#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:09:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179954 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/49/7024923.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_7024923
loop_
_publ_author_name
'Zhang, Suyun'
'Zhen, Lina'
'Xu, Bin'
'Inglis, Ross'
'Li, Kai'
'Chen, Wenqian'
'Zhang, Yong'
'Konidaris, Konstantis F.'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
'Li, Yahong'
_publ_section_title
;
 Wheel-like Mn(II)6 and Ni(II)6 complexes from the use of
 2-pyridinealdoxime and carboxylates.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3563
_journal_page_last               3571
_journal_paper_doi               10.1039/b922672a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C82 H60 N12 Ni6 O20'
_chemical_formula_weight         1885.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 117.235(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.596(4)
_cell_length_b                   11.2960(11)
_cell_length_c                   26.483(4)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.08
_cell_volume                     8138.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20434
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.5215
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+25.7679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                5534
_reflns_number_total             7542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922672a.txt
_cod_data_source_block           2
_cod_original_cell_volume        8138.2(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7024923
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 0.17349(3) 0.16413(7) 0.03133(3) 0.0382(2) Uani 1 1 d . . .
Ni2 Ni 0.28856(3) 0.04915(7) 0.08234(3) 0.0370(2) Uani 1 1 d . . .
Ni3 Ni 0.33941(3) 0.31838(7) 0.10183(3) 0.0383(2) Uani 1 1 d . . .
O1 O 0.16890(15) 0.3349(3) -0.05888(17) 0.0380(10) Uani 1 1 d . . .
O2 O 0.19275(15) 0.0818(4) -0.02393(17) 0.0399(11) Uani 1 1 d . . .
O3 O 0.24902(15) 0.1899(4) 0.08827(18) 0.0398(11) Uani 1 1 d . . .
O4 O 0.10194(16) 0.1122(4) -0.0179(2) 0.0510(12) Uani 1 1 d . . .
O5 O 0.09623(16) 0.1337(4) -0.10489(19) 0.0493(12) Uani 1 1 d . . .
O6 O 0.17710(16) 0.0234(4) 0.08006(18) 0.0437(11) Uani 1 1 d . . .
O7 O 0.25395(16) -0.0523(4) 0.11777(18) 0.0423(11) Uani 1 1 d . . .
O8 O 0.34568(16) 0.0508(4) 0.16126(18) 0.0435(11) Uani 1 1 d . . .
O9 O 0.38103(16) 0.2305(4) 0.17654(17) 0.0443(11) Uani 1 1 d . . .
N1 N 0.15020(18) 0.2753(5) 0.0774(2) 0.0402(13) Uani 1 1 d . . .
N2 N 0.16434(18) 0.3208(5) -0.0109(2) 0.0382(13) Uani 1 1 d . . .
N3 N 0.31690(19) -0.0985(4) 0.0598(2) 0.0383(13) Uani 1 1 d . . .
N4 N 0.23579(19) 0.0220(5) 0.0017(2) 0.0384(13) Uani 1 1 d . . .
N5 N 0.3386(2) 0.4633(5) 0.1486(2) 0.0436(14) Uani 1 1 d . . .
N6 N 0.27647(19) 0.2891(5) 0.1071(2) 0.0390(13) Uani 1 1 d . . .
C1 C 0.1446(2) 0.2493(7) 0.1238(3) 0.0489(18) Uani 1 1 d . . .
H1 H 0.1496 0.1708 0.1370 0.059 Uiso 1 1 calc R . .
C2 C 0.1322(3) 0.3321(7) 0.1523(3) 0.060(2) Uani 1 1 d . . .
H2 H 0.1279 0.3106 0.1840 0.072 Uiso 1 1 calc R . .
C3 C 0.1261(3) 0.4480(7) 0.1339(4) 0.072(2) Uani 1 1 d . . .
H3 H 0.1180 0.5066 0.1534 0.086 Uiso 1 1 calc R . .
C4 C 0.1320(3) 0.4777(7) 0.0866(3) 0.060(2) Uani 1 1 d . . .
H4 H 0.1282 0.5563 0.0736 0.073 Uiso 1 1 calc R . .
C5 C 0.1435(2) 0.3879(6) 0.0588(3) 0.0445(17) Uani 1 1 d . . .
C6 C 0.1490(2) 0.4083(6) 0.0079(3) 0.0462(17) Uani 1 1 d . . .
H6 H 0.1416 0.4821 -0.0105 0.055 Uiso 1 1 calc R . .
