#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:19:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178845 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109973.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_4109973
loop_
_publ_author_name
'R. John Errington'
'Sagar S. Petkar'
'Paul S. Middleton'
'William McFarlane'
'William Clegg'
'Robert A. Coxall'
'Ross W. Harrington'
_publ_section_title
;
 Synthesis and Reactivity of the Methoxozirconium Pentatungstate
 (nBu4N)6[{(μ-MeO)ZrW5O18}2]: Insights into Proton-Transfer Reactions,
 Solution Dynamics, and Assembly of {ZrW5O18}2- Building Blocks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12181
_journal_page_last               12196
_journal_paper_doi               10.1021/ja0725495
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C98 H222 N6 O38 W10 Zr2'
_chemical_formula_weight         4113.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.155(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.367(5)
_cell_length_b                   15.987(3)
_cell_length_c                   35.379(8)
_cell_measurement_reflns_used    16002
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.23
_cell_volume                     13779(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11662
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.522
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       block
_exptl_crystal_F_000             7904
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.979
_refine_diff_density_min         -3.053
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.518
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2882
_reflns_number_gt                8526
_reflns_number_total             11662
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0725495si20070418_010810_1.cif
_cod_data_source_block           rje306_anion1
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4109973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Zr1 Zr 0.49089(8) 0.48607(13) 0.44955(5) 0.0223(4) Uani 1 1 d .
W2 W 0.55814(3) 0.39281(5) 0.37885(2) 0.0303(2) Uani 1 1 d .
W3 W 0.42866(3) 0.34481(5) 0.39284(2) 0.0310(2) Uani 1 1 d .
W4 W 0.39544(3) 0.54577(5) 0.38521(2) 0.0287(2) Uani 1 1 d .
W5 W 0.52516(3) 0.59319(5) 0.37119(2) 0.0295(2) Uani 1 1 d .
W6 W 0.46154(3) 0.45238(5) 0.31629(2) 0.0314(2) Uani 1 1 d .
O1 O 0.4516(7) 0.4833(11) 0.5044(4) 0.044(4) Uani 1 1 d .
C1 C 0.3989(9) 0.4687(15) 0.5085(6) 0.038(5) Uani 1 1 d U
O2 O 0.6195(6) 0.3391(10) 0.3736(5) 0.048(4) Uani 1 1 d .
O3 O 0.3904(6) 0.2544(10) 0.3960(5) 0.048(4) Uani 1 1 d .
O4 O 0.3345(5) 0.5981(9) 0.3839(5) 0.038(4) Uani 1 1 d .
O5 O 0.5613(5) 0.6801(9) 0.3600(4) 0.037(3) Uani 1 1 d .
O6 O 0.4505(6) 0.4385(11) 0.2684(4) 0.042(4) Uani 1 1 d .
O7 O 0.4804(6) 0.4709(8) 0.3828(3) 0.033(3) Uani 1 1 d .
O12 O 0.5558(5) 0.4162(9) 0.4304(4) 0.033(3) Uani 1 1 d .
O13 O 0.4480(5) 0.3717(9) 0.4428(4) 0.031(3) Uani 1 1 d .
O14 O 0.4197(6) 0.5544(8) 0.4344(4) 0.032(3) Uani 1 1 d .
O15 O 0.5298(5) 0.5893(8) 0.4225(3) 0.028(3) Uani 1 1 d .
O23 O 0.5033(5) 0.3048(9) 0.3857(5) 0.038(4) Uani 1 1 d .
O25 O 0.5794(6) 0.5058(11) 0.3673(4) 0.042(4) Uani 1 1 d .
O26 O 0.5277(5) 0.3906(8) 0.3259(4) 0.030(3) Uani 1 1 d .
O34 O 0.3709(5) 0.4269(9) 0.3899(4) 0.027(3) Uani 1 1 d .
O36 O 0.4243(5) 0.3566(10) 0.3367(4) 0.036(3) Uani 1 1 d .
O45 O 0.4489(5) 0.6292(9) 0.3725(4) 0.035(3) Uani 1 1 d .
O46 O 0.3995(6) 0.5167(8) 0.3304(4) 0.034(3) Uani 1 1 d .
O56 O 0.5026(6) 0.5537(10) 0.3201(4) 0.042(4) Uani 1 1 d .
