#------------------------------------------------------------------------------
#$Date: 2018-01-10 11:05:37 +0200 (Wed, 10 Jan 2018) $
#$Revision: 205023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1548643
loop_
_publ_author_name
'Long Jiang'
'Ping Ju'
'Xian-Rui Meng'
'Xiao-Jun Kuang'
'Tong-Bu Lu'
_publ_section_title
;
 Constructions of two polycatenanes and one polypseudo-rotaxane by
 discrete tetrahedral cages and stool-like building units
;
_journal_name_full               'Scientific Reports'
_journal_page_first              668
_journal_paper_doi               10.1038/srep00668
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '(C107 H158 N23 O20 Ni5),(PF6),43(H2O)'
_chemical_formula_sum            'C107 H244 F6 N23 Ni5 O63 P'
_chemical_formula_weight         3299.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.630(2)
_cell_angle_beta                 108.244(2)
_cell_angle_gamma                109.763(2)
_cell_formula_units_Z            2
_cell_length_a                   18.6018(5)
_cell_length_b                   20.4447(4)
_cell_length_c                   23.3295(5)
_cell_measurement_reflns_used    36125
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.3114
_cell_measurement_theta_min      2.1383
_cell_volume                     7388.9(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71967
_diffrn_reflns_theta_full        71.45
_diffrn_reflns_theta_max         71.45
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.6044
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1827
_refine_ls_number_reflns         28082
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.1113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+32.2512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                21956
_reflns_number_total             28082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Sci-Rep-2012-2-668-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7388.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C107 H244 N23 O63 F6 P Ni5'
_cod_database_code               1548643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 1.3096(5) 0.6620(6) 0.4454(4) 0.0755(14) Uani 0.541(5) 1 d PDU A 1
O2 O 1.4275(5) 0.6511(6) 0.5008(4) 0.078(2) Uani 0.541(5) 1 d PDU A 1
C1 C 1.3530(6) 0.6408(4) 0.4898(3) 0.0719(15) Uani 0.541(5) 1 d PDU A 1
C2 C 1.3137(4) 0.6044(5) 0.5289(3) 0.0553(15) Uani 0.541(5) 1 d PGDU A 1
C3 C 1.2270(4) 0.5661(5) 0.5075(3) 0.0531(16) Uani 0.541(5) 1 d PGU A 1
H3A H 1.1904 0.5574 0.4648 0.064 Uiso 0.541(5) 1 calc PR A 1
C4 C 1.1940(3) 0.5406(5) 0.5484(3) 0.0496(16) Uani 0.541(5) 1 d PGU A 1
H4C H 1.1348 0.5144 0.5338 0.060 Uiso 0.541(5) 1 calc PR A 1
C5 C 1.2477(5) 0.5534(5) 0.6108(3) 0.0470(16) Uani 0.541(5) 1 d PGDU A 1
C6 C 1.3343(4) 0.5916(5) 0.6323(3) 0.0486(16) Uani 0.541(5) 1 d PGU A 1
H6A H 1.3710 0.6004 0.6749 0.058 Uiso 0.541(5) 1 calc PR A 1
C7 C 1.3673(3) 0.6172(5) 0.5913(3) 0.0521(15) Uani 0.541(5) 1 d PGU A 1
H7C H 1.4266 0.6433 0.6060 0.063 Uiso 0.541(5) 1 calc PR A 1
C8 C 1.2142(4) 0.5291(4) 0.6540(3) 0.0648(18) Uani 0.541(5) 1 d PD A 1
H8A H 1.2606 0.5525 0.6980 0.078 Uiso 0.541(5) 1 calc PR A 1
H8B H 1.1950 0.4745 0.6409 0.078 Uiso 0.541(5) 1 calc PR A 1
O1' O 1.3015(7) 0.6230(6) 0.4346(5) 0.0755(14) Uani 0.459(5) 1 d PDU A 2
O2' O 1.4156(7) 0.7272(6) 0.5179(5) 0.097(3) Uani 0.459(5) 1 d PDU A 2
C1' C 1.3497(6) 0.6694(6) 0.4940(5) 0.0771(18) Uani 0.459(5) 1 d PDU A 2
C2' C 1.3191(5) 0.6476(6) 0.5423(4) 0.0597(16) Uani 0.459(5) 1 d PGDU A 2
C3' C 1.2324(5) 0.6097(6) 0.5211(3) 0.0548(17) Uani 0.459(5) 1 d PGU A 2
H3'A H 1.1955 0.6076 0.4812 0.066 Uiso 0.459(5) 1 calc PR A 2
C4' C 1.1998(4) 0.5750(5) 0.5582(4) 0.0494(16) Uani 0.459(5) 1 d PGU A 2
H4'A H 1.1405 0.5491 0.5437 0.059 Uiso 0.459(5) 1 calc PR A 2
C5' C 1.2538(6) 0.5781(5) 0.6166(4) 0.0479(17) Uani 0.459(5) 1 d PGDU A 2
C6' C 1.3405(5) 0.6160(5) 0.6379(3) 0.0465(16) Uani 0.459(5) 1 d PGU A 2
H6'A H 1.3774 0.6181 0.6778 0.056 Uiso 0.459(5) 1 calc PR A 2
C7' C 1.3731(4) 0.6508(5) 0.6007(4) 0.0526(16) Uani 0.459(5) 1 d PGU A 2
H7'A H 1.4323 0.6767 0.6153 0.063 Uiso 0.459(5) 1 calc PR A 2
C8' C 1.2142(4) 0.5291(4) 0.6540(3) 0.0648(18) Uani 0.459(5) 1 d PD A 2
H8'1 H 1.1935 0.4753 0.6300 0.078 Uiso 0.459(5) 1 calc PR A 2
H8'2 H 1.2572 0.5428 0.6980 0.078 Uiso 0.459(5) 1 calc PR A 2
C9 C 0.8748(6) 0.1953(5) 0.5004(4) 0.086(2) Uani 1 1 d . . .
C10 C 0.9351(4) 0.2727(4) 0.5462(3) 0.0662(17) Uani 1 1 d . . .
C11 C 0.9969(4) 0.2857(4) 0.6058(3) 0.0665(17) Uani 1 1 d . . .
H11 H 1.0014 0.2448 0.6169 0.080 Uiso 1 1 calc R . .
C12 C 1.0506(4) 0.3569(4) 0.6481(3) 0.0630(17) Uani 1 1 d . . .
H12 H 1.0938 0.3649 0.6875 0.076 Uiso 1 1 calc R . .
C13 C 1.0435(4) 0.4182(4) 0.6346(3) 0.0620(17) Uani 1 1 d . . .
C14 C 0.9838(5) 0.4047(4) 0.5740(3) 0.074(2) Uani 1 1 d . . .
H14 H 0.9796 0.4454 0.5623 0.089 Uiso 1 1 calc R . .
C15 C 0.9308(5) 0.3325(4) 0.5309(3) 0.077(2) Uani 1 1 d . . .
H15 H 0.8906 0.3242 0.4898 0.092 Uiso 1 1 calc R . .
C16 C 1.0973(4) 0.4962(4) 0.6830(3) 0.0634(17) Uani 1 1 d . A .
H16A H 1.0610 0.5165 0.6959 0.076 Uiso 1 1 calc R . .
H16B H 1.1372 0.4952 0.7222 0.076 Uiso 1 1 calc R . .
C19 C 1.0278(5) 0.7018(5) 0.7260(3) 0.078(2) Uani 1 1 d . . .
H19 H 1.0192 0.7247 0.7617 0.094 Uiso 1 1 calc R B 1
C20 C 1.0915(4) 0.6793(4) 0.7371(3) 0.0649(18) Uani 1 1 d . G .
H20 H 1.1247 0.6854 0.7799 0.078 Uiso 1 1 calc R . .
C21 C 1.1072(4) 0.6483(4) 0.6867(3) 0.0539(14) Uani 1 1 d . . .
C22 C 1.0565(4) 0.6386(5) 0.6246(3) 0.0700(19) Uani 1 1 d . G .
H22 H 1.0660 0.6164 0.5891 0.084 Uiso 1 1 calc R . .
C23 C 0.9926(5) 0.6605(5) 0.6131(3) 0.075(2) Uani 1 1 d . . .
H23 H 0.9594 0.6544 0.5703 0.090 Uiso 1 1 calc R C 1
C24 C 1.1769(4) 0.6235(4) 0.6979(3) 0.0575(15) Uani 1 1 d . A .
H24A H 1.2208 0.6550 0.6875 0.069 Uiso 1 1 calc R . .
H24B H 1.2030 0.6303 0.7441 0.069 Uiso 1 1 calc R . .
C25 C 1.3418(4) 0.6488(5) 0.2311(3) 0.069(2) Uani 1 1 d . . .
C26 C 1.3042(3) 0.6213(3) 0.1586(3) 0.0478(13) Uani 1 1 d . . .
C27 C 1.2195(3) 0.5715(4) 0.1222(3) 0.0529(14) Uani 1 1 d . . .
H27 H 1.1855 0.5540 0.1437 0.063 Uiso 1 1 calc R . .
C28 C 1.1843(3) 0.5473(3) 0.0560(3) 0.0470(12) Uani 1 1 d . . .
H28 H 1.1262 0.5139 0.0323 0.056 Uiso 1 1 calc R . .
C29 C 1.2328(3) 0.5710(3) 0.0230(2) 0.0374(10) Uani 1 1 d . . .
C30 C 1.3172(3) 0.6206(3) 0.0590(2) 0.0417(11) Uani 1 1 d . . .
H30 H 1.3510 0.6379 0.0373 0.050 Uiso 1 1 calc R . .
C31 C 1.3528(3) 0.6451(3) 0.1259(3) 0.0478(13) Uani 1 1 d . . .
H31 H 1.4109 0.6786 0.1497 0.057 Uiso 1 1 calc R . .
C32 C 1.1941(3) 0.5434(3) -0.0501(2) 0.0397(11) Uani 1 1 d . . .
H32A H 1.2359 0.5703 -0.0647 0.048 Uiso 1 1 calc R . .
H32B H 1.1794 0.4896 -0.0675 0.048 Uiso 1 1 calc R . .
C33 C 0.8862(4) 0.1942(3) -0.2172(3) 0.0550(14) Uani 1 1 d . . .
C34 C 0.9375(3) 0.2763(3) -0.1969(2) 0.0450(12) Uani 1 1 d . . .
C35 C 0.9199(4) 0.3273(3) -0.1595(3) 0.0532(14) Uani 1 1 d . . .
H35 H 0.8769 0.3092 -0.1453 0.064 Uiso 1 1 calc R . .
C36 C 0.9636(4) 0.4027(3) -0.1429(3) 0.0517(13) Uani 1 1 d . . .
H36 H 0.9502 0.4361 -0.1178 0.062 Uiso 1 1 calc R . .
C37 C 1.0281(3) 0.4310(3) -0.1628(2) 0.0410(11) Uani 1 1 d . . .
C38 C 1.0470(3) 0.3807(3) -0.1978(2) 0.0464(12) Uani 1 1 d . . .
H38 H 1.0923 0.3989 -0.2096 0.056 Uiso 1 1 calc R . .
C39 C 1.0016(3) 0.3039(3) -0.2162(2) 0.0455(12) Uani 1 1 d . . .
H39 H 1.0144 0.2704 -0.2418 0.055 Uiso 1 1 calc R . .
C40 C 1.0730(3) 0.5131(3) -0.1460(2) 0.0430(11) Uani 1 1 d . . .
H40A H 1.1136 0.5229 -0.1659 0.052 Uiso 1 1 calc R . .
H40B H 1.0316 0.5314 -0.1647 0.052 Uiso 1 1 calc R . .
C41 C 0.8534(4) 0.6991(4) -0.0847(3) 0.0511(14) Uani 1 1 d . . .
C42 C 0.9251(3) 0.6790(3) -0.0810(3) 0.0408(11) Uani 1 1 d . . .
C43 C 0.9532(3) 0.6483(3) -0.0358(3) 0.0432(12) Uani 1 1 d . . .
H43 H 0.9256 0.6382 -0.0084 0.052 Uiso 1 1 calc R . .
C44 C 1.0215(3) 0.6325(3) -0.0307(3) 0.0418(11) Uani 1 1 d . . .
H44 H 1.0400 0.6112 -0.0001 0.050 Uiso 1 1 calc R . .
C45 C 1.0629(3) 0.6474(3) -0.0696(2) 0.0378(10) Uani 1 1 d . . .
C46 C 1.0336(3) 0.6770(3) -0.1151(3) 0.0467(13) Uani 1 1 d . . .
H46 H 1.0605 0.6865 -0.1429 0.056 Uiso 1 1 calc R . .
C47 C 0.9655(3) 0.6930(3) -0.1204(3) 0.0489(13) Uani 1 1 d . . .
H47 H 0.9467 0.7138 -0.1514 0.059 Uiso 1 1 calc R . .
C48 C 1.1396(3) 0.6336(3) -0.0610(3) 0.0389(11) Uani 1 1 d . . .
H48A H 1.1641 0.6514 -0.0898 0.047 Uiso 1 1 calc R . .
H48B H 1.1824 0.6623 -0.0157 0.047 Uiso 1 1 calc R . .
C49 C 0.6225(4) -0.0524(4) 0.2537(3) 0.056(2) Uani 0.777(11) 1 d PDU D 1
O13 O 0.6305(6) 0.0100(4) 0.2842(5) 0.0625(17) Uani 0.777(11) 1 d PDU D 1
O14 O 0.6688(4) -0.0816(4) 0.2757(3) 0.080(2) Uani 0.777(11) 1 d PDU D 1
C49' C 0.5975(10) -0.0516(11) 0.2628(9) 0.040(6) Uani 0.223(11) 1 d PDU D 2
O13' O 0.616(2) 0.0163(12) 0.2843(19) 0.0625(17) Uani 0.223(11) 1 d PDU D 2
O14' O 0.6124(13) -0.0876(10) 0.2988(9) 0.063(7) Uani 0.223(11) 1 d PDU D 2
C50 C 0.5531(3) -0.0946(3) 0.1866(3) 0.0534(14) Uani 1 1 d D . .
