#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:46:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179393 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/90/4329051.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_4329051
loop_
_publ_author_name
'Qiuxia Han'
'Lejie Zhang'
'Cheng He'
'Jiangyang Niu'
'Chunying Duan'
_publ_section_title
;
 Metal-Organic Frameworks with Phosphotungstate Incorporated for
 Hydrolytic Cleavage of a DNA-Model Phosphodiester
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5118
_journal_page_last               5127
_journal_paper_doi               10.1021/ic202685e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C40 H48 N8 Na2 O56 P W12 Zn'
_chemical_formula_weight         3885.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.959(3)
_cell_angle_beta                 96.980(3)
_cell_angle_gamma                95.566(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9039(7)
_cell_length_b                   12.0321(7)
_cell_length_c                   13.2106(8)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      2.359
_cell_volume                     1867.24(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    18.860
_exptl_absorpt_correction_T_max  0.2106
_exptl_absorpt_correction_T_min  0.0841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colerless
_exptl_crystal_density_diffrn    3.455
_exptl_crystal_description       Block
_exptl_crystal_F_000             1747
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.155
_refine_diff_density_min         -3.479
_refine_diff_density_rms         0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+538.2309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2599
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                5617
_reflns_number_total             6503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202685e_si_002.cif
_cod_data_source_block           1
_cod_database_code               4329051
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 2.0000 2.0000 0.5000 0.051(4) Uani 1 2 d S . .
W1 W 1.73296(12) 2.09248(13) 0.41226(12) 0.0345(4) Uani 1 1 d . . .
W2 W 1.81384(13) 1.84264(12) 0.30838(11) 0.0337(4) Uani 1 1 d . . .
W3 W 2.08752(13) 1.76004(12) 0.38456(12) 0.0326(4) Uani 1 1 d . . .
W4 W 2.05790(13) 2.00167(13) 0.24352(10) 0.0316(4) Uani 1 1 d . . .
W5 W 2.25300(12) 2.14662(12) 0.43820(12) 0.0324(4) Uani 1 1 d . . .
W6 W 1.98682(13) 2.24639(12) 0.36458(11) 0.0308(4) Uani 1 1 d . . .
Zn1 Zn 1.5000 1.5000 0.0000 0.0285(12) Uani 1 2 d S . .
Na1 Na 1.9930(12) 2.5229(13) 0.1527(10) 0.037(3) Uani 1 1 d . . .
O1 O 1.827(3) 2.195(3) 0.347(3) 0.070(10) Uani 1 1 d U A .
O2 O 2.224(3) 1.813(4) 0.468(3) 0.083(13) Uani 1 1 d . . .
O3 O 2.121(2) 1.644(2) 0.331(2) 0.042(6) Uani 1 1 d . . .
O4 O 2.371(2) 2.221(2) 0.410(2) 0.048(8) Uani 1 1 d . A .
O5 O 1.728(3) 1.772(2) 0.217(2) 0.051(8) Uani 1 1 d . A .
O6 O 1.920(3) 1.746(3) 0.328(3) 0.066(9) Uani 1 1 d U A .
O7 O 2.090(3) 2.002(3) 0.123(2) 0.057(8) Uani 1 1 d . A .
O8 O 1.609(3) 2.138(3) 0.373(2) 0.056(9) Uani 1 1 d . A .
O9 O 2.203(3) 2.068(3) 0.319(3) 0.059(8) Uani 1 1 d U A .
O10 O 2.150(3) 2.251(2) 0.406(2) 0.055(8) Uani 1 1 d U A .
O11 O 2.115(2) 1.863(3) 0.280(3) 0.055(8) Uani 1 1 d U A .
O12 O 1.751(3) 1.797(3) 0.425(3) 0.063(9) Uani 1 1 d U . .
O13 O 1.981(3) 2.364(2) 0.295(2) 0.051(8) Uani 1 1 d . A .
O14 O 2.311(4) 2.020(3) 0.496(2) 0.067(11) Uani 1 1 d . . .
O15 O 1.743(4) 1.978(3) 0.315(3) 0.084(14) Uani 1 1 d . A .
