#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005180.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_7005180
loop_
_publ_author_name
'Fondo, Matilde'
'García-Deibe, Ana M'
'Ocampo, Noelia'
'Sanmartín, Jesús'
'Bermejo, Manuel R.'
_publ_section_title
;
 Asymmetric self-assembly with atmospheric CO2 fixation of a
 pentanuclear carbonate NiI) complex based on dissimilar building
 blocks.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              414
_journal_page_last               416
_journal_paper_doi               10.1039/b617374h
_journal_year                    2007
_chemical_formula_moiety
'C61 H76 N8 Ni5 O17, 1.5 (C H4 O), 2.70(H2 O)'
_chemical_formula_sum            'C62.5 H85.5 N8 Ni5 O21.2'
_chemical_formula_weight         1581.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.105(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0930(10)
_cell_length_b                   26.699(2)
_cell_length_c                   22.9070(19)
_cell_measurement_reflns_used    2734
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.31
_cell_volume                     7173.0(10)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens, 1999)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART-CCD-1000 Bruker'
_diffrn_measurement_method       'omega scans'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15837
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.7602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00102(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         12225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+11.6736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                7416
_reflns_number_total             12225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617374h.txt
_cod_data_source_block           be21mf2n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62.50 H85.50 N8 Ni5 O21.20'
_cod_database_code               7005180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni11 Ni 0.13629(7) 0.36229(3) 0.60231(4) 0.0231(2) Uani 1 1 d . . .
Ni12 Ni 0.09820(7) 0.33364(3) 0.72773(4) 0.0227(2) Uani 1 1 d . . .
O101 O 0.2938(4) 0.39128(18) 0.6166(2) 0.0268(11) Uani 1 1 d . . .
O102 O 0.2413(4) 0.35322(18) 0.79130(19) 0.0248(11) Uani 1 1 d . . .
O103 O 0.1027(4) 0.39622(17) 0.6769(2) 0.0243(11) Uani 1 1 d . . .
N101 N 0.0789(5) 0.4158(2) 0.5401(3) 0.0296(14) Uani 1 1 d . . .
N102 N 0.0023(5) 0.3610(2) 0.7807(3) 0.0257(13) Uani 1 1 d . . .
N103 N -0.0381(5) 0.3357(2) 0.5781(3) 0.0262(13) Uani 1 1 d . . .
N104 N -0.0659(5) 0.3136(2) 0.6699(3) 0.0251(13) Uani 1 1 d . . .
O11S O 0.1702(4) 0.3129(2) 0.5355(2) 0.0299(12) Uani 1 1 d . . .
H11S H 0.222(9) 0.298(4) 0.559(5) 0.080 Uiso 1 1 d . . .
C11S C 0.2275(7) 0.3286(3) 0.4913(3) 0.040(2) Uani 1 1 d . . .
H11A H 0.1778 0.3495 0.4623 0.061 Uiso 1 1 calc R . .
H11B H 0.2486 0.2997 0.4714 0.061 Uiso 1 1 calc R . .
H11C H 0.2948 0.3470 0.5104 0.061 Uiso 1 1 calc R . .
O12S O 0.1098(4) 0.2609(2) 0.7642(2) 0.0297(12) Uani 1 1 d . . .
H12S H 0.167(9) 0.248(4) 0.749(5) 0.080 Uiso 1 1 d . . .
C12S C 0.1187(7) 0.2512(3) 0.8268(3) 0.038(2) Uani 1 1 d . . .
H12A H 0.1579 0.2785 0.8504 0.056 Uiso 1 1 calc R . .
H12B H 0.1605 0.2207 0.8383 0.056 Uiso 1 1 calc R . .
H12C H 0.0437 0.2480 0.8336 0.056 Uiso 1 1 calc R . .
O10 O 0.2798(5) 0.2556(2) 0.6190(2) 0.0430(15) Uani 1 1 d . . .
O11 O 0.1837(4) 0.30648(18) 0.6657(2) 0.0245(11) Uani 1 1 d . . .
O12 O 0.2729(4) 0.2407(2) 0.7138(2) 0.0331(12) Uani 1 1 d . . .
C10 C 0.2470(6) 0.2675(3) 0.6659(3) 0.0274(16) Uani 1 1 d . . .
C100 C 0.3257(6) 0.4317(3) 0.5944(3) 0.0237(15) Uani 1 1 d . . .
C101 C 0.4395(6) 0.4487(3) 0.6167(3) 0.0289(17) Uani 1 1 d . . .
H101 H 0.4879 0.4303 0.6468 0.035 Uiso 1 1 calc R . .
C102 C 0.4807(7) 0.4908(3) 0.5960(4) 0.040(2) Uani 1 1 d . . .
H102 H 0.5551 0.5010 0.6128 0.048 Uiso 1 1 calc R . .
C103 C 0.4116(7) 0.5187(3) 0.5494(4) 0.047(2) Uani 1 1 d . . .
H103 H 0.4397 0.5471 0.5344 0.056 Uiso 1 1 calc R . .
C104 C 0.3018(7) 0.5033(3) 0.5263(4) 0.043(2) Uani 1 1 d . . .
H104 H 0.2560 0.5216 0.4950 0.051 Uiso 1 1 calc R . .
C105 C 0.2558(6) 0.4611(3) 0.5482(3) 0.0298(17) Uani 1 1 d . . .
C106 C 0.1371(6) 0.4498(3) 0.5231(3) 0.0303(17) Uani 1 1 d . . .
H106 H 0.0993 0.4695 0.4909 0.036 Uiso 1 1 calc R . .
C107 C -0.0438(6) 0.4115(3) 0.5130(3) 0.0332(18) Uani 1 1 d . . .
H10A H -0.0604 0.4222 0.4713 0.040 Uiso 1 1 calc R . .
H10B H -0.0856 0.4329 0.5343 0.040 Uiso 1 1 calc R . .
C108 C -0.0799(6) 0.3580(3) 0.5165(3) 0.0307(17) Uani 1 1 d . . .
H10C H -0.0512 0.3382 0.4879 0.037 Uiso 1 1 calc R . .
H10D H -0.1625 0.3563 0.5051 0.037 Uiso 1 1 calc R . .
C109 C -0.0479(6) 0.2805(3) 0.5759(3) 0.0298(17) Uani 1 1 d . . .
H10E H 0.0213 0.2655 0.5697 0.036 Uiso 1 1 calc R . .
H10F H -0.1116 0.2701 0.5436 0.036 Uiso 1 1 calc R . .
C110 C -0.0668(6) 0.2656(3) 0.6364(3) 0.0266(16) Uani 1 1 d . . .
H11D H -0.1393 0.2486 0.6316 0.032 Uiso 1 1 calc R . .
H11E H -0.0064 0.2436 0.6575 0.032 Uiso 1 1 calc R . .
C111 C -0.1415(6) 0.3106(3) 0.7125(3) 0.0313(17) Uani 1 1 d . . .
H11F H -0.1281 0.2790 0.7340 0.038 Uiso 1 1 calc R . .
H11G H -0.2204 0.3111 0.6897 0.038 Uiso 1 1 calc R . .
C112 C -0.1217(6) 0.3536(3) 0.7579(4) 0.0356(19) Uani 1 1 d . . .
H12H H -0.1568 0.3840 0.7388 0.043 Uiso 1 1 calc R . .
H12I H -0.1558 0.3456 0.7910 0.043 Uiso 1 1 calc R . .
C113 C 0.0350(7) 0.3868(3) 0.8292(4) 0.0345(18) Uani 1 1 d . . .
H113 H -0.0209 0.3975 0.8479 0.041 Uiso 1 1 calc R . .
C114 C 0.1507(6) 0.4005(3) 0.8569(3) 0.0288(17) Uani 1 1 d . . .
C115 C 0.1700(8) 0.4324(3) 0.9085(4) 0.043(2) Uani 1 1 d . . .
H115 H 0.1078 0.4423 0.9229 0.051 Uiso 1 1 calc R . .
C116 C 0.2766(8) 0.4493(3) 0.9378(4) 0.044(2) Uani 1 1 d . . .
H116 H 0.2860 0.4703 0.9710 0.053 Uiso 1 1 calc R . .
C117 C 0.3696(7) 0.4345(3) 0.9167(3) 0.038(2) Uani 1 1 d . . .
H117 H 0.4423 0.4457 0.9355 0.046 Uiso 1 1 calc R . .
C118 C 0.3538(6) 0.4029(3) 0.8675(3) 0.0292(17) Uani 1 1 d . . .
H118 H 0.4174 0.3932 0.8543 0.035 Uiso 1 1 calc R . .
C119 C 0.2489(6) 0.3850(3) 0.8372(3) 0.0258(16) Uani 1 1 d . . .
C120 C -0.1079(6) 0.3508(3) 0.6204(3) 0.0252(16) Uani 1 1 d . . .
H120 H -0.1880 0.3434 0.6016 0.030 Uiso 1 1 calc R . .
C121 C -0.0982(6) 0.4043(3) 0.6383(3) 0.0248(16) Uani 1 1 d . . .
C122 C -0.1931(6) 0.4350(3) 0.6265(3) 0.0344(19) Uani 1 1 d . . .
H122 H -0.2647 0.4213 0.6101 0.041 Uiso 1 1 calc R . .
C123 C -0.1829(7) 0.4853(3) 0.6386(4) 0.047(2) Uani 1 1 d . . .
H123 H -0.2469 0.5059 0.6292 0.056 Uiso 1 1 calc R . .
