#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/20/4312067.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_4312067
loop_
_publ_author_name
'Emilio Pardo'
'Isidoro Morales-Osorio'
'Miguel Julve'
'Francesc Lloret'
'Joan Cano'
'Rafael Ruiz-García'
'Jorge Pasán'
'Catalina Ruiz-Pérez'
'Xavier Ottenwaelder'
'Yves Journaux'
_publ_section_title
;
 Magnetic Anisotropy of a High-Spin Octanuclear Nickel(II) Complex with a
 meso-Helicate Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7594
_journal_page_last               7596
_journal_paper_doi               10.1021/ic048965x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C66 H126 Cl4 N24 Ni8 O52.5'
_chemical_formula_weight         2707.39
_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                104.4870(10)
_cell_angle_beta                 115.9840(10)
_cell_angle_gamma                92.9850(10)
_cell_formula_units_Z            2
_cell_length_a                   20.3117(3)
_cell_length_b                   17.8243(3)
_cell_length_c                   18.3675(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5686.82(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52077
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.487
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2804
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0229(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         25919
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.406
_refine_ls_shift/su_mean         0.099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1497P)²+14.8975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                19048
_reflns_number_total             25919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048965xsi20041026_093944.cif
_cod_data_source_block           compound_2b
_cod_original_cell_volume        5686.82(16)
_cod_original_formula_sum        'C66 H126 Cl4 N24 Ni8 O52.50'
_cod_database_code               4312067
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
Ni1 Ni 0.37104(3) 0.14094(4) 0.11319(4) 0.03110(14) Uani 1 1 d . . .
Ni2 Ni 0.16915(4) 0.41929(4) -0.01738(4) 0.03553(15) Uani 1 1 d . . .
Ni3 Ni 0.34152(4) -0.00606(4) -0.20251(4) 0.03698(15) Uani 1 1 d . . .
Ni4 Ni 0.18288(4) 0.01783(4) 0.21242(4) 0.04221(16) Uani 1 1 d . . .
Ni5 Ni 0.40673(4) 0.66388(4) 0.18596(5) 0.04549(17) Uani 1 1 d . . .
Ni6 Ni 0.11320(4) 0.28384(5) -0.34481(4) 0.04589(18) Uani 1 1 d . . .
Ni7 Ni 0.60756(4) 0.34805(4) 0.38809(5) 0.04809(18) Uani 1 1 d . . .
Ni8 Ni -0.01954(4) 0.35252(5) 0.10557(5) 0.04607(18) Uani 1 1 d . . .
O1 O 0.1055(2) 0.4734(2) 0.0360(3) 0.0468(9) Uani 1 1 d . . .
O2 O 0.0432(3) 0.4476(2) 0.1030(3) 0.0530(10) Uani 1 1 d . . .
O3 O 0.0344(2) 0.2922(2) 0.0415(3) 0.0463(9) Uani 1 1 d . . .
O4 O 0.0856(2) 0.4003(2) -0.1433(2) 0.0405(8) Uani 1 1 d . . .
O5 O 0.0634(2) 0.3465(3) -0.2773(2) 0.0484(9) Uani 1 1 d . . .
O6 O 0.1989(2) 0.3069(3) -0.2224(2) 0.0516(10) Uani 1 1 d . . .
O7 O 0.3640(2) 0.5544(2) 0.1880(3) 0.0505(9) Uani 1 1 d . . .
O8 O 0.2107(2) 0.5318(2) -0.0114(3) 0.0506(10) Uani 1 1 d . . .
O9 O 0.3081(3) 0.6289(2) 0.0692(3) 0.0592(11) Uani 1 1 d . . .
O10 O 0.3676(2) 0.0296(2) 0.0374(2) 0.0384(7) Uani 1 1 d . . .
O11 O 0.3582(2) -0.0293(2) -0.0901(2) 0.0425(8) Uani 1 1 d . . .
O12 O 0.3524(2) 0.1081(2) -0.1261(2) 0.0399(8) Uani 1 1 d . . .
O13 O 0.1757(2) 0.0685(3) 0.1178(3) 0.0471(9) Uani 1 1 d . . .
O14 O 0.2909(2) 0.0223(2) 0.2289(2) 0.0418(8) Uani 1 1 d . . .
O15 O 0.36930(19) 0.0845(2) 0.1992(2) 0.0372(7) Uani 1 1 d . . .
O16 O 0.49011(19) 0.1583(2) 0.1760(2) 0.0369(7) Uani 1 1 d . . .
O17 O 0.5870(2) 0.2394(2) 0.2921(3) 0.0493(9) Uani 1 1 d . . .
O18 O 0.5023(2) 0.3487(2) 0.2996(3) 0.0515(10) Uani 1 1 d . . .
N1 N 0.1162(2) 0.3218(2) -0.0085(3) 0.0347(8) Uani 1 1 d . . .
N2 N 0.2607(2) 0.4543(2) 0.1027(3) 0.0361(8) Uani 1 1 d . . .
N3 N 0.2208(2) 0.3641(2) -0.0847(3) 0.0348(8) Uani 1 1 d . . .
N4 N 0.2564(2) 0.1192(2) 0.0760(2) 0.0316(8) Uani 1 1 d . . .
N5 N 0.3667(2) 0.1688(2) 0.0083(2) 0.0318(8) Uani 1 1 d . . .
N6 N 0.3992(2) 0.2541(2) 0.1977(2) 0.0332(8) Uani 1 1 d . . .
N10 N 0.0750(4) 0.1776(4) -0.3338(5) 0.0704(16) Uani 1 1 d . . .
N11 N 0.1633(4) 0.3854(4) -0.3516(4) 0.0699(16) Uani 1 1 d . . .
N12 N 0.0206(4) 0.2585(4) -0.4654(3) 0.0734(18) Uani 1 1 d . . .
N14 N 0.2281(3) -0.0229(4) -0.2326(4) 0.0661(16) Uani 1 1 d . . .
N15 N 0.4566(3) 0.0086(3) -0.1554(3) 0.0500(11) Uani 1 1 d . . .
N17 N 0.3217(4) 0.0271(4) -0.3116(3) 0.0713(17) Uani 1 1 d . . .
N19 N 0.2025(3) -0.0273(4) 0.3139(3) 0.0575(13) Uani 1 1 d . . .
N24 N 0.6017(4) 0.4508(3) 0.4690(4) 0.0669(16) Uani 1 1 d . . .
N27 N 0.4597(4) 0.6031(4) 0.1195(4) 0.0708(16) Uani 1 1 d . . .
