#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:37:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180479 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214870.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_7214870
loop_
_publ_author_name
'Zhao, Junwei'
'Luo, Jie'
'Chen, Lijuan'
'Yuan, Jing'
'Li, Huiying'
'Ma, Pengtao'
'Wang, Jingping'
'Niu, Jingyang'
_publ_section_title
;
 Novel 1-D double-chain organic--inorganic hybrid polyoxotungstates
 constructed from dimeric copper--lanthanide heterometallic
 silicotungstate units
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7981
_journal_paper_doi               10.1039/c2ce26007g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H100 Cu3 N12 O96 Pr2 Si2 W22'
_chemical_formula_weight         6594.42
_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                86.035(3)
_cell_angle_beta                 76.034(3)
_cell_angle_gamma                74.011(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4614(19)
_cell_length_b                   12.537(2)
_cell_length_c                   21.337(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.90
_cell_volume                     2860.2(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    23.522
_exptl_absorpt_correction_T_max  0.0786
_exptl_absorpt_correction_T_min  0.0405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    3.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2921
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.206
_refine_diff_density_min         -3.956
_refine_diff_density_rms         0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                6831
_reflns_number_total             9939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26007g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214870
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
Pr1 Pr 1.38570(12) 0.79358(10) -0.26891(5) 0.0323(3) Uani 1 1 d .
Si1 Si 1.7407(5) 0.8021(4) -0.2304(2) 0.0210(12) Uani 1 1 d .
O1 O 1.7359(16) 1.0549(11) -0.0463(6) 0.042(4) Uani 1 1 d .
O2 O 1.9396(14) 0.9236(11) -0.1348(6) 0.031(4) Uani 1 1 d .
O3 O 1.5976(13) 0.9492(10) -0.0957(6) 0.026(3) Uani 1 1 d U
O4 O 1.8171(12) 0.8097(10) -0.1766(5) 0.020(3) Uani 1 1 d U
O5 O 1.7437(14) 1.0475(10) -0.1765(6) 0.028(3) Uani 1 1 d .
O6 O 1.7953(13) 0.8202(11) -0.0533(6) 0.030(3) Uani 1 1 d .
O7 O 1.8702(15) 0.5972(11) -0.0273(6) 0.035(4) Uani 1 1 d .
O8 O 1.8811(13) 0.5704(10) -0.1590(6) 0.028(3) Uani 1 1 d .
O9 O 1.6759(13) 0.6875(10) -0.0866(6) 0.029(3) Uani 1 1 d U
O10 O 1.9990(12) 0.7025(10) -0.1273(6) 0.024(3) Uani 1 1 d .
O11 O 2.1752(13) 0.8088(10) -0.1988(6) 0.030(3) Uani 1 1 d .
O12 O 1.9876(14) 0.9089(11) -0.2628(6) 0.034(4) Uani 1 1 d .
O13 O 2.0509(13) 0.6945(10) -0.2535(6) 0.026(3) Uani 1 1 d U
O14 O 1.6172(16) 1.2306(11) -0.2368(7) 0.043(4) Uani 1 1 d .
O15 O 1.7451(12) 0.9055(10) -0.2800(5) 0.019(3) Uani 1 1 d U
O16 O 1.8303(14) 1.0795(9) -0.2994(6) 0.030(4) Uani 1 1 d .
O17 O 1.6176(13) 1.0780(10) -0.3266(6) 0.027(3) Uani 1 1 d U
O18 O 1.5305(14) 1.0427(10) -0.1986(6) 0.030(3) Uani 1 1 d .
O19 O 1.3475(16) 1.0475(12) -0.0837(6) 0.046(4) Uani 1 1 d .
O20 O 1.3517(15) 0.9303(12) -0.1872(6) 0.040(4) Uani 1 1 d .
O21 O 1.6022(12) 0.8036(10) -0.1948(5) 0.023(3) Uani 1 1 d U
O22 O 1.4434(14) 0.8166(11) -0.0861(6) 0.035(4) Uani 1 1 d .
O23 O 1.4805(13) 0.5935(11) -0.0654(6) 0.031(3) Uani 1 1 d U
O24 O 1.4297(13) 0.6820(10) -0.1771(6) 0.028(3) Uani 1 1 d .
O25 O 1.6709(14) 0.5684(11) -0.1837(6) 0.032(4) Uani 1 1 d .