O16 O 2.005(3) 2.141(3) 0.255(3) 0.070(9) Uani 1 1 d U A .
O17 O 1.910(3) 1.929(3) 0.227(3) 0.071(10) Uani 1 1 d U A .
O18 O 1.963(4) 2.306(4) 0.493(3) 0.026(10) Uani 0.50 1 d PU . .
O19 O 1.996(3) 1.926(3) 0.396(3) 0.018(8) Uani 0.50 1 d PU A 1
O19' O 2.054(3) 2.072(3) 0.418(3) 0.022(9) Uani 0.50 1 d PU A 2
O20' O 1.931(3) 2.105(3) 0.478(3) 0.071(10) Uani 1 1 d U . .
O20 O 2.139(3) 2.039(3) 0.540(3) 0.020(9) Uani 0.50 1 d PU . .
O22 O 1.494(2) 1.644(2) -0.090(2) 0.050(8) Uani 1 1 d . . .
O23 O 1.525(3) 1.401(2) -0.122(2) 0.044(7) Uani 1 1 d U . .
O24 O 1.789(2) 1.498(2) -0.7854(18) 0.038(6) Uani 1 1 d . . .
O25 O 1.836(3) 2.414(3) -0.013(2) 0.055(8) Uani 1 1 d . . .
O26 O 2.0000 2.5000 0.0000 0.016(6) Uani 1 2 d SU . .
O1W O 1.328(2) 1.460(2) -0.041(2) 0.042(6) Uani 1 1 d . . .
O2W O 1.927(6) 2.723(6) 0.080(5) 0.15(2) Uani 1 1 d U A .
O3W O 2.116(8) 2.309(8) 0.111(7) 0.10(3) Uani 0.50 1 d PU . .
O4W O 2.440(3) 1.913(4) 0.346(4) 0.092(14) Uani 1 1 d . . .
N1 N 1.539(3) 1.752(3) -0.080(2) 0.038(7) Uani 1 1 d U . .
N2 N 1.789(2) 2.305(2) -0.023(2) 0.022(5) Uani 1 1 d U . .
N3 N 1.562(2) 1.415(2) -0.217(2) 0.029(6) Uani 1 1 d U . .
N4 N 1.753(2) 1.476(2) -0.688(2) 0.027(6) Uani 1 1 d U . .
C1 C 1.578(4) 1.800(3) 0.017(3) 0.042(9) Uani 1 1 d U . .
H1A H 1.5725 1.7588 0.0744 0.051 Uiso 1 1 calc R . .
C2 C 1.623(3) 1.907(3) 0.025(3) 0.039(9) Uani 1 1 d U . .
H2A H 1.6460 1.9391 0.0903 0.047 Uiso 1 1 calc R . .
C3 C 1.637(3) 1.971(3) -0.055(3) 0.025(7) Uani 1 1 d U . .
C4 C 1.602(5) 1.921(4) -0.147(3) 0.068(16) Uani 1 1 d . . .
H4A H 1.6087 1.9631 -0.2041 0.081 Uiso 1 1 calc R . .
C5 C 1.555(5) 1.810(4) -0.163(4) 0.070(16) Uani 1 1 d . . .
H5A H 1.5368 1.7774 -0.2281 0.084 Uiso 1 1 calc R . .
C6 C 1.690(3) 2.086(3) -0.037(3) 0.039(9) Uani 1 1 d U A .
C7 C 1.736(6) 2.137(4) 0.053(4) 0.070(17) Uani 1 1 d . . .
H7A H 1.7367 2.0952 0.1107 0.084 Uiso 1 1 calc R A .
C8 C 1.782(5) 2.245(5) 0.064(5) 0.074(15) Uani 1 1 d U A .
H8A H 1.8088 2.2780 0.1279 0.088 Uiso 1 1 calc R . .
C9 C 1.752(3) 2.261(3) -0.115(3) 0.040(9) Uani 1 1 d . A .
H9A H 1.7596 2.3004 -0.1734 0.048 Uiso 1 1 calc R . .
