#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/76/2217600.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_2217600
loop_
_publ_author_name
'Hong Shen'
'Jing-Jing Nie'
'Jian-Rong Su'
'Duan-Jun Xu'
_publ_section_title
;Bis(μ-3-hydroxybenzoato)-κ²O¹:O³;κ²O³:O¹-bis[bis(1H-benzimidazole-κN³)(3-hydroxybenzoato-κO)nickel(II)]
 bis(1H-benzimidazole-κN³)bis(3-hydroxybenzoato-κO¹)nickel(II)
 hexahydrate
;
_journal_coeditor_code           NG2421
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m401
_journal_page_last               m402
_journal_paper_doi               10.1107/S160053680800216X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni2 (C7 H5 O3)4 (C7 H6 N2)4] [Ni (C7 H5 O3)2 (C7 H6 N2)2], 6H2 O'
_chemical_formula_moiety
'C46 H44 N8 Ni2 O12, C28 H16 N4 Ni1 O6, 6H2 O'
_chemical_formula_sum            'C84 H78 N12 Ni3 O24'
_chemical_formula_weight         1815.65
_chemical_name_systematic
;
Bis(μ-3-hydroxybenzoato)-
κ²O¹:O³;κ²O³:O¹-bis[bis(1H-
benzimidazole-κN³)(3-hydroxybenzoato-κO)nickel(II)]
bis(1H-benzimidazole-κN³)bis(3-hydroxybenzoato-
κO¹)nickel(II) hexahydrate
;
_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                100.05(2)
_cell_angle_beta                 104.88(3)
_cell_angle_gamma                101.75(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9926(12)
_cell_length_b                   12.9504(15)
_cell_length_c                   17.069(2)
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.2
_cell_volume                     2029.1(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0524
_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)+(0.0807P)²+0.2523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                5818
_reflns_number_total             7894
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2421.cif
_cod_data_source_block           I
_cod_database_code               2217600
_cod_database_fobs_code          2217600
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 1.0000 0.5000 0.0000 0.03773(18) Uani d S 1
Ni Ni2 0.56466(4) 0.17869(3) 0.34773(2) 0.03137(14) Uani d . 1
N N11 0.5837(4) 0.3399(3) -0.1408(2) 0.0653(10) Uani d . 1
H H11 0.5046 0.3413 -0.1750 0.078 Uiso calc R 1
N N13 0.8089(3) 0.3954(3) -0.05883(17) 0.0467(8) Uani d . 1
N N21 0.3270(4) 0.3388(3) 0.4636(2) 0.0572(9) Uani d . 1
