#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306017.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_4306017
loop_
_publ_author_name
'Katarzyna Rudzka'
'Atta M. Arif'
'Lisa M. Berreau'
_publ_section_title
;
A Trinuclear Nickel(II) Enediolate Complex: Synthesis, Characterization,
and O2 Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10832
_journal_page_last               10840
_journal_paper_doi               10.1021/ic800947z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C100 H94 N10 Ni3 O6,2(Cl O4),3(C2 H3 N),2(C4 H10 O)'
_chemical_formula_sum            'C114 H123 Cl2 N13 Ni3 O16'
_chemical_formula_weight         2178.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.160(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4466(8)
_cell_length_b                   18.6303(7)
_cell_length_c                   23.8127(7)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.018
_cell_volume                     10782.8(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17358
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.8669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long needle'
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+22.8547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                6130
_reflns_number_total             9891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800947z_si_002_1.cif
_cod_data_source_block           usu142
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               4306017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.05926(2) 0.32887(3) 0.11315(2) 0.03137(15) Uani 1 1 d . B .
Ni2 Ni 0.0000 0.30444(4) 0.2500 0.03065(19) Uani 1 2 d S . .
Cl1 Cl 0.36330(7) 0.13416(9) 0.24385(6) 0.0712(5) Uani 1 1 d . . .
O1 O 0.01144(11) 0.25658(14) 0.07060(11) 0.0324(6) Uani 1 1 d . . .
O2 O 0.00755(10) 0.30362(14) 0.17292(10) 0.0298(6) Uani 1 1 d . . .
O3 O -0.07516(11) 0.30044(15) 0.22838(10) 0.0334(6) Uani 1 1 d . . .
O4 O 0.42000(16) 0.1190(2) 0.24902(16) 0.0740(11) Uani 1 1 d . A .
O5 O 0.35318(15) 0.20172(19) 0.26804(16) 0.0674(10) Uani 1 1 d . A .
O6 O 0.3332(2) 0.1204(3) 0.1900(2) 0.059(2) Uani 0.679(8) 1 d P A 1
O7 O 0.3401(2) 0.0776(3) 0.2832(2) 0.076(2) Uani 0.679(8) 1 d P A 1
O6A O 0.3736(6) 0.1754(8) 0.1807(4) 0.080(5) Uani 0.321(8) 1 d P A 2
O7A O 0.3252(11) 0.1025(15) 0.2264(13) 0.174(11) Uiso 0.321(8) 1 d P A 2
N1 N 0.0952(2) 0.2468(3) -0.0029(2) 0.0774(16) Uani 1 1 d D . .
H1 H 0.0671(15) 0.242(3) 0.0161(19) 0.066(16) Uiso 1 1 d D . .
N2 N 0.11156(14) 0.35008(19) 0.04965(14) 0.0379(9) Uani 1 1 d . . .
N3 N 0.09912(14) 0.41542(18) 0.15062(13) 0.0363(8) Uani 1 1 d . . .
N4 N -0.00285(14) 0.42402(18) 0.09604(14) 0.0351(8) Uani 1 1 d . . .
N5 N 0.13051(14) 0.27069(19) 0.15386(14) 0.0371(9) Uani 1 1 d . . .
C1 C 0.1082(4) 0.2258(5) -0.1234(4) 0.066(3) Uani 0.597(6) 1 d PD B 1
H1A H 0.0912 0.2146 -0.1615 0.100 Uiso 0.597(6) 1 calc PR B 1
H1B H 0.1481 0.2310 -0.1239 0.100 Uiso 0.597(6) 1 calc PR B 1
H1C H 0.0929 0.2707 -0.1104 0.100 Uiso 0.597(6) 1 calc PR B 1
C2 C 0.1142(9) 0.0944(9) -0.1055(6) 0.095(6) Uani 0.597(6) 1 d PD B 1
H2A H 0.0925 0.0882 -0.1422 0.142 Uiso 0.597(6) 1 calc PR B 1
H2B H 0.1102 0.0519 -0.0821 0.142 Uiso 0.597(6) 1 calc PR B 1
H2C H 0.1531 0.1008 -0.1111 0.142 Uiso 0.597(6) 1 calc PR B 1
C3 C 0.0303(3) 0.1611(4) -0.0861(4) 0.059(3) Uani 0.597(6) 1 d PD B 1
H3A H 0.0169 0.1466 -0.1247 0.089 Uiso 0.597(6) 1 calc PR B 1
H3B H 0.0188 0.2105 -0.0796 0.089 Uiso 0.597(6) 1 calc PR B 1
H3C H 0.0151 0.1290 -0.0592 0.089 Uiso 0.597(6) 1 calc PR B 1
C4 C 0.0951(2) 0.1566(4) -0.0778(3) 0.092(2) Uani 1 1 d D . .
