#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:59:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236636.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_7236636
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            'C16.3 H11 Na Ni3 O17.3 S2'
_chemical_formula_weight         746.89
_chemical_name_common            'CO loaded 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                104.340(3)
_cell_angle_beta                 91.715(3)
_cell_angle_gamma                110.678(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8418(16)
_cell_length_b                   10.9891(18)
_cell_length_c                   12.587(2)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.43
_cell_volume                     1223.5(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 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0821
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12300
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.919
_diffrn_reflns_theta_min         2.247
_diffrn_source                   'Advanced Ligth Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    3.133
_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    2.027
_exptl_crystal_description       rod
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0534
_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)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3447
_reflns_number_total             5431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta05910h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1223.6(3)
_cod_original_formula_sum        'C16.30 H11 Na Ni3 O17.30 S2'
_cod_database_code               7236636
_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
C1G C 0.306(3) 0.583(3) 0.393(2) 0.060(10) Uiso 0.31(2) 1 d . .
C1 C 0.1801(6) 0.5379(5) -0.0036(4) 0.0194(11) Uani 1 1 d . .
C2 C 0.1977(6) -0.3315(5) 0.0546(5) 0.0205(12) Uani 1 1 d . .
H2 H 0.2268 -0.3015 0.1305 0.025 Uiso 1 1 calc R U
C3 C 0.1716(5) -0.2450(5) -0.0008(4) 0.0187(11) Uani 1 1 d . .
C4 C 0.1318(6) -0.2911(5) -0.1144(5) 0.0227(12) Uani 1 1 d . .
H4 H 0.1132 -0.2347 -0.1522 0.027 Uiso 1 1 calc R U
C5 C 0.1197(6) -0.4188(5) -0.1715(4) 0.0184(11) Uani 1 1 d . .
C6 C 0.1400(5) -0.5063(5) -0.1169(4) 0.0203(12) Uani 1 1 d . .
H6 H 0.1269 -0.5943 -0.1558 0.024 Uiso 1 1 calc R U
C7 C 0.1928(6) 0.4373(5) 0.0554(5) 0.0204(12) Uani 1 1 d . .
C8 C 0.1814(6) -0.1051(5) 0.0577(4) 0.0188(11) Uani 1 1 d . .
C9 C 0.5881(6) 0.5959(5) 0.2702(5) 0.0224(12) Uani 1 1 d . .
C10 C 0.3865(6) 0.3843(6) 0.6173(4) 0.0250(13) Uani 1 1 d . .
H10 H 0.4194 0.4581 0.5882 0.030 Uiso 1 1 calc R U
C11 C 0.3133(6) 0.2568(5) 0.5475(5) 0.0222(12) Uani 1 1 d . .
C12 C 0.2645(6) 0.1469(5) 0.5913(5) 0.0237(13) Uani 1 1 d . .
H12 H 0.2197 0.0597 0.5446 0.028 Uiso 1 1 calc R U
C13 C 0.2828(6) 0.1677(5) -0.2966(4) 0.0233(12) Uani 1 1 d . .
C14 C 0.6419(6) 0.7036(6) 0.2263(5) 0.0247(13) Uani 1 1 d . .
H14 H 0.6281 0.6906 0.1503 0.030 Uiso 1 1 calc R U
C15 C 0.5055(6) 0.4560(5) 0.1980(5) 0.0222(12) Uani 1 1 d . .
C16 C 0.2863(6) 0.2427(6) 0.4266(4) 0.0203(12) Uani 1 1 d . .
O2 O 0.2211(4) 0.4769(4) 0.1592(3) 0.0271(9) Uani 1 1 d . .
O1 O 0.1667(4) 0.3202(4) -0.0049(3) 0.0249(9) Uani 1 1 d . .
O1W O 0.3562(4) 0.1783(4) 0.0330(3) 0.0214(8) Uani 1 1 d D .
O3 O 0.0962(4) -0.0612(3) 0.0125(3) 0.0194(8) Uani 1 1 d . .