N18 N 0.2148(4) 0.1309(4) 0.3012(4) 0.0630(14) Uani 1 1 d . . .
N20 N 0.1477(3) -0.0902(3) 0.1174(4) 0.0634(14) Uani 1 1 d . . .
N21 N 0.6603(5) 0.4074(4) 0.3421(5) 0.093(2) Uani 1 1 d . . .
N23 N 0.7053(4) 0.3278(5) 0.4813(5) 0.091(2) Uani 1 1 d . . .
N26 N -0.0847(3) 0.2527(4) 0.0915(5) 0.0672(16) Uani 1 1 d . . .
N50 N 0.3406(4) 0.7177(4) 0.2380(5) 0.0713(17) Uani 1 1 d . . .
N51 N 0.5048(3) 0.6891(3) 0.3020(3) 0.0623(14) Uani 1 1 d . . .
N53 N 0.0682(3) 0.3476(4) 0.2195(4) 0.0627(14) Uani 1 1 d . . .
N54 N -0.0685(4) 0.4316(4) 0.1613(4) 0.0691(16) Uani 1 1 d . . .
C1 C 0.0737(3) 0.3388(3) 0.0270(3) 0.0372(10) Uani 1 1 d . . .
C2 C 0.0739(3) 0.4276(3) 0.0561(3) 0.0426(11) Uani 1 1 d . . .
C3 C 0.1814(3) 0.3434(3) -0.1659(3) 0.0378(10) Uani 1 1 d . . .
C4 C 0.1035(3) 0.3662(3) -0.1979(3) 0.0387(10) Uani 1 1 d . . .
C5 C 0.3021(3) 0.5201(3) 0.1213(3) 0.0392(10) Uani 1 1 d . . .
C6 C 0.2710(3) 0.5641(3) 0.0542(4) 0.0444(12) Uani 1 1 d . . .
C7 C 0.2393(3) 0.0853(3) 0.1214(3) 0.0359(10) Uani 1 1 d . . .
C8 C 0.3051(3) 0.0619(3) 0.1886(3) 0.0333(9) Uani 1 1 d . . .
C9 C 0.3606(3) 0.1092(3) -0.0528(3) 0.0328(9) Uani 1 1 d . . .
C10 C 0.3628(3) 0.0304(3) -0.0332(3) 0.0343(9) Uani 1 1 d . . .
C11 C 0.4695(3) 0.2802(3) 0.2460(3) 0.0363(10) Uani 1 1 d . . .
C12 C 0.5197(3) 0.2204(3) 0.2369(3) 0.0344(9) Uani 1 1 d . . .
C13 C 0.1278(2) 0.2430(3) -0.0303(3) 0.0319(9) Uani 1 1 d . . .
C14 C 0.1793(3) 0.2156(3) 0.0323(3) 0.0319(9) Uani 1 1 d . . .
H14 H 0.2015 0.2468 0.0888 0.038 Uiso 1 1 calc R . .
C15 C 0.1982(2) 0.1422(3) 0.0114(3) 0.0318(9) Uani 1 1 d . . .
C16 C 0.1631(3) 0.0939(3) -0.0731(3) 0.0368(10) Uani 1 1 d . . .
H16 H 0.1754 0.0447 -0.0875 0.044 Uiso 1 1 calc R . .
C17 C 0.1097(3) 0.1198(3) -0.1351(3) 0.0404(11) Uani 1 1 d . . .
H17 H 0.0851 0.0869 -0.1910 0.048 Uiso 1 1 calc R . .
C18 C 0.0922(3) 0.1942(3) -0.1154(3) 0.0375(10) Uani 1 1 d . . .
H18 H 0.0574 0.2115 -0.1579 0.045 Uiso 1 1 calc R . .
C19 C 0.3648(3) 0.2443(3) -0.0034(3) 0.0316(9) Uani 1 1 d . . .
C20 C 0.2957(3) 0.2652(3) -0.0454(3) 0.0334(9) Uani 1 1 d . . .
H20 H 0.2523 0.2278 -0.0698 0.040 Uiso 1 1 calc R . .
C21 C 0.2914(3) 0.3414(3) -0.0509(3) 0.0352(9) Uani 1 1 d . . .
C22 C 0.3564(3) 0.3962(3) -0.0171(3) 0.0408(11) Uani 1 1 d . . .
H22 H 0.3540 0.4470 -0.0213 0.049 Uiso 1 1 calc R . .
C23 C 0.4298(3) 0.2994(3) 0.0315(3) 0.0404(11) Uani 1 1 d . . .
H23 H 0.4759 0.2862 0.0602 0.048 Uiso 1 1 calc R . .
C24 C 0.2830(3) 0.4075(3) 0.1591(3) 0.0338(9) Uani 1 1 d . . .
C25 C 0.3345(3) 0.3587(3) 0.1577(3) 0.0345(9) Uani 1 1 d . . .
H25 H 0.3581 0.3613 0.1248 0.041 Uiso 1 1 calc R . .
C26 C 0.3503(3) 0.3066(3) 0.2050(3) 0.0330(9) Uani 1 1 d . . .
C27 C 0.4250(3) 0.3748(3) 0.0229(4) 0.0443(11) Uani 1 1 d . . .
H27 H 0.4685 0.4113 0.0445 0.053 Uiso 1 1 calc R . .
C28 C 0.2498(3) 0.4049(3) 0.2107(3) 0.0424(11) Uani 1 1 d . . .
H28 H 0.2155 0.4370 0.2120 0.051 Uiso 1 1 calc R . .
C29 C 0.2680(3) 0.3543(3) 0.2602(3) 0.0418(11) Uani 1 1 d . . .
H29 H 0.2468 0.3538 0.2959 0.050 Uiso 1 1 calc R . .
C30 C 0.3178(3) 0.3043(3) 0.2568(3) 0.0405(11) Uani 1 1 d . . .
H30 H 0.3290 0.2697 0.2892 0.049 Uiso 1 1 calc R . .
C31 C 0.2880(5) 0.1451(5) 0.3771(5) 0.073(2) Uani 1 1 d . . .
H31A H 0.3008 0.2000 0.4111 0.087 Uiso 1 1 calc R . .
H31B H 0.3260 0.1342 0.3596 0.087 Uiso 1 1 calc R . .
C32 C 0.2858(5) 0.0932(6) 0.4294(5) 0.077(2) Uani 1 1 d . . .
H32A H 0.3320 0.1090 0.4824 0.092 Uiso 1 1 calc R . .
