#------------------------------------------------------------------------------
#$Date: 2021-10-05 13:48:31 +0300 (Tue, 05 Oct 2021) $
#$Revision: 269587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564832.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_1564832
loop_
_publ_author_name
'Somov, N.V.'
'Chausov, F.F.'
'Lomova, N.V.'
'Shumilova, M.A.'
'Zhirov, D.K.'
_publ_section_title
;
 Tetra-sodium Nitrilo-tris(methylenephosphonato)-manganate(II)
 Na4[MnII{N(CH2PO3)3}] 13H2O: Synthesis and Some Structural Features
;
_journal_issue                   2
_journal_name_full
;
 Crystallography Reports
;
_journal_page_first              233
_journal_page_last               241
_journal_paper_doi               10.1134/S1063774520020224
_journal_volume                  65
_journal_year                    2020
_chemical_formula_sum            'C3 H32 Mn N Na4 O22 P3'
_chemical_formula_weight         674.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2019-01-17T13:17:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.619(3)
_cell_angle_beta                 97.149(3)
_cell_angle_gamma                116.991(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2146(4)
_cell_length_b                   11.2687(4)
_cell_length_c                   12.4625(4)
_cell_measurement_reflns_used    12320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.468
_cell_measurement_theta_min      3.578
_cell_volume                     1260.47(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.995
_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      -0.0462048
_diffrn_orient_matrix_UB_12      0.0126927
_diffrn_orient_matrix_UB_13      0.0292791
_diffrn_orient_matrix_UB_21      0.0530477
_diffrn_orient_matrix_UB_22      0.035906
_diffrn_orient_matrix_UB_23      0.0560451
_diffrn_orient_matrix_UB_31      0.0256857
_diffrn_orient_matrix_UB_32      0.0681127
_diffrn_orient_matrix_UB_33      -0.0041463
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24974
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.473
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+0.2175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0
_reflns_number_gt                6565
_reflns_number_total             7665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tmp1u8g01cb
_cod_data_source_block           mnnaatmp
_cod_database_code               1564832
loop_
_symmetry_equiv_pos_as_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.59682(14) 0.62581(14) 0.76980(12) 0.0164(2) Uani 1 1 d . . . . .
C2 C 0.46804(15) 0.37119(15) 0.61818(12) 0.0165(2) Uani 1 1 d . . . . .
C3 C 0.34028(14) 0.49789(15) 0.67970(13) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.46129(11) 0.48209(12) 0.71716(10) 0.0142(2) Uani 1 1 d . . . . .
O1 O 0.56949(11) 0.62112(10) 0.97495(9) 0.0205(2) Uani 1 1 d . . . . .
O2 O 0.54743(12) 0.81535(12) 0.93063(9) 0.0236(2) Uani 1 1 d . . . . .
O3 O 0.78656(11) 0.84282(12) 0.98121(10) 0.0259(2) Uani 1 1 d . . . . .
O4 O 0.69799(11) 0.40006(11) 0.75146(10) 0.0234(2) Uani 1 1 d . . . . .
O5 O 0.52707(11) 0.15606(11) 0.57292(9) 0.0215(2) Uani 1 1 d . . . . .
O6 O 0.45855(11) 0.23319(11) 0.75804(9) 0.0210(2) Uani 1 1 d . . . . .
O7 O 0.21619(11) 0.34539(12) 0.79942(9) 0.0235(2) Uani 1 1 d . . . . .
O8 O 0.12823(11) 0.20963(11) 0.57474(10) 0.0245(2) Uani 1 1 d . . . . .
O9 O 0.06997(11) 0.40013(12) 0.67428(10) 0.0244(2) Uani 1 1 d . . . . .
O10 O 0.89060(16) 0.34499(14) 1.16880(12) 0.0333(3) Uani 1 1 d . . . . .
O11 O 1.13181(13) 0.46324(15) 1.00333(14) 0.0319(3) Uani 1 1 d . . . . .
O12 O 0.92138(19) 0.11375(18) 0.96066(15) 0.0417(3) Uani 1 1 d . . . . .
O13 O 0.15034(14) -0.27104(14) 0.23865(11) 0.0283(3) Uani 1 1 d . . . . .
O14 O 0.16733(13) -0.02331(14) 0.51207(11) 0.0255(2) Uani 1 1 d . . . . .
O15 O 0.08587(14) -0.31028(17) 0.55928(14) 0.0390(3) Uani 1 1 d . . . . .