C7 C 0.3596(3) -0.1533(6) 0.0890(3) 0.0490(18) Uani 1 1 d . . .
H7 H 0.3796 -0.1301 0.1268 0.059 Uiso 1 1 calc R . .
C8 C 0.3761(3) -0.2432(7) 0.0662(3) 0.0543(19) Uani 1 1 d . . .
H8 H 0.4069 -0.2786 0.0881 0.065 Uiso 1 1 calc R . .
C9 C 0.3473(3) -0.2795(7) 0.0121(3) 0.058(2) Uani 1 1 d . . .
H9 H 0.3574 -0.3416 -0.0038 0.069 Uiso 1 1 calc R . .
C10 C 0.3026(3) -0.2228(6) -0.0193(3) 0.0491(18) Uani 1 1 d . . .
H10A H 0.2823 -0.2457 -0.0570 0.059 Uiso 1 1 calc R . .
C11 C 0.2882(2) -0.1323(6) 0.0051(3) 0.0403(16) Uani 1 1 d . . .
C12 C 0.2426(2) -0.0660(6) -0.0247(3) 0.0437(17) Uani 1 1 d . . .
H12 H 0.2191 -0.0868 -0.0617 0.052 Uiso 1 1 calc R . .
C13 C 0.3717(3) 0.5499(6) 0.1685(3) 0.057(2) Uani 1 1 d . . .
H13 H 0.3996 0.5460 0.1622 0.068 Uiso 1 1 calc R . .
C14 C 0.3665(3) 0.6457(7) 0.1980(4) 0.074(3) Uani 1 1 d . . .
H14 H 0.3898 0.7070 0.2109 0.088 Uiso 1 1 calc R . .
C15 C 0.3250(4) 0.6487(8) 0.2082(5) 0.095(3) Uani 1 1 d . . .
H15 H 0.3206 0.7115 0.2287 0.114 Uiso 1 1 calc R . .
C16 C 0.2915(3) 0.5585(7) 0.1878(4) 0.074(3) Uani 1 1 d . . .
H16 H 0.2635 0.5589 0.1938 0.089 Uiso 1 1 calc R . .
C17 C 0.2992(3) 0.4666(6) 0.1579(3) 0.0448(17) Uani 1 1 d . . .
C18 C 0.2652(3) 0.3665(6) 0.1350(3) 0.0473(18) Uani 1 1 d . . .
H18 H 0.2369 0.3592 0.1402 0.057 Uiso 1 1 calc R . .
C19 C 0.0802(2) 0.1016(6) -0.0714(3) 0.0424(16) Uani 1 1 d . . .
C20 C 0.0297(2) 0.0496(6) -0.0984(3) 0.0439(17) Uani 1 1 d . . .
C21 C 0.0015(3) 0.0581(7) -0.1563(3) 0.059(2) Uani 1 1 d . . .
H21 H 0.0147 0.0930 -0.1784 0.071 Uiso 1 1 calc R . .
C22 C -0.0466(3) 0.0154(9) -0.1825(4) 0.086(3) Uani 1 1 d . . .
H22 H -0.0656 0.0237 -0.2219 0.103 Uiso 1 1 calc R . .
C23 C -0.0660(3) -0.0381(9) -0.1514(4) 0.085(3) Uani 1 1 d . . .
H23 H -0.0982 -0.0682 -0.1693 0.102 Uiso 1 1 calc R . .
C24 C -0.0382(3) -0.0477(9) -0.0937(4) 0.081(3) Uani 1 1 d . . .
H24 H -0.0517 -0.0837 -0.0719 0.097 Uiso 1 1 calc R . .
C25 C 0.0098(3) -0.0045(7) -0.0670(3) 0.062(2) Uani 1 1 d . . .
H25 H 0.0286 -0.0124 -0.0275 0.074 Uiso 1 1 calc R . .
C26 C 0.2109(3) -0.0416(6) 0.1136(3) 0.0419(16) Uani 1 1 d . . .
C27 C 0.2000(2) -0.1189(6) 0.1529(3) 0.0400(16) Uani 1 1 d . . .
C28 C 0.1524(3) -0.1501(7) 0.1386(3) 0.066(2) Uani 1 1 d . . .
H28 H 0.1265 -0.1226 0.1046 0.079 Uiso 1 1 calc R . .
C29 C 0.1426(3) -0.2236(8) 0.1754(4) 0.082(3) Uani 1 1 d . . .
