#------------------------------------------------------------------------------
#$Date: 2018-08-11 21:00:50 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/05/7030577.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_7030577
loop_
_publ_author_name
'Feltham, Humphrey L. C.'
'Clérac, Rodolphe'
'Brooker, Sally'
_publ_section_title
;
 Hexa-, hepta- and dodeca-nuclear nickel(II) complexes of three
 Schiff-base ligands derived from 1,4-diformyl-2,3-dihydroxybenzene
;
_journal_coden_ASTM              DTARAF
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2965
_journal_page_last               2973
_journal_paper_doi               10.1039/b821782c
_journal_year                    2009
_chemical_formula_sum            'C69 H118 N8 Ni7 O41'
_chemical_formula_weight         2126.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.786(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.5703(13)
_cell_length_b                   15.6315(8)
_cell_length_c                   23.8208(18)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      2.708
_cell_volume                     9243.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83002
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.286
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+49.6691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                8244
_reflns_number_total             9467
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7001005
_cod_data_source_file            b821782c.txt
_cod_data_source_block           hf4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9243.7(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 -0.053961(15) 0.16870(3) 0.090570(18) 0.01900(11) Uani 1 1 d . . .
Ni2 Ni -0.121000(16) 0.02065(3) 0.146836(19) 0.02048(11) Uani 1 1 d . . .
Ni3 Ni -0.096397(17) 0.33161(3) -0.020572(19) 0.02394(12) Uani 1 1 d . . .
Ni4 Ni 0.0000 0.12873(3) 0.2500 0.01739(13) Uani 1 2 d S . .
O1 O -0.11791(8) 0.12973(14) 0.10758(10) 0.0198(4) Uani 1 1 d . . .
O2 O -0.11507(8) 0.24565(14) 0.03007(10) 0.0204(4) Uani 1 1 d . . .
O3 O -0.18028(10) 0.11635(17) 0.29135(12) 0.0308(5) Uani 1 1 d . . .
H3X H -0.1570 0.1557 0.2939 0.037 Uiso 1 1 d . . .
O4 O -0.07989(10) 0.43640(18) -0.06552(12) 0.0350(6) Uani 1 1 d . . .
H4X H -0.0950 0.4145 -0.1076 0.042 Uiso 1 1 d . . .
N1 N -0.17704(10) 0.06015(17) 0.17246(12) 0.0211(5) Uani 1 1 d . . .
N2 N -0.16063(11) 0.40281(18) -0.03330(13) 0.0251(6) Uani 1 1 d . . .
C1 C -0.15452(12) 0.1910(2) 0.09253(14) 0.0185(6) Uani 1 1 d . . .
C2 C -0.15207(12) 0.2568(2) 0.05117(14) 0.0197(6) Uani 1 1 d . . .
C3 C -0.18815(12) 0.3253(2) 0.03605(15) 0.0216(6) Uani 1 1 d . . .
C4 C -0.22600(13) 0.3302(2) 0.06163(15) 0.0231(7) Uani 1 1 d . . .
H4 H -0.2496 0.3779 0.0520 0.028 Uiso 1 1 calc R . .
C5 C -0.22903(12) 0.2674(2) 0.09974(15) 0.0224(6) Uani 1 1 d . . .
H5 H -0.2549 0.2716 0.1159 0.027 Uiso 1 1 calc R . .
C6 C -0.19395(12) 0.1963(2) 0.11541(14) 0.0198(6) Uani 1 1 d . . .
C7 C -0.20170(12) 0.1322(2) 0.15482(14) 0.0200(6) Uani 1 1 d . . .
H7 H -0.2280 0.1448 0.1693 0.024 Uiso 1 1 calc R . .
C8 C -0.19154(14) 0.0075(2) 0.21424(16) 0.0261(7) Uani 1 1 d . . .
H8A H -0.1830 -0.0532 0.2105 0.031 Uiso 1 1 calc R . .
H8B H -0.2308 0.0119 0.2012 0.031 Uiso 1 1 calc R . .
C9 C -0.16151(14) 0.0353(2) 0.28201(17) 0.0299(7) Uani 1 1 d . . .
H9A H -0.1669 -0.0077 0.3093 0.036 Uiso 1 1 calc R . .
H9B H -0.1225 0.0388 0.2935 0.036 Uiso 1 1 calc R . .
C10 C -0.19175(13) 0.3942(2) -0.00663(15) 0.0242(7) Uani 1 1 d . . .
H10 H -0.2192 0.4357 -0.0153 0.029 Uiso 1 1 calc R . .
C11 C -0.16907(15) 0.4734(2) -0.07667(18) 0.0329(8) Uani 1 1 d . . .
H11A H -0.1902 0.5195 -0.0691 0.040 Uiso 1 1 calc R . .
H11B H -0.1890 0.4533 -0.1202 0.040 Uiso 1 1 calc R . .
C12 C -0.11342(15) 0.5066(3) -0.06559(19) 0.0352(8) Uani 1 1 d . . .
H12A H -0.1170 0.5477 -0.0988 0.042 Uiso 1 1 calc R . .
H12B H -0.0967 0.5369 -0.0251 0.042 Uiso 1 1 calc R . .
O21 O -0.00249(8) 0.10120(14) 0.16330(10) 0.0201(4) Uani 1 1 d . . .
