#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:14:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179959 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/53/7025303.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_7025303
loop_
_publ_author_name
'Zhang, Yi'
'Zhang, Ling'
'Hao, Zhaomin'
'Luo, Fang'
_publ_section_title
;
 Controlling the synthesis of novel chiral polyoxometalate-based compounds
 and racemic compounds from the same system.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7012
_journal_page_last               7016
_journal_paper_doi               10.1039/b926777h
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_sum            'C12 H62 Cu3 N12 Na O46 P W11'
_chemical_formula_weight         3377.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                101.7840(10)
_cell_angle_beta                 110.5730(10)
_cell_angle_gamma                108.7010(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2502(9)
_cell_length_b                   12.3024(9)
_cell_length_c                   12.8371(17)
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      1.87
_cell_volume                     1471.6(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8565
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    22.600
_exptl_absorpt_correction_T_max  0.0931
_exptl_absorpt_correction_T_min  0.0705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1513
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.343
_refine_diff_density_min         -3.969
_refine_diff_density_rms         0.451
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0430
_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)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                6748
_reflns_number_total             7152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926777h.txt
_cod_data_source_block           715821
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1471.5(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7025303
loop_
_symmetry_equiv_pos_as_xyz
'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
W1 W 0.59730(9) 0.89503(8) 0.33842(8) 0.0176(2) Uani 1 1 d .
W2 W 0.43672(10) 0.30628(9) 0.36854(8) 0.0187(2) Uani 1 1 d .
W3 W 0.43045(9) 0.54711(9) 0.59471(8) 0.0193(2) Uani 1 1 d .
W4 W 0.20059(9) 0.35085(9) 0.14332(8) 0.0220(2) Uani 1 1 d .
W5 W 0.85573(9) 0.63002(8) 0.37726(8) 0.0163(2) Uani 1 1 d .
W6 W 0.50801(9) 0.83168(9) 0.58130(8) 0.0187(2) Uani 1 1 d .
W7 W 0.52094(9) 0.36735(8) 0.15071(7) 0.0180(2) Uani 1 1 d .
W8 W 0.28398(9) 0.65527(9) 0.12569(8) 0.0210(2) Uani 1 1 d .
W9 W 0.77154(9) 0.56612(8) 0.59448(7) 0.0170(2) Uani 1 1 d .
W10 W 0.84873(8) 0.85147(8) 0.58140(7) 0.0173(2) Uani 1 1 d .
W11 W 0.60505(9) 0.67922(8) 0.13250(7) 0.0167(2) Uani 1 1 d .
P1 P 0.5226(6) 0.6087(6) 0.3689(5) 0.0129(10) Uani 1 1 d .
Na1 Na 0.1966(9) 0.5968(8) 0.3735(8) 0.0127(17) Uani 1 1 d U
O1 O 0.9959(16) 0.6240(17) 0.3514(17) 0.032(4) Uani 1 1 d .
O2 O 0.2194(16) 0.6638(15) 0.2323(14) 0.023(3) Uani 1 1 d .
O3 O 0.4518(15) 0.4712(13) 0.2917(15) 0.022(3) Uani 1 1 d .
O4 O 0.4180(16) 0.8327(14) 0.2152(14) 0.024(3) Uani 1 1 d U
O5 O 0.5323(16) 0.8839(14) 0.4527(14) 0.022(3) Uani 1 1 d U
O6 O 0.4538(15) 0.6366(13) 0.4488(13) 0.018(3) Uani 1 1 d U
O7 O 0.8821(16) 0.5699(14) 0.5070(13) 0.020(3) Uani 1 1 d .
O8 O 0.6829(14) 0.6464(13) 0.4429(13) 0.019(3) Uani 1 1 d .
O9 O 0.4226(17) 0.6545(15) 0.0542(14) 0.026(3) Uani 1 1 d U
O10 O 0.1536(19) 0.4204(17) 0.2442(17) 0.036(4) Uani 1 1 d .
O11 O 0.6340(15) 0.4133(13) 0.4720(13) 0.018(3) Uani 1 1 d U
O12 O 0.7069(16) 0.4731(16) 0.2720(15) 0.024(3) Uani 1 1 d .
O13 O 0.441(2) 0.5035(17) 0.7165(16) 0.036(4) Uani 1 1 d .
O14 O 0.5636(18) 0.9665(16) 0.6939(15) 0.031(4) Uani 1 1 d U
O15 O 0.2640(15) 0.2568(14) 0.2467(13) 0.019(3) Uani 1 1 d U
O16 O 0.7079(16) 0.8502(14) 0.6216(13) 0.020(3) Uani 1 1 d .
O17 O 0.3288(16) 0.3060(14) 0.0712(14) 0.023(3) Uani 1 1 d U
O18 O 0.2391(17) 0.4847(16) 0.0867(14) 0.027(4) Uani 1 1 d .
