#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:59:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236638.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_7236638
loop_
_publ_author_name
'Bell, Jon G.'
'Morris, Samuel A.'
'Aidoudi, Farida'
'McCormick, Laura J.'
'Morris, Russell E.'
'Thomas, K. Mark'
_publ_section_title
;
 Physisorption-induced structural change directing carbon monoxide
 chemisorption and nitric oxide coordination on hemilabile porous metal
 organic framework NaNi3(OH)(SIP)2(H2O)5·H2O (SIP =
 5-sulfoisophthalate)
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              23577
_journal_paper_doi               10.1039/C7TA05910H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C16 H11 Na Ni3 O17 S2'
_chemical_formula_weight         738.49
_chemical_name_common
'Partially Dehydrated Nickel 5-sulphoisophthalate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-30 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.131(3)
_cell_angle_beta                 92.127(3)
_cell_angle_gamma                110.798(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8415(13)
_cell_length_b                   11.0066(15)
_cell_length_c                   12.6355(17)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.44
_cell_volume                     1229.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      400(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'Advanced Ligth Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (G.M. Sheldrick)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       rod
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3430
_reflns_number_total             5052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta05910h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7236638
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.1805(5) 0.5380(5) -0.0032(4) 0.0180(10) Uani 1 1 d . .
C2 C 0.1994(5) -0.3318(5) 0.0546(4) 0.0184(10) Uani 1 1 d . .
H2 H 0.2307 -0.3012 0.1301 0.022 Uiso 1 1 calc R U
C3 C 0.1709(5) -0.2461(5) -0.0015(4) 0.0182(10) Uani 1 1 d . .
C4 C 0.1308(5) 0.7089(5) 0.8858(4) 0.0204(11) Uani 1 1 d . .
H4 H 0.1128 0.7658 0.8484 0.025 Uiso 1 1 calc R U
C5 C 0.1169(5) 0.5799(5) 0.8279(4) 0.0191(10) Uani 1 1 d . .
C6 C 0.1392(5) 0.4940(5) -0.1164(4) 0.0177(10) Uani 1 1 d . .
H6 H 0.1266 0.4063 -0.1549 0.021 Uiso 1 1 calc R U
C7 C 0.1940(5) 0.4374(5) 0.0551(4) 0.0215(11) Uani 1 1 d . .
C8 C 0.1813(5) -0.1065(4) 0.0568(4) 0.0182(10) Uani 1 1 d . .
C9 C 0.5886(5) 0.5961(5) 0.2705(4) 0.0214(11) Uani 1 1 d . .
C10 C 0.6126(5) 0.6166(5) 0.3832(4) 0.0237(12) Uani 1 1 d . .
H10 H 0.5788 0.5430 0.4124 0.028 Uiso 1 1 calc R U
C11 C 0.3146(5) 0.2564(5) 0.5474(4) 0.0199(11) Uani 1 1 d . .
C12 C 0.2642(5) 0.1456(5) 0.5906(4) 0.0239(12) Uani 1 1 d . .
H12 H 0.2194 0.0585 0.5440 0.029 Uiso 1 1 calc R U
C13 C 0.7185(5) 0.8331(5) 0.2976(4) 0.0207(11) Uani 1 1 d . .
C14 C 0.6446(5) 0.7045(5) 0.2265(4) 0.0229(11) Uani 1 1 d . .
H14 H 0.6330 0.6917 0.1507 0.027 Uiso 1 1 calc R U
C15 C 0.5067(5) 0.4559(5) 0.1982(4) 0.0201(11) Uani 1 1 d . .
C16 C 0.2882(5) 0.2429(5) 0.4260(4) 0.0202(11) Uani 1 1 d . .
O1 O 0.1684(4) 0.3205(3) -0.0047(3) 0.0227(8) Uani 1 1 d . .
O2 O 0.2238(4) 0.4769(3) 0.1588(3) 0.0245(8) Uani 1 1 d . .
