#------------------------------------------------------------------------------
#$Date: 2020-11-05 10:56:28 +0200 (Thu, 05 Nov 2020) $
#$Revision: 258736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/50/4315002.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_4315002
loop_
_publ_author_name
'Albert Escuer'
'Jordi Esteban'
'Núria Aliaga-Alcalde'
'Mercé Font-Bardia'
'Teresa Calvet'
'Olivier Roubeau'
'Simon J. Teat'
_publ_section_title
;
 First Structural and Magnetic Studies of Ni Clusters Containing
 2,6-Diacetylpyridine-dioxime as a Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2259
_journal_page_last               2266
_journal_paper_doi               10.1021/ic9020965
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C35 H53 N9 Ni4 O20'
_chemical_formula_weight         1154.70
_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                 95.11
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.968
_cell_length_b                   17.407
_cell_length_c                   35.032
_cell_measurement_temperature    293(2)
_cell_volume                     10913.375
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10758
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.433
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10758
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                7243
_reflns_number_total             10758
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic9020965_si_001_3.cif
_cod_data_source_block           af05fu2n
_cod_depositor_comments
;

2020-11-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H106 N18 Ni8 O40'
_cod_original_formula_weight         2309.41
_cod_original_formula_units_Z            4
_cod_original_cell_volume        10913.3
_cod_database_code               4315002
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 0.42505(3) -0.02014(3) 0.160205(13) 0.02286(14) Uani 1 1 d . . .
Ni2 Ni 0.35927(3) 0.14146(3) 0.123375(14) 0.02467(14) Uani 1 1 d . . .
Ni3 Ni 0.25881(3) -0.00973(3) 0.202901(14) 0.02268(14) Uani 1 1 d . . .
Ni4 Ni 0.29473(3) 0.30581(3) 0.090351(15) 0.03317(16) Uani 1 1 d . . .
N5 N 0.47207(18) -0.10643(18) 0.14556(9) 0.0244(7) Uani 1 1 d . . .
N6 N 0.46089(18) 0.01969(19) 0.11527(9) 0.0267(8) Uani 1 1 d . . .
N7 N 0.39585(18) -0.08876(18) 0.19959(8) 0.0232(7) Uani 1 1 d . . .
N8 N 0.24792(18) 0.05033(18) 0.25019(9) 0.0231(7) Uani 1 1 d . . .
N9 N 0.17962(18) -0.07152(19) 0.23030(9) 0.0254(8) Uani 1 1 d . . .
N10 N 0.33839(17) 0.07388(18) 0.20026(8) 0.0217(7) Uani 1 1 d . . .
N11 N 0.2474(2) 0.3952(2) 0.11375(11) 0.0355(9) Uani 1 1 d . . .
N12 N 0.26332(18) 0.25954(19) 0.13988(9) 0.0262(8) Uani 1 1 d . . .
N13 N 0.3020(2) 0.3960(3) 0.05024(12) 0.0544(12) Uani 1 1 d . . .
C14 C 0.4712(2) -0.1693(2) 0.16759(11) 0.0274(9) Uani 1 1 d . . .
C15 C 0.5086(2) -0.2345(2) 0.15798(12) 0.0334(10) Uani 1 1 d . . .
H15 H 0.5078 -0.2789 0.1727 0.040 Uiso 1 1 calc R . .
C16 C 0.5479(2) -0.2317(3) 0.12523(12) 0.0364(11) Uani 1 1 d . . .
H16 H 0.5745 -0.2746 0.1184 0.044 Uiso 1 1 calc R . .
C17 C 0.5478(2) -0.1659(3) 0.10284(12) 0.0357(11) Uani 1 1 d . . .
H17 H 0.5733 -0.1646 0.0809 0.043 Uiso 1 1 calc R . .
C18 C 0.5089(2) -0.1020(2) 0.11386(11) 0.0286(10) Uani 1 1 d . . .
C19 C 0.5006(2) -0.0273(2) 0.09597(11) 0.0280(10) Uani 1 1 d . . .
C20 C 0.5328(3) -0.0044(3) 0.05977(12) 0.0408(12) Uani 1 1 d . . .
H20A H 0.5497 0.0479 0.0618 0.061 Uiso 1 1 calc R . .
H20B H 0.4953 -0.0091 0.0386 0.061 Uiso 1 1 calc R . .
H20C H 0.5742 -0.0373 0.0556 0.061 Uiso 1 1 calc R . .
C21 C 0.4245(2) -0.1574(2) 0.19931(11) 0.0250(9) Uani 1 1 d . . .
C22 C 0.4079(2) -0.2178(2) 0.22731(12) 0.0320(10) Uani 1 1 d . . .
H22A H 0.3549 -0.2250 0.2267 0.048 Uiso 1 1 calc R . .
H22B H 0.4272 -0.2023 0.2526 0.048 Uiso 1 1 calc R . .
H22C H 0.4311 -0.2651 0.2208 0.048 Uiso 1 1 calc R . .
C23 C 0.2876(2) 0.1152(2) 0.25520(10) 0.0225(9) Uani 1 1 d . . .
C24 C 0.2737(2) 0.1644(2) 0.28469(11) 0.0271(9) Uani 1 1 d . . .
H24 H 0.3011 0.2094 0.2887 0.033 Uiso 1 1 calc R . .
C25 C 0.2189(2) 0.1457(2) 0.30812(11) 0.0319(10) Uani 1 1 d . . .