C51 C 0.5397(4) -0.1654(4) 0.1531(3) 0.0603(16) Uani 1 1 d . D .
H51 H 0.5706 -0.1884 0.1744 0.072 Uiso 1 1 calc R . .
C52 C 0.4824(3) -0.2031(3) 0.0895(3) 0.0527(14) Uani 1 1 d . . .
H52 H 0.4736 -0.2521 0.0677 0.063 Uiso 1 1 calc R D .
C53 C 0.4370(3) -0.1707(3) 0.0566(3) 0.0436(11) Uani 1 1 d . D .
C54 C 0.4509(3) -0.0992(3) 0.0898(3) 0.0451(12) Uani 1 1 d . . .
H54 H 0.4210 -0.0758 0.0680 0.054 Uiso 1 1 calc R D .
C55 C 0.5079(3) -0.0612(3) 0.1545(3) 0.0471(12) Uani 1 1 d . D .
H55 H 0.5161 -0.0126 0.1769 0.056 Uiso 1 1 calc R . .
C56 C 0.3735(3) -0.2114(3) -0.0129(3) 0.0473(12) Uani 1 1 d . . .
H56A H 0.3549 -0.2657 -0.0236 0.057 Uiso 1 1 calc R D .
H56B H 0.3235 -0.2017 -0.0183 0.057 Uiso 1 1 calc R . .
C57 C 0.6328(4) -0.0858(4) -0.2110(4) 0.0658(17) Uani 1 1 d . . .
C58 C 0.5898(4) -0.1232(3) -0.1745(3) 0.0554(14) Uani 1 1 d . . .
C59 C 0.6022(4) -0.0819(3) -0.1136(4) 0.0688(19) Uani 1 1 d . . .
H59 H 0.6396 -0.0302 -0.0946 0.083 Uiso 1 1 calc R . .
C60 C 0.5606(4) -0.1151(3) -0.0795(3) 0.0621(16) Uani 1 1 d . . .
H60 H 0.5698 -0.0860 -0.0378 0.075 Uiso 1 1 calc R . .
C61 C 0.5057(3) -0.1909(3) -0.1066(3) 0.0469(12) Uani 1 1 d . D .
C62 C 0.4929(3) -0.2319(3) -0.1675(3) 0.0472(12) Uani 1 1 d . . .
H62 H 0.4544 -0.2833 -0.1869 0.057 Uiso 1 1 calc R . .
C63 C 0.5353(4) -0.1991(3) -0.2007(3) 0.0507(13) Uani 1 1 d . . .
H63 H 0.5271 -0.2287 -0.2419 0.061 Uiso 1 1 calc R . .
C64 C 0.4596(4) -0.2250(3) -0.0698(3) 0.0499(13) Uani 1 1 d . . .
H64A H 0.4239 -0.2790 -0.0949 0.060 Uiso 1 1 calc R D .
H64B H 0.5009 -0.2193 -0.0279 0.060 Uiso 1 1 calc R . .
C65 C 0.2582(5) 0.0471(5) -0.0610(5) 0.046(4) Uani 0.47(2) 1 d PDU E 1
O17 O 0.2996(8) 0.1044(7) -0.0686(7) 0.045(3) Uani 0.47(2) 1 d PDU E 1
O18 O 0.2101(7) 0.0444(5) -0.0334(7) 0.053(3) Uani 0.47(2) 1 d PDU E 1
C65' C 0.2437(7) 0.0427(6) -0.0851(8) 0.047(3) Uani 0.53(2) 1 d PDU E 2
O17' O 0.2895(7) 0.0999(6) -0.0892(6) 0.046(3) Uani 0.53(2) 1 d PDU E 2
O18' O 0.1810(6) 0.0345(5) -0.0730(7) 0.060(3) Uani 0.53(2) 1 d PDU E 2
C66 C 0.2697(4) -0.0213(3) -0.0879(3) 0.0537(14) Uani 1 1 d D . .
C67 C 0.2145(4) -0.0917(3) -0.0950(4) 0.0604(16) Uani 1 1 d . E .
H67 H 0.1629 -0.0990 -0.0917 0.072 Uiso 1 1 calc R . .
C68 C 0.2348(4) -0.1512(3) -0.1069(3) 0.0534(14) Uani 1 1 d . . .
H68 H 0.1961 -0.1992 -0.1126 0.064 Uiso 1 1 calc R E .
C69 C 0.3103(3) -0.1420(3) -0.1104(3) 0.0437(11) Uani 1 1 d . D .
C70 C 0.3657(3) -0.0711(3) -0.1025(3) 0.0446(12) Uani 1 1 d . . .
H70 H 0.4183 -0.0635 -0.1040 0.053 Uiso 1 1 calc R E .
C71 C 0.3453(3) -0.0118(3) -0.0926(3) 0.0468(12) Uani 1 1 d . E .
H71 H 0.3828 0.0356 -0.0889 0.056 Uiso 1 1 calc R . .
C72 C 0.3371(3) -0.2038(3) -0.1188(3) 0.0452(12) Uani 1 1 d . . .
H72A H 0.2890 -0.2519 -0.1303 0.054 Uiso 1 1 calc R D .
H72B H 0.3555 -0.2074 -0.1544 0.054 Uiso 1 1 calc R . .
C73 C 1.4191(7) 0.5718(6) 0.3576(7) 0.143(3) Uani 1 1 d DU . .
H73A H 1.4704 0.5684 0.3832 0.171 Uiso 1 1 calc R . .
H73B H 1.4098 0.5565 0.3116 0.171 Uiso 1 1 calc R . .
C74 C 1.3432(7) 0.5210(9) 0.3649(8) 0.166(4) Uani 1 1 d DU . .
H74A H 1.3350 0.4687 0.3506 0.199 Uiso 1 1 calc R . .
H74B H 1.3514 0.5370 0.4106 0.199 Uiso 1 1 calc R . .
C75 C 1.1883(8) 0.4819(9) 0.3282(7) 0.164(5) Uani 1 1 d DU . .
H75A H 1.1754 0.4284 0.3131 0.197 Uiso 1 1 calc R . .
H75B H 1.1963 0.4976 0.3739 0.197 Uiso 1 1 calc R . .
C76 C 1.1161(6) 0.4932(6) 0.2874(5) 0.118(3) Uani 1 1 d DU . .
H76A H 1.1170 0.4888 0.2446 0.142 Uiso 1 1 calc R . .
H76B H 1.0625 0.4530 0.2804 0.142 Uiso 1 1 calc R . .
C77 C 1.1185(5) 0.5669(5) 0.3169(4) 0.096(3) Uani 1 1 d DU . .
H77A H 1.0634 0.5659 0.2933 0.115 Uiso 1 1 calc R . .
H77B H 1.1269 0.5749 0.3624 0.115 Uiso 1 1 calc R . .
C78 C 1.1895(6) 0.7018(5) 0.3455(5) 0.104(3) Uani 1 1 d DU . .
H78A H 1.1960 0.7094 0.3906 0.124 Uiso 1 1 calc R . .
H78B H 1.1367 0.7041 0.3213 0.124 Uiso 1 1 calc R . .
C79 C 1.2633(7) 0.7629(7) 0.3457(7) 0.157(5) Uani 1 1 d DU . .
H79A H 1.2537 0.7598 0.3008 0.188 Uiso 1 1 calc R . .
H79B H 1.2702 0.8124 0.3702 0.188 Uiso 1 1 calc R . .
C80 C 0.6470(9) 0.0697(9) 0.4557(6) 0.150(6) Uani 1 1 d . . .
H80A H 0.6088 0.0329 0.4669 0.180 Uiso 1 1 calc R . .
H80B H 0.6870 0.1137 0.4958 0.180 Uiso 1 1 calc R . .
C81 C 0.5991(7) 0.0918(7) 0.4096(5) 0.126(4) Uani 1 1 d . . .
H81A H 0.5528 0.0465 0.3731 0.151 Uiso 1 1 calc R . .
H81B H 0.5733 0.1190 0.4303 0.151 Uiso 1 1 calc R . .
C82 C 0.6013(6) 0.1556(7) 0.3342(4) 0.107(3) Uani 1 1 d . . .
H82A H 0.5688 0.1794 0.3492 0.129 Uiso 1 1 calc R . .
H82B H 0.5606 0.1091 0.2966 0.129 Uiso 1 1 calc R . .
C83 C 0.6579(5) 0.2074(5) 0.3129(4) 0.078(2) Uani 1 1 d . . .
H83A H 0.7037 0.2502 0.3519 0.094 Uiso 1 1 calc R . .
H83B H 0.6248 0.2272 0.2858 0.094 Uiso 1 1 calc R . .
C84 C 0.6976(5) 0.1723(5) 0.2748(4) 0.081(2) Uani 1 1 d . . .
H84A H 0.6529 0.1252 0.2395 0.097 Uiso 1 1 calc R . .
H84B H 0.7222 0.2064 0.2547 0.097 Uiso 1 1 calc R . .
C85 C 0.8034(5) 0.1279(5) 0.2814(5) 0.085(2) Uani 1 1 d . . .
H85A H 0.8345 0.1655 0.2668 0.102 Uiso 1 1 calc R . .
H85B H 0.7613 0.0831 0.2426 0.102 Uiso 1 1 calc R . .
C86 C 0.8634(7) 0.1076(6) 0.3245(6) 0.115(3) Uani 1 1 d . . .
H86A H 0.9121 0.1532 0.3589 0.138 Uiso 1 1 calc R . .
H86B H 0.8845 0.0796 0.2991 0.138 Uiso 1 1 calc R . .
C87 C 0.6635(7) 0.5790(7) 0.4594(5) 0.133(4) Uani 1 1 d DU . .
H87A H 0.6200 0.5914 0.4335 0.160 Uiso 1 1 calc R . .
H87B H 0.6390 0.5242 0.4476 0.160 Uiso 1 1 calc R . .
C88 C 0.7377(7) 0.6041(5) 0.4440(6) 0.127(4) Uani 1 1 d DU . .
H88A H 0.7809 0.5904 0.4683 0.152 Uiso 1 1 calc R . .
H88B H 0.7208 0.5806 0.3971 0.152 Uiso 1 1 calc R . .
C89 C 0.8455(7) 0.7072(6) 0.4525(6) 0.120(3) Uani 1 1 d DU . .
H89A H 0.8320 0.6814 0.4067 0.144 Uiso 1 1 calc R . .
H89B H 0.8866 0.6941 0.4802 0.144 Uiso 1 1 calc R . .
C90 C 0.8809(8) 0.7887(6) 0.4687(6) 0.143(4) Uani 1 1 d DU . .
H90A H 0.9277 0.8026 0.4554 0.171 Uiso 1 1 calc R . .
H90B H 0.8368 0.7988 0.4407 0.171 Uiso 1 1 calc R . .
C91 C 0.9127(9) 0.8407(8) 0.5351(6) 0.153(5) Uani 1 1 d DU . .
H91A H 0.9567 0.8315 0.5642 0.184 Uiso 1 1 calc R . .
H91B H 0.9397 0.8922 0.5364 0.184 Uiso 1 1 calc R . .
C92 C 0.8752(9) 0.8843(8) 0.6271(6) 0.172(4) Uani 1 1 d DU . .
H92A H 0.8801 0.9344 0.6281 0.206 Uiso 1 1 calc R . .
H92B H 0.9308 0.8901 0.6556 0.206 Uiso 1 1 calc R . .
C93 C 0.8109(8) 0.8503(6) 0.6510(5) 0.136(3) Uani 1 1 d DU . .
H93A H 0.8417 0.8697 0.6987 0.163 Uiso 1 1 calc R . .
H93B H 0.7719 0.8735 0.6416 0.163 Uiso 1 1 calc R . .
C94 C 0.8628(6) 0.0018(5) -0.1869(5) 0.096(3) Uani 1 1 d . . .
H94A H 0.9055 -0.0068 -0.2001 0.115 Uiso 1 1 calc R . .
H94B H 0.8321 -0.0422 -0.1782 0.115 Uiso 1 1 calc R . .
C95 C 0.9052(5) 0.0710(5) -0.1268(5) 0.092(3) Uani 1 1 d . . .
H95A H 0.9428 0.0642 -0.0902 0.111 Uiso 1 1 calc R . .
H95B H 0.9393 0.1144 -0.1343 0.111 Uiso 1 1 calc R . .
C96 C 0.8721(5) 0.1533(5) -0.0557(4) 0.081(2) Uani 1 1 d . . .
H96A H 0.9066 0.1958 -0.0641 0.097 Uiso 1 1 calc R . .
H96B H 0.9091 0.1500 -0.0164 0.097 Uiso 1 1 calc R . .
C97 C 0.8013(5) 0.1673(4) -0.0438(4) 0.0732(19) Uani 1 1 d . . .
H97A H 0.7604 0.1205 -0.0449 0.088 Uiso 1 1 calc R . .
H97B H 0.8256 0.2049 0.0003 0.088 Uiso 1 1 calc R . .
C98 C 0.7549(4) 0.1936(4) -0.0911(3) 0.0664(18) Uani 1 1 d . . .
H98A H 0.7211 0.2134 -0.0737 0.080 Uiso 1 1 calc R . .
H98B H 0.7959 0.2348 -0.0965 0.080 Uiso 1 1 calc R . .
C99 C 0.6527(4) 0.1572(4) -0.2024(4) 0.0692(18) Uani 1 1 d . . .
H99A H 0.6926 0.1995 -0.2075 0.083 Uiso 1 1 calc R . .
H99B H 0.6149 0.1737 -0.1879 0.083 Uiso 1 1 calc R . .
C100 C 0.6019(5) 0.0925(5) -0.2657(4) 0.080(2) Uani 1 1 d . . .
H10A H 0.5579 0.0523 -0.2618 0.096 Uiso 1 1 calc R . .
H10B H 0.5739 0.1085 -0.2998 0.096 Uiso 1 1 calc R . .
C101 C 0.8688(4) 0.8339(4) 0.1034(3) 0.0592(16) Uani 1 1 d . . .
H10C H 0.8335 0.8463 0.1238 0.071 Uiso 1 1 calc R . .
H10D H 0.9272 0.8739 0.1279 0.071 Uiso 1 1 calc R . .