O4 O 0.2750(4) -0.0379(4) 0.1383(3) 0.0263(9) Uani 1 1 d . .
O3W O 0.5532(4) 0.1756(4) 0.2201(4) 0.0394(12) Uani 1 1 d D .
O5 O 0.4218(4) 0.3735(3) 0.2470(3) 0.0203(8) Uani 1 1 d . .
O6 O 0.5191(4) 0.4270(4) 0.0996(3) 0.0328(10) Uani 1 1 d . .
O7 O 0.3236(5) 0.1623(4) 0.3593(3) 0.0283(9) Uani 1 1 d . .
O8 O 0.2280(4) 0.3212(4) 0.4058(3) 0.0295(10) Uani 1 1 d . .
O9 O 0.1141(4) 0.0650(4) -0.1637(3) 0.0260(9) Uani 1 1 d . .
O10 O 0.3388(5) 0.0255(4) -0.1776(3) 0.0330(10) Uani 1 1 d . .
O11 O -0.1386(5) 0.0873(4) 0.3272(3) 0.0423(12) Uani 1 1 d . .
O12 O 0.0452(5) 0.4177(5) 0.3328(3) 0.0385(11) Uani 1 1 d . .
O13 O 0.0258(5) 0.3899(4) 0.6447(3) 0.0420(12) Uani 1 1 d . .
O14 O 0.1975(5) -0.3935(5) -0.3620(4) 0.0458(12) Uani 1 1 d . .
O15 O 0.1498(4) 0.1862(3) 0.1741(3) 0.0201(8) Uani 1 1 d . .
H15 H 0.0696 0.1239 0.2014 0.024 Uiso 1 1 calc R U
Na1 Na -0.0195(3) 0.2865(3) 0.4580(2) 0.0444(7) Uani 1 1 d . .
S1 S 0.21413(16) 0.03166(14) -0.23806(11) 0.0243(3) Uani 1 1 d . .
S2 S 0.07209(16) -0.46632(15) -0.31537(12) 0.0254(3) Uani 1 1 d . .
Ni1 Ni 0.13209(7) 0.13732(7) 0.01033(6) 0.01752(17) Uani 1 1 d . .
Ni2 Ni 0.34471(8) 0.16386(7) 0.20066(6) 0.01917(17) Uani 1 1 d . .
Ni3 Ni 0.21535(8) 0.37564(7) 0.26816(6) 0.02091(18) Uani 1 1 d . .
H1WA H 0.384(6) 0.132(4) -0.026(3) 0.031 Uiso 1 1 d D U
H1WB H 0.410(5) 0.2669(14) 0.047(4) 0.031 Uiso 1 1 d D U
H3WA H 0.620(4) 0.249(3) 0.267(4) 0.031 Uiso 1 1 d D U
H3WB H 0.577(5) 0.103(3) 0.214(5) 0.031 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
C6 C1 C2 120.3(5) 1_565 1_565
C6 C1 C7 118.3(5) 1_565 .
C2 C1 C7 121.2(5) 1_565 .
C1 C2 C3 120.0(5) 1_545 .
C1 C2 H2 120.0 1_545 .
C3 C2 H2 120.0 . .
C4 C3 C2 118.8(5) . .
C4 C3 C8 118.4(5) . .
C2 C3 C8 122.7(5) . .
C5 C4 C3 120.7(5) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.8(5) . .
C4 C5 S2 117.1(4) . .
C6 C5 S2 122.0(4) . .
C5 C6 C1 119.3(5) . 1_545
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 1_545 .
O1 C7 O2 126.7(5) . .
O1 C7 C1 115.7(5) . .
O2 C7 C1 117.5(5) . .
O4 C8 O3 125.0(5) . .
O4 C8 C3 119.2(5) . .
O3 C8 C3 115.5(4) . .
C14 C9 C10 119.8(5) . 2_666
C14 C9 C15 121.3(5) . .
C10 C9 C15 118.9(5) 2_666 .
