#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/65/2216584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216584
loop_
_publ_author_name
'Zhu-Yan Zhang'
'Nan Yu'
'Xiao-Xi Guo'
'Jiao Pu'
'Jian-Ping Sun'
_publ_section_title
;
 Tetraaquabis[2-(3-benzoylphenyl)propanoato-κO]nickel(II)
 monohydrate
;
_journal_coeditor_code           IM2040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2883
_journal_page_last               m2883
_journal_paper_doi               10.1107/S1600536807052762
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C16 H13 O3)2 (H2 O)4] , H2 O'
_chemical_formula_moiety         'C32 H34 Ni O10 , H2 O'
_chemical_formula_sum            'C32 H36 Ni O11'
_chemical_formula_weight         655.32
_chemical_name_systematic
;
Tetraaquabis[2-(3-benzoylphenyl)propanoato-κO]nickel(II) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                92.05(3)
_cell_angle_beta                 99.78(3)
_cell_angle_gamma                108.90(3)
_cell_formula_units_Z            2
_cell_length_a                   8.559(2)
_cell_length_b                   8.851(2)
_cell_length_c                   21.875(4)
_cell_measurement_reflns_used    7166
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.24
_cell_volume                     1537.7(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15351
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0531
_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)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4192
_reflns_number_total             7032
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            im2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        1537.7(6)
_cod_database_code               2216584
_cod_database_fobs_code          2216584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.0000 0.5000 0.5000 0.02982(19) Uani d S 1
Ni Ni2 0.5000 0.0000 0.5000 0.02956(19) Uani d S 1
O O1W 0.0183(3) 0.7333(3) 0.48051(12) 0.0373(6) Uani d D 1
H H1W1 -0.054(4) 0.715(5) 0.4469(11) 0.056 Uiso d D 1
H H1W2 0.104(3) 0.813(3) 0.4787(17) 0.056 Uiso d D 1
O O2W -0.1773(3) 0.5045(3) 0.55378(13) 0.0374(6) Uani d D 1
H H2W1 -0.266(3) 0.423(3) 0.548(2) 0.056 Uiso d D 1
H H2W2 -0.203(5) 0.588(2) 0.550(2) 0.056 Uiso d D 1
O O3W 0.3556(4) -0.0891(3) 0.56486(13) 0.0425(7) Uani d D 1
H H3W1 0.329(5) -0.021(3) 0.5854(19) 0.064 Uiso d D 1
H H3W2 0.295(5) -0.1834(18) 0.569(2) 0.064 Uiso d D 1
O O4W 0.5285(3) 0.2437(3) 0.53314(12) 0.0333(6) Uani d D 1
H H4W1 0.449(3) 0.251(5) 0.5061(12) 0.050 Uiso d D 1