H32B H 0.2454 0.1023 0.4433 0.092 Uiso 1 1 calc R . .
C33 C 0.2757(4) 0.0074(5) 0.3882(5) 0.0687(19) Uani 1 1 d . . .
H33A H 0.3140 -0.0014 0.3707 0.082 Uiso 1 1 calc R . .
H33B H 0.2829 -0.0200 0.4299 0.082 Uiso 1 1 calc R . .
C34 C 0.1300(6) -0.1655(5) 0.1310(6) 0.086(3) Uani 1 1 d . . .
H34A H 0.1682 -0.1962 0.1319 0.104 Uiso 1 1 calc R . .
H34B H 0.0830 -0.1951 0.0832 0.104 Uiso 1 1 calc R . .
C35 C 0.1241(6) -0.1560(6) 0.2136(8) 0.102(3) Uani 1 1 d . . .
H35A H 0.0844 -0.1272 0.2117 0.122 Uiso 1 1 calc R . .
H35B H 0.1104 -0.2079 0.2162 0.122 Uiso 1 1 calc R . .
C36 C -0.0456(5) 0.1861(5) 0.1131(6) 0.081(2) Uani 1 1 d . . .
H36A H -0.0811 0.1439 0.1080 0.097 Uiso 1 1 calc R . .
H36B H -0.0277 0.1656 0.0723 0.097 Uiso 1 1 calc R . .
C37 C 0.0188(7) 0.2102(7) 0.2010(7) 0.099(3) Uani 1 1 d . . .
H37A H 0.0365 0.1629 0.2126 0.119 Uiso 1 1 calc R . .
H37B H 0.0000 0.2317 0.2406 0.119 Uiso 1 1 calc R . .
C40 C 0.5370(6) 0.6219(8) 0.1463(8) 0.106(4) Uani 1 1 d . . .
H40A H 0.5463 0.6688 0.1319 0.127 Uiso 1 1 calc R . .
H40B H 0.5507 0.5792 0.1145 0.127 Uiso 1 1 calc R . .
C41 C 0.5862(5) 0.6360(7) 0.2380(7) 0.098(3) Uani 1 1 d . . .
H41A H 0.6377 0.6446 0.2491 0.117 Uiso 1 1 calc R . .
H41B H 0.5775 0.5892 0.2528 0.117 Uiso 1 1 calc R . .
C42 C 0.5743(4) 0.7041(5) 0.2926(6) 0.081(2) Uani 1 1 d . . .
H42A H 0.5716 0.7477 0.2693 0.098 Uiso 1 1 calc R . .
H42B H 0.6172 0.7200 0.3486 0.098 Uiso 1 1 calc R . .
C43 C 0.5054(6) 0.7572(5) 0.3709(5) 0.093(3) Uani 1 1 d . . .
H43A H 0.5500 0.7630 0.4236 0.111 Uiso 1 1 calc R . .
H43B H 0.5080 0.8052 0.3558 0.111 Uiso 1 1 calc R . .
C44 C 0.3730(7) 0.7721(6) 0.3250(7) 0.098(3) Uani 1 1 d . . .
H44A H 0.3356 0.7739 0.3444 0.117 Uiso 1 1 calc R . .
H44B H 0.3872 0.8248 0.3245 0.117 Uiso 1 1 calc R . .
C45 C -0.0401(7) 0.4593(6) 0.2490(6) 0.097(3) Uani 1 1 d . . .
H45A H -0.0671 0.4255 0.2647 0.116 Uiso 1 1 calc R . .
H45B H -0.0518 0.5114 0.2627 0.116 Uiso 1 1 calc R . .
C46 C 0.0402(7) 0.4651(6) 0.3039(6) 0.097(3) Uani 1 1 d . . .
H46A H 0.0673 0.5016 0.2908 0.116 Uiso 1 1 calc R . .
H46B H 0.0504 0.4887 0.3623 0.116 Uiso 1 1 calc R . .
C47 C -0.0054(5) 0.1630(6) -0.3531(6) 0.083(2) Uani 1 1 d . . .
H47A H -0.0168 0.1138 -0.3436 0.100 Uiso 1 1 calc R . .
H47B H -0.0142 0.2052 -0.3152 0.100 Uiso 1 1 calc R . .
C48 C -0.0552(5) 0.1588(7) -0.4436(6) 0.095(3) Uani 1 1 d . . .
H48A H -0.0435 0.1182 -0.4800 0.114 Uiso 1 1 calc R . .
H48B H -0.1063 0.1419 -0.4564 0.114 Uiso 1 1 calc R . .
C49 C 0.1204(7) 0.4330(6) -0.4052(7) 0.094(3) Uani 1 1 d . . .
H49A H 0.1053 0.4734 -0.3725 0.113 Uiso 1 1 calc R . .
H49B H 0.1517 0.4590 -0.4225 0.113 Uiso 1 1 calc R . .
C50 C 0.2457(7) 0.0041(8) -0.3833(5) 0.111(4) Uani 1 1 d . . .
H50A H 0.2422 0.0360 -0.4202 0.133 Uiso 1 1 calc R . .
H50B H 0.2398 -0.0502 -0.4155 0.133 Uiso 1 1 calc R . .
C51 C 0.1814(6) 0.0103(7) -0.3656(7) 0.106(4) Uani 1 1 d . . .
H51A H 0.1863 0.0652 -0.3358 0.127 Uiso 1 1 calc R . .
H51B H 0.1369 -0.0022 -0.4200 0.127 Uiso 1 1 calc R . .
C52 C 0.4918(6) 0.0235(10) -0.2053(10) 0.143(6) Uani 1 1 d . . .
H52A H 0.5391 0.0588 -0.1663 0.172 Uiso 1 1 calc R . .
H52B H 0.5029 -0.0260 -0.2293 0.172 Uiso 1 1 calc R . .
C53 C 0.4539(6) 0.0561(6) -0.2734(6) 0.094(3) Uani 1 1 d . . .
H53A H 0.4583 0.1119 -0.2471 0.113 Uiso 1 1 calc R . .
H53B H 0.4826 0.0526 -0.3042 0.113 Uiso 1 1 calc R . .
C54 C 0.3775(7) 0.0278(9) -0.3359(7) 0.113(4) Uani 1 1 d . . .
H54A H 0.3658 0.0589 -0.3749 0.135 Uiso 1 1 calc R . .
H54B H 0.3738 -0.0259 -0.3682 0.135 Uiso 1 1 calc R . .
C55 C 0.1678(5) -0.0350(10) -0.3190(7) 0.119(4) Uani 1 1 d . . .
