#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/19/7101940.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_7101940
loop_
_publ_author_name
'Wang, Su-Na'
'Xing, Hang'
'Li, Yi-Zhi'
'Bai, Junfeng'
'Scheer, Manfred'
'Pan, Yi'
'You, Xiao-Zeng'
_publ_section_title
;
 Unprecedented interweaving of single-helical and unequal
 double-helical chains into chiral metal-organic open frameworks with
 multiwalled tubular structures.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2293
_journal_page_last               2295
_journal_paper_doi               10.1039/b701186e
_journal_year                    2007
_chemical_formula_moiety         '2(C22 H28 N8 Ni O8), 5(H2 O)'
_chemical_formula_sum            'C44 H66 N16 Ni2 O21'
_chemical_formula_weight         1272.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.5611(4)
_cell_length_b                   12.5611(4)
_cell_length_c                   62.471(3)
_cell_measurement_reflns_used    3327
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.22
_cell_measurement_theta_min      2.48
_cell_volume                     8536.2(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            43723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3996
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0517
_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)+(0.1037P)²+1.9899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                4716
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701186e.txt
_cod_data_source_block           bb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 65 2 ( 0 0 1) '
_cod_original_sg_symbol_H-M      'P 65 2 2 '
_cod_database_code               7101940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
C1 C 0.0761(4) 0.4142(4) 0.53097(6) 0.0333(9) Uani 1 1 d .
C2 C 0.0757(4) 0.5272(4) 0.50141(6) 0.0356(9) Uani 1 1 d .
C3 C 0.0414(4) 0.5720(4) 0.53454(6) 0.0316(8) Uani 1 1 d .
C4 C 0.0704(4) 0.2840(4) 0.56042(6) 0.0414(10) Uani 1 1 d .
H4A H 0.0364 0.1996 0.5557 0.050 Uiso 1 1 d R
H4B H 0.0036 0.2935 0.5660 0.050 Uiso 1 1 d R
C5 C 0.1820(4) 0.3542(4) 0.57401(6) 0.0341(8) Uani 1 1 d .
C6 C 0.0714(5) 0.6409(5) 0.47004(7) 0.0474(11) Uani 1 1 d .
H6A H 0.0964 0.7096 0.4798 0.057 Uiso 1 1 calc R
H6B H -0.0152 0.6073 0.4669 0.057 Uiso 1 1 calc R
C7 C 0.1445(4) 0.6861(4) 0.44957(6) 0.0362(9) Uani 1 1 d .
C8 C -0.0042(4) 0.7389(4) 0.53874(7) 0.0401(10) Uani 1 1 d .
H8A H 0.0586 0.7889 0.5284 0.048 Uiso 1 1 calc R
H8B H -0.0002 0.7923 0.5503 0.048 Uiso 1 1 calc R
C9 C -0.1308(4) 0.6830(4) 0.52801(7) 0.0413(10) Uani 1 1 d .
C10 C 0.3939(4) 0.8190(4) 0.56755(7) 0.0414(10) Uani 1 1 d .
H10 H 0.4089 0.8430 0.5818 0.050 Uiso 1 1 calc R
C11 C 0.3728(5) 0.8913(4) 0.55341(8) 0.0450(11) Uani 1 1 d .
H11 H 0.3738 0.9617 0.5583 0.054 Uiso 1 1 calc R
C12 C 0.3504(4) 0.8596(4) 0.53211(7) 0.0373(9) Uani 1 1 d .
C13 C 0.3516(4) 0.7543(4) 0.52601(7) 0.0417(10) Uani 1 1 d .
H13 H 0.3379 0.7294 0.5118 0.050 Uiso 1 1 calc R
C14 C 0.3729(4) 0.6865(4) 0.54069(7) 0.0401(10) Uani 1 1 d .
H14 H 0.3731 0.6163 0.5360 0.048 Uiso 1 1 calc R
C15 C 0.3221(5) 0.9324(5) 0.51640(8) 0.0507(13) Uani 1 1 d .
H15A H 0.3090 0.9918 0.5242 0.061 Uiso 1 1 calc R
H15B H 0.2464 0.8773 0.5090 0.061 Uiso 1 1 calc R
C16 C 0.4233(5) 1.0000 0.5000 0.0454(16) Uani 1 2 d S
H16A H 0.4395 0.9414 0.4927 0.055 Uiso 1 1 d R
C17 C 0.4393(4) 0.7382(4) 0.37461(6) 0.0361(9) Uani 1 1 d .
H17 H 0.3721 0.7466 0.3709 0.043 Uiso 1 1 calc R
C18 C 0.5332(5) 0.7772(5) 0.36029(6) 0.0451(11) Uani 1 1 d .