H H4W2 0.497(4) 0.218(5) 0.5668(10) 0.050 Uiso d D 1
O O5W -0.3714(5) -0.1696(4) 0.36447(13) 0.0526(8) Uani d D 1
H H5W1 -0.420(6) -0.176(6) 0.3269(9) 0.079 Uiso d D 1
H H5W2 -0.313(6) -0.231(5) 0.3679(19) 0.079 Uiso d D 1
O O1 -0.2010(3) 0.3951(3) 0.42308(11) 0.0307(6) Uani d . 1
O O2 -0.2224(4) 0.6112(3) 0.38158(13) 0.0524(8) Uani d . 1
O O3 -0.4238(5) -0.1841(4) 0.23630(14) 0.0631(10) Uani d . 1
O O4 0.2831(3) -0.0170(3) 0.43855(12) 0.0388(6) Uani d . 1
O O5 0.2942(4) 0.2352(3) 0.43586(12) 0.0402(6) Uani d . 1
O O6 0.1073(5) -0.1320(4) 0.08882(14) 0.0726(11) Uani d . 1
C C1 -0.2702(5) 0.4638(4) 0.38376(16) 0.0315(8) Uani d . 1
C C2 -0.4235(5) 0.3574(4) 0.33630(15) 0.0315(8) Uani d . 1
H H2 -0.4809 0.2635 0.3564 0.038 Uiso calc R 1
C C3 -0.5476(5) 0.4426(5) 0.31537(18) 0.0419(10) Uani d . 1
H H3A -0.5800 0.4813 0.3511 0.063 Uiso calc R 1
H H3B -0.6454 0.3693 0.2885 0.063 Uiso calc R 1
H H3C -0.4963 0.5314 0.2932 0.063 Uiso calc R 1
C C4 -0.3642(5) 0.2982(4) 0.28058(16) 0.0332(8) Uani d . 1
C C5 -0.4119(5) 0.1371(4) 0.26247(16) 0.0327(8) Uani d . 1
H H5 -0.4775 0.0633 0.2850 0.039 Uiso calc R 1
C C6 -0.3628(5) 0.0826(5) 0.21024(17) 0.0385(9) Uani d . 1
C C7 -0.2675(6) 0.1917(5) 0.17658(19) 0.0492(11) Uani d . 1
H H7 -0.2376 0.1563 0.1412 0.059 Uiso calc R 1
C C8 -0.2167(7) 0.3521(5) 0.1949(2) 0.0621(14) Uani d . 1
H H8 -0.1492 0.4258 0.1728 0.074 Uiso calc R 1
C C9 -0.2661(6) 0.4049(5) 0.2466(2) 0.0501(11) Uani d . 1
H H9 -0.2324 0.5143 0.2585 0.060 Uiso calc R 1
C C10 -0.3988(5) -0.0920(5) 0.19615(18) 0.0408(10) Uani d . 1
C C11 -0.3997(6) -0.1565(5) 0.13194(19) 0.0445(10) Uani d . 1
C C12 -0.4931(7) -0.1245(6) 0.0799(2) 0.0632(14) Uani d . 1
H H12 -0.5546 -0.0563 0.0837 0.076 Uiso calc R 1
C C13 -0.4960(9) -0.1930(7) 0.0220(2) 0.0818(19) Uani d . 1
H H13 -0.5623 -0.1734 -0.0130 0.098 Uiso calc R 1
C C14 -0.4026(10) -0.2894(7) 0.0156(3) 0.087(2) Uani d . 1
H H14 -0.4022 -0.3323 -0.0238 0.105 Uiso calc R 1
C C15 -0.3110(9) -0.3221(7) 0.0665(3) 0.0822(19) Uani d . 1
H H15 -0.2477 -0.3882 0.0620 0.099 Uiso calc R 1
C C16 -0.3097(7) -0.2590(6) 0.1254(2) 0.0602(13) Uani d . 1
H H16 -0.2489 -0.2851 0.1604 0.072 Uiso calc R 1
C C17 0.2332(5) 0.0918(4) 0.41577(16) 0.0326(8) Uani d . 1
C C18 0.0788(5) 0.0336(5) 0.36172(17) 0.0417(10) Uani d . 1
H H18 -0.0072 -0.0492 0.3779 0.050 Uiso calc R 1
C C19 0.0037(6) 0.1592(6) 0.3454(2) 0.0547(12) Uani d . 1
H H19A -0.0273 0.1974 0.3816 0.082 Uiso calc R 1
H H19B -0.0945 0.1151 0.3132 0.082 Uiso calc R 1
H H19C 0.0842 0.2467 0.3309 0.082 Uiso calc R 1