O1W O 0.3592(3) 0.1790(3) 0.0321(3) 0.0207(7) Uani 1 1 d . .
O3 O 0.0964(3) -0.0613(3) 0.0121(3) 0.0180(7) Uani 1 1 d . .
O4 O 0.2760(4) -0.0390(3) 0.1378(3) 0.0253(8) Uani 1 1 d . .
O3W O 0.5554(4) 0.1762(4) 0.2211(4) 0.0384(10) Uani 1 1 d D .
O5 O 0.4232(3) 0.3725(3) 0.2469(3) 0.0205(7) Uani 1 1 d . .
O6 O 0.5215(4) 0.4275(3) 0.1003(3) 0.0313(9) Uani 1 1 d . .
O7 O 0.3250(4) 0.1617(3) 0.3591(3) 0.0279(9) Uani 1 1 d . .
O8 O 0.2300(4) 0.3217(4) 0.4050(3) 0.0275(8) Uani 1 1 d . .
O9 O -0.1123(4) -0.0653(3) 0.1639(3) 0.0253(8) Uani 1 1 d . .
O10 O -0.3371(4) -0.0250(4) 0.1781(3) 0.0316(9) Uani 1 1 d . .
O11 O -0.1354(5) 0.0881(4) 0.3276(3) 0.0408(11) Uani 1 1 d . .
O12 O 0.0541(4) 0.4258(4) 0.3338(3) 0.0348(9) Uani 1 1 d . .
O13 O -0.1920(4) 0.3914(4) 0.3617(3) 0.0418(11) Uani 1 1 d . .
O14 O 0.0264(5) 0.3884(4) 0.6450(3) 0.0408(11) Uani 1 1 d . .
O15 O 0.1508(3) 0.1848(3) 0.1732(3) 0.0178(7) Uani 1 1 d . .
H15 H 0.0705 0.1224 0.2001 0.021 Uiso 1 1 calc R U
Na1 Na -0.0175(3) 0.2896(2) 0.45712(18) 0.0398(6) Uani 1 1 d . .
S1 S -0.21175(15) -0.03114(12) 0.23847(10) 0.0228(3) Uani 1 1 d . .
S2 S 0.06823(14) 0.53171(13) 0.68477(10) 0.0234(3) Uani 1 1 d . .
Ni1 Ni 0.13279(7) 0.13672(6) 0.00976(5) 0.01665(15) Uani 1 1 d . .
Ni2 Ni 0.34666(7) 0.16310(6) 0.20069(5) 0.01840(16) Uani 1 1 d . .
Ni3 Ni 0.21656(7) 0.37336(6) 0.26624(5) 0.01883(16) Uani 1 1 d . .
H3WA H 0.626(3) 0.246(3) 0.269(3) 0.023 Uiso 1 1 d D U
H3WB H 0.581(4) 0.105(3) 0.202(4) 0.023 Uiso 1 1 d D U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0130 0.0070 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0430 0.0300 'Calculated using XDISP in WinGX (Farrugia, 1999)'
S S 0.1430 0.1470 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ni Ni 0.3220 1.3010 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
C2 C1 C6 120.3(4) 1_565 .
C2 C1 C7 121.4(4) 1_565 .
C6 C1 C7 118.2(4) . .
C1 C2 C3 119.5(4) 1_545 .
C1 C2 H2 120.3 1_545 .
C3 C2 H2 120.3 . .
C4 C3 C2 119.5(4) 1_544 .
C4 C3 C8 118.2(4) 1_544 .
C2 C3 C8 122.3(4) . .
C3 C4 C5 120.8(5) 1_566 .
C3 C4 H4 119.6 1_566 .
C5 C4 H4 119.6 . .
C6 C5 C4 119.7(4) 1_556 .
C6 C5 S2 122.5(4) 1_556 .
C4 C5 S2 117.8(4) . .