N1 N 0.4395(5) 0.7064(8) 0.2427(3) 0.041(2) Uani 1 1 d DU
C11 C 0.4556(8) 0.7952(10) 0.2569(5) 0.043(3) Uani 1 1 d DU
H11A H 0.4778 0.8230 0.2374 0.052 Uiso 1 1 calc R
H11B H 0.4218 0.8285 0.2600 0.052 Uiso 1 1 calc R
C12 C 0.4871(10) 0.7957(12) 0.2930(6) 0.055(5) Uani 1 1 d DU
H12A H 0.5238 0.7713 0.2890 0.066 Uiso 1 1 calc R
H12B H 0.4680 0.7601 0.3116 0.066 Uiso 1 1 calc R
C13 C 0.4938(7) 0.8841(12) 0.3094(5) 0.039(4) Uani 1 1 d DU
H13A H 0.5060 0.9212 0.2888 0.047 Uiso 1 1 calc R
H13B H 0.4572 0.9038 0.3170 0.047 Uiso 1 1 calc R
C14 C 0.5313(10) 0.8951(17) 0.3413(7) 0.061(6) Uani 1 1 d DU
H14A H 0.5315 0.9539 0.3491 0.092 Uiso 1 1 calc R
H14B H 0.5684 0.8786 0.3341 0.092 Uiso 1 1 calc R
H14C H 0.5195 0.8602 0.3624 0.092 Uiso 1 1 calc R
C21 C 0.3988(7) 0.6650(10) 0.2703(6) 0.042(3) Uani 1 1 d DU
H21A H 0.3829 0.6145 0.2582 0.050 Uiso 1 1 calc R
H21B H 0.4193 0.6469 0.2934 0.050 Uiso 1 1 calc R
C22 C 0.3538(7) 0.7213(12) 0.2813(6) 0.046(4) Uani 1 1 d DU
H22A H 0.3407 0.7529 0.2588 0.055 Uiso 1 1 calc R
H22B H 0.3679 0.7621 0.3002 0.055 Uiso 1 1 calc R
C23 C 0.3058(7) 0.6733(12) 0.2979(6) 0.041(4) Uani 1 1 d DU
H23A H 0.2926 0.6322 0.2789 0.049 Uiso 1 1 calc R
H23B H 0.3197 0.6415 0.3201 0.049 Uiso 1 1 calc R
C24 C 0.2591(8) 0.7230(15) 0.3096(8) 0.053(5) Uani 1 1 d DU
H24A H 0.2310 0.6861 0.3199 0.079 Uiso 1 1 calc R
H24B H 0.2438 0.7533 0.2877 0.079 Uiso 1 1 calc R
H24C H 0.2711 0.7631 0.3290 0.079 Uiso 1 1 calc R
C31 C 0.4918(6) 0.6507(11) 0.2427(5) 0.038(3) Uani 1 1 d DU
H31A H 0.5090 0.6512 0.2683 0.046 Uiso 1 1 calc R
H31B H 0.4810 0.5923 0.2368 0.046 Uiso 1 1 calc R
C32 C 0.5324(7) 0.6788(13) 0.2150(6) 0.046(4) Uani 1 1 d DU
H32A H 0.5430 0.7374 0.2204 0.055 Uiso 1 1 calc R
H32B H 0.5161 0.6764 0.1892 0.055 Uiso 1 1 calc R
C33 C 0.5832(8) 0.6228(16) 0.2173(8) 0.061(5) Uani 1 1 d DU
H33A H 0.5969 0.6228 0.2438 0.073 Uiso 1 1 calc R
H33B H 0.5715 0.5650 0.2112 0.073 Uiso 1 1 calc R
C34 C 0.6286(8) 0.6438(17) 0.1933(7) 0.054(5) Uani 1 1 d DU
H34A H 0.6579 0.6022 0.1967 0.080 Uiso 1 1 calc R
H34B H 0.6427 0.6993 0.2001 0.080 Uiso 1 1 calc R
H34C H 0.6160 0.6441 0.1668 0.080 Uiso 1 1 calc R
C41 C 0.4139(9) 0.7110(11) 0.2027(5) 0.045(4) Uani 1 1 d DU
H41A H 0.3825 0.7504 0.2031 0.054 Uiso 1 1 calc R
H41B H 0.4414 0.7344 0.1855 0.054 Uiso 1 1 calc R
C42 C 0.3942(10) 0.6301(12) 0.1870(5) 0.050(4) Uani 1 1 d DU