O16 O 0.12021(14) 0.05429(15) 0.77921(12) 0.0317(3) Uani 1 1 d . . . . .
O17 O 0.70447(15) 0.95179(16) 0.72294(14) 0.0335(3) Uani 1 1 d . . . . .
O18 O 0.62457(13) 1.18225(14) 0.91768(13) 0.0291(3) Uani 1 1 d . . . . .
O19 O 0.36945(17) 0.81899(18) 0.61225(13) 0.0402(3) Uani 1 1 d . . . . .
O20 O 0.31960(14) 0.92283(16) 0.85333(12) 0.0279(2) Uani 1 1 d . . . . .
O21 O 0.15013(15) 0.18702(16) 0.35352(14) 0.0338(3) Uani 1 1 d . . . . .
O22 O 0.87036(19) 0.5816(2) 0.66261(18) 0.0560(5) Uani 1 1 d . . . . .
P1 P 0.62855(4) 0.73811(4) 0.92442(3) 0.01506(7) Uani 1 1 d . . . . .
P2 P 0.54482(4) 0.28391(4) 0.67719(3) 0.01500(7) Uani 1 1 d . . . . .
P3 P 0.17612(4) 0.35275(4) 0.67988(3) 0.01648(7) Uani 1 1 d . . . . .
Mn1 Mn 0.58103(2) 0.60940(2) 1.13848(2) 0.01535(5) Uani 1 1 d . . . . .
Na1 Na 0.88436(7) 0.31544(7) 0.97317(6) 0.02951(14) Uani 1 1 d . . . . .
Na2 Na 0.32776(7) -0.05067(7) 0.41620(6) 0.02996(14) Uani 1 1 d . . . . .
Na3 Na 0.25660(7) -0.03018(8) 0.68916(6) 0.03162(15) Uani 1 1 d . . . . .
Na4 Na 0.51626(7) 0.91885(7) 0.80681(6) 0.02648(13) Uani 1 1 d . . . . .
H1 H 0.6036(17) 0.6759(18) 0.7186(15) 0.016(4) Uiso 1 1 d . . . . .
H2 H 0.6712(18) 0.6071(18) 0.7723(14) 0.015(4) Uiso 1 1 d . . . . .
H3 H 0.3754(18) 0.2959(18) 0.5649(15) 0.015(4) Uiso 1 1 d . . . . .
H4 H 0.5182(18) 0.4116(19) 0.5727(16) 0.021(4) Uiso 1 1 d . . . . .
H5 H 0.3569(18) 0.588(2) 0.7360(16) 0.021(4) Uiso 1 1 d . . . . .
H6 H 0.3330(18) 0.5026(19) 0.6034(17) 0.022(4) Uiso 1 1 d . . . . .
H7 H 0.185(2) -0.306(3) 0.239(2) 0.037(7) Uiso 1 1 d . . . . .
H8 H 0.079(2) -0.313(2) 0.2582(19) 0.036(6) Uiso 1 1 d . . . . .
H9 H 0.168(2) 0.060(3) 0.540(2) 0.042(6) Uiso 1 1 d . . . . .
H10 H 0.097(2) -0.080(3) 0.484(2) 0.035(6) Uiso 1 1 d . . . . .
H11 H 0.127(3) 0.124(3) 0.777(2) 0.050(7) Uiso 1 1 d . . . . .
H12 H 0.139(2) 0.078(3) 0.849(2) 0.048(7) Uiso 1 1 d . . . . .
H13 H 1.186(3) 0.486(3) 1.065(2) 0.051(7) Uiso 1 1 d . . . . .
H14 H 1.158(3) 0.431(3) 0.957(2) 0.049(7) Uiso 1 1 d . . . . .
H15 H 0.597(3) 1.198(3) 0.878(2) 0.050(8) Uiso 1 1 d . . . . .
H16 H 0.601(2) 1.200(3) 0.979(2) 0.048(7) Uiso 1 1 d . . . . .
H17 H 0.340(2) 0.977(3) 0.907(2) 0.034(6) Uiso 1 1 d . . . . .
H18 H 0.256(3) 0.850(3) 0.851(2) 0.042(6) Uiso 1 1 d . . . . .
H19 H 0.044(3) -0.341(3) 0.492(3) 0.054(8) Uiso 1 1 d . . . . .
H20 H 0.034(3) -0.356(3) 0.584(3) 0.063(9) Uiso 1 1 d . . . . .
H21 H 0.892(2) 0.417(3) 1.213(2) 0.046(7) Uiso 1 1 d . . . . .