C102 C 0.8673(4) 0.7607(4) 0.1054(3) 0.0552(14) Uani 1 1 d . . .
H10E H 0.9066 0.7504 0.0887 0.066 Uiso 1 1 calc R . .
H10F H 0.8850 0.7623 0.1505 0.066 Uiso 1 1 calc R . .
C103 C 0.7746(4) 0.6261(3) 0.0588(3) 0.0505(13) Uani 1 1 d . . .
H10G H 0.7920 0.6227 0.1023 0.061 Uiso 1 1 calc R . .
H10H H 0.8138 0.6179 0.0409 0.061 Uiso 1 1 calc R . .
C104 C 0.6867(4) 0.5660(3) 0.0157(3) 0.0535(14) Uani 1 1 d . . .
H10I H 0.6468 0.5795 0.0294 0.064 Uiso 1 1 calc R . .
H10J H 0.6827 0.5189 0.0223 0.064 Uiso 1 1 calc R . .
C105 C 0.6593(4) 0.5520(3) -0.0560(3) 0.0535(14) Uani 1 1 d . . .
H10K H 0.7041 0.5477 -0.0686 0.064 Uiso 1 1 calc R . .
H10L H 0.6078 0.5043 -0.0810 0.064 Uiso 1 1 calc R . .
C106 C 0.6200(4) 0.6027(4) -0.1405(3) 0.0624(16) Uani 1 1 d . . .
H10M H 0.5666 0.5572 -0.1681 0.075 Uiso 1 1 calc R . .
H10N H 0.6648 0.5972 -0.1524 0.075 Uiso 1 1 calc R . .
C107 C 0.6104(4) 0.6708(4) -0.1504(3) 0.0663(17) Uani 1 1 d . . .
H10O H 0.5985 0.6667 -0.1958 0.080 Uiso 1 1 calc R . .
H10P H 0.5626 0.6739 -0.1417 0.080 Uiso 1 1 calc R . .
N1 N 1.1445(3) 0.5451(3) 0.6577(2) 0.0534(12) Uani 1 1 d . . .
N2 N 1.1184(2) 0.5544(2) -0.07588(19) 0.0353(8) Uani 1 1 d . . .
N3 N 0.4069(3) -0.1888(2) -0.0583(2) 0.0441(10) Uani 1 1 d . D .
N4 N 1.4292(4) 0.6480(5) 0.3808(4) 0.1002(18) Uani 1 1 d DU A .
H4A H 1.4596 0.6770 0.3638 0.120 Uiso 1 1 calc R . .
H4B H 1.4569 0.6688 0.4253 0.120 Uiso 1 1 calc R . .
N5 N 1.2695(6) 0.5279(6) 0.3234(5) 0.138(3) Uani 1 1 d DU A .
H5A H 1.2616 0.5094 0.2807 0.166 Uiso 1 1 calc R . .
N6 N 1.1840(4) 0.6283(4) 0.3156(3) 0.0811(17) Uani 1 1 d DU A .
H6B H 1.1684 0.6213 0.2719 0.097 Uiso 1 1 calc R . .
N7 N 1.3399(5) 0.7533(5) 0.3764(5) 0.122(3) Uani 1 1 d DU A .
H7A H 1.3617 0.7751 0.4208 0.146 Uiso 1 1 calc R . .
H7B H 1.3802 0.7759 0.3631 0.146 Uiso 1 1 calc R . .
N8 N 0.6964(5) 0.0346(4) 0.4272(3) 0.112(3) Uani 1 1 d . D .
H8C H 0.6634 -0.0153 0.4029 0.134 Uiso 1 1 calc R . .
H8D H 0.7440 0.0402 0.4597 0.134 Uiso 1 1 calc R . .
N9 N 0.6467(4) 0.1372(5) 0.3852(3) 0.093(2) Uani 1 1 d . D .
H9A H 0.6814 0.1824 0.4197 0.112 Uiso 1 1 calc R . .
N10 N 0.7607(4) 0.1572(3) 0.3132(3) 0.0694(15) Uani 1 1 d . D .
H10Q H 0.8020 0.2037 0.3435 0.083 Uiso 1 1 calc R . .
N11 N 0.8167(5) 0.0604(4) 0.3536(4) 0.101(2) Uani 1 1 d . D .
H11A H 0.8542 0.0643 0.3924 0.121 Uiso 1 1 calc R . .
H11B H 0.7899 0.0112 0.3264 0.121 Uiso 1 1 calc R . .
N12 N 0.6875(5) 0.6152(5) 0.5285(4) 0.116(3) Uani 1 1 d DU G .
H12A H 0.7162 0.5948 0.5528 0.139 Uiso 1 1 calc R . .
H12B H 0.6407 0.6105 0.5362 0.139 Uiso 1 1 calc R . .
N13 N 0.7709(5) 0.6851(4) 0.4632(4) 0.095(2) Uani 1 1 d DU G .
H13A H 0.7329 0.6935 0.4324 0.114 Uiso 1 1 calc R . .
N14 N 0.8493(6) 0.8356(5) 0.5597(4) 0.116(2) Uani 1 1 d DU G .
H14A H 0.8145 0.8513 0.5339 0.139 Uiso 1 1 calc R . .
N15 N 0.7564(7) 0.7704(6) 0.6328(5) 0.136(3) Uani 1 1 d DU G .
H15A H 0.7016 0.7612 0.6251 0.163 Uiso 1 1 calc R . .
H15B H 0.7768 0.7515 0.6632 0.163 Uiso 1 1 calc R . .
N16 N 0.8035(4) 0.0123(3) -0.2389(4) 0.0807(19) Uani 1 1 d . . .
H16C H 0.7620 -0.0333 -0.2691 0.097 Uiso 1 1 calc R . .
H16D H 0.8314 0.0375 -0.2594 0.097 Uiso 1 1 calc R . .
N17 N 0.8380(4) 0.0835(3) -0.1115(3) 0.0721(16) Uani 1 1 d . . .
H17A H 0.8119 0.0443 -0.1000 0.086 Uiso 1 1 calc R . .
N18 N 0.6991(3) 0.1335(3) -0.1543(3) 0.0585(13) Uani 1 1 d . . .
H18A H 0.6584 0.0992 -0.1471 0.070 Uiso 1 1 calc R . .
N19 N 0.6594(4) 0.0644(4) -0.2836(3) 0.0780(17) Uani 1 1 d . . .
H19A H 0.6849 0.0924 -0.3037 0.094 Uiso 1 1 calc R . .
H19B H 0.6292 0.0156 -0.3117 0.094 Uiso 1 1 calc R . .
N20 N 0.8363(3) 0.8287(3) 0.0351(3) 0.0543(12) Uani 1 1 d . . .
H20A H 0.8784 0.8365 0.0210 0.065 Uiso 1 1 calc R . .
H20B H 0.8171 0.8642 0.0314 0.065 Uiso 1 1 calc R . .
N21 N 0.7810(3) 0.7020(3) 0.0651(2) 0.0449(10) Uani 1 1 d . . .
H21A H 0.7485 0.7098 0.0866 0.054 Uiso 1 1 calc R . .
N22 N 0.6421(3) 0.6129(3) -0.0722(2) 0.0483(11) Uani 1 1 d . . .
H22A H 0.5955 0.6116 -0.0646 0.058 Uiso 1 1 calc R . .
N23 N 0.6877(3) 0.7377(3) -0.1067(2) 0.0547(12) Uani 1 1 d . . .
H23A H 0.6764 0.7784 -0.0988 0.066 Uiso 1 1 calc R . .
H23B H 0.7256 0.7460 -0.1249 0.066 Uiso 1 1 calc R . .
Ni1 Ni 1.30835(6) 0.64077(9) 0.35014(5) 0.0831(5) Uani 1 1 d U . .
Ni2 Ni 0.72784(8) 0.09415(7) 0.36914(5) 0.0731(4) Uani 1 1 d . . .
Ni3 Ni 0.76850(8) 0.73218(8) 0.55100(6) 0.0735(3) Uani 1 1 d U . .
Ni4 Ni 0.75016(7) 0.07271(6) -0.19876(6) 0.0605(3) Uani 1 1 d . . .
Ni5 Ni 0.73798(5) 0.72197(5) -0.02015(4) 0.0411(2) Uani 1 1 d . . .
O3 O 0.8218(4) 0.1893(3) 0.4481(2) 0.0892(17) Uani 1 1 d . D .
O4 O 0.8788(5) 0.1418(4) 0.5154(4) 0.163(4) Uani 1 1 d . . .
O7 O 1.2914(3) 0.6291(3) 0.2563(2) 0.0770(15) Uani 1 1 d . A .
O8 O 1.4198(3) 0.6888(4) 0.2623(2) 0.108(2) Uani 1 1 d . . .
O9 O 0.8341(3) 0.1745(2) -0.1930(2) 0.0628(11) Uani 1 1 d . . .
O10 O 0.8966(3) 0.1493(3) -0.2576(2) 0.0676(12) Uani 1 1 d . . .
O11 O 0.8228(2) 0.6889(2) -0.04486(18) 0.0445(8) Uani 1 1 d . . .
O12 O 0.8309(4) 0.7271(4) -0.1259(3) 0.107(2) Uani 1 1 d . . .
O15 O 0.6616(3) -0.0164(2) -0.1915(3) 0.0808(16) Uani 1 1 d . . .
O16 O 0.6374(3) -0.1257(3) -0.2583(3) 0.0770(14) Uani 1 1 d . . .
O1W O 0.6584(3) 0.7425(4) 0.4962(3) 0.0903(17) Uani 1 1 d . G .
O2W O 0.6529(2) 0.7553(2) 0.0075(2) 0.0490(9) Uani 1 1 d . . .
P1 P 0.6574(4) 0.4799(3) 0.1649(3) 0.0545(9) Uani 0.538(7) 1 d PDU F 1
F1 F 0.5661(4) 0.4779(5) 0.1387(4) 0.096(3) Uani 0.538(7) 1 d PDU F 1
F5 F 0.6326(6) 0.4267(5) 0.0944(4) 0.080(4) Uani 0.538(7) 1 d PDU F 1
F6 F 0.6800(5) 0.5315(4) 0.2342(3) 0.073(2) Uani 0.538(7) 1 d PDU F 1
F3 F 0.6891(5) 0.5491(4) 0.1465(4) 0.086(3) Uani 0.538(7) 1 d PDU F 1
F4 F 0.6191(5) 0.4102(4) 0.1823(4) 0.098(3) Uani 0.538(7) 1 d PDU F 1
F2 F 0.7447(4) 0.4806(5) 0.1887(4) 0.092(3) Uani 0.538(7) 1 d PDU F 1
P1' P 0.6413(4) 0.4638(4) 0.1503(3) 0.0545(9) Uani 0.462(7) 1 d PDU F 2
F1' F 0.5950(7) 0.5096(5) 0.1237(5) 0.118(4) Uani 0.462(7) 1 d PDU F 2
F5' F 0.6340(6) 0.4266(5) 0.0812(4) 0.060(3) Uani 0.462(7) 1 d PDU F 2
F6' F 0.6462(7) 0.5000(6) 0.2189(4) 0.118(5) Uani 0.462(7) 1 d PDU F 2
F3' F 0.7278(6) 0.5286(5) 0.1668(5) 0.121(5) Uani 0.462(7) 1 d PDU F 2
F4' F 0.5530(4) 0.3996(4) 0.1325(4) 0.078(3) Uani 0.462(7) 1 d PDU F 2
F2' F 0.6868(5) 0.4185(5) 0.1769(4) 0.076(3) Uani 0.462(7) 1 d PDU F 2
O5 O 0.8755(4) 0.7198(4) 0.5969(3) 0.0591(14) Uani 0.683(8) 1 d PDU G 1
O6 O 0.8710(5) 0.7099(5) 0.6897(3) 0.0771(18) Uani 0.683(8) 1 d PDU G 1
C17 C 0.9026(5) 0.7090(3) 0.6471(3) 0.0695(15) Uani 0.683(8) 1 d PDU G 1
C18 C 0.9770(4) 0.6918(4) 0.6648(3) 0.0664(12) Uani 0.683(8) 1 d PDU G 1
O5' O 0.8546(9) 0.6876(8) 0.6030(6) 0.075(2) Uani 0.317(8) 1 d PDU G 2
O6' O 0.9111(9) 0.7649(8) 0.7045(6) 0.060(2) Uani 0.317(8) 1 d PDU G 2
C17' C 0.9193(9) 0.7343(11) 0.6563(7) 0.0685(17) Uani 0.317(8) 1 d PDU G 2
C18' C 0.9770(4) 0.6918(4) 0.6648(3) 0.0664(12) Uani 0.317(8) 1 d PDU G 2
O3W O 0.5600(11) 0.6987(10) 0.5597(9) 0.025(4) Uani 0.15 1 d PU . .
O3WA O 0.5226(4) 0.5694(4) 0.5455(3) 0.0885(19) Uani 0.85 1 d PU . .
O4W O 0.5869(19) 0.7417(16) 0.6626(15) 0.090(8) Uani 0.20 1 d PU . .
O4WA O 0.6494(5) 0.7404(5) 0.7103(4) 0.105(2) Uani 0.80 1 d PU . .
O5W O 0.7902(6) 0.7152(6) 0.7492(5) 0.098(3) Uani 0.65 1 d PU . .
O5WA O 0.7498(9) 0.6240(9) 0.7365(7) 0.076(4) Uani 0.35 1 d PU . .
O6W O 0.5381(5) 0.6293(5) 0.2492(4) 0.0523(18) Uani 0.50 1 d PU . .
O6WA O 0.5530(10) 0.6972(10) 0.2513(8) 0.080(4) Uani 0.30 1 d PU . .
O6WB O 0.6265(14) 0.6442(13) 0.3347(11) 0.066(6) Uani 0.20 1 d PU . .
O7W O 0.9343(6) 0.8971(5) 0.9511(5) 0.070(2) Uani 0.50 1 d PU . .
O7WA O 0.8865(8) 1.0081(7) 0.9910(8) 0.118(5) Uani 0.50 1 d P . .
O8W O 0.4499(4) 0.4922(4) 0.7082(3) 0.108(2) Uani 1 1 d U . .