C11 C10 C9 120.8(5) . 2_666
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 2_666 .
C10 C11 C12 119.4(5) . .
C10 C11 C16 118.2(5) . .
C12 C11 C16 122.4(5) . .
C13 C12 C11 119.6(5) 1_556 .
C13 C12 H12 120.2 1_556 .
C11 C12 H12 120.2 . .
C12 C13 C14 120.9(5) 1_554 2_665
C12 C13 S1 120.8(4) 1_554 .
C14 C13 S1 118.4(4) 2_665 .
C9 C14 C13 119.4(5) . 2_665
C9 C14 H14 120.3 . .
C13 C14 H14 120.3 2_665 .
O6 C15 O5 124.7(5) . .
O6 C15 C9 120.1(5) . .
O5 C15 C9 115.2(5) . .
O7 C16 O8 126.8(5) . .
O7 C16 C11 119.7(5) . .
O8 C16 C11 113.5(5) . .
C7 O2 Ni3 130.8(4) . .
C7 O1 Ni1 139.0(4) . .
Ni1 O1W Ni2 90.75(14) . .
Ni1 O1W H1WA 111(4) . .
Ni2 O1W H1WA 132(4) . .
Ni1 O1W H1WB 113(4) . .
Ni2 O1W H1WB 99(3) . .
H1WA O1W H1WB 109(2) . .
C8 O3 Ni1 128.0(3) . 2
C8 O3 Ni1 128.5(3) . .
Ni1 O3 Ni1 98.25(15) 2 .
C8 O4 Ni2 125.1(3) . .
Ni2 O3W H3WA 119(3) . .
Ni2 O3W H3WB 123(3) . .
H3WA O3W H3WB 111(2) . .
C15 O5 Ni3 118.6(3) . .
C15 O5 Ni2 128.5(3) . .
Ni3 O5 Ni2 92.53(14) . .
C16 O7 Ni2 124.6(4) . .
C16 O8 Ni3 129.2(4) . .
C16 O8 Na1 116.5(3) . .
Ni3 O8 Na1 101.22(17) . .
S1 O9 Ni1 132.9(2) . .
S1 O11 Na1 175.0(3) 2 .
S2 O12 Ni3 145.2(3) 2 .
S2 O12 Na1 108.4(2) 2 .
Ni3 O12 Na1 103.80(19) . .
S2 O13 Na1 120.2(3) 1_566 .
S2 O14 Na1 88.5(2) . 2
Ni1 O15 Ni3 123.20(18) . .
Ni1 O15 Ni2 97.11(15) . .
Ni3 O15 Ni2 95.75(15) . .
Ni1 O15 H15 112.6 . .
Ni3 O15 H15 112.6 . .
Ni2 O15 H15 112.6 . .
O11 Na1 O13 144.04(19) . .
O11 Na1 O12 95.48(18) . .
O13 Na1 O12 119.88(19) . .
O11 Na1 O8 96.88(18) . .
O13 Na1 O8 102.90(18) . .
O12 Na1 O8 66.34(15) . .
O11 Na1 O14 87.34(18) . 2
O13 Na1 O14 107.74(18) . 2
O12 Na1 O14 53.39(15) . 2
O8 Na1 O14 119.69(16) . 2
O11 Na1 S2 94.85(14) . 2
O13 Na1 S2 113.70(15) . 2
O12 Na1 S2 26.31(11) . 2
O8 Na1 S2 92.56(12) . 2
O14 Na1 S2 27.44(9) 2 2
O11 Na1 S2 163.05(16) . 1_566
O13 Na1 S2 22.29(11) . 1_566
O12 Na1 S2 97.86(14) . 1_566
O8 Na1 S2 98.02(13) . 1_566
O14 Na1 S2 92.25(13) 2 1_566
S2 Na1 S2 92.51(8) 2 1_566
O11 Na1 Ni3 87.04(13) . .
O13 Na1 Ni3 125.35(15) . .