O19 O 0.8836(18) 0.7428(15) 0.6657(15) 0.029(4) Uani 1 1 d .
O20 O 0.8599(17) 0.5223(15) 0.7017(14) 0.022(3) Uani 1 1 d U
O21 O 0.5413(17) 0.5078(15) 0.1029(14) 0.023(3) Uani 1 1 d U
O22 O 0.5058(15) 0.2753(14) 0.2520(13) 0.019(3) Uani 1 1 d U
O23 O 0.155(2) 0.6597(19) 0.0079(17) 0.040(5) Uani 1 1 d .
O24 O 0.5134(14) 0.6798(13) 0.2849(12) 0.014(3) Uani 1 1 d U
O25 O 0.6349(16) 0.5848(14) 0.6357(13) 0.021(3) Uani 1 1 d .
O26 O 0.7704(15) 0.6887(14) 0.2600(13) 0.019(3) Uani 1 1 d U
O27 O 0.6636(15) 0.6939(15) 0.0291(12) 0.018(3) Uani 1 1 d .
O28 O 0.7640(14) 0.8943(13) 0.4516(12) 0.016(3) Uani 1 1 d U
O29 O 0.2528(17) 0.5207(17) 0.5234(16) 0.034(4) Uani 1 1 d .
O30 O 0.5009(15) 0.7219(15) 0.6666(13) 0.021(3) Uani 1 1 d .
O31 O 0.3280(16) 0.7834(15) 0.5105(15) 0.028(4) Uani 1 1 d .
O32 O 0.0436(18) 0.2411(18) 0.0300(17) 0.037(5) Uani 1 1 d .
O33 O 0.9387(15) 0.7904(13) 0.4928(12) 0.016(3) Uani 1 1 d U
O34 O 0.5525(16) 0.2787(14) 0.0538(14) 0.023(3) Uani 1 1 d U
O35 O 0.6629(16) 0.8446(13) 0.2240(14) 0.019(3) Uani 1 1 d .
O36 O 0.9886(16) 0.9898(16) 0.6792(16) 0.029(4) Uani 1 1 d .
O37 O 0.4015(16) 0.3994(14) 0.4796(13) 0.021(3) Uani 1 1 d .
O38 O 0.4202(19) 0.1793(17) 0.4044(16) 0.034(4) Uani 1 1 d U
O39 O 0.6493(19) 1.0471(15) 0.3589(14) 0.029(4) Uani 1 1 d .
Cu1 Cu 0.3508(3) 0.9903(3) 0.7694(3) 0.0312(7) Uani 1 1 d .
Cu2 Cu 0.8699(3) 0.7174(3) 0.9888(3) 0.0306(7) Uani 1 1 d .
Cu3 Cu 0.9169(3) 0.2616(3) 0.5142(3) 0.0311(7) Uani 1 1 d .
N1 N 0.467(2) 1.162(2) 0.797(2) 0.034(5) Uani 1 1 d .
H1C H 0.4464 1.2124 0.8426 0.041 Uiso 1 1 calc R
H1D H 0.5579 1.1793 0.8378 0.041 Uiso 1 1 calc R
N2 N 1.020(2) 0.222(2) 0.421(2) 0.042(6) Uani 1 1 d .
H2C H 1.1042 0.2850 0.4483 0.051 Uiso 1 1 calc R
H2D H 1.0327 0.1544 0.4273 0.051 Uiso 1 1 calc R
N3 N 1.021(3) 0.233(2) 0.659(2) 0.047(7) Uani 1 1 d .
H3A H 1.0061 0.1536 0.6405 0.056 Uiso 1 1 calc R
H3B H 1.1133 0.2799 0.6900 0.056 Uiso 1 1 calc R
N4 N 0.781(2) 0.256(2) 0.586(2) 0.034(5) Uani 1 1 d .
H4C H 0.7838 0.3309 0.6103 0.041 Uiso 1 1 calc R
H4D H 0.6931 0.2038 0.5307 0.041 Uiso 1 1 calc R
N5 N 0.244(2) 0.987(2) 0.6062(18) 0.030(5) Uani 1 1 d .
H5A H 0.2635 0.9433 0.5539 0.035 Uiso 1 1 calc R
H5B H 0.1516 0.9504 0.5833 0.035 Uiso 1 1 calc R
N6 N 0.748(2) 0.545(2) 0.8793(18) 0.034(5) Uani 1 1 d U
H6C H 0.6596 0.5363 0.8408 0.041 Uiso 1 1 calc R
H6D H 0.7779 0.5269 0.8245 0.041 Uiso 1 1 calc R
N7 N 0.809(3) 0.290(2) 0.373(2) 0.038(6) Uani 1 1 d U
H7A H 0.7213 0.2281 0.3332 0.046 Uiso 1 1 calc R
H7B H 0.8013 0.3603 0.3960 0.046 Uiso 1 1 calc R
N8 N 0.240(3) 0.810(2) 0.730(2) 0.052(7) Uani 1 1 d .