H55A H 0.1576 -0.0903 -0.3509 0.143 Uiso 1 1 calc R . .
H55B H 0.1232 -0.0233 -0.3150 0.143 Uiso 1 1 calc R . .
C56 C -0.0515(5) 0.2316(8) -0.4669(5) 0.098(3) Uani 1 1 d . . .
H56A H -0.0596 0.2735 -0.4281 0.118 Uiso 1 1 calc R . .
H56B H -0.0918 0.2235 -0.5235 0.118 Uiso 1 1 calc R . .
C57 C 0.6510(6) 0.4775(6) 0.5621(6) 0.093(3) Uani 1 1 d . . .
H57A H 0.6845 0.5257 0.5762 0.112 Uiso 1 1 calc R . .
H57B H 0.6204 0.4903 0.5902 0.112 Uiso 1 1 calc R . .
C58 C 0.7382(7) 0.3855(10) 0.5672(7) 0.143(6) Uani 1 1 d . . .
H58A H 0.7659 0.3582 0.6074 0.171 Uiso 1 1 calc R . .
H58B H 0.7743 0.4255 0.5701 0.171 Uiso 1 1 calc R . .
C59 C 0.7635(6) 0.3106(7) 0.4560(8) 0.105(4) Uani 1 1 d . . .
H59A H 0.7462 0.2599 0.4124 0.126 Uiso 1 1 calc R . .
H59B H 0.8075 0.3067 0.5047 0.126 Uiso 1 1 calc R . .
C60 C 0.7285(7) 0.3771(8) 0.3397(8) 0.114(4) Uani 1 1 d . . .
H60A H 0.7124 0.3251 0.2983 0.137 Uiso 1 1 calc R . .
H60B H 0.7516 0.4118 0.3209 0.137 Uiso 1 1 calc R . .
C61 C 0.0717(8) 0.3932(8) 0.2998(6) 0.129(5) Uani 1 1 d . . .
H61A H 0.0471 0.3583 0.3170 0.155 Uiso 1 1 calc R . .
H61B H 0.1238 0.4074 0.3422 0.155 Uiso 1 1 calc R . .
C62 C 0.0847(5) 0.2690(6) 0.2207(6) 0.089(3) Uani 1 1 d . . .
H62A H 0.1245 0.2727 0.2764 0.107 Uiso 1 1 calc R . .
H62B H 0.1024 0.2499 0.1794 0.107 Uiso 1 1 calc R . .
C63 C 0.1919(7) -0.1154(6) 0.2900(7) 0.097(3) Uani 1 1 d . . .
H63A H 0.2340 -0.1316 0.2825 0.117 Uiso 1 1 calc R . .
H63B H 0.1922 -0.1317 0.3367 0.117 Uiso 1 1 calc R . .
C64 C 0.4397(7) 0.7482(6) 0.3856(6) 0.096(3) Uani 1 1 d . . .
H64A H 0.4266 0.6935 0.3811 0.115 Uiso 1 1 calc R . .
H64B H 0.4531 0.7798 0.4431 0.115 Uiso 1 1 calc R . .
C70 C 0.0106(11) 0.3217(10) -0.5047(9) 0.190(10) Uani 1 1 d . . .
H70A H -0.0001 0.2965 -0.5630 0.228 Uiso 1 1 calc R . .
H70B H -0.0353 0.3376 -0.5077 0.228 Uiso 1 1 calc R . .
C71 C 0.0533(12) 0.3824(12) -0.4818(12) 0.221(12) Uani 1 1 d . . .
H71A H 0.0198 0.4195 -0.4951 0.265 Uiso 1 1 calc R . .
H71B H 0.0700 0.3734 -0.5248 0.265 Uiso 1 1 calc R . .
C72 C 0.6944(11) 0.4235(9) 0.5959(7) 0.170(8) Uani 1 1 d . . .
H72A H 0.7266 0.4514 0.6555 0.204 Uiso 1 1 calc R . .
H72B H 0.6599 0.3826 0.5943 0.204 Uiso 1 1 calc R . .
C73 C 0.7844(6) 0.3724(9) 0.4227(9) 0.126(5) Uani 1 1 d . . .
H73A H 0.7963 0.4235 0.4645 0.151 Uiso 1 1 calc R . .
H73B H 0.8295 0.3630 0.4187 0.151 Uiso 1 1 calc R . .
Cl1 Cl 0.72791(11) 0.64289(12) 0.49269(11) 0.0649(4) Uani 1 1 d . . .
O11A O 0.7607(10) 0.6767(8) 0.5789(6) 0.223(7) Uani 1 1 d D . .
O12A O 0.6521(5) 0.6261(8) 0.4601(10) 0.211(7) Uani 1 1 d D . .
O13A O 0.7581(9) 0.5791(6) 0.4845(14) 0.251(9) Uani 1 1 d D . .
O14A O 0.7480(5) 0.7019(6) 0.4666(7) 0.141(3) Uani 1 1 d D . .
Cl2 Cl 0.06189(12) 0.07181(15) 0.39214(14) 0.0848(6) Uani 1 1 d . . .
O21A O 0.0275(6) 0.0707(8) 0.4399(6) 0.168(5) Uani 1 1 d D . .
O22A O 0.1034(7) 0.1472(6) 0.4081(7) 0.174(5) Uani 1 1 d D . .
O23A O 0.0187(5) 0.0320(6) 0.3057(5) 0.135(3) Uani 1 1 d D . .
O24A O 0.1229(5) 0.0285(8) 0.4253(7) 0.157(4) Uani 1 1 d D . .
Cl3 Cl 0.1812(2) 0.7727(2) 0.7710(3) 0.1374(14) Uani 1 1 d . . .
O31A O 0.1899(7) 0.7864(6) 0.7043(8) 0.166(5) Uani 1 1 d D . .
O32A O 0.1340(8) 0.7066(7) 0.7466(9) 0.197(6) Uani 1 1 d D . .
O33A O 0.1707(8) 0.8381(7) 0.8222(9) 0.194(6) Uani 1 1 d D . .
O34A O 0.2558(10) 0.7653(12) 0.8220(11) 0.263(9) Uani 1 1 d D . .
Cl4 Cl 0.6643(4) 0.4420(3) 0.1459(3) 0.198(3) Uani 1 1 d . . .
O41A O 0.6142(9) 0.4390(11) 0.0676(7) 0.222(7) Uani 1 1 d D . .
O42A O 0.662(3) 0.4927(17) 0.2157(14) 0.48(3) Uani 1 1 d D . .