H42A H 0.3713 0.6014 0.2058 0.059 Uiso 1 1 calc R
H42B H 0.4261 0.5937 0.1817 0.059 Uiso 1 1 calc R
C43 C 0.3609(11) 0.6433(15) 0.1508(7) 0.066(6) Uani 1 1 d DU
H43A H 0.3263 0.6714 0.1576 0.079 Uiso 1 1 calc R
H43B H 0.3815 0.6828 0.1348 0.079 Uiso 1 1 calc R
C44 C 0.3469(13) 0.5721(18) 0.1280(8) 0.073(6) Uani 1 1 d DU
H44A H 0.3278 0.5906 0.1048 0.109 Uiso 1 1 calc R
H44B H 0.3229 0.5348 0.1421 0.109 Uiso 1 1 calc R
H44C H 0.3804 0.5420 0.1214 0.109 Uiso 1 1 calc R
N2 N 0.5521(5) 0.2030(8) 0.5097(4) 0.050(3) Uani 1 1 d DU
C51 C 0.5816(10) 0.1696(13) 0.5457(5) 0.061(4) Uani 1 1 d DU
H51A H 0.5555 0.1332 0.5591 0.074 Uiso 1 1 calc R
H51B H 0.6122 0.1335 0.5375 0.074 Uiso 1 1 calc R
C52 C 0.6041(10) 0.2298(13) 0.5732(5) 0.056(4) Uani 1 1 d DU
H52A H 0.5763 0.2733 0.5782 0.067 Uiso 1 1 calc R
H52B H 0.6367 0.2575 0.5626 0.067 Uiso 1 1 calc R
C53 C 0.6205(10) 0.1859(16) 0.6106(6) 0.062(5) Uani 1 1 d DU
H53A H 0.6327 0.2294 0.6288 0.074 Uiso 1 1 calc R
H53B H 0.5872 0.1596 0.6209 0.074 Uiso 1 1 calc R
C54 C 0.6630(12) 0.1227(19) 0.6089(9) 0.077(7) Uani 1 1 d DU
H54A H 0.6708 0.1012 0.6344 0.115 Uiso 1 1 calc R
H54B H 0.6964 0.1474 0.5987 0.115 Uiso 1 1 calc R
H54C H 0.6506 0.0768 0.5925 0.115 Uiso 1 1 calc R
C61 C 0.4980(7) 0.2460(13) 0.5202(7) 0.060(4) Uani 1 1 d DU
H61A H 0.5068 0.2992 0.5333 0.072 Uiso 1 1 calc R
H61B H 0.4775 0.2602 0.4965 0.072 Uiso 1 1 calc R
C62 C 0.4615(9) 0.1962(18) 0.5445(9) 0.079(6) Uani 1 1 d DU
H62A H 0.4771 0.1932 0.5706 0.094 Uiso 1 1 calc R
H62B H 0.4577 0.1386 0.5345 0.094 Uiso 1 1 calc R
C63 C 0.4056(9) 0.2397(16) 0.5446(8) 0.069(6) Uani 1 1 d DU
H63A H 0.4105 0.2955 0.5563 0.082 Uiso 1 1 calc R
H63B H 0.3937 0.2488 0.5180 0.082 Uiso 1 1 calc R
C64 C 0.3621(12) 0.198(2) 0.5636(12) 0.102(8) Uani 1 1 d DU
H64A H 0.3283 0.2307 0.5609 0.152 Uiso 1 1 calc R
H64B H 0.3719 0.1918 0.5904 0.152 Uiso 1 1 calc R
H64C H 0.3564 0.1424 0.5524 0.152 Uiso 1 1 calc R
C71 C 0.5402(10) 0.1262(12) 0.4842(6) 0.059(4) Uani 1 1 d DU
H71A H 0.5756 0.0998 0.4779 0.071 Uiso 1 1 calc R
H71B H 0.5190 0.0850 0.4989 0.071 Uiso 1 1 calc R
C72 C 0.5098(12) 0.1437(14) 0.4486(6) 0.064(5) Uani 1 1 d DU
H72A H 0.5337 0.1751 0.4313 0.077 Uiso 1 1 calc R
H72B H 0.4775 0.1792 0.4540 0.077 Uiso 1 1 calc R
C73 C 0.4904(12) 0.0624(15) 0.4293(7) 0.070(6) Uani 1 1 d DU