O22 O 0.05758(9) 0.03605(14) 0.27160(10) 0.0214(4) Uani 1 1 d . . .
O23 O -0.16601(11) -0.00583(18) -0.04245(12) 0.0360(6) Uani 1 1 d . . .
H23X H -0.1885 -0.0238 -0.0750 0.043 Uiso 1 1 d . . .
O24 O 0.18018(10) -0.01906(16) 0.44177(12) 0.0301(5) Uani 1 1 d . . .
H24X H 0.1753 -0.0049 0.4741 0.036 Uiso 1 1 d . . .
N21 N -0.06126(11) 0.07039(19) 0.02992(13) 0.0251(6) Uani 1 1 d . . .
N22 N 0.11313(12) -0.10575(19) 0.34033(15) 0.0286(6) Uani 1 1 d . . .
C21 C 0.01021(12) 0.0196(2) 0.16367(16) 0.0220(6) Uani 1 1 d . . .
C22 C 0.04310(12) -0.0171(2) 0.22358(16) 0.0224(6) Uani 1 1 d . . .
C23 C 0.05716(14) -0.1046(2) 0.22890(17) 0.0271(7) Uani 1 1 d . . .
C24 C 0.03967(15) -0.1552(2) 0.17430(19) 0.0318(8) Uani 1 1 d . . .
H24 H 0.0487 -0.2142 0.1776 0.038 Uiso 1 1 calc R . .
C25 C 0.01012(15) -0.1203(2) 0.11739(18) 0.0311(8) Uani 1 1 d . . .
H25 H -0.0001 -0.1550 0.0813 0.037 Uiso 1 1 calc R . .
C26 C -0.00613(13) -0.0324(2) 0.11026(17) 0.0261(7) Uani 1 1 d . . .
C27 C -0.03864(14) -0.0027(2) 0.04708(16) 0.0271(7) Uani 1 1 d . . .
H27 H -0.0437 -0.0422 0.0147 0.033 Uiso 1 1 calc R . .
C28 C -0.09251(14) 0.0831(2) -0.03761(15) 0.0283(7) Uani 1 1 d . . .
H28A H -0.0826 0.0387 -0.0604 0.034 Uiso 1 1 calc R . .
H28B H -0.0838 0.1397 -0.0495 0.034 Uiso 1 1 calc R . .
C29 C -0.15263(14) 0.0780(2) -0.05580(16) 0.0290(7) Uani 1 1 d . . .
H29A H -0.1625 0.1212 -0.0322 0.035 Uiso 1 1 calc R . .
H29B H -0.1732 0.0903 -0.1008 0.035 Uiso 1 1 calc R . .
C30 C 0.08756(15) -0.1451(2) 0.28833(19) 0.0304(8) Uani 1 1 d . . .
H30 H 0.0888 -0.2058 0.2891 0.036 Uiso 1 1 calc R . .
C31 C 0.14168(17) -0.1552(2) 0.39816(19) 0.0367(9) Uani 1 1 d . . .
H31A H 0.1504 -0.2131 0.3884 0.044 Uiso 1 1 calc R . .
H31B H 0.1189 -0.1610 0.4206 0.044 Uiso 1 1 calc R . .
C32 C 0.19270(16) -0.1073(2) 0.43777(18) 0.0353(8) Uani 1 1 d . . .
H32A H 0.2097 -0.1326 0.4800 0.042 Uiso 1 1 calc R . .
H32B H 0.2184 -0.1118 0.4191 0.042 Uiso 1 1 calc R . .
O50 O -0.14106(10) 0.27026(17) -0.10494(11) 0.0303(5) Uani 1 1 d . . .
C51 C -0.1805(2) 0.2328(3) -0.21152(18) 0.0467(10) Uani 1 1 d . . .
H51A H -0.1753 0.1730 -0.1977 0.056 Uiso 1 1 calc R . .
H51B H -0.1706 0.2396 -0.2461 0.056 Uiso 1 1 calc R . .
H51C H -0.2184 0.2487 -0.2254 0.056 Uiso 1 1 calc R . .
C50 C -0.14539(15) 0.2898(3) -0.15815(17) 0.0341(8) Uani 1 1 d . . .
O51 O -0.12419(13) 0.3539(2) -0.17040(13) 0.0457(7) Uani 1 1 d . . .
O60 O -0.02807(10) 0.27660(17) -0.01676(11) 0.0299(5) Uani 1 1 d . . .
O61 O 0.01001(9) 0.21607(16) 0.07779(11) 0.0254(5) Uani 1 1 d . . .
C60 C 0.01157(14) 0.2479(2) 0.02982(16) 0.0270(7) Uani 1 1 d . . .
C61 C 0.06653(14) 0.2520(3) 0.02967(17) 0.0314(8) Uani 1 1 d . . .
H61A H 0.0626 0.2727 -0.0110 0.038 Uiso 1 1 calc R . .
H61B H 0.0827 0.1949 0.0374 0.038 Uiso 1 1 calc R . .
H61C H 0.0898 0.2912 0.0624 0.038 Uiso 1 1 calc R . .
O70 O -0.04144(9) 0.27657(14) 0.15090(10) 0.0201(4) Uani 1 1 d . . .
O71 O -0.05629(9) 0.22284(14) 0.22864(10) 0.0199(4) Uani 1 1 d . . .