O9W O 0.5289(3) 0.6466(3) 0.0206(2) 0.0660(11) Uani 1 1 d U . .
O10W O 0.7201(3) 0.7396(3) 0.1686(3) 0.0787(14) Uani 1 1 d U . .
O11W O 0.5640(3) 0.6293(3) 0.1395(2) 0.0748(13) Uani 1 1 d U . .
O12W O 0.9187(4) 0.9615(4) 0.2675(3) 0.111(2) Uani 1 1 d U . .
O13W O 0.5567(6) 0.5971(5) 0.6727(4) 0.150(3) Uani 1 1 d U . .
O14W O 0.9543(6) 0.0658(5) 0.5695(4) 0.140(3) Uani 1 1 d U . .
O15W O 0.0123(3) 0.1297(3) 0.7010(3) 0.0890(16) Uani 1 1 d U . .
O16W O 0.2531(3) 0.1126(3) 0.8011(3) 0.0896(16) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 Ni1 122.4(6) . .
O2 C1 O1 122.0(8) . .
O2 C1 C2 117.4(8) . .
O1 C1 C2 120.7(8) . .
C3 C2 C7 120.0 . .
C3 C2 C1 122.5(5) . .
C7 C2 C1 117.1(5) . .
C4 C3 C2 120.0 . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4C 120.0 . .
C5 C4 H4C 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 119.6(5) . .
C4 C5 C8 120.4(5) . .
C7 C6 C5 120.0 . .
C7 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7C 120.0 . .
C2 C7 H7C 120.0 . .
C5 C8 N1 116.9(6) . .
C5 C8 H8A 108.1 . .
N1 C8 H8A 108.1 . .
C5 C8 H8B 108.1 . .
N1 C8 H8B 108.1 . .
H8A C8 H8B 107.3 . .
C1' O1' Ni1 126.2(8) . .
O2' C1' O1' 132.4(10) . .
O2' C1' C2' 114.1(10) . .
O1' C1' C2' 113.5(9) . .
C3' C2' C7' 120.0 . .
C3' C2' C1' 116.7(6) . .
C7' C2' C1' 122.0(6) . .
C2' C3' C4' 120.0 . .
C2' C3' H3'A 120.0 . .
C4' C3' H3'A 120.0 . .
C3' C4' C5' 120.0 . .
C3' C4' H4'A 120.0 . .
C5' C4' H4'A 120.0 . .
C4' C5' C6' 120.0 . .
C7' C6' C5' 120.0 . .
C7' C6' H6'A 120.0 . .
C5' C6' H6'A 120.0 . .
C6' C7' C2' 120.0 . .
C6' C7' H7'A 120.0 . .
C2' C7' H7'A 120.0 . .
O4 C9 O3 124.2(8) . .
O4 C9 C10 119.7(7) . .
O3 C9 C10 116.1(7) . .
C15 C10 C11 118.8(7) . .
C15 C10 C9 120.4(6) . .
C11 C10 C9 120.8(7) . .
C12 C11 C10 120.3(7) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 121.4(6) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C14 117.7(7) . .
C12 C13 C16 121.9(6) . .
C14 C13 C16 120.4(7) . .
C15 C14 C13 120.4(7) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C10 C15 C14 121.3(6) . .
C10 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
N1 C16 C13 112.3(5) . .
N1 C16 H16A 109.1 . .
C13 C16 H16A 109.1 . .
N1 C16 H16B 109.1 . .
C13 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
C18 C19 C20 121.4(6) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C19 120.6(6) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 118.3(6) . .
C20 C21 C24 121.4(5) . .
C22 C21 C24 120.3(5) . .
C23 C22 C21 121.4(6) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 C18 119.7(6) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
N1 C24 C21 111.2(5) . .
N1 C24 H24A 109.4 . .
C21 C24 H24A 109.4 . .
N1 C24 H24B 109.4 . .
C21 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
O7 C25 O8 124.7(6) . .
O7 C25 C26 116.2(5) . .
O8 C25 C26 119.2(5) . .
C31 C26 C27 118.3(5) . .
C31 C26 C25 120.9(5) . .
C27 C26 C25 120.8(5) . .
C28 C27 C26 121.1(5) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 120.8(5) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 118.4(5) . .
C30 C29 C32 121.0(4) . .
C28 C29 C32 120.7(5) . .
C31 C30 C29 120.9(5) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C26 120.5(5) . .
C30 C31 H31 119.7 . .
C26 C31 H31 119.7 . .
N2 C32 C29 111.8(4) . .
N2 C32 H32A 109.3 . .
C29 C32 H32A 109.3 . .
N2 C32 H32B 109.3 . .
C29 C32 H32B 109.3 . .
H32A C32 H32B 107.9 . .
O9 C33 O10 124.6(6) . .
O9 C33 C34 116.5(5) . .
O10 C33 C34 118.8(5) . .
C39 C34 C35 118.5(5) . .
C39 C34 C33 121.2(5) . .
C35 C34 C33 120.3(5) . .
C36 C35 C34 121.2(5) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 120.6(5) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C38 C37 C36 117.9(5) . .
C38 C37 C40 122.3(5) . .
C36 C37 C40 119.7(5) . .
C37 C38 C39 121.8(5) . .
C37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C34 C39 C38 119.9(5) . .
C34 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
N2 C40 C37 112.5(4) . .
N2 C40 H40A 109.1 . .
C37 C40 H40A 109.1 . .
N2 C40 H40B 109.1 . .
C37 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
O11 C41 O12 125.2(5) . .
O11 C41 C42 117.2(4) . .
O12 C41 C42 117.5(5) . .
C47 C42 C43 119.3(4) . .
C47 C42 C41 120.6(4) . .
C43 C42 C41 120.1(4) . .
C44 C43 C42 120.0(4) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.9(4) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C44 C45 C46 118.6(4) . .
C44 C45 C48 120.1(4) . .
C46 C45 C48 121.3(4) . .
C47 C46 C45 120.8(5) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C42 C47 C46 120.4(5) . .
C42 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
N2 C48 C45 111.2(4) . .
N2 C48 H48A 109.4 . .
C45 C48 H48A 109.4 . .
N2 C48 H48B 109.4 . .
C45 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
O14 C49 O13 124.1(7) . .
O14 C49 C50 118.2(7) . .
O13 C49 C50 117.7(7) . .
C49 O13 Ni2 130.5(6) . .
O13' C49' O14' 122.9(15) . .
O13' C49' C50 118.6(19) . .
O14' C49' C50 118.5(16) . .
C49' O13' Ni2 122.7(18) . .
C51 C50 C55 118.9(5) . .
C51 C50 C49 119.1(6) . .
C55 C50 C49 121.7(6) . .
C51 C50 C49' 127.5(8) . .
C55 C50 C49' 111.9(8) . .
C49 C50 C49' 21.1(6) . .
C52 C51 C50 121.0(5) . .
C52 C51 H51 119.5 . .
C50 C51 H51 119.5 . .
C51 C52 C53 121.0(6) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C54 C53 C52 118.3(5) . .
C54 C53 C56 119.9(5) . .
C52 C53 C56 121.8(5) . .
C53 C54 C55 120.8(5) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C54 C55 C50 119.9(5) . .
C54 C55 H55 120.0 . .
C50 C55 H55 120.0 . .
N3 C56 C53 112.7(4) . .
N3 C56 H56A 109.0 . .
C53 C56 H56A 109.0 . .
N3 C56 H56B 109.0 . .
C53 C56 H56B 109.0 . .
H56A C56 H56B 107.8 . .
O15 C57 O16 125.1(7) . .
O15 C57 C58 116.1(6) . .
O16 C57 C58 118.8(6) . .
C59 C58 C63 118.2(6) . .
C59 C58 C57 120.1(6) . .
C63 C58 C57 121.7(6) . .
C58 C59 C60 121.1(6) . .
C58 C59 H59 119.5 . .
C60 C59 H59 119.5 . .
C61 C60 C59 120.1(6) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C62 C61 C60 118.9(6) . .
C62 C61 C64 122.0(5) . .
C60 C61 C64 119.1(5) . .
C61 C62 C63 121.0(5) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C62 C63 C58 120.8(6) . .
C62 C63 H63 119.6 . .
C58 C63 H63 119.6 . .
N3 C64 C61 110.6(4) . .
N3 C64 H64A 109.5 . .
C61 C64 H64A 109.5 . .
N3 C64 H64B 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
O17 C65 O18 123.8(9) . .
O17 C65 C66 115.4(10) . .
O18 C65 C66 120.7(8) . .
O17' C65' O18' 125.3(10) . .
O17' C65' C66 118.4(10) . .
O18' C65' C66 116.0(8) . .
C71 C66 C67 119.1(5) . .
C71 C66 C65 118.9(6) . .
C67 C66 C65 120.6(6) . .
C71 C66 C65' 119.0(6) . .
C67 C66 C65' 121.2(6) . .
C65 C66 C65' 19.3(5) . .
C68 C67 C66 120.0(5) . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C69 C68 C67 121.3(5) . .
C69 C68 H68 119.3 . .
C67 C68 H68 119.3 . .
C68 C69 C70 118.3(5) . .
C68 C69 C72 123.0(5) . .
C70 C69 C72 118.7(5) . .
C71 C70 C69 121.1(5) . .
C71 C70 H70 119.5 . .
C69 C70 H70 119.5 . .
C70 C71 C66 120.2(5) . .
C70 C71 H71 119.9 . .
C66 C71 H71 119.9 . .
N3 C72 C69 109.7(4) . .
N3 C72 H72A 109.7 . .
C69 C72 H72A 109.7 . .
N3 C72 H72B 109.7 . .
C69 C72 H72B 109.7 . .
H72A C72 H72B 108.2 . .
N4 C73 C74 107.9(10) . .
N4 C73 H73A 110.1 . .
C74 C73 H73A 110.1 . .
N4 C73 H73B 110.1 . .
C74 C73 H73B 110.1 . .
H73A C73 H73B 108.4 . .
N5 C74 C73 106.3(10) . .
N5 C74 H74A 110.5 . .
C73 C74 H74A 110.5 . .
N5 C74 H74B 110.5 . .
C73 C74 H74B 110.5 . .
H74A C74 H74B 108.7 . .
C76 C75 N5 110.0(10) . .
C76 C75 H75A 109.7 . .
N5 C75 H75A 109.7 . .
C76 C75 H75B 109.7 . .
N5 C75 H75B 109.7 . .
H75A C75 H75B 108.2 . .
C77 C76 C75 113.5(10) . .
C77 C76 H76A 108.9 . .
C75 C76 H76A 108.9 . .
C77 C76 H76B 108.9 . .
C75 C76 H76B 108.9 . .
H76A C76 H76B 107.7 . .
N6 C77 C76 113.1(8) . .
N6 C77 H77A 109.0 . .
C76 C77 H77A 109.0 . .
N6 C77 H77B 109.0 . .
C76 C77 H77B 109.0 . .
H77A C77 H77B 107.8 . .
N6 C78 C79 110.8(8) . .
N6 C78 H78A 109.5 . .
C79 C78 H78A 109.5 . .
N6 C78 H78B 109.5 . .
C79 C78 H78B 109.5 . .
H78A C78 H78B 108.1 . .
N7 C79 C78 108.1(9) . .
N7 C79 H79A 110.1 . .
C78 C79 H79A 110.1 . .
N7 C79 H79B 110.1 . .
C78 C79 H79B 110.1 . .
H79A C79 H79B 108.4 . .
C81 C80 N8 110.1(9) . .
C81 C80 H80A 109.6 . .
N8 C80 H80A 109.6 . .
C81 C80 H80B 109.6 . .
N8 C80 H80B 109.6 . .
H80A C80 H80B 108.2 . .
N9 C81 C80 113.5(10) . .
N9 C81 H81A 108.9 . .
C80 C81 H81A 108.9 . .
N9 C81 H81B 108.9 . .
C80 C81 H81B 108.9 . .
H81A C81 H81B 107.7 . .
N9 C82 C83 113.0(7) . .
N9 C82 H82A 109.0 . .
C83 C82 H82A 109.0 . .
N9 C82 H82B 109.0 . .
C83 C82 H82B 109.0 . .
H82A C82 H82B 107.8 . .
C82 C83 C84 115.3(8) . .
C82 C83 H83A 108.4 . .
C84 C83 H83A 108.4 . .
C82 C83 H83B 108.4 . .
C84 C83 H83B 108.4 . .
H83A C83 H83B 107.5 . .
N10 C84 C83 113.3(6) . .
N10 C84 H84A 108.9 . .
C83 C84 H84A 108.9 . .
N10 C84 H84B 108.9 . .
C83 C84 H84B 108.9 . .
H84A C84 H84B 107.7 . .
N10 C85 C86 112.2(8) . .
N10 C85 H85A 109.2 . .
C86 C85 H85A 109.2 . .
N10 C85 H85B 109.2 . .
C86 C85 H85B 109.2 . .
H85A C85 H85B 107.9 . .
C85 C86 N11 107.3(8) . .
C85 C86 H86A 110.2 . .
N11 C86 H86A 110.2 . .
C85 C86 H86B 110.2 . .
N11 C86 H86B 110.2 . .
H86A C86 H86B 108.5 . .
N12 C87 C88 110.8(10) . .
N12 C87 H87A 109.5 . .
C88 C87 H87A 109.5 . .
N12 C87 H87B 109.5 . .
C88 C87 H87B 109.5 . .
H87A C87 H87B 108.1 . .
N13 C88 C87 106.4(9) . .
N13 C88 H88A 110.5 . .
C87 C88 H88A 110.5 . .
N13 C88 H88B 110.5 . .
C87 C88 H88B 110.5 . .
H88A C88 H88B 108.6 . .
N13 C89 C90 107.4(10) . .
N13 C89 H89A 110.2 . .
C90 C89 H89A 110.2 . .
N13 C89 H89B 110.2 . .
C90 C89 H89B 110.2 . .
H89A C89 H89B 108.5 . .
C91 C90 C89 121.7(12) . .
C91 C90 H90A 106.9 . .
C89 C90 H90A 106.9 . .
C91 C90 H90B 106.9 . .
C89 C90 H90B 106.9 . .
H90A C90 H90B 106.7 . .
