#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/40/2014088.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_2014088
loop_
_publ_author_name
'Meng, Bian-Hong'
'Fei, Gao'
'Zhu, Miao-Li'
_publ_section_title
;
 A novel Na--O--Ni--O--Ni bridging complex of Cl-HXTA, where Cl-HXTA is
 2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m308
_journal_page_last               m310
_journal_paper_doi               10.1107/S0108270104011023
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Na Ni2 (C16 H14 Cl N2 O9) (H2 O)7] , 5H2 O'
_chemical_formula_moiety         'C16 H28 Cl N2 Na Ni2 O16 , 5H2 O'
_chemical_formula_sum            'C16 H38 Cl N2 Na Ni2 O21'
_chemical_formula_weight         770.34
_chemical_name_systematic
;heptaaqua-1κ³O,2κ²O,3κ²O-(μ₃-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolato-1\kO;2κ⁴O,O',N,O¹;3κ⁴O¹N',O'',O''')dinickel(II)sodium(I)
pentahydrate
;
_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                95.843(3)
_cell_angle_beta                 109.438(3)
_cell_angle_gamma                103.123(3)
_cell_formula_units_Z            2
_cell_length_a                   10.292(3)
_cell_length_b                   11.564(3)
_cell_length_c                   13.944(4)
_cell_measurement_reflns_used    2006
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.164
_cell_measurement_theta_min      2.435
_cell_volume                     1495.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 25.164
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6134
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0470
_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)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                3733
_reflns_number_total             5126
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1181.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014088
_cod_database_fobs_code          2014088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Na1 0.74993(19) 0.41245(17) 0.16994(15) 0.0518(6) Uani d D 1 . . Na
Ni1 0.42830(6) 0.28036(5) 0.24495(4) 0.02425(16) Uani d . 1 . . Ni
Ni2 0.35774(6) -0.03522(4) 0.29724(4) 0.02160(15) Uani d . 1 . . Ni
N1 0.2515(3) 0.2959(3) 0.1269(3) 0.0249(8) Uani d . 1 . . N
N2 0.4481(3) -0.1385(3) 0.2216(3) 0.0206(8) Uani d . 1 . . N
C1 0.2021(5) -0.0557(4) -0.1025(3) 0.0293(11) Uani d . 1 . . C
C2 0.1485(4) 0.0329(4) -0.0677(3) 0.0287(11) Uani d . 1 . . C
H2 0.0748 0.0582 -0.1149 0.034 Uiso calc R 1 . . H
C3 0.2041(4) 0.0844(4) 0.0376(3) 0.0249(10) Uani d . 1 . . C
C4 0.3133(4) 0.0470(3) 0.1071(3) 0.0223(10) Uani d . 1 . . C