H29 H 0.1100 -0.2450 0.1656 0.098 Uiso 1 1 calc R . .
C30 C 0.1794(4) -0.2635(8) 0.2244(4) 0.072(3) Uani 1 1 d . . .
H30 H 0.1725 -0.3124 0.2487 0.086 Uiso 1 1 calc R . .
C31 C 0.2272(3) -0.2316(7) 0.2386(3) 0.066(2) Uani 1 1 d . . .
H31 H 0.2531 -0.2595 0.2725 0.080 Uiso 1 1 calc R . .
C32 C 0.2372(3) -0.1591(7) 0.2032(3) 0.059(2) Uani 1 1 d . . .
H32 H 0.2699 -0.1368 0.2137 0.071 Uiso 1 1 calc R . .
C33 C 0.3791(2) 0.1244(6) 0.1892(3) 0.0416(16) Uani 1 1 d . . .
C34 C 0.4207(2) 0.0802(6) 0.2435(3) 0.0415(16) Uani 1 1 d . . .
C35 C 0.4234(3) -0.0364(7) 0.2594(3) 0.057(2) Uani 1 1 d . . .
H35 H 0.3977 -0.0883 0.2371 0.069 Uiso 1 1 calc R . .
C36 C 0.4625(3) -0.0786(8) 0.3070(4) 0.072(2) Uani 1 1 d . . .
H36 H 0.4636 -0.1591 0.3166 0.086 Uiso 1 1 calc R . .
C37 C 0.5002(3) -0.0050(9) 0.3409(4) 0.079(3) Uani 1 1 d . . .
H37 H 0.5269 -0.0346 0.3736 0.094 Uiso 1 1 calc R . .
C38 C 0.4986(3) 0.1148(9) 0.3262(4) 0.084(3) Uani 1 1 d . . .
H38 H 0.5240 0.1667 0.3491 0.101 Uiso 1 1 calc R . .
C39 C 0.4590(3) 0.1550(7) 0.2779(3) 0.065(2) Uani 1 1 d . . .
H39 H 0.4579 0.2351 0.2678 0.078 Uiso 1 1 calc R . .
O10 O 0.4650(9) 0.181(2) 0.0143(10) 0.170(5) Uani 0.454(12) 1 d PD A 1
C40 C 0.5092(13) 0.222(4) 0.0141(18) 0.170(5) Uani 0.454(12) 1 d PD A 1
C41 C 0.5184(19) 0.155(4) -0.029(2) 0.170(5) Uani 0.454(12) 1 d PD A 1
O10' O 0.5134(8) 0.174(2) 0.0405(10) 0.170(5) Uani 0.546(12) 1 d PD A 2
C41' C 0.5497(11) 0.083(3) -0.0203(13) 0.170(5) Uani 0.546(12) 1 d PD A 2
C40' C 0.5220(15) 0.176(3) -0.0086(14) 0.170(5) Uani 0.546(12) 1 d PD A 2
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'
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
O6 Ni1 O2 98.69(18) . .
O6 Ni1 N2 170.3(2) . .
O2 Ni1 N2 90.8(2) . .
O6 Ni1 O4 84.94(18) . .
O2 Ni1 O4 89.33(18) . .
N2 Ni1 O4 93.47(19) . .
O6 Ni1 N1 91.9(2) . .
O2 Ni1 N1 169.21(19) . .
N2 Ni1 N1 78.5(2) . .
O4 Ni1 N1 89.6(2) . .
O6 Ni1 O3 86.01(17) . .
O2 Ni1 O3 89.65(16) . .
N2 Ni1 O3 95.86(18) . .
O4 Ni1 O3 170.63(18) . .
N1 Ni1 O3 93.11(18) . .
O8 Ni2 N4 170.7(2) . .
O8 Ni2 O3 100.09(17) . .
N4 Ni2 O3 89.13(19) . .
O8 Ni2 O7 85.15(17) . .
N4 Ni2 O7 93.93(19) . .
O3 Ni2 O7 87.23(17) . .
O8 Ni2 N3 91.6(2) . .
N4 Ni2 N3 79.2(2) . .
O3 Ni2 N3 168.30(19) . .
O7 Ni2 N3 93.08(18) . .
O8 Ni2 O1 86.63(17) . 7
N4 Ni2 O1 94.82(18) . 7
O3 Ni2 O1 90.37(16) . 7
O7 Ni2 O1 170.90(17) . 7
N3 Ni2 O1 91.05(18) . 7
O5 Ni3 N6 171.7(2) 7 .
