#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/69/1516912.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_1516912
loop_
_publ_author_name
'Jiao Guo'
'Jin Yang'
'Ying-Ying Liu'
'Jian-Fang Ma'
_publ_section_title
;
 Two new polyoxometalate-templated supramolecular compounds constructed by
 a new tridentate ligand
 2,4,6-tris[1-(4-oxidroxypyridinium)-ylmethyl]-mesitylene
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              51
_journal_page_last               58
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'O40 Si W12, 2(C27 H29 N3 O3), 6(H2 O)'
_chemical_formula_sum            'C54 H70 N6 O52 Si W12'
_chemical_formula_weight         3869.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.482(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.756(5)
_cell_length_b                   23.821(8)
_cell_length_c                   12.814(5)
_cell_measurement_reflns_used    7018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.2
_cell_volume                     3907(2)
_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      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    17.711
_exptl_absorpt_correction_T_max  0.041
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.782
_refine_diff_density_min         -2.893
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+212.5332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                6002
_reflns_number_total             7106
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ICA-2013-400-51-58-2.cif
_cod_data_source_block           compound-2
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_database_code               1516912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.230(2) 0.6323(12) 0.070(2) 0.046(6) Uani 1 1 d U
C2 C 0.173(2) 0.6743(12) 0.099(2) 0.047(6) Uani 1 1 d U
C3 C 0.203(2) 0.6865(12) 0.218(2) 0.047(6) Uani 1 1 d U
C4 C 0.286(2) 0.6612(11) 0.289(2) 0.050(8) Uani 1 1 d .
C5 C 0.351(2) 0.6217(13) 0.259(2) 0.048(7) Uani 1 1 d .
C6 C 0.320(2) 0.6082(13) 0.148(3) 0.052(6) Uani 1 1 d U
C7 C 0.448(2) 0.5981(13) 0.339(3) 0.065(9) Uani 1 1 d .
H7A H 0.4839 0.6262 0.3933 0.097 Uiso 1 1 calc R
H7B H 0.4915 0.5858 0.3000 0.097 Uiso 1 1 calc R
H7C H 0.4318 0.5667 0.3773 0.097 Uiso 1 1 calc R
C8 C 0.199(3) 0.6209(17) -0.056(2) 0.085(12) Uani 1 1 d .
H8A H 0.1974 0.5812 -0.0691 0.128 Uiso 1 1 calc R
H8B H 0.2495 0.6380 -0.0820 0.128 Uiso 1 1 calc R
H8C H 0.1313 0.6366 -0.0964 0.128 Uiso 1 1 calc R
C9 C 0.145(3) 0.7293(15) 0.258(3) 0.079(11) Uani 1 1 d .
H9A H 0.0878 0.7437 0.1959 0.118 Uiso 1 1 calc R
H9B H 0.1917 0.7595 0.2945 0.118 Uiso 1 1 calc R
H9C H 0.1196 0.7120 0.3109 0.118 Uiso 1 1 calc R
C10 C 0.321(2) 0.6707(12) 0.416(2) 0.053(8) Uani 1 1 d .
H10A H 0.2604 0.6736 0.4368 0.064 Uiso 1 1 calc R
H10B H 0.3613 0.6382 0.4547 0.064 Uiso 1 1 calc R
C11 C 0.378(3) 0.5678(15) 0.103(3) 0.066(8) Uani 1 1 d U
H11A H 0.3375 0.5622 0.0238 0.079 Uiso 1 1 calc R
H11B H 0.4438 0.5846 0.1093 0.079 Uiso 1 1 calc R
C12 C 0.083(3) 0.7076(16) 0.021(3) 0.075(10) Uani 1 1 d .
