#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:38:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178957 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118623.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_4118623
loop_
_publ_author_name
'Jesús Ferrando-Soria'
'Pablo Serra-Crespo'
'Martijn de Lange'
'Jorge Gascon'
'Freek Kapteijn'
'Miguel Julve'
'Joan Cano'
'Francesc Lloret'
'Jorge Pasán'
'Catalina Ruiz-Pérez'
'Yves Journaux'
'Emilio Pardo'
_publ_contact_author_address
;Laboratorio de Rayos X y Materiales Moleculares
 Dpto. Física Fundamental II. Facultad de Física
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_fax         +34922318320
_publ_contact_author_name        'Professor Catalina Ruiz-Pérez'
_publ_contact_author_phone       +34922318300
_publ_section_title
;
 Selective Gas and Vapor Sorption and Magnetic Sensing by an Isoreticular
 Mixed-Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15301
_journal_page_last               15304
_journal_paper_doi               10.1021/ja3045822
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'Mn4, Cu6, Na4, 6(C13 H10 N2 O6), 60(H2 O)'
_chemical_formula_sum            'C78 H180 Cu6 Mn4 N12 Na4 O96'
_chemical_formula_weight         3514.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.332(5)
_cell_length_b                   36.332(5)
_cell_length_c                   15.208(3)
_cell_measurement_temperature    100(2)
_cell_volume                     20075(6)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.73850
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            306795
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.30
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.3296
_exptl_absorpt_correction_T_min  0.3176
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       prism
_exptl_crystal_F_000             6792
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.543
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.870
_refine_ls_hydrogen_treatment    cosntr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9434
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      2.871
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.1906
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5535
_refine_ls_wR_factor_ref         0.5536
_reflns_number_gt                9389
_reflns_number_total             9434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3045822_si_001.cif
_cod_data_source_block           compound1
_cod_database_code               4118623
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_t_ave  0.3245
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-y, -x, -z'
'-x, -y, -z'
'-x, y, z'
'x, y, -z'
'x, -y, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'y, x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.0701(5) 0.3523(3) 0.2221(7) 0.084(4) Uani 1 1 d . .
C2 C 0.0726(4) 0.3270(3) 0.3028(7) 0.076(3) Uani 1 1 d . .
C3 C 0.1453(3) 0.4256(3) 0.3042(6) 0.062(2) Uani 1 1 d . .
C4 C 0.1637(3) 0.4305(3) 0.2144(6) 0.065(3) Uani 1 1 d . .
C5 C 0.2059(3) 0.3045(3) 0.2802(6) 0.065(3) Uani 1 1 d . .
C6 C 0.1876(3) 0.2918(2) 0.1924(5) 0.053(2) Uani 1 1 d . .
C7 C 0.0456(3) 0.2970(3) 0.4207(5) 0.064(2) Uani 1 1 d . .
C8 C 0.0463(5) 0.3161(3) 0.5000 0.069(4) Uani 1 2 d S .
C9 C 0.0474(3) 0.2584(2) 0.4205(5) 0.057(2) Uani 1 1 d . .
C10 C 0.0494(4) 0.2399(3) 0.5000 0.059(3) Uani 1 2 d S .
H10 H 0.0523 0.2145 0.5000 0.071 Uiso 1 2 calc SR .
C11 C 0.1152(3) 0.4545(2) 0.4223(4) 0.059(2) Uani 1 1 d . .
C12 C 0.1376(4) 0.4559(4) 0.5000 0.061(3) Uani 1 2 d S .
C13 C 0.1771(4) 0.4556(5) 0.5000 0.083(5) Uani 1 2 d S .
H13A H 0.1859 0.4569 0.5594 0.124 Uiso 0.50 1 calc PR .
H13B H 0.1861 0.4763 0.4673 0.124 Uiso 0.50 1 calc PR .
H13C H 0.1857 0.4332 0.4733 0.124 Uiso 0.50 1 calc PR .
C14 C 0.1849(2) 0.2494(2) 0.0770(4) 0.0427(17) Uani 1 1 d . .
C15 C 0.2001(3) 0.2635(3) 0.0000 0.048(3) Uani 1 2 d S .
C16 C 0.2272(8) 0.2934(6) 0.0000 0.133(11) Uani 1 2 d S .
H16A H 0.2339 0.2993 0.0595 0.200 Uiso 0.50 1 calc PR .
H16B H 0.2167 0.3148 -0.0276 0.200 Uiso 0.50 1 calc PR .
H16C H 0.2487 0.2859 -0.0319 0.200 Uiso 0.50 1 calc PR .
