#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005179.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_7005179
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
'C31 H36 N4 Ni2 O8, C29 H34 N4 NI2 O7, 2.5(C2 H3 N), 3.25(H2 O)'
_chemical_formula_sum            'C65 H83.5 N10.5 Ni4 O18.25'
_chemical_formula_weight         1538.76
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.511(2)
_cell_angle_beta                 93.653(2)
_cell_angle_gamma                112.056(2)
_cell_formula_units_Z            2
_cell_length_a                   15.3067(18)
_cell_length_b                   16.4584(19)
_cell_length_c                   18.009(2)
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.54
_cell_volume                     3803.8(8)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.02720
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.688
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         13372
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+10.7461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                10750
_reflns_number_total             13372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617374h.txt
_cod_data_source_block           be11mf1n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_original_formula_sum        'C65 H83.50 N10.50 Ni4 O18.25'
_cod_database_code               7005179
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
Ni11 Ni 0.05334(4) 0.50100(4) 0.25027(3) 0.01911(14) Uani 1 1 d . . .
Ni12 Ni 0.08171(4) 0.35818(4) 0.09180(3) 0.01683(13) Uani 1 1 d . . .
O101 O 0.1790(2) 0.5683(2) 0.33241(17) 0.0263(7) Uani 1 1 d . . .
O102 O 0.21735(19) 0.36498(19) 0.11281(17) 0.0196(6) Uani 1 1 d . . .
O103 O 0.06179(19) 0.36967(19) 0.20725(16) 0.0190(6) Uani 1 1 d . . .
N101 N -0.0192(3) 0.4944(2) 0.3389(2) 0.0234(8) Uani 1 1 d . . .
N102 N 0.0273(2) 0.2129(2) 0.0375(2) 0.0198(7) Uani 1 1 d . . .
N103 N -0.0900(2) 0.4299(2) 0.1719(2) 0.0205(7) Uani 1 1 d . . .
N104 N -0.0665(2) 0.3293(2) 0.0549(2) 0.0192(7) Uani 1 1 d . . .
O11W O 0.0475(2) 0.6365(2) 0.27565(18) 0.0270(7) Uani 1 1 d . . .
H11W H -0.0061 0.6460 0.2725 0.040 Uiso 1 1 d R . .
H11X H 0.0849 0.6936 0.3217 0.040 Uiso 1 1 d R . .
O12W O 0.1013(2) 0.3784(2) -0.01526(16) 0.0213(6) Uani 1 1 d . . .
H12A H 0.1053 0.3277 -0.0618 0.032 Uiso 1 1 d R . .
H12B H 0.1387 0.4215 -0.0144 0.032 Uiso 1 1 d R . .
O11 O 0.1257(2) 0.5074(2) 0.15568(17) 0.0201(6) Uani 1 1 d . . .
O12 O 0.2251(2) 0.5594(2) 0.08217(18) 0.0253(6) Uani 1 1 d . . .
C10 C 0.1912(3) 0.5752(3) 0.1443(3) 0.0206(9) Uani 1 1 d . . .
C11 C 0.2268(3) 0.6771(3) 0.2077(3) 0.0277(10) Uani 1 1 d . . .
H11A H 0.2863 0.7184 0.1984 0.041 Uiso 1 1 calc R . .
H11B H 0.2402 0.6791 0.2625 0.041 Uiso 1 1 calc R . .
H11C H 0.1771 0.7003 0.2039 0.041 Uiso 1 1 calc R . .
C100 C 0.1942(3) 0.6064(3) 0.4129(3) 0.0271(10) Uani 1 1 d . . .
C101 C 0.2896(4) 0.6541(4) 0.4604(3) 0.0374(11) Uani 1 1 d . . .
H101 H 0.3410 0.6545 0.4334 0.045 Uiso 1 1 calc R . .
C102 C 0.3115(4) 0.7003(4) 0.5448(3) 0.0460(14) Uani 1 1 d . . .
H102 H 0.3770 0.7322 0.5749 0.055 Uiso 1 1 calc R . .
C103 C 0.2380(4) 0.7006(4) 0.5861(3) 0.0438(13) Uani 1 1 d . . .
H103 H 0.2529 0.7339 0.6442 0.053 Uiso 1 1 calc R . .
C104 C 0.1432(4) 0.6520(3) 0.5419(3) 0.0340(11) Uani 1 1 d . . .
H104 H 0.0929 0.6517 0.5702 0.041 Uiso 1 1 calc R . .
C105 C 0.1189(3) 0.6026(3) 0.4555(3) 0.0265(9) Uani 1 1 d . . .
C106 C 0.0168(3) 0.5464(3) 0.4160(3) 0.0264(9) Uani 1 1 d . . .
H106 H -0.0277 0.5482 0.4504 0.032 Uiso 1 1 calc R . .
C107 C -0.1239(3) 0.4395(3) 0.3081(3) 0.0264(9) Uani 1 1 d . . .
H10A H -0.1569 0.4662 0.3495 0.032 Uiso 1 1 calc R . .
H10B H -0.1427 0.3711 0.2980 0.032 Uiso 1 1 calc R . .
C108 C -0.1551(3) 0.4449(3) 0.2283(3) 0.0248(9) Uani 1 1 d . . .
H10C H -0.2222 0.3950 0.2005 0.030 Uiso 1 1 calc R . .
H10D H -0.1546 0.5089 0.2413 0.030 Uiso 1 1 calc R . .
C109 C -0.0960(3) 0.4706(3) 0.1107(3) 0.0237(9) Uani 1 1 d . . .
H10E H -0.0459 0.5380 0.1311 0.028 Uiso 1 1 calc R . .
H10F H -0.1606 0.4697 0.0994 0.028 Uiso 1 1 calc R . .
C110 C -0.0787(3) 0.4043(3) 0.0336(3) 0.0244(9) Uani 1 1 d . . .
H11D H -0.1348 0.3742 -0.0135 0.029 Uiso 1 1 calc R . .
H11E H -0.0198 0.4410 0.0192 0.029 Uiso 1 1 calc R . .
C111 C -0.1054(3) 0.2354(3) -0.0195(2) 0.0238(9) Uani 1 1 d . . .
H11F H -0.0814 0.2468 -0.0661 0.029 Uiso 1 1 calc R . .
H11G H -0.1771 0.2083 -0.0339 0.029 Uiso 1 1 calc R . .
C112 C -0.0757(3) 0.1631(3) -0.0059(3) 0.0235(9) Uani 1 1 d . . .
H11H H -0.1160 0.1351 0.0271 0.028 Uiso 1 1 calc R . .
H11J H -0.0855 0.1099 -0.0593 0.028 Uiso 1 1 calc R . .
C113 C 0.0689(3) 0.1624(3) 0.0469(3) 0.0233(9) Uani 1 1 d . . .
H113 H 0.0306 0.0945 0.0249 0.028 Uiso 1 1 calc R . .
C114 C 0.1683(3) 0.1974(3) 0.0875(2) 0.0217(9) Uani 1 1 d . . .
C115 C 0.1988(4) 0.1287(3) 0.0950(3) 0.0298(10) Uani 1 1 d . . .
H115 H 0.1525 0.0632 0.0750 0.036 Uiso 1 1 calc R . .
C116 C 0.2927(4) 0.1532(4) 0.1299(3) 0.0332(11) Uani 1 1 d . . .
H116 H 0.3110 0.1059 0.1347 0.040 Uiso 1 1 calc R . .
C117 C 0.3599(3) 0.2484(4) 0.1577(3) 0.0323(10) Uani 1 1 d . . .
H117 H 0.4252 0.2662 0.1819 0.039 Uiso 1 1 calc R . .
C118 C 0.3346(3) 0.3183(3) 0.1513(3) 0.0273(10) Uani 1 1 d . . .
H118 H 0.3829 0.3827 0.1700 0.033 Uiso 1 1 calc R . .
C119 C 0.2378(3) 0.2957(3) 0.1173(2) 0.0209(9) Uani 1 1 d . . .
C120 C -0.1228(3) 0.3257(3) 0.1185(2) 0.0190(8) Uani 1 1 d . . .
H120 H -0.1933 0.2971 0.0921 0.023 Uiso 1 1 calc R . .
C121 C -0.1088(3) 0.2696(3) 0.1641(2) 0.0203(8) Uani 1 1 d . . .
C122 C -0.1891(3) 0.1942(3) 0.1664(3) 0.0238(9) Uani 1 1 d . . .
H122 H -0.2516 0.1762 0.1362 0.029 Uiso 1 1 calc R . .
C123 C -0.1786(3) 0.1456(3) 0.2122(3) 0.0276(10) Uani 1 1 d . . .
H123 H -0.2334 0.0941 0.2133 0.033 Uiso 1 1 calc R . .
C124 C -0.0876(3) 0.1727(3) 0.2565(3) 0.0289(10) Uani 1 1 d . . .