H12A H 0.0879 0.7461 0.0476 0.090 Uiso 1 1 calc R
H12B H 0.0869 0.7081 -0.0530 0.090 Uiso 1 1 calc R
C13 C 0.432(2) 0.7491(14) 0.396(2) 0.059(8) Uani 1 1 d U
H13 H 0.4144 0.7393 0.3205 0.071 Uiso 1 1 calc R
C14 C 0.504(3) 0.7907(16) 0.437(3) 0.072(9) Uani 1 1 d U
H14 H 0.5383 0.8062 0.3934 0.086 Uiso 1 1 calc R
C15 C 0.525(2) 0.8093(13) 0.545(2) 0.050(7) Uani 1 1 d .
C16 C 0.469(2) 0.7825(13) 0.605(2) 0.051(7) Uani 1 1 d .
H16 H 0.4765 0.7954 0.6758 0.061 Uiso 1 1 calc R
C17 C 0.4063(19) 0.7388(12) 0.5603(18) 0.043(6) Uani 1 1 d .
H17 H 0.3757 0.7201 0.6042 0.051 Uiso 1 1 calc R
C18 C -0.038(2) 0.6267(13) -0.012(2) 0.046(7) Uani 1 1 d .
H18 H 0.0121 0.6040 -0.0235 0.055 Uiso 1 1 calc R
C19 C -0.133(2) 0.6061(11) -0.023(2) 0.052(7) Uani 1 1 d .
H19 H -0.1474 0.5690 -0.0461 0.062 Uiso 1 1 calc R
C20 C -0.209(2) 0.6357(13) -0.002(2) 0.047(7) Uani 1 1 d .
C21 C -0.189(2) 0.6921(12) 0.025(3) 0.058(8) Uani 1 1 d .
H21 H -0.2387 0.7144 0.0376 0.070 Uiso 1 1 calc R
C22 C -0.093(2) 0.7151(13) 0.033(3) 0.057(8) Uani 1 1 d .
H22 H -0.0801 0.7529 0.0501 0.069 Uiso 1 1 calc R
C23 C 0.481(2) 0.4835(15) 0.171(3) 0.062(8) Uani 1 1 d U
H23 H 0.5283 0.4990 0.1421 0.074 Uiso 1 1 calc R
C24 C 0.505(2) 0.4324(18) 0.221(3) 0.078(11) Uani 1 1 d .
H24 H 0.5668 0.4136 0.2288 0.093 Uiso 1 1 calc R
C25 C 0.432(3) 0.411(2) 0.259(3) 0.079(11) Uani 1 1 d .
C26 C 0.344(3) 0.4387(17) 0.248(3) 0.075(11) Uani 1 1 d .
H26 H 0.2953 0.4230 0.2743 0.089 Uiso 1 1 calc R
C27 C 0.3262(18) 0.4890(13) 0.199(2) 0.046(7) Uani 1 1 d .
H27 H 0.2653 0.5084 0.1907 0.055 Uiso 1 1 calc R
N1 N 0.3858(17) 0.7212(9) 0.4554(16) 0.043(5) Uani 1 1 d .
N2 N -0.0185(18) 0.6824(10) 0.015(2) 0.056(6) Uani 1 1 d .
N3 N 0.3984(17) 0.5122(12) 0.159(2) 0.065(8) Uani 1 1 d .
O1 O 0.0674(18) 0.4780(11) 0.431(2) 0.018(6) Uani 0.50 1 d PU
O2 O -0.0404(19) 0.5336(11) 0.376(2) 0.019(6) Uani 0.50 1 d P
O1W O 0.6730(19) 0.8229(15) 0.825(2) 0.111(11) Uani 1 1 d .
O3 O -0.0906(13) 0.3574(9) 0.5243(14) 0.053(5) Uani 1 1 d U
O2W O 0.728(2) 0.7215(18) 0.737(3) 0.144(15) Uani 1 1 d .