C5 0.3665(4) -0.0412(3) 0.0693(3) 0.0225(10) Uani d . 1 . . C
C6 0.3094(4) -0.0923(4) -0.0357(3) 0.0284(11) Uani d . 1 . . C
H6 0.3450 -0.1529 -0.0612 0.034 Uiso calc R 1 . . H
C7 0.1444(4) 0.1751(4) 0.0796(3) 0.0269(10) Uani d . 1 . . C
H71 0.1093 0.1441 0.1327 0.032 Uiso calc R 1 . . H
H72 0.0614 0.1848 0.0229 0.032 Uiso calc R 1 . . H
C8 0.3048(4) 0.3484(4) 0.0499(3) 0.0280(11) Uani d . 1 . . C
H81 0.3166 0.4366 0.0616 0.034 Uiso calc R 1 . . H
H82 0.2327 0.3126 -0.0206 0.034 Uiso calc R 1 . . H
C9 0.4478(5) 0.3257(4) 0.0563(4) 0.0259(10) Uani d . 1 . . C
C10 0.1892(5) 0.3735(4) 0.1792(3) 0.0313(11) Uani d . 1 . . C
H11 0.0852 0.3555 0.1389 0.038 Uiso calc R 1 . . H
H12 0.2344 0.4595 0.1815 0.038 Uiso calc R 1 . . H
C11 0.2114(5) 0.3536(4) 0.2874(4) 0.0346(12) Uani d . 1 . . C
C12 0.4889(4) -0.0746(4) 0.1429(3) 0.0235(10) Uani d . 1 . . C
H13 0.5683 -0.0003 0.1794 0.028 Uiso calc R 1 . . H
H14 0.5242 -0.1277 0.1032 0.028 Uiso calc R 1 . . H
C13 0.3377(4) -0.2546(3) 0.1712(3) 0.0281(11) Uani d . 1 . . C
H15 0.3519 -0.3134 0.2178 0.034 Uiso calc R 1 . . H
H16 0.3491 -0.2870 0.1068 0.034 Uiso calc R 1 . . H
C14 0.1856(5) -0.2415(4) 0.1446(3) 0.0263(10) Uani d . 1 . . C
C15 0.5792(4) -0.1478(4) 0.3013(3) 0.0276(11) Uani d . 1 . . C
H17 0.6477 -0.1606 0.2683 0.033 Uiso calc R 1 . . H
H18 0.5550 -0.2191 0.3324 0.033 Uiso calc R 1 . . H
C16 0.6500(5) -0.0359(4) 0.3862(3) 0.0231(10) Uani d . 1 . . C
Cl1 0.12907(13) -0.12235(12) -0.23448(9) 0.0509(4) Uani d . 1 . . Cl
O1 0.3644(3) 0.0940(2) 0.2082(2) 0.0209(6) Uani d . 1 . . O
O2 0.4919(3) 0.3473(3) -0.0147(2) 0.0362(8) Uani d . 1 . . O
O3 0.5209(3) 0.2935(2) 0.1376(2) 0.0275(7) Uani d . 1 . . O
O4 0.1479(4) 0.4020(3) 0.3362(3) 0.0495(10) Uani d . 1 . . O
O5 0.3005(3) 0.2955(2) 0.3294(2) 0.0311(7) Uani d . 1 . . O
O6 0.0867(3) -0.3243(3) 0.0795(2) 0.0369(8) Uani d . 1 . . O
O7 0.1692(3) -0.1506(2) 0.1940(2) 0.0270(7) Uani d . 1 . . O
O8 0.7733(3) -0.0233(3) 0.4467(2) 0.0324(7) Uani d . 1 . . O
O9 0.5758(3) 0.0376(2) 0.3921(2) 0.0274(7) Uani d . 1 . . O
O1W 0.6007(3) 0.2757(2) 0.36983(17) 0.0379(8) Uani d . 1 . . O
H21 0.6222 0.2122 0.3806 0.046 Uiso d . 1 . . H
H22 0.6715 0.3198 0.3619 0.046 Uiso d . 1 . . H
O2W 0.5074(3) 0.4724(2) 0.2878(2) 0.0385(8) Uani d . 1 . . O
H23 0.5125 0.5109 0.3426 0.046 Uiso d D 1 . . H
H24 0.5627 0.5159 0.2669 0.046 Uiso d . 1 . . H
O3W 0.2657(4) 0.0649(3) 0.3688(2) 0.0430(9) Uani d . 1 . . O
H25 0.2618 0.0592 0.4263 0.052 Uiso d . 1 . . H
H26 0.2632 0.1335 0.3605 0.052 Uiso d . 1 . . H
O4W 0.3566(3) -0.1511(2) 0.4019(2) 0.0308(7) Uani d . 1 . . O
H27 0.3685 -0.1247 0.4621 0.037 Uiso d . 1 . . H