O5 Ni3 O1 97.00(18) 7 7
N6 Ni3 O1 91.15(19) . 7
O5 Ni3 O9 85.82(18) 7 .
N6 Ni3 O9 92.56(19) . .
O1 Ni3 O9 89.48(17) 7 .
O5 Ni3 N5 92.5(2) 7 .
N6 Ni3 N5 79.3(2) . .
O1 Ni3 N5 170.2(2) 7 .
O9 Ni3 N5 88.71(19) . .
O5 Ni3 O2 84.67(17) 7 7
N6 Ni3 O2 96.89(18) . 7
O1 Ni3 O2 91.41(16) 7 7
O9 Ni3 O2 170.49(17) . 7
N5 Ni3 O2 91.97(18) . 7
N2 O1 Ni3 112.8(3) . 7
N2 O1 Ni2 133.5(3) . 7
Ni3 O1 Ni2 107.37(19) 7 7
N4 O2 Ni1 113.8(3) . .
N4 O2 Ni3 130.9(3) . 7
Ni1 O2 Ni3 107.11(19) . 7
N6 O3 Ni2 112.5(3) . .
N6 O3 Ni1 131.8(3) . .
Ni2 O3 Ni1 109.18(18) . .
C19 O4 Ni1 126.7(4) . .
C19 O5 Ni3 138.3(4) . 7
C26 O6 Ni1 134.8(4) . .
C26 O7 Ni2 129.4(4) . .
C33 O8 Ni2 134.3(4) . .
C33 O9 Ni3 129.4(4) . .
C5 N1 C1 118.5(6) . .
C5 N1 Ni1 113.0(4) . .
C1 N1 Ni1 128.3(5) . .
C6 N2 O1 119.1(5) . .
C6 N2 Ni1 115.8(5) . .
O1 N2 Ni1 124.8(4) . .
C7 N3 C11 118.3(6) . .
C7 N3 Ni2 129.2(5) . .
C11 N3 Ni2 112.2(4) . .
C12 N4 O2 118.4(5) . .
C12 N4 Ni2 116.2(5) . .
O2 N4 Ni2 125.1(4) . .
C13 N5 C17 119.6(6) . .
C13 N5 Ni3 127.2(5) . .
C17 N5 Ni3 113.2(5) . .
C18 N6 O3 119.3(6) . .
C18 N6 Ni3 116.2(5) . .
O3 N6 Ni3 124.2(4) . .
N1 C1 C2 122.7(7) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 119.0(7) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 119.7(8) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 118.1(7) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 C4 122.0(7) . .
N1 C5 C6 115.3(6) . .
C4 C5 C6 122.7(7) . .
N2 C6 C5 117.0(6) . .
N2 C6 H6 121.5 . .
C5 C6 H6 121.5 . .
N3 C7 C8 122.9(7) . .
N3 C7 H7 118.6 . .
C8 C7 H7 118.6 . .
C9 C8 C7 119.4(7) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 118.5(7) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 119.8(7) . .
C11 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
N3 C11 C10 121.1(6) . .
N3 C11 C12 115.2(6) . .
C10 C11 C12 123.8(6) . .
N4 C12 C11 117.1(6) . .
N4 C12 H12 121.5 . .
C11 C12 H12 121.5 . .
N5 C13 C14 122.2(8) . .
N5 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C15 118.2(8) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C16 C15 C14 118.8(8) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 119.3(9) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
N5 C17 C16 121.8(7) . .
N5 C17 C18 115.4(6) . .
C16 C17 C18 122.7(7) . .
N6 C18 C17 115.8(6) . .
N6 C18 H18 122.1 . .
C17 C18 H18 122.1 . .
O5 C19 O4 126.4(6) . .
O5 C19 C20 115.6(6) . .
O4 C19 C20 118.0(6) . .
C21 C20 C25 118.4(6) . .
C21 C20 C19 119.4(6) . .
C25 C20 C19 122.2(6) . .
C20 C21 C22 120.9(7) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C23 C22 C21 120.4(8) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 119.4(8) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C23 C24 C25 120.5(8) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C20 C25 C24 120.3(7) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
O6 C26 O7 127.1(6) . .
O6 C26 C27 117.4(6) . .
O7 C26 C27 115.5(6) . .
C32 C27 C28 119.0(7) . .
C32 C27 C26 121.0(6) . .