O43A O 0.6729(18) 0.3681(12) 0.143(2) 0.56(3) Uani 1 1 d D . .
O44A O 0.7633(10) 0.4751(10) 0.1695(8) 0.223(8) Uani 1 1 d D . .
O1W O 0.0542(3) 0.6167(3) 0.1368(4) 0.0744(14) Uani 1 1 d . . .
O2W O 0.4612(3) -0.1304(3) -0.0415(3) 0.0660(12) Uani 1 1 d . . .
O3W O 0.2998(3) 0.2099(3) -0.2297(3) 0.0726(14) Uani 1 1 d . . .
O4W O 0.4682(3) 0.5078(3) 0.3221(3) 0.0793(16) Uani 1 1 d . . .
O5W O 0.4821(4) 0.1349(4) 0.3662(3) 0.0909(19) Uani 1 1 d . . .
O6W O -0.0287(3) -0.0843(5) 0.0111(4) 0.0913(19) Uani 1 1 d . . .
O7W O 0.4771(4) 0.3874(4) 0.5093(5) 0.103(2) Uani 1 1 d . . .
O8W O 0.3336(5) 0.8689(4) 0.1797(6) 0.119(3) Uani 1 1 d . . .
O9W O 0.2672(5) -0.0963(5) 0.0265(5) 0.119(3) Uani 1 1 d . . .
O10W O 0.5834(6) 0.2516(5) -0.0075(6) 0.134(3) Uani 1 1 d . . .
O11W O 0.2075(6) 0.6080(7) 0.2129(8) 0.163(4) Uani 1 1 d . . .
O12W O 0.2384(7) 0.7129(10) -0.0417(11) 0.238(8) Uani 1 1 d . . .
O13W O 0.1818(3) 0.2158(3) -0.3890(3) 0.0705(13) Uani 1 1 d . . .
O14W O 0.4308(3) 0.7692(3) 0.1649(3) 0.0626(12) Uani 1 1 d . . .
O15W O -0.1050(3) 0.3582(3) -0.0162(3) 0.0638(12) Uani 1 1 d . . .
O16W O 0.5518(3) 0.2842(3) 0.4372(3) 0.0756(14) Uani 1 1 d . . .
O17W O 0.3272(2) -0.1280(2) -0.2652(3) 0.0581(11) Uani 1 1 d . . .
O18W O 0.0677(3) 0.0197(4) 0.1782(4) 0.0738(14) Uani 1 1 d . . .
O19W O 0.5000 0.0000 0.5000 0.0342(10) Uani 1 2 d S . .
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'
Cl Cl 0.1484 0.1585 '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
N5 Ni1 N6 99.64(16) . . ?
N5 Ni1 O15 165.82(15) . . ?
N6 Ni1 O15 94.53(15) . . ?
N5 Ni1 O10 79.40(14) . . ?
N6 Ni1 O10 167.62(15) . . ?
O15 Ni1 O10 86.67(14) . . ?
N5 Ni1 N4 99.33(15) . . ?
N6 Ni1 N4 98.77(15) . . ?
O15 Ni1 N4 78.78(14) . . ?
O10 Ni1 N4 93.56(15) . . ?
N5 Ni1 O16 93.26(15) . . ?
N6 Ni1 O16 78.36(14) . . ?
O15 Ni1 O16 89.16(13) . . ?
O10 Ni1 O16 89.35(14) . . ?
N4 Ni1 O16 167.40(14) . . ?
N3 Ni2 N1 99.95(16) . . ?
N3 Ni2 N2 98.07(16) . . ?
N1 Ni2 N2 99.11(16) . . ?
N3 Ni2 O1 172.83(16) . . ?
N1 Ni2 O1 79.92(16) . . ?
N2 Ni2 O1 89.01(16) . . ?
N3 Ni2 O8 93.16(17) . . ?
N1 Ni2 O8 166.89(17) . . ?
N2 Ni2 O8 79.23(16) . . ?
O1 Ni2 O8 87.04(17) . . ?
N3 Ni2 O4 79.21(15) . . ?
N1 Ni2 O4 91.26(15) . . ?
N2 Ni2 O4 169.60(16) . . ?
O1 Ni2 O4 93.63(15) . . ?
O8 Ni2 O4 90.85(15) . . ?
N15 Ni3 O11 87.02(18) . . ?
N15 Ni3 O12 90.51(18) . . ?
O11 Ni3 O12 79.68(13) . . ?
N15 Ni3 N17 94.9(2) . . ?
O11 Ni3 N17 174.7(2) . . ?
O12 Ni3 N17 95.3(2) . . ?
N15 Ni3 N14 171.5(2) . . ?
O11 Ni3 N14 84.5(2) . . ?
O12 Ni3 N14 87.3(2) . . ?
N17 Ni3 N14 93.5(3) . . ?
N15 Ni3 O17W 91.83(15) . . ?
O11 Ni3 O17W 91.39(14) . . ?
O12 Ni3 O17W 170.64(13) . . ?
N17 Ni3 O17W 93.5(2) . . ?
N14 Ni3 O17W 89.05(18) . . ?
O14 Ni4 N20 91.0(2) . . ?
O14 Ni4 N19 94.68(19) . . ?
N20 Ni4 N19 97.1(2) . . ?
O14 Ni4 O13 79.72(14) . . ?
N20 Ni4 O13 85.8(2) . . ?
N19 Ni4 O13 173.73(19) . . ?
O14 Ni4 N18 89.9(2) . . ?
N20 Ni4 N18 175.7(2) . . ?
N19 Ni4 N18 87.0(2) . . ?
O13 Ni4 N18 90.2(2) . . ?
O14 Ni4 O18W 170.87(15) . . ?
N20 Ni4 O18W 87.50(18) . . ?
N19 Ni4 O18W 94.44(16) . . ?
O13 Ni4 O18W 91.19(15) . . ?
N18 Ni4 O18W 91.00(17) . . ?
O14W Ni5 N51 93.77(16) . . ?
O14W Ni5 N50 88.81(18) . . ?
N51 Ni5 N50 96.2(3) . . ?
O14W Ni5 N27 92.6(2) . . ?
N51 Ni5 N27 91.0(3) . . ?
N50 Ni5 N27 172.5(3) . . ?
O14W Ni5 O9 90.54(14) . . ?
N51 Ni5 O9 175.37(19) . . ?
N50 Ni5 O9 85.6(3) . . ?
N27 Ni5 O9 87.1(2) . . ?
O14W Ni5 O7 169.83(14) . . ?
