#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:00 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179959 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/53/7025301.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_7025301
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                101.799(5)
_cell_angle_beta                 110.596(5)
_cell_angle_gamma                108.659(5)
_cell_formula_units_Z            1
_cell_length_a                   11.271(5)
_cell_length_b                   12.335(5)
_cell_length_c                   12.863(5)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.81
_cell_volume                     1481.2(11)
_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, 1990)'
_diffrn_ambient_temperature      298(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     0.71069
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8257
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    22.452
_exptl_absorpt_correction_T_max  0.0883
_exptl_absorpt_correction_T_min  0.0677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1513
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.457
_refine_diff_density_min         -3.894
_refine_diff_density_rms         0.437
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0402
_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)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                6531
_reflns_number_total             6835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926777h.txt
_cod_data_source_block           e
_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_sg_symbol_H-M      P1
_cod_database_code               7025301
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 0.72594(9) 1.03045(7) 1.12246(7) 0.01544(19) Uani 1 1 d .
W2 W 0.47464(8) 0.83162(7) 0.67802(7) 0.01482(18) Uani 1 1 d .
W3 W 0.81625(9) 0.85096(8) 0.67789(7) 0.01696(19) Uani 1 1 d .
W4 W 0.39099(9) 0.76785(8) 0.89578(7) 0.01457(19) Uani 1 1 d .
W5 W 1.04678(9) 1.04717(8) 1.13007(8) 0.0198(2) Uani 1 1 d .
W6 W 0.80980(9) 1.09146(8) 0.90426(8) 0.01654(19) Uani 1 1 d .
W7 W 0.64212(8) 0.71856(7) 1.14083(7) 0.01457(18) Uani 1 1 d .
W8 W 0.64969(9) 0.50281(8) 0.93447(8) 0.01596(19) Uani 1 1 d .
W9 W 0.39798(8) 0.54634(7) 0.69132(7) 0.01580(19) Uani 1 1 d .
W10 W 0.96336(9) 0.74265(8) 1.14783(8) 0.0193(2) Uani 1 1 d .
W11 W 0.73865(9) 0.56615(8) 0.69108(7) 0.01703(19) Uani 1 1 d .
P1 P 0.7231(7) 0.7888(6) 0.9037(5) 0.0126(9) Uani 1 1 d .
Na1 Na 1.0533(10) 0.8031(8) 0.9016(7) 0.0141(17) Uani 1 1 d .
O1 O 0.6953(17) 1.1218(14) 1.2212(13) 0.026(3) Uani 1 1 d .
O2 O 1.2023(18) 1.1560(16) 1.2441(15) 0.031(4) Uani 1 1 d .
O3 O 0.8241(17) 1.2170(14) 0.8656(13) 0.024(3) Uani 1 1 d U
O4 O 0.8458(15) 0.9991(13) 0.7945(12) 0.021(3) Uani 1 1 d U
O5 O 0.2537(16) 0.7775(15) 0.9231(14) 0.029(4) Uani 1 1 d .
O6 O 0.6155(18) 0.9849(16) 0.7987(15) 0.034 Uiso 1 1 d .
O7 O 0.2590(15) 0.4091(14) 0.5939(14) 0.022(3) Uani 1 1 d .
O8 O 0.5398(14) 0.9250(13) 1.0003(12) 0.017(3) Uani 1 1 d U
O9 O 0.9216(15) 1.0911(13) 1.1978(13) 0.022(3) Uani 1 1 d .
O10 O 0.6080(14) 0.8112(13) 0.6351(12) 0.016(3) Uani 1 1 d U
O11 O 1.0071(15) 0.9131(14) 1.1876(12) 0.022(3) Uani 1 1 d .
O12 O 0.3871(18) 0.8782(15) 0.5730(13) 0.030(4) Uani 1 1 d .
O13 O 0.4782(13) 0.7111(13) 1.0142(12) 0.017(3) Uani 1 1 d U
O14 O 0.3694(14) 0.8327(12) 0.7695(12) 0.016(3) Uani 1 1 d .
O15 O 0.7392(14) 0.7200(12) 0.9896(11) 0.013(3) Uani 1 1 d U
O16 O 0.7430(16) 0.6758(13) 0.6045(12) 0.021(3) Uani 1 1 d .
O17 O 0.5638(16) 0.7524(14) 0.8288(13) 0.026 Uiso 1 1 d .
O18 O 0.5361(14) 0.5474(13) 0.6488(11) 0.016(3) Uani 1 1 d .
O19 O 0.7444(14) 1.1248(12) 1.0230(12) 0.015(3) Uani 1 1 d U
O20 O 1.0256(15) 0.7314(13) 1.0400(13) 0.019(3) Uani 1 1 d .