C5 C 0.1198(4) 0.1787(4) -0.0235(3) 0.055(2) Uani 0.597(6) 1 d PD B 1
H5A H 0.1597 0.1863 -0.0254 0.065 Uiso 0.597(6) 1 calc PR B 1
H5B H 0.1156 0.1399 0.0041 0.065 Uiso 0.597(6) 1 calc PR B 1
C1A C 0.1553(5) 0.1322(7) -0.0389(5) 0.061(4) Uani 0.403(6) 1 d PD B 2
H1A1 H 0.1644 0.0825 -0.0480 0.091 Uiso 0.403(6) 1 calc PR B 2
H1A2 H 0.1510 0.1358 0.0014 0.091 Uiso 0.403(6) 1 calc PR B 2
H1A3 H 0.1850 0.1641 -0.0480 0.091 Uiso 0.403(6) 1 calc PR B 2
C2A C 0.0988(11) 0.1118(12) -0.1281(7) 0.069(6) Uani 0.403(6) 1 d PD B 2
H2A1 H 0.1133 0.0644 -0.1165 0.104 Uiso 0.403(6) 1 calc PR B 2
H2A2 H 0.1235 0.1347 -0.1525 0.104 Uiso 0.403(6) 1 calc PR B 2
H2A3 H 0.0622 0.1065 -0.1488 0.104 Uiso 0.403(6) 1 calc PR B 2
C3A C 0.0576(6) 0.1020(7) -0.0382(5) 0.063(4) Uani 0.403(6) 1 d PD B 2
H3A1 H 0.0676 0.0518 -0.0438 0.094 Uiso 0.403(6) 1 calc PR B 2
H3A2 H 0.0182 0.1086 -0.0499 0.094 Uiso 0.403(6) 1 calc PR B 2
H3A3 H 0.0655 0.1144 0.0019 0.094 Uiso 0.403(6) 1 calc PR B 2
C5A C 0.0818(5) 0.2230(6) -0.0672(4) 0.051(4) Uani 0.403(6) 1 d PD B 2
H5A1 H 0.0419 0.2293 -0.0783 0.061 Uiso 0.403(6) 1 calc PR B 2
H5A2 H 0.1015 0.2554 -0.0911 0.061 Uiso 0.403(6) 1 calc PR B 2
C6 C 0.1271(2) 0.3055(3) 0.0092(2) 0.0545(13) Uani 1 1 d D B .
C7 C 0.1739(2) 0.3209(3) -0.0183(2) 0.0688(16) Uani 1 1 d . . .
H7 H 0.1850 0.2899 -0.0467 0.083 Uiso 1 1 calc R B .
C8 C 0.2030 0.3819(3) -0.0030 0.0622(15) Uani 1 1 d . B .
H8 H 0.2354 0.3922 -0.0202 0.075 Uiso 1 1 calc R . .
C9 C 0.18690(19) 0.4281(3) 0.03607(19) 0.0492(12) Uani 1 1 d . . .
H9 H 0.2067 0.4711 0.0454 0.059 Uiso 1 1 calc R B .
C10 C 0.14123(18) 0.4106(2) 0.06165(17) 0.0397(11) Uani 1 1 d . B .
C11 C 0.11903(19) 0.4586(2) 0.10420(17) 0.0420(11) Uani 1 1 d . B .
H11A H 0.1482 0.4919 0.1201 0.050 Uiso 1 1 calc R . .
H11B H 0.0883 0.4875 0.0856 0.050 Uiso 1 1 calc R . .
C12 C 0.05903(19) 0.4564(2) 0.17991(17) 0.0424(11) Uani 1 1 d . B .
H12A H 0.0741 0.5046 0.1897 0.051 Uiso 1 1 calc R . .
H12B H 0.0530 0.4315 0.2155 0.051 Uiso 1 1 calc R . .
C13 C 0.00508(19) 0.4640(2) 0.14389(17) 0.0392(11) Uani 1 1 d . B .
C14 C -0.0340(2) 0.5107(2) 0.1607(2) 0.0490(12) Uani 1 1 d . . .
H14 H -0.0267 0.5377 0.1946 0.059 Uiso 1 1 calc R B .
C15 C -0.0834(2) 0.5176(3) 0.1278(2) 0.0550(13) Uani 1 1 d . B .
H15 H -0.1115 0.5475 0.1395 0.066 Uiso 1 1 calc R . .
C16 C -0.09155(19) 0.4802(3) 0.0774(2) 0.0472(12) Uani 1 1 d . . .
H16 H -0.1249 0.4856 0.0533 0.057 Uiso 1 1 calc R B .
C17 C -0.05039(18) 0.4343(2) 0.06213(18) 0.0392(10) Uani 1 1 d . B .
C18 C -0.05677(19) 0.3998(2) 0.00516(18) 0.0393(10) Uani 1 1 d . . .
C19 C -0.01091(19) 0.3880(2) -0.02367(17) 0.0405(11) Uani 1 1 d . B .
H19 H 0.0248 0.3988 -0.0058 0.049 Uiso 1 1 calc R . .
C20 C -0.0168(2) 0.3606(2) -0.07847(18) 0.0507(13) Uani 1 1 d . . .
H20 H 0.0148 0.3523 -0.0975 0.061 Uiso 1 1 calc R B .
C21 C -0.0681(3) 0.3455(3) -0.1050(2) 0.0582(14) Uani 1 1 d . B .
H21 H -0.0720 0.3273 -0.1425 0.070 Uiso 1 1 calc R . .
C22 C -0.1138(2) 0.3568(3) -0.0774(2) 0.0581(14) Uani 1 1 d . . .
H22 H -0.1493 0.3462 -0.0958 0.070 Uiso 1 1 calc R B .
C23 C -0.1086(2) 0.3838(2) -0.0223(2) 0.0489(12) Uani 1 1 d . B .
H23 H -0.1405 0.3913 -0.0036 0.059 Uiso 1 1 calc R . .
