#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205239.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_7205239
loop_
_publ_author_name
'Tian, Dan'
'Pang, Yu'
'Zhou, Yan-Hong'
'Guan, Li'
'Zhang, Hong'
_publ_section_title
;
 A series of complexes based on
 biphenyl-2,5,2′,5′-tetracarboxylic acid: syntheses,
 crystal structures, luminescent and magnetic properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              957
_journal_paper_doi               10.1039/c0ce00281j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C36 H38 N4 Ni2 O16'
_chemical_formula_sum            'C36 H38 N4 Ni2 O16'
_chemical_formula_weight         900.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.099(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.223(2)
_cell_length_b                   19.095(3)
_cell_length_c                   15.143(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.56
_cell_volume                     3782.9(9)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART CCD Apex II'
_diffrn_measurement_method       'omega and phi'
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0494
_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)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                3820
_reflns_number_total             6629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00281J.TXT
_cod_data_source_block           complex-4
_cod_original_cell_volume        3783.0(9)
_cod_original_sg_symbol_Hall     P21/c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 1.1298(4) 0.1632(3) 0.5599(4) 0.0467(14) Uani 1 1 d . . .
H1 H 1.0754 0.1322 0.5332 0.056 Uiso 1 1 calc R . .
C2 C 1.2214(5) 0.1378(3) 0.6244(4) 0.0603(16) Uani 1 1 d . . .
H2 H 1.2289 0.0905 0.6399 0.072 Uiso 1 1 calc R . .
C3 C 1.3017(4) 0.1830(3) 0.6655(4) 0.0618(17) Uani 1 1 d . . .
H3 H 1.3642 0.1669 0.7095 0.074 Uiso 1 1 calc R . .
C4 C 1.2881(4) 0.2524(3) 0.6406(4) 0.0540(14) Uani 1 1 d . . .
H4 H 1.3415 0.2839 0.6680 0.065 Uiso 1 1 calc R . .
C5 C 1.1949(3) 0.2755(3) 0.5748(3) 0.0377(12) Uani 1 1 d . . .
C6 C 1.1736(3) 0.3493(2) 0.5427(3) 0.0367(12) Uani 1 1 d . . .
C7 C 1.2462(4) 0.4013(3) 0.5667(4) 0.0509(15) Uani 1 1 d . . .
H7 H 1.3135 0.3919 0.6075 0.061 Uiso 1 1 calc R . .
C8 C 1.2184(4) 0.4673(3) 0.5296(4) 0.0538(15) Uani 1 1 d . . .
H8 H 1.2666 0.5031 0.5462 0.065 Uiso 1 1 calc R . .
C9 C 1.1203(4) 0.4804(2) 0.4686(4) 0.0480(14) Uani 1 1 d . . .
H9 H 1.1008 0.5246 0.4419 0.058 Uiso 1 1 calc R . .
C10 C 1.0503(4) 0.4264(2) 0.4475(4) 0.0406(13) Uani 1 1 d . . .
H10 H 0.9828 0.4352 0.4070 0.049 Uiso 1 1 calc R . .
C11 C 0.7651(3) 0.32996(19) 0.3443(3) 0.0231(10) Uani 1 1 d . . .
C12 C 0.6957(3) 0.39164(19) 0.3057(3) 0.0215(10) Uani 1 1 d . . .
C13 C 0.6086(3) 0.3964(2) 0.3256(3) 0.0280(11) Uani 1 1 d . . .
H13 H 0.5917 0.3590 0.3560 0.034 Uiso 1 1 calc R . .
C14 C 0.5462(3) 0.4547(2) 0.3018(3) 0.0295(11) Uani 1 1 d . . .
H14 H 0.4892 0.4567 0.3175 0.035 Uiso 1 1 calc R . .
C15 C 0.5686(3) 0.5101(2) 0.2547(3) 0.0265(10) Uani 1 1 d . . .
C16 C 0.5077(4) 0.5770(2) 0.2335(4) 0.0427(13) Uani 1 1 d . . .
C17 C 0.6525(3) 0.5039(2) 0.2306(3) 0.0265(10) Uani 1 1 d . . .
H17 H 0.6658 0.5401 0.1961 0.032 Uiso 1 1 calc R . .
C18 C 0.7182(3) 0.44654(19) 0.2550(3) 0.0193(9) Uani 1 1 d . . .