C17 C 0.1571(3) 0.2268(3) 0.0801(5) 0.061(2) Uani 1 1 d . .
C18 C 0.1422(4) 0.2121(5) 0.0000 0.080(5) Uani 1 2 d S .
H18 H 0.1240 0.1942 0.0000 0.096 Uiso 1 2 calc SR .
C19 C 0.0778(3) 0.4529(2) 0.4201(5) 0.059(2) Uani 1 1 d . .
C20 C 0.0574(4) 0.4487(4) 0.3337(8) 0.095(4) Uani 1 1 d . .
H20A H 0.0746 0.4501 0.2859 0.142 Uiso 1 1 calc R .
H20B H 0.0396 0.4681 0.3282 0.142 Uiso 1 1 calc R .
H20C H 0.0452 0.4253 0.3324 0.142 Uiso 1 1 calc R .
C21 C 0.0608(4) 0.4516(4) 0.5000 0.066(3) Uani 1 2 d S .
H21 H 0.0353 0.4497 0.5000 0.079 Uiso 1 2 calc SR .
C22 C 0.0473(7) 0.3594(4) 0.5000 0.105(7) Uani 1 2 d S .
H22A H 0.0474 0.3682 0.5595 0.158 Uiso 0.50 1 calc PR .
H22B H 0.0259 0.3686 0.4702 0.158 Uiso 0.50 1 calc PR .
H22C H 0.0691 0.3677 0.4703 0.158 Uiso 0.50 1 calc PR .
C23 C 0.0502(4) 0.2375(3) 0.3343(7) 0.093(4) Uani 1 1 d . .
H23A H 0.0491 0.2545 0.2861 0.140 Uiso 1 1 calc R .
H23B H 0.0301 0.2204 0.3298 0.140 Uiso 1 1 calc R .
H23C H 0.0730 0.2243 0.3324 0.140 Uiso 1 1 calc R .
C24 C 0.1413(4) 0.2100(4) 0.1619(7) 0.113(6) Uani 1 1 d . .
H24A H 0.1206 0.1948 0.1468 0.170 Uiso 1 1 calc R .
H24B H 0.1335 0.2292 0.2011 0.170 Uiso 1 1 calc R .
H24C H 0.1597 0.1952 0.1903 0.170 Uiso 1 1 calc R .
Cu1 Cu 0.0000 0.33257(6) 0.27367(11) 0.0826(8) Uani 1 2 d S .
Cu2 Cu 0.15191(5) 0.5000 0.26956(10) 0.0607(7) Uani 1 2 d S .
Cu3 Cu 0.24226(3) 0.24226(3) 0.23098(9) 0.0544(7) Uani 1 2 d S .
Mn1 Mn 0.14722(5) 0.35218(4) 0.24812(8) 0.0647(7) Uani 1 1 d . .
N1 N 0.0441(3) 0.3168(2) 0.3419(5) 0.068(2) Uani 1 1 d . .
N2 N 0.1370(2) 0.4571(2) 0.3393(4) 0.064(2) Uani 1 1 d . .
N3 N 0.20086(19) 0.26268(18) 0.1597(4) 0.0487(16) Uani 1 1 d . .
O1 O 0.0361(3) 0.3577(2) 0.2008(5) 0.085(2) Uani 1 1 d . .
O2 O 0.0979(3) 0.3628(2) 0.1828(4) 0.094(3) Uani 1 1 d . .
O1W O 0.2090(2) 0.2090(2) 0.3441(7) 0.099(4) Uani 1 2 d S .
O3 O 0.1074(3) 0.31859(19) 0.3239(4) 0.086(3) Uani 1 1 d . .
O2W O 0.0000 0.2873(6) 0.1496(9) 0.161(8) Uani 1 2 d S .
O4 O 0.1710(2) 0.46199(16) 0.1896(4) 0.0643(18) Uani 1 1 d . .
O3W O 0.0979(3) 0.5000 0.1507(6) 0.075(3) Uani 1 2 d S .
O5 O 0.1731(3) 0.40006(18) 0.1755(4) 0.082(2) Uani 1 1 d . .
O4W O 0.2240(3) 0.5000 0.3161(8) 0.132(6) Uani 1 2 d S .
O6 O 0.1401(3) 0.39475(17) 0.3323(4) 0.085(2) Uani 1 1 d . .
O5W O 0.2972(3) 0.2972(3) 0.1853(10) 0.235(16) Uani 1 2 d S .
O7 O 0.1615(2) 0.31175(17) 0.1632(4) 0.0626(16) Uani 1 1 d . .