H25 H 0.2089 0.1786 0.3280 0.038 Uiso 1 1 calc R . .
C26 C 0.1782(2) 0.0780(3) 0.30223(11) 0.0320(10) Uani 1 1 d . . .
H26 H 0.1412 0.0649 0.3180 0.038 Uiso 1 1 calc R . .
C27 C 0.1944(2) 0.0310(2) 0.27247(11) 0.0256(9) Uani 1 1 d . . .
C28 C 0.1578(2) -0.0431(2) 0.26107(11) 0.0259(9) Uani 1 1 d . . .
C29 C 0.1021(2) -0.0791(2) 0.28482(12) 0.0340(10) Uani 1 1 d . . .
H29A H 0.1264 -0.0937 0.3093 0.051 Uiso 1 1 calc R . .
H29B H 0.0811 -0.1239 0.2719 0.051 Uiso 1 1 calc R . .
H29C H 0.0630 -0.0430 0.2885 0.051 Uiso 1 1 calc R . .
C30 C 0.3439(2) 0.1255(2) 0.22683(11) 0.0239(9) Uani 1 1 d . . .
C31 C 0.3981(2) 0.1898(2) 0.22934(11) 0.0295(10) Uani 1 1 d . . .
H31A H 0.3780 0.2321 0.2141 0.044 Uiso 1 1 calc R . .
H31B H 0.4441 0.1732 0.2199 0.044 Uiso 1 1 calc R . .
H31C H 0.4075 0.2058 0.2556 0.044 Uiso 1 1 calc R . .
C32 C 0.2426(3) 0.4631(3) 0.09548(14) 0.0428(12) Uani 1 1 d . . .
C33 C 0.2045(3) 0.5228(3) 0.11111(15) 0.0466(13) Uani 1 1 d . . .
H33 H 0.2014 0.5706 0.0992 0.056 Uiso 1 1 calc R . .
C34 C 0.1715(3) 0.5107(3) 0.14431(15) 0.0470(13) Uani 1 1 d . . .
H34 H 0.1444 0.5502 0.1544 0.056 Uiso 1 1 calc R . .
C35 C 0.1776(2) 0.4412(3) 0.16310(13) 0.0382(11) Uani 1 1 d . . .
H35 H 0.1560 0.4334 0.1860 0.046 Uiso 1 1 calc R . .
C36 C 0.2173(2) 0.3827(3) 0.14655(12) 0.0342(11) Uani 1 1 d . . .
C37 C 0.2288(2) 0.3046(2) 0.16191(11) 0.0266(9) Uani 1 1 d . . .
C38 C 0.2030(3) 0.2810(3) 0.19907(15) 0.0609(11) Uani 1 1 d . . .
H38A H 0.2449 0.2636 0.2157 0.091 Uiso 1 1 calc R . .
H38B H 0.1673 0.2401 0.1950 0.091 Uiso 1 1 calc R . .
H38C H 0.1800 0.3240 0.2106 0.091 Uiso 1 1 calc R . .
C39 C 0.2779(3) 0.4623(3) 0.05970(16) 0.0570(15) Uani 1 1 d . . .
C41 C 0.2869(3) 0.5360(3) 0.03714(15) 0.0609(11) Uani 1 1 d . . .
H41A H 0.3099 0.5244 0.0141 0.091 Uiso 1 1 calc R . .
H41B H 0.3177 0.5714 0.0525 0.091 Uiso 1 1 calc R . .
H41C H 0.2387 0.5585 0.0306 0.091 Uiso 1 1 calc R . .
C42 C 0.4425(3) 0.2954(3) 0.13478(13) 0.0351(11) Uani 1 1 d . . .
C43 C 0.5140(3) 0.3311(3) 0.15168(15) 0.0467(13) Uani 1 1 d . . .
H43A H 0.5525 0.3229 0.1348 0.070 Uiso 1 1 calc R . .
H43B H 0.5285 0.3080 0.1761 0.070 Uiso 1 1 calc R . .
H43C H 0.5067 0.3853 0.1550 0.070 Uiso 1 1 calc R . .
C44 C 0.2489(2) -0.1278(3) 0.14047(12) 0.0321(10) Uani 1 1 d . . .
C45 C 0.2744(3) -0.1508(3) 0.10217(13) 0.0532(14) Uani 1 1 d . . .
H45A H 0.2319 -0.1548 0.0837 0.080 Uiso 1 1 calc R . .
H45B H 0.2994 -0.1995 0.1046 0.080 Uiso 1 1 calc R . .
H45C H 0.3081 -0.1127 0.0939 0.080 Uiso 1 1 calc R . .
C46 C 0.3425(3) 0.1899(3) 0.03673(12) 0.0397(12) Uani 1 1 d . . .
C47 C 0.3503(4) 0.1096(3) 0.02444(14) 0.070(2) Uani 1 1 d . . .
H47A H 0.4001 0.1013 0.0174 0.105 Uiso 1 1 calc R . .
H47B H 0.3150 0.0994 0.0028 0.105 Uiso 1 1 calc R . .
H47C H 0.3409 0.0758 0.0451 0.105 Uiso 1 1 calc R . .
C48 C 0.0952(5) 0.0826(5) 0.0849(2) 0.092(2) Uani 1 1 d . . .
C49 C 0.0346(5) 0.0961(6) 0.0520(2) 0.144(4) Uani 1 1 d . . .
