#------------------------------------------------------------------------------
#$Date: 2021-10-05 13:49:29 +0300 (Tue, 05 Oct 2021) $
#$Revision: 269591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564836.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_1564836
loop_
_publ_author_name
'Somov, N.V.'
'Chausov, F.F.'
'Lomova, N.V.'
'Vorobyov, V.L.'
'Kazantseva, I.S.'
'Sapozhnikov, G.V.'
'Zakirova, R.M.'
_publ_section_title
;
 The Crystal-Chemical Features of Phases and the Nature of the
 Coordination Bond in the System [CuxNi(1 x){N(CH2PO3)3}]Na4 nH2O (x = 01)
;
_journal_issue                   5
_journal_name_full
;
 CRYSTALLOGRAPHY REPORTS
;
_journal_page_first              726
_journal_page_last               739
_journal_paper_doi               10.1134/S1063774520050211
_journal_volume                  65
_journal_year                    2020
_chemical_formula_sum            'C3 H30 Cu0.55 N Na4 Ni0.45 O21 P3'
_chemical_formula_weight         662.5
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2018-09-12T10:18:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.464(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0625(3)
_cell_length_b                   18.7047(4)
_cell_length_c                   21.1297(6)
_cell_measurement_reflns_used    11575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.408
_cell_measurement_theta_min      3.688
_cell_volume                     4616.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0585684
_diffrn_orient_matrix_UB_12      -0.0100215
_diffrn_orient_matrix_UB_13      -0.0092433
_diffrn_orient_matrix_UB_21      0.004164
_diffrn_orient_matrix_UB_22      -0.0131675
_diffrn_orient_matrix_UB_23      0.0319798
_diffrn_orient_matrix_UB_31      -0.0155874
_diffrn_orient_matrix_UB_32      0.0341138
_diffrn_orient_matrix_UB_33      0.00963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49083
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.036
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       prism
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+7.2994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.091
_reflns_Friedel_coverage         0
_reflns_number_gt                6364
_reflns_number_total             8106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tmpg7ohjq_6
_cod_data_source_block           ni11_16cu5_16atmp
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44918(17) 0.20704(11) -0.05598(10) 0.0168(4) Uani 1 1 d . . . . .
C2 C 1.04818(18) 0.21483(11) 0.14934(10) 0.0169(4) Uani 1 1 d . . . . .
C3 C 0.99933(18) 0.34061(11) 0.15457(10) 0.0165(4) Uani 1 1 d . . . . .
N1 N 0.99473(14) 0.27782(8) 0.11060(8) 0.0135(3) Uani 1 1 d . . . . .
O1 O 1.06969(14) 0.11265(8) 0.06087(8) 0.0251(3) Uani 1 1 d . . . . .
O2 O 1.00798(15) 0.07530(8) 0.16092(8) 0.0261(3) Uani 1 1 d . . . . .
O3 O 0.87370(13) 0.14709(8) 0.07166(8) 0.0214(3) Uani 1 1 d . . . . .
O4 O 0.79862(16) 0.23335(10) 0.16764(9) 0.0280(4) Uani 1 1 d . . . . .
O5 O 0.66044(12) 0.22594(8) 0.01949(7) 0.0191(3) Uani 1 1 d . . . . .
O6 O 0.49857(13) 0.27360(8) 0.06348(7) 0.0218(3) Uani 1 1 d . . . . .
O7 O 0.53255(13) 0.14042(8) 0.06060(7) 0.0205(3) Uani 1 1 d . . . . .
O8 O 0.78561(12) 0.36028(8) 0.08742(7) 0.0195(3) Uani 1 1 d . . . . .
O9 O 0.87172(13) 0.45010(8) 0.17762(8) 0.0224(3) Uani 1 1 d D . . . .
O10 O 0.92879(13) 0.45217(8) 0.07075(8) 0.0216(3) Uani 1 1 d . . . . .
O11 O 0.86595(19) 0.72720(12) 0.14780(10) 0.0382(5) Uani 1 1 d . . . . .
O12 O 1.10731(17) 0.79557(11) 0.19348(9) 0.0370(4) Uani 1 1 d D . . . .
O13 O 1.08582(18) 0.61030(12) 0.19664(10) 0.0362(4) Uani 1 1 d . . . . .
O14 O 0.65397(17) 0.49688(10) 0.00747(10) 0.0313(4) Uani 1 1 d . . . . .