N14 C91 C90 114.8(12) . .
N14 C91 H91A 108.6 . .
C90 C91 H91A 108.6 . .
N14 C91 H91B 108.6 . .
C90 C91 H91B 108.6 . .
H91A C91 H91B 107.6 . .
N14 C92 C93 109.5(11) . .
N14 C92 H92A 109.8 . .
C93 C92 H92A 109.8 . .
N14 C92 H92B 109.8 . .
C93 C92 H92B 109.8 . .
H92A C92 H92B 108.2 . .
N15 C93 C92 128.1(11) . .
N15 C93 H93A 105.3 . .
C92 C93 H93A 105.3 . .
N15 C93 H93B 105.3 . .
C92 C93 H93B 105.3 . .
H93A C93 H93B 106.0 . .
N16 C94 C95 108.5(7) . .
N16 C94 H94A 110.0 . .
C95 C94 H94A 110.0 . .
N16 C94 H94B 110.0 . .
C95 C94 H94B 110.0 . .
H94A C94 H94B 108.4 . .
N17 C95 C94 107.6(7) . .
N17 C95 H95A 110.2 . .
C94 C95 H95A 110.2 . .
N17 C95 H95B 110.2 . .
C94 C95 H95B 110.2 . .
H95A C95 H95B 108.5 . .
N17 C96 C97 111.3(6) . .
N17 C96 H96A 109.4 . .
C97 C96 H96A 109.4 . .
N17 C96 H96B 109.4 . .
C97 C96 H96B 109.4 . .
H96A C96 H96B 108.0 . .
C98 C97 C96 114.9(6) . .
C98 C97 H97A 108.5 . .
C96 C97 H97A 108.5 . .
C98 C97 H97B 108.5 . .
C96 C97 H97B 108.5 . .
H97A C97 H97B 107.5 . .
N18 C98 C97 111.8(6) . .
N18 C98 H98A 109.3 . .
C97 C98 H98A 109.3 . .
N18 C98 H98B 109.3 . .
C97 C98 H98B 109.3 . .
H98A C98 H98B 107.9 . .
N18 C99 C100 108.6(6) . .
N18 C99 H99A 110.0 . .
C100 C99 H99A 110.0 . .
N18 C99 H99B 110.0 . .
C100 C99 H99B 110.0 . .
H99A C99 H99B 108.3 . .
N19 C100 C99 108.9(6) . .
N19 C100 H10A 109.9 . .
C99 C100 H10A 109.9 . .
N19 C100 H10B 109.9 . .
C99 C100 H10B 109.9 . .
H10A C100 H10B 108.3 . .
N20 C101 C102 109.2(5) . .
N20 C101 H10C 109.8 . .
C102 C101 H10C 109.8 . .
N20 C101 H10D 109.8 . .
C102 C101 H10D 109.8 . .
H10C C101 H10D 108.3 . .
N21 C102 C101 108.4(4) . .
N21 C102 H10E 110.0 . .
C101 C102 H10E 110.0 . .
N21 C102 H10F 110.0 . .
C101 C102 H10F 110.0 . .
H10E C102 H10F 108.4 . .
N21 C103 C104 112.4(4) . .
N21 C103 H10G 109.1 . .
C104 C103 H10G 109.1 . .
N21 C103 H10H 109.1 . .
C104 C103 H10H 109.1 . .
H10G C103 H10H 107.9 . .
C103 C104 C105 115.1(5) . .
C103 C104 H10I 108.5 . .
C105 C104 H10I 108.5 . .
C103 C104 H10J 108.5 . .
C105 C104 H10J 108.5 . .
H10I C104 H10J 107.5 . .
N22 C105 C104 111.7(5) . .
N22 C105 H10K 109.3 . .
C104 C105 H10K 109.3 . .
N22 C105 H10L 109.3 . .
C104 C105 H10L 109.3 . .
H10K C105 H10L 107.9 . .
N22 C106 C107 108.1(5) . .
N22 C106 H10M 110.1 . .
C107 C106 H10M 110.1 . .
N22 C106 H10N 110.1 . .
C107 C106 H10N 110.1 . .
H10M C106 H10N 108.4 . .
N23 C107 C106 109.4(5) . .
N23 C107 H10O 109.8 . .
C106 C107 H10O 109.8 . .
N23 C107 H10P 109.8 . .
C106 C107 H10P 109.8 . .
H10O C107 H10P 108.2 . .
C16 N1 C8 111.1(5) . .
C16 N1 C24 110.7(4) . .
C8 N1 C24 109.8(5) . .
C48 N2 C32 111.0(4) . .
C48 N2 C40 110.7(4) . .
C32 N2 C40 110.0(4) . .
C56 N3 C64 111.6(4) . .
C56 N3 C72 109.8(4) . .
C64 N3 C72 112.0(4) . .
C73 N4 Ni1 106.1(6) . .
C73 N4 H4A 110.5 . .
Ni1 N4 H4A 110.5 . .
C73 N4 H4B 110.5 . .
Ni1 N4 H4B 110.5 . .
H4A N4 H4B 108.7 . .
C74 N5 C75 112.0(9) . .
C74 N5 Ni1 103.7(8) . .
C75 N5 Ni1 117.2(9) . .
C74 N5 H5A 107.8 . .
C75 N5 H5A 107.8 . .
Ni1 N5 H5A 107.8 . .
C77 N6 C78 114.6(7) . .
C77 N6 Ni1 120.3(6) . .
C78 N6 Ni1 105.8(5) . .
C77 N6 H6B 104.9 . .
C78 N6 H6B 104.9 . .
Ni1 N6 H6B 104.9 . .
C79 N7 Ni1 108.8(7) . .
C79 N7 H7A 109.9 . .
Ni1 N7 H7A 109.9 . .
C79 N7 H7B 109.9 . .
Ni1 N7 H7B 109.9 . .
H7A N7 H7B 108.3 . .
C80 N8 Ni2 104.3(6) . .
C80 N8 H8C 110.9 . .
Ni2 N8 H8C 110.9 . .
C80 N8 H8D 110.9 . .
Ni2 N8 H8D 110.9 . .
H8C N8 H8D 108.9 . .
C81 N9 C82 116.5(8) . .
C81 N9 Ni2 107.3(8) . .
C82 N9 Ni2 116.8(6) . .
C81 N9 H9A 104.9 . .
C82 N9 H9A 104.9 . .
Ni2 N9 H9A 104.9 . .
C84 N10 C85 116.2(6) . .
C84 N10 Ni2 116.6(5) . .
C85 N10 Ni2 108.7(5) . .
C84 N10 H10Q 104.6 . .
C85 N10 H10Q 104.6 . .
Ni2 N10 H10Q 104.6 . .
C86 N11 Ni2 110.6(5) . .
C86 N11 H11A 109.5 . .
Ni2 N11 H11A 109.5 . .
C86 N11 H11B 109.5 . .
Ni2 N11 H11B 109.5 . .
H11A N11 H11B 108.1 . .
C87 N12 Ni3 104.2(7) . .
C87 N12 H12A 110.9 . .
Ni3 N12 H12A 110.9 . .
C87 N12 H12B 110.9 . .
Ni3 N12 H12B 110.9 . .
H12A N12 H12B 108.9 . .
C89 N13 C88 104.4(8) . .
C89 N13 Ni3 123.2(7) . .
C88 N13 Ni3 110.9(7) . .
C89 N13 H13A 105.7 . .
C88 N13 H13A 105.7 . .
Ni3 N13 H13A 105.7 . .
C91 N14 C92 119.2(10) . .
C91 N14 Ni3 118.8(8) . .
C92 N14 Ni3 104.3(8) . .
C91 N14 H14A 104.2 . .
C92 N14 H14A 104.2 . .
Ni3 N14 H14A 104.2 . .
C93 N15 Ni3 97.4(7) . .
C93 N15 H15A 112.3 . .
Ni3 N15 H15A 112.3 . .
C93 N15 H15B 112.3 . .
Ni3 N15 H15B 112.3 . .
H15A N15 H15B 109.9 . .
C94 N16 Ni4 108.9(5) . .
C94 N16 H16C 109.9 . .
Ni4 N16 H16C 109.9 . .
C94 N16 H16D 109.9 . .
Ni4 N16 H16D 109.9 . .
H16C N16 H16D 108.3 . .
C96 N17 C95 112.4(6) . .
C96 N17 Ni4 117.0(5) . .
C95 N17 Ni4 105.5(5) . .
C96 N17 H17A 107.2 . .
C95 N17 H17A 107.2 . .
Ni4 N17 H17A 107.2 . .
C98 N18 C99 113.6(5) . .
C98 N18 Ni4 118.2(4) . .
C99 N18 Ni4 107.4(4) . .
C98 N18 H18A 105.5 . .
C99 N18 H18A 105.5 . .
Ni4 N18 H18A 105.5 . .
C100 N19 Ni4 108.1(5) . .
C100 N19 H19A 110.1 . .
Ni4 N19 H19A 110.1 . .
C100 N19 H19B 110.1 . .
Ni4 N19 H19B 110.1 . .
H19A N19 H19B 108.4 . .
C101 N20 Ni5 107.5(4) . .
C101 N20 H20A 110.2 . .
Ni5 N20 H20A 110.2 . .
C101 N20 H20B 110.2 . .
Ni5 N20 H20B 110.2 . .
H20A N20 H20B 108.5 . .
C102 N21 C103 112.5(4) . .
C102 N21 Ni5 106.8(3) . .
C103 N21 Ni5 117.4(4) . .
C102 N21 H21A 106.5 . .
C103 N21 H21A 106.5 . .
Ni5 N21 H21A 106.5 . .
C106 N22 C105 112.6(5) . .
C106 N22 Ni5 105.5(4) . .
C105 N22 Ni5 117.2(4) . .
C106 N22 H22A 107.0 . .
C105 N22 H22A 107.0 . .
Ni5 N22 H22A 107.0 . .
C107 N23 Ni5 108.2(4) . .
C107 N23 H23A 110.1 . .
Ni5 N23 H23A 110.1 . .
C107 N23 H23B 110.1 . .
Ni5 N23 H23B 110.1 . .
H23A N23 H23B 108.4 . .
N5 Ni1 O7 88.0(4) . .
N5 Ni1 N7 176.4(4) . .
O7 Ni1 N7 92.6(3) . .
N5 Ni1 N4 85.2(4) . .
O7 Ni1 N4 95.3(2) . .
N7 Ni1 N4 98.3(3) . .
N5 Ni1 N6 92.4(3) . .
O7 Ni1 N6 83.2(2) . .
N7 Ni1 N6 84.1(3) . .
N4 Ni1 N6 177.2(3) . .
N5 Ni1 O1' 78.3(4) . .
O7 Ni1 O1' 164.8(3) . .
N7 Ni1 O1' 100.7(4) . .
N4 Ni1 O1' 90.1(4) . .
N6 Ni1 O1' 90.7(4) . .
N5 Ni1 O1 97.7(4) . .
O7 Ni1 O1 169.3(3) . .
N7 Ni1 O1 81.2(4) . .
N4 Ni1 O1 94.2(3) . .
N6 Ni1 O1 87.5(3) . .
O1' Ni1 O1 19.6(4) . .
N9 Ni2 O13 90.8(3) . .
N9 Ni2 O3 84.9(3) . .
O13 Ni2 O3 171.7(3) . .
N9 Ni2 N11 174.8(3) . .
O13 Ni2 N11 92.2(3) . .
O3 Ni2 N11 91.6(3) . .
N9 Ni2 N8 84.4(4) . .
O13 Ni2 N8 93.0(3) . .
O3 Ni2 N8 93.7(2) . .
N11 Ni2 N8 99.6(4) . .
N9 Ni2 N10 94.5(3) . .
O13 Ni2 N10 88.6(3) . .
O3 Ni2 N10 84.7(2) . .
N11 Ni2 N10 81.3(3) . .
N8 Ni2 N10 178.1(3) . .
N9 Ni2 O13' 82.0(9) . .
O13 Ni2 O13' 8.9(9) . .
O3 Ni2 O13' 164.6(6) . .
N11 Ni2 O13' 101.0(9) . .
N8 Ni2 O13' 93.0(9) . .
N10 Ni2 O13' 88.4(9) . .
N15 Ni3 N14 94.7(4) . .
N15 Ni3 O5 94.7(3) . .
N14 Ni3 O5 86.4(3) . .
N15 Ni3 N13 175.1(4) . .
N14 Ni3 N13 89.7(4) . .
O5 Ni3 N13 87.8(3) . .
N15 Ni3 O1W 89.9(3) . .
N14 Ni3 O1W 92.9(3) . .
O5 Ni3 O1W 175.4(3) . .
N13 Ni3 O1W 87.7(3) . .
N15 Ni3 N12 94.8(4) . .
N14 Ni3 N12 170.4(4) . .
O5 Ni3 N12 91.4(3) . .
N13 Ni3 N12 81.0(3) . .
O1W Ni3 N12 88.5(3) . .
N15 Ni3 O5' 89.4(5) . .
N14 Ni3 O5' 104.3(4) . .
O5 Ni3 O5' 18.2(3) . .
N13 Ni3 O5' 91.7(4) . .
O1W Ni3 O5' 162.9(4) . .
N12 Ni3 O5' 74.5(4) . .
N16 Ni4 O9 94.1(2) . .
N16 Ni4 N17 83.5(3) . .
O9 Ni4 N17 89.7(2) . .
N16 Ni4 O15 96.4(2) . .
O9 Ni4 O15 168.89(17) . .
N17 Ni4 O15 88.1(2) . .
N16 Ni4 N19 99.4(3) . .
O9 Ni4 N19 90.4(2) . .
N17 Ni4 N19 177.1(2) . .
O15 Ni4 N19 91.2(3) . .
N16 Ni4 N18 177.5(3) . .
O9 Ni4 N18 86.37(18) . .
N17 Ni4 N18 94.1(2) . .
O15 Ni4 N18 82.94(19) . .
N19 Ni4 N18 83.0(2) . .
N21 Ni5 N23 176.64(19) . .
N21 Ni5 N20 83.3(2) . .
N23 Ni5 N20 99.4(2) . .
N21 Ni5 N22 93.93(18) . .
N23 Ni5 N22 83.3(2) . .