C28 C27 C26 120.0(6) . .
C27 C28 C29 119.6(8) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 120.9(8) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 119.2(8) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C32 C31 C30 120.5(8) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C27 C32 C31 120.8(8) . .
C27 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
O9 C33 O8 126.8(6) . .
O9 C33 C34 116.7(6) . .
O8 C33 C34 116.5(6) . .
C35 C34 C39 117.8(7) . .
C35 C34 C33 121.1(7) . .
C39 C34 C33 121.0(6) . .
C36 C35 C34 121.4(8) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C35 C36 C37 120.8(8) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C36 C37 C38 119.4(8) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 118.8(8) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C38 C39 C34 121.8(8) . .
C38 C39 H39 119.1 . .
C34 C39 H39 119.1 . .
O10 C40 C41 110(3) . .
O10' C40' C41' 123(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O6 2.018(4) .
Ni1 O2 2.035(4) .
Ni1 N2 2.043(5) .
Ni1 O4 2.055(4) .
Ni1 N1 2.090(5) .
Ni1 O3 2.124(4) .
Ni2 O8 2.020(4) .
Ni2 N4 2.027(5) .
Ni2 O3 2.047(4) .
Ni2 O7 2.055(4) .
Ni2 N3 2.089(5) .
Ni2 O1 2.129(4) 7
Ni3 O5 2.008(4) 7
Ni3 N6 2.020(5) .
Ni3 O1 2.023(4) 7
Ni3 O9 2.053(4) .
Ni3 N5 2.061(5) .
Ni3 O2 2.153(4) 7
O1 N2 1.350(6) .
O1 Ni3 2.023(4) 7
O1 Ni2 2.129(4) 7
O2 N4 1.354(6) .
O2 Ni3 2.153(4) 7
O3 N6 1.351(6) .
O4 C19 1.266(8) .
O5 C19 1.246(8) .
O5 Ni3 2.008(4) 7
O6 C26 1.248(8) .
O7 C26 1.276(7) .
O8 C33 1.261(7) .
O9 C33 1.253(8) .
N1 C5 1.345(8) .
N1 C1 1.348(8) .
N2 C6 1.289(8) .
N3 C7 1.329(8) .
N3 C11 1.359(8) .
N4 C12 1.285(8) .
N5 C13 1.332(8) .
N5 C17 1.337(8) .
N6 C18 1.289(8) .
C1 C2 1.360(10) .
C1 H1 0.9400 .
C2 C3 1.379(10) .
C2 H2 0.9400 .
C3 C4 1.388(10) .
C3 H3 0.9400 .
C4 C5 1.390(9) .
C4 H4 0.9400 .
C5 C6 1.451(9) .
C6 H6 0.9400 .
C7 C8 1.388(9) .
C7 H7 0.9400 .
C8 C9 1.359(10) .
C8 H8 0.9400 .
C9 C10 1.388(10) .
C9 H9 0.9400 .
C10 C11 1.386(9) .
C10 H10A 0.9400 .
C11 C12 1.457(9) .
C12 H12 0.9400 .
C13 C14 1.387(10) .
C13 H13 0.9400 .
C14 C15 1.412(12) .
C14 H14 0.9400 .
C15 C16 1.370(11) .
C15 H15 0.9400 .
C16 C17 1.388(10) .
C16 H16 0.9400 .
C17 C18 1.467(9) .
C18 H18 0.9400 .
C19 C20 1.495(9) .
C20 C21 1.376(9) .
C20 C25 1.379(9) .
C21 C22 1.392(10) .
C21 H21 0.9400 .
C22 C23 1.358(11) .
C22 H22 0.9400 .
C23 C24 1.372(11) .
C23 H23 0.9400 .
C24 C25 1.394(10) .
C24 H24 0.9400 .
C25 H25 0.9400 .
C26 C27 1.507(9) .
C27 C32 1.375(9) .
C27 C28 1.374(9) .
C28 C29 1.413(10) .
C28 H28 0.9400 .
C29 C30 1.347(11) .
C29 H29 0.9400 .
C30 C31 1.383(11) .
C30 H30 0.9400 .
C31 C32 1.380(10) .
C31 H31 0.9400 .
C32 H32 0.9400 .
C33 C34 1.505(9) .
C34 C35 1.375(9) .
C34 C39 1.394(9) .
C35 C36 1.366(10) .
C35 H35 0.9400 .
C36 C37 1.372(12) .