N51 Ni5 O7 96.34(19) . . ?
N50 Ni5 O7 89.0(2) . . ?
N27 Ni5 O7 88.3(2) . . ?
O9 Ni5 O7 79.39(15) . . ?
O6 Ni6 O5 80.64(15) . . ?
O6 Ni6 N11 88.2(2) . . ?
O5 Ni6 N11 93.5(2) . . ?
O6 Ni6 N10 87.8(2) . . ?
O5 Ni6 N10 91.2(2) . . ?
N11 Ni6 N10 173.3(3) . . ?
O6 Ni6 N12 175.6(2) . . ?
O5 Ni6 N12 96.1(2) . . ?
N11 Ni6 N12 95.0(3) . . ?
N10 Ni6 N12 89.3(3) . . ?
O6 Ni6 O13W 87.50(14) . . ?
O5 Ni6 O13W 167.61(14) . . ?
N11 Ni6 O13W 89.72(19) . . ?
N10 Ni6 O13W 84.76(19) . . ?
N12 Ni6 O13W 95.5(2) . . ?
N21 Ni7 O18 95.3(3) . . ?
N21 Ni7 N24 93.9(3) . . ?
O18 Ni7 N24 88.5(2) . . ?
N21 Ni7 N23 95.2(4) . . ?
O18 Ni7 N23 168.6(3) . . ?
N24 Ni7 N23 95.2(3) . . ?
N21 Ni7 O17 91.9(2) . . ?
O18 Ni7 O17 79.63(15) . . ?
N24 Ni7 O17 167.2(2) . . ?
N23 Ni7 O17 95.6(3) . . ?
N21 Ni7 O16W 179.6(3) . . ?
O18 Ni7 O16W 84.95(17) . . ?
N24 Ni7 O16W 86.33(19) . . ?
N23 Ni7 O16W 84.5(3) . . ?
O17 Ni7 O16W 87.91(14) . . ?
N26 Ni8 N54 95.7(3) . . ?
N26 Ni8 O3 94.8(2) . . ?
N54 Ni8 O3 168.3(2) . . ?
N26 Ni8 O2 172.4(2) . . ?
N54 Ni8 O2 89.3(2) . . ?
O3 Ni8 O2 79.81(15) . . ?
N26 Ni8 N53 93.2(3) . . ?
N54 Ni8 N53 96.5(2) . . ?
O3 Ni8 N53 88.2(2) . . ?
O2 Ni8 N53 91.9(2) . . ?
N26 Ni8 O15W 89.2(2) . . ?
N54 Ni8 O15W 86.49(19) . . ?
O3 Ni8 O15W 88.41(13) . . ?
O2 Ni8 O15W 85.31(14) . . ?
N53 Ni8 O15W 175.94(18) . . ?
C2 O1 Ni2 112.4(2) . . ?
C2 O2 Ni8 113.6(3) . . ?
C1 O3 Ni8 112.2(2) . . ?
C4 O4 Ni2 113.5(2) . . ?
C4 O5 Ni6 113.3(2) . . ?
C3 O6 Ni6 112.5(2) . . ?
C5 O7 Ni5 112.7(2) . . ?
C6 O8 Ni2 113.4(3) . . ?
C6 O9 Ni5 113.9(3) . . ?
C10 O10 Ni1 113.1(2) . . ?
C10 O11 Ni3 113.6(2) . . ?
C9 O12 Ni3 112.4(2) . . ?
C7 O13 Ni4 112.0(2) . . ?
C8 O14 Ni4 113.2(2) . . ?
C8 O15 Ni1 114.3(2) . . ?
C12 O16 Ni1 113.0(2) . . ?
C12 O17 Ni7 111.4(2) . . ?
C11 O18 Ni7 112.0(2) . . ?
C1 N1 C13 119.8(3) . . ?
C1 N1 Ni2 113.9(2) . . ?
C13 N1 Ni2 126.1(2) . . ?
C5 N2 C24 120.1(3) . . ?
C5 N2 Ni2 114.8(3) . . ?
C24 N2 Ni2 124.7(3) . . ?
C3 N3 C21 117.9(3) . . ?
C3 N3 Ni2 115.0(2) . . ?
C21 N3 Ni2 126.8(3) . . ?
C7 N4 C15 118.1(3) . . ?
C7 N4 Ni1 114.3(2) . . ?
C15 N4 Ni1 127.4(2) . . ?
C9 N5 C19 119.0(3) . . ?
C9 N5 Ni1 114.8(2) . . ?
C19 N5 Ni1 126.1(2) . . ?
C11 N6 C26 116.9(3) . . ?
C11 N6 Ni1 115.3(2) . . ?
C26 N6 Ni1 127.7(2) . . ?
C47 N10 Ni6 116.1(4) . . ?
C49 N11 Ni6 122.8(5) . . ?
C70 N12 C56 108.2(11) . . ?
C70 N12 Ni6 115.7(6) . . ?
C56 N12 Ni6 113.1(3) . . ?
C55 N14 Ni3 122.7(5) . . ?
C52 N15 Ni3 121.5(5) . . ?
C54 N17 C50 113.9(7) . . ?
C54 N17 Ni3 118.6(4) . . ?
C50 N17 Ni3 118.0(5) . . ?
C33 N19 C63 109.7(5) . . ?
C33 N19 Ni4 113.3(3) . . ?
C63 N19 Ni4 114.0(4) . . ?
C57 N24 Ni7 122.7(4) . . ?
C40 N27 Ni5 123.3(5) . . ?
C31 N18 Ni4 115.1(3) . . ?
C34 N20 Ni4 122.4(4) . . ?
C60 N21 Ni7 115.6(6) . . ?
C59 N23 C58 110.2(7) . . ?
C59 N23 Ni7 115.5(5) . . ?
C58 N23 Ni7 116.6(5) . . ?
C36 N26 Ni8 116.4(4) . . ?
C44 N50 Ni5 122.4(5) . . ?
C42 N51 C43 109.9(6) . . ?
C42 N51 Ni5 112.4(3) . . ?
C43 N51 Ni5 112.8(4) . . ?
C62 N53 C61 111.9(7) . . ?
C62 N53 Ni8 115.3(4) . . ?
C61 N53 Ni8 118.3(4) . . ?
C45 N54 Ni8 121.3(4) . . ?
O3 C1 N1 128.6(4) . . ?
O3 C1 C2 117.9(4) . . ?
N1 C1 C2 113.5(4) . . ?
O1 C2 O2 125.2(4) . . ?
O1 C2 C1 119.5(4) . . ?