C19 C 0.8069(3) 0.4488(2) 0.2249(3) 0.0242(10) Uani 1 1 d . . .
C20 C 0.8642(3) 0.5101(2) 0.2432(3) 0.0269(10) Uani 1 1 d . . .
H20 H 0.8488 0.5458 0.2771 0.032 Uiso 1 1 calc R . .
C21 C 0.9443(3) 0.5199(2) 0.2124(3) 0.0297(11) Uani 1 1 d . . .
C22 C 0.9958(4) 0.5905(2) 0.2225(4) 0.0408(13) Uani 1 1 d . . .
C23 C 0.9701(3) 0.4652(2) 0.1675(4) 0.0429(13) Uani 1 1 d . . .
H23 H 1.0248 0.4699 0.1489 0.051 Uiso 1 1 calc R . .
C24 C 0.9156(3) 0.4037(2) 0.1496(3) 0.0385(12) Uani 1 1 d . . .
H24 H 0.9343 0.3670 0.1194 0.046 Uiso 1 1 calc R . .
C25 C 0.8330(3) 0.39524(19) 0.1760(3) 0.0250(10) Uani 1 1 d . . .
C26 C 0.7735(3) 0.3276(2) 0.1445(3) 0.0249(10) Uani 1 1 d . . .
C27 C 0.4745(4) 0.3973(2) 0.0505(3) 0.0409(12) Uani 1 1 d . . .
H27 H 0.5403 0.4113 0.0899 0.049 Uiso 1 1 calc R . .
C28 C 0.3966(4) 0.4462(3) 0.0256(4) 0.0508(14) Uani 1 1 d . . .
H28 H 0.4098 0.4917 0.0493 0.061 Uiso 1 1 calc R . .
C29 C 0.3010(4) 0.4269(3) -0.0337(4) 0.0544(15) Uani 1 1 d . . .
H29 H 0.2474 0.4589 -0.0508 0.065 Uiso 1 1 calc R . .
C30 C 0.2840(4) 0.3598(3) -0.0681(4) 0.0509(14) Uani 1 1 d . . .
H30 H 0.2193 0.3465 -0.1110 0.061 Uiso 1 1 calc R . .
C31 C 0.3639(3) 0.3113(3) -0.0386(3) 0.0391(12) Uani 1 1 d . . .
C32 C 0.3532(4) 0.2374(3) -0.0652(3) 0.0444(13) Uani 1 1 d . . .
C33 C 0.2622(4) 0.2064(3) -0.1246(4) 0.0631(17) Uani 1 1 d . . .
H33 H 0.2038 0.2337 -0.1527 0.076 Uiso 1 1 calc R . .
C34 C 0.2577(5) 0.1356(4) -0.1421(4) 0.076(2) Uani 1 1 d . . .
H34 H 0.1964 0.1146 -0.1812 0.092 Uiso 1 1 calc R . .
C35 C 0.3454(5) 0.0958(3) -0.1008(4) 0.0697(19) Uani 1 1 d . . .
H35 H 0.3445 0.0479 -0.1116 0.084 Uiso 1 1 calc R . .
C36 C 0.4346(4) 0.1294(3) -0.0429(4) 0.0543(15) Uani 1 1 d . . .
H36 H 0.4939 0.1030 -0.0152 0.065 Uiso 1 1 calc R . .
N1 N 1.1157(3) 0.2307(2) 0.5342(3) 0.0371(10) Uani 1 1 d . . .
N2 N 1.0759(3) 0.36234(18) 0.4828(3) 0.0334(9) Uani 1 1 d . . .
N3 N 0.4593(3) 0.33111(19) 0.0206(3) 0.0331(9) Uani 1 1 d . . .
N4 N 0.4390(3) 0.1979(2) -0.0253(3) 0.0408(10) Uani 1 1 d . . .
Ni1 Ni 0.97934(4) 0.27802(3) 0.44828(4) 0.02796(16) Uani 1 1 d . . .
Ni2 Ni 0.56969(4) 0.25564(3) 0.05047(4) 0.02912(16) Uani 1 1 d . . .
O1 O 0.8592(2) 0.34035(13) 0.3717(2) 0.0309(7) Uani 1 1 d . . .
O2 O 0.72491(19) 0.27129(13) 0.3481(2) 0.0289(7) Uani 1 1 d . . .