O4 O -0.2181(18) 0.4396(9) 0.2656(17) 0.068(5) Uani 1 1 d U
O3W O 0.642(6) 0.669(4) 0.580(6) 0.31(2) Uani 1 1 d U
O5 O -0.2507(17) 0.4300(9) 0.4529(16) 0.066(6) Uani 1 1 d U
O6 O -0.0658(14) 0.3689(10) 0.3313(16) 0.061(5) Uani 1 1 d U
O7 O 0.0976(12) 0.3546(11) 0.5209(14) 0.070(8) Uani 1 1 d .
O8 O -0.1701(17) 0.5930(10) 0.277(2) 0.078(5) Uani 1 1 d U
O9 O 0.0651(14) 0.3048(8) 0.6947(16) 0.050(5) Uani 1 1 d .
O10 O 0.0669(13) 0.5252(7) 0.1276(13) 0.042(4) Uani 1 1 d .
O11 O -0.0993(15) 0.5076(10) 0.192(2) 0.073(5) Uani 1 1 d U
O12 O 0.0500(15) 0.4395(9) 0.2616(16) 0.063(5) Uani 1 1 d U
O13 O 0.1817(14) 0.5226(8) 0.3559(15) 0.054(5) Uani 1 1 d U
O14 O 0.2097(15) 0.4230(9) 0.4494(16) 0.060(5) Uani 1 1 d U
O15 O 0.5924(13) 0.8482(8) 0.5931(15) 0.053(5) Uani 1 1 d .
H15 H 0.6196 0.8594 0.5497 0.080 Uiso 1 1 calc R
O16 O 0.457(2) 0.3595(17) 0.304(2) 0.124(13) Uani 1 1 d .
H16A H 0.4096 0.3479 0.3234 0.186 Uiso 1 1 calc R
O17 O -0.2974(14) 0.6127(9) -0.0100(16) 0.058(5) Uani 1 1 d .
O18 O -0.0244(16) 0.4087(11) 0.718(2) 0.077(6) Uani 1 1 d U
O19 O 0.3783(13) 0.4926(9) 0.5025(16) 0.056(5) Uani 1 1 d U
O20 O -0.2816(19) 0.5266(11) 0.3512(18) 0.078(7) Uani 1 1 d U
O21 O -0.3154(11) 0.5231(8) 0.1240(13) 0.044(5) Uani 1 1 d .
O22 O 0.1158(15) 0.3306(9) 0.3188(16) 0.059(5) Uani 1 1 d U
O23 O -0.011(2) 0.4341(12) 0.476(2) 0.026(6) Uani 0.50 1 d PU
O24 O -0.2542(13) 0.3350(8) 0.3319(17) 0.056(5) Uani 1 1 d .
O26 O -0.123(2) 0.4788(12) 0.432(2) 0.025(6) Uani 0.50 1 d PU
Si1 Si 0.0000 0.5000 0.5000 0.0171(15) Uani 1 2 d SU
W1 W 0.07933(7) 0.38594(4) 0.37607(7) 0.0266(2) Uani 1 1 d .
W2 W -0.21141(7) 0.51837(5) 0.24487(8) 0.0389(3) Uani 1 1 d U
W3 W 0.04479(7) 0.36842(4) 0.63565(8) 0.0322(2) Uani 1 1 d .
W4 W 0.04533(7) 0.51904(5) 0.24775(8) 0.0345(3) Uani 1 1 d U
W5 W -0.17380(7) 0.38828(4) 0.38547(7) 0.0293(2) Uani 1 1 d U
W6 W 0.25720(6) 0.49473(4) 0.50197(8) 0.0303(2) Uani 1 1 d .
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 122(2) . .
C2 C1 C8 116(3) . .
C6 C1 C8 121(3) . .
C1 C2 C3 117(3) . .
C1 C2 C12 127(3) . .
C3 C2 C12 116(3) . .
C4 C3 C2 119(3) . .
C4 C3 C9 120(3) . .
C2 C3 C9 121(3) . .
C3 C4 C5 125(2) . .
C3 C4 C10 122(3) . .
C5 C4 C10 113(3) . .
C6 C5 C4 116(3) . .
