#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022648.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_7022648
loop_
_publ_author_name
'Wang, Yuchao'
'Li, Fengyan'
'Xu, Lin'
'Jiang, Ning'
'Liu, Xizheng'
_publ_section_title
;
 Multidimensional crystal frameworks based on heteropoly blue building
 block of [SiW10Mo(V)2O40]6-: synthesis, structures and magnetic
 properties.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5839
_journal_page_last               5847
_journal_paper_doi               10.1039/c3dt32658f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C25 H75 Cu2 Mo2 N5 O54 Si W10'
_chemical_formula_weight         3495.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-06-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0056(8)
_cell_length_b                   23.7120(14)
_cell_length_c                   24.0086(15)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.084
_cell_measurement_theta_min      4.507
_cell_volume                     7908.2(8)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart CCD Apex II'
_diffrn_measurement_method       'omega and phi'
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    15.420
_exptl_absorpt_correction_T_max  0.191
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6352
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.290
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         13910
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0482
_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)+(0.0570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                8527
_reflns_number_total             13910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32658f.txt
_cod_data_source_block           1D
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_database_code               7022648
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
W1 W 0.15078(5) 0.76262(3) 0.58045(3) 0.0276(3) Uani 0.852(8) 1 d P . .
Mo1 Mo 0.15078(5) 0.76262(3) 0.58045(3) 0.0276(3) Uani 0.148(8) 1 d P . .
W2 W 0.02943(5) 0.66126(3) 0.66382(3) 0.0283(3) Uani 0.870(8) 1 d P . .
Mo2 Mo 0.02943(5) 0.66126(3) 0.66382(3) 0.0283(3) Uani 0.130(8) 1 d P . .
W3 W 0.24551(5) 0.87080(3) 0.75802(3) 0.0289(3) Uani 0.864(8) 1 d P . .
Mo3 Mo 0.24551(5) 0.87080(3) 0.75802(3) 0.0289(3) Uani 0.136(8) 1 d P . .
W4 W 0.25111(5) 0.73287(3) 0.72697(3) 0.0294(3) Uani 0.804(8) 1 d P . .
Mo4 Mo 0.25111(5) 0.73287(3) 0.72697(3) 0.0294(3) Uani 0.196(8) 1 d P . .
W5 W -0.09022(5) 0.85905(3) 0.80158(3) 0.0313(3) Uani 0.834(8) 1 d P . .
Mo5 Mo -0.09022(5) 0.85905(3) 0.80158(3) 0.0313(3) Uani 0.166(8) 1 d P . .
W6 W 0.14963(5) 0.90085(3) 0.61100(3) 0.0287(3) Uani 0.779(8) 1 d P . .
Mo6 Mo 0.14963(5) 0.90085(3) 0.61100(3) 0.0287(3) Uani 0.221(8) 1 d P . .
W7 W 0.13481(5) 0.77751(3) 0.83296(3) 0.0300(3) Uani 0.806(8) 1 d P . .
Mo7 Mo 0.13481(5) 0.77751(3) 0.83296(3) 0.0300(3) Uani 0.194(8) 1 d P . .
W8 W 0.02044(5) 0.95206(3) 0.72599(3) 0.0276(3) Uani 0.809(8) 1 d P . .
Mo8 Mo 0.02044(5) 0.95206(3) 0.72599(3) 0.0276(3) Uani 0.191(8) 1 d P . .
W9 W -0.08762(5) 0.70723(3) 0.76827(3) 0.0326(3) Uani 0.840(8) 1 d P . .
Mo9 Mo -0.08762(5) 0.70723(3) 0.76827(3) 0.0326(3) Uani 0.160(8) 1 d P . .
W10 W -0.17683(5) 0.73440(3) 0.63401(3) 0.0298(3) Uani 0.811(8) 1 d P . .
Mo10 Mo -0.17683(5) 0.73440(3) 0.63401(3) 0.0298(3) Uani 0.189(8) 1 d P . .
W11 W -0.18065(5) 0.88615(3) 0.66814(3) 0.0297(3) Uani 0.819(8) 1 d P . .
Mo11 Mo -0.18065(5) 0.88615(3) 0.66814(3) 0.0297(3) Uani 0.181(8) 1 d P . .
W12 W -0.05353(6) 0.83696(3) 0.55205(3) 0.0327(3) Uani 0.744(8) 1 d P . .
Mo12 Mo -0.05353(6) 0.83696(3) 0.55205(3) 0.0327(3) Uani 0.256(8) 1 d P . .
Si1 Si 0.0329(3) 0.80691(16) 0.69373(19) 0.0235(10) Uani 1 1 d . . .
Cu1 Cu 0.39018(15) 1.00246(8) 0.82061(9) 0.0380(6) Uani 1 1 d . . .
Cu2 Cu 0.30757(15) 0.75205(9) 0.46558(10) 0.0424(7) Uani 1 1 d . . .