O15 O 0.48681(19) 0.44075(10) 0.10867(10) 0.0414(5) Uani 1 1 d D . . . .
O16 O 0.23891(16) 0.16644(10) 0.00330(11) 0.0381(4) Uani 1 1 d D . . . .
O17 O 0.29326(17) 0.08398(11) 0.13724(11) 0.0363(4) Uani 1 1 d . . . . .
O18 O 0.65352(16) -0.02324(10) 0.07116(10) 0.0310(4) Uani 1 1 d . . . . .
O19 O 0.3076(2) 0.37362(13) 0.15000(12) 0.0477(5) Uani 1 1 d . . . . .
O20 O 1.16821(18) 0.08917(14) 0.27809(11) 0.0426(5) Uani 1 1 d . . . . .
O21 O 0.7059(3) 0.43196(14) 0.23714(15) 0.0679(8) Uani 1 1 d D . . . .
Na1 Na 1 0.52264(7) 0.25 0.0303(3) Uani 1 2 d S T P . .
Na2 Na 0.59076(8) 0.38156(5) 0.04176(4) 0.02367(19) Uani 1 1 d . . . . .
Na3 Na 0.70052(8) 0.08631(5) 0.02972(5) 0.02379(19) Uani 1 1 d . . . . .
Na4 Na 0.36681(8) 0.06838(5) 0.03824(5) 0.0262(2) Uani 1 1 d . . . . .
Na5 Na 1 0.71626(9) 0.25 0.0372(3) Uani 1 2 d S T P . .
P1 P 0.53915(4) 0.21199(3) 0.02861(2) 0.01387(10) Uani 1 1 d . . . . .
P2 P 0.99759(4) 0.13121(3) 0.10769(3) 0.01569(10) Uani 1 1 d . . . . .
P3 P 0.88935(4) 0.40642(3) 0.11989(3) 0.01512(10) Uani 1 1 d . . . . .
Ni1 Ni 0.82048(2) 0.25318(2) 0.07362(2) 0.01450(6) Uani 0.453 1 d . . P . .
Cu1 Cu 0.82048(2) 0.25318(2) 0.07362(2) 0.01450(6) Uani 0.547 1 d . . P . .
H1 H 0.422(2) 0.1587(15) -0.0612(14) 0.031(7) Uiso 1 1 d . . . . .
H2 H 0.387(2) 0.2361(14) -0.0605(14) 0.028(7) Uiso 1 1 d . . . . .
H3 H 1.129(2) 0.2185(14) 0.1574(13) 0.025(7) Uiso 1 1 d . . . . .
H4 H 1.022(2) 0.2148(14) 0.1896(13) 0.022(6) Uiso 1 1 d . . . . .
H5 H 1.070(2) 0.3601(14) 0.1666(13) 0.027(7) Uiso 1 1 d . . . . .
H6 H 0.981(2) 0.3242(13) 0.1926(12) 0.016(6) Uiso 1 1 d . . . . .
H7 H 0.745(4) 0.253(2) 0.181(2) 0.068(3) Uiso 1 1 d . U . . .
H8 H 0.801(3) 0.194(2) 0.182(2) 0.068(3) Uiso 1 1 d . U . . .
H9 H 0.594(4) -0.028(2) 0.078(2) 0.068(3) Uiso 1 1 d . U . . .
H10 H 0.700(3) -0.053(2) 0.0982(19) 0.068(3) Uiso 1 1 d . U . . .
H11 H 1.133(4) 0.074(2) 0.301(2) 0.068(3) Uiso 1 1 d . U . . .
H12 H 1.126(4) 0.088(2) 0.244(2) 0.068(3) Uiso 1 1 d . U . . .
H13 H 0.4970(17) 0.4794(8) 0.1324(10) 0.068(3) Uiso 1 1 d D U . . .
H14 H 0.443(3) 0.4141(14) 0.1253(16) 0.068(3) Uiso 1 1 d D U . . .
H15 H 1.065(3) 0.616(2) 0.159(2) 0.068(3) Uiso 1 1 d . U . . .
H16 H 1.150(4) 0.603(2) 0.208(2) 0.068(3) Uiso 1 1 d . U . . .
H18 H 1.071(3) 0.8004(16) 0.1521(7) 0.068(3) Uiso 1 1 d D U . . .