C24 C 0.14626(19) 0.3900(3) 0.18975(19) 0.0467(12) Uani 1 1 d . B .
H24A H 0.1343 0.3842 0.2279 0.056 Uiso 1 1 calc R . .
H24B H 0.1757 0.4268 0.1922 0.056 Uiso 1 1 calc R . .
C25 C 0.16877(18) 0.3209(3) 0.17153(18) 0.0453(12) Uani 1 1 d . B .
C26 C 0.2242(2) 0.3064(4) 0.1760(2) 0.0683(17) Uani 1 1 d . . .
H26 H 0.2503 0.3430 0.1869 0.082 Uiso 1 1 calc R B .
C27 C 0.2418(2) 0.2379(4) 0.1643(3) 0.086(2) Uani 1 1 d . B .
H27 H 0.2799 0.2272 0.1661 0.104 Uiso 1 1 calc R . .
C28 C 0.2028(2) 0.1850(3) 0.1499(3) 0.0702(17) Uani 1 1 d . . .
H28 H 0.2142 0.1375 0.1427 0.084 Uiso 1 1 calc R B .
C29 C 0.14749(19) 0.2016(3) 0.14606(18) 0.0463(12) Uani 1 1 d . B .
C30 C 0.1040(2) 0.1449(2) 0.13920(18) 0.0456(12) Uani 1 1 d . . .
C31 C 0.1097(3) 0.0856(3) 0.1049(2) 0.0627(15) Uani 1 1 d . B .
H31 H 0.1405 0.0817 0.0839 0.075 Uiso 1 1 calc R . .
C32 C 0.0693(3) 0.0314(3) 0.1015(3) 0.0751(18) Uani 1 1 d . . .
H32 H 0.0716 -0.0078 0.0763 0.090 Uiso 1 1 calc R B .
C33 C 0.0269(3) 0.0351(3) 0.1343(3) 0.0750(17) Uani 1 1 d . B .
H33 H 0.0005 -0.0024 0.1326 0.090 Uiso 1 1 calc R . .
C34 C 0.0220 0.0928(3) 0.1700 0.0594(14) Uani 1 1 d . . .
H34 H -0.0074 0.0950 0.1930 0.071 Uiso 1 1 calc R B .
C35 C 0.06068(19) 0.1475(3) 0.1717(2) 0.0460(12) Uani 1 1 d . B .
H35 H 0.0572 0.1876 0.1958 0.055 Uiso 1 1 calc R . .
C36 C -0.03392(17) 0.2445(2) 0.09185(16) 0.0315(9) Uani 1 1 d . . .
C37 C -0.04009(16) 0.2752(2) 0.14532(16) 0.0299(9) Uani 1 1 d . . .
C38 C -0.08542(16) 0.2811(2) 0.17540(16) 0.0315(9) Uani 1 1 d . . .
C39 C -0.07364(17) 0.1959(2) 0.05987(16) 0.0325(9) Uani 1 1 d . . .
C40 C -0.10371(18) 0.1445(2) 0.0857(2) 0.0411(11) Uani 1 1 d . . .
H40 H -0.0997 0.1404 0.1256 0.049 Uiso 1 1 calc R . .
C41 C -0.1394(2) 0.0992(2) 0.0534(2) 0.0550(13) Uani 1 1 d . . .
H41 H -0.1600 0.0642 0.0713 0.066 Uiso 1 1 calc R . .
C42 C -0.1451(2) 0.1050(3) -0.0049(2) 0.0640(15) Uani 1 1 d . . .
H42 H -0.1701 0.0745 -0.0269 0.077 Uiso 1 1 calc R . .
C43 C -0.1150(2) 0.1544(3) -0.0310(2) 0.0560(14) Uani 1 1 d . . .
H43 H -0.1188 0.1578 -0.0711 0.067 Uiso 1 1 calc R . .
C44 C -0.07895(18) 0.1994(2) 0.00102(18) 0.0422(11) Uani 1 1 d . . .
H44 H -0.0576 0.2329 -0.0173 0.051 Uiso 1 1 calc R . .
C45 C -0.14430(16) 0.2736(2) 0.15414(17) 0.0333(9) Uani 1 1 d . . .
C46 C -0.18059(18) 0.2459(2) 0.1898(2) 0.0422(11) Uani 1 1 d . . .
H46 H -0.1673 0.2302 0.2268 0.051 Uiso 1 1 calc R . .
C47 C -0.2364(2) 0.2413(3) 0.1714(2) 0.0560(14) Uani 1 1 d . . .
H47 H -0.2611 0.2218 0.1955 0.067 Uiso 1 1 calc R . .
C48 C -0.2560(2) 0.2651(3) 0.1176(3) 0.0588(14) Uani 1 1 d . . .
H48 H -0.2941 0.2621 0.1052 0.071 Uiso 1 1 calc R . .
C49 C -0.2198(2) 0.2934(3) 0.0821(2) 0.0508(12) Uani 1 1 d . . .
H49 H -0.2333 0.3100 0.0454 0.061 Uiso 1 1 calc R . .
C50 C -0.16467(17) 0.2974(2) 0.10018(18) 0.0389(10) Uani 1 1 d . . .
H50 H -0.1400 0.3165 0.0758 0.047 Uiso 1 1 calc R . .
N6 N 0.2566(2) 0.4996(3) 0.4143(2) 0.0810(16) Uani 1 1 d . . .
