#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009086.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_2009086
loop_
_publ_author_name
'Eleonora Freire'
'Sergio Baggio'
'Ricardo Baggio'
'Leopoldo Suescun'
_publ_section_title
;Triaqua(2,2'-bipyridyl-N,N')(thiosulfato-S)nickel(II)
 dihydrate and
 triaqua(1,10-phenanthroline-N,N')(thiosulfato-S)nickel(II)
 monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1780
_journal_page_last               1784
_journal_paper_doi               10.1107/S010827019900829X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (S2 O3) (C10 H8 N2) (H2 O1)3], 2H2 O1'
_chemical_formula_sum            'C10 H18 N2 Ni O8 S2'
_chemical_formula_weight         417.09
_chemical_name_systematic
;
Triaqua-(2,2'-bipyridyl-N,N')-(thiosulfato-S)-nickel(II) dihydrate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.377(3)
_cell_length_b                   6.9740(14)
_cell_length_c                   19.822(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     1668.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick,1994)'
_computing_publication_material
'PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       ω/2θ
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4225
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Molecular Structure Corporation, 1988)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.87
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.047(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4008
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.046P)²+2.20P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                3610
_reflns_number_total             4008
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bk1471.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 (20
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62 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 'Monoclinic' changed to 'monoclinic'
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 (20
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (138 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.046P)^2^+2.20P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.046P)^2^+2.20P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1668.3(6)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2009086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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
Ni1A .26097(4) .91705(11) .07717(3) .02640(16) Uani d . 1 . . Ni
S1A .29284(12) .5909(2) .12717(8) .0331(3) Uani d . 1 . . S
S2A .15580(12) .5368(2) .16418(7) .0295(3) Uani d . 1 . . S