N20 Ni5 N22 177.2(2) . .
N21 Ni5 O11 87.40(15) . .
N23 Ni5 O11 94.52(16) . .
N20 Ni5 O11 88.95(16) . .
N22 Ni5 O11 90.10(16) . .
N21 Ni5 O2W 91.04(16) . .
N23 Ni5 O2W 87.05(17) . .
N20 Ni5 O2W 90.75(16) . .
N22 Ni5 O2W 90.12(16) . .
O11 Ni5 O2W 178.43(15) . .
C9 O3 Ni2 130.0(5) . .
C25 O7 Ni1 132.9(4) . .
C33 O9 Ni4 135.1(4) . .
C41 O11 Ni5 132.1(3) . .
C57 O15 Ni4 138.1(4) . .
F2 P1 F3 92.3(5) . .
F2 P1 F6 90.3(4) . .
F3 P1 F6 90.2(4) . .
F2 P1 F4 91.9(5) . .
F3 P1 F4 175.8(6) . .
F6 P1 F4 89.4(4) . .
F2 P1 F5 90.6(5) . .
F3 P1 F5 90.4(5) . .
F6 P1 F5 178.9(6) . .
F4 P1 F5 90.0(5) . .
F2 P1 F1 178.8(6) . .
F3 P1 F1 87.8(4) . .
F6 P1 F1 90.9(4) . .
F4 P1 F1 88.1(5) . .
F5 P1 F1 88.2(4) . .
F2' P1' F3' 90.4(5) . .
F2' P1' F6' 90.4(5) . .
F3' P1' F6' 91.0(5) . .
F2' P1' F5' 90.1(5) . .
F3' P1' F5' 90.3(5) . .
F6' P1' F5' 178.6(6) . .
F2' P1' F1' 179.7(6) . .
F3' P1' F1' 89.7(5) . .
F6' P1' F1' 89.3(5) . .
F5' P1' F1' 90.2(5) . .
F2' P1' F4' 91.2(5) . .
F3' P1' F4' 178.3(7) . .
F6' P1' F4' 89.5(5) . .
F5' P1' F4' 89.3(5) . .
F1' P1' F4' 88.7(5) . .
C17 O5 Ni3 132.9(6) . .
O5 C17 O6 125.2(8) . .
O5 C17 C18 121.7(6) . .
O6 C17 C18 113.1(6) . .
C19 C18 C23 118.5(6) . .
C19 C18 C17 125.7(6) . .
C23 C18 C17 115.8(6) . .
C17' O5' Ni3 117.0(13) . .
O6' C17' O5' 121.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.349(8) .
O1 Ni1 2.160(10) .
O2 C1 1.260(8) .
C1 C2 1.506(8) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4C 0.9500 .
C5 C6 1.3900 .
C5 C8 1.431(6) .
C6 C7 1.3900 .
C6 H6A 0.9500 .
C7 H7C 0.9500 .
C8 N1 1.463(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O1' C1' 1.302(9) .
O1' Ni1 2.115(11) .
O2' C1' 1.230(9) .
C1' C2' 1.498(9) .
C2' C3' 1.3900 .
C2' C7' 1.3900 .
C3' C4' 1.3900 .
C3' H3'A 0.9500 .
C4' C5' 1.3900 .
C4' H4'A 0.9500 .
C5' C6' 1.3900 .
C6' C7' 1.3900 .
C6' H6'A 0.9500 .
C7' H7'A 0.9500 .
C9 O4 1.237(10) .
C9 O3 1.255(8) .
C9 C10 1.489(10) .
C10 C15 1.367(10) .
C10 C11 1.397(9) .
C11 C12 1.364(10) .
C11 H11 0.9500 .
C12 C13 1.395(10) .
C12 H12 0.9500 .
C13 C14 1.396(9) .
C13 C16 1.498(10) .
C14 C15 1.381(10) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N1 1.451(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C19 C18 1.368(9) .
C19 C20 1.382(9) .
C19 H19 0.9500 .
C20 C21 1.372(8) .
C20 H20 0.9500 .
C21 C22 1.387(8) .
C21 C24 1.514(8) .
C22 C23 1.376(9) .
C22 H22 0.9500 .
C23 C18 1.399(9) .
C23 H23 0.9500 .
C24 N1 1.466(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O7 1.257(7) .
C25 O8 1.257(8) .
C25 C26 1.498(8) .
C26 C31 1.391(7) .
C26 C27 1.393(8) .
C27 C28 1.368(8) .
C27 H27 0.9500 .
C28 C29 1.394(7) .
C28 H28 0.9500 .
C29 C30 1.387(7) .
C29 C32 1.511(7) .
C30 C31 1.383(7) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 N2 1.462(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O9 1.263(7) .
C33 O10 1.275(7) .
C33 C34 1.497(8) .
C34 C39 1.390(7) .
C34 C35 1.403(7) .
C35 C36 1.373(8) .
C35 H35 0.9500 .
C36 C37 1.410(7) .
C36 H36 0.9500 .
C37 C38 1.380(7) .
C37 C40 1.492(8) .
C38 C39 1.395(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 N2 1.467(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O11 1.250(6) .
C41 O12 1.256(7) .
C41 C42 1.508(7) .
C42 C47 1.378(7) .
C42 C43 1.394(7) .
C43 C44 1.391(7) .
C43 H43 0.9500 .
C44 C45 1.381(7) .
C44 H44 0.9500 .
C45 C46 1.392(7) .
C45 C48 1.507(6) .
C46 C47 1.386(7) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 N2 1.462(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 O14 1.250(7) .
C49 O13 1.252(7) .
C49 C50 1.502(7) .
O13 Ni2 2.078(10) .
C49' O13' 1.250(10) .
C49' O14' 1.259(10) .
C49' C50 1.59(2) .
O13' Ni2 2.14(4) .
C50 C51 1.381(9) .
C50 C55 1.396(8) .
C51 C52 1.372(9) .
C51 H51 0.9500 .
C52 C53 1.392(8) .
C52 H52 0.9500 .
C53 C54 1.390(8) .
C53 C56 1.505(7) .
C54 C55 1.391(8) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 N3 1.466(7) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 O15 1.249(8) .
C57 O16 1.267(8) .
C57 C58 1.498(9) .
C58 C59 1.388(9) .
C58 C63 1.393(8) .
C59 C60 1.399(9) .
C59 H59 0.9500 .
C60 C61 1.393(8) .
C60 H60 0.9500 .
C61 C62 1.381(8) .
C61 C64 1.509(8) .
C62 C63 1.389(8) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 N3 1.467(7) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 O17 1.250(9) .
C65 O18 1.251(8) .
C65 C66 1.516(9) .
C65' O17' 1.237(9) .
C65' O18' 1.249(8) .
C65' C66 1.537(13) .
C66 C71 1.394(7) .
C66 C67 1.394(8) .
C67 C68 1.388(8) .
C67 H67 0.9500 .
C68 C69 1.384(8) .
C68 H68 0.9500 .
C69 C70 1.399(7) .
C69 C72 1.504(7) .
C70 C71 1.383(7) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 N3 1.472(7) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 N4 1.459(9) .
C73 C74 1.529(9) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 N5 1.481(9) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.505(9) .
C75 N5 1.539(15) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.493(9) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 N6 1.439(10) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 N6 1.466(8) .
C78 C79 1.511(9) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 N7 1.482(9) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.428(17) .
C80 N8 1.556(16) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 N9 1.400(12) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 N9 1.433(12) .
C82 C83 1.510(12) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.529(11) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 N10 1.409(9) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 N10 1.426(10) .
C85 C86 1.490(12) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 N11 1.497(12) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 N12 1.465(9) .
C87 C88 1.487(9) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 N13 1.462(8) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 N13 1.427(12) .
C89 C90 1.477(9) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C91 1.468(9) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 N14 1.447(15) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 N14 1.489(9) .
C92 C93 1.499(9) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 N15 1.478(9) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 N16 1.474(11) .
C94 C95 1.508(13) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 N17 1.487(9) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 N17 1.481(10) .
C96 C97 1.531(10) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.493(11) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 N18 1.466(8) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 N18 1.466(9) .
C99 C100 1.500(10) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 N19 1.495(9) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 N20 1.482(8) .
C101 C102 1.497(9) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C102 N21 1.469(7) .
C102 H10E 0.9900 .
C102 H10F 0.9900 .
C103 N21 1.486(7) .
C103 C104 1.506(9) .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C104 C105 1.516(9) .
C104 H10I 0.9900 .
C104 H10J 0.9900 .
C105 N22 1.481(7) .
C105 H10K 0.9900 .
C105 H10L 0.9900 .
C106 N22 1.461(8) .
C106 C107 1.520(9) .
C106 H10M 0.9900 .
C106 H10N 0.9900 .
C107 N23 1.456(9) .
C107 H10O 0.9900 .
C107 H10P 0.9900 .
N4 Ni1 2.076(7) .
N4 H4A 0.9200 .
N4 H4B 0.9200 .
N5 Ni1 2.049(11) .
N5 H5A 0.9300 .
N6 Ni1 2.099(6) .
N6 H6B 0.9300 .
N7 Ni1 2.063(10) .
N7 H7A 0.9200 .
N7 H7B 0.9200 .
N8 Ni2 2.096(7) .
N8 H8C 0.9200 .
N8 H8D 0.9200 .
N9 Ni2 2.073(8) .
N9 H9A 0.9300 .
N10 Ni2 2.106(6) .
N10 H10Q 0.9300 .
N11 Ni2 2.092(8) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
N12 Ni3 2.188(9) .
N12 H12A 0.9200 .
N12 H12B 0.9200 .
N13 Ni3 2.084(8) .
N13 H13A 0.9300 .
N14 Ni3 2.060(9) .
N14 H14A 0.9300 .
N15 Ni3 2.009(9) .
N15 H15A 0.9200 .
N15 H15B 0.9200 .
N16 Ni4 2.071(5) .
N16 H16C 0.9200 .
N16 H16D 0.9200 .
N17 Ni4 2.083(7) .
N17 H17A 0.9300 .
N18 Ni4 2.093(5) .
N18 H18A 0.9300 .
N19 Ni4 2.089(7) .
N19 H19A 0.9200 .
N19 H19B 0.9200 .
N20 Ni5 2.089(5) .
N20 H20A 0.9200 .
N20 H20B 0.9200 .
N21 Ni5 2.084(4) .
N21 H21A 0.9300 .
N22 Ni5 2.097(5) .
N22 H22A 0.9300 .
N23 Ni5 2.087(5) .
N23 H23A 0.9200 .
N23 H23B 0.9200 .
Ni1 O7 2.058(4) .
Ni2 O3 2.086(5) .
Ni3 O5 2.074(6) .
Ni3 O1W 2.156(5) .
Ni3 O5' 2.264(17) .
Ni4 O9 2.082(4) .
Ni4 O15 2.083(5) .
Ni5 O11 2.097(3) .
Ni5 O2W 2.137(3) .
P1 F2 1.537(7) .
P1 F3 1.549(7) .
P1 F6 1.559(7) .
P1 F4 1.564(7) .
P1 F5 1.583(7) .
P1 F1 1.599(7) .
P1' F2' 1.553(7) .
P1' F3' 1.563(8) .
P1' F6' 1.567(8) .
P1' F5' 1.567(7) .
P1' F1' 1.570(8) .
P1' F4' 1.571(7) .
O5 C17 1.222(7) .
O6 C17 1.304(7) .
C17 C18 1.497(10) .
O5' C17' 1.294(10) .
O6' C17' 1.242(10) .
O4W O4WA 1.35(3) .
O5W O5WA 1.673(18) .
O6W O6WA 1.31(2) .
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
Ni1 O1 C1 O2 45.0(7) . . . .
Ni1 O1 C1 C2 -135.6(6) . . . .
O2 C1 C2 C3 -156.1(6) . . . .
O1 C1 C2 C3 24.5(6) . . . .
O2 C1 C2 C7 30.7(6) . . . .
O1 C1 C2 C7 -148.7(6) . . . .
C7 C2 C3 C4 0.0 . . . .
C1 C2 C3 C4 -173.0(7) . . . .
C2 C3 C4 C5 0.0 . . . .
C3 C4 C5 C6 0.0 . . . .
C3 C4 C5 C8 178.3(8) . . . .
C4 C5 C6 C7 0.0 . . . .
C8 C5 C6 C7 -178.3(8) . . . .
C5 C6 C7 C2 0.0 . . . .
C3 C2 C7 C6 0.0 . . . .
C1 C2 C7 C6 173.4(7) . . . .
C6 C5 C8 N1 132.4(6) . . . .
C4 C5 C8 N1 -45.9(9) . . . .
Ni1 O1' C1' O2' -11.8(9) . . . .
Ni1 O1' C1' C2' 168.6(9) . . . .
O2' C1' C2' C3' 148.9(7) . . . .
O1' C1' C2' C3' -31.4(7) . . . .
O2' C1' C2' C7' -44.1(8) . . . .
O1' C1' C2' C7' 135.6(8) . . . .
C7' C2' C3' C4' 0.0 . . . .
C1' C2' C3' C4' 167.3(8) . . . .
C2' C3' C4' C5' 0.0 . . . .
C3' C4' C5' C6' 0.0 . . . .
C4' C5' C6' C7' 0.0 . . . .
C5' C6' C7' C2' 0.0 . . . .
C3' C2' C7' C6' 0.0 . . . .
C1' C2' C7' C6' -166.6(9) . . . .
O4 C9 C10 C15 -179.0(10) . . . .
O3 C9 C10 C15 0.5(13) . . . .
O4 C9 C10 C11 0.7(14) . . . .
O3 C9 C10 C11 -179.8(8) . . . .
C15 C10 C11 C12 1.2(11) . . . .
C9 C10 C11 C12 -178.5(7) . . . .
C10 C11 C12 C13 2.7(10) . . . .
C11 C12 C13 C14 -5.1(10) . . . .
C11 C12 C13 C16 174.7(6) . . . .
C12 C13 C14 C15 3.7(11) . . . .
C16 C13 C14 C15 -176.1(7) . . . .
C11 C10 C15 C14 -2.6(12) . . . .
C9 C10 C15 C14 177.1(8) . . . .