O3 O 0.4558(3) 0.59044(18) 0.2785(3) 0.0897(16) Uani 1 1 d . . .
O4 O 0.5208(4) 0.6175(2) 0.1783(4) 0.117(2) Uani 1 1 d . . .
O7 O 0.9589(2) 0.64151(16) 0.2512(2) 0.0480(9) Uani 1 1 d . . .
O8 O 1.0690(3) 0.59442(16) 0.1958(3) 0.0585(11) Uani 1 1 d . . .
O5 O 0.6787(2) 0.32935(13) 0.1198(2) 0.0316(7) Uani 1 1 d . . .
O6 O 0.8246(2) 0.27314(13) 0.1449(2) 0.0376(8) Uani 1 1 d . . .
O1W O 0.9475(3) 0.29387(18) 0.5704(2) 0.0480(9) Uani 1 1 d D . .
H1WA H 0.9872 0.3230 0.6052 0.072 Uiso 1 1 calc R . .
O2W O 0.8917(2) 0.18841(15) 0.4212(3) 0.0373(8) Uani 1 1 d D . .
H2WA H 0.8313 0.1986 0.3921 0.056 Uiso 1 1 calc R . .
O3W O 1.0038(2) 0.26339(16) 0.3213(2) 0.0352(8) Uani 1 1 d D . .
H3WA H 0.9515 0.2734 0.2749 0.053 Uiso 1 1 calc R . .
O4W O 0.5600(3) 0.23057(15) 0.1809(2) 0.0402(8) Uani 1 1 d . . .
H4WA H 0.5537 0.1881 0.1842 0.060 Uiso 1 1 calc R . .
O5W O 0.6755(2) 0.17785(16) 0.0640(3) 0.0411(8) Uani 1 1 d D . .
H5WA H 0.7334 0.1941 0.0893 0.062 Uiso 1 1 calc R . .
O6W O 0.5840(3) 0.27802(18) -0.0773(2) 0.0473(9) Uani 1 1 d D . .
H6WA H 0.5436 0.3091 -0.1057 0.071 Uiso 1 1 calc R . .
O7W O 0.7198(4) 0.0643(2) 0.1869(4) 0.0745(12) Uani 1 1 d D . .
O8W O 0.2386(12) 0.5544(7) 0.0866(9) 0.555(13) Uani 1 1 d . . .
H1WB H 0.903(3) 0.2677(18) 0.581(3) 0.048(15) Uiso 1 1 d D . .
H4WB H 0.614(4) 0.251(3) 0.238(4) 0.09(2) Uiso 1 1 d . . .
H2WB H 0.907(5) 0.157(3) 0.383(4) 0.13(3) Uiso 1 1 d D . .
H6WB H 0.625(4) 0.257(3) -0.101(4) 0.12(3) Uiso 1 1 d D . .
H3WB H 1.009(4) 0.2193(13) 0.304(4) 0.08(2) Uiso 1 1 d D . .
H5WB H 0.694(4) 0.143(2) 0.107(4) 0.11(3) Uiso 1 1 d D . .
H7WB H 0.762(5) 0.042(4) 0.242(4) 0.20(5) Uiso 1 1 d D . .
H7WA H 0.651(2) 0.063(4) 0.149(5) 0.16(4) 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
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 122.5(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 115.1(4) . . ?
C4 C5 C6 123.7(5) . . ?
N2 C6 C7 120.8(5) . . ?
N2 C6 C5 114.8(4) . . ?
C7 C6 C5 124.3(5) . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.4(5) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O1 C11 O2 124.5(4) . . ?
O1 C11 C12 117.3(3) . . ?
O2 C11 C12 118.1(4) . . ?
C13 C12 C18 118.9(3) . . ?
C13 C12 C11 118.3(3) . . ?
C18 C12 C11 122.8(3) . . ?
C14 C13 C12 122.2(4) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C17 117.9(4) . . ?
C14 C15 C16 122.0(4) . . ?
C17 C15 C16 120.1(4) . . ?
O4 C16 O3 123.2(5) . . ?
O4 C16 C15 117.3(4) . . ?
O3 C16 C15 119.1(4) . . ?
C15 C17 C18 123.8(4) . . ?
C15 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C12 117.2(4) . . ?
C17 C18 C19 117.0(3) . . ?
C12 C18 C19 125.8(3) . . ?
