#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109978.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_4109978
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            'C56 H114.5 N3.5 O20 W5 Zr'
_chemical_formula_weight         2167.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.7085(9)
_cell_length_b                   36.0065(12)
_cell_length_c                   33.1734(11)
_cell_measurement_reflns_used    82011
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.18
_cell_volume                     29513.3(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.6900
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            226421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.964
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       block
_exptl_crystal_F_000             16720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.969
_refine_diff_density_min         -2.561
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1726
_refine_ls_number_reflns         28403
_refine_ls_number_restraints     1166
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+694.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                24404
_reflns_number_total             28403
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0725495si20070418_010810_6.cif
_cod_data_source_block           rje308_anion6
_cod_original_formula_sum        'C56 H114.50 N3.50 O20 W5 Zr'
_cod_database_code               4109978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.251705(18) 0.257077(12) 0.572534(12) 0.02304(9) Uani 1 1 d . . .
W2 W 0.281840(17) 0.300307(11) 0.486892(12) 0.02166(9) Uani 1 1 d . . .
W3 W 0.276598(17) 0.208799(11) 0.489022(13) 0.02195(9) Uani 1 1 d . . .
W4 W 0.152850(17) 0.212447(12) 0.524500(12) 0.02311(10) Uani 1 1 d . . .
W5 W 0.157868(18) 0.303977(12) 0.522062(13) 0.02366(10) Uani 1 1 d . . .
Zr6 Zr 0.18217(4) 0.25601(3) 0.43735(3) 0.0202(2) Uani 1 1 d . . .
O1 O 0.2761(4) 0.2574(2) 0.6210(2) 0.0355(19) Uani 1 1 d . . .
O2 O 0.3302(3) 0.3328(2) 0.4756(2) 0.0335(19) Uani 1 1 d . . .
O3 O 0.3225(3) 0.1745(2) 0.4791(3) 0.0355(19) Uani 1 1 d . . .
O4 O 0.1067(3) 0.1803(2) 0.5412(2) 0.038(2) Uani 1 1 d . . .
O5 O 0.1147(4) 0.3387(2) 0.5377(2) 0.039(2) Uani 1 1 d . . .
O6 O 0.2161(3) 0.25666(18) 0.50409(19) 0.0181(14) Uani 1 1 d . . .
O7 O 0.2972(3) 0.2915(2) 0.5444(2) 0.0247(16) Uani 1 1 d . . .
O8 O 0.2934(3) 0.2193(2) 0.5460(2) 0.0269(17) Uani 1 1 d . . .
O9 O 0.1937(3) 0.2225(2) 0.5743(2) 0.0267(17) Uani 1 1 d . . .
O10 O 0.1979(3) 0.2947(2) 0.5725(2) 0.0273(17) Uani 1 1 d . . .
O11 O 0.3170(3) 0.2535(2) 0.4786(2) 0.0301(17) Uani 1 1 d . . .
O12 O 0.2147(3) 0.18194(18) 0.5101(2) 0.0248(16) Uani 1 1 d . . .
O13 O 0.1179(3) 0.2591(2) 0.5356(2) 0.0265(16) Uani 1 1 d . . .
O14 O 0.2221(3) 0.3307(2) 0.5069(2) 0.0286(17) Uani 1 1 d . . .
O15 O 0.2440(3) 0.2943(2) 0.4391(2) 0.0262(16) Uani 1 1 d . . .
O16 O 0.2404(3) 0.2147(2) 0.4408(2) 0.0248(16) Uani 1 1 d . . .
O17 O 0.1365(3) 0.2181(2) 0.4705(2) 0.0249(16) Uani 1 1 d . . .
O18 O 0.1401(3) 0.29753(19) 0.4683(2) 0.0260(16) Uani 1 1 d . . .
O19 O 0.1175(3) 0.2560(2) 0.3965(2) 0.0307(18) Uani 1 1 d . . .
O20 O 0.2203(3) 0.2559(2) 0.3731(2) 0.0329(18) Uani 1 1 d . . .
C1 C 0.1054(5) 0.2563(3) 0.3580(4) 0.036(2) Uani 1 1 d U . .
C2 C 0.0509(6) 0.2565(5) 0.3455(5) 0.058(4) Uani 1 1 d U . .