C C20 0.1152(5) -0.0518(5) 0.30667(17) 0.0385(9) Uani d . 1
C C21 0.1131(5) 0.0027(5) 0.24809(17) 0.0388(9) Uani d . 1
H H21 0.0941 0.0992 0.2421 0.047 Uiso calc R 1
C C22 0.1386(5) -0.0820(5) 0.19768(18) 0.0394(9) Uani d . 1
C C23 0.1690(6) -0.2258(5) 0.2073(2) 0.0513(12) Uani d . 1
H H23 0.1865 -0.2847 0.1747 0.062 Uiso calc R 1
C C24 0.1727(7) -0.2792(5) 0.2655(2) 0.0572(13) Uani d . 1
H H24 0.1937 -0.3747 0.2718 0.069 Uiso calc R 1
C C25 0.1461(6) -0.1956(5) 0.3148(2) 0.0495(11) Uani d . 1
H H25 0.1489 -0.2352 0.3536 0.059 Uiso calc R 1
C C26 0.1263(6) -0.0346(5) 0.13258(19) 0.0492(11) Uani d . 1
C C27 0.1325(6) 0.1312(5) 0.11962(17) 0.0441(10) Uani d . 1
C C28 0.2545(6) 0.2649(5) 0.15325(19) 0.0510(11) Uani d . 1
H H28 0.3303 0.2525 0.1869 0.061 Uiso calc R 1
C C29 0.2646(7) 0.4157(6) 0.1374(2) 0.0633(14) Uani d . 1
H H29 0.3485 0.5050 0.1597 0.076 Uiso calc R 1
C C30 0.1523(8) 0.4347(7) 0.0891(2) 0.0710(16) Uani d . 1
H H30 0.1579 0.5374 0.0792 0.085 Uiso calc R 1
C C31 0.0293(7) 0.3025(6) 0.0546(2) 0.0621(14) Uani d . 1
H H31 -0.0473 0.3160 0.0215 0.074 Uiso calc R 1
C C32 0.0214(6) 0.1525(6) 0.06945(18) 0.0545(12) Uani d . 1
H H32 -0.0594 0.0634 0.0457 0.065 Uiso calc R 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2W Ni1 O1W . . 88.29(11) no
O2W Ni1 O1W . 2_566 91.71(11) no
O2W Ni1 O1 . . 88.56(10) no
O1W Ni1 O1 . . 93.12(10) no
O2W Ni1 O1 . 2_566 91.44(10) no
O1W Ni1 O1 . 2_566 86.88(10) no
O3W Ni2 O4 . 2_656 91.44(12) no
O3W Ni2 O4 . . 88.56(12) no
O3W Ni2 O4W . . 90.55(10) no
O4 Ni2 O4W . . 90.65(10) no
O3W Ni2 O4W . 2_656 89.45(10) no
O4 Ni2 O4W . 2_656 89.35(10) no
O2W Ni1 O2W 2_566 . 180.0000(10) no
O2W Ni1 O1W 2_566 . 91.71(11) no
O2W Ni1 O1W 2_566 2_566 88.29(11) no
O1W Ni1 O1W . 2_566 180.0000(10) no
O2W Ni1 O1 2_566 . 91.44(10) no
O1W Ni1 O1 2_566 . 86.88(10) no
O2W Ni1 O1 2_566 2_566 88.56(10) no
O1W Ni1 O1 2_566 2_566 93.12(10) no
O1 Ni1 O1 . 2_566 180.0000(10) no
O3W Ni2 O3W 2_656 . 180.0000(10) no
O3W Ni2 O4 2_656 2_656 88.56(12) no
O3W Ni2 O4 2_656 . 91.44(12) no
O4 Ni2 O4 2_656 . 180.0000(10) no
O3W Ni2 O4W 2_656 . 89.45(10) no
O4 Ni2 O4W 2_656 . 89.35(10) no
O3W Ni2 O4W 2_656 2_656 90.55(10) no
O4 Ni2 O4W 2_656 2_656 90.65(10) no
O4W Ni2 O4W . 2_656 180.0000(10) no
Ni1 O1W H1W1 . . 101(3) no
Ni1 O1W H1W2 . . 130(3) no
H1W1 O1W H1W2 . . 111(4) no
Ni1 O2W H2W1 . . 116(3) no
Ni1 O2W H2W2 . . 111(3) no
H2W1 O2W H2W2 . . 110(3) no
Ni2 O3W H3W1 . . 116(3) no
Ni2 O3W H3W2 . . 131(3) no
H3W1 O3W H3W2 . . 110(4) no
Ni2 O4W H4W1 . . 95(3) no
Ni2 O4W H4W2 . . 94(3) no
H4W1 O4W H4W2 . . 111(4) no