H18 H 0.5278 0.8091 0.3472 0.054 Uiso 1 1 calc R
C19 C 0.6365(4) 0.7696(4) 0.36522(8) 0.0468(12) Uani 1 1 d .
C20 C 0.6350(4) 0.7138(5) 0.38470(8) 0.0475(11) Uani 1 1 d .
H20 H 0.7002 0.7026 0.3886 0.057 Uiso 1 1 calc R
C21 C 0.5359(4) 0.6761(5) 0.39792(7) 0.0428(11) Uani 1 1 d .
H21 H 0.5363 0.6393 0.4108 0.051 Uiso 1 1 calc R
C22 C 0.7439(6) 0.8111(6) 0.34961(9) 0.0721(19) Uani 1 1 d .
H22A H 0.7598 0.8864 0.3425 0.086 Uiso 1 1 calc R
H22B H 0.8174 0.8271 0.3573 0.086 Uiso 1 1 calc R
C23 C 0.7120(6) 0.7120(6) 0.3333 0.069(3) Uani 1 2 d S
H23A H 0.6956 0.6382 0.3406 0.083 Uiso 1 1 d R
N1 N 0.0530(3) 0.4826(3) 0.54412(5) 0.0371(8) Uani 1 1 d .
N2 N 0.0912(3) 0.4346(3) 0.50910(5) 0.0359(8) Uani 1 1 d .
N3 N 0.0481(4) 0.5970(4) 0.51329(5) 0.0366(8) Uani 1 1 d .
N4 N 0.0837(3) 0.3191(3) 0.53782(5) 0.0366(8) Uani 1 1 d .
H4C H 0.0970 0.2759 0.5287 0.044 Uiso 1 1 calc R
N5 N 0.0891(4) 0.5473(4) 0.48036(5) 0.0449(9) Uani 1 1 d .
H5A H 0.1089 0.5032 0.4726 0.054 Uiso 1 1 calc R
N6 N 0.0218(3) 0.6468(4) 0.54721(5) 0.0389(9) Uani 1 1 d .
H6C H 0.0248 0.6399 0.5609 0.047 Uiso 1 1 calc R
N7 N 0.3938(3) 0.7164(3) 0.56176(5) 0.0326(7) Uani 1 1 d .
N8 N 0.4377(3) 0.6886(3) 0.39359(5) 0.0305(7) Uani 1 1 d .
Ni1 Ni 0.40573(3) 0.59427(3) 0.5833 0.02934(19) Uani 1 2 d S
Ni2 Ni 0.30390(6) 0.65195(3) 0.4167 0.02831(19) Uani 1 2 d S
O1 O 0.2670(3) 0.4520(3) 0.56656(4) 0.0355(7) Uani 1 1 d .
O2 O 0.1797(3) 0.3096(3) 0.59196(5) 0.0539(9) Uani 1 1 d D
O3 O 0.1712(3) 0.6144(3) 0.43993(4) 0.0336(6) Uani 1 1 d .
O4 O 0.1721(4) 0.7924(3) 0.44328(6) 0.0649(11) Uani 1 1 d .
O5 O -0.1428(4) 0.7315(3) 0.51151(5) 0.0598(10) Uani 1 1 d .
H5 H -0.2144 0.6930 0.5075 0.072 Uiso 1 1 calc R
O6 O -0.2169(3) 0.5888(3) 0.53687(5) 0.0519(8) Uani 1 1 d .
O1W O 0.5342(3) 0.5949(3) 0.56238(5) 0.0402(7) Uani 1 1 d .
H1WA H 0.5299 0.5261 0.5646 0.048 Uiso 1 1 d R
H1WB H 0.6071 0.6509 0.5653 0.048 Uiso 1 1 d R
O2W O 0.2971(3) 0.8078(3) 0.40849(4) 0.0394(7) Uani 1 1 d .
H2WA H 0.2689 0.8294 0.4189 0.047 Uiso 1 1 d R
H2WB H 0.2433 0.7845 0.3986 0.047 Uiso 1 1 d R
O3W O 0.0822(11) 1.0000 0.5000 0.198(6) Uani 1 2 d S
H3WA H 0.0195 0.9549 0.4924 0.238 Uiso 1 1 d R
O4W O 0.0398(8) 0.9046(7) 0.46153(15) 0.171(4) Uani 1 1 d .
H4WA H 0.0781 0.8698 0.4568 0.206 Uiso 1 1 d R
H4WB H 0.0866 0.9814 0.4596 0.206 Uiso 1 1 d R
O5W O 0.0633(6) 0.0594(5) 0.60145(12) 0.188(4) Uani 1 1 d D
H5WA H 0.0804 0.1239 0.5944 0.225 Uiso 1 1 d R
H5WB H -0.0141 0.0117 0.6008 0.225 Uiso 1 1 d RD
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
N1 C1 N4 121.8(4) . .
