) . . ?
C12 C22 C32 118.2(8) . . ?
C12 C22 H22 120.9 . . ?
C32 C22 H22 120.9 . . ?
C42 C32 C22 120.3(9) . . ?
C42 C32 H32 119.8 . . ?
C22 C32 H32 119.8 . . ?
C52 C42 C32 119.8(10) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C42 C52 C62 124.2(10) . . ?
C42 C52 H62 117.9 . . ?
C62 C52 H62 117.9 . . ?
N32 C62 C52 120.1(9) . . ?
N32 C62 C12 123.0(8) . . ?
C52 C62 C12 116.8(9) . . ?
N32 C72 C152 124.6(8) . . ?
N32 C72 C82 126.8(8) . . ?
C152 C72 C82 108.5(7) . . ?
C92 C82 C132 120.9(8) . . ?
C92 C82 C72 132.9(8) . . ?
C132 C82 C72 106.3(7) . . ?
C82 C92 C102 119.2(8) . . ?
C82 C92 H92 120.4 . . ?
C102 C92 H92 120.4 . . ?
C112 C102 C92 121.2(8) . . ?
C112 C102 H102 119.4 . . ?
C92 C102 H102 119.4 . . ?
C122 C112 C102 121.6(7) . . ?
C122 C112 H112 119.2 . . ?
C102 C112 H112 119.2 . . ?
C112 C122 C132 118.6(7) . . ?
C112 C122 H122 120.7 . . ?
C132 C122 H122 120.7 . . ?
C122 C132 C82 118.6(8) . . ?
C122 C132 C142 132.1(7) . . ?
C82 C132 C142 109.4(7) . . ?
N12 C142 C152 114.9(8) . . ?
N12 C142 C132 139.5(7) . . ?
C152 C142 C132 105.5(7) . . ?
N22 C152 C72 126.4(8) . . ?
N22 C152 C142 123.2(8) . . ?
C72 C152 C142 110.3(8) . . ?
N13 O13 Ni3 119.9(15) . . ?
N13 O13 Ni4 131.4(14) . . ?
Ni3 O13 Ni4 106.6(6) . . ?
O13 N13 C143 99(2) . . ?
N131 O131 Ni3 109(3) . . ?
O131 N131 C143 102(3) . . ?
O131 N131 Ni4 124(3) . . ?
C143 N131 Ni4 133.5(11) . . ?
C153 N23 C13 115.7(8) . . ?
C153 N23 Ni4 115.5(7) . . ?
C13 N23 Ni4 128.8(6) . . ?
C73 N33 C63 113.2(8) . . ?
N23 C13 C23 126.3(8) . . ?
N23 C13 C63 118.7(9) . . ?
C23 C13 C63 115.0(10) . . ?
C33 C23 C13 125.2(8) . . ?
C33 C23 H23 117.4 . . ?
C13 C23 H23 117.4 . . ?
C23 C33 C43 116.9(8) . . ?
C23 C33 H33 121.5 . . ?
C43 C33 H33 121.5 . . ?
C53 C43 C33 121.9(9) . . ?
C53 C43 H43 119.1 . . ?
C33 C43 H43 119.1 . . ?
C43 C53 C63 121.4(9) . . ?
C43 C53 H53 119.3 . . ?
C63 C53 H53 119.3 . . ?
N33 C63 C53 117.2(8) . . ?
N33 C63 C13 123.3(9) . . ?
C53 C63 C13 119.6(10) . . ?
N33 C73 C153 125.6(10) . . ?
N33 C73 C83 128.8(8) . . ?
C153 C73 C83 105.6(10) . . ?
C93 C83 C133 125.8(10) . . ?
C93 C83 C73 129.4(9) . . ?
C133 C83 C73 104.5(9) . . ?
C103 C93 C83 116.5(9) . . ?
C103 C93 H93 121.8 . . ?
C83 C93 H93 121.8 . . ?
C93 C103 C113 123.5(9) . . ?
C93 C103 H103 118.2 . . ?
C113 C103 H103 118.2 . . ?
C103 C113 C123 117.9(9) . . ?
C103 C113 H113 121.1 . . ?
C123 C113 H113 121.1 . . ?
C133 C123 C113 119.9(10) . . ?
C133 C123 H123 120.1 . . ?
C113 C123 H123 120.1 . . ?
C123 C133 C143 130.3(11) . . ?
C123 C133 C83 116.3(11) . . ?
C143 C133 C83 113.4(9) . . ?
N131 C143 C133 159.1(13) . . ?
N131 C143 C153 97.7(12) . . ?
C133 C143 C153 102.8(9) . . ?
N131 C143 N13 51.3(13) . . ?
C133 C143 N13 108.2(15) . . ?
C153 C143 N13 149.0(14) . . ?
N23 C153 C143 123.0(9) . . ?
N23 C153 C73 123.4(11) . . ?
C143 C153 C73 113.6(10) . . ?
N14 O14 Ni5 124.2(4) . . ?
N14 O14 Ni6 112.0(4) . . ?
Ni5 O14 Ni6 94.61(17) . . ?
O14 N14 C144 115.3(5) . . ?
C154 N24 C14 113.4(6) . . ?
C154 N24 Ni5 111.6(4) . . ?
C14 N24 Ni5 131.5(5) . . ?
C74 N34 C64 114.3(6) . . ?
N24 C14 C64 121.5(7) . . ?
N24 C14 C24 119.9(6) . . ?
C64 C14 C24 118.5(6) . . ?
C34 C24 C14 121.1(7) . . ?
C34 C24 H24 119.5 . . ?
C14 C24 H24 119.5 . . ?
C24 C34 C44 121.5(7) . . ?
C24 C34 H34 119.2 . . ?
C44 C34 H34 119.2 . . ?
C34 C44 C54 120.3(7) . . ?
C34 C44 H44 119.9 . . ?
C54 C44 H44 119.9 . . ?
C44 C54 C64 120.4(7) . . ?
C44 C54 H54 119.8 . . ?
C64 C54 H54 119.8 . . ?
N34 C64 C54 118.8(7) . . ?
N34 C64 C14 122.9(6) . . ?
C54 C64 C14 118.2(7) . . ?
N34 C74 C84 129.3(7) . . ?
N34 C74 C154 123.2(7) . . ?
C84 C74 C154 107.5(6) . . ?
C94 C84 C134 119.9(7) . . ?
C94 C84 C74 130.0(7) . . ?
C134 C84 C74 110.1(6) . . ?
C104 C94 C84 117.9(7) . . ?
C104 C94 H94 121.1 . . ?
C84 C94 H94 121.1 . . ?
C94 C104 C114 121.2(7) . . ?
C94 C104 H104 119.4 . . ?
C114 C104 H104 119.4 . . ?
C124 C114 C104 120.4(7) . . ?
C124 C114 H114 119.8 . . ?
C104 C114 H114 119.8 . . ?
C114 C124 C134 118.9(7) . . ?
C114 C124 H124 120.6 . . ?
C134 C124 H124 120.6 . . ?
C124 C134 C84 121.7(7) . . ?
C124 C134 C144 130.9(7) . . ?
C84 C134 C144 107.4(6) . . ?
N14 C144 C154 132.5(7) . . ?
N14 C144 C134 119.5(6) . . ?
C154 C144 C134 108.0(6) . . ?
N24 C154 C74 124.4(6) . . ?
N24 C154 C144 128.6(6) . . ?
C74 C154 C144 106.9(6) . . ?
N15 O15 Ni2 108.4(3) . . ?
N15 O15 Ni1 111.2(3) . . ?
Ni2 O15 Ni1 96.21(17) . . ?
C145 N15 O15 118.7(6) . . ?
C145 N15 Ni6 115.4(5) . . ?
O15 N15 Ni6 125.9(4) . . ?
C155 N25 C15 114.8(8) . . ?
C155 N25 Ni6 105.1(5) . . ?
C15 N25 Ni6 139.9(6) . . ?
C65 N35 C75 113.9(9) . . ?
C25 C15 N25 118.9(9) . . ?
C25 C15 C65 123.2(10) . . ?
N25 C15 C65 117.9(9) . . ?
C15 C25 C35 116.6(10) . . ?
C15 C25 H25 121.7 . . ?
C35 C25 H25 121.7 . . ?
C45 C35 C25 124.0(11) . . ?
C45 C35 H35 118.0 . . ?
C25 C35 H35 118.0 . . ?
C35 C45 C55 120.5(12) . . ?
C35 C45 H45 119.7 . . ?
C55 C45 H45 119.7 . . ?
C45 C55 C65 120.6(11) . . ?
C45 C55 H55 119.7 . . ?
C65 C55 H55 119.7 . . ?
N35 C65 C15 125.5(10) . . ?
N35 C65 C55 119.8(11) . . ?
C15 C65 C55 114.6(11) . . ?
N35 C75 C155 122.6(10) . . ?
N35 C75 C85 128.9(10) . . ?
C155 C75 C85 108.4(9) . . ?
C95 C85 C75 132.7(11) . . ?
C95 C85 C135 120.5(10) . . ?
C75 C85 C135 106.7(9) . . ?
C85 C95 C105 117.3(13) . . ?
C85 C95 H95 121.3 . . ?
C105 C95 H95 121.3 . . ?
C115 C105 C95 122.9(16) . . ?
C115 C105 H105 118.6 . . ?
C95 C105 H105 118.6 . . ?
C105 C115 C125 120.0(14) . . ?
C105 C115 H115 120.0 . . ?
C125 C115 H115 120.0 . . ?
C135 C125 C115 119.4(10) . . ?
C135 C125 H125 120.3 . . ?
C115 C125 H125 120.3 . . ?
C125 C135 C85 119.7(9) . . ?
C125 C135 C145 130.9(10) . . ?
C85 C135 C145 109.2(9) . . ?
N15 C145 C155 114.8(8) . . ?
N15 C145 C135 140.4(8) . . ?
C155 C145 C135 104.5(8) . . ?
N25 C155 C75 124.8(9) . . ?
N25 C155 C145 124.1(8) . . ?
C75 C155 C145 111.0(9) . . ?
N16 O16 Ni3 119.7(4) . . ?
C146 N16 O16 114.7(5) . . ?
C146 N16 Ni2 109.9(4) . . ?
O16 N16 Ni2 135.2(4) . . ?
C156 N26 C16 113.1(6) . . ?
C156 N26 Ni2 104.4(5) . . ?
C16 N26 Ni2 142.1(5) . . ?
C76 N36 C66 114.0(6) . . ?
C26 C16 N26 118.9(7) . . ?
C26 C16 C66 121.0(6) . . ?
N26 C16 C66 120.1(6) . . ?
C36 C26 C16 120.8(6) . . ?
C36 C26 H26 119.6 . . ?
C16 C26 H26 119.6 . . ?
C26 C36 C46 119.7(6) . . ?
C26 C36 H36 120.2 . . ?
C46 C36 H36 120.2 . . ?
C56 C46 C36 119.7(6) . . ?
C56 C46 H46 120.1 . . ?
C36 C46 H46 120.1 . . ?
C46 C56 C66 122.4(7) . . ?
C46 C56 H56 118.8 . . ?
C66 C56 H56 118.8 . . ?
N36 C66 C16 125.0(6) . . ?
N36 C66 C56 118.7(7) . . ?
C16 C66 C56 116.4(7) . . ?
N36 C76 C86 130.2(7) . . ?
N36 C76 C156 121.8(7) . . ?
C86 C76 C156 107.8(7) . . ?
C96 C86 C136 118.8(7) . . ?
C96 C86 C76 132.1(8) . . ?
C136 C86 C76 109.1(7) . . ?
C86 C96 C106 120.5(7) . . ?
C86 C96 H96 119.8 . . ?
C106 C96 H96 119.8 . . ?
C116 C106 C96 120.1(7) . . ?
C116 C106 H106 119.9 . . ?
C96 C106 H106 119.9 . . ?
C106 C116 C126 121.0(8) . . ?
C106 C116 H116 119.5 . . ?
C126 C116 H116 119.5 . . ?
C136 C126 C116 118.2(7) . . ?
C136 C126 H126 120.9 . . ?
C116 C126 H126 120.9 . . ?
C126 C136 C86 121.4(7) . . ?
C126 C136 C146 131.0(7) . . ?
C86 C136 C146 107.6(7) . . ?
N16 C146 C156 117.3(7) . . ?
N16 C146 C136 134.8(7) . . ?
C156 C146 C136 107.7(7) . . ?
N26 C156 C146 126.3(7) . . ?
N26 C156 C76 125.9(7) . . ?
C146 C156 C76 107.8(7) . . ?
C17 O17 Ni3 128.3(5) . . ?
C17 O27 Ni4 123.9(5) . . ?
O17 C17 O27 129.7(7) . . ?
O17 C17 C27 118.3(6) . . ?
O27 C17 C27 112.0(6) . . ?
C17 C27 H271 109.5 . . ?
C17 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C17 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C18 O18 Ni1 125.3(4) . . ?
C18 O18 Ni4 130.9(4) . . ?
Ni1 O18 Ni4 89.15(18) . . ?
C18 O28 Ni5 128.7(5) . . ?
O28 C18 O18 125.6(7) . . ?
O28 C18 C28 117.2(7) . . ?
O18 C18 C28 117.1(7) . . ?
C18 C28 H181 109.5 . . ?
C18 C28 H182 109.5 . . ?
H181 C28 H182 109.5 . . ?
C18 C28 H183 109.5 . . ?
H181 C28 H183 109.5 . . ?
H182 C28 H183 109.5 . . ?
C19 O19 Ni1 128.7(4) . . ?
C19 O19 Ni5 125.2(4) . . ?
Ni1 O19 Ni5 93.34(18) . . ?
C19 O29 Ni4 130.0(5) . . ?
O29 C19 O19 122.5(6) . . ?
O29 C19 C29 115.9(7) . . ?
O19 C19 C29 121.6(6) . . ?
C19 C29 H291 109.5 . . ?
C19 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C19 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C01 O01 Ni5 127.1(5) . . ?
C01 O02 Ni6 125.8(5) . . ?
O01 C01 O02 126.3(7) . . ?
O01 C01 C02 118.9(7) . . ?
O02 C01 C02 114.7(7) . . ?
C01 C02 H021 109.5 . . ?
C01 C02 H022 109.5 . . ?
H021 C02 H022 109.5 . . ?
C01 C02 H023 109.5 . . ?
H021 C02 H023 109.5 . . ?
H022 C02 H023 109.5 . . ?
C1A O1A Ni4 111.1(4) . . ?
C1A O1A Ni1 111.5(4) . . ?
Ni4 O1A Ni1 99.43(19) . . ?
C1A O1A Ni3 114.5(4) . . ?
Ni4 O1A Ni3 101.2(2) . . ?
Ni1 O1A Ni3 117.3(2) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B O1B Ni1 114.0(4) . . ?
C1B O1B Ni5 114.8(4) . . ?
Ni1 O1B Ni5 99.29(18) . . ?
C1B O1B Ni6 114.2(4) . . ?
Ni1 O1B Ni6 116.6(2) . . ?
Ni5 O1B Ni6 95.42(16) . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1M O1M H3M 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.084

data_global

# Attachment '3.cif'


data_at594bba
#TrackingRef '3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C94 H67 N18 Ni5 O13, Cl O4, 8.8(C H4 O), 1.4(H2 O)'
_chemical_formula_sum            'C102.80 H105 Cl N18 Ni5 O27.20'
_chemical_formula_weight         2356.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   15.782(4)
_cell_length_b                   17.617(5)
_cell_length_c                   19.885(5)
_cell_angle_alpha                93.80(3)
_cell_angle_beta                 100.35(3)
_cell_angle_gamma                97.00(3)
_cell_volume                     5376(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    19308
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.87

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2445
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      80(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  'Xcalibur with Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64959
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         28.87
_reflns_number_total             24669
_reflns_number_gt                16776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0981P)²+15.8214P] where P=(Fo²+2Fc²)/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         24669
_refine_ls_number_parameters     1492
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.16807(4) 0.62766(3) 0.34209(3) 0.01881(13) Uani 1 1 d . . .
Ni2 Ni 0.32126(3) 0.57852(3) 0.27431(3) 0.01743(13) Uani 1 1 d . . .
Ni3 Ni 0.31242(4) 0.66341(3) 0.12437(3) 0.01950(13) Uani 1 1 d . . .
Ni4 Ni 0.33918(4) 0.84101(3) 0.20517(3) 0.02093(13) Uani 1 1 d . . .
Ni5 Ni 0.35419(4) 0.75445(3) 0.36088(3) 0.01845(13) Uani 1 1 d . . .
O11 O 0.2343(2) 0.53640(16) 0.33163(14) 0.0211(6) Uani 1 1 d . . .
N11 N 0.2029(3) 0.4618(2) 0.31782(18) 0.0246(8) Uani 1 1 d . . .
N21 N 0.0747(3) 0.5574(2) 0.38333(18) 0.0260(8) Uani 1 1 d . . .
N31 N -0.0665(3) 0.4465(3) 0.4040(2) 0.0410(11) Uani 1 1 d . . .
C11 C 0.0101(3) 0.5782(3) 0.4163(2) 0.0308(11) Uani 1 1 d . . .
C21 C 0.0133(4) 0.6551(3) 0.4416(2) 0.0339(11) Uani 1 1 d . . .
H21 H 0.0601 0.6922 0.4365 0.041 Uiso 1 1 calc R . .
C31 C -0.0517(4) 0.6767(3) 0.4738(3) 0.0429(14) Uani 1 1 d . . .
H31 H -0.0495 0.7288 0.4906 0.051 Uiso 1 1 calc R . .
C41 C -0.1208(4) 0.6226(4) 0.4820(3) 0.0491(15) Uani 1 1 d . . .
H41 H -0.1658 0.6386 0.5032 0.059 Uiso 1 1 calc R . .
C51 C -0.1243(4) 0.5466(3) 0.4597(3) 0.0520(17) Uani 1 1 d . . .
H51 H -0.1704 0.5100 0.4671 0.062 Uiso 1 1 calc R . .
C61 C -0.0596(4) 0.5231(3) 0.4261(3) 0.0396(13) Uani 1 1 d . . .
C71 C -0.0019(3) 0.4282(3) 0.3762(2) 0.0330(11) Uani 1 1 d . . .
C81 C 0.0110(3) 0.3519(3) 0.3487(2) 0.0317(11) Uani 1 1 d . . .
C91 C -0.0376(4) 0.2802(3) 0.3457(3) 0.0387(12) Uani 1 1 d . . .
H91 H -0.0901 0.2744 0.3630 0.046 Uiso 1 1 calc R . .
C101 C -0.0079(4) 0.2176(3) 0.3169(3) 0.0446(14) Uani 1 1 d . . .
H101 H -0.0410 0.1683 0.3140 0.054 Uiso 1 1 calc R . .
C111 C 0.0692(4) 0.2250(3) 0.2922(3) 0.0471(15) Uani 1 1 d . . .
H111 H 0.0882 0.1809 0.2728 0.056 Uiso 1 1 calc R . .
C121 C 0.1191(4) 0.2967(3) 0.2955(3) 0.0387(12) Uani 1 1 d . . .
H121 H 0.1723 0.3019 0.2792 0.046 Uiso 1 1 calc R . .
C131 C 0.0891(3) 0.3598(3) 0.3231(2) 0.0287(10) Uani 1 1 d . . .
C141 C 0.1282(3) 0.4409(2) 0.3333(2) 0.0237(9) Uani 1 1 d . . .
C151 C 0.0691(3) 0.4831(3) 0.3658(2) 0.0277(10) Uani 1 1 d . . .
O12 O 0.2257(2) 0.53441(16) 0.19100(14) 0.0203(6) Uani 1 1 d . . .
N12 N 0.2250(2) 0.5712(2) 0.13479(17) 0.0201(7) Uani 1 1 d . . .
N22 N 0.2170(2) 0.6531(2) 0.01948(18) 0.0241(8) Uani 1 1 d . . .
N32 N 0.1134(3) 0.5654(2) -0.10102(19) 0.0309(9) Uani 1 1 d . . .
C12 C 0.2063(3) 0.6832(3) -0.0435(2) 0.0263(10) Uani 1 1 d . . .
C22 C 0.2468(3) 0.7574(3) -0.0492(2) 0.0304(11) Uani 1 1 d . . .
H22 H 0.2812 0.7868 -0.0098 0.037 Uiso 1 1 calc R . .
C32 C 0.2369(4) 0.7873(3) -0.1115(3) 0.0377(12) Uani 1 1 d . . .
H32 H 0.2651 0.8372 -0.1154 0.045 Uiso 1 1 calc R . .
C42 C 0.1847(4) 0.7441(4) -0.1698(3) 0.0444(14) Uani 1 1 d . . .
H42 H 0.1779 0.7658 -0.2127 0.053 Uiso 1 1 calc R . .
C52 C 0.1442(4) 0.6731(3) -0.1664(2) 0.0401(13) Uani 1 1 d . . .
H52 H 0.1089 0.6454 -0.2063 0.048 Uiso 1 1 calc R . .
C62 C 0.1544(3) 0.6395(3) -0.1028(2) 0.0315(11) Uani 1 1 d . . .
C72 C 0.1221(3) 0.5399(3) -0.0398(2) 0.0244(9) Uani 1 1 d . . .
C82 C 0.0892(3) 0.4665(3) -0.0173(2) 0.0249(9) Uani 1 1 d . . .
C92 C 0.0403(3) 0.4008(3) -0.0536(2) 0.0305(11) Uani 1 1 d . . .
H92 H 0.0203 0.3996 -0.1017 0.037 Uiso 1 1 calc R . .
C102 C 0.0213(3) 0.3376(3) -0.0193(3) 0.0347(12) Uani 1 1 d . . .
H102 H -0.0105 0.2920 -0.0444 0.042 Uiso 1 1 calc R . .
C112 C 0.0477(3) 0.3390(3) 0.0518(3) 0.0327(11) Uani 1 1 d . . .
H112 H 0.0329 0.2949 0.0746 0.039 Uiso 1 1 calc R . .
C122 C 0.0958(3) 0.4048(3) 0.0897(2) 0.0274(10) Uani 1 1 d . . .
H122 H 0.1131 0.4062 0.1381 0.033 Uiso 1 1 calc R . .
C132 C 0.1177(3) 0.4679(3) 0.0553(2) 0.0247(9) Uani 1 1 d . . .
C142 C 0.1728(3) 0.5415(2) 0.0784(2) 0.0220(9) Uani 1 1 d . . .
C152 C 0.1736(3) 0.5848(3) 0.0195(2) 0.0227(9) Uani 1 1 d . . .
O13 O 0.4423(2) 0.68283(16) 0.39066(15) 0.0221(6) Uani 1 1 d . . .
N13 N 0.4226(2) 0.61403(19) 0.35698(17) 0.0200(7) Uani 1 1 d . . .
N23 N 0.3804(2) 0.4725(2) 0.28090(17) 0.0208(7) Uani 1 1 d . . .
N33 N 0.4795(3) 0.3590(2) 0.3421(2) 0.0277(8) Uani 1 1 d . . .
C13 C 0.3629(3) 0.3958(2) 0.2549(2) 0.0245(9) Uani 1 1 d . . .
C23 C 0.2952(3) 0.3730(3) 0.1983(2) 0.0272(10) Uani 1 1 d . . .
H23 H 0.2631 0.4099 0.1768 0.033 Uiso 1 1 calc R . .
C33 C 0.2758(3) 0.2962(3) 0.1742(3) 0.0335(11) Uani 1 1 d . . .
H33 H 0.2293 0.2803 0.1365 0.040 Uiso 1 1 calc R . .
C43 C 0.3236(4) 0.2419(3) 0.2043(3) 0.0397(13) Uani 1 1 d . . .
H43 H 0.3098 0.1895 0.1865 0.048 Uiso 1 1 calc R . .
C53 C 0.3904(4) 0.2628(3) 0.2595(3) 0.0363(12) Uani 1 1 d . . .
H53 H 0.4220 0.2249 0.2798 0.044 Uiso 1 1 calc R . .
C63 C 0.4125(3) 0.3408(3) 0.2862(2) 0.0271(10) Uani 1 1 d . . .
C73 C 0.4934(3) 0.4314(3) 0.3648(2) 0.0229(9) Uani 1 1 d . . .
C83 C 0.5563(3) 0.4726(2) 0.4234(2) 0.0217(9) Uani 1 1 d . . .
C93 C 0.6217(3) 0.4467(3) 0.4685(2) 0.0273(10) Uani 1 1 d . . .
H93 H 0.6324 0.3948 0.4639 0.033 Uiso 1 1 calc R . .
C103 C 0.6711(3) 0.4982(3) 0.5203(2) 0.0272(10) Uani 1 1 d . . .
H103 H 0.7167 0.4815 0.5515 0.033 Uiso 1 1 calc R . .
C113 C 0.6555(3) 0.5741(3) 0.5279(2) 0.0261(10) Uani 1 1 d . . .
H113 H 0.6899 0.6078 0.5646 0.031 Uiso 1 1 calc R . .
C123 C 0.5907(3) 0.6013(3) 0.4828(2) 0.0225(9) Uani 1 1 d . . .
H123 H 0.5803 0.6532 0.4880 0.027 Uiso 1 1 calc R . .
C133 C 0.5414(3) 0.5502(2) 0.4297(2) 0.0209(9) Uani 1 1 d . . .
C143 C 0.4687(3) 0.5600(2) 0.3745(2) 0.0209(9) Uani 1 1 d . . .
C153 C 0.4420(3) 0.4863(2) 0.3349(2) 0.0207(9) Uani 1 1 d . . .
O14 O 0.4039(2) 0.82543(17) 0.12678(15) 0.0260(7) Uani 1 1 d . . .
N14 N 0.3967(2) 0.7533(2) 0.10200(18) 0.0231(8) Uani 1 1 d . . .
N24 N 0.3807(2) 0.5999(2) 0.05341(18) 0.0234(8) Uani 1 1 d . . .
N34 N 0.4359(3) 0.5810(2) -0.0765(2) 0.0329(9) Uani 1 1 d . . .
C14 C 0.3754(3) 0.5279(3) 0.0195(2) 0.0268(10) Uani 1 1 d . . .
C24 C 0.3437(3) 0.4623(3) 0.0496(3) 0.0317(11) Uani 1 1 d . . .
H24 H 0.3272 0.4677 0.0931 0.038 Uiso 1 1 calc R . .
C34 C 0.3369(4) 0.3910(3) 0.0156(3) 0.0434(14) Uani 1 1 d . . .
H34 H 0.3154 0.3470 0.0358 0.052 Uiso 1 1 calc R . .
C44 C 0.3612(5) 0.3821(3) -0.0485(3) 0.0501(16) Uani 1 1 d . . .
H44 H 0.3550 0.3323 -0.0719 0.060 Uiso 1 1 calc R . .
C54 C 0.3938(4) 0.4446(3) -0.0776(3) 0.0424(13) Uani 1 1 d . . .
H54 H 0.4114 0.4374 -0.1206 0.051 Uiso 1 1 calc R . .
C64 C 0.4019(3) 0.5192(3) -0.0453(2) 0.0314(11) Uani 1 1 d . . .
C74 C 0.4453(3) 0.6477(3) -0.0408(2) 0.0300(10) Uani 1 1 d . . .
C84 C 0.4767(3) 0.7253(3) -0.0565(2) 0.0319(11) Uani 1 1 d . . .
C94 C 0.5061(4) 0.7505(3) -0.1139(3) 0.0420(13) Uani 1 1 d . . .
H94 H 0.5116 0.7150 -0.1505 0.050 Uiso 1 1 calc R . .
C104 C 0.5272(4) 0.8286(3) -0.1168(3) 0.0433(14) Uani 1 1 d . . .
H104 H 0.5471 0.8467 -0.1560 0.052 Uiso 1 1 calc R . .
C114 C 0.5200(4) 0.8813(3) -0.0635(3) 0.0396(13) Uani 1 1 d . . .
H114 H 0.5348 0.9346 -0.0670 0.048 Uiso 1 1 calc R . .
C124 C 0.4917(3) 0.8573(3) -0.0052(2) 0.0317(11) Uani 1 1 d . . .
H124 H 0.4880 0.8934 0.0315 0.038 Uiso 1 1 calc R . .
C134 C 0.4686(3) 0.7783(3) -0.0018(2) 0.0300(10) Uani 1 1 d . . .
C144 C 0.4300(3) 0.7366(3) 0.0487(2) 0.0255(10) Uani 1 1 d . . .
C154 C 0.4176(3) 0.6558(3) 0.0237(2) 0.0247(9) Uani 1 1 d . . .
O15 O 0.2702(2) 0.83366(16) 0.34149(15) 0.0233(7) Uani 1 1 d . . .
N15 N 0.2686(2) 0.86451(19) 0.28210(18) 0.0218(8) Uani 1 1 d . . .
N25 N 0.2592(3) 0.9219(2) 0.1548(2) 0.0286(9) Uani 1 1 d . . .
N35 N 0.1289(3) 1.0235(3) 0.1296(2) 0.0417(11) Uani 1 1 d . . .
C15 C 0.2470(4) 0.9595(3) 0.0951(3) 0.0333(11) Uani 1 1 d . . .
C25 C 0.2988(4) 0.9467(3) 0.0461(3) 0.0376(12) Uani 1 1 d . . .
H25 H 0.3414 0.9129 0.0536 0.045 Uiso 1 1 calc R . .
C35 C 0.2871(4) 0.9840(3) -0.0131(3) 0.0436(14) Uani 1 1 d . . .
H35 H 0.3215 0.9757 -0.0468 0.052 Uiso 1 1 calc R . .
C45 C 0.2253(5) 1.0336(4) -0.0234(3) 0.0563(17) Uani 1 1 d . . .
H45 H 0.2177 1.0581 -0.0648 0.068 Uiso 1 1 calc R . .
C55 C 0.1747(4) 1.0486(4) 0.0234(3) 0.0520(16) Uani 1 1 d . . .
H55 H 0.1343 1.0843 0.0155 0.062 Uiso 1 1 calc R . .
C65 C 0.1838(4) 1.0096(3) 0.0844(3) 0.0411(13) Uani 1 1 d . . .
C75 C 0.1421(4) 0.9866(3) 0.1859(3) 0.0372(12) Uani 1 1 d . . .
C85 C 0.0991(4) 0.9859(3) 0.2454(3) 0.0384(12) Uani 1 1 d . . .
C95 C 0.0263(4) 1.0187(3) 0.2578(3) 0.0409(13) Uani 1 1 d . . .
H95 H -0.0045 1.0469 0.2247 0.049 Uiso 1 1 calc R . .
C105 C 0.0009(4) 1.0085(3) 0.3201(3) 0.0469(15) Uani 1 1 d . . .
H105 H -0.0480 1.0306 0.3298 0.056 Uiso 1 1 calc R . .
C115 C 0.0442(4) 0.9673(3) 0.3681(3) 0.0439(14) Uani 1 1 d . . .
H115 H 0.0252 0.9623 0.4104 0.053 Uiso 1 1 calc R . .
C125 C 0.1155(4) 0.9328(3) 0.3560(3) 0.0351(12) Uani 1 1 d . . .
H125 H 0.1452 0.9044 0.3896 0.042 Uiso 1 1 calc R . .
C135 C 0.1419(3) 0.9409(3) 0.2935(3) 0.0309(11) Uani 1 1 d . . .
C145 C 0.2112(3) 0.9096(2) 0.2645(2) 0.0259(10) Uani 1 1 d . . .
C155 C 0.2078(3) 0.9390(3) 0.1974(3) 0.0310(11) Uani 1 1 d . . .
O16 O 0.2296(2) 0.66554(17) 0.43828(15) 0.0237(7) Uani 1 1 d . . .
N16 N 0.2937(2) 0.72113(19) 0.44071(18) 0.0216(8) Uani 1 1 d . . .
N26 N 0.4363(3) 0.8335(2) 0.44459(19) 0.0242(8) Uani 1 1 d . . .
N36 N 0.5125(3) 0.8960(2) 0.5823(2) 0.0322(9) Uani 1 1 d . . .
C16 C 0.5084(3) 0.8893(3) 0.4577(2) 0.0282(10) Uani 1 1 d . . .
C26 C 0.5455(3) 0.9163(3) 0.4033(3) 0.0326(11) Uani 1 1 d . . .
H26 H 0.5203 0.8968 0.3575 0.039 Uiso 1 1 calc R . .
C36 C 0.6179(4) 0.9705(3) 0.4157(3) 0.0388(13) Uani 1 1 d . . .
H36 H 0.6433 0.9876 0.3785 0.047 Uiso 1 1 calc R . .
C46 C 0.6546(4) 1.0011(3) 0.4834(3) 0.0402(13) Uani 1 1 d . . .
H46 H 0.7047 1.0387 0.4917 0.048 Uiso 1 1 calc R . .
C56 C 0.6189(4) 0.9771(3) 0.5368(3) 0.0365(12) Uani 1 1 d . . .
H56 H 0.6438 0.9990 0.5820 0.044 Uiso 1 1 calc R . .
C66 C 0.5456(3) 0.9203(3) 0.5265(2) 0.0300(10) Uani 1 1 d . . .
C76 C 0.4425(3) 0.8448(3) 0.5679(2) 0.0269(10) Uani 1 1 d . . .
C86 C 0.3891(3) 0.8080(3) 0.6124(2) 0.0279(10) Uani 1 1 d . . .
C96 C 0.3940(4) 0.8199(3) 0.6827(3) 0.0402(13) Uani 1 1 d . . .
H96 H 0.4372 0.8572 0.7099 0.048 Uiso 1 1 calc R . .
C106 C 0.3345(4) 0.7762(4) 0.7120(3) 0.0525(17) Uani 1 1 d . . .
H106 H 0.3373 0.7832 0.7602 0.063 Uiso 1 1 calc R . .
C116 C 0.2702(4) 0.7218(4) 0.6724(3) 0.0496(16) Uani 1 1 d . . .
H116 H 0.2297 0.6929 0.6941 0.059 Uiso 1 1 calc R . .
C126 C 0.2639(3) 0.7090(3) 0.6016(2) 0.0334(11) Uani 1 1 d . . .
H126 H 0.2210 0.6711 0.5748 0.040 Uiso 1 1 calc R . .
C136 C 0.3228(3) 0.7537(3) 0.5720(2) 0.0269(10) Uani 1 1 d . . .
C146 C 0.3325(3) 0.7568(2) 0.4997(2) 0.0231(9) Uani 1 1 d . . .
C156 C 0.4060(3) 0.8140(2) 0.4989(2) 0.0227(9) Uani 1 1 d . . .
O1 O 0.26740(19) 0.67432(16) 0.29744(14) 0.0203(6) Uani 1 1 d . . .
H1 H 0.2467 0.6937 0.2604 0.030 Uiso 1 1 calc R . .
O1W O 0.0966(2) 0.59431(17) 0.24320(14) 0.0224(6) Uani 1 1 d . . .
H1W1 H 0.0456 0.5684 0.2376 0.034 Uiso 1 1 d R . .
H1W2 H 0.1322 0.5694 0.2256 0.034 Uiso 1 1 d R . .
O2W O 0.41061(19) 0.77495(16) 0.27218(14) 0.0205(6) Uani 1 1 d . . .
H2W1 H 0.4627 0.7982 0.2852 0.031 Uiso 1 1 calc R . .
H2W2 H 0.4135 0.7316 0.2506 0.031 Uiso 1 1 calc R . .
O1M O 0.1168(2) 0.73267(17) 0.33957(15) 0.0253(7) Uani 1 1 d . . .
H1M H 0.1558 0.7680 0.3325 0.038 Uiso 1 1 d R . .
C1M C 0.0394(4) 0.7435(3) 0.2933(3) 0.0418(13) Uani 1 1 d . . .
H1M1 H 0.0477 0.7345 0.2459 0.063 Uiso 1 1 calc R . .
H1M2 H 0.0271 0.7962 0.3013 0.063 Uiso 1 1 calc R . .
H1M3 H -0.0094 0.7073 0.3010 0.063 Uiso 1 1 calc R . .
O2M O 0.3884(2) 0.64050(16) 0.21187(14) 0.0211(6) Uani 1 1 d . . .
C2M C 0.4712(3) 0.6195(3) 0.2060(2) 0.0274(10) Uani 1 1 d . . .
H2M1 H 0.4640 0.5663 0.1857 0.041 Uiso 1 1 calc R . .
H2M2 H 0.5082 0.6239 0.2517 0.041 Uiso 1 1 calc R . .
H2M3 H 0.4984 0.6537 0.1767 0.041 Uiso 1 1 calc R . .
O3M O 0.25788(19) 0.74217(16) 0.17273(14) 0.0205(6) Uani 1 1 d . . .
C3M C 0.1705(3) 0.7482(3) 0.1435(2) 0.0247(9) Uani 1 1 d . . .
H3M1 H 0.1363 0.6970 0.1362 0.037 Uiso 1 1 calc R . .
H3M2 H 0.1684 0.7704 0.0994 0.037 Uiso 1 1 calc R . .
H3M3 H 0.1463 0.7812 0.1747 0.037 Uiso 1 1 calc R . .
O4M O 0.4292(2) 0.93672(18) 0.24420(17) 0.0345(8) Uani 1 1 d . . .
H4M H 0.4065 0.9733 0.2595 0.052 Uiso 1 1 d R . .
C4M C 0.5019(4) 0.9659(3) 0.2174(3) 0.0484(15) Uani 1 1 d . . .
H4M1 H 0.5355 0.9242 0.2087 0.073 Uiso 1 1 calc R . .
H4M2 H 0.5385 1.0056 0.2506 0.073 Uiso 1 1 calc R . .
H4M3 H 0.4824 0.9882 0.1744 0.073 Uiso 1 1 calc R . .
Cl Cl 0.75962(11) 1.03206(9) 0.22911(8) 0.0511(4) Uani 1 1 d . . .
O1C O 0.8140(4) 1.0997(4) 0.2551(4) 0.120(3) Uani 1 1 d . . .
O2C O 0.7327(4) 0.9944(4) 0.2839(3) 0.0823(17) Uani 1 1 d . . .
O3C O 0.8073(5) 0.9830(5) 0.1963(3) 0.116(3) Uani 1 1 d . . .
O4C O 0.6839(3) 1.0483(3) 0.1824(2) 0.0633(13) Uani 1 1 d . . .
O5M O 0.3778(3) 1.0699(2) 0.2921(2) 0.0281(11) Uani 0.789(7) 1 d P A 1
H5M H 0.4156 1.0745 0.3283 0.042 Uiso 0.789(7) 1 calc PR A 1
C5M C 0.3032(6) 1.0962(4) 0.3061(4) 0.051(2) Uani 0.789(7) 1 d P A 1
H5M1 H 0.2724 1.0583 0.3303 0.077 Uiso 0.789(7) 1 calc PR A 1
H5M2 H 0.2655 1.1039 0.2630 0.077 Uiso 0.789(7) 1 calc PR A 1
H5M3 H 0.3189 1.1450 0.3349 0.077 Uiso 0.789(7) 1 calc PR A 1
O17M O 0.2557(12) 1.1258(10) 0.3713(10) 0.043(5) Uani 0.211(7) 1 d P A 2
H17M H 0.2164 1.1353 0.3398 0.065 Uiso 0.211(7) 1 calc PR A 2
C17M C 0.295(2) 1.1975(13) 0.4132(16) 0.048(8) Uani 0.211(7) 1 d P A 2
H177 H 0.2655 1.2048 0.4518 0.072 Uiso 0.211(7) 1 calc PR A 2
H178 H 0.2904 1.2408 0.3850 0.072 Uiso 0.211(7) 1 calc PR A 2
H179 H 0.3570 1.1946 0.4308 0.072 Uiso 0.211(7) 1 calc PR A 2
O6M O 0.5818(3) 0.7993(3) 0.2851(3) 0.0709(16) Uani 1 1 d . . .
H6M H 0.6068 0.7925 0.2517 0.106 Uiso 1 1 calc R . .
C6M C 0.6268(6) 0.7574(7) 0.3484(6) 0.123(5) Uani 1 1 d . . .
H6M1 H 0.6766 0.7920 0.3750 0.185 Uiso 1 1 calc R . .
H6M2 H 0.6467 0.7106 0.3310 0.185 Uiso 1 1 calc R . .
H6M3 H 0.5846 0.7439 0.3777 0.185 Uiso 1 1 calc R . .
O7M O 0.0593(3) 0.4871(3) -0.2291(2) 0.0739(18) Uani 1 1 d . . .
H7M H 0.0690 0.5098 -0.1894 0.111 Uiso 1 1 calc R . .
C7M C 0.1345(6) 0.4651(11) -0.2435(6) 0.198(9) Uani 1 1 d . . .
H7M4 H 0.1214 0.4160 -0.2718 0.296 Uiso 1 1 calc R . .
H7M5 H 0.1739 0.4596 -0.2006 0.296 Uiso 1 1 calc R . .
H7M6 H 0.1621 0.5042 -0.2685 0.296 Uiso 1 1 calc R . .
O8M O 0.5706(3) 0.4492(3) 0.2201(2) 0.0605(13) Uani 1 1 d . . .
H8M H 0.5578 0.4409 0.1772 0.091 Uiso 1 1 calc R . .
C8M C 0.6304(6) 0.4014(7) 0.2459(4) 0.097(3) Uani 1 1 d . . .
H8M1 H 0.6683 0.4271 0.2878 0.146 Uiso 1 1 calc R . .
H8M2 H 0.6657 0.3902 0.2116 0.146 Uiso 1 1 calc R . .
H8M3 H 0.5994 0.3534 0.2565 0.146 Uiso 1 1 calc R . .
O9M O 0.6864(5) 0.5856(5) 0.2621(4) 0.117(3) Uani 1 1 d . . .
H9M H 0.6505 0.5459 0.2488 0.176 Uiso 1 1 calc R . .
C9M C 0.7200(9) 0.5861(10) 0.3332(5) 0.155(6) Uani 1 1 d . . .
H9M1 H 0.7659 0.6298 0.3477 0.233 Uiso 1 1 calc R . .
H9M2 H 0.7441 0.5382 0.3420 0.233 Uiso 1 1 calc R . .
H9M3 H 0.6732 0.5905 0.3591 0.233 Uiso 1 1 calc R . .
O10M O -0.0275(5) 0.1464(4) -0.0743(4) 0.0359(17) Uani 0.50 1 d P B 3
H10M H -0.0178 0.1297 -0.0355 0.054 Uiso 0.50 1 calc PR B 3
C10M C 0.0394(6) 0.1406(5) -0.1045(5) 0.029(2) Uani 0.50 1 d P B 3
H10A H 0.0935 0.1555 -0.0709 0.043 Uiso 0.50 1 calc PR B 3
H10B H 0.0376 0.1746 -0.1417 0.043 Uiso 0.50 1 calc PR B 3
H10C H 0.0371 0.0874 -0.1234 0.043 Uiso 0.50 1 calc PR B 3
O3W O 0.682(2) 0.729(2) 0.2076(18) 0.036(8) Uiso 0.10 1 d P C 4
O4W O 0.0310(12) 0.1444(9) 0.0885(10) 0.096(7) Uani 0.50 1 d P D 4
O5W O -0.0002(13) 0.1653(11) -0.1518(10) 0.040(4) Uiso 0.20 1 d P E 4
O6W O 0.134(2) 0.8450(19) 0.5354(17) 0.026(7) Uiso 0.10 1 d P F 5
O11M O -0.0543(6) 0.1376(6) 0.0947(5) 0.063(3) Uani 0.50 1 d P G 6
H11M H -0.0829 0.1663 0.0703 0.094 Uiso 0.50 1 calc PR G 6
C11M C 0.0077(16) 0.1177(13) 0.0648(10) 0.048(5) Uani 0.50 1 d P G 6
H11A H 0.0271 0.1592 0.0383 0.072 Uiso 0.50 1 calc PR G 6
H11B H -0.0139 0.0709 0.0341 0.072 Uiso 0.50 1 calc PR G 6
H11C H 0.0567 0.1082 0.0997 0.072 Uiso 0.50 1 calc PR G 6
C12M C 0.0907(11) 0.9249(10) 0.5395(9) 0.074(4) Uiso 0.50 1 d P H 7
H12A H 0.0637 0.8899 0.5682 0.111 Uiso 0.50 1 calc PR H 7
H12B H 0.1077 0.8952 0.5019 0.111 Uiso 0.50 1 calc PR H 7
H12C H 0.0492 0.9586 0.5205 0.111 Uiso 0.50 1 calc PR H 7
O12M O 0.1611(9) 0.9674(8) 0.5774(7) 0.096(4) Uiso 0.50 1 d P H 7
H12M H 0.1614 0.9624 0.6191 0.144 Uiso 0.50 1 calc PR H 7
O7W O 0.1415(7) 0.8840(6) 0.5576(5) 0.064(3) Uiso 0.50 1 d P I 8
O13M O 0.0970(14) 0.1283(9) 0.4997(9) 0.089(5) Uani 0.40 1 d P J 9
H13M H 0.0554 0.0923 0.4915 0.133 Uiso 0.40 1 calc PR J 9
C13M C 0.1705(19) 0.1021(18) 0.4841(10) 0.112(13) Uani 0.40 1 d P J 9
H13A H 0.2218 0.1283 0.5162 0.169 Uiso 0.40 1 calc PR J 9
H13B H 0.1756 0.1127 0.4371 0.169 Uiso 0.40 1 calc PR J 9
H13C H 0.1664 0.0466 0.4879 0.169 Uiso 0.40 1 calc PR J 9
O14M O 0.8426(8) 0.8385(8) 0.3107(8) 0.079(4) Uani 0.40 1 d P K 10
H14M H 0.8556 0.7964 0.3239 0.119 Uiso 0.40 1 calc PR K 10
C14M C 0.8564(15) 0.8443(12) 0.2436(9) 0.087(8) Uani 0.40 1 d P K 10
H14A H 0.8248 0.7992 0.2142 0.131 Uiso 0.40 1 calc PR K 10
H14B H 0.9187 0.8469 0.2432 0.131 Uiso 0.40 1 calc PR K 10
H14C H 0.8355 0.8908 0.2265 0.131 Uiso 0.40 1 calc PR K 10
O15M O 0.6441(8) 0.7725(5) 0.1683(6) 0.055(3) Uani 0.40 1 d P L 11
H15M H 0.6905 0.7551 0.1831 0.083 Uiso 0.40 1 calc PR L 11
C15M C 0.6603(8) 0.8300(7) 0.1329(6) 0.031(3) Uani 0.40 1 d P L 11
H15A H 0.7232 0.8465 0.1410 0.046 Uiso 0.40 1 calc PR L 11
H15B H 0.6310 0.8727 0.1469 0.046 Uiso 0.40 1 calc PR L 11
H15C H 0.6391 0.8143 0.0839 0.046 Uiso 0.40 1 calc PR L 11
O16M O 0.7657(8) 0.6864(6) 0.1939(5) 0.072(3) Uani 0.50 1 d P M 12
H16M H 0.7534 0.6494 0.2166 0.108 Uiso 0.50 1 calc PR M 12
C16M C 0.8250(10) 0.6678(9) 0.1544(8) 0.065(4) Uani 0.50 1 d P M 12
H16A H 0.8392 0.7109 0.1277 0.098 Uiso 0.50 1 calc PR M 12
H16B H 0.7999 0.6221 0.1231 0.098 Uiso 0.50 1 calc PR M 12
H16C H 0.8780 0.6574 0.1843 0.098 Uiso 0.50 1 calc PR M 12
O19M O 0.1447(19) 0.1491(16) 0.4650(14) 0.106(9) Uiso 0.30 1 d P N 14
H19M H 0.1866 0.1759 0.4917 0.158 Uiso 0.30 1 calc PR N 14
C19M C 0.0891(17) 0.0907(15) 0.5104(13) 0.048(6) Uiso 0.30 1 d P N 14
H19A H 0.0351 0.0656 0.4808 0.073 Uiso 0.30 1 calc PR N 14
H19B H 0.0752 0.1208 0.5492 0.073 Uiso 0.30 1 calc PR N 14
H19C H 0.1246 0.0516 0.5276 0.073 Uiso 0.30 1 calc PR N 14
O18M O 0.8256(12) 0.8909(10) 0.3643(9) 0.070(5) Uiso 0.30 1 d PD O 15
H18M H 0.7711 0.8873 0.3553 0.105 Uiso 0.30 1 calc PR O 15
C18M C 0.857(2) 0.908(2) 0.4405(12) 0.099(10) Uiso 0.30 1 d PD O 15
H18A H 0.8984 0.9559 0.4493 0.149 Uiso 0.30 1 calc PR O 15
H18B H 0.8858 0.8660 0.4590 0.149 Uiso 0.30 1 calc PR O 15
H18C H 0.8074 0.9149 0.4627 0.149 Uiso 0.30 1 calc PR O 15