H2A H 0.0225 0.2561 0.3648 0.070 Uiso 1 1 calc R . .
C3 C 0.0398(8) 0.2571(6) 0.3050(5) 0.084(5) Uani 1 1 d U . .
H3A H 0.0029 0.2568 0.2968 0.101 Uiso 1 1 calc R . .
C4 C 0.0797(8) 0.2583(6) 0.2752(5) 0.080(5) Uani 1 1 d U . .
H4A H 0.0702 0.2593 0.2474 0.096 Uiso 1 1 calc R . .
C5 C 0.1318(7) 0.2579(4) 0.2868(4) 0.057(4) Uani 1 1 d U . .
H5A H 0.1592 0.2582 0.2667 0.068 Uiso 1 1 calc R . .
C6 C 0.1471(5) 0.2572(3) 0.3278(4) 0.037(2) Uani 1 1 d U . .
C7 C 0.2021(6) 0.2562(4) 0.3382(3) 0.038(3) Uani 1 1 d U . .
H7A H 0.2276 0.2558 0.3167 0.045 Uiso 1 1 calc R . .
W7 W 0.29223(2) 0.445667(11) 0.249619(13) 0.02537(10) Uani 1 1 d . . .
W8 W 0.318334(17) 0.522936(12) 0.200002(12) 0.02195(9) Uani 1 1 d . . .
W9 W 0.308001(16) 0.524901(11) 0.299244(12) 0.01984(9) Uani 1 1 d . . .
W10 W 0.187027(17) 0.486576(12) 0.292760(12) 0.02269(9) Uani 1 1 d . . .
W11 W 0.19915(3) 0.483199(19) 0.192506(19) 0.0297(2) Uani 0.513(3) 1 d P A 1
Zr12 Zr 0.21289(3) 0.565404(17) 0.24412(2) 0.0246(2) Uani 0.513(3) 1 d P A 1
O21 O 0.3213(4) 0.4028(2) 0.2527(2) 0.0358(19) Uani 1 1 d . A .
O22 O 0.3683(3) 0.5352(2) 0.1667(3) 0.037(2) Uani 1 1 d . A .
O23 O 0.3500(3) 0.5393(2) 0.3376(2) 0.0290(17) Uani 1 1 d . A .
O24 O 0.1413(4) 0.4717(3) 0.3283(3) 0.042(2) Uani 1 1 d . A .
O25 O 0.1651(7) 0.4625(5) 0.1542(5) 0.037(4) Uani 0.513(3) 1 d P A 1
O26 O 0.2523(3) 0.50503(18) 0.24585(19) 0.0182(14) Uani 1 1 d . A .
O27 O 0.3391(3) 0.47185(19) 0.2127(2) 0.0236(15) Uani 1 1 d . A .
O28 O 0.3287(3) 0.47333(19) 0.29162(19) 0.0207(15) Uani 1 1 d . A .
O29 O 0.2324(3) 0.4430(2) 0.2869(2) 0.0284(17) Uani 1 1 d . A .
O30 O 0.2425(3) 0.4402(2) 0.2073(2) 0.0268(17) Uani 1 1 d . A .
O31 O 0.3505(3) 0.53461(19) 0.2520(2) 0.0240(15) Uani 1 1 d . A .
O32 O 0.2450(3) 0.50545(19) 0.3264(2) 0.0209(15) Uani 1 1 d . A .
O33 O 0.1542(4) 0.4744(3) 0.2435(3) 0.044(2) Uani 1 1 d . A .
O34 O 0.2640(3) 0.5025(2) 0.1658(2) 0.0309(18) Uani 1 1 d . A .
O35 O 0.2768(3) 0.5662(2) 0.2055(3) 0.0340(19) Uani 1 1 d . A .
O36 O 0.2675(3) 0.56772(19) 0.2875(2) 0.0231(15) Uani 1 1 d . A .
O37 O 0.1691(3) 0.5365(2) 0.2842(2) 0.0287(17) Uani 1 1 d . A .
O38 O 0.1744(3) 0.5372(3) 0.2008(3) 0.059(3) Uani 1 1 d . . .