O1 O 0.1393(7) 0.9194(4) 0.7604(4) 0.033(3) Uani 1 1 d . E .
O2 O -0.1239(7) 0.7828(4) 0.7854(5) 0.032(3) Uani 1 1 d . E .
O3 O -0.1951(7) 0.8802(4) 0.7449(5) 0.038(3) Uani 1 1 d . E .
O4 O 0.1437(7) 0.6822(4) 0.7087(4) 0.032(3) Uani 1 1 d . E .
O5 O 0.1305(7) 0.7995(4) 0.7371(4) 0.024(2) Uani 1 1 d . E .
O6 O 0.3468(8) 0.6890(4) 0.7301(5) 0.041(3) Uani 1 1 d . E .
O7 O -0.1179(7) 0.7735(4) 0.5772(5) 0.033(3) Uani 1 1 d . E .
O8 O 0.0310(8) 0.8322(4) 0.8307(5) 0.038(3) Uani 1 1 d . E .
O9 O 0.0717(8) 0.9419(4) 0.6584(4) 0.035(3) Uani 1 1 d . E .
O10 O 0.2245(7) 0.7290(4) 0.8031(5) 0.034(3) Uani 1 1 d . E .
O11 O 0.0414(8) 1.0217(4) 0.7367(5) 0.043(3) Uani 1 1 d . E .
O12 O 0.3385(8) 0.9145(4) 0.7810(5) 0.046(3) Uani 1 1 d . D .
O13 O 0.0599(7) 0.8211(4) 0.6313(4) 0.031(3) Uani 1 1 d . E .
O14 O -0.0334(7) 0.8573(4) 0.7144(4) 0.027(3) Uani 1 1 d . E .
O16 O 0.0772(7) 0.7028(4) 0.6046(4) 0.034(3) Uani 1 1 d . . .
O17 O -0.2084(7) 0.8086(4) 0.6585(5) 0.033(3) Uani 1 1 d . E .
O18 O 0.2146(8) 0.7315(5) 0.5338(5) 0.045(3) Uani 1 1 d . . .
O19 O -0.2828(7) 0.7122(5) 0.5965(5) 0.047(3) Uani 1 1 d . E .
O20 O -0.2873(7) 0.9157(4) 0.6429(5) 0.043(3) Uani 1 1 d . E .
O21 O -0.0985(8) 0.6698(4) 0.6233(5) 0.039(3) Uani 1 1 d . E .
O22 O 0.2213(7) 0.8396(4) 0.8281(4) 0.035(3) Uani 1 1 d . E .
O23 O -0.0282(8) 0.6468(4) 0.7312(5) 0.039(3) Uani 1 1 d . E .
O24 O 0.0527(8) 0.5939(4) 0.6437(5) 0.038(3) Uani 1 1 d . . .
O25 O 0.0420(7) 0.7866(4) 0.5286(5) 0.035(3) Uani 1 1 d . E .
O26 O -0.1373(8) 0.6685(4) 0.8167(5) 0.045(3) Uani 1 1 d . E .
O27 O 0.2282(7) 0.8830(4) 0.6792(5) 0.042(3) Uani 1 1 d . E .
O28 O -0.1191(8) 0.8801(4) 0.6019(4) 0.038(3) Uani 1 1 d . E .
O29 O -0.1189(8) 0.8512(5) 0.4897(5) 0.045(3) Uani 1 1 d . E .
O30 O 0.2326(7) 0.7535(4) 0.6500(5) 0.036(3) Uani 1 1 d . E .
O31 O -0.0288(7) 0.7490(4) 0.6908(5) 0.030(3) Uani 1 1 d . E .
O32 O 0.2020(7) 0.8372(4) 0.5768(5) 0.037(3) Uani 1 1 d . E .
O33 O 0.1534(8) 0.7628(5) 0.9027(5) 0.054(4) Uani 1 1 d . E .
O34 O 0.0346(8) 0.7248(4) 0.8071(5) 0.039(3) Uani 1 1 d . E .
O35 O 0.0422(8) 0.8959(4) 0.5527(5) 0.039(3) Uani 1 1 d . E .
O36 O -0.1902(8) 0.7060(4) 0.7061(5) 0.044(3) Uani 1 1 d . E .
O37 O 0.2061(9) 0.7229(6) 0.4098(6) 0.058(4) Uani 1 1 d . F .
O38 O 0.4136(9) 0.7762(6) 0.5192(7) 0.069(5) Uani 1 1 d . . .
O39 O 0.2761(11) 0.8306(5) 0.4480(6) 0.071(4) Uani 1 1 d . . .
O40 O 0.2148(8) 0.9530(4) 0.5849(5) 0.043(3) Uani 1 1 d . E .
OW2 O 0.4162(10) 0.9629(6) 0.8987(6) 0.075(4) Uani 1 1 d . D .
O43 O -0.1400(8) 0.8696(4) 0.8631(5) 0.041(3) Uani 1 1 d . . .