C20 C19 C25 117.8(4) . . ?
C20 C19 C18 117.3(3) . . ?
C25 C19 C18 124.9(3) . . ?
C19 C20 C21 122.3(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C23 C21 C20 118.2(4) . . ?
C23 C21 C22 121.0(4) . . ?
C20 C21 C22 120.7(4) . . ?
O8 C22 O7 125.1(4) . . ?
O8 C22 C21 116.7(4) . . ?
O7 C22 C21 118.1(4) . . ?
C21 C23 C24 120.6(4) . . ?
C21 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C19 119.9(4) . . ?
C24 C25 C26 116.0(4) . . ?
C19 C25 C26 124.0(4) . . ?
O5 C26 O6 125.0(4) . . ?
O5 C26 C25 118.3(3) . . ?
O6 C26 C25 116.7(4) . . ?
N3 C27 C28 122.9(5) . . ?
N3 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N3 C31 C30 120.3(5) . . ?
N3 C31 C32 114.9(4) . . ?
C30 C31 C32 124.7(5) . . ?
N4 C32 C33 120.0(5) . . ?
N4 C32 C31 115.8(4) . . ?
C33 C32 C31 124.2(5) . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 118.2(6) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
N4 C36 C35 122.7(6) . . ?
N4 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Ni1 126.7(3) . . ?
C5 N1 Ni1 114.7(3) . . ?
C10 N2 C6 119.2(4) . . ?
C10 N2 Ni1 124.9(3) . . ?
C6 N2 Ni1 115.9(3) . . ?
C27 N3 C31 118.5(4) . . ?
C27 N3 Ni2 125.8(3) . . ?
C31 N3 Ni2 115.6(3) . . ?
C36 N4 C32 119.5(4) . . ?
C36 N4 Ni2 126.4(4) . . ?
C32 N4 Ni2 113.9(3) . . ?
O1 Ni1 N2 90.85(13) . . ?
O1 Ni1 O2W 93.73(11) . . ?
N2 Ni1 O2W 175.37(14) . . ?
O1 Ni1 N1 169.96(13) . . ?
N2 Ni1 N1 79.23(15) . . ?
O2W Ni1 N1 96.17(14) . . ?
O1 Ni1 O1W 89.68(13) . . ?
N2 Ni1 O1W 90.95(13) . . ?
O2W Ni1 O1W 88.37(13) . . ?
N1 Ni1 O1W 88.98(14) . . ?
O1 Ni1 O3W 87.69(12) . . ?
N2 Ni1 O3W 90.18(13) . . ?
O2W Ni1 O3W 90.70(13) . . ?
N1 Ni1 O3W 93.80(13) . . ?
O1W Ni1 O3W 177.15(14) . . ?
N3 Ni2 O5 89.44(13) . . ?
N3 Ni2 O5W 173.52(15) . . ?
O5 Ni2 O5W 93.88(11) . . ?
N3 Ni2 O6W 89.80(13) . . ?
O5 Ni2 O6W 90.31(14) . . ?
O5W Ni2 O6W 84.62(14) . . ?
N3 Ni2 N4 78.99(16) . . ?
O5 Ni2 N4 168.43(14) . . ?
O5W Ni2 N4 97.61(15) . . ?
O6W Ni2 N4 89.32(15) . . ?
N3 Ni2 O4W 92.33(13) . . ?
O5 Ni2 O4W 89.43(12) . . ?
O5W Ni2 O4W 93.27(14) . . ?
O6W Ni2 O4W 177.85(13) . . ?
N4 Ni2 O4W 91.37(13) . . ?
C11 O1 Ni1 130.3(2) . . ?
C26 O5 Ni2 130.1(2) . . ?
Ni1 O1W H1WA 109.5 . . ?
Ni1 O1W H1WB 121(3) . . ?
H1WA O1W H1WB 129.3 . . ?
Ni1 O2W H2WA 109.5 . . ?
Ni1 O2W H2WB 114(4) . . ?
H2WA O2W H2WB 105.7 . . ?
Ni1 O3W H3WA 109.5 . . ?
Ni1 O3W H3WB 117(3) . . ?
H3WA O3W H3WB 96.8 . . ?
Ni2 O4W H4WA 109.5 . . ?
Ni2 O4W H4WB 115(3) . . ?
H4WA O4W H4WB 113.5 . . ?