H22 H 0.957(3) 0.351(3) 1.200(2) 0.049(7) Uiso 1 1 d . . . . .
H23 H 0.996(3) 0.147(3) 0.987(3) 0.061(9) Uiso 1 1 d . . . . .
H24 H 0.878(3) 0.037(3) 0.971(2) 0.052(7) Uiso 1 1 d . . . . .
H25 H 0.859(3) 0.654(3) 0.667(3) 0.069(9) Uiso 1 1 d . . . . .
H26 H 0.820(3) 0.532(3) 0.682(2) 0.046(7) Uiso 1 1 d . . . . .
H27 H 0.766(3) 1.004(3) 0.769(3) 0.057(9) Uiso 1 1 d . . . . .
H28 H 0.727(3) 0.890(3) 0.688(2) 0.056(7) Uiso 1 1 d . . . . .
H29 H 0.394(3) 0.811(3) 0.555(2) 0.049(7) Uiso 1 1 d . . . . .
H30 H 0.298(3) 0.764(3) 0.593(2) 0.055(8) Uiso 1 1 d . . . . .
H31 H 0.144(3) 0.199(3) 0.422(3) 0.061(8) Uiso 1 1 d . . . . .
H32 H 0.076(3) 0.127(3) 0.309(2) 0.044(7) Uiso 1 1 d . . . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -1 5 0.0451
-12 -3 10 0.0373
1 -7 17 0.0622
-5 15 0 0.067
5 -14 -1 0.0506
11 -5 10 0.0777
8 6 -15 0.0188
-8 9 -14 0.0707
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 113.25(9) . . ?
N1 C1 H1 110.1(10) . . ?
P1 C1 H1 113.5(10) . . ?
N1 C1 H2 108.0(10) . . ?
P1 C1 H2 104.8(10) . . ?
H1 C1 H2 106.7(14) . . ?
N1 C2 P2 110.29(9) . . ?
N1 C2 H3 110.1(10) . . ?
P2 C2 H3 107.6(10) . . ?
N1 C2 H4 112.2(11) . . ?
P2 C2 H4 110.2(11) . . ?
H3 C2 H4 106.2(14) . . ?
N1 C3 P3 111.57(9) . . ?
N1 C3 H5 108.8(11) . . ?
P3 C3 H5 106.5(10) . . ?
N1 C3 H6 110.4(11) . . ?
P3 C3 H6 112.3(11) . . ?
H5 C3 H6 107.0(15) . . ?
C1 N1 C3 111.36(10) . . ?
C1 N1 C2 110.82(10) . . ?
C3 N1 C2 112.49(10) . . ?
C1 N1 Mn1 109.62(8) . 2_667 ?
C3 N1 Mn1 105.96(8) . 2_667 ?
C2 N1 Mn1 106.32(7) . 2_667 ?
P1 O1 Mn1 139.47(6) . . ?
P1 O1 Mn1 122.48(6) . 2_667 ?
Mn1 O1 Mn1 97.98(4) . 2_667 ?
P1 O2 Na4 126.55(6) . . ?
P2 O5 Na2 132.37(6) . . ?
P2 O5 Na2 123.15(6) . 2_656 ?
Na2 O5 Na2 98.34(4) . 2_656 ?
P2 O6 Mn1 112.77(5) . 2_667 ?
P2 O6 Na3 122.51(6) . . ?
Mn1 O6 Na3 113.38(5) 2_667 . ?
P3 O7 Mn1 116.58(6) . 2_667 ?
Na1 O10 H21 117.6(16) . . ?
Na1 O10 H22 109.4(19) . . ?
H21 O10 H22 105(3) . . ?
Na1 O11 Na1 91.99(5) . 2_767 ?
Na1 O11 H13 117.8(18) . . ?
Na1 O11 H13 106.3(19) 2_767 . ?
Na1 O11 H14 115(2) . . ?
Na1 O11 H14 123.1(19) 2_767 . ?
H13 O11 H14 103(3) . . ?
Na1 O12 H23 106(2) . . ?
Na1 O12 H24 134.8(17) . . ?
H23 O12 H24 108(3) . . ?
Na2 O13 Na1 128.71(6) . 2_656 ?
Na2 O13 H7 94(2) . . ?
Na1 O13 H7 95(2) 2_656 . ?
Na2 O13 H8 106.9(15) . . ?
Na1 O13 H8 118.1(15) 2_656 . ?
H7 O13 H8 107(2) . . ?
Na3 O14 Na2 97.95(5) . . ?