H49A H -0.0126 0.1041 0.0622 0.216 Uiso 1 1 calc R . .
H49B H 0.0314 0.0520 0.0354 0.216 Uiso 1 1 calc R . .
H49C H 0.0472 0.1405 0.0376 0.216 Uiso 1 1 calc R . .
O50 O 0.34786(14) -0.07486(15) 0.22622(7) 0.0248(6) Uani 1 1 d . . .
O51 O 0.44797(16) 0.08982(16) 0.10244(7) 0.0302(7) Uani 1 1 d . . .
O52 O 0.39044(14) 0.07673(15) 0.17332(7) 0.0228(6) Uani 1 1 d . . .
O53 O 0.14979(17) -0.14158(16) 0.21994(8) 0.0332(7) Uani 1 1 d D . .
H53 H 0.1790(19) -0.153(3) 0.2030(9) 0.040 Uiso 1 1 d D . .
O54 O 0.27573(14) 0.18698(15) 0.15066(7) 0.0249(6) Uani 1 1 d . . .
O55 O 0.3378(3) 0.3935(2) 0.01660(13) 0.0881(16) Uani 1 1 d D . .
H55 H 0.354(4) 0.3488(16) 0.0120(19) 0.106 Uiso 1 1 d D . .
O56 O 0.39791(18) 0.33757(17) 0.11454(9) 0.0430(8) Uani 1 1 d . . .
O57 O 0.43276(15) 0.22657(16) 0.14202(7) 0.0291(7) Uani 1 1 d . . .
O58 O 0.19057(18) 0.27003(18) 0.06368(8) 0.0368(8) Uani 1 1 d D . .
H58A H 0.174(2) 0.2255(11) 0.0680(13) 0.044 Uiso 1 1 d D . .
H58B H 0.186(2) 0.267(3) 0.03938(13) 0.044 Uiso 1 1 d D . .
O59 O 0.26387(15) -0.05941(16) 0.15116(7) 0.0286(7) Uani 1 1 d . . .
O60 O 0.21767(18) -0.17635(17) 0.15945(8) 0.0390(8) Uani 1 1 d . . .
O61 O 0.33694(16) 0.20401(16) 0.07277(7) 0.0319(7) Uani 1 1 d . . .
O62 O 0.34074(18) 0.2420(2) 0.01254(8) 0.0480(9) Uani 1 1 d . . .
O63 O 0.1545(2) 0.1219(2) 0.08095(11) 0.0543(10) Uani 1 1 d . . .
O64 O 0.0799(3) 0.0417(3) 0.11367(14) 0.112(2) Uani 1 1 d . . .
O65 O 0.1507(2) 0.6961(2) 0.12086(10) 0.0562(10) Uani 1 1 d D . .
H65A H 0.134(3) 0.713(3) 0.0990(7) 0.067 Uiso 1 1 d D . .
H65B H 0.175(3) 0.732(2) 0.1328(13) 0.067 Uiso 1 1 d D . .
O66 O 0.45054(18) 0.01005(18) 0.27811(9) 0.0371(7) Uani 1 1 d D . .
H66A H 0.4198(19) -0.011(2) 0.2614(10) 0.044 Uiso 1 1 d D . .
H66B H 0.444(2) 0.0537(12) 0.2881(12) 0.044 Uiso 1 1 d D . .
O67 O 0.55873(17) 0.14565(18) 0.17720(9) 0.0362(7) Uani 1 1 d D . .
H67A H 0.5969(14) 0.1511(4) 0.1648(11) 0.043 Uiso 1 1 d D . .
H67B H 0.5197(15) 0.164(2) 0.1649(11) 0.043 Uiso 1 1 d D . .
O68 O 0.28819(16) 0.05658(16) 0.10181(8) 0.0289(7) Uani 1 1 d D . .
H68A H 0.288(2) 0.0156(13) 0.1150(10) 0.035 Uiso 1 1 d D . .
H68B H 0.2446(10) 0.076(2) 0.0985(12) 0.035 Uiso 1 1 d D . .
O69 O 0.17847(18) 0.06812(18) 0.17545(9) 0.0356(7) Uani 1 1 d D . .
H69A H 0.195(2) 0.1114(12) 0.1686(13) 0.043 Uiso 1 1 d D . .
H69B H 0.153(2) 0.055(3) 0.1549(7) 0.043 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 O52 170.86(13) . . ?
N5 Ni1 N6 82.32(14) . . ?
O52 Ni1 N6 91.11(13) . . ?
N5 Ni1 N7 81.58(14) . . ?
O52 Ni1 N7 105.35(12) . . ?
N6 Ni1 N7 163.36(14) . . ?
O54 Ni2 O51 172.73(11) . . ?
O54 Ni2 O57 92.90(11) . . ?
O51 Ni2 O57 86.03(11) . . ?
O54 Ni2 O68 89.56(11) . . ?
O51 Ni2 O68 91.79(12) . . ?
O57 Ni2 O68 176.79(11) . . ?
O54 Ni2 O61 95.90(10) . . ?
O51 Ni2 O61 91.25(10) . . ?
O57 Ni2 O61 87.89(11) . . ?
O68 Ni2 O61 89.81(12) . . ?
O54 Ni2 O52 88.31(10) . . ?
O51 Ni2 O52 84.50(10) . . ?
O57 Ni2 O52 90.34(11) . . ?
O68 Ni2 O52 91.79(11) . . ?