H28 0.2922 -0.2148 0.3826 0.037 Uiso d . 1 . . H
O5W 0.6709(3) 0.5864(2) 0.1851(2) 0.0384(8) Uani d . 1 . . O
H29 0.6115 0.6084 0.1380 0.046 Uiso d . 1 . . H
H30 0.7154 0.6513 0.2284 0.046 Uiso d . 1 . . H
O6W 0.8834(3) 0.4660(3) 0.0774(3) 0.0461(9) Uani d . 1 . . O
H31 0.8949 0.4223 0.0305 0.055 Uiso d . 1 . . H
H32 0.9358 0.5344 0.0809 0.055 Uiso d . 1 . . H
O7W 0.8407(3) 0.4228(3) 0.3507(3) 0.0697(12) Uani d D 1 . . O
H33 0.9176 0.4077 0.3778 0.084 Uiso d D 1 . . H
H34 0.8399 0.4808 0.3891 0.084 Uiso d D 1 . . H
O8W 0.9361(3) 0.7490(3) 0.2496(3) 0.0532(10) Uani d . 1 . . O
H35 0.9908 0.7835 0.2242 0.064 Uiso d . 1 . . H
H36 0.9365 0.7984 0.2967 0.064 Uiso d . 1 . . H
O9W 0.9674(3) 0.8475(3) 0.4451(3) 0.0479(9) Uani d . 1 . . O
H37 1.0455 0.8991 0.4683 0.057 Uiso d . 1 . . H
H38 0.9072 0.8824 0.4481 0.057 Uiso d . 1 . . H
O10W 0.5103(3) 0.6282(3) 0.4533(2) 0.0630(11) Uani d D 1 . . O
H39 0.4757 0.6708 0.4907 0.076 Uiso d D 1 . . H
H40 0.5919 0.6325 0.4939 0.076 Uiso d D 1 . . H
O11W 0.1540(4) 0.6400(3) 0.3442(3) 0.0706(12) Uani d . 1 . . O
H41 0.0733 0.6491 0.3264 0.085 Uiso d . 1 . . H
H42 0.1448 0.5670 0.3310 0.085 Uiso d . 1 . . H
O12W 0.1062(5) 0.3802(4) 0.5108(3) 0.140(2) Uani d D 1 . . O
H43 0.1371 0.4040 0.4672 0.168 Uiso d D 1 . . H
H44 0.1556 0.3386 0.5402 0.168 Uiso d D 1 . . H
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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 '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_publ_flag
O6W Na1 O3 136.44(14) y
O6W Na1 O5W 99.45(13) y
O3 Na1 O5W 89.55(11) y
O6W Na1 O7W 124.55(14) y
O3 Na1 O7W 97.07(13) y
O5W Na1 O7W 93.02(12) y
O3 Ni1 O1W 99.39(10) y
O3 Ni1 O5 163.68(12) y
O1W Ni1 O5 94.57(10) y
O3 Ni1 O1 92.51(10) y
O1W Ni1 O1 90.26(10) y
O5 Ni1 O1 95.86(10) y
O3 Ni1 N1 83.84(12) y
O1W Ni1 N1 175.21(10) y
O5 Ni1 N1 81.74(12) y
O1 Ni1 N1 93.14(12) y
O3 Ni1 O2W 86.61(10) y
O1W Ni1 O2W 86.50(12) y
O5 Ni1 O2W 85.84(11) y
O1 Ni1 O2W 176.46(12) y
N1 Ni1 O2W 90.17(13) y
O3W Ni2 O1 85.72(11) y
O3W Ni2 O7 95.86(12) y
O1 Ni2 O7 95.19(11) y
O3W Ni2 N2 178.87(14) y
O1 Ni2 N2 93.93(11) y
O7 Ni2 N2 83.10(12) y
O3W Ni2 O4W 89.21(11) y
O1 Ni2 O4W 173.55(11) y
O7 Ni2 O4W 89.29(11) y
N2 Ni2 O4W 91.21(12) y
O3W Ni2 O9 100.91(12) y
O1 Ni2 O9 92.69(10) y
O7 Ni2 O9 161.94(11) y
N2 Ni2 O9 80.17(12) y
O4W Ni2 O9 84.34(11) y
C10 N1 C8 114.9(3) ?
C10 N1 C7 108.9(3) ?
C8 N1 C7 111.3(3) ?
C10 N1 Ni1 104.2(3) ?
C8 N1 Ni1 106.7(2) ?
C7 N1 Ni1 110.5(2) ?
C15 N2 C13 114.7(3) ?
C15 N2 C12 108.7(3) ?
C13 N2 C12 111.0(3) ?
C15 N2 Ni2 106.2(2) ?
C13 N2 Ni2 106.2(2) ?
C12 N2 Ni2 109.8(2) ?
C6 C1 C2 121.2(4) ?
C6 C1 Cl1 119.8(3) ?