H124 H -0.0801 0.1403 0.2888 0.035 Uiso 1 1 calc R . .
C125 C -0.0070(3) 0.2468(3) 0.2542(3) 0.0247(9) Uani 1 1 d . . .
H125 H 0.0551 0.2636 0.2844 0.030 Uiso 1 1 calc R . .
C126 C -0.0152(3) 0.2974(3) 0.2085(2) 0.0192(8) Uani 1 1 d . . .
Ni21 Ni 0.72709(4) 0.72227(4) 0.13843(3) 0.01847(14) Uani 1 1 d . . .
Ni22 Ni 0.65379(4) 0.68943(4) 0.28816(3) 0.01991(14) Uani 1 1 d . . .
O201 O 0.86695(19) 0.7416(2) 0.14998(16) 0.0202(6) Uani 1 1 d . . .
O202 O 0.7559(2) 0.6734(2) 0.34768(17) 0.0238(6) Uani 1 1 d . . .
O203 O 0.74967(19) 0.7988(2) 0.26289(16) 0.0199(6) Uani 1 1 d . . .
N201 N 0.7639(2) 0.8367(2) 0.1100(2) 0.0216(7) Uani 1 1 d . . .
N202 N 0.6395(2) 0.7776(2) 0.3927(2) 0.0222(7) Uani 1 1 d . . .
N203 N 0.5866(2) 0.7186(3) 0.1188(2) 0.0222(7) Uani 1 1 d . . .
N204 N 0.5350(2) 0.7042(3) 0.2331(2) 0.0225(7) Uani 1 1 d . . .
O21W O 0.6894(2) 0.6169(2) 0.01578(19) 0.0238(7) Uani 1 1 d . . .
O21 O 0.6734(2) 0.60875(19) 0.17652(16) 0.0210(6) Uani 1 1 d . . .
O20 O 0.6857(2) 0.4897(2) 0.07509(17) 0.0277(7) Uani 1 1 d . . .
C20 C 0.6642(3) 0.5217(3) 0.1417(2) 0.0220(9) Uani 1 1 d . . .
C21 C 0.6229(3) 0.4559(3) 0.1830(3) 0.0308(10) Uani 1 1 d . . .
H21A H 0.6251 0.3938 0.1527 0.046 Uiso 1 1 calc R . .
H21B H 0.5556 0.4451 0.1836 0.046 Uiso 1 1 calc R . .
H21C H 0.6612 0.4857 0.2394 0.046 Uiso 1 1 calc R . .
O22 O 0.5372(2) 0.5718(2) 0.30181(18) 0.0272(7) Uani 1 1 d . . .
O23 O 0.4275(3) 0.5057(3) 0.3612(2) 0.0455(9) Uani 1 1 d . . .
H23 H 0.3798 0.5040 0.3211 0.050 Uiso 1 1 d . . .
C22 C 0.5166(4) 0.5408(4) 0.3536(3) 0.0355(11) Uani 1 1 d . . .
C23 C 0.5870(4) 0.5376(5) 0.4132(4) 0.0560(16) Uani 1 1 d . . .
H23A H 0.5634 0.4719 0.4100 0.084 Uiso 1 1 calc R . .
H23B H 0.5929 0.5827 0.4690 0.084 Uiso 1 1 calc R . .
H23C H 0.6504 0.5559 0.3995 0.084 Uiso 1 1 calc R . .
C200 C 0.9424(3) 0.8258(3) 0.1737(2) 0.0218(9) Uani 1 1 d . . .
C201 C 1.0349(3) 0.8377(3) 0.2074(2) 0.0238(9) Uani 1 1 d . . .
H201 H 1.0408 0.7848 0.2134 0.029 Uiso 1 1 calc R . .
C202 C 1.1168(3) 0.9236(3) 0.2317(3) 0.0296(10) Uani 1 1 d . . .
H202 H 1.1773 0.9291 0.2550 0.035 Uiso 1 1 calc R . .
C203 C 1.1119(3) 1.0025(3) 0.2226(3) 0.0302(10) Uani 1 1 d . . .
H203 H 1.1683 1.0614 0.2388 0.036 Uiso 1 1 calc R . .
C204 C 1.0222(3) 0.9926(3) 0.1891(3) 0.0277(10) Uani 1 1 d . . .
H204 H 1.0181 1.0458 0.1825 0.033 Uiso 1 1 calc R . .
C205 C 0.9376(3) 0.9069(3) 0.1647(2) 0.0225(9) Uani 1 1 d . . .
C206 C 0.8484(3) 0.9049(3) 0.1295(2) 0.0245(9) Uani 1 1 d . . .
H206 H 0.8536 0.9595 0.1202 0.029 Uiso 1 1 calc R . .
C207 C 0.6810(3) 0.8489(3) 0.0778(3) 0.0266(9) Uani 1 1 d . . .
H20A H 0.6907 0.8614 0.0285 0.032 Uiso 1 1 calc R . .
H20B H 0.6754 0.9048 0.1197 0.032 Uiso 1 1 calc R . .
C208 C 0.5887(3) 0.7567(3) 0.0557(3) 0.0278(10) Uani 1 1 d . . .
H20C H 0.5316 0.7705 0.0502 0.033 Uiso 1 1 calc R . .
H20D H 0.5846 0.7070 0.0021 0.033 Uiso 1 1 calc R . .
C209 C 0.5050(3) 0.6187(3) 0.0879(3) 0.0264(9) Uani 1 1 d . . .
H20E H 0.5290 0.5687 0.0648 0.032 Uiso 1 1 calc R . .
H20F H 0.4537 0.6089 0.0448 0.032 Uiso 1 1 calc R . .
C210 C 0.4661(3) 0.6135(3) 0.1628(3) 0.0265(9) Uani 1 1 d . . .
H21D H 0.3998 0.6099 0.1573 0.032 Uiso 1 1 calc R . .
H21E H 0.4645 0.5562 0.1700 0.032 Uiso 1 1 calc R . .
C211 C 0.4876(3) 0.7336(3) 0.3015(3) 0.0272(10) Uani 1 1 d . . .
H21F H 0.4444 0.6753 0.3077 0.033 Uiso 1 1 calc R . .
H21G H 0.4469 0.7629 0.2874 0.033 Uiso 1 1 calc R . .
C212 C 0.5607(3) 0.8060(3) 0.3835(3) 0.0269(9) Uani 1 1 d . . .
H21H H 0.5875 0.8716 0.3851 0.032 Uiso 1 1 calc R . .
H21I H 0.5280 0.8072 0.4293 0.032 Uiso 1 1 calc R . .
C213 C 0.6962(3) 0.8150(3) 0.4637(3) 0.0256(9) Uani 1 1 d . . .
H213 H 0.6831 0.8587 0.5081 0.031 Uiso 1 1 calc R . .
C214 C 0.7783(3) 0.7965(3) 0.4821(3) 0.0238(9) Uani 1 1 d . . .
C215 C 0.8369(3) 0.8522(3) 0.5630(3) 0.0306(10) Uani 1 1 d . . .
H215 H 0.8208 0.8991 0.6010 0.037 Uiso 1 1 calc R . .
C216 C 0.9164(4) 0.8407(4) 0.5885(3) 0.0350(11) Uani 1 1 d . . .
H216 H 0.9559 0.8809 0.6425 0.042 Uiso 1 1 calc R . .
C217 C 0.9382(4) 0.7690(3) 0.5339(3) 0.0321(10) Uani 1 1 d . . .
H217 H 0.9917 0.7589 0.5511 0.039 Uiso 1 1 calc R . .
C218 C 0.8816(3) 0.7128(3) 0.4545(3) 0.0274(10) Uani 1 1 d . . .
H218 H 0.8967 0.6637 0.4186 0.033 Uiso 1 1 calc R . .
C219 C 0.8024(3) 0.7256(3) 0.4248(2) 0.0229(9) Uani 1 1 d . . .
C220 C 0.5635(3) 0.7736(3) 0.1943(3) 0.0230(9) Uani 1 1 d . . .
H220 H 0.5053 0.7827 0.1781 0.028 Uiso 1 1 calc R . .
C221 C 0.6426(3) 0.8710(3) 0.2519(2) 0.0222(9) Uani 1 1 d . . .
C222 C 0.6236(3) 0.9517(3) 0.2774(3) 0.0282(10) Uani 1 1 d . . .
H222 H 0.5637 0.9464 0.2531 0.034 Uiso 1 1 calc R . .
C223 C 0.6900(3) 1.0396(3) 0.3373(3) 0.0297(10) Uani 1 1 d . . .
H223 H 0.6759 1.0943 0.3547 0.036 Uiso 1 1 calc R . .
C224 C 0.7776(3) 1.0467(3) 0.3718(3) 0.0310(10) Uani 1 1 d . . .