Ni2 O5W H5WA 109.5 . . ?
Ni2 O5W H5WB 127(4) . . ?
H5WA O5W H5WB 89.4 . . ?
Ni2 O6W H6WA 109.5 . . ?
Ni2 O6W H6WB 128(4) . . ?
H6WA O6W H6WB 122.9 . . ?
H7WB O7W H7WA 135(7) . . ?
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 1.340(5) . ?
C1 C2 1.374(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.354(5) . ?
C5 C6 1.482(6) . ?
C6 N2 1.351(5) . ?
C6 C7 1.376(6) . ?
C7 C8 1.373(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.328(5) . ?
C10 H10 0.9300 . ?
C11 O1 1.252(4) . ?
C11 O2 1.269(4) . ?
C11 C12 1.500(5) . ?
C12 C13 1.388(5) . ?
C12 C18 1.408(5) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.383(5) . ?
C15 C16 1.505(6) . ?
C16 O4 1.205(5) . ?
C16 O3 1.212(5) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.502(5) . ?
C19 C20 1.391(5) . ?
C19 C25 1.395(5) . ?
C20 C21 1.403(5) . ?
C20 H20 0.9300 . ?
C21 C23 1.373(5) . ?
C21 C22 1.513(5) . ?
C22 O8 1.258(5) . ?
C22 O7 1.261(5) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.516(5) . ?
C26 O5 1.251(4) . ?
C26 O6 1.267(4) . ?
C27 N3 1.332(5) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.355(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(6) . ?
C30 H30 0.9300 . ?
C31 N3 1.354(5) . ?
C31 C32 1.460(6) . ?
C32 N4 1.359(6) . ?
C32 C33 1.386(6) . ?
C33 C34 1.375(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(7) . ?
C35 H35 0.9300 . ?
C36 N4 1.332(5) . ?
C36 H36 0.9300 . ?
N1 Ni1 2.071(4) . ?
N2 Ni1 2.047(3) . ?
N3 Ni2 2.047(4) . ?
N4 Ni2 2.077(4) . ?
Ni1 O1 2.031(3) . ?
Ni1 O2W 2.062(3) . ?
Ni1 O1W 2.091(3) . ?
Ni1 O3W 2.103(3) . ?
Ni2 O5 2.052(3) . ?
Ni2 O5W 2.067(3) . ?
Ni2 O6W 2.068(3) . ?
Ni2 O4W 2.089(3) . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.874(19) . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.92(2) . ?
O3W H3WA 0.8200 . ?
O3W H3WB 0.893(19) . ?
O4W H4WA 0.8200 . ?
O4W H4WB 0.99(6) . ?
O5W H5WA 0.8200 . ?
O5W H5WB 0.90(2) . ?
O6W H6WA 0.8200 . ?
O6W H6WB 0.88(2) . ?
O7W H7WB 0.91(2) . ?
O7W H7WA 0.92(2) . ?
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
O6W H6WA O4 0.82 1.80 2.598(5) 165.9 3_665
O5W H5WA O6 0.82 1.95 2.696(4) 150.3 .
O4W H4WA O3 0.82 1.97 2.774(5) 167.5 2_645
O3W H3WA O6 0.82 2.08 2.885(4) 165.2 .
O2W H2WA O2 0.82 1.97 2.701(4) 148.6 .
O1W H1WA O7 0.82 2.11 2.788(5) 139.4 3_766
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
N1 C1 C2 C3 1.0(8) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
N1 C5 C6 N2 4.7(6) . . . . ?
C4 C5 C6 N2 -175.8(4) . . . . ?
N1 C5 C6 C7 -172.4(4) . . . . ?
C4 C5 C6 C7 7.1(7) . . . . ?
N2 C6 C7 C8 0.6(7) . . . . ?
C5 C6 C7 C8 177.5(4) . . . . ?
C6 C7 C8 C9 -1.1(8) . . . . ?
C7 C8 C9 C10 1.5(8) . . . . ?
C8 C9 C10 N2 -1.4(7) . . . . ?
O1 C11 C12 C13 -143.6(4) . . . . ?
O2 C11 C12 C13 35.7(6) . . . . ?
O1 C11 C12 C18 32.7(6) . . . . ?
O2 C11 C12 C18 -148.1(4) . . . . ?
C18 C12 C13 C14 -3.4(6) . . . . ?