C2 C1 Cl1 119.0(4) ?
C1 C2 C3 119.2(4) ?
C1 C2 H2 120.4 ?
C3 C2 H2 120.4 ?
C2 C3 C4 120.2(4) ?
C2 C3 C7 121.2(4) ?
C4 C3 C7 118.6(4) ?
O1 C4 C5 120.4(4) ?
O1 C4 C3 120.4(4) ?
C5 C4 C3 119.2(4) ?
C6 C5 C4 120.0(4) ?
C6 C5 C12 121.3(4) ?
C4 C5 C12 118.7(4) ?
C1 C6 C5 120.2(4) ?
C1 C6 H6 119.9 ?
C5 C6 H6 119.9 ?
C3 C7 N1 113.1(3) ?
C3 C7 H71 109.0 ?
N1 C7 H71 109.0 ?
C3 C7 H72 109.0 ?
N1 C7 H72 109.0 ?
H71 C7 H72 107.8 ?
N1 C8 C9 112.2(3) ?
N1 C8 H81 109.2 ?
C9 C8 H81 109.2 ?
N1 C8 H82 109.2 ?
C9 C8 H82 109.2 ?
H81 C8 H82 107.9 ?
O2 C9 O3 123.1(4) ?
O2 C9 C8 118.3(4) ?
O3 C9 C8 118.5(4) ?
N1 C10 C11 111.6(3) ?
N1 C10 H11 109.3 ?
C11 C10 H11 109.3 ?
N1 C10 H12 109.3 ?
C11 C10 H12 109.3 ?
H11 C10 H12 108.0 ?
O4 C11 O5 122.3(4) ?
O4 C11 C10 118.2(4) ?
O5 C11 C10 119.4(4) ?
C5 C12 N2 112.5(3) ?
C5 C12 H13 109.1 ?
N2 C12 H13 109.1 ?
C5 C12 H14 109.1 ?
N2 C12 H14 109.1 ?
H13 C12 H14 107.8 ?
N2 C13 C14 112.2(3) ?
N2 C13 H15 109.2 ?
C14 C13 H15 109.2 ?
N2 C13 H16 109.2 ?
C14 C13 H16 109.2 ?
H15 C13 H16 107.9 ?
O6 C14 O7 125.0(4) ?
O6 C14 C13 116.8(4) ?
O7 C14 C13 118.0(4) ?
N2 C15 C16 112.4(3) ?
N2 C15 H17 109.1 ?
C16 C15 H17 109.1 ?
N2 C15 H18 109.1 ?
C16 C15 H18 109.1 ?
H17 C15 H18 107.9 ?
O8 C16 O9 124.3(4) ?
O8 C16 C15 118.2(4) ?
O9 C16 C15 117.5(4) ?
C4 O1 Ni2 112.6(2) ?
C4 O1 Ni1 115.1(2) ?
Ni2 O1 Ni1 132.22(13) y
C9 O3 Ni1 113.7(3) ?
C9 O3 Na1 101.5(2) ?
Ni1 O3 Na1 124.26(15) y
C11 O5 Ni1 110.1(3) ?
C14 O7 Ni2 113.6(3) ?
C16 O9 Ni2 112.3(3) ?
Ni1 O1W H21 122.4 ?
Ni1 O1W H22 104.5 ?
H21 O1W H22 104.9 ?
Ni1 O2W H23 123.3 ?
Ni1 O2W H24 126.1 ?
H23 O2W H24 107.0 ?
Ni2 O3W H25 124.0 ?
Ni2 O3W H26 123.2 ?
H25 O3W H26 107.0 ?
Ni2 O4W H27 120.3 ?
Ni2 O4W H28 117.6 ?
H27 O4W H28 107.1 ?
Na1 O5W H29 127.0 ?
Na1 O5W H30 126.9 ?
H29 O5W H30 102.3 ?
Na1 O6W H31 128.4 ?
Na1 O6W H32 128.6 ?
H31 O6W H32 102.9 ?
Na1 O7W H33 119.1 ?
Na1 O7W H34 119.2 ?
H33 O7W H34 107.2 ?
H35 O8W H36 107.8 ?
H37 O9W H38 106.7 ?