H73A H 0.5216 0.0228 0.4293 0.084 Uiso 1 1 calc R
H73B H 0.4614 0.0373 0.4449 0.084 Uiso 1 1 calc R
C74 C 0.4692(15) 0.069(2) 0.3910(7) 0.084(7) Uani 1 1 d DU
H74A H 0.4568 0.0142 0.3821 0.126 Uiso 1 1 calc R
H74B H 0.4981 0.0899 0.3746 0.126 Uiso 1 1 calc R
H74C H 0.4382 0.1083 0.3903 0.126 Uiso 1 1 calc R
C81 C 0.5903(8) 0.2658(12) 0.4900(7) 0.060(4) Uani 1 1 d DU
H81A H 0.5691 0.2943 0.4696 0.073 Uiso 1 1 calc R
H81B H 0.6018 0.3089 0.5086 0.073 Uiso 1 1 calc R
C82 C 0.6399(8) 0.2287(15) 0.4735(8) 0.066(5) Uani 1 1 d DU
H82A H 0.6293 0.1935 0.4516 0.079 Uiso 1 1 calc R
H82B H 0.6585 0.1925 0.4926 0.079 Uiso 1 1 calc R
C83 C 0.6795(10) 0.2970(17) 0.4609(10) 0.079(7) Uani 1 1 d DU
H83A H 0.6594 0.3344 0.4432 0.095 Uiso 1 1 calc R
H83B H 0.6901 0.3308 0.4834 0.095 Uiso 1 1 calc R
C84 C 0.7291(10) 0.270(2) 0.4431(9) 0.074(7) Uani 1 1 d DU
H84A H 0.7519 0.3190 0.4375 0.111 Uiso 1 1 calc R
H84B H 0.7197 0.2409 0.4195 0.111 Uiso 1 1 calc R
H84C H 0.7494 0.2323 0.4600 0.111 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'
Zr Zr -5.8700 0.5330 '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
O1 Zr1 O1 68.1(7) . 5_666
O1 Zr1 O7 147.1(5) . .
O1 Zr1 O7 144.8(5) 5_666 .
O1 Zr1 O12 129.4(6) . .
O1 Zr1 O12 83.2(6) 5_666 .
O1 Zr1 O13 81.8(6) . .
O1 Zr1 O13 125.9(6) 5_666 .
O1 Zr1 O14 82.2(6) . .
O1 Zr1 O14 125.8(6) 5_666 .
O1 Zr1 O15 128.3(6) . .
O1 Zr1 O15 82.9(5) 5_666 .
O7 Zr1 O12 71.8(5) . .
O7 Zr1 O13 76.0(5) . .
O7 Zr1 O14 74.3(5) . .
O7 Zr1 O15 71.1(5) . .
O12 Zr1 O13 82.9(5) . .
O12 Zr1 O14 146.0(6) . .
O12 Zr1 O15 85.4(6) . .
O13 Zr1 O14 91.0(5) . .
O13 Zr1 O15 147.0(5) . .
O14 Zr1 O15 81.7(5) . .
Zr1 W2 O2 136.9(6) . .
Zr1 W2 O7 45.0(3) . .
Zr1 W2 O12 32.8(4) . .
Zr1 W2 O23 83.3(4) . .
Zr1 W2 O25 83.1(4) . .
Zr1 W2 O26 121.8(3) . .
O2 W2 O7 175.6(7) . .
O2 W2 O12 104.2(7) . .
O2 W2 O23 104.4(7) . .
O2 W2 O25 101.9(7) . .
O2 W2 O26 101.3(7) . .
O7 W2 O12 77.8(5) . .
O7 W2 O23 79.4(5) . .
O7 W2 O25 74.1(5) . .
O7 W2 O26 76.9(5) . .
O12 W2 O23 89.4(6) . .
O12 W2 O25 91.9(6) . .
O12 W2 O26 154.3(5) . .
O23 W2 O25 152.5(6) . .
O23 W2 O26 82.1(6) . .
O25 W2 O26 85.1(6) . .
Zr1 W3 O3 139.6(6) . .
Zr1 W3 O7 45.1(3) . .
Zr1 W3 O13 34.9(4) . .
Zr1 W3 O23 83.5(4) . .
Zr1 W3 O34 84.0(4) . .
Zr1 W3 O36 123.0(4) . .
O3 W3 O7 175.2(6) . .
O3 W3 O13 104.9(7) . .
O3 W3 O23 103.9(7) . .