O39 O 0.2206(7) 0.6217(4) 0.2307(6) 0.041(4) Uani 0.513(3) 1 d P A 1
O40 O 0.1246(6) 0.5898(4) 0.2429(6) 0.037(4) Uani 0.513(3) 1 d P A 1
W12 W 0.21289(3) 0.565404(17) 0.24412(2) 0.0246(2) Uani 0.487(3) 1 d P A 2
Zr11 Zr 0.19915(3) 0.483199(19) 0.192506(19) 0.0297(2) Uani 0.487(3) 1 d P A 2
O41 O 0.1898(9) 0.6110(5) 0.2462(5) 0.038(5) Uani 0.487(3) 1 d P A 2
O42 O 0.1579(7) 0.5003(5) 0.1351(5) 0.039(4) Uani 0.487(3) 1 d P A 2
O43 O 0.1322(7) 0.4410(5) 0.1768(5) 0.039(4) Uani 0.487(3) 1 d P A 2
C8 C 0.1968(10) 0.6530(6) 0.2312(7) 0.034(5) Uani 0.513(3) 1 d PU A 1
C9 C 0.2216(13) 0.6887(8) 0.2204(11) 0.066(7) Uani 0.513(3) 1 d PU A 1
H9A H 0.2573 0.6865 0.2101 0.079 Uiso 0.513(3) 1 calc PR A 1
C10 C 0.2063(14) 0.7180(7) 0.2221(10) 0.059(7) Uani 0.513(3) 1 d PU A 1
H10A H 0.2294 0.7389 0.2193 0.071 Uiso 0.513(3) 1 calc PR A 1
C11 C 0.1392(13) 0.7222(7) 0.2301(10) 0.058(6) Uani 0.513(3) 1 d PU A 1
H11A H 0.1219 0.7457 0.2291 0.069 Uiso 0.513(3) 1 calc PR A 1
C12 C 0.1102(11) 0.6902(7) 0.2381(8) 0.043(5) Uani 0.513(3) 1 d PU A 1
H12A H 0.0727 0.6910 0.2444 0.052 Uiso 0.513(3) 1 calc PR A 1
C13 C 0.1388(10) 0.6556(6) 0.2366(7) 0.033(4) Uani 0.513(3) 1 d PU A 1
C14 C 0.1079(10) 0.6232(7) 0.2433(8) 0.042(5) Uani 0.513(3) 1 d PU A 1
H14A H 0.0705 0.6267 0.2488 0.051 Uiso 0.513(3) 1 calc PR A 1
C15 C 0.1163(10) 0.4929(8) 0.1117(7) 0.039(5) Uani 0.487(3) 1 d PU A 2
C16 C 0.1034(13) 0.5150(10) 0.0797(8) 0.055(6) Uani 0.487(3) 1 d PU A 2
H16A H 0.1244 0.5366 0.0750 0.066 Uiso 0.487(3) 1 calc PR A 2
C17 C 0.0608(13) 0.5072(11) 0.0538(9) 0.064(7) Uani 0.487(3) 1 d PU A 2
H17A H 0.0533 0.5234 0.0319 0.076 Uiso 0.487(3) 1 calc PR A 2
C18 C 0.0299(15) 0.4767(16) 0.0596(10) 0.063(8) Uani 0.487(3) 1 d PU A 2
H18A H 0.0012 0.4712 0.0415 0.076 Uiso 0.487(3) 1 calc PR A 2
C19 C 0.0400(12) 0.4538(12) 0.0918(10) 0.061(7) Uani 0.487(3) 1 d PU A 2
H19A H 0.0174 0.4328 0.0958 0.073 Uiso 0.487(3) 1 calc PR A 2
C20 C 0.0837(10) 0.4604(9) 0.1197(8) 0.042(5) Uani 0.487(3) 1 d PU A 2
C21 C 0.0974(9) 0.4366(7) 0.1502(8) 0.035(5) Uani 0.487(3) 1 d PU A 2
H21A H 0.0778 0.4139 0.1512 0.042 Uiso 0.487(3) 1 calc PR A 2
N1 N 0.2535(5) 0.6188(3) 0.3891(3) 0.040(2) Uani 1 1 d U . .
C22 C 0.2284(6) 0.5807(4) 0.3842(4) 0.049(3) Uani 1 1 d U . .
H22A H 0.2131 0.5789 0.3567 0.059 Uiso 1 1 calc R . .