O21 O 1.0941(18) 0.9803(16) 1.0295(16) 0.033(4) Uani 1 1 d .
O22 O 0.8044(19) 0.8941(15) 0.5558(14) 0.028(4) Uani 1 1 d .
O23 O 0.597(2) 0.3504(15) 0.9192(15) 0.036(4) Uani 1 1 d .
O24 O 0.7146(15) 0.5134(13) 0.8197(12) 0.025(3) Uani 1 1 d .
O25 O 0.9966(15) 0.8751(15) 0.7485(15) 0.029(4) Uani 1 1 d .
O26 O 1.0919(18) 0.7360(16) 1.2657(16) 0.032(4) Uani 1 1 d .
O27 O 0.8245(14) 0.7396(13) 1.2164(12) 0.018(3) Uani 1 1 d U
O28 O 0.3607(15) 0.6533(13) 0.6081(12) 0.020(3) Uani 1 1 d U
O29 O 0.9866(16) 1.1434(13) 1.0323(12) 0.021(3) Uani 1 1 d U
O30 O 0.4820(13) 0.5047(12) 0.8235(11) 0.013(3) Uani 1 1 d .
O31 O 0.7893(14) 0.7632(13) 0.8237(11) 0.016(3) Uani 1 1 d .
O32 O 0.7927(14) 0.9272(12) 0.9791(11) 0.014(3) Uani 1 1 d U
O33 O 0.3070(16) 0.6073(13) 0.7794(12) 0.021(3) Uani 1 1 d .
O34 O 0.8281(15) 0.5672(13) 1.0595(14) 0.027(4) Uani 1 1 d .
O35 O 0.9195(15) 0.6153(14) 0.7587(13) 0.024(3) Uani 1 1 d .
O36 O 0.5887(14) 0.5542(12) 1.0504(11) 0.013(3) Uani 1 1 d U
O37 O 0.7083(16) 0.8918(14) 1.1702(12) 0.023(3) Uani 1 1 d .
O38 O 0.6852(17) 0.4325(15) 0.5785(14) 0.030(4) Uani 1 1 d .
O39 O 0.5821(17) 0.7025(14) 1.2448(13) 0.024(3) Uani 1 1 d .
Cu1 Cu 0.3766(3) 0.6820(3) 0.2843(2) 0.0277(6) Uani 1 1 d .
Cu2 Cu 0.3307(3) 0.1369(3) 0.7598(3) 0.0291(6) Uani 1 1 d .
Cu3 Cu 0.8969(3) 0.4074(3) 0.5040(3) 0.0299(6) Uani 1 1 d .
N1 N 1.003(2) 0.4108(18) 0.6670(17) 0.029(4) Uani 1 1 d U
H1C H 1.0958 0.4438 0.6883 0.035 Uiso 1 1 calc R
H1D H 0.9875 0.4572 0.7197 0.035 Uiso 1 1 calc R
N2 N 0.775(2) 0.234(2) 0.4723(17) 0.034(5) Uani 1 1 d .
H2C H 0.6842 0.2191 0.4343 0.041 Uiso 1 1 calc R
H2D H 0.7927 0.1827 0.4261 0.041 Uiso 1 1 calc R
N3 N 0.442(2) 0.110(2) 0.9023(19) 0.032(5) Uani 1 1 d .
H3C H 0.4464 0.0383 0.8802 0.038 Uiso 1 1 calc R
H3D H 0.5293 0.1703 0.9406 0.038 Uiso 1 1 calc R
N4 N 0.779(2) 0.412(2) 0.3497(18) 0.040(5) Uani 1 1 d U
H4C H 0.8005 0.3795 0.2935 0.047 Uiso 1 1 calc R
H4D H 0.6878 0.3654 0.3278 0.047 Uiso 1 1 calc R
N5 N 0.316(2) 0.758(2) 0.1653(17) 0.029(5) Uani 1 1 d .
H5C H 0.3405 0.7371 0.1076 0.035 Uiso 1 1 calc R
H5D H 0.2215 0.7291 0.1317 0.035 Uiso 1 1 calc R
N6 N 0.499(2) 0.8533(17) 0.3971(16) 0.030(5) Uani 1 1 d .
H6C H 0.4643 0.8721 0.4482 0.036 Uiso 1 1 calc R
H6D H 0.5854 0.8603 0.4395 0.036 Uiso 1 1 calc R
N7 N 1.010(3) 0.588(2) 0.545(2) 0.048(6) Uani 1 1 d .
H7A H 0.9996 0.6329 0.6030 0.058 Uiso 1 1 calc R
H7B H 1.1011 0.6053 0.5701 0.058 Uiso 1 1 calc R
N8 N 0.233(2) 0.1780(19) 0.854(2) 0.038(5) Uani 1 1 d .