H8A H 0.1475 0.7914 0.7019 0.063 Uiso 1 1 calc R
H8B H 0.2523 0.7646 0.6736 0.063 Uiso 1 1 calc R
N9 N 0.472(3) 0.988(2) 0.923(2) 0.047(6) Uani 1 1 d .
H9A H 0.5632 1.0339 0.9443 0.057 Uiso 1 1 calc R
H9B H 0.4515 1.0190 0.9807 0.057 Uiso 1 1 calc R
N10 N 0.936(2) 0.6447(17) 1.1061(17) 0.024(5) Uani 1 1 d .
H10C H 1.0304 0.6742 1.1377 0.029 Uiso 1 1 calc R
H10D H 0.9134 0.6654 1.1653 0.029 Uiso 1 1 calc R
N11 N 0.804(3) 0.794(2) 0.870(2) 0.053(7) Uani 1 1 d .
H11C H 0.8201 0.7681 0.8077 0.064 Uiso 1 1 calc R
H11D H 0.7111 0.7704 0.8432 0.064 Uiso 1 1 calc R
N12 N 1.012(4) 0.887(4) 1.097(4) 0.095(10) Uani 1 1 d U
H12C H 1.0047 0.9052 1.1658 0.114 Uiso 1 1 calc R
H12D H 1.0990 0.8926 1.1146 0.114 Uiso 1 1 calc R
C1 C 0.874(4) 0.296(3) 0.295(3) 0.052(9) Uani 1 1 d .
H1A H 0.9504 0.3763 0.3234 0.062 Uiso 1 1 calc R
H1B H 0.8064 0.2789 0.2150 0.062 Uiso 1 1 calc R
C2 C 0.443(3) 1.186(2) 0.685(2) 0.034(6) Uani 1 1 d .
H2A H 0.4950 1.1579 0.6480 0.041 Uiso 1 1 calc R
H2B H 0.4719 1.2735 0.6991 0.041 Uiso 1 1 calc R
C4 C 0.817(3) 0.216(3) 0.686(3) 0.044(7) Uani 1 1 d .
H4A H 0.7748 0.1269 0.6588 0.053 Uiso 1 1 calc R
H4B H 0.7843 0.2471 0.7403 0.053 Uiso 1 1 calc R
C6 C 0.286(3) 1.114(3) 0.608(3) 0.042(7) Uani 1 1 d .
H6A H 0.2364 1.1516 0.6395 0.050 Uiso 1 1 calc R
H6B H 0.2618 1.1138 0.5273 0.050 Uiso 1 1 calc R
C10 C 0.448(5) 0.857(4) 0.909(4) 0.080(12) Uani 1 1 d U
H10A H 0.4809 0.8478 0.9863 0.096 Uiso 1 1 calc R
H10B H 0.4965 0.8302 0.8672 0.096 Uiso 1 1 calc R
C11 C 0.747(5) 0.458(4) 0.940(4) 0.071(11) Uani 1 1 d U
H11A H 0.7405 0.3838 0.8906 0.085 Uiso 1 1 calc R
H11B H 0.6657 0.4371 0.9561 0.085 Uiso 1 1 calc R
C12 C 0.288(4) 0.783(4) 0.836(4) 0.067(10) Uani 1 1 d U
H12A H 0.2634 0.6960 0.8161 0.080 Uiso 1 1 calc R
H12B H 0.2422 0.8044 0.8837 0.080 Uiso 1 1 calc R
C13 C 0.874(3) 0.513(3) 1.051(4) 0.066(11) Uani 1 1 d .
H13A H 0.9430 0.4892 1.0366 0.080 Uiso 1 1 calc R
H13B H 0.8538 0.4772 1.1071 0.080 Uiso 1 1 calc R
C17 C 0.970(4) 0.264(4) 0.745(3) 0.058(9) Uani 1 1 d .
H17A H 1.0107 0.3523 0.7829 0.069 Uiso 1 1 calc R
H17B H 0.9977 0.2292 0.8056 0.069 Uiso 1 1 calc R
C22 C 0.986(6) 0.967(5) 1.040(6) 0.108(12) Uani 1 1 d U
H22A H 0.9734 1.0254 1.0924 0.129 Uiso 1 1 calc R
H22B H 1.0735 1.0120 1.0380 0.129 Uiso 1 1 calc R
C23 C 0.881(6) 0.933(5) 0.927(5) 0.098(15) Uani 1 1 d U
H23A H 0.9212 0.9658 0.8787 0.117 Uiso 1 1 calc R
H23B H 0.8157 0.9668 0.9324 0.117 Uiso 1 1 calc R
C40 C 0.928(3) 0.200(3) 0.296(3) 0.046(7) Uani 1 1 d U
H40A H 0.8509 0.1189 0.2599 0.055 Uiso 1 1 calc R
H40B H 0.9817 0.2044 0.2504 0.055 Uiso 1 1 calc R
O1W O 1.0681(18) 0.4699(18) 0.6162(16) 0.037(5) Uani 1 1 d .