H5W1 O5W H5W2 . . 110(4) no
C1 O1 Ni1 . . 128.4(2) no
C17 O4 Ni2 . . 130.0(2) no
O2 C1 O1 . . 123.7(3) no
O2 C1 C2 . . 119.2(3) no
O1 C1 C2 . . 117.1(3) no
C3 C2 C1 . . 112.2(3) no
C3 C2 C4 . . 111.2(3) no
C1 C2 C4 . . 109.4(3) no
C3 C2 H2 . . 108.0 no
C1 C2 H2 . . 108.0 no
C4 C2 H2 . . 108.0 no
C2 C3 H3A . . 109.5 no
C2 C3 H3B . . 109.5 no
H3A C3 H3B . . 109.5 no
C2 C3 H3C . . 109.5 no
H3A C3 H3C . . 109.5 no
H3B C3 H3C . . 109.5 no
C5 C4 C9 . . 118.5(3) no
C5 C4 C2 . . 120.5(3) no
C9 C4 C2 . . 121.0(3) no
C4 C5 C6 . . 120.7(4) no
C4 C5 H5 . . 119.7 no
C6 C5 H5 . . 119.7 no
C7 C6 C5 . . 119.6(4) no
C7 C6 C10 . . 120.6(4) no
C5 C6 C10 . . 119.4(4) no
C8 C7 C6 . . 120.2(4) no
C8 C7 H7 . . 119.9 no
C6 C7 H7 . . 119.9 no
C7 C8 C9 . . 119.8(4) no
C7 C8 H8 . . 120.1 no
C9 C8 H8 . . 120.1 no
C4 C9 C8 . . 121.3(4) no
C4 C9 H9 . . 119.4 no
C8 C9 H9 . . 119.4 no
O3 C10 C6 . . 121.4(3) no
O3 C10 C11 . . 118.9(3) no
C6 C10 C11 . . 119.7(4) no
C12 C11 C16 . . 119.1(4) no
C12 C11 C10 . . 122.3(4) no
C16 C11 C10 . . 118.5(4) no
C11 C12 C13 . . 120.1(5) no
C11 C12 H12 . . 119.9 no
C13 C12 H12 . . 119.9 no
C14 C13 C12 . . 120.6(6) no
C14 C13 H13 . . 119.7 no
C12 C13 H13 . . 119.7 no
C15 C14 C13 . . 119.7(5) no
C15 C14 H14 . . 120.2 no
C13 C14 H14 . . 120.2 no
C14 C15 C16 . . 121.0(6) no
C14 C15 H15 . . 119.5 no
C16 C15 H15 . . 119.5 no
C15 C16 C11 . . 119.4(5) no
C15 C16 H16 . . 120.3 no
C11 C16 H16 . . 120.3 no
O5 C17 O4 . . 124.2(3) no
O5 C17 C18 . . 120.4(3) no
O4 C17 C18 . . 115.3(3) no
C19 C18 C20 . . 115.0(3) no
C19 C18 C17 . . 113.1(3) no
C20 C18 C17 . . 111.6(3) no
C19 C18 H18 . . 105.4 no
C20 C18 H18 . . 105.4 no
C17 C18 H18 . . 105.4 no
C18 C19 H19A . . 109.5 no
C18 C19 H19B . . 109.5 no
H19A C19 H19B . . 109.5 no
C18 C19 H19C . . 109.5 no
H19A C19 H19C . . 109.5 no
H19B C19 H19C . . 109.5 no
C21 C20 C25 . . 117.7(4) no
C21 C20 C18 . . 123.6(3) no
C25 C20 C18 . . 118.6(4) no
C20 C21 C22 . . 122.5(4) no
C20 C21 H21 . . 118.8 no
C22 C21 H21 . . 118.8 no
C23 C22 C21 . . 118.4(4) no
C23 C22 C26 . . 116.9(4) no
C21 C22 C26 . . 124.7(4) no
C24 C23 C22 . . 119.3(4) no
C24 C23 H23 . . 120.4 no
C22 C23 H23 . . 120.4 no
C23 C24 C25 . . 122.0(4) no
C23 C24 H24 . . 119.0 no
C25 C24 H24 . . 119.0 no
C24 C25 C20 . . 120.2(4) no
C24 C25 H25 . . 119.9 no
C20 C25 H25 . . 119.9 no
O6 C26 C27 . . 118.6(4) no
O6 C26 C22 . . 120.5(4) no
C27 C26 C22 . . 120.9(3) no
C28 C27 C32 . . 118.8(4) no
C28 C27 C26 . . 121.8(4) no
C32 C27 C26 . . 119.2(4) no
C29 C28 C27 . . 120.5(4) no
C29 C28 H28 . . 119.7 no
C27 C28 H28 . . 119.7 no