O61 Ni2 O52 175.50(10) . . ?
N8 Ni3 O59 172.75(12) . . ?
N8 Ni3 N10 77.55(12) . . ?
O59 Ni3 N10 100.16(11) . . ?
N8 Ni3 O50 95.14(11) . . ?
O59 Ni3 O50 91.41(11) . . ?
N10 Ni3 O50 83.62(11) . . ?
N8 Ni3 N9 76.42(13) . . ?
O59 Ni3 N9 106.24(12) . . ?
N10 Ni3 N9 153.55(12) . . ?
O50 Ni3 N9 94.08(11) . . ?
N8 Ni3 O69 85.92(12) . . ?
O59 Ni3 O69 87.16(12) . . ?
N10 Ni3 O69 88.59(12) . . ?
O50 Ni3 O69 171.70(11) . . ?
N9 Ni3 O69 94.17(12) . . ?
N11 Ni4 N12 78.27(14) . . ?
N11 Ni4 O61 171.15(13) . . ?
N12 Ni4 O61 93.00(12) . . ?
N11 Ni4 O56 91.30(14) . . ?
N12 Ni4 O56 93.65(13) . . ?
O61 Ni4 O56 90.70(12) . . ?
N11 Ni4 O58 91.07(14) . . ?
N12 Ni4 O58 87.61(12) . . ?
O61 Ni4 O58 87.07(12) . . ?
O56 Ni4 O58 177.50(12) . . ?
N11 Ni4 N13 75.38(15) . . ?
N12 Ni4 N13 153.63(15) . . ?
O61 Ni4 N13 113.31(14) . . ?
O56 Ni4 N13 88.11(16) . . ?
O58 Ni4 N13 91.72(15) . . ?
C14 N5 C18 123.7(3) . . ?
C14 N5 Ni1 118.8(3) . . ?
C18 N5 Ni1 117.4(3) . . ?
C19 N6 O51 119.4(3) . . ?
C19 N6 Ni1 116.3(3) . . ?
O51 N6 Ni1 124.3(2) . . ?
C21 N7 O50 116.6(3) . . ?
C21 N7 Ni1 115.4(3) . . ?
O50 N7 Ni1 127.9(2) . . ?
C27 N8 C23 122.6(3) . . ?
C27 N8 Ni3 119.0(3) . . ?
C23 N8 Ni3 117.6(2) . . ?
C28 N9 O53 115.2(3) . . ?
C28 N9 Ni3 117.5(3) . . ?
O53 N9 Ni3 127.2(2) . . ?
C30 N10 O52 116.9(3) . . ?
C30 N10 Ni3 118.1(3) . . ?
O52 N10 Ni3 124.9(2) . . ?
C36 N11 C32 122.7(4) . . ?
C36 N11 Ni4 116.8(3) . . ?
C32 N11 Ni4 120.3(3) . . ?
C37 N12 O54 118.8(3) . . ?
C37 N12 Ni4 116.8(3) . . ?
O54 N12 Ni4 124.3(2) . . ?
C39 N13 O55 116.0(4) . . ?
C39 N13 Ni4 116.8(3) . . ?
O55 N13 Ni4 126.8(3) . . ?
N5 C14 C15 120.1(4) . . ?
N5 C14 C21 111.0(3) . . ?
C15 C14 C21 128.8(4) . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N5 C18 C17 118.8(4) . . ?
N5 C18 C19 111.7(3) . . ?
C17 C18 C19 129.5(4) . . ?
N6 C19 C18 112.1(3) . . ?
N6 C19 C20 122.7(4) . . ?
C18 C19 C20 125.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C14 112.9(3) . . ?
N7 C21 C22 122.8(3) . . ?
C14 C21 C22 124.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 C24 119.5(3) . . ?
N8 C23 C30 113.5(3) . . ?
C24 C23 C30 127.0(4) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 118.2(4) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N8 C27 C26 120.3(4) . . ?
N8 C27 C28 112.7(3) . . ?
C26 C27 C28 127.0(4) . . ?
N9 C28 C27 113.6(3) . . ?
N9 C28 C29 125.3(4) . . ?
C27 C28 C29 121.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 C31 125.1(4) . . ?
N10 C30 C23 112.6(3) . . ?
C31 C30 C23 122.2(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N11 C32 C33 119.1(4) . . ?
N11 C32 C39 112.8(4) . . ?
C33 C32 C39 128.1(5) . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.3(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 117.6(4) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
N11 C36 C35 120.1(4) . . ?
N11 C36 C37 114.3(4) . . ?
C35 C36 C37 125.6(4) . . ?
N12 C37 C36 113.6(4) . . ?
N12 C37 C38 124.0(4) . . ?
C36 C37 C38 122.3(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C32 114.4(4) . . ?
N13 C39 C41 124.6(5) . . ?
C32 C39 C41 120.9(5) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O57 C42 O56 125.8(5) . . ?
O57 C42 C43 116.8(4) . . ?
O56 C42 C43 117.4(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O60 C44 O59 125.1(4) . . ?
O60 C44 C45 118.9(4) . . ?
O59 C44 C45 116.0(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O62 C46 O61 121.8(4) . . ?
O62 C46 C47 119.5(4) . . ?
O61 C46 C47 118.8(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O63 C48 O64 128.2(6) . . ?
O63 C48 C49 112.2(8) . . ?
O64 C48 C49 119.2(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 O50 Ni3 110.2(2) . . ?