C124 C -0.0777(7) 0.5053(3) 0.6647(4) 0.042(2) Uani 1 1 d . . .
H124 H -0.0711 0.5394 0.6729 0.051 Uiso 1 1 calc R . .
C125 C 0.0175(6) 0.4757(3) 0.6788(3) 0.0318(18) Uani 1 1 d . . .
H125 H 0.0875 0.4898 0.6975 0.038 Uiso 1 1 calc R . .
C126 C 0.0108(6) 0.4250(3) 0.6656(3) 0.0243(16) Uani 1 1 d . . .
Ni21 Ni 0.59767(8) 0.14545(4) 0.77471(4) 0.0269(2) Uani 1 1 d . . .
Ni22 Ni 0.56244(8) 0.17505(4) 0.64394(4) 0.0286(3) Uani 1 1 d . . .
O201 O 0.5987(4) 0.21123(19) 0.8167(2) 0.0274(11) Uani 1 1 d . . .
O202 O 0.5681(4) 0.25026(18) 0.6360(2) 0.0313(12) Uani 1 1 d . . .
O203 O 0.6976(4) 0.17169(18) 0.7178(2) 0.0265(11) Uani 1 1 d . . .
N201 N 0.6396(6) 0.1692(2) 0.5743(3) 0.0350(15) Uani 1 1 d . . .
N202 N 0.7377(6) 0.1251(2) 0.8361(3) 0.0317(15) Uani 1 1 d . . .
N203 N 0.5671(6) 0.0921(2) 0.6388(3) 0.0337(15) Uani 1 1 d . . .
N204 N 0.6056(5) 0.0720(2) 0.7395(3) 0.0306(14) Uani 1 1 d . . .
O21 O 0.4866(4) 0.11720(19) 0.8223(2) 0.0350(13) Uani 1 1 d . . .
O22 O 0.3634(4) 0.18138(19) 0.8106(2) 0.0328(12) Uani 1 1 d . . .
C20 C 0.3995(6) 0.1389(3) 0.8307(3) 0.0272(16) Uani 1 1 d . . .
C21 C 0.3311(8) 0.1118(3) 0.8663(5) 0.051(2) Uani 1 1 d . . .
H21A H 0.2537 0.1089 0.8431 0.077 Uiso 1 1 calc R . .
H21B H 0.3327 0.1300 0.9027 0.077 Uiso 1 1 calc R . .
H21C H 0.3626 0.0790 0.8763 0.077 Uiso 1 1 calc R . .
O22S O 0.3929(5) 0.1785(2) 0.5867(2) 0.0361(14) Uani 1 1 d . . .
H22S H 0.374(10) 0.204(4) 0.593(5) 0.080 Uiso 1 1 d . . .
C22S C 0.3587(7) 0.1873(3) 0.5222(3) 0.0370(19) Uani 1 1 d . . .
H22A H 0.3895 0.2187 0.5131 0.055 Uiso 1 1 calc R . .
H22B H 0.2771 0.1883 0.5093 0.055 Uiso 1 1 calc R . .
H22C H 0.3871 0.1608 0.5015 0.055 Uiso 1 1 calc R . .
C200 C 0.6904(6) 0.2350(3) 0.8468(3) 0.0260(16) Uani 1 1 d . . .
C201 C 0.6870(6) 0.2864(3) 0.8593(3) 0.0292(17) Uani 1 1 d . . .
H201 H 0.6194 0.3039 0.8449 0.035 Uiso 1 1 calc R . .
C202 C 0.7815(7) 0.3117(3) 0.8923(3) 0.0373(19) Uani 1 1 d . . .
H202 H 0.7764 0.3456 0.9003 0.045 Uiso 1 1 calc R . .
C203 C 0.8842(7) 0.2866(3) 0.9137(4) 0.041(2) Uani 1 1 d . . .
H203 H 0.9481 0.3037 0.9354 0.049 Uiso 1 1 calc R . .
C204 C 0.8899(7) 0.2370(3) 0.9023(3) 0.0357(19) Uani 1 1 d . . .
H204 H 0.9588 0.2204 0.9166 0.043 Uiso 1 1 calc R . .
C205 C 0.7948(6) 0.2092(3) 0.8694(3) 0.0305(17) Uani 1 1 d . . .
C206 C 0.8128(7) 0.1562(3) 0.8630(3) 0.0331(19) Uani 1 1 d . . .
H206 H 0.8853 0.1438 0.8801 0.040 Uiso 1 1 calc R . .
C207 C 0.7694(7) 0.0720(3) 0.8314(3) 0.0354(19) Uani 1 1 d . . .
H20A H 0.7927 0.0573 0.8712 0.043 Uiso 1 1 calc R . .
H20B H 0.8327 0.0697 0.8124 0.043 Uiso 1 1 calc R . .
C208 C 0.6663(7) 0.0438(3) 0.7938(3) 0.0368(19) Uani 1 1 d . . .
H20C H 0.6915 0.0119 0.7814 0.044 Uiso 1 1 calc R . .
H20D H 0.6135 0.0370 0.8186 0.044 Uiso 1 1 calc R . .
C209 C 0.4915(7) 0.0505(3) 0.7139(4) 0.042(2) Uani 1 1 d . . .
H20E H 0.4358 0.0640 0.7339 0.051 Uiso 1 1 calc R . .
H20F H 0.4928 0.0143 0.7177 0.051 Uiso 1 1 calc R . .
C210 C 0.4642(7) 0.0665(3) 0.6473(4) 0.039(2) Uani 1 1 d . . .
H21D H 0.4471 0.0374 0.6212 0.047 Uiso 1 1 calc R . .
H21E H 0.3992 0.0889 0.6381 0.047 Uiso 1 1 calc R . .
C211 C 0.5830(8) 0.0828(3) 0.5778(3) 0.045(2) Uani 1 1 d . . .
H21F H 0.5104 0.0868 0.5487 0.053 Uiso 1 1 calc R . .
H21G H 0.6080 0.0486 0.5754 0.053 Uiso 1 1 calc R . .
C212 C 0.6684(8) 0.1176(3) 0.5621(4) 0.048(2) Uani 1 1 d . . .
H21H H 0.7442 0.1095 0.5858 0.057 Uiso 1 1 calc R . .
H21I H 0.6677 0.1140 0.5199 0.057 Uiso 1 1 calc R . .
C213 C 0.6540(6) 0.2045(3) 0.5393(3) 0.0281(17) Uani 1 1 d . . .
H213 H 0.6873 0.1956 0.5082 0.034 Uiso 1 1 calc R . .
C214 C 0.6248(6) 0.2560(3) 0.5424(3) 0.0239(16) Uani 1 1 d . . .
C215 C 0.6350(6) 0.2871(3) 0.4942(3) 0.0275(17) Uani 1 1 d . . .
H215 H 0.6674 0.2742 0.4645 0.033 Uiso 1 1 calc R . .
C216 C 0.5978(6) 0.3365(3) 0.4900(3) 0.0306(17) Uani 1 1 d . . .
H216 H 0.6035 0.3563 0.4575 0.037 Uiso 1 1 calc R . .
C217 C 0.5520(6) 0.3554(3) 0.5351(3) 0.0289(17) Uani 1 1 d . . .
H217 H 0.5274 0.3885 0.5328 0.035 Uiso 1 1 calc R . .
C218 C 0.5418(6) 0.3269(3) 0.5833(3) 0.0263(16) Uani 1 1 d . . .
H218 H 0.5104 0.3409 0.6128 0.032 Uiso 1 1 calc R . .
C219 C 0.5784(6) 0.2765(3) 0.5888(3) 0.0233(15) Uani 1 1 d . . .
C220 C 0.6595(7) 0.0693(3) 0.6867(3) 0.0335(18) Uani 1 1 d . . .
H220 H 0.6668 0.0340 0.6766 0.040 Uiso 1 1 calc R . .
C221 C 0.7727(7) 0.0925(3) 0.6984(3) 0.0311(18) Uani 1 1 d . . .
C222 C 0.8672(7) 0.0640(3) 0.6952(4) 0.041(2) Uani 1 1 d . . .
H222 H 0.8574 0.0308 0.6826 0.049 Uiso 1 1 calc R . .
C223 C 0.9759(8) 0.0843(4) 0.7105(4) 0.049(2) Uani 1 1 d . . .
H223 H 1.0386 0.0648 0.7085 0.058 Uiso 1 1 calc R . .
C224 C 0.9903(8) 0.1336(3) 0.7287(4) 0.045(2) Uani 1 1 d . . .
H224 H 1.0631 0.1474 0.7392 0.054 Uiso 1 1 calc R . .
C225 C 0.8975(6) 0.1625(3) 0.7315(4) 0.0339(18) Uani 1 1 d . . .
H225 H 0.9088 0.1955 0.7446 0.041 Uiso 1 1 calc R . .
C226 C 0.7871(6) 0.1435(3) 0.7151(3) 0.0283(17) Uani 1 1 d . . .
Ni5 Ni 0.43950(8) 0.23109(4) 0.76640(4) 0.0264(2) Uani 1 1 d . . .
O5W O 0.5079(4) 0.28789(19) 0.7276(2) 0.0316(12) Uani 1 1 d . . .
H5W1 H 0.5389 0.2715 0.6971 0.080 Uiso 1 1 d . . .
H5W2 H 0.4625 0.3167 0.7257 0.080 Uiso 1 1 d . . .
O5 O 0.4749(4) 0.17682(18) 0.7099(2) 0.0292(11) Uani 1 1 d . . .