O44 O -0.0347(8) 0.9317(4) 0.7915(5) 0.040(3) Uani 1 1 d . E .
O45 O 0.3676(8) 1.0381(5) 0.7473(5) 0.049(3) Uani 1 1 d . D .
O46 O -0.1064(7) 0.9544(4) 0.6856(5) 0.037(3) Uani 1 1 d . E .
O47 O 0.5219(8) 0.9888(5) 0.8124(6) 0.050(4) Uani 1 1 d . D .
OW3 O 0.3784(9) 0.6786(5) 0.4636(5) 0.056(4) Uani 1 1 d . . .
N2 N 0.2773(12) 1.0724(6) 0.6691(7) 0.052(4) Uani 1 1 d . D .
N1 N 0.6644(12) 1.0109(6) 0.7861(9) 0.065(5) Uani 1 1 d . D .
N3 N 0.1829(16) 0.9091(7) 0.4242(8) 0.077(6) Uani 1 1 d . . .
N4 N 0.4846(12) 0.8460(7) 0.5747(8) 0.063(5) Uani 1 1 d . . .
C1 C 0.197(2) 0.8571(12) 0.4436(11) 0.095(4) Uani 1 1 d U C .
H1 H 0.1447 0.8385 0.4551 0.114 Uiso 1 1 calc R . .
C2 C 0.2907(17) 1.0417(8) 0.7171(9) 0.061(4) Uani 1 1 d U . .
H2 H 0.2383 1.0221 0.7277 0.074 Uiso 1 1 calc R D .
C3 C 0.5692(19) 1.0141(11) 0.7816(12) 0.089(5) Uani 1 1 d U . .
H3 H 0.5373 1.0367 0.7535 0.107 Uiso 1 1 calc R D .
C4 C 0.5807(15) 0.8228(10) 0.5751(11) 0.081(4) Uani 1 1 d U . .
H4A H 0.6204 0.8332 0.6097 0.097 Uiso 1 1 calc R . .
H4B H 0.5775 0.7820 0.5732 0.097 Uiso 1 1 calc R . .
C5 C 0.1813(15) 1.0738(8) 0.6352(9) 0.064(4) Uani 1 1 d U . .
H5A H 0.1883 1.0701 0.5957 0.077 Uiso 1 1 calc R D .
H5B H 0.1429 1.0424 0.6457 0.077 Uiso 1 1 calc R . .
C6 C 0.1334(16) 1.1258(8) 0.6444(10) 0.077(5) Uani 1 1 d U D .
H6A H 0.0710 1.1261 0.6225 0.116 Uiso 1 1 calc R . .
H6B H 0.1708 1.1568 0.6333 0.116 Uiso 1 1 calc R . .
H6C H 0.1263 1.1293 0.6835 0.116 Uiso 1 1 calc R . .
C7 C 0.4733(16) 0.8979(10) 0.6045(11) 0.082(4) Uani 1 1 d U . .
H7A H 0.5241 0.9236 0.5971 0.099 Uiso 1 1 calc R . .
H7B H 0.4125 0.9150 0.5893 0.099 Uiso 1 1 calc R . .
C8 C 0.3571(16) 1.1044(8) 0.6533(9) 0.068(4) Uani 1 1 d U . .
H8A H 0.3968 1.1182 0.6866 0.081 Uiso 1 1 calc R D .
H8B H 0.3335 1.1366 0.6307 0.081 Uiso 1 1 calc R . .
C9 C 0.200(2) 0.7428(13) 0.3615(13) 0.110(5) Uani 1 1 d DU . .
H9 H 0.2412 0.7708 0.3516 0.132 Uiso 1 1 calc R A 1
C10 C 0.4065(18) 0.8210(11) 0.5437(11) 0.088(4) Uani 1 1 d U . .
H10 H 0.3468 0.8387 0.5413 0.106 Uiso 1 1 calc R . .
C11 C 0.7144(17) 1.0384(11) 0.7464(12) 0.094(5) Uani 1 1 d U . .
H11A H 0.6681 1.0606 0.7221 0.113 Uiso 1 1 calc R B 2
H11B H 0.7389 1.0097 0.7232 0.113 Uiso 1 1 calc R B 2
C12 C 0.4753(15) 0.8925(10) 0.6645(10) 0.084(6) Uani 1 1 d U . .
H12A H 0.4691 0.9291 0.6807 0.126 Uiso 1 1 calc R . .
H12B H 0.5352 0.8758 0.6802 0.126 Uiso 1 1 calc R . .
H12C H 0.4229 0.8690 0.6725 0.126 Uiso 1 1 calc R . .
C13 C 0.4159(17) 1.0662(10) 0.6198(10) 0.087(5) Uani 1 1 d U D .
H13A H 0.4699 1.0868 0.6093 0.131 Uiso 1 1 calc R . .
H13B H 0.3764 1.0533 0.5867 0.131 Uiso 1 1 calc R . .