C70 C -0.05820(12) 0.2830(2) 0.19236(14) 0.0196(6) Uani 1 1 d . . .
C71 C -0.08193(15) 0.3670(2) 0.19917(16) 0.0280(7) Uani 1 1 d . . .
H71A H -0.0690 0.4129 0.1812 0.034 Uiso 1 1 calc R . .
H71B H -0.0709 0.3787 0.2435 0.034 Uiso 1 1 calc R . .
H71C H -0.1213 0.3640 0.1773 0.034 Uiso 1 1 calc R . .
O80 O -0.05278(9) 0.39454(15) 0.06548(11) 0.0268(5) Uani 1 1 d . . .
H80 H -0.0490 0.3550 0.0910 0.032 Uiso 1 1 d . . .
C81 C -0.00215(15) 0.4361(3) 0.08169(19) 0.0376(9) Uani 1 1 d . . .
H81A H 0.0272 0.3973 0.1067 0.045 Uiso 1 1 calc R . .
H81B H -0.0001 0.4879 0.1058 0.045 Uiso 1 1 calc R . .
H81C H 0.0011 0.4517 0.0436 0.045 Uiso 1 1 calc R . .
O100 O -0.09944(9) 0.22789(17) 0.31118(11) 0.0284(5) Uani 1 1 d . . .
H10X H -0.0688 0.2210 0.3420 0.034 Uiso 1 1 d . . .
H10Y H -0.0900 0.2280 0.2834 0.034 Uiso 1 1 d . . .
O110 O -0.16978(14) 0.3488(2) 0.31138(16) 0.0531(8) Uani 1 1 d . . .
H11X H -0.1427 0.3176 0.3116 0.064 Uiso 1 1 d . . .
C110 C -0.1850(2) 0.4066(4) 0.2625(2) 0.0597(14) Uani 1 1 d . . .
H11C H -0.1944 0.3755 0.2235 0.072 Uiso 1 1 calc R . .
H11D H -0.1551 0.4458 0.2699 0.072 Uiso 1 1 calc R . .
H11E H -0.2163 0.4393 0.2597 0.072 Uiso 1 1 calc R . .
C120 C -0.2117(3) 0.2592(5) 0.4153(5) 0.107(3) Uani 0.50 1 d P A 1
H12C H -0.1885 0.2498 0.4597 0.128 Uiso 0.50 1 calc PR A 1
H12D H -0.2027 0.2175 0.3906 0.128 Uiso 0.50 1 calc PR A 1
H12E H -0.2495 0.2523 0.4071 0.128 Uiso 0.50 1 calc PR A 1
O120 O -0.2044(5) 0.3332(6) 0.4005(6) 0.083(3) Uani 0.50 1 d P A 1
H12X H -0.1897 0.3412 0.3756 0.099 Uiso 0.50 1 d P B 1
C121 C -0.2117(3) 0.2592(5) 0.4153(5) 0.107(3) Uani 0.50 1 d P C 2
H12F H -0.1732 0.2589 0.4254 0.128 Uiso 0.50 1 calc PR C 2
H12G H -0.2265 0.2016 0.4027 0.128 Uiso 0.50 1 calc PR C 2
H12H H -0.2165 0.2770 0.4520 0.128 Uiso 0.50 1 calc PR C 2
O121 O -0.2373(3) 0.3137(6) 0.3686(3) 0.0528(19) Uani 0.50 1 d P C 2
H12Y H -0.2140 0.3230 0.3540 0.063 Uiso 0.50 1 d P D 2
O130 O -0.24180(14) 0.0582(2) 0.34902(16) 0.0563(9) Uani 1 1 d . . .
H13X H -0.2730 0.0773 0.3430 0.068 Uiso 1 1 d . . .
H13Y H -0.2260 0.0769 0.3311 0.068 Uiso 1 1 d . . .