C6 C5 C7 120(3) . .
C4 C5 C7 124(3) . .
C5 C6 C1 120(3) . .
C5 C6 C11 123(3) . .
C1 C6 C11 116(3) . .
N1 C10 C4 113.7(19) . .
N3 C11 C6 115(3) . .
N2 C12 C2 110(2) . .
N1 C13 C14 124(3) . .
C13 C14 C15 119(3) . .
O15 C15 C14 124(3) . .
O15 C15 C16 120(2) . .
C14 C15 C16 116(3) . .
C17 C16 C15 121(3) . .
N1 C17 C16 123(2) . .
C19 C18 N2 118(3) . .
C18 C19 C20 125(3) . .
O17 C20 C19 122(3) . .
O17 C20 C21 122(2) . .
C19 C20 C21 116(3) . .
C20 C21 C22 120(3) . .
N2 C22 C21 121(3) . .
N3 C23 C24 125(3) . .
C23 C24 C25 115(3) . .
O16 C25 C26 125(4) . .
O16 C25 C24 113(3) . .
C26 C25 C24 122(4) . .
C27 C26 C25 120(4) . .
C26 C27 N3 120(3) . .
C17 N1 C13 117(2) . .
C17 N1 C10 119(2) . .
C13 N1 C10 124(2) . .
C22 N2 C18 120(2) . .
C22 N2 C12 120(3) . .
C18 N2 C12 119(3) . .
C23 N3 C27 118(3) . .
C23 N3 C11 122(3) . .
C27 N3 C11 120(2) . .
Si1 O1 O23 56.9(12) . .
Si1 O1 W1 126.8(14) . .
O23 O1 W1 69.9(13) . .
Si1 O1 W4 120.6(13) . .
O23 O1 W4 132.9(15) . .
W1 O1 W4 94.9(9) . .
Si1 O1 W6 119.7(13) . .
O23 O1 W6 132.3(16) . .
W1 O1 W6 94.7(9) . .
W4 O1 W6 91.9(8) . .
Si1 O2 W3 121.6(13) . 3_566
Si1 O2 W2 119.7(12) . .
W3 O2 W2 96.5(9) 3_566 .
Si1 O2 W4 120.6(13) . .
W3 O2 W4 96.4(9) 3_566 .
W2 O2 W4 96.1(9) . .
W5 O3 W3 138.1(11) . .
W5 O4 W2 137.5(12) . .
W5 O5 W6 137.6(13) . 3_566
W1 O6 W5 134.9(12) . .
W3 O7 W1 136.7(13) . .
W2 O8 W3 136.3(14) . 3_566
W4 O11 W2 136.4(12) . .
W1 O12 W4 137.9(12) . .
W4 O13 W6 138.5(10) . .
W6 O14 W1 138.0(12) . .
W4 O18 W3 139.4(15) 3_566 .
W6 O20 W2 136.9(14) 3_566 .
Si1 O23 O1 56.5(13) . .
Si1 O23 O26 58.9(13) . .
O1 O23 O26 95.9(19) . .
Si1 O23 W5 123.5(15) . .
O1 O23 W5 134.1(16) . .
O26 O23 W5 64.6(13) . .
Si1 O23 W1 123.0(15) . .
O1 O23 W1 66.5(12) . .
O26 O23 W1 132.5(16) . .
W5 O23 W1 95.7(10) . .
Si1 O23 W3 119.2(14) . .
O1 O23 W3 127.9(16) . .
O26 O23 W3 127.9(16) . .
W5 O23 W3 93.8(10) . .
W1 O23 W3 94.3(10) . .
Si1 O26 O23 54.9(12) . .
Si1 O26 W5 125.4(15) . .
O23 O26 W5 70.5(14) . .
Si1 O26 W6 120.2(14) . 3_566
O23 O26 W6 137.4(17) . 3_566
W5 O26 W6 98.0(10) . 3_566
Si1 O26 W2 116.1(14) . .