C10 C 1.701(3) 2.151(3) -0.119(3) 0.033(8) Uani 1 1 d U . .
H10A H 1.6724 2.1195 -0.1827 0.040 Uiso 1 1 calc R A .
C11 C 1.640(3) 1.504(3) -0.229(3) 0.031(8) Uani 1 1 d . . .
H11A H 1.6658 1.5547 -0.1751 0.037 Uiso 1 1 calc R . .
C12 C 1.677(3) 1.516(3) -0.320(2) 0.027(7) Uani 1 1 d U . .
H12A H 1.7294 1.5774 -0.3279 0.032 Uiso 1 1 calc R . .
C13 C 1.641(3) 1.441(3) -0.405(2) 0.026(7) Uani 1 1 d U . .
C14 C 1.561(3) 1.353(3) -0.391(3) 0.033(8) Uani 1 1 d . . .
H14A H 1.5347 1.2996 -0.4430 0.039 Uiso 1 1 calc R . .
C15 C 1.519(4) 1.347(3) -0.295(3) 0.037(8) Uani 1 1 d U . .
H15A H 1.4596 1.2932 -0.2864 0.045 Uiso 1 1 calc R . .
C16 C 1.674(3) 1.451(3) -0.506(2) 0.030(8) Uani 1 1 d . . .
C17 C 1.784(3) 1.508(3) -0.514(3) 0.030(7) Uani 1 1 d U . .
H17A H 1.8315 1.5371 -0.4558 0.035 Uiso 1 1 calc R . .
C18 C 1.819(3) 1.519(3) -0.608(3) 0.028(7) Uani 1 1 d U . .
H18A H 1.8892 1.5574 -0.6140 0.034 Uiso 1 1 calc R . .
C19 C 1.645(3) 1.424(3) -0.687(2) 0.022(7) Uani 1 1 d U . .
H19A H 1.5973 1.3991 -0.7456 0.027 Uiso 1 1 calc R . .
C20 C 1.615(3) 1.412(3) -0.596(3) 0.034(8) Uani 1 1 d . . .
H20A H 1.5449 1.3723 -0.5926 0.040 Uiso 1 1 calc R . .
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O19' P1 O19' 180.000(15) . 2_996
O19' P1 O20' 70(2) . .
O19' P1 O20' 110(2) 2_996 .
O19' P1 O20' 110(2) . 2_996
O19' P1 O20' 70(2) 2_996 2_996
O20' P1 O20' 180.000(18) . 2_996
O19' P1 O19 70(2) . .
O19' P1 O19 110(2) 2_996 .
O20' P1 O19 109(2) . .
O20' P1 O19 71(2) 2_996 .
O19' P1 O19 110(2) . 2_996
O19' P1 O19 70(2) 2_996 2_996
O20' P1 O19 71(2) . 2_996
O20' P1 O19 109(2) 2_996 2_996
O19 P1 O19 180.000(15) . 2_996
O19' P1 O20 110(2) . 2_996
O19' P1 O20 70(2) 2_996 2_996
O20' P1 O20 68(2) . 2_996
O20' P1 O20 112(2) 2_996 2_996
O19 P1 O20 74(2) . 2_996
O19 P1 O20 106(2) 2_996 2_996
O19' P1 O20 70(2) . .
O19' P1 O20 110(2) 2_996 .
O20' P1 O20 112(2) . .
O20' P1 O20 68(2) 2_996 .
O19 P1 O20 106(2) . .
O19 P1 O20 74(2) 2_996 .
O20 P1 O20 180.000(4) 2_996 .
O8 W1 O15 102.6(19) . .
O8 W1 O1 98.6(17) . .
O15 W1 O1 92.0(16) . .
O8 W1 O2 99.5(18) . 2_996
O15 W1 O2 158(2) . 2_996
O1 W1 O2 86.4(14) . 2_996
O8 W1 O14 101.5(16) . 2_996
O15 W1 O14 88.3(13) . 2_996
O1 W1 O14 159.4(17) . 2_996
O2 W1 O14 85.6(15) 2_996 2_996
O8 W1 O20 156.8(17) . 2_996
O15 W1 O20 63.5(17) . 2_996
O1 W1 O20 100.2(17) . 2_996
O2 W1 O20 95.0(18) 2_996 2_996
O14 W1 O20 61.7(15) 2_996 2_996
O8 W1 O20' 157.3(16) . .