O26 O 1.8644(13) 0.3735(10) -0.2088(6) 0.031(3) Uani 1 1 d U
O27 O 1.7871(13) 0.5060(10) -0.3064(6) 0.028(3) Uani 1 1 d .
O28 O 1.8073(13) 0.6885(10) -0.2719(6) 0.024(3) Uani 1 1 d .
O29 O 1.9938(13) 0.5098(10) -0.2794(6) 0.024(3) Uani 1 1 d .
O30 O 2.1726(14) 0.5890(12) -0.3708(7) 0.036(4) Uani 1 1 d .
O31 O 1.9339(13) 0.6119(10) -0.3863(6) 0.026(3) Uani 1 1 d U
O32 O 1.9915(14) 0.7914(11) -0.3579(6) 0.033(4) Uani 1 1 d .
O33 O 2.0540(15) 0.9924(13) -0.3881(6) 0.045(4) Uani 1 1 d .
O34 O 1.8282(15) 0.9622(11) -0.3980(6) 0.034(4) Uani 1 1 d .
O35 O 1.6106(16) 0.9812(12) -0.4405(6) 0.042(4) Uani 1 1 d .
O36 O 1.5161(13) 0.9080(11) -0.3209(6) 0.030(3) Uani 1 1 d .
O37 O 1.7394(15) 0.7863(10) -0.3882(6) 0.037(4) Uani 1 1 d .
O38 O 1.7399(14) 0.5791(11) -0.4284(6) 0.034(4) Uani 1 1 d .
O39 O 1.5888(13) 0.6724(11) -0.3145(6) 0.029(3) Uani 1 1 d .
O1W O 1.360(2) 0.7708(17) -0.3807(9) 0.081(6) Uani 1 1 d U
O2W O 1.2296(18) 0.9713(14) -0.2992(8) 0.061(5) Uani 1 1 d U
O3W O 1.3366(17) 0.6084(13) -0.2830(8) 0.055(5) Uani 1 1 d .
O4W O 2.0729(16) 1.4226(12) -0.4544(7) 0.047(4) Uani 1 1 d .
O5W O 0.507(4) 0.412(4) 0.449(2) 0.088(13) Uani 0.50 1 d PU
O6W O 0.396(2) 0.680(2) 0.0872(11) 0.025(6) Uani 0.50 1 d P
O7W O 0.4807(19) 0.5450(15) 0.2512(9) 0.069(5) Uani 1 1 d U
O8W O 0.532(2) 0.8244(16) 0.0282(8) 0.073(6) Uani 1 1 d U
O9W O 0.011(2) 0.8604(15) 0.2158(9) 0.068(5) Uani 1 1 d U
O10W O 2.375(4) 0.953(3) -0.4393(17) 0.067(11) Uiso 0.50 1 d P
O11W O 1.373(4) 0.431(3) -0.0419(17) 0.063(10) Uiso 0.50 1 d P
W1 W 1.75587(9) 0.95622(7) -0.10230(4) 0.0275(2) Uani 1 1 d .
W2 W 1.83894(9) 0.67769(6) -0.09251(4) 0.0268(2) Uani 1 1 d .
W3 W 2.02264(9) 0.80995(7) -0.19546(4) 0.0262(2) Uani 1 1 d .
W4 W 1.66659(9) 1.09040(6) -0.24888(4) 0.0285(2) Uani 1 1 d .
W5 W 1.45100(9) 0.94793(7) -0.13861(4) 0.0290(2) Uani 1 1 d .
W6 W 1.53199(9) 0.67560(7) -0.12799(4) 0.0283(2) Uani 1 1 d .
W7 W 1.83544(9) 0.51116(6) -0.22710(4) 0.0259(2) Uani 1 1 d .
W8 W 2.02471(8) 0.63892(7) -0.33029(4) 0.0255(2) Uani 1 1 d .
W9 W 1.93338(9) 0.94550(7) -0.34358(4) 0.0288(2) Uani 1 1 d .
W10 W 1.65253(9) 0.93893(7) -0.36822(4) 0.0289(2) Uani 1 1 d .
W11 W 1.74335(8) 0.63764(7) -0.35848(4) 0.0253(2) Uani 1 1 d .
Cu1 Cu 2.0787(3) 1.2468(2) -0.41530(12) 0.0396(7) Uani 1 1 d .