H224 H 0.8236 1.1066 0.4136 0.037 Uiso 1 1 calc R . .
C225 C 0.7992(3) 0.9670(3) 0.3460(3) 0.0253(9) Uani 1 1 d . . .
H225 H 0.8602 0.9734 0.3691 0.030 Uiso 1 1 calc R . .
C226 C 0.7311(3) 0.8774(3) 0.2859(2) 0.0202(8) Uani 1 1 d . . .
H21W H 0.690(4) 0.568(4) 0.020(3) 0.033(15) Uiso 1 1 d . . .
H21X H 0.724(5) 0.623(5) -0.013(4) 0.06(2) Uiso 1 1 d . . .
O1W O 0.3083(2) 0.5144(2) 0.26554(19) 0.0319(7) Uani 1 1 d . . .
H1WA H 0.2641 0.5367 0.2893 0.048 Uiso 1 1 d R . .
H1WB H 0.2725 0.4655 0.2095 0.048 Uiso 1 1 d R . .
O2W O 0.8902(2) 0.6663(2) 0.25781(18) 0.0274(7) Uani 1 1 d . . .
H2WA H 0.8808 0.6842 0.2214 0.041 Uiso 1 1 d R . .
H2WB H 0.8420 0.6617 0.2839 0.041 Uiso 1 1 d R . .
O3W O 0.3347(3) 0.6986(3) 0.0281(3) 0.0590(12) Uani 1 1 d . . .
H3WA H 0.2990 0.6625 0.0575 0.089 Uiso 1 1 d R . .
H3WB H 0.3221 0.6423 -0.0219 0.089 Uiso 1 1 d R . .
N1S N 1.1265(4) 0.8367(4) 0.4055(3) 0.0506(12) Uani 1 1 d . . .
C10S C 1.0691(4) 0.8652(4) 0.4046(3) 0.0365(11) Uani 1 1 d . . .
C11S C 0.9955(4) 0.8999(3) 0.4023(3) 0.0372(11) Uani 1 1 d . . .
H11I H 1.0228 0.9608 0.3965 0.056 Uiso 1 1 calc R . .
H11K H 0.9731 0.9106 0.4534 0.056 Uiso 1 1 calc R . .
H11L H 0.9407 0.8518 0.3556 0.056 Uiso 1 1 calc R . .
N2S N 0.3976(8) 0.2650(8) 0.3740(7) 0.056(3) Uiso 0.50 1 d P . .
C20S C 0.3422(6) 0.2830(6) 0.3610(5) 0.031(18) Uiso 0.50 1 d P . .
C21S C 0.2679(7) 0.3082(7) 0.3472(6) 0.035(2) Uiso 0.50 1 d P . .
H21J H 0.2125 0.2744 0.3658 0.052 Uiso 0.50 1 calc PR . .
H21K H 0.2481 0.2898 0.2884 0.052 Uiso 0.50 1 calc PR . .
H21L H 0.2905 0.3782 0.3776 0.052 Uiso 0.50 1 calc PR . .
N3S N 0.3730(14) -0.0753(14) 0.3202(12) 0.046(5) Uiso 0.25 1 d PD A 1
C30S C 0.3696(14) -0.0782(14) 0.3880(13) 0.025(4) Uiso 0.25 1 d PD A 1
C31S C 0.3608(12) -0.0999(14) 0.4508(9) 0.031(4) Uiso 0.25 1 d PD A 1
H31A H 0.3273 -0.1702 0.4313 0.025 Uiso 0.25 1 calc PR A 1
H31B H 0.3233 -0.0698 0.4832 0.025 Uiso 0.25 1 calc PR A 1
H31C H 0.4253 -0.0758 0.4850 0.025 Uiso 0.25 1 calc PR A 1
N4S N 0.5648(19) 0.1744(19) 0.1244(16) 0.075(7) Uiso 0.25 1 d P B 2
C40S C 0.5626(15) 0.1552(15) 0.0583(13) 0.068(5) Uiso 0.25 1 d P B 2
C41S C 0.601(2) 0.127(2) -0.0203(19) 0.075(8) Uiso 0.25 1 d P B 2
H41A H 0.6593 0.1827 -0.0160 0.112 Uiso 0.25 1 calc PR B 2
H41B H 0.5514 0.1070 -0.0683 0.112 Uiso 0.25 1 calc PR B 2
H41C H 0.6182 0.0733 -0.0263 0.112 Uiso 0.25 1 calc PR B 2
N5S N 0.395(2) -0.041(3) 0.370(2) 0.04(8) Uiso 0.25 1 d PD C 3
C50S C 0.3830(13) -0.0631(13) 0.4219(14) 0.022(4) Uiso 0.25 1 d PD C 3
C51S C 0.3520(12) -0.1270(13) 0.4563(10) 0.022(4) Uiso 0.25 1 d PD C 3
H51A H 0.2851 -0.1401 0.4609 0.033 Uiso 0.25 1 calc PR C 3
H51B H 0.3939 -0.0995 0.5110 0.033 Uiso 0.25 1 calc PR C 3
H51C H 0.3548 -0.1874 0.4216 0.033 Uiso 0.25 1 calc PR C 3
N6S N 0.4693(17) 0.1025(18) 0.2662(15) 0.069(6) Uiso 0.25 1 d PD D 4
C60S C 0.5157(18) 0.1348(18) 0.2392(15) 0.052(6) Uiso 0.25 1 d PD D 4
C61S C 0.575(2) 0.203(2) 0.215(2) 0.086(9) Uiso 0.25 1 d PD D 4
H61A H 0.5718 0.2643 0.2445 0.128 Uiso 0.25 1 calc PR D 4
H61B H 0.5534 0.1805 0.1560 0.128 Uiso 0.25 1 calc PR D 4
H61C H 0.6418 0.2110 0.2281 0.128 Uiso 0.25 1 calc PR D 4
O4W O 0.4058(19) 0.011(2) 0.4035(17) 0.06(7) Uiso 0.25 1 d P E 4
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 90.49(13) . . ?
O101 Ni11 O103 92.96(12) . . ?
N101 Ni11 O103 102.11(12) . . ?
O101 Ni11 O11 90.97(11) . . ?
N101 Ni11 O11 178.43(13) . . ?
O103 Ni11 O11 78.38(11) . . ?
O101 Ni11 O11W 90.58(12) . . ?
N101 Ni11 O11W 86.47(13) . . ?
O103 Ni11 O11W 170.68(11) . . ?
O11 Ni11 O11W 92.95(11) . . ?
O101 Ni11 N103 174.02(12) . . ?
N101 Ni11 N103 83.59(14) . . ?
O103 Ni11 N103 89.13(12) . . ?
O11 Ni11 N103 94.94(12) . . ?
O11W Ni11 N103 88.21(12) . . ?
N102 Ni12 O102 89.27(12) . . ?
N102 Ni12 O103 96.39(12) . . ?
O102 Ni12 O103 94.60(11) . . ?
N102 Ni12 O12W 95.99(12) . . ?
O102 Ni12 O12W 90.82(11) . . ?
O103 Ni12 O12W 166.54(11) . . ?
N102 Ni12 O11 173.42(12) . . ?
O102 Ni12 O11 95.25(11) . . ?
O103 Ni12 O11 78.51(11) . . ?
O12W Ni12 O11 88.74(11) . . ?
N102 Ni12 N104 82.49(13) . . ?
O102 Ni12 N104 171.08(12) . . ?
O103 Ni12 N104 89.72(12) . . ?
O12W Ni12 N104 86.67(12) . . ?
O11 Ni12 N104 93.25(12) . . ?
C100 O101 Ni11 128.0(3) . . ?
C119 O102 Ni12 125.6(2) . . ?
C126 O103 Ni11 114.1(2) . . ?
C126 O103 Ni12 115.6(2) . . ?
Ni11 O103 Ni12 98.67(11) . . ?
C106 N101 C107 119.7(4) . . ?
C106 N101 Ni11 125.3(3) . . ?
C107 N101 Ni11 113.8(3) . . ?
C113 N102 C112 118.4(3) . . ?
C113 N102 Ni12 126.0(3) . . ?
C112 N102 Ni12 114.9(3) . . ?
C120 N103 C108 111.2(3) . . ?
C120 N103 C109 102.3(3) . . ?
C108 N103 C109 111.5(3) . . ?
C120 N103 Ni11 115.0(2) . . ?
C108 N103 Ni11 105.3(2) . . ?
C109 N103 Ni11 111.7(3) . . ?
C120 N104 C110 102.8(3) . . ?
C120 N104 C111 112.7(3) . . ?
C110 N104 C111 109.9(3) . . ?
C120 N104 Ni12 114.8(2) . . ?
C110 N104 Ni12 113.7(3) . . ?
C111 N104 Ni12 103.2(2) . . ?
Ni11 O11W H11W 126.2 . . ?
Ni11 O11W H11X 124.6 . . ?