H8A H 0.2179 0.2437 0.8452 0.046 Uiso 1 1 calc R
H8B H 0.1487 0.1147 0.8273 0.046 Uiso 1 1 calc R
N9 N 0.466(2) 0.1409(19) 0.6890(18) 0.032(5) Uani 1 1 d .
H9A H 0.5540 0.1912 0.7449 0.039 Uiso 1 1 calc R
H9B H 0.4611 0.0653 0.6637 0.039 Uiso 1 1 calc R
N10 N 0.221(3) 0.168(2) 0.616(2) 0.043(6) Uani 1 1 d .
H10C H 0.1286 0.1219 0.5865 0.052 Uiso 1 1 calc R
H10D H 0.2375 0.2475 0.6346 0.052 Uiso 1 1 calc R
N11 N 0.233(4) 0.512(3) 0.181(3) 0.073(7) Uani 1 1 d U
H11C H 0.1470 0.5117 0.1559 0.088 Uiso 1 1 calc R
H11D H 0.2458 0.4881 0.1169 0.088 Uiso 1 1 calc R
N13 N 0.445(2) 0.6039(19) 0.4012(18) 0.033(5) Uani 1 1 d U
H13C H 0.5345 0.6186 0.4196 0.040 Uiso 1 1 calc R
H13D H 0.4403 0.6358 0.4685 0.040 Uiso 1 1 calc R
C1 C 0.958(3) 0.286(2) 0.667(2) 0.037(6) Uani 1 1 d .
H1A H 0.9771 0.2876 0.7473 0.044 Uiso 1 1 calc R
H1B H 1.0086 0.2465 0.6397 0.044 Uiso 1 1 calc R
C2 C 0.806(2) 0.217(2) 0.588(2) 0.025(5) Uani 1 1 d .
H2A H 0.7540 0.2465 0.6239 0.030 Uiso 1 1 calc R
H2B H 0.7771 0.1308 0.5760 0.030 Uiso 1 1 calc R
C3 C 0.507(4) 0.939(4) 0.333(3) 0.070(10) Uani 1 1 d U
H3A H 0.5873 0.9545 0.3169 0.085 Uiso 1 1 calc R
H3B H 0.5182 1.0169 0.3817 0.085 Uiso 1 1 calc R
C4 C 0.378(3) 0.888(3) 0.220(3) 0.044(7) Uani 1 1 d .
H4A H 0.3095 0.9125 0.2347 0.053 Uiso 1 1 calc R
H4B H 0.3992 0.9241 0.1648 0.053 Uiso 1 1 calc R
C5 C 0.316(3) 0.204(3) 0.979(2) 0.045(7) Uani 1 1 d U
H5A H 0.2579 0.1978 1.0200 0.054 Uiso 1 1 calc R
H5B H 0.3912 0.2857 1.0154 0.054 Uiso 1 1 calc R
C6 C 0.373(3) 0.109(3) 0.983(2) 0.040(6) Uani 1 1 d U
H6A H 0.4414 0.1290 1.0638 0.048 Uiso 1 1 calc R
H6B H 0.2984 0.0289 0.9575 0.048 Uiso 1 1 calc R
C10 C 0.799(3) 0.534(3) 0.358(3) 0.056(8) Uani 1 1 d DU
H10A H 0.7453 0.5590 0.3944 0.068 Uiso 1 1 calc R
H10B H 0.7700 0.5401 0.2801 0.068 Uiso 1 1 calc R
C11 C 0.954(3) 0.614(4) 0.435(3) 0.076(11) Uani 1 1 d DU
H11A H 1.0048 0.6003 0.3899 0.091 Uiso 1 1 calc R
H11B H 0.9708 0.6991 0.4560 0.091 Uiso 1 1 calc R
C12 C 0.275(3) 0.132(3) 0.526(2) 0.040(6) Uani 1 1 d U
H12A H 0.2367 0.0431 0.4924 0.048 Uiso 1 1 calc R
H12B H 0.2447 0.1618 0.4625 0.048 Uiso 1 1 calc R
C13 C 0.431(3) 0.185(3) 0.588(3) 0.049(7) Uani 1 1 d .
H13A H 0.4705 0.2734 0.6158 0.058 Uiso 1 1 calc R
H13B H 0.4661 0.1564 0.5340 0.058 Uiso 1 1 calc R
C14 C 0.358(5) 0.474(4) 0.349(4) 0.087(8) Uani 1 1 d U
H14A H 0.4160 0.4335 0.3382 0.104 Uiso 1 1 calc R
H14B H 0.3289 0.4494 0.4066 0.104 Uiso 1 1 calc R
C15 C 0.238(5) 0.430(4) 0.241(4) 0.084(8) Uani 1 1 d U
H15A H 0.2320 0.3568 0.1891 0.101 Uiso 1 1 calc R
H15B H 0.1563 0.4053 0.2555 0.101 Uiso 1 1 calc R
O1W O 0.1749(18) -0.0734(15) 0.6522(17) 0.040(4) Uani 1 1 d .