_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 O16 2.013(3) . ?
Ni1 O11 2.041(3) . ?
Ni1 O1 2.050(3) . ?
Ni1 O1W 2.091(3) . ?
Ni1 O1M 2.108(3) . ?
Ni1 N21 2.121(4) . ?
Ni2 O11 2.039(3) . ?
Ni2 O1 2.042(3) . ?
Ni2 O2M 2.056(3) . ?
Ni2 O12 2.066(3) . ?
Ni2 N13 2.080(4) . ?
Ni2 N23 2.189(4) . ?
Ni3 O3M 2.000(3) . ?
Ni3 O2M 2.022(3) . ?
Ni3 N12 2.047(4) . ?
Ni3 N14 2.066(4) . ?
Ni3 N24 2.244(4) . ?
Ni3 N22 2.325(4) . ?
Ni4 O3M 2.026(3) . ?
Ni4 O14 2.033(3) . ?
Ni4 O4M 2.076(3) . ?
Ni4 O2W 2.094(3) . ?
Ni4 N15 2.095(4) . ?
Ni4 N25 2.192(4) . ?
Ni5 O13 2.026(3) . ?
Ni5 O1 2.033(3) . ?
Ni5 O15 2.047(3) . ?
Ni5 N16 2.075(4) . ?
Ni5 O2W 2.146(3) . ?
Ni5 N26 2.206(4) . ?
O11 N11 1.339(4) . ?
N11 C141 1.289(6) . ?
N21 C151 1.319(6) . ?
N21 C11 1.380(6) . ?
N31 C71 1.306(7) . ?
N31 C61 1.376(7) . ?
C11 C21 1.406(7) . ?
C11 C61 1.425(7) . ?
C21 C31 1.381(7) . ?
C21 H21 0.9500 . ?
C31 C41 1.397(8) . ?
C31 H31 0.9500 . ?
C41 C51 1.372(8) . ?
C41 H41 0.9500 . ?
C51 C61 1.406(8) . ?
C51 H51 0.9500 . ?
C71 C151 1.443(6) . ?
C71 C81 1.468(7) . ?
C81 C91 1.388(7) . ?
C81 C131 1.411(7) . ?
C91 C101 1.379(8) . ?
C91 H91 0.9500 . ?
C101 C111 1.387(8) . ?
C101 H101 0.9500 . ?
C111 C121 1.396(7) . ?
C111 H111 0.9500 . ?
C121 C131 1.379(7) . ?
C121 H121 0.9500 . ?
C131 C141 1.471(6) . ?
C141 C151 1.470(7) . ?
O12 N12 1.327(4) . ?
N12 C142 1.302(5) . ?
N22 C152 1.310(6) . ?
N22 C12 1.384(6) . ?
N32 C72 1.315(6) . ?
N32 C62 1.392(6) . ?
C12 C22 1.404(6) . ?
C12 C62 1.426(6) . ?
C22 C32 1.368(7) . ?
C22 H22 0.9500 . ?
C32 C42 1.411(8) . ?
C32 H32 0.9500 . ?
C42 C52 1.346(8) . ?
C42 H42 0.9500 . ?
C52 C62 1.422(7) . ?
C52 H52 0.9500 . ?
C72 C152 1.431(6) . ?
C72 C82 1.463(6) . ?
C82 C92 1.389(6) . ?
C82 C132 1.430(6) . ?
C92 C102 1.375(7) . ?
C92 H92 0.9500 . ?
C102 C112 1.399(7) . ?
C102 H102 0.9500 . ?
C112 C122 1.397(6) . ?
C112 H112 0.9500 . ?
C122 C132 1.384(6) . ?
C122 H122 0.9500 . ?
C132 C142 1.467(6) . ?
C142 C152 1.441(6) . ?
O13 N13 1.319(4) . ?
N13 C143 1.297(6) . ?
N23 C153 1.300(6) . ?
N23 C13 1.390(5) . ?
N33 C73 1.304(6) . ?
N33 C63 1.381(6) . ?
C13 C23 1.405(6) . ?
C13 C63 1.422(7) . ?
C23 C33 1.384(6) . ?
C23 H23 0.9500 . ?
C33 C43 1.389(8) . ?
C33 H33 0.9500 . ?
C43 C53 1.374(7) . ?
C43 H43 0.9500 . ?
C53 C63 1.418(6) . ?
C53 H53 0.9500 . ?
C73 C153 1.428(6) . ?
C73 C83 1.472(6) . ?
C83 C93 1.384(6) . ?
C83 C133 1.416(6) . ?
C93 C103 1.382(7) . ?
C93 H93 0.9500 . ?
C103 C113 1.391(7) . ?
C103 H103 0.9500 . ?
C113 C123 1.389(6) . ?
C113 H113 0.9500 . ?
C123 C133 1.393(6) . ?
C123 H123 0.9500 . ?
C133 C143 1.472(6) . ?
C143 C153 1.447(6) . ?
O14 N14 1.316(5) . ?
N14 C144 1.298(6) . ?
N24 C154 1.310(6) . ?
N24 C14 1.383(6) . ?
N34 C74 1.309(6) . ?
N34 C64 1.388(6) . ?
C14 C24 1.415(7) . ?
C14 C64 1.429(7) . ?
C24 C34 1.369(7) . ?
C24 H24 0.9500 . ?
C34 C44 1.401(8) . ?
C34 H34 0.9500 . ?
C44 C54 1.365(8) . ?
C44 H44 0.9500 . ?
C54 C64 1.406(7) . ?
C54 H54 0.9500 . ?
C74 C154 1.433(6) . ?
C74 C84 1.469(7) . ?
C84 C94 1.388(7) . ?
C84 C134 1.419(7) . ?
C94 C104 1.383(8) . ?
C94 H94 0.9500 . ?
C104 C114 1.392(8) . ?
C104 H104 0.9500 . ?
C114 C124 1.388(7) . ?
C114 H114 0.9500 . ?
C124 C134 1.403(7) . ?
C124 H124 0.9500 . ?
C134 C144 1.459(7) . ?
C144 C154 1.454(6) . ?
O15 N15 1.330(5) . ?
N15 C145 1.294(6) . ?
N25 C155 1.317(6) . ?
N25 C15 1.391(6) . ?
N35 C75 1.329(7) . ?
N35 C65 1.387(7) . ?
C15 C25 1.405(8) . ?
C15 C65 1.408(8) . ?
C25 C35 1.380(7) . ?
C25 H25 0.9500 . ?
C35 C45 1.384(9) . ?
C35 H35 0.9500 . ?
C45 C55 1.362(9) . ?
C45 H45 0.9500 . ?
C55 C65 1.426(8) . ?
C55 H55 0.9500 . ?
C75 C155 1.408(8) . ?
C75 C85 1.466(8) . ?
C85 C95 1.400(8) . ?
C85 C135 1.413(7) . ?
C95 C105 1.384(8) . ?
C95 H95 0.9500 . ?
C105 C115 1.373(9) . ?
C105 H105 0.9500 . ?
C115 C125 1.391(8) . ?
C115 H115 0.9500 . ?
C125 C135 1.392(7) . ?
C125 H125 0.9500 . ?
C135 C145 1.471(7) . ?
C145 C155 1.457(7) . ?
O16 N16 1.312(4) . ?
N16 C146 1.303(5) . ?
N26 C156 1.307(6) . ?
N26 C16 1.384(6) . ?
N36 C76 1.313(6) . ?
N36 C66 1.380(7) . ?
C16 C26 1.402(7) . ?
C16 C66 1.431(6) . ?
C26 C36 1.371(7) . ?
C26 H26 0.9500 . ?
C36 C46 1.410(7) . ?
C36 H36 0.9500 . ?
C46 C56 1.356(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.410(7) . ?
C56 H56 0.9500 . ?
C76 C156 1.432(6) . ?
C76 C86 1.457(7) . ?
C86 C96 1.386(7) . ?
C86 C136 1.418(6) . ?
C96 C106 1.375(8) . ?
C96 H96 0.9500 . ?
C106 C116 1.394(8) . ?
C106 H106 0.9500 . ?
C116 C126 1.395(7) . ?
C116 H116 0.9500 . ?
C126 C136 1.381(7) . ?
C126 H126 0.9500 . ?
C136 C146 1.476(6) . ?
C146 C156 1.444(6) . ?
O1 H1 0.8600 . ?
O1W H1W1 0.8598 . ?
O1W H1W2 0.8599 . ?
O2W H2W1 0.8600 . ?
O2W H2W2 0.8600 . ?
O1M C1M 1.432(6) . ?
O1M H1M 0.8579 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.423(6) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O3M C3M 1.417(5) . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O4M C4M 1.405(7) . ?
O4M H4M 0.8400 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
Cl O1C 1.391(6) . ?
Cl O3C 1.413(7) . ?
Cl O2C 1.414(5) . ?
Cl O4C 1.446(5) . ?
O5M C5M 1.382(10) . ?
O5M H5M 0.8400 . ?
C5M H5M1 0.9800 . ?
C5M H5M2 0.9800 . ?
C5M H5M3 0.9800 . ?
O17M C17M 1.47(3) . ?
O17M H17M 0.8400 . ?
C17M H177 0.9800 . ?
C17M H178 0.9800 . ?
C17M H179 0.9800 . ?
O6M C6M 1.600(13) . ?
O6M H6M 0.8400 . ?
C6M H6M1 0.9800 . ?
C6M H6M2 0.9800 . ?
C6M H6M3 0.9800 . ?
O7M C7M 1.364(12) . ?
O7M H7M 0.8400 . ?
C7M H7M4 0.9800 . ?
C7M H7M5 0.9800 . ?
C7M H7M6 0.9800 . ?
O8M C8M 1.392(10) . ?
O8M H8M 0.8400 . ?
C8M H8M1 0.9800 . ?
C8M H8M2 0.9800 . ?
C8M H8M3 0.9800 . ?
O9M C9M 1.418(12) . ?
O9M H9M 0.8400 . ?
C9M H9M1 0.9800 . ?
C9M H9M2 0.9800 . ?
C9M H9M3 0.9800 . ?
O10M C10M 1.316(13) . ?
O10M H10M 0.8400 . ?
C10M H10A 0.9800 . ?
C10M H10B 0.9800 . ?
C10M H10C 0.9800 . ?
O11M C11M 1.30(3) . ?
O11M H11M 0.8400 . ?
C11M H11A 0.9800 . ?
C11M H11B 0.9800 . ?
C11M H11C 0.9800 . ?
C12M O12M 1.335(19) . ?
C12M H12A 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 0.9800 . ?
O12M H12M 0.8400 . ?
O13M C13M 1.38(4) . ?
O13M H13M 0.8400 . ?
C13M H13A 0.9800 . ?
C13M H13B 0.9800 . ?
C13M H13C 0.9800 . ?
O14M C14M 1.40(3) . ?
O14M H14M 0.8400 . ?
C14M H14A 0.9800 . ?
C14M H14B 0.9800 . ?
C14M H14C 0.9800 . ?
O15M C15M 1.299(16) . ?
O15M H15M 0.8400 . ?
C15M H15A 0.9800 . ?
C15M H15B 0.9800 . ?
C15M H15C 0.9800 . ?
O16M C16M 1.380(17) . ?
O16M H16M 0.8400 . ?
C16M H16A 0.9800 . ?
C16M H16B 0.9800 . ?
C16M H16C 0.9800 . ?
O19M C19M 1.68(4) . ?
O19M H19M 0.8400 . ?
C19M H19A 0.9800 . ?
C19M H19B 0.9800 . ?
C19M H19C 0.9800 . ?
O18M C18M 1.506(18) . ?
O18M H18M 0.8400 . ?
C18M H18A 0.9800 . ?
C18M H18B 0.9800 . ?
C18M H18C 0.9800 . ?

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
O16 Ni1 O11 96.43(13) . . ?
O16 Ni1 O1 94.18(12) . . ?
O11 Ni1 O1 78.33(12) . . ?
O16 Ni1 O1W 175.30(13) . . ?
O11 Ni1 O1W 88.15(12) . . ?
O1 Ni1 O1W 87.78(12) . . ?
O16 Ni1 O1M 86.56(13) . . ?
O11 Ni1 O1M 167.84(12) . . ?
O1 Ni1 O1M 89.72(12) . . ?
O1W Ni1 O1M 89.18(12) . . ?
O16 Ni1 N21 89.17(13) . . ?
O11 Ni1 N21 89.87(14) . . ?
O1 Ni1 N21 168.01(14) . . ?
O1W Ni1 N21 89.78(13) . . ?
O1M Ni1 N21 101.99(14) . . ?
O11 Ni2 O1 78.55(12) . . ?
O11 Ni2 O2M 165.96(12) . . ?
O1 Ni2 O2M 88.71(12) . . ?
O11 Ni2 O12 84.97(12) . . ?
O1 Ni2 O12 96.55(12) . . ?
O2M Ni2 O12 90.72(12) . . ?
O11 Ni2 N13 95.74(13) . . ?
O1 Ni2 N13 88.59(13) . . ?
O2M Ni2 N13 89.75(13) . . ?
O12 Ni2 N13 174.84(13) . . ?
O11 Ni2 N23 89.79(13) . . ?
O1 Ni2 N23 163.52(12) . . ?
O2M Ni2 N23 103.86(13) . . ?
O12 Ni2 N23 93.96(13) . . ?
N13 Ni2 N23 80.95(14) . . ?
O3M Ni3 O2M 93.35(12) . . ?
O3M Ni3 N12 96.32(13) . . ?
O2M Ni3 N12 88.45(13) . . ?
O3M Ni3 N14 87.13(14) . . ?
O2M Ni3 N14 96.85(13) . . ?
N12 Ni3 N14 173.51(14) . . ?
O3M Ni3 N24 165.16(13) . . ?
O2M Ni3 N24 95.52(13) . . ?
N12 Ni3 N24 95.79(14) . . ?
N14 Ni3 N24 80.03(14) . . ?
O3M Ni3 N22 97.24(13) . . ?
O2M Ni3 N22 164.17(12) . . ?
N12 Ni3 N22 78.75(14) . . ?
N14 Ni3 N22 95.40(14) . . ?
N24 Ni3 N22 76.78(14) . . ?
O3M Ni4 O14 91.19(12) . . ?
O3M Ni4 O4M 174.92(13) . . ?
O14 Ni4 O4M 89.18(14) . . ?
O3M Ni4 O2W 85.68(12) . . ?
O14 Ni4 O2W 96.05(13) . . ?
O4M Ni4 O2W 89.25(13) . . ?
O3M Ni4 N15 90.46(13) . . ?
O14 Ni4 N15 175.38(14) . . ?
O4M Ni4 N15 89.57(14) . . ?
O2W Ni4 N15 88.37(13) . . ?
O3M Ni4 N25 98.98(13) . . ?
O14 Ni4 N25 94.89(14) . . ?
O4M Ni4 N25 86.03(14) . . ?
O2W Ni4 N25 168.01(13) . . ?
N15 Ni4 N25 80.59(15) . . ?
O13 Ni5 O1 96.00(12) . . ?
O13 Ni5 O15 173.48(11) . . ?
O1 Ni5 O15 89.69(12) . . ?
O13 Ni5 N16 87.70(14) . . ?
O1 Ni5 N16 88.04(13) . . ?
O15 Ni5 N16 89.31(14) . . ?
O13 Ni5 O2W 90.03(12) . . ?
O1 Ni5 O2W 85.50(11) . . ?
O15 Ni5 O2W 93.60(12) . . ?
N16 Ni5 O2W 172.89(12) . . ?
O13 Ni5 N26 83.27(13) . . ?
O1 Ni5 N26 169.52(13) . . ?
O15 Ni5 N26 90.56(13) . . ?
N16 Ni5 N26 81.48(14) . . ?
O2W Ni5 N26 104.95(13) . . ?
N11 O11 Ni2 116.0(2) . . ?
N11 O11 Ni1 128.7(3) . . ?
Ni2 O11 Ni1 101.19(13) . . ?
C141 N11 O11 116.1(4) . . ?
C151 N21 C11 114.8(4) . . ?
C151 N21 Ni1 114.9(3) . . ?
C11 N21 Ni1 129.4(3) . . ?
C71 N31 C61 114.3(4) . . ?
N21 C11 C21 119.5(4) . . ?
N21 C11 C61 121.4(4) . . ?
C21 C11 C61 119.1(5) . . ?
C31 C21 C11 119.9(5) . . ?
C31 C21 H21 120.0 . . ?
C11 C21 H21 120.0 . . ?
C21 C31 C41 120.6(5) . . ?
C21 C31 H31 119.7 . . ?
C41 C31 H31 119.7 . . ?
C51 C41 C31 120.8(5) . . ?
C51 C41 H41 119.6 . . ?
C31 C41 H41 119.6 . . ?
C41 C51 C61 119.9(5) . . ?
C41 C51 H51 120.1 . . ?
C61 C51 H51 120.1 . . ?
N31 C61 C51 117.8(5) . . ?
N31 C61 C11 122.6(5) . . ?
C51 C61 C11 119.6(5) . . ?
N31 C71 C151 123.9(5) . . ?
N31 C71 C81 127.8(4) . . ?
C151 C71 C81 108.3(4) . . ?
C91 C81 C131 120.3(5) . . ?
C91 C81 C71 131.7(5) . . ?
C131 C81 C71 108.0(4) . . ?
C101 C91 C81 118.4(5) . . ?
C101 C91 H91 120.8 . . ?
C81 C91 H91 120.8 . . ?
C91 C101 C111 121.5(5) . . ?
C91 C101 H101 119.2 . . ?
C111 C101 H101 119.2 . . ?
C101 C111 C121 120.6(5) . . ?
C101 C111 H111 119.7 . . ?
C121 C111 H111 119.7 . . ?
C131 C121 C111 118.3(5) . . ?
C131 C121 H121 120.9 . . ?
C111 C121 H121 120.9 . . ?
C121 C131 C81 120.9(4) . . ?
C121 C131 C141 129.7(5) . . ?
C81 C131 C141 109.4(4) . . ?
N11 C141 C151 132.5(4) . . ?
N11 C141 C131 120.8(4) . . ?
C151 C141 C131 106.6(4) . . ?
N21 C151 C71 122.8(5) . . ?
N21 C151 C141 129.4(4) . . ?
C71 C151 C141 107.8(4) . . ?
N12 O12 Ni2 115.7(2) . . ?
C142 N12 O12 118.7(3) . . ?
C142 N12 Ni3 115.4(3) . . ?
O12 N12 Ni3 125.3(3) . . ?
C152 N22 C12 114.7(4) . . ?
C152 N22 Ni3 101.2(3) . . ?
C12 N22 Ni3 141.6(3) . . ?
C72 N32 C62 115.0(4) . . ?
N22 C12 C22 119.8(4) . . ?
N22 C12 C62 120.5(4) . . ?
C22 C12 C62 119.7(4) . . ?
C32 C22 C12 120.1(5) . . ?
C32 C22 H22 120.0 . . ?
C12 C22 H22 120.0 . . ?
C22 C32 C42 120.0(5) . . ?
C22 C32 H32 120.0 . . ?
C42 C32 H32 120.0 . . ?
C52 C42 C32 121.7(5) . . ?
C52 C42 H42 119.2 . . ?
C32 C42 H42 119.2 . . ?
C42 C52 C62 119.9(5) . . ?
C42 C52 H52 120.1 . . ?
C62 C52 H52 120.1 . . ?
N32 C62 C52 118.7(4) . . ?
N32 C62 C12 122.7(4) . . ?
C52 C62 C12 118.7(5) . . ?
N32 C72 C152 121.7(4) . . ?
N32 C72 C82 131.2(4) . . ?
C152 C72 C82 107.1(4) . . ?
C92 C82 C132 119.6(4) . . ?
C92 C82 C72 131.5(4) . . ?
C132 C82 C72 108.8(4) . . ?
C102 C92 C82 119.3(4) . . ?
C102 C92 H92 120.3 . . ?
C82 C92 H92 120.3 . . ?
C92 C102 C112 121.3(4) . . ?
C92 C102 H102 119.4 . . ?
C112 C102 H102 119.4 . . ?
C122 C112 C102 120.5(5) . . ?
C122 C112 H112 119.8 . . ?
C102 C112 H112 119.8 . . ?
C132 C122 C112 118.7(4) . . ?
C132 C122 H122 120.7 . . ?
C112 C122 H122 120.7 . . ?
C122 C132 C82 120.6(4) . . ?
C122 C132 C142 132.0(4) . . ?
C82 C132 C142 107.3(4) . . ?
N12 C142 C152 116.2(4) . . ?
N12 C142 C132 135.7(4) . . ?
C152 C142 C132 107.6(4) . . ?
N22 C152 C72 125.3(4) . . ?
N22 C152 C142 125.6(4) . . ?
C72 C152 C142 109.1(4) . . ?
N13 O13 Ni5 113.2(2) . . ?
C143 N13 O13 120.2(4) . . ?
C143 N13 Ni2 112.8(3) . . ?
O13 N13 Ni2 127.0(3) . . ?
C153 N23 C13 114.0(4) . . ?
C153 N23 Ni2 104.5(3) . . ?
C13 N23 Ni2 140.0(3) . . ?
C73 N33 C63 114.1(4) . . ?
N23 C13 C23 119.4(4) . . ?
N23 C13 C63 120.2(4) . . ?
C23 C13 C63 120.4(4) . . ?
C33 C23 C13 119.3(5) . . ?
C33 C23 H23 120.4 . . ?
C13 C23 H23 120.4 . . ?
C23 C33 C43 120.9(5) . . ?
C23 C33 H33 119.6 . . ?
C43 C33 H33 119.6 . . ?
C53 C43 C33 120.9(5) . . ?
C53 C43 H43 119.5 . . ?
C33 C43 H43 119.5 . . ?
C43 C53 C63 120.2(5) . . ?
C43 C53 H53 119.9 . . ?
C63 C53 H53 119.9 . . ?
N33 C63 C53 118.2(4) . . ?
N33 C63 C13 123.6(4) . . ?
C53 C63 C13 118.2(4) . . ?
N33 C73 C153 122.4(4) . . ?
N33 C73 C83 130.6(4) . . ?
C153 C73 C83 106.9(4) . . ?
C93 C83 C133 120.8(4) . . ?
C93 C83 C73 130.3(4) . . ?
C133 C83 C73 108.9(4) . . ?
C103 C93 C83 118.2(4) . . ?
C103 C93 H93 120.9 . . ?
C83 C93 H93 120.9 . . ?
C93 C103 C113 121.4(4) . . ?
C93 C103 H103 119.3 . . ?
C113 C103 H103 119.3 . . ?
C123 C113 C103 121.2(4) . . ?
C123 C113 H113 119.4 . . ?
C103 C113 H113 119.4 . . ?
C113 C123 C133 117.9(4) . . ?
C113 C123 H123 121.1 . . ?
C133 C123 H123 121.1 . . ?
C123 C133 C83 120.4(4) . . ?
C123 C133 C143 131.6(4) . . ?
C83 C133 C143 107.9(4) . . ?
N13 C143 C153 116.3(4) . . ?
N13 C143 C133 136.6(4) . . ?
C153 C143 C133 107.0(4) . . ?
N23 C153 C73 125.6(4) . . ?
N23 C153 C143 125.1(4) . . ?
C73 C153 C143 109.3(4) . . ?
N14 O14 Ni4 113.7(2) . . ?
C144 N14 O14 119.5(4) . . ?
C144 N14 Ni3 113.0(3) . . ?
O14 N14 Ni3 125.8(3) . . ?
C154 N24 C14 114.2(4) . . ?
C154 N24 Ni3 102.2(3) . . ?
C14 N24 Ni3 140.0(3) . . ?
C74 N34 C64 115.0(4) . . ?
N24 C14 C24 119.5(4) . . ?
N24 C14 C64 120.6(4) . . ?
C24 C14 C64 119.9(4) . . ?
C34 C24 C14 119.7(5) . . ?
C34 C24 H24 120.2 . . ?
C14 C24 H24 120.2 . . ?
C24 C34 C44 120.8(5) . . ?
C24 C34 H34 119.6 . . ?
C44 C34 H34 119.6 . . ?
C54 C44 C34 120.4(5) . . ?
C54 C44 H44 119.8 . . ?
C34 C44 H44 119.8 . . ?
C44 C54 C64 121.3(5) . . ?
C44 C54 H54 119.3 . . ?
C64 C54 H54 119.3 . . ?
N34 C64 C54 119.4(4) . . ?
N34 C64 C14 122.6(4) . . ?
C54 C64 C14 117.9(5) . . ?
N34 C74 C154 121.8(4) . . ?
N34 C74 C84 131.3(4) . . ?
C154 C74 C84 106.8(4) . . ?
C94 C84 C134 120.8(5) . . ?
C94 C84 C74 130.7(5) . . ?
C134 C84 C74 108.4(4) . . ?
C104 C94 C84 118.5(5) . . ?
C104 C94 H94 120.8 . . ?
C84 C94 H94 120.8 . . ?
C94 C104 C114 121.4(5) . . ?
C94 C104 H104 119.3 . . ?
C114 C104 H104 119.3 . . ?
C124 C114 C104 121.2(5) . . ?
C124 C114 H114 119.4 . . ?
C104 C114 H114 119.4 . . ?
C114 C124 C134 118.3(5) . . ?
C114 C124 H124 120.8 . . ?
C134 C124 H124 120.8 . . ?
C124 C134 C84 119.9(4) . . ?
C124 C134 C144 131.1(4) . . ?
C84 C134 C144 108.9(4) . . ?
N14 C144 C154 116.0(4) . . ?
N14 C144 C134 137.0(4) . . ?
C154 C144 C134 106.4(4) . . ?
N24 C154 C74 125.4(4) . . ?
N24 C154 C144 124.9(4) . . ?
C74 C154 C144 109.5(4) . . ?
N15 O15 Ni5 115.6(3) . . ?
C145 N15 O15 118.1(4) . . ?
C145 N15 Ni4 113.1(3) . . ?
O15 N15 Ni4 128.4(3) . . ?
C155 N25 C15 113.6(4) . . ?
C155 N25 Ni4 105.6(3) . . ?
C15 N25 Ni4 140.8(4) . . ?
C75 N35 C65 114.2(5) . . ?
N25 C15 C25 118.9(5) . . ?
N25 C15 C65 120.4(5) . . ?
C25 C15 C65 120.7(5) . . ?
C35 C25 C15 119.1(6) . . ?
C35 C25 H25 120.4 . . ?
C15 C25 H25 120.4 . . ?
C25 C35 C45 120.1(6) . . ?
C25 C35 H35 120.0 . . ?
C45 C35 H35 120.0 . . ?
C55 C45 C35 122.7(6) . . ?
C55 C45 H45 118.7 . . ?
C35 C45 H45 118.7 . . ?
C45 C55 C65 118.7(6) . . ?
C45 C55 H55 120.7 . . ?
C65 C55 H55 120.7 . . ?
N35 C65 C15 123.9(5) . . ?
N35 C65 C55 117.4(5) . . ?
C15 C65 C55 118.7(5) . . ?
N35 C75 C155 121.4(5) . . ?
N35 C75 C85 131.2(5) . . ?
C155 C75 C85 107.4(4) . . ?
C95 C85 C135 120.8(5) . . ?
C95 C85 C75 130.7(5) . . ?
C135 C85 C75 108.4(5) . . ?
C105 C95 C85 117.4(5) . . ?
C105 C95 H95 121.3 . . ?
C85 C95 H95 121.3 . . ?
C115 C105 C95 122.0(6) . . ?
C115 C105 H105 119.0 . . ?
C95 C105 H105 119.0 . . ?
C105 C115 C125 121.4(6) . . ?
C105 C115 H115 119.3 . . ?
C125 C115 H115 119.3 . . ?
C115 C125 C135 118.1(5) . . ?
C115 C125 H125 121.0 . . ?
C135 C125 H125 121.0 . . ?
C125 C135 C85 120.1(5) . . ?
C125 C135 C145 131.3(5) . . ?
C85 C135 C145 108.5(4) . . ?
N15 C145 C155 116.8(4) . . ?
N15 C145 C135 137.4(4) . . ?
C155 C145 C135 105.8(4) . . ?
N25 C155 C75 126.4(5) . . ?
N25 C155 C145 123.7(5) . . ?
C75 C155 C145 109.8(4) . . ?
N16 O16 Ni1 113.4(2) . . ?
C146 N16 O16 119.6(4) . . ?
C146 N16 Ni5 112.5(3) . . ?
O16 N16 Ni5 127.6(3) . . ?
C156 N26 C16 114.8(4) . . ?
C156 N26 Ni5 103.3(3) . . ?
C16 N26 Ni5 141.6(3) . . ?
C76 N36 C66 115.6(4) . . ?
N26 C16 C26 120.1(4) . . ?
N26 C16 C66 120.6(4) . . ?
C26 C16 C66 119.3(4) . . ?
C36 C26 C16 120.7(5) . . ?
C36 C26 H26 119.7 . . ?
C16 C26 H26 119.7 . . ?
C26 C36 C46 120.1(5) . . ?
C26 C36 H36 120.0 . . ?
C46 C36 H36 120.0 . . ?
C56 C46 C36 120.4(5) . . ?
C56 C46 H46 119.8 . . ?
C36 C46 H46 119.8 . . ?
C46 C56 C66 121.3(5) . . ?
C46 C56 H56 119.4 . . ?
C66 C56 H56 119.4 . . ?
N36 C66 C56 119.6(4) . . ?
N36 C66 C16 122.2(4) . . ?
C56 C66 C16 118.2(5) . . ?
N36 C76 C156 121.7(4) . . ?
N36 C76 C86 131.0(4) . . ?
C156 C76 C86 107.3(4) . . ?
C96 C86 C136 120.4(5) . . ?
C96 C86 C76 130.5(4) . . ?
C136 C86 C76 109.1(4) . . ?
C106 C96 C86 118.3(5) . . ?
C106 C96 H96 120.9 . . ?
C86 C96 H96 120.9 . . ?
C96 C106 C116 121.3(5) . . ?
C96 C106 H106 119.3 . . ?
C116 C106 H106 119.3 . . ?
C106 C116 C126 121.4(5) . . ?
C106 C116 H116 119.3 . . ?
C126 C116 H116 119.3 . . ?
C136 C126 C116 117.3(5) . . ?
C136 C126 H126 121.4 . . ?
C116 C126 H126 121.4 . . ?
C126 C136 C86 121.3(4) . . ?
C126 C136 C146 131.2(4) . . ?
C86 C136 C146 107.5(4) . . ?
N16 C146 C156 116.5(4) . . ?
N16 C146 C136 136.4(4) . . ?
C156 C146 C136 107.1(4) . . ?
N26 C156 C76 125.0(4) . . ?
N26 C156 C146 126.0(4) . . ?
C76 C156 C146 108.9(4) . . ?
Ni5 O1 Ni2 112.05(14) . . ?
Ni5 O1 Ni1 113.44(13) . . ?
Ni2 O1 Ni1 100.76(12) . . ?
Ni5 O1 H1 110.1 . . ?
Ni2 O1 H1 110.1 . . ?
Ni1 O1 H1 110.1 . . ?
Ni1 O1W H1W1 120.2 . . ?
Ni1 O1W H1W2 101.1 . . ?
H1W1 O1W H1W2 112.0 . . ?
Ni4 O2W Ni5 112.42(14) . . ?
Ni4 O2W H2W1 109.1 . . ?
Ni5 O2W H2W1 109.1 . . ?
Ni4 O2W H2W2 109.1 . . ?
Ni5 O2W H2W2 109.1 . . ?
H2W1 O2W H2W2 107.9 . . ?
C1M O1M Ni1 123.1(3) . . ?
C1M O1M H1M 104.8 . . ?
Ni1 O1M H1M 109.0 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M Ni3 116.6(3) . . ?
C2M O2M Ni2 116.1(3) . . ?
Ni3 O2M Ni2 113.56(14) . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C3M O3M Ni3 115.4(2) . . ?
C3M O3M Ni4 117.6(2) . . ?
Ni3 O3M Ni4 113.34(15) . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
C4M O4M Ni4 127.3(3) . . ?
C4M O4M H4M 109.5 . . ?
Ni4 O4M H4M 113.0 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
O1C Cl O3C 108.6(5) . . ?
O1C Cl O2C 109.4(4) . . ?
O3C Cl O2C 107.6(4) . . ?
O1C Cl O4C 110.5(3) . . ?
O3C Cl O4C 111.4(4) . . ?
O2C Cl O4C 109.3(3) . . ?
C17M O17M H17M 109.5 . . ?
O17M C17M H177 109.5 . . ?
O17M C17M H178 109.5 . . ?
H177 C17M H178 109.5 . . ?
O17M C17M H179 109.5 . . ?
H177 C17M H179 109.5 . . ?
H178 C17M H179 109.5 . . ?
C6M O6M H6M 109.5 . . ?
O6M C6M H6M1 109.5 . . ?
O6M C6M H6M2 109.5 . . ?
H6M1 C6M H6M2 109.5 . . ?
O6M C6M H6M3 109.5 . . ?
H6M1 C6M H6M3 109.5 . . ?
H6M2 C6M H6M3 109.5 . . ?
C7M O7M H7M 109.5 . . ?
O7M C7M H7M4 109.5 . . ?
O7M C7M H7M5 109.5 . . ?
H7M4 C7M H7M5 109.5 . . ?
O7M C7M H7M6 109.5 . . ?
H7M4 C7M H7M6 109.5 . . ?
H7M5 C7M H7M6 109.5 . . ?
C8M O8M H8M 109.5 . . ?
O8M C8M H8M1 109.5 . . ?
O8M C8M H8M2 109.5 . . ?
H8M1 C8M H8M2 109.5 . . ?
O8M C8M H8M3 109.5 . . ?
H8M1 C8M H8M3 109.5 . . ?
H8M2 C8M H8M3 109.5 . . ?
C9M O9M H9M 109.5 . . ?
O9M C9M H9M1 109.5 . . ?
O9M C9M H9M2 109.5 . . ?
H9M1 C9M H9M2 109.5 . . ?
O9M C9M H9M3 109.5 . . ?
H9M1 C9M H9M3 109.5 . . ?
H9M2 C9M H9M3 109.5 . . ?
C10M O10M H10M 109.5 . . ?
O10M C10M H10A 109.5 . . ?
O10M C10M H10B 109.5 . . ?
H10A C10M H10B 109.5 . . ?
O10M C10M H10C 109.5 . . ?
H10A C10M H10C 109.5 . . ?
H10B C10M H10C 109.5 . . ?
C11M O11M H11M 109.5 . . ?
O11M C11M H11A 109.5 . . ?
O11M C11M H11B 109.5 . . ?
H11A C11M H11B 109.5 . . ?
O11M C11M H11C 109.5 . . ?
H11A C11M H11C 109.5 . . ?
H11B C11M H11C 109.5 . . ?
O12M C12M H12A 109.5 . . ?
O12M C12M H12B 109.5 . . ?
H12A C12M H12B 109.5 . . ?
O12M C12M H12C 109.5 . . ?
H12A C12M H12C 109.5 . . ?
H12B C12M H12C 109.5 . . ?
C12M O12M H12M 109.5 . . ?
C13M O13M H13M 109.5 . . ?
O13M C13M H13A 109.5 . . ?
O13M C13M H13B 109.5 . . ?
H13A C13M H13B 109.5 . . ?
O13M C13M H13C 109.5 . . ?
H13A C13M H13C 109.5 . . ?
H13B C13M H13C 109.5 . . ?
C14M O14M H14M 109.5 . . ?
O14M C14M H14A 109.5 . . ?
O14M C14M H14B 109.5 . . ?
H14A C14M H14B 109.5 . . ?
O14M C14M H14C 109.5 . . ?
H14A C14M H14C 109.5 . . ?
H14B C14M H14C 109.5 . . ?
C15M O15M H15M 109.5 . . ?
O15M C15M H15A 109.5 . . ?
O15M C15M H15B 109.5 . . ?
H15A C15M H15B 109.5 . . ?
O15M C15M H15C 109.5 . . ?
H15A C15M H15C 109.5 . . ?
H15B C15M H15C 109.5 . . ?
C16M O16M H16M 109.5 . . ?
O16M C16M H16A 109.5 . . ?
O16M C16M H16B 109.5 . . ?
H16A C16M H16B 109.5 . . ?
O16M C16M H16C 109.5 . . ?
H16A C16M H16C 109.5 . . ?
H16B C16M H16C 109.5 . . ?
C19M O19M H19M 109.5 . . ?
O19M C19M H19A 109.5 . . ?
O19M C19M H19B 109.5 . . ?
H19A C19M H19B 109.5 . . ?
O19M C19M H19C 109.5 . . ?
H19A C19M H19C 109.5 . . ?
H19B C19M H19C 109.5 . . ?
C18M O18M H18M 109.5 . . ?
O18M C18M H18A 109.5 . . ?
O18M C18M H18B 109.5 . . ?
H18A C18M H18B 109.5 . . ?
O18M C18M H18C 109.5 . . ?
H18A C18M H18C 109.5 . . ?
H18B C18M H18C 109.5 . . ?