H11W O11W H11X 96.7 . . ?
Ni12 O12W H12A 119.0 . . ?
Ni12 O12W H12B 121.9 . . ?
H12A O12W H12B 102.8 . . ?
C10 O11 Ni12 127.0(3) . . ?
C10 O11 Ni11 134.9(3) . . ?
Ni12 O11 Ni11 96.77(11) . . ?
O12 C10 O11 122.5(4) . . ?
O12 C10 C11 119.1(4) . . ?
O11 C10 C11 118.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O101 C100 C101 119.1(4) . . ?
O101 C100 C105 123.7(4) . . ?
C101 C100 C105 117.2(4) . . ?
C102 C101 C100 122.4(5) . . ?
C102 C101 H101 118.8 . . ?
C100 C101 H101 118.8 . . ?
C101 C102 C103 120.2(5) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C104 C103 C102 119.2(5) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C103 C104 C105 121.6(5) . . ?
C103 C104 H104 119.2 . . ?
C105 C104 H104 119.2 . . ?
C104 C105 C100 119.2(4) . . ?
C104 C105 C106 116.8(4) . . ?
C100 C105 C106 123.8(4) . . ?
N101 C106 C105 125.9(4) . . ?
N101 C106 H106 117.0 . . ?
C105 C106 H106 117.0 . . ?
N101 C107 C108 109.7(3) . . ?
N101 C107 H10A 109.7 . . ?
C108 C107 H10A 109.7 . . ?
N101 C107 H10B 109.7 . . ?
C108 C107 H10B 109.7 . . ?
H10A C107 H10B 108.2 . . ?
N103 C108 C107 111.9(3) . . ?
N103 C108 H10C 109.2 . . ?
C107 C108 H10C 109.2 . . ?
N103 C108 H10D 109.2 . . ?
C107 C108 H10D 109.2 . . ?
H10C C108 H10D 107.9 . . ?
N103 C109 C110 104.7(3) . . ?
N103 C109 H10E 110.8 . . ?
C110 C109 H10E 110.8 . . ?
N103 C109 H10F 110.8 . . ?
C110 C109 H10F 110.8 . . ?
H10E C109 H10F 108.9 . . ?
N104 C110 C109 105.2(3) . . ?
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 111.9(3) . . ?
N104 C111 H11F 109.2 . . ?
C112 C111 H11F 109.2 . . ?
N104 C111 H11G 109.2 . . ?
C112 C111 H11G 109.2 . . ?
H11F C111 H11G 107.9 . . ?
N102 C112 C111 108.8(3) . . ?
N102 C112 H11H 109.9 . . ?
C111 C112 H11H 109.9 . . ?
N102 C112 H11J 109.9 . . ?
C111 C112 H11J 109.9 . . ?
H11H C112 H11J 108.3 . . ?
N102 C113 C114 126.7(4) . . ?
N102 C113 H113 116.6 . . ?
C114 C113 H113 116.6 . . ?
C115 C114 C119 118.8(4) . . ?
C115 C114 C113 117.4(4) . . ?
C119 C114 C113 123.7(4) . . ?
C116 C115 C114 122.5(4) . . ?
C116 C115 H115 118.7 . . ?
C114 C115 H115 118.7 . . ?
C115 C116 C117 118.4(4) . . ?
C115 C116 H116 120.8 . . ?
C117 C116 H116 120.8 . . ?
C116 C117 C118 121.6(4) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 H117 119.2 . . ?
C117 C118 C119 121.4(4) . . ?
C117 C118 H118 119.3 . . ?
C119 C118 H118 119.3 . . ?
O102 C119 C118 118.9(4) . . ?
O102 C119 C114 123.7(4) . . ?
C118 C119 C114 117.3(4) . . ?
N104 C120 N103 101.8(3) . . ?
N104 C120 C121 115.3(3) . . ?
N103 C120 C121 113.3(3) . . ?
N104 C120 H120 108.7 . . ?
N103 C120 H120 108.7 . . ?
C121 C120 H120 108.7 . . ?
C122 C121 C126 120.5(4) . . ?
C122 C121 C120 119.7(4) . . ?
C126 C121 C120 119.6(4) . . ?
C123 C122 C121 120.7(4) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C124 C123 C122 119.3(4) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C123 C124 C125 120.7(4) . . ?
C123 C124 H124 119.6 . . ?
C125 C124 H124 119.6 . . ?
C124 C125 C126 121.4(4) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
O103 C126 C125 121.6(4) . . ?
O103 C126 C121 121.0(4) . . ?
C125 C126 C121 117.3(4) . . ?
N201 Ni21 O201 88.64(13) . . ?
N201 Ni21 O203 96.50(12) . . ?
O201 Ni21 O203 91.58(11) . . ?
N201 Ni21 O21W 95.71(14) . . ?
O201 Ni21 O21W 91.12(12) . . ?
O203 Ni21 O21W 167.55(13) . . ?
N201 Ni21 O21 171.52(12) . . ?
O201 Ni21 O21 98.44(11) . . ?
O203 Ni21 O21 78.75(11) . . ?
O21W Ni21 O21 88.84(12) . . ?
N201 Ni21 N203 82.48(14) . . ?
O201 Ni21 N203 171.03(13) . . ?
O203 Ni21 N203 90.76(12) . . ?
O21W Ni21 N203 88.44(13) . . ?
O21 Ni21 N203 90.51(12) . . ?
O202 Ni22 N202 92.01(13) . . ?
O202 Ni22 O203 95.39(12) . . ?
N202 Ni22 O203 95.55(13) . . ?
O202 Ni22 O21 90.28(11) . . ?
N202 Ni22 O21 174.60(13) . . ?
O203 Ni22 O21 79.36(11) . . ?
O202 Ni22 N204 174.00(12) . . ?
N202 Ni22 N204 83.88(14) . . ?
O203 Ni22 N204 89.37(12) . . ?
O21 Ni22 N204 94.20(12) . . ?
O202 Ni22 O22 92.28(12) . . ?
N202 Ni22 O22 86.31(13) . . ?
O203 Ni22 O22 172.03(11) . . ?
O21 Ni22 O22 98.50(11) . . ?
N204 Ni22 O22 83.12(13) . . ?
C200 O201 Ni21 124.7(3) . . ?
C219 O202 Ni22 126.5(3) . . ?
C226 O203 Ni21 115.7(2) . . ?
C226 O203 Ni22 113.0(2) . . ?
Ni21 O203 Ni22 98.63(11) . . ?
C206 N201 C207 118.5(4) . . ?
C206 N201 Ni21 126.0(3) . . ?
C207 N201 Ni21 114.5(3) . . ?
C213 N202 C212 119.2(4) . . ?
C213 N202 Ni22 125.8(3) . . ?
C212 N202 Ni22 114.9(3) . . ?
C220 N203 C208 113.6(3) . . ?
C220 N203 C209 102.9(3) . . ?
C208 N203 C209 110.2(3) . . ?
C220 N203 Ni21 113.8(2) . . ?
C208 N203 Ni21 102.8(3) . . ?
C209 N203 Ni21 113.8(3) . . ?
C210 N204 C211 111.4(3) . . ?
C210 N204 C220 101.6(3) . . ?
C211 N204 C220 112.5(3) . . ?
C210 N204 Ni22 112.9(3) . . ?
C211 N204 Ni22 104.0(3) . . ?
C220 N204 Ni22 114.6(2) . . ?
Ni21 O21W H21W 104(4) . . ?
Ni21 O21W H21X 121(5) . . ?
H21W O21W H21X 100(6) . . ?
C20 O21 Ni22 133.9(3) . . ?
C20 O21 Ni21 129.4(3) . . ?
Ni22 O21 Ni21 96.60(11) . . ?
O20 C20 O21 122.8(4) . . ?
O20 C20 C21 119.3(4) . . ?
O21 C20 C21 117.8(4) . . ?
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 . . ?
C22 O22 Ni22 139.2(3) . . ?
C22 O23 H23 114.6 . . ?
O22 C22 O23 121.4(5) . . ?
O22 C22 C23 125.5(5) . . ?
O23 C22 C23 113.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O201 C200 C201 119.5(4) . . ?
O201 C200 C205 123.6(4) . . ?
C201 C200 C205 116.9(4) . . ?
C202 C201 C200 122.0(4) . . ?
C202 C201 H201 119.0 . . ?
C200 C201 H201 119.0 . . ?
C201 C202 C203 121.0(4) . . ?
C201 C202 H202 119.5 . . ?
C203 C202 H202 119.5 . . ?
C204 C203 C202 118.2(4) . . ?
C204 C203 H203 120.9 . . ?
C202 C203 H203 120.9 . . ?
C203 C204 C205 122.3(4) . . ?
C203 C204 H204 118.8 . . ?
C205 C204 H204 118.8 . . ?
C204 C205 C200 119.7(4) . . ?