H19 H 1.133(3) 0.8388(9) 0.2046(14) 0.068(3) Uiso 1 1 d D U . . .
H20 H 0.838(4) 0.689(2) 0.146(2) 0.068(3) Uiso 1 1 d . U . . .
H21 H 0.886(3) 0.735(2) 0.117(2) 0.068(3) Uiso 1 1 d D U . . .
H22 H 0.629(4) 0.511(2) -0.025(2) 0.068(3) Uiso 1 1 d . U . . .
H23 H 0.635(4) 0.521(2) 0.030(2) 0.068(3) Uiso 1 1 d . U . . .
H24 H 0.233(4) 0.088(2) 0.125(2) 0.068(3) Uiso 1 1 d . U . . .
H25 H 0.312(3) 0.044(2) 0.149(2) 0.068(3) Uiso 1 1 d . U . . .
H26 H 0.311(3) 0.387(2) 0.191(2) 0.068(3) Uiso 1 1 d . U . . .
H27 H 0.319(4) 0.335(2) 0.150(2) 0.068(3) Uiso 1 1 d . U . . .
H30 H 0.181(2) 0.1569(19) 0.0200(16) 0.068(3) Uiso 1 1 d D U . . .
H29 H 0.773(2) 0.440484 0.2132(15) 0.068(3) Uiso 1 1 d D U . . .
H28 H 0.6567(17) 0.4513(18) 0.2041(11) 0.068(3) Uiso 1 1 d D U . . .
H31 H 0.210(3) 0.1956(16) -0.0285(13) 0.068(3) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 -27 0.0342
2 0 28 0.0588
-14 13 14 0.013
14 -12 -14 0.0622
13 15 -13 0.0434
-13 -17 12 0.021
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
_geom_angle_publ_flag
N1 C1 P1 117.72(13) 7_655 . ?
N1 C2 P2 111.55(13) . . ?
N1 C3 P3 111.80(13) . . ?
C2 N1 C3 109.75(15) . . ?
C2 N1 C1 110.82(16) . 7_655 ?
C3 N1 C1 112.12(15) . 7_655 ?
C2 N1 Ni1 106.66(12) . . ?
C3 N1 Ni1 106.41(12) . . ?
C1 N1 Ni1 110.84(12) 7_655 . ?
P2 O1 Na2 96.29(8) . 7_655 ?
P2 O3 Ni1 116.23(8) . . ?
P2 O3 Na3 139.57(9) . . ?
Ni1 O3 Na3 102.62(6) . . ?
P2 O3 Na2 93.07(7) . 7_655 ?
Ni1 O3 Na2 109.70(7) . 7_655 ?
Na3 O3 Na2 83.57(6) . 7_655 ?
P1 O5 Ni1 139.69(9) . . ?
P1 O5 Ni1 118.89(8) . 7_655 ?
Ni1 O5 Ni1 99.82(6) . 7_655 ?
P1 O5 Na3 89.00(7) . . ?
Ni1 O5 Na3 94.14(6) . . ?
Ni1 O5 Na3 101.61(6) 7_655 . ?
P1 O6 Na2 108.99(8) . . ?
P1 O7 Na4 123.59(9) . . ?
P1 O7 Na3 96.06(7) . . ?
Na4 O7 Na3 114.79(7) . . ?
P3 O8 Ni1 115.67(8) . . ?
P3 O8 Na2 135.36(9) . . ?
Ni1 O8 Na2 108.85(6) . . ?
P3 O8 Na3 88.37(7) . 7_655 ?
Ni1 O8 Na3 99.55(6) . 7_655 ?
Na2 O8 Na3 81.13(5) . 7_655 ?
P3 O9 Na1 129.50(9) . . ?
P3 O10 Na4 126.45(9) . 3 ?
P3 O10 Na3 100.99(8) . 7_655 ?
Na4 O10 Na3 85.98(6) 3 7_655 ?
Na1 O13 Na5 92.99(7) . . ?
Na2 O14 Na3 81.19(6) . 7_655 ?
Na2 O14 Na4 132.80(8) . 3 ?
Na3 O14 Na4 73.16(6) 7_655 3 ?
Na3 O18 Na4 85.67(7) . 5_655 ?
O9 Na1 O9 108.50(9) . 2_755 ?
O9 Na1 O13 112.92(6) . . ?
O9 Na1 O13 114.79(6) 2_755 . ?