C30 C29 C28 . . 120.0(5) no
C30 C29 H29 . . 120.0 no
C28 C29 H29 . . 120.0 no
C29 C30 C31 . . 120.5(5) no
C29 C30 H30 . . 119.7 no
C31 C30 H30 . . 119.7 no
C32 C31 C30 . . 119.5(5) no
C32 C31 H31 . . 120.2 no
C30 C31 H31 . . 120.2 no
C31 C32 C27 . . 120.6(4) no
C31 C32 H32 . . 119.7 no
C27 C32 H32 . . 119.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O2W . 2.081(3) no
Ni1 O1W . 2.085(2) no
Ni1 O1 . 2.127(2) no
Ni2 O3W . 2.051(3) no
Ni2 O4 . 2.057(2) no
Ni2 O4W . 2.174(2) no
Ni1 O2W 2_566 2.081(3) no
Ni1 O1W 2_566 2.085(2) no
Ni1 O1 2_566 2.127(2) no
Ni2 O3W 2_656 2.051(3) no
Ni2 O4 2_656 2.057(2) no
Ni2 O4W 2_656 2.174(2) no
O1W H1W1 . 0.85(3) no
O1W H1W2 . 0.85(3) no
O2W H2W1 . 0.85(3) no
O2W H2W2 . 0.84(3) no
O3W H3W1 . 0.85(4) no
O3W H3W2 . 0.85(4) no
O4W H4W1 . 0.84(3) no
O4W H4W2 . 0.84(3) no
O5W H5W1 . 0.85(2) no
O5W H5W2 . 0.85(5) no
O1 C1 . 1.248(4) no
O2 C1 . 1.240(4) no
O3 C10 . 1.218(5) no
O4 C17 . 1.260(4) no
O5 C17 . 1.237(4) no
O6 C26 . 1.218(5) no
C1 C2 . 1.534(5) no
C2 C3 . 1.512(5) no
C2 C4 . 1.534(5) no
C2 H2 . 0.9800 no
C3 H3A . 0.9600 no
C3 H3B . 0.9600 no
C3 H3C . 0.9600 no
C4 C5 . 1.373(5) no
C4 C9 . 1.378(6) no
C5 C6 . 1.403(5) no
C5 H5 . 0.9300 no
C6 C7 . 1.372(6) no
C6 C10 . 1.484(5) no
C7 C8 . 1.366(6) no
C7 H7 . 0.9300 no
C8 C9 . 1.388(6) no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C10 C11 . 1.495(5) no
C11 C12 . 1.370(6) no
C11 C16 . 1.384(6) no
C12 C13 . 1.377(7) no
C12 H12 . 0.9300 no
C13 C14 . 1.363(9) no
C13 H13 . 0.9300 no
C14 C15 . 1.347(9) no
C14 H14 . 0.9300 no
C15 C16 . 1.383(7) no
C15 H15 . 0.9300 no
C16 H16 . 0.9300 no
C17 C18 . 1.547(5) no
C18 C19 . 1.480(6) no
C18 C20 . 1.528(5) no
C18 H18 . 0.9800 no
C19 H19A . 0.9600 no
C19 H19B . 0.9600 no
C19 H19C . 0.9600 no
C20 C21 . 1.384(5) no
C20 C25 . 1.393(6) no
C21 C22 . 1.398(5) no
C21 H21 . 0.9300 no
C22 C23 . 1.395(6) no
C22 C26 . 1.495(6) no
C23 C24 . 1.372(6) no
C23 H23 . 0.9300 no
C24 C25 . 1.378(6) no
C24 H24 . 0.9300 no
C25 H25 . 0.9300 no
C26 C27 . 1.490(6) no
C27 C28 . 1.381(6) no
C27 C32 . 1.386(6) no
C28 C29 . 1.370(7) no
C28 H28 . 0.9300 no
C29 C30 . 1.357(7) no
C29 H29 . 0.9300 no
C30 C31 . 1.385(8) no
C30 H30 . 0.9300 no
C31 C32 . 1.361(7) no
C31 H31 . 0.9300 no
C32 H32 . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O2 . 0.85(3) 1.82(3) 2.640(4) 162(4) yes
O2W H2W1 O4W 1_455 0.85(3) 1.92(3) 2.766(4) 177(4) yes
O2W H2W2 O5 2_566 0.84(3) 1.99(3) 2.809(4) 162(4) yes
O3W H3W1 O5W 2_556 0.85(4) 1.88(4) 2.669(4) 155(4) yes
O3W H3W2 O1 2_556 0.85(4) 1.812(17) 2.647(4) 169(4) yes