C204 C205 C206 117.2(4) . . ?
C200 C205 C206 123.1(4) . . ?
N201 C206 C205 126.0(4) . . ?
N201 C206 H206 117.0 . . ?
C205 C206 H206 117.0 . . ?
N201 C207 C208 108.8(3) . . ?
N201 C207 H20A 109.9 . . ?
C208 C207 H20A 109.9 . . ?
N201 C207 H20B 109.9 . . ?
C208 C207 H20B 109.9 . . ?
H20A C207 H20B 108.3 . . ?
N203 C208 C207 111.7(3) . . ?
N203 C208 H20C 109.3 . . ?
C207 C208 H20C 109.3 . . ?
N203 C208 H20D 109.3 . . ?
C207 C208 H20D 109.3 . . ?
H20C C208 H20D 107.9 . . ?
N203 C209 C210 105.3(3) . . ?
N203 C209 H20E 110.7 . . ?
C210 C209 H20E 110.7 . . ?
N203 C209 H20F 110.7 . . ?
C210 C209 H20F 110.7 . . ?
H20E C209 H20F 108.8 . . ?
N204 C210 C209 104.8(3) . . ?
N204 C210 H21D 110.8 . . ?
C209 C210 H21D 110.8 . . ?
N204 C210 H21E 110.8 . . ?
C209 C210 H21E 110.8 . . ?
H21D C210 H21E 108.9 . . ?
N204 C211 C212 112.8(3) . . ?
N204 C211 H21F 109.0 . . ?
C212 C211 H21F 109.0 . . ?
N204 C211 H21G 109.0 . . ?
C212 C211 H21G 109.0 . . ?
H21F C211 H21G 107.8 . . ?
N202 C212 C211 109.5(3) . . ?
N202 C212 H21H 109.8 . . ?
C211 C212 H21H 109.8 . . ?
N202 C212 H21I 109.8 . . ?
C211 C212 H21I 109.8 . . ?
H21H C212 H21I 108.2 . . ?
N202 C213 C214 125.6(4) . . ?
N202 C213 H213 117.2 . . ?
C214 C213 H213 117.2 . . ?
C215 C214 C219 118.9(4) . . ?
C215 C214 C213 116.6(4) . . ?
C219 C214 C213 124.5(4) . . ?
C216 C215 C214 122.3(4) . . ?
C216 C215 H215 118.9 . . ?
C214 C215 H215 118.9 . . ?
C215 C216 C217 119.2(4) . . ?
C215 C216 H216 120.4 . . ?
C217 C216 H216 120.4 . . ?
C218 C217 C216 119.7(4) . . ?
C218 C217 H217 120.1 . . ?
C216 C217 H217 120.1 . . ?
C217 C218 C219 122.8(4) . . ?
C217 C218 H218 118.6 . . ?
C219 C218 H218 118.6 . . ?
O202 C219 C218 119.1(4) . . ?
O202 C219 C214 123.9(4) . . ?
C218 C219 C214 117.0(4) . . ?
N203 C220 N204 101.9(3) . . ?
N203 C220 C221 116.9(3) . . ?
N204 C220 C221 112.3(3) . . ?
N203 C220 H220 108.5 . . ?
N204 C220 H220 108.5 . . ?
C221 C220 H220 108.5 . . ?
C222 C221 C226 120.4(4) . . ?
C222 C221 C220 119.6(4) . . ?
C226 C221 C220 119.7(4) . . ?
C223 C222 C221 121.4(4) . . ?
C223 C222 H222 119.3 . . ?
C221 C222 H222 119.3 . . ?
C222 C223 C224 118.8(4) . . ?
C222 C223 H223 120.6 . . ?
C224 C223 H223 120.6 . . ?
C223 C224 C225 120.9(4) . . ?
C223 C224 H224 119.5 . . ?
C225 C224 H224 119.5 . . ?
C224 C225 C226 120.2(4) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
O203 C226 C221 121.0(4) . . ?
O203 C226 C225 120.7(4) . . ?
C221 C226 C225 118.3(4) . . ?
H1WA O1W H1WB 105.7 . . ?
H2WA O2W H2WB 109.0 . . ?
H3WA O3W H3WB 95.7 . . ?
N1S C10S C11S 179.1(6) . . ?
C10S C11S H11I 109.5 . . ?
C10S C11S H11K 109.5 . . ?
H11I C11S H11K 109.5 . . ?
C10S C11S H11L 109.5 . . ?
H11I C11S H11L 109.5 . . ?
H11K C11S H11L 109.5 . . ?
N2S C20S C21S 177.5(11) . . ?
C20S C21S H21J 109.5 . . ?
C20S C21S H21K 109.5 . . ?
H21J C21S H21K 109.5 . . ?
C20S C21S H21L 109.5 . . ?
H21J C21S H21L 109.5 . . ?
H21K C21S H21L 109.5 . . ?
C31S C30S N3S 168(2) . . ?
N4S C40S C41S 155(3) . . ?
C40S C41S H41A 109.5 . . ?
C40S C41S H41B 109.5 . . ?
H41A C41S H41B 109.5 . . ?
C40S C41S H41C 109.5 . . ?
H41A C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
N5S C50S C51S 155(3) . . ?
N6S C60S C61S 163(3) . . ?
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 1.988(3) . ?
Ni11 N101 2.013(4) . ?
Ni11 O103 2.070(3) . ?
Ni11 O11 2.103(3) . ?
Ni11 O11W 2.144(3) . ?
Ni11 N103 2.155(3) . ?
Ni12 N102 2.013(3) . ?
Ni12 O102 2.040(3) . ?
Ni12 O103 2.071(3) . ?
Ni12 O12W 2.094(3) . ?
Ni12 O11 2.097(3) . ?
Ni12 N104 2.140(3) . ?
O101 C100 1.315(5) . ?
O102 C119 1.318(5) . ?
O103 C126 1.332(5) . ?
N101 C106 1.282(6) . ?
N101 C107 1.458(6) . ?
N102 C113 1.271(5) . ?
N102 C112 1.473(5) . ?
N103 C120 1.483(5) . ?
N103 C108 1.488(5) . ?
N103 C109 1.498(5) . ?
N104 C120 1.483(5) . ?
N104 C110 1.489(5) . ?
N104 C111 1.491(5) . ?
O11W H11W 0.8943 . ?
O11W H11X 0.9286 . ?
O12W H12A 0.9666 . ?
O12W H12B 0.7199 . ?
O11 C10 1.283(5) . ?
O12 C10 1.245(5) . ?
C10 C11 1.498(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C100 C101 1.403(7) . ?
C100 C105 1.420(6) . ?
C101 C102 1.378(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.388(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.410(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.448(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.530(6) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.531(6) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.513(6) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11J 0.9900 . ?
C113 C114 1.439(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.419(6) . ?
C114 C119 1.427(6) . ?
C115 C116 1.374(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.382(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.384(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.418(6) . ?
C118 H118 0.9500 . ?
C120 C121 1.502(6) . ?
C120 H120 1.0000 . ?
C121 C122 1.397(6) . ?
C121 C126 1.412(6) . ?
C122 C123 1.382(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.380(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.387(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.398(6) . ?
C125 H125 0.9500 . ?
Ni21 N201 2.018(3) . ?
Ni21 O201 2.027(3) . ?
Ni21 O203 2.058(3) . ?
Ni21 O21W 2.120(3) . ?
Ni21 O21 2.120(3) . ?
Ni21 N203 2.132(3) . ?
Ni22 O202 1.991(3) . ?
Ni22 N202 1.996(3) . ?
Ni22 O203 2.075(3) . ?
Ni22 O21 2.077(3) . ?
Ni22 N204 2.151(4) . ?
Ni22 O22 2.192(3) . ?
O201 C200 1.319(5) . ?
O202 C219 1.309(5) . ?
O203 C226 1.350(5) . ?
N201 C206 1.272(6) . ?
N201 C207 1.474(5) . ?
N202 C213 1.284(5) . ?
N202 C212 1.468(6) . ?
N203 C220 1.481(5) . ?
N203 C208 1.482(6) . ?
N203 C209 1.507(5) . ?
N204 C210 1.485(5) . ?
N204 C211 1.489(5) . ?
N204 C220 1.495(6) . ?
O21W H21W 0.85(6) . ?
O21W H21X 0.77(7) . ?
O21 C20 1.282(5) . ?
O20 C20 1.242(5) . ?
C20 C21 1.505(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C22 1.222(6) . ?
O23 C22 1.304(6) . ?
O23 H23 0.9791 . ?
C22 C23 1.502(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C200 C201 1.416(6) . ?
C200 C205 1.429(6) . ?
C201 C202 1.381(6) . ?
C201 H201 0.9500 . ?
C202 C203 1.395(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.389(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.400(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.452(6) . ?
C206 H206 0.9500 . ?