C36 H36 0.9400 .
C37 C38 1.402(12) .
C37 H37 0.9400 .
C38 C39 1.375(10) .
C38 H38 0.9400 .
C39 H39 0.9400 .
O10 C40 1.430(19) .
C40 C41 1.494(19) .
O10' C40' 1.439(18) .
C41' C40' 1.465(19) .
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_4
O6 Ni1 O2 N4 -54.1(4) . .
N2 Ni1 O2 N4 127.7(4) . .
O4 Ni1 O2 N4 -138.9(4) . .
N1 Ni1 O2 N4 136.8(9) . .
O3 Ni1 O2 N4 31.8(4) . .
O6 Ni1 O2 Ni3 153.80(18) . 7
N2 Ni1 O2 Ni3 -24.4(2) . 7
O4 Ni1 O2 Ni3 69.0(2) . 7
N1 Ni1 O2 Ni3 -15.4(11) . 7
O3 Ni1 O2 Ni3 -120.29(19) . 7
O8 Ni2 O3 N6 52.5(4) . .
N4 Ni2 O3 N6 -129.0(4) . .
O7 Ni2 O3 N6 137.0(4) . .
N3 Ni2 O3 N6 -131.2(8) . .
O1 Ni2 O3 N6 -34.2(4) 7 .
O8 Ni2 O3 Ni1 -152.34(19) . .
N4 Ni2 O3 Ni1 26.2(2) . .
O7 Ni2 O3 Ni1 -67.8(2) . .
N3 Ni2 O3 Ni1 24.0(10) . .
O1 Ni2 O3 Ni1 121.0(2) 7 .
O6 Ni1 O3 N6 -146.5(5) . .
O2 Ni1 O3 N6 114.8(5) . .
N2 Ni1 O3 N6 24.0(5) . .
O4 Ni1 O3 N6 -161.5(10) . .
N1 Ni1 O3 N6 -54.8(5) . .
O6 Ni1 O3 Ni2 64.8(2) . .
O2 Ni1 O3 Ni2 -33.9(2) . .
N2 Ni1 O3 Ni2 -124.7(2) . .
O4 Ni1 O3 Ni2 49.8(12) . .
N1 Ni1 O3 Ni2 156.5(2) . .
O6 Ni1 O4 C19 -132.7(6) . .
O2 Ni1 O4 C19 -33.9(6) . .
N2 Ni1 O4 C19 56.9(6) . .
N1 Ni1 O4 C19 135.3(6) . .
O3 Ni1 O4 C19 -117.7(11) . .
O2 Ni1 O6 C26 66.3(6) . .
N2 Ni1 O6 C26 -124.2(11) . .
O4 Ni1 O6 C26 154.9(6) . .
N1 Ni1 O6 C26 -115.7(6) . .
O3 Ni1 O6 C26 -22.7(6) . .
O8 Ni2 O7 C26 131.8(5) . .
N4 Ni2 O7 C26 -57.6(5) . .
O3 Ni2 O7 C26 31.4(5) . .
N3 Ni2 O7 C26 -136.9(5) . .
O1 Ni2 O7 C26 106.3(11) 7 .
N4 Ni2 O8 C33 127.0(12) . .
O3 Ni2 O8 C33 -62.0(6) . .
O7 Ni2 O8 C33 -148.3(6) . .
N3 Ni2 O8 C33 118.7(6) . .
O1 Ni2 O8 C33 27.7(6) 7 .
O5 Ni3 O9 C33 -126.6(6) 7 .
N6 Ni3 O9 C33 61.6(6) . .
O1 Ni3 O9 C33 -29.5(6) 7 .
N5 Ni3 O9 C33 140.8(6) . .
O2 Ni3 O9 C33 -124.9(10) 7 .
O6 Ni1 N1 C5 178.8(5) . .
O2 Ni1 N1 C5 -11.9(12) . .
N2 Ni1 N1 C5 -2.7(4) . .
O4 Ni1 N1 C5 -96.3(5) . .
O3 Ni1 N1 C5 92.7(5) . .
O6 Ni1 N1 C1 3.5(5) . .
O2 Ni1 N1 C1 172.8(8) . .
N2 Ni1 N1 C1 -178.0(6) . .
O4 Ni1 N1 C1 88.4(5) . .
O3 Ni1 N1 C1 -82.6(5) . .
Ni3 O1 N2 C6 -152.0(5) 7 .
Ni2 O1 N2 C6 60.4(7) 7 .