O12 Na1 Ni3 34.86(11) . .
O8 Na1 Ni3 34.29(9) . .
O14 Na1 Ni3 86.56(11) 2 .
S2 Na1 Ni3 60.72(6) 2 .
S2 Na1 Ni3 109.86(8) 1_566 .
O11 S1 O10 113.8(3) 2 .
O11 S1 O9 111.5(3) 2 .
O10 S1 O9 111.3(2) . .
O11 S1 C13 107.1(3) 2 .
O10 S1 C13 107.0(3) . .
O9 S1 C13 105.7(3) . .
O13 S2 O14 113.8(3) 1_544 .
O13 S2 O12 112.7(3) 1_544 2
O14 S2 O12 108.3(3) . 2
O13 S2 C5 108.5(3) 1_544 .
O14 S2 C5 107.7(3) . .
O12 S2 C5 105.3(3) 2 .
O13 S2 Na1 123.08(19) 1_544 2
O14 S2 Na1 64.0(2) . 2
O12 S2 Na1 45.28(19) 2 2
C5 S2 Na1 126.81(19) . 2
O13 S2 Na1 37.53(18) 1_544 1_544
O14 S2 Na1 88.9(2) . 1_544
O12 S2 Na1 97.20(19) 2 1_544
C5 S2 Na1 145.56(19) . 1_544
Na1 S2 Na1 87.49(8) 2 1_544
O1 Ni1 O15 96.81(15) . .
O1 Ni1 O3 98.43(15) . 2
O15 Ni1 O3 94.85(14) . 2
O1 Ni1 O1W 91.77(15) . .
O15 Ni1 O1W 84.98(15) . .
O3 Ni1 O1W 169.73(14) 2 .
O1 Ni1 O3 175.30(15) . .
O15 Ni1 O3 87.85(14) . .
O3 Ni1 O3 81.75(15) 2 .
O1W Ni1 O3 87.98(14) . .
O1 Ni1 O9 89.21(15) . .
O15 Ni1 O9 173.85(15) . .
O3 Ni1 O9 85.46(14) 2 .
O1W Ni1 O9 93.62(15) . .
O3 Ni1 O9 86.12(15) . .
O4 Ni2 O3W 90.52(17) . .
O4 Ni2 O7 95.99(16) . .
O3W Ni2 O7 91.42(19) . .
O4 Ni2 O15 98.34(15) . .
O3W Ni2 O15 169.15(17) . .
O7 Ni2 O15 93.85(15) . .
O4 Ni2 O5 173.46(15) . .
O3W Ni2 O5 88.70(16) . .
O7 Ni2 O5 90.53(15) . .
O15 Ni2 O5 81.79(14) . .
O4 Ni2 O1W 87.57(15) . .
O3W Ni2 O1W 92.60(18) . .
O7 Ni2 O1W 174.61(15) . .
O15 Ni2 O1W 81.59(14) . .
O5 Ni2 O1W 85.98(14) . .
O4 Ni2 Ni3 138.25(12) . .
O3W Ni2 Ni3 130.91(13) . .
O7 Ni2 Ni3 80.29(11) . .
O15 Ni2 Ni3 41.32(10) . .
O5 Ni2 Ni3 43.64(10) . .
O1W Ni2 Ni3 94.35(10) . .
O2 Ni3 O8 164.97(17) . .
O2 Ni3 O15 102.49(15) . .
O8 Ni3 O15 92.54(16) . .
O2 Ni3 O12 92.64(17) . .
O8 Ni3 O12 82.08(17) . .
O15 Ni3 O12 111.23(17) . .
O2 Ni3 O5 92.76(16) . .
O8 Ni3 O5 88.56(16) . .
O15 Ni3 O5 83.49(14) . .
O12 Ni3 O5 162.77(16) . .
O2 Ni3 C1G 84.6(7) . .
O8 Ni3 C1G 80.4(7) . .
O15 Ni3 C1G 172.1(7) . .