H H21 0.2738 0.3397 0.4960 0.069 Uiso calc R 1
N N23 0.4653(3) 0.2811(2) 0.39320(17) 0.0412(7) Uani d . 1
N N31 0.8151(4) 0.0406(3) 0.2271(2) 0.0600(9) Uani d . 1
H H31 0.8558 0.0370 0.1883 0.072 Uiso calc R 1
N N33 0.6783(3) 0.0884(2) 0.30243(18) 0.0417(7) Uani d . 1
O O1 1.0141(3) 0.4464(2) 0.09861(15) 0.0502(7) Uani d . 1
O O2 0.8657(3) 0.5328(2) 0.14279(15) 0.0513(7) Uani d . 1
O O3 0.8177(3) 0.3899(2) 0.39189(16) 0.0544(7) Uani d . 1
H H3O 0.8298 0.3590 0.4328 0.082 Uiso d R 1
O O4 0.5044(3) 0.2087(2) 0.23718(13) 0.0414(6) Uani d . 1
O O5 0.2715(3) 0.1264(2) 0.18550(16) 0.0552(7) Uani d . 1
O O6 0.1196(3) 0.3096(3) -0.0511(2) 0.0861(12) Uani d . 1
H H6O 0.1298 0.3644 -0.0841 0.129 Uiso d R 1
O O7 0.6324(3) 0.1567(2) 0.46053(14) 0.0464(6) Uani d . 1
O O8 0.8407(3) 0.2847(2) 0.50983(16) 0.0505(7) Uani d . 1
O O9 0.6492(3) -0.0408(2) 0.68827(16) 0.0584(8) Uani d . 1
H H9O 0.6882 -0.0609 0.7382 0.088 Uiso d R 1
O O1W 0.1500(3) 0.3747(2) 0.5685(2) 0.0683(8) Uani d . 1
H H1A 0.1355 0.4444 0.5641 0.102 Uiso d R 1
H H1B 0.0564 0.3550 0.5663 0.102 Uiso d R 1
O O2W 0.9835(4) 0.0153(4) 0.1156(2) 0.0996(12) Uani d . 1
H H2A 1.0817 0.0434 0.1317 0.149 Uiso d R 1
H H2B 0.9734 -0.0446 0.0800 0.149 Uiso d R 1
O O3W 0.3024(4) 0.3628(4) -0.2241(3) 0.1175(15) Uani d . 1
H H3A 0.2405 0.3351 -0.2713 0.176 Uiso d R 1
H H3B 0.2619 0.3958 -0.1932 0.176 Uiso d R 1
C C12 0.7043(4) 0.4195(4) -0.1113(2) 0.0549(10) Uani d . 1
H H12 0.7140 0.4857 -0.1263 0.066 Uiso calc R 1
C C14 0.8112(5) 0.2222(3) -0.0099(3) 0.0597(11) Uani d . 1
H H14 0.9056 0.2439 0.0246 0.072 Uiso calc R 1
C C15 0.7215(7) 0.1191(4) -0.0204(3) 0.0834(16) Uani d . 1
H H15 0.7572 0.0709 0.0083 0.100 Uiso calc R 1
C C16 0.5819(6) 0.0870(5) -0.0721(4) 0.0939(19) Uani d . 1
H H16 0.5267 0.0175 -0.0776 0.113 Uiso calc R 1
C C17 0.5222(6) 0.1540(5) -0.1155(3) 0.0863(17) Uani d . 1
H H17 0.4275 0.1323 -0.1495 0.104 Uiso calc R 1
C C18 0.6092(4) 0.2549(4) -0.1061(3) 0.0593(11) Uani d . 1
C C19 0.7499(4) 0.2898(3) -0.0543(2) 0.0510(10) Uani d . 1
C C22 0.3921(4) 0.2620(3) 0.4456(2) 0.0506(9) Uani d . 1
H H22 0.3865 0.2010 0.4677 0.061 Uiso calc R 1
C C24 0.5023(4) 0.4399(3) 0.3268(2) 0.0511(9) Uani d . 1
H H24 0.5606 0.4164 0.2968 0.061 Uiso calc R 1
C C25 0.4651(6) 0.5373(4) 0.3246(3) 0.0720(13) Uani d . 1
H H25 0.5003 0.5807 0.2925 0.086 Uiso calc R 1