C13 C14 C15 C10 0.1(12) . . . .
C12 C13 C16 N1 123.6(6) . . . .
C14 C13 C16 N1 -56.6(8) . . . .
C18 C19 C20 C21 2.1(13) . . . .
C19 C20 C21 C22 -1.4(12) . . . .
C19 C20 C21 C24 179.8(7) . . . .
C20 C21 C22 C23 1.1(12) . . . .
C24 C21 C22 C23 179.9(7) . . . .
C21 C22 C23 C18 -1.4(13) . . . .
C20 C21 C24 N1 124.9(7) . . . .
C22 C21 C24 N1 -53.9(8) . . . .
O7 C25 C26 C31 174.2(7) . . . .
O8 C25 C26 C31 -6.3(11) . . . .
O7 C25 C26 C27 -5.3(10) . . . .
O8 C25 C26 C27 174.2(7) . . . .
C31 C26 C27 C28 -0.9(9) . . . .
C25 C26 C27 C28 178.6(6) . . . .
C26 C27 C28 C29 1.0(9) . . . .
C27 C28 C29 C30 -0.9(8) . . . .
C27 C28 C29 C32 179.1(5) . . . .
C28 C29 C30 C31 0.9(8) . . . .
C32 C29 C30 C31 -179.2(5) . . . .
C29 C30 C31 C26 -0.8(9) . . . .
C27 C26 C31 C30 0.8(9) . . . .
C25 C26 C31 C30 -178.7(6) . . . .
C30 C29 C32 N2 -127.3(5) . . . .
C28 C29 C32 N2 52.6(6) . . . .
O9 C33 C34 C39 174.4(5) . . . .
O10 C33 C34 C39 -6.4(9) . . . .
O9 C33 C34 C35 -7.7(9) . . . .
O10 C33 C34 C35 171.5(6) . . . .
C39 C34 C35 C36 1.1(9) . . . .
C33 C34 C35 C36 -176.9(6) . . . .
C34 C35 C36 C37 -0.5(9) . . . .
C35 C36 C37 C38 -1.6(8) . . . .
C35 C36 C37 C40 178.1(5) . . . .
C36 C37 C38 C39 3.2(8) . . . .
C40 C37 C38 C39 -176.4(5) . . . .
C35 C34 C39 C38 0.5(8) . . . .
C33 C34 C39 C38 178.5(5) . . . .
C37 C38 C39 C34 -2.7(8) . . . .
C38 C37 C40 N2 -118.2(5) . . . .
C36 C37 C40 N2 62.2(6) . . . .
O11 C41 C42 C47 -175.9(6) . . . .
O12 C41 C42 C47 1.8(10) . . . .
O11 C41 C42 C43 1.8(9) . . . .
O12 C41 C42 C43 179.5(7) . . . .
C47 C42 C43 C44 0.3(9) . . . .
C41 C42 C43 C44 -177.4(5) . . . .
C42 C43 C44 C45 0.6(9) . . . .
C43 C44 C45 C46 -1.5(8) . . . .
C43 C44 C45 C48 176.8(5) . . . .
C44 C45 C46 C47 1.5(9) . . . .
C48 C45 C46 C47 -176.7(5) . . . .
C43 C42 C47 C46 -0.2(9) . . . .
C41 C42 C47 C46 177.5(6) . . . .
C45 C46 C47 C42 -0.7(9) . . . .
C44 C45 C48 N2 64.1(6) . . . .
C46 C45 C48 N2 -117.7(5) . . . .
O14 C49 O13 Ni2 12.4(7) . . . .
C50 C49 O13 Ni2 -167.6(6) . . . .
O14' C49' O13' Ni2 36(2) . . . .
C50 C49' O13' Ni2 -144(2) . . . .
O14 C49 C50 C51 3.7(6) . . . .
O13 C49 C50 C51 -176.4(6) . . . .
O14 C49 C50 C55 -169.2(6) . . . .
O13 C49 C50 C55 10.8(6) . . . .
O14 C49 C50 C49' 123(2) . . . .
O13 C49 C50 C49' -57(2) . . . .
O13' C49' C50 C51 168.8(15) . . . .
O14' C49' C50 C51 -11.2(15) . . . .
O13' C49' C50 C55 -26.5(12) . . . .
O14' C49' C50 C55 153.5(12) . . . .
O13' C49' C50 C49 95(2) . . . .
O14' C49' C50 C49 -85(2) . . . .
C55 C50 C51 C52 -0.7(9) . . . .
C49 C50 C51 C52 -173.7(5) . . . .
C49' C50 C51 C52 163.0(8) . . . .
C50 C51 C52 C53 1.0(10) . . . .
C51 C52 C53 C54 -0.2(8) . . . .
C51 C52 C53 C56 -179.5(5) . . . .
C52 C53 C54 C55 -0.8(8) . . . .
C56 C53 C54 C55 178.5(5) . . . .
C53 C54 C55 C50 1.1(8) . . . .
C51 C50 C55 C54 -0.3(8) . . . .
C49 C50 C55 C54 172.5(5) . . . .
C49' C50 C55 C54 -166.5(7) . . . .
C54 C53 C56 N3 81.0(6) . . . .
C52 C53 C56 N3 -99.7(6) . . . .
O15 C57 C58 C59 -16.8(10) . . . .
O16 C57 C58 C59 163.2(7) . . . .
O15 C57 C58 C63 161.7(6) . . . .
O16 C57 C58 C63 -18.3(10) . . . .
C63 C58 C59 C60 -0.7(10) . . . .
C57 C58 C59 C60 177.9(6) . . . .
C58 C59 C60 C61 0.1(11) . . . .
C59 C60 C61 C62 -0.6(9) . . . .
C59 C60 C61 C64 -178.2(6) . . . .
C60 C61 C62 C63 1.7(8) . . . .
C64 C61 C62 C63 179.2(5) . . . .
C61 C62 C63 C58 -2.3(8) . . . .
C59 C58 C63 C62 1.8(9) . . . .
C57 C58 C63 C62 -176.8(5) . . . .
C62 C61 C64 N3 -117.6(5) . . . .
C60 C61 C64 N3 59.9(7) . . . .
O17 C65 C66 C71 27.3(7) . . . .
O18 C65 C66 C71 -152.7(7) . . . .
O17 C65 C66 C67 -166.2(8) . . . .
O18 C65 C66 C67 13.8(8) . . . .
O17 C65 C66 C65' -68.4(18) . . . .
O18 C65 C66 C65' 111.6(18) . . . .
O17' C65' C66 C71 2.3(16) . . . .
O18' C65' C66 C71 -171.6(10) . . . .
O17' C65' C66 C67 -168.6(11) . . . .
O18' C65' C66 C67 17.5(15) . . . .
O17' C65' C66 C65 97(2) . . . .
O18' C65' C66 C65 -76.4(18) . . . .
C71 C66 C67 C68 -0.3(10) . . . .
C65 C66 C67 C68 -166.8(7) . . . .
C65' C66 C67 C68 170.6(9) . . . .
C66 C67 C68 C69 1.5(10) . . . .
C67 C68 C69 C70 -0.8(9) . . . .
C67 C68 C69 C72 175.9(6) . . . .
C68 C69 C70 C71 -1.1(8) . . . .
C72 C69 C70 C71 -178.0(5) . . . .
C69 C70 C71 C66 2.3(9) . . . .
C67 C66 C71 C70 -1.6(9) . . . .
C65 C66 C71 C70 165.2(6) . . . .
C65' C66 C71 C70 -172.7(8) . . . .
C68 C69 C72 N3 -108.9(6) . . . .
C70 C69 C72 N3 67.8(7) . . . .
N4 C73 C74 N5 61.6(15) . . . .
N5 C75 C76 C77 -75.2(15) . . . .
C75 C76 C77 N6 71.9(12) . . . .
N6 C78 C79 N7 -53.5(13) . . . .
N8 C80 C81 N9 -52.3(15) . . . .
N9 C82 C83 C84 71.6(10) . . . .
C82 C83 C84 N10 -71.5(9) . . . .
N10 C85 C86 N11 50.1(11) . . . .
N12 C87 C88 N13 -58.5(13) . . . .
N13 C89 C90 C91 64.8(16) . . . .
C89 C90 C91 N14 -65.2(18) . . . .
N14 C92 C93 N15 30.1(19) . . . .
N16 C94 C95 N17 56.3(9) . . . .
N17 C96 C97 C98 -74.7(8) . . . .
C96 C97 C98 N18 73.3(8) . . . .
N18 C99 C100 N19 -54.7(8) . . . .
N20 C101 C102 N21 -55.7(6) . . . .
N21 C103 C104 C105 72.8(6) . . . .
C103 C104 C105 N22 -73.2(6) . . . .
N22 C106 C107 N23 56.3(7) . . . .
C13 C16 N1 C8 -73.7(7) . . . .
C13 C16 N1 C24 164.0(5) . . . .
C5 C8 N1 C16 159.3(6) . . . .
C5 C8 N1 C24 -77.9(7) . . . .
C21 C24 N1 C16 -74.3(6) . . . .
C21 C24 N1 C8 162.7(5) . . . .
C45 C48 N2 C32 -163.5(4) . . . .
C45 C48 N2 C40 74.1(5) . . . .
C29 C32 N2 C48 69.2(5) . . . .
C29 C32 N2 C40 -168.0(4) . . . .
C37 C40 N2 C48 -162.9(4) . . . .
C37 C40 N2 C32 74.1(5) . . . .
C53 C56 N3 C64 79.2(6) . . . .
C53 C56 N3 C72 -156.0(4) . . . .
C61 C64 N3 C56 -169.8(4) . . . .
C61 C64 N3 C72 66.7(6) . . . .
C69 C72 N3 C56 81.0(5) . . . .
C69 C72 N3 C64 -154.5(5) . . . .
C74 C73 N4 Ni1 -38.7(11) . . . .
C73 C74 N5 C75 -177.6(12) . . . .
C73 C74 N5 Ni1 -50.2(13) . . . .
C76 C75 N5 C74 177.7(12) . . . .
C76 C75 N5 Ni1 58.0(14) . . . .
C76 C77 N6 C78 -178.7(8) . . . .
C76 C77 N6 Ni1 -50.7(9) . . . .
C79 C78 N6 C77 176.4(8) . . . .
C79 C78 N6 Ni1 41.4(9) . . . .
C78 C79 N7 Ni1 36.8(12) . . . .
C81 C80 N8 Ni2 34.1(12) . . . .
C80 C81 N9 C82 174.2(11) . . . .
C80 C81 N9 Ni2 41.1(12) . . . .
C83 C82 N9 C81 177.5(9) . . . .
C83 C82 N9 Ni2 -53.8(10) . . . .
C83 C84 N10 C85 -176.9(7) . . . .
C83 C84 N10 Ni2 52.7(8) . . . .
C86 C85 N10 C84 -175.0(8) . . . .
C86 C85 N10 Ni2 -41.0(8) . . . .
C85 C86 N11 Ni2 -33.8(10) . . . .
C88 C87 N12 Ni3 44.7(11) . . . .
C90 C89 N13 C88 177.9(10) . . . .
C90 C89 N13 Ni3 -54.7(12) . . . .
C87 C88 N13 C89 175.5(9) . . . .
C87 C88 N13 Ni3 40.9(10) . . . .
C90 C91 N14 C92 178.3(12) . . . .
C90 C91 N14 Ni3 49.2(15) . . . .
C93 C92 N14 C91 -157.4(11) . . . .
C93 C92 N14 Ni3 -22.0(13) . . . .
C92 C93 N15 Ni3 -17.7(15) . . . .
C95 C94 N16 Ni4 -35.6(7) . . . .
C97 C96 N17 C95 176.4(7) . . . .
C97 C96 N17 Ni4 54.1(8) . . . .
C94 C95 N17 C96 -176.0(7) . . . .
C94 C95 N17 Ni4 -47.4(8) . . . .
C97 C98 N18 C99 -179.6(5) . . . .
C97 C98 N18 Ni4 -52.4(6) . . . .
C100 C99 N18 C98 176.7(5) . . . .
C100 C99 N18 Ni4 44.1(6) . . . .
C99 C100 N19 Ni4 36.8(7) . . . .
C102 C101 N20 Ni5 37.4(5) . . . .
C101 C102 N21 C103 174.5(5) . . . .
C101 C102 N21 Ni5 44.3(5) . . . .
C104 C103 N21 C102 -178.1(5) . . . .
C104 C103 N21 Ni5 -53.5(5) . . . .
C107 C106 N22 C105 -175.7(5) . . . .
C107 C106 N22 Ni5 -46.7(5) . . . .
C104 C105 N22 C106 176.9(5) . . . .
C104 C105 N22 Ni5 54.2(5) . . . .
C106 C107 N23 Ni5 -35.2(6) . . . .
C74 N5 Ni1 O7 118.8(8) . . . .
C75 N5 Ni1 O7 -117.1(8) . . . .
C74 N5 Ni1 N7 -142(6) . . . .
C75 N5 Ni1 N7 -18(7) . . . .
C74 N5 Ni1 N4 23.3(8) . . . .
C75 N5 Ni1 N4 147.4(9) . . . .
C74 N5 Ni1 N6 -158.1(8) . . . .
C75 N5 Ni1 N6 -34.0(8) . . . .
C74 N5 Ni1 O1' -67.8(9) . . . .
C75 N5 Ni1 O1' 56.2(9) . . . .
C74 N5 Ni1 O1 -70.3(9) . . . .
C75 N5 Ni1 O1 53.7(9) . . . .
C79 N7 Ni1 N5 -28(7) . . . .
C79 N7 Ni1 O7 71.2(8) . . . .
C79 N7 Ni1 N4 166.9(8) . . . .
C79 N7 Ni1 N6 -11.7(8) . . . .
C79 N7 Ni1 O1' -101.4(8) . . . .
C79 N7 Ni1 O1 -100.1(8) . . . .
C73 N4 Ni1 N5 8.8(7) . . . .
C73 N4 Ni1 O7 -78.8(7) . . . .
C73 N4 Ni1 N7 -172.1(7) . . . .
C73 N4 Ni1 N6 -21(6) . . . .
C73 N4 Ni1 O1' 87.0(7) . . . .