C5 C6 C1 120.2(4) 1_554 .
C5 C6 H6 119.9 1_554 .
C1 C6 H6 119.9 . .
O1 C7 O2 126.4(5) . .
O1 C7 C1 116.1(4) . .
O2 C7 C1 117.5(4) . .
O4 C8 O3 124.4(4) . .
O4 C8 C3 119.3(4) . .
O3 C8 C3 116.1(4) . .
C10 C9 C14 119.6(4) . .
C10 C9 C15 119.2(4) . .
C14 C9 C15 121.2(4) . .
C11 C10 C9 121.0(4) 2_666 .
C11 C10 H10 119.5 2_666 .
C9 C10 H10 119.5 . .
C10 C11 C12 119.8(5) 2_666 .
C10 C11 C16 117.9(4) 2_666 .
C12 C11 C16 122.3(4) . .
C13 C12 C11 119.1(4) 2_666 .
C13 C12 H12 120.5 2_666 .
C11 C12 H12 120.5 . .
C12 C13 C14 121.4(4) 2_666 .
C12 C13 S1 120.9(4) 2_666 1_665
C14 C13 S1 117.7(4) . 1_665
C9 C14 C13 118.9(4) . .
C9 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
O6 C15 O5 124.9(4) . .
O6 C15 C9 120.0(4) . .
O5 C15 C9 115.1(4) . .
O7 C16 O8 127.1(5) . .
O7 C16 C11 119.5(4) . .
O8 C16 C11 113.3(4) . .
C7 O1 Ni1 139.4(3) . .
C7 O2 Ni3 130.2(3) . .
Ni1 O1W Ni2 89.99(12) . .
C8 O3 Ni1 129.1(3) . .
C8 O3 Ni1 127.6(3) . 2
Ni1 O3 Ni1 98.10(13) . 2
C8 O4 Ni2 125.2(3) . .
Ni2 O3W H3WA 123(3) . .
Ni2 O3W H3WB 123(3) . .
H3WA O3W H3WB 111(2) . .
C15 O5 Ni3 118.2(3) . .
C15 O5 Ni2 128.6(3) . .
Ni3 O5 Ni2 92.60(13) . .
C16 O7 Ni2 124.6(3) . .
C16 O8 Ni3 128.4(3) . .
C16 O8 Na1 117.0(3) . .
Ni3 O8 Na1 101.24(15) . .
S1 O9 Ni1 132.7(2) . 2
S1 O11 Na1 174.1(3) . .
S2 O12 Ni3 145.7(2) 2_566 .
S2 O12 Na1 105.7(2) 2_566 .
Ni3 O12 Na1 103.10(16) . .
S2 O13 Na1 90.3(2) 2_566 .
S2 O14 Na1 118.8(2) . .
Ni3 O15 Ni1 122.89(16) . .
Ni3 O15 Ni2 95.75(13) . .
Ni1 O15 Ni2 97.19(14) . .
Ni3 O15 H15 112.7 . .
Ni1 O15 H15 112.7 . .
Ni2 O15 H15 112.7 . .
O11 Na1 O14 142.16(17) . .
O11 Na1 O12 97.31(15) . .
O14 Na1 O12 120.20(16) . .
O11 Na1 O8 95.73(16) . .
O14 Na1 O8 103.75(16) . .
O12 Na1 O8 65.65(13) . .
O11 Na1 O13 87.90(16) . .
O14 Na1 O13 108.92(16) . .
O12 Na1 O13 54.56(13) . .
O8 Na1 O13 120.03(14) . .
O11 Na1 S2 95.86(13) . 2_566
O14 Na1 S2 114.98(13) . 2_566
O12 Na1 S2 27.03(9) . 2_566
O8 Na1 S2 92.67(11) . 2_566
O13 Na1 S2 27.82(8) . 2_566
O11 Na1 S2 161.62(14) . .