O2W O 0.257(2) 0.4388(19) 0.937(2) 0.059(6) Uani 1 1 d .
O3W O 0.014(2) 0.482(2) 0.9310(19) 0.047(6) Uani 1 1 d .
O4W O 1.011(2) 0.327(2) 0.3959(19) 0.059(6) Uani 1 1 d U
O5W O 0.501(3) 0.248(2) 0.345(2) 0.070(7) Uani 1 1 d U
O6W O -0.083(2) 0.032(2) 0.4396(19) 0.058(6) Uani 1 1 d U
O7W O 0.888(2) 0.3887(19) 1.1576(18) 0.053(5) 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'
Cu Cu 0.3201 1.2651 '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'
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
O1 W1 O9 102.2(7) . .
O1 W1 O37 102.8(7) . .
O9 W1 O37 90.5(6) . .
O1 W1 O8 101.9(7) . .
O9 W1 O8 155.9(6) . .
O37 W1 O8 83.6(6) . .
O1 W1 O19 100.2(7) . .
O9 W1 O19 88.3(6) . .
O37 W1 O19 156.6(6) . .
O8 W1 O19 87.9(6) . .
O1 W1 O32 171.5(7) . .
O9 W1 O32 73.3(6) . .
O37 W1 O32 84.6(6) . .
O8 W1 O32 82.9(5) . .
O19 W1 O32 72.7(5) . .
O12 W2 O10 103.3(8) . .
O12 W2 O6 101.4(8) . .
O10 W2 O6 89.1(7) . .
O12 W2 O14 98.4(7) . .
O10 W2 O14 158.3(6) . .
O6 W2 O14 86.7(7) . .
O12 W2 O28 101.5(7) . .
O10 W2 O28 89.9(6) . .
O6 W2 O28 156.7(6) . .
O14 W2 O28 85.6(6) . .
O12 W2 O17 170.8(8) . .
O10 W2 O17 84.9(6) . .
O6 W2 O17 82.8(6) . .
O14 W2 O17 73.5(5) . .
O28 W2 O17 73.9(5) . .
O22 W3 O25 103.1(8) . .
O22 W3 O16 100.3(7) . .
O25 W3 O16 94.9(7) . .
O22 W3 O4 102.4(7) . .
O25 W3 O4 94.0(7) . .
O16 W3 O4 153.0(6) . .
O22 W3 O10 92.0(7) . .
O25 W3 O10 164.8(6) . .
O16 W3 O10 83.0(6) . .
O4 W3 O10 81.8(6) . .
O22 W3 O31 169.5(7) . .
O25 W3 O31 85.5(6) . .
O16 W3 O31 72.6(5) . .
O4 W3 O31 82.7(5) . .
O10 W3 O31 79.5(5) . .
O22 W3 Na1 139.2(6) . .
O25 W3 Na1 36.7(5) . .
O16 W3 Na1 82.1(4) . .
O4 W3 Na1 90.1(4) . .
O10 W3 Na1 128.4(4) . .
O31 W3 Na1 48.9(3) . .
O5 W4 O13 102.8(7) . .
O5 W4 O8 101.2(7) . .
O13 W4 O8 84.8(6) . .
O5 W4 O33 103.2(7) . .
O13 W4 O33 89.8(6) . .
O8 W4 O33 155.5(6) . .
O5 W4 O14 99.7(6) . .
O13 W4 O14 157.1(6) . .
O8 W4 O14 87.2(6) . .
O33 W4 O14 88.7(6) . .
O5 W4 O17 171.8(6) . .
O13 W4 O17 84.7(6) . .
O8 W4 O17 82.4(6) . .
O33 W4 O17 73.4(6) . .
O14 W4 O17 73.0(5) . .
O2 W5 O21 104.0(9) . .
O2 W5 O11 102.8(7) . .
O21 W5 O11 95.6(7) . .
O2 W5 O29 101.9(7) . .
O21 W5 O29 91.1(7) . .
O11 W5 O29 152.0(6) . .
O2 W5 O9 96.2(7) . .
O21 W5 O9 159.4(7) . .
O11 W5 O9 83.8(6) . .
O29 W5 O9 80.6(6) . .
O2 W5 O32 164.5(7) . .
O21 W5 O32 89.4(6) . .