H22B H 0.2574 0.5619 0.3865 0.059 Uiso 1 1 calc R . .
C23 C 0.1847(7) 0.5712(4) 0.4138(5) 0.059(4) Uani 1 1 d U . .
H23A H 0.1536 0.5882 0.4100 0.071 Uiso 1 1 calc R . .
H23B H 0.1985 0.5747 0.4416 0.071 Uiso 1 1 calc R . .
C24 C 0.1652(7) 0.5300(4) 0.4084(5) 0.058(4) Uani 1 1 d U . .
H24A H 0.1559 0.5260 0.3797 0.070 Uiso 1 1 calc R . .
H24B H 0.1955 0.5132 0.4152 0.070 Uiso 1 1 calc R . .
C25 C 0.1182(8) 0.5199(5) 0.4332(6) 0.080(6) Uani 1 1 d U . .
H25A H 0.1086 0.4939 0.4281 0.120 Uiso 1 1 calc R . .
H25B H 0.0875 0.5359 0.4263 0.120 Uiso 1 1 calc R . .
H25C H 0.1272 0.5230 0.4618 0.120 Uiso 1 1 calc R . .
C26 C 0.2960(5) 0.6219(3) 0.3564(4) 0.037(3) Uani 1 1 d U . .
H26A H 0.2776 0.6195 0.3300 0.045 Uiso 1 1 calc R . .
H26B H 0.3210 0.6006 0.3591 0.045 Uiso 1 1 calc R . .
C27 C 0.3298(5) 0.6576(4) 0.3557(4) 0.044(3) Uani 1 1 d U . .
H27A H 0.3455 0.6620 0.3828 0.053 Uiso 1 1 calc R . .
H27B H 0.3064 0.6789 0.3488 0.053 Uiso 1 1 calc R . .
C28 C 0.3757(7) 0.6542(4) 0.3245(5) 0.059(4) Uani 1 1 d U . .
H28A H 0.3980 0.6770 0.3257 0.070 Uiso 1 1 calc R . .
H28B H 0.3992 0.6331 0.3323 0.070 Uiso 1 1 calc R . .
C29 C 0.3588(11) 0.6487(7) 0.2834(6) 0.117(10) Uani 1 1 d U . .
H29A H 0.3908 0.6466 0.2660 0.176 Uiso 1 1 calc R . .
H29B H 0.3369 0.6699 0.2747 0.176 Uiso 1 1 calc R . .
H29C H 0.3373 0.6259 0.2815 0.176 Uiso 1 1 calc R . .
C30 C 0.2796(6) 0.6220(4) 0.4300(4) 0.041(3) Uani 1 1 d U . .
H30A H 0.2506 0.6207 0.4505 0.049 Uiso 1 1 calc R . .
H30B H 0.2962 0.6470 0.4320 0.049 Uiso 1 1 calc R . .
C31 C 0.3227(8) 0.5933(5) 0.4410(5) 0.065(4) Uani 1 1 d U . .
H31A H 0.3490 0.5911 0.4186 0.079 Uiso 1 1 calc R . .
H31B H 0.3053 0.5688 0.4448 0.079 Uiso 1 1 calc R . .
C32 C 0.3526(9) 0.6044(5) 0.4797(5) 0.083(6) Uani 1 1 d U . .
H32A H 0.3679 0.6296 0.4761 0.100 Uiso 1 1 calc R . .
H32B H 0.3260 0.6056 0.5020 0.100 Uiso 1 1 calc R . .
C33 C 0.3964(10) 0.5791(7) 0.4915(7) 0.112(9) Uani 1 1 d U . .
H33A H 0.4135 0.5881 0.5162 0.168 Uiso 1 1 calc R . .
H33B H 0.4235 0.5780 0.4699 0.168 Uiso 1 1 calc R . .
H33C H 0.3816 0.5542 0.4961 0.168 Uiso 1 1 calc R . .
C34 C 0.2136(6) 0.6496(4) 0.3855(4) 0.053(3) Uani 1 1 d U . .
H34A H 0.2332 0.6735 0.3875 0.063 Uiso 1 1 calc R . .
H34B H 0.1885 0.6482 0.4087 0.063 Uiso 1 1 calc R . .