H5 H 0.4131 0.1661 0.7021 0.080 Uiso 1 1 d . . .
O5S O 0.4065(4) 0.28491(19) 0.8259(2) 0.0322(12) Uani 1 1 d . . .
H5S H 0.3411 0.3048 0.8096 0.080 Uiso 1 1 d . . .
C5S C 0.4217(7) 0.2752(3) 0.8883(3) 0.0344(19) Uani 1 1 d . . .
H5S1 H 0.4678 0.2458 0.8992 0.052 Uiso 1 1 calc R . .
H5S2 H 0.3487 0.2700 0.8969 0.052 Uiso 1 1 calc R . .
H5S3 H 0.4588 0.3033 0.9111 0.052 Uiso 1 1 calc R . .
O1W O 0.3972(4) 0.3778(2) 0.7283(2) 0.0311(12) Uani 1 1 d . . .
H1W1 H 0.3310 0.3680 0.7417 0.080 Uiso 1 1 d . . .
H1W2 H 0.3698 0.3818 0.6882 0.080 Uiso 1 1 d . . .
O2W O 0.6238(8) 0.3946(4) 0.7703(5) 0.076(3) Uiso 0.75 1 d P A 1
H2W1 H 0.5981 0.3963 0.7967 0.080 Uiso 0.75 1 d P B 1
H2W2 H 0.5950 0.3745 0.7425 0.080 Uiso 0.75 1 d P C 1
O2W' O 0.5693(18) 0.4288(8) 0.7985(10) 0.039(5) Uiso 0.25 1 d P D 2
O3W O 0.7579(18) 0.4557(8) 0.9607(10) 0.057(6) Uiso 0.30 1 d P E 3
O3W' O 0.870(3) 0.4473(13) 0.9867(16) 0.065(9) Uiso 0.20 1 d P F 4
O3W" O 0.651(2) 0.4437(10) 0.9224(13) 0.041(7) Uiso 0.20 1 d P G 5
O1S O 0.2397(5) 0.1364(3) 0.6829(3) 0.0609(18) Uani 1 1 d . . .
H1S H 0.2402 0.1640 0.6988 0.091 Uiso 1 1 calc R . .
C1S C 0.1621(10) 0.1373(5) 0.6233(6) 0.087(4) Uani 1 1 d . . .
H1S1 H 0.0865 0.1292 0.6265 0.130 Uiso 1 1 calc R . .
H1S2 H 0.1866 0.1133 0.5979 0.130 Uiso 1 1 calc R . .
H1S3 H 0.1621 0.1702 0.6062 0.130 Uiso 1 1 calc R . .
O2S O 0.7629(11) 0.4502(5) 0.8438(7) 0.064(4) Uiso 0.50 1 d P H 3
H2S H 0.7664 0.4595 0.8783 0.096 Uiso 0.50 1 calc PR H 3
C2S C 0.8031(16) 0.4871(7) 0.8133(9) 0.054(5) Uiso 0.50 1 d P H 3
H2S1 H 0.8221 0.5160 0.8387 0.081 Uiso 0.50 1 calc PR H 3
H2S2 H 0.7457 0.4958 0.7778 0.081 Uiso 0.50 1 calc PR H 3
H2S3 H 0.8700 0.4754 0.8019 0.081 Uiso 0.50 1 calc PR H 3
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'
Ni Ni 0.3393 1.1124 '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'
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
O101 Ni11 N101 89.5(2) . . ?
O101 Ni11 O103 93.81(19) . . ?
N101 Ni11 O103 99.8(2) . . ?
O101 Ni11 O11 94.26(18) . . ?
N101 Ni11 O11 176.1(2) . . ?
O103 Ni11 O11 79.09(18) . . ?
O101 Ni11 O11S 90.8(2) . . ?
N101 Ni11 O11S 91.4(2) . . ?
O103 Ni11 O11S 167.8(2) . . ?
O11 Ni11 O11S 89.36(19) . . ?
O101 Ni11 N103 173.8(2) . . ?
N101 Ni11 N103 84.6(2) . . ?
O103 Ni11 N103 88.9(2) . . ?
O11 Ni11 N103 91.7(2) . . ?
O11S Ni11 N103 87.6(2) . . ?
N102 Ni12 O102 89.4(2) . . ?
N102 Ni12 O103 98.4(2) . . ?
O102 Ni12 O103 93.50(19) . . ?
N102 Ni12 O11 174.3(2) . . ?
O102 Ni12 O11 95.78(18) . . ?
O103 Ni12 O11 79.01(19) . . ?
N102 Ni12 O12S 95.1(2) . . ?
O102 Ni12 O12S 89.44(19) . . ?
O103 Ni12 O12S 166.24(19) . . ?
O11 Ni12 O12S 87.33(19) . . ?
N102 Ni12 N104 83.2(2) . . ?
O102 Ni12 N104 172.2(2) . . ?
O103 Ni12 N104 90.1(2) . . ?
O11 Ni12 N104 91.7(2) . . ?
O12S Ni12 N104 88.7(2) . . ?
C100 O101 Ni11 128.4(4) . . ?
C119 O102 Ni12 127.4(4) . . ?
C126 O103 Ni12 116.6(4) . . ?
C126 O103 Ni11 114.8(4) . . ?
Ni12 O103 Ni11 98.7(2) . . ?
C106 N101 C107 120.4(6) . . ?
C106 N101 Ni11 127.1(5) . . ?
C107 N101 Ni11 112.5(5) . . ?
C113 N102 C112 116.8(6) . . ?
C113 N102 Ni12 128.0(5) . . ?
C112 N102 Ni12 115.0(5) . . ?
C109 N103 C120 103.8(6) . . ?
C109 N103 C108 111.0(5) . . ?
C120 N103 C108 112.9(5) . . ?
C109 N103 Ni11 113.6(4) . . ?
C120 N103 Ni11 114.6(4) . . ?
C108 N103 Ni11 101.2(4) . . ?
C110 N104 C111 111.3(6) . . ?
C110 N104 C120 102.8(5) . . ?
C111 N104 C120 112.4(5) . . ?
C110 N104 Ni12 114.7(4) . . ?
C111 N104 Ni12 103.2(4) . . ?
C120 N104 Ni12 112.9(4) . . ?
C11S O11S Ni11 122.7(5) . . ?
C11S O11S H11S 100(8) . . ?
Ni11 O11S H11S 95(8) . . ?
O11S C11S H11A 109.5 . . ?
O11S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
O11S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S O12S Ni12 123.0(5) . . ?
C12S O12S H12S 115(7) . . ?
Ni12 O12S H12S 101(7) . . ?
O12S C12S H12A 109.5 . . ?
O12S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
O12S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C10 O11 Ni11 130.3(4) . . ?
C10 O11 Ni12 132.2(4) . . ?
Ni11 O11 Ni12 97.48(19) . . ?
C10 O12 Ni5 124.0(5) . . ?
O10 C10 O12 121.4(7) . . ?
O10 C10 O11 120.4(6) . . ?
O12 C10 O11 118.2(6) . . ?
O101 C100 C101 118.9(6) . . ?
O101 C100 C105 125.1(6) . . ?
C101 C100 C105 116.0(6) . . ?
C102 C101 C100 123.0(7) . . ?
C102 C101 H101 118.5 . . ?
C100 C101 H101 118.5 . . ?
C101 C102 C103 120.3(8) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C104 C103 C102 118.6(8) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 122.4(8) . . ?
C103 C104 H104 118.8 . . ?
C105 C104 H104 118.8 . . ?
C104 C105 C100 119.7(7) . . ?
C104 C105 C106 117.9(7) . . ?
C100 C105 C106 122.3(7) . . ?
N101 C106 C105 126.9(7) . . ?
N101 C106 H106 116.5 . . ?
C105 C106 H106 116.5 . . ?
N101 C107 C108 109.3(6) . . ?
N101 C107 H10A 109.8 . . ?
C108 C107 H10A 109.8 . . ?
N101 C107 H10B 109.8 . . ?
C108 C107 H10B 109.8 . . ?
H10A C107 H10B 108.3 . . ?
C107 C108 N103 113.1(6) . . ?
C107 C108 H10C 109.0 . . ?
N103 C108 H10C 109.0 . . ?
C107 C108 H10D 109.0 . . ?
N103 C108 H10D 109.0 . . ?
H10C C108 H10D 107.8 . . ?
N103 C109 C110 105.1(6) . . ?
N103 C109 H10E 110.7 . . ?
C110 C109 H10E 110.7 . . ?
N103 C109 H10F 110.7 . . ?
C110 C109 H10F 110.7 . . ?
H10E C109 H10F 108.8 . . ?
N104 C110 C109 105.2(6) . . ?
N104 C110 H11D 110.7 . . ?
C109 C110 H11D 110.7 . . ?
N104 C110 H11E 110.7 . . ?
C109 C110 H11E 110.7 . . ?
H11D C110 H11E 108.8 . . ?
N104 C111 C112 112.7(6) . . ?
N104 C111 H11F 109.0 . . ?
C112 C111 H11F 109.0 . . ?
N104 C111 H11G 109.0 . . ?
C112 C111 H11G 109.0 . . ?
H11F C111 H11G 107.8 . . ?
N102 C112 C111 108.6(6) . . ?
N102 C112 H12H 110.0 . . ?
C111 C112 H12H 110.0 . . ?
N102 C112 H12I 110.0 . . ?
C111 C112 H12I 110.0 . . ?