O6W O 0.1225(6) 0.3198(5) 0.0000 0.144(7) Uani 1 2 d S .
O8 O 0.1933(2) 0.33303(19) 0.3146(4) 0.0736(19) Uani 1 1 d . .
O7W O 0.1569(5) 0.3629(4) 0.5000 0.114(5) Uani 1 2 d S .
O9 O 0.23107(19) 0.28483(17) 0.3099(4) 0.0604(16) Uani 1 1 d . .
O8W O 0.2158(11) 0.2954(10) 0.5000 0.248(17) Uani 1 2 d S .
O9W O 0.2499(8) 0.2150(8) 0.5000 0.209(11) Uani 1 2 d S .
O10W O 0.1327(9) 0.4752(7) 0.0000 0.205(10) Uani 1 2 d S .
O11W O 0.3054(8) 0.3273(8) 0.3531(14) 0.075(8) Uani 0.25 1 d P .
O12W O 0.2506(12) 0.5000 0.1501(15) 0.47(5) Uani 1 2 d S .
O13W O 0.0000 0.4269(11) 0.118(2) 0.268(19) Uani 1 2 d S .
O14W O 0.0769(8) 0.5723(8) 0.0921(13) 0.143(10) Uani 0.50 1 d P .
O16W O 0.1428(4) 0.2659(7) 0.415(2) 0.43(2) Uani 1 1 d . .
O17W O 0.2297(7) 0.3767(7) 0.5000 0.31(2) Uani 1 2 d S .
O18W O 0.1829(10) 0.1421(6) 0.3819(12) 0.157(12) Uani 0.50 1 d P .
O19W O 0.1223(6) 0.1864(6) 0.4383(12) 0.269(12) Uani 1 1 d . .
O20W O 0.2520(7) 0.5957(14) 0.357(2) 0.51(4) Uani 1 1 d U .
O21W O 0.2512(5) 0.3837(11) 0.1709(17) 0.35(2) Uani 1 1 d . .
O22W O 0.026(2) 0.5000 0.104(5) 0.42(6) Uani 0.50 2 d SP .
O23W O -0.0301(16) 0.1997(7) 0.120(2) 0.35(5) Uani 0.50 1 d P .
O24W O 0.0725(12) 0.2728(10) 0.126(2) 0.22(2) Uani 0.50 1 d P .
O25W O 0.3027(10) 0.3555(10) 0.0890(16) 0.40(2) Uani 1 1 d . .
O26W O 0.0436(12) 0.3377(11) 0.0000 0.30(5) Uani 0.50 2 d SPD .
O27W O 0.3623(16) 0.3802(16) 0.093(4) 0.50(6) Uani 0.50 1 d PU .
O28W O 0.1912(17) 0.4365(6) 0.0000 0.32(6) Uani 0.50 2 d SPD .
Na1 Na 0.2725(2) 0.2725(2) 0.4301(5) 0.058(2) Uani 0.50 2 d SP .
Na2 Na 0.1936(6) 0.5000 0.0621(11) 0.157(9) Uani 0.50 2 d SPD .
Na3 Na 0.0000 0.3699(19) 0.065(3) 0.33(3) Uani 0.50 2 d SPDU .
Na4 Na 0.1431(7) 0.3993(15) 0.0000 0.135(17) Uani 0.25 2 d SP 1
Na4B Na 0.0899(17) 0.3688(17) 0.0000 0.17(2) Uani 0.25 2 d SP 2
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'
Cu Cu 0.3201 1.2651 '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'
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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 128.0(11) . .
O2 C1 C2 121.5(14) . .
O1 C1 C2 110.3(11) . .
N1 C2 O3 126.8(9) . .
N1 C2 C1 120.6(12) . .
O3 C2 C1 112.5(12) . .
O6 C3 N2 129.2(9) . .
O6 C3 C4 119.3(8) . .
N2 C3 C4 111.5(8) . .
O4 C4 O5 126.4(9) . .
O4 C4 C3 118.3(8) . .
O5 C4 C3 115.0(8) . .
O9 C5 O8 126.4(8) . .
O9 C5 C6 117.0(8) . .
O8 C5 C6 116.6(9) . .
N3 C6 O7 128.5(8) . .
N3 C6 C5 114.9(8) . .
O7 C6 C5 116.5(7) . .
C8 C7 N1 119.2(8) . .
C8 C7 C9 120.0(8) . .
N1 C7 C9 120.8(8) . .
C7 C8 C7 120.1(11) 11_556 .