Na3 O14 H9 101.8(14) . . ?
Na2 O14 H9 123.3(14) . . ?
Na3 O14 H10 109.3(18) . . ?
Na2 O14 H10 115.7(19) . . ?
H9 O14 H10 107(2) . . ?
Na3 O15 H19 121.1(19) . . ?
Na3 O15 H20 119(2) . . ?
H19 O15 H20 105(3) . . ?
Na3 O16 H11 117.4(19) . . ?
Na3 O16 H12 114.8(18) . . ?
H11 O16 H12 100(2) . . ?
Na4 O17 Na2 104.41(6) . 2_666 ?
Na4 O17 H27 106(2) . . ?
Na2 O17 H27 110(2) 2_666 . ?
Na4 O17 H28 129.8(17) . . ?
Na2 O17 H28 105.6(17) 2_666 . ?
H27 O17 H28 100(3) . . ?
Na4 O18 Na1 112.34(5) . 1_565 ?
Na4 O18 H15 101(2) . . ?
Na1 O18 H15 112(2) 1_565 . ?
Na4 O18 H16 110.1(17) . . ?
Na1 O18 H16 109.5(17) 1_565 . ?
H15 O18 H16 112(3) . . ?
Na4 O19 Na3 89.48(5) . 1_565 ?
Na4 O19 H29 125.0(18) . . ?
Na3 O19 H29 125.6(18) 1_565 . ?
Na4 O19 H30 122(2) . . ?
Na3 O19 H30 78(2) 1_565 . ?
H29 O19 H30 107(3) . . ?
Na4 O20 Na3 93.69(5) . 1_565 ?
Na4 O20 H17 110(2) . . ?
Na3 O20 H17 116(2) 1_565 . ?
Na4 O20 H18 119.1(17) . . ?
Na3 O20 H18 111.1(17) 1_565 . ?
H17 O20 H18 107(3) . . ?
H31 O21 H32 106(2) . . ?
H25 O22 H26 112(3) . . ?
O2 P1 O3 113.33(7) . . ?
O2 P1 O1 111.05(6) . . ?
O3 P1 O1 112.20(6) . . ?
O2 P1 C1 110.38(6) . . ?
O3 P1 C1 107.15(6) . . ?
O1 P1 C1 102.06(6) . . ?
O2 P1 Na4 32.62(4) . . ?
O3 P1 Na4 104.61(5) . . ?
O1 P1 Na4 138.34(5) . . ?
C1 P1 Na4 84.50(5) . . ?
O5 P2 O4 113.60(6) . . ?
O5 P2 O6 112.21(6) . . ?
O4 P2 O6 110.26(6) . . ?
O5 P2 C2 108.01(6) . . ?
O4 P2 C2 107.97(6) . . ?
O6 P2 C2 104.24(6) . . ?
O9 P3 O8 112.66(6) . . ?
O9 P3 O7 111.87(6) . . ?
O8 P3 O7 111.24(6) . . ?
O9 P3 C3 107.45(6) . . ?
O8 P3 C3 108.86(7) . . ?
O7 P3 C3 104.30(6) . . ?
O7 Mn1 O1 103.76(4) 2_667 . ?
O7 Mn1 O6 114.56(4) 2_667 2_667 ?
O1 Mn1 O6 105.96(4) . 2_667 ?
O7 Mn1 O1 113.01(4) 2_667 2_667 ?
O1 Mn1 O1 82.02(4) . 2_667 ?
O6 Mn1 O1 127.83(4) 2_667 2_667 ?
O7 Mn1 N1 84.55(4) 2_667 2_667 ?
O1 Mn1 N1 161.65(4) . 2_667 ?
O6 Mn1 N1 84.65(4) 2_667 2_667 ?
O1 Mn1 N1 79.67(4) 2_667 2_667 ?
O7 Mn1 Mn1 114.75(3) 2_667 2_667 ?
O1 Mn1 Mn1 42.03(3) . 2_667 ?
O6 Mn1 Mn1 126.37(3) 2_667 2_667 ?
O1 Mn1 Mn1 39.99(3) 2_667 2_667 ?
N1 Mn1 Mn1 119.65(3) 2_667 2_667 ?
O10 Na1 O11 100.13(6) . . ?
O10 Na1 O12 84.37(6) . . ?
O11 Na1 O12 87.60(6) . . ?
O10 Na1 O18 87.72(6) . 1_545 ?
O11 Na1 O18 169.87(6) . 1_545 ?
O12 Na1 O18 99.62(6) . 1_545 ?