N6 O51 Ni2 114.2(2) . . ?
N10 O52 Ni1 113.2(2) . . ?
N10 O52 Ni2 115.92(19) . . ?
Ni1 O52 Ni2 110.29(12) . . ?
N9 O53 H53 98(3) . . ?
N12 O54 Ni2 110.6(2) . . ?
N13 O55 H55 112(5) . . ?
C42 O56 Ni4 125.8(3) . . ?
C42 O57 Ni2 136.9(3) . . ?
Ni4 O58 H58A 120(3) . . ?
Ni4 O58 H58B 118(3) . . ?
H58A O58 H58B 96(4) . . ?
C44 O59 Ni3 129.9(3) . . ?
C46 O61 Ni4 121.3(3) . . ?
C46 O61 Ni2 134.5(3) . . ?
Ni4 O61 Ni2 104.15(11) . . ?
H65A O65 H65B 108(5) . . ?
H66A O66 H66B 124(4) . . ?
H67A O67 H67B 111(4) . . ?
Ni2 O68 H68A 116(3) . . ?
Ni2 O68 H68B 108(3) . . ?
H68A O68 H68B 111(4) . . ?
Ni3 O69 H69A 117(3) . . ?
Ni3 O69 H69B 120(3) . . ?
H69A O69 H69B 100(4) . . ?
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 1.819(3) . ?
Ni1 O52 1.869(3) . ?
Ni1 N6 1.885(3) . ?
Ni1 N7 1.933(3) . ?
Ni2 O54 2.013(3) . ?
Ni2 O51 2.023(3) . ?
Ni2 O57 2.052(3) . ?
Ni2 O68 2.052(3) . ?
Ni2 O61 2.089(3) . ?
Ni2 O52 2.114(2) . ?
Ni3 N8 1.983(3) . ?
Ni3 O59 2.018(3) . ?
Ni3 N10 2.048(3) . ?
Ni3 O50 2.069(3) . ?
Ni3 N9 2.085(3) . ?
Ni3 O69 2.144(3) . ?
Ni4 N11 1.984(4) . ?
Ni4 N12 2.038(3) . ?
Ni4 O61 2.044(3) . ?
Ni4 O56 2.045(3) . ?
Ni4 O58 2.110(3) . ?
Ni4 N13 2.118(4) . ?
N5 C14 1.340(5) . ?
N5 C18 1.345(5) . ?
N6 C19 1.312(5) . ?
N6 O51 1.314(4) . ?
N7 C21 1.302(5) . ?
N7 O50 1.347(4) . ?
N8 C27 1.335(5) . ?
N8 C23 1.338(5) . ?
N9 C28 1.279(5) . ?
N9 O53 1.368(4) . ?
N10 C30 1.291(5) . ?
N10 O52 1.387(4) . ?
N11 C36 1.331(5) . ?
N11 C32 1.344(5) . ?
N12 C37 1.297(5) . ?
N12 O54 1.331(4) . ?
N13 C39 1.288(6) . ?
N13 O55 1.393(5) . ?
C14 C15 1.376(6) . ?
C14 C21 1.466(5) . ?
C15 C16 1.401(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.445(6) . ?
C19 C20 1.494(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.486(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.381(5) . ?
C23 C30 1.491(5) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.487(6) . ?
C28 C29 1.495(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.482(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.384(6) . ?
C32 C39 1.455(7) . ?
C33 C34 1.368(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.470(6) . ?
C37 C38 1.478(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C41 1.522(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O57 1.241(5) . ?
C42 O56 1.258(5) . ?
C42 C43 1.501(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O60 1.240(5) . ?
C44 O59 1.270(5) . ?
C44 C45 1.510(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O62 1.240(5) . ?
C46 O61 1.299(5) . ?
C46 C47 1.473(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O63 1.285(9) . ?
C48 O64 1.284(9) . ?
C48 C49 1.532(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O53 H53 0.8500(10) . ?
O55 H55 0.8500(11) . ?
O58 H58A 0.8500(10) . ?
O58 H58B 0.8500(7) . ?
O65 H65A 0.8502(10) . ?
O65 H65B 0.8502(11) . ?
O66 H66A 0.8501(10) . ?
O66 H66B 0.8500(11) . ?
O67 H67A 0.8499(10) . ?
O67 H67B 0.8500(10) . ?
O68 H68A 0.8499(10) . ?
O68 H68B 0.8499(11) . ?
O69 H69A 0.8501(11) . ?
O69 H69B 0.8501(10) . ?
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
O52 Ni1 N5 C14 134.7(7) . . . . ?
N6 Ni1 N5 C14 179.1(3) . . . . ?
N7 Ni1 N5 C14 -5.1(3) . . . . ?
O52 Ni1 N5 C18 -42.2(10) . . . . ?
N6 Ni1 N5 C18 2.1(3) . . . . ?
N7 Ni1 N5 C18 177.9(3) . . . . ?
N5 Ni1 N6 C19 -1.1(3) . . . . ?
O52 Ni1 N6 C19 172.6(3) . . . . ?
N7 Ni1 N6 C19 -15.7(7) . . . . ?
N5 Ni1 N6 O51 178.3(3) . . . . ?
O52 Ni1 N6 O51 -8.1(3) . . . . ?
N7 Ni1 N6 O51 163.7(4) . . . . ?
N5 Ni1 N7 C21 4.1(3) . . . . ?