O9 Na1 O13 114.79(6) . 2_755 ?
O9 Na1 O13 112.91(6) 2_755 2_755 ?
O13 Na1 O13 92.42(11) . 2_755 ?
O9 Na1 Na5 125.75(5) . . ?
O9 Na1 Na5 125.75(5) 2_755 . ?
O13 Na1 Na5 46.21(6) . . ?
O13 Na1 Na5 46.21(6) 2_755 . ?
O8 Na2 O15 117.21(8) . . ?
O8 Na2 O6 104.07(6) . . ?
O15 Na2 O6 86.56(7) . . ?
O8 Na2 O14 85.25(6) . . ?
O15 Na2 O14 90.86(7) . . ?
O6 Na2 O14 170.48(7) . . ?
O8 Na2 O1 146.85(7) . 7_655 ?
O15 Na2 O1 94.91(7) . 7_655 ?
O6 Na2 O1 84.72(6) . 7_655 ?
O14 Na2 O1 86.38(7) . 7_655 ?
O8 Na2 O3 87.99(6) . 7_655 ?
O15 Na2 O3 151.25(8) . 7_655 ?
O6 Na2 O3 101.18(6) . 7_655 ?
O14 Na2 O3 76.93(6) . 7_655 ?
O1 Na2 O3 58.87(5) 7_655 7_655 ?
O8 Na2 P2 117.65(5) . 7_655 ?
O15 Na2 P2 123.07(7) . 7_655 ?
O6 Na2 P2 94.16(5) . 7_655 ?
O14 Na2 P2 79.57(5) . 7_655 ?
O1 Na2 P2 29.21(4) 7_655 7_655 ?
O3 Na2 P2 29.69(4) 7_655 7_655 ?
O8 Na2 P1 91.18(5) . . ?
O15 Na2 P1 112.85(6) . . ?
O6 Na2 P1 26.29(4) . . ?
O14 Na2 P1 154.68(6) . . ?
O1 Na2 P1 83.00(4) 7_655 . ?
O3 Na2 P1 77.91(4) 7_655 . ?
P2 Na2 P1 79.97(2) 7_655 . ?
O8 Na2 Na3 54.34(4) . 7_655 ?
O15 Na2 Na3 139.61(6) . 7_655 ?
O6 Na2 Na3 133.06(5) . 7_655 ?
O14 Na2 Na3 51.42(5) . 7_655 ?
O1 Na2 Na3 96.20(5) 7_655 7_655 ?
O3 Na2 Na3 45.04(4) 7_655 7_655 ?
P2 Na2 Na3 69.68(3) 7_655 7_655 ?
P1 Na2 Na3 106.99(3) . 7_655 ?
O8 Na2 Ni1 33.18(4) . . ?
O15 Na2 Ni1 133.88(6) . . ?
O6 Na2 Ni1 77.01(4) . . ?
O14 Na2 Ni1 111.08(5) . . ?
O1 Na2 Ni1 125.36(5) 7_655 . ?
O3 Na2 Ni1 74.80(4) 7_655 . ?
P2 Na2 Ni1 101.13(3) 7_655 . ?
P1 Na2 Ni1 58.947(18) . . ?
Na3 Na2 Ni1 64.36(2) 7_655 . ?
O3 Na3 O18 123.74(7) . . ?
O3 Na3 O10 142.77(7) . 7_655 ?
O18 Na3 O10 84.52(7) . 7_655 ?
O3 Na3 O7 114.15(6) . . ?
O18 Na3 O7 88.22(6) . . ?
O10 Na3 O7 87.84(6) 7_655 . ?
O3 Na3 O14 78.49(6) . 7_655 ?
O18 Na3 O14 80.53(7) . 7_655 ?
O10 Na3 O14 83.84(6) 7_655 7_655 ?
O7 Na3 O14 166.57(7) . 7_655 ?
O3 Na3 O5 71.42(5) . . ?
O18 Na3 O5 146.22(7) . . ?
O10 Na3 O5 99.06(6) 7_655 . ?
O7 Na3 O5 58.58(5) . . ?
O14 Na3 O5 133.21(6) 7_655 . ?
O3 Na3 O8 85.08(6) . 7_655 ?
O18 Na3 O8 137.38(7) . 7_655 ?
O10 Na3 O8 58.67(5) 7_655 7_655 ?
O7 Na3 O8 109.19(6) . 7_655 ?