O10 Na1 O13 173.78(6) . 2_656 ?
O11 Na1 O13 86.01(5) . 2_656 ?
O12 Na1 O13 96.94(5) . 2_656 ?
O18 Na1 O13 86.07(5) 1_545 2_656 ?
O10 Na1 O11 94.30(6) . 2_767 ?
O11 Na1 O11 88.01(5) . 2_767 ?
O12 Na1 O11 175.11(6) . 2_767 ?
O18 Na1 O11 85.01(5) 1_545 2_767 ?
O13 Na1 O11 84.88(5) 2_656 2_767 ?
O10 Na1 Na1 99.95(4) . 2_767 ?
O11 Na1 Na1 45.23(4) . 2_767 ?
O12 Na1 Na1 132.79(5) . 2_767 ?
O18 Na1 Na1 127.39(5) 1_545 2_767 ?
O13 Na1 Na1 83.65(4) 2_656 2_767 ?
O11 Na1 Na1 42.78(3) 2_767 2_767 ?
O10 Na1 Na4 96.62(4) . 1_545 ?
O11 Na1 Na4 149.22(4) . 1_545 ?
O12 Na1 Na4 68.50(5) . 1_545 ?
O18 Na1 Na4 33.51(3) 1_545 1_545 ?
O13 Na1 Na4 78.30(4) 2_656 1_545 ?
O11 Na1 Na4 116.36(4) 2_767 1_545 ?
Na1 Na1 Na4 154.05(3) 2_767 1_545 ?
O5 Na2 O14 93.69(5) . . ?
O5 Na2 O17 102.04(5) . 2_666 ?
O14 Na2 O17 97.13(5) . 2_666 ?
O5 Na2 O5 81.65(4) . 2_656 ?
O14 Na2 O5 135.83(5) . 2_656 ?
O17 Na2 O5 126.89(5) 2_666 2_656 ?
O5 Na2 O13 170.16(5) . . ?
O14 Na2 O13 96.13(5) . . ?
O17 Na2 O13 77.51(5) 2_666 . ?
O5 Na2 O13 90.75(5) 2_656 . ?
O5 Na2 Na3 71.97(3) . . ?
O14 Na2 Na3 40.90(3) . . ?
O17 Na2 Na3 134.58(4) 2_666 . ?
O5 Na2 Na3 97.40(3) 2_656 . ?
O13 Na2 Na3 115.49(4) . . ?
O5 Na2 Na2 41.62(3) . 2_656 ?
O14 Na2 Na2 121.55(5) . 2_656 ?
O17 Na2 Na2 122.58(5) 2_666 2_656 ?
O5 Na2 Na2 40.04(3) 2_656 2_656 ?
O13 Na2 Na2 130.50(5) . 2_656 ?
Na3 Na2 Na2 83.41(3) . 2_656 ?
O5 Na2 Na4 89.52(3) . 2_666 ?
O14 Na2 Na4 133.85(4) . 2_666 ?
O17 Na2 Na4 37.69(4) 2_666 2_666 ?
O5 Na2 Na4 90.20(3) 2_656 2_666 ?
O13 Na2 Na4 84.22(4) . 2_666 ?
Na3 Na2 Na4 158.61(3) . 2_666 ?
Na2 Na2 Na4 89.82(3) 2_656 2_666 ?
O5 Na2 H7 156.6(6) . . ?
O14 Na2 H7 106.4(5) . . ?
O17 Na2 H7 87.5(5) 2_666 . ?
O5 Na2 H7 75.7(6) 2_656 . ?
O13 Na2 H7 15.1(5) . . ?
Na3 Na2 H7 116.1(5) . . ?
Na2 Na2 H7 115.5(6) 2_656 . ?
Na4 Na2 H7 85.1(5) 2_666 . ?
O14 Na3 O16 90.24(5) . . ?
O14 Na3 O20 171.00(6) . 1_545 ?
O16 Na3 O20 91.05(5) . 1_545 ?
O14 Na3 O6 88.69(5) . . ?
O16 Na3 O6 90.68(5) . . ?
O20 Na3 O6 100.19(5) 1_545 . ?
O14 Na3 O19 99.97(5) . 1_545 ?
O16 Na3 O19 163.18(6) . 1_545 ?
O20 Na3 O19 76.83(5) 1_545 1_545 ?
O6 Na3 O19 102.80(5) . 1_545 ?
O14 Na3 O15 80.87(5) . . ?
O16 Na3 O15 105.87(5) . . ?