Cu2 Cu 2.0000 1.0000 0.0000 0.094(2) Uani 1 2 d S
N1 N 2.268(2) 1.2037(18) -0.4524(11) 0.063(7) Uani 1 1 d .
H1A H 2.2987 1.1295 -0.4545 0.076 Uiso 1 1 calc R
H1B H 2.2869 1.2328 -0.4921 0.076 Uiso 1 1 calc R
N2 N 2.123(2) 1.2701(17) -0.3320(9) 0.054(6) Uani 1 1 d .
H2B H 2.0882 1.3410 -0.3191 0.065 Uiso 1 1 calc R
H2C H 2.0930 1.2257 -0.3009 0.065 Uiso 1 1 calc R
N3 N 1.896(2) 1.2795(16) -0.3787(8) 0.044(5) Uani 1 1 d .
H3A H 1.8781 1.2243 -0.3522 0.053 Uiso 1 1 calc R
H3B H 1.8688 1.3430 -0.3560 0.053 Uiso 1 1 calc R
N4 N 2.038(2) 1.2039(18) -0.4953(9) 0.064(7) Uani 1 1 d .
H4B H 2.0571 1.2499 -0.5280 0.076 Uiso 1 1 calc R
H4C H 2.0828 1.1343 -0.5070 0.076 Uiso 1 1 calc R
N5 N 2.131(2) 0.8587(18) -0.0359(10) 0.063 Uiso 1 1 d .
H5A H 2.1384 0.8592 -0.0789 0.076 Uiso 1 1 calc R
H5B H 2.2042 0.8632 -0.0295 0.076 Uiso 1 1 calc R
N6 N 1.927(2) 0.9046(17) 0.0744(10) 0.063 Uiso 1 1 d .
H6A H 1.9234 0.9288 0.1137 0.075 Uiso 1 1 calc R
H6B H 1.8523 0.8973 0.0721 0.075 Uiso 1 1 calc R
C1 C 2.314(3) 1.249(3) -0.4083(14) 0.075 Uiso 1 1 d .
H1C H 2.4023 1.2126 -0.4147 0.090 Uiso 1 1 calc R
H1D H 2.3063 1.3268 -0.4195 0.090 Uiso 1 1 calc R
C2 C 2.260(4) 1.244(3) -0.3432(16) 0.093(11) Uiso 1 1 d .
H2A H 2.2796 1.1630 -0.3373 0.112 Uiso 1 1 calc R
C3 C 2.301(4) 1.277(4) -0.2839(19) 0.136(16) Uiso 1 1 d .
H3C H 2.3908 1.2565 -0.2921 0.204 Uiso 1 1 calc R
H3D H 2.2682 1.2398 -0.2458 0.204 Uiso 1 1 calc R
H3E H 2.2703 1.3560 -0.2775 0.204 Uiso 1 1 calc R
C4 C 1.834(3) 1.290(3) -0.4330(16) 0.083(10) Uiso 1 1 d .
H4A H 1.8444 1.3606 -0.4534 0.099 Uiso 1 1 calc R
C5 C 1.903(4) 1.211(3) -0.4818(17) 0.097(12) Uani 1 1 d U
H5C H 1.8730 1.2312 -0.5210 0.117 Uiso 1 1 calc R
H5D H 1.8899 1.1386 -0.4680 0.117 Uiso 1 1 calc R
C6 C 1.687(3) 1.313(3) -0.4105(15) 0.071(9) Uani 1 1 d .
H6C H 1.6519 1.3193 -0.4477 0.106 Uiso 1 1 calc R
H6D H 1.6523 1.3802 -0.3861 0.106 Uiso 1 1 calc R
H6E H 1.6666 1.2521 -0.3841 0.106 Uiso 1 1 calc R
C7 C 2.118(3) 0.768(3) -0.0157(11) 0.078 Uiso 1 1 d D
H7A H 2.2006 0.7282 -0.0096 0.093 Uiso 1 1 calc R
C8 C 2.042(3) 0.791(2) 0.0519(11) 0.073 Uiso 1 1 d D
H8A H 2.1014 0.7875 0.0783 0.088 Uiso 1 1 calc R
H8B H 2.0069 0.7288 0.0649 0.088 Uiso 1 1 calc R
C9 C 2.099(3) 0.697(2) -0.0650(13) 0.082 Uiso 1 1 d D
H9A H 2.1532 0.7042 -0.1061 0.123 Uiso 1 1 calc R
H9B H 2.0135 0.7216 -0.0689 0.123 Uiso 1 1 calc R
H9C H 2.1168 0.6210 -0.0514 0.123 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'
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'
Pr Pr -0.2180 2.8214 '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
O36 Pr1 O24 120.8(5) . .