N1 C1 N2 123.2(4) . .
N4 C1 N2 115.0(4) . .
N3 C2 N5 118.6(4) . .
N3 C2 N2 124.5(4) . .
N5 C2 N2 116.9(4) . .
N1 C3 N6 117.2(3) . .
N1 C3 N3 127.5(4) . .
N6 C3 N3 115.3(4) . .
N4 C4 C5 116.0(4) . .
N4 C4 H4A 87.6 . .
C5 C4 H4A 126.1 . .
N4 C4 H4B 106.6 . .
C5 C4 H4B 109.6 . .
H4A C4 H4B 108.0 . .
O1 C5 O2 126.5(4) . .
O1 C5 C4 117.3(3) . .
O2 C5 C4 116.2(4) . .
N5 C6 C7 111.8(4) . .
N5 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N5 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
O3 C7 O4 125.2(4) . .
O3 C7 C6 117.7(4) . .
O4 C7 C6 117.1(4) . .
N6 C8 C9 112.9(4) . .
N6 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N6 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
O5 C9 O6 124.4(4) . .
O5 C9 C8 119.3(4) . .
O6 C9 C8 116.3(4) . .
N7 C10 C11 123.4(4) . .
N7 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C12 C11 C10 120.4(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 116.3(4) . .
C11 C12 C15 122.2(4) . .
C13 C12 C15 121.5(4) . .
C14 C13 C12 120.7(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
N7 C14 C13 123.4(4) . .
N7 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C12 C15 C16 113.3(4) . .
C12 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
C12 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C15 C16 C15 112.3(5) . 8_676
C15 C16 H16A 109.1 . .
C15 C16 H16A 109.3 8_676 .
N8 C17 C18 124.1(4) . .
N8 C17 H17 117.9 . .
C18 C17 H17 117.9 . .
C17 C18 C19 120.1(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C20 116.8(4) . .
C18 C19 C22 122.2(5) . .
C20 C19 C22 120.9(5) . .
C21 C20 C19 118.8(5) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
N8 C21 C20 124.6(4) . .
N8 C21 H21 117.7 . .
C20 C21 H21 117.7 . .
C23 C22 C19 109.0(5) . .
C23 C22 H22A 109.9 . .
C19 C22 H22A 109.9 . .
C23 C22 H22B 109.9 . .
C19 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
C22 C23 C22 113.4(6) 7 .
C22 C23 H23A 109.2 7 .
C22 C23 H23A 108.6 . .
C1 N1 C3 114.7(3) . .
C2 N2 C1 116.2(3) . .
C2 N3 C3 113.7(4) . .
C1 N4 C4 122.5(4) . .
C1 N4 H4C 118.7 . .
C4 N4 H4C 118.7 . .
C2 N5 C6 122.4(4) . .
C2 N5 H5A 118.8 . .
C6 N5 H5A 118.8 . .
C3 N6 C8 122.5(3) . .
C3 N6 H6C 118.8 . .
C8 N6 H6C 118.8 . .
C10 N7 C14 115.8(4) . .
C10 N7 Ni1 124.3(3) . .
C14 N7 Ni1 119.6(3) . .
C17 N8 C21 115.6(4) . .
C17 N8 Ni2 122.7(3) . .
C21 N8 Ni2 121.3(3) . .
O1 Ni1 O1 177.88(17) . 10_666
O1 Ni1 O1W 90.07(11) . .
O1 Ni1 O1W 88.51(12) 10_666 .
O1 Ni1 O1W 88.51(12) . 10_666
O1 Ni1 O1W 90.07(11) 10_666 10_666
O1W Ni1 O1W 95.81(17) . 10_666
O1 Ni1 N7 88.20(12) . .
O1 Ni1 N7 93.27(13) 10_666 .
O1W Ni1 N7 86.08(12) . .
O1W Ni1 N7 176.20(14) 10_666 .
O1 Ni1 N7 93.27(13) . 10_666
O1 Ni1 N7 88.20(12) 10_666 10_666
O1W Ni1 N7 176.20(14) . 10_666
O1W Ni1 N7 86.08(12) 10_666 10_666
N7 Ni1 N7 92.22(18) . 10_666
O2W Ni2 O2W 175.89(19) 12_565 .
O2W Ni2 O3 88.31(11) 12_565 .
O2W Ni2 O3 88.83(12) . .