O23 O26 W2 127.1(16) . .
W5 O26 W2 96.4(10) . .
W6 O26 W2 94.2(9) 3_566 .
O1 Si1 O1 180.000(6) 3_566 .
O1 Si1 O23 66.6(13) 3_566 3_566
O1 Si1 O23 113.4(14) . 3_566
O1 Si1 O23 113.4(14) 3_566 .
O1 Si1 O23 66.6(13) . .
O23 Si1 O23 180.000(4) 3_566 .
O1 Si1 O26 107.2(13) 3_566 3_566
O1 Si1 O26 72.8(13) . 3_566
O23 Si1 O26 66.1(14) 3_566 3_566
O23 Si1 O26 113.9(14) . 3_566
O1 Si1 O26 72.8(13) 3_566 .
O1 Si1 O26 107.2(13) . .
O23 Si1 O26 113.9(14) 3_566 .
O23 Si1 O26 66.1(14) . .
O26 Si1 O26 180.0(19) 3_566 .
O1 Si1 O2 71.7(13) 3_566 3_566
O1 Si1 O2 108.3(13) . 3_566
O23 Si1 O2 108.2(13) 3_566 3_566
O23 Si1 O2 71.8(13) . 3_566
O26 Si1 O2 74.4(13) 3_566 3_566
O26 Si1 O2 105.6(13) . 3_566
O1 Si1 O2 108.3(13) 3_566 .
O1 Si1 O2 71.7(13) . .
O23 Si1 O2 71.8(13) 3_566 .
O23 Si1 O2 108.2(13) . .
O26 Si1 O2 105.6(13) 3_566 .
O26 Si1 O2 74.4(13) . .
O2 Si1 O2 180.000(4) 3_566 .
O22 W1 O12 101.9(10) . .
O22 W1 O6 98.6(10) . .
O12 W1 O6 90.5(8) . .
O22 W1 O14 101.6(10) . .
O12 W1 O14 88.0(8) . .
O6 W1 O14 159.6(10) . .
O22 W1 O7 99.3(11) . .
O12 W1 O7 158.7(10) . .
O6 W1 O7 87.7(7) . .
O14 W1 O7 86.4(8) . .
O22 W1 O1 160.2(10) . .
O12 W1 O1 64.9(9) . .
O6 W1 O1 96.3(9) . .
O14 W1 O1 64.7(9) . .
O7 W1 O1 94.2(10) . .
O22 W1 O23 156.2(10) . .
O12 W1 O23 95.1(10) . .
O6 W1 O23 64.5(9) . .
O14 W1 O23 95.4(10) . .
O7 W1 O23 65.0(10) . .
O1 W1 O23 43.6(9) . .
O21 W2 O8 103.1(10) . .
O21 W2 O4 97.3(9) . .
O8 W2 O4 159.3(10) . .
O21 W2 O11 101.8(9) . .
O8 W2 O11 89.3(10) . .
O4 W2 O11 90.2(10) . .
O21 W2 O20 99.5(9) . .
O8 W2 O20 86.5(10) . .
O4 W2 O20 86.5(10) . .
O11 W2 O20 158.7(10) . .
O21 W2 O2 158.6(9) . .
O8 W2 O2 63.5(10) . .
O4 W2 O2 98.0(9) . .
O11 W2 O2 63.3(9) . .
O20 W2 O2 96.2(9) . .
O21 W2 O26 151.4(9) . .
O8 W2 O26 98.5(10) . .
O4 W2 O26 61.0(9) . .
O11 W2 O26 96.9(10) . .
O20 W2 O26 63.2(9) . .
O2 W2 O26 49.9(9) . .
O9 W3 O7 98.4(10) . .
O9 W3 O3 99.7(9) . .
O7 W3 O3 86.7(7) . .
O9 W3 O8 101.9(10) . 3_566
O7 W3 O8 91.0(9) . 3_566
O3 W3 O8 158.4(10) . 3_566
O9 W3 O18 103.9(10) . .