O2W O 0.326(3) 0.366(2) 0.8342(19) 0.065(7) Uani 1 1 d .
O3W O 0.993(2) -0.0408(19) 0.338(2) 0.058(6) Uani 1 1 d .
O4W O 0.229(2) 0.918(2) 0.343(2) 0.045(5) Uani 1 1 d .
O5W O 0.747(2) 1.150(2) 0.929(2) 0.069(7) Uani 1 1 d .
O6W O 0.237(2) 1.069(3) 0.875(2) 0.069(8) Uani 1 1 d .
O7W O 0.356(3) 1.006(3) 1.114(3) 0.082(8) Uani 1 1 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 0.0000 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'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 '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_
_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
O39 W1 O4 99.5(8) . .
O39 W1 O5 101.2(7) . .
O4 W1 O5 93.1(7) . .
O39 W1 O28 102.0(7) . .
O4 W1 O28 158.3(6) . .
O5 W1 O28 85.4(6) . .
O39 W1 O35 100.7(7) . .
O4 W1 O35 89.6(7) . .
O5 W1 O35 157.1(7) . .
O28 W1 O35 83.8(6) . .
O39 W1 O24 173.0(6) . .
O4 W1 O24 75.4(6) . .
O5 W1 O24 83.9(6) . .
O28 W1 O24 82.9(6) . .
O35 W1 O24 74.8(5) . .
O38 W2 O15 102.2(8) . .
O38 W2 O37 102.5(8) . .
O15 W2 O37 93.7(6) . .
O38 W2 O22 99.4(8) . .
O15 W2 O22 88.8(6) . .
O37 W2 O22 156.9(6) . .
O38 W2 O11 101.2(8) . .
O15 W2 O11 156.1(6) . .
O37 W2 O11 86.0(6) . .
O22 W2 O11 82.6(6) . .
O38 W2 O3 172.6(7) . .
O15 W2 O3 73.9(6) . .
O37 W2 O3 84.1(6) . .
O22 W2 O3 74.5(6) . .
O11 W2 O3 82.3(6) . .
O13 W3 O29 103.1(9) . .
O13 W3 O30 100.8(7) . .
O29 W3 O30 95.1(8) . .
O13 W3 O37 102.0(8) . .
O29 W3 O37 93.1(8) . .
O30 W3 O37 153.4(6) . .
O13 W3 O25 92.3(8) . .
O29 W3 O25 164.4(7) . .
O30 W3 O25 84.3(6) . .
O37 W3 O25 81.1(6) . .
O13 W3 O6 170.2(7) . .
O29 W3 O6 84.4(7) . .
O30 W3 O6 71.9(5) . .
O37 W3 O6 83.8(6) . .
O25 W3 O6 80.6(6) . .
O13 W3 Na1 139.1(7) . .
O29 W3 Na1 36.8(6) . .
O30 W3 Na1 80.9(5) . .
O37 W3 Na1 90.8(5) . .
O25 W3 Na1 128.2(4) . .
O6 W3 Na1 47.7(4) . .
O32 W4 O10 103.7(9) . .
O32 W4 O18 103.3(8) . .
O10 W4 O18 94.2(8) . .
O32 W4 O15 102.8(8) . .
O10 W4 O15 90.7(8) . .
O18 W4 O15 151.5(6) . .
O32 W4 O17 96.4(8) . .
O10 W4 O17 159.7(8) . .
O18 W4 O17 83.7(7) . .
O15 W4 O17 82.1(6) . .
O32 W4 O3 165.0(8) . .
O10 W4 O3 89.2(7) . .
O18 W4 O3 82.9(6) . .
O15 W4 O3 69.1(5) . .
O17 W4 O3 70.5(6) . .
O1 W5 O26 102.4(7) . .
O1 W5 O33 102.2(8) . .
O26 W5 O33 88.9(6) . .
O1 W5 O12 102.4(8) . .
O26 W5 O12 85.2(6) . .
O33 W5 O12 155.5(6) . .
O1 W5 O7 99.7(7) . .
O26 W5 O7 157.9(6) . .
O33 W5 O7 87.3(6) . .
O12 W5 O7 89.3(7) . .
O1 W5 O8 171.8(7) . .
O26 W5 O8 84.4(6) . .
O33 W5 O8 73.1(5) . .
O12 W5 O8 82.6(6) . .
O7 W5 O8 73.7(6) . .
O14 W6 O31 102.8(8) . .
O14 W6 O30 100.0(7) . .