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
O1 Ni2 O11 N11 152.0(3) . . . . ?
O2M Ni2 O11 N11 126.8(5) . . . . ?
O12 Ni2 O11 N11 54.2(3) . . . . ?
N13 Ni2 O11 N11 -120.6(3) . . . . ?
N23 Ni2 O11 N11 -39.8(3) . . . . ?
O1 Ni2 O11 Ni1 8.29(11) . . . . ?
O2M Ni2 O11 Ni1 -16.9(5) . . . . ?
O12 Ni2 O11 Ni1 -89.45(13) . . . . ?
N13 Ni2 O11 Ni1 95.68(14) . . . . ?
N23 Ni2 O11 Ni1 176.56(13) . . . . ?
O16 Ni1 O11 N11 121.8(3) . . . . ?
O1 Ni1 O11 N11 -145.2(3) . . . . ?
O1W Ni1 O11 N11 -57.1(3) . . . . ?
O1M Ni1 O11 N11 -134.5(5) . . . . ?
N21 Ni1 O11 N11 32.7(3) . . . . ?
O16 Ni1 O11 Ni2 -101.22(13) . . . . ?
O1 Ni1 O11 Ni2 -8.27(11) . . . . ?
O1W Ni1 O11 Ni2 79.84(13) . . . . ?
O1M Ni1 O11 Ni2 2.5(6) . . . . ?
N21 Ni1 O11 Ni2 169.63(14) . . . . ?
Ni2 O11 N11 C141 -155.3(3) . . . . ?
Ni1 O11 N11 C141 -23.4(5) . . . . ?
O16 Ni1 N21 C151 -120.1(3) . . . . ?
O11 Ni1 N21 C151 -23.7(3) . . . . ?
O1 Ni1 N21 C151 -13.7(8) . . . . ?
O1W Ni1 N21 C151 64.5(3) . . . . ?
O1M Ni1 N21 C151 153.6(3) . . . . ?
O16 Ni1 N21 C11 71.5(4) . . . . ?
O11 Ni1 N21 C11 167.9(4) . . . . ?
O1 Ni1 N21 C11 177.9(5) . . . . ?
O1W Ni1 N21 C11 -103.9(4) . . . . ?
O1M Ni1 N21 C11 -14.8(4) . . . . ?
C151 N21 C11 C21 175.5(5) . . . . ?
Ni1 N21 C11 C21 -16.1(7) . . . . ?
C151 N21 C11 C61 -3.6(7) . . . . ?
Ni1 N21 C11 C61 164.8(4) . . . . ?
N21 C11 C21 C31 179.1(5) . . . . ?
C61 C11 C21 C31 -1.7(8) . . . . ?
C11 C21 C31 C41 0.4(9) . . . . ?
C21 C31 C41 C51 1.7(10) . . . . ?
C31 C41 C51 C61 -2.3(11) . . . . ?
C71 N31 C61 C51 -176.9(6) . . . . ?
C71 N31 C61 C11 3.0(8) . . . . ?
C41 C51 C61 N31 -179.2(6) . . . . ?
C41 C51 C61 C11 0.9(10) . . . . ?
N21 C11 C61 N31 0.4(9) . . . . ?
C21 C11 C61 N31 -178.8(5) . . . . ?
N21 C11 C61 C51 -179.8(5) . . . . ?
C21 C11 C61 C51 1.1(9) . . . . ?
C61 N31 C71 C151 -3.0(8) . . . . ?
C61 N31 C71 C81 179.0(5) . . . . ?
N31 C71 C81 C91 -1.7(10) . . . . ?
C151 C71 C81 C91 -180.0(6) . . . . ?
N31 C71 C81 C131 179.3(5) . . . . ?
C151 C71 C81 C131 1.1(6) . . . . ?
C131 C81 C91 C101 -0.4(8) . . . . ?
C71 C81 C91 C101 -179.2(6) . . . . ?
C81 C91 C101 C111 0.9(9) . . . . ?
C91 C101 C111 C121 -0.2(10) . . . . ?
C101 C111 C121 C131 -0.9(9) . . . . ?
C111 C121 C131 C81 1.3(8) . . . . ?
C111 C121 C131 C141 179.5(5) . . . . ?
C91 C81 C131 C121 -0.7(8) . . . . ?
C71 C81 C131 C121 178.4(5) . . . . ?
C91 C81 C131 C141 -179.3(5) . . . . ?
C71 C81 C131 C141 -0.2(6) . . . . ?
O11 N11 C141 C151 -2.0(7) . . . . ?
O11 N11 C141 C131 -177.3(4) . . . . ?
C121 C131 C141 N11 -2.7(8) . . . . ?
C81 C131 C141 N11 175.7(4) . . . . ?
C121 C131 C141 C151 -179.2(5) . . . . ?
C81 C131 C141 C151 -0.8(5) . . . . ?
C11 N21 C151 C71 3.7(7) . . . . ?
Ni1 N21 C151 C71 -166.4(4) . . . . ?
C11 N21 C151 C141 -176.9(5) . . . . ?
Ni1 N21 C151 C141 13.0(6) . . . . ?
N31 C71 C151 N21 -0.3(8) . . . . ?
C81 C71 C151 N21 178.0(4) . . . . ?
N31 C71 C151 C141 -179.9(5) . . . . ?
C81 C71 C151 C141 -1.5(5) . . . . ?
N11 C141 C151 N21 6.0(9) . . . . ?
C131 C141 C151 N21 -178.1(5) . . . . ?
N11 C141 C151 C71 -174.5(5) . . . . ?
C131 C141 C151 C71 1.4(5) . . . . ?
O11 Ni2 O12 N12 150.4(3) . . . . ?
O1 Ni2 O12 N12 72.6(3) . . . . ?
O2M Ni2 O12 N12 -16.2(3) . . . . ?
N23 Ni2 O12 N12 -120.2(3) . . . . ?
Ni2 O12 N12 C142 172.6(3) . . . . ?
Ni2 O12 N12 Ni3 2.3(4) . . . . ?
O3M Ni3 N12 C142 109.5(3) . . . . ?
O2M Ni3 N12 C142 -157.3(3) . . . . ?
N24 Ni3 N12 C142 -62.0(3) . . . . ?
N22 Ni3 N12 C142 13.3(3) . . . . ?
O3M Ni3 N12 O12 -80.0(3) . . . . ?
O2M Ni3 N12 O12 13.2(3) . . . . ?
N24 Ni3 N12 O12 108.6(3) . . . . ?
N22 Ni3 N12 O12 -176.1(3) . . . . ?
O3M Ni3 N22 C152 -109.0(3) . . . . ?
O2M Ni3 N22 C152 22.6(6) . . . . ?
N12 Ni3 N22 C152 -14.0(3) . . . . ?
N14 Ni3 N22 C152 163.2(3) . . . . ?
N24 Ni3 N22 C152 84.8(3) . . . . ?
O3M Ni3 N22 C12 91.6(5) . . . . ?
O2M Ni3 N22 C12 -136.8(5) . . . . ?
N12 Ni3 N22 C12 -173.4(5) . . . . ?
N14 Ni3 N22 C12 3.8(5) . . . . ?
N24 Ni3 N22 C12 -74.6(5) . . . . ?
C152 N22 C12 C22 177.4(4) . . . . ?
Ni3 N22 C12 C22 -24.9(8) . . . . ?
C152 N22 C12 C62 -2.6(7) . . . . ?
Ni3 N22 C12 C62 155.0(4) . . . . ?
N22 C12 C22 C32 179.6(5) . . . . ?
C62 C12 C22 C32 -0.4(8) . . . . ?
C12 C22 C32 C42 1.1(8) . . . . ?
C22 C32 C42 C52 -0.5(9) . . . . ?
C32 C42 C52 C62 -0.7(10) . . . . ?
C72 N32 C62 C52 -176.6(5) . . . . ?
C72 N32 C62 C12 3.4(7) . . . . ?
C42 C52 C62 N32 -178.7(6) . . . . ?
C42 C52 C62 C12 1.3(9) . . . . ?
N22 C12 C62 N32 -0.8(8) . . . . ?
C22 C12 C62 N32 179.2(5) . . . . ?
N22 C12 C62 C52 179.2(5) . . . . ?
C22 C12 C62 C52 -0.8(8) . . . . ?
C62 N32 C72 C152 -2.7(7) . . . . ?
C62 N32 C72 C82 179.9(5) . . . . ?
N32 C72 C82 C92 1.6(9) . . . . ?
C152 C72 C82 C92 -176.1(5) . . . . ?
N32 C72 C82 C132 179.8(5) . . . . ?
C152 C72 C82 C132 2.1(5) . . . . ?
C132 C82 C92 C102 -1.0(7) . . . . ?
C72 C82 C92 C102 177.1(5) . . . . ?
C82 C92 C102 C112 2.1(8) . . . . ?
C92 C102 C112 C122 -1.1(8) . . . . ?
C102 C112 C122 C132 -1.0(8) . . . . ?
C112 C122 C132 C82 2.1(7) . . . . ?
C112 C122 C132 C142 -174.0(5) . . . . ?
C92 C82 C132 C122 -1.2(7) . . . . ?
C72 C82 C132 C122 -179.6(4) . . . . ?
C92 C82 C132 C142 175.8(4) . . . . ?
C72 C82 C132 C142 -2.6(5) . . . . ?
O12 N12 C142 C152 178.8(4) . . . . ?
Ni3 N12 C142 C152 -10.0(5) . . . . ?
O12 N12 C142 C132 -10.5(8) . . . . ?
Ni3 N12 C142 C132 160.7(5) . . . . ?
C122 C132 C142 N12 7.5(10) . . . . ?
C82 C132 C142 N12 -169.0(5) . . . . ?
C122 C132 C142 C152 178.7(5) . . . . ?
C82 C132 C142 C152 2.2(5) . . . . ?
C12 N22 C152 C72 3.5(7) . . . . ?
Ni3 N22 C152 C72 -162.5(4) . . . . ?
C12 N22 C152 C142 -179.1(4) . . . . ?
Ni3 N22 C152 C142 14.8(5) . . . . ?
N32 C72 C152 N22 -0.9(8) . . . . ?
C82 C72 C152 N22 177.1(4) . . . . ?
N32 C72 C152 C142 -178.6(4) . . . . ?
C82 C72 C152 C142 -0.6(5) . . . . ?
N12 C142 C152 N22 -5.5(7) . . . . ?
C132 C142 C152 N22 -178.7(4) . . . . ?
N12 C142 C152 C72 172.2(4) . . . . ?
C132 C142 C152 C72 -1.0(5) . . . . ?
O1 Ni5 O13 N13 6.5(3) . . . . ?
N16 Ni5 O13 N13 94.3(3) . . . . ?
O2W Ni5 O13 N13 -79.0(3) . . . . ?
N26 Ni5 O13 N13 175.9(3) . . . . ?
Ni5 O13 N13 C143 -174.0(3) . . . . ?
Ni5 O13 N13 Ni2 6.1(4) . . . . ?
O11 Ni2 N13 C143 86.7(3) . . . . ?
O1 Ni2 N13 C143 165.0(3) . . . . ?
O2M Ni2 N13 C143 -106.2(3) . . . . ?
N23 Ni2 N13 C143 -2.2(3) . . . . ?
O11 Ni2 N13 O13 -93.4(3) . . . . ?
O1 Ni2 N13 O13 -15.0(3) . . . . ?
O2M Ni2 N13 O13 73.7(3) . . . . ?
N23 Ni2 N13 O13 177.7(3) . . . . ?
O11 Ni2 N23 C153 -91.5(3) . . . . ?
O1 Ni2 N23 C153 -46.9(6) . . . . ?
O2M Ni2 N23 C153 91.8(3) . . . . ?
O12 Ni2 N23 C153 -176.4(3) . . . . ?
N13 Ni2 N23 C153 4.4(3) . . . . ?
O11 Ni2 N23 C13 72.8(5) . . . . ?
O1 Ni2 N23 C13 117.4(5) . . . . ?
O2M Ni2 N23 C13 -103.9(4) . . . . ?
O12 Ni2 N23 C13 -12.2(5) . . . . ?
N13 Ni2 N23 C13 168.6(5) . . . . ?
C153 N23 C13 C23 177.5(4) . . . . ?
Ni2 N23 C13 C23 14.1(7) . . . . ?
C153 N23 C13 C63 -1.7(6) . . . . ?
Ni2 N23 C13 C63 -165.0(3) . . . . ?
N23 C13 C23 C33 -177.6(4) . . . . ?
C63 C13 C23 C33 1.6(7) . . . . ?
C13 C23 C33 C43 -1.4(8) . . . . ?
C23 C33 C43 C53 1.0(9) . . . . ?
C33 C43 C53 C63 -0.7(9) . . . . ?
C73 N33 C63 C53 -177.6(4) . . . . ?
C73 N33 C63 C13 0.7(7) . . . . ?
C43 C53 C63 N33 179.3(5) . . . . ?
C43 C53 C63 C13 0.9(8) . . . . ?
N23 C13 C63 N33 -0.5(7) . . . . ?
C23 C13 C63 N33 -179.7(4) . . . . ?
N23 C13 C63 C53 177.9(4) . . . . ?
C23 C13 C63 C53 -1.3(7) . . . . ?
C63 N33 C73 C153 1.2(6) . . . . ?
C63 N33 C73 C83 178.3(4) . . . . ?
N33 C73 C83 C93 4.2(8) . . . . ?
C153 C73 C83 C93 -178.4(5) . . . . ?
N33 C73 C83 C133 -175.8(5) . . . . ?
C153 C73 C83 C133 1.6(5) . . . . ?
C133 C83 C93 C103 1.0(7) . . . . ?
C73 C83 C93 C103 -179.0(4) . . . . ?
C83 C93 C103 C113 0.6(7) . . . . ?
C93 C103 C113 C123 -1.2(7) . . . . ?
C103 C113 C123 C133 0.2(7) . . . . ?
C113 C123 C133 C83 1.4(6) . . . . ?
C113 C123 C133 C143 179.4(4) . . . . ?
C93 C83 C133 C123 -2.0(6) . . . . ?
C73 C83 C133 C123 178.0(4) . . . . ?
C93 C83 C133 C143 179.5(4) . . . . ?
C73 C83 C133 C143 -0.5(5) . . . . ?
O13 N13 C143 C153 179.7(4) . . . . ?
Ni2 N13 C143 C153 -0.4(5) . . . . ?
O13 N13 C143 C133 5.3(8) . . . . ?
Ni2 N13 C143 C133 -174.8(4) . . . . ?
C123 C133 C143 N13 -4.3(9) . . . . ?
C83 C133 C143 N13 173.9(5) . . . . ?
C123 C133 C143 C153 -179.0(4) . . . . ?
C83 C133 C143 C153 -0.8(5) . . . . ?
C13 N23 C153 C73 3.8(6) . . . . ?
Ni2 N23 C153 C73 172.8(4) . . . . ?
C13 N23 C153 C143 -175.5(4) . . . . ?
Ni2 N23 C153 C143 -6.5(5) . . . . ?
N33 C73 C153 N23 -3.9(7) . . . . ?
C83 C73 C153 N23 178.5(4) . . . . ?
N33 C73 C153 C143 175.6(4) . . . . ?
C83 C73 C153 C143 -2.1(5) . . . . ?
N13 C143 C153 N23 5.3(6) . . . . ?
C133 C143 C153 N23 -178.7(4) . . . . ?
N13 C143 C153 C73 -174.1(4) . . . . ?
C133 C143 C153 C73 1.8(5) . . . . ?
O3M Ni4 O14 N14 -23.6(3) . . . . ?
O4M Ni4 O14 N14 151.3(3) . . . . ?
O2W Ni4 O14 N14 62.2(3) . . . . ?
N25 Ni4 O14 N14 -122.7(3) . . . . ?
Ni4 O14 N14 C144 175.2(3) . . . . ?
Ni4 O14 N14 Ni3 10.8(4) . . . . ?
O3M Ni3 N14 C144 -156.6(3) . . . . ?
O2M Ni3 N14 C144 110.4(3) . . . . ?
N24 Ni3 N14 C144 16.0(3) . . . . ?
N22 Ni3 N14 C144 -59.6(3) . . . . ?
O3M Ni3 N14 O14 8.7(3) . . . . ?
O2M Ni3 N14 O14 -84.4(3) . . . . ?
N24 Ni3 N14 O14 -178.8(3) . . . . ?
N22 Ni3 N14 O14 105.7(3) . . . . ?
O3M Ni3 N24 C154 14.3(7) . . . . ?
O2M Ni3 N24 C154 -112.1(3) . . . . ?
N12 Ni3 N24 C154 158.9(3) . . . . ?
N14 Ni3 N24 C154 -16.1(3) . . . . ?
N22 Ni3 N24 C154 81.9(3) . . . . ?
O3M Ni3 N24 C14 -141.2(5) . . . . ?
O2M Ni3 N24 C14 92.4(5) . . . . ?
N12 Ni3 N24 C14 3.4(5) . . . . ?
N14 Ni3 N24 C14 -171.6(5) . . . . ?
N22 Ni3 N24 C14 -73.6(5) . . . . ?
C154 N24 C14 C24 174.6(4) . . . . ?
Ni3 N24 C14 C24 -31.8(7) . . . . ?
C154 N24 C14 C64 -5.2(6) . . . . ?
Ni3 N24 C14 C64 148.4(4) . . . . ?
N24 C14 C24 C34 178.8(5) . . . . ?
C64 C14 C24 C34 -1.3(8) . . . . ?
C14 C24 C34 C44 0.2(9) . . . . ?
C24 C34 C44 C54 1.3(10) . . . . ?
C34 C44 C54 C64 -1.6(10) . . . . ?
C74 N34 C64 C54 -176.4(5) . . . . ?
C74 N34 C64 C14 2.7(7) . . . . ?
C44 C54 C64 N34 179.5(6) . . . . ?
C44 C54 C64 C14 0.4(9) . . . . ?
N24 C14 C64 N34 1.8(8) . . . . ?
C24 C14 C64 N34 -178.1(5) . . . . ?
N24 C14 C64 C54 -179.1(5) . . . . ?
C24 C14 C64 C54 1.0(8) . . . . ?
C64 N34 C74 C154 -3.4(7) . . . . ?
C64 N34 C74 C84 -178.4(5) . . . . ?
N34 C74 C84 C94 -0.5(10) . . . . ?
C154 C74 C84 C94 -176.1(6) . . . . ?
N34 C74 C84 C134 176.3(5) . . . . ?
C154 C74 C84 C134 0.7(6) . . . . ?
C134 C84 C94 C104 -0.1(9) . . . . ?
C74 C84 C94 C104 176.3(6) . . . . ?
C84 C94 C104 C114 0.4(9) . . . . ?
C94 C104 C114 C124 0.3(10) . . . . ?
C104 C114 C124 C134 -1.3(8) . . . . ?
C114 C124 C134 C84 1.5(8) . . . . ?
C114 C124 C134 C144 -173.9(5) . . . . ?
C94 C84 C134 C124 -0.8(8) . . . . ?
C74 C84 C134 C124 -178.0(5) . . . . ?
C94 C84 C134 C144 175.5(5) . . . . ?
C74 C84 C134 C144 -1.6(6) . . . . ?
O14 N14 C144 C154 -178.7(4) . . . . ?
Ni3 N14 C144 C154 -12.5(5) . . . . ?
O14 N14 C144 C134 -9.4(8) . . . . ?
Ni3 N14 C144 C134 156.9(5) . . . . ?
C124 C134 C144 N14 7.7(10) . . . . ?
C84 C134 C144 N14 -168.1(5) . . . . ?
C124 C134 C144 C154 177.7(5) . . . . ?
C84 C134 C144 C154 1.9(5) . . . . ?
C14 N24 C154 C74 4.7(7) . . . . ?
Ni3 N24 C154 C74 -158.3(4) . . . . ?
C14 N24 C154 C144 179.2(4) . . . . ?
Ni3 N24 C154 C144 16.2(5) . . . . ?
N34 C74 C154 N24 -0.3(8) . . . . ?
C84 C74 C154 N24 175.8(5) . . . . ?
N34 C74 C154 C144 -175.6(5) . . . . ?
C84 C74 C154 C144 0.5(5) . . . . ?
N14 C144 C154 N24 -4.3(7) . . . . ?
C134 C144 C154 N24 -176.8(4) . . . . ?
N14 C144 C154 C74 171.0(4) . . . . ?
C134 C144 C154 C74 -1.5(5) . . . . ?
O1 Ni5 O15 N15 -78.8(3) . . . . ?
N16 Ni5 O15 N15 -166.8(3) . . . . ?
O2W Ni5 O15 N15 6.7(3) . . . . ?
N26 Ni5 O15 N15 111.7(3) . . . . ?
Ni5 O15 N15 C145 173.9(3) . . . . ?
Ni5 O15 N15 Ni4 1.3(4) . . . . ?
O3M Ni4 N15 C145 -95.9(3) . . . . ?
O4M Ni4 N15 C145 89.2(3) . . . . ?
O2W Ni4 N15 C145 178.4(3) . . . . ?
N25 Ni4 N15 C145 3.1(3) . . . . ?
O3M Ni4 N15 O15 77.0(3) . . . . ?
O4M Ni4 N15 O15 -97.9(3) . . . . ?
O2W Ni4 N15 O15 -8.7(3) . . . . ?
N25 Ni4 N15 O15 176.0(3) . . . . ?
O3M Ni4 N25 C155 86.1(3) . . . . ?
O14 Ni4 N25 C155 178.1(3) . . . . ?
O4M Ni4 N25 C155 -93.0(3) . . . . ?
O2W Ni4 N25 C155 -26.0(8) . . . . ?
N15 Ni4 N25 C155 -2.8(3) . . . . ?
O3M Ni4 N25 C15 -94.5(5) . . . . ?
O14 Ni4 N25 C15 -2.6(5) . . . . ?
O4M Ni4 N25 C15 86.3(5) . . . . ?
O2W Ni4 N25 C15 153.3(6) . . . . ?
N15 Ni4 N25 C15 176.5(5) . . . . ?
C155 N25 C15 C25 179.2(4) . . . . ?
Ni4 N25 C15 C25 -0.1(8) . . . . ?
C155 N25 C15 C65 -0.5(7) . . . . ?
Ni4 N25 C15 C65 -179.8(4) . . . . ?
N25 C15 C25 C35 -179.8(5) . . . . ?
C65 C15 C25 C35 -0.1(8) . . . . ?
C15 C25 C35 C45 0.3(8) . . . . ?
C25 C35 C45 C55 0.9(10) . . . . ?
C35 C45 C55 C65 -2.3(11) . . . . ?
C75 N35 C65 C15 1.5(8) . . . . ?
C75 N35 C65 C55 -178.8(5) . . . . ?
N25 C15 C65 N35 -1.9(8) . . . . ?
C25 C15 C65 N35 178.4(5) . . . . ?
N25 C15 C65 C55 178.4(5) . . . . ?
C25 C15 C65 C55 -1.3(8) . . . . ?
C45 C55 C65 N35 -177.3(6) . . . . ?
C45 C55 C65 C15 2.4(9) . . . . ?
C65 N35 C75 C155 1.1(8) . . . . ?
C65 N35 C75 C85 179.7(6) . . . . ?
N35 C75 C85 C95 6.5(10) . . . . ?
C155 C75 C85 C95 -174.7(6) . . . . ?
N35 C75 C85 C135 -176.1(6) . . . . ?
C155 C75 C85 C135 2.7(6) . . . . ?
C135 C85 C95 C105 3.1(8) . . . . ?
C75 C85 C95 C105 -179.7(6) . . . . ?
C85 C95 C105 C115 -0.6(9) . . . . ?
C95 C105 C115 C125 -0.9(9) . . . . ?
C105 C115 C125 C135 -0.1(8) . . . . ?
C115 C125 C135 C85 2.7(8) . . . . ?
C115 C125 C135 C145 -177.4(5) . . . . ?
C95 C85 C135 C125 -4.2(8) . . . . ?
C75 C85 C135 C125 178.0(5) . . . . ?
C95 C85 C135 C145 175.8(5) . . . . ?
C75 C85 C135 C145 -2.0(6) . . . . ?
O15 N15 C145 C155 -176.5(4) . . . . ?
Ni4 N15 C145 C155 -2.8(5) . . . . ?
O15 N15 C145 C135 1.5(8) . . . . ?
Ni4 N15 C145 C135 175.1(5) . . . . ?
C125 C135 C145 N15 2.4(10) . . . . ?
C85 C135 C145 N15 -177.6(5) . . . . ?
C125 C135 C145 C155 -179.4(5) . . . . ?
C85 C135 C145 C155 0.5(5) . . . . ?
C15 N25 C155 C75 3.3(7) . . . . ?
Ni4 N25 C155 C75 -177.1(4) . . . . ?
C15 N25 C155 C145 -177.1(4) . . . . ?
Ni4 N25 C155 C145 2.4(5) . . . . ?
N35 C75 C155 N25 -3.8(8) . . . . ?
C85 C75 C155 N25 177.2(5) . . . . ?
N35 C75 C155 C145 176.5(5) . . . . ?
C85 C75 C155 C145 -2.4(6) . . . . ?
N15 C145 C155 N25 0.1(7) . . . . ?
C135 C145 C155 N25 -178.5(4) . . . . ?
N15 C145 C155 C75 179.7(4) . . . . ?
C135 C145 C155 C75 1.2(5) . . . . ?
O11 Ni1 O16 N16 96.7(3) . . . . ?
O1 Ni1 O16 N16 18.0(3) . . . . ?
O1M Ni1 O16 N16 -71.4(3) . . . . ?
N21 Ni1 O16 N16 -173.5(3) . . . . ?
Ni1 O16 N16 C146 172.2(3) . . . . ?
Ni1 O16 N16 Ni5 -15.3(4) . . . . ?
O13 Ni5 N16 C146 80.2(3) . . . . ?
O1 Ni5 N16 C146 176.3(3) . . . . ?
O15 Ni5 N16 C146 -94.0(3) . . . . ?
N26 Ni5 N16 C146 -3.4(3) . . . . ?
O13 Ni5 N16 O16 -92.7(3) . . . . ?
O1 Ni5 N16 O16 3.4(3) . . . . ?
O15 Ni5 N16 O16 93.1(3) . . . . ?
N26 Ni5 N16 O16 -176.3(4) . . . . ?
O13 Ni5 N26 C156 -85.4(3) . . . . ?
O1 Ni5 N26 C156 1.2(9) . . . . ?
O15 Ni5 N26 C156 92.5(3) . . . . ?
N16 Ni5 N26 C156 3.3(3) . . . . ?
O13 Ni5 N26 C16 88.5(5) . . . . ?
O1 Ni5 N26 C16 175.1(6) . . . . ?
O15 Ni5 N26 C16 -93.6(5) . . . . ?
N16 Ni5 N26 C16 177.2(5) . . . . ?
O2W Ni5 N26 C16 0.3(5) . . . . ?
C156 N26 C16 C26 -178.5(4) . . . . ?
Ni5 N26 C16 C26 8.1(8) . . . . ?
C156 N26 C16 C66 1.1(6) . . . . ?
Ni5 N26 C16 C66 -172.3(4) . . . . ?
N26 C16 C26 C36 -178.9(5) . . . . ?
C66 C16 C26 C36 1.5(8) . . . . ?
C16 C26 C36 C46 -1.4(8) . . . . ?
C26 C36 C46 C56 0.1(9) . . . . ?
C36 C46 C56 C66 1.2(9) . . . . ?
C76 N36 C66 C56 177.9(5) . . . . ?
C76 N36 C66 C16 -2.8(7) . . . . ?
C46 C56 C66 N36 178.3(5) . . . . ?
C46 C56 C66 C16 -1.1(8) . . . . ?
N26 C16 C66 N36 0.8(7) . . . . ?
C26 C16 C66 N36 -179.6(5) . . . . ?
N26 C16 C66 C56 -179.9(5) . . . . ?
C26 C16 C66 C56 -0.3(7) . . . . ?
C66 N36 C76 C156 2.9(7) . . . . ?
C66 N36 C76 C86 -178.2(5) . . . . ?
N36 C76 C86 C96 4.4(10) . . . . ?
C156 C76 C86 C96 -176.7(6) . . . . ?
N36 C76 C86 C136 -177.0(5) . . . . ?
C156 C76 C86 C136 2.0(6) . . . . ?
C136 C86 C96 C106 1.7(9) . . . . ?
C76 C86 C96 C106 -179.8(6) . . . . ?
C86 C96 C106 C116 -0.7(10) . . . . ?
C96 C106 C116 C126 0.6(11) . . . . ?
C106 C116 C126 C136 -1.5(10) . . . . ?
C116 C126 C136 C86 2.6(8) . . . . ?
C116 C126 C136 C146 -177.8(6) . . . . ?
C96 C86 C136 C126 -2.8(8) . . . . ?
C76 C86 C136 C126 178.4(5) . . . . ?
C96 C86 C136 C146 177.5(5) . . . . ?
C76 C86 C136 C146 -1.3(5) . . . . ?
O16 N16 C146 C156 176.2(4) . . . . ?
Ni5 N16 C146 C156 2.7(5) . . . . ?
O16 N16 C146 C136 -2.0(8) . . . . ?
Ni5 N16 C146 C136 -175.6(5) . . . . ?
C126 C136 C146 N16 -1.1(10) . . . . ?
C86 C136 C146 N16 178.5(5) . . . . ?
C126 C136 C146 C156 -179.5(5) . . . . ?
C86 C136 C146 C156 0.1(5) . . . . ?
C16 N26 C156 C76 -1.0(7) . . . . ?
Ni5 N26 C156 C76 174.8(4) . . . . ?
C16 N26 C156 C146 -179.1(4) . . . . ?
Ni5 N26 C156 C146 -3.3(5) . . . . ?
N36 C76 C156 N26 -1.1(8) . . . . ?
C86 C76 C156 N26 179.8(4) . . . . ?
N36 C76 C156 C146 177.2(4) . . . . ?
C86 C76 C156 C146 -1.9(5) . . . . ?
N16 C146 C156 N26 0.7(7) . . . . ?
C136 C146 C156 N26 179.4(4) . . . . ?
N16 C146 C156 C76 -177.7(4) . . . . ?
C136 C146 C156 C76 1.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.874
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.122

data_global

# Attachment '4.cif'


data_at639a
#TrackingRef '4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C122 H91.5 N25.5 Ni7 O16.5, 2(Cl O4), 4(C2 H3 N), 0.25(H2 O)'
_chemical_formula_sum            'C130 H104 Cl2 N29.50 Ni7 O24.75'
_chemical_formula_weight         2953.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1
_symmetry_space_group_name_Hall  -p1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.314(7)
_cell_length_b                   18.903(6)
_cell_length_c                   19.287(6)
_cell_angle_alpha                96.06(3)
_cell_angle_beta                 106.28(3)
_cell_angle_gamma                101.89(3)
_cell_volume                     6174(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    5922
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.8

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3033
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      80(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  'Xcalibur with Ruby CCD'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61933
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.2027
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         28.80
_reflns_number_total             28103
_reflns_number_gt                12546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,2008'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,2008'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0565P)²] where P=(Fo²+2Fc²)/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         28103
_refine_ls_number_parameters     1818
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.011
_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 0.41725(5) 0.24349(5) 0.26354(4) 0.0322(2) Uani 1 1 d . . .
Ni2 Ni 0.52929(5) 0.13820(5) 0.34183(4) 0.0300(2) Uani 1 1 d . . .
Ni3 Ni 0.36091(5) 0.08410(5) 0.19132(4) 0.0309(2) Uani 1 1 d . . .
Ni4 Ni 0.20146(5) 0.14641(5) 0.20509(4) 0.0343(2) Uani 1 1 d . . .
Ni5 Ni 0.25453(5) 0.33622(5) 0.23821(4) 0.0356(3) Uani 1 1 d . . .
Ni6 Ni 0.40386(6) 0.36340(5) 0.13220(4) 0.0391(3) Uani 1 1 d . . .
Ni7 Ni 0.55841(5) 0.32343(5) 0.39926(4) 0.0327(2) Uani 1 1 d . . .
O1 O 0.3207(2) 0.1595(2) 0.2482(2) 0.0294(11) Uani 1 1 d . . .
H1 H 0.3268 0.1468 0.2906 0.035 Uiso 1 1 calc R . .
O10 O 0.3661(3) 0.3222(2) 0.2996(2) 0.0350(12) Uani 1 1 d . . .
O20 O 0.4671(3) 0.3714(2) 0.4033(2) 0.0334(12) Uani 1 1 d . . .
N10 N 0.2938(3) 0.4301(3) 0.3165(3) 0.0396(16) Uani 1 1 d . . .
H10A H 0.3085 0.4695 0.2949 0.048 Uiso 1 1 calc R . .
H10B H 0.2529 0.4372 0.3330 0.048 Uiso 1 1 calc R . .
C10 C 0.4021(4) 0.3696(4) 0.3588(4) 0.0337(18) Uani 1 1 d . . .
C20 C 0.3610(4) 0.4285(4) 0.3806(3) 0.0384(19) Uani 1 1 d . . .
C30 C 0.4210(4) 0.5030(4) 0.4042(4) 0.052(2) Uani 1 1 d . . .
H30A H 0.4339 0.5187 0.3614 0.078 Uiso 1 1 calc R . .
H30B H 0.4686 0.4986 0.4406 0.078 Uiso 1 1 calc R . .
H30C H 0.3987 0.5393 0.4257 0.078 Uiso 1 1 calc R . .
C40 C 0.3303(4) 0.4049(4) 0.4431(3) 0.046(2) Uani 1 1 d . . .
H40A H 0.3025 0.4401 0.4575 0.070 Uiso 1 1 calc R . .
H40B H 0.3746 0.4037 0.4852 0.070 Uiso 1 1 calc R . .
H40C H 0.2944 0.3560 0.4264 0.070 Uiso 1 1 calc R . .
O11 O 0.3662(2) 0.0308(2) 0.2784(2) 0.0314(11) Uani 1 1 d . . .
N11 N 0.4300(3) 0.0606(3) 0.3353(3) 0.0282(13) Uani 1 1 d . . .
N21 N 0.5640(3) 0.1224(3) 0.4545(3) 0.0307(14) Uani 1 1 d . . .
N31 N 0.5330(3) 0.1137(3) 0.5926(3) 0.0328(14) Uani 1 1 d . . .
C11 C 0.6233(4) 0.1515(4) 0.5204(3) 0.0317(18) Uani 1 1 d . . .
C21 C 0.6993(4) 0.1839(4) 0.5224(4) 0.0374(19) Uani 1 1 d . . .
H21 H 0.7118 0.1866 0.4780 0.045 Uiso 1 1 calc R . .
C31 C 0.7569(4) 0.2125(4) 0.5895(4) 0.044(2) Uani 1 1 d . . .
H31 H 0.8087 0.2346 0.5904 0.052 Uiso 1 1 calc R . .
C41 C 0.7407(4) 0.2094(4) 0.6545(4) 0.042(2) Uani 1 1 d . . .
H41 H 0.7809 0.2302 0.6996 0.051 Uiso 1 1 calc R . .
C51 C 0.6676(4) 0.1771(4) 0.6550(4) 0.0393(19) Uani 1 1 d . . .
H51 H 0.6575 0.1750 0.7005 0.047 Uiso 1 1 calc R . .
C61 C 0.6061(4) 0.1463(4) 0.5888(3) 0.0317(17) Uani 1 1 d . . .
C71 C 0.4801(4) 0.0847(4) 0.5293(3) 0.0291(17) Uani 1 1 d . . .
C81 C 0.3973(4) 0.0461(4) 0.5112(3) 0.0320(17) Uani 1 1 d . . .
C91 C 0.3506(4) 0.0324(4) 0.5551(4) 0.0388(19) Uani 1 1 d . . .
H91 H 0.3717 0.0486 0.6066 0.047 Uiso 1 1 calc R . .
C101 C 0.2734(5) -0.0048(4) 0.5243(4) 0.043(2) Uani 1 1 d . . .
H101 H 0.2407 -0.0140 0.5546 0.051 Uiso 1 1 calc R . .
C111 C 0.2422(4) -0.0294(4) 0.4477(3) 0.0389(19) Uani 1 1 d . . .
H111 H 0.1891 -0.0567 0.4270 0.047 Uiso 1 1 calc R . .
C121 C 0.2878(4) -0.0143(4) 0.4027(4) 0.0326(17) Uani 1 1 d . . .
H121 H 0.2663 -0.0303 0.3511 0.039 Uiso 1 1 calc R . .
C131 C 0.3652(4) 0.0242(3) 0.4333(3) 0.0291(16) Uani 1 1 d . . .
C141 C 0.4265(4) 0.0518(4) 0.4010(3) 0.0316(17) Uani 1 1 d . . .
C151 C 0.4971(4) 0.0882(4) 0.4613(3) 0.0283(16) Uani 1 1 d . . .
O12 O 0.6492(3) 0.2857(3) 0.3874(2) 0.0415(13) Uani 1 1 d . . .
N12 N 0.6313(3) 0.2183(3) 0.3564(3) 0.0378(15) Uani 1 1 d . . .
N22 N 0.5974(4) 0.0697(3) 0.2995(3) 0.0342(15) Uani 1 1 d . . .
N32 N 0.7266(4) 0.0293(4) 0.2601(3) 0.0416(16) Uani 1 1 d . . .
C12 C 0.5925(4) -0.0020(4) 0.2718(3) 0.0328(18) Uani 1 1 d . . .
C22 C 0.5268(4) -0.0579(4) 0.2667(3) 0.0329(18) Uani 1 1 d . . .
H22 H 0.4847 -0.0458 0.2811 0.039 Uiso 1 1 calc R . .
C32 C 0.5222(5) -0.1304(4) 0.2410(3) 0.049(2) Uani 1 1 d . . .
H32 H 0.4778 -0.1678 0.2389 0.059 Uiso 1 1 calc R . .
C42 C 0.5832(5) -0.1481(4) 0.2180(4) 0.044(2) Uani 1 1 d . . .
H42 H 0.5788 -0.1976 0.1983 0.053 Uiso 1 1 calc R . .
C52 C 0.6489(5) -0.0955(4) 0.2234(3) 0.044(2) Uani 1 1 d . . .
H52 H 0.6897 -0.1089 0.2076 0.052 Uiso 1 1 calc R . .
C62 C 0.6571(5) -0.0210(4) 0.2523(3) 0.040(2) Uani 1 1 d . . .
C72 C 0.7298(4) 0.0966(4) 0.2876(3) 0.0339(18) Uani 1 1 d . . .
C82 C 0.7929(4) 0.1637(4) 0.3073(3) 0.041(2) Uani 1 1 d . . .
C92 C 0.8681(5) 0.1759(5) 0.3046(4) 0.054(2) Uani 1 1 d . . .
H92 H 0.8871 0.1369 0.2867 0.064 Uiso 1 1 calc R . .
C102 C 0.9156(5) 0.2454(6) 0.3281(4) 0.060(3) Uani 1 1 d . . .
H102 H 0.9675 0.2544 0.3252 0.072 Uiso 1 1 calc R . .
C112 C 0.8903(5) 0.3025(5) 0.3556(4) 0.058(2) Uani 1 1 d . . .
H112 H 0.9251 0.3499 0.3719 0.070 Uiso 1 1 calc R . .
C122 C 0.8137(5) 0.2918(5) 0.3601(4) 0.050(2) Uani 1 1 d . . .
H122 H 0.7957 0.3312 0.3787 0.060 Uiso 1 1 calc R . .
C132 C 0.7660(4) 0.2222(4) 0.3366(3) 0.0376(19) Uani 1 1 d . . .
C142 C 0.6850(4) 0.1926(4) 0.3349(3) 0.0324(18) Uani 1 1 d . . .
C152 C 0.6640(4) 0.1157(4) 0.3061(3) 0.0363(19) Uani 1 1 d . . .
O13 O 0.4692(3) 0.1598(2) 0.2414(2) 0.0339(12) Uani 1 1 d . . .
N13 N 0.5242(3) 0.1801(3) 0.2054(3) 0.0329(15) Uani 1 1 d . . .
N23 N 0.4186(3) 0.0178(3) 0.1436(2) 0.0294(14) Uani 1 1 d . . .
N33 N 0.5076(3) -0.0558(3) 0.0718(3) 0.0327(14) Uani 1 1 d . . .
C13 C 0.3960(4) -0.0575(4) 0.1189(3) 0.0292(17) Uani 1 1 d . . .
C23 C 0.3304(4) -0.0995(4) 0.1333(3) 0.0306(17) Uani 1 1 d . . .
H23 H 0.3010 -0.0758 0.1574 0.037 Uiso 1 1 calc R . .
C33 C 0.3091(4) -0.1741(4) 0.1126(3) 0.0394(19) Uani 1 1 d . . .
H33 H 0.2645 -0.2021 0.1219 0.047 Uiso 1 1 calc R . .
C43 C 0.3531(4) -0.2097(4) 0.0777(4) 0.044(2) Uani 1 1 d . . .
H43 H 0.3381 -0.2616 0.0641 0.053 Uiso 1 1 calc R . .
C53 C 0.4170(5) -0.1708(4) 0.0630(3) 0.0397(19) Uani 1 1 d . . .
H53 H 0.4455 -0.1957 0.0388 0.048 Uiso 1 1 calc R . .
C63 C 0.4410(4) -0.0931(4) 0.0838(3) 0.0321(17) Uani 1 1 d . . .
C73 C 0.5282(4) 0.0158(4) 0.0970(3) 0.0288(17) Uani 1 1 d . . .
C83 C 0.5975(4) 0.0709(4) 0.0959(3) 0.0365(18) Uani 1 1 d . . .
C93 C 0.6597(4) 0.0646(4) 0.0702(3) 0.0393(19) Uani 1 1 d . . .
H93 H 0.6630 0.0185 0.0480 0.047 Uiso 1 1 calc R . .
C103 C 0.7171(4) 0.1286(5) 0.0781(4) 0.046(2) Uani 1 1 d . . .
H103 H 0.7594 0.1258 0.0594 0.055 Uiso 1 1 calc R . .
C113 C 0.7150(5) 0.1957(4) 0.1121(4) 0.044(2) Uani 1 1 d . . .
H113 H 0.7560 0.2379 0.1174 0.053 Uiso 1 1 calc R . .
C123 C 0.6536(5) 0.2014(4) 0.1383(3) 0.043(2) Uani 1 1 d . . .
H123 H 0.6517 0.2472 0.1623 0.051 Uiso 1 1 calc R . .
C133 C 0.5948(4) 0.1391(4) 0.1289(3) 0.0341(18) Uani 1 1 d . . .
C143 C 0.5270(4) 0.1287(4) 0.1578(3) 0.0324(17) Uani 1 1 d . . .
C153 C 0.4843(4) 0.0512(4) 0.1338(3) 0.0319(18) Uani 1 1 d . . .
O14 O 0.2063(3) 0.2840(3) 0.3068(2) 0.0380(12) Uani 1 1 d . . .
N14 N 0.1871(3) 0.2120(3) 0.2929(3) 0.0373(16) Uani 1 1 d . . .
N24 N 0.1534(3) 0.0597(3) 0.2652(3) 0.0323(14) Uani 1 1 d . . .
N34 N 0.0622(3) -0.0040(4) 0.3532(3) 0.0392(16) Uani 1 1 d . . .
C14 C 0.1291(4) -0.0163(4) 0.2592(3) 0.0365(19) Uani 1 1 d . . .
C24 C 0.1506(4) -0.0634(4) 0.2117(3) 0.0368(19) Uani 1 1 d . . .
H24 H 0.1816 -0.0435 0.1830 0.044 Uiso 1 1 calc R . .
C34 C 0.1272(4) -0.1381(4) 0.2061(4) 0.043(2) Uani 1 1 d . . .
H34 H 0.1415 -0.1695 0.1732 0.052 Uiso 1 1 calc R . .
C44 C 0.0816(4) -0.1685(4) 0.2491(4) 0.043(2) Uani 1 1 d . . .
H44 H 0.0657 -0.2202 0.2456 0.051 Uiso 1 1 calc R . .
C54 C 0.0611(4) -0.1229(4) 0.2956(4) 0.0371(18) Uani 1 1 d . . .
H54 H 0.0306 -0.1438 0.3243 0.044 Uiso 1 1 calc R . .
C64 C 0.0830(4) -0.0463(4) 0.3028(4) 0.0373(19) Uani 1 1 d . . .
C74 C 0.0891(4) 0.0665(4) 0.3586(4) 0.0354(18) Uani 1 1 d . . .
C84 C 0.0812(4) 0.1284(4) 0.4054(4) 0.0371(19) Uani 1 1 d . . .
C94 C 0.0457(4) 0.1280(4) 0.4611(4) 0.050(2) Uani 1 1 d . . .
H94 H 0.0190 0.0831 0.4704 0.060 Uiso 1 1 calc R . .
C104 C 0.0503(5) 0.1945(5) 0.5025(4) 0.051(2) Uani 1 1 d . . .
H104 H 0.0267 0.1954 0.5405 0.061 Uiso 1 1 calc R . .
C114 C 0.0894(5) 0.2596(5) 0.4881(4) 0.050(2) Uani 1 1 d . . .
H114 H 0.0925 0.3046 0.5171 0.059 Uiso 1 1 calc R . .
C124 C 0.1247(4) 0.2610(4) 0.4320(3) 0.0379(19) Uani 1 1 d . . .
H124 H 0.1511 0.3062 0.4229 0.045 Uiso 1 1 calc R . .
C134 C 0.1202(4) 0.1954(4) 0.3907(3) 0.0368(19) Uani 1 1 d . . .
C144 C 0.1508(4) 0.1750(4) 0.3315(3) 0.0335(18) Uani 1 1 d . . .
C154 C 0.1324(4) 0.0976(4) 0.3136(3) 0.0363(19) Uani 1 1 d . . .
O15 O 0.2527(3) 0.0287(2) 0.1253(2) 0.0340(12) Uani 1 1 d . . .
N15 N 0.2007(3) 0.0678(3) 0.1241(3) 0.0338(14) Uani 1 1 d . . .
N25 N 0.0777(3) 0.1345(3) 0.1254(3) 0.0353(15) Uani 1 1 d . . .
N35 N -0.0171(3) 0.1353(3) -0.0234(3) 0.0435(17) Uani 1 1 d . . .
C15 C 0.0184(4) 0.1724(4) 0.1114(3) 0.0373(19) Uani 1 1 d . . .
C25 C 0.0049(4) 0.2127(4) 0.1699(4) 0.0384(19) Uani 1 1 d . . .
H25 H 0.0342 0.2125 0.2190 0.046 Uiso 1 1 calc R . .
C35 C -0.0515(4) 0.2528(4) 0.1557(4) 0.044(2) Uani 1 1 d . . .
H35 H -0.0608 0.2799 0.1953 0.052 Uiso 1 1 calc R . .
C45 C -0.0947(4) 0.2538(4) 0.0839(4) 0.042(2) Uani 1 1 d . . .
H45 H -0.1326 0.2821 0.0749 0.051 Uiso 1 1 calc R . .
C55 C -0.0828(4) 0.2143(4) 0.0265(4) 0.043(2) Uani 1 1 d . . .
H55 H -0.1132 0.2151 -0.0222 0.052 Uiso 1 1 calc R . .
C65 C -0.0263(4) 0.1721(4) 0.0378(4) 0.0369(18) Uani 1 1 d . . .
C75 C 0.0369(4) 0.0985(4) -0.0073(4) 0.0364(18) Uani 1 1 d . . .
C85 C 0.0673(4) 0.0555(4) -0.0567(3) 0.0354(18) Uani 1 1 d . . .
C95 C 0.0473(4) 0.0432(4) -0.1318(4) 0.050(2) Uani 1 1 d . . .
H95 H 0.0077 0.0630 -0.1605 0.059 Uiso 1 1 calc R . .
C105 C 0.0861(4) 0.0016(4) -0.1646(4) 0.045(2) Uani 1 1 d . . .
H105 H 0.0721 -0.0085 -0.2166 0.053 Uiso 1 1 calc R . .
C115 C 0.1451(4) -0.0257(4) -0.1228(4) 0.047(2) Uani 1 1 d . . .
H115 H 0.1712 -0.0540 -0.1467 0.056 Uiso 1 1 calc R . .
C125 C 0.1674(4) -0.0127(4) -0.0459(4) 0.044(2) Uani 1 1 d . . .
H125 H 0.2083 -0.0310 -0.0171 0.052 Uiso 1 1 calc R . .
C135 C 0.1270(4) 0.0282(4) -0.0141(3) 0.0395(19) Uani 1 1 d . . .
C145 C 0.1420(4) 0.0585(4) 0.0639(3) 0.0339(18) Uani 1 1 d . . .
C155 C 0.0838(4) 0.0997(4) 0.0662(3) 0.0357(18) Uani 1 1 d . . .
O16 O 0.2218(3) 0.2430(2) 0.1625(2) 0.0346(12) Uani 1 1 d . . .
N16 N 0.1948(3) 0.2427(3) 0.0888(3) 0.0416(16) Uani 1 1 d . . .
N26 N 0.1457(3) 0.3557(3) 0.1854(3) 0.0371(15) Uani 1 1 d . . .
N36 N 0.0423(3) 0.4247(3) 0.0892(3) 0.0442(16) Uani 1 1 d . . .
C16 C 0.1010(4) 0.3979(4) 0.2103(4) 0.0366(18) Uani 1 1 d . . .
C26 C 0.1029(4) 0.4034(4) 0.2848(4) 0.0362(18) Uani 1 1 d . . .
H26 H 0.1351 0.3794 0.3169 0.043 Uiso 1 1 calc R . .
C36 C 0.0586(4) 0.4433(4) 0.3100(4) 0.044(2) Uani 1 1 d . . .
H36 H 0.0609 0.4475 0.3602 0.053 Uiso 1 1 calc R . .
C46 C 0.0095(4) 0.4784(4) 0.2629(4) 0.050(2) Uani 1 1 d . . .
H46 H -0.0218 0.5053 0.2809 0.061 Uiso 1 1 calc R . .
C56 C 0.0074(4) 0.4731(4) 0.1903(4) 0.050(2) Uani 1 1 d . . .
H56 H -0.0243 0.4981 0.1591 0.060 Uiso 1 1 calc R . .
C66 C 0.0508(4) 0.4318(4) 0.1616(4) 0.043(2) Uani 1 1 d . . .
C76 C 0.0783(4) 0.3782(4) 0.0661(4) 0.0409(19) Uani 1 1 d . . .
C86 C 0.0773(4) 0.3535(4) -0.0098(3) 0.0369(18) Uani 1 1 d . . .
C96 C 0.0429(4) 0.3741(4) -0.0745(4) 0.048(2) Uani 1 1 d . . .
H96 H 0.0139 0.4104 -0.0752 0.058 Uiso 1 1 calc R . .
C106 C 0.0503(5) 0.3422(4) -0.1381(4) 0.053(2) Uani 1 1 d . . .
H106 H 0.0269 0.3567 -0.1831 0.063 Uiso 1 1 calc R . .
C116 C 0.0923(5) 0.2882(4) -0.1372(4) 0.052(2) Uani 1 1 d . . .
H116 H 0.0969 0.2664 -0.1820 0.063 Uiso 1 1 calc R . .
C126 C 0.1272(4) 0.2658(4) -0.0729(4) 0.048(2) Uani 1 1 d . . .
H126 H 0.1541 0.2279 -0.0734 0.057 Uiso 1 1 calc R . .
C136 C 0.1223(4) 0.2998(4) -0.0076(4) 0.041(2) Uani 1 1 d . . .
C146 C 0.1556(4) 0.2911(4) 0.0689(4) 0.045(2) Uani 1 1 d . . .
C156 C 0.1288(4) 0.3422(4) 0.1130(4) 0.0386(19) Uani 1 1 d . . .
O17 O 0.4748(3) 0.2244(2) 0.3712(2) 0.0290(11) Uani 1 1 d . . .
N17 N 0.4169(3) 0.2091(3) 0.4056(3) 0.0328(14) Uani 1 1 d . . .
N27 N 0.5779(3) 0.3104(3) 0.5081(3) 0.0304(14) Uani 1 1 d . . .
N37 N 0.5693(3) 0.3196(3) 0.6552(3) 0.0356(15) Uani 1 1 d . . .
C17 C 0.6448(4) 0.3429(4) 0.5680(3) 0.0329(17) Uani 1 1 d . . .
C27 C 0.7162(4) 0.3729(4) 0.5578(4) 0.0370(19) Uani 1 1 d . . .
H27 H 0.7203 0.3703 0.5096 0.044 Uiso 1 1 calc R . .
C37 C 0.7806(4) 0.4058(4) 0.6167(4) 0.0378(19) Uani 1 1 d . . .
H37 H 0.8289 0.4274 0.6093 0.045 Uiso 1 1 calc R . .
C47 C 0.7757(4) 0.4080(4) 0.6878(4) 0.0396(19) Uani 1 1 d . . .
H47 H 0.8213 0.4304 0.7281 0.048 Uiso 1 1 calc R . .
C57 C 0.7074(4) 0.3788(4) 0.7010(3) 0.0354(18) Uani 1 1 d . . .
H57 H 0.7056 0.3806 0.7498 0.043 Uiso 1 1 calc R . .
C67 C 0.6392(4) 0.3459(4) 0.6409(3) 0.0317(17) Uani 1 1 d . . .
C77 C 0.5104(4) 0.2892(4) 0.5969(3) 0.0321(17) Uani 1 1 d . . .
C87 C 0.4290(4) 0.2578(4) 0.5927(3) 0.0365(19) Uani 1 1 d . . .
C97 C 0.3936(5) 0.2555(4) 0.6474(4) 0.046(2) Uani 1 1 d . . .
H97 H 0.4226 0.2759 0.6971 0.055 Uiso 1 1 calc R . .
C107 C 0.3143(5) 0.2222(4) 0.6264(4) 0.051(2) Uani 1 1 d . . .
H107 H 0.2883 0.2208 0.6627 0.062 Uiso 1 1 calc R . .
C117 C 0.2711(5) 0.1906(4) 0.5540(4) 0.047(2) Uani 1 1 d . . .
H117 H 0.2170 0.1667 0.5419 0.056 Uiso 1 1 calc R . .
C127 C 0.3071(5) 0.1941(4) 0.5002(4) 0.045(2) Uani 1 1 d . . .
H127 H 0.2782 0.1738 0.4504 0.054 Uiso 1 1 calc R . .
C137 C 0.3852(4) 0.2273(4) 0.5200(3) 0.0345(18) Uani 1 1 d . . .
C147 C 0.4378(4) 0.2388(4) 0.4743(3) 0.0320(18) Uani 1 1 d . . .
C157 C 0.5145(4) 0.2822(4) 0.5233(3) 0.0306(17) Uani 1 1 d . . .
O18 O 0.3119(3) 0.3911(3) 0.1658(2) 0.0415(13) Uani 1 1 d . . .
O28 O 0.2569(3) 0.4852(3) 0.1763(2) 0.0495(14) Uani 1 1 d . . .
N18 N 0.4109(4) 0.4649(3) 0.1033(3) 0.0460(17) Uani 1 1 d . . .
H18A H 0.4540 0.4976 0.1365 0.055 Uiso 1 1 calc R . .
H18B H 0.4183 0.4630 0.0579 0.055 Uiso 1 1 calc R . .
C18 C 0.2997(5) 0.4540(4) 0.1530(4) 0.044(2) Uani 1 1 d . . .
C28 C 0.3400(5) 0.4923(4) 0.1007(4) 0.044(2) Uani 1 1 d . . .
C38 C 0.2827(5) 0.4682(4) 0.0234(4) 0.063(3) Uani 1 1 d . . .
H38A H 0.3073 0.4890 -0.0114 0.094 Uiso 1 1 calc R . .
H38B H 0.2354 0.4857 0.0209 0.094 Uiso 1 1 calc R . .
H38C H 0.2685 0.4145 0.0111 0.094 Uiso 1 1 calc R . .
C48 C 0.3595(5) 0.5739(4) 0.1228(4) 0.060(3) Uani 1 1 d . . .
H48A H 0.3965 0.5882 0.1726 0.089 Uiso 1 1 calc R . .
H48B H 0.3114 0.5895 0.1215 0.089 Uiso 1 1 calc R . .
H48C H 0.3833 0.5973 0.0888 0.089 Uiso 1 1 calc R . .
O19 O 0.3551(3) 0.1396(3) 0.1059(2) 0.0358(12) Uani 1 1 d . . .
O29 O 0.3879(3) 0.2588(2) 0.1571(2) 0.0328(12) Uani 1 1 d . . .
N19 N 0.3393(3) 0.3001(3) 0.0300(2) 0.0356(15) Uani 1 1 d . . .
H19A H 0.2868 0.2975 0.0223 0.043 Uiso 1 1 calc R . .
H19B H 0.3539 0.3223 -0.0059 0.043 Uiso 1 1 calc R . .
C19 C 0.3651(4) 0.2052(4) 0.1018(3) 0.0366(19) Uani 1 1 d . . .
C29 C 0.3515(4) 0.2244(4) 0.0243(3) 0.0395(19) Uani 1 1 d . . .
C39 C 0.2803(4) 0.1686(4) -0.0305(3) 0.048(2) Uani 1 1 d . . .
H39A H 0.2342 0.1668 -0.0139 0.072 Uiso 1 1 calc R . .
H39B H 0.2913 0.1200 -0.0339 0.072 Uiso 1 1 calc R . .
H39C H 0.2701 0.1834 -0.0789 0.072 Uiso 1 1 calc R . .
C49 C 0.4238(5) 0.2193(5) 0.0019(4) 0.058(2) Uani 1 1 d . . .
H49A H 0.4203 0.2379 -0.0442 0.087 Uiso 1 1 calc R . .
H49B H 0.4267 0.1680 -0.0049 0.087 Uiso 1 1 calc R . .
H49C H 0.4709 0.2487 0.0403 0.087 Uiso 1 1 calc R . .
O110 O 0.5179(3) 0.3266(2) 0.2890(2) 0.0313(11) Uani 1 1 d . . .
O210 O 0.4805(3) 0.4174(2) 0.2329(2) 0.0482(15) Uani 1 1 d . . .
N110 N 0.6239(3) 0.4281(3) 0.4029(3) 0.0386(15) Uani 1 1 d . . .
H11A H 0.6123 0.4616 0.4336 0.046 Uiso 1 1 calc R . .
H11B H 0.6766 0.4301 0.4207 0.046 Uiso 1 1 calc R . .
C110 C 0.5268(4) 0.3932(4) 0.2791(3) 0.0349(18) Uani 1 1 d . . .
C210 C 0.6048(4) 0.4462(4) 0.3266(3) 0.0387(19) Uani 1 1 d . . .
C310 C 0.6026(5) 0.5261(4) 0.3296(4) 0.053(2) Uani 1 1 d . . .
H31A H 0.5629 0.5354 0.3520 0.080 Uiso 1 1 calc R . .
H31B H 0.5895 0.5372 0.2798 0.080 Uiso 1 1 calc R . .
H31C H 0.6542 0.5573 0.3590 0.080 Uiso 1 1 calc R . .
C410 C 0.6669(5) 0.4286(4) 0.2926(4) 0.054(2) Uani 1 1 d . . .
H41A H 0.7172 0.4644 0.3170 0.081 Uiso 1 1 calc R . .
H41B H 0.6502 0.4310 0.2402 0.081 Uiso 1 1 calc R . .
H41C H 0.6729 0.3791 0.2990 0.081 Uiso 1 1 calc R . .
N1A N 0.5045(7) 0.3595(7) 0.1133(6) 0.022(3) Uiso 0.50 1 d P . .
C1A C 0.5646(11) 0.3762(10) 0.0943(9) 0.049(5) Uiso 0.50 1 d P . .
C2A C 0.6310(13) 0.3980(12) 0.0738(11) 0.105(7) Uiso 0.50 1 d P . .
H2A1 H 0.6642 0.3636 0.0852 0.157 Uiso 0.50 1 calc PR . .
H2A2 H 0.6602 0.4474 0.1006 0.157 Uiso 0.50 1 calc PR . .
H2A3 H 0.6157 0.3986 0.0209 0.157 Uiso 0.50 1 calc PR . .
O1W O 0.5257(10) 0.3782(9) 0.0995(8) 0.075(5) Uiso 0.50 1 d P . .
Cl11 Cl 0.8516(4) 0.5223(5) 0.4552(4) 0.034(2) Uani 0.56(3) 1 d PD A 3
O11A O 0.8129(16) 0.4534(12) 0.4673(17) 0.132(14) Uani 0.56(3) 1 d PD A 3
O21A O 0.9227(10) 0.5557(14) 0.5144(9) 0.054(5) Uani 0.56(3) 1 d PD A 3
O31A O 0.8771(9) 0.5042(16) 0.3903(7) 0.107(9) Uani 0.56(3) 1 d PD A 3
O41A O 0.8010(9) 0.5686(7) 0.4384(13) 0.092(7) Uani 0.56(3) 1 d PD A 3
Cl21 Cl 0.8564(11) 0.5198(11) 0.4661(15) 0.127(9) Uani 0.44(3) 1 d PD A 4
O51A O 0.8121(13) 0.4504(12) 0.4562(13) 0.044(8) Uani 0.44(3) 1 d PD A 4
O61A O 0.855(2) 0.5532(16) 0.4058(14) 0.134(19) Uani 0.44(3) 1 d PD A 4
O71A O 0.8099(16) 0.5548(11) 0.508(3) 0.161(18) Uani 0.44(3) 1 d PD A 4
O81A O 0.922(2) 0.532(3) 0.521(2) 0.14(2) Uani 0.44(3) 1 d PD A 4
Cl12 Cl 0.5980(3) 0.6035(3) 0.1198(2) 0.0514(16) Uani 0.681(13) 1 d PD B 1
O12B O 0.6681(6) 0.6497(7) 0.1193(5) 0.077(4) Uani 0.681(13) 1 d PD B 1
O22B O 0.5451(7) 0.5800(7) 0.0448(4) 0.084(5) Uani 0.681(13) 1 d PD B 1
O32B O 0.6191(8) 0.5373(6) 0.1440(6) 0.108(5) Uani 0.681(13) 1 d PD B 1
O42B O 0.5618(7) 0.6274(11) 0.1684(6) 0.117(6) Uani 0.681(13) 1 d PD B 1
Cl22 Cl 0.5787(16) 0.6212(17) 0.1125(15) 0.217(17) Uani 0.319(13) 1 d PD B 2
O62B O 0.625(2) 0.6076(17) 0.0736(17) 0.126(12) Uiso 0.319(13) 1 d PD B 2
O72B O 0.5144(15) 0.647(2) 0.086(2) 0.22(3) Uani 0.319(13) 1 d PD B 2
O82B O 0.642(2) 0.6854(15) 0.1654(18) 0.149(16) Uani 0.319(13) 1 d PD B 2
O92B O 0.5801(16) 0.5739(14) 0.1605(12) 0.086(9) Uani 0.319(13) 1 d PD B 2
N2A N 0.1694(5) 0.6926(4) 0.1520(4) 0.079(3) Uani 1 1 d D . .
C3A C 0.1558(5) 0.6454(5) 0.1060(5) 0.062(3) Uani 1 1 d D . .
C4A C 0.1398(5) 0.5857(5) 0.0447(5) 0.083(3) Uani 1 1 d D . .
H4A1 H 0.1765 0.5985 0.0169 0.125 Uiso 1 1 calc R . .
H4A2 H 0.0859 0.5780 0.0125 0.125 Uiso 1 1 calc R . .
H4A3 H 0.1463 0.5405 0.0637 0.125 Uiso 1 1 calc R . .
N3A N 0.0056(8) 0.6866(6) 0.3328(5) 0.146(5) Uani 1 1 d . . .
C5A C 0.0269(6) 0.6637(5) 0.3832(5) 0.068(3) Uani 1 1 d . . .
C6A C 0.0540(6) 0.6351(6) 0.4501(5) 0.096(4) Uani 1 1 d . . .
H6A1 H 0.1108 0.6551 0.4721 0.144 Uiso 1 1 calc R . .
H6A2 H 0.0423 0.5815 0.4388 0.144 Uiso 1 1 calc R . .
H6A3 H 0.0272 0.6496 0.4847 0.144 Uiso 1 1 calc R . .
N4A N -0.1692(8) -0.1884(8) 0.2621(7) 0.193(6) Uiso 1 1 d . . .
C7A C -0.1493(9) -0.1243(9) 0.3010(8) 0.146(5) Uiso 1 1 d . . .
C8A C -0.1303(7) -0.0524(6) 0.3569(6) 0.114(4) Uiso 1 1 d . . .
H8A1 H -0.1554 -0.0167 0.3326 0.171 Uiso 1 1 calc R . .
H8A2 H -0.0733 -0.0321 0.3754 0.171 Uiso 1 1 calc R . .
H8A3 H -0.1501 -0.0632 0.3978 0.171 Uiso 1 1 calc R . .
N5A N -0.2079(8) 0.3858(8) 0.1062(7) 0.088(4) Uiso 0.60 1 d PD C 5
C9A C -0.1984(11) 0.4380(9) 0.1470(10) 0.106(6) Uiso 0.60 1 d PD C 5
C10A C -0.1871(7) 0.5123(6) 0.1935(6) 0.042(3) Uiso 0.60 1 d PD C 5
H10C H -0.2345 0.5134 0.2072 0.064 Uiso 0.60 1 calc PR C 5
H10D H -0.1772 0.5513 0.1651 0.064 Uiso 0.60 1 calc PR C 5
H10E H -0.1422 0.5199 0.2379 0.064 Uiso 0.60 1 calc PR C 5
N6A N -0.1974(12) 0.6784(12) 0.2981(11) 0.089(6) Uiso 0.40 1 d PD D 6
C11A C -0.2029(18) 0.6239(14) 0.2676(15) 0.115(11) Uiso 0.40 1 d PD D 6
C12A C -0.1876(15) 0.5612(13) 0.2214(12) 0.088(8) Uiso 0.40 1 d PD D 6
H12A H -0.1385 0.5786 0.2104 0.133 Uiso 0.40 1 calc PR D 6
H12B H -0.2311 0.5443 0.1755 0.133 Uiso 0.40 1 calc PR D 6
H12C H -0.1833 0.5206 0.2487 0.133 Uiso 0.40 1 calc PR D 6
O2W O -0.1868(18) 0.3717(17) 0.1959(16) 0.115(10) Uiso 0.25 1 d P E 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
Ni1 O29 2.039(4) . ?
Ni1 O1 2.045(5) . ?
Ni1 O110 2.059(5) . ?
Ni1 O13 2.073(4) . ?
Ni1 O10 2.074(4) . ?
Ni1 O17 2.154(4) . ?
Ni2 N11 2.052(6) . ?
Ni2 O13 2.070(4) . ?
Ni2 N12 2.076(6) . ?
Ni2 N21 2.157(5) . ?
Ni2 O17 2.183(4) . ?
Ni2 N22 2.216(5) . ?
Ni3 O15 2.024(4) . ?
Ni3 O19 2.035(5) . ?
Ni3 O11 2.038(4) . ?
Ni3 O1 2.081(4) . ?
Ni3 N23 2.092(5) . ?
Ni3 O13 2.092(5) . ?
Ni4 N15 2.034(5) . ?
Ni4 O1 2.059(4) . ?
Ni4 O16 2.087(5) . ?
Ni4 N14 2.101(5) . ?
Ni4 N24 2.277(6) . ?
Ni4 N25 2.306(5) . ?
Ni5 O14 2.019(5) . ?
Ni5 O16 2.031(4) . ?
Ni5 N10 2.060(5) . ?
Ni5 N26 2.095(5) . ?
Ni5 O10 2.139(4) . ?
Ni5 O18 2.192(5) . ?
Ni6 N1A 1.990(12) . ?
Ni6 N18 2.043(6) . ?
Ni6 O210 2.061(4) . ?
Ni6 O29 2.065(4) . ?
Ni6 N19 2.080(5) . ?
Ni6 O18 2.106(5) . ?
Ni7 O12 1.998(5) . ?
Ni7 O110 2.058(4) . ?
Ni7 O17 2.069(4) . ?
Ni7 N110 2.074(6) . ?
Ni7 O20 2.076(4) . ?
Ni7 N27 2.078(5) . ?
O1 H1 0.8600 . ?
O10 C10 1.289(7) . ?
O20 C10 1.249(7) . ?
N10 C20 1.488(8) . ?
N10 H10A 0.9200 . ?
N10 H10B 0.9200 . ?
C10 C20 1.551(9) . ?
C20 C30 1.530(10) . ?
C20 C40 1.534(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O11 N11 1.328(6) . ?
N11 C141 1.312(8) . ?
N21 C151 1.310(8) . ?
N21 C11 1.390(7) . ?
N31 C71 1.307(7) . ?
N31 C61 1.379(8) . ?
C11 C21 1.388(9) . ?
C11 C61 1.447(9) . ?
C21 C31 1.391(9) . ?
C21 H21 0.9500 . ?
C31 C41 1.372(9) . ?
C31 H31 0.9500 . ?
C41 C51 1.354(10) . ?
C41 H41 0.9500 . ?
C51 C61 1.415(8) . ?
C51 H51 0.9500 . ?
C71 C151 1.434(9) . ?
C71 C81 1.466(9) . ?
C81 C91 1.370(9) . ?
C81 C131 1.430(8) . ?
C91 C101 1.371(9) . ?
C91 H91 0.9500 . ?
C101 C111 1.414(9) . ?
C101 H101 0.9500 . ?
C111 C121 1.376(9) . ?
C111 H111 0.9500 . ?
C121 C131 1.379(9) . ?
C121 H121 0.9500 . ?
C131 C141 1.464(9) . ?
C141 C151 1.457(9) . ?
O12 N12 1.282(6) . ?
N12 C142 1.327(8) . ?
N22 C152 1.309(9) . ?
N22 C12 1.379(8) . ?
N32 C72 1.307(8) . ?
N32 C62 1.382(9) . ?
C12 C22 1.399(9) . ?
C12 C62 1.439(9) . ?
C22 C32 1.384(9) . ?
C22 H22 0.9500 . ?
C32 C42 1.400(10) . ?
C32 H32 0.9500 . ?
C42 C52 1.365(10) . ?
C42 H42 0.9500 . ?
C52 C62 1.419(9) . ?
C52 H52 0.9500 . ?
C72 C152 1.451(9) . ?
C72 C82 1.462(10) . ?
C82 C92 1.366(10) . ?
C82 C132 1.426(9) . ?
C92 C102 1.367(11) . ?
C92 H92 0.9500 . ?
C102 C112 1.372(10) . ?
C102 H102 0.9500 . ?
C112 C122 1.404(10) . ?
C112 H112 0.9500 . ?
C122 C132 1.371(10) . ?
C122 H122 0.9500 . ?
C132 C142 1.462(10) . ?
C142 C152 1.431(9) . ?
O13 N13 1.391(7) . ?
N13 C143 1.284(7) . ?
N23 C153 1.313(8) . ?
N23 C13 1.389(8) . ?
N33 C73 1.326(8) . ?
N33 C63 1.371(8) . ?
C13 C23 1.411(9) . ?
C13 C63 1.426(8) . ?
C23 C33 1.366(9) . ?
C23 H23 0.9500 . ?
C33 C43 1.411(9) . ?
C33 H33 0.9500 . ?
C43 C53 1.365(10) . ?
C43 H43 0.9500 . ?
C53 C63 1.422(9) . ?
C53 H53 0.9500 . ?
C73 C153 1.428(8) . ?
C73 C83 1.474(10) . ?
C83 C93 1.384(9) . ?
C83 C133 1.393(9) . ?
C93 C103 1.393(10) . ?
C93 H93 0.9500 . ?
C103 C113 1.379(9) . ?
C103 H103 0.9500 . ?
C113 C123 1.375(9) . ?
C113 H113 0.9500 . ?
C123 C133 1.379(10) . ?
C123 H123 0.9500 . ?
C133 C143 1.483(9) . ?
C143 C153 1.467(9) . ?
O14 N14 1.311(7) . ?
N14 C144 1.296(9) . ?
N24 C154 1.307(8) . ?
N24 C14 1.395(8) . ?
N34 C74 1.304(9) . ?
N34 C64 1.378(8) . ?
C14 C24 1.401(8) . ?
C14 C64 1.430(10) . ?
C24 C34 1.371(10) . ?
C24 H24 0.9500 . ?
C34 C44 1.416(10) . ?
C34 H34 0.9500 . ?
C44 C54 1.359(9) . ?
C44 H44 0.9500 . ?
C54 C64 1.401(9) . ?
C54 H54 0.9500 . ?
C74 C154 1.425(10) . ?
C74 C84 1.458(9) . ?
C84 C94 1.403(10) . ?
C84 C134 1.420(10) . ?
C94 C104 1.390(9) . ?
C94 H94 0.9500 . ?
C104 C114 1.387(11) . ?
C104 H104 0.9500 . ?
C114 C124 1.407(10) . ?
C114 H114 0.9500 . ?
C124 C134 1.376(8) . ?
C124 H124 0.9500 . ?
C134 C144 1.456(9) . ?
C144 C154 1.414(9) . ?
O15 N15 1.317(6) . ?
N15 C145 1.309(7) . ?
N25 C155 1.302(7) . ?
N25 C15 1.400(8) . ?
N35 C75 1.310(8) . ?
N35 C65 1.376(8) . ?
C15 C25 1.402(8) . ?
C15 C65 1.426(9) . ?
C25 C35 1.387(9) . ?
C25 H25 0.9500 . ?
C35 C45 1.394(9) . ?
C35 H35 0.9500 . ?
C45 C55 1.364(9) . ?
C45 H45 0.9500 . ?
C55 C65 1.417(9) . ?
C55 H55 0.9500 . ?
C75 C155 1.432(9) . ?
C75 C85 1.482(9) . ?
C85 C95 1.371(9) . ?
C85 C135 1.399(9) . ?
C95 C105 1.380(9) . ?
C95 H95 0.9500 . ?
C105 C115 1.384(9) . ?
C105 H105 0.9500 . ?
C115 C125 1.403(9) . ?
C115 H115 0.9500 . ?
C125 C135 1.383(9) . ?
C125 H125 0.9500 . ?
C135 C145 1.479(8) . ?
C145 C155 1.451(9) . ?
O16 N16 1.368(6) . ?
N16 C146 1.299(8) . ?
N26 C156 1.325(8) . ?
N26 C16 1.395(8) . ?
N36 C76 1.312(8) . ?
N36 C66 1.350(8) . ?
C16 C26 1.419(9) . ?
C16 C66 1.422(9) . ?
C26 C36 1.364(9) . ?
C26 H26 0.9500 . ?
C36 C46 1.411(10) . ?
C36 H36 0.9500 . ?
C46 C56 1.383(10) . ?
C46 H46 0.9500 . ?
C56 C66 1.398(9) . ?
C56 H56 0.9500 . ?
C76 C156 1.435(9) . ?
C76 C86 1.484(9) . ?
C86 C96 1.367(9) . ?
C86 C136 1.430(9) . ?
C96 C106 1.363(9) . ?
C96 H96 0.9500 . ?
C106 C116 1.397(10) . ?
C106 H106 0.9500 . ?
C116 C126 1.380(9) . ?
C116 H116 0.9500 . ?
C126 C136 1.387(9) . ?
C126 H126 0.9500 . ?
C136 C146 1.471(9) . ?
C146 C156 1.469(9) . ?
O17 N17 1.400(7) . ?
N17 C147 1.299(7) . ?
N27 C157 1.298(8) . ?
N27 C17 1.401(8) . ?
N37 C77 1.299(8) . ?
N37 C67 1.387(8) . ?
C17 C27 1.391(9) . ?
C17 C67 1.435(9) . ?
C27 C37 1.367(9) . ?
C27 H27 0.9500 . ?
C37 C47 1.396(9) . ?
C37 H37 0.9500 . ?
C47 C57 1.362(9) . ?
C47 H47 0.9500 . ?
C57 C67 1.416(9) . ?
C57 H57 0.9500 . ?
C77 C157 1.437(9) . ?
C77 C87 1.462(10) . ?
C87 C97 1.384(9) . ?
C87 C137 1.397(8) . ?
C97 C107 1.382(10) . ?
C97 H97 0.9500 . ?
C107 C117 1.394(9) . ?
C107 H107 0.9500 . ?
C117 C127 1.379(10) . ?
C117 H117 0.9500 . ?
C127 C137 1.364(10) . ?
C127 H127 0.9500 . ?
C137 C147 1.475(9) . ?
C147 C157 1.469(9) . ?
O18 C18 1.291(8) . ?
O28 C18 1.224(8) . ?
N18 C28 1.484(9) . ?
N18 H18A 0.9200 . ?
N18 H18B 0.9200 . ?
C18 C28 1.561(11) . ?
C28 C48 1.495(10) . ?
C28 C38 1.521(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O19 C19 1.231(8) . ?
O29 C19 1.299(7) . ?
N19 C29 1.490(8) . ?
N19 H19A 0.9200 . ?
N19 H19B 0.9200 . ?
C19 C29 1.540(9) . ?
C29 C49 1.522(10) . ?
C29 C39 1.535(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O110 C110 1.278(8) . ?
O210 C110 1.243(8) . ?
N110 C210 1.506(8) . ?
N110 H11A 0.9200 . ?
N110 H11B 0.9200 . ?
C110 C210 1.539(9) . ?
C210 C310 1.513(9) . ?
C210 C410 1.537(10) . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C410 H41C 0.9800 . ?
N1A O1W 0.61(2) . ?
N1A C1A 1.25(2) . ?
C1A O1W 0.75(2) . ?
C1A C2A 1.38(2) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
Cl11 O41A 1.398(14) . ?
Cl11 O11A 1.425(18) . ?
Cl11 O21A 1.441(12) . ?
Cl11 O31A 1.485(14) . ?
Cl21 O81A 1.33(3) . ?
Cl21 O51A 1.36(2) . ?
Cl21 O61A 1.38(2) . ?
Cl21 O71A 1.52(2) . ?
Cl12 O42B 1.381(13) . ?
Cl12 O12B 1.400(12) . ?
Cl12 O22B 1.459(10) . ?
Cl12 O32B 1.469(11) . ?
Cl22 O62B 1.33(3) . ?
Cl22 O92B 1.35(3) . ?
Cl22 O72B 1.35(2) . ?
Cl22 O82B 1.54(3) . ?
N2A C3A 1.123(9) . ?
C3A C4A 1.464(10) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
N3A C5A 1.108(11) . ?
C5A C6A 1.449(12) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
N4A C7A 1.280(16) . ?
C7A C8A 1.553(16) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N5A C9A 1.145(13) . ?
C9A C10A 1.526(14) . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
N6A C11A 1.102(16) . ?
C11A C12A 1.527(17) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?