H12H C112 H12I 108.4 . . ?
N102 C113 C114 125.5(7) . . ?
N102 C113 H113 117.2 . . ?
C114 C113 H113 117.2 . . ?
C115 C114 C119 116.9(7) . . ?
C115 C114 C113 117.6(7) . . ?
C119 C114 C113 125.5(7) . . ?
C116 C115 C114 122.9(8) . . ?
C116 C115 H115 118.6 . . ?
C114 C115 H115 118.6 . . ?
C115 C116 C117 118.7(8) . . ?
C115 C116 H116 120.7 . . ?
C117 C116 H116 120.7 . . ?
C118 C117 C116 119.7(8) . . ?
C118 C117 H117 120.1 . . ?
C116 C117 H117 120.1 . . ?
C119 C118 C117 123.4(7) . . ?
C119 C118 H118 118.3 . . ?
C117 C118 H118 118.3 . . ?
O102 C119 C118 119.7(6) . . ?
O102 C119 C114 121.9(6) . . ?
C118 C119 C114 118.3(7) . . ?
C121 C120 N103 114.9(6) . . ?
C121 C120 N104 116.1(6) . . ?
N103 C120 N104 99.9(5) . . ?
C121 C120 H120 108.5 . . ?
N103 C120 H120 108.5 . . ?
N104 C120 H120 108.5 . . ?
C122 C121 C126 119.3(7) . . ?
C122 C121 C120 120.8(6) . . ?
C126 C121 C120 119.9(6) . . ?
C123 C122 C121 120.8(7) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 119.7(7) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 H123 120.1 . . ?
C125 C124 C123 121.0(8) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 120.8(7) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
O103 C126 C125 121.6(6) . . ?
O103 C126 C121 120.1(6) . . ?
C125 C126 C121 118.3(6) . . ?
N202 Ni21 O201 89.7(2) . . ?
N202 Ni21 O5 169.1(2) . . ?
O201 Ni21 O5 84.64(19) . . ?
N202 Ni21 O21 94.5(2) . . ?
O201 Ni21 O21 89.7(2) . . ?
O5 Ni21 O21 94.8(2) . . ?
N202 Ni21 O203 90.6(2) . . ?
O201 Ni21 O203 93.92(19) . . ?
O5 Ni21 O203 80.50(19) . . ?
O21 Ni21 O203 173.8(2) . . ?
N202 Ni21 N204 84.7(2) . . ?
O201 Ni21 N204 173.7(2) . . ?
O5 Ni21 N204 101.3(2) . . ?
O21 Ni21 N204 87.7(2) . . ?
O203 Ni21 N204 89.2(2) . . ?
N202 Ni21 Ni5 132.90(18) . . ?
O201 Ni21 Ni5 43.99(14) . . ?
O5 Ni21 Ni5 43.98(14) . . ?
O21 Ni21 Ni5 79.79(14) . . ?
O203 Ni21 Ni5 99.37(13) . . ?
N204 Ni21 Ni5 140.81(18) . . ?
O202 Ni22 N201 88.5(2) . . ?
O202 Ni22 O5 94.51(19) . . ?
N201 Ni22 O5 175.2(2) . . ?
O202 Ni22 O203 94.6(2) . . ?
N201 Ni22 O203 102.6(2) . . ?
O5 Ni22 O203 81.00(19) . . ?
O202 Ni22 O22S 87.2(2) . . ?
N201 Ni22 O22S 94.4(2) . . ?
O5 Ni22 O22S 82.0(2) . . ?
O203 Ni22 O22S 163.01(19) . . ?
O202 Ni22 N203 170.4(2) . . ?
N201 Ni22 N203 82.0(2) . . ?
O5 Ni22 N203 95.0(2) . . ?
O203 Ni22 N203 88.5(2) . . ?
O22S Ni22 N203 92.5(2) . . ?
C200 O201 Ni21 125.5(4) . . ?
C200 O201 Ni5 136.2(5) . . ?
Ni21 O201 Ni5 93.5(2) . . ?
C219 O202 Ni22 127.9(4) . . ?
C226 O203 Ni22 118.7(4) . . ?
C226 O203 Ni21 115.9(4) . . ?
Ni22 O203 Ni21 93.6(2) . . ?
C213 N201 C212 120.0(6) . . ?
C213 N201 Ni22 126.4(5) . . ?
C212 N201 Ni22 113.3(5) . . ?
C206 N202 C207 119.6(7) . . ?
C206 N202 Ni21 123.1(5) . . ?
C207 N202 Ni21 113.6(5) . . ?
C210 N203 C211 110.8(6) . . ?
C210 N203 C220 102.6(6) . . ?
C211 N203 C220 112.3(6) . . ?
C210 N203 Ni22 115.1(5) . . ?
C211 N203 Ni22 103.2(5) . . ?
C220 N203 Ni22 113.2(5) . . ?
C209 N204 C208 110.9(6) . . ?
C209 N204 C220 102.0(6) . . ?
C208 N204 C220 115.2(6) . . ?
C209 N204 Ni21 112.5(5) . . ?
C208 N204 Ni21 102.0(5) . . ?
C220 N204 Ni21 114.6(5) . . ?
C20 O21 Ni21 126.0(5) . . ?
C20 O22 Ni5 127.9(5) . . ?
O21 C20 O22 125.9(7) . . ?
O21 C20 C21 117.3(7) . . ?
O22 C20 C21 116.7(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22S O22S Ni22 128.3(5) . . ?
C22S O22S H22S 91(9) . . ?
Ni22 O22S H22S 102(9) . . ?
O22S C22S H22A 109.5 . . ?
O22S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
O22S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
O201 C200 C201 121.0(7) . . ?
O201 C200 C205 121.1(7) . . ?
C201 C200 C205 117.9(7) . . ?
C202 C201 C200 121.8(7) . . ?
C202 C201 H201 119.1 . . ?
C200 C201 H201 119.1 . . ?
C201 C202 C203 120.3(8) . . ?
C201 C202 H202 119.8 . . ?
C203 C202 H202 119.8 . . ?
C204 C203 C202 119.1(8) . . ?
C204 C203 H203 120.5 . . ?
C202 C203 H203 120.5 . . ?
C203 C204 C205 122.7(8) . . ?
C203 C204 H204 118.7 . . ?
C205 C204 H204 118.7 . . ?
C204 C205 C200 118.2(7) . . ?
C204 C205 C206 116.3(7) . . ?
C200 C205 C206 125.5(7) . . ?
N202 C206 C205 125.6(7) . . ?
N202 C206 H206 117.2 . . ?
C205 C206 H206 117.2 . . ?
N202 C207 C208 108.8(6) . . ?
N202 C207 H20A 109.9 . . ?
C208 C207 H20A 109.9 . . ?
N202 C207 H20B 109.9 . . ?
C208 C207 H20B 109.9 . . ?
H20A C207 H20B 108.3 . . ?
N204 C208 C207 112.9(6) . . ?
N204 C208 H20C 109.0 . . ?
C207 C208 H20C 109.0 . . ?
N204 C208 H20D 109.0 . . ?
C207 C208 H20D 109.0 . . ?
H20C C208 H20D 107.8 . . ?
N204 C209 C210 103.8(6) . . ?
N204 C209 H20E 111.0 . . ?
C210 C209 H20E 111.0 . . ?
N204 C209 H20F 111.0 . . ?
C210 C209 H20F 111.0 . . ?
H20E C209 H20F 109.0 . . ?
N203 C210 C209 105.9(6) . . ?
N203 C210 H21D 110.5 . . ?
C209 C210 H21D 110.5 . . ?
N203 C210 H21E 110.5 . . ?
C209 C210 H21E 110.5 . . ?
H21D C210 H21E 108.7 . . ?
N203 C211 C212 112.3(7) . . ?
N203 C211 H21F 109.1 . . ?
C212 C211 H21F 109.1 . . ?
N203 C211 H21G 109.1 . . ?
C212 C211 H21G 109.1 . . ?
H21F C211 H21G 107.9 . . ?
N201 C212 C211 109.1(7) . . ?
N201 C212 H21H 109.9 . . ?
C211 C212 H21H 109.9 . . ?
N201 C212 H21I 109.9 . . ?
C211 C212 H21I 109.9 . . ?
H21H C212 H21I 108.3 . . ?
N201 C213 C214 127.4(6) . . ?
N201 C213 H213 116.3 . . ?
C214 C213 H213 116.3 . . ?
C215 C214 C219 118.9(7) . . ?
C215 C214 C213 117.2(6) . . ?
C219 C214 C213 123.7(6) . . ?
C216 C215 C214 121.6(6) . . ?
C216 C215 H215 119.2 . . ?
C214 C215 H215 119.2 . . ?
C217 C216 C215 118.5(7) . . ?
C217 C216 H216 120.7 . . ?
C215 C216 H216 120.7 . . ?
C218 C217 C216 122.0(7) . . ?
C218 C217 H217 119.0 . . ?
C216 C217 H217 119.0 . . ?
C217 C218 C219 120.9(6) . . ?
C217 C218 H218 119.5 . . ?
C219 C218 H218 119.5 . . ?
O202 C219 C218 119.3(6) . . ?
O202 C219 C214 122.7(6) . . ?
C218 C219 C214 118.0(6) . . ?
C221 C220 N203 117.4(6) . . ?
C221 C220 N204 113.5(6) . . ?
N203 C220 N204 100.2(6) . . ?
C221 C220 H220 108.4 . . ?