H13C H 0.4386 1.0343 0.6424 0.131 Uiso 1 1 calc R . .
C14 C 0.6228(16) 0.8443(10) 0.5277(10) 0.088(6) Uani 1 1 d U . .
H14A H 0.6863 0.8291 0.5280 0.132 Uiso 1 1 calc R . .
H14B H 0.6263 0.8847 0.5299 0.132 Uiso 1 1 calc R . .
H14C H 0.5837 0.8335 0.4936 0.132 Uiso 1 1 calc R . .
C15' C 0.7214(17) 0.9772(10) 0.8321(11) 0.094(5) Uani 1 1 d U . .
H15A H 0.7842 0.9686 0.8213 0.113 Uiso 1 1 calc R D .
H15B H 0.6886 0.9419 0.8369 0.113 Uiso 1 1 calc R . .
C17 C 0.7347(19) 1.0114(11) 0.8911(12) 0.113(6) Uani 1 1 d U D .
H17A H 0.7704 0.9887 0.9196 0.169 Uiso 1 1 calc R . .
H17B H 0.6726 1.0199 0.9019 0.169 Uiso 1 1 calc R . .
H17C H 0.7689 1.0459 0.8868 0.169 Uiso 1 1 calc R . .
C18 C 0.1044(18) 0.9949(12) 0.4572(12) 0.097(4) Uani 1 1 d U . .
C19 C 0.081(6) 0.947(4) 0.429(3) 0.097(5) Uani 0.46 1 d PU C 1
C19' C 0.089(6) 0.933(3) 0.414(3) 0.096(4) Uani 0.54 1 d PU C 2
C21' C 0.2660(18) 0.9360(11) 0.4056(12) 0.099(4) Uani 1 1 d U C 2
H21A H 0.2441 0.9677 0.3819 0.118 Uiso 1 1 calc R C 2
H21B H 0.2965 0.9094 0.3828 0.118 Uiso 1 1 calc R C 2
OW1 O 0.2545(9) 1.0208(6) 0.8405(6) 0.070(4) Uani 1 1 d . D 2
O112 O 0.3147(7) 0.8022(4) 0.7437(4) 0.035(3) Uani 1 1 d . E 2
C16 C 0.8012(17) 1.0785(10) 0.7691(12) 0.105(6) Uani 1 1 d U D 2
H16A H 0.8284 1.0945 0.7379 0.157 Uiso 1 1 calc R D 2
H16B H 0.8494 1.0571 0.7920 0.157 Uiso 1 1 calc R D 2
H16C H 0.7783 1.1082 0.7911 0.157 Uiso 1 1 calc R D 2
N5 N 0.127(2) 0.7199(16) 0.3233(16) 0.071(9) Uani 0.50 1 d PDU F 1
N5' N 0.113(2) 0.7466(16) 0.3267(17) 0.069(9) Uani 0.50 1 d PDU F 2
C20 C 0.3434(17) 0.9576(11) 0.4539(12) 0.108(5) Uani 1 1 d U . .
H20A H 0.3962 0.9742 0.4379 0.162 Uiso 1 1 calc R C 2
H20B H 0.3664 0.9266 0.4775 0.162 Uiso 1 1 calc R C 2
H20C H 0.3150 0.9854 0.4758 0.162 Uiso 1 1 calc R C 2
C24 C 0.077(2) 0.7444(14) 0.2224(14) 0.122(7) Uani 1 1 d U F .
C22 C 0.091(2) 0.7794(13) 0.2680(13) 0.122(5) Uani 1 1 d U . .
H22A H 0.0324 0.7988 0.2746 0.146 Uiso 1 1 calc R F 1
H22B H 0.1422 0.8063 0.2657 0.146 Uiso 1 1 calc R F 1
C23 C 0.040(2) 0.6908(13) 0.3375(13) 0.119(5) Uani 1 1 d U . .
H23A H 0.0020 0.6788 0.3029 0.143 Uiso 1 1 calc R F 1
H23B H 0.0597 0.6572 0.3590 0.143 Uiso 1 1 calc R F 1
C25 C -0.019(2) 0.7244(15) 0.3688(15) 0.135(7) Uani 1 1 d U F .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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_3
O18 W1 O16 103.3(5) .
O18 W1 O30 102.8(5) .
O16 W1 O30 86.4(4) .
O18 W1 O32 98.0(5) .
O16 W1 O32 158.6(5) .
O30 W1 O32 87.6(4) .
O18 W1 O25 98.2(5) .
O16 W1 O25 90.2(4) .
O30 W1 O25 159.0(4) .
O32 W1 O25 88.1(4) .
O18 W1 O13 168.0(5) .
O16 W1 O13 86.0(4) .
O30 W1 O13 85.2(4) .
O32 W1 O13 73.0(4) .
O25 W1 O13 73.9(4) .
O24 W2 O4 103.3(5) .
O24 W2 O16 99.9(5) .
O4 W2 O16 86.4(4) .