O15 W1 O20' 94.3(18) . .
O1 W1 O20' 65.3(15) . .
O2 W1 O20' 65.0(16) 2_996 .
O14 W1 O20' 94.1(15) 2_996 .
O20 W1 O20' 45.8(13) 2_996 .
O5 W2 O6 98.5(17) . .
O5 W2 O12 101.9(17) . .
O6 W2 O12 91.4(15) . .
O5 W2 O15 100.8(18) . .
O6 W2 O15 160.1(19) . .
O12 W2 O15 89.2(14) . .
O5 W2 O17 99.4(16) . .
O6 W2 O17 89.4(14) . .
O12 W2 O17 158.3(17) . .
O15 W2 O17 82.9(15) . .
O5 W2 O20 155.4(16) . 2_996
O6 W2 O20 100.8(16) . 2_996
O12 W2 O20 62.6(15) . 2_996
O15 W2 O20 62.1(16) . 2_996
O17 W2 O20 96.0(16) . 2_996
O5 W2 O19 156.0(16) . .
O6 W2 O19 66.1(15) . .
O12 W2 O19 96.9(15) . .
O15 W2 O19 94.1(18) . .
O17 W2 O19 63.7(14) . .
O20 W2 O19 48.5(14) 2_996 .
O3 W3 O2 102.6(18) . .
O3 W3 O11 100.4(14) . .
O2 W3 O11 93.3(15) . .
O3 W3 O18 96.7(17) . 2_996
O2 W3 O18 86.6(16) . 2_996
O11 W3 O18 162.5(17) . 2_996
O3 W3 O6 98.0(14) . .
O2 W3 O6 158.8(17) . .
O11 W3 O6 88.0(12) . .
O18 W3 O6 85.9(16) 2_996 .
O3 W3 O19 156.8(14) . .
O2 W3 O19 96.9(18) . .
O11 W3 O19 65.6(13) . .
O18 W3 O19 97.0(17) 2_996 .
O6 W3 O19 64.4(14) . .
O3 W3 O20' 157.3(14) . 2_996
O2 W3 O20' 64.1(16) . 2_996
O11 W3 O20' 98.8(14) . 2_996
O18 W3 O20' 65.5(16) 2_996 2_996
O6 W3 O20' 94.7(14) . 2_996
O19 W3 O20' 45.4(13) . 2_996
O7 W4 O16 100.6(17) . .
O7 W4 O17 102.3(18) . .
O16 W4 O17 92.0(15) . .
O7 W4 O11 97.8(16) . .
O16 W4 O11 160.9(16) . .
O17 W4 O11 89.0(13) . .
O7 W4 O9 100.7(17) . .
O16 W4 O9 87.8(13) . .
O17 W4 O9 156.6(17) . .
O11 W4 O9 83.7(13) . .
O7 W4 O19 157.8(15) . .
O16 W4 O19 98.2(16) . .
O17 W4 O19 65.0(15) . .
O11 W4 O19 65.1(14) . .
O9 W4 O19 91.8(15) . .
O7 W4 O19' 157.5(16) . .
O16 W4 O19' 65.3(15) . .
O17 W4 O19' 95.8(17) . .
O11 W4 O19' 95.6(14) . .
O9 W4 O19' 63.0(14) . .
O19 W4 O19' 44.3(14) . .
O4 W5 O9 102.0(16) . .
O4 W5 O10 98.5(15) . .
O9 W5 O10 90.7(13) . .
O4 W5 O14 102.3(17) . .
O9 W5 O14 91.1(14) . .
O10 W5 O14 158.2(17) . .
O4 W5 O12 100.5(16) . 2_996
O9 W5 O12 157.3(17) . 2_996
O10 W5 O12 83.3(14) . 2_996
O14 W5 O12 86.7(13) . 2_996
O4 W5 O20 156.2(15) . .
