#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/70/4317031.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_4317031
loop_
_publ_author_name
'Constantina Papatriantafyllopoulou'
'Theocharis C. Stamatatos'
'Wolfgang Wernsdorfer'
'Simon J. Teat'
'Anastasios J. Tasiopoulos'
'Albert Escuer'
'Spyros P. Perlepes'
_publ_section_title
;
 Combining Azide, Carboxylate, and 2-Pyridyloximate Ligands in
 Transition-Metal Chemistry: Ferromagnetic NiII5 Clusters with a Bowtie
 Skeleton
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10486
_journal_page_last               10496
_journal_paper_doi               10.1021/ic1014829
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C27 H27 N10 Ni2.5 O6'
_chemical_formula_weight         734.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.048(6)
_cell_angle_beta                 100.118(5)
_cell_angle_gamma                109.835(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7355(6)
_cell_length_b                   12.0289(7)
_cell_length_c                   13.8700(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1617.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.502
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0313
_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)+(0.0421P)²+0.8328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                4498
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1014829_si_003_1.cif
_cod_data_source_block           ne374_sq
_cod_original_cell_volume        1617.18(16)
_cod_original_formula_sum        'C27 H27 N10 Ni2.50 O6'
_cod_database_code               4317031
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
C1 C 0.0210(2) 0.1878(3) -0.4666(2) 0.0182(6) Uani 1 1 d . . .
H1 H -0.0127 0.1040 -0.4698 0.022 Uiso 1 1 calc R . .
C2 C 0.0457(3) 0.1995(3) -0.5571(2) 0.0222(6) Uani 1 1 d . . .
H2 H 0.0308 0.1253 -0.6197 0.027 Uiso 1 1 calc R . .
C3 C 0.0931(3) 0.3240(3) -0.5525(2) 0.0224(7) Uani 1 1 d . . .
H3 H 0.1112 0.3346 -0.6121 0.027 Uiso 1 1 calc R . .
C4 C 0.1135(3) 0.4326(3) -0.4590(2) 0.0211(6) Uani 1 1 d . . .
H4 H 0.1431 0.5163 -0.4560 0.025 Uiso 1 1 calc R . .
C5 C 0.0895(2) 0.4157(3) -0.3690(2) 0.0161(6) Uani 1 1 d . . .
C6 C 0.1078(2) 0.5238(3) -0.2643(2) 0.0151(6) Uani 1 1 d . . .
C7 C 0.1627(3) 0.6649(3) -0.2437(2) 0.0168(6) Uani 1 1 d . . .
C8 C 0.1017(3) 0.7436(3) -0.2027(2) 0.0212(6) Uani 1 1 d . . .
H8 H 0.0282 0.7091 -0.1861 0.025 Uiso 1 1 calc R . .
C9 C 0.1516(3) 0.8742(3) -0.1867(2) 0.0270(7) Uani 1 1 d . . .
H9 H 0.1111 0.9268 -0.1592 0.032 Uiso 1 1 calc R . .
C10 C 0.2605(3) 0.9262(3) -0.2113(2) 0.0307(8) Uani 1 1 d . . .
H10 H 0.2926 1.0131 -0.2016 0.037 Uiso 1 1 calc R . .
C11 C 0.3212(3) 0.8492(3) -0.2502(2) 0.0301(8) Uani 1 1 d . . .
H11 H 0.3947 0.8844 -0.2665 0.036 Uiso 1 1 calc R . .
C12 C 0.2745(3) 0.7199(3) -0.2654(2) 0.0223(7) Uani 1 1 d . . .
H12 H 0.3177 0.6695 -0.2902 0.027 Uiso 1 1 calc R . .
C13 C -0.5304(2) 0.0634(3) -0.3693(2) 0.0179(6) Uani 1 1 d . . .
H13 H -0.5104 -0.0081 -0.3830 0.022 Uiso 1 1 calc R . .
C14 C -0.6453(3) 0.0430(3) -0.4355(2) 0.0223(7) Uani 1 1 d . . .
H14 H -0.7026 -0.0406 -0.4918 0.027 Uiso 1 1 calc R . .
C15 C -0.6730(3) 0.1503(3) -0.4157(2) 0.0264(7) Uani 1 1 d . . .
H15 H -0.7497 0.1397 -0.4590 0.032 Uiso 1 1 calc R . .