O24 W2 O23 100.7(5) .
O4 W2 O23 89.1(5) .
O16 W2 O23 159.4(4) .
O24 W2 O21 98.8(5) .
O4 W2 O21 157.8(4) .
O16 W2 O21 87.8(5) .
O23 W2 O21 88.9(5) .
O24 W2 O31 170.7(4) .
O4 W2 O31 84.8(4) .
O16 W2 O31 85.2(4) .
O23 W2 O31 74.3(4) .
O21 W2 O31 73.5(4) .
O12 W3 O1 101.1(5) .
O12 W3 O27 103.0(5) .
O1 W3 O27 86.3(5) .
O12 W3 O22 99.5(5) .
O1 W3 O22 88.9(4) .
O27 W3 O22 157.5(4) .
O12 W3 O112 100.9(5) .
O1 W3 O112 158.0(4) .
O27 W3 O112 87.5(4) .
O22 W3 O112 88.8(4) .
O12 W3 O5 170.3(5) .
O1 W3 O5 85.7(4) .
O27 W3 O5 84.3(4) .
O22 W3 O5 73.4(4) .
O112 W3 O5 72.8(4) .
O6 W4 O112 100.2(5) .
O6 W4 O30 102.2(5) .
O112 W4 O30 89.1(4) .
O6 W4 O10 100.2(5) .
O112 W4 O10 89.0(4) .
O30 W4 O10 157.4(4) .
O6 W4 O4 102.6(5) .
O112 W4 O4 157.3(4) .
O30 W4 O4 86.2(4) .
O10 W4 O4 86.9(4) .
O6 W4 O5 170.4(4) .
O112 W4 O5 73.6(4) .
O30 W4 O5 85.2(4) .
O10 W4 O5 72.7(4) .
O4 W4 O5 83.8(4) .
O43 W5 O8 100.2(5) .
O43 W5 O2 101.2(5) .
O8 W5 O2 86.7(4) .
O43 W5 O44 101.1(5) .
O8 W5 O44 89.4(5) .
O2 W5 O44 157.7(5) .
O43 W5 O3 102.1(5) .
O8 W5 O3 157.7(5) .
O2 W5 O3 87.5(5) .
O44 W5 O3 87.8(4) .
O43 W5 O14 171.7(4) .
O8 W5 O14 86.1(4) .
O2 W5 O14 84.5(4) .
O44 W5 O14 73.3(4) .
O3 W5 O14 71.9(4) .
O40 W6 O27 101.5(5) .
O40 W6 O32 99.4(5) .
O27 W6 O32 89.1(5) .
O40 W6 O35 100.6(5) .
O27 W6 O35 157.9(4) .
O32 W6 O35 86.9(4) .
O40 W6 O9 102.7(5) .
O27 W6 O9 85.0(5) .
O32 W6 O9 157.9(4) .
O35 W6 O9 90.7(4) .
O40 W6 O13 169.8(5) .
O27 W6 O13 84.8(4) .
O32 W6 O13 72.5(4) .
O35 W6 O13 73.4(4) .
O9 W6 O13 85.8(4) .
O33 W7 O10 102.8(5) .
O33 W7 O22 101.5(5) .
O10 W7 O22 89.3(4) .
O33 W7 O34 101.5(5) .
O10 W7 O34 88.6(4) .
O22 W7 O34 156.8(5) .
O33 W7 O8 100.6(5) .
O10 W7 O8 156.5(4) .
O22 W7 O8 87.8(4) .
O34 W7 O8 84.9(4) .
O33 W7 O5 172.7(5) .
O10 W7 O5 72.7(4) .
O22 W7 O5 73.0(4) .
O34 W7 O5 84.3(4) .
O8 W7 O5 84.2(4) .
O11 W8 O9 100.3(5) .
O11 W8 O44 101.7(5) .
O9 W8 O44 157.8(4) .
O11 W8 O46 100.4(5) .
O9 W8 O46 89.9(5) .
O44 W8 O46 88.7(5) .
O11 W8 O1 101.7(5) .
O9 W8 O1 85.1(5) .
O44 W8 O1 87.9(5) .
O46 W8 O1 157.8(4) .
O11 W8 O14 171.1(4) .
O9 W8 O14 85.9(4) .
O44 W8 O14 72.6(4) .
O46 W8 O14 73.0(4) .
O1 W8 O14 85.1(4) .
O26 W9 O34 101.9(5) .
O26 W9 O2 102.4(5) .
O34 W9 O2 86.3(4) .
O26 W9 O23 98.8(5) .
O34 W9 O23 88.6(4) .
O2 W9 O23 158.8(4) .
O26 W9 O36 101.0(5) .
O34 W9 O36 157.0(5) .
O2 W9 O36 89.4(5) .
O23 W9 O36 87.4(5) .
O26 W9 O31 170.5(4) .
O34 W9 O31 84.8(4) .
O2 W9 O31 84.6(4) .
O23 W9 O31 74.5(4) .