O14 Na3 O8 75.26(6) 7_655 7_655 ?
O5 Na3 O8 67.35(5) . 7_655 ?
O3 Na3 P1 97.80(5) . . ?
O18 Na3 P1 117.50(6) . . ?
O10 Na3 P1 87.25(5) 7_655 . ?
O7 Na3 P1 29.53(4) . . ?
O14 Na3 P1 159.04(6) 7_655 . ?
O5 Na3 P1 30.44(3) . . ?
O8 Na3 P1 83.90(4) 7_655 . ?
O3 Na3 P3 114.71(5) . 7_655 ?
O18 Na3 P3 111.40(6) . 7_655 ?
O10 Na3 P3 28.81(4) 7_655 7_655 ?
O7 Na3 P3 98.63(5) . 7_655 ?
O14 Na3 P3 78.93(5) 7_655 7_655 ?
O5 Na3 P3 82.11(4) . 7_655 ?
O8 Na3 P3 29.88(3) 7_655 7_655 ?
P1 Na3 P3 84.13(3) . 7_655 ?
O3 Na3 Na4 134.42(5) . 5_655 ?
O18 Na3 Na4 47.98(5) . 5_655 ?
O10 Na3 Na4 46.18(4) 7_655 5_655 ?
O7 Na3 Na4 110.37(5) . 5_655 ?
O14 Na3 Na4 56.45(5) 7_655 5_655 ?
O5 Na3 Na4 145.23(5) . 5_655 ?
O8 Na3 Na4 89.45(4) 7_655 5_655 ?
P1 Na3 Na4 126.58(3) . 5_655 ?
P3 Na3 Na4 66.39(3) 7_655 5_655 ?
O3 Na3 Na2 51.39(5) . 7_655 ?
O18 Na3 Na2 127.70(6) . 7_655 ?
O10 Na3 Na2 92.94(5) 7_655 7_655 ?
O7 Na3 Na2 144.00(5) . 7_655 ?
O14 Na3 Na2 47.39(5) 7_655 7_655 ?
O5 Na3 Na2 85.86(4) . 7_655 ?
O8 Na3 Na2 44.53(4) 7_655 7_655 ?
P1 Na3 Na2 114.52(3) . 7_655 ?
P3 Na3 Na2 68.60(3) 7_655 7_655 ?
Na4 Na3 Na2 95.46(3) 5_655 7_655 ?
O3 Na3 Ni1 36.01(4) . . ?
O18 Na3 Ni1 143.86(6) . . ?
O10 Na3 Ni1 129.77(5) 7_655 . ?
O7 Na3 Ni1 82.92(4) . . ?
O14 Na3 Ni1 110.50(5) 7_655 . ?
O5 Na3 Ni1 36.08(3) . . ?
O8 Na3 Ni1 78.22(4) 7_655 . ?
P1 Na3 Ni1 62.028(19) . . ?
P3 Na3 Ni1 104.56(3) 7_655 . ?
Na4 Na3 Ni1 164.45(4) 5_655 . ?
Na2 Na3 Ni1 69.10(2) 7_655 . ?
O10 Na4 O7 106.17(6) 3_445 . ?
O10 Na4 O16 159.25(7) 3_445 . ?
O7 Na4 O16 94.17(7) . . ?
O10 Na4 O18 84.56(6) 3_445 5_655 ?
O7 Na4 O18 105.65(7) . 5_655 ?
O16 Na4 O18 93.97(8) . 5_655 ?
O10 Na4 O17 90.98(7) 3_445 . ?
O7 Na4 O17 103.13(7) . . ?
O16 Na4 O17 80.29(7) . . ?
O18 Na4 O17 150.99(8) 5_655 . ?
O10 Na4 O14 80.41(6) 3_445 3_445 ?
O7 Na4 O14 173.38(7) . 3_445 ?
O16 Na4 O14 79.21(7) . 3_445 ?
O18 Na4 O14 75.22(7) 5_655 3_445 ?
O17 Na4 O14 75.77(7) . 3_445 ?
O10 Na4 Na3 47.84(5) 3_445 5_655 ?
O7 Na4 Na3 134.80(5) . 5_655 ?
O16 Na4 Na3 118.48(6) . 5_655 ?
O18 Na4 Na3 46.36(5) 5_655 5_655 ?
O17 Na4 Na3 112.03(6) . 5_655 ?