C51 C 0.2379(2) 0.4770(3) 0.3722(2) 0.0542(13) Uani 1 1 d . . .
C52 C 0.2140(2) 0.4501(3) 0.3183(2) 0.0579(14) Uani 1 1 d . . .
H52A H 0.1877 0.4852 0.3007 0.087 Uiso 1 1 calc R . .
H52B H 0.1950 0.4047 0.3238 0.087 Uiso 1 1 calc R . .
H52C H 0.2432 0.4421 0.2938 0.087 Uiso 1 1 calc R . .
N7 N 0.5000 0.3992(8) 0.2500 0.159(5) Uani 1 2 d S . .
C53 C 0.5000 0.3368(10) 0.2500 0.108(4) Uani 1 2 d S . .
C54 C 0.5000 0.2596(7) 0.2500 0.165(7) Uani 1 2 d S . .
H54A H 0.4620 0.2421 0.2441 0.247 Uiso 0.50 1 calc PR . .
H54B H 0.5175 0.2421 0.2864 0.247 Uiso 0.50 1 calc PR . .
H54C H 0.5205 0.2421 0.2196 0.247 Uiso 0.50 1 calc PR . .
O8 O 0.31566(17) 0.4657(2) 0.22979(18) 0.0802(12) Uani 1 1 d . . .
C55 C 0.3609(3) 0.3790(4) 0.2939(3) 0.101(2) Uani 1 1 d . . .
H55A H 0.3331 0.3764 0.3205 0.151 Uiso 1 1 calc R . .
H55B H 0.3970 0.3664 0.3134 0.151 Uiso 1 1 calc R . .
H55C H 0.3514 0.3453 0.2628 0.151 Uiso 1 1 calc R . .
C56 C 0.3629(3) 0.4548(4) 0.2706(3) 0.101(2) Uani 1 1 d . . .
H56A H 0.3626 0.4901 0.3017 0.121 Uiso 1 1 calc R . .
H56B H 0.3971 0.4617 0.2525 0.121 Uiso 1 1 calc R . .
C57 C 0.3149(3) 0.5354(3) 0.2051(3) 0.086(2) Uani 1 1 d . . .
H57A H 0.3498 0.5447 0.1889 0.103 Uiso 1 1 calc R . .
H57B H 0.3101 0.5725 0.2339 0.103 Uiso 1 1 calc R . .
C58 C 0.2684(3) 0.5370(4) 0.1605(3) 0.111(3) Uani 1 1 d . . .
H58A H 0.2676 0.4922 0.1388 0.167 Uiso 1 1 calc R . .
H58B H 0.2728 0.5777 0.1352 0.167 Uiso 1 1 calc R . .
H58C H 0.2339 0.5422 0.1776 0.167 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N3 170.32(13) . . ?
O1 Ni1 O2 80.00(10) . . ?
N3 Ni1 O2 100.27(12) . . ?
O1 Ni1 N2 97.44(12) . . ?
N3 Ni1 N2 82.43(13) . . ?
O2 Ni1 N2 177.24(13) . . ?
O1 Ni1 N5 106.66(13) . . ?
N3 Ni1 N5 82.97(14) . . ?
O2 Ni1 N5 95.69(11) . . ?
N2 Ni1 N5 84.03(13) . . ?
O1 Ni1 N4 95.13(11) . . ?
N3 Ni1 N4 75.40(13) . . ?
O2 Ni1 N4 81.86(11) . . ?
N2 Ni1 N4 99.46(12) . . ?
N5 Ni1 N4 157.36(13) . . ?
O3 Ni2 O3 175.39(18) 2 . ?
O3 Ni2 O2 94.20(11) 2 . ?
O3 Ni2 O2 85.77(11) . . ?
O3 Ni2 O2 85.77(11) 2 2 ?
O3 Ni2 O2 94.19(11) . 2 ?
O2 Ni2 O2 179.06(17) . 2 ?
O7A Cl1 O4 133.2(14) . . ?
O7A Cl1 O5 115.9(14) . . ?
O4 Cl1 O5 110.8(3) . . ?
O7A Cl1 O6 42.3(14) . . ?
O4 Cl1 O6 116.7(3) . . ?
O5 Cl1 O6 115.3(3) . . ?
O7A Cl1 O7 62.2(15) . . ?
O4 Cl1 O7 103.4(3) . . ?
O5 Cl1 O7 105.4(3) . . ?
O6 Cl1 O7 103.4(4) . . ?
O7A Cl1 O6A 95.9(15) . . ?
O4 Cl1 O6A 86.0(5) . . ?
O5 Cl1 O6A 90.4(5) . . ?
O6 Cl1 O6A 53.9(5) . . ?
O7 Cl1 O6A 156.8(6) . . ?
C36 O1 Ni1 113.7(2) . . ?
C37 O2 Ni2 107.7(2) . . ?
C37 O2 Ni1 107.9(2) . . ?
Ni2 O2 Ni1 144.34(14) . . ?
C38 O3 Ni2 111.1(2) . . ?
C6 N1 C5 120.4(5) . . ?
C6 N1 C5A 118.9(6) . . ?
C5 N1 C5A 60.1(5) . . ?
C6 N1 H1 116(3) . . ?
C5 N1 H1 117(3) . . ?
C5A N1 H1 112(4) . . ?
C10 N2 C6 118.4(4) . . ?
C10 N2 Ni1 110.8(3) . . ?
C6 N2 Ni1 128.9(3) . . ?