O14 Na1 S2 22.68(10) . .
O12 Na1 S2 98.01(12) . .
O8 Na1 S2 99.81(11) . .
O13 Na1 S2 92.74(11) . .
S2 Na1 S2 93.18(7) 2_566 .
O11 Na1 Ni3 86.21(12) . .
O14 Na1 Ni3 127.10(14) . .
O12 Na1 Ni3 34.93(9) . .
O8 Na1 Ni3 34.24(8) . .
O13 Na1 Ni3 86.91(10) . .
S2 Na1 Ni3 61.04(5) 2_566 .
S2 Na1 Ni3 112.17(7) . .
O11 S1 O10 113.7(2) . .
O11 S1 O9 111.9(2) . .
O10 S1 O9 111.2(2) . .
O11 S1 C13 106.9(2) . 1_445
O10 S1 C13 106.6(2) . 1_445
O9 S1 C13 106.0(2) . 1_445
O14 S2 O13 114.0(3) . 2_566
O14 S2 O12 112.1(3) . 2_566
O13 S2 O12 108.4(2) 2_566 2_566
O14 S2 C5 108.6(2) . .
O13 S2 C5 107.6(2) 2_566 .
O12 S2 C5 105.7(2) 2_566 .
O14 S2 Na1 123.73(17) . 2_566
O13 S2 Na1 61.86(18) 2_566 2_566
O12 S2 Na1 47.29(16) 2_566 2_566
C5 S2 Na1 126.60(17) . 2_566
O14 S2 Na1 38.48(16) . .
O13 S2 Na1 88.37(17) 2_566 .
O12 S2 Na1 96.18(16) 2_566 .
C5 S2 Na1 146.55(18) . .
Na1 S2 Na1 86.82(7) 2_566 .
O1 Ni1 O15 96.69(13) . .
O1 Ni1 O3 175.61(13) . .
O15 Ni1 O3 87.64(12) . .
O1 Ni1 O3 98.43(13) . 2
O15 Ni1 O3 94.21(13) . 2
O3 Ni1 O3 81.90(13) . 2
O1 Ni1 O1W 91.30(14) . .
O15 Ni1 O1W 85.43(13) . .
O3 Ni1 O1W 88.34(13) . .
O3 Ni1 O1W 170.24(12) 2 .
O1 Ni1 O9 89.19(13) . 2
O15 Ni1 O9 174.07(13) . 2
O3 Ni1 O9 86.46(13) . 2
O3 Ni1 O9 85.59(13) 2 2
O1W Ni1 O9 93.75(13) . 2
O3W Ni2 O4 90.85(15) . .
O3W Ni2 O7 91.70(17) . .
O4 Ni2 O7 96.34(14) . .
O3W Ni2 O15 169.00(15) . .
O4 Ni2 O15 98.16(13) . .
O7 Ni2 O15 93.56(14) . .
O3W Ni2 O5 88.74(14) . .
O4 Ni2 O5 173.33(14) . .
O7 Ni2 O5 90.33(14) . .
O15 Ni2 O5 81.57(12) . .
O3W Ni2 O1W 92.38(16) . .
O4 Ni2 O1W 87.63(13) . .
O7 Ni2 O1W 174.27(13) . .
O15 Ni2 O1W 81.76(12) . .
O5 Ni2 O1W 85.74(12) . .
O3W Ni2 Ni3 130.90(11) . .
O4 Ni2 Ni3 137.97(10) . .
O7 Ni2 Ni3 80.12(10) . .
O15 Ni2 Ni3 41.15(8) . .
O5 Ni2 Ni3 43.53(9) . .
O1W Ni2 Ni3 94.16(9) . .
O2 Ni3 O15 103.29(14) . .
O2 Ni3 O8 163.40(15) . .
O15 Ni3 O8 93.30(14) . .
O2 Ni3 O12 91.61(15) . .
O15 Ni3 O12 114.46(15) . .