C C26 0.3773(6) 0.5716(4) 0.3687(4) 0.0809(15) Uani d . 1
H H26 0.3548 0.6371 0.3647 0.097 Uiso calc R 1
C C27 0.3222(5) 0.5128(4) 0.4182(3) 0.0701(13) Uani d . 1
H H27 0.2632 0.5363 0.4477 0.084 Uiso calc R 1
C C28 0.3603(4) 0.4164(3) 0.4210(2) 0.0493(9) Uani d . 1
C C29 0.4475(4) 0.3799(3) 0.3763(2) 0.0407(8) Uani d . 1
C C32 0.7295(4) 0.1028(3) 0.2400(2) 0.0457(8) Uani d . 1
H H32 0.7075 0.1520 0.2083 0.055 Uiso calc R 1
C C34 0.7195(7) -0.0391(5) 0.3972(4) 0.103(2) Uani d . 1
H H34 0.6549 -0.0245 0.4256 0.124 Uiso calc R 1
C C35 0.8018(8) -0.1100(6) 0.4176(6) 0.142(3) Uani d . 1
H H35 0.7935 -0.1427 0.4611 0.171 Uiso calc R 1
C C36 0.8963(8) -0.1337(6) 0.3744(6) 0.146(4) Uani d . 1
H H36 0.9526 -0.1798 0.3908 0.175 Uiso calc R 1
C C37 0.9083(7) -0.0899(5) 0.3076(5) 0.116(3) Uani d . 1
H H37 0.9683 -0.1079 0.2769 0.140 Uiso calc R 1
C C38 0.8265(5) -0.0178(4) 0.2884(4) 0.0749(15) Uani d . 1
C C39 0.7371(5) 0.0096(4) 0.3329(3) 0.0616(12) Uani d . 1
C C41 0.9422(4) 0.4681(3) 0.1481(2) 0.0423(8) Uani d . 1
C C42 0.9567(4) 0.4094(3) 0.21743(19) 0.0380(8) Uani d . 1
C C43 0.8825(4) 0.4256(3) 0.2744(2) 0.0395(8) Uani d . 1
H H43 0.8238 0.4729 0.2703 0.047 Uiso calc R 1
C C44 0.8957(4) 0.3709(3) 0.3382(2) 0.0391(8) Uani d . 1
C C45 0.9817(4) 0.3006(3) 0.3451(2) 0.0399(8) Uani d . 1
H H45 0.9901 0.2642 0.3879 0.048 Uiso calc R 1
C C46 1.0561(4) 0.2843(3) 0.2872(2) 0.0464(9) Uani d . 1
H H46 1.1141 0.2365 0.2913 0.056 Uiso calc R 1
C C47 1.0445(4) 0.3386(3) 0.2237(2) 0.0436(8) Uani d . 1
H H47 1.0951 0.3279 0.1855 0.052 Uiso calc R 1
C C51 0.3826(4) 0.1894(3) 0.1838(2) 0.0374(8) Uani d . 1
C C52 0.3786(3) 0.2490(3) 0.11543(19) 0.0357(7) Uani d . 1
C C53 0.2499(4) 0.2489(3) 0.0608(2) 0.0479(9) Uani d . 1
H H53 0.1640 0.2093 0.0645 0.058 Uiso calc R 1
C C54 0.2486(4) 0.3080(3) 0.0001(2) 0.0494(10) Uani d . 1
C C55 0.3752(4) 0.3648(3) -0.0060(2) 0.0529(10) Uani d . 1
H H55 0.3746 0.4029 -0.0475 0.064 Uiso calc R 1
C C56 0.5029(4) 0.3659(3) 0.0484(2) 0.0522(10) Uani d . 1
H H56 0.5886 0.4056 0.0443 0.063 Uiso calc R 1
C C57 0.5053(4) 0.3083(3) 0.1096(2) 0.0455(9) Uani d . 1
H H57 0.5923 0.3096 0.1467 0.055 Uiso calc R 1
C C61 0.7452(4) 0.2114(3) 0.5177(2) 0.0374(8) Uani d . 1
C C62 0.7627(3) 0.1868(3) 0.6019(2) 0.0342(7) Uani d . 1
C C63 0.6919(4) 0.0856(3) 0.6079(2) 0.0391(8) Uani d . 1