O12 Ni3 C1G 71.5(7) . .
O5 Ni3 C1G 92.7(7) . .
O2 Ni3 Ni2 113.23(12) . .
O8 Ni3 Ni2 77.71(12) . .
O15 Ni3 Ni2 42.93(10) . .
O12 Ni3 Ni2 145.32(14) . .
O5 Ni3 Ni2 43.83(10) . .
C1G Ni3 Ni2 131.0(7) . .
O2 Ni3 Na1 133.58(13) . .
O8 Ni3 Na1 44.49(13) . .
O15 Ni3 Na1 92.60(11) . .
O12 Ni3 Na1 41.35(13) . .
O5 Ni3 Na1 132.80(11) . .
C1G Ni3 Na1 84.9(7) . .
Ni2 Ni3 Na1 107.67(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1G Ni3 2.27(3) .
C1 C6 1.384(7) 1_565
C1 C2 1.387(7) 1_565
C1 C7 1.512(7) .
C2 C1 1.387(7) 1_545
C2 C3 1.394(7) .
C2 H2 0.9300 .
C3 C4 1.386(7) .
C3 C8 1.499(7) .
C4 C5 1.370(7) .
C4 H4 0.9300 .
C5 C6 1.375(7) .
C5 S2 1.755(5) .
C6 C1 1.384(7) 1_545
C6 H6 0.9300 .
C7 O1 1.253(6) .
C7 O2 1.259(6) .
C8 O4 1.231(6) .
C8 O3 1.286(6) .
C9 C14 1.373(7) .
C9 C10 1.380(7) 2_666
C9 C15 1.494(7) .
C10 C11 1.376(7) .
C10 C9 1.380(7) 2_666
C10 H10 0.9300 .
C11 C12 1.389(7) .
C11 C16 1.496(7) .
C12 C13 1.368(7) 1_556
C12 H12 0.9300 .
C13 C12 1.368(7) 1_554
C13 C14 1.390(7) 2_665
C13 S1 1.760(5) .
C14 C13 1.390(7) 2_665
C14 H14 0.9300 .
C15 O6 1.224(6) .
C15 O5 1.288(6) .
C16 O7 1.229(6) .
C16 O8 1.263(6) .
O2 Ni3 1.959(4) .
O1 Ni1 1.976(4) .
O1W Ni1 2.085(4) .
O1W Ni2 2.159(4) .
O1W H1WA 0.899(10) .
O1W H1WB 0.898(10) .
O3 Ni1 2.084(4) 2
O3 Ni1 2.090(3) .
O4 Ni2 2.008(4) .
O3W Ni2 2.013(4) .
O3W H3WA 0.893(10) .
O3W H3WB 0.897(10) .
O5 Ni3 2.065(4) .
O5 Ni2 2.072(4) .
O7 Ni2 2.018(4) .
O8 Ni3 1.982(4) .
O8 Na1 2.465(5) .
O9 S1 1.456(4) .
O9 Ni1 2.116(4) .
O10 S1 1.455(4) .
O11 S1 1.434(4) 2
O11 Na1 2.273(5) .
O12 S2 1.464(4) 2
O12 Ni3 2.030(4) .
O12 Na1 2.347(5) .
O13 S2 1.429(4) 1_566
O13 Na1 2.295(5) .
O14 S2 1.445(4) .
O14 Na1 2.818(6) 2
O15 Ni1 1.983(4) .
O15 Ni3 1.984(3) .
O15 Ni2 2.046(4) .
O15 H15 0.9800 .
Na1 O14 2.818(6) 2
Na1 S2 3.134(3) 2
Na1 S2 3.257(3) 1_566
Na1 Ni3 3.450(3) .
S1 O11 1.434(4) 2
S2 O13 1.429(4) 1_544
S2 O12 1.464(4) 2
S2 Na1 3.134(3) 2
S2 Na1 3.257(3) 1_544
Ni1 O3 2.084(4) 2
Ni2 Ni3 2.9894(11) .