N203 C220 H220 108.4 . . ?
N204 C220 H220 108.4 . . ?
C222 C221 C226 119.6(8) . . ?
C222 C221 C220 120.1(7) . . ?
C226 C221 C220 120.3(7) . . ?
C223 C222 C221 120.9(8) . . ?
C223 C222 H222 119.5 . . ?
C221 C222 H222 119.5 . . ?
C224 C223 C222 119.5(8) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C225 C224 C223 120.3(9) . . ?
C225 C224 H224 119.9 . . ?
C223 C224 H224 119.9 . . ?
C224 C225 C226 121.6(8) . . ?
C224 C225 H225 119.2 . . ?
C226 C225 H225 119.2 . . ?
O203 C226 C225 121.2(7) . . ?
O203 C226 C221 120.6(7) . . ?
C225 C226 C221 118.1(7) . . ?
O22 Ni5 O5W 172.8(2) . . ?
O22 Ni5 O5 92.5(2) . . ?
O5W Ni5 O5 94.62(19) . . ?
O22 Ni5 O201 91.6(2) . . ?
O5W Ni5 O201 90.7(2) . . ?
O5 Ni5 O201 82.01(19) . . ?
O22 Ni5 O5S 86.7(2) . . ?
O5W Ni5 O5S 86.3(2) . . ?
O5 Ni5 O5S 178.30(19) . . ?
O201 Ni5 O5S 96.52(19) . . ?
O22 Ni5 O12 83.0(2) . . ?
O5W Ni5 O12 95.4(2) . . ?
O5 Ni5 O12 92.4(2) . . ?
O201 Ni5 O12 172.1(2) . . ?
O5S Ni5 O12 88.9(2) . . ?
O22 Ni5 Ni21 80.00(14) . . ?
O5W Ni5 Ni21 106.20(14) . . ?
O5 Ni5 Ni21 42.71(14) . . ?
O201 Ni5 Ni21 42.49(14) . . ?
O5S Ni5 Ni21 135.62(14) . . ?
O12 Ni5 Ni21 130.36(15) . . ?
Ni5 O5W H5W1 104.3 . . ?
Ni5 O5W H5W2 109.6 . . ?
H5W1 O5W H5W2 131.1 . . ?
Ni21 O5 Ni22 96.6(2) . . ?
Ni21 O5 Ni5 93.3(2) . . ?
Ni22 O5 Ni5 134.9(3) . . ?
Ni21 O5 H5 120.6 . . ?
Ni22 O5 H5 117.7 . . ?
Ni5 O5 H5 93.8 . . ?
C5S O5S Ni5 122.3(5) . . ?
C5S O5S H5S 112.8 . . ?
Ni5 O5S H5S 113.7 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
H1W1 O1W H1W2 103.2 . . ?
H2W1 O2W H2W2 118.3 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 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
Ni11 O101 2.007(5) . ?
Ni11 N101 2.017(6) . ?
Ni11 O103 2.060(5) . ?
Ni11 O11 2.062(5) . ?
Ni11 O11S 2.134(5) . ?
Ni11 N103 2.165(6) . ?
Ni12 N102 2.010(6) . ?
Ni12 O102 2.040(5) . ?
Ni12 O103 2.045(5) . ?
Ni12 O11 2.081(5) . ?
Ni12 O12S 2.106(5) . ?
Ni12 N104 2.167(6) . ?
O101 C100 1.290(8) . ?
O102 C119 1.337(8) . ?
O103 C126 1.325(8) . ?
N101 C106 1.267(9) . ?
N101 C107 1.466(9) . ?
N102 C113 1.283(10) . ?
N102 C112 1.477(9) . ?
N103 C109 1.477(9) . ?
N103 C120 1.488(9) . ?
N103 C108 1.501(9) . ?
N104 C110 1.491(9) . ?
N104 C111 1.492(9) . ?
N104 C120 1.500(9) . ?
O11S C11S 1.423(9) . ?
O11S H11S 0.82(11) . ?
C11S H11A 0.9600 . ?
C11S H11B 0.9600 . ?
C11S H11C 0.9600 . ?
O12S C12S 1.435(8) . ?
O12S H12S 0.91(11) . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
O10 C10 1.271(9) . ?
O11 C10 1.291(8) . ?
O12 C10 1.283(9) . ?
O12 Ni5 2.097(5) . ?
C100 C101 1.420(10) . ?
C100 C105 1.420(10) . ?
C101 C102 1.360(11) . ?
C101 H101 0.9300 . ?
C102 C103 1.400(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.367(12) . ?
C103 H103 0.9300 . ?
C104 C105 1.404(11) . ?
C104 H104 0.9300 . ?
C105 C106 1.443(10) . ?
C106 H106 0.9300 . ?
C107 C108 1.501(11) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C108 H10C 0.9700 . ?
C108 H10D 0.9700 . ?
C109 C110 1.511(10) . ?
C109 H10E 0.9700 . ?
C109 H10F 0.9700 . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C111 C112 1.529(11) . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C112 H12H 0.9700 . ?
C112 H12I 0.9700 . ?
C113 C114 1.436(11) . ?
C113 H113 0.9300 . ?
C114 C115 1.430(11) . ?
C114 C119 1.430(10) . ?
C115 C116 1.376(12) . ?
C115 H115 0.9300 . ?
C116 C117 1.386(12) . ?
C116 H116 0.9300 . ?
C117 C118 1.383(11) . ?
C117 H117 0.9300 . ?
C118 C119 1.375(10) . ?
C118 H118 0.9300 . ?
C120 C121 1.482(10) . ?
C120 H120 0.9800 . ?
C121 C122 1.383(10) . ?
C121 C126 1.426(10) . ?
C122 C123 1.373(12) . ?
C122 H122 0.9300 . ?
C123 C124 1.375(11) . ?
C123 H123 0.9300 . ?
C124 C125 1.368(10) . ?
C124 H124 0.9300 . ?
C125 C126 1.384(10) . ?
C125 H125 0.9300 . ?
Ni21 N202 1.995(6) . ?
Ni21 O201 2.001(5) . ?
Ni21 O5 2.009(5) . ?
Ni21 O21 2.068(5) . ?
Ni21 O203 2.102(5) . ?
Ni21 N204 2.131(6) . ?
Ni21 Ni5 2.9572(13) . ?
Ni22 O202 2.019(5) . ?
Ni22 N201 2.041(6) . ?
Ni22 O5 2.045(5) . ?
Ni22 O203 2.047(5) . ?
Ni22 O22S 2.149(6) . ?
Ni22 N203 2.218(6) . ?
O201 C200 1.318(9) . ?
O201 Ni5 2.058(5) . ?
O202 C219 1.318(8) . ?
O203 C226 1.333(8) . ?
N201 C213 1.276(9) . ?
N201 C212 1.464(10) . ?
N202 C206 1.274(10) . ?
N202 C207 1.479(10) . ?
N203 C210 1.474(10) . ?
N203 C211 1.477(9) . ?
N203 C220 1.491(10) . ?
N204 C209 1.478(10) . ?
N204 C208 1.487(9) . ?
N204 C220 1.508(9) . ?
O21 C20 1.257(8) . ?
O22 C20 1.261(9) . ?
O22 Ni5 2.021(5) . ?
C20 C21 1.484(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O22S C22S 1.454(9) . ?
O22S H22S 0.75(11) . ?
C22S H22A 0.9600 . ?
C22S H22B 0.9600 . ?
C22S H22C 0.9600 . ?
C200 C201 1.402(10) . ?
C200 C205 1.421(10) . ?
C201 C202 1.384(11) . ?
C201 H201 0.9300 . ?
C202 C203 1.389(12) . ?
C202 H202 0.9300 . ?
C203 C204 1.357(12) . ?
C203 H203 0.9300 . ?
C204 C205 1.420(11) . ?
C204 H204 0.9300 . ?
C205 C206 1.444(11) . ?
C206 H206 0.9300 . ?
C207 C208 1.530(11) . ?
C207 H20A 0.9700 . ?
C207 H20B 0.9700 . ?
C208 H20C 0.9700 . ?
C208 H20D 0.9700 . ?
C209 C210 1.542(11) . ?
C209 H20E 0.9700 . ?
C209 H20F 0.9700 . ?
C210 H21D 0.9700 . ?
C210 H21E 0.9700 . ?
C211 C212 1.497(13) . ?
C211 H21F 0.9700 . ?
C211 H21G 0.9700 . ?
C212 H21H 0.9700 . ?
C212 H21I 0.9700 . ?
C213 C214 1.426(10) . ?
C213 H213 0.9300 . ?
C214 C215 1.412(10) . ?
C214 C219 1.426(9) . ?
C215 C216 1.388(11) . ?
C215 H215 0.9300 . ?
C216 C217 1.382(10) . ?
C216 H216 0.9300 . ?
C217 C218 1.372(10) . ?
C217 H217 0.9300 . ?
C218 C219 1.412(10) . ?
C218 H218 0.9300 . ?
C220 C221 1.467(11) . ?
C220 H220 0.9800 . ?
C221 C222 1.390(10) . ?
C221 C226 1.412(11) . ?
C222 C223 1.385(13) . ?
C222 H222 0.9300 . ?
C223 C224 1.380(13) . ?
C223 H223 0.9300 . ?
C224 C225 1.375(11) . ?
C224 H224 0.9300 . ?
C225 C226 1.392(11) . ?
C225 H225 0.9300 . ?
Ni5 O5W 2.033(5) . ?