O7 W3 O18 157.4(11) . .
O3 W3 O18 86.2(9) . .
O8 W3 O18 87.8(9) 3_566 .
O9 W3 O2 158.4(9) . 3_566
O7 W3 O2 97.7(10) . 3_566
O3 W3 O2 95.5(9) . 3_566
O8 W3 O2 63.5(10) 3_566 3_566
O18 W3 O2 61.7(10) . 3_566
O9 W3 O23 154.4(10) . .
O7 W3 O23 63.8(9) . .
O3 W3 O23 62.9(9) . .
O8 W3 O23 96.9(10) 3_566 .
O18 W3 O23 94.0(10) . .
O2 W3 O23 47.2(9) 3_566 .
O10 W4 O18 103.7(10) . 3_566
O10 W4 O11 100.4(9) . .
O18 W4 O11 89.5(10) 3_566 .
O10 W4 O13 102.0(8) . .
O18 W4 O13 89.0(9) 3_566 .
O11 W4 O13 157.2(9) . .
O10 W4 O12 99.3(9) . .
O18 W4 O12 156.9(10) 3_566 .
O11 W4 O12 83.4(10) . .
O13 W4 O12 89.1(8) . .
O10 W4 O2 157.2(9) . .
O18 W4 O2 62.1(10) 3_566 .
O11 W4 O2 63.8(9) . .
O13 W4 O2 95.6(9) . .
O12 W4 O2 95.2(9) . .
O10 W4 O1 155.5(8) . .
O18 W4 O1 96.9(10) 3_566 .
O11 W4 O1 92.9(9) . .
O13 W4 O1 64.7(8) . .
O12 W4 O1 61.7(9) . .
O2 W4 O1 46.9(9) . .
O24 W5 O5 101.1(9) . .
O24 W5 O3 100.0(10) . .
O5 W5 O3 91.3(8) . .
O24 W5 O4 101.1(11) . .
O5 W5 O4 87.9(9) . .
O3 W5 O4 158.6(10) . .
O24 W5 O6 98.8(9) . .
O5 W5 O6 159.9(10) . .
O3 W5 O6 88.0(8) . .
O4 W5 O6 85.6(9) . .
O24 W5 O26 158.1(10) . .
O5 W5 O26 63.2(10) . .
O3 W5 O26 95.8(9) . .
O4 W5 O26 64.9(10) . .
O6 W5 O26 96.8(9) . .
O24 W5 O23 156.9(10) . .
O5 W5 O23 96.9(10) . .
O3 W5 O23 65.1(9) . .
O4 W5 O23 93.8(10) . .
O6 W5 O23 64.6(9) . .
O26 W5 O23 45.0(10) . .
O19 W6 O20 100.3(10) . 3_566
O19 W6 O14 101.0(10) . .
O20 W6 O14 91.4(10) 3_566 .
O19 W6 O13 101.6(9) . .
O20 W6 O13 157.8(10) 3_566 .
O14 W6 O13 88.3(8) . .
O19 W6 O5 100.8(10) . 3_566
O20 W6 O5 87.7(10) 3_566 3_566
O14 W6 O5 158.0(9) . 3_566
O13 W6 O5 84.3(9) . 3_566
O19 W6 O26 155.9(10) . 3_566
O20 W6 O26 65.7(10) 3_566 3_566
O14 W6 O26 99.0(10) . 3_566
O13 W6 O26 92.4(9) . 3_566
O5 W6 O26 60.8(10) 3_566 3_566
O19 W6 O1 157.0(9) . .
O20 W6 O1 96.0(10) 3_566 .
O14 W6 O1 62.2(9) . .
O13 W6 O1 64.4(8) . .
O5 W6 O1 96.0(9) 3_566 .
O26 W6 O1 47.1(9) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.40(4) .
C1 C6 1.40(4) .
C1 C8 1.54(4) .