H39 O10W H40 104.0 ?
H41 O11W H42 107.3 ?
H43 O12W H44 107.3 ?
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
Na1 O6W . 2.212(3) y
Na1 O3 . 2.312(3) y
Na1 O5W . 2.350(3) y
Na1 O7W . 2.358(4) y
Na1 Ni1 . 3.836(2) y
Ni1 O3 . 2.025(3) y
Ni1 O1W . 2.047(3) y
Ni1 O5 . 2.060(3) y
Ni1 O1 . 2.061(2) y
Ni1 N1 . 2.066(3) y
Ni1 O2W . 2.130(3) y
Ni1 Ni2 . 3.7508(11) y
Ni2 O3W . 2.031(3) y
Ni2 O1 . 2.041(3) y
Ni2 O7 . 2.047(3) y
Ni2 N2 . 2.075(3) y
Ni2 O4W . 2.081(3) y
Ni2 O9 . 2.106(3) y
N1 C10 . 1.479(5) ?
N1 C8 . 1.482(5) ?
N1 C7 . 1.493(5) ?
N2 C15 . 1.469(5) ?
N2 C13 . 1.473(5) ?
N2 C12 . 1.503(5) ?
C1 C6 . 1.370(6) ?
C1 C2 . 1.387(6) ?
C1 Cl1 . 1.753(4) ?
C2 C3 . 1.394(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.405(6) ?
C3 C7 . 1.493(5) ?
C4 O1 . 1.334(5) ?
C4 C5 . 1.398(5) ?
C5 C6 . 1.390(6) ?
C5 C12 . 1.494(5) ?
C6 H6 . 0.9500 ?
C7 H71 . 0.9900 ?
C7 H72 . 0.9900 ?
C8 C9 . 1.528(5) ?
C8 H81 . 0.9900 ?
C8 H82 . 0.9900 ?
C9 O2 . 1.243(4) ?
C9 O3 . 1.279(5) ?
C10 C11 . 1.499(6) ?
C10 H11 . 0.9900 ?
C10 H12 . 0.9900 ?
C11 O4 . 1.260(5) ?
C11 O5 . 1.280(5) ?
C12 H13 . 0.9900 ?
C12 H14 . 0.9900 ?
C13 C14 . 1.531(6) ?
C13 H15 . 0.9900 ?
C13 H16 . 0.9900 ?
C14 O6 . 1.242(5) ?
C14 O7 . 1.271(5) ?
C15 C16 . 1.514(6) ?
C15 H17 . 0.9900 ?
C15 H18 . 0.9900 ?
C16 O8 . 1.233(5) ?
C16 O9 . 1.279(4) ?
O1W H21 . 0.8279 ?
O1W H22 . 0.8371 ?
O2W H23 . 0.8239 ?
O2W H24 . 0.8194 ?
O3W H25 . 0.8245 ?
O3W H26 . 0.8185 ?
O4W H27 . 0.8215 ?
O4W H28 . 0.8203 ?
O5W H29 . 0.8421 ?
O5W H30 . 0.8398 ?
O6W H31 . 0.8411 ?
O6W H32 . 0.8363 ?
O7W H33 . 0.8224 ?
O7W H34 . 0.8188 ?
O8W H35 . 0.8140 ?
O8W H36 . 0.8230 ?
O9W H37 . 0.8227 ?
O9W H38 . 0.8220 ?
O10W H39 . 0.8902 ?
O10W H40 . 0.8292 ?
O11W H41 . 0.8184 ?
O11W H42 . 0.8215 ?
O12W H43 . 0.8188 ?
O12W H44 . 0.8189 ?