O11 W5 O32 83.3(5) . .
O29 W5 O32 69.6(5) . .
O9 W5 O32 70.0(5) . .
O3 W6 O4 101.9(7) . .
O3 W6 O29 103.2(7) . .
O4 W6 O29 94.5(6) . .
O3 W6 O6 100.0(7) . .
O4 W6 O6 85.1(7) . .
O29 W6 O6 156.3(7) . .
O3 W6 O19 99.7(7) . .
O4 W6 O19 157.5(6) . .
O29 W6 O19 86.6(6) . .
O6 W6 O19 85.0(7) . .
O3 W6 O32 173.8(6) . .
O4 W6 O32 84.0(5) . .
O29 W6 O32 74.2(5) . .
O6 W6 O32 82.2(6) . .
O19 W6 O32 74.7(5) . .
O39 W7 O27 103.2(7) . .
O39 W7 O36 102.6(7) . .
O27 W7 O36 90.0(6) . .
O39 W7 O37 103.0(7) . .
O27 W7 O37 89.8(6) . .
O36 W7 O37 153.8(6) . .
O39 W7 O13 100.5(7) . .
O27 W7 O13 156.2(6) . .
O36 W7 O13 87.2(6) . .
O37 W7 O13 82.6(6) . .
O23 W8 O34 99.4(8) . .
O23 W8 O24 103.4(8) . .
O34 W8 O24 94.0(7) . .
O23 W8 O36 98.7(8) . .
O34 W8 O36 87.3(6) . .
O24 W8 O36 157.3(6) . .
O23 W8 O30 102.9(8) . .
O34 W8 O30 157.1(6) . .
O24 W8 O30 86.3(6) . .
O36 W8 O30 83.9(5) . .
O23 W8 O15 170.6(7) . .
O34 W8 O15 73.6(6) . .
O24 W8 O15 83.5(6) . .
O36 W8 O15 75.1(5) . .
O30 W8 O15 83.6(5) . .
O7 W9 O18 103.5(7) . .
O7 W9 O30 102.0(6) . .
O18 W9 O30 90.3(6) . .
O7 W9 O28 100.6(7) . .
O18 W9 O28 90.8(6) . .
O30 W9 O28 156.4(6) . .
O7 W9 O33 98.7(7) . .
O18 W9 O33 157.9(6) . .
O30 W9 O33 85.9(6) . .
O28 W9 O33 84.2(6) . .
O7 W9 O17 170.1(6) . .
O18 W9 O17 85.1(6) . .
O30 W9 O17 82.5(5) . .
O28 W9 O17 74.1(6) . .
O33 W9 O17 72.7(6) . .
O26 W10 O20 102.1(8) . .
O26 W10 O11 104.2(7) . .
O20 W10 O11 96.5(7) . .
O26 W10 O34 102.5(8) . .
O20 W10 O34 88.1(7) . .
O11 W10 O34 151.2(6) . .
O26 W10 O27 98.8(7) . .
O20 W10 O27 158.3(6) . .
O11 W10 O27 83.9(6) . .
O34 W10 O27 81.6(6) . .
O26 W10 O15 166.8(7) . .
O20 W10 O15 87.7(6) . .
O11 W10 O15 83.0(5) . .
O34 W10 O15 68.7(5) . .
O27 W10 O15 70.7(5) . .
O38 W11 O35 101.6(8) . .
O38 W11 O16 99.6(7) . .
O35 W11 O16 94.5(7) . .
O38 W11 O24 104.5(7) . .
O35 W11 O24 93.7(6) . .
O16 W11 O24 152.4(6) . .
O38 W11 O18 93.8(7) . .
O35 W11 O18 164.6(6) . .
O16 W11 O18 84.4(6) . .
O24 W11 O18 80.7(6) . .
O38 W11 O31 170.3(6) . .
O35 W11 O31 84.8(6) . .
O16 W11 O31 72.4(5) . .
O24 W11 O31 82.2(5) . .
O18 W11 O31 80.2(5) . .
O38 W11 Na1 136.5(6) . .
O35 W11 Na1 35.3(5) . .
O16 W11 Na1 83.1(5) . .
O24 W11 Na1 88.5(4) . .
O18 W11 Na1 129.6(4) . .
O31 W11 Na1 49.4(3) . .
O31 P1 O15 111.5(8) . .
O31 P1 O32 110.7(8) . .
O15 P1 O32 107.4(8) . .
O31 P1 O17 110.7(8) . .
O15 P1 O17 109.1(9) . .
O32 P1 O17 107.1(8) . .
O20 Na1 O21 83.1(6) . .
O20 Na1 O35 91.8(6) . .
O21 Na1 O35 155.5(7) . .
O20 Na1 O25 156.9(7) . .