C207 C208 1.527(6) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C209 C210 1.528(6) . ?
C209 H20E 0.9900 . ?
C209 H20F 0.9900 . ?
C210 H21D 0.9900 . ?
C210 H21E 0.9900 . ?
C211 C212 1.533(6) . ?
C211 H21F 0.9900 . ?
C211 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C212 H21I 0.9900 . ?
C213 C214 1.446(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.416(6) . ?
C214 C219 1.432(6) . ?
C215 C216 1.374(7) . ?
C215 H215 0.9500 . ?
C216 C217 1.400(7) . ?
C216 H216 0.9500 . ?
C217 C218 1.386(6) . ?
C217 H217 0.9500 . ?
C218 C219 1.410(6) . ?
C218 H218 0.9500 . ?
C220 C221 1.508(6) . ?
C220 H220 1.0000 . ?
C221 C222 1.386(6) . ?
C221 C226 1.400(6) . ?
C222 C223 1.379(7) . ?
C222 H222 0.9500 . ?
C223 C224 1.387(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.394(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.401(6) . ?
C225 H225 0.9500 . ?
O1W H1WA 0.9414 . ?
O1W H1WB 0.9840 . ?
O2W H2WA 0.8358 . ?
O2W H2WB 0.8927 . ?
O3W H3WA 0.9787 . ?
O3W H3WB 0.9678 . ?
N1S C10S 1.143(7) . ?
C10S C11S 1.447(7) . ?
C11S H11I 0.9800 . ?
C11S H11K 0.9800 . ?
C11S H11L 0.9800 . ?
N2S C20S 1.036(12) . ?
C20S C21S 1.387(13) . ?
C21S H21J 0.9800 . ?
C21S H21K 0.9800 . ?
C21S H21L 0.9800 . ?
N3S C30S 1.24(3) . ?
C30S C31S 1.30(2) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
N4S C40S 1.11(3) . ?
C40S C41S 1.55(4) . ?
C41S H41A 0.9800 . ?
C41S H41B 0.9800 . ?
C41S H41C 0.9800 . ?
N5S C50S 1.12(3) . ?
C50S C51S 1.36(2) . ?
C51S H51A 0.9800 . ?
C51S H51B 0.9800 . ?
C51S H51C 0.9800 . ?
N6S C60S 0.99(2) . ?
C60S C61S 1.38(3) . ?
C61S H61A 0.9800 . ?
C61S H61B 0.9800 . ?
C61S H61C 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
O11W H11W O2W 0.89 1.76 2.656(4) 174.6 1_455
O11W H11X N1S 0.93 2.09 2.964(6) 156.0 1_455
O12W H12A O201 0.97 1.77 2.716(4) 166.4 2_665
O12W H12B O12 0.72 2.12 2.655(4) 132.3 .
O23 H23 O1W 0.98 1.53 2.509(5) 172.9 .
O21W H21W O20 0.85(6) 1.87(6) 2.662(5) 155(5) .
O21W H21X O102 0.77(7) 2.10(7) 2.845(4) 163(6) 2_665
O1W H1WA O101 0.94 1.70 2.644(4) 175.4 .
O1W H1WB O102 0.98 1.77 2.744(4) 169.7 .
O2W H2WA O201 0.84 1.90 2.727(4) 172.4 .
O2W H2WB O202 0.89 1.82 2.706(4) 170.6 .
O3W H3WA O12 0.98 1.88 2.823(5) 161.4 .
O3W H3WB O20 0.97 1.98 2.851(5) 148.8 2_665
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 -12.0(4) . . . . ?
O103 Ni11 O101 C100 -114.2(3) . . . . ?
O11 Ni11 O101 C100 167.4(3) . . . . ?
O11W Ni11 O101 C100 74.5(3) . . . . ?
N102 Ni12 O102 C119 -23.6(3) . . . . ?
O103 Ni12 O102 C119 72.8(3) . . . . ?
O12W Ni12 O102 C119 -119.5(3) . . . . ?
O11 Ni12 O102 C119 151.7(3) . . . . ?
O101 Ni11 O103 C126 125.5(3) . . . . ?
N101 Ni11 O103 C126 34.3(3) . . . . ?
O11 Ni11 O103 C126 -144.2(3) . . . . ?
N103 Ni11 O103 C126 -48.9(3) . . . . ?
O101 Ni11 O103 Ni12 -111.42(12) . . . . ?
N101 Ni11 O103 Ni12 157.44(13) . . . . ?
O11 Ni11 O103 Ni12 -21.04(11) . . . . ?
N103 Ni11 O103 Ni12 74.18(12) . . . . ?
N102 Ni12 O103 C126 -32.7(3) . . . . ?
O102 Ni12 O103 C126 -122.4(3) . . . . ?
O12W Ni12 O103 C126 124.1(5) . . . . ?
O11 Ni12 O103 C126 143.1(3) . . . . ?
N104 Ni12 O103 C126 49.8(3) . . . . ?
N102 Ni12 O103 Ni11 -154.68(13) . . . . ?
O102 Ni12 O103 Ni11 115.53(11) . . . . ?
O12W Ni12 O103 Ni11 2.1(5) . . . . ?
O11 Ni12 O103 Ni11 21.10(11) . . . . ?
N104 Ni12 O103 Ni11 -72.27(12) . . . . ?
O101 Ni11 N101 C106 18.2(4) . . . . ?
O103 Ni11 N101 C106 111.3(3) . . . . ?
O11W Ni11 N101 C106 -72.4(4) . . . . ?
N103 Ni11 N101 C106 -161.0(4) . . . . ?
O101 Ni11 N101 C107 -174.6(3) . . . . ?
O103 Ni11 N101 C107 -81.4(3) . . . . ?
O11W Ni11 N101 C107 94.9(3) . . . . ?
N103 Ni11 N101 C107 6.3(3) . . . . ?
O102 Ni12 N102 C113 20.3(3) . . . . ?
O103 Ni12 N102 C113 -74.3(4) . . . . ?
O12W Ni12 N102 C113 111.0(3) . . . . ?
N104 Ni12 N102 C113 -163.1(4) . . . . ?
O102 Ni12 N102 C112 -169.9(3) . . . . ?
O103 Ni12 N102 C112 95.5(3) . . . . ?
O12W Ni12 N102 C112 -79.2(3) . . . . ?
N104 Ni12 N102 C112 6.7(3) . . . . ?
N101 Ni11 N103 C120 -105.5(3) . . . . ?
O103 Ni11 N103 C120 -3.2(3) . . . . ?
O11 Ni11 N103 C120 75.1(3) . . . . ?
O11W Ni11 N103 C120 167.9(3) . . . . ?
N101 Ni11 N103 C108 17.2(2) . . . . ?
O103 Ni11 N103 C108 119.5(2) . . . . ?
O11 Ni11 N103 C108 -162.2(2) . . . . ?
O11W Ni11 N103 C108 -69.4(2) . . . . ?
N101 Ni11 N103 C109 138.4(3) . . . . ?
O103 Ni11 N103 C109 -119.3(3) . . . . ?
O11 Ni11 N103 C109 -41.0(3) . . . . ?
O11W Ni11 N103 C109 51.8(3) . . . . ?
N102 Ni12 N104 C120 94.8(3) . . . . ?
O103 Ni12 N104 C120 -1.6(3) . . . . ?
O12W Ni12 N104 C120 -168.7(3) . . . . ?
O11 Ni12 N104 C120 -80.1(3) . . . . ?
N102 Ni12 N104 C110 -147.1(3) . . . . ?
O103 Ni12 N104 C110 116.4(3) . . . . ?
O12W Ni12 N104 C110 -50.6(3) . . . . ?
O11 Ni12 N104 C110 37.9(3) . . . . ?
N102 Ni12 N104 C111 -28.1(2) . . . . ?
O103 Ni12 N104 C111 -124.6(2) . . . . ?
O12W Ni12 N104 C111 68.4(2) . . . . ?
O11 Ni12 N104 C111 156.9(2) . . . . ?
O102 Ni12 O11 C10 54.1(3) . . . . ?
O103 Ni12 O11 C10 147.7(3) . . . . ?
O12W Ni12 O11 C10 -36.6(3) . . . . ?
N104 Ni12 O11 C10 -123.2(3) . . . . ?
O102 Ni12 O11 Ni11 -114.29(11) . . . . ?
O103 Ni12 O11 Ni11 -20.65(10) . . . . ?
O12W Ni12 O11 Ni11 155.01(12) . . . . ?
N104 Ni12 O11 Ni11 68.41(12) . . . . ?
O101 Ni11 O11 C10 -53.4(4) . . . . ?
O103 Ni11 O11 C10 -146.2(4) . . . . ?
O11W Ni11 O11 C10 37.2(4) . . . . ?
N103 Ni11 O11 C10 125.7(4) . . . . ?
O101 Ni11 O11 Ni12 113.49(12) . . . . ?