C35 C 0.1804(7) 0.6498(6) 0.3470(5) 0.071(5) Uani 1 1 d U . .
H35A H 0.1670 0.6245 0.3413 0.086 Uiso 1 1 calc R . .
H35B H 0.2034 0.6578 0.3242 0.086 Uiso 1 1 calc R . .
C36 C 0.1325(9) 0.6764(6) 0.3516(8) 0.097(6) Uani 1 1 d U . .
H36A H 0.1082 0.6736 0.3281 0.117 Uiso 1 1 calc R . .
H36B H 0.1118 0.6696 0.3761 0.117 Uiso 1 1 calc R . .
C37 C 0.1487(12) 0.7130(7) 0.3545(10) 0.155(13) Uani 1 1 d U . .
H37A H 0.1168 0.7289 0.3577 0.233 Uiso 1 1 calc R . .
H37B H 0.1682 0.7201 0.3300 0.233 Uiso 1 1 calc R . .
H37C H 0.1725 0.7160 0.3779 0.233 Uiso 1 1 calc R . .
N2 N 0.2937(4) 0.6009(3) 0.0899(3) 0.0326(19) Uani 1 1 d U . .
C38 C 0.2898(6) 0.5590(3) 0.0902(4) 0.039(3) Uani 1 1 d U . .
H38A H 0.3268 0.5488 0.0931 0.047 Uiso 1 1 calc R . .
H38B H 0.2690 0.5514 0.1143 0.047 Uiso 1 1 calc R . .
C39 C 0.2641(6) 0.5415(3) 0.0538(4) 0.044(3) Uani 1 1 d U . .
H39A H 0.2833 0.5498 0.0292 0.053 Uiso 1 1 calc R . .
H39B H 0.2260 0.5498 0.0518 0.053 Uiso 1 1 calc R . .
C40 C 0.2655(9) 0.4998(4) 0.0558(5) 0.070(5) Uani 1 1 d U . .
H40A H 0.2442 0.4914 0.0793 0.084 Uiso 1 1 calc R . .
H40B H 0.3034 0.4916 0.0598 0.084 Uiso 1 1 calc R . .
C41 C 0.2434(9) 0.4816(4) 0.0183(5) 0.077(6) Uani 1 1 d U . .
H41A H 0.2450 0.4546 0.0213 0.115 Uiso 1 1 calc R . .
H41B H 0.2652 0.4891 -0.0051 0.115 Uiso 1 1 calc R . .
H41C H 0.2058 0.4894 0.0142 0.115 Uiso 1 1 calc R . .
C42 C 0.2378(6) 0.6184(4) 0.0884(4) 0.044(3) Uani 1 1 d U . .
H42A H 0.2422 0.6458 0.0887 0.053 Uiso 1 1 calc R . .
H42B H 0.2207 0.6116 0.0625 0.053 Uiso 1 1 calc R . .
C43 C 0.1998(7) 0.6078(6) 0.1222(5) 0.077(5) Uani 1 1 d U . .
H43A H 0.2072 0.5816 0.1293 0.092 Uiso 1 1 calc R . .
H43B H 0.2091 0.6230 0.1460 0.092 Uiso 1 1 calc R . .
C44 C 0.1454(8) 0.6111(9) 0.1156(7) 0.121(9) Uani 1 1 d U . .
H44A H 0.1376 0.5973 0.0905 0.145 Uiso 1 1 calc R . .
H44B H 0.1388 0.6377 0.1096 0.145 Uiso 1 1 calc R . .
C45 C 0.1045(8) 0.6003(7) 0.1442(8) 0.115(9) Uani 1 1 d U . .
H45A H 0.0686 0.6059 0.1331 0.173 Uiso 1 1 calc R . .
H45B H 0.1096 0.6140 0.1694 0.173 Uiso 1 1 calc R . .
H45C H 0.1072 0.5735 0.1494 0.173 Uiso 1 1 calc R . .
C46 C 0.3242(6) 0.6122(3) 0.1283(4) 0.037(3) Uani 1 1 d U . .
H46A H 0.3023 0.6046 0.1519 0.045 Uiso 1 1 calc R . .
H46B H 0.3586 0.5982 0.1293 0.045 Uiso 1 1 calc R . .
C47 C 0.3370(6) 0.6531(4) 0.1322(4) 0.047(3) Uani 1 1 d U . .