O31 W6 O30 95.0(7) . .
O14 W6 O5 104.2(7) . .
O31 W6 O5 92.2(7) . .
O30 W6 O5 152.5(6) . .
O14 W6 O16 93.4(7) . .
O31 W6 O16 163.4(7) . .
O30 W6 O16 85.6(6) . .
O5 W6 O16 80.2(6) . .
O14 W6 O6 170.9(7) . .
O31 W6 O6 83.4(7) . .
O30 W6 O6 72.6(6) . .
O5 W6 O6 81.9(6) . .
O16 W6 O6 81.0(5) . .
O14 W6 Na1 137.1(6) . .
O31 W6 Na1 35.0(6) . .
O30 W6 Na1 82.4(5) . .
O5 W6 Na1 88.6(5) . .
O16 W6 Na1 129.4(4) . .
O6 W6 Na1 48.5(4) . .
O34 W7 O17 100.8(7) . .
O34 W7 O12 101.3(7) . .
O17 W7 O12 157.8(7) . .
O34 W7 O22 100.8(7) . .
O17 W7 O22 90.6(7) . .
O12 W7 O22 87.2(7) . .
O34 W7 O21 102.0(7) . .
O17 W7 O21 90.6(7) . .
O12 W7 O21 82.9(7) . .
O22 W7 O21 156.4(6) . .
O34 W7 O3 172.3(6) . .
O17 W7 O3 74.7(6) . .
O12 W7 O3 83.6(6) . .
O22 W7 O3 73.2(6) . .
O21 W7 O3 84.4(6) . .
O23 W8 O2 101.9(8) . .
O23 W8 O18 103.4(8) . .
O2 W8 O18 95.1(7) . .
O23 W8 O4 103.0(8) . .
O2 W8 O4 88.4(7) . .
O18 W8 O4 152.0(7) . .
O23 W8 O9 98.6(8) . .
O2 W8 O9 159.2(7) . .
O18 W8 O9 83.4(6) . .
O4 W8 O9 83.7(6) . .
O20 W9 O25 103.1(7) . .
O20 W9 O11 102.6(7) . .
O25 W9 O11 89.7(6) . .
O20 W9 O19 100.1(8) . .
O25 W9 O19 89.9(7) . .
O11 W9 O19 156.8(7) . .
O20 W9 O7 98.4(7) . .
O25 W9 O7 158.4(7) . .
O11 W9 O7 87.1(6) . .
O19 W9 O7 84.8(7) . .
O20 W9 O8 170.5(6) . .
O25 W9 O8 84.7(6) . .
O11 W9 O8 82.5(6) . .
O19 W9 O8 74.3(6) . .
O7 W9 O8 73.7(6) . .
O36 W10 O16 104.0(7) . .
O36 W10 O28 101.7(8) . .
O16 W10 O28 88.5(6) . .
O36 W10 O19 101.1(8) . .
O16 W10 O19 90.7(7) . .
O28 W10 O19 156.7(7) . .
O36 W10 O33 98.8(7) . .
O16 W10 O33 157.2(6) . .
O28 W10 O33 86.7(6) . .
O19 W10 O33 85.0(7) . .
O36 W10 O8 170.2(7) . .
O16 W10 O8 84.9(6) . .
O28 W10 O8 82.4(6) . .
O19 W10 O8 74.3(6) . .
O33 W10 O8 72.4(5) . .
O27 W11 O9 102.3(7) . .
O27 W11 O35 102.4(7) . .
O9 W11 O35 92.7(7) . .
O27 W11 O21 102.0(7) . .
O9 W11 O21 89.1(7) . .
O35 W11 O21 154.5(7) . .
O27 W11 O26 100.5(6) . .
O9 W11 O26 157.0(6) . .
O35 W11 O26 85.6(7) . .
O21 W11 O26 82.9(7) . .
O27 W11 O24 173.1(7) . .
O9 W11 O24 74.6(6) . .
O35 W11 O24 71.9(5) . .
O21 W11 O24 84.2(6) . .
O26 W11 O24 83.1(5) . .
O24 P1 O6 111.7(9) . .
O24 P1 O3 107.3(9) . .
O6 P1 O3 111.6(9) . .
O24 P1 O8 105.8(9) . .
O6 P1 O8 112.0(9) . .
O3 P1 O8 108.1(9) . .
O2 Na1 O31 91.9(7) . .
O2 Na1 O10 81.5(7) . .
O31 Na1 O10 155.9(7) . .
O2 Na1 O29 156.9(7) . .
O31 Na1 O29 87.9(7) . .
O10 Na1 O29 89.3(8) . .
O2 Na1 O1 95.2(7) . 1_455
O31 Na1 O1 90.1(7) . 1_455
O10 Na1 O1 113.5(8) . 1_455
O29 Na1 O1 107.9(7) . 1_455
O2 Na1 O6 86.3(6) . .