H H63 0.6324 0.0339 0.5601 0.047 Uiso calc R 1
C C64 0.7111(4) 0.0623(3) 0.6861(2) 0.0399(8) Uani d . 1
C C65 0.7907(4) 0.1410(3) 0.7573(2) 0.0434(8) Uani d . 1
H H65 0.7984 0.1263 0.8095 0.052 Uiso calc R 1
C C66 0.8591(4) 0.2421(3) 0.7513(2) 0.0468(9) Uani d . 1
H H66 0.9121 0.2955 0.7995 0.056 Uiso calc R 1
C C67 0.8492(4) 0.2641(3) 0.6740(2) 0.0405(8) Uani d . 1
H H67 0.9003 0.3306 0.6702 0.049 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ni1 O1 2_765 . 180.0
O1 Ni1 N13 2_765 2_765 91.67(11)
O1 Ni1 N13 . 2_765 88.33(11)
O1 Ni1 N13 2_765 . 88.33(11)
O1 Ni1 N13 . . 91.67(11)
N13 Ni1 N13 2_765 . 180.0
O4 Ni2 O7 . . 176.81(10)
O4 Ni2 N23 . . 91.29(11)
O7 Ni2 N23 . . 87.74(11)
O4 Ni2 N33 . . 87.26(11)
O7 Ni2 N33 . . 93.42(11)
N23 Ni2 N33 . . 174.55(12)
O4 Ni2 O9 . 2_656 89.67(9)
O7 Ni2 O9 . 2_656 93.33(10)
N23 Ni2 O9 . 2_656 88.21(12)
N33 Ni2 O9 . 2_656 97.04(12)
C12 N11 C18 . . 107.1(3)
C12 N11 H11 . . 126.4
C18 N11 H11 . . 126.4
C12 N13 C19 . . 104.6(3)
C12 N13 Ni1 . . 123.2(3)
C19 N13 Ni1 . . 132.1(3)
C22 N21 C28 . . 107.6(3)
C22 N21 H21 . . 126.2
C28 N21 H21 . . 126.2
C22 N23 C29 . . 105.4(3)
C22 N23 Ni2 . . 123.5(3)
C29 N23 Ni2 . . 131.0(2)
C32 N31 C38 . . 106.5(3)
C32 N31 H31 . . 126.8
C38 N31 H31 . . 126.8
C32 N33 C39 . . 105.0(3)
C32 N33 Ni2 . . 124.6(2)
C39 N33 Ni2 . . 129.9(3)
C41 O1 Ni1 . . 122.7(2)
C44 O3 H3O . . 116.4
C51 O4 Ni2 . . 132.3(2)
C54 O6 H6O . . 112.3
C61 O7 Ni2 . . 127.1(2)
C64 O9 Ni2 . 2_656 146.4(2)
C64 O9 H9O . . 114.9
Ni2 O9 H9O 2_656 . 92.5
H1A O1W H1B . . 86.3
H2A O2W H2B . . 100.9
H3A O3W H3B . . 107.0
N13 C12 N11 . . 113.5(4)
N13 C12 H12 . . 123.3
N11 C12 H12 . . 123.3
C19 C14 C15 . . 115.6(5)
C19 C14 H14 . . 122.2
C15 C14 H14 . . 122.2
C16 C15 C14 . . 121.9(5)
C16 C15 H15 . . 119.0
C14 C15 H15 . . 119.0
C17 C16 C15 . . 122.1(5)
C17 C16 H16 . . 118.9
C15 C16 H16 . . 118.9
C16 C17 C18 . . 116.5(5)
C16 C17 H17 . . 121.8
C18 C17 H17 . . 121.8
C17 C18 N11 . . 131.2(4)
C17 C18 C19 . . 122.8(5)
N11 C18 C19 . . 106.1(3)
C18 C19 C14 . . 121.0(4)
C18 C19 N13 . . 108.7(4)
C14 C19 N13 . . 130.3(4)
N23 C22 N21 . . 113.0(3)
N23 C22 H22 . . 123.5
N21 C22 H22 . . 123.5
C29 C24 C25 . . 116.0(4)
C29 C24 H24 . . 122.0
C25 C24 H24 . . 122.0
C26 C25 C24 . . 121.9(5)
C26 C25 H25 . . 119.0
C24 C25 H25 . . 119.0
C27 C26 C25 . . 122.7(4)
C27 C26 H26 . . 118.7
C25 C26 H26 . . 118.7