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
O29 Ni1 O1 95.07(17) . . ?
O29 Ni1 O110 90.27(18) . . ?
O1 Ni1 O110 174.65(16) . . ?
O29 Ni1 O13 92.36(16) . . ?
O1 Ni1 O13 84.06(18) . . ?
O110 Ni1 O13 95.47(18) . . ?
O29 Ni1 O10 95.47(16) . . ?
O1 Ni1 O10 93.33(18) . . ?
O110 Ni1 O10 86.41(18) . . ?
O13 Ni1 O10 171.94(17) . . ?
O29 Ni1 O17 165.83(18) . . ?
O1 Ni1 O17 93.12(17) . . ?
O110 Ni1 O17 81.59(17) . . ?
O13 Ni1 O17 77.00(16) . . ?
O10 Ni1 O17 95.57(16) . . ?
N11 Ni2 O13 88.0(2) . . ?
N11 Ni2 N12 176.0(2) . . ?
O13 Ni2 N12 95.3(2) . . ?
N11 Ni2 N21 82.8(2) . . ?
O13 Ni2 N21 163.82(19) . . ?
N12 Ni2 N21 93.4(2) . . ?
N11 Ni2 O17 89.70(18) . . ?
O13 Ni2 O17 76.43(15) . . ?
N12 Ni2 O17 88.8(2) . . ?
N21 Ni2 O17 90.16(17) . . ?
N11 Ni2 N22 101.3(2) . . ?
O13 Ni2 N22 96.53(17) . . ?
N12 Ni2 N22 80.7(2) . . ?
N21 Ni2 N22 98.33(19) . . ?
O17 Ni2 N22 166.8(2) . . ?
O15 Ni3 O19 81.31(19) . . ?
O15 Ni3 O11 99.05(18) . . ?
O19 Ni3 O11 178.52(17) . . ?
O15 Ni3 O1 94.75(16) . . ?
O19 Ni3 O1 93.06(17) . . ?
O11 Ni3 O1 85.49(16) . . ?
O15 Ni3 N23 94.01(19) . . ?
O19 Ni3 N23 87.58(19) . . ?
O11 Ni3 N23 93.82(18) . . ?
O1 Ni3 N23 171.2(2) . . ?
O15 Ni3 O13 165.73(18) . . ?
O19 Ni3 O13 84.79(18) . . ?
O11 Ni3 O13 94.76(17) . . ?
O1 Ni3 O13 82.71(16) . . ?
N23 Ni3 O13 88.6(2) . . ?
N15 Ni4 O1 88.57(19) . . ?
N15 Ni4 O16 103.39(19) . . ?
O1 Ni4 O16 89.72(17) . . ?
N15 Ni4 N14 169.3(3) . . ?
O1 Ni4 N14 97.08(19) . . ?
O16 Ni4 N14 85.8(2) . . ?
N15 Ni4 N24 91.3(2) . . ?
O1 Ni4 N24 102.01(17) . . ?
O16 Ni4 N24 161.47(18) . . ?
N14 Ni4 N24 78.6(2) . . ?
N15 Ni4 N25 80.3(2) . . ?
O1 Ni4 N25 163.00(18) . . ?
O16 Ni4 N25 80.56(19) . . ?
N14 Ni4 N25 96.1(2) . . ?
N24 Ni4 N25 91.10(19) . . ?
O14 Ni5 O16 92.10(18) . . ?
O14 Ni5 N10 88.7(2) . . ?
O16 Ni5 N10 176.9(2) . . ?
O14 Ni5 N26 89.5(2) . . ?
O16 Ni5 N26 86.84(19) . . ?
N10 Ni5 N26 96.2(2) . . ?
O14 Ni5 O10 88.83(18) . . ?
O16 Ni5 O10 97.44(17) . . ?
N10 Ni5 O10 79.59(18) . . ?
N26 Ni5 O10 175.46(18) . . ?
O14 Ni5 O18 177.27(17) . . ?
O16 Ni5 O18 87.58(17) . . ?
N10 Ni5 O18 91.5(2) . . ?
N26 Ni5 O18 93.2(2) . . ?
O10 Ni5 O18 88.52(17) . . ?
N1A Ni6 N18 90.8(4) . . ?
N1A Ni6 O210 81.1(3) . . ?
N18 Ni6 O210 86.0(2) . . ?
N1A Ni6 O29 92.4(4) . . ?
N18 Ni6 O29 175.7(2) . . ?
O210 Ni6 O29 97.27(17) . . ?
N1A Ni6 N19 91.4(4) . . ?
N18 Ni6 N19 98.6(2) . . ?
O210 Ni6 N19 171.3(2) . . ?
O29 Ni6 N19 78.49(19) . . ?
N1A Ni6 O18 167.0(4) . . ?
N18 Ni6 O18 80.8(2) . . ?
O210 Ni6 O18 88.45(19) . . ?
O29 Ni6 O18 96.52(19) . . ?
N19 Ni6 O18 99.5(2) . . ?
O12 Ni7 O110 91.88(17) . . ?
O12 Ni7 O17 98.36(19) . . ?
O110 Ni7 O17 83.72(17) . . ?
O12 Ni7 N110 87.7(2) . . ?
O110 Ni7 N110 82.73(19) . . ?
O17 Ni7 N110 165.30(18) . . ?
O12 Ni7 O20 173.10(19) . . ?
O110 Ni7 O20 83.14(16) . . ?
O17 Ni7 O20 85.89(17) . . ?
N110 Ni7 O20 86.9(2) . . ?
O12 Ni7 N27 95.2(2) . . ?
O110 Ni7 N27 169.3(2) . . ?
O17 Ni7 N27 87.4(2) . . ?
N110 Ni7 N27 105.4(2) . . ?
O20 Ni7 N27 90.39(19) . . ?
Ni1 O1 Ni4 134.6(2) . . ?
Ni1 O1 Ni3 94.01(17) . . ?
Ni4 O1 Ni3 111.94(18) . . ?
Ni1 O1 H1 104.3 . . ?
Ni4 O1 H1 104.3 . . ?
Ni3 O1 H1 104.3 . . ?
C10 O10 Ni1 121.8(4) . . ?
C10 O10 Ni5 115.1(4) . . ?
Ni1 O10 Ni5 123.00(19) . . ?
C10 O20 Ni7 134.3(4) . . ?
C20 N10 Ni5 114.2(4) . . ?
C20 N10 H10A 108.7 . . ?
Ni5 N10 H10A 108.7 . . ?
C20 N10 H10B 108.7 . . ?
Ni5 N10 H10B 108.7 . . ?
H10A N10 H10B 107.6 . . ?
O20 C10 O10 126.0(6) . . ?
O20 C10 C20 115.2(6) . . ?
O10 C10 C20 118.7(6) . . ?
N10 C20 C30 110.7(6) . . ?
N10 C20 C40 109.5(6) . . ?
C30 C20 C40 112.2(6) . . ?
N10 C20 C10 109.1(5) . . ?
C30 C20 C10 108.4(6) . . ?
C40 C20 C10 106.9(6) . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 O11 Ni3 113.0(4) . . ?
C141 N11 O11 118.0(6) . . ?
C141 N11 Ni2 110.8(4) . . ?
O11 N11 Ni2 129.9(4) . . ?
C151 N21 C11 114.6(6) . . ?
C151 N21 Ni2 102.0(4) . . ?
C11 N21 Ni2 140.4(5) . . ?
C71 N31 C61 114.8(6) . . ?
C21 C11 N21 121.5(6) . . ?
C21 C11 C61 119.1(6) . . ?
N21 C11 C61 119.3(6) . . ?
C11 C21 C31 119.7(7) . . ?
C11 C21 H21 120.1 . . ?
C31 C21 H21 120.1 . . ?
C41 C31 C21 121.5(8) . . ?
C41 C31 H31 119.2 . . ?
C21 C31 H31 119.2 . . ?
C51 C41 C31 120.5(7) . . ?
C51 C41 H41 119.8 . . ?
C31 C41 H41 119.8 . . ?
C41 C51 C61 121.2(7) . . ?
C41 C51 H51 119.4 . . ?
C61 C51 H51 119.4 . . ?
N31 C61 C51 118.6(6) . . ?
N31 C61 C11 123.4(6) . . ?
C51 C61 C11 118.0(7) . . ?
N31 C71 C151 122.0(7) . . ?
N31 C71 C81 130.8(6) . . ?
C151 C71 C81 107.2(5) . . ?
C91 C81 C131 120.3(6) . . ?
C91 C81 C71 130.8(6) . . ?
C131 C81 C71 108.8(6) . . ?
C81 C91 C101 119.7(7) . . ?
C81 C91 H91 120.1 . . ?
C101 C91 H91 120.1 . . ?
C91 C101 C111 120.1(7) . . ?
C91 C101 H101 119.9 . . ?
C111 C101 H101 119.9 . . ?
C121 C111 C101 120.8(7) . . ?
C121 C111 H111 119.6 . . ?
C101 C111 H111 119.6 . . ?
C111 C121 C131 119.1(6) . . ?
C111 C121 H121 120.4 . . ?
C131 C121 H121 120.4 . . ?
C121 C131 C81 119.8(6) . . ?
C121 C131 C141 132.3(6) . . ?
C81 C131 C141 107.9(6) . . ?
N11 C141 C151 115.4(6) . . ?
N11 C141 C131 136.5(6) . . ?
C151 C141 C131 107.1(5) . . ?
N21 C151 C71 125.5(6) . . ?
N21 C151 C141 125.4(6) . . ?
C71 C151 C141 108.9(6) . . ?
N12 O12 Ni7 114.7(4) . . ?
O12 N12 C142 118.4(6) . . ?
O12 N12 Ni2 128.1(5) . . ?
C142 N12 Ni2 113.2(5) . . ?
C152 N22 C12 114.5(6) . . ?
C152 N22 Ni2 104.4(5) . . ?
C12 N22 Ni2 141.1(5) . . ?
C72 N32 C62 114.8(6) . . ?
N22 C12 C22 120.6(6) . . ?
N22 C12 C62 120.2(7) . . ?
C22 C12 C62 119.1(7) . . ?
C32 C22 C12 121.1(7) . . ?
C32 C22 H22 119.5 . . ?
C12 C22 H22 119.5 . . ?
C22 C32 C42 119.6(8) . . ?
C22 C32 H32 120.2 . . ?
C42 C32 H32 120.2 . . ?
C52 C42 C32 121.1(7) . . ?
C52 C42 H42 119.5 . . ?
C32 C42 H42 119.5 . . ?
C42 C52 C62 120.8(7) . . ?
C42 C52 H52 119.6 . . ?
C62 C52 H52 119.6 . . ?
N32 C62 C52 118.4(7) . . ?
N32 C62 C12 123.5(7) . . ?
C52 C62 C12 118.1(8) . . ?
N32 C72 C152 121.6(7) . . ?
N32 C72 C82 131.5(7) . . ?
C152 C72 C82 106.9(6) . . ?
C92 C82 C132 120.2(8) . . ?
C92 C82 C72 131.3(7) . . ?
C132 C82 C72 108.5(7) . . ?
C82 C92 C102 118.7(8) . . ?
C82 C92 H92 120.7 . . ?
C102 C92 H92 120.7 . . ?
C92 C102 C112 121.9(8) . . ?
C92 C102 H102 119.0 . . ?
C112 C102 H102 119.0 . . ?
C102 C112 C122 121.0(8) . . ?
C102 C112 H112 119.5 . . ?
C122 C112 H112 119.5 . . ?
C132 C122 C112 117.3(8) . . ?
C132 C122 H122 121.4 . . ?
C112 C122 H122 121.4 . . ?
C122 C132 C82 121.0(7) . . ?
C122 C132 C142 131.0(7) . . ?
C82 C132 C142 108.0(7) . . ?
N12 C142 C152 115.9(7) . . ?
N12 C142 C132 136.1(7) . . ?
C152 C142 C132 107.8(6) . . ?
N22 C152 C142 125.8(6) . . ?
N22 C152 C72 125.5(7) . . ?
C142 C152 C72 108.7(7) . . ?
N13 O13 Ni2 106.9(3) . . ?
N13 O13 Ni1 112.6(3) . . ?
Ni2 O13 Ni1 106.59(17) . . ?
N13 O13 Ni3 123.4(3) . . ?
Ni2 O13 Ni3 112.9(2) . . ?
Ni1 O13 Ni3 92.88(18) . . ?
C143 N13 O13 114.9(5) . . ?
C153 N23 C13 114.5(6) . . ?
C153 N23 Ni3 116.6(4) . . ?
C13 N23 Ni3 128.9(5) . . ?
C73 N33 C63 114.8(6) . . ?
N23 C13 C23 118.9(6) . . ?
N23 C13 C63 121.1(7) . . ?
C23 C13 C63 119.9(6) . . ?
C33 C23 C13 120.2(7) . . ?
C33 C23 H23 119.9 . . ?
C13 C23 H23 119.9 . . ?
C23 C33 C43 120.2(7) . . ?
C23 C33 H33 119.9 . . ?
C43 C33 H33 119.9 . . ?
C53 C43 C33 121.1(7) . . ?
C53 C43 H43 119.4 . . ?
C33 C43 H43 119.4 . . ?
C43 C53 C63 120.2(7) . . ?
C43 C53 H53 119.9 . . ?
C63 C53 H53 119.9 . . ?
N33 C63 C53 118.9(6) . . ?
N33 C63 C13 122.6(6) . . ?
C53 C63 C13 118.4(7) . . ?
N33 C73 C153 122.6(7) . . ?
N33 C73 C83 128.7(6) . . ?
C153 C73 C83 108.7(6) . . ?
C93 C83 C133 120.0(7) . . ?
C93 C83 C73 131.7(7) . . ?
C133 C83 C73 108.3(6) . . ?
C83 C93 C103 117.2(7) . . ?
C83 C93 H93 121.4 . . ?
C103 C93 H93 121.4 . . ?
C113 C103 C93 122.6(7) . . ?
C113 C103 H103 118.7 . . ?
C93 C103 H103 118.7 . . ?
C123 C113 C103 119.8(8) . . ?
C123 C113 H113 120.1 . . ?
C103 C113 H113 120.1 . . ?
C113 C123 C133 118.5(7) . . ?
C113 C123 H123 120.8 . . ?
C133 C123 H123 120.8 . . ?
C123 C133 C83 121.9(7) . . ?
C123 C133 C143 129.2(7) . . ?
C83 C133 C143 108.5(7) . . ?
N13 C143 C153 132.8(7) . . ?
N13 C143 C133 118.9(6) . . ?
C153 C143 C133 106.9(6) . . ?
N23 C153 C73 124.3(7) . . ?
N23 C153 C143 128.5(6) . . ?
C73 C153 C143 107.2(7) . . ?
N14 O14 Ni5 117.1(4) . . ?
C144 N14 O14 120.3(6) . . ?
C144 N14 Ni4 113.8(5) . . ?
O14 N14 Ni4 125.7(5) . . ?
C154 N24 C14 114.6(6) . . ?
C154 N24 Ni4 103.1(5) . . ?
C14 N24 Ni4 141.1(5) . . ?
C74 N34 C64 114.1(6) . . ?
N24 C14 C24 120.6(7) . . ?
N24 C14 C64 119.8(6) . . ?
C24 C14 C64 119.7(7) . . ?
C34 C24 C14 120.6(7) . . ?
C34 C24 H24 119.7 . . ?
C14 C24 H24 119.7 . . ?
C24 C34 C44 120.3(7) . . ?
C24 C34 H34 119.9 . . ?
C44 C34 H34 119.9 . . ?
C54 C44 C34 119.3(7) . . ?
C54 C44 H44 120.4 . . ?
C34 C44 H44 120.4 . . ?
C44 C54 C64 122.6(7) . . ?
C44 C54 H54 118.7 . . ?
C64 C54 H54 118.7 . . ?
N34 C64 C54 118.9(7) . . ?
N34 C64 C14 123.5(7) . . ?
C54 C64 C14 117.6(7) . . ?
N34 C74 C154 123.4(6) . . ?
N34 C74 C84 130.8(7) . . ?
C154 C74 C84 105.8(7) . . ?
C94 C84 C134 120.8(7) . . ?
C94 C84 C74 129.1(8) . . ?
C134 C84 C74 110.1(6) . . ?
C104 C94 C84 118.8(8) . . ?
C104 C94 H94 120.6 . . ?
C84 C94 H94 120.6 . . ?
C114 C104 C94 119.9(8) . . ?
C114 C104 H104 120.1 . . ?
C94 C104 H104 120.1 . . ?
C104 C114 C124 122.1(7) . . ?
C104 C114 H114 118.9 . . ?
C124 C114 H114 118.9 . . ?
C134 C124 C114 118.4(8) . . ?
C134 C124 H124 120.8 . . ?
C114 C124 H124 120.8 . . ?
C124 C134 C84 120.1(7) . . ?
C124 C134 C144 134.1(8) . . ?
C84 C134 C144 105.8(6) . . ?
N14 C144 C154 117.2(6) . . ?
N14 C144 C134 133.9(7) . . ?
C154 C144 C134 108.9(7) . . ?
N24 C154 C144 126.0(7) . . ?
N24 C154 C74 124.6(7) . . ?
C144 C154 C74 109.4(6) . . ?
N15 O15 Ni3 111.6(4) . . ?
C145 N15 O15 118.5(5) . . ?
C145 N15 Ni4 113.8(4) . . ?
O15 N15 Ni4 127.7(4) . . ?
C155 N25 C15 113.3(5) . . ?
C155 N25 Ni4 100.2(4) . . ?
C15 N25 Ni4 139.9(4) . . ?
C75 N35 C65 112.8(6) . . ?
N25 C15 C25 119.8(6) . . ?
N25 C15 C65 120.1(6) . . ?
C25 C15 C65 120.0(6) . . ?
C35 C25 C15 119.7(6) . . ?
C35 C25 H25 120.2 . . ?
C15 C25 H25 120.2 . . ?
C25 C35 C45 120.8(6) . . ?
C25 C35 H35 119.6 . . ?
C45 C35 H35 119.6 . . ?
C55 C45 C35 120.2(7) . . ?
C55 C45 H45 119.9 . . ?
C35 C45 H45 119.9 . . ?
C45 C55 C65 121.4(6) . . ?
C45 C55 H55 119.3 . . ?
C65 C55 H55 119.3 . . ?
N35 C65 C55 117.4(6) . . ?
N35 C65 C15 124.7(6) . . ?
C55 C65 C15 117.9(6) . . ?
N35 C75 C155 123.3(6) . . ?
N35 C75 C85 129.5(6) . . ?
C155 C75 C85 107.0(6) . . ?
C95 C85 C135 121.0(6) . . ?
C95 C85 C75 130.2(6) . . ?
C135 C85 C75 108.8(6) . . ?
C85 C95 C105 118.5(7) . . ?
C85 C95 H95 120.7 . . ?
C105 C95 H95 120.7 . . ?
C95 C105 C115 120.8(6) . . ?
C95 C105 H105 119.6 . . ?
C115 C105 H105 119.6 . . ?
C105 C115 C125 121.6(7) . . ?
C105 C115 H115 119.2 . . ?
C125 C115 H115 119.2 . . ?
C135 C125 C115 116.6(6) . . ?
C135 C125 H125 121.7 . . ?
C115 C125 H125 121.7 . . ?
C125 C135 C85 121.4(6) . . ?
C125 C135 C145 129.8(6) . . ?
C85 C135 C145 108.3(6) . . ?
N15 C145 C155 116.7(5) . . ?
N15 C145 C135 134.9(6) . . ?
C155 C145 C135 106.8(6) . . ?
N25 C155 C75 125.8(6) . . ?
N25 C155 C145 125.3(6) . . ?
C75 C155 C145 108.8(6) . . ?
N16 O16 Ni5 122.6(4) . . ?
N16 O16 Ni4 120.9(4) . . ?
Ni5 O16 Ni4 114.21(19) . . ?
C146 N16 O16 116.3(5) . . ?
C156 N26 C16 114.3(6) . . ?
C156 N26 Ni5 111.6(4) . . ?
C16 N26 Ni5 131.2(4) . . ?
C76 N36 C66 114.3(6) . . ?
N26 C16 C26 118.8(6) . . ?
N26 C16 C66 121.1(6) . . ?
C26 C16 C66 119.9(6) . . ?
C36 C26 C16 119.9(7) . . ?
C36 C26 H26 120.1 . . ?
C16 C26 H26 120.1 . . ?
C26 C36 C46 121.0(7) . . ?
C26 C36 H36 119.5 . . ?
C46 C36 H36 119.5 . . ?
C56 C46 C36 119.2(7) . . ?
C56 C46 H46 120.4 . . ?
C36 C46 H46 120.4 . . ?
C46 C56 C66 121.8(7) . . ?
C46 C56 H56 119.1 . . ?
C66 C56 H56 119.1 . . ?
N36 C66 C56 119.0(7) . . ?
N36 C66 C16 122.9(7) . . ?
C56 C66 C16 118.1(7) . . ?
N36 C76 C156 124.5(6) . . ?
N36 C76 C86 128.9(6) . . ?
C156 C76 C86 106.7(6) . . ?
C96 C86 C136 120.9(6) . . ?
C96 C86 C76 131.0(7) . . ?
C136 C86 C76 108.1(6) . . ?
C106 C96 C86 119.7(7) . . ?
C106 C96 H96 120.1 . . ?
C86 C96 H96 120.1 . . ?
C96 C106 C116 120.1(7) . . ?
C96 C106 H106 119.9 . . ?
C116 C106 H106 119.9 . . ?
C126 C116 C106 121.6(7) . . ?
C126 C116 H116 119.2 . . ?
C106 C116 H116 119.2 . . ?
C116 C126 C136 118.7(7) . . ?
C116 C126 H126 120.7 . . ?
C136 C126 H126 120.7 . . ?
C126 C136 C86 118.9(6) . . ?
C126 C136 C146 131.8(7) . . ?
C86 C136 C146 109.3(6) . . ?
N16 C146 C156 129.8(6) . . ?
N16 C146 C136 124.4(7) . . ?
C156 C146 C136 105.6(6) . . ?
N26 C156 C76 121.9(6) . . ?
N26 C156 C146 128.0(6) . . ?
C76 C156 C146 110.1(6) . . ?
N17 O17 Ni7 122.2(3) . . ?
N17 O17 Ni1 106.5(3) . . ?
Ni7 O17 Ni1 94.24(17) . . ?
N17 O17 Ni2 119.8(3) . . ?
Ni7 O17 Ni2 108.1(2) . . ?
Ni1 O17 Ni2 99.96(16) . . ?
C147 N17 O17 115.4(5) . . ?
C157 N27 C17 116.4(6) . . ?
C157 N27 Ni7 113.9(4) . . ?
C17 N27 Ni7 127.8(5) . . ?
C77 N37 C67 114.0(6) . . ?
C27 C17 N27 121.0(6) . . ?
C27 C17 C67 119.7(6) . . ?
N27 C17 C67 119.4(7) . . ?
C37 C27 C17 120.3(6) . . ?
C37 C27 H27 119.9 . . ?
C17 C27 H27 119.9 . . ?
C27 C37 C47 120.2(7) . . ?
C27 C37 H37 119.9 . . ?
C47 C37 H37 119.9 . . ?
C57 C47 C37 121.9(6) . . ?
C57 C47 H47 119.1 . . ?
C37 C47 H47 119.1 . . ?
C47 C57 C67 119.2(6) . . ?
C47 C57 H57 120.4 . . ?
C67 C57 H57 120.4 . . ?
N37 C67 C57 118.4(6) . . ?
N37 C67 C17 122.8(6) . . ?
C57 C67 C17 118.7(7) . . ?
N37 C77 C157 124.7(7) . . ?
N37 C77 C87 127.8(6) . . ?
C157 C77 C87 107.5(6) . . ?
C97 C87 C137 120.5(7) . . ?
C97 C87 C77 130.2(6) . . ?
C137 C87 C77 109.4(6) . . ?
C107 C97 C87 117.0(7) . . ?
C107 C97 H97 121.5 . . ?
C87 C97 H97 121.5 . . ?
C97 C107 C117 122.5(7) . . ?
C97 C107 H107 118.8 . . ?
C117 C107 H107 118.8 . . ?
C127 C117 C107 119.7(8) . . ?
C127 C117 H117 120.2 . . ?
C107 C117 H117 120.2 . . ?
C137 C127 C117 118.5(7) . . ?
C137 C127 H127 120.8 . . ?
C117 C127 H127 120.8 . . ?
C127 C137 C87 121.9(7) . . ?
C127 C137 C147 129.8(6) . . ?
C87 C137 C147 108.3(7) . . ?
N17 C147 C157 130.1(7) . . ?
N17 C147 C137 123.1(6) . . ?
C157 C147 C137 106.7(5) . . ?
N27 C157 C77 122.5(6) . . ?
N27 C157 C147 129.9(6) . . ?
C77 C157 C147 107.7(6) . . ?
C18 O18 Ni6 114.5(5) . . ?
C18 O18 Ni5 117.9(5) . . ?
Ni6 O18 Ni5 126.3(2) . . ?
C28 N18 Ni6 113.1(5) . . ?
C28 N18 H18A 109.0 . . ?
Ni6 N18 H18A 109.0 . . ?
C28 N18 H18B 108.9 . . ?
Ni6 N18 H18B 109.0 . . ?
H18A N18 H18B 107.8 . . ?
O28 C18 O18 125.5(8) . . ?
O28 C18 C28 116.9(7) . . ?
O18 C18 C28 117.6(7) . . ?
N18 C28 C48 112.1(7) . . ?
N18 C28 C38 108.5(6) . . ?
C48 C28 C38 110.8(6) . . ?
N18 C28 C18 108.0(6) . . ?
C48 C28 C18 110.2(6) . . ?
C38 C28 C18 107.1(6) . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C48 H48A 109.5 . . ?
C28 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C28 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 O19 Ni3 132.9(4) . . ?
C19 O29 Ni1 123.1(4) . . ?
C19 O29 Ni6 116.1(4) . . ?
Ni1 O29 Ni6 120.6(2) . . ?
C29 N19 Ni6 111.7(4) . . ?
C29 N19 H19A 109.3 . . ?
Ni6 N19 H19A 109.3 . . ?
C29 N19 H19B 109.3 . . ?
Ni6 N19 H19B 109.3 . . ?
H19A N19 H19B 107.9 . . ?
O19 C19 O29 125.5(6) . . ?
O19 C19 C29 116.4(6) . . ?
O29 C19 C29 118.1(6) . . ?
N19 C29 C49 112.8(6) . . ?
N19 C29 C39 111.9(5) . . ?
C49 C29 C39 108.1(6) . . ?
N19 C29 C19 106.1(5) . . ?
C49 C29 C19 107.4(6) . . ?
C39 C29 C19 110.3(6) . . ?
C29 C39 H39A 109.5 . . ?
C29 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C29 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C49 H49A 109.5 . . ?
C29 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C29 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C110 O110 Ni7 109.8(4) . . ?
C110 O110 Ni1 130.2(4) . . ?
Ni7 O110 Ni1 97.5(2) . . ?
C110 O210 Ni6 128.5(4) . . ?
C210 N110 Ni7 109.1(4) . . ?
C210 N110 H11A 109.9 . . ?
Ni7 N110 H11A 109.9 . . ?
C210 N110 H11B 109.9 . . ?
Ni7 N110 H11B 109.9 . . ?
H11A N110 H11B 108.3 . . ?
O210 C110 O110 126.1(6) . . ?
O210 C110 C210 118.2(7) . . ?
O110 C110 C210 115.6(6) . . ?
N110 C210 C310 110.0(5) . . ?
N110 C210 C410 108.2(5) . . ?
C310 C210 C410 111.8(7) . . ?
N110 C210 C110 108.4(6) . . ?
C310 C210 C110 112.9(6) . . ?
C410 C210 C110 105.3(5) . . ?
C210 C310 H31A 109.5 . . ?
C210 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C210 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C210 C410 H41A 109.5 . . ?
C210 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
C210 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?
O1W N1A Ni6 135(3) . . ?
C1A N1A Ni6 161.2(12) . . ?
O1W C1A C2A 156(3) . . ?
N1A C1A C2A 177.3(19) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A O1W C1A 132(4) . . ?
O41A Cl11 O11A 112.1(14) . . ?
O41A Cl11 O21A 113.6(12) . . ?
O11A Cl11 O21A 111.5(14) . . ?
O41A Cl11 O31A 108.5(12) . . ?
O11A Cl11 O31A 104.9(14) . . ?
O21A Cl11 O31A 105.5(11) . . ?
O81A Cl21 O51A 112(2) . . ?
O81A Cl21 O61A 120(3) . . ?
O51A Cl21 O61A 119(2) . . ?
O81A Cl21 O71A 97(2) . . ?
O51A Cl21 O71A 95.3(18) . . ?
O61A Cl21 O71A 107(2) . . ?
O42B Cl12 O12B 117.5(9) . . ?
O42B Cl12 O22B 113.1(8) . . ?
O12B Cl12 O22B 109.3(6) . . ?
O42B Cl12 O32B 104.3(10) . . ?
O12B Cl12 O32B 105.5(8) . . ?
O22B Cl12 O32B 106.1(7) . . ?
O62B Cl22 O92B 108(2) . . ?
O62B Cl22 O72B 124(3) . . ?
O92B Cl22 O72B 121(2) . . ?
O62B Cl22 O82B 93(2) . . ?
O92B Cl22 O82B 97(2) . . ?
O72B Cl22 O82B 107(3) . . ?
N2A C3A C4A 177.9(11) . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N3A C5A C6A 178.5(12) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N4A C7A C8A 171.1(15) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N5A C9A C10A 173.1(19) . . ?
C9A C10A H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
H10C C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10C C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N6A C11A C12A 162(3) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?