O8 Ni3 O12 81.75(15) . .
O2 Ni3 O5 92.68(14) . .
O15 Ni3 O5 83.74(13) . .
O8 Ni3 O5 88.65(14) . .
O12 Ni3 O5 159.75(14) . .
O2 Ni3 Ni2 113.64(11) . .
O15 Ni3 Ni2 43.10(9) . .
O8 Ni3 Ni2 78.35(10) . .
O12 Ni3 Ni2 148.07(12) . .
O5 Ni3 Ni2 43.87(9) . .
O2 Ni3 Na1 133.02(11) . .
O15 Ni3 Na1 93.57(10) . .
O8 Ni3 Na1 44.53(11) . .
O12 Ni3 Na1 41.97(11) . .
O5 Ni3 Na1 133.00(10) . .
Ni2 Ni3 Na1 108.61(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.383(6) 1_565
C1 C6 1.388(6) .
C1 C7 1.511(6) .
C2 C1 1.383(6) 1_545
C2 C3 1.404(6) .
C2 H2 0.9300 .
C3 C4 1.379(7) 1_544
C3 C8 1.498(6) .
C4 C3 1.379(7) 1_566
C4 C5 1.385(6) .
C4 H4 0.9300 .
C5 C6 1.377(6) 1_556
C5 S2 1.751(5) .
C6 C5 1.377(6) 1_554
C6 H6 0.9300 .
C7 O1 1.253(6) .
C7 O2 1.263(6) .
C8 O4 1.239(5) .
C8 O3 1.289(5) .
C9 C10 1.383(7) .
C9 C14 1.385(7) .
C9 C15 1.496(6) .
C10 C11 1.372(7) 2_666
C10 H10 0.9300 .
C11 C10 1.372(7) 2_666
C11 C12 1.395(6) .
C11 C16 1.508(6) .
C12 C13 1.369(7) 2_666
C12 H12 0.9300 .
C13 C12 1.369(7) 2_666
C13 C14 1.392(6) .
C13 S1 1.765(5) 1_665
C14 H14 0.9300 .
C15 O6 1.227(6) .
C15 O5 1.294(5) .
C16 O7 1.236(6) .
C16 O8 1.267(6) .
O1 Ni1 1.983(3) .
O2 Ni3 1.962(3) .
O1W Ni1 2.100(3) .
O1W Ni2 2.184(3) .
O3 Ni1 2.088(3) .
O3 Ni1 2.090(3) 2
O4 Ni2 2.015(3) .
O3W Ni2 2.010(4) .
O3W H3WA 0.894(10) .
O3W H3WB 0.889(10) .
O5 Ni3 2.060(3) .
O5 Ni2 2.073(3) .
O7 Ni2 2.024(3) .
O8 Ni3 1.984(3) .
O8 Na1 2.473(4) .
O9 S1 1.464(4) .
O9 Ni1 2.118(3) 2
O10 S1 1.457(4) .
O11 S1 1.439(4) .
O11 Na1 2.281(4) .
O12 S2 1.469(4) 2_566
O12 Ni3 2.033(4) .
O12 Na1 2.375(4) .
O13 S2 1.452(4) 2_566
O13 Na1 2.744(5) .
O14 S2 1.431(4) .
O14 Na1 2.309(4) .
O15 Ni3 1.976(3) .
O15 Ni1 1.988(3) .
O15 Ni2 2.052(3) .
O15 H15 0.9800 .
Na1 S2 3.112(3) 2_566
Na1 S2 3.251(2) .
Na1 Ni3 3.459(2) .
S1 C13 1.765(5) 1_445
S2 O13 1.452(4) 2_566
S2 O12 1.469(4) 2_566
S2 Na1 3.112(3) 2_566
Ni1 O3 2.090(3) 2
Ni1 O9 2.118(3) 2
Ni2 Ni3 2.9880(9) .