C11 C12 C13 C14 173.0(4) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C17 1.8(6) . . . . ?
C13 C14 C15 C16 -175.5(4) . . . . ?
C14 C15 C16 O4 -167.6(5) . . . . ?
C17 C15 C16 O4 15.2(8) . . . . ?
C14 C15 C16 O3 19.2(8) . . . . ?
C17 C15 C16 O3 -158.0(5) . . . . ?
C14 C15 C17 C18 -3.1(6) . . . . ?
C16 C15 C17 C18 174.2(4) . . . . ?
C15 C17 C18 C12 1.2(6) . . . . ?
C15 C17 C18 C19 -178.9(4) . . . . ?
C13 C12 C18 C17 2.0(6) . . . . ?
C11 C12 C18 C17 -174.2(4) . . . . ?
C13 C12 C18 C19 -177.9(4) . . . . ?
C11 C12 C18 C19 5.9(6) . . . . ?
C17 C18 C19 C20 47.2(5) . . . . ?
C12 C18 C19 C20 -132.9(4) . . . . ?
C17 C18 C19 C25 -129.6(4) . . . . ?
C12 C18 C19 C25 50.3(6) . . . . ?
C25 C19 C20 C21 1.5(6) . . . . ?
C18 C19 C20 C21 -175.6(4) . . . . ?
C19 C20 C21 C23 -3.7(6) . . . . ?
C19 C20 C21 C22 172.1(4) . . . . ?
C23 C21 C22 O8 -6.4(7) . . . . ?
C20 C21 C22 O8 177.9(4) . . . . ?
C23 C21 C22 O7 169.5(5) . . . . ?
C20 C21 C22 O7 -6.2(7) . . . . ?
C20 C21 C23 C24 2.7(7) . . . . ?
C22 C21 C23 C24 -173.1(4) . . . . ?
C21 C23 C24 C25 0.4(7) . . . . ?
C23 C24 C25 C19 -2.6(7) . . . . ?
C23 C24 C25 C26 174.7(4) . . . . ?
C20 C19 C25 C24 1.7(6) . . . . ?
C18 C19 C25 C24 178.5(4) . . . . ?
C20 C19 C25 C26 -175.4(4) . . . . ?
C18 C19 C25 C26 1.4(7) . . . . ?
C24 C25 C26 O5 -143.6(4) . . . . ?
C19 C25 C26 O5 33.6(6) . . . . ?
C24 C25 C26 O6 36.2(6) . . . . ?
C19 C25 C26 O6 -146.6(4) . . . . ?
N3 C27 C28 C29 -1.7(8) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C28 C29 C30 C31 2.8(8) . . . . ?
C29 C30 C31 N3 -2.9(7) . . . . ?
C29 C30 C31 C32 175.5(4) . . . . ?
N3 C31 C32 N4 1.7(6) . . . . ?
C30 C31 C32 N4 -176.7(4) . . . . ?
N3 C31 C32 C33 179.6(4) . . . . ?
C30 C31 C32 C33 1.1(8) . . . . ?
N4 C32 C33 C34 1.1(7) . . . . ?
C31 C32 C33 C34 -176.7(5) . . . . ?
C32 C33 C34 C35 -0.9(8) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C35 C36 N4 0.3(8) . . . . ?
C2 C1 N1 C5 -1.1(7) . . . . ?
C2 C1 N1 Ni1 -173.9(4) . . . . ?
C4 C5 N1 C1 0.4(7) . . . . ?
C6 C5 N1 C1 180.0(4) . . . . ?
C4 C5 N1 Ni1 174.1(3) . . . . ?
C6 C5 N1 Ni1 -6.4(5) . . . . ?
C9 C10 N2 C6 0.9(7) . . . . ?
C9 C10 N2 Ni1 -175.8(3) . . . . ?
C7 C6 N2 C10 -0.4(7) . . . . ?
C5 C6 N2 C10 -177.6(4) . . . . ?
C7 C6 N2 Ni1 176.5(3) . . . . ?
C5 C6 N2 Ni1 -0.6(5) . . . . ?
C28 C27 N3 C31 1.7(7) . . . . ?
C28 C27 N3 Ni2 178.3(3) . . . . ?
C30 C31 N3 C27 0.6(6) . . . . ?
C32 C31 N3 C27 -177.9(4) . . . . ?