O140 O -0.4187(4) 0.1324(5) 0.2502(4) 0.065(2) Uani 0.50 1 d P E 2
H14X H -0.4359 0.1671 0.2714 0.078 Uiso 0.50 1 d P F 2
C140 C -0.3493(7) 0.1368(11) 0.2964(6) 0.096(5) Uani 0.50 1 d P E 2
H14A H -0.3416 0.1772 0.3307 0.115 Uiso 0.50 1 calc PR E 2
H14B H -0.3313 0.1559 0.2710 0.115 Uiso 0.50 1 calc PR E 2
H14C H -0.3361 0.0799 0.3134 0.115 Uiso 0.50 1 calc PR E 2
O150 O -0.3282(7) 0.1210(12) 0.3704(8) 0.159(6) Uiso 0.50 1 d P G 1
H15X H -0.3280 0.1180 0.3340 0.190 Uiso 0.50 1 d P H 1
C150 C -0.3877(7) 0.1421(13) 0.3625(9) 0.112(5) Uiso 0.50 1 d P G 1
H15A H -0.3957 0.1065 0.3912 0.134 Uiso 0.50 1 calc PR G 1
H15B H -0.4138 0.1301 0.3195 0.134 Uiso 0.50 1 calc PR G 1
H15C H -0.3899 0.2026 0.3719 0.134 Uiso 0.50 1 calc PR G 1
O160 O -0.3751(7) 0.0918(12) 0.4190(8) 0.153(6) Uiso 0.50 1 d P I 2
H16X H -0.3397 0.0725 0.4130 0.183 Uiso 0.50 1 d P J 2
C160 C -0.3299(7) 0.1475(11) 0.4663(8) 0.096(4) Uiso 0.50 1 d P I 2
H16A H -0.3362 0.2075 0.4531 0.115 Uiso 0.50 1 calc PR I 2
H16B H -0.2952 0.1289 0.4685 0.115 Uiso 0.50 1 calc PR I 2
H16C H -0.3295 0.1416 0.5075 0.115 Uiso 0.50 1 calc PR I 2
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'
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
O21 Ni1 O61 89.27(9) . . y
O21 Ni1 N21 91.72(11) . . y
O61 Ni1 N21 89.61(10) . . y
O21 Ni1 O2 166.11(8) . . y
O61 Ni1 O2 100.34(9) . . y
N21 Ni1 O2 98.30(10) . . y
O21 Ni1 O1 91.09(9) . . y
O61 Ni1 O1 175.41(9) . . y
N21 Ni1 O1 94.96(9) . . y
O2 Ni1 O1 78.54(8) . . y
O21 Ni1 O70 89.29(9) . . y
O61 Ni1 O70 85.28(9) . . y
N21 Ni1 O70 174.77(10) . . y
O2 Ni1 O70 81.61(8) . . y
O1 Ni1 O70 90.15(8) . . y
O1 Ni2 O22 99.12(9) . 2 y
O1 Ni2 N1 94.41(10) . . y
O22 Ni2 N1 97.65(10) 2 . y
O1 Ni2 N22 155.17(11) . 2 y
O22 Ni2 N22 88.82(11) 2 2 y
N1 Ni2 N22 107.90(11) . 2 y
O1 Ni2 O24 87.38(9) . 2 y
O22 Ni2 O24 168.01(10) 2 2 y
N1 Ni2 O24 91.84(10) . 2 y
N22 Ni2 O24 81.27(11) 2 2 y
N2 Ni3 O2 91.25(10) . . y
N2 Ni3 O60 169.31(11) . . y
O2 Ni3 O60 99.44(10) . . y
N2 Ni3 O50 89.84(11) . . y
O2 Ni3 O50 94.18(9) . . y
O60 Ni3 O50 89.75(10) . . y
N2 Ni3 O4 82.15(11) . . y
O2 Ni3 O4 170.93(10) . . y
O60 Ni3 O4 87.19(10) . . y
O50 Ni3 O4 92.02(10) . . y
N2 Ni3 O80 88.90(11) . . y
O2 Ni3 O80 85.15(9) . . y
O60 Ni3 O80 91.62(10) . . y
O50 Ni3 O80 178.55(10) . . y
O4 Ni3 O80 88.49(10) . . y
O71 Ni4 O71 87.46(12) 2 . y
O71 Ni4 O22 178.89(9) 2 2 y
O71 Ni4 O22 91.44(9) . 2 y
O71 Ni4 O22 91.44(9) 2 . y
O71 Ni4 O22 178.89(9) . . y
O22 Ni4 O22 89.66(13) 2 . y
O71 Ni4 O21 95.16(8) 2 . y
O71 Ni4 O21 102.05(8) . . y
O22 Ni4 O21 85.23(9) 2 . y
O22 Ni4 O21 77.88(9) . . y
O71 Ni4 O21 102.05(8) 2 2 y
O71 Ni4 O21 95.16(8) . 2 y
O22 Ni4 O21 77.88(9) 2 2 y
O22 Ni4 O21 85.23(9) . 2 y
O21 Ni4 O21 156.14(12) . 2 y
C1 O1 Ni2 124.84(19) . . ?
C1 O1 Ni1 110.45(18) . . ?
Ni2 O1 Ni1 124.54(11) . . y
C2 O2 Ni3 125.2(2) . . ?
C2 O2 Ni1 109.87(19) . . ?
Ni3 O2 Ni1 117.59(10) . . y
C9 O3 H3X 109.4 . . ?
C12 O4 Ni3 108.3(2) . . ?
C12 O4 H4X 106.5 . . ?
Ni3 O4 H4X 99.2 . . ?
C7 N1 C8 116.7(3) . . ?
C7 N1 Ni2 122.8(2) . . ?
C8 N1 Ni2 120.5(2) . . ?
C10 N2 C11 119.8(3) . . ?
C10 N2 Ni3 127.4(2) . . ?
C11 N2 Ni3 112.7(2) . . ?
O1 C1 C6 124.2(3) . . ?
O1 C1 C2 116.3(3) . . ?
C6 C1 C2 119.5(3) . . ?
O2 C2 C3 125.4(3) . . ?
O2 C2 C1 115.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C10 124.9(3) . . ?
C4 C3 C10 114.9(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 116.0(3) . . ?
C1 C6 C7 124.3(3) . . ?
N1 C7 C6 127.5(3) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
N1 C8 C9 111.9(3) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O3 C9 C8 110.7(3) . . ?
O3 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C3 124.7(3) . . ?
N2 C10 H10 117.6 . . ?
C3 C10 H10 117.6 . . ?
N2 C11 C12 107.2(3) . . ?
N2 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
O4 C12 C11 109.7(3) . . ?
O4 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O4 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C21 O21 Ni1 127.0(2) . . ?
C21 O21 Ni4 107.38(19) . . ?