O36 Pr1 O39 72.6(4) . .
O24 Pr1 O39 78.5(4) . .
O36 Pr1 O20 77.3(5) . .
O24 Pr1 O20 77.1(4) . .
O39 Pr1 O20 122.9(5) . .
O36 Pr1 O11 140.4(4) . 1_455
O24 Pr1 O11 77.1(5) . 1_455
O39 Pr1 O11 146.5(4) . 1_455
O20 Pr1 O11 72.9(5) . 1_455
O36 Pr1 O1W 84.6(6) . .
O24 Pr1 O1W 139.4(6) . .
O39 Pr1 O1W 80.5(6) . .
O20 Pr1 O1W 142.9(6) . .
O11 Pr1 O1W 104.0(6) 1_455 .
O36 Pr1 O3W 141.5(5) . .
O24 Pr1 O3W 74.3(5) . .
O39 Pr1 O3W 77.0(5) . .
O20 Pr1 O3W 140.4(5) . .
O11 Pr1 O3W 74.6(5) 1_455 .
O1W Pr1 O3W 67.3(6) . .
O36 Pr1 O2W 76.4(5) . .
O24 Pr1 O2W 141.1(5) . .
O39 Pr1 O2W 139.5(5) . .
O20 Pr1 O2W 73.3(5) . .
O11 Pr1 O2W 70.5(5) 1_455 .
O1W Pr1 O2W 71.1(6) . .
O3W Pr1 O2W 115.6(6) . .
O21 Si1 O15 111.7(7) . .
O21 Si1 O4 108.7(7) . .
O15 Si1 O4 108.8(7) . .
O21 Si1 O28 110.0(7) . .
O15 Si1 O28 107.7(6) . .
O4 Si1 O28 109.9(7) . .
W3 O2 W1 119.6(6) . .
W1 O3 W5 150.6(7) . .
Si1 O4 W3 126.8(6) . .
Si1 O4 W1 123.4(7) . .
W3 O4 W1 91.8(4) . .
Si1 O4 W2 122.4(6) . .
W3 O4 W2 91.8(5) . .
W1 O4 W2 90.9(4) . .
W1 O5 W4 147.4(8) . .
W2 O6 W1 121.7(6) . .
W2 O8 W7 148.8(8) . .
W2 O9 W6 150.9(7) . .
W2 O10 W3 121.1(7) . .
W3 O11 Pr1 146.1(7) . 1_655
W3 O12 W9 151.5(7) . .
W3 O13 W8 150.7(8) . .
Si1 O15 W4 123.8(6) . .
Si1 O15 W10 124.8(7) . .
W4 O15 W10 91.6(4) . .
Si1 O15 W9 125.0(7) . .
W4 O15 W9 89.8(4) . .
W10 O15 W9 91.7(4) . .
W4 O16 W9 122.3(7) . .
W4 O17 W10 122.3(6) . .
W4 O18 W5 155.7(8) . .
W5 O20 Pr1 130.4(8) . .
Si1 O21 W6 129.1(7) . .
Si1 O21 W5 127.5(7) . .
W6 O21 W5 92.4(4) . .
W6 O22 W5 116.3(6) . .
W6 O24 Pr1 133.5(6) . .
W7 O25 W6 154.8(8) . .
W7 O27 W11 122.1(6) . .
Si1 O28 W7 124.1(6) . .
Si1 O28 W11 125.0(7) . .
W7 O28 W11 92.8(4) . .
Si1 O28 W8 123.5(7) . .
W7 O28 W8 89.6(4) . .
W11 O28 W8 92.0(4) . .
W7 O29 W8 121.8(7) . .
W8 O31 W11 121.5(6) . .
W9 O32 W8 153.5(7) . .
W9 O34 W10 122.6(6) . .
W10 O36 Pr1 156.8(7) . .
W11 O37 W10 142.5(8) . .
W11 O39 Pr1 156.6(7) . .