O21 Na1 O25 90.1(7) . .
O35 Na1 O25 85.3(6) . .
O20 Na1 O5 96.2(6) . 1_655
O21 Na1 O5 113.9(7) . 1_655
O35 Na1 O5 90.5(6) . 1_655
O25 Na1 O5 106.7(7) . 1_655
O20 Na1 O31 85.6(6) . .
O21 Na1 O31 84.6(6) . .
O35 Na1 O31 71.1(5) . .
O25 Na1 O31 71.8(5) . .
O5 Na1 O31 161.6(7) 1_655 .
O20 Na1 W11 89.4(5) . .
O21 Na1 W11 129.2(5) . .
O35 Na1 W11 26.5(4) . .
O25 Na1 W11 77.8(4) . .
O5 Na1 W11 116.9(5) 1_655 .
O31 Na1 W11 44.7(3) . .
O20 Na1 W3 129.4(5) . .
O21 Na1 W3 88.5(5) . .
O35 Na1 W3 76.3(4) . .
O25 Na1 W3 27.9(4) . .
O5 Na1 W3 132.2(5) 1_655 .
O31 Na1 W3 43.8(3) . .
W11 Na1 W3 58.80(14) . .
W6 O4 W3 156.2(8) . .
W4 O5 Na1 161.0(9) . 1_455
W2 O6 W6 149.9(10) . .
W4 O8 W1 153.0(7) . .
W1 O9 W5 127.6(8) . .
W2 O10 W3 149.8(8) . .
W10 O11 W5 143.0(8) . .
W4 O13 W7 152.3(8) . .
W4 O14 W2 123.6(7) . .
P1 O15 W8 125.5(8) . .
P1 O15 W10 127.4(8) . .
W8 O15 W10 89.8(4) . .
W11 O16 W3 123.8(7) . .
P1 O17 W2 124.0(9) . .
P1 O17 W9 122.9(8) . .
W2 O17 W9 89.6(5) . .
P1 O17 W4 129.3(9) . .
W2 O17 W4 89.8(5) . .
W9 O17 W4 89.7(5) . .
W9 O18 W11 151.1(7) . .
W1 O19 W6 123.9(7) . .
W10 O20 Na1 144.4(8) . .
W5 O21 Na1 145.3(10) . .
W8 O24 W11 156.0(9) . .
W3 O25 Na1 115.4(8) . .
W7 O27 W10 128.8(7) . .
W9 O28 W2 122.2(7) . .
W6 O29 W5 126.7(7) . .
W9 O30 W8 147.6(8) . .
P1 O31 W3 129.2(8) . .
P1 O31 W11 127.8(8) . .
W3 O31 W11 89.2(4) . .
P1 O31 Na1 123.8(7) . .
W3 O31 Na1 87.3(5) . .
W11 O31 Na1 85.9(4) . .
P1 O32 W6 126.3(7) . .
P1 O32 W1 126.8(8) . .
W6 O32 W1 88.3(4) . .
P1 O32 W5 124.9(7) . .
W6 O32 W5 89.5(5) . .
W1 O32 W5 89.1(4) . .
W4 O33 W9 124.2(8) . .
W8 O34 W10 127.9(8) . .
W11 O35 Na1 118.2(8) . .
W7 O36 W8 125.6(7) . .
W1 O37 W7 153.7(8) . .
N6 Cu1 N11 170.8(12) . .
N6 Cu1 N5 85.1(8) . .
N11 Cu1 N5 95.5(11) . .
N6 Cu1 N13 95.4(8) . .
N11 Cu1 N13 84.4(10) . .
N5 Cu1 N13 177.2(9) . .
N3 Cu2 N8 83.7(9) . .
N3 Cu2 N10 178.7(11) . .
N8 Cu2 N10 96.4(10) . .
N3 Cu2 N9 94.3(9) . .
N8 Cu2 N9 165.2(9) . .
N10 Cu2 N9 85.2(9) . .
N3 Cu2 O1W 94.9(8) . .
N8 Cu2 O1W 98.3(8) . .
N10 Cu2 O1W 86.4(9) . .
N9 Cu2 O1W 96.5(8) . .
N4 Cu3 N2 95.3(9) . .
N4 Cu3 N1 173.4(9) . .
N2 Cu3 N1 85.0(8) . .
N4 Cu3 N7 85.2(10) . .
N2 Cu3 N7 174.1(10) . .
N1 Cu3 N7 93.8(9) . .
C1 N1 Cu3 109.2(15) . .
C1 N1 H1C 109.8 . .
Cu3 N1 H1C 109.8 . .
C1 N1 H1D 109.8 . .
Cu3 N1 H1D 109.8 . .