Ni1 O21 Ni4 117.12(10) . . y
C22 O22 Ni2 125.1(2) . 2 ?
C22 O22 Ni4 108.51(19) . . ?
Ni2 O22 Ni4 126.17(11) 2 . y
C29 O23 H23X 105.7 . . ?
C32 O24 Ni2 108.5(2) . 2 ?
C32 O24 H24X 116.1 . . ?
Ni2 O24 H24X 117.4 2 . ?
C27 N21 C28 116.2(3) . . ?
C27 N21 Ni1 123.8(2) . . ?
C28 N21 Ni1 119.9(2) . . ?
C30 N22 C31 119.8(3) . . ?
C30 N22 Ni2 126.8(3) . 2 ?
C31 N22 Ni2 113.4(2) . 2 ?
O21 C21 C26 124.9(3) . . ?
O21 C21 C22 116.3(3) . . ?
C26 C21 C22 118.8(3) . . ?
O22 C22 C23 124.1(3) . . ?
O22 C22 C21 115.4(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 C30 122.2(3) . . ?
C24 C23 C30 118.6(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 119.1(3) . . ?
C21 C26 C27 124.2(3) . . ?
C25 C26 C27 116.7(3) . . ?
N21 C27 C26 127.7(3) . . ?
N21 C27 H27 116.2 . . ?
C26 C27 H27 116.2 . . ?
N21 C28 C29 110.6(3) . . ?
N21 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
N21 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O23 C29 C28 109.8(3) . . ?
O23 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
O23 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N22 C30 C23 125.4(3) . . ?
N22 C30 H30 117.3 . . ?
C23 C30 H30 117.3 . . ?
N22 C31 C32 107.3(3) . . ?
N22 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
N22 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O24 C32 C31 109.5(3) . . ?
O24 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
O24 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C50 O50 Ni3 128.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O51 C50 O50 125.3(4) . . ?
O51 C50 C51 117.9(3) . . ?
O50 C50 C51 116.8(4) . . ?
C60 O60 Ni3 128.6(2) . . ?
C60 O61 Ni1 130.2(2) . . ?
O60 C60 O61 125.6(3) . . ?
O60 C60 C61 118.0(3) . . ?
O61 C60 C61 116.5(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C70 O70 Ni1 125.4(2) . . ?
C70 O71 Ni4 120.63(19) . . ?
O71 C70 O70 123.7(3) . . ?
O71 C70 C71 117.8(3) . . ?
O70 C70 C71 118.5(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C81 O80 Ni3 123.3(2) . . ?
C81 O80 H80 109.8 . . ?
Ni3 O80 H80 101.4 . . ?
O80 C81 H81A 109.5 . . ?
O80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H10X O100 H10Y 98.9 . . ?
C110 O110 H11X 108.0 . . ?
O110 C110 H11C 109.5 . . ?
O110 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
O110 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C120 O120 H12X 120.6 . . ?
C120 O120 H12Y 99.3 . . ?
H12X O120 H12Y 42.4 . . ?
H12X O121 H12Y 29.0 . . ?
H13X O130 H13Y 122.0 . . ?
C140 O140 H14X 107.1 . . ?
O140 C140 H14A 109.5 . . ?
O140 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
O140 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O140 C140 H15X 133.7 . . ?
H14A C140 H15X 63.9 . . ?
H14B C140 H15X 115.8 . . ?
H14C C140 H15X 46.6 . . ?
C150 O150 H15X 110.1 . . ?
C150 O150 H16X 69.9 . . ?
H15X O150 H16X 142.1 . . ?
C160 O160 H16X 76.4 . . ?
O160 C160 H16A 109.5 . . ?
O160 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
O160 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
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 O21 1.997(2) . y
Ni1 O61 2.054(2) . y
Ni1 N21 2.058(3) . y
Ni1 O2 2.062(2) . y
Ni1 O1 2.065(2) . y
Ni1 O70 2.144(2) . y
Ni2 O1 1.964(2) . y
Ni2 O22 1.984(2) 2 y
Ni2 N1 1.990(3) . y
Ni2 N22 1.997(3) 2 y
Ni2 O24 2.123(2) 2 y
Ni3 N2 2.000(3) . y
Ni3 O2 2.017(2) . y
Ni3 O60 2.036(3) . y
Ni3 O50 2.079(2) . y
Ni3 O4 2.112(3) . y
Ni3 O80 2.115(2) . y
Ni4 O71 2.036(2) 2 y
Ni4 O71 2.036(2) . y
Ni4 O22 2.043(2) 2 y
Ni4 O22 2.043(2) . y
Ni4 O21 2.081(2) . y
Ni4 O21 2.081(2) 2 y
O1 C1 1.323(4) . ?
O2 C2 1.330(4) . ?
O3 C9 1.422(4) . ?
O3 H3X 0.8717 . ?
O4 C12 1.435(5) . ?
O4 H4X 0.9655 . ?
N1 C7 1.287(4) . ?
N1 C8 1.475(4) . ?
N2 C10 1.277(4) . ?
N2 C11 1.460(4) . ?
C1 C6 1.415(4) . ?
C1 C2 1.446(4) . ?
C2 C3 1.399(5) . ?
C3 C4 1.421(4) . ?
C3 C10 1.454(5) . ?
C4 C5 1.363(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.451(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.523(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C11 C12 1.530(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O21 C21 1.321(4) . ?