C12 N3 C24 112.3(3) . . ?
C12 N3 C11 111.0(3) . . ?
C24 N3 C11 110.2(3) . . ?
C12 N3 Ni1 107.8(3) . . ?
C24 N3 Ni1 109.0(3) . . ?
C11 N3 Ni1 106.3(2) . . ?
C17 N4 C13 117.3(4) . . ?
C17 N4 Ni1 135.1(3) . . ?
C13 N4 Ni1 103.8(3) . . ?
C25 N5 C29 118.7(4) . . ?
C25 N5 Ni1 106.6(3) . . ?
C29 N5 Ni1 130.0(3) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5A C4 C5 69.1(6) . . ?
C5A C4 C2 161.8(10) . . ?
C5 C4 C2 121.4(9) . . ?
C5A C4 C2A 137.0(11) . . ?
C5 C4 C2A 147.5(11) . . ?
C2 C4 C2A 27.9(9) . . ?
C5A C4 C3 73.0(7) . . ?
C5 C4 C3 114.9(6) . . ?
C2 C4 C3 110.9(11) . . ?
C2A C4 C3 94.4(12) . . ?
C5A C4 C1A 111.3(8) . . ?
C5 C4 C1A 48.1(5) . . ?
C2 C4 C1A 74.3(9) . . ?
C2A C4 C1A 99.4(11) . . ?
C3 C4 C1A 151.0(7) . . ?
C5A C4 C3A 107.2(7) . . ?
C5 C4 C3A 82.7(7) . . ?
C2 C4 C3A 89.7(10) . . ?
C2A C4 C3A 101.2(12) . . ?
C3 C4 C3A 60.8(6) . . ?
C1A C4 C3A 91.4(7) . . ?
C5A C4 C1 59.1(6) . . ?
C5 C4 C1 105.2(6) . . ?
C2 C4 C1 102.7(9) . . ?
C2A C4 C1 83.1(11) . . ?
C3 C4 C1 97.6(6) . . ?
C1A C4 C1 109.2(6) . . ?
C3A C4 C1 158.2(7) . . ?
C4 C5 N1 113.0(6) . . ?
C4 C5 H5A 109.0 . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C4 C1A H1A1 109.5 . . ?
C4 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C4 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C4 C2A H2A1 109.5 . . ?
C4 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C4 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4 C3A H3A1 109.5 . . ?
C4 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C4 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C4 C5A N1 114.7(8) . . ?
C4 C5A H5A1 108.6 . . ?
N1 C5A H5A1 108.6 . . ?
C4 C5A H5A2 108.6 . . ?
N1 C5A H5A2 108.6 . . ?
H5A1 C5A H5A2 107.6 . . ?
N2 C6 N1 116.5(4) . . ?
N2 C6 C7 120.6(5) . . ?
N1 C6 C7 122.8(5) . . ?
C8 C7 C6 118.0(4) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 C11 114.5(4) . . ?
C9 C10 C11 122.1(4) . . ?
N3 C11 C10 110.6(4) . . ?
N3 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C13 111.5(3) . . ?
N3 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 123.2(4) . . ?
N4 C13 C12 117.7(4) . . ?
C14 C13 C12 119.1(4) . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N4 C17 C16 121.8(4) . . ?
N4 C17 C18 118.7(4) . . ?
C16 C17 C18 119.4(4) . . ?
C19 C18 C23 118.3(4) . . ?
C19 C18 C17 120.3(4) . . ?
C23 C18 C17 121.3(4) . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.2(5) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N3 C24 C25 112.4(4) . . ?
N3 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N3 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
N5 C25 C26 121.9(5) . . ?
N5 C25 C24 115.1(4) . . ?
C26 C25 C24 122.8(5) . . ?
C25 C26 C27 119.3(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N5 C29 C28 120.6(5) . . ?
N5 C29 C30 117.1(4) . . ?
C28 C29 C30 122.0(5) . . ?
C35 C30 C31 119.3(5) . . ?
C35 C30 C29 119.6(4) . . ?
C31 C30 C29 120.8(5) . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 119.0(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C30 C35 C34 121.3(4) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
O1 C36 C37 117.5(4) . . ?
O1 C36 C39 116.8(3) . . ?
C37 C36 C39 125.6(4) . . ?
O2 C37 C38 113.8(3) . . ?
O2 C37 C36 114.6(3) . . ?
C38 C37 C36 131.6(4) . . ?
O3 C38 C37 116.0(4) . . ?
O3 C38 C45 115.7(3) . . ?
C37 C38 C45 128.1(4) . . ?
C40 C39 C44 118.6(4) . . ?
C40 C39 C36 123.0(4) . . ?
C44 C39 C36 118.3(4) . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.5(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.8(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C46 C45 C50 119.4(4) . . ?
C46 C45 C38 119.1(4) . . ?
C50 C45 C38 121.4(4) . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.7(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C45 120.8(4) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
N6 C51 C52 178.6(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 180.000(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 O8 C56 112.4(5) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C56 C55 108.8(6) . . ?
O8 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
O8 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O8 C57 C58 107.0(6) . . ?
O8 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
O8 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.988(3) . ?
Ni1 N3 2.039(3) . ?
Ni1 O2 2.057(3) . ?
Ni1 N2 2.119(3) . ?
Ni1 N5 2.188(3) . ?
Ni1 N4 2.341(3) . ?
Ni2 O3 1.856(3) 2 ?