O9 W5 O20 96.4(16) . .
O10 W5 O20 96.1(15) . .
O14 W5 O20 62.1(15) . .
O12 W5 O20 62.7(15) 2_996 .
O4 W5 O19' 157.5(15) . .
O9 W5 O19' 64.9(15) . .
O10 W5 O19' 65.0(14) . .
O14 W5 O19' 96.3(17) . .
O12 W5 O19' 92.9(16) 2_996 .
O20 W5 O19' 46.0(14) . .
O13 W6 O18 99.8(18) . .
O13 W6 O1 98.8(17) . .
O18 W6 O1 86.3(17) . .
O13 W6 O16 98.3(16) . .
O18 W6 O16 161.6(19) . .
O1 W6 O16 87.9(15) . .
O13 W6 O10 100.8(15) . .
O18 W6 O10 91.9(17) . .
O1 W6 O10 160.3(16) . .
O16 W6 O10 87.7(14) . .
O13 W6 O20' 158.9(14) . .
O18 W6 O20' 67.2(17) . .
O1 W6 O20' 64.9(15) . .
O16 W6 O20' 94.6(15) . .
O10 W6 O20' 96.3(14) . .
O13 W6 O19' 156.6(15) . .
O18 W6 O19' 98.6(18) . .
O1 W6 O19' 96.6(16) . .
O16 W6 O19' 64.8(15) . .
O10 W6 O19' 64.3(14) . .
O20' W6 O19' 44.2(13) . .
O23 Zn1 O23 180.000(6) . 2_885
O23 Zn1 O1W 92.7(12) . 2_885
O23 Zn1 O1W 87.3(12) 2_885 2_885
O23 Zn1 O1W 87.3(12) . .
O23 Zn1 O1W 92.7(12) 2_885 .
O1W Zn1 O1W 180.000(2) 2_885 .
O23 Zn1 O22 91.8(12) . .
O23 Zn1 O22 88.2(12) 2_885 .
O1W Zn1 O22 90.0(11) 2_885 .
O1W Zn1 O22 90.0(11) . .
O23 Zn1 O22 88.2(12) . 2_885
O23 Zn1 O22 91.8(12) 2_885 2_885
O1W Zn1 O22 90.0(11) 2_885 2_885
O1W Zn1 O22 90.0(11) . 2_885
O22 Zn1 O22 180.0(15) . 2_885
O26 Na1 O24 117.0(8) . 1_566
O26 Na1 O13 128.0(9) . .
O24 Na1 O13 68.6(9) 1_566 .
O26 Na1 O2W 78.4(15) . .
O24 Na1 O2W 84.9(16) 1_566 .
O13 Na1 O2W 148.7(16) . .
O26 Na1 O25 46.7(7) . .
O24 Na1 O25 72.2(9) 1_566 .
O13 Na1 O25 100.1(10) . .
O2W Na1 O25 86.7(16) . .
O26 Na1 O3 139.8(8) . 1_565
O24 Na1 O3 99.7(9) 1_566 1_565
O13 Na1 O3 79.1(9) . 1_565
O2W Na1 O3 89.6(16) . 1_565
O25 Na1 O3 171.4(10) . 1_565
W1 O1 W6 135(2) . .
W1 O2 W3 137(2) 2_996 .
W3 O3 Na1 125.4(14) . 1_545
W2 O6 W3 135(2) . .
W5 O9 W4 138.3(19) . .
W5 O10 W6 136.3(18) . .
W4 O11 W3 133.7(18) . .
W2 O12 W5 138(2) . 2_996
W6 O13 Na1 167.0(17) . .
W5 O14 W1 138(2) . 2_996
W1 O15 W2 138(2) . .
W4 O16 W6 137(2) . .
W4 O17 W2 137(2) . .
W6 O18 W3 133(2) . 2_996
P1 O19 W3 123(2) . .
P1 O19 W4 123(2) . .
W3 O19 W4 95.3(14) . .
P1 O19 W2 120(2) . .