O20 Na3 O15 90.21(6) 1_545 . ?
O6 Na3 O15 160.35(5) . . ?
O19 Na3 O15 63.19(5) 1_545 . ?
O14 Na3 Na4 137.87(4) . 1_545 ?
O16 Na3 Na4 131.24(4) . 1_545 ?
O20 Na3 Na4 43.05(3) 1_545 1_545 ?
O6 Na3 Na4 84.38(3) . 1_545 ?
O19 Na3 Na4 42.42(4) 1_545 1_545 ?
O15 Na3 Na4 92.22(4) . 1_545 ?
O14 Na3 Na2 41.15(3) . . ?
O16 Na3 Na2 130.17(4) . . ?
O20 Na3 Na2 138.74(4) 1_545 . ?
O6 Na3 Na2 80.27(3) . . ?
O19 Na3 Na2 63.16(4) 1_545 . ?
O15 Na3 Na2 80.93(4) . . ?
Na4 Na3 Na2 96.77(2) 1_545 . ?
O14 Na3 H9 18.9(5) . . ?
O16 Na3 H9 76.0(5) . . ?
O20 Na3 H9 166.6(5) 1_545 . ?
O6 Na3 H9 76.7(5) . . ?
O19 Na3 H9 116.6(5) 1_545 . ?
O15 Na3 H9 96.8(5) . . ?
Na4 Na3 H9 147.3(5) 1_545 . ?
Na2 Na3 H9 54.2(5) . . ?
O14 Na3 H10 14.3(5) . . ?
O16 Na3 H10 85.8(5) . . ?
O20 Na3 H10 157.3(5) 1_545 . ?
O6 Na3 H10 102.3(5) . . ?
O19 Na3 H10 100.8(5) 1_545 . ?
O15 Na3 H10 69.2(5) . . ?
Na4 Na3 H10 142.6(5) 1_545 . ?
Na2 Na3 H10 49.7(5) . . ?
H9 Na3 H10 27.7(6) . . ?
O2 Na4 O19 132.72(6) . . ?
O2 Na4 O20 95.41(5) . . ?
O19 Na4 O20 81.89(6) . . ?
O2 Na4 O17 102.40(5) . . ?
O19 Na4 O17 86.61(6) . . ?
O20 Na4 O17 162.17(5) . . ?
O2 Na4 O18 110.81(5) . . ?
O19 Na4 O18 115.19(6) . . ?
O20 Na4 O18 80.73(5) . . ?
O17 Na4 O18 92.01(5) . . ?
O2 Na4 P1 20.83(3) . . ?
O19 Na4 P1 125.15(5) . . ?
O20 Na4 P1 115.03(4) . . ?
O17 Na4 P1 82.76(4) . . ?
O18 Na4 P1 118.82(4) . . ?
O2 Na4 Na3 136.96(4) . 1_565 ?
O19 Na4 Na3 48.10(4) . 1_565 ?
O20 Na4 Na3 43.26(3) . 1_565 ?
O17 Na4 Na3 119.49(4) . 1_565 ?
O18 Na4 Na3 78.96(4) . 1_565 ?
P1 Na4 Na3 152.47(2) . 1_565 ?
O2 Na4 Na2 140.24(4) . 2_666 ?
O19 Na4 Na2 61.01(5) . 2_666 ?
O20 Na4 Na2 124.33(4) . 2_666 ?
O17 Na4 Na2 37.89(4) . 2_666 ?
O18 Na4 Na2 79.91(4) . 2_666 ?
P1 Na4 Na2 120.09(2) . 2_666 ?
Na3 Na4 Na2 81.88(2) 1_565 2_666 ?
O2 Na4 Na1 98.69(4) . 1_565 ?
O19 Na4 Na1 125.69(5) . 1_565 ?
O20 Na4 Na1 113.93(4) . 1_565 ?
O17 Na4 Na1 62.78(4) . 1_565 ?
O18 Na4 Na1 34.15(3) . 1_565 ?
P1 Na4 Na1 95.892(19) . 1_565 ?
Na3 Na4 Na1 108.45(2) 1_565 1_565 ?
Na2 Na4 Na1 68.271(18) 2_666 1_565 ?
O2 Na4 H15 124.8(6) . . ?
O19 Na4 H15 100.8(6) . . ?
O20 Na4 H15 77.2(6) . . ?
O17 Na4 H15 91.7(6) . . ?
O18 Na4 H15 14.4(6) . . ?
P1 Na4 H15 133.1(6) . . ?