C30 C31 N3 Ni2 -176.3(3) . . . . ?
C32 C31 N3 Ni2 5.1(5) . . . . ?
C35 C36 N4 C32 -0.1(7) . . . . ?
C35 C36 N4 Ni2 -174.5(4) . . . . ?
C33 C32 N4 C36 -0.6(7) . . . . ?
C31 C32 N4 C36 177.3(4) . . . . ?
C33 C32 N4 Ni2 174.5(3) . . . . ?
C31 C32 N4 Ni2 -7.5(5) . . . . ?
C10 N2 Ni1 O1 -6.8(4) . . . . ?
C6 N2 Ni1 O1 176.4(3) . . . . ?
C10 N2 Ni1 O2W -178(61) . . . . ?
C6 N2 Ni1 O2W 5.1(19) . . . . ?
C10 N2 Ni1 N1 174.7(4) . . . . ?
C6 N2 Ni1 N1 -2.1(3) . . . . ?
C10 N2 Ni1 O1W -96.5(4) . . . . ?
C6 N2 Ni1 O1W 86.7(3) . . . . ?
C10 N2 Ni1 O3W 80.9(4) . . . . ?
C6 N2 Ni1 O3W -95.9(3) . . . . ?
C1 N1 Ni1 O1 168.9(6) . . . . ?
C5 N1 Ni1 O1 -4.2(9) . . . . ?
C1 N1 Ni1 N2 177.7(4) . . . . ?
C5 N1 Ni1 N2 4.7(3) . . . . ?
C1 N1 Ni1 O2W -1.7(4) . . . . ?
C5 N1 Ni1 O2W -174.7(3) . . . . ?
C1 N1 Ni1 O1W 86.6(4) . . . . ?
C5 N1 Ni1 O1W -86.5(3) . . . . ?
C1 N1 Ni1 O3W -92.8(4) . . . . ?
C5 N1 Ni1 O3W 94.1(3) . . . . ?
C27 N3 Ni2 O5 -4.1(4) . . . . ?
C31 N3 Ni2 O5 172.6(3) . . . . ?
C27 N3 Ni2 O5W -124.9(12) . . . . ?
C31 N3 Ni2 O5W 51.8(13) . . . . ?
C27 N3 Ni2 O6W -94.4(4) . . . . ?
C31 N3 Ni2 O6W 82.3(3) . . . . ?
C27 N3 Ni2 N4 176.3(4) . . . . ?
C31 N3 Ni2 N4 -7.0(3) . . . . ?
C27 N3 Ni2 O4W 85.3(4) . . . . ?
C31 N3 Ni2 O4W -98.0(3) . . . . ?
C36 N4 Ni2 N3 -177.5(4) . . . . ?
C32 N4 Ni2 N3 7.8(3) . . . . ?
C36 N4 Ni2 O5 -179.2(5) . . . . ?
C32 N4 Ni2 O5 6.1(9) . . . . ?
C36 N4 Ni2 O5W 8.1(4) . . . . ?
C32 N4 Ni2 O5W -166.6(3) . . . . ?
C36 N4 Ni2 O6W 92.6(4) . . . . ?
C32 N4 Ni2 O6W -82.1(3) . . . . ?
C36 N4 Ni2 O4W -85.3(4) . . . . ?
C32 N4 Ni2 O4W 99.9(3) . . . . ?
O2 C11 O1 Ni1 -11.0(6) . . . . ?
C12 C11 O1 Ni1 168.2(3) . . . . ?
N2 Ni1 O1 C11 -161.4(4) . . . . ?
O2W Ni1 O1 C11 17.9(4) . . . . ?
N1 Ni1 O1 C11 -152.8(7) . . . . ?
O1W Ni1 O1 C11 -70.5(4) . . . . ?
O3W Ni1 O1 C11 108.4(4) . . . . ?
O6 C26 O5 Ni2 -12.4(6) . . . . ?
C25 C26 O5 Ni2 167.3(3) . . . . ?
N3 Ni2 O5 C26 -163.9(4) . . . . ?
O5W Ni2 O5 C26 10.5(4) . . . . ?
O6W Ni2 O5 C26 -74.1(4) . . . . ?
N4 Ni2 O5 C26 -162.2(6) . . . . ?
O4W Ni2 O5 C26 103.7(4) . . . . ?