O22 C22 1.327(4) . ?
O22 Ni2 1.984(2) 2 ?
O23 C29 1.433(5) . ?
O23 H23X 0.8040 . ?
O24 C32 1.434(4) . ?
O24 Ni2 2.123(2) 2 ?
O24 H24X 0.8662 . ?
N21 C27 1.281(5) . ?
N21 C28 1.471(4) . ?
N22 C30 1.284(5) . ?
N22 C31 1.473(5) . ?
N22 Ni2 1.997(3) 2 ?
C21 C26 1.409(5) . ?
C21 C22 1.436(5) . ?
C22 C23 1.413(5) . ?
C23 C24 1.415(5) . ?
C23 C30 1.440(5) . ?
C24 C25 1.355(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.431(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.453(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.522(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
C31 C32 1.508(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O50 C50 1.258(4) . ?
C51 C50 1.509(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 O51 1.257(5) . ?
O60 C60 1.254(4) . ?
O61 C60 1.264(4) . ?
C60 C61 1.518(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O70 C70 1.263(4) . ?
O71 C70 1.262(4) . ?
C70 C71 1.507(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O80 C81 1.432(4) . ?
O80 H80 0.8409 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O100 H10X 0.8513 . ?
O100 H10Y 0.8096 . ?
O110 C110 1.385(6) . ?
O110 H11X 0.8902 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C120 O120 1.249(11) . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
O120 H12X 0.8616 . ?
O120 H12Y 1.0337 . ?
O121 H12X 1.3213 . ?
O121 H12Y 0.8661 . ?
O130 H13X 0.8616 . ?
O130 H13Y 0.7868 . ?
O140 C140 1.744(19) . ?
O140 H14X 0.9920 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C140 H15X 0.8812 . ?
O150 C150 1.60(2) . ?
O150 H15X 0.8707 . ?
O150 H16X 1.4093 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
O160 C160 1.54(2) . ?
O160 H16X 1.0899 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
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
O3 H3X O100 0.87 1.84 2.704(4) 169.9 .
O4 H4X O51 0.97 1.65 2.597(4) 164.3 .
O23 H23X O130 0.80 1.85 2.650(4) 176.4 6
O24 H24X O23 0.87 1.75 2.600(4) 164.7 2
O80 H80 O70 0.84 1.82 2.662(3) 174.8 .
O100 H10X O61 0.85 1.89 2.727(3) 165.4 2
O100 H10Y O71 0.81 1.90 2.706(3) 170.4 .
O110 H11X O100 0.89 1.84 2.710(4) 163.7 .
O120 H12X O110 0.86 1.84 2.692(10) 169.3 .
O121 H12Y O110 0.87 1.94 2.799(8) 172.4 .
O130 H13X O150 0.86 2.02 2.820(18) 154.4 .
O130 H13Y O3 0.79 1.98 2.760(4) 174.3 .
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_4
O22 Ni2 O1 C1 -114.1(2) 2 .
N1 Ni2 O1 C1 -15.6(2) . .
N22 Ni2 O1 C1 138.6(3) 2 .
O24 Ni2 O1 C1 76.0(2) 2 .
O22 Ni2 O1 Ni1 60.73(14) 2 .
N1 Ni2 O1 Ni1 159.22(13) . .
N22 Ni2 O1 Ni1 -46.6(3) 2 .
O24 Ni2 O1 Ni1 -109.13(14) 2 .
O21 Ni1 O1 C1 146.52(19) . .
O61 Ni1 O1 C1 52.1(12) . .
N21 Ni1 O1 C1 -121.7(2) . .
O2 Ni1 O1 C1 -24.18(18) . .
O70 Ni1 O1 C1 57.23(19) . .
O21 Ni1 O1 Ni2 -28.95(13) . .
O61 Ni1 O1 Ni2 -123.3(11) . .
N21 Ni1 O1 Ni2 62.87(15) . .
O2 Ni1 O1 Ni2 160.36(14) . .
O70 Ni1 O1 Ni2 -118.24(13) . .
N2 Ni3 O2 C2 -11.0(2) . .
O60 Ni3 O2 C2 168.6(2) . .
O50 Ni3 O2 C2 -100.9(2) . .
O4 Ni3 O2 C2 32.1(7) . .
O80 Ni3 O2 C2 77.8(2) . .
N2 Ni3 O2 Ni1 -157.93(13) . .
O60 Ni3 O2 Ni1 21.69(13) . .
O50 Ni3 O2 Ni1 112.14(12) . .
O4 Ni3 O2 Ni1 -114.8(6) . .
O80 Ni3 O2 Ni1 -69.15(12) . .
O21 Ni1 O2 C2 -16.4(5) . .
O61 Ni1 O2 C2 -149.48(19) . .
N21 Ni1 O2 C2 119.40(19) . .
O1 Ni1 O2 C2 25.98(19) . .
O70 Ni1 O2 C2 -65.89(19) . .
O21 Ni1 O2 Ni3 135.3(3) . .
O61 Ni1 O2 Ni3 2.22(13) . .
N21 Ni1 O2 Ni3 -88.90(13) . .
O1 Ni1 O2 Ni3 177.69(13) . .
O70 Ni1 O2 Ni3 85.82(12) . .
N2 Ni3 O4 C12 14.5(2) . .