C7 C8 C22 120.0(6) 11_556 .
C7 C8 C22 120.0(6) . .
C10 C9 C7 118.9(8) . .
C10 C9 C23 120.5(8) . .
C7 C9 C23 120.4(8) . .
C9 C10 C9 121.7(11) . 11_556
C19 C11 C12 126.1(8) . .
C19 C11 N2 120.7(7) . .
C12 C11 N2 113.1(9) . .
C11 C12 C11 110.7(12) 11_556 .
C11 C12 C13 124.5(6) 11_556 .
C11 C12 C13 124.5(6) . .
C17 C14 C15 124.8(7) . .
C17 C14 N3 118.9(7) . .
C15 C14 N3 116.3(6) . .
C14 C15 C14 114.4(9) 11 .
C14 C15 C16 122.6(4) 11 .
C14 C15 C16 122.6(4) . .
C14 C17 C18 119.6(8) . .
C14 C17 C24 125.7(8) . .
C18 C17 C24 114.3(8) . .
C17 C18 C17 116.3(11) . 11
C11 C19 C21 115.7(9) . .
C11 C19 C20 120.9(9) . .
C21 C19 C20 123.1(11) . .
C19 C21 C19 125.8(15) 11_556 .
O1 Cu1 O1 84.7(5) . 10
O1 Cu1 N1 83.7(4) . .
O1 Cu1 N1 166.8(4) 10 .
O1 Cu1 N1 166.8(4) . 10
O1 Cu1 N1 83.7(4) 10 10
N1 Cu1 N1 107.0(5) . 10
O1 Cu1 Na3 44.9(4) . .
O1 Cu1 Na3 44.9(4) 10 .
N1 Cu1 Na3 126.3(2) . .
N1 Cu1 Na3 126.3(2) 10 .
N2 Cu2 N2 105.2(4) . 12_565
N2 Cu2 O4 82.8(3) . .
N2 Cu2 O4 171.8(3) 12_565 .
N2 Cu2 O4 171.8(3) . 12_565
N2 Cu2 O4 82.8(3) 12_565 12_565
O4 Cu2 O4 89.2(3) . 12_565
N2 Cu2 Na2 127.4(2) . .
N2 Cu2 Na2 127.4(2) 12_565 .
O4 Cu2 Na2 44.75(17) . .
O4 Cu2 Na2 44.75(17) 12_565 .
N3 Cu3 N3 105.4(4) . 16
N3 Cu3 O9 83.4(3) . .
N3 Cu3 O9 169.7(3) 16 .
N3 Cu3 O9 169.7(3) . 16
N3 Cu3 O9 83.4(3) 16 16
O9 Cu3 O9 87.4(4) . 16
N3 Cu3 O1W 101.2(3) . .
N3 Cu3 O1W 101.2(3) 16 .
O9 Cu3 O1W 81.9(3) . .
O9 Cu3 O1W 81.9(3) 16 .
N3 Cu3 Na1 127.30(18) . .
N3 Cu3 Na1 127.30(18) 16 .
O9 Cu3 Na1 44.10(18) . .
O9 Cu3 Na1 44.10(18) 16 .
O1W Cu3 Na1 72.0(3) . .
O7 Mn1 O6 172.3(3) . .
O7 Mn1 O8 82.0(3) . .
O6 Mn1 O8 93.0(3) . .
O7 Mn1 O2 92.9(3) . .
O6 Mn1 O2 92.9(3) . .
O8 Mn1 O2 170.8(3) . .
O7 Mn1 O3 95.7(3) . .
O6 Mn1 O3 90.5(3) . .
O8 Mn1 O3 95.1(3) . .
O2 Mn1 O3 77.8(4) . .
O7 Mn1 O5 98.0(3) . .
O6 Mn1 O5 77.0(2) . .
O8 Mn1 O5 99.2(3) . .
O2 Mn1 O5 89.0(3) . .
O3 Mn1 O5 161.3(3) . .
C2 N1 C7 122.0(10) . .
C2 N1 Cu1 109.4(7) . .
C7 N1 Cu1 128.6(8) . .
C3 N2 C11 114.5(7) . .
C3 N2 Cu2 114.4(6) . .
C11 N2 Cu2 130.9(6) . .
C6 N3 C14 117.5(7) . .
C6 N3 Cu3 112.6(5) . .
C14 N3 Cu3 129.9(5) . .
C1 O1 Cu1 115.5(7) . .
C1 O1 Na3 137.6(8) . .
Cu1 O1 Na3 101.7(10) . .