O52 Ni1 N7 C21 -169.8(3) . . . . ?
N6 Ni1 N7 C21 18.8(7) . . . . ?
N5 Ni1 N7 O50 -173.5(3) . . . . ?
O52 Ni1 N7 O50 12.6(3) . . . . ?
N6 Ni1 N7 O50 -158.8(4) . . . . ?
O59 Ni3 N8 C27 104.8(10) . . . . ?
N10 Ni3 N8 C27 177.1(3) . . . . ?
O50 Ni3 N8 C27 -100.6(3) . . . . ?
N9 Ni3 N8 C27 -7.6(3) . . . . ?
O69 Ni3 N8 C27 87.7(3) . . . . ?
O59 Ni3 N8 C23 -65.5(11) . . . . ?
N10 Ni3 N8 C23 6.8(3) . . . . ?
O50 Ni3 N8 C23 89.0(3) . . . . ?
N9 Ni3 N8 C23 -178.0(3) . . . . ?
O69 Ni3 N8 C23 -82.7(3) . . . . ?
N8 Ni3 N9 C28 4.2(3) . . . . ?
O59 Ni3 N9 C28 -168.9(3) . . . . ?
N10 Ni3 N9 C28 14.6(5) . . . . ?
O50 Ni3 N9 C28 98.5(3) . . . . ?
O69 Ni3 N9 C28 -80.6(3) . . . . ?
N8 Ni3 N9 O53 -173.0(3) . . . . ?
O59 Ni3 N9 O53 14.0(3) . . . . ?
N10 Ni3 N9 O53 -162.5(3) . . . . ?
O50 Ni3 N9 O53 -78.7(3) . . . . ?
O69 Ni3 N9 O53 102.2(3) . . . . ?
N8 Ni3 N10 C30 -2.6(3) . . . . ?
O59 Ni3 N10 C30 170.4(3) . . . . ?
O50 Ni3 N10 C30 -99.3(3) . . . . ?
N9 Ni3 N10 C30 -13.0(5) . . . . ?
O69 Ni3 N10 C30 83.5(3) . . . . ?
N8 Ni3 N10 O52 173.0(3) . . . . ?
O59 Ni3 N10 O52 -14.0(3) . . . . ?
O50 Ni3 N10 O52 76.3(3) . . . . ?
N9 Ni3 N10 O52 162.6(3) . . . . ?
O69 Ni3 N10 O52 -100.8(3) . . . . ?
N12 Ni4 N11 C36 -3.0(3) . . . . ?
O61 Ni4 N11 C36 6.6(11) . . . . ?
O56 Ni4 N11 C36 -96.4(3) . . . . ?
O58 Ni4 N11 C36 84.4(3) . . . . ?
N13 Ni4 N11 C36 175.9(4) . . . . ?
N12 Ni4 N11 C32 -178.8(4) . . . . ?
O61 Ni4 N11 C32 -169.3(8) . . . . ?
O56 Ni4 N11 C32 87.7(4) . . . . ?
O58 Ni4 N11 C32 -91.5(4) . . . . ?
N13 Ni4 N11 C32 0.0(4) . . . . ?
N11 Ni4 N12 C37 1.1(3) . . . . ?
O61 Ni4 N12 C37 -177.5(3) . . . . ?
O56 Ni4 N12 C37 91.7(3) . . . . ?
O58 Ni4 N12 C37 -90.5(3) . . . . ?
N13 Ni4 N12 C37 -1.5(5) . . . . ?
N11 Ni4 N12 O54 -179.2(3) . . . . ?
O61 Ni4 N12 O54 2.3(3) . . . . ?
O56 Ni4 N12 O54 -88.6(3) . . . . ?
O58 Ni4 N12 O54 89.2(3) . . . . ?
N13 Ni4 N12 O54 178.2(3) . . . . ?
N11 Ni4 N13 C39 3.1(4) . . . . ?
N12 Ni4 N13 C39 5.7(7) . . . . ?
O61 Ni4 N13 C39 -178.6(4) . . . . ?
O56 Ni4 N13 C39 -88.7(4) . . . . ?
O58 Ni4 N13 C39 93.8(5) . . . . ?
N11 Ni4 N13 O55 175.3(5) . . . . ?
N12 Ni4 N13 O55 177.9(4) . . . . ?
O61 Ni4 N13 O55 -6.5(5) . . . . ?
O56 Ni4 N13 O55 83.5(5) . . . . ?
O58 Ni4 N13 O55 -94.0(5) . . . . ?
C18 N5 C14 C15 -0.9(6) . . . . ?
Ni1 N5 C14 C15 -177.6(3) . . . . ?
C18 N5 C14 C21 -178.2(4) . . . . ?
Ni1 N5 C14 C21 5.0(4) . . . . ?
N5 C14 C15 C16 1.1(6) . . . . ?
C21 C14 C15 C16 178.0(4) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C15 C16 C17 C18 1.1(7) . . . . ?
C14 N5 C18 C17 0.6(6) . . . . ?
Ni1 N5 C18 C17 177.4(3) . . . . ?
C14 N5 C18 C19 -179.5(4) . . . . ?
Ni1 N5 C18 C19 -2.7(5) . . . . ?
C16 C17 C18 N5 -0.7(6) . . . . ?
C16 C17 C18 C19 179.5(4) . . . . ?
O51 N6 C19 C18 -179.5(3) . . . . ?