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 H21 O9 . 0.83 2.00 2.766(4) 153 y
O1W H22 O7W . 0.84 1.94 2.773(4) 177 y
O2W H23 O10W . 0.82 1.96 2.767(4) 167 y
O2W H24 O5W . 0.82 1.96 2.757(4) 165 y
O3W H25 O8 2_656 0.82 1.99 2.804(4) 171 y
O3W H26 O5 . 0.82 1.95 2.746(4) 165 y
O4W H27 O9 2_656 0.82 2.00 2.818(4) 170 y
O4W H28 O11W 1_545 0.82 1.83 2.652(4) 177 y
O5W H29 O2 2_665 0.84 1.89 2.711(4) 166 y
O5W H30 O8W . 0.84 2.20 2.735(4) 122 y
O6W H31 O6 2_655 0.84 1.90 2.741(4) 177 y
O6W H32 O6 1_665 0.84 1.99 2.810(4) 167 y
O7W H33 O12W 1_655 0.82 2.31 3.077(6) 157 y
O7W H34 O12W 2_666 0.82 1.86 2.656(5) 164 y
O8W H35 O7 1_665 0.81 2.02 2.805(4) 162 y
O8W H36 O9W . 0.82 1.99 2.728(5) 150 y
O9W H37 O8 2_766 0.82 1.98 2.787(4) 167 y
O9W H38 O8 1_565 0.82 1.94 2.757(4) 174 y
O10W H39 O1W 2_666 0.89 2.40 3.243(3) 157 y
O10W H40 O5 2_666 0.83 2.31 2.915(4) 130 y
O11W H41 O8W 1_455 0.82 2.11 2.830(5) 146 y
O11W H42 O4 . 0.82 1.92 2.728(4) 166 y
O12W H43 O4 . 0.82 1.86 2.636(5) 157 y
O12W H44 O9W 2_666 0.82 2.30 2.760(5) 116 y
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
O3 Ni1 N1 C10 -141.0(2)
O5 Ni1 N1 C10 31.3(2)
O1 Ni1 N1 C10 126.8(2)
O2W Ni1 N1 C10 -54.4(2)
O3 Ni1 N1 C8 -19.0(2)
O5 Ni1 N1 C8 153.3(3)
O1 Ni1 N1 C8 -111.2(2)
O2W Ni1 N1 C8 67.6(2)
O3 Ni1 N1 C7 102.2(2)
O5 Ni1 N1 C7 -85.5(2)
O1 Ni1 N1 C7 10.0(2)
O2W Ni1 N1 C7 -171.3(2)
O1 Ni2 N2 C15 121.4(2)
O7 Ni2 N2 C15 -143.8(2)
O4W Ni2 N2 C15 -54.7(2)
O9 Ni2 N2 C15 29.3(2)
O1 Ni2 N2 C13 -116.0(2)
O7 Ni2 N2 C13 -21.2(2)
O4W Ni2 N2 C13 67.9(3)
O9 Ni2 N2 C13 152.0(3)
O1 Ni2 N2 C12 4.1(2)
O7 Ni2 N2 C12 98.8(2)
O4W Ni2 N2 C12 -172.0(2)
O9 Ni2 N2 C12 -88.0(2)
C6 C1 C2 C3 -0.7(6)
Cl1 C1 C2 C3 178.6(3)
C1 C2 C3 C4 0.2(6)
C1 C2 C3 C7 -176.6(3)
C2 C3 C4 O1 -178.4(3)
C7 C3 C4 O1 -1.5(5)
C2 C3 C4 C5 0.8(6)
C7 C3 C4 C5 177.7(3)
O1 C4 C5 C6 178.0(3)
C3 C4 C5 C6 -1.2(5)
O1 C4 C5 C12 -4.7(5)
C3 C4 C5 C12 176.2(3)
C2 C1 C6 C5 0.3(6)
Cl1 C1 C6 C5 -179.0(3)
C4 C5 C6 C1 0.7(6)
C12 C5 C6 C1 -176.6(4)
C2 C3 C7 N1 -117.8(4)
C4 C3 C7 N1 65.3(5)
C10 N1 C7 C3 -172.0(3)