C1 O2 Mn1 114.6(8) . .
C1 O2 Na4B 114.7(16) . .
Mn1 O2 Na4B 125.2(13) . .
C2 O3 Mn1 111.5(7) . .
C4 O4 Cu2 112.7(6) . .
C4 O4 Na2 144.5(6) . .
Cu2 O4 Na2 101.9(3) . .
C4 O5 Mn1 108.8(6) . .
C4 O5 Na4 109.3(11) . .
Mn1 O5 Na4 106.7(10) . .
C3 O6 Mn1 117.6(6) . .
C6 O7 Mn1 112.4(5) . .
Na4B O6W Na4 48.2(19) . .
C5 O8 Mn1 111.7(6) . .
C5 O9 Cu3 112.0(6) . .
C5 O9 Na1 147.2(6) . .
Cu3 O9 Na1 100.6(3) . .
O9W O8W Na1 71.1(16) 5_556 11_556
O9W O8W Na1 71.1(16) 5_556 .
Na1 O8W Na1 51.2(8) 11_556 .
O8W O9W O9W 134.0(18) 5_556 5_556
O8W O9W Na1 69.8(18) 5_556 11_556
O9W O9W Na1 68.8(6) 5_556 11_556
O8W O9W Na1 69.8(18) 5_556 .
O9W O9W Na1 68.8(6) 5_556 .
Na1 O9W Na1 50.7(8) 11_556 .
O10W O10W Na2 69.5(6) 2_565 .
O10W O10W Na2 69.5(6) 2_565 2_565
Na2 O10W Na2 43.1(10) . 2_565
O10W O10W Na4 172.2(9) 2_565 .
Na2 O10W Na4 103.3(11) . .
Na2 O10W Na4 103.3(11) 2_565 .
O11W O11W Na1 77.5(6) 16 .
Na4B O14W Na4 46.6(19) 2_565 2_565
Na4B O26W Na3 107(2) . 11
Na4B O26W Na3 107(2) . .
Na3 O26W Na3 53(2) 11 .
Na4 O28W Na2 126(3) . .
Na4 O28W Na2 126(3) . 2_565
Na2 O28W Na2 44.5(9) . 2_565
Na1 Na1 O9 139.3(2) 11_556 16
Na1 Na1 O9 139.3(2) 11_556 .
O9 Na1 O9 69.9(4) 16 .
Na1 Na1 O8W 64.4(4) 11_556 .
O9 Na1 O8W 133.9(8) 16 .
O9 Na1 O8W 75.0(4) . .
Na1 Na1 O8W 64.4(4) 11_556 5_556
O9 Na1 O8W 75.0(4) 16 5_556
O9 Na1 O8W 133.9(8) . 5_556
O8W Na1 O8W 112.3(14) . 5_556
Na1 Na1 O9W 64.7(4) 11_556 5_556
O9 Na1 O9W 105.9(7) 16 5_556
O9 Na1 O9W 82.0(4) . 5_556
O8W Na1 O9W 39.1(10) . 5_556
O8W Na1 O9W 79.8(11) 5_556 5_556
Na1 Na1 O9W 64.7(4) 11_556 .
O9 Na1 O9W 82.0(4) 16 .
O9 Na1 O9W 105.9(7) . .
O8W Na1 O9W 79.8(11) . .
O8W Na1 O9W 39.1(10) 5_556 .
O9W Na1 O9W 42.3(11) 5_556 .
Na1 Na1 O11W 116.8(5) 11_556 .
O9 Na1 O11W 93.0(6) 16 .
O9 Na1 O11W 78.7(6) . .
O8W Na1 O11W 108.7(10) . .
O8W Na1 O11W 132.8(11) 5_556 .
O9W Na1 O11W 146.4(8) 5_556 .
O9W Na1 O11W 171.3(8) . .
Na1 Na1 O11W 116.8(5) 11_556 16
O9 Na1 O11W 78.7(6) 16 16
O9 Na1 O11W 93.0(6) . 16
O8W Na1 O11W 132.8(11) . 16
O8W Na1 O11W 108.7(10) 5_556 16
O9W Na1 O11W 171.3(8) 5_556 16
O9W Na1 O11W 146.3(8) . 16
O11W Na1 O11W 25.0(12) . 16
Na1 Na1 Cu3 152.81(18) 11_556 .
O9 Na1 Cu3 35.26(18) 16 .
O9 Na1 Cu3 35.26(18) . .
O8W Na1 Cu3 102.9(6) . .
O8W Na1 Cu3 102.9(6) 5_556 .