W3 O19 W2 94.7(14) . .
W4 O19 W2 93.9(14) . .
P1 O19' O20' 55.6(18) . .
P1 O19' W6 123(2) . .
O20' O19' W6 67.3(17) . .
P1 O19' W5 123(2) . .
O20' O19' W5 134(3) . .
W6 O19' W5 93.7(15) . .
P1 O19' W4 123(2) . .
O20' O19' W4 128(2) . .
W6 O19' W4 93.1(15) . .
W5 O19' W4 93.1(15) . .
P1 O20' O19' 54.3(18) . .
P1 O20' W6 123(2) . .
O19' O20' W6 68.4(18) . .
P1 O20' W1 124(2) . .
O19' O20' W1 131(2) . .
W6 O20' W1 94.5(13) . .
P1 O20' W3 120(2) . 2_996
O19' O20' W3 131(2) . 2_996
W6 O20' W3 93.8(13) . 2_996
W1 O20' W3 93.7(13) . 2_996
P1 O20 W1 122(2) . 2_996
P1 O20 W5 121(2) . .
W1 O20 W5 98.0(16) 2_996 .
P1 O20 W2 118(2) . 2_996
W1 O20 W2 96.2(14) 2_996 2_996
W5 O20 W2 96.3(15) . 2_996
N1 O22 Zn1 137(2) . .
N3 O23 Zn1 137(2) . .
N4 O24 Na1 132.1(19) . 1_544
N2 O25 Na1 128(2) . .
C5 N1 O22 120(3) . .
C5 N1 C1 119(3) . .
O22 N1 C1 120(3) . .
C9 N2 C8 123(4) . .
C9 N2 O25 119(3) . .
C8 N2 O25 119(4) . .
C15 N3 C11 121(3) . .
C15 N3 O23 120(3) . .
C11 N3 O23 119(3) . .
C18 N4 C19 124(3) . .
C18 N4 O24 118(3) . .
C19 N4 O24 118(3) . .
C2 C1 N1 119(3) . .
C2 C1 H1A 120.5 . .
N1 C1 H1A 120.5 . .
C1 C2 C3 124(4) . .
C1 C2 H2A 117.9 . .
C3 C2 H2A 117.9 . .
C4 C3 C2 115(3) . .
C4 C3 C6 125(3) . .
C2 C3 C6 120(3) . .
C3 C4 C5 124(4) . .
C3 C4 H4A 117.8 . .
C5 C4 H4A 117.8 . .
N1 C5 C4 118(4) . .
N1 C5 H5A 121.2 . .
C4 C5 H5A 121.2 . .
C7 C6 C10 113(4) . .
C7 C6 C3 127(4) . .
C10 C6 C3 119(3) . .
C6 C7 C8 124(5) . .
C6 C7 H7A 118.0 . .
C8 C7 H7A 118.0 . .
C7 C8 N2 118(5) . .
C7 C8 H8A 120.9 . .
N2 C8 H8A 120.9 . .
N2 C9 C10 115(3) . .
N2 C9 H9A 122.4 . .
C10 C9 H9A 122.4 . .
C6 C10 C9 126(4) . .
C6 C10 H10A 116.8 . .
C9 C10 H10A 116.8 . .
C12 C11 N3 119(3) . .
C12 C11 H11A 120.3 . .
N3 C11 H11A 120.3 . .
C11 C12 C13 123(3) . .
C11 C12 H12A 118.5 . .
C13 C12 H12A 118.5 . .
C14 C13 C12 116(3) . .
C14 C13 C16 117(3) . .
C12 C13 C16 126(3) . .
C13 C14 C15 119(3) . .
C13 C14 H14A 120.7 . .
C15 C14 H14A 120.7 . .
N3 C15 C14 122(3) . .
N3 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C20 C16 C13 128(3) . .
C20 C16 C17 114(3) . .
C13 C16 C17 117(3) . .
C18 C17 C16 119(3) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
N4 C18 C17 120(3) . .
N4 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C20 C19 N4 115(3) . .
C20 C19 H19A 122.6 . .