O3 W3 O34 100.3(7) . .
O3 W3 O36 97.2(7) . .
O7 W3 O13 79.9(5) . .
O7 W3 O23 76.3(6) . .
O7 W3 O34 78.8(5) . .
O7 W3 O36 78.0(5) . .
O13 W3 O23 88.9(6) . .
O13 W3 O34 93.7(6) . .
O13 W3 O36 157.9(6) . .
O23 W3 O34 154.1(6) . .
O23 W3 O36 86.1(6) . .
O34 W3 O36 81.8(5) . .
Zr1 W4 O4 138.5(6) . .
Zr1 W4 O7 45.2(3) . .
Zr1 W4 O14 34.1(4) . .
Zr1 W4 O34 83.0(4) . .
Zr1 W4 O45 83.8(4) . .
Zr1 W4 O46 123.0(4) . .
O4 W4 O7 176.3(6) . .
O4 W4 O14 104.7(7) . .
O4 W4 O34 102.0(6) . .
O4 W4 O45 104.3(6) . .
O4 W4 O46 98.4(7) . .
O7 W4 O14 78.9(5) . .
O7 W4 O34 77.7(4) . .
O7 W4 O45 75.4(5) . .
O7 W4 O46 77.9(5) . .
O14 W4 O34 94.9(5) . .
O14 W4 O45 87.8(6) . .
O14 W4 O46 156.6(6) . .
O34 W4 O45 152.0(5) . .
O34 W4 O46 83.1(5) . .
O45 W4 O46 83.5(6) . .
Zr1 W5 O5 138.2(5) . .
Zr1 W5 O7 44.8(3) . .
Zr1 W5 O15 34.3(4) . .
Zr1 W5 O25 82.7(4) . .
Zr1 W5 O45 83.0(4) . .
Zr1 W5 O56 121.2(4) . .
O5 W5 O7 175.5(6) . .
O5 W5 O15 103.9(6) . .
O5 W5 O25 102.5(7) . .
O5 W5 O45 105.3(6) . .
O5 W5 O56 100.5(7) . .
O7 W5 O15 79.1(5) . .
O7 W5 O25 73.9(6) . .
O7 W5 O45 77.8(6) . .
O7 W5 O56 76.5(5) . .
O15 W5 O25 91.0(6) . .
O15 W5 O45 91.5(6) . .
O15 W5 O56 155.6(6) . .
O25 W5 O45 150.6(7) . .
O25 W5 O56 83.2(6) . .
O45 W5 O56 82.4(6) . .
O6 W6 O7 178.0(6) . .
O6 W6 O26 102.9(6) . .
O6 W6 O36 101.6(7) . .
O6 W6 O46 102.6(7) . .
O6 W6 O56 104.4(7) . .
O7 W6 O26 75.3(5) . .
O7 W6 O36 79.2(5) . .
O7 W6 O46 79.3(5) . .
O7 W6 O56 74.8(5) . .
O26 W6 O36 85.6(6) . .
O26 W6 O46 154.4(6) . .
O26 W6 O56 89.3(6) . .
O36 W6 O46 87.1(6) . .
O36 W6 O56 154.0(6) . .
O46 W6 O56 86.6(6) . .
Zr1 O1 Zr1 111.9(7) . 5_666
Zr1 O1 C1 123.2(13) . .
Zr1 O1 C1 124.8(13) 5_666 .
Zr1 O7 W2 92.5(5) . .
Zr1 O7 W3 89.2(4) . .
Zr1 O7 W4 89.4(5) . .
Zr1 O7 W5 92.8(4) . .
Zr1 O7 W6 175.0(6) . .
W2 O7 W3 89.4(5) . .
W2 O7 W4 176.4(6) . .
W2 O7 W5 93.3(5) . .
W2 O7 W6 90.9(5) . .
W3 O7 W4 87.6(4) . .
W3 O7 W5 176.7(7) . .
W3 O7 W6 87.2(4) . .
W4 O7 W5 89.7(5) . .
W4 O7 W6 87.0(4) . .
W5 O7 W6 90.7(4) . .
Zr1 O12 W2 118.0(7) . .
Zr1 O13 W3 114.8(7) . .
Zr1 O14 W4 116.8(7) . .
Zr1 O15 W5 117.0(6) . .
W2 O23 W3 114.9(7) . .
W2 O25 W5 118.5(8) . .
W2 O26 W6 116.9(6) . .