Ni5 O5 2.057(5) . ?
Ni5 O5S 2.085(5) . ?
O5W H5W1 0.9736 . ?
O5W H5W2 0.9402 . ?
O5 H5 0.7794 . ?
O5S C5S 1.421(8) . ?
O5S H5S 0.9491 . ?
C5S H5S1 0.9600 . ?
C5S H5S2 0.9600 . ?
C5S H5S3 0.9600 . ?
O1W H1W1 0.9605 . ?
O1W H1W2 0.9041 . ?
O2W H2W1 0.7448 . ?
O2W H2W2 0.8419 . ?
O2W' H2W1 0.9405 . ?
O1S C1S 1.457(14) . ?
O1S H1S 0.8200 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
O2S C2S 1.36(2) . ?
O2S H2S 0.8200 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
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
O11S H11S O10 0.82(11) 1.79(11) 2.552(7) 154(11) .
O12S H12S O12 0.91(11) 1.69(11) 2.574(7) 163(10) .
O22S H22S O10 0.75(11) 1.96(11) 2.676(7) 158(12) .
O5W H5W1 O202 0.97 1.63 2.586(6) 167.5 .
O5W H5W2 O1W 0.94 1.82 2.751(7) 170.2 .
O5 H5 O1S 0.78 2.18 2.963(8) 178.5 .
O5S H5S O102 0.95 1.75 2.678(7) 165.3 .
O1W H1W2 O101 0.90 1.69 2.586(7) 168.8 .
O1W H1W1 O102 0.96 1.80 2.719(7) 160.1 .
O2W H2W2 O5W 0.84 2.53 3.221(12) 140.1 .
O1S H1S O12 0.82 2.10 2.876(9) 158.4 .
O2S H2S O3W 0.82 1.92 2.70(3) 158.4 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N101 Ni11 O101 C100 5.7(6) . . . . ?
O103 Ni11 O101 C100 -94.1(6) . . . . ?
O11 Ni11 O101 C100 -173.4(5) . . . . ?
O11S Ni11 O101 C100 97.1(6) . . . . ?
N102 Ni12 O102 C119 -16.6(6) . . . . ?
O103 Ni12 O102 C119 81.7(5) . . . . ?
O11 Ni12 O102 C119 161.0(5) . . . . ?
O12S Ni12 O102 C119 -111.7(5) . . . . ?
N102 Ni12 O103 C126 -33.3(5) . . . . ?
O102 Ni12 O103 C126 -123.2(5) . . . . ?
O11 Ni12 O103 C126 141.6(5) . . . . ?
O12S Ni12 O103 C126 134.7(8) . . . . ?
N104 Ni12 O103 C126 49.9(5) . . . . ?
N102 Ni12 O103 Ni11 -156.7(2) . . . . ?
O102 Ni12 O103 Ni11 113.36(19) . . . . ?
O11 Ni12 O103 Ni11 18.15(18) . . . . ?
O12S Ni12 O103 Ni11 11.3(9) . . . . ?
N104 Ni12 O103 Ni11 -73.6(2) . . . . ?
O101 Ni11 O103 C126 123.3(5) . . . . ?
N101 Ni11 O103 C126 33.2(5) . . . . ?
O11 Ni11 O103 C126 -143.0(5) . . . . ?
O11S Ni11 O103 C126 -124.5(9) . . . . ?
N103 Ni11 O103 C126 -51.1(5) . . . . ?
O101 Ni11 O103 Ni12 -111.9(2) . . . . ?
N101 Ni11 O103 Ni12 157.9(2) . . . . ?
O11 Ni11 O103 Ni12 -18.32(18) . . . . ?
N103 Ni11 O103 Ni12 73.6(2) . . . . ?
O101 Ni11 N101 C106 1.7(6) . . . . ?
O103 Ni11 N101 C106 95.5(6) . . . . ?
O11S Ni11 N101 C106 -89.1(6) . . . . ?
N103 Ni11 N101 C106 -176.6(6) . . . . ?
O101 Ni11 N101 C107 -179.8(5) . . . . ?
O103 Ni11 N101 C107 -86.0(5) . . . . ?
O11S Ni11 N101 C107 89.4(5) . . . . ?
N103 Ni11 N101 C107 1.9(5) . . . . ?
O102 Ni12 N102 C113 9.4(7) . . . . ?
O103 Ni12 N102 C113 -84.1(7) . . . . ?
O12S Ni12 N102 C113 98.8(7) . . . . ?
N104 Ni12 N102 C113 -173.2(7) . . . . ?
O102 Ni12 N102 C112 -175.7(5) . . . . ?
O103 Ni12 N102 C112 90.8(5) . . . . ?
O12S Ni12 N102 C112 -86.3(5) . . . . ?
N104 Ni12 N102 C112 1.7(5) . . . . ?
N101 Ni11 N103 C109 141.0(5) . . . . ?
O103 Ni11 N103 C109 -119.0(5) . . . . ?
O11 Ni11 N103 C109 -39.9(5) . . . . ?
O11S Ni11 N103 C109 49.4(5) . . . . ?
N101 Ni11 N103 C120 -99.9(5) . . . . ?
O103 Ni11 N103 C120 0.1(5) . . . . ?
O11 Ni11 N103 C120 79.1(5) . . . . ?
O11S Ni11 N103 C120 168.4(5) . . . . ?
N101 Ni11 N103 C108 22.0(4) . . . . ?
O103 Ni11 N103 C108 122.0(4) . . . . ?
O11 Ni11 N103 C108 -159.0(4) . . . . ?
O11S Ni11 N103 C108 -69.7(4) . . . . ?
N102 Ni12 N104 C110 -145.1(5) . . . . ?
O103 Ni12 N104 C110 116.5(4) . . . . ?
O11 Ni12 N104 C110 37.5(5) . . . . ?
O12S Ni12 N104 C110 -49.8(5) . . . . ?
N102 Ni12 N104 C111 -23.9(4) . . . . ?
O103 Ni12 N104 C111 -122.3(4) . . . . ?
O11 Ni12 N104 C111 158.7(4) . . . . ?
O12S Ni12 N104 C111 71.4(4) . . . . ?
N102 Ni12 N104 C120 97.7(5) . . . . ?
O103 Ni12 N104 C120 -0.7(4) . . . . ?
O11 Ni12 N104 C120 -79.7(4) . . . . ?
O12S Ni12 N104 C120 -167.0(4) . . . . ?
O101 Ni11 O11S C11S -43.3(5) . . . . ?
N101 Ni11 O11S C11S 46.3(5) . . . . ?
O103 Ni11 O11S C11S -155.7(8) . . . . ?
O11 Ni11 O11S C11S -137.5(5) . . . . ?
N103 Ni11 O11S C11S 130.8(5) . . . . ?
N102 Ni12 O12S C12S -36.4(5) . . . . ?
O102 Ni12 O12S C12S 52.9(5) . . . . ?
O103 Ni12 O12S C12S 155.4(7) . . . . ?
O11 Ni12 O12S C12S 148.7(5) . . . . ?
N104 Ni12 O12S C12S -119.5(5) . . . . ?
O101 Ni11 O11 C10 -68.6(6) . . . . ?
O103 Ni11 O11 C10 -161.7(6) . . . . ?
O11S Ni11 O11 C10 22.2(6) . . . . ?
N103 Ni11 O11 C10 109.8(6) . . . . ?
O101 Ni11 O11 Ni12 111.0(2) . . . . ?
O103 Ni11 O11 Ni12 17.94(18) . . . . ?
O11S Ni11 O11 Ni12 -158.2(2) . . . . ?
N103 Ni11 O11 Ni12 -70.6(2) . . . . ?
O102 Ni12 O11 C10 69.1(6) . . . . ?
O103 Ni12 O11 C10 161.5(6) . . . . ?
O12S Ni12 O11 C10 -20.1(6) . . . . ?
N104 Ni12 O11 C10 -108.7(6) . . . . ?
O102 Ni12 O11 Ni11 -110.5(2) . . . . ?
O103 Ni12 O11 Ni11 -18.08(18) . . . . ?
O12S Ni12 O11 Ni11 160.3(2) . . . . ?
N104 Ni12 O11 Ni11 71.7(2) . . . . ?
Ni5 O12 C10 O10 65.8(9) . . . . ?
Ni5 O12 C10 O11 -116.2(6) . . . . ?
Ni12 O11 C10 O10 171.9(5) . . . . ?
Ni11 O11 C10 O12 173.4(5) . . . . ?
Ni11 O101 C100 C101 171.9(5) . . . . ?
O101 C100 C101 C102 179.9(7) . . . . ?
C103 C104 C105 C106 176.4(8) . . . . ?
O101 C100 C105 C104 -177.7(7) . . . . ?
C101 C100 C105 C106 -177.1(6) . . . . ?
C107 N101 C106 C105 175.2(7) . . . . ?
C104 C105 C106 N101 -174.2(8) . . . . ?
C106 N101 C107 C108 152.4(7) . . . . ?
Ni11 N101 C107 C108 -26.2(7) . . . . ?
N101 C107 C108 N103 48.9(8) . . . . ?
C109 N103 C108 C107 -164.6(6) . . . . ?
C120 N103 C108 C107 79.4(8) . . . . ?
Ni11 N103 C108 C107 -43.6(7) . . . . ?
C120 N103 C109 C110 -28.4(7) . . . . ?
C108 N103 C109 C110 -150.0(6) . . . . ?
Ni11 N103 C109 C110 96.6(6) . . . . ?