O1 W1 O3 102.4(7) . .
O1 W1 O5 99.9(6) . .
O3 W1 O5 88.8(6) . .
O1 W1 O6 101.9(6) . .
O3 W1 O6 92.4(6) . .
O5 W1 O6 157.4(5) . .
O1 W1 O2 98.9(7) . .
O3 W1 O2 158.7(5) . .
O5 W1 O2 86.6(6) . .
O6 W1 O2 84.2(6) . .
O1 W1 O4 170.5(7) . .
O3 W1 O4 86.3(5) . .
O5 W1 O4 84.0(5) . .
O6 W1 O4 73.5(5) . .
O2 W1 O4 72.6(5) . .
O7 W2 O9 103.1(6) . .
O7 W2 O8 102.4(6) . .
O9 W2 O8 88.4(6) . .
O7 W2 O10 99.4(6) . .
O9 W2 O10 157.5(5) . .
O8 W2 O10 86.7(5) . .
O7 W2 O6 98.6(6) . .
O9 W2 O6 90.8(6) . .
O8 W2 O6 158.6(5) . .
O10 W2 O6 85.9(6) . .
O7 W2 O4 169.2(6) . .
O9 W2 O4 84.8(5) . .
O8 W2 O4 85.0(5) . .
O10 W2 O4 72.9(5) . .
O6 W2 O4 73.7(5) . .
O11 W3 O2 99.5(6) . .
O11 W3 O12 101.1(6) . .
O2 W3 O12 90.3(6) . .
O11 W3 O13 99.6(6) . .
O2 W3 O13 160.9(6) . .
O12 W3 O13 87.2(6) . .
O11 W3 O10 100.0(6) . .
O2 W3 O10 88.9(5) . .
O12 W3 O10 158.7(6) . .
O13 W3 O10 86.6(5) . .
O11 W3 O4 172.5(5) . .
O2 W3 O4 75.9(5) . .
O12 W3 O4 85.0(5) . .
O13 W3 O4 85.0(5) . .
O10 W3 O4 74.2(5) . .
O14 W4 O18 102.1(7) . .
O14 W4 O16 99.2(6) . .
O18 W4 O16 158.2(5) . .
O14 W4 O17 101.4(6) . .
O18 W4 O17 91.8(6) . .
O16 W4 O17 88.1(6) . .
O14 W4 O5 98.9(6) . .
O18 W4 O5 86.4(6) . .
O16 W4 O5 86.1(6) . .
O17 W4 O5 159.5(5) . .
O14 W4 O15 172.1(6) . .
O18 W4 O15 84.0(5) . .
O16 W4 O15 75.1(5) . .
O17 W4 O15 73.2(5) . .
O5 W4 O15 86.3(5) . .
O19 W5 O20 101.0(7) . .
O19 W5 O18 99.6(6) . .
O20 W5 O18 95.8(6) . .
O19 W5 O22 98.7(6) . .
O20 W5 O22 96.0(6) . .
O18 W5 O22 155.8(6) . .
O19 W5 O3 90.6(6) . .
O20 W5 O3 168.3(6) . .
O18 W5 O3 80.2(5) . .
O22 W5 O3 84.0(6) . .
O19 W5 O21 169.4(6) . .
O20 W5 O21 87.5(6) . .
O18 W5 O21 85.6(5) . .
O22 W5 O21 73.9(5) . .
O3 W5 O21 81.2(5) . .
O23 W6 O24 101.9(6) . .
O23 W6 O22 96.6(6) . .
O24 W6 O22 95.4(6) . .
O23 W6 O25 102.5(6) . .
O24 W6 O25 93.9(6) . .
O22 W6 O25 156.5(6) . .
O23 W6 O9 91.3(6) . .
O24 W6 O9 166.6(5) . .
O22 W6 O9 84.4(6) . .
O25 W6 O9 81.6(5) . .
O23 W6 O21 168.9(6) . .
O24 W6 O21 86.3(5) . .
O22 W6 O21 74.9(5) . .
O25 W6 O21 84.2(5) . .
O9 W6 O21 80.8(5) . .
O26 W7 O25 103.5(6) . .
O26 W7 O29 98.1(6) . .
O25 W7 O29 158.4(5) . .
O26 W7 O27 98.2(6) . .
O25 W7 O27 91.4(6) . .
O29 W7 O27 85.8(6) . .