O14 Na4 Na3 50.39(4) 3_445 5_655 ?
O10 Na4 P1 126.09(5) 3_445 . ?
O7 Na4 P1 21.50(4) . . ?
O16 Na4 P1 74.64(5) . . ?
O18 Na4 P1 97.76(5) 5_655 . ?
O17 Na4 P1 107.86(5) . . ?
O14 Na4 P1 152.40(5) 3_445 . ?
Na3 Na4 P1 139.50(4) 5_655 . ?
O10 Na4 Na3 81.00(5) 3_445 . ?
O7 Na4 Na3 33.62(4) . . ?
O16 Na4 Na3 119.33(6) . . ?
O18 Na4 Na3 81.50(5) 5_655 . ?
O17 Na4 Na3 126.15(6) . . ?
O14 Na4 Na3 151.37(5) 3_445 . ?
Na3 Na4 Na3 101.20(3) 5_655 . ?
P1 Na4 Na3 46.827(19) . . ?
O11 Na5 O11 170.06(13) . 2_755 ?
O11 Na5 O12 80.06(7) . . ?
O11 Na5 O12 93.92(7) 2_755 . ?
O11 Na5 O12 93.92(7) . 2_755 ?
O11 Na5 O12 80.05(7) 2_755 2_755 ?
O12 Na5 O12 105.99(11) . 2_755 ?
O11 Na5 O13 85.75(7) . . ?
O11 Na5 O13 101.85(8) 2_755 . ?
O12 Na5 O13 86.27(7) . . ?
O12 Na5 O13 167.51(8) 2_755 . ?
O11 Na5 O13 101.85(8) . 2_755 ?
O11 Na5 O13 85.75(7) 2_755 2_755 ?
O12 Na5 O13 167.51(8) . 2_755 ?
O12 Na5 O13 86.27(7) 2_755 2_755 ?
O13 Na5 O13 81.59(10) . 2_755 ?
O11 Na5 Na1 94.97(7) . . ?
O11 Na5 Na1 94.97(7) 2_755 . ?
O12 Na5 Na1 127.01(6) . . ?
O12 Na5 Na1 127.01(6) 2_755 . ?
O13 Na5 Na1 40.79(5) . . ?
O13 Na5 Na1 40.80(5) 2_755 . ?
O7 P1 O6 113.41(9) . . ?
O7 P1 O5 111.27(9) . . ?
O6 P1 O5 111.32(9) . . ?
O7 P1 C1 107.74(9) . . ?
O6 P1 C1 109.02(9) . . ?
O5 P1 C1 103.51(8) . . ?
O7 P1 Na3 54.42(6) . . ?
O6 P1 Na3 150.11(7) . . ?
O5 P1 Na3 60.55(6) . . ?
C1 P1 Na3 100.86(7) . . ?
O7 P1 Na2 149.54(7) . . ?
O6 P1 Na2 44.72(6) . . ?
O5 P1 Na2 71.14(6) . . ?
C1 P1 Na2 100.75(7) . . ?
Na3 P1 Na2 130.35(3) . . ?
O7 P1 Na4 34.91(6) . . ?
O6 P1 Na4 107.02(6) . . ?
O5 P1 Na4 138.22(6) . . ?
C1 P1 Na4 78.47(7) . . ?
Na3 P1 Na4 77.94(3) . . ?
Na2 P1 Na4 150.39(3) . . ?
O1 P2 O2 111.86(9) . . ?
O1 P2 O3 111.69(9) . . ?
O2 P2 O3 113.13(9) . . ?
O1 P2 C2 109.56(10) . . ?
O2 P2 C2 106.12(9) . . ?
O3 P2 C2 103.98(9) . . ?
O1 P2 Na2 54.51(7) . 7_655 ?
O2 P2 Na2 130.53(7) . 7_655 ?
O3 P2 Na2 57.25(6) . 7_655 ?
C2 P2 Na2 123.35(7) . 7_655 ?
O10 P3 O9 112.13(9) . . ?
O10 P3 O8 111.90(9) . . ?
O9 P3 O8 113.43(9) . . ?
O10 P3 C3 109.64(9) . . ?
O9 P3 C3 105.83(9) . . ?
O8 P3 C3 103.30(9) . . ?
O10 P3 Na3 50.20(6) . 7_655 ?