O2 Ni3 O4 C12 -29.1(7) . .
O60 Ni3 O4 C12 -166.3(2) . .
O50 Ni3 O4 C12 104.1(2) . .
O80 Ni3 O4 C12 -74.6(2) . .
O1 Ni2 N1 C7 8.1(3) . .
O22 Ni2 N1 C7 108.0(2) 2 .
N22 Ni2 N1 C7 -160.8(2) 2 .
O24 Ni2 N1 C7 -79.4(3) 2 .
O1 Ni2 N1 C8 -170.8(2) . .
O22 Ni2 N1 C8 -71.0(2) 2 .
N22 Ni2 N1 C8 20.3(3) 2 .
O24 Ni2 N1 C8 101.7(2) 2 .
O2 Ni3 N2 C10 9.7(3) . .
O60 Ni3 N2 C10 -168.3(5) . .
O50 Ni3 N2 C10 103.9(3) . .
O4 Ni3 N2 C10 -164.1(3) . .
O80 Ni3 N2 C10 -75.4(3) . .
O2 Ni3 N2 C11 -173.0(2) . .
O60 Ni3 N2 C11 9.0(7) . .
O50 Ni3 N2 C11 -78.8(2) . .
O4 Ni3 N2 C11 13.3(2) . .
O80 Ni3 N2 C11 101.9(2) . .
Ni2 O1 C1 C6 15.8(4) . .
Ni1 O1 C1 C6 -159.6(2) . .
Ni2 O1 C1 C2 -165.76(19) . .
Ni1 O1 C1 C2 18.8(3) . .
Ni3 O2 C2 C3 7.5(4) . .
Ni1 O2 C2 C3 156.6(3) . .
Ni3 O2 C2 C1 -173.12(19) . .
Ni1 O2 C2 C1 -24.1(3) . .
O1 C1 C2 O2 3.7(4) . .
C6 C1 C2 O2 -177.8(3) . .
O1 C1 C2 C3 -177.0(3) . .
C6 C1 C2 C3 1.5(4) . .
O2 C2 C3 C4 180.0(3) . .
C1 C2 C3 C4 0.7(4) . .
O2 C2 C3 C10 1.8(5) . .
C1 C2 C3 C10 -177.5(3) . .
C2 C3 C4 C5 -1.9(5) . .
C10 C3 C4 C5 176.5(3) . .
C3 C4 C5 C6 0.8(5) . .
C4 C5 C6 C1 1.4(5) . .
C4 C5 C6 C7 -178.3(3) . .
O1 C1 C6 C5 175.8(3) . .
C2 C1 C6 C5 -2.6(4) . .
O1 C1 C6 C7 -4.5(5) . .
C2 C1 C6 C7 177.1(3) . .
C8 N1 C7 C6 178.3(3) . .
Ni2 N1 C7 C6 -0.6(4) . .
C5 C6 C7 N1 175.9(3) . .
C1 C6 C7 N1 -3.8(5) . .
C7 N1 C8 C9 -82.7(4) . .
Ni2 N1 C8 C9 96.3(3) . .
N1 C8 C9 O3 69.8(4) . .
C11 N2 C10 C3 178.3(3) . .
Ni3 N2 C10 C3 -4.5(5) . .
C2 C3 C10 N2 -3.6(5) . .
C4 C3 C10 N2 178.1(3) . .
C10 N2 C11 C12 140.9(3) . .
Ni3 N2 C11 C12 -36.7(4) . .
Ni3 O4 C12 C11 -38.2(3) . .
N2 C11 C12 O4 49.5(4) . .
O61 Ni1 O21 C21 -98.2(2) . .
N21 Ni1 O21 C21 -8.7(2) . .
O2 Ni1 O21 C21 127.7(4) . .
O1 Ni1 O21 C21 86.3(2) . .
O70 Ni1 O21 C21 176.5(2) . .
O61 Ni1 O21 Ni4 118.06(12) . .
N21 Ni1 O21 Ni4 -152.36(12) . .
O2 Ni1 O21 Ni4 -16.0(4) . .
O1 Ni1 O21 Ni4 -57.37(12) . .
O70 Ni1 O21 Ni4 32.77(11) . .
O71 Ni4 O21 C21 121.58(19) 2 .
O71 Ni4 O21 C21 -149.92(18) . .
O22 Ni4 O21 C21 -59.46(19) 2 .
O22 Ni4 O21 C21 31.22(18) . .
O21 Ni4 O21 C21 -14.68(17) 2 .
O71 Ni4 O21 Ni1 -88.11(12) 2 .
O71 Ni4 O21 Ni1 0.39(13) . .
O22 Ni4 O21 Ni1 90.84(12) 2 .
O22 Ni4 O21 Ni1 -178.48(13) . .
O21 Ni4 O21 Ni1 135.62(11) 2 .
O71 Ni4 O22 C22 -127.01(19) 2 .
O71 Ni4 O22 C22 -119(5) . .
O22 Ni4 O22 C22 53.16(17) 2 .
O21 Ni4 O22 C22 -32.04(19) . .
O21 Ni4 O22 C22 131.0(2) 2 .
O71 Ni4 O22 Ni2 58.37(14) 2 2
O71 Ni4 O22 Ni2 67(5) . 2
O22 Ni4 O22 Ni2 -121.47(17) 2 2
O21 Ni4 O22 Ni2 153.34(15) . 2
O21 Ni4 O22 Ni2 -43.61(14) 2 2
O21 Ni1 N21 C27 3.7(3) . .