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
O29 Ni1 O1 Ni4 -53.7(3) . . . . ?
O13 Ni1 O1 Ni4 -145.6(3) . . . . ?
O10 Ni1 O1 Ni4 42.1(3) . . . . ?
O17 Ni1 O1 Ni4 137.8(3) . . . . ?
O29 Ni1 O1 Ni3 72.77(17) . . . . ?
O13 Ni1 O1 Ni3 -19.08(15) . . . . ?
O10 Ni1 O1 Ni3 168.57(15) . . . . ?
O17 Ni1 O1 Ni3 -95.66(16) . . . . ?
N15 Ni4 O1 Ni1 115.8(3) . . . . ?
O16 Ni4 O1 Ni1 12.4(3) . . . . ?
N14 Ni4 O1 Ni1 -73.3(3) . . . . ?
N24 Ni4 O1 Ni1 -153.2(3) . . . . ?
N25 Ni4 O1 Ni1 67.1(7) . . . . ?
N15 Ni4 O1 Ni3 -4.4(2) . . . . ?
O16 Ni4 O1 Ni3 -107.8(2) . . . . ?
N14 Ni4 O1 Ni3 166.5(2) . . . . ?
N24 Ni4 O1 Ni3 86.7(2) . . . . ?
N25 Ni4 O1 Ni3 -53.0(7) . . . . ?
O15 Ni3 O1 Ni1 -146.92(17) . . . . ?
O19 Ni3 O1 Ni1 -65.40(18) . . . . ?
O11 Ni3 O1 Ni1 114.34(17) . . . . ?
O13 Ni3 O1 Ni1 18.95(16) . . . . ?
O15 Ni3 O1 Ni4 -5.0(2) . . . . ?
O19 Ni3 O1 Ni4 76.5(2) . . . . ?
O11 Ni3 O1 Ni4 -103.8(2) . . . . ?
O13 Ni3 O1 Ni4 160.8(2) . . . . ?
O29 Ni1 O10 C10 -133.7(5) . . . . ?
O1 Ni1 O10 C10 130.9(5) . . . . ?
O110 Ni1 O10 C10 -43.8(5) . . . . ?
O17 Ni1 O10 C10 37.4(5) . . . . ?
O29 Ni1 O10 Ni5 41.6(3) . . . . ?
O1 Ni1 O10 Ni5 -53.8(3) . . . . ?
O110 Ni1 O10 Ni5 131.5(3) . . . . ?
O17 Ni1 O10 Ni5 -147.3(3) . . . . ?
O14 Ni5 O10 C10 -81.4(5) . . . . ?
O16 Ni5 O10 C10 -173.4(5) . . . . ?
N10 Ni5 O10 C10 7.4(5) . . . . ?
O18 Ni5 O10 C10 99.2(5) . . . . ?
O14 Ni5 O10 Ni1 103.0(3) . . . . ?
O16 Ni5 O10 Ni1 11.0(3) . . . . ?
N10 Ni5 O10 Ni1 -168.2(3) . . . . ?
O18 Ni5 O10 Ni1 -76.4(3) . . . . ?
O110 Ni7 O20 C10 28.1(6) . . . . ?
O17 Ni7 O20 C10 -56.1(6) . . . . ?
N110 Ni7 O20 C10 111.1(6) . . . . ?
N27 Ni7 O20 C10 -143.4(6) . . . . ?
O14 Ni5 N10 C20 73.5(5) . . . . ?
N26 Ni5 N10 C20 162.9(5) . . . . ?
O10 Ni5 N10 C20 -15.5(5) . . . . ?
O18 Ni5 N10 C20 -103.7(5) . . . . ?
Ni7 O20 C10 O10 16.2(11) . . . . ?
Ni7 O20 C10 C20 -166.8(4) . . . . ?
Ni1 O10 C10 O20 -5.3(10) . . . . ?
Ni5 O10 C10 O20 179.0(5) . . . . ?
Ni1 O10 C10 C20 177.8(4) . . . . ?
Ni5 O10 C10 C20 2.2(8) . . . . ?
Ni5 N10 C20 C30 139.4(5) . . . . ?
Ni5 N10 C20 C40 -96.4(5) . . . . ?
Ni5 N10 C20 C10 20.2(7) . . . . ?
O20 C10 C20 N10 168.2(6) . . . . ?
O10 C10 C20 N10 -14.6(9) . . . . ?
O20 C10 C20 C30 47.7(8) . . . . ?
O10 C10 C20 C30 -135.2(6) . . . . ?
O20 C10 C20 C40 -73.5(8) . . . . ?
O10 C10 C20 C40 103.6(7) . . . . ?
O15 Ni3 O11 N11 -174.1(3) . . . . ?
O1 Ni3 O11 N11 -80.0(3) . . . . ?
N23 Ni3 O11 N11 91.2(4) . . . . ?
O13 Ni3 O11 N11 2.3(3) . . . . ?
Ni3 O11 N11 C141 153.7(4) . . . . ?
Ni3 O11 N11 Ni2 -11.6(5) . . . . ?
O13 Ni2 N11 C141 -152.4(4) . . . . ?
N21 Ni2 N11 C141 14.2(4) . . . . ?
O17 Ni2 N11 C141 -76.0(4) . . . . ?
N22 Ni2 N11 C141 111.4(4) . . . . ?
O13 Ni2 N11 O11 13.8(4) . . . . ?
N21 Ni2 N11 O11 -179.6(5) . . . . ?
O17 Ni2 N11 O11 90.2(4) . . . . ?
N22 Ni2 N11 O11 -82.5(5) . . . . ?
N11 Ni2 N21 C151 -15.7(4) . . . . ?
O13 Ni2 N21 C151 40.4(9) . . . . ?
N12 Ni2 N21 C151 162.9(4) . . . . ?
O17 Ni2 N21 C151 74.0(4) . . . . ?
N22 Ni2 N21 C151 -116.1(4) . . . . ?
N11 Ni2 N21 C11 -173.2(6) . . . . ?
O13 Ni2 N21 C11 -117.2(8) . . . . ?
N12 Ni2 N21 C11 5.3(6) . . . . ?
O17 Ni2 N21 C11 -83.5(6) . . . . ?
N22 Ni2 N21 C11 86.3(6) . . . . ?
C151 N21 C11 C21 174.6(6) . . . . ?
Ni2 N21 C11 C21 -29.7(10) . . . . ?
C151 N21 C11 C61 -3.9(8) . . . . ?
Ni2 N21 C11 C61 151.8(5) . . . . ?
N21 C11 C21 C31 179.8(6) . . . . ?
C61 C11 C21 C31 -1.7(9) . . . . ?
C11 C21 C31 C41 0.1(10) . . . . ?
C21 C31 C41 C51 1.1(11) . . . . ?
C31 C41 C51 C61 -0.6(11) . . . . ?
C71 N31 C61 C51 -178.1(6) . . . . ?
C71 N31 C61 C11 2.7(9) . . . . ?
C41 C51 C61 N31 179.7(6) . . . . ?
C41 C51 C61 C11 -1.0(10) . . . . ?
C21 C11 C61 N31 -178.6(6) . . . . ?
N21 C11 C61 N31 -0.1(9) . . . . ?
C21 C11 C61 C51 2.1(9) . . . . ?
N21 C11 C61 C51 -179.4(6) . . . . ?
C61 N31 C71 C151 -1.2(9) . . . . ?
C61 N31 C71 C81 -179.9(6) . . . . ?
N31 C71 C81 C91 3.6(12) . . . . ?
C151 C71 C81 C91 -175.2(7) . . . . ?
N31 C71 C81 C131 -179.2(6) . . . . ?
C151 C71 C81 C131 2.0(7) . . . . ?
C131 C81 C91 C101 2.3(10) . . . . ?
C71 C81 C91 C101 179.2(7) . . . . ?
C81 C91 C101 C111 0.5(10) . . . . ?
C91 C101 C111 C121 -2.3(10) . . . . ?
C101 C111 C121 C131 1.1(10) . . . . ?
C111 C121 C131 C81 1.7(10) . . . . ?
C111 C121 C131 C141 -176.2(6) . . . . ?
C91 C81 C131 C121 -3.4(10) . . . . ?
C71 C81 C131 C121 179.0(6) . . . . ?
C91 C81 C131 C141 174.9(6) . . . . ?
C71 C81 C131 C141 -2.6(7) . . . . ?
O11 N11 C141 C151 -177.6(5) . . . . ?
Ni2 N11 C141 C151 -9.6(6) . . . . ?
O11 N11 C141 C131 -10.1(10) . . . . ?
Ni2 N11 C141 C131 157.8(6) . . . . ?
C121 C131 C141 N11 12.2(13) . . . . ?
C81 C131 C141 N11 -165.9(7) . . . . ?
C121 C131 C141 C151 -179.7(7) . . . . ?
C81 C131 C141 C151 2.3(7) . . . . ?
C11 N21 C151 C71 5.6(9) . . . . ?
Ni2 N21 C151 C71 -158.8(5) . . . . ?
C11 N21 C151 C141 -178.7(5) . . . . ?
Ni2 N21 C151 C141 16.8(7) . . . . ?
N31 C71 C151 N21 -3.2(10) . . . . ?
C81 C71 C151 N21 175.7(6) . . . . ?
N31 C71 C151 C141 -179.5(6) . . . . ?
C81 C71 C151 C141 -0.5(7) . . . . ?
N11 C141 C151 N21 -6.3(9) . . . . ?
C131 C141 C151 N21 -177.3(6) . . . . ?
N11 C141 C151 C71 170.0(5) . . . . ?
C131 C141 C151 C71 -1.1(7) . . . . ?
O110 Ni7 O12 N12 -73.5(4) . . . . ?
O17 Ni7 O12 N12 10.5(4) . . . . ?
N110 Ni7 O12 N12 -156.1(4) . . . . ?
N27 Ni7 O12 N12 98.6(4) . . . . ?
Ni7 O12 N12 C142 168.4(4) . . . . ?
Ni7 O12 N12 Ni2 -17.1(6) . . . . ?
O13 Ni2 N12 O12 89.7(5) . . . . ?
N21 Ni2 N12 O12 -76.7(5) . . . . ?
O17 Ni2 N12 O12 13.4(5) . . . . ?
N22 Ni2 N12 O12 -174.6(5) . . . . ?
O13 Ni2 N12 C142 -95.6(4) . . . . ?
N21 Ni2 N12 C142 98.1(4) . . . . ?
O17 Ni2 N12 C142 -171.9(4) . . . . ?
N22 Ni2 N12 C142 0.2(4) . . . . ?
N11 Ni2 N22 C152 -176.6(4) . . . . ?
O13 Ni2 N22 C152 94.1(4) . . . . ?
N12 Ni2 N22 C152 -0.2(4) . . . . ?
N21 Ni2 N22 C152 -92.3(4) . . . . ?
O17 Ni2 N22 C152 37.3(10) . . . . ?
N11 Ni2 N22 C12 1.3(6) . . . . ?
O13 Ni2 N22 C12 -88.0(6) . . . . ?
N12 Ni2 N22 C12 177.7(6) . . . . ?
N21 Ni2 N22 C12 85.6(6) . . . . ?
O17 Ni2 N22 C12 -144.8(7) . . . . ?
C152 N22 C12 C22 175.5(6) . . . . ?
Ni2 N22 C12 C22 -2.2(10) . . . . ?
C152 N22 C12 C62 -0.5(8) . . . . ?
Ni2 N22 C12 C62 -178.3(5) . . . . ?
N22 C12 C22 C32 -178.2(5) . . . . ?
C62 C12 C22 C32 -2.1(9) . . . . ?
C12 C22 C32 C42 -1.6(9) . . . . ?
C22 C32 C42 C52 2.8(10) . . . . ?
C32 C42 C52 C62 -0.2(10) . . . . ?
C72 N32 C62 C52 -179.5(5) . . . . ?
C72 N32 C62 C12 0.5(9) . . . . ?
C42 C52 C62 N32 176.6(6) . . . . ?
C42 C52 C62 C12 -3.4(9) . . . . ?
N22 C12 C62 N32 0.6(9) . . . . ?
C22 C12 C62 N32 -175.5(6) . . . . ?
N22 C12 C62 C52 -179.4(5) . . . . ?
C22 C12 C62 C52 4.5(9) . . . . ?
C62 N32 C72 C152 -1.5(9) . . . . ?
C62 N32 C72 C82 176.7(6) . . . . ?
N32 C72 C82 C92 -1.8(12) . . . . ?
C152 C72 C82 C92 176.7(7) . . . . ?
N32 C72 C82 C132 -178.8(6) . . . . ?
C152 C72 C82 C132 -0.3(7) . . . . ?
C132 C82 C92 C102 -2.2(11) . . . . ?
C72 C82 C92 C102 -178.9(7) . . . . ?
C82 C92 C102 C112 1.5(11) . . . . ?
C92 C102 C112 C122 -0.7(12) . . . . ?
C102 C112 C122 C132 0.6(11) . . . . ?
C112 C122 C132 C82 -1.4(10) . . . . ?
C112 C122 C132 C142 178.9(7) . . . . ?
C92 C82 C132 C122 2.2(10) . . . . ?
C72 C82 C132 C122 179.6(6) . . . . ?
C92 C82 C132 C142 -178.0(6) . . . . ?
C72 C82 C132 C142 -0.6(7) . . . . ?
O12 N12 C142 C152 175.2(5) . . . . ?
Ni2 N12 C142 C152 -0.1(7) . . . . ?
O12 N12 C142 C132 -0.2(11) . . . . ?
Ni2 N12 C142 C132 -175.5(7) . . . . ?
C122 C132 C142 N12 -3.3(13) . . . . ?
C82 C132 C142 N12 177.0(7) . . . . ?
C122 C132 C142 C152 -178.9(7) . . . . ?
C82 C132 C142 C152 1.3(7) . . . . ?
C12 N22 C152 C142 -178.3(5) . . . . ?
Ni2 N22 C152 C142 0.2(8) . . . . ?
C12 N22 C152 C72 -0.6(9) . . . . ?
Ni2 N22 C152 C72 178.0(5) . . . . ?
N12 C142 C152 N22 -0.1(9) . . . . ?
C132 C142 C152 N22 176.5(6) . . . . ?
N12 C142 C152 C72 -178.2(5) . . . . ?
C132 C142 C152 C72 -1.6(7) . . . . ?
N32 C72 C152 N22 1.7(10) . . . . ?
C82 C72 C152 N22 -176.9(6) . . . . ?
N32 C72 C152 C142 179.8(6) . . . . ?
C82 C72 C152 C142 1.2(7) . . . . ?
N11 Ni2 O13 N13 -147.8(3) . . . . ?
N12 Ni2 O13 N13 34.5(4) . . . . ?
N21 Ni2 O13 N13 156.7(6) . . . . ?
O17 Ni2 O13 N13 122.0(4) . . . . ?
N22 Ni2 O13 N13 -46.7(4) . . . . ?
N11 Ni2 O13 Ni1 91.6(2) . . . . ?
N12 Ni2 O13 Ni1 -86.1(2) . . . . ?
N21 Ni2 O13 Ni1 36.1(8) . . . . ?
O17 Ni2 O13 Ni1 1.4(2) . . . . ?
N22 Ni2 O13 Ni1 -167.3(2) . . . . ?
N11 Ni2 O13 Ni3 -9.0(2) . . . . ?
N12 Ni2 O13 Ni3 173.3(2) . . . . ?
N21 Ni2 O13 Ni3 -64.4(7) . . . . ?
O17 Ni2 O13 Ni3 -99.1(2) . . . . ?
N22 Ni2 O13 Ni3 92.2(2) . . . . ?
O29 Ni1 O13 N13 52.2(3) . . . . ?
O1 Ni1 O13 N13 147.1(3) . . . . ?
O110 Ni1 O13 N13 -38.3(3) . . . . ?
O17 Ni1 O13 N13 -118.3(3) . . . . ?
O29 Ni1 O13 Ni2 169.1(2) . . . . ?
O1 Ni1 O13 Ni2 -96.0(2) . . . . ?
O110 Ni1 O13 Ni2 78.6(2) . . . . ?
O17 Ni1 O13 Ni2 -1.4(2) . . . . ?
O29 Ni1 O13 Ni3 -75.90(19) . . . . ?
O1 Ni1 O13 Ni3 18.95(16) . . . . ?
O110 Ni1 O13 Ni3 -166.40(16) . . . . ?
O17 Ni1 O13 Ni3 113.55(19) . . . . ?
O15 Ni3 O13 N13 -57.7(8) . . . . ?
O19 Ni3 O13 N13 -44.5(4) . . . . ?
O11 Ni3 O13 N13 136.9(4) . . . . ?
O1 Ni3 O13 N13 -138.2(4) . . . . ?
N23 Ni3 O13 N13 43.2(4) . . . . ?
O15 Ni3 O13 Ni2 171.3(6) . . . . ?
O19 Ni3 O13 Ni2 -175.5(2) . . . . ?
O11 Ni3 O13 Ni2 5.9(2) . . . . ?
O1 Ni3 O13 Ni2 90.7(2) . . . . ?
N23 Ni3 O13 Ni2 -87.8(2) . . . . ?
O15 Ni3 O13 Ni1 61.9(7) . . . . ?
O19 Ni3 O13 Ni1 75.09(18) . . . . ?
O11 Ni3 O13 Ni1 -103.49(17) . . . . ?
O1 Ni3 O13 Ni1 -18.67(16) . . . . ?
N23 Ni3 O13 Ni1 162.79(19) . . . . ?
Ni2 O13 N13 C143 99.0(5) . . . . ?
Ni1 O13 N13 C143 -144.3(4) . . . . ?
Ni3 O13 N13 C143 -34.5(6) . . . . ?
O15 Ni3 N23 C153 140.1(4) . . . . ?
O19 Ni3 N23 C153 59.0(4) . . . . ?
O11 Ni3 N23 C153 -120.5(4) . . . . ?
O13 Ni3 N23 C153 -25.8(4) . . . . ?
O15 Ni3 N23 C13 -38.3(5) . . . . ?
O19 Ni3 N23 C13 -119.5(5) . . . . ?
O11 Ni3 N23 C13 61.0(5) . . . . ?
O13 Ni3 N23 C13 155.7(5) . . . . ?
C153 N23 C13 C23 173.9(5) . . . . ?
Ni3 N23 C13 C23 -7.7(8) . . . . ?
C153 N23 C13 C63 -2.1(8) . . . . ?
Ni3 N23 C13 C63 176.4(4) . . . . ?
N23 C13 C23 C33 -177.0(5) . . . . ?
C63 C13 C23 C33 -1.0(9) . . . . ?
C13 C23 C33 C43 0.8(9) . . . . ?
C23 C33 C43 C53 -0.7(10) . . . . ?
C33 C43 C53 C63 0.8(10) . . . . ?
C73 N33 C63 C53 -175.9(5) . . . . ?
C73 N33 C63 C13 1.7(8) . . . . ?
C43 C53 C63 N33 176.8(6) . . . . ?
C43 C53 C63 C13 -1.0(9) . . . . ?
N23 C13 C63 N33 -0.7(9) . . . . ?
C23 C13 C63 N33 -176.6(5) . . . . ?
N23 C13 C63 C53 177.0(5) . . . . ?
C23 C13 C63 C53 1.1(8) . . . . ?
C63 N33 C73 C153 0.0(8) . . . . ?
C63 N33 C73 C83 177.3(6) . . . . ?
N33 C73 C83 C93 -0.9(11) . . . . ?
C153 C73 C83 C93 176.7(6) . . . . ?
N33 C73 C83 C133 -179.7(6) . . . . ?
C153 C73 C83 C133 -2.1(7) . . . . ?
C133 C83 C93 C103 -0.8(9) . . . . ?
C73 C83 C93 C103 -179.5(6) . . . . ?
C83 C93 C103 C113 2.1(10) . . . . ?
C93 C103 C113 C123 -1.4(10) . . . . ?
C103 C113 C123 C133 -0.7(10) . . . . ?
C113 C123 C133 C83 2.0(10) . . . . ?
C113 C123 C133 C143 173.5(6) . . . . ?
C93 C83 C133 C123 -1.2(10) . . . . ?
C73 C83 C133 C123 177.8(6) . . . . ?
C93 C83 C133 C143 -174.3(6) . . . . ?
C73 C83 C133 C143 4.6(7) . . . . ?
O13 N13 C143 C153 -1.1(9) . . . . ?
O13 N13 C143 C133 -166.1(5) . . . . ?
C123 C133 C143 N13 -9.3(10) . . . . ?
C83 C133 C143 N13 163.1(5) . . . . ?
C123 C133 C143 C153 -177.9(6) . . . . ?
C83 C133 C143 C153 -5.5(7) . . . . ?
C13 N23 C153 C73 3.8(8) . . . . ?
Ni3 N23 C153 C73 -174.9(4) . . . . ?
C13 N23 C153 C143 -175.5(5) . . . . ?
Ni3 N23 C153 C143 5.9(8) . . . . ?
N33 C73 C153 N23 -3.0(9) . . . . ?
C83 C73 C153 N23 179.2(6) . . . . ?
N33 C73 C153 C143 176.4(5) . . . . ?
C83 C73 C153 C143 -1.4(6) . . . . ?
N13 C143 C153 N23 17.2(11) . . . . ?
C133 C143 C153 N23 -176.5(6) . . . . ?
N13 C143 C153 C73 -162.2(6) . . . . ?
C133 C143 C153 C73 4.1(6) . . . . ?
O16 Ni5 O14 N14 13.9(4) . . . . ?
N10 Ni5 O14 N14 -163.1(4) . . . . ?
N26 Ni5 O14 N14 100.7(4) . . . . ?
O10 Ni5 O14 N14 -83.5(4) . . . . ?
Ni5 O14 N14 C144 -175.0(5) . . . . ?
Ni5 O14 N14 Ni4 -0.4(6) . . . . ?
N15 Ni4 N14 C144 12.5(14) . . . . ?
O1 Ni4 N14 C144 -108.9(5) . . . . ?
O16 Ni4 N14 C144 161.9(5) . . . . ?
N24 Ni4 N14 C144 -8.0(4) . . . . ?
N25 Ni4 N14 C144 81.9(5) . . . . ?
N15 Ni4 N14 O14 -162.3(10) . . . . ?
O1 Ni4 N14 O14 76.2(5) . . . . ?
O16 Ni4 N14 O14 -13.0(5) . . . . ?
N24 Ni4 N14 O14 177.1(5) . . . . ?
N25 Ni4 N14 O14 -93.0(5) . . . . ?
N15 Ni4 N24 C154 -167.0(4) . . . . ?
O1 Ni4 N24 C154 104.2(4) . . . . ?
O16 Ni4 N24 C154 -24.0(7) . . . . ?
N14 Ni4 N24 C154 9.3(4) . . . . ?
N25 Ni4 N24 C154 -86.7(4) . . . . ?
N15 Ni4 N24 C14 -0.7(6) . . . . ?
O1 Ni4 N24 C14 -89.5(6) . . . . ?
O16 Ni4 N24 C14 142.3(6) . . . . ?
N14 Ni4 N24 C14 175.6(7) . . . . ?
N25 Ni4 N24 C14 79.6(6) . . . . ?
C154 N24 C14 C24 -177.1(5) . . . . ?
Ni4 N24 C14 C24 17.6(10) . . . . ?
C154 N24 C14 C64 1.9(8) . . . . ?
Ni4 N24 C14 C64 -163.4(5) . . . . ?
N24 C14 C24 C34 179.6(6) . . . . ?
C64 C14 C24 C34 0.6(9) . . . . ?
C14 C24 C34 C44 -0.8(9) . . . . ?
C24 C34 C44 C54 0.4(9) . . . . ?
C34 C44 C54 C64 0.1(9) . . . . ?
C74 N34 C64 C54 176.3(6) . . . . ?
C74 N34 C64 C14 -0.8(9) . . . . ?
C44 C54 C64 N34 -177.5(6) . . . . ?
C44 C54 C64 C14 -0.2(9) . . . . ?
N24 C14 C64 N34 -2.0(9) . . . . ?
C24 C14 C64 N34 177.0(5) . . . . ?
N24 C14 C64 C54 -179.1(5) . . . . ?
C24 C14 C64 C54 -0.1(9) . . . . ?
C64 N34 C74 C154 3.4(9) . . . . ?
C64 N34 C74 C84 -179.1(6) . . . . ?
N34 C74 C84 C94 4.3(12) . . . . ?
C154 C74 C84 C94 -177.9(7) . . . . ?
N34 C74 C84 C134 -179.2(7) . . . . ?
C154 C74 C84 C134 -1.4(7) . . . . ?
C134 C84 C94 C104 -0.9(10) . . . . ?
C74 C84 C94 C104 175.3(6) . . . . ?
C84 C94 C104 C114 0.1(10) . . . . ?
C94 C104 C114 C124 0.5(11) . . . . ?
C104 C114 C124 C134 -0.3(10) . . . . ?
C114 C124 C134 C84 -0.5(9) . . . . ?
C114 C124 C134 C144 -177.5(7) . . . . ?
C94 C84 C134 C124 1.1(10) . . . . ?
C74 C84 C134 C124 -175.7(6) . . . . ?
C94 C84 C134 C144 178.9(6) . . . . ?
C74 C84 C134 C144 2.1(7) . . . . ?
O14 N14 C144 C154 -179.6(5) . . . . ?
Ni4 N14 C144 C154 5.2(7) . . . . ?
O14 N14 C144 C134 3.0(11) . . . . ?
Ni4 N14 C144 C134 -172.2(6) . . . . ?
C124 C134 C144 N14 -7.1(13) . . . . ?
C84 C134 C144 N14 175.6(7) . . . . ?
C124 C134 C144 C154 175.4(7) . . . . ?
C84 C134 C144 C154 -2.0(7) . . . . ?
C14 N24 C154 C144 178.6(6) . . . . ?
Ni4 N24 C154 C144 -10.8(7) . . . . ?
C14 N24 C154 C74 0.7(9) . . . . ?
Ni4 N24 C154 C74 171.3(5) . . . . ?
N14 C144 C154 N24 5.0(10) . . . . ?
C134 C144 C154 N24 -177.0(6) . . . . ?
N14 C144 C154 C74 -176.8(6) . . . . ?
C134 C144 C154 C74 1.2(7) . . . . ?
N34 C74 C154 N24 -3.7(10) . . . . ?
C84 C74 C154 N24 178.3(6) . . . . ?
N34 C74 C154 C144 178.1(6) . . . . ?
C84 C74 C154 C144 0.1(7) . . . . ?
O19 Ni3 O15 N15 -74.0(4) . . . . ?
O11 Ni3 O15 N15 104.5(4) . . . . ?
O1 Ni3 O15 N15 18.4(4) . . . . ?
N23 Ni3 O15 N15 -160.9(4) . . . . ?
O13 Ni3 O15 N15 -60.7(8) . . . . ?
Ni3 O15 N15 C145 148.4(5) . . . . ?
Ni3 O15 N15 Ni4 -29.2(6) . . . . ?
O1 Ni4 N15 C145 -155.4(5) . . . . ?
O16 Ni4 N15 C145 -66.1(5) . . . . ?
N14 Ni4 N15 C145 82.4(12) . . . . ?
N24 Ni4 N15 C145 102.6(5) . . . . ?
N25 Ni4 N15 C145 11.7(5) . . . . ?
O1 Ni4 N15 O15 22.2(5) . . . . ?
O16 Ni4 N15 O15 111.6(5) . . . . ?
N14 Ni4 N15 O15 -99.9(12) . . . . ?
N24 Ni4 N15 O15 -79.8(5) . . . . ?
N25 Ni4 N15 O15 -170.6(6) . . . . ?
N15 Ni4 N25 C155 -15.8(5) . . . . ?
O1 Ni4 N25 C155 33.8(9) . . . . ?
O16 Ni4 N25 C155 89.7(5) . . . . ?
N14 Ni4 N25 C155 174.3(5) . . . . ?
N24 Ni4 N25 C155 -107.0(5) . . . . ?
N15 Ni4 N25 C15 -162.7(8) . . . . ?
O1 Ni4 N25 C15 -113.1(8) . . . . ?
O16 Ni4 N25 C15 -57.3(7) . . . . ?
N14 Ni4 N25 C15 27.4(8) . . . . ?
N24 Ni4 N25 C15 106.1(7) . . . . ?
C155 N25 C15 C25 -179.8(7) . . . . ?
Ni4 N25 C15 C25 -35.6(11) . . . . ?
C155 N25 C15 C65 -2.0(10) . . . . ?
Ni4 N25 C15 C65 142.2(6) . . . . ?
N25 C15 C25 C35 177.2(7) . . . . ?
C65 C15 C25 C35 -0.7(11) . . . . ?
C15 C25 C35 C45 -0.3(11) . . . . ?
C25 C35 C45 C55 1.0(12) . . . . ?
C35 C45 C55 C65 -0.7(12) . . . . ?
C75 N35 C65 C55 179.5(7) . . . . ?
C75 N35 C65 C15 1.2(11) . . . . ?
C45 C55 C65 N35 -178.6(7) . . . . ?
C45 C55 C65 C15 -0.2(11) . . . . ?
N25 C15 C65 N35 1.3(11) . . . . ?
C25 C15 C65 N35 179.2(7) . . . . ?
N25 C15 C65 C55 -176.9(7) . . . . ?
C25 C15 C65 C55 0.9(11) . . . . ?
C65 N35 C75 C155 -2.9(11) . . . . ?
C65 N35 C75 C85 -176.3(7) . . . . ?
N35 C75 C85 C95 0.3(14) . . . . ?
C155 C75 C85 C95 -174.0(8) . . . . ?
N35 C75 C85 C135 177.8(7) . . . . ?
C155 C75 C85 C135 3.5(8) . . . . ?
C135 C85 C95 C105 1.7(12) . . . . ?
C75 C85 C95 C105 178.9(7) . . . . ?
C85 C95 C105 C115 -1.6(12) . . . . ?
C95 C105 C115 C125 0.5(12) . . . . ?
C105 C115 C125 C135 0.6(11) . . . . ?
C115 C125 C135 C85 -0.5(11) . . . . ?
C115 C125 C135 C145 -172.0(7) . . . . ?
C95 C85 C135 C125 -0.7(12) . . . . ?
C75 C85 C135 C125 -178.4(7) . . . . ?
C95 C85 C135 C145 172.5(7) . . . . ?
C75 C85 C135 C145 -5.3(8) . . . . ?
O15 N15 C145 C155 176.7(6) . . . . ?
Ni4 N15 C145 C155 -5.4(8) . . . . ?
O15 N15 C145 C135 -20.2(12) . . . . ?
Ni4 N15 C145 C135 157.7(7) . . . . ?
C125 C135 C145 N15 13.1(15) . . . . ?
C85 C135 C145 N15 -159.2(8) . . . . ?
C125 C135 C145 C155 177.5(8) . . . . ?
C85 C135 C145 C155 5.1(8) . . . . ?
C15 N25 C155 C75 0.3(11) . . . . ?
Ni4 N25 C155 C75 -157.1(7) . . . . ?
C15 N25 C155 C145 177.3(7) . . . . ?
Ni4 N25 C155 C145 19.8(8) . . . . ?
N35 C75 C155 N25 2.4(12) . . . . ?
C85 C75 C155 N25 177.1(7) . . . . ?
N35 C75 C155 C145 -175.0(7) . . . . ?
C85 C75 C155 C145 -0.3(8) . . . . ?
N15 C145 C155 N25 -12.6(11) . . . . ?
C135 C145 C155 N25 179.8(7) . . . . ?
N15 C145 C155 C75 164.8(6) . . . . ?
C135 C145 C155 C75 -2.8(8) . . . . ?
O14 Ni5 O16 N16 140.8(4) . . . . ?
N26 Ni5 O16 N16 51.4(4) . . . . ?
O10 Ni5 O16 N16 -130.1(4) . . . . ?
O18 Ni5 O16 N16 -41.9(4) . . . . ?
O14 Ni5 O16 Ni4 -22.2(2) . . . . ?
N26 Ni5 O16 Ni4 -111.5(3) . . . . ?
O10 Ni5 O16 Ni4 66.9(2) . . . . ?
O18 Ni5 O16 Ni4 155.1(2) . . . . ?
N15 Ni4 O16 N16 31.9(5) . . . . ?
O1 Ni4 O16 N16 120.4(4) . . . . ?
N14 Ni4 O16 N16 -142.5(4) . . . . ?
N24 Ni4 O16 N16 -109.8(6) . . . . ?
N25 Ni4 O16 N16 -45.6(4) . . . . ?
N15 Ni4 O16 Ni5 -164.8(2) . . . . ?
O1 Ni4 O16 Ni5 -76.4(2) . . . . ?
N14 Ni4 O16 Ni5 20.8(2) . . . . ?
N24 Ni4 O16 Ni5 53.4(6) . . . . ?
N25 Ni4 O16 Ni5 117.6(2) . . . . ?
Ni5 O16 N16 C146 -32.4(8) . . . . ?
Ni4 O16 N16 C146 129.5(6) . . . . ?
O14 Ni5 N26 C156 -135.6(5) . . . . ?
O16 Ni5 N26 C156 -43.5(5) . . . . ?
N10 Ni5 N26 C156 135.8(5) . . . . ?
O18 Ni5 N26 C156 43.9(5) . . . . ?
O14 Ni5 N26 C16 65.0(6) . . . . ?
O16 Ni5 N26 C16 157.1(6) . . . . ?
N10 Ni5 N26 C16 -23.6(6) . . . . ?
O18 Ni5 N26 C16 -115.5(6) . . . . ?
C156 N26 C16 C26 167.6(6) . . . . ?
Ni5 N26 C16 C26 -33.4(10) . . . . ?
C156 N26 C16 C66 -9.0(10) . . . . ?
Ni5 N26 C16 C66 149.9(6) . . . . ?
N26 C16 C26 C36 -178.8(7) . . . . ?
C66 C16 C26 C36 -2.1(11) . . . . ?
C16 C26 C36 C46 1.1(11) . . . . ?
C26 C36 C46 C56 -1.1(12) . . . . ?
C36 C46 C56 C66 2.1(12) . . . . ?
C76 N36 C66 C56 -172.4(7) . . . . ?
C76 N36 C66 C16 6.2(11) . . . . ?
C46 C56 C66 N36 175.6(7) . . . . ?
C46 C56 C66 C16 -3.2(12) . . . . ?
N26 C16 C66 N36 1.0(11) . . . . ?
C26 C16 C66 N36 -175.6(7) . . . . ?
N26 C16 C66 C56 179.7(7) . . . . ?
C26 C16 C66 C56 3.1(11) . . . . ?
C66 N36 C76 C156 -5.6(11) . . . . ?
C66 N36 C76 C86 175.7(7) . . . . ?
N36 C76 C86 C96 3.4(14) . . . . ?
C156 C76 C86 C96 -175.4(8) . . . . ?
N36 C76 C86 C136 -177.1(8) . . . . ?
C156 C76 C86 C136 4.0(8) . . . . ?
C136 C86 C96 C106 1.1(12) . . . . ?
C76 C86 C96 C106 -179.5(8) . . . . ?
C86 C96 C106 C116 0.6(12) . . . . ?
C96 C106 C116 C126 -0.1(12) . . . . ?
C106 C116 C126 C136 -2.1(12) . . . . ?
C116 C126 C136 C86 3.8(11) . . . . ?
C116 C126 C136 C146 -176.9(8) . . . . ?
C96 C86 C136 C126 -3.4(11) . . . . ?
C76 C86 C136 C126 177.1(7) . . . . ?
C96 C86 C136 C146 177.2(7) . . . . ?
C76 C86 C136 C146 -2.3(9) . . . . ?
O16 N16 C146 C156 -6.6(12) . . . . ?
O16 N16 C146 C136 179.5(6) . . . . ?
C126 C136 C146 N16 -4.4(14) . . . . ?
C86 C136 C146 N16 175.0(8) . . . . ?
C126 C136 C146 C156 -179.6(8) . . . . ?
C86 C136 C146 C156 -0.2(8) . . . . ?
C16 N26 C156 C76 9.8(10) . . . . ?
Ni5 N26 C156 C76 -153.3(6) . . . . ?
C16 N26 C156 C146 -169.7(7) . . . . ?
Ni5 N26 C156 C146 27.2(9) . . . . ?
N36 C76 C156 N26 -2.7(12) . . . . ?
C86 C76 C156 N26 176.3(7) . . . . ?
N36 C76 C156 C146 176.9(7) . . . . ?
C86 C76 C156 C146 -4.1(8) . . . . ?
N16 C146 C156 N26 7.5(14) . . . . ?
C136 C146 C156 N26 -177.7(7) . . . . ?
N16 C146 C156 C76 -172.1(8) . . . . ?
C136 C146 C156 C76 2.8(8) . . . . ?
O12 Ni7 O17 N17 143.6(4) . . . . ?
O110 Ni7 O17 N17 -125.4(4) . . . . ?
N110 Ni7 O17 N17 -102.6(8) . . . . ?
O20 Ni7 O17 N17 -41.8(4) . . . . ?
N27 Ni7 O17 N17 48.7(4) . . . . ?
O12 Ni7 O17 Ni1 -103.82(17) . . . . ?
O110 Ni7 O17 Ni1 -12.83(16) . . . . ?
N110 Ni7 O17 Ni1 10.0(8) . . . . ?
O20 Ni7 O17 Ni1 70.71(17) . . . . ?
N27 Ni7 O17 Ni1 161.28(19) . . . . ?
O12 Ni7 O17 Ni2 -1.9(2) . . . . ?
O110 Ni7 O17 Ni2 89.09(19) . . . . ?
N110 Ni7 O17 Ni2 111.9(7) . . . . ?
O20 Ni7 O17 Ni2 172.63(19) . . . . ?
N27 Ni7 O17 Ni2 -96.8(2) . . . . ?
O29 Ni1 O17 N17 -166.1(6) . . . . ?
O1 Ni1 O17 N17 -40.8(3) . . . . ?
O110 Ni1 O17 N17 138.3(3) . . . . ?
O13 Ni1 O17 N17 -124.0(3) . . . . ?
O10 Ni1 O17 N17 52.8(3) . . . . ?
O29 Ni1 O17 Ni7 68.4(7) . . . . ?
O1 Ni1 O17 Ni7 -166.29(16) . . . . ?
O110 Ni1 O17 Ni7 12.89(16) . . . . ?
O13 Ni1 O17 Ni7 110.5(2) . . . . ?
O10 Ni1 O17 Ni7 -72.63(19) . . . . ?
O29 Ni1 O17 Ni2 -40.8(8) . . . . ?
O1 Ni1 O17 Ni2 84.47(18) . . . . ?
O110 Ni1 O17 Ni2 -96.35(19) . . . . ?
O13 Ni1 O17 Ni2 1.30(18) . . . . ?
O10 Ni1 O17 Ni2 178.13(19) . . . . ?
N11 Ni2 O17 N17 26.3(4) . . . . ?
O13 Ni2 O17 N17 114.3(4) . . . . ?
N12 Ni2 O17 N17 -149.9(4) . . . . ?
N21 Ni2 O17 N17 -56.5(4) . . . . ?
N22 Ni2 O17 N17 173.1(7) . . . . ?
N11 Ni2 O17 Ni7 172.8(2) . . . . ?
O13 Ni2 O17 Ni7 -99.1(2) . . . . ?
N12 Ni2 O17 Ni7 -3.4(2) . . . . ?
N21 Ni2 O17 Ni7 90.0(2) . . . . ?
N22 Ni2 O17 Ni7 -40.3(8) . . . . ?
N11 Ni2 O17 Ni1 -89.3(2) . . . . ?
O13 Ni2 O17 Ni1 -1.30(18) . . . . ?
N12 Ni2 O17 Ni1 94.5(2) . . . . ?
N21 Ni2 O17 Ni1 -172.2(2) . . . . ?
N22 Ni2 O17 Ni1 57.5(8) . . . . ?
Ni7 O17 N17 C147 -33.0(6) . . . . ?
Ni1 O17 N17 C147 -139.1(5) . . . . ?
Ni2 O17 N17 C147 108.7(5) . . . . ?
O12 Ni7 N27 C157 -136.4(4) . . . . ?
O110 Ni7 N27 C157 -4.8(13) . . . . ?
O17 Ni7 N27 C157 -38.2(4) . . . . ?
N110 Ni7 N27 C157 134.5(4) . . . . ?
O20 Ni7 N27 C157 47.7(4) . . . . ?
O12 Ni7 N27 C17 60.0(5) . . . . ?
O110 Ni7 N27 C17 -168.4(8) . . . . ?
O17 Ni7 N27 C17 158.2(5) . . . . ?
N110 Ni7 N27 C17 -29.1(5) . . . . ?
O20 Ni7 N27 C17 -116.0(5) . . . . ?
C157 N27 C17 C27 178.1(6) . . . . ?
Ni7 N27 C17 C27 -18.6(9) . . . . ?
C157 N27 C17 C67 -2.3(9) . . . . ?
Ni7 N27 C17 C67 161.0(5) . . . . ?
N27 C17 C27 C37 178.6(6) . . . . ?
C67 C17 C27 C37 -0.9(10) . . . . ?
C17 C27 C37 C47 1.7(10) . . . . ?
C27 C37 C47 C57 -1.0(10) . . . . ?
C37 C47 C57 C67 -0.5(10) . . . . ?
C77 N37 C67 C57 -178.9(6) . . . . ?
C77 N37 C67 C17 3.0(9) . . . . ?
C47 C57 C67 N37 -177.0(6) . . . . ?
C47 C57 C67 C17 1.2(9) . . . . ?
C27 C17 C67 N37 177.6(6) . . . . ?
N27 C17 C67 N37 -2.0(9) . . . . ?
C27 C17 C67 C57 -0.5(9) . . . . ?
N27 C17 C67 C57 179.9(6) . . . . ?
C67 N37 C77 C157 0.1(9) . . . . ?
C67 N37 C77 C87 -178.6(6) . . . . ?
N37 C77 C87 C97 3.7(12) . . . . ?
C157 C77 C87 C97 -175.2(7) . . . . ?
N37 C77 C87 C137 -176.9(6) . . . . ?
C157 C77 C87 C137 4.3(8) . . . . ?
C137 C87 C97 C107 -0.1(11) . . . . ?
C77 C87 C97 C107 179.3(7) . . . . ?
C87 C97 C107 C117 1.3(12) . . . . ?
C97 C107 C117 C127 -2.1(12) . . . . ?
C107 C117 C127 C137 1.5(11) . . . . ?
C117 C127 C137 C87 -0.3(11) . . . . ?
C117 C127 C137 C147 -179.8(7) . . . . ?
C97 C87 C137 C127 -0.4(11) . . . . ?
C77 C87 C137 C127 -179.9(6) . . . . ?
C97 C87 C137 C147 179.2(6) . . . . ?
C77 C87 C137 C147 -0.3(8) . . . . ?
O17 N17 C147 C157 -4.4(10) . . . . ?
O17 N17 C147 C137 -178.4(5) . . . . ?
C127 C137 C147 N17 -8.9(11) . . . . ?
C87 C137 C147 N17 171.6(6) . . . . ?
C127 C137 C147 C157 175.9(7) . . . . ?
C87 C137 C147 C157 -3.6(7) . . . . ?
C17 N27 C157 C77 5.4(9) . . . . ?
Ni7 N27 C157 C77 -160.2(5) . . . . ?
C17 N27 C157 C147 -173.7(6) . . . . ?
Ni7 N27 C157 C147 20.7(9) . . . . ?
N37 C77 C157 N27 -4.6(10) . . . . ?
C87 C77 C157 N27 174.3(6) . . . . ?
N37 C77 C157 C147 174.7(6) . . . . ?
C87 C77 C157 C147 -6.4(7) . . . . ?
N17 C147 C157 N27 10.6(12) . . . . ?
C137 C147 C157 N27 -174.6(6) . . . . ?
N17 C147 C157 C77 -168.5(7) . . . . ?
C137 C147 C157 C77 6.2(7) . . . . ?
N1A Ni6 O18 C18 51.4(17) . . . . ?
N18 Ni6 O18 C18 1.5(4) . . . . ?
O210 Ni6 O18 C18 87.8(4) . . . . ?
O29 Ni6 O18 C18 -175.1(4) . . . . ?
N19 Ni6 O18 C18 -95.7(5) . . . . ?
N1A Ni6 O18 Ni5 -115.0(16) . . . . ?
N18 Ni6 O18 Ni5 -164.9(3) . . . . ?
O210 Ni6 O18 Ni5 -78.7(3) . . . . ?
O29 Ni6 O18 Ni5 18.4(3) . . . . ?
N19 Ni6 O18 Ni5 97.8(3) . . . . ?
O16 Ni5 O18 C18 133.1(5) . . . . ?
N10 Ni5 O18 C18 -49.9(5) . . . . ?
N26 Ni5 O18 C18 46.4(5) . . . . ?
O10 Ni5 O18 C18 -129.4(5) . . . . ?
O16 Ni5 O18 Ni6 -60.9(3) . . . . ?
N10 Ni5 O18 Ni6 116.2(3) . . . . ?
N26 Ni5 O18 Ni6 -147.6(3) . . . . ?
O10 Ni5 O18 Ni6 36.7(3) . . . . ?
N1A Ni6 N18 C28 174.0(5) . . . . ?
O210 Ni6 N18 C28 -105.0(4) . . . . ?
N19 Ni6 N18 C28 82.4(5) . . . . ?
O18 Ni6 N18 C28 -15.9(4) . . . . ?
Ni6 O18 C18 O28 -169.8(6) . . . . ?
Ni5 O18 C18 O28 -2.1(9) . . . . ?
Ni6 O18 C18 C28 13.0(7) . . . . ?
Ni5 O18 C18 C28 -179.4(4) . . . . ?
Ni6 N18 C28 C48 146.8(5) . . . . ?
Ni6 N18 C28 C38 -90.6(6) . . . . ?
Ni6 N18 C28 C18 25.2(6) . . . . ?
O28 C18 C28 N18 157.2(6) . . . . ?
O18 C18 C28 N18 -25.3(8) . . . . ?
O28 C18 C28 C48 34.5(9) . . . . ?
O18 C18 C28 C48 -148.0(6) . . . . ?
O28 C18 C28 C38 -86.1(7) . . . . ?
O18 C18 C28 C38 91.4(7) . . . . ?
O15 Ni3 O19 C19 127.3(6) . . . . ?
O1 Ni3 O19 C19 33.0(6) . . . . ?
N23 Ni3 O19 C19 -138.2(6) . . . . ?
O13 Ni3 O19 C19 -49.4(6) . . . . ?
O1 Ni1 O29 C19 -47.1(5) . . . . ?
O110 Ni1 O29 C19 132.7(5) . . . . ?
O13 Ni1 O29 C19 37.2(5) . . . . ?
O10 Ni1 O29 C19 -140.9(5) . . . . ?
O17 Ni1 O29 C19 78.0(9) . . . . ?
O1 Ni1 O29 Ni6 139.2(2) . . . . ?
O110 Ni1 O29 Ni6 -41.1(2) . . . . ?
O13 Ni1 O29 Ni6 -136.6(2) . . . . ?
O10 Ni1 O29 Ni6 45.3(3) . . . . ?
O17 Ni1 O29 Ni6 -95.7(7) . . . . ?
N1A Ni6 O29 C19 -75.5(5) . . . . ?
O210 Ni6 O29 C19 -156.8(5) . . . . ?
N19 Ni6 O29 C19 15.5(5) . . . . ?
O18 Ni6 O29 C19 113.9(5) . . . . ?
N1A Ni6 O29 Ni1 98.7(4) . . . . ?
O210 Ni6 O29 Ni1 17.3(3) . . . . ?
N19 Ni6 O29 Ni1 -170.3(3) . . . . ?
O18 Ni6 O29 Ni1 -71.9(3) . . . . ?
N1A Ni6 N19 C29 65.2(6) . . . . ?
N18 Ni6 N19 C29 156.2(5) . . . . ?
O29 Ni6 N19 C29 -27.0(5) . . . . ?
O18 Ni6 N19 C29 -121.8(5) . . . . ?
Ni3 O19 C19 O29 4.3(11) . . . . ?
Ni3 O19 C19 C29 -177.5(4) . . . . ?
Ni1 O29 C19 O19 3.3(10) . . . . ?
Ni6 O29 C19 O19 177.4(6) . . . . ?
Ni1 O29 C19 C29 -174.8(4) . . . . ?
Ni6 O29 C19 C29 -0.8(8) . . . . ?
Ni6 N19 C29 C49 -85.0(6) . . . . ?
Ni6 N19 C29 C39 152.8(5) . . . . ?
Ni6 N19 C29 C19 32.3(7) . . . . ?
O19 C19 C29 N19 160.7(6) . . . . ?
O29 C19 C29 N19 -21.0(8) . . . . ?
O19 C19 C29 C49 -78.4(8) . . . . ?
O29 C19 C29 C49 99.9(7) . . . . ?
O19 C19 C29 C39 39.2(8) . . . . ?
O29 C19 C29 C39 -142.5(6) . . . . ?
O12 Ni7 O110 C110 -110.6(5) . . . . ?
O17 Ni7 O110 C110 151.2(5) . . . . ?
N110 Ni7 O110 C110 -23.1(5) . . . . ?
O20 Ni7 O110 C110 64.6(5) . . . . ?
N27 Ni7 O110 C110 117.5(10) . . . . ?
O12 Ni7 O110 Ni1 111.7(2) . . . . ?
O17 Ni7 O110 Ni1 13.52(17) . . . . ?
N110 Ni7 O110 Ni1 -160.8(2) . . . . ?
O20 Ni7 O110 Ni1 -73.08(18) . . . . ?
N27 Ni7 O110 Ni1 -20.1(11) . . . . ?
O29 Ni1 O110 C110 54.7(5) . . . . ?
O13 Ni1 O110 C110 147.1(5) . . . . ?
O10 Ni1 O110 C110 -40.8(5) . . . . ?
O17 Ni1 O110 C110 -137.0(5) . . . . ?
O29 Ni1 O110 Ni7 178.61(17) . . . . ?
O13 Ni1 O110 Ni7 -88.99(18) . . . . ?
O10 Ni1 O110 Ni7 83.15(18) . . . . ?
O17 Ni1 O110 Ni7 -13.03(16) . . . . ?
N1A Ni6 O210 C110 -64.0(7) . . . . ?
N18 Ni6 O210 C110 -155.4(7) . . . . ?
O29 Ni6 O210 C110 27.3(7) . . . . ?
O18 Ni6 O210 C110 123.7(6) . . . . ?
O12 Ni7 N110 C210 92.8(4) . . . . ?
O110 Ni7 N110 C210 0.6(4) . . . . ?
O17 Ni7 N110 C210 -22.3(10) . . . . ?
O20 Ni7 N110 C210 -82.9(4) . . . . ?
N27 Ni7 N110 C210 -172.4(4) . . . . ?
Ni6 O210 C110 O110 -29.0(11) . . . . ?
Ni6 O210 C110 C210 147.4(5) . . . . ?
Ni7 O110 C110 O210 -142.2(6) . . . . ?
Ni1 O110 C110 O210 -23.2(10) . . . . ?
Ni7 O110 C110 C210 41.3(7) . . . . ?
Ni1 O110 C110 C210 160.4(4) . . . . ?
Ni7 N110 C210 C310 141.8(5) . . . . ?
Ni7 N110 C210 C410 -95.8(6) . . . . ?
Ni7 N110 C210 C110 17.9(6) . . . . ?
O210 C110 C210 N110 142.6(6) . . . . ?
O110 C110 C210 N110 -40.7(8) . . . . ?
O210 C110 C210 C310 20.4(9) . . . . ?
O110 C110 C210 C310 -162.9(6) . . . . ?
O210 C110 C210 C410 -101.8(7) . . . . ?
O110 C110 C210 C410 74.9(7) . . . . ?
N18 Ni6 N1A O1W -9(3) . . . . ?
O210 Ni6 N1A O1W -95(3) . . . . ?
O29 Ni6 N1A O1W 168(3) . . . . ?
N19 Ni6 N1A O1W 89(3) . . . . ?
O18 Ni6 N1A O1W -58(4) . . . . ?
N18 Ni6 N1A C1A -6(3) . . . . ?
O210 Ni6 N1A C1A -92(3) . . . . ?
O29 Ni6 N1A C1A 171(3) . . . . ?
N19 Ni6 N1A C1A 93(3) . . . . ?
O18 Ni6 N1A C1A -55(4) . . . . ?