C16 C -0.5860(3) 0.2740(3) -0.3311(2) 0.0217(6) Uani 1 1 d . . .
H16 H -0.6035 0.3469 -0.3178 0.026 Uiso 1 1 calc R . .
C17 C -0.4728(2) 0.2876(3) -0.2667(2) 0.0160(6) Uani 1 1 d . . .
C18 C -0.3708(2) 0.4156(3) -0.1762(2) 0.0147(6) Uani 1 1 d . . .
C19 C -0.3893(3) 0.5382(3) -0.1403(2) 0.0177(6) Uani 1 1 d . . .
C20 C -0.2987(3) 0.6528(3) -0.1364(2) 0.0233(7) Uani 1 1 d . . .
H20 H -0.2265 0.6522 -0.1551 0.028 Uiso 1 1 calc R . .
C21 C -0.3166(3) 0.7670(3) -0.1048(3) 0.0289(7) Uani 1 1 d . . .
H21 H -0.2563 0.8429 -0.1021 0.035 Uiso 1 1 calc R . .
C22 C -0.4241(3) 0.7685(3) -0.0771(2) 0.0284(7) Uani 1 1 d . . .
H22 H -0.4361 0.8451 -0.0568 0.034 Uiso 1 1 calc R . .
C23 C -0.5134(3) 0.6568(3) -0.0794(2) 0.0251(7) Uani 1 1 d . . .
H23 H -0.5847 0.6587 -0.0595 0.030 Uiso 1 1 calc R . .
C24 C -0.4965(3) 0.5414(3) -0.1116(2) 0.0199(6) Uani 1 1 d . . .
H24 H -0.5572 0.4659 -0.1139 0.024 Uiso 1 1 calc R . .
C25 C -0.1938(3) 0.0118(3) -0.3005(2) 0.0174(6) Uani 1 1 d . . .
C26 C 0.2060(3) 0.2159(3) -0.1598(2) 0.0237(7) Uani 1 1 d . . .
H26A H 0.1540 0.1603 -0.1340 0.035 Uiso 1 1 calc R . .
H26B H 0.2951 0.2523 -0.1171 0.035 Uiso 1 1 calc R . .
H26C H 0.1928 0.1644 -0.2356 0.035 Uiso 1 1 calc R . .
C27 C -0.3508(3) 0.0983(3) -0.0500(2) 0.0243(7) Uani 1 1 d . . .
H27A H -0.4306 0.0357 -0.1088 0.036 Uiso 1 1 calc R . .
H27B H -0.3644 0.1153 0.0191 0.036 Uiso 1 1 calc R . .
H27C H -0.2890 0.0625 -0.0544 0.036 Uiso 1 1 calc R . .
N1 N 0.04390(19) 0.2928(2) -0.37429(17) 0.0145(5) Uani 1 1 d . . .
N2 N 0.06771(19) 0.4836(2) -0.19592(16) 0.0137(5) Uani 1 1 d . . .
N3 N -0.4461(2) 0.1817(2) -0.28613(17) 0.0150(5) Uani 1 1 d . . .
N4 N -0.2657(2) 0.4095(2) -0.13533(16) 0.0139(5) Uani 1 1 d . . .
N5 N -0.06899(19) 0.3016(2) -0.10850(16) 0.0128(5) Uani 1 1 d U . .
N6 N -0.0467(2) 0.2329(2) -0.06709(17) 0.0164(5) Uani 1 1 d U . .
N7 N -0.0280(2) 0.1671(2) -0.03083(19) 0.0223(6) Uani 1 1 d . . .
N8 N -0.1951(2) 0.2634(2) -0.32159(17) 0.0155(5) Uani 1 1 d U . .
N9 N -0.2052(2) 0.3450(3) -0.34963(19) 0.0230(6) Uani 1 1 d U . .
N10 N -0.2138(3) 0.4227(3) -0.3771(3) 0.0434(8) Uani 1 1 d . . .
O1 O 0.07976(16) 0.57276(17) -0.09792(13) 0.0142(4) Uani 1 1 d . . .
O2 O -0.16717(16) 0.51781(16) -0.05242(13) 0.0138(4) Uani 1 1 d . . .
O3 O -0.08869(17) 0.08342(17) -0.30339(14) 0.0186(4) Uani 1 1 d . . .