Ni2 O3 1.856(3) . ?
Ni2 O2 1.864(2) . ?
Ni2 O2 1.864(2) 2 ?
Cl1 O7A 1.14(3) . ?
Cl1 O4 1.407(4) . ?
Cl1 O5 1.417(3) . ?
Cl1 O6 1.432(5) . ?
Cl1 O7 1.557(5) . ?
Cl1 O6A 1.731(12) . ?
O1 C36 1.287(5) . ?
O2 C37 1.380(5) . ?
O3 C38 1.310(4) . ?
N1 C6 1.357(6) . ?
N1 C5 1.509(8) . ?
N1 C5A 1.594(11) . ?
N1 H1 0.87(2) . ?
N2 C10 1.354(5) . ?
N2 C6 1.356(6) . ?
N3 C12 1.475(5) . ?
N3 C24 1.480(5) . ?
N3 C11 1.490(5) . ?
N4 C17 1.356(5) . ?
N4 C13 1.358(5) . ?
N5 C25 1.357(6) . ?
N5 C29 1.372(6) . ?
C1 C4 1.737(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.437(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.576(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5A 1.310(11) . ?
C4 C5 1.428(9) . ?
C4 C2A 1.471(16) . ?
C4 C1A 1.715(12) . ?
C4 C3A 1.719(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6 C7 1.409(6) . ?
C7 C8 1.370(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.356(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.496(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.501(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.383(6) . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.494(6) . ?
C18 C19 1.393(6) . ?
C18 C23 1.395(6) . ?
C19 C20 1.394(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.484(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.376(6) . ?
C26 C27 1.384(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.494(7) . ?
C30 C35 1.379(6) . ?
C30 C31 1.390(7) . ?
C31 C32 1.408(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.419(5) . ?
C36 C39 1.478(6) . ?
C37 C38 1.387(5) . ?
C38 C45 1.481(5) . ?
C39 C40 1.390(6) . ?
C39 C44 1.395(6) . ?
C40 C41 1.386(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.392(6) . ?
C45 C50 1.399(6) . ?
C46 C47 1.390(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
N6 C51 1.138(6) . ?
C51 C52 1.440(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C53 1.162(16) . ?
C53 C54 1.438(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O8 C57 1.425(7) . ?
O8 C56 1.442(7) . ?
C55 C56 1.521(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.469(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
N1 H1 O1 0.87(2) 2.00(2) 2.838(5) 163(5) .
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
N3 Ni1 O1 C36 -75.3(8) . . . . ?
O2 Ni1 O1 C36 17.2(3) . . . . ?
N2 Ni1 O1 C36 -163.9(3) . . . . ?
N5 Ni1 O1 C36 110.2(3) . . . . ?
N4 Ni1 O1 C36 -63.6(3) . . . . ?
O3 Ni2 O2 C37 154.1(2) 2 . . . ?
O3 Ni2 O2 C37 -21.3(2) . . . . ?
O2 Ni2 O2 C37 66.3(2) 2 . . . ?
O3 Ni2 O2 Ni1 -26.2(3) 2 . . . ?
O3 Ni2 O2 Ni1 158.5(3) . . . . ?
O2 Ni2 O2 Ni1 -113.9(2) 2 . . . ?
O1 Ni1 O2 C37 -21.9(2) . . . . ?
N3 Ni1 O2 C37 148.2(2) . . . . ?
N2 Ni1 O2 C37 -44(3) . . . . ?
N5 Ni1 O2 C37 -127.9(2) . . . . ?
N4 Ni1 O2 C37 74.8(2) . . . . ?
O1 Ni1 O2 Ni2 158.3(3) . . . . ?
N3 Ni1 O2 Ni2 -31.5(3) . . . . ?
N2 Ni1 O2 Ni2 136(2) . . . . ?
N5 Ni1 O2 Ni2 52.3(3) . . . . ?
N4 Ni1 O2 Ni2 -105.0(3) . . . . ?
O3 Ni2 O3 C38 -73.8(2) 2 . . . ?
O2 Ni2 O3 C38 15.9(3) . . . . ?
O2 Ni2 O3 C38 -163.1(3) 2 . . . ?
O1 Ni1 N2 C10 165.6(3) . . . . ?
N3 Ni1 N2 C10 -4.6(3) . . . . ?
O2 Ni1 N2 C10 -173(2) . . . . ?
N5 Ni1 N2 C10 -88.3(3) . . . . ?
N4 Ni1 N2 C10 69.1(3) . . . . ?
O1 Ni1 N2 C6 -30.6(4) . . . . ?
N3 Ni1 N2 C6 159.2(4) . . . . ?
O2 Ni1 N2 C6 -9(3) . . . . ?
N5 Ni1 N2 C6 75.5(4) . . . . ?
N4 Ni1 N2 C6 -127.1(4) . . . . ?
O1 Ni1 N3 C12 54.1(8) . . . . ?
O2 Ni1 N3 C12 -36.6(3) . . . . ?
N2 Ni1 N3 C12 144.0(3) . . . . ?
N5 Ni1 N3 C12 -131.1(3) . . . . ?
N4 Ni1 N3 C12 42.1(2) . . . . ?
O1 Ni1 N3 C24 176.3(6) . . . . ?
O2 Ni1 N3 C24 85.6(3) . . . . ?
N2 Ni1 N3 C24 -93.9(3) . . . . ?