O61 Ni1 N21 C27 92.9(3) . .
O2 Ni1 N21 C27 -166.7(3) . .
O1 Ni1 N21 C27 -87.5(3) . .
O70 Ni1 N21 C27 104.8(12) . .
O21 Ni1 N21 C28 -174.3(2) . .
O61 Ni1 N21 C28 -85.0(2) . .
O2 Ni1 N21 C28 15.4(2) . .
O1 Ni1 N21 C28 94.5(2) . .
O70 Ni1 N21 C28 -73.2(12) . .
Ni1 O21 C21 C26 7.6(4) . .
Ni4 O21 C21 C26 154.1(3) . .
Ni1 O21 C21 C22 -172.35(19) . .
Ni4 O21 C21 C22 -25.9(3) . .
Ni2 O22 C22 C23 24.1(4) 2 .
Ni4 O22 C22 C23 -150.6(3) . .
Ni2 O22 C22 C21 -157.2(2) 2 .
Ni4 O22 C22 C21 28.1(3) . .
O21 C21 C22 O22 -1.0(4) . .
C26 C21 C22 O22 179.1(3) . .
O21 C21 C22 C23 177.7(3) . .
C26 C21 C22 C23 -2.2(4) . .
O22 C22 C23 C24 -179.6(3) . .
C21 C22 C23 C24 1.7(5) . .
O22 C22 C23 C30 2.1(5) . .
C21 C22 C23 C30 -176.5(3) . .
C22 C23 C24 C25 0.5(5) . .
C30 C23 C24 C25 178.8(3) . .
C23 C24 C25 C26 -2.2(5) . .
O21 C21 C26 C25 -179.4(3) . .
C22 C21 C26 C25 0.5(5) . .
O21 C21 C26 C27 1.1(5) . .
C22 C21 C26 C27 -179.0(3) . .
C24 C25 C26 C21 1.7(5) . .
C24 C25 C26 C27 -178.8(3) . .
C28 N21 C27 C26 -179.4(3) . .
Ni1 N21 C27 C26 2.6(5) . .
C21 C26 C27 N21 -6.6(5) . .
C25 C26 C27 N21 173.8(3) . .
C27 N21 C28 C29 104.3(3) . .
Ni1 N21 C28 C29 -77.6(3) . .
N21 C28 C29 O23 -63.0(4) . .
C31 N22 C30 C23 178.6(3) . .
Ni2 N22 C30 C23 -3.1(5) 2 .
C22 C23 C30 N22 -13.4(5) . .
C24 C23 C30 N22 168.3(3) . .
C30 N22 C31 C32 143.3(3) . .
Ni2 N22 C31 C32 -35.2(4) 2 .
Ni2 O24 C32 C31 -39.8(3) 2 .
N22 C31 C32 O24 49.3(4) . .
N2 Ni3 O50 C50 91.8(3) . .
O2 Ni3 O50 C50 -177.0(3) . .
O60 Ni3 O50 C50 -77.5(3) . .
O4 Ni3 O50 C50 9.6(3) . .
O80 Ni3 O50 C50 120(4) . .
Ni3 O50 C50 O51 -2.7(6) . .
Ni3 O50 C50 C51 179.4(3) . .
N2 Ni3 O60 C60 130.3(6) . .
O2 Ni3 O60 C60 -47.7(3) . .
O50 Ni3 O60 C60 -141.9(3) . .
O4 Ni3 O60 C60 126.1(3) . .
O80 Ni3 O60 C60 37.7(3) . .
O21 Ni1 O61 C60 158.2(3) . .
N21 Ni1 O61 C60 66.5(3) . .
O2 Ni1 O61 C60 -31.9(3) . .
O1 Ni1 O61 C60 -107.4(12) . .
O70 Ni1 O61 C60 -112.5(3) . .
Ni3 O60 C60 O61 29.9(5) . .
Ni3 O60 C60 C61 -149.4(3) . .
Ni1 O61 C60 O60 18.7(5) . .
Ni1 O61 C60 C61 -162.0(2) . .
O21 Ni1 O70 C70 -71.0(2) . .
O61 Ni1 O70 C70 -160.3(2) . .
N21 Ni1 O70 C70 -172.2(11) . .
O2 Ni1 O70 C70 98.5(2) . .
O1 Ni1 O70 C70 20.1(2) . .
O71 Ni4 O71 C70 50.7(2) 2 .
O22 Ni4 O71 C70 -129.4(2) 2 .
O22 Ni4 O71 C70 42(5) . .
O21 Ni4 O71 C70 -44.0(2) . .
O21 Ni4 O71 C70 152.6(2) 2 .
Ni4 O71 C70 O70 26.0(4) . .
Ni4 O71 C70 C71 -154.1(2) . .
Ni1 O70 C70 O71 42.2(4) . .
Ni1 O70 C70 C71 -137.8(2) . .
N2 Ni3 O80 C81 -126.2(3) . .
O2 Ni3 O80 C81 142.4(3) . .
O60 Ni3 O80 C81 43.1(3) . .
O50 Ni3 O80 C81 -155(4) . .
O4 Ni3 O80 C81 -44.1(3) . .