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
O1 H1 N17 0.86 2.37 2.987(6) 128.7 .
N10 H10A O28 0.92 2.29 2.952(7) 128.1 .
N18 H18A O92B 0.92 2.35 3.17(3) 148.3 .
N18 H18B O22B 0.92 2.38 3.253(11) 158.5 2_665
N18 H18B O62B 0.92 2.56 3.37(3) 146.2 2_665
N19 H19A N16 0.92 2.52 3.197(8) 131.1 .
N19 H19B O62B 0.92 2.01 2.91(3) 164.5 2_665
N19 H19B O12B 0.92 2.25 3.102(10) 153.7 2_665
N19 H19B Cl22 0.92 2.87 3.78(2) 170.0 2_665
N19 H19B Cl12 0.92 2.97 3.885(8) 179.0 2_665
N110 H11B O11A 0.92 2.33 3.25(3) 171.8 .
N110 H11B O51A 0.92 2.32 3.23(2) 171.2 .

_diffrn_measured_fraction_theta_max 0.872
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.106
# start Validation Reply Form
_vrf_CELLZ01_at639a              
;
PROBLEM: There is a discrepancy between the atom counts in the
RESPONSE: Due to disorder part of solvent water molecules without hydrogen atoms
;

data_global
# end Validation Reply Form


# Attachment '5.cif'


data_at585ca
#TrackingRef '5.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C135 H97 N27 Ni8 O17, 2(Cl O4), 0.75 (C H4 O), 4.2(H2 O)'
_chemical_formula_sum            'C135.75 H108.40 Cl2 N27 Ni8 O29.95'
_chemical_formula_weight         3137.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1
_symmetry_space_group_name_Hall  -p1

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

_cell_length_a                   17.608(5)
_cell_length_b                   18.430(5)
_cell_length_c                   21.084(6)
_cell_angle_alpha                81.07(3)
_cell_angle_beta                 82.32(3)
_cell_angle_gamma                83.47(3)
_cell_volume                     6668(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13022
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      28.06

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3219
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66472
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.1888
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         28.06
_reflns_number_total             31375
_reflns_number_gt                12604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,2008'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,2008'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0200P)²] where P=(Fo²+2Fc²)/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         31375
_refine_ls_number_parameters     1927
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.005
_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 0.22823(4) 0.29957(3) 0.20392(3) 0.02685(17) Uani 1 1 d . A .
Ni2 Ni 0.29930(3) 0.42496(3) 0.23928(3) 0.02919(17) Uani 1 1 d . A .
Ni3 Ni 0.24004(4) 0.33044(4) 0.05323(3) 0.03203(18) Uani 1 1 d . . .
Ni4 Ni 0.15630(4) 0.17828(3) 0.14846(3) 0.03083(17) Uani 1 1 d . . .
Ni5 Ni 0.22766(3) 0.31306(3) 0.34921(3) 0.02520(16) Uani 1 1 d . A .
Ni6 Ni 0.14891(3) 0.18616(3) 0.33327(3) 0.02702(16) Uani 1 1 d . A .
Ni7 Ni 0.20908(4) 0.28450(4) 0.49875(3) 0.02798(17) Uani 1 1 d . . .
Ni8 Ni 0.29682(4) 0.43597(3) 0.40297(3) 0.02740(17) Uani 1 1 d . A .
O11 O 0.24532(16) 0.20142(16) 0.38170(14) 0.0260(8) Uani 1 1 d . . .
N11 N 0.2331(2) 0.1857(2) 0.44935(18) 0.0278(10) Uani 1 1 d . . .
N21 N 0.1983(2) 0.1102(2) 0.5835(2) 0.0385(11) Uani 1 1 d . . .
N31 N 0.3095(3) -0.0155(2) 0.6083(2) 0.0525(13) Uani 1 1 d . . .
C11 C 0.1956(3) 0.0656(3) 0.6434(3) 0.0417(14) Uani 1 1 d . . .
C21 C 0.1352(3) 0.0798(3) 0.6920(3) 0.0550(17) Uani 1 1 d . . .
H21 H 0.0972 0.1198 0.6834 0.066 Uiso 1 1 calc R . .
C31 C 0.1300(4) 0.0376(4) 0.7507(3) 0.071(2) Uani 1 1 d . . .
H31 H 0.0887 0.0472 0.7831 0.085 Uiso 1 1 calc R . .
C41 C 0.1875(5) -0.0208(4) 0.7624(3) 0.086(2) Uani 1 1 d . . .
H41 H 0.1855 -0.0496 0.8040 0.103 Uiso 1 1 calc R . .
C51 C 0.2456(4) -0.0376(4) 0.7163(3) 0.071(2) Uani 1 1 d . . .
H51 H 0.2824 -0.0785 0.7256 0.086 Uiso 1 1 calc R . .
C61 C 0.2516(4) 0.0051(3) 0.6551(3) 0.0524(16) Uani 1 1 d . . .
C71 C 0.3106(3) 0.0293(3) 0.5526(3) 0.0382(14) Uani 1 1 d . . .
C81 C 0.3611(3) 0.0227(3) 0.4925(3) 0.0398(14) Uani 1 1 d . . .
C91 C 0.4242(3) -0.0275(3) 0.4795(3) 0.0522(16) Uani 1 1 d . . .
H91 H 0.4388 -0.0666 0.5119 0.063 Uiso 1 1 calc R . .
C101 C 0.4655(3) -0.0197(3) 0.4186(3) 0.0572(18) Uani 1 1 d . . .
H101 H 0.5077 -0.0545 0.4081 0.069 Uiso 1 1 calc R . .
C111 C 0.4444(3) 0.0400(3) 0.3727(3) 0.0451(15) Uani 1 1 d . . .
H111 H 0.4750 0.0468 0.3319 0.054 Uiso 1 1 calc R . .
C121 C 0.3809(3) 0.0893(3) 0.3845(2) 0.0385(14) Uani 1 1 d . . .
H121 H 0.3666 0.1285 0.3520 0.046 Uiso 1 1 calc R . .
C131 C 0.3389(3) 0.0801(3) 0.4449(3) 0.0336(13) Uani 1 1 d . . .
C141 C 0.2723(3) 0.1260(3) 0.4731(2) 0.0311(13) Uani 1 1 d . . .
C151 C 0.2559(3) 0.0916(3) 0.5406(2) 0.0320(13) Uani 1 1 d . . .
O12 O 0.16027(19) 0.29127(18) 0.13085(15) 0.0359(9) Uani 1 1 d . A .
N12 N 0.0883(2) 0.3257(2) 0.1437(2) 0.0416(12) Uani 1 1 d . . .
N22 N 0.1534(3) 0.3579(2) -0.0064(2) 0.0395(12) Uani 1 1 d . A .
N32 N 0.0201(3) 0.4148(2) -0.0721(2) 0.0483(13) Uani 1 1 d . . .
C12 C 0.1578(4) 0.3702(3) -0.0722(3) 0.0501(16) Uani 1 1 d . . .
C22 C 0.2273(4) 0.3539(4) -0.1102(3) 0.073(2) Uani 1 1 d . A .
H22 H 0.2711 0.3333 -0.0894 0.087 Uiso 1 1 calc R . .
C32 C 0.2340(4) 0.3666(4) -0.1758(3) 0.085(2) Uani 1 1 d . . .
H32 H 0.2824 0.3577 -0.2005 0.102 Uiso 1 1 calc R A .
C42 C 0.1676(5) 0.3932(4) -0.2066(3) 0.092(3) Uani 1 1 d . A .
H42 H 0.1721 0.4013 -0.2525 0.111 Uiso 1 1 calc R . .
C52 C 0.0968(4) 0.4079(4) -0.1726(3) 0.071(2) Uani 1 1 d . . .
H52 H 0.0530 0.4246 -0.1946 0.085 Uiso 1 1 calc R A .
C62 C 0.0902(4) 0.3980(3) -0.1048(3) 0.0525(17) Uani 1 1 d . A .
C72 C 0.0167(3) 0.4022(3) -0.0083(3) 0.0404(14) Uani 1 1 d . A .
C82 C -0.0477(3) 0.4148(3) 0.0390(3) 0.0414(14) Uani 1 1 d . A .
C92 C -0.1222(3) 0.4433(3) 0.0335(3) 0.0518(16) Uani 1 1 d . . .
H92 H -0.1388 0.4589 -0.0079 0.062 Uiso 1 1 calc R . .
C102 C -0.1731(3) 0.4491(3) 0.0891(3) 0.0607(18) Uani 1 1 d . . .
H102 H -0.2241 0.4712 0.0856 0.073 Uiso 1 1 calc R . .
C112 C -0.1507(4) 0.4232(4) 0.1492(3) 0.072(2) Uani 1 1 d . . .
H112 H -0.1876 0.4242 0.1864 0.087 Uiso 1 1 calc R . .
C122 C -0.0759(3) 0.3961(3) 0.1567(3) 0.0561(17) Uani 1 1 d . A .
H122 H -0.0605 0.3804 0.1985 0.067 Uiso 1 1 calc R . .
C132 C -0.0233(3) 0.3921(3) 0.1013(3) 0.0425(15) Uani 1 1 d . . .
C142 C 0.0583(3) 0.3610(3) 0.0938(3) 0.0402(15) Uani 1 1 d . A .
C152 C 0.0848(3) 0.3722(3) 0.0240(3) 0.0398(15) Uani 1 1 d . . .
O13 O 0.05960(17) 0.17083(17) 0.28930(14) 0.0312(8) Uani 1 1 d D . .
N13 N 0.0642(2) 0.1775(2) 0.22464(19) 0.0320(11) Uani 1 1 d D A .
N23 N 0.0591(2) 0.1862(2) 0.08984(19) 0.0366(11) Uani 1 1 d D A .
N33 N -0.0976(3) 0.2168(2) 0.0586(2) 0.0478(13) Uani 1 1 d D . .
C13 C 0.0426(3) 0.1950(3) 0.0266(2) 0.0423(15) Uani 1 1 d D . .
C23 C 0.1021(4) 0.1900(3) -0.0243(3) 0.0582(18) Uani 1 1 d D A .
H23 H 0.1540 0.1807 -0.0151 0.070 Uiso 1 1 calc R . .
C33 C 0.0862(4) 0.1985(4) -0.0871(3) 0.077(2) Uani 1 1 d D . .
H33 H 0.1272 0.1942 -0.1209 0.093 Uiso 1 1 calc R A .
C43 C 0.0107(5) 0.2133(4) -0.1020(3) 0.088(3) Uani 1 1 d D A .
H43 H 0.0006 0.2196 -0.1457 0.105 Uiso 1 1 calc R . .
C53 C -0.0489(4) 0.2186(4) -0.0535(3) 0.072(2) Uani 1 1 d D . .
H53 H -0.1003 0.2282 -0.0640 0.087 Uiso 1 1 calc R A .
C63 C -0.0350(4) 0.2100(3) 0.0127(3) 0.0512(17) Uani 1 1 d D A .
C73 C -0.0791(3) 0.2082(3) 0.1182(3) 0.0438(15) Uani 1 1 d D . .
C83 C -0.1284(3) 0.2121(3) 0.1791(3) 0.0446(15) Uani 1 1 d D . .
C93 C -0.2077(3) 0.2290(3) 0.1918(3) 0.0580(18) Uani 1 1 d D . .
H93 H -0.2395 0.2385 0.1579 0.070 Uiso 1 1 calc R . .
C103 C -0.2380(3) 0.2314(4) 0.2551(3) 0.069(2) Uani 1 1 d D . .
H103 H -0.2919 0.2425 0.2649 0.083 Uiso 1 1 calc R . .
C113 C -0.1921(3) 0.2180(3) 0.3050(3) 0.0601(18) Uani 1 1 d D . .
H113 H -0.2146 0.2204 0.3482 0.072 Uiso 1 1 calc R . .
C123 C -0.1142(3) 0.2013(3) 0.2921(3) 0.0439(15) Uani 1 1 d D . .
H123 H -0.0827 0.1922 0.3262 0.053 Uiso 1 1 calc R . .
C133 C -0.0822(3) 0.1978(3) 0.2303(2) 0.0355(13) Uani 1 1 d D A .
C143 C -0.0027(3) 0.1870(3) 0.2019(2) 0.0323(13) Uani 1 1 d D . .
C153 C -0.0022(3) 0.1928(3) 0.1328(2) 0.0317(13) Uani 1 1 d D A .
O14 O 0.24499(17) 0.18748(17) 0.20345(14) 0.0299(8) Uani 1 1 d . A .
N14 N 0.2251(2) 0.1500(2) 0.26281(18) 0.0271(10) Uani 1 1 d . . .
N24 N 0.1739(2) 0.0684(2) 0.3770(2) 0.0313(10) Uani 1 1 d . . .
N34 N 0.2553(2) -0.0769(2) 0.3961(2) 0.0425(12) Uani 1 1 d . A .
C14 C 0.1554(3) 0.0190(3) 0.4325(2) 0.0319(13) Uani 1 1 d . A .
C24 C 0.0987(3) 0.0415(3) 0.4797(2) 0.0377(14) Uani 1 1 d . . .
H24 H 0.0725 0.0896 0.4740 0.045 Uiso 1 1 calc R A .
C34 C 0.0812(3) -0.0069(3) 0.5347(3) 0.0507(16) Uani 1 1 d . A .
H34 H 0.0439 0.0088 0.5680 0.061 Uiso 1 1 calc R . .
C44 C 0.1167(3) -0.0779(4) 0.5427(3) 0.067(2) Uani 1 1 d . . .
H44 H 0.1022 -0.1112 0.5804 0.081 Uiso 1 1 calc R A .
C54 C 0.1724(3) -0.1002(3) 0.4966(3) 0.0597(19) Uani 1 1 d . A .
H54 H 0.1966 -0.1492 0.5028 0.072 Uiso 1 1 calc R . .
C64 C 0.1951(3) -0.0526(3) 0.4400(3) 0.0406(14) Uani 1 1 d . . .
C74 C 0.2727(3) -0.0277(3) 0.3464(3) 0.0322(13) Uani 1 1 d . . .
C84 C 0.3305(3) -0.0304(3) 0.2899(3) 0.0407(14) Uani 1 1 d . A .
C94 C 0.3903(3) -0.0833(3) 0.2776(3) 0.0525(16) Uani 1 1 d . . .
H94 H 0.3973 -0.1272 0.3072 0.063 Uiso 1 1 calc R A .
C104 C 0.4399(4) -0.0711(3) 0.2212(3) 0.073(2) Uani 1 1 d . A .
H104 H 0.4792 -0.1084 0.2104 0.087 Uiso 1 1 calc R . .
C114 C 0.4325(4) -0.0039(4) 0.1799(3) 0.083(2) Uani 1 1 d . . .
H114 H 0.4686 0.0047 0.1425 0.099 Uiso 1 1 calc R A .
C124 C 0.3733(3) 0.0502(3) 0.1928(3) 0.0590(18) Uani 1 1 d . A .
H124 H 0.3680 0.0954 0.1643 0.071 Uiso 1 1 calc R . .
C134 C 0.3225(3) 0.0369(3) 0.2477(3) 0.0409(14) Uani 1 1 d . . .
C144 C 0.2598(3) 0.0841(3) 0.2754(2) 0.0322(13) Uani 1 1 d . A .
C154 C 0.2294(3) 0.0435(3) 0.3378(2) 0.0286(12) Uani 1 1 d . A .
O16 O 0.29292(18) 0.32120(18) 0.42453(15) 0.0329(9) Uani 1 1 d . . .
N26 N 0.2953(2) 0.2522(2) 0.56114(19) 0.0325(11) Uani 1 1 d . . .
N16 N 0.3668(2) 0.2898(2) 0.4134(2) 0.0369(11) Uani 1 1 d . . .
N36 N 0.4232(3) 0.1966(2) 0.6319(2) 0.0455(12) Uani 1 1 d . . .
C16 C 0.2868(3) 0.2372(3) 0.6286(3) 0.0391(14) Uani 1 1 d . . .
C26 C 0.2151(3) 0.2531(3) 0.6638(3) 0.0507(16) Uani 1 1 d . . .
H26 H 0.1731 0.2764 0.6419 0.061 Uiso 1 1 calc R . .
C36 C 0.2056(4) 0.2352(4) 0.7291(3) 0.072(2) Uani 1 1 d . . .
H36 H 0.1566 0.2453 0.7527 0.087 Uiso 1 1 calc R . .
C46 C 0.2673(4) 0.2022(4) 0.7620(3) 0.077(2) Uani 1 1 d . . .
H46 H 0.2597 0.1884 0.8076 0.093 Uiso 1 1 calc R . .
C56 C 0.3383(4) 0.1898(4) 0.7290(3) 0.069(2) Uani 1 1 d . . .
H56 H 0.3804 0.1692 0.7520 0.083 Uiso 1 1 calc R . .
C66 C 0.3503(3) 0.2067(3) 0.6618(3) 0.0480(16) Uani 1 1 d . . .
C76 C 0.4292(3) 0.2166(3) 0.5693(3) 0.0391(14) Uani 1 1 d . . .
C86 C 0.4992(3) 0.2157(3) 0.5232(3) 0.0413(15) Uani 1 1 d . . .
C96 C 0.5763(3) 0.2038(3) 0.5334(3) 0.0602(18) Uani 1 1 d . . .
H96 H 0.5911 0.1925 0.5758 0.072 Uiso 1 1 calc R . .
C106 C 0.6303(3) 0.2090(4) 0.4799(3) 0.076(2) Uani 1 1 d . . .
H106 H 0.6834 0.2023 0.4858 0.091 Uiso 1 1 calc R . .
C116 C 0.6100(4) 0.2235(4) 0.4178(3) 0.075(2) Uani 1 1 d . . .
H116 H 0.6490 0.2248 0.3820 0.089 Uiso 1 1 calc R . .
C126 C 0.5334(3) 0.2362(3) 0.4071(3) 0.0544(17) Uani 1 1 d . . .
H126 H 0.5193 0.2460 0.3644 0.065 Uiso 1 1 calc R . .
C136 C 0.4783(3) 0.2342(3) 0.4600(3) 0.0383(14) Uani 1 1 d . . .
C146 C 0.3956(3) 0.2555(3) 0.4649(2) 0.0299(13) Uani 1 1 d . . .
C156 C 0.3655(3) 0.2431(3) 0.5331(2) 0.0307(13) Uani 1 1 d . . .
O17 O 0.39589(17) 0.44082(18) 0.27160(15) 0.0325(9) Uani 1 1 d . . .
N17 N 0.3929(2) 0.4373(2) 0.33559(19) 0.0316(11) Uani 1 1 d . . .
N27 N 0.3931(2) 0.4265(2) 0.47008(19) 0.0311(11) Uani 1 1 d . . .
N37 N 0.5493(2) 0.4046(2) 0.5048(2) 0.0418(12) Uani 1 1 d . . .
C17 C 0.4087(3) 0.4131(3) 0.5339(2) 0.0368(14) Uani 1 1 d . . .
C27 C 0.3481(3) 0.4095(3) 0.5849(3) 0.0414(15) Uani 1 1 d . . .
H27 H 0.2964 0.4175 0.5751 0.050 Uiso 1 1 calc R . .
C37 C 0.3619(3) 0.3947(3) 0.6483(3) 0.0502(16) Uani 1 1 d . . .
H37 H 0.3201 0.3927 0.6817 0.060 Uiso 1 1 calc R . .
C47 C 0.4379(4) 0.3825(3) 0.6638(3) 0.0494(16) Uani 1 1 d . . .
H47 H 0.4474 0.3713 0.7077 0.059 Uiso 1 1 calc R . .
C57 C 0.4975(3) 0.3866(3) 0.6158(3) 0.0459(16) Uani 1 1 d . . .
H57 H 0.5488 0.3788 0.6267 0.055 Uiso 1 1 calc R . .
C67 C 0.4853(3) 0.4022(3) 0.5506(3) 0.0414(15) Uani 1 1 d . . .
C77 C 0.5335(3) 0.4162(3) 0.4451(3) 0.0356(14) Uani 1 1 d . . .
C87 C 0.5835(3) 0.4201(3) 0.3846(3) 0.0399(14) Uani 1 1 d . . .
C97 C 0.6631(3) 0.4131(3) 0.3728(3) 0.0544(17) Uani 1 1 d . . .
H97 H 0.6931 0.4044 0.4080 0.065 Uiso 1 1 calc R . .
C107 C 0.6982(3) 0.4186(4) 0.3110(3) 0.077(2) Uani 1 1 d . . .
H107 H 0.7528 0.4168 0.3030 0.092 Uiso 1 1 calc R . .
C117 C 0.6545(3) 0.4271(4) 0.2589(3) 0.085(2) Uani 1 1 d . . .
H117 H 0.6799 0.4280 0.2161 0.102 Uiso 1 1 calc R . .
C127 C 0.5745(3) 0.4343(3) 0.2691(3) 0.0610(19) Uani 1 1 d . . .
H127 H 0.5448 0.4423 0.2338 0.073 Uiso 1 1 calc R . .
C137 C 0.5392(3) 0.4294(3) 0.3325(3) 0.0464(15) Uani 1 1 d . . .
C147 C 0.4584(3) 0.4339(3) 0.3593(2) 0.0323(13) Uani 1 1 d . . .
C157 C 0.4557(3) 0.4258(3) 0.4291(2) 0.0316(13) Uani 1 1 d . . .
O18 O 0.18857(17) 0.38334(18) 0.52700(14) 0.0304(8) Uani 1 1 d . . .
N18 N 0.2145(2) 0.4391(2) 0.48499(19) 0.0287(10) Uani 1 1 d . . .
N28 N 0.2759(2) 0.5527(2) 0.40047(19) 0.0272(10) Uani 1 1 d . . .
N38 N 0.2316(2) 0.6946(2) 0.4447(2) 0.0383(11) Uani 1 1 d . . .
C18 C 0.2950(3) 0.6186(3) 0.3615(3) 0.0308(13) Uani 1 1 d . . .
C28 C 0.3363(3) 0.6156(3) 0.3006(2) 0.0327(13) Uani 1 1 d . . .
H28 H 0.3543 0.5693 0.2869 0.039 Uiso 1 1 calc R . .
C38 C 0.3508(3) 0.6788(3) 0.2611(3) 0.0411(14) Uani 1 1 d . . .
H38 H 0.3778 0.6765 0.2192 0.049 Uiso 1 1 calc R . .
C48 C 0.3270(3) 0.7462(3) 0.2808(3) 0.0514(17) Uani 1 1 d . . .
H48 H 0.3368 0.7901 0.2521 0.062 Uiso 1 1 calc R . .
C58 C 0.2889(3) 0.7509(3) 0.3422(3) 0.0489(16) Uani 1 1 d . . .
H58 H 0.2742 0.7978 0.3558 0.059 Uiso 1 1 calc R . .
C68 C 0.2719(3) 0.6861(3) 0.3844(3) 0.0354(14) Uani 1 1 d . . .
C78 C 0.2134(3) 0.6313(3) 0.4784(3) 0.0331(13) Uani 1 1 d . . .
C88 C 0.1705(3) 0.6150(3) 0.5435(2) 0.0301(13) Uani 1 1 d . . .
C98 C 0.1405(3) 0.6600(3) 0.5890(3) 0.0412(14) Uani 1 1 d . . .
H98 H 0.1474 0.7112 0.5815 0.049 Uiso 1 1 calc R . .
C108 C 0.1001(3) 0.6294(3) 0.6457(3) 0.0506(16) Uani 1 1 d . . .
H108 H 0.0801 0.6600 0.6775 0.061 Uiso 1 1 calc R . .
C118 C 0.0881(3) 0.5548(3) 0.6573(3) 0.0455(15) Uani 1 1 d . . .
H118 H 0.0585 0.5354 0.6960 0.055 Uiso 1 1 calc R . .
C128 C 0.1194(3) 0.5092(3) 0.6124(3) 0.0390(14) Uani 1 1 d . . .
H128 H 0.1125 0.4580 0.6203 0.047 Uiso 1 1 calc R . .
C138 C 0.1608(3) 0.5390(3) 0.5556(2) 0.0294(13) Uani 1 1 d . . .
C148 C 0.2010(3) 0.5045(3) 0.5015(2) 0.0299(13) Uani 1 1 d . . .
C158 C 0.2327(3) 0.5630(3) 0.4553(2) 0.0308(13) Uani 1 1 d . . .
N1A N 0.3436(2) 0.3639(2) 0.00130(19) 0.0449(12) Uani 1 1 d . A .
H1A1 H 0.3591 0.3356 -0.0312 0.054 Uiso 1 1 calc R . .
H1A2 H 0.3363 0.4124 -0.0172 0.054 Uiso 1 1 calc R . .
O1A O 0.30889(19) 0.31001(19) 0.12743(15) 0.0353(9) Uani 1 1 d . A .
O2A O 0.37153(19) 0.4040(2) 0.15158(16) 0.0396(10) Uani 1 1 d . A .
C1A C 0.3589(3) 0.3578(4) 0.1158(3) 0.0460(17) Uani 1 1 d . . .
C2A C 0.4057(3) 0.3551(3) 0.0472(3) 0.0509(17) Uani 1 1 d . A .
C3A C 0.4612(3) 0.4151(3) 0.0285(3) 0.073(2) Uani 1 1 d . . .
H3A1 H 0.4892 0.4103 -0.0143 0.110 Uiso 1 1 calc R A .
H3A2 H 0.4978 0.4097 0.0604 0.110 Uiso 1 1 calc R . .
H3A3 H 0.4320 0.4637 0.0273 0.110 Uiso 1 1 calc R . .
C4A C 0.4475(3) 0.2777(3) 0.0480(3) 0.069(2) Uani 1 1 d . . .
H4A1 H 0.4099 0.2410 0.0595 0.104 Uiso 1 1 calc R A .
H4A2 H 0.4844 0.2697 0.0799 0.104 Uiso 1 1 calc R . .
H4A3 H 0.4750 0.2727 0.0051 0.104 Uiso 1 1 calc R . .
N1B N 0.1051(2) 0.2553(2) 0.54950(17) 0.0291(10) Uani 1 1 d . A .
H1B1 H 0.1089 0.2055 0.5641 0.035 Uiso 1 1 calc R . .
H1B2 H 0.0935 0.2800 0.5848 0.035 Uiso 1 1 calc R . .
O1B O 0.13922(17) 0.31233(17) 0.42329(14) 0.0264(8) Uani 1 1 d . . .
O2B O 0.07269(17) 0.22112(17) 0.40737(14) 0.0267(8) Uani 1 1 d . . .
C1B C 0.0861(3) 0.2679(3) 0.4401(2) 0.0245(12) Uani 1 1 d . A .
C2B C 0.0429(3) 0.2743(3) 0.5065(2) 0.0259(12) Uani 1 1 d . . .
C3B C 0.0119(3) 0.3542(3) 0.5090(2) 0.0356(13) Uani 1 1 d . A .
H3B1 H -0.0202 0.3582 0.5502 0.053 Uiso 1 1 calc R . .
H3B2 H -0.0190 0.3714 0.4733 0.053 Uiso 1 1 calc R . .
H3B3 H 0.0550 0.3846 0.5050 0.053 Uiso 1 1 calc R . .
C4B C -0.0202(3) 0.2226(3) 0.5261(2) 0.0362(13) Uani 1 1 d . A .
H4B1 H 0.0017 0.1717 0.5231 0.054 Uiso 1 1 calc R . .
H4B2 H -0.0602 0.2361 0.4971 0.054 Uiso 1 1 calc R . .
H4B3 H -0.0427 0.2266 0.5706 0.054 Uiso 1 1 calc R . .
N1C N 0.2763(2) 0.5338(2) 0.19417(19) 0.0407(12) Uani 1 1 d . . .
H1C1 H 0.2488 0.5616 0.2237 0.049 Uiso 1 1 calc R . .
H1C2 H 0.3219 0.5541 0.1798 0.049 Uiso 1 1 calc R . .
O1C O 0.20930(17) 0.41286(17) 0.18853(14) 0.0289(8) Uani 1 1 d . A .
O2C O 0.21340(18) 0.43740(18) 0.08065(15) 0.0346(9) Uani 1 1 d . A .
C1C C 0.2171(3) 0.4559(3) 0.1339(3) 0.0314(13) Uani 1 1 d . . .
C2C C 0.2313(3) 0.5359(3) 0.1383(2) 0.0402(14) Uani 1 1 d . A .
C3C C 0.1533(3) 0.5781(3) 0.1528(2) 0.0524(16) Uani 1 1 d . . .
H3C1 H 0.1277 0.5557 0.1942 0.079 Uiso 1 1 calc R A .
H3C2 H 0.1216 0.5764 0.1183 0.079 Uiso 1 1 calc R . .
H3C3 H 0.1602 0.6296 0.1553 0.079 Uiso 1 1 calc R . .
C4C C 0.2763(3) 0.5721(3) 0.0774(2) 0.0530(16) Uani 1 1 d . . .
H4C1 H 0.2803 0.6238 0.0812 0.080 Uiso 1 1 calc R A .
H4C2 H 0.2496 0.5696 0.0400 0.080 Uiso 1 1 calc R . .
H4C3 H 0.3279 0.5461 0.0717 0.080 Uiso 1 1 calc R . .
O10 O 0.2801(7) 0.2256(6) 0.0337(5) 0.023(3) Uiso 0.364(4) 1 d PD A -1
N10 N 0.2477(11) 0.1727(7) 0.0730(8) 0.028(7) Uiso 0.364(4) 1 d PD A -1
N20 N 0.1850(10) 0.0579(8) 0.1607(8) 0.029(7) Uiso 0.364(4) 1 d PD A -1
N30 N 0.2602(8) -0.0859(8) 0.1393(7) 0.047(5) Uani 0.364(4) 1 d PD A -1
C10 C 0.1629(11) -0.0064(8) 0.1992(8) 0.028(8) Uiso 0.364(4) 1 d PD A -1
C20 C 0.0961(11) -0.0008(10) 0.2452(9) 0.038(8) Uiso 0.364(4) 1 d PD A -1
H20 H 0.0688 0.0459 0.2501 0.046 Uiso 0.364(4) 1 calc PR A -1
C30 C 0.0714(11) -0.0646(10) 0.2827(9) 0.048(7) Uiso 0.364(4) 1 d PD A -1
H30 H 0.0339 -0.0619 0.3193 0.058 Uiso 0.364(4) 1 calc PR A -1
C40 C 0.1028(11) -0.1321(10) 0.2655(9) 0.042(7) Uiso 0.364(4) 1 d PD A -1
H40 H 0.0889 -0.1756 0.2931 0.051 Uiso 0.364(4) 1 calc PR A -1
C50 C 0.1531(10) -0.1395(8) 0.2105(8) 0.040(6) Uiso 0.364(4) 1 d PD A -1
H50 H 0.1580 -0.1823 0.1897 0.048 Uiso 0.364(4) 1 calc PR A -1
C60 C 0.1985(9) -0.0775(7) 0.1862(8) 0.033(5) Uiso 0.364(4) 1 d PD A -1
C70 C 0.2783(9) -0.0238(8) 0.1043(7) 0.032(5) Uani 0.364(4) 1 d PD A -1
C80 C 0.3462(8) -0.0087(7) 0.0558(6) 0.040(4) Uani 0.364(4) 1 d PD A -1
C90 C 0.4092(9) -0.0583(9) 0.0383(8) 0.081(7) Uani 0.364(4) 1 d PD A -1
H90 H 0.4126 -0.1092 0.0555 0.097 Uiso 0.364(4) 1 calc PR A -1
C100 C 0.4661(10) -0.0272(8) -0.0059(8) 0.086(8) Uani 0.364(4) 1 d PD A -1
H100 H 0.5082 -0.0589 -0.0222 0.103 Uiso 0.364(4) 1 calc PR A -1
C110 C 0.4646(9) 0.0491(8) -0.0280(8) 0.075(6) Uani 0.364(4) 1 d PD A -1
H110 H 0.5071 0.0678 -0.0558 0.090 Uiso 0.364(4) 1 calc PR A -1
C120 C 0.4033(9) 0.0961(8) -0.0100(7) 0.058(5) Uani 0.364(4) 1 d PD A -1
H120 H 0.4017 0.1472 -0.0264 0.069 Uiso 0.364(4) 1 calc PR A -1
C130 C 0.3434(9) 0.0685(7) 0.0325(8) 0.052(5) Uani 0.364(4) 1 d PD A -1
C140 C 0.2782(9) 0.1045(8) 0.0704(8) 0.036(7) Uani 0.364(4) 1 d PD A -1
C150 C 0.2407(19) 0.0463(8) 0.1145(16) 0.046(12) Uani 0.364(4) 1 d PD A -1
O15 O 0.2598(4) 0.2301(4) 0.0260(3) 0.035(2) Uiso 0.636(4) 1 d PD A 2
N15 N 0.2352(6) 0.1755(5) 0.0683(5) 0.035(4) Uiso 0.636(4) 1 d PD A 2
N25 N 0.1730(6) 0.0600(5) 0.1543(5) 0.036(4) Uiso 0.636(4) 1 d PD A 2
N35 N 0.2286(6) -0.0816(5) 0.1150(4) 0.053(3) Uani 0.636(4) 1 d PD A 2
C15 C 0.1514(7) -0.0048(5) 0.1920(5) 0.034(5) Uiso 0.636(4) 1 d PD A 2
C25 C 0.1077(6) -0.0030(6) 0.2533(5) 0.033(4) Uiso 0.636(4) 1 d PD A 2
H25 H 0.0917 0.0428 0.2686 0.039 Uiso 0.636(4) 1 calc PR A 2
C35 C 0.0885(6) -0.0684(5) 0.2909(5) 0.030(3) Uiso 0.636(4) 1 d PD A 2
H35 H 0.0534 -0.0668 0.3291 0.037 Uiso 0.636(4) 1 calc PR A 2
C45 C 0.1197(6) -0.1362(6) 0.2737(5) 0.040(4) Uiso 0.636(4) 1 d PD A 2
H45 H 0.1048 -0.1803 0.3000 0.048 Uiso 0.636(4) 1 calc PR A 2
C55 C 0.1704(6) -0.1407(5) 0.2207(5) 0.048(4) Uiso 0.636(4) 1 d PD A 2
H55 H 0.1996 -0.1862 0.2144 0.058 Uiso 0.636(4) 1 calc PR A 2
C65 C 0.1805(6) -0.0750(5) 0.1726(5) 0.048(4) Uiso 0.636(4) 1 d PD A 2
C75 C 0.2455(7) -0.0195(5) 0.0805(5) 0.050(3) Uani 0.636(4) 1 d PD A 2
C85 C 0.2943(6) -0.0043(4) 0.0182(4) 0.049(3) Uani 0.636(4) 1 d PD A 2
C95 C 0.3275(6) -0.0505(5) -0.0254(5) 0.082(4) Uani 0.636(4) 1 d PD A 2
H95 H 0.3259 -0.1024 -0.0149 0.098 Uiso 0.636(4) 1 calc PR A 2
C105 C 0.3634(8) -0.0209(6) -0.0846(5) 0.124(6) Uani 0.636(4) 1 d PD A 2
H105 H 0.3850 -0.0522 -0.1154 0.149 Uiso 0.636(4) 1 calc PR A 2
C115 C 0.3677(7) 0.0552(6) -0.0990(4) 0.081(4) Uani 0.636(4) 1 d PD A 2
H115 H 0.3928 0.0746 -0.1398 0.097 Uiso 0.636(4) 1 calc PR A 2
C125 C 0.3371(5) 0.1029(5) -0.0563(4) 0.051(3) Uani 0.636(4) 1 d PD A 2
H125 H 0.3429 0.1541 -0.0661 0.061 Uiso 0.636(4) 1 calc PR A 2
C135 C 0.2973(6) 0.0738(5) 0.0017(4) 0.049(3) Uani 0.636(4) 1 d PD A 2
C145 C 0.2532(7) 0.1075(5) 0.0548(5) 0.035(4) Uani 0.636(4) 1 d PD A 2
C155 C 0.2213(12) 0.0494(5) 0.1023(8) 0.042(7) Uani 0.636(4) 1 d PD A 2
O1M O 0.30302(16) 0.31345(16) 0.26696(14) 0.0239(8) Uani 1 1 d . . .
C1M C 0.3741(3) 0.2705(3) 0.2633(2) 0.0321(13) Uani 1 1 d . . .
H1M1 H 0.3898 0.2567 0.3068 0.048 Uiso 1 1 calc R . .
H1M2 H 0.4129 0.2990 0.2358 0.048 Uiso 1 1 calc R . .
H1M3 H 0.3692 0.2259 0.2449 0.048 Uiso 1 1 calc R . .
O2M O 0.15614(17) 0.29140(17) 0.28749(14) 0.0257(8) Uani 1 1 d . . .
C2M C 0.0815(4) 0.3349(4) 0.2870(3) 0.077(2) Uani 1 1 d . A .
H2M1 H 0.0861 0.3794 0.2552 0.116 Uiso 1 1 calc R . .
H2M2 H 0.0646 0.3489 0.3300 0.116 Uiso 1 1 calc R . .
H2M3 H 0.0438 0.3055 0.2755 0.116 Uiso 1 1 calc R . .
O3M O 0.23243(17) 0.42707(17) 0.33033(14) 0.0280(8) Uani 1 1 d . . .
C3M C 0.1605(3) 0.4726(3) 0.3315(3) 0.0481(15) Uani 1 1 d . A .
H3M1 H 0.1301 0.4616 0.3737 0.072 Uiso 1 1 calc R . .
H3M2 H 0.1319 0.4626 0.2975 0.072 Uiso 1 1 calc R . .
H3M3 H 0.1704 0.5247 0.3241 0.072 Uiso 1 1 calc R . .
Cl1 Cl -0.03061(10) 0.32634(10) 0.70497(7) 0.0561(4) Uani 1 1 d . . .
O1P O 0.0249(3) 0.2773(3) 0.6811(2) 0.119(2) Uani 1 1 d . . .
O2P O -0.0523(4) 0.3019(3) 0.7688(2) 0.143(2) Uani 1 1 d . . .
O3P O -0.0094(3) 0.3986(3) 0.6992(3) 0.141(2) Uani 1 1 d . . .
O4P O -0.0952(3) 0.3304(2) 0.6707(2) 0.0898(15) Uani 1 1 d . . .
Cl2 Cl 0.52933(11) 0.72498(12) 0.14528(8) 0.0742(5) Uani 1 1 d . . .
O5P O 0.5968(2) 0.7376(3) 0.1034(2) 0.1024(17) Uani 1 1 d . . .
O6P O 0.4645(3) 0.7311(5) 0.1125(2) 0.183(4) Uani 1 1 d . . .
O7P O 0.5430(4) 0.6474(3) 0.1744(3) 0.136(2) Uani 1 1 d . . .
O8P O 0.5177(3) 0.7619(3) 0.1990(3) 0.129(2) Uani 1 1 d . . .
O4M O 0.6379(4) 0.3433(4) 0.1054(3) 0.051(2) Uani 0.50 1 d P B 1
H4M H 0.6597 0.3183 0.0768 0.077 Uiso 0.50 1 calc PR B 1
C4M C 0.5999(8) 0.3000(7) 0.1517(6) 0.084(4) Uiso 0.50 1 d P B 1
H4M1 H 0.6316 0.2840 0.1870 0.126 Uiso 0.50 1 calc PR B 1
H4M2 H 0.5878 0.2568 0.1345 0.126 Uiso 0.50 1 calc PR B 1
H4M3 H 0.5520 0.3273 0.1679 0.126 Uiso 0.50 1 calc PR B 1
O5W O 0.5879(13) 0.1879(12) 0.1863(11) 0.087(7) Uiso 0.20 1 d P C 2
C5M C 0.036(2) -0.0241(18) 0.9178(16) 0.120(12) Uiso 0.25 1 d P . .
H5M1 H 0.0554 -0.0511 0.9570 0.180 Uiso 0.25 1 calc PR . .
H5M2 H 0.0704 0.0133 0.8978 0.180 Uiso 0.25 1 calc PR . .
H5M3 H 0.0331 -0.0585 0.8873 0.180 Uiso 0.25 1 calc PR . .
O5M O -0.028(2) 0.006(2) 0.9318(17) 0.244(17) Uiso 0.25 1 d P . .
H5M H -0.0296 0.0511 0.9172 0.365 Uiso 0.25 1 calc PR . .
O1W O 0.4588(3) 0.5372(3) 0.1538(2) 0.1176(19) Uani 1 1 d . . .
H1W H 0.4397 0.5383 0.1181 0.176 Uiso 1 1 d R . .
H2W H 0.4819 0.5764 0.1520 0.176 Uiso 1 1 d R . .
O2W O 0.3012(2) 0.7724(2) 0.08587(19) 0.0788(14) Uani 1 1 d . . .
H4W H 0.2791 0.8040 0.1101 0.118 Uiso 1 1 d R . .
H3W H 0.3499 0.7660 0.0886 0.118 Uiso 1 1 d R . .
O3W O 0.6266(3) 0.4934(3) 0.0944(2) 0.136(2) Uani 1 1 d . . .
H6W H 0.6208 0.4471 0.0965 0.205 Uiso 1 1 d R . .
H5W H 0.5860 0.5144 0.1140 0.205 Uiso 1 1 d R . .
O4W O 0.7362(3) 0.2389(3) 0.0364(2) 0.141(2) Uani 1 1 d . . .
H7W H 0.7485 0.1955 0.0258 0.211 Uiso 1 1 d R . .
H8W H 0.7765 0.2597 0.0354 0.211 Uiso 1 1 d R . .