O26 W7 O8 102.6(6) . .
O25 W7 O8 87.0(6) . .
O29 W7 O8 88.0(5) . .
O27 W7 O8 159.0(5) . .
O26 W7 O28 169.4(5) . .
O25 W7 O28 82.6(5) . .
O29 W7 O28 76.1(5) . .
O27 W7 O28 72.8(5) . .
O8 W7 O28 86.3(5) . .
O30 W8 O31 103.0(6) . .
O30 W8 O32 101.2(6) . .
O31 W8 O32 89.1(6) . .
O30 W8 O13 100.2(6) . .
O31 W8 O13 156.8(6) . .
O32 W8 O13 84.9(5) . .
O30 W8 O29 101.5(6) . .
O31 W8 O29 89.2(5) . .
O32 W8 O29 157.0(5) . .
O13 W8 O29 87.7(5) . .
O30 W8 O28 173.0(5) . .
O31 W8 O28 73.7(5) . .
O32 W8 O28 85.0(5) . .
O13 W8 O28 83.5(5) . .
O29 W8 O28 72.5(5) . .
O33 W9 O34 103.5(7) . .
O33 W9 O32 102.5(7) . .
O34 W9 O32 92.0(6) . .
O33 W9 O16 100.2(7) . .
O34 W9 O16 90.1(6) . .
O32 W9 O16 156.0(5) . .
O33 W9 O12 100.2(7) . .
O34 W9 O12 156.2(6) . .
O32 W9 O12 84.3(6) . .
O16 W9 O12 84.2(6) . .
O33 W9 O15 172.0(6) . .
O34 W9 O15 73.8(5) . .
O32 W9 O15 85.2(5) . .
O16 W9 O15 72.5(5) . .
O12 W9 O15 82.5(5) . .
O35 W10 O36 102.2(7) . .
O35 W10 O17 101.4(6) . .
O36 W10 O17 93.3(6) . .
O35 W10 O37 99.9(7) . .
O36 W10 O37 94.1(6) . .
O17 W10 O37 155.5(6) . .
O35 W10 O34 95.0(6) . .
O36 W10 O34 162.8(6) . .
O17 W10 O34 82.6(5) . .
O37 W10 O34 83.4(6) . .
O35 W10 O15 166.2(6) . .
O36 W10 O15 90.8(5) . .
O17 W10 O15 72.8(5) . .
O37 W10 O15 83.7(5) . .
O34 W10 O15 72.0(5) . .
O38 W11 O39 104.7(6) . .
O38 W11 O37 99.9(6) . .
O39 W11 O37 94.4(6) . .
O38 W11 O27 100.8(6) . .
O39 W11 O27 92.3(6) . .
O37 W11 O27 155.8(6) . .
O38 W11 O31 91.9(6) . .
O39 W11 O31 163.3(5) . .
O37 W11 O31 84.0(6) . .
O27 W11 O31 83.0(5) . .
O38 W11 O28 163.7(6) . .
O39 W11 O28 90.5(5) . .
O37 W11 O28 84.5(5) . .
O27 W11 O28 72.2(5) . .
O31 W11 O28 72.8(5) . .
N3 Cu1 N4 84.5(9) . .
N3 Cu1 N2 95.7(8) . .
N4 Cu1 N2 173.0(9) . .
N3 Cu1 N1 176.8(8) . .
N4 Cu1 N1 94.7(9) . .
N2 Cu1 N1 84.8(9) . .
N3 Cu1 O4W 94.8(7) . .
N4 Cu1 O4W 91.4(7) . .
N2 Cu1 O4W 95.5(7) . .
N1 Cu1 O4W 88.3(8) . .
N5 Cu2 N5 180.000(2) 2_975 .
N5 Cu2 N6 87.8(9) 2_975 2_975
N5 Cu2 N6 92.2(9) . 2_975
N5 Cu2 N6 92.2(9) 2_975 .
N5 Cu2 N6 87.8(9) . .
N6 Cu2 N6 180.0(9) 2_975 .
C1 N1 Cu1 103.7(17) . .
C1 N1 H1A 111.0 . .
Cu1 N1 H1A 111.0 . .
C1 N1 H1B 111.0 . .
Cu1 N1 H1B 111.0 . .
H1A N1 H1B 109.0 . .
C2 N2 Cu1 108.6(17) . .