C26 C27 C28 . . 115.4(4)
C26 C27 H27 . . 122.3
C28 C27 H27 . . 122.3
N21 C28 C27 . . 131.4(4)
N21 C28 C29 . . 105.8(3)
C27 C28 C29 . . 122.8(4)
C24 C29 N23 . . 130.5(3)
C24 C29 C28 . . 121.2(3)
N23 C29 C28 . . 108.3(3)
N33 C32 N31 . . 113.5(3)
N33 C32 H32 . . 123.3
N31 C32 H32 . . 123.3
C35 C34 C39 . . 117.5(5)
C35 C34 H34 . . 121.2
C39 C34 H34 . . 121.2
C34 C35 C36 . . 121.4(6)
C34 C35 H35 . . 119.3
C36 C35 H35 . . 119.3
C37 C36 C35 . . 121.1(5)
C37 C36 H36 . . 119.4
C35 C36 H36 . . 119.4
C36 C37 C38 . . 116.8(5)
C36 C37 H37 . . 121.6
C38 C37 H37 . . 121.6
C39 C38 C37 . . 122.4(5)
C39 C38 N31 . . 106.2(4)
C37 C38 N31 . . 131.3(5)
C38 C39 C34 . . 120.5(4)
C38 C39 N33 . . 108.7(4)
C34 C39 N33 . . 130.8(4)
O2 C41 O1 . . 124.9(3)
O2 C41 C42 . . 120.4(3)
O1 C41 C42 . . 114.7(3)
C43 C42 C47 . . 120.1(3)
C43 C42 C41 . . 120.0(3)
C47 C42 C41 . . 119.9(3)
C42 C43 C44 . . 119.8(3)
C42 C43 H43 . . 120.1
C44 C43 H43 . . 120.1
O3 C44 C45 . . 122.6(3)
O3 C44 C43 . . 116.6(3)
C45 C44 C43 . . 120.8(3)
C44 C45 C46 . . 119.1(3)
C44 C45 H45 . . 120.4
C46 C45 H45 . . 120.4
C47 C46 C45 . . 120.7(3)
C47 C46 H46 . . 119.6
C45 C46 H46 . . 119.6
C46 C47 C42 . . 119.4(3)
C46 C47 H47 . . 120.3
C42 C47 H47 . . 120.3
O5 C51 O4 . . 124.4(3)
O5 C51 C52 . . 120.6(3)
O4 C51 C52 . . 115.1(3)
C57 C52 C53 . . 119.5(3)
C57 C52 C51 . . 119.3(3)
C53 C52 C51 . . 121.1(3)
C52 C53 C54 . . 120.1(3)
C52 C53 H53 . . 120.0
C54 C53 H53 . . 120.0
O6 C54 C55 . . 121.5(3)
O6 C54 C53 . . 118.8(3)
C55 C54 C53 . . 119.7(3)
C54 C55 C56 . . 120.4(3)
C54 C55 H55 . . 119.8
C56 C55 H55 . . 119.8
C55 C56 C57 . . 120.3(3)
C55 C56 H56 . . 119.9
C57 C56 H56 . . 119.9
C52 C57 C56 . . 119.9(3)
C52 C57 H57 . . 120.0
C56 C57 H57 . . 120.0
O8 C61 O7 . . 125.4(3)
O8 C61 C62 . . 118.3(3)
O7 C61 C62 . . 116.3(3)
C63 C62 C67 . . 119.7(3)
C63 C62 C61 . . 119.6(3)
C67 C62 C61 . . 120.7(3)
C62 C63 C64 . . 119.4(3)
C62 C63 H63 . . 120.3
C64 C63 H63 . . 120.3
O9 C64 C65 . . 122.3(3)
O9 C64 C63 . . 117.3(3)
C65 C64 C63 . . 120.4(3)
C64 C65 C66 . . 119.9(3)
C64 C65 H65 . . 120.0
C66 C65 H65 . . 120.0
C67 C66 C65 . . 120.3(3)
C67 C66 H66 . . 119.8
C65 C66 H66 . . 119.8
C66 C67 C62 . . 120.0(3)
C66 C67 H67 . . 120.0
C62 C67 H67 . . 120.0
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 O1 2_765 1.914(2) ?
Ni1 O1 . 1.914(2) y
Ni1 N13 2_765 1.994(3) ?