O1A .1726(5) .3571(7) .2022(3) .0448(12) Uani d . 1 . . O
O2A .1426(4) .6952(7) .2104(2) .0386(10) Uani d . 1 . . O
O3A .0607(4) .5282(8) .1053(3) .0442(11) Uani d . 1 . . O
O1WA .2460(4) 1.0123(7) .1735(2) .0356(9) Uani d . 1 . . O
H1A1 .223(4) 1.117(6) .181(3) .015(13) Uiso d . 1 . . H
H1A2 .219(7) .927(8) .191(4) .06(3) Uiso d . 1 . . H
O2WA .0933(4) .8703(8) .0425(2) .0349(9) Uani d . 1 . . O
H2A1 .050(6) .951(9) .045(5) .05(3) Uiso d . 1 . . H
H2A2 .075(8) .766(8) .057(5) .08(4) Uiso d . 1 . . H
O3WA .2286(4) 1.1963(7) .0368(2) .0384(10) Uani d . 1 . . O
H3A1 .172(5) 1.196(12) .007(4) .06(3) Uiso d . 1 . . H
H3A2 .232(8) 1.291(11) .062(4) .08(4) Uiso d . 1 . . H
N1A .4286(5) .9664(8) .0993(3) .0332(11) Uani d . 1 . . N
N2A .2988(4) .8574(8) -.0173(2) .0311(10) Uani d . 1 . . N
C1A .4914(6) 1.0104(12) .1617(4) .0491(18) Uani d . 1 . . C
H1AA .4575 1.0232 .1989 .059 Uiso calc R 1 . . H
C2A .6041(7) 1.0373(13) .1728(5) .060(2) Uani d . 1 . . C
H2AA .6456 1.0651 .2169 .072 Uiso calc R 1 . . H
C3A .6543(6) 1.0224(13) .1180(6) .063(2) Uani d . 1 . . C
H3AA .7302 1.0413 .1241 .075 Uiso calc R 1 . . H
C4A .5897(6) .9788(12) .0531(5) .0506(19) Uani d . 1 . . C
H4AA .6217 .9697 .0150 .061 Uiso calc R 1 . . H
C5A .4362(7) .8850(11) -.0834(4) .0487(18) Uani d . 1 . . C
H5AA .5090 .9115 -.0854 .058 Uiso calc R 1 . . H
C6A .3602(9) .8359(12) -.1420(4) .058(2) Uani d . 1 . . C
H6AA .3815 .8275 -.1841 .069 Uiso calc R 1 . . H
C7A .2522(8) .7991(12) -.1390(4) .0521(19) Uani d . 1 . . C
H7AA .1995 .7661 -.1785 .062 Uiso calc R 1 . . H
C8A .2245(6) .8127(10) -.0752(3) .0412(14) Uani d . 1 . . C
H8AA .1516 .7899 -.0724 .049 Uiso calc R 1 . . H
C9A .4780(6) .9490(9) .0459(4) .0348(14) Uani d . 1 . . C
C10A .4037(6) .8948(9) -.0206(3) .0342(13) Uani d . 1 . . C
Ni1B -.26198(5) .45771(11) -.07647(3) .02673(16) Uani d . 1 . . Ni
S1B -.29047(12) .7850(2) -.12775(8) .0334(3) Uani d . 1 . . S
S2B -.15216(11) .8312(2) -.16455(7) .0295(3) Uani d . 1 . . S
O1B -.1661(4) 1.0140(7) -.2017(3) .0392(10) Uani d . 1 . . O
O2B -.1408(5) .6718(7) -.2108(3) .0453(11) Uani d . 1 . . O
O3B -.0575(4) .8393(8) -.1057(3) .0458(12) Uani d . 1 . . O
O1WB -.2456(4) .3599(7) -.1726(2) .0365(9) Uani d . 1 . . O
H1B1 -.189(7) .39(2) -.186(6) .09(4) Uiso d . 1 . . H
H1B2 -.260(18) .25(2) -.182(15) .33(16) Uiso d . 1 . . H
O2WB -.0944(4) .5042(8) -.0404(2) .0367(10) Uani d . 1 . . O
H2B1 -.070(6) .601(7) -.058(4) .04(2) Uiso d . 1 . . H
H2B2 -.056(8) .414(9) -.046(6) .09(4) Uiso d . 1 . . H
O3WB -.2288(4) .1758(7) -.0353(2) .0379(10) Uani d . 1 . . O
H3B1 -.234(6) .093(8) -.064(3) .031(19) Uiso d . 1 . . H
H3B2 -.169(5) .175(12) -.009(4) .06(3) Uiso d . 1 . . H