C2 N2 H2B 110.0 . .
Cu1 N2 H2B 110.0 . .
C2 N2 H2C 110.0 . .
Cu1 N2 H2C 110.0 . .
H2B N2 H2C 108.4 . .
C4 N3 Cu1 108.1(17) . .
C4 N3 H3A 110.1 . .
Cu1 N3 H3A 110.1 . .
C4 N3 H3B 110.1 . .
Cu1 N3 H3B 110.1 . .
H3A N3 H3B 108.4 . .
C5 N4 Cu1 109.4(18) . .
C5 N4 H4B 109.8 . .
Cu1 N4 H4B 109.8 . .
C5 N4 H4C 109.8 . .
Cu1 N4 H4C 109.8 . .
H4B N4 H4C 108.2 . .
C7 N5 Cu2 120(2) . .
C7 N5 H5A 107.3 . .
Cu2 N5 H5A 107.3 . .
C7 N5 H5B 107.3 . .
Cu2 N5 H5B 107.3 . .
H5A N5 H5B 106.9 . .
C8 N6 Cu2 93.6(14) . .
C8 N6 H6A 113.0 . .
Cu2 N6 H6A 113.0 . .
C8 N6 H6B 113.0 . .
Cu2 N6 H6B 113.0 . .
H6A N6 H6B 110.4 . .
C2 C1 N1 118(3) . .
C2 C1 H1C 107.8 . .
N1 C1 H1C 107.8 . .
C2 C1 H1D 107.8 . .
N1 C1 H1D 107.8 . .
H1C C1 H1D 107.1 . .
C1 C2 N2 111(3) . .
C1 C2 C3 129(3) . .
N2 C2 C3 112(3) . .
C1 C2 H2A 99.9 . .
N2 C2 H2A 99.9 . .
C3 C2 H2A 99.9 . .
C2 C3 H3C 109.5 . .
C2 C3 H3D 109.5 . .
H3C C3 H3D 109.5 . .
C2 C3 H3E 109.5 . .
H3C C3 H3E 109.5 . .
H3D C3 H3E 109.5 . .
C5 C4 N3 111(3) . .
C5 C4 C6 120(3) . .
N3 C4 C6 113(3) . .
C5 C4 H4A 103.2 . .
N3 C4 H4A 103.2 . .
C6 C4 H4A 103.2 . .
C4 C5 N4 111(3) . .
C4 C5 H5C 109.5 . .
N4 C5 H5C 109.5 . .
C4 C5 H5D 109.5 . .
N4 C5 H5D 109.5 . .
H5C C5 H5D 108.1 . .
C4 C6 H6C 109.5 . .
C4 C6 H6D 109.5 . .
H6C C6 H6D 109.5 . .
C4 C6 H6E 109.5 . .
H6C C6 H6E 109.5 . .
H6D C6 H6E 109.5 . .
N5 C7 C8 104(2) . .
N5 C7 C9 114(2) . .
C8 C7 C9 127(3) . .
N5 C7 H7A 102.9 . .
C8 C7 H7A 102.9 . .
C9 C7 H7A 102.8 . .
C7 C8 N6 124(3) . .
C7 C8 H8A 106.3 . .
N6 C8 H8A 106.3 . .
C7 C8 H8B 106.3 . .
N6 C8 H8B 106.3 . .
H8A C8 H8B 106.4 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O36 2.384(13) .
Pr1 O24 2.399(13) .
Pr1 O39 2.416(15) .
Pr1 O20 2.418(14) .
Pr1 O11 2.478(13) 1_455
Pr1 O1W 2.519(19) .
Pr1 O3W 2.587(16) .
Pr1 O2W 2.597(19) .
Si1 O21 1.582(13) .
Si1 O15 1.620(12) .
Si1 O4 1.624(13) .
Si1 O28 1.626(12) .
O1 W1 1.711(13) .
O2 W3 1.877(13) .
O2 W1 1.986(15) .
O3 W1 1.812(14) .
O3 W5 2.102(14) .
O4 W3 2.293(13) .
O4 W1 2.354(12) .
O4 W2 2.367(11) .
O5 W1 1.898(12) .
O5 W4 1.934(13) .
O6 W2 1.911(13) .
O6 W1 1.939(13) .
O7 W2 1.711(13) .
O8 W2 1.906(13) .