Ni1 N13 . 1.994(3) y
Ni2 O4 . 1.960(2) y
Ni2 O7 . 1.961(2) y
Ni2 N23 . 1.980(3) y
Ni2 N33 . 1.983(3) y
Ni2 O9 2_656 2.349(3) y
N11 C12 . 1.330(5) ?
N11 C18 . 1.375(6) ?
N11 H11 . 0.8600 ?
N13 C12 . 1.320(5) ?
N13 C19 . 1.398(5) ?
N21 C22 . 1.329(5) ?
N21 C28 . 1.376(5) ?
N21 H21 . 0.8600 ?
N23 C22 . 1.318(4) ?
N23 C29 . 1.395(4) ?
N31 C32 . 1.321(5) ?
N31 C38 . 1.390(6) ?
N31 H31 . 0.8600 ?
N33 C32 . 1.320(4) ?
N33 C39 . 1.389(5) ?
O1 C41 . 1.273(4) ?
O2 C41 . 1.244(4) ?
O3 C44 . 1.369(4) ?
O3 H3O . 0.8583 ?
O4 C51 . 1.265(4) ?
O5 C51 . 1.247(4) ?
O6 C54 . 1.365(4) ?
O6 H6O . 0.9838 ?
O7 C61 . 1.262(4) ?
O8 C61 . 1.254(4) ?
O9 C64 . 1.364(4) ?
O9 H9O . 0.9450 ?
O1W H1A . 0.9556 ?
O1W H1B . 0.9067 ?
O2W H2A . 0.9226 ?
O2W H2B . 0.8684 ?
O3W H3A . 0.8443 ?
O3W H3B . 0.8519 ?
C12 H12 . 0.9300 ?
C14 C19 . 1.388(6) ?
C14 C15 . 1.402(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.378(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.365(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.373(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.388(6) ?
C22 H22 . 0.9300 ?
C24 C29 . 1.382(5) ?
C24 C25 . 1.390(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.384(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.374(7) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.382(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.396(5) ?
C32 H32 . 0.9300 ?
C34 C35 . 1.383(7) ?
C34 C39 . 1.388(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.388(9) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.379(8) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.388(7) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.373(6) ?
C41 C42 . 1.507(4) ?
C42 C43 . 1.379(5) ?
C42 C47 . 1.391(5) ?
C43 C44 . 1.392(4) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.373(5) ?
C45 C46 . 1.394(5) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.385(5) ?
C46 H46 . 0.9300 ?
C47 H47 . 0.9300 ?
C51 C52 . 1.504(4) ?
C52 C57 . 1.378(5) ?
C52 C53 . 1.381(5) ?
C53 C54 . 1.390(4) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.367(5) ?
C55 C56 . 1.368(5) ?
C55 H55 . 0.9300 ?
C56 C57 . 1.382(4) ?
C56 H56 . 0.9300 ?
C57 H57 . 0.9300 ?
C61 C62 . 1.501(4) ?
C62 C63 . 1.391(4) ?
C62 C67 . 1.391(5) ?
C63 C64 . 1.394(4) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.374(5) ?
C65 C66 . 1.382(5) ?
C65 H65 . 0.9300 ?
C66 C67 . 1.380(5) ?
C66 H66 . 0.9300 ?
C67 H67 . 0.9300 ?
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
N11 H11 O3W . 0.86 2.07 2.906(6) 163 y
N21 H21 O1W . 0.86 2.02 2.867(5) 168 y
N31 H31 O2W . 0.86 2.02 2.866(5) 167 y
O3 H3O O8 . 0.86 1.75 2.609(4) 174 y
O6 H6O O2 2_665 0.99 1.80 2.783(5) 175 y
O9 H9O O5 2_656 0.95 1.68 2.610(4) 166 y
O1W H1A O3 2_666 0.96 2.06 2.936(4) 152 y
O1W H1B O8 1_455 0.91 2.06 2.907(4) 156 y
O2W H2A O5 1_655 0.92 1.88 2.780(5) 165 y
O3W H3B O2 2_665 0.85 2.00 2.836(5) 168 y