W3 O34 W4 115.6(6) . .
W3 O36 W6 115.6(7) . .
W4 O45 W5 116.9(7) . .
W4 O46 W6 115.8(7) . .
W5 O56 W6 118.0(7) . .
C11 N1 C21 110.3(11) . .
C11 N1 C31 108.8(12) . .
C11 N1 C41 110.5(11) . .
C21 N1 C31 106.8(10) . .
C21 N1 C41 110.2(12) . .
C31 N1 C41 110.2(12) . .
N1 C11 C12 114.1(13) . .
C11 C12 C13 112.4(15) . .
C12 C13 C14 117.8(17) . .
N1 C21 C22 113.1(12) . .
C21 C22 C23 112.0(14) . .
C22 C23 C24 116.4(15) . .
N1 C31 C32 112.7(12) . .
C31 C32 C33 109.9(14) . .
C32 C33 C34 117.5(17) . .
N1 C41 C42 115.2(13) . .
C41 C42 C43 111.0(15) . .
C42 C43 C44 118.8(19) . .
C51 N2 C61 110.1(13) . .
C51 N2 C71 106.5(12) . .
C51 N2 C81 108.7(13) . .
C61 N2 C71 110.2(13) . .
C61 N2 C81 110.2(12) . .
C71 N2 C81 111.1(13) . .
N2 C51 C52 118.7(15) . .
C51 C52 C53 111.0(15) . .
C52 C53 C54 117.1(18) . .
N2 C61 C62 115.2(14) . .
C61 C62 C63 107.5(16) . .
C62 C63 C64 117(2) . .
N2 C71 C72 115.5(14) . .
C71 C72 C73 111.3(16) . .
C72 C73 C74 117.0(19) . .
N2 C81 C82 115.0(14) . .
C81 C82 C83 110.7(16) . .
C82 C83 C84 117.0(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.182(15) .
Zr1 O1 2.182(15) 5_666
Zr1 O7 2.383(12) .
Zr1 O12 2.063(14) .
Zr1 O13 2.117(14) .
Zr1 O14 2.110(13) .
Zr1 O15 2.138(12) .
W2 O2 1.738(14) .
W2 O7 2.276(15) .
W2 O12 1.863(14) .
W2 O23 1.958(14) .
W2 O25 1.925(18) .
W2 O26 2.001(14) .
W3 O3 1.725(15) .
W3 O7 2.407(13) .
W3 O13 1.871(14) .
W3 O23 1.950(11) .
W3 O34 1.926(11) .
W3 O36 1.995(14) .
W4 O4 1.704(13) .
W4 O7 2.394(15) .
W4 O14 1.831(13) .
W4 O34 2.000(14) .
W4 O45 1.924(15) .
W4 O46 1.998(14) .
W5 O5 1.696(14) .
W5 O7 2.281(13) .
W5 O15 1.819(12) .
W5 O25 1.929(16) .
W5 O45 1.946(11) .
W5 O56 1.984(16) .
W6 O6 1.724(15) .
W6 O7 2.407(12) .
W6 O26 1.914(12) .
W6 O36 1.928(16) .
W6 O46 1.904(13) .
W6 O56 1.906(17) .
O1 Zr1 2.182(15) 5_666
O1 C1 1.32(3) .
N1 C11 1.553(14) .
N1 C21 1.553(14) .
N1 C31 1.553(14) .
N1 C41 1.537(14) .
C11 C12 1.476(16) .
C12 C13 1.534(17) .
C13 C14 1.450(18) .
C21 C22 1.477(16) .
C22 C23 1.527(17) .
C23 C24 1.454(17) .
C31 C32 1.478(16) .
C32 C33 1.527(18) .
C33 C34 1.448(18) .
C41 C42 1.484(16) .
C42 C43 1.517(18) .
C43 C44 1.434(18) .
N2 C51 1.547(14) .
N2 C61 1.539(14) .
N2 C71 1.548(14) .
N2 C81 1.546(14) .
C51 C52 1.466(17) .
C52 C53 1.542(18) .
C53 C54 1.449(18) .
C61 C62 1.482(17) .
C62 C63 1.530(18) .
C63 C64 1.431(18) .
C71 C72 1.475(17) .
C72 C73 1.540(18) .
C73 C74 1.444(18) .
C81 C82 1.477(17) .
C82 C83 1.530(18) .
C83 C84 1.439(18) .