O103 Ni11 O11 Ni12 20.66(10) . . . . ?
O11W Ni11 O11 Ni12 -155.88(11) . . . . ?
N103 Ni11 O11 Ni12 -67.43(12) . . . . ?
Ni12 O11 C10 O12 14.1(5) . . . . ?
Ni11 O11 C10 O12 177.7(3) . . . . ?
Ni12 O11 C10 C11 -166.9(3) . . . . ?
Ni11 O11 C10 C11 -3.3(6) . . . . ?
Ni11 O101 C100 C101 -177.7(3) . . . . ?
Ni11 O101 C100 C105 2.0(6) . . . . ?
O101 C100 C101 C102 176.3(5) . . . . ?
C105 C100 C101 C102 -3.4(7) . . . . ?
C100 C101 C102 C103 0.3(9) . . . . ?
C101 C102 C103 C104 1.7(8) . . . . ?
C102 C103 C104 C105 -0.5(8) . . . . ?
C103 C104 C105 C100 -2.7(7) . . . . ?
C103 C104 C105 C106 174.3(4) . . . . ?
O101 C100 C105 C104 -175.3(4) . . . . ?
C101 C100 C105 C104 4.5(6) . . . . ?
O101 C100 C105 C106 8.0(7) . . . . ?
C101 C100 C105 C106 -172.2(4) . . . . ?
C107 N101 C106 C105 178.3(4) . . . . ?
Ni11 N101 C106 C105 -15.1(6) . . . . ?
C104 C105 C106 N101 -177.6(4) . . . . ?
C100 C105 C106 N101 -0.8(7) . . . . ?
C106 N101 C107 C108 139.7(4) . . . . ?
Ni11 N101 C107 C108 -28.3(4) . . . . ?
C120 N103 C108 C107 87.8(4) . . . . ?
C109 N103 C108 C107 -158.7(4) . . . . ?
Ni11 N103 C108 C107 -37.4(4) . . . . ?
N101 C107 C108 N103 44.6(5) . . . . ?
C120 N103 C109 C110 -29.1(4) . . . . ?
C108 N103 C109 C110 -148.0(3) . . . . ?
Ni11 N103 C109 C110 94.5(3) . . . . ?
C120 N104 C110 C109 27.0(4) . . . . ?
C111 N104 C110 C109 147.2(3) . . . . ?
Ni12 N104 C110 C109 -97.8(3) . . . . ?
N103 C109 C110 N104 1.3(4) . . . . ?
C120 N104 C111 C112 -78.3(4) . . . . ?
C110 N104 C111 C112 167.7(3) . . . . ?
Ni12 N104 C111 C112 46.1(4) . . . . ?
C113 N102 C112 C111 -172.6(4) . . . . ?
Ni12 N102 C112 C111 16.8(4) . . . . ?
N104 C111 C112 N102 -43.1(4) . . . . ?
C112 N102 C113 C114 -179.8(4) . . . . ?
Ni12 N102 C113 C114 -10.3(6) . . . . ?
N102 C113 C114 C115 176.8(4) . . . . ?
N102 C113 C114 C119 -5.9(7) . . . . ?
C119 C114 C115 C116 0.1(7) . . . . ?
C113 C114 C115 C116 177.6(4) . . . . ?
C114 C115 C116 C117 -0.8(7) . . . . ?
C115 C116 C117 C118 0.1(7) . . . . ?
C116 C117 C118 C119 1.3(7) . . . . ?
Ni12 O102 C119 C118 -165.0(3) . . . . ?
Ni12 O102 C119 C114 16.8(5) . . . . ?
C117 C118 C119 O102 179.7(4) . . . . ?
C117 C118 C119 C114 -2.0(6) . . . . ?
C115 C114 C119 O102 179.4(4) . . . . ?
C113 C114 C119 O102 2.2(6) . . . . ?
C115 C114 C119 C118 1.2(6) . . . . ?
C113 C114 C119 C118 -176.0(4) . . . . ?
C110 N104 C120 N103 -45.7(4) . . . . ?
C111 N104 C120 N103 -163.9(3) . . . . ?
Ni12 N104 C120 N103 78.3(3) . . . . ?
C110 N104 C120 C121 -168.8(3) . . . . ?
C111 N104 C120 C121 73.0(4) . . . . ?
Ni12 N104 C120 C121 -44.7(4) . . . . ?
C108 N103 C120 N104 165.6(3) . . . . ?
C109 N103 C120 N104 46.4(3) . . . . ?
Ni11 N103 C120 N104 -74.9(3) . . . . ?
C108 N103 C120 C121 -70.0(4) . . . . ?
C109 N103 C120 C121 170.8(3) . . . . ?
Ni11 N103 C120 C121 49.5(4) . . . . ?
N104 C120 C121 C122 -124.8(4) . . . . ?
N103 C120 C121 C122 118.4(4) . . . . ?
N104 C120 C121 C126 59.2(5) . . . . ?
N103 C120 C121 C126 -57.6(5) . . . . ?
C126 C121 C122 C123 0.1(6) . . . . ?
C120 C121 C122 C123 -175.9(4) . . . . ?
C121 C122 C123 C124 0.5(6) . . . . ?
C122 C123 C124 C125 -1.0(7) . . . . ?
C123 C124 C125 C126 1.1(7) . . . . ?
Ni11 O103 C126 C125 -119.8(4) . . . . ?
Ni12 O103 C126 C125 126.8(3) . . . . ?
Ni11 O103 C126 C121 59.6(4) . . . . ?
Ni12 O103 C126 C121 -53.8(4) . . . . ?
C124 C125 C126 O103 178.9(4) . . . . ?
C124 C125 C126 C121 -0.5(6) . . . . ?
C122 C121 C126 O103 -179.5(4) . . . . ?
C120 C121 C126 O103 -3.5(6) . . . . ?
C122 C121 C126 C125 -0.1(6) . . . . ?
C120 C121 C126 C125 175.9(4) . . . . ?
N201 Ni21 O201 C200 30.5(3) . . . . ?
O203 Ni21 O201 C200 -66.0(3) . . . . ?
O21W Ni21 O201 C200 126.2(3) . . . . ?
O21 Ni21 O201 C200 -144.8(3) . . . . ?
N202 Ni22 O202 C219 -13.0(3) . . . . ?
O203 Ni22 O202 C219 82.7(3) . . . . ?
O21 Ni22 O202 C219 162.1(3) . . . . ?
O22 Ni22 O202 C219 -99.4(3) . . . . ?
N201 Ni21 O203 C226 32.6(3) . . . . ?
O201 Ni21 O203 C226 121.4(3) . . . . ?
O21W Ni21 O203 C226 -136.2(5) . . . . ?
O21 Ni21 O203 C226 -140.3(3) . . . . ?
N203 Ni21 O203 C226 -50.0(3) . . . . ?
N201 Ni21 O203 Ni22 153.40(13) . . . . ?
O201 Ni21 O203 Ni22 -117.78(12) . . . . ?
O21W Ni21 O203 Ni22 -15.3(6) . . . . ?
O21 Ni21 O203 Ni22 -19.49(11) . . . . ?
N203 Ni21 O203 Ni22 70.88(13) . . . . ?
O202 Ni22 O203 C226 -128.1(3) . . . . ?
N202 Ni22 O203 C226 -35.5(3) . . . . ?
O21 Ni22 O203 C226 142.6(3) . . . . ?
N204 Ni22 O203 C226 48.2(3) . . . . ?
O202 Ni22 O203 Ni21 109.14(12) . . . . ?
N202 Ni22 O203 Ni21 -158.31(13) . . . . ?
O21 Ni22 O203 Ni21 19.87(11) . . . . ?
N204 Ni22 O203 Ni21 -74.53(13) . . . . ?
O201 Ni21 N201 C206 -23.4(3) . . . . ?
O203 Ni21 N201 C206 68.0(4) . . . . ?
O21W Ni21 N201 C206 -114.4(3) . . . . ?
N203 Ni21 N201 C206 157.9(4) . . . . ?
O201 Ni21 N201 C207 168.6(3) . . . . ?
O203 Ni21 N201 C207 -99.9(3) . . . . ?
O21W Ni21 N201 C207 77.7(3) . . . . ?
N203 Ni21 N201 C207 -10.0(3) . . . . ?
O202 Ni22 N202 C213 10.7(4) . . . . ?
O203 Ni22 N202 C213 -85.0(4) . . . . ?
N204 Ni22 N202 C213 -173.7(4) . . . . ?
O22 Ni22 N202 C213 102.8(4) . . . . ?
O202 Ni22 N202 C212 -174.3(3) . . . . ?
O203 Ni22 N202 C212 90.0(3) . . . . ?
N204 Ni22 N202 C212 1.3(3) . . . . ?
O22 Ni22 N202 C212 -82.2(3) . . . . ?