O9W Na1 Cu3 90.1(5) 5_556 .
O9W Na1 Cu3 90.1(5) . .
O11W Na1 Cu3 89.7(5) . .
O11W Na1 Cu3 89.7(5) 16 .
Na2 Na2 O12W 122.9(8) 2_565 .
Na2 Na2 O28W 67.8(5) 2_565 .
O12W Na2 O28W 103.6(13) . .
Na2 Na2 O28W 67.8(5) 2_565 2_565
O12W Na2 O28W 103.6(13) . 2_565
O28W Na2 O28W 135.3(9) . 2_565
Na2 Na2 O4 140.4(4) 2_565 12_565
O12W Na2 O4 81.7(7) . 12_565
O28W Na2 O4 141.9(11) . 12_565
O28W Na2 O4 76.9(6) 2_565 12_565
Na2 Na2 O4 140.4(4) 2_565 .
O12W Na2 O4 81.7(7) . .
O28W Na2 O4 76.9(6) . .
O28W Na2 O4 141.9(11) 2_565 .
O4 Na2 O4 66.5(5) 12_565 .
Na2 Na2 O10W 68.5(5) 2_565 2_565
O12W Na2 O10W 157.4(6) . 2_565
O28W Na2 O10W 98.9(14) . 2_565
O28W Na2 O10W 60.4(15) 2_565 2_565
O4 Na2 O10W 79.0(6) 12_565 2_565
O4 Na2 O10W 101.2(8) . 2_565
Na2 Na2 O10W 68.5(5) 2_565 .
O12W Na2 O10W 157.4(6) . .
O28W Na2 O10W 60.4(15) . .
O28W Na2 O10W 98.9(14) 2_565 .
O4 Na2 O10W 101.2(8) 12_565 .
O4 Na2 O10W 79.0(6) . .
O10W Na2 O10W 41.0(11) 2_565 .
Na2 Na2 Cu2 154.3(3) 2_565 .
O12W Na2 Cu2 82.8(8) . .
O28W Na2 Cu2 109.0(9) . .
O28W Na2 Cu2 109.0(9) 2_565 .
O4 Na2 Cu2 33.3(3) 12_565 .
O4 Na2 Cu2 33.3(3) . .
O10W Na2 Cu2 87.6(6) 2_565 .
O10W Na2 Cu2 87.6(6) . .
Na2 Na2 Na4 77.0(3) 2_565 .
O12W Na2 Na4 119.3(5) . .
O28W Na2 Na4 25.0(15) . .
O28W Na2 Na4 134.8(11) 2_565 .
O4 Na2 Na4 120.5(6) 12_565 .
O4 Na2 Na4 63.5(3) . .
O10W Na2 Na4 81.1(8) 2_565 .
O10W Na2 Na4 40.2(7) . .
Cu2 Na2 Na4 90.8(3) . .
Na2 Na2 Na4 77.0(3) 2_565 2_565
O12W Na2 Na4 119.3(5) . 2_565
O28W Na2 Na4 134.8(11) . 2_565
O28W Na2 Na4 25.0(15) 2_565 2_565
O4 Na2 Na4 63.5(3) 12_565 2_565
O4 Na2 Na4 120.5(6) . 2_565
O10W Na2 Na4 40.2(7) 2_565 2_565
O10W Na2 Na4 81.1(8) . 2_565
Cu2 Na2 Na4 90.8(3) . 2_565
Na4 Na2 Na4 121.1(10) . 2_565
Na3 Na3 O26W 63.5(12) 11 10
Na3 Na3 O26W 63.5(11) 11 .
O26W Na3 O26W 92(3) 10 .
Na3 Na3 O13W 111.6(16) 11 .
O26W Na3 O13W 131(2) 10 .
O26W Na3 O13W 131(2) . .
Na3 Na3 O1 146.3(6) 11 .
O26W Na3 O1 131(3) 10 .
O26W Na3 O1 84.2(11) . .
O13W Na3 O1 81.9(12) . .
Na3 Na3 O1 146.3(6) 11 10
O26W Na3 O1 84.2(11) 10 10
O26W Na3 O1 131(3) . 10
O13W Na3 O1 81.9(12) . 10
O1 Na3 O1 63.5(12) . 10
Na3 Na3 Na4B 73.3(7) 11 10
O26W Na3 Na4B 34.5(15) 10 10
O26W Na3 Na4B 124(2) . 10
O13W Na3 Na4B 96.7(17) . 10
O1 Na3 Na4B 137.8(15) . 10
O1 Na3 Na4B 74.5(5) 10 10
Na3 Na3 Na4B 73.3(7) 11 .