Ni3 O1 N2 Ni1 21.5(5) 7 .
Ni2 O1 N2 Ni1 -126.1(4) 7 .
O6 Ni1 N2 C6 7.7(14) . .
O2 Ni1 N2 C6 177.3(5) . .
O4 Ni1 N2 C6 87.9(5) . .
N1 Ni1 N2 C6 -1.0(5) . .
O3 Ni1 N2 C6 -93.0(5) . .
O6 Ni1 N2 O1 -166.0(9) . .
O2 Ni1 N2 O1 3.5(4) . .
O4 Ni1 N2 O1 -85.9(4) . .
N1 Ni1 N2 O1 -174.8(4) . .
O3 Ni1 N2 O1 93.2(4) . .
O8 Ni2 N3 C7 -5.9(6) . .
N4 Ni2 N3 C7 175.5(6) . .
O3 Ni2 N3 C7 177.7(8) . .
O7 Ni2 N3 C7 -91.1(6) . .
O1 Ni2 N3 C7 80.7(5) 7 .
O8 Ni2 N3 C11 -179.0(4) . .
N4 Ni2 N3 C11 2.3(4) . .
O3 Ni2 N3 C11 4.5(11) . .
O7 Ni2 N3 C11 95.7(4) . .
O1 Ni2 N3 C11 -92.4(4) 7 .
Ni1 O2 N4 C12 154.1(5) . .
Ni3 O2 N4 C12 -62.1(7) 7 .
Ni1 O2 N4 Ni2 -19.4(5) . .
Ni3 O2 N4 Ni2 124.3(4) 7 .
O8 Ni2 N4 C12 -8.1(15) . .
O3 Ni2 N4 C12 -179.2(5) . .
O7 Ni2 N4 C12 -92.1(5) . .
N3 Ni2 N4 C12 0.3(5) . .
O1 Ni2 N4 C12 90.5(5) 7 .
O8 Ni2 N4 O2 165.6(10) . .
O3 Ni2 N4 O2 -5.5(4) . .
O7 Ni2 N4 O2 81.6(4) . .
N3 Ni2 N4 O2 174.0(5) . .
O1 Ni2 N4 O2 -95.8(4) 7 .
O5 Ni3 N5 C13 1.7(6) 7 .
N6 Ni3 N5 C13 -179.7(6) . .
O1 Ni3 N5 C13 166.9(9) 7 .
O9 Ni3 N5 C13 87.4(6) . .
O2 Ni3 N5 C13 -83.1(6) 7 .
O5 Ni3 N5 C17 -179.4(5) 7 .
N6 Ni3 N5 C17 -0.8(4) . .
O1 Ni3 N5 C17 -14.2(14) 7 .
O9 Ni3 N5 C17 -93.7(5) . .
O2 Ni3 N5 C17 95.8(5) 7 .
Ni2 O3 N6 C18 -151.2(5) . .
Ni1 O3 N6 C18 60.9(7) . .
Ni2 O3 N6 Ni3 22.1(5) . .
Ni1 O3 N6 Ni3 -125.8(4) . .
O5 Ni3 N6 C18 9.3(17) 7 .
O1 Ni3 N6 C18 177.4(5) 7 .
O9 Ni3 N6 C18 87.9(5) . .
N5 Ni3 N6 C18 -0.3(5) . .
O2 Ni3 N6 C18 -91.0(5) 7 .
O5 Ni3 N6 O3 -164.1(12) 7 .
O1 Ni3 N6 O3 3.9(4) 7 .
O9 Ni3 N6 O3 -85.6(4) . .
N5 Ni3 N6 O3 -173.8(5) . .
O2 Ni3 N6 O3 95.5(4) 7 .
C5 N1 C1 C2 0.5(10) . .
Ni1 N1 C1 C2 175.6(6) . .
N1 C1 C2 C3 -1.5(12) . .
C1 C2 C3 C4 0.9(13) . .
C2 C3 C4 C5 0.6(13) . .
C1 N1 C5 C4 1.1(10) . .
Ni1 N1 C5 C4 -174.7(6) . .
C1 N1 C5 C6 -178.6(6) . .
Ni1 N1 C5 C6 5.6(7) . .
C3 C4 C5 N1 -1.6(11) . .
C3 C4 C5 C6 178.0(7) . .
O1 N2 C6 C5 178.5(5) . .
Ni1 N2 C6 C5 4.4(8) . .