N201 Ni21 N203 C220 -92.5(3) . . . . ?
O203 Ni21 N203 C220 4.0(3) . . . . ?
O21W Ni21 N203 C220 171.5(3) . . . . ?
O21 Ni21 N203 C220 82.7(3) . . . . ?
N201 Ni21 N203 C208 30.8(3) . . . . ?
O203 Ni21 N203 C208 127.3(3) . . . . ?
O21W Ni21 N203 C208 -65.1(3) . . . . ?
O21 Ni21 N203 C208 -154.0(3) . . . . ?
N201 Ni21 N203 C209 150.0(3) . . . . ?
O203 Ni21 N203 C209 -113.5(3) . . . . ?
O21W Ni21 N203 C209 54.1(3) . . . . ?
O21 Ni21 N203 C209 -34.8(3) . . . . ?
N202 Ni22 N204 C210 -143.3(3) . . . . ?
O203 Ni22 N204 C210 121.0(3) . . . . ?
O21 Ni22 N204 C210 41.7(3) . . . . ?
O22 Ni22 N204 C210 -56.3(3) . . . . ?
N202 Ni22 N204 C211 -22.3(3) . . . . ?
O203 Ni22 N204 C211 -118.0(3) . . . . ?
O21 Ni22 N204 C211 162.7(3) . . . . ?
O22 Ni22 N204 C211 64.7(3) . . . . ?
N202 Ni22 N204 C220 100.9(3) . . . . ?
O203 Ni22 N204 C220 5.2(3) . . . . ?
O21 Ni22 N204 C220 -74.0(3) . . . . ?
O22 Ni22 N204 C220 -172.1(3) . . . . ?
O202 Ni22 O21 C20 60.9(3) . . . . ?
O203 Ni22 O21 C20 156.4(4) . . . . ?
N204 Ni22 O21 C20 -115.1(4) . . . . ?
O22 Ni22 O21 C20 -31.4(4) . . . . ?
O202 Ni22 O21 Ni21 -114.60(12) . . . . ?
O203 Ni22 O21 Ni21 -19.17(10) . . . . ?
N204 Ni22 O21 Ni21 69.40(13) . . . . ?
O22 Ni22 O21 Ni21 153.05(11) . . . . ?
O201 Ni21 O21 C20 -66.5(3) . . . . ?
O203 Ni21 O21 C20 -156.5(3) . . . . ?
O21W Ni21 O21 C20 24.4(3) . . . . ?
N203 Ni21 O21 C20 112.9(3) . . . . ?
O201 Ni21 O21 Ni22 109.31(11) . . . . ?
O203 Ni21 O21 Ni22 19.37(11) . . . . ?
O21W Ni21 O21 Ni22 -159.73(12) . . . . ?
N203 Ni21 O21 Ni22 -71.30(12) . . . . ?
Ni22 O21 C20 O20 -175.6(3) . . . . ?
Ni21 O21 C20 O20 -1.3(6) . . . . ?
Ni22 O21 C20 C21 6.0(6) . . . . ?
Ni21 O21 C20 C21 -179.7(3) . . . . ?
O202 Ni22 O22 C22 40.9(5) . . . . ?
N202 Ni22 O22 C22 -51.0(5) . . . . ?
O21 Ni22 O22 C22 131.5(5) . . . . ?
N204 Ni22 O22 C22 -135.3(5) . . . . ?
Ni22 O22 C22 O23 142.6(4) . . . . ?
Ni22 O22 C22 C23 -37.9(8) . . . . ?
Ni21 O201 C200 C201 157.6(3) . . . . ?
Ni21 O201 C200 C205 -24.8(5) . . . . ?
O201 C200 C201 C202 178.7(4) . . . . ?
C205 C200 C201 C202 0.9(6) . . . . ?
C200 C201 C202 C203 -1.2(6) . . . . ?
C201 C202 C203 C204 0.6(6) . . . . ?
C202 C203 C204 C205 0.2(6) . . . . ?
C203 C204 C205 C200 -0.4(6) . . . . ?
C203 C204 C205 C206 -179.2(4) . . . . ?
O201 C200 C205 C204 -177.8(4) . . . . ?
C201 C200 C205 C204 -0.1(6) . . . . ?
O201 C200 C205 C206 0.9(6) . . . . ?
C201 C200 C205 C206 178.6(4) . . . . ?
C207 N201 C206 C205 177.7(4) . . . . ?
Ni21 N201 C206 C205 10.2(6) . . . . ?
C204 C205 C206 N201 -174.1(4) . . . . ?
C200 C205 C206 N201 7.1(7) . . . . ?
C206 N201 C207 C208 177.7(4) . . . . ?
Ni21 N201 C207 C208 -13.3(4) . . . . ?
C220 N203 C208 C207 75.9(4) . . . . ?
C209 N203 C208 C207 -169.3(3) . . . . ?
Ni21 N203 C208 C207 -47.6(4) . . . . ?
N201 C207 C208 N203 42.0(5) . . . . ?
C220 N203 C209 C210 -22.2(4) . . . . ?
C208 N203 C209 C210 -143.7(4) . . . . ?
Ni21 N203 C209 C210 101.4(3) . . . . ?
C211 N204 C210 C209 153.6(4) . . . . ?
C220 N204 C210 C209 33.6(4) . . . . ?
Ni22 N204 C210 C209 -89.7(3) . . . . ?
N203 C209 C210 N204 -7.3(4) . . . . ?
C210 N204 C211 C212 161.8(4) . . . . ?
C220 N204 C211 C212 -84.8(4) . . . . ?
Ni22 N204 C211 C212 39.8(4) . . . . ?
C213 N202 C212 C211 -164.6(4) . . . . ?
Ni22 N202 C212 C211 20.1(4) . . . . ?
N204 C211 C212 N202 -41.2(5) . . . . ?
C212 N202 C213 C214 -178.2(4) . . . . ?
Ni22 N202 C213 C214 -3.4(6) . . . . ?
N202 C213 C214 C215 174.2(4) . . . . ?
N202 C213 C214 C219 -6.7(7) . . . . ?
C219 C214 C215 C216 0.1(7) . . . . ?
C213 C214 C215 C216 179.2(4) . . . . ?
C214 C215 C216 C217 -2.6(7) . . . . ?
C215 C216 C217 C218 1.9(7) . . . . ?
C216 C217 C218 C219 1.2(7) . . . . ?
Ni22 O202 C219 C218 -171.7(3) . . . . ?
Ni22 O202 C219 C214 8.0(6) . . . . ?
C217 C218 C219 O202 176.1(4) . . . . ?
C217 C218 C219 C214 -3.6(6) . . . . ?
C215 C214 C219 O202 -176.8(4) . . . . ?
C213 C214 C219 O202 4.2(7) . . . . ?
C215 C214 C219 C218 2.9(6) . . . . ?
C213 C214 C219 C218 -176.1(4) . . . . ?
C208 N203 C220 N204 162.5(3) . . . . ?
C209 N203 C220 N204 43.4(4) . . . . ?
Ni21 N203 C220 N204 -80.2(3) . . . . ?
C208 N203 C220 C221 -74.7(5) . . . . ?
C209 N203 C220 C221 166.2(4) . . . . ?
Ni21 N203 C220 C221 42.5(4) . . . . ?
C210 N204 C220 N203 -48.2(4) . . . . ?
C211 N204 C220 N203 -167.5(3) . . . . ?
Ni22 N204 C220 N203 74.0(3) . . . . ?
C210 N204 C220 C221 -174.1(3) . . . . ?
C211 N204 C220 C221 66.7(4) . . . . ?
Ni22 N204 C220 C221 -51.9(4) . . . . ?
N203 C220 C221 C222 127.5(4) . . . . ?
N204 C220 C221 C222 -115.3(4) . . . . ?
N203 C220 C221 C226 -59.3(5) . . . . ?
N204 C220 C221 C226 57.9(5) . . . . ?
C226 C221 C222 C223 -1.0(7) . . . . ?
C220 C221 C222 C223 172.2(4) . . . . ?
C221 C222 C223 C224 0.6(7) . . . . ?
C222 C223 C224 C225 0.8(7) . . . . ?
C223 C224 C225 C226 -1.7(7) . . . . ?
Ni21 O203 C226 C221 51.5(4) . . . . ?
Ni22 O203 C226 C221 -61.2(4) . . . . ?
Ni21 O203 C226 C225 -130.0(3) . . . . ?
Ni22 O203 C226 C225 117.3(3) . . . . ?
C222 C221 C226 O203 178.6(4) . . . . ?
C220 C221 C226 O203 5.4(6) . . . . ?
C222 C221 C226 C225 0.0(6) . . . . ?
C220 C221 C226 C225 -173.1(4) . . . . ?
C224 C225 C226 O203 -177.3(4) . . . . ?
C224 C225 C226 C221 1.3(6) . . . . ?