H1C N1 H1D 108.3 . .
C2 N2 Cu3 108.0(15) . .
C2 N2 H2C 110.1 . .
Cu3 N2 H2C 110.1 . .
C2 N2 H2D 110.1 . .
Cu3 N2 H2D 110.1 . .
H2C N2 H2D 108.4 . .
C6 N3 Cu2 109.5(15) . .
C6 N3 H3C 109.8 . .
Cu2 N3 H3C 109.8 . .
C6 N3 H3D 109.8 . .
Cu2 N3 H3D 109.8 . .
H3C N3 H3D 108.2 . .
C10 N4 Cu3 111.0(18) . .
C10 N4 H4C 109.4 . .
Cu3 N4 H4C 109.4 . .
C10 N4 H4D 109.4 . .
Cu3 N4 H4D 109.4 . .
H4C N4 H4D 108.0 . .
C4 N5 Cu1 110.7(15) . .
C4 N5 H5C 109.5 . .
Cu1 N5 H5C 109.5 . .
C4 N5 H5D 109.5 . .
Cu1 N5 H5D 109.5 . .
H5C N5 H5D 108.1 . .
C3 N6 Cu1 110.8(18) . .
C3 N6 H6C 109.5 . .
Cu1 N6 H6C 109.5 . .
C3 N6 H6D 109.5 . .
Cu1 N6 H6D 109.5 . .
H6C N6 H6D 108.1 . .
C11 N7 Cu3 106.5(19) . .
C11 N7 H7A 110.4 . .
Cu3 N7 H7A 110.4 . .
C11 N7 H7B 110.4 . .
Cu3 N7 H7B 110.4 . .
H7A N7 H7B 108.6 . .
C5 N8 Cu2 110.5(17) . .
C5 N8 H8A 109.6 . .
Cu2 N8 H8A 109.6 . .
C5 N8 H8B 109.6 . .
Cu2 N8 H8B 109.6 . .
H8A N8 H8B 108.1 . .
C13 N9 Cu2 110.2(15) . .
C13 N9 H9A 109.6 . .
Cu2 N9 H9A 109.6 . .
C13 N9 H9B 109.6 . .
Cu2 N9 H9B 109.6 . .
H9A N9 H9B 108.1 . .
C12 N10 Cu2 104.5(15) . .
C12 N10 H10C 110.9 . .
Cu2 N10 H10C 110.9 . .
C12 N10 H10D 110.9 . .
Cu2 N10 H10D 110.9 . .
H10C N10 H10D 108.9 . .
C15 N11 Cu1 112(3) . .
C15 N11 H11C 109.2 . .
Cu1 N11 H11C 109.2 . .
C15 N11 H11D 109.2 . .
Cu1 N11 H11D 109.2 . .
H11C N11 H11D 107.9 . .
C14 N13 Cu1 109(2) . .
C14 N13 H13C 109.9 . .
Cu1 N13 H13C 109.9 . .
C14 N13 H13D 109.9 . .
Cu1 N13 H13D 109.9 . .
H13C N13 H13D 108.3 . .
N1 C1 C2 109(2) . .
N1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
C1 C2 N2 109(2) . .
C1 C2 H2A 109.9 . .
N2 C2 H2A 109.9 . .
C1 C2 H2B 109.9 . .
N2 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
N6 C3 C4 110(3) . .
N6 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
N6 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N5 C4 C3 115(2) . .
N5 C4 H4A 108.6 . .
C3 C4 H4A 108.6 . .
N5 C4 H4B 108.6 . .
C3 C4 H4B 108.6 . .
H4A C4 H4B 107.6 . .
N8 C5 C6 106(2) . .
N8 C5 H5A 110.5 . .
C6 C5 H5A 110.5 . .
N8 C5 H5B 110.5 . .
C6 C5 H5B 110.5 . .
H5A C5 H5B 108.7 . .
N3 C6 C5 108(2) . .
N3 C6 H6A 110.2 . .
C5 C6 H6A 110.2 . .
N3 C6 H6B 110.2 . .
C5 C6 H6B 110.2 . .
H6A C6 H6B 108.5 . .
N4 C10 C11 106(3) . .
N4 C10 H10A 110.5 . .
C11 C10 H10A 110.5 . .
N4 C10 H10B 110.5 . .
C11 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
N7 C11 C10 112(3) . .
N7 C11 H11A 109.2 . .
C10 C11 H11A 109.2 . .
N7 C11 H11B 109.2 . .
C10 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C13 C12 N10 109(2) . .
C13 C12 H12A 109.8 . .
N10 C12 H12A 109.8 . .
C13 C12 H12B 109.8 . .
N10 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
C12 C13 N9 105(2) . .