N1 C5 C6 N2 -6.8(9) . .
C4 C5 C6 N2 173.5(7) . .
C11 N3 C7 C8 -0.1(10) . .
Ni2 N3 C7 C8 -172.8(5) . .
N3 C7 C8 C9 -1.3(11) . .
C7 C8 C9 C10 1.7(11) . .
C8 C9 C10 C11 -0.8(11) . .
C7 N3 C11 C10 1.0(9) . .
Ni2 N3 C11 C10 174.9(5) . .
C7 N3 C11 C12 -178.4(6) . .
Ni2 N3 C11 C12 -4.4(7) . .
C9 C10 C11 N3 -0.6(10) . .
C9 C10 C11 C12 178.7(7) . .
O2 N4 C12 C11 -177.0(5) . .
Ni2 N4 C12 C11 -2.9(8) . .
N3 C11 C12 N4 5.0(9) . .
C10 C11 C12 N4 -174.4(6) . .
C17 N5 C13 C14 -1.1(10) . .
Ni3 N5 C13 C14 177.8(6) . .
N5 C13 C14 C15 1.6(12) . .
C13 C14 C15 C16 -1.2(14) . .
C14 C15 C16 C17 0.4(15) . .
C13 N5 C17 C16 0.2(10) . .
Ni3 N5 C17 C16 -178.8(6) . .
C13 N5 C17 C18 -179.3(6) . .
Ni3 N5 C17 C18 1.7(7) . .
C15 C16 C17 N5 0.1(13) . .
C15 C16 C17 C18 179.6(8) . .
O3 N6 C18 C17 175.1(5) . .
Ni3 N6 C18 C17 1.3(8) . .
N5 C17 C18 N6 -2.0(9) . .
C16 C17 C18 N6 178.5(7) . .
Ni3 O5 C19 O4 15.6(12) 7 .
Ni3 O5 C19 C20 -166.7(5) 7 .
Ni1 O4 C19 O5 -9.0(10) . .
Ni1 O4 C19 C20 173.3(4) . .
O5 C19 C20 C21 -10.6(10) . .
O4 C19 C20 C21 167.3(7) . .
O5 C19 C20 C25 170.9(7) . .
O4 C19 C20 C25 -11.2(10) . .
C25 C20 C21 C22 1.5(12) . .
C19 C20 C21 C22 -177.1(8) . .
C20 C21 C22 C23 -1.6(15) . .
C21 C22 C23 C24 1.3(16) . .
C22 C23 C24 C25 -0.8(16) . .
C21 C20 C25 C24 -1.0(12) . .
C19 C20 C25 C24 177.5(7) . .
C23 C24 C25 C20 0.7(14) . .
Ni1 O6 C26 O7 -16.6(11) . .
Ni1 O6 C26 C27 165.0(4) . .
Ni2 O7 C26 O6 11.3(10) . .
Ni2 O7 C26 C27 -170.3(4) . .
O6 C26 C27 C32 -156.1(7) . .
O7 C26 C27 C32 25.3(9) . .
O6 C26 C27 C28 23.7(10) . .
O7 C26 C27 C28 -154.9(7) . .
C32 C27 C28 C29 -0.8(12) . .
C26 C27 C28 C29 179.3(7) . .
C27 C28 C29 C30 0.1(14) . .
C28 C29 C30 C31 0.0(14) . .
C29 C30 C31 C32 0.5(13) . .
C28 C27 C32 C31 1.3(11) . .
C26 C27 C32 C31 -178.8(7) . .
C30 C31 C32 C27 -1.2(12) . .
Ni3 O9 C33 O8 -11.7(10) . .
Ni3 O9 C33 C34 168.8(4) . .
Ni2 O8 C33 O9 12.0(11) . .
Ni2 O8 C33 C34 -168.5(4) . .
O9 C33 C34 C35 -176.2(6) . .
O8 C33 C34 C35 4.3(10) . .
O9 C33 C34 C39 0.4(10) . .
O8 C33 C34 C39 -179.1(7) . .
C39 C34 C35 C36 -0.7(11) . .
C33 C34 C35 C36 176.1(7) . .
C34 C35 C36 C37 0.8(13) . .
C35 C36 C37 C38 -0.3(14) . .
C36 C37 C38 C39 -0.3(15) . .
C37 C38 C39 C34 0.5(14) . .
C35 C34 C39 C38 0.0(12) . .
C33 C34 C39 C38 -176.7(8) . .