C2 C3 1.44(4) .
C2 C12 1.50(4) .
C3 C4 1.31(4) .
C3 C9 1.50(4) .
C4 C5 1.45(4) .
C4 C10 1.54(3) .
C5 C6 1.36(4) .
C5 C7 1.47(4) .
C6 C11 1.49(4) .
C10 N1 1.47(3) .
C11 N3 1.49(4) .
C12 N2 1.50(4) .
C13 N1 1.34(3) .
C13 C14 1.36(4) .
C14 C15 1.38(4) .
C15 O15 1.30(3) .
C15 C16 1.42(4) .
C16 C17 1.34(4) .
C17 N1 1.34(3) .
C18 C19 1.35(4) .
C18 N2 1.37(3) .
C19 C20 1.37(4) .
C20 O17 1.30(3) .
C20 C21 1.39(4) .
C21 C22 1.39(4) .
C22 N2 1.37(4) .
C23 N3 1.29(4) .
C23 C24 1.36(5) .
C24 C25 1.37(5) .
C25 O16 1.34(5) .
C25 C26 1.35(4) .
C26 C27 1.33(5) .
C27 N3 1.38(4) .
O1 Si1 1.59(2) .
O1 O23 1.75(4) .
O1 W1 2.33(3) .
O1 W4 2.45(2) .
O1 W6 2.46(2) .
O2 Si1 1.69(2) .
O2 W3 2.34(3) 3_566
O2 W2 2.36(2) .
O2 W4 2.37(2) .
O3 W5 1.877(17) .
O3 W3 1.905(17) .
O4 W5 1.88(2) .
O4 W2 1.90(2) .
O5 W5 1.877(19) .
O5 W6 1.90(2) 3_566
O6 W1 1.908(18) .
O6 W5 1.91(2) .
O7 W3 1.892(18) .
O7 W1 1.929(17) .
O8 W2 1.87(2) .
O8 W3 1.91(2) 3_566
O9 W3 1.672(17) .
O10 W4 1.677(15) .
O11 W4 1.87(2) .
O11 W2 1.918(19) .
O12 W1 1.87(2) .
O12 W4 1.90(2) .
O13 W4 1.882(17) .
O13 W6 1.897(17) .
O14 W6 1.87(2) .
O14 W1 1.909(18) .
O18 W4 1.83(2) 3_566
O18 W3 1.92(2) .
O19 W6 1.664(17) .
O20 W6 1.86(2) 3_566
O20 W2 1.95(2) .
O21 W2 1.684(14) .
O22 W1 1.673(17) .
O23 Si1 1.60(3) .
O23 O26 1.78(4) .
O23 W5 2.38(3) .
O23 W1 2.38(3) .
O23 W3 2.46(3) .
O24 W5 1.659(17) .
O26 Si1 1.67(3) .
O26 W5 2.28(3) .
O26 W6 2.38(3) 3_566
O26 W2 2.45(3) .
Si1 O1 1.59(2) 3_566
Si1 O23 1.60(3) 3_566
Si1 O26 1.67(3) 3_566
Si1 O2 1.69(2) 3_566
W3 O8 1.91(2) 3_566
W3 O2 2.34(3) 3_566
W4 O18 1.83(2) 3_566
W6 O20 1.86(2) 3_566
W6 O5 1.90(2) 3_566
W6 O26 2.38(3) 3_566
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
C7 H7B N3 0.96 2.51 2.97(4) 109.8 .
C27 H27 O10 0.93 2.58 3.45(3) 156.8 .
O15 H15 O17 0.82 1.72 2.53(3) 165.2 4_676
O16 H16A O3W 0.82 1.69 2.45(8) 153.2 3_666
C17 H17 O24 0.93 2.49 3.39(3) 163.6 3_566
C22 H22 O7 0.93 2.57 3.39(4) 147.7 2
C23 H23 O21 0.93 2.32 3.21(4) 160.8 1_655