O9 P3 Na3 135.51(7) . 7_655 ?
O8 P3 Na3 61.75(6) . 7_655 ?
C3 P3 Na3 118.47(7) . 7_655 ?
O5 Ni1 O5 80.18(6) . 7_655 ?
O5 Ni1 O8 97.03(6) . . ?
O5 Ni1 O8 91.48(6) 7_655 . ?
O5 Ni1 O3 90.23(6) . . ?
O5 Ni1 O3 93.01(6) 7_655 . ?
O8 Ni1 O3 172.03(6) . . ?
O5 Ni1 O4 99.25(7) . . ?
O5 Ni1 O4 178.95(7) 7_655 . ?
O8 Ni1 O4 87.71(7) . . ?
O3 Ni1 O4 87.87(7) . . ?
O5 Ni1 N1 167.90(6) . . ?
O5 Ni1 N1 88.50(6) 7_655 . ?
O8 Ni1 N1 87.44(6) . . ?
O3 Ni1 N1 86.10(6) . . ?
O4 Ni1 N1 92.13(7) . . ?
O5 Ni1 Na3 49.78(5) . . ?
O5 Ni1 Na3 93.06(4) 7_655 . ?
O8 Ni1 Na3 144.88(4) . . ?
O3 Ni1 Na3 41.37(4) . . ?
O4 Ni1 Na3 87.22(5) . . ?
N1 Ni1 Na3 127.47(5) . . ?
O5 Ni1 Na2 59.16(5) . . ?
O5 Ni1 Na2 87.69(4) 7_655 . ?
O8 Ni1 Na2 37.97(4) . . ?
O3 Ni1 Na2 148.83(4) . . ?
O4 Ni1 Na2 91.26(5) . . ?
N1 Ni1 Na2 125.07(5) . . ?
Na3 Ni1 Na2 107.46(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.503(3) 7_655 ?
C1 P1 1.847(2) . ?
C2 N1 1.487(2) . ?
C2 P2 1.824(2) . ?
C3 N1 1.490(2) . ?
C3 P3 1.824(2) . ?
N1 Ni1 2.1025(16) . ?
O1 P2 1.5118(16) . ?
O1 Na2 2.5226(19) 7_655 ?
O2 P2 1.5177(16) . ?
O3 P2 1.5274(16) . ?
O3 Ni1 2.0893(14) . ?
O3 Na3 2.3488(17) . ?
O3 Na2 2.5937(18) 7_655 ?
O4 Ni1 2.1012(17) . ?
O5 P1 1.5449(15) . ?
O5 Ni1 2.0474(14) . ?
O5 Ni1 2.0742(14) 7_655 ?
O5 Na3 2.6551(18) . ?
O6 P1 1.5135(15) . ?
O6 Na2 2.4041(18) . ?
O7 P1 1.5108(15) . ?
O7 Na4 2.3589(17) . ?
O7 Na3 2.4932(18) . ?
O8 P3 1.5339(15) . ?
O8 Ni1 2.0823(14) . ?
O8 Na2 2.3411(17) . ?
O8 Na3 2.7127(18) 7_655 ?
O9 P3 1.5264(15) . ?
O9 Na1 2.3221(17) . ?
O10 P3 1.5111(15) . ?
O10 Na4 2.3449(17) 3 ?
O10 Na3 2.4090(18) 7_655 ?
O11 Na5 2.361(2) . ?
O12 Na5 2.465(2) . ?
O13 Na1 2.369(2) . ?
O13 Na5 2.618(2) . ?
O14 Na2 2.457(2) . ?
O14 Na3 2.609(2) 7_655 ?
O14 Na4 2.823(2) 3 ?
O15 Na2 2.384(2) . ?
O16 Na4 2.392(2) . ?
O17 Na4 2.485(2) . ?
O18 Na3 2.353(2) . ?
O18 Na4 2.415(2) 5_655 ?
Na1 Na5 3.622(2) . ?
Na2 P2 3.0797(10) 7_655 ?
Na2 P1 3.2308(10) . ?
Na2 Na3 3.2985(13) 7_655 ?
Na2 Ni1 3.6009(9) . ?
Na3 P1 3.0485(10) . ?
Na3 P3 3.0780(11) 7_655 ?
Na3 Na4 3.2420(12) 5_655 ?
Na3 Ni1 3.4679(9) . ?
Na4 P1 3.4337(10) . ?