Ni1 N6 C19 C18 -0.1(5) . . . . ?
O51 N6 C19 C20 0.5(6) . . . . ?
Ni1 N6 C19 C20 179.9(3) . . . . ?
N5 C18 C19 N6 1.8(5) . . . . ?
C17 C18 C19 N6 -178.4(4) . . . . ?
N5 C18 C19 C20 -178.3(4) . . . . ?
C17 C18 C19 C20 1.6(7) . . . . ?
O50 N7 C21 C14 175.4(3) . . . . ?
Ni1 N7 C21 C14 -2.5(4) . . . . ?
O50 N7 C21 C22 -1.8(6) . . . . ?
Ni1 N7 C21 C22 -179.7(3) . . . . ?
N5 C14 C21 N7 -1.4(5) . . . . ?
C15 C14 C21 N7 -178.5(4) . . . . ?
N5 C14 C21 C22 175.7(4) . . . . ?
C15 C14 C21 C22 -1.3(7) . . . . ?
C27 N8 C23 C24 0.7(6) . . . . ?
Ni3 N8 C23 C24 170.7(3) . . . . ?
C27 N8 C23 C30 -179.4(3) . . . . ?
Ni3 N8 C23 C30 -9.4(4) . . . . ?
N8 C23 C24 C25 -0.5(6) . . . . ?
C30 C23 C24 C25 179.6(4) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C23 N8 C27 C26 -0.6(6) . . . . ?
Ni3 N8 C27 C26 -170.4(3) . . . . ?
C23 N8 C27 C28 179.4(3) . . . . ?
Ni3 N8 C27 C28 9.6(4) . . . . ?
C25 C26 C27 N8 0.3(6) . . . . ?
C25 C26 C27 C28 -179.7(4) . . . . ?
O53 N9 C28 C27 177.0(3) . . . . ?
Ni3 N9 C28 C27 -0.5(4) . . . . ?
O53 N9 C28 C29 -2.0(6) . . . . ?
Ni3 N9 C28 C29 -179.5(3) . . . . ?
N8 C27 C28 N9 -5.6(5) . . . . ?
C26 C27 C28 N9 174.4(4) . . . . ?
N8 C27 C28 C29 173.5(4) . . . . ?
C26 C27 C28 C29 -6.5(6) . . . . ?
O52 N10 C30 C31 4.0(5) . . . . ?
Ni3 N10 C30 C31 180.0(3) . . . . ?
O52 N10 C30 C23 -177.5(3) . . . . ?
Ni3 N10 C30 C23 -1.4(4) . . . . ?
N8 C23 C30 N10 6.9(5) . . . . ?
C24 C23 C30 N10 -173.2(4) . . . . ?
N8 C23 C30 C31 -174.5(3) . . . . ?
C24 C23 C30 C31 5.4(6) . . . . ?
C36 N11 C32 C33 -0.3(7) . . . . ?
Ni4 N11 C32 C33 175.3(4) . . . . ?
C36 N11 C32 C39 -178.3(4) . . . . ?
Ni4 N11 C32 C39 -2.7(6) . . . . ?
N11 C32 C33 C34 -1.3(7) . . . . ?
C39 C32 C33 C34 176.4(5) . . . . ?
C32 C33 C34 C35 2.2(7) . . . . ?
C33 C34 C35 C36 -1.4(7) . . . . ?
C32 N11 C36 C35 1.1(7) . . . . ?
Ni4 N11 C36 C35 -174.7(3) . . . . ?
C32 N11 C36 C37 180.0(4) . . . . ?
Ni4 N11 C36 C37 4.2(5) . . . . ?
C34 C35 C36 N11 -0.2(7) . . . . ?
C34 C35 C36 C37 -179.0(4) . . . . ?
O54 N12 C37 C36 -179.0(3) . . . . ?
Ni4 N12 C37 C36 0.8(5) . . . . ?
O54 N12 C37 C38 1.2(6) . . . . ?
Ni4 N12 C37 C38 -179.1(4) . . . . ?
N11 C36 C37 N12 -3.2(5) . . . . ?
C35 C36 C37 N12 175.6(4) . . . . ?
N11 C36 C37 C38 176.7(4) . . . . ?
C35 C36 C37 C38 -4.5(7) . . . . ?
O55 N13 C39 C32 -178.5(5) . . . . ?
Ni4 N13 C39 C32 -5.4(7) . . . . ?
O55 N13 C39 C41 -0.8(9) . . . . ?
Ni4 N13 C39 C41 172.2(4) . . . . ?
N11 C32 C39 N13 5.3(7) . . . . ?
C33 C32 C39 N13 -172.5(5) . . . . ?
N11 C32 C39 C41 -172.5(5) . . . . ?
C33 C32 C39 C41 9.7(9) . . . . ?
C21 N7 O50 Ni3 -139.5(3) . . . . ?
Ni1 N7 O50 Ni3 38.0(3) . . . . ?
N8 Ni3 O50 N7 -144.3(2) . . . . ?
O59 Ni3 O50 N7 32.6(2) . . . . ?
N10 Ni3 O50 N7 -67.4(2) . . . . ?
N9 Ni3 O50 N7 139.0(2) . . . . ?
O69 Ni3 O50 N7 -47.3(9) . . . . ?
C19 N6 O51 Ni2 159.6(3) . . . . ?
Ni1 N6 O51 Ni2 -19.8(4) . . . . ?