_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 O1A 2.002(3) . ?
Ni1 O2M 2.025(3) . ?
Ni1 O1M 2.053(3) . ?
Ni1 O14 2.055(3) . ?
Ni1 O1C 2.058(3) . ?
Ni1 O12 2.106(3) . ?
Ni1 Ni2 2.9840(12) . ?
Ni2 O17 1.982(3) . ?
Ni2 O1M 2.043(3) . ?
Ni2 O1C 2.077(3) . ?
Ni2 N1C 2.102(4) . ?
Ni2 O3M 2.117(3) . ?
Ni2 O2A 2.161(4) . ?
Ni3 O15 2.000(7) . ?
Ni3 O10 2.063(11) . ?
Ni3 O1A 2.069(3) . ?
Ni3 N22 2.076(4) . ?
Ni3 N1A 2.101(4) . ?
Ni3 O12 2.103(3) . ?
Ni3 O2C 2.124(3) . ?
Ni4 N15 2.043(10) . ?
Ni4 O12 2.065(3) . ?
Ni4 O14 2.102(3) . ?
Ni4 N10 2.112(16) . ?
Ni4 N13 2.124(4) . ?
Ni4 N25 2.154(9) . ?
Ni4 N20 2.202(14) . ?
Ni4 N23 2.220(4) . ?
Ni5 O1M 2.037(3) . ?
Ni5 O2M 2.038(3) . ?
Ni5 O1B 2.053(3) . ?
Ni5 O11 2.067(3) . ?
Ni5 O3M 2.086(3) . ?
Ni5 O16 2.113(3) . ?
Ni5 Ni6 2.9346(12) . ?
Ni6 O13 1.996(3) . ?
Ni6 N14 2.006(4) . ?
Ni6 O2M 2.038(3) . ?
Ni6 O2B 2.053(3) . ?
Ni6 O11 2.160(3) . ?
Ni6 N24 2.241(4) . ?
Ni7 O18 1.983(3) . ?
Ni7 N1B 2.076(4) . ?
Ni7 O16 2.090(3) . ?
Ni7 O1B 2.106(3) . ?
Ni7 N26 2.116(4) . ?
Ni7 N11 2.208(4) . ?
Ni8 N17 2.059(4) . ?
Ni8 O3M 2.060(3) . ?
Ni8 O16 2.100(3) . ?
Ni8 N18 2.106(4) . ?
Ni8 N28 2.135(4) . ?
Ni8 N27 2.324(4) . ?
O11 N11 1.403(4) . ?
N11 C141 1.299(5) . ?
N21 C151 1.319(6) . ?
N21 C11 1.392(6) . ?
N31 C71 1.325(6) . ?
N31 C61 1.384(7) . ?
C11 C21 1.407(7) . ?
C11 C61 1.417(7) . ?
C21 C31 1.353(7) . ?
C21 H21 0.9500 . ?
C31 C41 1.408(8) . ?
C31 H31 0.9500 . ?
C41 C51 1.356(8) . ?
C41 H41 0.9500 . ?
C51 C61 1.402(7) . ?
C51 H51 0.9500 . ?
C71 C151 1.427(6) . ?
C71 C81 1.460(7) . ?
C81 C91 1.390(7) . ?
C81 C131 1.401(6) . ?
C91 C101 1.384(7) . ?
C91 H91 0.9500 . ?
C101 C111 1.399(7) . ?
C101 H101 0.9500 . ?
C111 C121 1.379(6) . ?
C111 H111 0.9500 . ?
C121 C131 1.382(6) . ?
C121 H121 0.9500 . ?
C131 C141 1.478(7) . ?
C141 C151 1.470(6) . ?
O12 N12 1.364(5) . ?
N12 C142 1.292(6) . ?
N22 C152 1.309(6) . ?
N22 C12 1.363(6) . ?
N32 C72 1.323(6) . ?
N32 C62 1.358(7) . ?
C12 C22 1.399(8) . ?
C12 C62 1.457(7) . ?
C22 C32 1.358(8) . ?
C22 H22 0.9500 . ?
C32 C42 1.417(8) . ?
C32 H32 0.9500 . ?
C42 C52 1.373(8) . ?
C42 H42 0.9500 . ?
C52 C62 1.403(7) . ?
C52 H52 0.9500 . ?
C72 C82 1.429(7) . ?
C72 C152 1.469(7) . ?
C82 C92 1.369(7) . ?
C82 C132 1.423(7) . ?
C92 C102 1.387(7) . ?
C92 H92 0.9500 . ?
C102 C112 1.376(8) . ?
C102 H102 0.9500 . ?
C112 C122 1.374(7) . ?
C112 H112 0.9500 . ?
C122 C132 1.395(7) . ?
C122 H122 0.9500 . ?
C132 C142 1.484(7) . ?
C142 C152 1.472(7) . ?
O13 N13 1.342(4) . ?
N13 C143 1.314(5) . ?
N23 C153 1.321(5) . ?
N23 C13 1.385(6) . ?
N33 C73 1.321(6) . ?
N33 C63 1.374(6) . ?
C13 C23 1.401(7) . ?
C13 C63 1.423(7) . ?
C23 C33 1.372(7) . ?
C23 H23 0.9500 . ?
C33 C43 1.394(8) . ?
C33 H33 0.9500 . ?
C43 C53 1.371(8) . ?
C43 H43 0.9500 . ?
C53 C63 1.430(7) . ?
C53 H53 0.9500 . ?
C73 C153 1.416(6) . ?
C73 C83 1.458(7) . ?
C83 C93 1.394(7) . ?
C83 C133 1.410(6) . ?
C93 C103 1.375(7) . ?
C93 H93 0.9500 . ?
C103 C113 1.388(7) . ?
C103 H103 0.9500 . ?
C113 C123 1.371(6) . ?
C113 H113 0.9500 . ?
C123 C133 1.357(6) . ?
C123 H123 0.9500 . ?
C133 C143 1.452(6) . ?
C143 C153 1.443(6) . ?
O14 N14 1.355(4) . ?
N14 C144 1.301(6) . ?
N24 C154 1.285(6) . ?
N24 C14 1.391(6) . ?
N34 C74 1.302(6) . ?
N34 C64 1.393(6) . ?
C14 C24 1.388(6) . ?
C14 C64 1.419(7) . ?
C24 C34 1.372(6) . ?
C24 H24 0.9500 . ?
C34 C44 1.381(7) . ?
C34 H34 0.9500 . ?
C44 C54 1.361(8) . ?
C44 H44 0.9500 . ?
C54 C64 1.408(7) . ?
C54 H54 0.9500 . ?
C74 C154 1.439(6) . ?
C74 C84 1.463(7) . ?
C84 C94 1.377(6) . ?
C84 C134 1.414(7) . ?
C94 C104 1.382(7) . ?
C94 H94 0.9500 . ?
C104 C114 1.402(8) . ?
C104 H104 0.9500 . ?
C114 C124 1.389(7) . ?
C114 H114 0.9500 . ?
C124 C134 1.374(7) . ?
C124 H124 0.9500 . ?
C134 C144 1.443(7) . ?
C144 C154 1.475(6) . ?
O16 N16 1.367(4) . ?
N26 C156 1.300(6) . ?
N26 C16 1.398(6) . ?
N16 C146 1.304(6) . ?
N36 C76 1.308(6) . ?
N36 C66 1.359(6) . ?
C16 C26 1.401(7) . ?
C16 C66 1.412(7) . ?
C26 C36 1.358(7) . ?
C26 H26 0.9500 . ?
C36 C46 1.397(8) . ?
C36 H36 0.9500 . ?
C46 C56 1.360(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.395(7) . ?
C56 H56 0.9500 . ?
C76 C156 1.439(6) . ?
C76 C86 1.463(7) . ?
C86 C96 1.391(7) . ?
C86 C136 1.410(7) . ?
C96 C106 1.373(8) . ?
C96 H96 0.9500 . ?
C106 C116 1.381(8) . ?
C106 H106 0.9500 . ?
C116 C126 1.385(7) . ?
C116 H116 0.9500 . ?
C126 C136 1.376(7) . ?
C126 H126 0.9500 . ?
C136 C146 1.458(6) . ?
C146 C156 1.457(7) . ?
O17 N17 1.335(4) . ?
N17 C147 1.307(5) . ?
N27 C157 1.307(6) . ?
N27 C17 1.388(6) . ?
N37 C77 1.305(6) . ?
N37 C67 1.383(6) . ?
C17 C27 1.410(7) . ?
C17 C67 1.425(7) . ?
C27 C37 1.371(7) . ?
C27 H27 0.9500 . ?
C37 C47 1.404(7) . ?
C37 H37 0.9500 . ?
C47 C57 1.359(7) . ?
C47 H47 0.9500 . ?
C57 C67 1.399(7) . ?
C57 H57 0.9500 . ?
C77 C157 1.440(6) . ?
C77 C87 1.448(7) . ?
C87 C97 1.384(7) . ?
C87 C137 1.408(7) . ?
C97 C107 1.360(7) . ?
C97 H97 0.9500 . ?
C107 C117 1.403(8) . ?
C107 H107 0.9500 . ?
C117 C127 1.392(7) . ?
C117 H117 0.9500 . ?
C127 C137 1.391(7) . ?
C127 H127 0.9500 . ?
C137 C147 1.457(7) . ?
C147 C157 1.452(6) . ?
O18 N18 1.328(4) . ?
N18 C148 1.295(6) . ?
N28 C158 1.324(6) . ?
N28 C18 1.405(6) . ?
N38 C78 1.318(6) . ?
N38 C68 1.394(6) . ?
C18 C28 1.395(6) . ?
C18 C68 1.401(6) . ?
C28 C38 1.350(6) . ?
C28 H28 0.9500 . ?
C38 C48 1.374(7) . ?
C38 H38 0.9500 . ?
C48 C58 1.387(7) . ?
C48 H48 0.9500 . ?
C58 C68 1.408(7) . ?
C58 H58 0.9500 . ?
C78 C158 1.409(6) . ?
C78 C88 1.481(7) . ?
C88 C98 1.379(6) . ?
C88 C138 1.409(6) . ?
C98 C108 1.380(7) . ?
C98 H98 0.9500 . ?
C108 C118 1.393(7) . ?
C108 H108 0.9500 . ?
C118 C128 1.383(6) . ?
C118 H118 0.9500 . ?
C128 C138 1.386(6) . ?
C128 H128 0.9500 . ?
C138 C148 1.453(7) . ?
C148 C158 1.444(6) . ?
N1A C2A 1.535(6) . ?
N1A H1A1 0.9200 . ?
N1A H1A2 0.9200 . ?
O1A C1A 1.289(6) . ?
O2A C1A 1.276(7) . ?
C1A C2A 1.571(7) . ?
C2A C4A 1.528(7) . ?
C2A C3A 1.529(7) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
N1B C2B 1.492(5) . ?
N1B H1B1 0.9200 . ?
N1B H1B2 0.9200 . ?
O1B C1B 1.290(5) . ?
O2B C1B 1.245(5) . ?
C1B C2B 1.516(6) . ?
C2B C3B 1.518(6) . ?
C2B C4B 1.519(6) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
N1C C2C 1.498(6) . ?
N1C H1C1 0.9200 . ?
N1C H1C2 0.9200 . ?
O1C C1C 1.293(5) . ?
O2C C1C 1.234(5) . ?
C1C C2C 1.543(7) . ?
C2C C4C 1.517(6) . ?
C2C C3C 1.518(7) . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
O10 N10 1.309(11) . ?
N10 C140 1.317(12) . ?
N20 C150 1.311(12) . ?
N20 C10 1.392(12) . ?
N30 C70 1.309(12) . ?
N30 C60 1.380(12) . ?
C10 C20 1.426(13) . ?
C10 C60 1.436(12) . ?
C20 C30 1.389(13) . ?
C20 H20 0.9500 . ?
C30 C40 1.384(13) . ?
C30 H30 0.9500 . ?
C40 C50 1.377(13) . ?
C40 H40 0.9500 . ?
C50 C60 1.458(13) . ?
C50 H50 0.9500 . ?
C70 C150 1.417(13) . ?
C70 C80 1.489(12) . ?
C80 C90 1.402(13) . ?
C80 C130 1.430(12) . ?
C90 C100 1.385(14) . ?
C90 H90 0.9500 . ?
C100 C110 1.410(13) . ?
C100 H100 0.9500 . ?
C110 C120 1.356(13) . ?
C110 H110 0.9500 . ?
C120 C130 1.380(12) . ?
C120 H120 0.9500 . ?
C130 C140 1.462(12) . ?
C140 C150 1.461(13) . ?
O15 N15 1.309(8) . ?
N15 C145 1.322(9) . ?
N25 C155 1.320(9) . ?
N25 C15 1.389(8) . ?
N35 C75 1.299(9) . ?
N35 C65 1.399(9) . ?
C15 C25 1.418(9) . ?
C15 C65 1.434(9) . ?
C25 C35 1.385(9) . ?
C25 H25 0.9500 . ?
C35 C45 1.389(9) . ?
C35 H35 0.9500 . ?
C45 C55 1.341(9) . ?
C45 H45 0.9500 . ?
C55 C65 1.466(10) . ?
C55 H55 0.9500 . ?
C75 C155 1.419(10) . ?
C75 C85 1.477(10) . ?
C85 C95 1.379(9) . ?
C85 C135 1.432(9) . ?
C95 C105 1.382(10) . ?
C95 H95 0.9500 . ?
C105 C115 1.396(11) . ?
C105 H105 0.9500 . ?
C115 C125 1.372(9) . ?
C115 H115 0.9500 . ?
C125 C135 1.387(9) . ?
C125 H125 0.9500 . ?
C135 C145 1.455(10) . ?
C145 C155 1.456(9) . ?
O1M C1M 1.402(5) . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.460(6) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O3M C3M 1.437(5) . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
Cl1 O1P 1.354(4) . ?
Cl1 O2P 1.369(5) . ?
Cl1 O3P 1.406(5) . ?
Cl1 O4P 1.416(4) . ?
Cl2 O8P 1.390(5) . ?
Cl2 O6P 1.398(5) . ?
Cl2 O5P 1.401(4) . ?
Cl2 O7P 1.472(5) . ?
O4M C4M 1.320(13) . ?
O4M H4M 0.8400 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
C5M O5M 1.22(4) . ?
C5M H5M1 0.9800 . ?
C5M H5M2 0.9800 . ?
C5M H5M3 0.9800 . ?
O5M H5M 0.8400 . ?
O1W H1W 0.8602 . ?
O1W H2W 0.8605 . ?
O2W H4W 0.8601 . ?
O2W H3W 0.8601 . ?
O3W H6W 0.8632 . ?
O3W H5W 0.8601 . ?
O4W H7W 0.8602 . ?
O4W H8W 0.8401 . ?

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

O1A Ni1 O2M 173.29(13) . . ?
O1A Ni1 O1M 92.93(13) . . ?
O2M Ni1 O1M 80.37(12) . . ?
O1A Ni1 O14 87.75(14) . . ?
O2M Ni1 O14 93.88(13) . . ?
O1M Ni1 O14 101.35(12) . . ?
O1A Ni1 O1C 86.39(14) . . ?
O2M Ni1 O1C 92.80(13) . . ?
O1M Ni1 O1C 86.36(12) . . ?
O14 Ni1 O1C 170.55(12) . . ?
O1A Ni1 O12 80.96(13) . . ?
O2M Ni1 O12 105.72(12) . . ?
O1M Ni1 O12 173.46(13) . . ?
O14 Ni1 O12 80.83(13) . . ?
O1C Ni1 O12 90.92(13) . . ?
O1A Ni1 Ni2 82.93(11) . . ?
O2M Ni1 Ni2 91.85(9) . . ?
O1M Ni1 Ni2 43.12(9) . . ?
O14 Ni1 Ni2 142.19(9) . . ?
O1C Ni1 Ni2 44.06(9) . . ?
O12 Ni1 Ni2 132.96(9) . . ?
O17 Ni2 O1M 97.65(13) . . ?
O17 Ni2 O1C 169.35(12) . . ?
O1M Ni2 O1C 86.12(12) . . ?
O17 Ni2 N1C 96.36(14) . . ?
O1M Ni2 N1C 165.00(13) . . ?
O1C Ni2 N1C 79.15(14) . . ?
O17 Ni2 O3M 94.03(12) . . ?
O1M Ni2 O3M 82.63(12) . . ?
O1C Ni2 O3M 96.34(12) . . ?
N1C Ni2 O3M 101.71(15) . . ?
O17 Ni2 O2A 85.60(13) . . ?
O1M Ni2 O2A 88.23(13) . . ?
O1C Ni2 O2A 84.57(13) . . ?
N1C Ni2 O2A 87.54(15) . . ?
O3M Ni2 O2A 170.73(13) . . ?
O17 Ni2 Ni1 137.53(10) . . ?
O1M Ni2 Ni1 43.38(8) . . ?
O1C Ni2 Ni1 43.57(9) . . ?
N1C Ni2 Ni1 121.62(11) . . ?
O3M Ni2 Ni1 95.82(9) . . ?
O2A Ni2 Ni1 78.44(10) . . ?
O15 Ni3 O10 11.4(4) . . ?
O15 Ni3 O1A 96.7(2) . . ?
O10 Ni3 O1A 86.3(3) . . ?
O15 Ni3 N22 90.4(2) . . ?
O10 Ni3 N22 101.5(3) . . ?
O1A Ni3 N22 168.02(16) . . ?
O15 Ni3 N1A 92.3(2) . . ?
O10 Ni3 N1A 86.3(3) . . ?
O1A Ni3 N1A 80.88(15) . . ?
N22 Ni3 N1A 108.51(17) . . ?
O15 Ni3 O12 90.7(2) . . ?
O10 Ni3 O12 93.1(3) . . ?
O1A Ni3 O12 79.52(13) . . ?
N22 Ni3 O12 90.85(16) . . ?
N1A Ni3 O12 160.39(15) . . ?
O15 Ni3 O2C 177.1(2) . . ?
O10 Ni3 O2C 171.5(3) . . ?
O1A Ni3 O2C 85.74(13) . . ?
N22 Ni3 O2C 86.88(15) . . ?
N1A Ni3 O2C 89.59(15) . . ?
O12 Ni3 O2C 88.32(13) . . ?
N15 Ni4 O12 85.7(3) . . ?
N15 Ni4 O14 89.6(4) . . ?
O12 Ni4 O14 80.70(13) . . ?
N15 Ni4 N10 6.6(8) . . ?
O12 Ni4 N10 86.5(4) . . ?
O14 Ni4 N10 83.3(6) . . ?
N15 Ni4 N13 172.7(4) . . ?
O12 Ni4 N13 96.67(15) . . ?
O14 Ni4 N13 97.52(14) . . ?
N10 Ni4 N13 176.8(4) . . ?
N15 Ni4 N25 83.6(3) . . ?
O12 Ni4 N25 168.7(2) . . ?
O14 Ni4 N25 96.0(3) . . ?
N10 Ni4 N25 82.4(4) . . ?
N13 Ni4 N25 94.4(2) . . ?
N15 Ni4 N20 83.1(4) . . ?
O12 Ni4 N20 164.9(4) . . ?
O14 Ni4 N20 89.2(5) . . ?
N10 Ni4 N20 81.2(5) . . ?
N13 Ni4 N20 95.7(4) . . ?
N25 Ni4 N20 6.8(8) . . ?
N15 Ni4 N23 91.7(4) . . ?
O12 Ni4 N23 91.22(14) . . ?
O14 Ni4 N23 171.69(14) . . ?
N10 Ni4 N23 98.2(6) . . ?
N13 Ni4 N23 81.42(15) . . ?
N25 Ni4 N23 92.3(3) . . ?
N20 Ni4 N23 99.1(5) . . ?
O1M Ni5 O2M 80.45(12) . . ?
O1M Ni5 O1B 171.41(12) . . ?
O2M Ni5 O1B 91.09(12) . . ?
O1M Ni5 O11 96.77(12) . . ?
O2M Ni5 O11 89.69(12) . . ?
O1B Ni5 O11 84.60(12) . . ?
O1M Ni5 O3M 83.54(13) . . ?
O2M Ni5 O3M 104.70(12) . . ?
O1B Ni5 O3M 97.27(13) . . ?
O11 Ni5 O3M 165.41(12) . . ?
O1M Ni5 O16 106.57(12) . . ?
O2M Ni5 O16 170.17(12) . . ?
O1B Ni5 O16 82.01(13) . . ?
O11 Ni5 O16 82.73(12) . . ?
O3M Ni5 O16 83.21(12) . . ?
O1M Ni5 Ni6 97.08(9) . . ?
O2M Ni5 Ni6 43.94(9) . . ?
O1B Ni5 Ni6 77.57(10) . . ?
O11 Ni5 Ni6 47.35(8) . . ?
O3M Ni5 Ni6 147.20(8) . . ?
O16 Ni5 Ni6 127.06(9) . . ?
O13 Ni6 N14 92.31(14) . . ?
O13 Ni6 O2M 93.58(12) . . ?
N14 Ni6 O2M 89.27(14) . . ?
O13 Ni6 O2B 88.82(13) . . ?
N14 Ni6 O2B 178.29(14) . . ?
O2M Ni6 O2B 91.95(12) . . ?
O13 Ni6 O11 179.25(12) . . ?
N14 Ni6 O11 87.84(13) . . ?
O2M Ni6 O11 87.16(12) . . ?
O2B Ni6 O11 91.01(12) . . ?
O13 Ni6 N24 96.88(14) . . ?
N14 Ni6 N24 79.95(15) . . ?
O2M Ni6 N24 165.24(14) . . ?
O2B Ni6 N24 98.64(14) . . ?
O11 Ni6 N24 82.43(13) . . ?
O13 Ni6 Ni5 135.94(9) . . ?
N14 Ni6 Ni5 97.18(11) . . ?
O2M Ni6 Ni5 43.94(8) . . ?
O2B Ni6 Ni5 82.88(9) . . ?
O11 Ni6 Ni5 44.74(8) . . ?
N24 Ni6 Ni5 127.12(10) . . ?
O18 Ni7 N1B 89.77(14) . . ?
O18 Ni7 O16 91.97(13) . . ?
N1B Ni7 O16 162.44(13) . . ?
O18 Ni7 O1B 93.68(12) . . ?
N1B Ni7 O1B 81.13(13) . . ?
O16 Ni7 O1B 81.32(12) . . ?
O18 Ni7 N26 91.88(14) . . ?
N1B Ni7 N26 107.70(15) . . ?
O16 Ni7 N26 89.72(14) . . ?
O1B Ni7 N26 169.60(15) . . ?
O18 Ni7 N11 169.58(14) . . ?
N1B Ni7 N11 95.68(15) . . ?
O16 Ni7 N11 80.17(13) . . ?
O1B Ni7 N11 78.45(13) . . ?
N26 Ni7 N11 94.90(15) . . ?
N17 Ni8 O3M 88.41(14) . . ?
N17 Ni8 O16 98.48(15) . . ?
O3M Ni8 O16 84.17(12) . . ?
N17 Ni8 N18 167.95(16) . . ?
O3M Ni8 N18 103.57(14) . . ?
O16 Ni8 N18 84.23(16) . . ?
N17 Ni8 N28 96.51(16) . . ?
O3M Ni8 N28 97.22(13) . . ?
O16 Ni8 N28 164.98(15) . . ?
N18 Ni8 N28 80.90(17) . . ?
N17 Ni8 N27 79.57(15) . . ?
O3M Ni8 N27 165.05(14) . . ?
O16 Ni8 N27 88.80(13) . . ?
N18 Ni8 N27 88.78(15) . . ?
N28 Ni8 N27 92.98(14) . . ?
N11 O11 Ni5 112.3(2) . . ?
N11 O11 Ni6 114.5(2) . . ?
Ni5 O11 Ni6 87.91(11) . . ?
C141 N11 O11 113.9(4) . . ?
C141 N11 Ni7 122.6(3) . . ?
O11 N11 Ni7 114.1(3) . . ?
C151 N21 C11 115.0(4) . . ?
C71 N31 C61 113.8(5) . . ?
N21 C11 C21 119.4(5) . . ?
N21 C11 C61 120.8(5) . . ?
C21 C11 C61 119.8(5) . . ?
C31 C21 C11 121.4(6) . . ?
C31 C21 H21 119.3 . . ?
C11 C21 H21 119.3 . . ?
C21 C31 C41 118.2(6) . . ?
C21 C31 H31 120.9 . . ?
C41 C31 H31 120.9 . . ?
C51 C41 C31 122.3(6) . . ?
C51 C41 H41 118.9 . . ?
C31 C41 H41 118.9 . . ?
C41 C51 C61 120.3(6) . . ?
C41 C51 H51 119.8 . . ?
C61 C51 H51 119.8 . . ?
N31 C61 C51 118.8(6) . . ?
N31 C61 C11 123.2(5) . . ?
C51 C61 C11 117.9(6) . . ?
N31 C71 C151 123.7(5) . . ?
N31 C71 C81 128.5(5) . . ?
C151 C71 C81 107.7(5) . . ?
C91 C81 C131 120.9(5) . . ?
C91 C81 C71 130.0(5) . . ?
C131 C81 C71 109.0(5) . . ?
C101 C91 C81 118.9(5) . . ?
C101 C91 H91 120.6 . . ?
C81 C91 H91 120.6 . . ?
C91 C101 C111 119.2(5) . . ?
C91 C101 H101 120.4 . . ?
C111 C101 H101 120.4 . . ?
C121 C111 C101 122.4(5) . . ?
C121 C111 H111 118.8 . . ?
C101 C111 H111 118.8 . . ?
C111 C121 C131 117.9(5) . . ?
C111 C121 H121 121.0 . . ?
C131 C121 H121 121.0 . . ?
C121 C131 C81 120.5(5) . . ?
C121 C131 C141 130.5(5) . . ?
C81 C131 C141 108.8(5) . . ?
N11 C141 C151 122.1(5) . . ?
N11 C141 C131 132.1(5) . . ?
C151 C141 C131 105.7(4) . . ?
N21 C151 C71 123.4(5) . . ?
N21 C151 C141 127.7(5) . . ?
C71 C151 C141 108.7(5) . . ?
N12 O12 Ni4 109.8(3) . . ?
N12 O12 Ni3 123.2(3) . . ?
Ni4 O12 Ni3 115.82(16) . . ?
N12 O12 Ni1 110.3(3) . . ?
Ni4 O12 Ni1 97.39(14) . . ?
Ni3 O12 Ni1 95.78(13) . . ?
C142 N12 O12 115.1(4) . . ?
C152 N22 C12 115.1(5) . . ?
C152 N22 Ni3 114.5(4) . . ?
C12 N22 Ni3 130.1(4) . . ?
C72 N32 C62 115.4(5) . . ?
N22 C12 C22 120.5(6) . . ?
N22 C12 C62 121.1(6) . . ?
C22 C12 C62 118.3(6) . . ?
C32 C22 C12 122.0(6) . . ?
C32 C22 H22 119.0 . . ?
C12 C22 H22 119.0 . . ?
C22 C32 C42 118.8(7) . . ?
C22 C32 H32 120.6 . . ?
C42 C32 H32 120.6 . . ?
C52 C42 C32 122.4(6) . . ?
C52 C42 H42 118.8 . . ?
C32 C42 H42 118.8 . . ?
C42 C52 C62 119.0(6) . . ?
C42 C52 H52 120.5 . . ?
C62 C52 H52 120.5 . . ?
N32 C62 C52 118.0(6) . . ?
N32 C62 C12 122.7(5) . . ?
C52 C62 C12 119.3(6) . . ?
N32 C72 C82 128.8(5) . . ?
N32 C72 C152 121.5(5) . . ?
C82 C72 C152 109.7(5) . . ?
C92 C82 C132 119.8(5) . . ?
C92 C82 C72 132.0(5) . . ?
C132 C82 C72 108.2(5) . . ?
C82 C92 C102 119.3(5) . . ?
C82 C92 H92 120.4 . . ?
C102 C92 H92 120.4 . . ?
C112 C102 C92 120.8(6) . . ?
C112 C102 H102 119.6 . . ?
C92 C102 H102 119.6 . . ?
C122 C112 C102 121.4(6) . . ?
C122 C112 H112 119.3 . . ?
C102 C112 H112 119.3 . . ?
C112 C122 C132 118.4(5) . . ?
C112 C122 H122 120.8 . . ?
C132 C122 H122 120.8 . . ?
C122 C132 C82 120.1(5) . . ?
C122 C132 C142 130.7(5) . . ?
C82 C132 C142 109.0(5) . . ?
N12 C142 C152 133.8(5) . . ?
N12 C142 C132 119.3(5) . . ?
C152 C142 C132 106.5(5) . . ?
N22 C152 C72 124.1(5) . . ?
N22 C152 C142 129.6(5) . . ?
C72 C152 C142 106.3(5) . . ?
N13 O13 Ni6 121.4(3) . . ?
C143 N13 O13 114.4(4) . . ?
C143 N13 Ni4 111.0(3) . . ?
O13 N13 Ni4 134.5(3) . . ?
C153 N23 C13 113.9(4) . . ?
C153 N23 Ni4 103.3(3) . . ?
C13 N23 Ni4 142.1(4) . . ?
C73 N33 C63 113.4(5) . . ?
N23 C13 C23 120.3(5) . . ?
N23 C13 C63 120.2(5) . . ?
C23 C13 C63 119.5(5) . . ?
C33 C23 C13 120.7(6) . . ?
C33 C23 H23 119.6 . . ?
C13 C23 H23 119.6 . . ?
C23 C33 C43 120.8(6) . . ?
C23 C33 H33 119.6 . . ?
C43 C33 H33 119.6 . . ?
C53 C43 C33 120.0(6) . . ?
C53 C43 H43 120.0 . . ?
C33 C43 H43 120.0 . . ?
C43 C53 C63 121.0(6) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
N33 C63 C13 124.4(5) . . ?
N33 C63 C53 117.7(6) . . ?
C13 C63 C53 117.9(6) . . ?
N33 C73 C153 122.8(5) . . ?
N33 C73 C83 129.8(5) . . ?
C153 C73 C83 107.4(4) . . ?
C93 C83 C133 120.2(5) . . ?
C93 C83 C73 130.8(5) . . ?
C133 C83 C73 109.0(5) . . ?
C103 C93 C83 117.6(5) . . ?
C103 C93 H93 121.2 . . ?
C83 C93 H93 121.2 . . ?
C93 C103 C113 121.8(5) . . ?
C93 C103 H103 119.1 . . ?
C113 C103 H103 119.1 . . ?
C123 C113 C103 120.2(5) . . ?
C123 C113 H113 119.9 . . ?
C103 C113 H113 119.9 . . ?
C133 C123 C113 119.7(5) . . ?
C133 C123 H123 120.1 . . ?
C113 C123 H123 120.1 . . ?
C123 C133 C83 120.5(5) . . ?
C123 C133 C143 131.9(5) . . ?
C83 C133 C143 107.4(4) . . ?
N13 C143 C153 117.5(4) . . ?
N13 C143 C133 134.6(4) . . ?
C153 C143 C133 107.9(4) . . ?
N23 C153 C73 125.3(5) . . ?
N23 C153 C143 126.3(5) . . ?
C73 C153 C143 108.3(5) . . ?
N14 O14 Ni1 111.5(2) . . ?
N14 O14 Ni4 105.8(2) . . ?
Ni1 O14 Ni4 97.86(13) . . ?
C144 N14 O14 116.4(4) . . ?
C144 N14 Ni6 117.0(3) . . ?
O14 N14 Ni6 126.7(3) . . ?
C154 N24 C14 114.1(4) . . ?
C154 N24 Ni6 103.7(3) . . ?
C14 N24 Ni6 141.8(4) . . ?
C74 N34 C64 114.1(4) . . ?
C24 C14 N24 119.0(5) . . ?
C24 C14 C64 121.3(5) . . ?
N24 C14 C64 119.7(5) . . ?
C34 C24 C14 119.0(5) . . ?
C34 C24 H24 120.5 . . ?
C14 C24 H24 120.5 . . ?
C24 C34 C44 121.3(6) . . ?
C24 C34 H34 119.4 . . ?
C44 C34 H34 119.4 . . ?
C54 C44 C34 120.0(6) . . ?
C54 C44 H44 120.0 . . ?
C34 C44 H44 120.0 . . ?
C44 C54 C64 121.7(6) . . ?
C44 C54 H54 119.2 . . ?
C64 C54 H54 119.2 . . ?
N34 C64 C54 119.4(5) . . ?
N34 C64 C14 123.9(5) . . ?
C54 C64 C14 116.7(5) . . ?
N34 C74 C154 121.3(5) . . ?
N34 C74 C84 131.7(5) . . ?
C154 C74 C84 107.0(4) . . ?
C94 C84 C134 120.8(5) . . ?
C94 C84 C74 129.8(5) . . ?
C134 C84 C74 109.1(5) . . ?
C84 C94 C104 118.7(6) . . ?
C84 C94 H94 120.7 . . ?
C104 C94 H94 120.7 . . ?
C94 C104 C114 120.3(6) . . ?
C94 C104 H104 119.8 . . ?
C114 C104 H104 119.8 . . ?
C124 C114 C104 121.1(6) . . ?
C124 C114 H114 119.4 . . ?
C104 C114 H114 119.4 . . ?
C134 C124 C114 118.3(6) . . ?
C134 C124 H124 120.9 . . ?
C114 C124 H124 120.9 . . ?
C124 C134 C84 120.7(5) . . ?
C124 C134 C144 130.4(5) . . ?
C84 C134 C144 108.8(5) . . ?
N14 C144 C134 139.6(5) . . ?
N14 C144 C154 113.3(5) . . ?
C134 C144 C154 107.0(4) . . ?
N24 C154 C74 126.8(5) . . ?
N24 C154 C144 125.2(4) . . ?
C74 C154 C144 108.0(5) . . ?
N16 O16 Ni7 126.4(3) . . ?
N16 O16 Ni8 106.9(3) . . ?
Ni7 O16 Ni8 116.21(16) . . ?
N16 O16 Ni5 111.8(3) . . ?
Ni7 O16 Ni5 94.81(13) . . ?
Ni8 O16 Ni5 95.27(13) . . ?
C156 N26 C16 115.5(4) . . ?
C156 N26 Ni7 115.9(3) . . ?
C16 N26 Ni7 128.6(3) . . ?
C146 N16 O16 114.6(4) . . ?
C76 N36 C66 113.9(5) . . ?
N26 C16 C26 119.9(5) . . ?
N26 C16 C66 120.5(5) . . ?
C26 C16 C66 119.6(5) . . ?
C36 C26 C16 120.1(5) . . ?
C36 C26 H26 120.0 . . ?
C16 C26 H26 120.0 . . ?
C26 C36 C46 120.5(6) . . ?
C26 C36 H36 119.7 . . ?
C46 C36 H36 119.7 . . ?
C56 C46 C36 120.2(6) . . ?
C56 C46 H46 119.9 . . ?
C36 C46 H46 119.9 . . ?
C46 C56 C66 121.0(6) . . ?
C46 C56 H56 119.5 . . ?
C66 C56 H56 119.5 . . ?
N36 C66 C56 118.2(5) . . ?
N36 C66 C16 123.2(5) . . ?
C56 C66 C16 118.5(5) . . ?
N36 C76 C156 124.7(5) . . ?
N36 C76 C86 127.9(5) . . ?
C156 C76 C86 107.4(5) . . ?
C96 C86 C136 120.4(5) . . ?
C96 C86 C76 130.6(5) . . ?
C136 C86 C76 108.8(5) . . ?
C106 C96 C86 117.6(6) . . ?
C106 C96 H96 121.2 . . ?
C86 C96 H96 121.2 . . ?
C96 C106 C116 122.1(6) . . ?
C96 C106 H106 119.0 . . ?
C116 C106 H106 119.0 . . ?
C106 C116 C126 120.8(6) . . ?
C106 C116 H116 119.6 . . ?
C126 C116 H116 119.6 . . ?
C136 C126 C116 118.1(5) . . ?
C136 C126 H126 120.9 . . ?
C116 C126 H126 120.9 . . ?
C126 C136 C86 120.8(5) . . ?
C126 C136 C146 130.9(5) . . ?
C86 C136 C146 108.0(5) . . ?
N16 C146 C156 133.3(5) . . ?
N16 C146 C136 118.1(5) . . ?
C156 C146 C136 107.6(4) . . ?
N26 C156 C76 121.9(5) . . ?
N26 C156 C146 130.4(4) . . ?
C76 C156 C146 107.7(4) . . ?
N17 O17 Ni2 115.9(3) . . ?
C147 N17 O17 117.1(4) . . ?
C147 N17 Ni8 115.1(3) . . ?
O17 N17 Ni8 127.8(3) . . ?
C157 N27 C17 112.3(4) . . ?
C157 N27 Ni8 102.5(3) . . ?
C17 N27 Ni8 144.5(4) . . ?
C77 N37 C67 114.4(4) . . ?
N27 C17 C27 120.4(5) . . ?
N27 C17 C67 122.2(5) . . ?
C27 C17 C67 117.4(5) . . ?
C37 C27 C17 121.5(5) . . ?
C37 C27 H27 119.2 . . ?
C17 C27 H27 119.2 . . ?
C27 C37 C47 120.2(5) . . ?
C27 C37 H37 119.9 . . ?
C47 C37 H37 119.9 . . ?
C57 C47 C37 119.6(5) . . ?
C57 C47 H47 120.2 . . ?
C37 C47 H47 120.2 . . ?
C47 C57 C67 121.5(5) . . ?
C47 C57 H57 119.2 . . ?
C67 C57 H57 119.2 . . ?
N37 C67 C57 117.8(5) . . ?
N37 C67 C17 122.6(5) . . ?
C57 C67 C17 119.6(5) . . ?
N37 C77 C157 122.2(5) . . ?
N37 C77 C87 131.0(5) . . ?
C157 C77 C87 106.8(4) . . ?
C97 C87 C137 119.9(5) . . ?
C97 C87 C77 130.2(5) . . ?
C137 C87 C77 109.9(4) . . ?
C107 C97 C87 120.0(5) . . ?
C107 C97 H97 120.0 . . ?
C87 C97 H97 120.0 . . ?
C97 C107 C117 120.5(6) . . ?
C97 C107 H107 119.7 . . ?
C117 C107 H107 119.7 . . ?
C127 C117 C107 120.8(6) . . ?
C127 C117 H117 119.6 . . ?
C107 C117 H117 119.6 . . ?
C137 C127 C117 118.1(5) . . ?
C137 C127 H127 121.0 . . ?
C117 C127 H127 121.0 . . ?
C127 C137 C87 120.7(5) . . ?
C127 C137 C147 131.7(5) . . ?
C87 C137 C147 107.7(5) . . ?
N17 C147 C157 117.3(5) . . ?
N17 C147 C137 135.1(5) . . ?
C157 C147 C137 107.3(4) . . ?
N27 C157 C77 126.3(5) . . ?
N27 C157 C147 125.4(5) . . ?
C77 C157 C147 108.3(5) . . ?
N18 O18 Ni7 116.0(3) . . ?
C148 N18 O18 117.6(4) . . ?
C148 N18 Ni8 112.0(4) . . ?
O18 N18 Ni8 128.9(3) . . ?
C158 N28 C18 113.6(4) . . ?
C158 N28 Ni8 105.7(3) . . ?
C18 N28 Ni8 140.6(3) . . ?
C78 N38 C68 112.4(4) . . ?
C28 C18 C68 121.3(5) . . ?
C28 C18 N28 119.3(5) . . ?
C68 C18 N28 119.5(5) . . ?
C38 C28 C18 119.8(5) . . ?
C38 C28 H28 120.1 . . ?
C18 C28 H28 120.1 . . ?
C28 C38 C48 120.8(5) . . ?
C28 C38 H38 119.6 . . ?
C48 C38 H38 119.6 . . ?
C38 C48 C58 120.7(5) . . ?
C38 C48 H48 119.7 . . ?
C58 C48 H48 119.7 . . ?
C48 C58 C68 120.0(5) . . ?
C48 C58 H58 120.0 . . ?
C68 C58 H58 120.0 . . ?
N38 C68 C18 125.4(5) . . ?
N38 C68 C58 117.2(5) . . ?
C18 C68 C58 117.4(5) . . ?
N38 C78 C158 123.3(5) . . ?
N38 C78 C88 130.5(5) . . ?
C158 C78 C88 106.2(5) . . ?
C98 C88 C138 120.2(5) . . ?
C98 C88 C78 131.4(5) . . ?
C138 C88 C78 108.4(4) . . ?
C88 C98 C108 118.7(5) . . ?
C88 C98 H98 120.7 . . ?
C108 C98 H98 120.7 . . ?
C98 C108 C118 121.7(5) . . ?
C98 C108 H108 119.1 . . ?
C118 C108 H108 119.1 . . ?
C128 C118 C108 119.7(5) . . ?
C128 C118 H118 120.1 . . ?
C108 C118 H118 120.1 . . ?
C118 C128 C138 119.1(5) . . ?
C118 C128 H128 120.4 . . ?
C138 C128 H128 120.4 . . ?
C128 C138 C88 120.5(5) . . ?
C128 C138 C148 130.9(5) . . ?
C88 C138 C148 108.6(4) . . ?
N18 C148 C158 115.6(5) . . ?
N18 C148 C138 138.0(5) . . ?
C158 C148 C138 106.5(5) . . ?
N28 C158 C78 125.4(5) . . ?
N28 C158 C148 124.4(5) . . ?
C78 C158 C148 110.2(5) . . ?
C2A N1A Ni3 109.4(3) . . ?
C2A N1A H1A1 109.8 . . ?
Ni3 N1A H1A1 109.8 . . ?
C2A N1A H1A2 109.8 . . ?
Ni3 N1A H1A2 109.8 . . ?
H1A1 N1A H1A2 108.2 . . ?
C1A O1A Ni1 125.8(4) . . ?
C1A O1A Ni3 107.7(3) . . ?
Ni1 O1A Ni3 100.18(15) . . ?
C1A O2A Ni2 124.0(3) . . ?
O2A C1A O1A 128.4(5) . . ?
O2A C1A C2A 120.8(6) . . ?
O1A C1A C2A 110.8(6) . . ?
C4A C2A C3A 112.1(5) . . ?
C4A C2A N1A 108.5(5) . . ?
C3A C2A N1A 111.8(5) . . ?
C4A C2A C1A 106.9(5) . . ?
C3A C2A C1A 113.1(5) . . ?
N1A C2A C1A 104.1(4) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2B N1B Ni7 109.6(3) . . ?
C2B N1B H1B1 109.7 . . ?
Ni7 N1B H1B1 109.7 . . ?
C2B N1B H1B2 109.7 . . ?
Ni7 N1B H1B2 109.7 . . ?
H1B1 N1B H1B2 108.2 . . ?
C1B O1B Ni5 129.9(3) . . ?
C1B O1B Ni7 102.7(3) . . ?
Ni5 O1B Ni7 96.15(13) . . ?
C1B O2B Ni6 123.4(3) . . ?
O2B C1B O1B 124.6(4) . . ?
O2B C1B C2B 121.6(4) . . ?
O1B C1B C2B 113.8(4) . . ?
N1B C2B C1B 102.6(4) . . ?
N1B C2B C3B 108.4(4) . . ?
C1B C2B C3B 108.7(4) . . ?
N1B C2B C4B 111.1(4) . . ?
C1B C2B C4B 113.8(4) . . ?
C3B C2B C4B 111.8(4) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C2C N1C Ni2 111.0(3) . . ?
C2C N1C H1C1 109.4 . . ?
Ni2 N1C H1C1 109.4 . . ?
C2C N1C H1C2 109.4 . . ?
Ni2 N1C H1C2 109.4 . . ?
H1C1 N1C H1C2 108.0 . . ?
C1C O1C Ni1 127.4(3) . . ?
C1C O1C Ni2 107.9(3) . . ?
Ni1 O1C Ni2 92.37(12) . . ?
C1C O2C Ni3 127.5(3) . . ?
O2C C1C O1C 125.0(5) . . ?
O2C C1C C2C 119.7(4) . . ?
N1C C2C C4C 108.9(4) . . ?
N1C C2C C3C 108.5(4) . . ?
C4C C2C C3C 111.7(4) . . ?
N1C C2C C1C 107.7(4) . . ?
C4C C2C C1C 112.5(4) . . ?
C3C C2C C1C 107.4(4) . . ?
C2C C3C H3C1 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
C2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C2C C4C H4C1 109.5 . . ?
C2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
N10 O10 Ni3 114.3(9) . . ?
O10 N10 C140 117.9(14) . . ?
O10 N10 Ni4 130.1(11) . . ?
C140 N10 Ni4 111.7(9) . . ?
C150 N20 C10 113.7(12) . . ?
C150 N20 Ni4 105.1(9) . . ?
C10 N20 Ni4 141.2(10) . . ?
C70 N30 C60 113.7(12) . . ?
N20 C10 C20 118.0(12) . . ?
N20 C10 C60 120.9(11) . . ?
C20 C10 C60 120.3(11) . . ?
C30 C20 C10 119.1(14) . . ?
C30 C20 H20 120.5 . . ?
C10 C20 H20 120.5 . . ?
C40 C30 C20 118.5(14) . . ?
C40 C30 H30 120.8 . . ?
C20 C30 H30 120.8 . . ?
C50 C40 C30 123.4(14) . . ?
C50 C40 H40 118.3 . . ?
C30 C40 H40 118.3 . . ?
C40 C50 C60 115.6(13) . . ?
C40 C50 H50 122.2 . . ?
C60 C50 H50 122.2 . . ?
N30 C60 C10 122.7(11) . . ?
N30 C60 C50 119.2(12) . . ?
C10 C60 C50 115.8(11) . . ?
N30 C70 C150 124.0(11) . . ?
N30 C70 C80 129.6(12) . . ?
C150 C70 C80 105.6(10) . . ?
C90 C80 C130 122.4(11) . . ?
C90 C80 C70 127.8(11) . . ?
C130 C80 C70 109.5(10) . . ?
C100 C90 C80 114.7(13) . . ?
C100 C90 H90 122.6 . . ?
C80 C90 H90 122.6 . . ?
C90 C100 C110 123.1(13) . . ?
C90 C100 H100 118.4 . . ?
C110 C100 H100 118.4 . . ?
C120 C110 C100 121.0(14) . . ?
C120 C110 H110 119.5 . . ?
C100 C110 H110 119.5 . . ?
C110 C120 C130 118.9(13) . . ?
C110 C120 H120 120.5 . . ?
C130 C120 H120 120.5 . . ?
C120 C130 C80 119.7(11) . . ?
C120 C130 C140 132.3(12) . . ?
C80 C130 C140 107.1(10) . . ?
N10 C140 C150 116.9(12) . . ?
N10 C140 C130 135.9(13) . . ?
C150 C140 C130 107.2(10) . . ?
N20 C150 C70 124.8(12) . . ?
N20 C150 C140 124.7(12) . . ?
C70 C150 C140 110.2(11) . . ?
N15 O15 Ni3 116.2(6) . . ?
O15 N15 C145 118.3(9) . . ?
O15 N15 Ni4 129.3(7) . . ?
C145 N15 Ni4 111.6(6) . . ?
C155 N25 C15 114.0(8) . . ?
C155 N25 Ni4 103.4(6) . . ?
C15 N25 Ni4 142.6(6) . . ?
C75 N35 C65 115.0(8) . . ?
N25 C15 C25 120.6(8) . . ?
N25 C15 C65 120.2(7) . . ?
C25 C15 C65 118.8(8) . . ?
C35 C25 C15 119.7(9) . . ?
C35 C25 H25 120.2 . . ?
C15 C25 H25 120.2 . . ?
C25 C35 C45 121.1(8) . . ?
C25 C35 H35 119.4 . . ?
C45 C35 H35 119.4 . . ?
C55 C45 C35 121.2(9) . . ?
C55 C45 H45 119.4 . . ?
C35 C45 H45 119.4 . . ?
C45 C55 C65 119.5(9) . . ?
C45 C55 H55 120.2 . . ?
C65 C55 H55 120.2 . . ?
N35 C65 C15 122.5(8) . . ?
N35 C65 C55 119.0(8) . . ?
C15 C65 C55 117.5(8) . . ?
N35 C75 C155 122.1(8) . . ?
N35 C75 C85 130.7(9) . . ?
C155 C75 C85 107.0(7) . . ?
C95 C85 C135 119.7(7) . . ?
C95 C85 C75 130.8(8) . . ?
C135 C85 C75 109.1(7) . . ?
C85 C95 C105 119.4(9) . . ?
C85 C95 H95 120.3 . . ?
C105 C95 H95 120.3 . . ?
C95 C105 C115 120.0(9) . . ?
C95 C105 H105 120.0 . . ?
C115 C105 H105 120.0 . . ?
C125 C115 C105 122.3(9) . . ?
C125 C115 H115 118.8 . . ?
C105 C115 H115 118.8 . . ?
C115 C125 C135 117.9(8) . . ?
C115 C125 H125 121.1 . . ?
C135 C125 H125 121.1 . . ?
C125 C135 C85 120.5(7) . . ?
C125 C135 C145 132.7(8) . . ?
C85 C135 C145 106.8(7) . . ?
N15 C145 C135 135.8(8) . . ?
N15 C145 C155 115.8(8) . . ?
C135 C145 C155 108.4(7) . . ?
N25 C155 C75 125.8(8) . . ?
N25 C155 C145 125.3(8) . . ?
C75 C155 C145 108.7(7) . . ?
C1M O1M Ni5 123.5(3) . . ?
C1M O1M Ni2 119.6(3) . . ?
Ni5 O1M Ni2 98.40(13) . . ?
C1M O1M Ni1 116.9(3) . . ?
Ni5 O1M Ni1 98.98(13) . . ?
Ni2 O1M Ni1 93.50(12) . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M Ni1 117.1(3) . . ?
C2M O2M Ni5 117.3(3) . . ?
Ni1 O2M Ni5 99.90(13) . . ?
C2M O2M Ni6 113.1(3) . . ?
Ni1 O2M Ni6 114.17(15) . . ?
Ni5 O2M Ni6 92.12(12) . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C3M O3M Ni8 114.6(3) . . ?
C3M O3M Ni5 117.3(3) . . ?
Ni8 O3M Ni5 97.34(13) . . ?
C3M O3M Ni2 116.9(3) . . ?
Ni8 O3M Ni2 112.98(14) . . ?
Ni5 O3M Ni2 94.60(13) . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
O1P Cl1 O2P 109.1(3) . . ?
O1P Cl1 O3P 114.7(4) . . ?
O2P Cl1 O3P 108.9(4) . . ?
O1P Cl1 O4P 108.6(3) . . ?
O2P Cl1 O4P 108.7(4) . . ?
O3P Cl1 O4P 106.7(3) . . ?
O8P Cl2 O6P 113.4(4) . . ?
O8P Cl2 O5P 115.7(4) . . ?
O6P Cl2 O5P 112.5(3) . . ?
O8P Cl2 O7P 102.5(4) . . ?
O6P Cl2 O7P 107.7(4) . . ?
O5P Cl2 O7P 103.7(3) . . ?
C4M O4M H4M 109.5 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
O5M C5M H5M1 109.5 . . ?
O5M C5M H5M2 109.5 . . ?
H5M1 C5M H5M2 109.5 . . ?
O5M C5M H5M3 109.5 . . ?
H5M1 C5M H5M3 109.5 . . ?
H5M2 C5M H5M3 109.5 . . ?
C5M O5M H5M 109.5 . . ?
H1W O1W H2W 109.2 . . ?
H4W O2W H3W 110.4 . . ?
H6W O3W H5W 108.5 . . ?
H7W O4W H8W 109.1 . . ?