N1B -.4287(5) .4090(8) -.0984(3) .0339(12) Uani d . 1 . . N
N2B -.2982(4) .5177(7) .0181(2) .0297(10) Uani d . 1 . . N
C1B -.4924(6) .3643(11) -.1609(4) .0442(15) Uani d . 1 . . C
H1BA -.4591 .3533 -.1984 .053 Uiso calc R 1 . . H
C2B -.6041(6) .3344(12) -.1711(4) .055(2) Uani d . 1 . . C
H2BA -.6460 .3069 -.2151 .067 Uiso calc R 1 . . H
C3B -.6537(6) .3455(12) -.1157(5) .057(2) Uani d . 1 . . C
H3BA -.7292 .3222 -.1216 .068 Uiso calc R 1 . . H
C4B -.5913(6) .3910(11) -.0521(5) .0459(17) Uani d . 1 . . C
H4BA -.6238 .4004 -.0142 .055 Uiso calc R 1 . . H
C5B -.4351(7) .4834(12) .0845(4) .0485(18) Uani d . 1 . . C
H5BA -.5080 .4572 .0864 .058 Uiso calc R 1 . . H
C6B -.3578(8) .5284(12) .1437(4) .055(2) Uani d . 1 . . C
H6BA -.3781 .5319 .1861 .066 Uiso calc R 1 . . H
C7B -.2523(8) .5675(12) .1400(4) .054(2) Uani d . 1 . . C
H7BA -.1993 .5969 .1798 .065 Uiso calc R 1 . . H
C8B -.2241(6) .5633(10) .0760(3) .0421(15) Uani d . 1 . . C
H8BA -.1520 .5929 .0733 .051 Uiso calc R 1 . . H
C9B -.4775(6) .4233(9) -.0445(4) .0342(14) Uani d . 1 . . C
C10B -.4024(6) .4776(10) .0216(3) .0346(13) Uani d . 1 . . C
O1W .0434(4) .2105(8) -.0696(3) .0439(11) Uani d . 1 . . O
H11 .049(10) .270(14) -.102(4) .10(5) Uiso d . 1 . . H
H12 .013(8) .108(9) -.077(5) .07(3) Uiso d . 1 . . H
O2W -.0456(4) 1.1564(8) .0742(3) .0432(11) Uani d . 1 . . O
H21 -.010(9) 1.257(10) .084(5) .09(4) Uiso d . 1 . . H
H22 -.045(5) 1.103(8) .110(2) .020(10) Uiso d . 1 . . H
O3W -.0557(7) 1.0598(12) -.3138(4) .072(2) Uani d . 1 . . O
H31 -.072(6) 1.034(11) -.277(3) .04(2) Uiso d . 1 . . H
H32 -.002(6) 1.132(13) -.306(5) .08(3) Uiso d . 1 . . H
O4W .0518(7) .5699(12) .3222(4) .069(2) Uani d . 1 . . O
H41 .080(14) .49(3) .300(6) .06(3) Uiso d . 1 . . H
H42 -.002(4) .614(8) .295(3) .05(2) Uiso 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'
S S 0.1246 0.1234 '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_publ_flag
N1A Ni1A O2WA 173.1(2) n
N1A Ni1A O1WA 92.4(2) n
O2WA Ni1A O1WA 93.9(2) n
N1A Ni1A N2A 78.8(2) n
O2WA Ni1A N2A 94.6(2) n
O1WA Ni1A N2A 169.7(2) n
N1A Ni1A O3WA 91.4(2) n
O2WA Ni1A O3WA 85.8(2) n
O1WA Ni1A O3WA 90.32(19) n
N2A Ni1A O3WA 84.5(2) n
N1A Ni1A S1A 90.28(16) n
O2WA Ni1A S1A 92.71(15) n
O1WA Ni1A S1A 87.96(15) n
N2A Ni1A S1A 97.45(15) n
O3WA Ni1A S1A 177.65(14) n
S2A S1A Ni1A 104.12(8) n
O1A S2A O3A 112.0(3) n
O1A S2A O2A 110.4(3) n
O3A S2A O2A 110.4(3) n
O1A S2A S1A 108.3(2) n
O3A S2A S1A 108.0(2) n
O2A S2A S1A 107.7(2) n
Ni1A O1WA H1A1 125(4) n
Ni1A O1WA H1A2 108(6) n
H1A1 O1WA H1A2 113(6) n
Ni1A O2WA H2A1 121(7) n
Ni1A O2WA H2A2 111(7) n
H2A1 O2WA H2A2 111(7) n
Ni1A O3WA H3A1 109(6) n