C111 N104 C110 C109 149.0(6) . . . . ?
C120 N104 C110 C109 28.6(7) . . . . ?
Ni12 N104 C110 C109 -94.3(6) . . . . ?
N103 C109 C110 N104 -0.3(7) . . . . ?
C110 N104 C111 C112 166.3(6) . . . . ?
C120 N104 C111 C112 -79.1(7) . . . . ?
Ni12 N104 C111 C112 42.8(7) . . . . ?
C113 N102 C112 C111 -163.6(7) . . . . ?
Ni12 N102 C112 C111 20.9(7) . . . . ?
N104 C111 C112 N102 -43.9(8) . . . . ?
C112 N102 C113 C114 -176.6(7) . . . . ?
N102 C113 C114 C115 175.5(8) . . . . ?
C113 C114 C115 C116 -177.9(8) . . . . ?
Ni12 O102 C119 C118 -165.1(5) . . . . ?
Ni12 O102 C119 C114 16.2(9) . . . . ?
C117 C118 C119 O102 -177.8(7) . . . . ?
C115 C114 C119 O102 176.8(7) . . . . ?
C113 C114 C119 C118 177.7(7) . . . . ?
C109 N103 C120 C121 170.9(6) . . . . ?
C108 N103 C120 C121 -68.8(7) . . . . ?
Ni11 N103 C120 C121 46.4(7) . . . . ?
C109 N103 C120 N104 45.9(6) . . . . ?
C108 N103 C120 N104 166.2(5) . . . . ?
Ni11 N103 C120 N104 -78.6(5) . . . . ?
C110 N104 C120 C121 -169.8(6) . . . . ?
C111 N104 C120 C121 70.5(8) . . . . ?
Ni12 N104 C120 C121 -45.8(7) . . . . ?
C110 N104 C120 N103 -45.6(6) . . . . ?
C111 N104 C120 N103 -165.3(5) . . . . ?
Ni12 N104 C120 N103 78.4(5) . . . . ?
N103 C120 C121 C122 120.3(7) . . . . ?
N104 C120 C121 C122 -123.6(7) . . . . ?
N103 C120 C121 C126 -57.0(8) . . . . ?
N104 C120 C121 C126 59.0(9) . . . . ?
C120 C121 C122 C123 -174.8(8) . . . . ?
Ni12 O103 C126 C125 126.0(6) . . . . ?
Ni11 O103 C126 C125 -119.3(6) . . . . ?
Ni12 O103 C126 C121 -55.1(7) . . . . ?
Ni11 O103 C126 C121 59.6(7) . . . . ?
C124 C125 C126 O103 177.4(7) . . . . ?
C122 C121 C126 O103 -179.6(6) . . . . ?
C120 C121 C126 C125 176.7(6) . . . . ?
N202 Ni21 O201 C200 31.2(5) . . . . ?
O5 Ni21 O201 C200 -139.5(5) . . . . ?
O21 Ni21 O201 C200 125.6(5) . . . . ?
O203 Ni21 O201 C200 -59.4(5) . . . . ?
Ni5 Ni21 O201 C200 -158.9(6) . . . . ?
N202 Ni21 O201 Ni5 -170.0(2) . . . . ?
O5 Ni21 O201 Ni5 19.38(19) . . . . ?
O21 Ni21 O201 Ni5 -75.5(2) . . . . ?
O203 Ni21 O201 Ni5 99.44(19) . . . . ?
N201 Ni22 O202 C219 21.1(6) . . . . ?
O5 Ni22 O202 C219 -155.1(6) . . . . ?
O203 Ni22 O202 C219 123.6(6) . . . . ?
O22S Ni22 O202 C219 -73.4(6) . . . . ?
O202 Ni22 O203 C226 -122.8(5) . . . . ?
N201 Ni22 O203 C226 -33.4(5) . . . . ?
O5 Ni22 O203 C226 143.3(5) . . . . ?
O22S Ni22 O203 C226 141.7(7) . . . . ?
N203 Ni22 O203 C226 48.1(5) . . . . ?
O202 Ni22 O203 Ni21 114.95(19) . . . . ?
N201 Ni22 O203 Ni21 -155.6(2) . . . . ?
O5 Ni22 O203 Ni21 21.10(19) . . . . ?
O22S Ni22 O203 Ni21 19.5(8) . . . . ?
N203 Ni22 O203 Ni21 -74.2(2) . . . . ?
N202 Ni21 O203 C226 40.3(5) . . . . ?
O201 Ni21 O203 C226 130.1(5) . . . . ?
O5 Ni21 O203 C226 -146.0(5) . . . . ?
N204 Ni21 O203 C226 -44.3(5) . . . . ?
Ni5 Ni21 O203 C226 174.1(5) . . . . ?
N202 Ni21 O203 Ni22 164.8(2) . . . . ?
O201 Ni21 O203 Ni22 -105.4(2) . . . . ?
O5 Ni21 O203 Ni22 -21.53(19) . . . . ?
N204 Ni21 O203 Ni22 80.1(2) . . . . ?
Ni5 Ni21 O203 Ni22 -61.43(16) . . . . ?
O202 Ni22 N201 C213 -11.8(7) . . . . ?
O203 Ni22 N201 C213 -106.1(7) . . . . ?
O22S Ni22 N201 C213 75.3(7) . . . . ?
N203 Ni22 N201 C213 167.2(7) . . . . ?
O202 Ni22 N201 C212 174.8(6) . . . . ?
O203 Ni22 N201 C212 80.4(6) . . . . ?
O22S Ni22 N201 C212 -98.1(6) . . . . ?
N203 Ni22 N201 C212 -6.2(6) . . . . ?
O201 Ni21 N202 C206 -30.3(6) . . . . ?
O21 Ni21 N202 C206 -120.0(6) . . . . ?
O203 Ni21 N202 C206 63.7(6) . . . . ?
N204 Ni21 N202 C206 152.8(6) . . . . ?
Ni5 Ni21 N202 C206 -39.8(7) . . . . ?
O201 Ni21 N202 C207 171.6(5) . . . . ?
O21 Ni21 N202 C207 81.9(5) . . . . ?
O203 Ni21 N202 C207 -94.5(5) . . . . ?
N204 Ni21 N202 C207 -5.4(5) . . . . ?
Ni5 Ni21 N202 C207 162.1(4) . . . . ?
N201 Ni22 N203 C210 -140.1(5) . . . . ?
O5 Ni22 N203 C210 36.2(5) . . . . ?
O203 Ni22 N203 C210 117.0(5) . . . . ?
O22S Ni22 N203 C210 -46.0(5) . . . . ?
N201 Ni22 N203 C211 -19.3(5) . . . . ?
O5 Ni22 N203 C211 157.0(5) . . . . ?
O203 Ni22 N203 C211 -122.2(5) . . . . ?
O22S Ni22 N203 C211 74.8(5) . . . . ?
N201 Ni22 N203 C220 102.4(5) . . . . ?
O5 Ni22 N203 C220 -81.4(5) . . . . ?
O203 Ni22 N203 C220 -0.5(5) . . . . ?
O22S Ni22 N203 C220 -163.5(5) . . . . ?
N202 Ni21 N204 C209 145.6(5) . . . . ?
O5 Ni21 N204 C209 -43.6(5) . . . . ?
O21 Ni21 N204 C209 50.9(5) . . . . ?
O203 Ni21 N204 C209 -123.7(5) . . . . ?
Ni5 Ni21 N204 C209 -19.8(6) . . . . ?
N202 Ni21 N204 C208 26.8(5) . . . . ?
O5 Ni21 N204 C208 -162.4(4) . . . . ?
O21 Ni21 N204 C208 -67.9(5) . . . . ?
O203 Ni21 N204 C208 117.4(5) . . . . ?
Ni5 Ni21 N204 C208 -138.7(4) . . . . ?
N202 Ni21 N204 C220 -98.4(5) . . . . ?
O5 Ni21 N204 C220 72.4(5) . . . . ?
O21 Ni21 N204 C220 166.9(5) . . . . ?
O203 Ni21 N204 C220 -7.7(5) . . . . ?
Ni5 Ni21 N204 C220 96.2(5) . . . . ?
N202 Ni21 O21 C20 135.1(6) . . . . ?
O201 Ni21 O21 C20 45.4(6) . . . . ?
O5 Ni21 O21 C20 -39.2(6) . . . . ?
N204 Ni21 O21 C20 -140.4(6) . . . . ?
Ni5 Ni21 O21 C20 2.3(6) . . . . ?
Ni21 O21 C20 C21 179.9(6) . . . . ?
Ni5 O22 C20 C21 174.7(6) . . . . ?
O202 Ni22 O22S C22S 74.0(6) . . . . ?
N201 Ni22 O22S C22S -14.3(6) . . . . ?
O5 Ni22 O22S C22S 168.9(6) . . . . ?
O203 Ni22 O22S C22S 170.6(7) . . . . ?
N203 Ni22 O22S C22S -96.4(6) . . . . ?
Ni21 O201 C200 C201 160.8(5) . . . . ?
Ni21 O201 C200 C205 -21.2(8) . . . . ?
Ni5 O201 C200 C205 -169.9(5) . . . . ?
O201 C200 C201 C202 178.1(6) . . . . ?
C203 C204 C205 C206 -177.6(7) . . . . ?
O201 C200 C205 C204 -179.0(6) . . . . ?
C201 C200 C205 C206 177.5(6) . . . . ?
C207 N202 C206 C205 178.0(7) . . . . ?