N5 Ni1 N3 C24 -9.0(3) . . . . ?
N4 Ni1 N3 C24 164.3(3) . . . . ?
O1 Ni1 N3 C11 -65.0(8) . . . . ?
O2 Ni1 N3 C11 -155.7(3) . . . . ?
N2 Ni1 N3 C11 24.9(3) . . . . ?
N5 Ni1 N3 C11 109.8(3) . . . . ?
N4 Ni1 N3 C11 -77.0(3) . . . . ?
O1 Ni1 N4 C17 -10.4(4) . . . . ?
N3 Ni1 N4 C17 167.6(4) . . . . ?
O2 Ni1 N4 C17 -89.5(4) . . . . ?
N2 Ni1 N4 C17 88.1(4) . . . . ?
N5 Ni1 N4 C17 -174.7(3) . . . . ?
O1 Ni1 N4 C13 145.9(3) . . . . ?
N3 Ni1 N4 C13 -36.1(3) . . . . ?
O2 Ni1 N4 C13 66.8(3) . . . . ?
N2 Ni1 N4 C13 -115.6(3) . . . . ?
N5 Ni1 N4 C13 -18.4(5) . . . . ?
O1 Ni1 N5 C25 166.0(3) . . . . ?
N3 Ni1 N5 C25 -13.1(3) . . . . ?
O2 Ni1 N5 C25 -112.8(3) . . . . ?
N2 Ni1 N5 C25 70.0(3) . . . . ?
N4 Ni1 N5 C25 -30.3(5) . . . . ?
O1 Ni1 N5 C29 11.2(4) . . . . ?
N3 Ni1 N5 C29 -167.9(4) . . . . ?
O2 Ni1 N5 C29 92.4(3) . . . . ?
N2 Ni1 N5 C29 -84.8(4) . . . . ?
N4 Ni1 N5 C29 174.9(3) . . . . ?
C5A C4 C5 N1 14.4(8) . . . . ?
C2 C4 C5 N1 177.8(12) . . . . ?
C2A C4 C5 N1 163(2) . . . . ?
C3 C4 C5 N1 -44.0(9) . . . . ?
C1A C4 C5 N1 164.4(11) . . . . ?
C3A C4 C5 N1 -97.1(8) . . . . ?
C1 C4 C5 N1 62.1(8) . . . . ?
C6 N1 C5 C4 -120.8(7) . . . . ?
C5A N1 C5 C4 -12.8(7) . . . . ?
C5 C4 C5A N1 -13.8(8) . . . . ?
C2 C4 C5A N1 -142(3) . . . . ?
C2A C4 C5A N1 -169.8(17) . . . . ?
C3 C4 C5A N1 112.2(9) . . . . ?
C1A C4 C5A N1 -37.4(11) . . . . ?
C3A C4 C5A N1 61.1(11) . . . . ?
C1 C4 C5A N1 -137.6(11) . . . . ?
C6 N1 C5A C4 124.6(9) . . . . ?
C5 N1 C5A C4 14.1(8) . . . . ?
C10 N2 C6 N1 -177.8(5) . . . . ?
Ni1 N2 C6 N1 19.4(7) . . . . ?
C10 N2 C6 C7 1.8(7) . . . . ?
Ni1 N2 C6 C7 -161.0(4) . . . . ?
C5 N1 C6 N2 -150.5(5) . . . . ?
C5A N1 C6 N2 139.1(6) . . . . ?
C5 N1 C6 C7 29.9(9) . . . . ?
C5A N1 C6 C7 -40.5(9) . . . . ?
N2 C6 C7 C8 0.0(8) . . . . ?
N1 C6 C7 C8 179.6(5) . . . . ?
C6 C7 C8 C9 -2.2(7) . . . . ?
C7 C8 C9 C10 2.3(6) . . . . ?
C6 N2 C10 C9 -1.7(6) . . . . ?
Ni1 N2 C10 C9 164.0(3) . . . . ?
C6 N2 C10 C11 176.4(4) . . . . ?
Ni1 N2 C10 C11 -17.8(4) . . . . ?
C8 C9 C10 N2 -0.3(6) . . . . ?
C8 C9 C10 C11 -178.3(4) . . . . ?
C12 N3 C11 C10 -158.1(4) . . . . ?
C24 N3 C11 C10 76.8(4) . . . . ?
Ni1 N3 C11 C10 -41.2(4) . . . . ?
N2 C10 C11 N3 40.4(5) . . . . ?
C9 C10 C11 N3 -141.4(4) . . . . ?
C24 N3 C12 C13 -164.2(3) . . . . ?
C11 N3 C12 C13 71.9(4) . . . . ?
Ni1 N3 C12 C13 -44.1(4) . . . . ?
C17 N4 C13 C14 3.9(6) . . . . ?
Ni1 N4 C13 C14 -157.5(4) . . . . ?
C17 N4 C13 C12 -176.3(4) . . . . ?
Ni1 N4 C13 C12 22.3(4) . . . . ?
N3 C12 C13 N4 10.9(5) . . . . ?
N3 C12 C13 C14 -169.3(4) . . . . ?
N4 C13 C14 C15 0.0(7) . . . . ?
C12 C13 C14 C15 -179.8(4) . . . . ?
C13 C14 C15 C16 -3.2(7) . . . . ?
C14 C15 C16 C17 2.5(7) . . . . ?
C13 N4 C17 C16 -4.5(6) . . . . ?