O4 O -0.27550(17) 0.04400(17) -0.26636(14) 0.0176(4) Uani 1 1 d . . .
O5 O 0.17041(18) 0.32159(19) -0.14913(16) 0.0177(4) Uani 1 1 d . . .
O6 O -0.30343(18) 0.21924(19) -0.05893(15) 0.0169(4) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.5000 0.0000 0.01122(12) Uani 1 2 d S . .
Ni2 Ni -0.01214(3) 0.28620(3) -0.24518(2) 0.01311(10) Uani 1 1 d . . .
Ni3 Ni -0.26319(3) 0.23088(3) -0.19942(2) 0.01286(10) Uani 1 1 d . . .
H5 H 0.183(3) 0.363(3) -0.088(3) 0.023(9) Uiso 1 1 d . . .
H6 H -0.235(3) 0.270(4) -0.007(3) 0.045(11) Uiso 1 1 d . . .
H25 H -0.214(3) -0.085(3) -0.330(2) 0.020(7) Uiso 1 1 d . . .
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
_geom_angle_publ_flag
N1 C1 C2 122.3(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C6 115.1(2) . . ?
C4 C5 C6 124.7(2) . . ?
N2 C6 C5 114.1(2) . . ?
N2 C6 C7 124.2(2) . . ?
C5 C6 C7 121.7(2) . . ?
C12 C7 C8 119.0(2) . . ?
C12 C7 C6 120.9(2) . . ?
C8 C7 C6 120.0(2) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N3 C13 C14 122.9(3) . . ?
N3 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N3 C17 C16 120.7(2) . . ?
N3 C17 C18 115.2(2) . . ?
C16 C17 C18 124.1(3) . . ?
N4 C18 C19 124.4(2) . . ?
N4 C18 C17 114.1(2) . . ?
C19 C18 C17 121.5(2) . . ?
C24 C19 C20 119.1(3) . . ?
C24 C19 C18 121.1(2) . . ?
C20 C19 C18 119.8(2) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.5(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O4 C25 O3 129.3(3) . . ?
O4 C25 H25 116.2(16) . . ?
O3 C25 H25 114.5(16) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C5 119.8(2) . . ?
C1 N1 Ni2 125.78(18) . . ?
C5 N1 Ni2 113.53(16) . . ?
C6 N2 O1 119.5(2) . . ?
C6 N2 Ni2 117.15(17) . . ?
O1 N2 Ni2 123.32(15) . . ?
C13 N3 C17 119.2(2) . . ?
C13 N3 Ni3 126.3(2) . . ?
C17 N3 Ni3 113.52(17) . . ?
C18 N4 O2 119.9(2) . . ?
C18 N4 Ni3 116.93(17) . . ?
O2 N4 Ni3 123.15(16) . . ?
N6 N5 Ni1 114.97(16) . . ?
N6 N5 Ni2 114.43(16) . . ?
Ni1 N5 Ni2 109.28(9) . . ?
N6 N5 Ni3 114.94(16) . . ?
Ni1 N5 Ni3 108.37(10) . . ?
Ni2 N5 Ni3 92.59(8) . . ?
N7 N6 N5 178.6(3) . . ?
N9 N8 Ni2 119.99(17) . . ?
N9 N8 Ni3 122.60(18) . . ?
Ni2 N8 Ni3 92.29(9) . . ?
N10 N9 N8 179.1(3) . . ?
N2 O1 Ni1 116.98(14) . . ?
N4 O2 Ni1 116.63(15) . . ?
C25 O3 Ni2 125.56(18) . . ?
C25 O4 Ni3 126.33(17) . . ?
C26 O5 Ni2 121.84(16) . . ?
C26 O5 H5 108(2) . . ?
Ni2 O5 H5 110(2) . . ?
C27 O6 Ni3 123.40(16) . . ?
C27 O6 H6 106(3) . . ?
Ni3 O6 H6 106(2) . . ?
O1 Ni1 O1 180.00(10) 2_565 . ?
O1 Ni1 N5 95.93(7) 2_565 2_565 ?
O1 Ni1 N5 84.07(7) . 2_565 ?
O1 Ni1 N5 84.07(7) 2_565 . ?
O1 Ni1 N5 95.93(7) . . ?