O31 Na1 O6 71.1(6) . .
O10 Na1 O6 85.3(6) . .
O29 Na1 O6 71.8(6) . .
O1 Na1 O6 161.3(7) 1_455 .
O2 Na1 W6 90.8(5) . .
O31 Na1 W6 26.6(4) . .
O10 Na1 W6 129.7(5) . .
O29 Na1 W6 78.7(5) . .
O1 Na1 W6 116.7(6) 1_455 .
O6 Na1 W6 44.5(4) . .
O2 Na1 W3 130.4(5) . .
O31 Na1 W3 77.7(5) . .
O10 Na1 W3 88.9(6) . .
O29 Na1 W3 27.5(4) . .
O1 Na1 W3 132.6(5) 1_455 .
O6 Na1 W3 44.3(4) . .
W6 Na1 W3 59.29(15) . .
W5 O1 Na1 160.4(10) . 1_655
W8 O2 Na1 145.1(10) . .
P1 O3 W2 124.8(9) . .
P1 O3 W4 126.1(9) . .
W2 O3 W4 89.4(4) . .
P1 O3 W7 127.0(8) . .
W2 O3 W7 87.7(5) . .
W4 O3 W7 89.7(5) . .
W1 O4 W8 126.7(9) . .
W1 O5 W6 156.3(9) . .
P1 O6 W6 127.8(8) . .
P1 O6 W3 126.7(9) . .
W6 O6 W3 89.8(5) . .
P1 O6 Na1 124.8(8) . .
W6 O6 Na1 87.0(5) . .
W3 O6 Na1 88.0(5) . .
W5 O7 W9 123.1(8) . .
P1 O8 W9 123.0(9) . .
P1 O8 W10 123.4(8) . .
W9 O8 W10 89.3(5) . .
P1 O8 W5 130.1(8) . .
W9 O8 W5 89.5(5) . .
W10 O8 W5 89.9(5) . .
W11 O9 W8 127.4(9) . .
W4 O10 Na1 146.0(10) . .
W9 O11 W2 147.9(8) . .
W5 O12 W7 153.3(9) . .
W2 O15 W4 127.6(8) . .
W10 O16 W6 152.5(9) . .
W7 O17 W4 125.1(8) . .
W8 O18 W4 143.9(9) . .
W10 O19 W9 122.0(9) . .
W11 O21 W7 153.7(9) . .
W7 O22 W2 124.1(8) . .
P1 O24 W1 126.8(8) . .
P1 O24 W11 128.5(8) . .
W1 O24 W11 88.1(4) . .
W9 O25 W3 151.1(8) . .
W5 O26 W11 151.1(8) . .
W10 O28 W1 148.9(8) . .
W3 O29 Na1 115.6(8) . .
W6 O30 W3 124.3(7) . .
W6 O31 Na1 118.4(9) . .
W5 O33 W10 124.5(7) . .
W11 O35 W1 124.3(7) . .
W2 O37 W3 156.2(9) . .
N1 Cu1 N9 96.1(10) . .
N1 Cu1 N5 83.5(9) . .
N9 Cu1 N5 172.5(10) . .
N1 Cu1 N8 174.4(10) . .
N9 Cu1 N8 85.4(11) . .
N5 Cu1 N8 94.3(11) . .
N1 Cu1 O6W 87.6(10) . .
N9 Cu1 O6W 86.2(10) . .
N5 Cu1 O6W 101.3(9) . .
N8 Cu1 O6W 97.8(11) . .
N10 Cu2 N6 84.6(8) . .
N10 Cu2 N12 93.1(14) . .
N6 Cu2 N12 172.9(14) . .
N10 Cu2 N11 179.3(10) . .
N6 Cu2 N11 96.1(10) . .
N12 Cu2 N11 86.2(15) . .
N7 Cu3 N3 177.8(11) . .
N7 Cu3 N2 84.3(10) . .
N3 Cu3 N2 97.9(12) . .
N7 Cu3 N4 95.3(10) . .
N3 Cu3 N4 82.5(11) . .
N2 Cu3 N4 165.6(9) . .
N7 Cu3 O1W 93.1(9) . .
N3 Cu3 O1W 87.3(9) . .
N2 Cu3 O1W 97.2(8) . .
N4 Cu3 O1W 97.1(8) . .
C2 N1 Cu1 112.6(16) . .
C2 N1 H1C 109.1 . .
Cu1 N1 H1C 109.1 . .
C2 N1 H1D 109.1 . .
Cu1 N1 H1D 109.1 . .
H1C N1 H1D 107.8 . .
C40 N2 Cu3 105.4(17) . .
C40 N2 H2C 110.7 . .
Cu3 N2 H2C 110.7 . .
C40 N2 H2D 110.7 . .
Cu3 N2 H2D 110.7 . .