O26W Na3 Na4B 124(2) 10 .
O26W Na3 Na4B 34.5(15) . .
O13W Na3 Na4B 96.7(17) . .
O1 Na3 Na4B 74.5(5) . .
O1 Na3 Na4B 137.8(15) 10 .
Na4B Na3 Na4B 146.5(14) 10 .
Na3 Na3 Cu1 156.9(10) 11 .
O26W Na3 Cu1 101.6(18) 10 .
O26W Na3 Cu1 101.6(18) . .
O13W Na3 Cu1 91.5(13) . .
O1 Na3 Cu1 33.4(7) . .
O1 Na3 Cu1 33.4(7) 10 .
Na4B Na3 Cu1 105.1(11) 10 .
Na4B Na3 Cu1 105.1(11) . .
O28W Na4 O10W 60.1(19) . .
O28W Na4 O5 72.3(7) . .
O10W Na4 O5 92.4(12) . .
O28W Na4 O5 72.3(7) . 11
O10W Na4 O5 92.4(12) . 11
O5 Na4 O5 135.6(10) . 11
O28W Na4 O14W 115(2) . 12_565
O10W Na4 O14W 62.9(11) . 12_565
O5 Na4 O14W 82.3(6) . 12_565
O5 Na4 O14W 137.7(12) 11 12_565
O28W Na4 O14W 115(2) . 2_565
O10W Na4 O14W 62.9(11) . 2_565
O5 Na4 O14W 137.7(12) . 2_565
O5 Na4 O14W 82.3(6) 11 2_565
O14W Na4 O14W 56.3(10) 12_565 2_565
O28W Na4 O6W 142.2(19) . .
O10W Na4 O6W 157.7(12) . .
O5 Na4 O6W 96.0(12) . .
O5 Na4 O6W 96.0(12) 11 .
O14W Na4 O6W 97.7(12) 12_565 .
O14W Na4 O6W 97.7(12) 2_565 .
O28W Na4 Na2 28.5(12) . .
O10W Na4 Na2 36.6(9) . .
O5 Na4 Na2 67.6(9) . .
O5 Na4 Na2 92.0(12) 11 .
O14W Na4 Na2 86.9(12) 12_565 .
O14W Na4 Na2 99.0(15) 2_565 .
O6W Na4 Na2 162.3(7) . .
O28W Na4 Na2 28.5(12) . 2_565
O10W Na4 Na2 36.6(9) . 2_565
O5 Na4 Na2 92.0(12) . 2_565
O5 Na4 Na2 67.6(9) 11 2_565
O14W Na4 Na2 99.0(15) 12_565 2_565
O14W Na4 Na2 86.9(12) 2_565 2_565
O6W Na4 Na2 162.3(7) . 2_565
Na2 Na4 Na2 26.0(6) . 2_565
O26W Na4B O6W 90(3) . .
O26W Na4B O14W 108(2) . 12_565
O6W Na4B O14W 141.7(18) . 12_565
O26W Na4B O14W 108(2) . 2_565
O6W Na4B O14W 141.7(18) . 2_565
O14W Na4B O14W 65.1(18) 12_565 2_565
O26W Na4B O2 92.5(14) . 11
O6W Na4B O2 83.0(12) . 11
O14W Na4B O2 128(2) 12_565 11
O14W Na4B O2 63.2(8) 2_565 11
O26W Na4B O2 92.5(14) . .
O6W Na4B O2 83.0(12) . .
O14W Na4B O2 63.2(8) 12_565 .
O14W Na4B O2 128(2) 2_565 .
O2 Na4B O2 165(2) 11 .
O26W Na4B Na3 38.0(12) . 11
O6W Na4B Na3 123(3) . 11
O14W Na4B Na3 88(2) 12_565 11
O14W Na4B Na3 70.2(16) 2_565 11
O2 Na4B Na3 79.4(12) 11 11
O2 Na4B Na3 112.7(17) . 11
O26W Na4B Na3 38.0(12) . .
O6W Na4B Na3 123(3) . .
O14W Na4B Na3 70.2(16) 12_565 .
O14W Na4B Na3 88(2) 2_565 .
O2 Na4B Na3 112.7(17) 11 .
O2 Na4B Na3 79.4(12) . .
Na3 Na4B Na3 33.5(14) 11 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.234(15) .
C1 O1 1.294(17) .
C1 C2 1.538(16) .
C2 N1 1.250(15) .
C2 O3 1.339(15) .
C3 O6 1.215(11) .