C204 C205 C206 N202 178.8(7) . . . . ?
C206 N202 C207 C208 -176.5(6) . . . . ?
Ni21 N202 C207 C208 -17.5(7) . . . . ?
C209 N204 C208 C207 -164.7(6) . . . . ?
C220 N204 C208 C207 80.1(8) . . . . ?
Ni21 N204 C208 C207 -44.6(7) . . . . ?
N202 C207 C208 N204 43.3(8) . . . . ?
C208 N204 C209 C210 -155.8(6) . . . . ?
C220 N204 C209 C210 -32.6(7) . . . . ?
Ni21 N204 C209 C210 90.7(6) . . . . ?
C211 N203 C210 C209 146.2(7) . . . . ?
C220 N203 C210 C209 26.1(7) . . . . ?
Ni22 N203 C210 C209 -97.2(6) . . . . ?
N204 C209 C210 N203 4.2(8) . . . . ?
C210 N203 C211 C212 166.0(7) . . . . ?
C220 N203 C211 C212 -79.8(8) . . . . ?
Ni22 N203 C211 C212 42.4(7) . . . . ?
C213 N201 C212 C211 -143.0(7) . . . . ?
Ni22 N201 C212 C211 30.9(8) . . . . ?
N203 C211 C212 N201 -50.6(9) . . . . ?
C212 N201 C213 C214 176.2(7) . . . . ?
N201 C213 C214 C215 -171.9(7) . . . . ?
C213 C214 C215 C216 173.3(6) . . . . ?
Ni22 O202 C219 C218 158.1(5) . . . . ?
Ni22 O202 C219 C214 -21.6(9) . . . . ?
C217 C218 C219 O202 179.5(6) . . . . ?
C215 C214 C219 O202 -178.6(6) . . . . ?
C213 C214 C219 C218 -173.4(7) . . . . ?
C210 N203 C220 C221 -169.6(6) . . . . ?
C211 N203 C220 C221 71.4(9) . . . . ?
Ni22 N203 C220 C221 -45.0(8) . . . . ?
C210 N203 C220 N204 -46.2(7) . . . . ?
C211 N203 C220 N204 -165.2(6) . . . . ?
Ni22 N203 C220 N204 78.4(6) . . . . ?
C209 N204 C220 C221 175.3(6) . . . . ?
C208 N204 C220 C221 -64.5(9) . . . . ?
Ni21 N204 C220 C221 53.4(7) . . . . ?
C209 N204 C220 N203 49.2(7) . . . . ?
C208 N204 C220 N203 169.4(6) . . . . ?
Ni21 N204 C220 N203 -72.7(6) . . . . ?
N203 C220 C221 C222 -124.2(8) . . . . ?
N204 C220 C221 C222 119.4(7) . . . . ?
N203 C220 C221 C226 58.0(9) . . . . ?
N204 C220 C221 C226 -58.3(9) . . . . ?
C220 C221 C222 C223 -175.1(7) . . . . ?
Ni22 O203 C226 C225 129.6(6) . . . . ?
Ni21 O203 C226 C225 -120.2(6) . . . . ?
Ni22 O203 C226 C221 -53.7(7) . . . . ?
Ni21 O203 C226 C221 56.6(7) . . . . ?
C224 C225 C226 O203 -179.9(7) . . . . ?
C222 C221 C226 O203 179.2(6) . . . . ?
C220 C221 C226 C225 173.8(7) . . . . ?
C20 O22 Ni5 O5 47.2(6) . . . . ?
C20 O22 Ni5 O201 -34.9(6) . . . . ?
C20 O22 Ni5 O5S -131.3(6) . . . . ?
C20 O22 Ni5 O12 139.3(6) . . . . ?
C20 O22 Ni5 Ni21 6.2(6) . . . . ?
C200 O201 Ni5 O22 -131.9(6) . . . . ?
Ni21 O201 Ni5 O22 73.2(2) . . . . ?
C200 O201 Ni5 O5W 41.3(6) . . . . ?
Ni21 O201 Ni5 O5W -113.6(2) . . . . ?
C200 O201 Ni5 O5 135.9(6) . . . . ?
Ni21 O201 Ni5 O5 -19.02(19) . . . . ?
C200 O201 Ni5 O5S -45.0(6) . . . . ?
Ni21 O201 Ni5 O5S 160.1(2) . . . . ?
C200 O201 Ni5 Ni21 154.9(7) . . . . ?
C10 O12 Ni5 O22 -173.6(6) . . . . ?
C10 O12 Ni5 O5W 13.5(6) . . . . ?
C10 O12 Ni5 O5 -81.4(6) . . . . ?
C10 O12 Ni5 O5S 99.6(6) . . . . ?
C10 O12 Ni5 Ni21 -103.1(6) . . . . ?
N202 Ni21 Ni5 O22 -89.9(3) . . . . ?
O201 Ni21 Ni5 O22 -103.6(2) . . . . ?
O5 Ni21 Ni5 O22 104.8(3) . . . . ?
O21 Ni21 Ni5 O22 -3.3(2) . . . . ?
O203 Ni21 Ni5 O22 170.5(2) . . . . ?
N204 Ni21 Ni5 O22 70.1(3) . . . . ?
N202 Ni21 Ni5 O5W 86.4(3) . . . . ?
O201 Ni21 Ni5 O5W 72.6(2) . . . . ?
O5 Ni21 Ni5 O5W -79.0(3) . . . . ?
O21 Ni21 Ni5 O5W 172.9(2) . . . . ?
O203 Ni21 Ni5 O5W -13.3(2) . . . . ?
N204 Ni21 Ni5 O5W -113.6(3) . . . . ?
N202 Ni21 Ni5 O5 165.3(3) . . . . ?
O201 Ni21 Ni5 O5 151.6(3) . . . . ?
O21 Ni21 Ni5 O5 -108.1(3) . . . . ?
O203 Ni21 Ni5 O5 65.7(2) . . . . ?
N204 Ni21 Ni5 O5 -34.7(3) . . . . ?
N202 Ni21 Ni5 O201 13.7(3) . . . . ?
O5 Ni21 Ni5 O201 -151.6(3) . . . . ?
O21 Ni21 Ni5 O201 100.3(2) . . . . ?
O203 Ni21 Ni5 O201 -85.9(2) . . . . ?
N204 Ni21 Ni5 O201 173.7(3) . . . . ?
N202 Ni21 Ni5 O5S -15.2(3) . . . . ?
O201 Ni21 Ni5 O5S -28.9(3) . . . . ?
O5 Ni21 Ni5 O5S 179.5(3) . . . . ?
O21 Ni21 Ni5 O5S 71.4(3) . . . . ?
O203 Ni21 Ni5 O5S -114.8(3) . . . . ?
N204 Ni21 Ni5 O5S 144.8(3) . . . . ?
N202 Ni21 Ni5 O12 -161.6(3) . . . . ?
O201 Ni21 Ni5 O12 -175.4(3) . . . . ?
O5 Ni21 Ni5 O12 33.1(3) . . . . ?
O21 Ni21 Ni5 O12 -75.0(2) . . . . ?
O203 Ni21 Ni5 O12 98.7(2) . . . . ?
N204 Ni21 Ni5 O12 -1.6(3) . . . . ?
O201 Ni21 O5 Ni22 116.6(2) . . . . ?
O21 Ni21 O5 Ni22 -154.2(2) . . . . ?
O203 Ni21 O5 Ni22 21.66(19) . . . . ?
N204 Ni21 O5 Ni22 -65.6(2) . . . . ?
Ni5 Ni21 O5 Ni22 135.9(3) . . . . ?
O201 Ni21 O5 Ni5 -19.39(19) . . . . ?
O21 Ni21 O5 Ni5 69.9(2) . . . . ?
O203 Ni21 O5 Ni5 -114.3(2) . . . . ?
N204 Ni21 O5 Ni5 158.5(2) . . . . ?
O202 Ni22 O5 Ni21 -116.2(2) . . . . ?
O203 Ni22 O5 Ni21 -22.2(2) . . . . ?
O22S Ni22 O5 Ni21 157.3(2) . . . . ?
N203 Ni22 O5 Ni21 65.5(2) . . . . ?
O202 Ni22 O5 Ni5 -14.8(4) . . . . ?
O203 Ni22 O5 Ni5 79.1(4) . . . . ?
O22S Ni22 O5 Ni5 -101.4(4) . . . . ?
N203 Ni22 O5 Ni5 166.8(4) . . . . ?
O22 Ni5 O5 Ni21 -72.4(2) . . . . ?
O5W Ni5 O5 Ni21 109.0(2) . . . . ?
O201 Ni5 O5 Ni21 18.93(19) . . . . ?
O12 Ni5 O5 Ni21 -155.4(2) . . . . ?
O22 Ni5 O5 Ni22 -175.1(4) . . . . ?
O5W Ni5 O5 Ni22 6.3(4) . . . . ?
O201 Ni5 O5 Ni22 -83.8(4) . . . . ?
O12 Ni5 O5 Ni22 101.9(4) . . . . ?
Ni21 Ni5 O5 Ni22 -102.7(4) . . . . ?
O22 Ni5 O5S C5S 41.7(5) . . . . ?
O5W Ni5 O5S C5S -139.8(6) . . . . ?
O201 Ni5 O5S C5S -49.5(6) . . . . ?
O12 Ni5 O5S C5S 124.7(5) . . . . ?
Ni21 Ni5 O5S C5S -30.4(6) . . . . ?