O2W Ni2 O3 88.83(12) 12_565 12_565
O2W Ni2 O3 88.31(11) . 12_565
O3 Ni2 O3 92.10(15) . 12_565
O2W Ni2 N8 91.75(13) 12_565 12_565
O2W Ni2 N8 91.12(13) . 12_565
O3 Ni2 N8 88.26(12) . 12_565
O3 Ni2 N8 179.32(12) 12_565 12_565
O2W Ni2 N8 91.12(12) 12_565 .
O2W Ni2 N8 91.75(13) . .
O3 Ni2 N8 179.32(12) . .
O3 Ni2 N8 88.26(12) 12_565 .
N8 Ni2 N8 91.38(18) 12_565 .
C5 O1 Ni1 127.1(3) . .
C7 O3 Ni2 129.9(3) . .
C7 O4 O4W 118.1(4) . .
C9 O5 H5 109.5 . .
Ni1 O1W H1WA 103.9 . .
Ni1 O1W H1WB 112.5 . .
H1WA O1W H1WB 107.5 . .
Ni2 O2W H2WA 109.5 . .
Ni2 O2W H2WB 104.7 . .
H2WA O2W H2WB 106.3 . .
O4 O4W H4WB 104.9 . .
H4WA O4W H4WB 106.6 . .
H5WA O5W H5WB 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.322(5) .
C1 N4 1.317(5) .
C1 N2 1.385(5) .
C2 N3 1.321(6) .
C2 N5 1.334(5) .
C2 N2 1.359(6) .
C3 N1 1.343(5) .
C3 N6 1.342(5) .
C3 N3 1.357(5) .
C4 N4 1.464(5) .
C4 C5 1.492(6) .
C4 H4A 0.9699 .
C4 H4B 0.9700 .
C5 O1 1.247(5) .
C5 O2 1.247(5) .
C6 N5 1.452(6) .
C6 C7 1.509(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O3 1.260(5) .
C7 O4 1.263(6) .
C8 N6 1.451(6) .
C8 C9 1.534(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O5 1.244(5) .
C9 O6 1.264(6) .
C10 N7 1.339(6) .
C10 C11 1.383(6) .
C10 H10 0.9300 .
C11 C12 1.377(6) .
C11 H11 0.9300 .
C12 C13 1.384(7) .
C12 C15 1.500(6) .
C13 C14 1.366(6) .
C13 H13 0.9300 .
C14 N7 1.357(5) .
C14 H14 0.9300 .
C15 C16 1.518(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C15 1.518(5) 8_676
C16 H16A 0.9699 .
C17 N8 1.335(5) .
C17 C18 1.361(6) .
C17 H17 0.9300 .
C18 C19 1.383(7) .
C18 H18 0.9300 .
C19 C20 1.400(7) .
C19 C22 1.529(6) .
C20 C21 1.366(6) .
C20 H20 0.9300 .
C21 N8 1.346(5) .
C21 H21 0.9300 .
C22 C23 1.498(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C22 1.498(6) 7
C23 H23A 0.9595 .
N4 H4C 0.8600 .
N5 H5A 0.8600 .
N6 H6C 0.8600 .
N7 Ni1 2.103(3) .
N8 Ni2 2.083(3) .
Ni1 O1 2.053(3) .
Ni1 O1 2.053(3) 10_666
Ni1 O1W 2.075(3) .
Ni1 O1W 2.075(3) 10_666
Ni1 N7 2.103(3) 10_666
Ni2 O2W 2.066(3) 12_565
Ni2 O2W 2.066(3) .
Ni2 O3 2.080(3) .
Ni2 O3 2.080(3) 12_565
Ni2 N8 2.083(3) 12_565
O4 O4W 2.897(8) .
O5 H5 0.8200 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8502 .
O5W H5WA 0.8500 .
O5W H5WB 0.8501 .
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
N4 H4C O5 0.86 2.54 3.243(5) 139.1 8_666
N5 H5A O6 0.86 2.02 2.844(5) 160.2 8_666
O5 H5 N2 0.82 1.92 2.666(5) 151.7 8_566
O1W H1WA O3 0.85 1.98 2.785(4) 158.8 8_666
O1W H1WB O2 0.85 1.93 2.627(5) 137.9 10_666
O2W H2WA O4 0.85 1.85 2.632(5) 151.2 .
O2W H2WB O6 0.85 1.88 2.661(4) 152.7 6_664
O3W H3WA O4W 0.85 2.08 2.619(8) 120.6 .
O4W H4WA O4 0.85 2.05 2.897(8) 175.9 .
O4W H4WB O5W 0.85 2.37 2.805(10) 112.2 6_564
O5W H5WA O2 0.85 2.03 2.788(7) 148.4 .
O5W H5WB O4W 0.85 2.34 2.805(10) 114.5 5_445