C3 N2 1.299(12) .
C3 C4 1.530(13) .
C4 O4 1.235(11) .
C4 O5 1.299(11) .
C5 O9 1.245(12) .
C5 O8 1.249(12) .
C5 C6 1.561(12) .
C6 N3 1.263(10) .
C6 O7 1.274(11) .
C7 C8 1.391(10) .
C7 N1 1.397(11) .
C7 C9 1.405(13) .
C8 C7 1.391(10) 11_556
C8 C22 1.570(19) .
C9 C10 1.385(10) .
C9 C23 1.519(13) .
C10 C9 1.385(10) 11_556
C11 C19 1.359(15) .
C11 C12 1.436(12) .
C11 N2 1.494(11) .
C12 C11 1.436(12) 11_556
C12 C13 1.43(2) .
C14 C17 1.302(12) .
C14 C15 1.392(9) .
C14 N3 1.469(9) .
C15 C14 1.392(9) 11
C15 C16 1.468(19) .
C17 C18 1.435(10) .
C17 C24 1.499(12) .
C18 C17 1.435(10) 11
C19 C21 1.365(11) .
C19 C20 1.516(14) .
C21 C19 1.365(11) 11_556
Cu1 O1 1.945(9) .
Cu1 O1 1.945(9) 10
Cu1 N1 1.995(9) .
Cu1 N1 1.995(9) 10
Cu1 Na3 3.46(5) .
Cu2 N2 1.961(7) .
Cu2 N2 1.961(7) 12_565
Cu2 O4 1.967(6) .
Cu2 O4 1.967(6) 12_565
Cu2 Na2 3.501(17) .
Cu3 N3 1.997(7) .
Cu3 N3 1.997(7) 16
Cu3 O9 2.000(6) .
Cu3 O9 2.000(6) 16
Cu3 O1W 2.427(11) .
Cu3 Na1 3.404(8) .
Mn1 O7 2.024(6) .
Mn1 O6 2.024(7) .
Mn1 O8 2.075(7) .
Mn1 O2 2.084(10) .
Mn1 O3 2.217(8) .
Mn1 O5 2.265(8) .
O1 Na3 2.49(4) .
O2 Na4B 2.804(10) .
O4 Na2 2.519(16) .
O5 Na4 2.883(12) .
O6W Na4B 2.14(6) .
O6W Na4 2.98(6) .
O9 Na1 2.410(9) .
O8W O9W 1.65(4) 5_556
O8W Na1 2.46(3) 11_556
O8W Na1 2.46(3) .
O9W O8W 1.65(4) 5_556
O9W O9W 1.79(5) 5_556
O9W Na1 2.48(3) 11_556
O9W Na1 2.48(3) .
O10W O10W 1.80(5) 2_565
O10W Na2 2.57(3) .
O10W Na2 2.57(3) 2_565
O10W Na4 2.78(6) .
O11W O11W 1.13(6) 16
O11W Na1 2.60(3) .
O12W Na2 2.47(5) .
O13W Na3 2.23(7) .
O14W Na4B 2.60(6) 2_565
O14W Na4 2.97(4) 2_565
O18W O19W 1.13(2) 16
O19W O18W 1.13(2) 16
O26W Na4B 2.03(8) .
O26W Na3 2.20(2) 11
O26W Na3 2.20(2) .
O27W O27W 0.92(16) 16
O28W Na4 2.21(6) .
O28W Na2 2.49(2) .
O28W Na2 2.49(2) 2_565
Na1 Na1 2.127(16) 11_556
Na1 O9 2.410(9) 16
Na1 O8W 2.46(3) 5_556
Na1 O9W 2.48(3) 5_556
Na1 O11W 2.60(3) 16
Na2 Na2 1.89(3) 2_565
Na2 O28W 2.49(2) 2_565
Na2 O4 2.519(16) 12_565
Na2 O10W 2.57(3) 2_565
Na2 Na4 4.20(5) .
Na2 Na4 4.20(5) 2_565
Na3 Na3 1.96(8) 11
Na3 O26W 2.20(2) 10
Na3 O1 2.49(4) 10
Na3 Na4B 3.41(6) 10
Na3 Na4B 3.41(6) .
Na4 O5 2.883(12) 11
Na4 O14W 2.97(4) 12_565
Na4 O14W 2.97(4) 2_565
Na4 Na2 4.20(5) 2_565
Na4B O14W 2.60(6) 12_565
Na4B O14W 2.60(6) 2_565
Na4B O2 2.804(10) 11
Na4B Na3 3.41(6) 11