O36 W9 O31 72.3(4) .
O19 W10 O36 101.0(6) .
O19 W10 O7 101.4(5) .
O36 W10 O7 157.6(5) .
O19 W10 O21 98.9(5) .
O36 W10 O21 87.9(5) .
O7 W10 O21 89.2(4) .
O19 W10 O17 102.9(5) .
O36 W10 O17 89.6(5) .
O7 W10 O17 84.9(4) .
O21 W10 O17 158.1(4) .
O19 W10 O31 170.3(5) .
O36 W10 O31 72.8(4) .
O7 W10 O31 85.1(4) .
O21 W10 O31 73.7(4) .
O17 W10 O31 84.8(4) .
O20 W11 O3 100.4(5) .
O20 W11 O17 101.6(5) .
O3 W11 O17 90.1(5) .
O20 W11 O28 101.8(5) .
O3 W11 O28 157.7(4) .
O17 W11 O28 86.1(5) .
O20 W11 O46 99.0(5) .
O3 W11 O46 88.4(5) .
O17 W11 O46 159.3(4) .
O28 W11 O46 87.5(5) .
O20 W11 O14 170.3(5) .
O3 W11 O14 73.1(4) .
O17 W11 O14 85.9(4) .
O28 W11 O14 84.7(4) .
O46 W11 O14 73.9(4) .
O29 W12 O7 102.5(5) .
O29 W12 O28 101.6(5) .
O7 W12 O28 86.4(4) .
O29 W12 O25 100.5(5) .
O7 W12 O25 88.7(4) .
O28 W12 O25 157.9(5) .
O29 W12 O35 99.2(5) .
O7 W12 O35 158.3(4) .
O28 W12 O35 89.8(4) .
O25 W12 O35 86.8(4) .
O29 W12 O13 170.4(5) .
O7 W12 O13 85.1(4) .
O28 W12 O13 84.7(4) .
O25 W12 O13 73.4(4) .
O35 W12 O13 73.3(4) .
O31 Si1 O5 109.8(5) .
O31 Si1 O14 108.3(5) .
O5 Si1 O14 110.5(5) .
O31 Si1 O13 108.7(6) .
O5 Si1 O13 109.8(6) .
O14 Si1 O13 109.7(5) .
O47 Cu1 O45 91.6(6) .
O47 Cu1 OW1 172.1(6) .
O45 Cu1 OW1 94.0(5) .
O47 Cu1 OW2 87.5(6) .
O45 Cu1 OW2 178.8(6) .
OW1 Cu1 OW2 87.0(6) .
O47 Cu1 O12 93.4(5) .
O45 Cu1 O12 90.8(5) .
OW1 Cu1 O12 92.0(5) .
OW2 Cu1 O12 88.5(5) .
O47 Cu1 O24 84.8(5) 2_556
O45 Cu1 O24 86.5(4) 2_556
OW1 Cu1 O24 90.1(5) 2_556
OW2 Cu1 O24 94.2(4) 2_556
O12 Cu1 O24 176.7(4) 2_556
O38 Cu2 O37 175.7(6) .
O38 Cu2 O39 89.7(7) .
O37 Cu2 O39 93.8(6) .
O38 Cu2 OW3 86.2(5) .
O37 Cu2 OW3 89.7(5) .
O39 Cu2 OW3 157.4(6) .
O38 Cu2 O18 92.6(6) .
O37 Cu2 O18 89.2(5) .
O39 Cu2 O18 103.1(5) .
OW3 Cu2 O18 99.3(5) .
W3 O1 W8 151.0(6) .
W5 O2 W9 150.1(6) .
W11 O3 W5 122.7(5) .
W2 O4 W4 151.3(6) .
Si1 O5 W3 124.1(5) .
Si1 O5 W4 124.4(5) .
W3 O5 W4 91.4(3) .
Si1 O5 W7 124.5(5) .
W3 O5 W7 91.1(3) .
W4 O5 W7 91.3(3) .
W12 O7 W10 151.2(6) .
W5 O8 W7 151.7(6) .
W8 O9 W6 151.8(6) .
W7 O10 W4 123.2(5) .
W3 O12 Cu1 148.2(6) .
Si1 O13 W1 124.5(5) .
Si1 O13 W12 124.5(6) .
W1 O13 W12 91.6(4) .
Si1 O13 W6 123.4(5) .
W1 O13 W6 91.6(4) .
W12 O13 W6 91.6(3) .
Si1 O14 W11 125.3(6) .
Si1 O14 W5 124.0(5) .
W11 O14 W5 92.3(3) .
Si1 O14 W8 123.0(5) .
W11 O14 W8 91.5(3) .
W5 O14 W8 91.0(3) .
W1 O16 W2 150.3(6) .
W11 O17 W10 151.3(6) .
W1 O18 Cu2 141.7(6) .
W10 O21 W2 121.5(5) .
W3 O22 W7 122.4(5) .