N4 C19 H19A 122.6 . .
C19 C20 C16 128(4) . .
C19 C20 H20A 116.1 . .
C16 C20 H20A 116.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O19' 1.57(4) .
P1 O19' 1.57(4) 2_996
P1 O20' 1.59(4) .
P1 O20' 1.59(4) 2_996
P1 O19 1.61(4) .
P1 O19 1.61(4) 2_996
P1 O20 1.69(4) 2_996
P1 O20 1.69(4) .
W1 O8 1.66(3) .
W1 O15 1.87(3) .
W1 O1 1.89(4) .
W1 O2 1.90(3) 2_996
W1 O14 1.93(3) 2_996
W1 O20 2.35(4) 2_996
W1 O20' 2.40(4) .
W2 O5 1.64(3) .
W2 O6 1.80(3) .
W2 O12 1.86(3) .
W2 O15 1.91(3) .
W2 O17 1.92(4) .
W2 O20 2.39(4) 2_996
W2 O19 2.43(4) .
W3 O3 1.65(3) .
W3 O2 1.90(3) .
W3 O11 1.92(3) .
W3 O18 1.96(4) 2_996
W3 O6 2.04(3) .
W3 O19 2.37(4) .
W3 O20' 2.44(4) 2_996
W4 O7 1.68(3) .
W4 O16 1.85(3) .
W4 O17 1.87(4) .
W4 O11 1.92(3) .
W4 O9 1.96(3) .
W4 O19 2.40(4) .
W4 O19' 2.44(4) .
W5 O4 1.69(2) .
W5 O9 1.82(3) .
W5 O10 1.86(3) .
W5 O14 1.88(3) .
W5 O12 1.92(3) 2_996
W5 O20 2.36(4) .
W5 O19' 2.43(4) .
W6 O13 1.71(3) .
W6 O18 1.89(4) .
W6 O1 1.92(3) .
W6 O16 1.94(3) .
W6 O10 1.95(3) .
W6 O20' 2.40(4) .
W6 O19' 2.42(4) .
Zn1 O23 2.04(3) .
Zn1 O23 2.04(3) 2_885
Zn1 O1W 2.06(3) 2_885
Zn1 O1W 2.06(3) .
Zn1 O22 2.13(3) .
Zn1 O22 2.13(3) 2_885
Na1 O26 2.040(14) .
Na1 O24 2.65(3) 1_566
Na1 O13 2.74(3) .
Na1 O2W 2.77(7) .
Na1 O25 2.88(3) .
Na1 O3 2.91(3) 1_565
O2 W1 1.90(3) 2_996
O3 Na1 2.91(3) 1_545
O12 W5 1.92(3) 2_996
O14 W1 1.93(3) 2_996
O18 W3 1.96(4) 2_996
O19' O20' 1.81(6) .
O20' W3 2.44(4) 2_996
O20 W1 2.35(4) 2_996
O20 W2 2.39(4) 2_996
O22 N1 1.35(4) .
O23 N3 1.39(4) .
O24 N4 1.42(3) .
O24 Na1 2.65(3) 1_544
O25 N2 1.38(4) .
N1 C5 1.35(6) .
N1 C1 1.39(5) .
N2 C9 1.32(5) .
N2 C8 1.37(6) .
N3 C15 1.31(5) .
N3 C11 1.36(4) .
N4 C18 1.30(4) .
N4 C19 1.38(4) .
C1 C2 1.35(6) .
C1 H1A 0.9300 .
C2 C3 1.35(5) .
C2 H2A 0.9300 .
C3 C4 1.34(6) .
C3 C6 1.46(5) .
C4 C5 1.39(6) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.35(6) .
C6 C10 1.36(5) .
C7 C8 1.36(7) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.39(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.34(5) .
C11 H11A 0.9300 .
C12 C13 1.42(5) .
C12 H12A 0.9300 .
C13 C14 1.39(5) .
C13 C16 1.43(4) .
C14 C15 1.42(5) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C20 1.35(5) .
C16 C17 1.44(5) .
C17 C18 1.36(5) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.30(5) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