C73 N4 Ni1 O1 106.1(7) . . . .
C77 N6 Ni1 N5 31.1(7) . . . .
C78 N6 Ni1 N5 162.9(6) . . . .
C77 N6 Ni1 O7 118.8(6) . . . .
C78 N6 Ni1 O7 -109.3(5) . . . .
C77 N6 Ni1 N7 -147.9(7) . . . .
C78 N6 Ni1 N7 -16.1(6) . . . .
C77 N6 Ni1 N4 61(6) . . . .
C78 N6 Ni1 N4 -167(5) . . . .
C77 N6 Ni1 O1' -47.2(7) . . . .
C78 N6 Ni1 O1' 84.6(6) . . . .
C77 N6 Ni1 O1 -66.5(7) . . . .
C78 N6 Ni1 O1 65.4(6) . . . .
C1' O1' Ni1 N5 147.2(9) . . . .
C1' O1' Ni1 O7 173.3(8) . . . .
C1' O1' Ni1 N7 -36.3(9) . . . .
C1' O1' Ni1 N4 62.2(9) . . . .
C1' O1' Ni1 N6 -120.5(9) . . . .
C1' O1' Ni1 O1 -40.2(9) . . . .
C1 O1 Ni1 N5 54.4(8) . . . .
C1 O1 Ni1 O7 176.0(13) . . . .
C1 O1 Ni1 N7 -129.1(7) . . . .
C1 O1 Ni1 N4 -31.3(7) . . . .
C1 O1 Ni1 N6 146.4(7) . . . .
C1 O1 Ni1 O1' 47.1(12) . . . .
C81 N9 Ni2 O13 77.7(6) . . . .
C82 N9 Ni2 O13 -55.3(7) . . . .
C81 N9 Ni2 O3 -109.4(6) . . . .
C82 N9 Ni2 O3 117.6(7) . . . .
C81 N9 Ni2 N11 -157(3) . . . .
C82 N9 Ni2 N11 70(3) . . . .
C81 N9 Ni2 N8 -15.2(6) . . . .
C82 N9 Ni2 N8 -148.2(7) . . . .
C81 N9 Ni2 N10 166.4(6) . . . .
C82 N9 Ni2 N10 33.4(7) . . . .
C81 N9 Ni2 O13' 78.6(10) . . . .
C82 N9 Ni2 O13' -54.3(10) . . . .
C49 O13 Ni2 N9 -157.8(7) . . . .
C49 O13 Ni2 O3 143.3(18) . . . .
C49 O13 Ni2 N11 26.4(7) . . . .
C49 O13 Ni2 N8 -73.3(8) . . . .
C49 O13 Ni2 N10 107.7(7) . . . .
C49 O13 Ni2 O13' -164(7) . . . .
C86 N11 Ni2 N9 -27(4) . . . .
C86 N11 Ni2 O13 98.6(7) . . . .
C86 N11 Ni2 O3 -74.0(7) . . . .
C86 N11 Ni2 N8 -168.0(7) . . . .
C86 N11 Ni2 N10 10.3(6) . . . .
C86 N11 Ni2 O13' 97.0(10) . . . .
C80 N8 Ni2 N9 -10.0(7) . . . .
C80 N8 Ni2 O13 -100.5(7) . . . .
C80 N8 Ni2 O3 74.5(7) . . . .
C80 N8 Ni2 N11 166.7(7) . . . .
C80 N8 Ni2 N10 46(10) . . . .
C80 N8 Ni2 O13' -91.6(10) . . . .
C84 N10 Ni2 N9 -33.2(6) . . . .
C85 N10 Ni2 N9 -167.0(5) . . . .
C84 N10 Ni2 O13 57.5(6) . . . .
C85 N10 Ni2 O13 -76.3(5) . . . .
C84 N10 Ni2 O3 -117.6(6) . . . .
C85 N10 Ni2 O3 108.6(5) . . . .
C84 N10 Ni2 N11 150.0(6) . . . .
C85 N10 Ni2 N11 16.2(5) . . . .
C84 N10 Ni2 N8 -89(10) . . . .
C85 N10 Ni2 N8 137(9) . . . .
C84 N10 Ni2 O13' 48.6(10) . . . .
C85 N10 Ni2 O13' -85.2(9) . . . .
C49' O13' Ni2 N9 -141(2) . . . .
C49' O13' Ni2 O13 33(5) . . . .
C49' O13' Ni2 O3 -172.5(18) . . . .
C49' O13' Ni2 N11 43(2) . . . .
C49' O13' Ni2 N8 -57(2) . . . .
C49' O13' Ni2 N10 124(2) . . . .
C93 N15 Ni3 N14 1.0(7) . . . .
C93 N15 Ni3 O5 87.8(7) . . . .
C93 N15 Ni3 N13 -152(4) . . . .
C93 N15 Ni3 O1W -91.8(7) . . . .
C93 N15 Ni3 N12 179.6(7) . . . .
C93 N15 Ni3 O5' 105.3(7) . . . .
C91 N14 Ni3 N15 148.2(9) . . . .
C92 N14 Ni3 N15 12.6(9) . . . .
C91 N14 Ni3 O5 53.8(9) . . . .
C92 N14 Ni3 O5 -81.9(8) . . . .
C91 N14 Ni3 N13 -34.1(9) . . . .
C92 N14 Ni3 N13 -169.7(8) . . . .
C91 N14 Ni3 O1W -121.7(9) . . . .
C92 N14 Ni3 O1W 102.7(8) . . . .
C91 N14 Ni3 N12 -23(2) . . . .
C92 N14 Ni3 N12 -159.1(19) . . . .
C91 N14 Ni3 O5' 57.6(9) . . . .
C92 N14 Ni3 O5' -78.0(9) . . . .
C89 N13 Ni3 N15 -167(4) . . . .
C88 N13 Ni3 N15 -43(4) . . . .
C89 N13 Ni3 N14 40.0(8) . . . .
C88 N13 Ni3 N14 164.6(7) . . . .
C89 N13 Ni3 O5 -46.5(8) . . . .
C88 N13 Ni3 O5 78.1(7) . . . .
C89 N13 Ni3 O1W 132.9(8) . . . .
C88 N13 Ni3 O1W -102.5(6) . . . .
C89 N13 Ni3 N12 -138.2(8) . . . .
C88 N13 Ni3 N12 -13.7(7) . . . .
C89 N13 Ni3 O5' -64.2(8) . . . .
C88 N13 Ni3 O5' 60.3(7) . . . .
C87 N12 Ni3 N15 161.2(7) . . . .
C87 N12 Ni3 N14 -27(2) . . . .
C87 N12 Ni3 O5 -104.0(7) . . . .
C87 N12 Ni3 N13 -16.4(7) . . . .
C87 N12 Ni3 O1W 71.4(7) . . . .
C87 N12 Ni3 O5' -110.8(8) . . . .
C94 N16 Ni4 O9 96.7(5) . . . .
C94 N16 Ni4 N17 7.5(5) . . . .
C94 N16 Ni4 O15 -79.9(5) . . . .
C94 N16 Ni4 N19 -172.2(5) . . . .
C94 N16 Ni4 N18 -5(6) . . . .
C96 N17 Ni4 N16 147.9(5) . . . .
C95 N17 Ni4 N16 22.0(5) . . . .
C96 N17 Ni4 O9 53.7(5) . . . .
C95 N17 Ni4 O9 -72.2(5) . . . .
C96 N17 Ni4 O15 -115.5(5) . . . .
C95 N17 Ni4 O15 118.7(5) . . . .
C96 N17 Ni4 N19 -39(5) . . . .
C95 N17 Ni4 N19 -165(5) . . . .
C96 N17 Ni4 N18 -32.7(5) . . . .
C95 N17 Ni4 N18 -158.5(5) . . . .
C100 N19 Ni4 N16 169.4(5) . . . .
C100 N19 Ni4 O9 -96.4(5) . . . .
C100 N19 Ni4 N17 -3(5) . . . .
C100 N19 Ni4 O15 72.6(5) . . . .
C100 N19 Ni4 N18 -10.1(5) . . . .
C98 N18 Ni4 N16 44(5) . . . .
C99 N18 Ni4 N16 174(5) . . . .
C98 N18 Ni4 O9 -57.7(5) . . . .
C99 N18 Ni4 O9 72.3(4) . . . .
C98 N18 Ni4 N17 31.7(5) . . . .
C99 N18 Ni4 N17 161.8(4) . . . .
C98 N18 Ni4 O15 119.3(5) . . . .
C99 N18 Ni4 O15 -110.7(4) . . . .
C98 N18 Ni4 N19 -148.6(5) . . . .
C99 N18 Ni4 N19 -18.6(4) . . . .
C102 N21 Ni5 N23 -164(3) . . . .
C103 N21 Ni5 N23 68(3) . . . .
C102 N21 Ni5 N20 -18.7(3) . . . .
C103 N21 Ni5 N20 -146.1(4) . . . .
C102 N21 Ni5 N22 160.5(3) . . . .
C103 N21 Ni5 N22 33.1(4) . . . .
C102 N21 Ni5 O11 70.6(3) . . . .
C103 N21 Ni5 O11 -56.8(4) . . . .
C102 N21 Ni5 O2W -109.3(3) . . . .
C103 N21 Ni5 O2W 123.3(4) . . . .
C107 N23 Ni5 N21 -28(3) . . . .
C107 N23 Ni5 N20 -173.2(4) . . . .
C107 N23 Ni5 N22 7.6(4) . . . .
C107 N23 Ni5 O11 97.1(4) . . . .
C107 N23 Ni5 O2W -82.9(4) . . . .
C101 N20 Ni5 N21 -10.3(3) . . . .
C101 N20 Ni5 N23 167.8(3) . . . .
C101 N20 Ni5 N22 -27(4) . . . .
C101 N20 Ni5 O11 -97.8(3) . . . .
C101 N20 Ni5 O2W 80.7(3) . . . .
C106 N22 Ni5 N21 -160.1(3) . . . .
C105 N22 Ni5 N21 -33.8(4) . . . .
C106 N22 Ni5 N23 21.9(3) . . . .
C105 N22 Ni5 N23 148.2(4) . . . .
C106 N22 Ni5 N20 -143(4) . . . .
C105 N22 Ni5 N20 -17(4) . . . .
C106 N22 Ni5 O11 -72.7(3) . . . .
C105 N22 Ni5 O11 53.6(4) . . . .
C106 N22 Ni5 O2W 108.9(3) . . . .
C105 N22 Ni5 O2W -124.8(4) . . . .
O4 C9 O3 Ni2 -2.0(17) . . . .
C10 C9 O3 Ni2 178.5(5) . . . .
N9 Ni2 O3 C9 123.2(9) . . . .
O13 Ni2 O3 C9 -178(2) . . . .
N11 Ni2 O3 C9 -60.7(9) . . . .
N8 Ni2 O3 C9 39.1(9) . . . .
N10 Ni2 O3 C9 -141.8(9) . . . .
O13' Ni2 O3 C9 155(4) . . . .
O8 C25 O7 Ni1 -6.6(14) . . . .
C26 C25 O7 Ni1 172.9(5) . . . .
N5 Ni1 O7 C25 -110.7(8) . . . .
N7 Ni1 O7 C25 72.9(8) . . . .
N4 Ni1 O7 C25 -25.7(8) . . . .
N6 Ni1 O7 C25 156.7(8) . . . .
O1' Ni1 O7 C25 -136.2(15) . . . .
O1 Ni1 O7 C25 126.9(17) . . . .
O10 C33 O9 Ni4 3.4(11) . . . .
C34 C33 O9 Ni4 -177.5(4) . . . .
N16 Ni4 O9 C33 14.7(7) . . . .
N17 Ni4 O9 C33 98.1(6) . . . .
O15 Ni4 O9 C33 176.6(11) . . . .
N19 Ni4 O9 C33 -84.8(6) . . . .
N18 Ni4 O9 C33 -167.8(6) . . . .
O12 C41 O11 Ni5 -8.4(11) . . . .
C42 C41 O11 Ni5 169.1(4) . . . .
N21 Ni5 O11 C41 -161.4(6) . . . .
N23 Ni5 O11 C41 21.4(6) . . . .
N20 Ni5 O11 C41 -78.0(6) . . . .
N22 Ni5 O11 C41 104.7(6) . . . .
O2W Ni5 O11 C41 -157(6) . . . .
O16 C57 O15 Ni4 -19.7(13) . . . .
C58 C57 O15 Ni4 160.3(6) . . . .
N16 Ni4 O15 C57 -11.0(9) . . . .
O9 Ni4 O15 C57 -172.8(10) . . . .
N17 Ni4 O15 C57 -94.2(9) . . . .
N19 Ni4 O15 C57 88.7(9) . . . .
N18 Ni4 O15 C57 171.5(9) . . . .
N15 Ni3 O5 C17 26.3(7) . . . .
N14 Ni3 O5 C17 120.7(7) . . . .
N13 Ni3 O5 C17 -149.5(6) . . . .
O1W Ni3 O5 C17 -158(3) . . . .
N12 Ni3 O5 C17 -68.6(6) . . . .
O5' Ni3 O5 C17 -47.2(12) . . . .
Ni3 O5 C17 O6 -7.5(6) . . . .
Ni3 O5 C17 C18 171.6(6) . . . .
C20 C19 C18 C23 -2.4(13) . . . .
C20 C19 C18 C17 175.3(7) . . . .
C22 C23 C18 C19 2.0(13) . . . .
C22 C23 C18 C17 -175.9(7) . . . .
O5 C17 C18 C19 158.1(8) . . . .
O6 C17 C18 C19 -22.7(8) . . . .
O5 C17 C18 C23 -24.2(7) . . . .
O6 C17 C18 C23 155.0(7) . . . .
N15 Ni3 O5' C17' -54.3(14) . . . .
N14 Ni3 O5' C17' 40.4(14) . . . .
O5 Ni3 O5' C17' 52.7(15) . . . .
N13 Ni3 O5' C17' 130.4(13) . . . .
O1W Ni3 O5' C17' -142.0(14) . . . .
N12 Ni3 O5' C17' -149.4(14) . . . .
Ni3 O5' C17' O6' 64(2) . . . .