O54 Ni2 O51 N6 41.6(10) . . . . ?
O57 Ni2 O51 N6 123.4(3) . . . . ?
O68 Ni2 O51 N6 -59.0(3) . . . . ?
O61 Ni2 O51 N6 -148.8(3) . . . . ?
O52 Ni2 O51 N6 32.7(2) . . . . ?
C30 N10 O52 Ni1 139.3(3) . . . . ?
Ni3 N10 O52 Ni1 -36.4(3) . . . . ?
C30 N10 O52 Ni2 -91.8(3) . . . . ?
Ni3 N10 O52 Ni2 92.5(2) . . . . ?
N5 Ni1 O52 N10 -154.0(7) . . . . ?
N6 Ni1 O52 N10 162.1(2) . . . . ?
N7 Ni1 O52 N10 -15.4(2) . . . . ?
N5 Ni1 O52 Ni2 74.3(8) . . . . ?
N6 Ni1 O52 Ni2 30.41(15) . . . . ?
N7 Ni1 O52 Ni2 -147.14(13) . . . . ?
O54 Ni2 O52 N10 13.9(2) . . . . ?
O51 Ni2 O52 N10 -167.2(2) . . . . ?
O57 Ni2 O52 N10 106.8(2) . . . . ?
O68 Ni2 O52 N10 -75.6(2) . . . . ?
O61 Ni2 O52 N10 173.7(13) . . . . ?
O54 Ni2 O52 Ni1 144.25(14) . . . . ?
O51 Ni2 O52 Ni1 -36.88(14) . . . . ?
O57 Ni2 O52 Ni1 -122.85(13) . . . . ?
O68 Ni2 O52 Ni1 54.75(14) . . . . ?
O61 Ni2 O52 Ni1 -56.0(15) . . . . ?
C37 N12 O54 Ni2 -159.5(3) . . . . ?
Ni4 N12 O54 Ni2 20.8(3) . . . . ?
O51 Ni2 O54 N12 137.1(8) . . . . ?
O57 Ni2 O54 N12 55.8(2) . . . . ?
O68 Ni2 O54 N12 -122.2(2) . . . . ?
O61 Ni2 O54 N12 -32.4(2) . . . . ?
O52 Ni2 O54 N12 146.0(2) . . . . ?
O57 C42 O56 Ni4 3.4(6) . . . . ?
C43 C42 O56 Ni4 -176.7(3) . . . . ?
N11 Ni4 O56 C42 126.8(3) . . . . ?
N12 Ni4 O56 C42 48.5(3) . . . . ?
O61 Ni4 O56 C42 -44.6(3) . . . . ?
O58 Ni4 O56 C42 -72(3) . . . . ?
N13 Ni4 O56 C42 -157.9(4) . . . . ?
O56 C42 O57 Ni2 10.4(7) . . . . ?
C43 C42 O57 Ni2 -169.5(3) . . . . ?
O54 Ni2 O57 C42 -73.3(4) . . . . ?
O51 Ni2 O57 C42 113.9(4) . . . . ?
O68 Ni2 O57 C42 67(2) . . . . ?
O61 Ni2 O57 C42 22.5(4) . . . . ?
O52 Ni2 O57 C42 -161.7(4) . . . . ?
O60 C44 O59 Ni3 10.5(7) . . . . ?
C45 C44 O59 Ni3 -167.2(3) . . . . ?
N8 Ni3 O59 C44 -136.5(9) . . . . ?
N10 Ni3 O59 C44 152.6(4) . . . . ?
O50 Ni3 O59 C44 68.8(4) . . . . ?
N9 Ni3 O59 C44 -25.9(4) . . . . ?
O69 Ni3 O59 C44 -119.4(4) . . . . ?
O62 C46 O61 Ni4 18.4(6) . . . . ?
C47 C46 O61 Ni4 -161.0(4) . . . . ?
O62 C46 O61 Ni2 -164.3(3) . . . . ?
C47 C46 O61 Ni2 16.3(7) . . . . ?
N11 Ni4 O61 C46 146.2(9) . . . . ?
N12 Ni4 O61 C46 155.6(3) . . . . ?
O56 Ni4 O61 C46 -110.7(3) . . . . ?
O58 Ni4 O61 C46 68.1(3) . . . . ?
N13 Ni4 O61 C46 -22.5(4) . . . . ?
N11 Ni4 O61 Ni2 -31.8(10) . . . . ?
N12 Ni4 O61 Ni2 -22.48(15) . . . . ?
O56 Ni4 O61 Ni2 71.21(14) . . . . ?
O58 Ni4 O61 Ni2 -109.93(13) . . . . ?
N13 Ni4 O61 Ni2 159.46(16) . . . . ?
O54 Ni2 O61 C46 -146.1(4) . . . . ?
O51 Ni2 O61 C46 35.2(4) . . . . ?
O57 Ni2 O61 C46 121.2(4) . . . . ?
O68 Ni2 O61 C46 -56.6(4) . . . . ?
O52 Ni2 O61 C46 54.2(16) . . . . ?
O54 Ni2 O61 Ni4 31.53(14) . . . . ?
O51 Ni2 O61 Ni4 -147.15(13) . . . . ?
O57 Ni2 O61 Ni4 -61.17(13) . . . . ?
O68 Ni2 O61 Ni4 121.07(13) . . . . ?
O52 Ni2 O61 Ni4 -128.1(14) . . . . ?