H2C N2 H2D 108.8 . .
C17 N3 Cu3 108(2) . .
C17 N3 H3A 110.1 . .
Cu3 N3 H3A 110.1 . .
C17 N3 H3B 110.1 . .
Cu3 N3 H3B 110.1 . .
H3A N3 H3B 108.4 . .
C4 N4 Cu3 110.6(17) . .
C4 N4 H4C 109.5 . .
Cu3 N4 H4C 109.5 . .
C4 N4 H4D 109.5 . .
Cu3 N4 H4D 109.5 . .
H4C N4 H4D 108.1 . .
C6 N5 Cu1 109.0(16) . .
C6 N5 H5A 109.9 . .
Cu1 N5 H5A 109.9 . .
C6 N5 H5B 109.9 . .
Cu1 N5 H5B 109.9 . .
H5A N5 H5B 108.3 . .
C11 N6 Cu2 113(2) . .
C11 N6 H6C 109.0 . .
Cu2 N6 H6C 109.0 . .
C11 N6 H6D 109.0 . .
Cu2 N6 H6D 109.0 . .
H6C N6 H6D 107.8 . .
C1 N7 Cu3 111(2) . .
C1 N7 H7A 109.4 . .
Cu3 N7 H7A 109.4 . .
C1 N7 H7B 109.4 . .
Cu3 N7 H7B 109.4 . .
H7A N7 H7B 108.0 . .
C12 N8 Cu1 108(2) . .
C12 N8 H8A 110.1 . .
Cu1 N8 H8A 110.1 . .
C12 N8 H8B 110.1 . .
Cu1 N8 H8B 110.1 . .
H8A N8 H8B 108.4 . .
C10 N9 Cu1 109(2) . .
C10 N9 H9A 110.0 . .
Cu1 N9 H9A 110.0 . .
C10 N9 H9B 110.0 . .
Cu1 N9 H9B 110.0 . .
H9A N9 H9B 108.3 . .
C13 N10 Cu2 110.3(19) . .
C13 N10 H10C 109.6 . .
Cu2 N10 H10C 109.6 . .
C13 N10 H10D 109.6 . .
Cu2 N10 H10D 109.6 . .
H10C N10 H10D 108.1 . .
C23 N11 Cu2 110(2) . .
C23 N11 H11C 109.7 . .
Cu2 N11 H11C 109.7 . .
C23 N11 H11D 109.7 . .
Cu2 N11 H11D 109.7 . .
H11C N11 H11D 108.2 . .
C22 N12 Cu2 108(4) . .
C22 N12 H12C 110.2 . .
Cu2 N12 H12C 110.2 . .
C22 N12 H12D 110.2 . .
Cu2 N12 H12D 110.2 . .
H12C N12 H12D 108.5 . .
N7 C1 C40 106(2) . .
N7 C1 H1A 110.5 . .
C40 C1 H1A 110.5 . .
N7 C1 H1B 110.5 . .
C40 C1 H1B 110.5 . .
H1A C1 H1B 108.7 . .
N1 C2 C6 104(2) . .
N1 C2 H2A 111.0 . .
C6 C2 H2A 111.0 . .
N1 C2 H2B 111.0 . .
C6 C2 H2B 111.0 . .
H2A C2 H2B 109.0 . .
N4 C4 C17 107(3) . .
N4 C4 H4A 110.3 . .
C17 C4 H4A 110.3 . .
N4 C4 H4B 110.3 . .
C17 C4 H4B 110.3 . .
H4A C4 H4B 108.5 . .
N5 C6 C2 109(2) . .
N5 C6 H6A 109.9 . .
C2 C6 H6A 109.9 . .
N5 C6 H6B 109.9 . .
C2 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
N9 C10 C12 104(3) . .
N9 C10 H10A 110.9 . .
C12 C10 H10A 110.9 . .
N9 C10 H10B 110.9 . .
C12 C10 H10B 110.9 . .
H10A C10 H10B 109.0 . .
N6 C11 C13 109(3) . .
N6 C11 H11A 109.8 . .
C13 C11 H11A 109.8 . .
N6 C11 H11B 109.8 . .
C13 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
N8 C12 C10 110(3) . .
N8 C12 H12A 109.6 . .
C10 C12 H12A 109.6 . .
N8 C12 H12B 109.6 . .
C10 C12 H12B 109.6 . .
H12A C12 H12B 108.2 . .
C11 C13 N10 116(3) . .
C11 C13 H13A 108.2 . .
N10 C13 H13A 108.2 . .
C11 C13 H13B 108.2 . .
N10 C13 H13B 108.2 . .
H13A C13 H13B 107.4 . .
N3 C17 C4 110(3) . .
N3 C17 H17A 109.6 . .
C4 C17 H17A 109.6 . .
N3 C17 H17B 109.6 . .