Na3 Na4 H15 66.7(6) 1_565 . ?
Na2 Na4 H15 71.5(6) 2_666 . ?
Na1 Na4 H15 42.8(6) 1_565 . ?
O2 Na4 H17 91.8(5) . . ?
O19 Na4 H17 94.0(5) . . ?
O20 Na4 H17 13.6(5) . . ?
O17 Na4 H17 160.2(5) . . ?
O18 Na4 H17 69.8(5) . . ?
P1 Na4 H17 112.5(5) . . ?
Na3 Na4 H17 51.0(5) 1_565 . ?
Na2 Na4 H17 127.1(5) 2_666 . ?
Na1 Na4 H17 101.7(5) 1_565 . ?
H15 Na4 H17 68.7(8) . . ?
O2 Na4 H27 96.5(6) . . ?
O19 Na4 H27 100.1(6) . . ?
O20 Na4 H27 161.6(6) . . ?
O17 Na4 H27 14.3(6) . . ?
O18 Na4 H27 82.0(7) . . ?
P1 Na4 H27 79.0(6) . . ?
Na3 Na4 H27 126.6(6) 1_565 . ?
Na2 Na4 H27 45.7(6) 2_666 . ?
Na1 Na4 H27 50.3(7) 1_565 . ?
H15 Na4 H27 84.5(9) . . ?
H17 Na4 H27 151.7(9) . . ?
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 1.4840(16) . ?
C1 P1 1.8179(14) . ?
C1 H1 0.966(17) . ?
C1 H2 0.948(17) . ?
C2 N1 1.4879(17) . ?
C2 P2 1.8228(14) . ?
C2 H3 0.954(17) . ?
C2 H4 0.926(18) . ?
C3 N1 1.4853(17) . ?
C3 P3 1.8260(14) . ?
C3 H5 0.951(19) . ?
C3 H6 0.964(18) . ?
N1 Mn1 2.3404(11) 2_667 ?
O1 P1 1.5538(10) . ?
O1 Mn1 2.0760(10) . ?
O1 Mn1 2.1625(10) 2_667 ?
O2 P1 1.5115(11) . ?
O2 Na4 2.2909(12) . ?
O3 P1 1.5133(11) . ?
O4 P2 1.5200(11) . ?
O5 P2 1.5112(10) . ?
O5 Na2 2.3493(12) . ?
O5 Na2 2.4253(12) 2_656 ?
O6 P2 1.5448(10) . ?
O6 Mn1 2.0983(10) 2_667 ?
O6 Na3 2.5421(13) . ?
O7 P3 1.5409(11) . ?
O7 Mn1 2.0709(10) 2_667 ?
O8 P3 1.5151(11) . ?
O9 P3 1.5124(10) . ?
O10 Na1 2.3404(15) . ?
O10 H21 0.81(3) . ?
O10 H22 0.76(3) . ?
O11 Na1 2.4003(14) . ?
O11 Na1 2.5092(15) 2_767 ?
O11 H13 0.80(3) . ?
O11 H14 0.75(3) . ?
O12 Na1 2.4512(15) . ?
O12 H23 0.72(3) . ?
O12 H24 0.84(3) . ?
O13 Na2 2.4356(14) . ?
O13 Na1 2.4687(15) 2_656 ?
O13 H7 0.67(2) . ?
O13 H8 0.83(2) . ?
O14 Na3 2.3470(14) . ?
O14 Na2 2.3585(14) . ?
O14 H9 0.89(2) . ?
O14 H10 0.70(2) . ?
O15 Na3 2.5941(17) . ?
O15 H19 0.79(3) . ?
O15 H20 0.76(3) . ?
O16 Na3 2.3604(15) . ?
O16 H11 0.77(3) . ?
O16 H12 0.80(3) . ?
O17 Na4 2.4023(15) . ?
O17 Na2 2.4131(16) 2_666 ?
O17 H27 0.69(3) . ?
O17 H28 0.85(3) . ?
O18 Na4 2.4260(15) . ?
O18 Na1 2.4669(14) 1_565 ?
O18 H15 0.67(3) . ?
O18 H16 0.83(3) . ?
O19 Na4 2.3321(16) . ?
O19 Na3 2.5736(17) 1_565 ?
O19 H29 0.79(3) . ?
O19 H30 0.70(3) . ?
O20 Na4 2.3651(14) . ?
O20 Na3 2.3742(14) 1_565 ?
O20 H17 0.67(2) . ?
O20 H18 0.80(3) . ?