O2 C2 C1 115.2(5) . . ?
O6 C3 N3 128.0(4) . . ?
O6 C3 C4 117.0(4) . . ?
N3 C3 C4 115.0(4) . . ?
O4 C4 O5 126.2(4) . . ?
O4 C4 C3 117.3(4) . . ?
O5 C4 C3 116.5(4) . . ?
N2 C5 O7 129.1(4) . . ?
N2 C5 C6 114.3(4) . . ?
O7 C5 C6 116.6(4) . . ?
O9 C6 O8 124.8(4) . . ?
O9 C6 C5 117.4(4) . . ?
O8 C6 C5 117.8(4) . . ?
O13 C7 N4 129.1(4) . . ?
O13 C7 C8 116.3(4) . . ?
N4 C7 C8 114.6(4) . . ?
O14 C8 O15 125.0(4) . . ?
O14 C8 C7 117.4(4) . . ?
O15 C8 C7 117.6(4) . . ?
O12 C9 N5 128.4(4) . . ?
O12 C9 C10 117.2(4) . . ?
N5 C9 C10 114.3(4) . . ?
O11 C10 O10 124.9(4) . . ?
O11 C10 C9 116.9(4) . . ?
O10 C10 C9 118.2(4) . . ?
O18 C11 N6 128.4(4) . . ?
O18 C11 C12 116.8(4) . . ?
N6 C11 C12 114.8(4) . . ?
O16 C12 O17 126.3(4) . . ?
O16 C12 C11 117.5(4) . . ?
O17 C12 C11 116.2(4) . . ?
C14 C13 C18 119.3(4) . . ?
C14 C13 N1 119.5(4) . . ?
C18 C13 N1 121.0(4) . . ?
C15 C14 C13 120.9(4) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 N4 119.3(4) . . ?
C16 C15 N4 120.8(4) . . ?
C17 C16 C15 119.4(4) . . ?
C16 C17 C18 121.2(4) . . ?
C17 C18 C13 119.4(4) . . ?
C23 C19 C20 119.9(4) . . ?
C23 C19 N5 121.1(4) . . ?
C20 C19 N5 118.8(4) . . ?
C21 C20 C19 120.5(4) . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 N3 120.5(4) . . ?
C20 C21 N3 119.6(4) . . ?
C27 C22 C21 119.6(5) . . ?
C19 C23 C27 119.2(5) . . ?
C28 C24 C25 119.3(4) . . ?
C28 C24 N2 120.8(4) . . ?
C25 C24 N2 119.7(4) . . ?
C26 C25 C24 120.3(4) . . ?
C25 C26 C30 120.4(4) . . ?
C25 C26 N6 118.8(4) . . ?
C30 C26 N6 120.7(4) . . ?
C22 C27 C23 121.1(5) . . ?
C29 C28 C24 119.9(5) . . ?
C28 C29 C30 120.5(5) . . ?
C26 C30 C29 119.4(5) . . ?
N18 C31 C32 110.5(6) . . ?
C33 C32 C31 115.1(6) . . ?
N19 C33 C32 114.5(6) . . ?
N20 C34 C35 114.4(7) . . ?
C63 C35 C34 113.9(9) . . ?
C37 C36 N26 113.0(7) . . ?
C36 C37 C62 118.3(8) . . ?
N27 C40 C41 115.4(8) . . ?
C40 C41 C42 113.2(8) . . ?
C41 C42 N51 114.5(7) . . ?
C64 C43 N51 114.4(7) . . ?
N50 C44 C64 112.3(7) . . ?
N54 C45 C46 119.2(8) . . ?
C61 C46 C45 118.7(10) . . ?
C48 C47 N10 110.1(7) . . ?
C56 C48 C47 117.0(8) . . ?
C71 C49 N11 110.8(9) . . ?
C51 C50 N17 119.1(7) . . ?
C55 C51 C50 120.8(10) . . ?
C53 C52 N15 120.0(8) . . ?
C54 C53 C52 123.5(9) . . ?
N17 C54 C53 120.4(8) . . ?
C51 C55 N14 116.0(10) . . ?
C48 C56 N12 115.0(8) . . ?
C72 C57 N24 116.0(8) . . ?
C72 C58 N23 120.6(10) . . ?
N23 C59 C73 113.1(9) . . ?
C73 C60 N21 113.2(9) . . ?
C46 C61 N53 119.4(9) . . ?
N53 C62 C37 113.4(7) . . ?
C35 C63 N19 114.6(8) . . ?
C44 C64 C43 113.8(8) . . ?
C71 C70 N12 128.1(12) . . ?
C70 C71 C49 139.8(13) . . ?
C58 C72 C57 126.1(16) . . ?
C60 C73 C59 117.2(10) . . ?
O13A Cl1 O11A 102.8(12) . . ?
O13A Cl1 O12A 113.3(9) . . ?
O11A Cl1 O12A 110.1(9) . . ?
O13A Cl1 O14A 116.9(8) . . ?
O11A Cl1 O14A 102.0(9) . . ?
O12A Cl1 O14A 110.6(6) . . ?
O21A Cl2 O23A 115.1(6) . . ?
O21A Cl2 O22A 115.7(7) . . ?
O23A Cl2 O22A 112.9(7) . . ?
O21A Cl2 O24A 103.4(7) . . ?
O23A Cl2 O24A 106.9(6) . . ?
O22A Cl2 O24A 100.9(7) . . ?
O32A Cl3 O31A 112.3(8) . . ?
O32A Cl3 O33A 115.3(8) . . ?
O31A Cl3 O33A 114.5(8) . . ?
O32A Cl3 O34A 111.0(12) . . ?
O31A Cl3 O34A 98.3(11) . . ?
O33A Cl3 O34A 103.7(9) . . ?
O43A Cl4 O41A 105.7(17) . . ?
O43A Cl4 O42A 121(2) . . ?
O41A Cl4 O42A 119.4(19) . . ?
O43A Cl4 O44A 93.4(16) . . ?
O41A Cl4 O44A 113.0(9) . . ?
O42A Cl4 O44A 101.1(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 2.073(4) . ?
Ni1 N6 2.083(4) . ?
Ni1 O15 2.086(3) . ?
Ni1 O10 2.097(3) . ?
Ni1 N4 2.102(4) . ?
Ni1 O16 2.139(3) . ?
Ni2 N3 2.058(4) . ?
Ni2 N1 2.074(4) . ?
Ni2 N2 2.076(4) . ?
Ni2 O1 2.081(4) . ?
Ni2 O8 2.093(4) . ?