W9 O23 W2 120.4(5) .
W2 O24 Cu1 143.1(6) 2_546
W12 O25 W1 121.0(6) .
W3 O27 W6 151.5(6) .
W12 O28 W11 150.7(6) .
W4 O30 W1 150.7(6) .
Si1 O31 W9 124.2(6) .
Si1 O31 W10 125.1(5) .
W9 O31 W10 91.4(3) .
Si1 O31 W2 124.0(5) .
W9 O31 W2 90.8(3) .
W10 O31 W2 91.2(3) .
W6 O32 W1 122.9(6) .
W9 O34 W7 151.9(6) .
W6 O35 W12 121.8(5) .
W10 O36 W9 123.4(6) .
C9 O37 Cu2 117.5(17) .
C10 O38 Cu2 118.5(15) .
C1 O39 Cu2 131.7(17) .
W8 O44 W5 123.1(5) .
C2 O45 Cu1 126.7(13) .
W8 O46 W11 121.5(5) .
C3 O47 Cu1 126.2(15) .
C2 N2 C8 118.6(18) .
C2 N2 C5 119.7(18) .
C8 N2 C5 121.6(17) .
C3 N1 C11 120(2) .
C3 N1 C15' 122(2) .
C11 N1 C15' 118.5(18) .
C1 N3 C19' 122(4) .
C1 N3 C21' 115(2) .
C19' N3 C21' 122(4) .
C1 N3 C19 124(4) .
C19' N3 C19 16(5) .
C21' N3 C19 120(3) .
C10 N4 C7 120.3(18) .
C10 N4 C4 120.9(19) .
C7 N4 C4 118.6(18) .
O39 C1 N3 126(3) .
O39 C1 H1 117.1 .
N3 C1 H1 117.1 .
O45 C2 N2 124(2) .
O45 C2 H2 118.1 .
N2 C2 H2 118.1 .
O47 C3 N1 123(2) .
O47 C3 H3 118.5 .
N1 C3 H3 118.5 .
C14 C4 N4 109(2) .
C14 C4 H4A 109.8 .
N4 C4 H4A 109.8 .
C14 C4 H4B 109.8 .
N4 C4 H4B 109.8 .
H4A C4 H4B 108.2 .
C6 C5 N2 110.2(17) .
C6 C5 H5A 109.6 .
N2 C5 H5A 109.6 .
C6 C5 H5B 109.6 .
N2 C5 H5B 109.6 .
H5A C5 H5B 108.1 .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C12 C7 N4 115(2) .
C12 C7 H7A 108.4 .
N4 C7 H7A 108.4 .
C12 C7 H7B 108.4 .
N4 C7 H7B 108.4 .
H7A C7 H7B 107.5 .
N2 C8 C13 108.4(17) .
N2 C8 H8A 110.0 .
C13 C8 H8A 110.0 .
N2 C8 H8B 110.0 .
C13 C8 H8B 110.0 .
H8A C8 H8B 108.4 .
O37 C9 N5' 122(3) .
O37 C9 N5 115(3) .
N5' C9 N5 28(2) .
O37 C9 H9 122.5 .
N5' C9 H9 109.0 .
N5 C9 H9 122.5 .
O38 C10 N4 122(2) .
O38 C10 H10 119.2 .
N4 C10 H10 119.2 .
N1 C11 C16 118(2) .
N1 C11 H11A 107.8 .
C16 C11 H11A 107.8 .
N1 C11 H11B 107.8 .
C16 C11 H11B 107.8 .
H11A C11 H11B 107.1 .
C7 C12 H12A 109.5 .
C7 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C7 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C4 C14 H14A 109.5 .
C4 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C4 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
N1 C15' C17 112(2) .
N1 C15' H15A 109.3 .
C17 C15' H15A 109.3 .
N1 C15' H15B 109.3 .
C17 C15' H15B 109.3 .
H15A C15' H15B 108.0 .
C15' C17 H17A 109.5 .
C15' C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15' C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 C19' 9(6) .
C18 C19 N3 109(6) .
N3 C19' C18 101(4) .
N3 C21' C20 115(2) .
N3 C21' H21A 108.5 .
C20 C21' H21A 108.5 .
N3 C21' H21B 108.5 .
C20 C21' H21B 108.5 .
H21A C21' H21B 107.5 .
W4 O112 W3 122.2(5) .
C11 C16 H16A 109.5 .
C11 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C11 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C9 N5 C23 126(4) .
C9 N5 C22 106(3) .
C23 N5 C22 110(2) .
C9 N5' C22 128(3) .
C9 N5' C23 111(3) .
C22 N5' C23 117(2) .
C21' C20 H20A 109.5 .
C21' C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C21' C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C24 C22 N5' 114(3) .
C24 C22 N5 96(3) .
N5' C22 N5 18.5(19) .
C24 C22 H22A 112.5 .
N5' C22 H22A 99.2 .
N5 C22 H22A 112.5 .