C4 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
C23 C22 N12 125(5) . .
C23 C22 H22A 106.0 . .
N12 C22 H22A 106.0 . .
C23 C22 H22B 106.0 . .
N12 C22 H22B 106.0 . .
H22A C22 H22B 106.3 . .
C22 C23 N11 110(5) . .
C22 C23 H23A 109.7 . .
N11 C23 H23A 109.7 . .
C22 C23 H23B 109.7 . .
N11 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
N2 C40 C1 109(3) . .
N2 C40 H40A 110.0 . .
C1 C40 H40A 110.0 . .
N2 C40 H40B 110.0 . .
C1 C40 H40B 110.0 . .
H40A C40 H40B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O39 1.703(17) .
W1 O4 1.852(16) .
W1 O5 1.865(15) .
W1 O28 1.931(15) .
W1 O35 1.942(14) .
W1 O24 2.360(14) .
W2 O38 1.689(19) .
W2 O15 1.819(15) .
W2 O37 1.877(15) .
W2 O22 1.939(14) .
W2 O11 1.940(14) .
W2 O3 2.416(15) .
W3 O13 1.731(19) .
W3 O29 1.765(17) .
W3 O30 1.920(16) .
W3 O37 1.944(15) .
W3 O25 2.037(15) .
W3 O6 2.406(15) .
W3 Na1 3.442(9) .
W4 O32 1.709(17) .
W4 O10 1.734(18) .
W4 O18 1.918(17) .
W4 O15 2.025(16) .
W4 O17 2.117(15) .
W4 O3 2.487(15) .
W5 O1 1.742(15) .
W5 O26 1.893(16) .
W5 O33 1.902(14) .
W5 O12 1.905(17) .
W5 O7 1.924(16) .
W5 O8 2.421(14) .
W6 O14 1.717(17) .
W6 O31 1.730(16) .
W6 O30 1.905(16) .
W6 O5 1.963(15) .
W6 O16 2.045(15) .
W6 O6 2.385(15) .
W6 Na1 3.396(9) .
W7 O34 1.693(15) .
W7 O17 1.836(16) .
W7 O12 1.906(16) .
W7 O22 1.907(15) .
W7 O21 1.922(16) .
W7 O3 2.489(15) .
W8 O23 1.71(2) .
W8 O2 1.760(16) .
W8 O18 1.904(18) .
W8 O4 2.001(16) .
W8 O9 2.070(15) .
W9 O20 1.692(17) .
W9 O25 1.856(14) .
W9 O11 1.902(14) .
W9 O19 1.941(16) .
W9 O7 1.943(15) .
W9 O8 2.410(16) .
W10 O36 1.723(17) .
W10 O16 1.828(14) .
W10 O28 1.879(15) .
W10 O19 1.935(17) .
W10 O33 1.957(14) .
W10 O8 2.414(14) .
W11 O27 1.693(13) .
W11 O9 1.828(17) .
W11 O35 1.891(14) .
W11 O21 1.902(16) .
W11 O26 1.948(15) .
W11 O24 2.511(13) .
P1 O24 1.518(16) .
P1 O6 1.535(15) .
P1 O3 1.541(16) .
P1 O8 1.565(15) .
Na1 O2 2.199(18) .
Na1 O31 2.213(19) .
Na1 O10 2.23(2) .
Na1 O29 2.29(2) .
Na1 O1 2.315(17) 1_455
Na1 O6 2.545(17) .
O1 Na1 2.315(17) 1_655
Cu1 N1 1.97(2) .
Cu1 N9 1.98(3) .
Cu1 N5 2.00(2) .
Cu1 N8 2.02(2) .
Cu1 O6W 2.43(2) .
Cu2 N10 1.95(2) .
Cu2 N6 1.98(2) .
Cu2 N12 1.99(4) .
Cu2 N11 2.00(3) .
Cu3 N7 1.97(3) .
Cu3 N3 1.99(3) .
Cu3 N2 2.03(2) .
Cu3 N4 2.04(2) .
Cu3 O1W 2.333(19) .
N1 C2 1.48(3) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C40 1.48(4) .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 C17 1.45(4) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 C4 1.43(4) .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 C6 1.48(4) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 C11 1.44(4) .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N7 C1 1.44(4) .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 C12 1.43(5) .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
N9 C10 1.51(5) .
N9 H9A 0.9000 .
N9 H9B 0.9000 .
N10 C13 1.44(4) .
N10 H10C 0.9000 .
N10 H10D 0.9000 .
N11 C23 1.52(6) .
N11 H11C 0.9000 .
N11 H11D 0.9000 .
N12 C22 1.39(6) .
N12 H12C 0.9000 .
N12 H12D 0.9000 .
C1 C40 1.49(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C6 1.52(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C4 C17 1.45(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C10 C12 1.54(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.44(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C22 C23 1.38(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