Ni2 O4 2.110(4) . ?
Ni3 N15 2.081(5) . ?
Ni3 O11 2.093(4) . ?
Ni3 O12 2.100(3) . ?
Ni3 N17 2.106(5) . ?
Ni3 N14 2.104(5) . ?
Ni3 O17W 2.126(4) . ?
Ni4 O14 2.073(4) . ?
Ni4 N20 2.085(6) . ?
Ni4 N19 2.100(5) . ?
Ni4 O13 2.106(4) . ?
Ni4 N18 2.105(6) . ?
Ni4 O18W 2.146(5) . ?
Ni5 O14W 2.085(4) . ?
Ni5 N51 2.103(5) . ?
Ni5 N50 2.106(6) . ?
Ni5 N27 2.105(6) . ?
Ni5 O9 2.107(4) . ?
Ni5 O7 2.109(4) . ?
Ni6 O6 2.071(4) . ?
Ni6 O5 2.081(4) . ?
Ni6 N11 2.088(6) . ?
Ni6 N10 2.098(6) . ?
Ni6 N12 2.099(5) . ?
Ni6 O13W 2.177(5) . ?
Ni7 N21 2.025(7) . ?
Ni7 O18 2.045(4) . ?
Ni7 N24 2.096(6) . ?
Ni7 N23 2.099(7) . ?
Ni7 O17 2.144(4) . ?
Ni7 O16W 2.160(5) . ?
Ni8 N26 2.052(6) . ?
Ni8 N54 2.083(5) . ?
Ni8 O3 2.088(4) . ?
Ni8 O2 2.089(5) . ?
Ni8 N53 2.098(6) . ?
Ni8 O15W 2.180(5) . ?
O1 C2 1.232(6) . ?
O2 C2 1.264(5) . ?
O3 C1 1.275(5) . ?
O4 C4 1.244(5) . ?
O5 C4 1.259(5) . ?
O6 C3 1.280(5) . ?
O7 C5 1.284(5) . ?
O8 C6 1.254(5) . ?
O9 C6 1.243(6) . ?
O10 C10 1.261(5) . ?
O11 C10 1.256(5) . ?
O12 C9 1.276(5) . ?
O13 C7 1.279(5) . ?
O14 C8 1.249(5) . ?
O15 C8 1.258(5) . ?
O16 C12 1.249(5) . ?
O17 C12 1.256(5) . ?
O18 C11 1.282(5) . ?
N1 C1 1.298(5) . ?
N1 C13 1.423(4) . ?
N2 C5 1.283(5) . ?
N2 C24 1.426(5) . ?
N3 C3 1.284(5) . ?
N3 C21 1.418(5) . ?
N4 C7 1.291(5) . ?
N4 C15 1.427(4) . ?
N5 C9 1.293(5) . ?
N5 C19 1.416(5) . ?
N6 C11 1.288(5) . ?
N6 C26 1.425(4) . ?
N10 C47 1.505(9) . ?
N11 C49 1.481(10) . ?
N12 C70 1.461(13) . ?
N12 C56 1.504(11) . ?
N14 C55 1.472(10) . ?
N15 C52 1.447(10) . ?
N17 C54 1.389(10) . ?
N17 C50 1.474(11) . ?
N19 C33 1.470(8) . ?
N19 C63 1.497(10) . ?
N24 C57 1.481(9) . ?
N27 C40 1.417(11) . ?
N18 C31 1.478(8) . ?
N20 C34 1.480(9) . ?
N21 C60 1.527(11) . ?
N23 C59 1.468(11) . ?
N23 C58 1.480(11) . ?
N26 C36 1.501(9) . ?
N50 C44 1.471(10) . ?
N51 C42 1.513(9) . ?
N51 C43 1.514(9) . ?
N53 C62 1.461(9) . ?
N53 C61 1.464(11) . ?
N54 C45 1.389(9) . ?
C1 C2 1.538(7) . ?
C3 C4 1.544(7) . ?
C5 C6 1.545(7) . ?
C7 C8 1.533(6) . ?
C9 C10 1.533(7) . ?
C11 C12 1.541(6) . ?
C13 C14 1.391(6) . ?
C13 C18 1.409(7) . ?
C14 C15 1.392(6) . ?
C15 C16 1.399(7) . ?
C16 C17 1.387(7) . ?
C17 C18 1.391(7) . ?
C19 C23 1.387(7) . ?
C19 C20 1.397(6) . ?
C20 C21 1.392(7) . ?
C21 C22 1.389(7) . ?
C22 C27 1.387(8) . ?
C23 C27 1.395(8) . ?
C24 C28 1.390(7) . ?
C24 C25 1.399(6) . ?
C25 C26 1.382(7) . ?
C26 C30 1.383(7) . ?
C28 C29 1.388(8) . ?
C29 C30 1.393(7) . ?
C31 C32 1.502(13) . ?
C32 C33 1.486(12) . ?
C34 C35 1.542(15) . ?
C35 C63 1.445(15) . ?
C36 C37 1.499(14) . ?
C37 C62 1.504(15) . ?
C40 C41 1.478(15) . ?
C41 C42 1.474(15) . ?
C43 C64 1.481(16) . ?
C44 C64 1.494(15) . ?
C45 C46 1.476(15) . ?
C46 C61 1.462(14) . ?
C47 C48 1.501(14) . ?
C48 C56 1.472(16) . ?
C49 C71 1.49(2) . ?
C50 C51 1.481(16) . ?
C51 C55 1.409(17) . ?
C52 C53 1.435(15) . ?
C53 C54 1.432(16) . ?
C57 C72 1.413(17) . ?
C58 C72 1.35(2) . ?
C59 C73 1.512(19) . ?
C60 C73 1.476(19) . ?
C70 C71 1.21(2) . ?
Cl1 O13A 1.327(10) . ?
Cl1 O11A 1.368(10) . ?
Cl1 O12A 1.369(8) . ?
Cl1 O14A 1.372(8) . ?
Cl2 O21A 1.342(8) . ?
Cl2 O23A 1.395(8) . ?
Cl2 O22A 1.440(11) . ?
Cl2 O24A 1.475(9) . ?
Cl3 O32A 1.323(10) . ?
Cl3 O31A 1.388(10) . ?
Cl3 O33A 1.394(11) . ?
Cl3 O34A 1.425(15) . ?
Cl4 O43A 1.328(19) . ?
Cl4 O41A 1.334(12) . ?
Cl4 O42A 1.39(2) . ?
Cl4 O44A 1.888(18) . ?