Ni1 N4 C17 C16 149.4(3) . . . . ?
C13 N4 C17 C18 170.7(4) . . . . ?
Ni1 N4 C17 C18 -35.3(6) . . . . ?
C15 C16 C17 N4 1.4(7) . . . . ?
C15 C16 C17 C18 -173.8(4) . . . . ?
N4 C17 C18 C19 -30.4(6) . . . . ?
C16 C17 C18 C19 145.0(4) . . . . ?
N4 C17 C18 C23 154.8(4) . . . . ?
C16 C17 C18 C23 -29.9(6) . . . . ?
C23 C18 C19 C20 -0.4(6) . . . . ?
C17 C18 C19 C20 -175.4(4) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C19 C18 C23 C22 0.0(6) . . . . ?
C17 C18 C23 C22 174.9(4) . . . . ?
C21 C22 C23 C18 0.1(7) . . . . ?
C12 N3 C24 C25 148.4(4) . . . . ?
C11 N3 C24 C25 -87.3(4) . . . . ?
Ni1 N3 C24 C25 29.0(4) . . . . ?
C29 N5 C25 C26 7.1(6) . . . . ?
Ni1 N5 C25 C26 -151.1(4) . . . . ?
C29 N5 C25 C24 -168.4(4) . . . . ?
Ni1 N5 C25 C24 33.5(4) . . . . ?
N3 C24 C25 N5 -44.1(5) . . . . ?
N3 C24 C25 C26 140.5(4) . . . . ?
N5 C25 C26 C27 -2.6(7) . . . . ?
C24 C25 C26 C27 172.5(5) . . . . ?
C25 C26 C27 C28 -1.8(9) . . . . ?
C26 C27 C28 C29 1.6(9) . . . . ?
C25 N5 C29 C28 -7.2(6) . . . . ?
Ni1 N5 C29 C28 145.1(4) . . . . ?
C25 N5 C29 C30 166.8(4) . . . . ?
Ni1 N5 C29 C30 -40.9(5) . . . . ?
C27 C28 C29 N5 2.9(8) . . . . ?
C27 C28 C29 C30 -170.8(5) . . . . ?
N5 C29 C30 C35 -39.6(6) . . . . ?
C28 C29 C30 C35 134.3(5) . . . . ?
N5 C29 C30 C31 147.2(4) . . . . ?
C28 C29 C30 C31 -38.9(7) . . . . ?
C35 C30 C31 C32 3.6(7) . . . . ?
C29 C30 C31 C32 176.9(4) . . . . ?
C30 C31 C32 C33 -4.0(8) . . . . ?
C31 C32 C33 C34 1.9(9) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C31 C30 C35 C34 -1.3(7) . . . . ?
C29 C30 C35 C34 -174.6(4) . . . . ?
C33 C34 C35 C30 -0.8(6) . . . . ?
Ni1 O1 C36 C37 -8.7(4) . . . . ?
Ni1 O1 C36 C39 175.1(3) . . . . ?
Ni2 O2 C37 C38 23.2(4) . . . . ?
Ni1 O2 C37 C38 -156.7(3) . . . . ?
Ni2 O2 C37 C36 -156.1(3) . . . . ?
Ni1 O2 C37 C36 24.1(4) . . . . ?
O1 C36 C37 O2 -11.3(5) . . . . ?
C39 C36 C37 O2 164.5(4) . . . . ?
O1 C36 C37 C38 169.6(4) . . . . ?
C39 C36 C37 C38 -14.6(7) . . . . ?
Ni2 O3 C38 C37 -6.5(4) . . . . ?
Ni2 O3 C38 C45 177.9(3) . . . . ?
O2 C37 C38 O3 -11.5(5) . . . . ?
C36 C37 C38 O3 167.5(4) . . . . ?
O2 C37 C38 C45 163.5(4) . . . . ?
C36 C37 C38 C45 -17.5(7) . . . . ?
O1 C36 C39 C40 139.3(4) . . . . ?
C37 C36 C39 C40 -36.6(6) . . . . ?
O1 C36 C39 C44 -37.3(5) . . . . ?
C37 C36 C39 C44 146.9(4) . . . . ?
C44 C39 C40 C41 -2.0(6) . . . . ?
C36 C39 C40 C41 -178.5(4) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C40 C41 C42 C43 1.1(8) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C42 C43 C44 C39 -1.2(7) . . . . ?
C40 C39 C44 C43 2.5(6) . . . . ?
C36 C39 C44 C43 179.1(4) . . . . ?
O3 C38 C45 C46 -37.0(5) . . . . ?
C37 C38 C45 C46 148.0(4) . . . . ?
O3 C38 C45 C50 139.3(4) . . . . ?
C37 C38 C45 C50 -35.7(6) . . . . ?
C50 C45 C46 C47 0.9(6) . . . . ?
C38 C45 C46 C47 177.3(4) . . . . ?
C45 C46 C47 C48 -0.9(7) . . . . ?
C46 C47 C48 C49 0.2(8) . . . . ?
C47 C48 C49 C50 0.4(7) . . . . ?
C48 C49 C50 C45 -0.3(7) . . . . ?
C46 C45 C50 C49 -0.3(6) . . . . ?
C38 C45 C50 C49 -176.6(4) . . . . ?
C57 O8 C56 C55 -179.0(5) . . . . ?
C56 O8 C57 C58 174.2(6) . . . . ?