N5 Ni1 N5 180.0 2_565 . ?
O1 Ni1 O2 87.83(7) 2_565 . ?
O1 Ni1 O2 92.17(7) . . ?
N5 Ni1 O2 83.50(8) 2_565 . ?
N5 Ni1 O2 96.50(8) . . ?
O1 Ni1 O2 92.17(7) 2_565 2_565 ?
O1 Ni1 O2 87.83(7) . 2_565 ?
N5 Ni1 O2 96.50(8) 2_565 2_565 ?
N5 Ni1 O2 83.50(8) . 2_565 ?
O2 Ni1 O2 180.0 . 2_565 ?
N2 Ni2 N1 79.46(8) . . ?
N2 Ni2 O3 176.34(7) . . ?
N1 Ni2 O3 96.94(8) . . ?
N2 Ni2 N5 94.15(8) . . ?
N1 Ni2 N5 173.13(9) . . ?
O3 Ni2 N5 89.48(8) . . ?
N2 Ni2 N8 92.24(9) . . ?
N1 Ni2 N8 91.55(8) . . ?
O3 Ni2 N8 88.51(8) . . ?
N5 Ni2 N8 86.15(8) . . ?
N2 Ni2 O5 85.33(8) . . ?
N1 Ni2 O5 94.52(8) . . ?
O3 Ni2 O5 94.34(7) . . ?
N5 Ni2 O5 87.41(8) . . ?
N8 Ni2 O5 172.93(8) . . ?
N4 Ni3 N3 79.79(9) . . ?
N4 Ni3 O4 175.61(8) . . ?
N3 Ni3 O4 96.35(8) . . ?
N4 Ni3 N8 92.94(8) . . ?
N3 Ni3 N8 91.68(8) . . ?
O4 Ni3 N8 89.24(8) . . ?
N4 Ni3 N5 94.92(9) . . ?
N3 Ni3 N5 174.01(9) . . ?
O4 Ni3 N5 89.03(8) . . ?
N8 Ni3 N5 85.75(8) . . ?
N4 Ni3 O6 84.49(8) . . ?
N3 Ni3 O6 96.06(8) . . ?
O4 Ni3 O6 93.89(7) . . ?
N8 Ni3 O6 171.27(8) . . ?
N5 Ni3 O6 86.16(8) . . ?
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
C1 N1 1.339(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.359(3) . ?
C5 C6 1.480(3) . ?
C6 N2 1.298(3) . ?
C6 C7 1.490(4) . ?
C7 C12 1.393(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N3 1.341(3) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 N3 1.359(4) . ?
C17 C18 1.487(3) . ?
C18 N4 1.301(3) . ?
C18 C19 1.483(4) . ?
C19 C24 1.393(4) . ?
C19 C20 1.402(4) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O4 1.254(3) . ?
C25 O3 1.260(3) . ?
C25 H25 1.00(3) . ?
C26 O5 1.435(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O6 1.431(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 Ni2 2.031(2) . ?
N2 O1 1.342(3) . ?
N2 Ni2 2.021(2) . ?
N3 Ni3 2.031(2) . ?
N4 O2 1.338(3) . ?
N4 Ni3 2.022(2) . ?
N5 N6 1.231(3) . ?
N5 Ni1 2.072(2) . ?
N5 Ni2 2.085(2) . ?
N5 Ni3 2.100(2) . ?
N6 N7 1.137(3) . ?
N8 N9 1.211(3) . ?
N8 Ni2 2.098(2) . ?
N8 Ni3 2.098(2) . ?
N9 N10 1.155(4) . ?
O1 Ni1 2.0570(16) . ?
O2 Ni1 2.0782(17) . ?
O3 Ni2 2.0620(18) . ?
O4 Ni3 2.0420(19) . ?
O5 Ni2 2.1251(19) . ?
O5 H5 0.77(3) . ?
O6 Ni3 2.1246(17) . ?
O6 H6 0.83(4) . ?
Ni1 O1 2.0570(16) 2_565 ?
Ni1 N5 2.072(2) 2_565 ?
Ni1 O2 2.0782(17) 2_565 ?
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
O5 H5 O2 0.77(3) 2.04(3) 2.785(3) 161(3) 2_565
O6 H6 O1 0.83(4) 1.94(4) 2.740(3) 162(4) 2_565