C24 C22 H22B 112.5 .
N5' C22 H22B 108.0 .
N5 C22 H22B 112.5 .
H22A C22 H22B 110.1 .
C25 C23 N5 114(3) .
C25 C23 N5' 93(3) .
N5 C23 N5' 23(2) .
C25 C23 H23A 108.7 .
N5 C23 H23A 108.7 .
N5' C23 H23A 111.8 .
C25 C23 H23B 108.7 .
N5 C23 H23B 108.7 .
N5' C23 H23B 125.5 .
H23A C23 H23B 107.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O18 1.688(10) .
W1 O16 1.888(10) .
W1 O30 1.913(11) .
W1 O32 1.914(10) .
W1 O25 1.926(10) .
W1 O13 2.331(10) .
W2 O24 1.712(10) .
W2 O4 1.878(10) .
W2 O16 1.918(10) .
W2 O23 1.928(11) .
W2 O21 1.938(11) .
W2 O31 2.355(9) .
W3 O12 1.701(10) .
W3 O1 1.888(10) .
W3 O27 1.898(12) .
W3 O22 1.907(11) .
W3 O112 1.946(10) .
W3 O5 2.344(9) .
W4 O6 1.691(10) .
W4 O112 1.889(10) .
W4 O30 1.897(12) .
W4 O10 1.914(11) .
W4 O4 1.931(10) .
W4 O5 2.348(9) .
W5 O43 1.730(11) .
W5 O8 1.864(11) .
W5 O2 1.896(9) .
W5 O44 1.918(11) .
W5 O3 1.937(10) .
W5 O14 2.333(10) .
W6 O40 1.703(10) .
W6 O27 1.901(12) .
W6 O32 1.910(11) .
W6 O35 1.924(11) .
W6 O9 1.938(11) .
W6 O13 2.355(9) .
W7 O33 1.699(12) .
W7 O10 1.908(11) .
W7 O22 1.920(11) .
W7 O34 1.922(11) .
W7 O8 1.944(11) .
W7 O5 2.352(10) .
W8 O11 1.691(10) .
W8 O9 1.871(11) .
W8 O44 1.901(11) .
W8 O46 1.912(10) .
W8 O1 1.924(10) .
W8 O14 2.375(9) .
W9 O26 1.699(11) .
W9 O34 1.888(12) .
W9 O2 1.922(9) .
W9 O23 1.931(11) .
W9 O36 1.935(12) .
W9 O31 2.347(11) .
W10 O19 1.718(10) .
W10 O36 1.888(12) .
W10 O7 1.920(11) .
W10 O21 1.921(10) .
W10 O17 1.923(10) .
W10 O31 2.356(10) .
W11 O20 1.691(10) .
W11 O3 1.885(11) .
W11 O17 1.888(9) .
W11 O28 1.907(11) .
W11 O46 1.941(10) .
W11 O14 2.317(10) .
W12 O29 1.687(11) .
W12 O7 1.892(10) .
W12 O28 1.899(11) .
W12 O25 1.930(10) .
W12 O35 1.936(10) .
W12 O13 2.349(10) .
Si1 O31 1.620(10) .
Si1 O5 1.620(10) .
Si1 O14 1.628(10) .
Si1 O13 1.627(11) .
Cu1 O47 1.907(12) .
Cu1 O45 1.942(12) .
Cu1 OW1 2.065(14) .
Cu1 OW2 2.086(15) .
Cu1 O12 2.366(10) .
Cu1 O24 2.429(10) 2_556
Cu2 O38 1.924(13) .
Cu2 O37 1.951(13) .
Cu2 O39 1.949(13) .
Cu2 OW3 2.008(11) .
Cu2 O18 2.272(11) .
O24 Cu1 2.429(10) 2_546
O37 C9 1.24(3) .
O38 C10 1.22(3) .
O39 C1 1.26(3) .
O45 C2 1.22(2) .
O47 C3 1.21(3) .
N2 C2 1.36(2) .
N2 C8 1.44(2) .
N2 C5 1.48(2) .
N1 C3 1.33(3) .
N1 C11 1.41(3) .
N1 C15' 1.51(3) .
N3 C1 1.32(3) .
N3 C19' 1.43(7) .
N3 C21' 1.45(3) .
N3 C19 1.70(8) .
N4 C10 1.37(3) .
N4 C7 1.44(3) .
N4 C4 1.45(2) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C14 1.44(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.43(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C12 1.44(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C13 1.52(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N5' 1.39(3) .
C9 N5 1.39(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C16 1.58(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15' C17 1.62(3) .
C15' H15A 0.9700 .
C15' H15B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.34(8) .
C18 C19' 1.78(7) .
C21' C20 1.57(3) .
C21' H21A 0.9700 .
C21' H21B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N5 C23 1.48(4) .
N5 C22 1.96(5) .
N5' C22 1.60(4) .
N5' C23 1.71(5) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C24 C22 1.37(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C25 1.43(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