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



Ni5 O11 N11 C141 -152.5(3) . . . . ?
Ni6 O11 N11 C141 109.2(3) . . . . ?
Ni5 O11 N11 Ni7 -4.9(3) . . . . ?
Ni6 O11 N11 Ni7 -103.2(2) . . . . ?
O18 Ni7 N11 C141 147.3(7) . . . . ?
N1B Ni7 N11 C141 -91.4(4) . . . . ?
O16 Ni7 N11 C141 105.8(4) . . . . ?
O1B Ni7 N11 C141 -171.1(4) . . . . ?
N26 Ni7 N11 C141 17.0(4) . . . . ?
O18 Ni7 N11 O11 2.9(9) . . . . ?
N1B Ni7 N11 O11 124.2(3) . . . . ?
O16 Ni7 N11 O11 -38.6(2) . . . . ?
O1B Ni7 N11 O11 44.5(2) . . . . ?
N26 Ni7 N11 O11 -127.5(3) . . . . ?
C151 N21 C11 C21 -178.4(5) . . . . ?
C151 N21 C11 C61 -0.3(7) . . . . ?
N21 C11 C21 C31 179.6(5) . . . . ?
C61 C11 C21 C31 1.5(9) . . . . ?
C11 C21 C31 C41 0.7(10) . . . . ?
C21 C31 C41 C51 -2.5(11) . . . . ?
C31 C41 C51 C61 2.0(11) . . . . ?
C71 N31 C61 C51 -179.1(5) . . . . ?
C71 N31 C61 C11 3.7(8) . . . . ?
C41 C51 C61 N31 -177.1(6) . . . . ?
C41 C51 C61 C11 0.2(10) . . . . ?
N21 C11 C61 N31 -2.7(8) . . . . ?
C21 C11 C61 N31 175.3(5) . . . . ?
N21 C11 C61 C51 -179.9(5) . . . . ?
C21 C11 C61 C51 -1.9(8) . . . . ?
C61 N31 C71 C151 -2.0(8) . . . . ?
C61 N31 C71 C81 -177.2(5) . . . . ?
N31 C71 C81 C91 -5.9(10) . . . . ?
C151 C71 C81 C91 178.3(5) . . . . ?
N31 C71 C81 C131 176.6(5) . . . . ?
C151 C71 C81 C131 0.8(6) . . . . ?
C131 C81 C91 C101 0.5(8) . . . . ?
C71 C81 C91 C101 -176.7(6) . . . . ?
C81 C91 C101 C111 2.4(9) . . . . ?
C91 C101 C111 C121 -4.0(9) . . . . ?
C101 C111 C121 C131 2.3(8) . . . . ?
C111 C121 C131 C81 0.7(8) . . . . ?
C111 C121 C131 C141 175.4(5) . . . . ?
C91 C81 C131 C121 -2.1(8) . . . . ?
C71 C81 C131 C121 175.6(5) . . . . ?
C91 C81 C131 C141 -177.9(5) . . . . ?
C71 C81 C131 C141 -0.1(6) . . . . ?
O11 N11 C141 C151 -166.9(4) . . . . ?
Ni7 N11 C141 C151 48.6(6) . . . . ?
O11 N11 C141 C131 15.0(7) . . . . ?
Ni7 N11 C141 C131 -129.5(5) . . . . ?
C121 C131 C141 N11 2.6(9) . . . . ?
C81 C131 C141 N11 177.8(5) . . . . ?
C121 C131 C141 C151 -175.7(5) . . . . ?
C81 C131 C141 C151 -0.6(5) . . . . ?
C11 N21 C151 C71 2.1(7) . . . . ?
C11 N21 C151 C141 177.6(5) . . . . ?
N31 C71 C151 N21 -1.0(8) . . . . ?
C81 C71 C151 N21 175.1(5) . . . . ?
N31 C71 C151 C141 -177.2(5) . . . . ?
C81 C71 C151 C141 -1.1(5) . . . . ?
N11 C141 C151 N21 6.5(8) . . . . ?
C131 C141 C151 N21 -175.0(5) . . . . ?
N11 C141 C151 C71 -177.5(4) . . . . ?
C131 C141 C151 C71 1.0(5) . . . . ?
N15 Ni4 O12 N12 141.5(4) . . . . ?
O14 Ni4 O12 N12 -128.1(3) . . . . ?
N10 Ni4 O12 N12 148.1(6) . . . . ?
N13 Ni4 O12 N12 -31.6(3) . . . . ?
N25 Ni4 O12 N12 158.4(16) . . . . ?
N20 Ni4 O12 N12 -176.4(18) . . . . ?
N23 Ni4 O12 N12 49.9(3) . . . . ?
N23 Ni4 O12 Ni1 164.66(15) . . . . ?
O15 Ni3 O12 N12 -130.7(4) . . . . ?
O10 Ni3 O12 N12 -141.8(4) . . . . ?
O1A Ni3 O12 N12 132.6(3) . . . . ?
N22 Ni3 O12 N12 -40.2(3) . . . . ?
N1A Ni3 O12 N12 130.7(5) . . . . ?
O2C Ni3 O12 N12 46.6(3) . . . . ?
O2M Ni1 O12 N12 36.6(3) . . . . ?
O14 Ni1 O12 N12 128.0(3) . . . . ?
O1C Ni1 O12 N12 -56.6(3) . . . . ?
Ni2 Ni1 O12 N12 -71.4(3) . . . . ?
Ni4 O12 N12 C142 -111.7(4) . . . . ?
Ni3 O12 N12 C142 30.3(6) . . . . ?
Ni1 O12 N12 C142 142.1(4) . . . . ?
O15 Ni3 N22 C152 117.2(4) . . . . ?
O10 Ni3 N22 C152 119.8(5) . . . . ?
O1A Ni3 N22 C152 -9.7(10) . . . . ?
N1A Ni3 N22 C152 -150.3(4) . . . . ?
O12 Ni3 N22 C152 26.5(4) . . . . ?
O2C Ni3 N22 C152 -61.8(4) . . . . ?
O15 Ni3 N22 C12 -69.8(5) . . . . ?
O10 Ni3 N22 C12 -67.2(6) . . . . ?
O1A Ni3 N22 C12 163.3(6) . . . . ?
N1A Ni3 N22 C12 22.7(5) . . . . ?
O12 Ni3 N22 C12 -160.5(5) . . . . ?
O2C Ni3 N22 C12 111.2(5) . . . . ?
C152 N22 C12 C22 -177.1(6) . . . . ?
Ni3 N22 C12 C22 9.9(9) . . . . ?
C152 N22 C12 C62 0.7(8) . . . . ?
Ni3 N22 C12 C62 -172.2(4) . . . . ?
N22 C12 C22 C32 -178.9(7) . . . . ?
C62 C12 C22 C32 3.2(10) . . . . ?
C12 C22 C32 C42 -3.6(12) . . . . ?
C22 C32 C42 C52 1.1(13) . . . . ?
C32 C42 C52 C62 1.6(12) . . . . ?
C72 N32 C62 C52 178.0(6) . . . . ?
C72 N32 C62 C12 -1.8(8) . . . . ?
C42 C52 C62 N32 178.2(6) . . . . ?
C42 C52 C62 C12 -1.9(10) . . . . ?
N22 C12 C62 N32 1.5(9) . . . . ?
C22 C12 C62 N32 179.4(6) . . . . ?
N22 C12 C62 C52 -178.3(5) . . . . ?
C22 C12 C62 C52 -0.4(9) . . . . ?
C62 N32 C72 C82 179.2(6) . . . . ?
C62 N32 C72 C152 0.1(8) . . . . ?
N32 C72 C82 C92 -1.0(11) . . . . ?
C152 C72 C82 C92 178.2(6) . . . . ?
N32 C72 C82 C132 179.5(6) . . . . ?
C152 C72 C82 C132 -1.2(6) . . . . ?
C132 C82 C92 C102 -0.5(9) . . . . ?
C72 C82 C92 C102 -179.9(6) . . . . ?
C82 C92 C102 C112 -3.3(10) . . . . ?
C92 C102 C112 C122 5.0(11) . . . . ?
C102 C112 C122 C132 -2.8(10) . . . . ?
C112 C122 C132 C82 -0.9(9) . . . . ?
C112 C122 C132 C142 -175.1(6) . . . . ?
C92 C82 C132 C122 2.6(9) . . . . ?
C72 C82 C132 C122 -177.9(5) . . . . ?
C92 C82 C132 C142 177.9(5) . . . . ?
C72 C82 C132 C142 -2.5(6) . . . . ?
O12 N12 C142 C152 0.6(9) . . . . ?
O12 N12 C142 C132 172.1(4) . . . . ?
C122 C132 C142 N12 6.3(9) . . . . ?
C82 C132 C142 N12 -168.4(5) . . . . ?
C122 C132 C142 C152 179.9(6) . . . . ?
C82 C132 C142 C152 5.2(6) . . . . ?
C12 N22 C152 C72 -2.5(8) . . . . ?
Ni3 N22 C152 C72 171.6(4) . . . . ?
C12 N22 C152 C142 175.7(5) . . . . ?
Ni3 N22 C152 C142 -10.3(7) . . . . ?
N32 C72 C152 N22 2.3(9) . . . . ?
C82 C72 C152 N22 -177.0(5) . . . . ?
N32 C72 C152 C142 -176.3(5) . . . . ?
C82 C72 C152 C142 4.5(6) . . . . ?
N12 C142 C152 N22 -11.9(11) . . . . ?
C132 C142 C152 N22 175.8(5) . . . . ?
N12 C142 C152 C72 166.5(6) . . . . ?
C132 C142 C152 C72 -5.8(6) . . . . ?
N14 Ni6 O13 N13 -30.7(3) . . . . ?
O2M Ni6 O13 N13 58.7(3) . . . . ?
O2B Ni6 O13 N13 150.6(3) . . . . ?
N24 Ni6 O13 N13 -110.9(3) . . . . ?
Ni5 Ni6 O13 N13 72.1(3) . . . . ?
Ni6 O13 N13 C143 -161.4(3) . . . . ?
Ni6 O13 N13 Ni4 17.2(5) . . . . ?
O12 Ni4 N13 C143 85.8(4) . . . . ?
O14 Ni4 N13 C143 167.2(3) . . . . ?
N25 Ni4 N13 C143 -96.2(5) . . . . ?
N20 Ni4 N13 C143 -102.9(6) . . . . ?
N23 Ni4 N13 C143 -4.5(3) . . . . ?
O12 Ni4 N13 O13 -92.8(4) . . . . ?
O14 Ni4 N13 O13 -11.4(4) . . . . ?
N25 Ni4 N13 O13 85.2(5) . . . . ?
N20 Ni4 N13 O13 78.5(7) . . . . ?
N23 Ni4 N13 O13 176.9(4) . . . . ?
N15 Ni4 N23 C153 -176.8(4) . . . . ?
O12 Ni4 N23 C153 -91.1(3) . . . . ?
N10 Ni4 N23 C153 -177.8(5) . . . . ?
N13 Ni4 N23 C153 5.4(3) . . . . ?
N25 Ni4 N23 C153 99.6(4) . . . . ?
N20 Ni4 N23 C153 99.9(5) . . . . ?
N15 Ni4 N23 C13 -7.4(6) . . . . ?
O12 Ni4 N23 C13 78.3(6) . . . . ?
N10 Ni4 N23 C13 -8.3(7) . . . . ?
N13 Ni4 N23 C13 174.9(6) . . . . ?
N25 Ni4 N23 C13 -91.0(6) . . . . ?
N20 Ni4 N23 C13 -90.7(7) . . . . ?
C153 N23 C13 C23 179.5(5) . . . . ?
Ni4 N23 C13 C23 10.8(9) . . . . ?
C153 N23 C13 C63 0.2(7) . . . . ?
Ni4 N23 C13 C63 -168.5(4) . . . . ?
N23 C13 C23 C33 179.8(5) . . . . ?
C63 C13 C23 C33 -0.9(9) . . . . ?
C13 C23 C33 C43 0.9(11) . . . . ?
C23 C33 C43 C53 -0.8(12) . . . . ?
C33 C43 C53 C63 0.7(11) . . . . ?
C73 N33 C63 C13 0.3(8) . . . . ?
C73 N33 C63 C53 -179.8(5) . . . . ?
N23 C13 C63 N33 0.0(9) . . . . ?
C23 C13 C63 N33 -179.3(5) . . . . ?
N23 C13 C63 C53 -179.9(5) . . . . ?
C23 C13 C63 C53 0.8(9) . . . . ?
C43 C53 C63 N33 179.4(6) . . . . ?
C43 C53 C63 C13 -0.7(10) . . . . ?
C63 N33 C73 C153 -0.7(8) . . . . ?
C63 N33 C73 C83 179.2(6) . . . . ?
N33 C73 C83 C93 -3.2(11) . . . . ?
C153 C73 C83 C93 176.7(6) . . . . ?
N33 C73 C83 C133 179.0(6) . . . . ?
C153 C73 C83 C133 -1.1(7) . . . . ?
C133 C83 C93 C103 0.3(9) . . . . ?
C73 C83 C93 C103 -177.3(6) . . . . ?
C83 C93 C103 C113 0.4(10) . . . . ?
C93 C103 C113 C123 -0.5(10) . . . . ?
C103 C113 C123 C133 -0.1(9) . . . . ?
C113 C123 C133 C83 0.7(9) . . . . ?
C113 C123 C133 C143 174.9(6) . . . . ?
C93 C83 C133 C123 -0.8(9) . . . . ?
C73 C83 C133 C123 177.2(5) . . . . ?
C93 C83 C133 C143 -176.3(5) . . . . ?
C73 C83 C133 C143 1.7(6) . . . . ?
O13 N13 C143 C153 -178.5(4) . . . . ?
Ni4 N13 C143 C153 2.6(6) . . . . ?
O13 N13 C143 C133 5.8(8) . . . . ?
Ni4 N13 C143 C133 -173.1(5) . . . . ?
C123 C133 C143 N13 -0.5(11) . . . . ?
C83 C133 C143 N13 174.3(6) . . . . ?
C123 C133 C143 C153 -176.5(6) . . . . ?
C83 C133 C143 C153 -1.7(6) . . . . ?
C13 N23 C153 C73 -0.7(8) . . . . ?
Ni4 N23 C153 C73 172.3(5) . . . . ?
C13 N23 C153 C143 -179.4(5) . . . . ?
Ni4 N23 C153 C143 -6.5(6) . . . . ?
N33 C73 C153 N23 1.0(9) . . . . ?
C83 C73 C153 N23 -179.0(5) . . . . ?
N33 C73 C153 C143 179.9(5) . . . . ?
C83 C73 C153 C143 0.0(6) . . . . ?
N13 C143 C153 N23 3.2(8) . . . . ?
C133 C143 C153 N23 -180.0(5) . . . . ?
N13 C143 C153 C73 -175.7(5) . . . . ?
C133 C143 C153 C73 1.1(6) . . . . ?
O1A Ni1 O14 N14 154.9(3) . . . . ?
O2M Ni1 O14 N14 -18.6(3) . . . . ?
O1M Ni1 O14 N14 62.3(3) . . . . ?
Ni4 O14 N14 C144 101.2(4) . . . . ?
Ni1 O14 N14 Ni6 25.8(4) . . . . ?
Ni4 O14 N14 Ni6 -79.6(3) . . . . ?
O13 Ni6 N14 C144 -104.7(3) . . . . ?
O2M Ni6 N14 C144 161.8(3) . . . . ?
O11 Ni6 N14 C144 74.6(3) . . . . ?
N24 Ni6 N14 C144 -8.1(3) . . . . ?
Ni5 Ni6 N14 C144 118.4(3) . . . . ?
O13 Ni6 N14 O14 76.1(3) . . . . ?
O2M Ni6 N14 O14 -17.4(3) . . . . ?
O11 Ni6 N14 O14 -104.6(3) . . . . ?
N24 Ni6 N14 O14 172.7(3) . . . . ?
Ni5 Ni6 N14 O14 -60.8(3) . . . . ?
O13 Ni6 N24 C154 98.4(3) . . . . ?
N14 Ni6 N24 C154 7.3(3) . . . . ?
O2M Ni6 N24 C154 -36.4(7) . . . . ?
O2B Ni6 N24 C154 -171.8(3) . . . . ?
O11 Ni6 N24 C154 -81.9(3) . . . . ?
Ni5 Ni6 N24 C154 -84.2(3) . . . . ?
O13 Ni6 N24 C14 -90.3(5) . . . . ?
N14 Ni6 N24 C14 178.6(5) . . . . ?
O2M Ni6 N24 C14 134.9(5) . . . . ?
O2B Ni6 N24 C14 -0.4(5) . . . . ?
O11 Ni6 N24 C14 89.4(5) . . . . ?
Ni5 Ni6 N24 C14 87.1(5) . . . . ?
C154 N24 C14 C24 177.0(4) . . . . ?
Ni6 N24 C14 C24 6.2(7) . . . . ?
C154 N24 C14 C64 -2.5(6) . . . . ?
Ni6 N24 C14 C64 -173.3(4) . . . . ?
N24 C14 C24 C34 -179.2(4) . . . . ?
C64 C14 C24 C34 0.2(7) . . . . ?
C14 C24 C34 C44 -2.5(8) . . . . ?
C24 C34 C44 C54 2.6(9) . . . . ?
C34 C44 C54 C64 -0.4(9) . . . . ?
C74 N34 C64 C54 -178.2(5) . . . . ?
C74 N34 C64 C14 -0.1(7) . . . . ?
C44 C54 C64 N34 176.5(5) . . . . ?
C44 C54 C64 C14 -1.8(8) . . . . ?
C24 C14 C64 N34 -176.3(5) . . . . ?
N24 C14 C64 N34 3.2(7) . . . . ?
C24 C14 C64 C54 1.8(7) . . . . ?
N24 C14 C64 C54 -178.7(4) . . . . ?
C64 N34 C74 C154 -3.2(7) . . . . ?
C64 N34 C74 C84 -179.4(5) . . . . ?
N34 C74 C84 C94 -10.0(10) . . . . ?
C154 C74 C84 C94 173.4(5) . . . . ?
N34 C74 C84 C134 176.3(5) . . . . ?
C154 C74 C84 C134 -0.3(6) . . . . ?
C134 C84 C94 C104 -3.7(9) . . . . ?
C74 C84 C94 C104 -176.7(6) . . . . ?
C84 C94 C104 C114 4.6(10) . . . . ?
C94 C104 C114 C124 -3.3(11) . . . . ?
C104 C114 C124 C134 1.0(10) . . . . ?
C114 C124 C134 C84 -0.1(9) . . . . ?
C114 C124 C134 C144 175.2(6) . . . . ?
C94 C84 C134 C124 1.5(8) . . . . ?
C74 C84 C134 C124 175.8(5) . . . . ?
C94 C84 C134 C144 -174.7(5) . . . . ?
C74 C84 C134 C144 -0.4(6) . . . . ?
O14 N14 C144 C134 9.0(8) . . . . ?
Ni6 N14 C144 C134 -170.3(5) . . . . ?
O14 N14 C144 C154 -173.6(4) . . . . ?
Ni6 N14 C144 C154 7.1(5) . . . . ?
C124 C134 C144 N14 2.6(11) . . . . ?
C84 C134 C144 N14 178.4(6) . . . . ?
C124 C134 C144 C154 -174.8(6) . . . . ?
C84 C134 C144 C154 0.9(6) . . . . ?
C14 N24 C154 C74 -0.8(7) . . . . ?
Ni6 N24 C154 C74 173.3(4) . . . . ?
C14 N24 C154 C144 179.4(4) . . . . ?
Ni6 N24 C154 C144 -6.5(5) . . . . ?
N34 C74 C154 N24 4.0(8) . . . . ?
C84 C74 C154 N24 -179.0(5) . . . . ?
N34 C74 C154 C144 -176.2(4) . . . . ?
C84 C74 C154 C144 0.9(5) . . . . ?
N14 C144 C154 N24 0.5(7) . . . . ?
C134 C144 C154 N24 178.7(5) . . . . ?
N14 C144 C154 C74 -179.3(4) . . . . ?
C134 C144 C154 C74 -1.1(5) . . . . ?
O18 Ni7 O16 N16 127.3(3) . . . . ?
N1B Ni7 O16 N16 -137.3(5) . . . . ?
O1B Ni7 O16 N16 -139.3(3) . . . . ?
N26 Ni7 O16 N16 35.4(3) . . . . ?
N11 Ni7 O16 N16 -59.6(3) . . . . ?
O1M Ni5 O16 N16 -29.9(3) . . . . ?
O1B Ni5 O16 N16 150.6(3) . . . . ?
O11 Ni5 O16 N16 65.1(3) . . . . ?
O3M Ni5 O16 N16 -111.1(3) . . . . ?
Ni6 Ni5 O16 N16 82.8(3) . . . . ?
O18 Ni7 N26 C156 -111.7(4) . . . . ?
N1B Ni7 N26 C156 157.9(4) . . . . ?
O16 Ni7 N26 C156 -19.8(4) . . . . ?
O1B Ni7 N26 C156 10.6(10) . . . . ?
N11 Ni7 N26 C156 60.3(4) . . . . ?
O18 Ni7 N26 C16 70.2(4) . . . . ?
N1B Ni7 N26 C16 -20.1(5) . . . . ?
O16 Ni7 N26 C16 162.2(4) . . . . ?
O1B Ni7 N26 C16 -167.4(7) . . . . ?
N11 Ni7 N26 C16 -117.7(4) . . . . ?
Ni7 O16 N16 C146 -29.0(5) . . . . ?
Ni8 O16 N16 C146 114.0(4) . . . . ?
Ni5 O16 N16 C146 -143.0(4) . . . . ?
C156 N26 C16 C26 172.9(5) . . . . ?
Ni7 N26 C16 C26 -9.1(7) . . . . ?
C156 N26 C16 C66 -6.5(7) . . . . ?
Ni7 N26 C16 C66 171.5(4) . . . . ?
N26 C16 C26 C36 176.7(6) . . . . ?
C66 C16 C26 C36 -3.9(9) . . . . ?
C16 C26 C36 C46 1.2(10) . . . . ?
C26 C36 C46 C56 2.1(11) . . . . ?
C36 C46 C56 C66 -2.7(11) . . . . ?
C76 N36 C66 C56 -177.5(6) . . . . ?
C76 N36 C66 C16 -1.0(8) . . . . ?
C46 C56 C66 N36 176.6(6) . . . . ?
C46 C56 C66 C16 0.0(10) . . . . ?
N26 C16 C66 N36 6.2(9) . . . . ?
C26 C16 C66 N36 -173.1(5) . . . . ?
N26 C16 C66 C56 -177.3(5) . . . . ?
C26 C16 C66 C56 3.3(9) . . . . ?
C66 N36 C76 C156 -3.5(8) . . . . ?
C66 N36 C76 C86 177.6(6) . . . . ?
N36 C76 C86 C96 -9.9(11) . . . . ?
C156 C76 C86 C96 171.0(6) . . . . ?
N36 C76 C86 C136 173.6(6) . . . . ?
C156 C76 C86 C136 -5.5(6) . . . . ?
C136 C86 C96 C106 -1.6(9) . . . . ?
C76 C86 C96 C106 -177.7(6) . . . . ?
C86 C96 C106 C116 -1.6(11) . . . . ?
C96 C106 C116 C126 2.3(12) . . . . ?
C106 C116 C126 C136 0.3(10) . . . . ?
C116 C126 C136 C86 -3.4(9) . . . . ?
C116 C126 C136 C146 169.8(6) . . . . ?
C96 C86 C136 C126 4.2(9) . . . . ?
C76 C86 C136 C126 -178.9(5) . . . . ?
C96 C86 C136 C146 -170.5(5) . . . . ?
C76 C86 C136 C146 6.4(6) . . . . ?
O16 N16 C146 C156 0.0(8) . . . . ?
O16 N16 C146 C136 -167.1(4) . . . . ?
C126 C136 C146 N16 -8.7(9) . . . . ?
C86 C136 C146 N16 165.3(5) . . . . ?
C126 C136 C146 C156 -178.9(6) . . . . ?
C86 C136 C146 C156 -5.0(6) . . . . ?
C16 N26 C156 C76 2.3(7) . . . . ?
Ni7 N26 C156 C76 -176.0(4) . . . . ?
C16 N26 C156 C146 -177.9(5) . . . . ?
Ni7 N26 C156 C146 3.8(7) . . . . ?
N36 C76 C156 N26 2.9(9) . . . . ?
C86 C76 C156 N26 -177.9(5) . . . . ?
N36 C76 C156 C146 -176.8(5) . . . . ?
C86 C76 C156 C146 2.3(6) . . . . ?
N16 C146 C156 N26 13.7(10) . . . . ?
C136 C146 C156 N26 -178.2(5) . . . . ?
N16 C146 C156 C76 -166.6(5) . . . . ?
C136 C146 C156 C76 1.6(6) . . . . ?
O1M Ni2 O17 N17 -74.3(3) . . . . ?
O1C Ni2 O17 N17 175.5(6) . . . . ?
N1C Ni2 O17 N17 111.1(3) . . . . ?
O3M Ni2 O17 N17 8.8(3) . . . . ?
O2A Ni2 O17 N17 -161.9(3) . . . . ?
Ni1 Ni2 O17 N17 -94.4(3) . . . . ?
Ni2 O17 N17 C147 167.8(3) . . . . ?
Ni2 O17 N17 Ni8 -11.9(5) . . . . ?
O3M Ni8 N17 C147 -172.2(4) . . . . ?
N18 Ni8 N17 C147 13.8(10) . . . . ?
N28 Ni8 N17 C147 90.7(4) . . . . ?
N27 Ni8 N17 C147 -1.2(4) . . . . ?
O3M Ni8 N17 O17 7.4(4) . . . . ?
O16 Ni8 N17 O17 91.3(4) . . . . ?
N18 Ni8 N17 O17 -166.5(6) . . . . ?
N28 Ni8 N17 O17 -89.6(4) . . . . ?
N27 Ni8 N17 O17 178.5(4) . . . . ?
N17 Ni8 N27 C157 -1.2(3) . . . . ?
O3M Ni8 N27 C157 35.9(7) . . . . ?
O16 Ni8 N27 C157 97.7(3) . . . . ?
N18 Ni8 N27 C157 -178.1(3) . . . . ?
N28 Ni8 N27 C157 -97.2(3) . . . . ?
N17 Ni8 N27 C17 -170.0(6) . . . . ?
O16 Ni8 N27 C17 -71.2(6) . . . . ?
N18 Ni8 N27 C17 13.1(6) . . . . ?
N28 Ni8 N27 C17 93.9(6) . . . . ?
C157 N27 C17 C27 -178.0(5) . . . . ?
Ni8 N27 C17 C27 -9.7(9) . . . . ?
C157 N27 C17 C67 1.7(7) . . . . ?
Ni8 N27 C17 C67 170.0(4) . . . . ?
N27 C17 C27 C37 178.5(5) . . . . ?
C67 C17 C27 C37 -1.2(8) . . . . ?
C17 C27 C37 C47 -0.2(9) . . . . ?
C27 C37 C47 C57 1.2(9) . . . . ?
C37 C47 C57 C67 -0.6(9) . . . . ?
C77 N37 C67 C57 177.2(5) . . . . ?
C77 N37 C67 C17 -1.2(8) . . . . ?
C47 C57 C67 N37 -179.2(5) . . . . ?
C47 C57 C67 C17 -0.8(9) . . . . ?
N27 C17 C67 N37 0.3(9) . . . . ?
C27 C17 C67 N37 -180.0(5) . . . . ?
N27 C17 C67 C57 -178.0(5) . . . . ?
C27 C17 C67 C57 1.7(8) . . . . ?
C67 N37 C77 C157 0.0(8) . . . . ?
C67 N37 C77 C87 -177.9(6) . . . . ?
N37 C77 C87 C97 -0.5(11) . . . . ?
C157 C77 C87 C97 -178.7(6) . . . . ?
N37 C77 C87 C137 176.4(6) . . . . ?
C157 C77 C87 C137 -1.8(7) . . . . ?
C137 C87 C97 C107 3.2(9) . . . . ?
C77 C87 C97 C107 179.8(6) . . . . ?
C87 C97 C107 C117 -3.8(11) . . . . ?
C97 C107 C117 C127 3.7(12) . . . . ?
C107 C117 C127 C137 -2.9(11) . . . . ?
C117 C127 C137 C87 2.3(10) . . . . ?
C117 C127 C137 C147 -179.6(6) . . . . ?
C97 C87 C137 C127 -2.4(9) . . . . ?
C77 C87 C137 C127 -179.7(5) . . . . ?
C97 C87 C137 C147 179.1(5) . . . . ?
C77 C87 C137 C147 1.8(7) . . . . ?
O17 N17 C147 C157 -176.5(4) . . . . ?
Ni8 N17 C147 C157 3.2(6) . . . . ?
O17 N17 C147 C137 -3.6(9) . . . . ?
Ni8 N17 C147 C137 176.1(5) . . . . ?
C127 C137 C147 N17 7.3(12) . . . . ?
C87 C137 C147 N17 -174.4(6) . . . . ?
C127 C137 C147 C157 -179.3(6) . . . . ?
C87 C137 C147 C157 -1.1(6) . . . . ?
C17 N27 C157 C77 -3.0(7) . . . . ?
Ni8 N27 C157 C77 -176.1(4) . . . . ?
C17 N27 C157 C147 176.5(5) . . . . ?
Ni8 N27 C157 C147 3.5(6) . . . . ?
N37 C77 C157 N27 2.3(9) . . . . ?
C87 C77 C157 N27 -179.3(5) . . . . ?
N37 C77 C157 C147 -177.3(5) . . . . ?
C87 C77 C157 C147 1.1(6) . . . . ?
N17 C147 C157 N27 -5.0(8) . . . . ?
C137 C147 C157 N27 -179.7(5) . . . . ?
N17 C147 C157 C77 174.6(5) . . . . ?
C137 C147 C157 C77 -0.1(6) . . . . ?
N1B Ni7 O18 N18 -146.1(3) . . . . ?
O16 Ni7 O18 N18 16.4(3) . . . . ?
O1B Ni7 O18 N18 -65.0(3) . . . . ?
N26 Ni7 O18 N18 106.2(3) . . . . ?
N11 Ni7 O18 N18 -24.4(9) . . . . ?
Ni7 O18 N18 C148 178.9(3) . . . . ?
Ni7 O18 N18 Ni8 -16.7(4) . . . . ?
N17 Ni8 N18 C148 67.4(9) . . . . ?
O3M Ni8 N18 C148 -106.4(3) . . . . ?
O16 Ni8 N18 C148 171.1(3) . . . . ?
N28 Ni8 N18 C148 -11.1(3) . . . . ?
N27 Ni8 N18 C148 82.1(3) . . . . ?
N17 Ni8 N18 O18 -97.8(8) . . . . ?
O3M Ni8 N18 O18 88.5(3) . . . . ?
O16 Ni8 N18 O18 5.9(3) . . . . ?
N28 Ni8 N18 O18 -176.2(4) . . . . ?
N27 Ni8 N18 O18 -83.0(3) . . . . ?
N17 Ni8 N28 C158 -159.4(3) . . . . ?
O3M Ni8 N28 C158 111.4(3) . . . . ?
O16 Ni8 N28 C158 16.9(7) . . . . ?
N18 Ni8 N28 C158 8.7(3) . . . . ?
N27 Ni8 N28 C158 -79.6(3) . . . . ?
N17 Ni8 N28 C18 18.0(5) . . . . ?
O3M Ni8 N28 C18 -71.2(5) . . . . ?
O16 Ni8 N28 C18 -165.6(5) . . . . ?
N18 Ni8 N28 C18 -173.8(5) . . . . ?
N27 Ni8 N28 C18 97.9(5) . . . . ?
C158 N28 C18 C28 -176.1(4) . . . . ?
Ni8 N28 C18 C28 6.6(7) . . . . ?
C158 N28 C18 C68 3.9(6) . . . . ?
Ni8 N28 C18 C68 -173.5(3) . . . . ?
C68 C18 C28 C38 -4.0(7) . . . . ?
N28 C18 C28 C38 175.9(4) . . . . ?
C18 C28 C38 C48 1.7(8) . . . . ?
C28 C38 C48 C58 1.3(9) . . . . ?
C38 C48 C58 C68 -2.1(8) . . . . ?
C78 N38 C68 C18 -3.0(7) . . . . ?
C78 N38 C68 C58 175.0(4) . . . . ?
C28 C18 C68 N38 -178.9(4) . . . . ?
N28 C18 C68 N38 1.2(7) . . . . ?
C28 C18 C68 C58 3.1(7) . . . . ?
N28 C18 C68 C58 -176.8(4) . . . . ?
C48 C58 C68 N38 -178.3(5) . . . . ?
C48 C58 C68 C18 -0.1(7) . . . . ?
C68 N38 C78 C158 -0.1(7) . . . . ?
C68 N38 C78 C88 -179.2(5) . . . . ?
N38 C78 C88 C98 -3.5(9) . . . . ?
C158 C78 C88 C98 177.3(5) . . . . ?
N38 C78 C88 C138 175.2(5) . . . . ?
C158 C78 C88 C138 -4.0(5) . . . . ?
C138 C88 C98 C108 -0.9(7) . . . . ?
C78 C88 C98 C108 177.7(5) . . . . ?
C88 C98 C108 C118 -1.1(8) . . . . ?
C98 C108 C118 C128 2.3(8) . . . . ?
C108 C118 C128 C138 -1.5(8) . . . . ?
C118 C128 C138 C88 -0.5(7) . . . . ?
C118 C128 C138 C148 178.3(5) . . . . ?
C98 C88 C138 C128 1.8(7) . . . . ?
C78 C88 C138 C128 -177.1(4) . . . . ?
C98 C88 C138 C148 -177.3(4) . . . . ?
C78 C88 C138 C148 3.8(5) . . . . ?
O18 N18 C148 C158 177.8(3) . . . . ?
Ni8 N18 C148 C158 10.9(5) . . . . ?
O18 N18 C148 C138 -2.5(8) . . . . ?
Ni8 N18 C148 C138 -169.5(5) . . . . ?
C128 C138 C148 N18 -0.8(10) . . . . ?
C88 C138 C148 N18 178.2(6) . . . . ?
C128 C138 C148 C158 178.9(5) . . . . ?
C88 C138 C148 C158 -2.2(5) . . . . ?
C18 N28 C158 C78 -7.3(6) . . . . ?
Ni8 N28 C158 C78 171.0(4) . . . . ?
C18 N28 C158 C148 175.5(4) . . . . ?
Ni8 N28 C158 C148 -6.3(5) . . . . ?
N38 C78 C158 N28 5.7(8) . . . . ?
C88 C78 C158 N28 -175.0(4) . . . . ?
N38 C78 C158 C148 -176.7(4) . . . . ?
C88 C78 C158 C148 2.6(5) . . . . ?
N18 C148 C158 N28 -3.0(7) . . . . ?
C138 C148 C158 N28 177.3(4) . . . . ?
N18 C148 C158 C78 179.3(4) . . . . ?
C138 C148 C158 C78 -0.4(5) . . . . ?
O15 Ni3 N1A C2A -97.4(4) . . . . ?
O10 Ni3 N1A C2A -87.8(5) . . . . ?
O1A Ni3 N1A C2A -1.0(3) . . . . ?
N22 Ni3 N1A C2A 171.4(3) . . . . ?
O12 Ni3 N1A C2A 0.9(7) . . . . ?
O2C Ni3 N1A C2A 84.8(4) . . . . ?
O1M Ni1 O1A C1A -42.5(4) . . . . ?
O14 Ni1 O1A C1A -143.7(4) . . . . ?
O1C Ni1 O1A C1A 43.7(4) . . . . ?
O12 Ni1 O1A C1A 135.2(4) . . . . ?
Ni2 Ni1 O1A C1A -0.4(4) . . . . ?
O1M Ni1 O1A Ni3 -163.10(15) . . . . ?
O14 Ni1 O1A Ni3 95.64(15) . . . . ?
O1C Ni1 O1A Ni3 -76.94(15) . . . . ?
O12 Ni1 O1A Ni3 14.57(14) . . . . ?
Ni2 Ni1 O1A Ni3 -121.08(13) . . . . ?
O10 Ni3 O1A C1A 118.6(5) . . . . ?
N22 Ni3 O1A C1A -110.7(8) . . . . ?
N1A Ni3 O1A C1A 31.7(4) . . . . ?
O12 Ni3 O1A C1A -147.6(4) . . . . ?
O2C Ni3 O1A C1A -58.5(3) . . . . ?
O15 Ni3 O1A Ni1 -104.1(2) . . . . ?
O10 Ni3 O1A Ni1 -108.5(3) . . . . ?
N22 Ni3 O1A Ni1 22.3(8) . . . . ?
N1A Ni3 O1A Ni1 164.69(18) . . . . ?
O12 Ni3 O1A Ni1 -14.66(14) . . . . ?
O2C Ni3 O1A Ni1 74.42(15) . . . . ?
O17 Ni2 O2A C1A 146.2(4) . . . . ?
O1M Ni2 O2A C1A 48.4(4) . . . . ?
O1C Ni2 O2A C1A -37.9(4) . . . . ?
N1C Ni2 O2A C1A -117.2(4) . . . . ?
Ni2 O2A C1A O1A -8.9(7) . . . . ?
Ni2 O2A C1A C2A 169.7(3) . . . . ?
Ni1 O1A C1A O2A 5.6(8) . . . . ?
Ni3 O1A C1A O2A 122.9(5) . . . . ?
Ni1 O1A C1A C2A -173.1(3) . . . . ?
Ni3 O1A C1A C2A -55.8(4) . . . . ?
Ni3 N1A C2A C4A 90.0(4) . . . . ?
Ni3 N1A C2A C3A -145.9(4) . . . . ?
O2A C1A C2A C4A 120.1(5) . . . . ?
O1A C1A C2A C4A -61.1(6) . . . . ?
O2A C1A C2A C3A -3.7(7) . . . . ?
O1A C1A C2A C3A 175.1(5) . . . . ?
O2A C1A C2A N1A -125.2(5) . . . . ?
O1A C1A C2A N1A 53.6(6) . . . . ?
O2M Ni6 O2B C1B -55.2(3) . . . . ?
O11 Ni6 O2B C1B 32.0(3) . . . . ?
N24 Ni6 O2B C1B 114.5(3) . . . . ?
Ni5 Ni6 O2B C1B -12.1(3) . . . . ?
Ni6 O2B C1B O1B 16.9(6) . . . . ?
Ni6 O2B C1B C2B -159.4(3) . . . . ?
Ni5 O1B C1B O2B -10.4(6) . . . . ?
Ni7 O1B C1B O2B -119.8(4) . . . . ?
Ni5 O1B C1B C2B 166.2(3) . . . . ?
Ni7 O1B C1B C2B 56.8(4) . . . . ?
Ni7 N1B C2B C1B 28.9(4) . . . . ?
Ni7 N1B C2B C3B -86.0(4) . . . . ?
Ni7 N1B C2B C4B 150.9(3) . . . . ?
O2B C1B C2B N1B 116.2(4) . . . . ?
O1B C1B C2B N1B -60.5(5) . . . . ?
O2B C1B C2B C3B -129.1(4) . . . . ?
O1B C1B C2B C3B 54.1(5) . . . . ?
O2B C1B C2B C4B -3.8(6) . . . . ?
O1B C1B C2B C4B 179.5(4) . . . . ?
Ni3 O2C C1C O1C -27.8(7) . . . . ?
Ni3 O2C C1C C2C 152.7(3) . . . . ?
Ni1 O1C C1C O2C 24.3(7) . . . . ?
Ni2 O1C C1C O2C 131.8(4) . . . . ?
Ni1 O1C C1C C2C -156.2(3) . . . . ?
Ni2 N1C C2C C4C -121.9(4) . . . . ?
Ni2 N1C C2C C3C 116.3(4) . . . . ?
O2C C1C C2C N1C -148.0(4) . . . . ?
O1C C1C C2C N1C 32.5(6) . . . . ?
O2C C1C C2C C4C -28.0(6) . . . . ?
O1C C1C C2C C4C 152.5(4) . . . . ?
O2C C1C C2C C3C 95.3(5) . . . . ?
O1C C1C C2C C3C -84.2(5) . . . . ?
O15 Ni3 O10 N10 -79(3) . . . . ?
O1A Ni3 O10 N10 77.9(13) . . . . ?
N22 Ni3 O10 N10 -92.9(13) . . . . ?
O12 Ni3 O10 N10 -1.4(13) . . . . ?
Ni3 O10 N10 C140 -169.4(16) . . . . ?
Ni3 O10 N10 Ni4 5(2) . . . . ?
C150 N20 C10 C20 -172(3) . . . . ?
Ni4 N20 C10 C20 7(4) . . . . ?
C150 N20 C10 C60 -1(4) . . . . ?
Ni4 N20 C10 C60 176.8(17) . . . . ?
N20 C10 C20 C30 178(2) . . . . ?
C60 C10 C20 C30 8(3) . . . . ?
C10 C20 C30 C40 -13(3) . . . . ?
C20 C30 C40 C50 -5(3) . . . . ?
C30 C40 C50 C60 26(3) . . . . ?
C70 N30 C60 C10 -6(3) . . . . ?
C70 N30 C60 C50 155.8(18) . . . . ?
N20 C10 C60 N30 6(3) . . . . ?
C20 C10 C60 N30 175.7(19) . . . . ?
N20 C10 C60 C50 -156(2) . . . . ?
C20 C10 C60 C50 14(3) . . . . ?
C40 C50 C60 C10 -30(3) . . . . ?
C60 N30 C70 C150 2(4) . . . . ?
C60 N30 C70 C80 171.0(17) . . . . ?
N30 C70 C80 C90 -3(3) . . . . ?
C150 C70 C80 C90 167(3) . . . . ?
N30 C70 C80 C130 -177(2) . . . . ?
C150 C70 C80 C130 -6(3) . . . . ?
C130 C80 C90 C100 -4(3) . . . . ?
C70 C80 C90 C100 -176.5(17) . . . . ?
C80 C90 C100 C110 5(3) . . . . ?
C90 C100 C110 C120 -5(3) . . . . ?
C100 C110 C120 C130 3(3) . . . . ?
C110 C120 C130 C80 -1(3) . . . . ?
C110 C120 C130 C140 166(2) . . . . ?
C90 C80 C130 C120 2(3) . . . . ?
C70 C80 C130 C120 175.9(16) . . . . ?
C90 C80 C130 C140 -168.6(17) . . . . ?
C70 C80 C130 C140 6(2) . . . . ?
O10 N10 C140 C150 -180(3) . . . . ?
Ni4 N10 C140 C150 5(3) . . . . ?
O10 N10 C140 C130 0(4) . . . . ?
Ni4 N10 C140 C130 -175(2) . . . . ?
C120 C130 C140 N10 10(4) . . . . ?
C80 C130 C140 N10 178(2) . . . . ?
C120 C130 C140 C150 -171(3) . . . . ?
C80 C130 C140 C150 -2(3) . . . . ?
C10 N20 C150 C70 -2(5) . . . . ?
Ni4 N20 C150 C70 179(3) . . . . ?
C10 N20 C150 C140 -175(3) . . . . ?
Ni4 N20 C150 C140 6(5) . . . . ?
N30 C70 C150 N20 2(6) . . . . ?
C80 C70 C150 N20 -169(4) . . . . ?
N30 C70 C150 C140 176(2) . . . . ?
C80 C70 C150 C140 5(4) . . . . ?
N10 C140 C150 N20 -8(5) . . . . ?
C130 C140 C150 N20 172(4) . . . . ?
N10 C140 C150 C70 178(2) . . . . ?
C130 C140 C150 C70 -2(4) . . . . ?
Ni3 O15 N15 C145 -173.9(9) . . . . ?
Ni3 O15 N15 Ni4 17.4(14) . . . . ?
C155 N25 C15 C25 171.9(17) . . . . ?
Ni4 N25 C15 C25 -8(2) . . . . ?
C155 N25 C15 C65 -1(2) . . . . ?
Ni4 N25 C15 C65 179.3(11) . . . . ?
N25 C15 C25 C35 -178.4(12) . . . . ?
C65 C15 C25 C35 -5.4(19) . . . . ?
C15 C25 C35 C45 8.7(19) . . . . ?
C25 C35 C45 C55 1.1(19) . . . . ?
C35 C45 C55 C65 -13.6(19) . . . . ?
C75 N35 C65 C15 1(2) . . . . ?
C75 N35 C65 C55 -168.0(12) . . . . ?
N25 C15 C65 N35 -2(2) . . . . ?
C25 C15 C65 N35 -175.4(12) . . . . ?
N25 C15 C65 C55 166.4(12) . . . . ?
C25 C15 C65 C55 -6.6(19) . . . . ?
C45 C55 C65 N35 -174.6(11) . . . . ?
C45 C55 C65 C15 16.3(18) . . . . ?
C65 N35 C75 C155 4(2) . . . . ?
C65 N35 C75 C85 179.4(12) . . . . ?
N35 C75 C85 C95 10(2) . . . . ?
C155 C75 C85 C95 -174.7(16) . . . . ?
N35 C75 C85 C135 -177.4(14) . . . . ?
C155 C75 C85 C135 -1.8(18) . . . . ?
C135 C85 C95 C105 -0.1(18) . . . . ?
C75 C85 C95 C105 172.2(13) . . . . ?
C85 C95 C105 C115 2(2) . . . . ?
C95 C105 C115 C125 0(2) . . . . ?
C105 C115 C125 C135 -3.3(18) . . . . ?
C115 C125 C135 C85 5.2(17) . . . . ?
C115 C125 C135 C145 -174.5(13) . . . . ?
C95 C85 C135 C125 -3.6(18) . . . . ?
C75 C85 C135 C125 -177.4(10) . . . . ?
C95 C85 C135 C145 176.1(11) . . . . ?
C75 C85 C135 C145 2.3(14) . . . . ?
O15 N15 C145 C135 1(2) . . . . ?
Ni4 N15 C145 C135 171.6(13) . . . . ?
O15 N15 C145 C155 -177.4(15) . . . . ?
Ni4 N15 C145 C155 -6.8(18) . . . . ?
C125 C135 C145 N15 -1(3) . . . . ?
C85 C135 C145 N15 179.6(14) . . . . ?
C125 C135 C145 C155 177.7(16) . . . . ?
C85 C135 C145 C155 -2.0(18) . . . . ?
C15 N25 C155 C75 6(3) . . . . ?
Ni4 N25 C155 C75 -174(2) . . . . ?
C15 N25 C155 C145 -179.8(19) . . . . ?
Ni4 N25 C155 C145 0(3) . . . . ?
N35 C75 C155 N25 -8(4) . . . . ?
C85 C75 C155 N25 175(2) . . . . ?
N35 C75 C155 C145 176.6(14) . . . . ?
C85 C75 C155 C145 1(2) . . . . ?
N15 C145 C155 N25 5(3) . . . . ?
C135 C145 C155 N25 -174(2) . . . . ?
N15 C145 C155 C75 179.7(15) . . . . ?
C135 C145 C155 C75 1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.094

# start Validation Reply Form
_vrf_CELLZ01_at585ca             
;
PROBLEM: There is a discrepancy between the atom counts in the
RESPONSE: Due to disorder part of solvent water molecules without hydrogen atoms
;
# end Validation Reply Form