O8 W7 1.915(13) .
O9 W2 1.813(14) .
O9 W6 2.092(15) .
O10 W2 1.908(13) .
O10 W3 1.934(12) .
O11 W3 1.729(14) .
O11 Pr1 2.478(13) 1_655
O12 W3 1.878(13) .
O12 W9 1.953(14) .
O13 W3 1.878(13) .
O13 W8 1.943(13) .
O14 W4 1.709(13) .
O15 W4 2.323(12) .
O15 W10 2.335(12) .
O15 W9 2.416(12) .
O16 W4 1.898(14) .
O16 W9 1.923(12) .
O17 W4 1.903(13) .
O17 W10 1.910(13) .
O18 W4 1.887(14) .
O18 W5 1.924(13) .
O19 W5 1.747(14) .
O20 W5 1.777(15) .
O21 W6 2.257(11) .
O21 W5 2.299(13) .
O22 W6 1.935(13) .
O22 W5 1.937(13) .
O23 W6 1.720(13) .
O24 W6 1.735(14) .
O25 W7 1.853(15) .
O25 W6 1.970(15) .
O26 W7 1.701(12) .
O27 W7 1.913(13) .
O27 W11 1.942(12) .
O28 W7 2.328(12) .
O28 W11 2.331(12) .
O28 W8 2.430(13) .
O29 W7 1.883(13) .
O29 W8 1.953(12) .
O30 W8 1.672(15) .
O31 W8 1.864(13) .
O31 W11 2.058(14) .
O32 W9 1.883(14) .
O32 W8 1.923(14) .
O33 W9 1.702(13) .
O34 W9 1.829(15) .
O34 W10 2.055(15) .
O35 W10 1.731(14) .
O36 W10 1.770(13) .
O37 W11 1.919(12) .
O37 W10 1.921(13) .
O38 W11 1.722(12) .
O39 W11 1.742(14) .
O4W Cu1 2.292(15) .
Cu1 N3 1.99(2) .
Cu1 N4 2.019(19) .
Cu1 N2 2.021(19) .
Cu1 N1 2.05(2) .
Cu2 N5 2.04(2) 2_975
Cu2 N5 2.04(2) .
Cu2 N6 2.07(2) 2_975
Cu2 N6 2.07(2) .
N1 C1 1.40(3) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.48(4) .
N2 H2B 0.9000 .
N2 H2C 0.9000 .
N3 C4 1.48(3) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 C5 1.48(4) .
N4 H4B 0.9000 .
N4 H4C 0.9000 .
N5 C7 1.23(3) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 C8 1.66(4) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
C1 C2 1.38(4) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 C3 1.58(4) .
C2 H2A 0.9800 .
C3 H3C 0.9600 .
C3 H3D 0.9600 .
C3 H3E 0.9600 .
C4 C5 1.42(4) .
C4 C6 1.59(4) .
C4 H4A 0.9800 .
C5 H5C 0.9700 .
C5 H5D 0.9700 .
C6 H6C 0.9600 .
C6 H6D 0.9600 .
C6 H6E 0.9600 .
C7 C8 1.493(10) .
C7 C9 1.511(10) .
C7 H7A 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O10W 0.90 2.17 3.06(4) 168.3 .
N1 H1A O35 0.90 2.56 3.16(2) 124.6 2_974
N2 H2B O29 0.90 2.22 3.11(2) 174.9 1_565
N2 H2C O9W 0.90 2.29 3.19(3) 170.0 2_775
N3 H3A O16 0.90 2.20 3.09(2) 171.8 .
N3 H3B O27 0.90 2.22 3.12(2) 173.8 1_565
N4 H4B O31 0.90 2.43 3.32(2) 168.9 2_974
N4 H4B O37 0.90 2.52 3.13(3) 125.3 2_974
N4 H4C O34 0.90 2.30 3.01(2) 136.5 2_974
N5 H5A O11 0.90 2.58 3.46(3) 166.0 .
N5 H5B O1 0.90 2.30 3.01(3) 135.2 2_975
N5 H5B O22 0.90 2.63 3.38(3) 141.3 1_655
N6 H6A O9W 0.90 2.61 3.35(3) 140.0 1_755
N6 H6B O19 0.90 2.16 3.00(3) 154.5 2_875
O10 H9B N5 1.34 2.68 3.68(2) 129.3 .