C12 C13 H13A 110.7 . .
N9 C13 H13A 110.7 . .
C12 C13 H13B 110.7 . .
N9 C13 H13B 110.7 . .
H13A C13 H13B 108.8 . .
C15 C14 N13 118(4) . .
C15 C14 H14A 107.9 . .
N13 C14 H14A 107.9 . .
C15 C14 H14B 107.9 . .
N13 C14 H14B 107.9 . .
H14A C14 H14B 107.2 . .
N11 C15 C14 115(4) . .
N11 C15 H15A 108.5 . .
C14 C15 H15A 108.5 . .
N11 C15 H15B 108.5 . .
C14 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.725(15) .
W1 O9 1.872(14) .
W1 O37 1.908(14) .
W1 O8 1.914(14) .
W1 O19 1.918(14) .
W1 O32 2.494(13) .
W2 O12 1.695(15) .
W2 O10 1.843(14) .
W2 O6 1.911(18) .
W2 O14 1.943(14) .
W2 O28 1.966(15) .
W2 O17 2.400(15) .
W3 O22 1.734(15) .
W3 O25 1.802(15) .
W3 O16 1.927(14) .
W3 O4 1.959(15) .
W3 O10 2.072(14) .
W3 O31 2.409(13) .
W3 Na1 3.473(8) .
W4 O5 1.736(16) .
W4 O13 1.897(12) .
W4 O8 1.909(14) .
W4 O33 1.911(14) .
W4 O14 1.928(13) .
W4 O17 2.434(16) .
W5 O2 1.705(18) .
W5 O21 1.723(18) .
W5 O11 1.935(15) .
W5 O29 1.994(14) .
W5 O9 2.051(15) .
W5 O32 2.523(13) .
W6 O3 1.697(14) .
W6 O4 1.870(15) .
W6 O29 1.881(15) .
W6 O6 1.924(18) .
W6 O19 1.943(14) .
W6 O32 2.396(14) .
W7 O39 1.716(15) .
W7 O27 1.841(13) .
W7 O36 1.894(13) .
W7 O37 1.928(15) .
W7 O13 1.946(12) .
W8 O23 1.726(17) .
W8 O34 1.855(15) .
W8 O24 1.873(17) .
W8 O36 1.926(13) .
W8 O30 1.938(11) .
W8 O15 2.385(13) .
W9 O7 1.716(15) .
W9 O18 1.820(14) .
W9 O30 1.894(11) .
W9 O28 1.918(14) .
W9 O33 1.965(15) .
W9 O17 2.425(16) .
W10 O26 1.728(16) .
W10 O20 1.761(14) .
W10 O11 1.909(15) .
W10 O34 1.991(15) .
W10 O27 2.043(14) .
W10 O15 2.510(13) .
W11 O38 1.718(15) .
W11 O35 1.739(14) .
W11 O16 1.919(14) .
W11 O24 1.969(16) .
W11 O18 2.073(14) .
W11 O31 2.424(14) .
W11 Na1 3.439(10) .
P1 O31 1.509(15) .
P1 O15 1.521(14) .
P1 O32 1.549(14) .
P1 O17 1.563(16) .
Na1 O20 2.215(17) .
Na1 O21 2.25(2) .
Na1 O35 2.257(18) .
Na1 O25 2.296(18) .
Na1 O5 2.309(17) 1_655
Na1 O31 2.620(16) .
O5 Na1 2.309(17) 1_455
Cu1 N6 1.986(19) .
Cu1 N11 1.99(3) .
Cu1 N5 1.987(17) .
Cu1 N13 2.01(2) .
Cu2 N3 1.98(2) .
Cu2 N8 2.00(2) .
Cu2 N10 2.02(2) .
Cu2 N9 2.02(2) .
Cu2 O1W 2.374(17) .
Cu3 N4 1.99(2) .
Cu3 N2 1.99(2) .
Cu3 N1 1.999(19) .
Cu3 N7 2.02(2) .
N1 C1 1.46(3) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C2 1.48(3) .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 C6 1.50(3) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N4 C10 1.43(4) .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 C4 1.43(3) .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 C3 1.47(4) .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N7 C11 1.48(4) .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 C5 1.44(4) .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
N9 C13 1.49(3) .
N9 H9A 0.9000 .
N9 H9B 0.9000 .
N10 C12 1.53(4) .
N10 H10C 0.9000 .
N10 H10D 0.9000 .
N11 C15 1.40(5) .
N11 H11C 0.9000 .
N11 H11D 0.9000 .
N13 C14 1.44(5) .
N13 H13C 0.9000 .
N13 H13D 0.9000 .
C1 C2 1.48(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.47(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.51(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C10 C11 1.51(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.49(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.40(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