O4W H4W1 O5 . 0.84(3) 1.82(3) 2.645(4) 166(4) yes
O4W H4W2 O5W 2_556 0.84(3) 1.97(3) 2.795(4) 166(3) yes
O5W H5W1 O3 . 0.85(2) 1.98(3) 2.755(4) 152(5) yes
O5W H5W2 O2 1_545 0.85(5) 1.82(5) 2.651(4) 168(6) yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O2W Ni1 O1 C1 2_566 -91.4(3) no
O2W Ni1 O1 C1 . 88.6(3) no
O1W Ni1 O1 C1 . 0.4(3) no
O1W Ni1 O1 C1 2_566 -179.6(3) no
O3W Ni2 O4 C17 2_656 -67.2(3) no
O3W Ni2 O4 C17 . 112.8(3) no
O4W Ni2 O4 C17 . 22.3(3) no
O4W Ni2 O4 C17 2_656 -157.7(3) no
Ni1 O1 C1 O2 . 4.7(6) no
Ni1 O1 C1 C2 . -174.8(2) no
O2 C1 C2 C3 . -29.9(5) no
O1 C1 C2 C3 . 149.7(3) no
O2 C1 C2 C4 . 94.0(4) no
O1 C1 C2 C4 . -86.4(4) no
C3 C2 C4 C5 . -110.6(4) no
C1 C2 C4 C5 . 124.9(4) no
C3 C2 C4 C9 . 67.6(5) no
C1 C2 C4 C9 . -57.0(5) no
C9 C4 C5 C6 . -0.4(6) no
C2 C4 C5 C6 . 177.8(3) no
C4 C5 C6 C7 . -0.7(6) no
C4 C5 C6 C10 . 172.8(4) no
C5 C6 C7 C8 . 1.9(7) no
C10 C6 C7 C8 . -171.5(4) no
C6 C7 C8 C9 . -2.0(8) no
C5 C4 C9 C8 . 0.3(7) no
C2 C4 C9 C8 . -177.9(4) no
C7 C8 C9 C4 . 0.9(8) no
C7 C6 C10 O3 . 151.8(5) no
C5 C6 C10 O3 . -21.6(6) no
C7 C6 C10 C11 . -26.3(6) no
C5 C6 C10 C11 . 160.3(4) no
O3 C10 C11 C12 . 129.5(5) no
C6 C10 C11 C12 . -52.4(6) no
O3 C10 C11 C16 . -47.0(6) no
C6 C10 C11 C16 . 131.1(4) no
C16 C11 C12 C13 . -0.4(8) no
C10 C11 C12 C13 . -176.8(5) no
C11 C12 C13 C14 . -1.9(9) no
C12 C13 C14 C15 . 2.2(10) no
C13 C14 C15 C16 . -0.2(10) no
C14 C15 C16 C11 . -2.1(9) no
C12 C11 C16 C15 . 2.3(8) no
C10 C11 C16 C15 . 178.9(5) no
Ni2 O4 C17 O5 . -14.4(6) no
Ni2 O4 C17 C18 . 169.2(3) no
O5 C17 C18 C19 . -8.5(6) no
O4 C17 C18 C19 . 168.1(4) no
O5 C17 C18 C20 . 123.0(4) no
O4 C17 C18 C20 . -60.5(5) no
C19 C18 C20 C21 . 13.1(6) no
C17 C18 C20 C21 . -117.4(4) no
C19 C18 C20 C25 . -164.4(4) no
C17 C18 C20 C25 . 65.1(5) no
C25 C20 C21 C22 . 0.8(6) no
C18 C20 C21 C22 . -176.7(4) no
C20 C21 C22 C23 . -0.7(6) no
C20 C21 C22 C26 . 175.7(4) no
C21 C22 C23 C24 . 0.1(7) no
C26 C22 C23 C24 . -176.6(4) no
C22 C23 C24 C25 . 0.4(8) no
C23 C24 C25 C20 . -0.3(8) no
C21 C20 C25 C24 . -0.3(7) no
C18 C20 C25 C24 . 177.4(4) no
C23 C22 C26 O6 . 15.3(7) no
C21 C22 C26 O6 . -161.2(4) no
C23 C22 C26 C27 . -166.2(4) no
C21 C22 C26 C27 . 17.3(7) no
O6 C26 C27 C28 . -133.4(5) no
C22 C26 C27 C28 . 48.1(7) no
O6 C26 C27 C32 . 41.5(7) no
C22 C26 C27 C32 . -137.0(4) no
C32 C27 C28 C29 . 0.3(7) no
C26 C27 C28 C29 . 175.3(5) no
C27 C28 C29 C30 . 1.3(8) no
C28 C29 C30 C31 . -1.6(8) no
C29 C30 C31 C32 . 0.1(8) no
C30 C31 C32 C27 . 1.5(8) no
C28 C27 C32 C31 . -1.7(7) no
C26 C27 C32 C31 . -176.8(4) no