C8 N1 C7 C3 60.3(4)
Ni1 N1 C7 C3 -58.1(4)
C10 N1 C8 C9 138.3(4)
C7 N1 C8 C9 -97.3(4)
Ni1 N1 C8 C9 23.4(4)
N1 C8 C9 O2 168.3(3)
N1 C8 C9 O3 -16.4(5)
C8 N1 C10 C11 -149.0(4)
C7 N1 C10 C11 85.3(4)
Ni1 N1 C10 C11 -32.6(4)
N1 C10 C11 O4 -171.0(4)
N1 C10 C11 O5 13.6(6)
C6 C5 C12 N2 -115.0(4)
C4 C5 C12 N2 67.7(4)
C15 N2 C12 C5 -169.8(3)
C13 N2 C12 C5 63.1(4)
Ni2 N2 C12 C5 -54.0(4)
C15 N2 C13 C14 144.7(4)
C12 N2 C13 C14 -91.6(4)
Ni2 N2 C13 C14 27.7(4)
N2 C13 C14 O6 161.9(3)
N2 C13 C14 O7 -21.4(5)
C13 N2 C15 C16 -149.5(3)
C12 N2 C15 C16 85.6(4)
Ni2 N2 C15 C16 -32.5(4)
N2 C15 C16 O8 -167.0(3)
N2 C15 C16 O9 15.2(5)
C5 C4 O1 Ni2 -52.9(4)
C3 C4 O1 Ni2 126.2(3)
C5 C4 O1 Ni1 129.0(3)
C3 C4 O1 Ni1 -51.9(4)
O3W Ni2 O1 C4 -131.2(3)
O7 Ni2 O1 C4 -35.7(3)
N2 Ni2 O1 C4 47.7(3)
O9 Ni2 O1 C4 128.1(3)
O3W Ni2 O1 Ni1 46.49(19)
O7 Ni2 O1 Ni1 142.00(17)
N2 Ni2 O1 Ni1 -134.58(18)
O9 Ni2 O1 Ni1 -54.26(18)
O3 Ni1 O1 C4 -41.3(3)
O1W Ni1 O1 C4 -140.7(3)
O5 Ni1 O1 C4 124.6(3)
N1 Ni1 O1 C4 42.6(3)
O3 Ni1 O1 Ni2 141.03(18)
O1W Ni1 O1 Ni2 41.62(17)
O5 Ni1 O1 Ni2 -53.00(19)
N1 Ni1 O1 Ni2 -135.01(18)
O2 C9 O3 Ni1 174.5(3)
C8 C9 O3 Ni1 -0.5(4)
O2 C9 O3 Na1 38.7(4)
C8 C9 O3 Na1 -136.3(3)
O1W Ni1 O3 C9 -164.9(3)
O5 Ni1 O3 C9 -16.5(6)
O1 Ni1 O3 C9 104.4(3)
N1 Ni1 O3 C9 11.5(3)
O2W Ni1 O3 C9 -79.0(3)
O1W Ni1 O3 Na1 -40.65(18)
O5 Ni1 O3 Na1 107.8(4)
O1 Ni1 O3 Na1 -131.32(17)
N1 Ni1 O3 Na1 135.78(18)
O2W Ni1 O3 Na1 45.24(17)
O6W Na1 O3 C9 -43.9(3)
O5W Na1 O3 C9 59.4(2)
O7W Na1 O3 C9 152.4(2)
O6W Na1 O3 Ni1 -173.34(16)
O5W Na1 O3 Ni1 -70.04(17)
O7W Na1 O3 Ni1 22.95(19)
O4 C11 O5 Ni1 -161.2(3)
C10 C11 O5 Ni1 14.0(5)
O3 Ni1 O5 C11 1.9(6)
O1W Ni1 O5 C11 150.7(3)
O1 Ni1 O5 C11 -118.6(3)
N1 Ni1 O5 C11 -26.2(3)
O2W Ni1 O5 C11 64.5(3)
O6 C14 O7 Ni2 178.7(3)
C13 C14 O7 Ni2 2.3(4)
O3W Ni2 O7 C14 -169.2(3)
O1 Ni2 O7 C14 104.5(3)
N2 Ni2 O7 C14 11.2(3)
O4W Ni2 O7 C14 -80.1(3)
O9 Ni2 O7 C14 -11.0(5)
O8 C16 O9 Ni2 -166.8(3)
C15 C16 O9 Ni2 10.9(4)
O3W Ni2 O9 C16 157.0(3)
O1 Ni2 O9 C16 -116.9(3)
O7 Ni2 O9 C16 -1.0(5)
N2 Ni2 O9 C16 -23.4(3)
O4W Ni2 O9 C16 68.9(3)