Ni1A O3WA H3A2 122(7) n
H3A1 O3WA H3A2 111(7) n
C9A N1A C1A 118.4(6) n
C9A N1A Ni1A 115.7(5) n
C1A N1A Ni1A 125.9(5) n
C8A N2A C10A 119.6(6) n
C8A N2A Ni1A 124.9(4) n
C10A N2A Ni1A 114.9(4) n
N1A C1A C2A 122.6(8) n
N1A C1A H1AA 118.7 n
C2A C1A H1AA 118.7 n
C3A C2A C1A 119.0(8) n
C3A C2A H2AA 120.5 n
C1A C2A H2AA 120.5 n
C2A C3A C4A 118.8(7) n
C2A C3A H3AA 120.6 n
C4A C3A H3AA 120.6 n
C9A C4A C3A 119.3(9) n
C9A C4A H4AA 120.4 n
C3A C4A H4AA 120.4 n
C6A C5A C10A 119.5(8) n
C6A C5A H5AA 120.3 n
C10A C5A H5AA 120.3 n
C5A C6A C7A 120.1(7) n
C5A C6A H6AA 120.0 n
C7A C6A H6AA 120.0 n
C6A C7A C8A 117.9(7) n
C6A C7A H7AA 121.1 n
C8A C7A H7AA 121.1 n
N2A C8A C7A 122.4(7) n
N2A C8A H8AA 118.8 n
C7A C8A H8AA 118.8 n
N1A C9A C4A 121.9(8) n
N1A C9A C10A 115.1(6) n
C4A C9A C10A 122.9(7) n
N2A C10A C5A 120.6(7) n
N2A C10A C9A 115.1(6) n
C5A C10A C9A 124.3(7) n
N1B Ni1B O2WB 172.3(2) n
N1B Ni1B N2B 79.3(2) n
O2WB Ni1B N2B 93.3(2) n
N1B Ni1B O1WB 92.8(2) n
O2WB Ni1B O1WB 94.2(2) n
N2B Ni1B O1WB 170.1(2) n
N1B Ni1B O3WB 91.6(2) n
O2WB Ni1B O3WB 85.4(2) n
N2B Ni1B O3WB 84.33(19) n
O1WB Ni1B O3WB 89.93(18) n
N1B Ni1B S1B 91.18(16) n
O2WB Ni1B S1B 92.16(15) n
N2B Ni1B S1B 98.35(15) n
O1WB Ni1B S1B 87.74(14) n
O3WB Ni1B S1B 176.46(14) n
S2B S1B Ni1B 103.76(8) n
O3B S2B O1B 110.7(3) n
O3B S2B O2B 110.9(3) n
O1B S2B O2B 111.2(3) n
O3B S2B S1B 108.1(2) n
O1B S2B S1B 107.7(2) n
O2B S2B S1B 108.0(2) n
Ni1B O1WB H1B1 118(9) n
Ni1B O1WB H1B2 118(10) n
H1B1 O1WB H1B2 109(8) n
Ni1B O2WB H2B1 114(5) n
Ni1B O2WB H2B2 114(8) n
H2B1 O2WB H2B2 106(6) n
Ni1B O3WB H3B1 114(5) n
Ni1B O3WB H3B2 109(7) n
H3B1 O3WB H3B2 112(6) n
C9B N1B C1B 118.3(6) n
C9B N1B Ni1B 115.4(5) n
C1B N1B Ni1B 126.3(5) n
C10B N2B C8B 119.4(6) n
C10B N2B Ni1B 114.3(4) n
C8B N2B Ni1B 125.5(4) n
N1B C1B C2B 122.5(8) n
N1B C1B H1BA 118.8 n
C2B C1B H1BA 118.7 n
C1B C2B C3B 119.2(7) n
C1B C2B H2BA 120.4 n
C3B C2B H2BA 120.4 n
C4B C3B C2B 119.4(7) n
C4B C3B H3BA 120.3 n
C2B C3B H3BA 120.3 n
C3B C4B C9B 119.2(8) n
C3B C4B H4BA 120.4 n
C9B C4B H4BA 120.4 n
C6B C5B C10B 119.0(7) n
C6B C5B H5BA 120.5 n
C10B C5B H5BA 120.5 n
C7B C6B C5B 119.8(6) n
C7B C6B H6BA 120.1 n
C5B C6B H6BA 120.1 n
C6B C7B C8B 119.1(7) n
C6B C7B H7BA 120.4 n
C8B C7B H7BA 120.4 n
N2B C8B C7B 121.7(7) n
N2B C8B H8BA 119.2 n
C7B C8B H8BA 119.2 n
N1B C9B C4B 121.4(7) n
N1B C9B C10B 114.8(6) n
C4B C9B C10B 123.8(7) n
N2B C10B C5B 121.0(7) n
N2B C10B C9B 115.6(6) n
C5B C10B C9B 123.4(7) n
H11 O1W H12 116(7) n
H21 O2W H22 107(6) n
H31 O3W H32 108(6) n
H41 O4W H42 106(7) n
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
Ni1A N1A . 2.052(6) y
Ni1A N2A . 2.071(5) y
Ni1A O1WA . 2.069(4) y