O21 H31 0.84(3) . ?
O21 H32 0.77(3) . ?
O22 H25 0.87(3) . ?
O22 H26 0.72(3) . ?
P1 Na4 3.4142(7) . ?
Mn1 O7 2.0709(10) 2_667 ?
Mn1 O6 2.0983(10) 2_667 ?
Mn1 O1 2.1625(10) 2_667 ?
Mn1 N1 2.3405(11) 2_667 ?
Mn1 Mn1 3.1989(5) 2_667 ?
Na1 O18 2.4669(14) 1_545 ?
Na1 O13 2.4688(15) 2_656 ?
Na1 O11 2.5092(15) 2_767 ?
Na1 Na1 3.5320(13) 2_767 ?
Na1 Na4 4.0644(10) 1_545 ?
Na2 O17 2.4131(16) 2_666 ?
Na2 O5 2.4252(12) 2_656 ?
Na2 Na3 3.5501(10) . ?
Na2 Na2 3.6132(13) 2_656 ?
Na2 Na4 3.8052(9) 2_666 ?
Na2 H7 2.57(2) . ?
Na3 O20 2.3742(14) 1_545 ?
Na3 O19 2.5736(17) 1_545 ?
Na3 Na4 3.4573(9) 1_545 ?
Na3 H9 2.67(2) . ?
Na3 H10 2.66(2) . ?
Na4 Na3 3.4573(9) 1_565 ?
Na4 Na2 3.8052(9) 2_666 ?
Na4 Na1 4.0644(10) 1_565 ?
Na4 H15 2.64(3) . ?
Na4 H17 2.67(2) . ?
Na4 H27 2.67(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H2 O4 0.948(17) 2.423(17) 3.1818(17) 136.9(13) .
C2 H3 O8 0.954(17) 2.521(17) 3.2696(18) 135.4(13) .
C3 H5 O2 0.951(19) 2.604(18) 3.3880(18) 140.0(13) .
O13 H7 O4 0.67(2) 2.04(2) 2.7072(17) 176(3) 2_656
O13 H8 O9 0.83(2) 1.97(2) 2.7948(17) 172(2) 2_556
O14 H9 O8 0.89(2) 1.87(2) 2.7410(16) 168(2) .
O14 H10 O8 0.70(2) 2.13(2) 2.8116(17) 165(2) 2_556
O16 H11 O7 0.77(3) 2.12(3) 2.8605(18) 161(3) .
O16 H12 O3 0.80(3) 1.91(3) 2.6953(18) 171(2) 2_667
O11 H13 O4 0.80(3) 2.11(3) 2.8685(18) 158(3) 2_767
O11 H14 O7 0.75(3) 2.21(3) 2.9499(18) 170(3) 1_655
O18 H15 O6 0.67(3) 2.27(3) 2.9209(17) 167(3) 1_565
O18 H16 O2 0.83(3) 2.10(3) 2.8666(17) 153(2) 2_677
O20 H17 O2 0.67(2) 2.20(2) 2.8482(18) 165(3) 2_677
O20 H18 O10 0.80(3) 1.96(3) 2.7551(19) 172(2) 2_667
O15 H19 O9 0.79(3) 2.01(3) 2.7924(19) 173(3) 2_556
O15 H20 O22 0.76(3) 2.12(3) 2.844(2) 157(3) 1_445
O10 H21 O9 0.81(3) 1.90(3) 2.7045(18) 170(2) 2_667
O10 H22 O22 0.76(3) 2.06(3) 2.786(2) 159(3) 2_767
O12 H23 O3 0.72(3) 2.36(3) 3.036(2) 156(3) 2_767
O12 H24 O3 0.84(3) 2.00(3) 2.8423(19) 173(2) 1_545
O22 H25 O21 0.87(3) 1.93(3) 2.786(2) 167(3) 2_666
O22 H26 O4 0.72(3) 2.03(3) 2.745(2) 173(3) .
O17 H27 O12 0.69(3) 2.32(3) 2.958(2) 156(3) 1_565
O17 H28 O21 0.85(3) 1.98(3) 2.786(2) 158(2) 2_666
O19 H29 O5 0.79(3) 1.97(3) 2.7452(19) 166(3) 2_666
O19 H30 O15 0.70(3) 2.06(3) 2.707(2) 153(3) 1_565
O21 H31 O8 0.84(3) 1.90(3) 2.7392(19) 175(3) .
O21 H32 O16 0.77(3) 2.02(3) 2.778(2) 166(2) 2_556