Ni1A O2WA . 2.062(5) y
Ni1A O3WA . 2.110(5) y
Ni1A S1A . 2.4772(18) y
S1A S2A . 2.027(2) y
S2A O1A . 1.453(5) y
S2A O2A . 1.467(5) y
S2A O3A . 1.464(5) y
O1WA H1A1 . .81(4) n
O1WA H1A2 . .80(4) n
O2WA H2A1 . .79(4) n
O2WA H2A2 . .84(4) n
O3WA H3A1 . .80(4) n
O3WA H3A2 . .82(4) n
N1A C9A . 1.340(9) n
N1A C1A . 1.343(9) n
N2A C8A . 1.338(8) n
N2A C10A . 1.340(8) n
C1A C2A . 1.376(11) n
C1A H1AA . .9300 n
C2A C3A . 1.370(14) n
C2A H2AA . .9300 n
C3A C4A . 1.389(14) n
C3A H3AA . .9300 n
C4A C9A . 1.374(10) n
C4A H4AA . .9300 n
C5A C6A . 1.367(13) n
C5A C10A . 1.392(9) n
C5A H5AA . .9300 n
C6A C7A . 1.375(13) n
C6A H6AA . .9300 n
C7A C8A . 1.385(9) n
C7A H7AA . .9300 n
C8A H8AA . .9300 n
C9A C10A . 1.478(10) n
Ni1B N1B . 2.041(6) y
Ni1B N2B . 2.065(5) y
Ni1B O1WB . 2.075(4) y
Ni1B O2WB . 2.064(5) y
Ni1B O3WB . 2.133(5) y
Ni1B S1B . 2.4914(18) y
S1B S2B . 2.030(2) y
S2B O1B . 1.463(5) y
S2B O2B . 1.468(5) y
S2B O3B . 1.459(5) y
O1WB H1B1 . .83(4) n
O1WB H1B2 . .83(7) n
O2WB H2B1 . .84(4) n
O2WB H2B2 . .81(4) n
O3WB H3B1 . .80(4) n
O3WB H3B2 . .81(4) n
N1B C9B . 1.342(9) n
N1B C1B . 1.348(9) n
N2B C10B . 1.336(8) n
N2B C8B . 1.338(8) n
C1B C2B . 1.368(10) n
C1B H1BA . .9300 n
C2B C3B . 1.375(13) n
C2B H2BA . .9300 n
C3B C4B . 1.361(13) n
C3B H3BA . .9300 n
C4B C9B . 1.402(10) n
C4B H4BA . .9300 n
C5B C6B . 1.375(12) n
C5B C10B . 1.394(9) n
C5B H5BA . .9300 n
C6B C7B . 1.352(13) n
C6B H6BA . .9300 n
C7B C8B . 1.388(9) n
C7B H7BA . .9300 n
C8B H8BA . .9300 n
C9B C10B . 1.478(10) n
O1W H11 . .78(4) n
O1W H12 . .81(4) n
O2W H21 . .83(4) n
O2W H22 . .80(4) n
O3W H31 . .82(4) n
O3W H32 . .83(4) n
O4W H41 . .82(4) n
O4W H42 . .81(3) n
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
O1WA H1A1 O1A 1_565 0.81(4) 1.86(4) 2.676(7) 178(4)
O1WA H1A2 O2A 1_555 0.80(7) 1.95(6) 2.735(7) 165(6)
O2WA H2A1 O2W 1_555 0.78(7) 2.02(7) 2.795(8) 167(6)
O2WA H2A2 O3A 1_555 0.83(7) 1.93(7) 2.762(8) 167(5)
O3WA H3A1 O1W 1_565 0.80(5) 1.94(5) 2.750(6) 174(6)
O3WA H3A2 S1A 1_565 0.81(7) 2.49(7) 3.284(5) 163(7)
O1WB H1B1 O2B 1_555 0.82(10) 2.15(13) 2.725(7) 126(9)
O1WB H1B2 O1B 1_545 0.82(15) 2.08(19) 2.715(7) 133(13)
O2WB H2B1 O3B 1_555 0.84(6) 1.93(5) 2.758(8) 163(5)
O2WB H2B2 O1W 1_555 0.81(8) 1.99(9) 2.807(8) 173(7)
O3WB H3B1 S1B 1_545 0.79(5) 2.51(5) 3.279(5) 160(5)
O3WB H3B2 O2W 1_545 0.80(5) 1.98(5) 2.772(6) 164(6)
O1W H11 O4W 2_564 0.78(9) 1.87(8) 2.656(10) 174(8)
O1W H12 O3B 1_545 0.80(7) 2.09(6) 2.894(8) 174(6)
O2W H21 O3A 1_565 0.82(8) 2.08(7) 2.911(8) 172(7)
O2W H22 O3W 2_575 0.79(5) 1.91(5) 2.709(10) 170(5)
O3W H31 O1B 1_555 0.82(6) 2.08(7) 2.873(10) 159(5)
O3W H32 O2A 2_574 0.82(8) 2.11(8) 2.942(10) 176(8)