H47A H 0.3622 0.6608 0.1106 0.056 Uiso 1 1 calc R . .
H47B H 0.3034 0.6679 0.1296 0.056 Uiso 1 1 calc R . .
C48 C 0.3625(8) 0.6600(4) 0.1729(5) 0.069(5) Uani 1 1 d U . .
H48A H 0.3947 0.6438 0.1758 0.083 Uiso 1 1 calc R . .
H48B H 0.3364 0.6529 0.1943 0.083 Uiso 1 1 calc R . .
C49 C 0.3795(8) 0.6999(5) 0.1792(5) 0.074(5) Uani 1 1 d U . .
H49A H 0.3955 0.7027 0.2061 0.111 Uiso 1 1 calc R . .
H49B H 0.3478 0.7161 0.1770 0.111 Uiso 1 1 calc R . .
H49C H 0.4062 0.7069 0.1587 0.111 Uiso 1 1 calc R . .
C50 C 0.3249(6) 0.6140(4) 0.0526(4) 0.049(3) Uani 1 1 d U . .
H50A H 0.3033 0.6076 0.0285 0.058 Uiso 1 1 calc R . .
H50B H 0.3277 0.6414 0.0538 0.058 Uiso 1 1 calc R . .
C51 C 0.3806(6) 0.5984(7) 0.0472(5) 0.087(6) Uani 1 1 d U . .
H51A H 0.4053 0.6137 0.0639 0.104 Uiso 1 1 calc R . .
H51B H 0.3806 0.5732 0.0591 0.104 Uiso 1 1 calc R . .
C52 C 0.4024(10) 0.5957(10) 0.0117(7) 0.146(10) Uani 1 1 d U . .
H52A H 0.4034 0.6210 0.0000 0.176 Uiso 1 1 calc R . .
H52B H 0.3775 0.5808 -0.0052 0.176 Uiso 1 1 calc R . .
C53 C 0.4583(10) 0.5793(9) 0.0069(7) 0.146(12) Uani 1 1 d U . .
H53A H 0.4687 0.5799 -0.0216 0.219 Uiso 1 1 calc R . .
H53B H 0.4581 0.5535 0.0164 0.219 Uiso 1 1 calc R . .
H53C H 0.4842 0.5938 0.0227 0.219 Uiso 1 1 calc R . .
N3 N 0.2369(5) 0.3934(3) 0.3905(3) 0.043(2) Uani 1 1 d U . .
C54 C 0.2664(6) 0.4304(4) 0.3838(4) 0.046(3) Uani 1 1 d U . .
H54A H 0.2802 0.4310 0.3558 0.056 Uiso 1 1 calc R . .
H54B H 0.2401 0.4509 0.3868 0.056 Uiso 1 1 calc R . .
C55 C 0.3135(8) 0.4371(4) 0.4126(5) 0.065(5) Uani 1 1 d U . .
H55A H 0.3419 0.4181 0.4082 0.078 Uiso 1 1 calc R . .
H55B H 0.3008 0.4350 0.4408 0.078 Uiso 1 1 calc R . .
C56 C 0.3371(8) 0.4763(5) 0.4051(6) 0.080(6) Uani 1 1 d U . .
H56A H 0.3491 0.4782 0.3767 0.096 Uiso 1 1 calc R . .
H56B H 0.3082 0.4950 0.4094 0.096 Uiso 1 1 calc R . .
C57 C 0.3831(10) 0.4850(6) 0.4318(7) 0.108(9) Uani 1 1 d U . .
H57A H 0.3965 0.5100 0.4258 0.161 Uiso 1 1 calc R . .
H57B H 0.4121 0.4669 0.4274 0.161 Uiso 1 1 calc R . .
H57C H 0.3712 0.4839 0.4600 0.161 Uiso 1 1 calc R . .
C58 C 0.1898(5) 0.3929(3) 0.3610(4) 0.037(3) Uani 1 1 d U . .
H58A H 0.2039 0.3981 0.3337 0.045 Uiso 1 1 calc R . .
H58B H 0.1646 0.4132 0.3683 0.045 Uiso 1 1 calc R . .
C59 C 0.1580(6) 0.3564(4) 0.3597(5) 0.052(3) Uani 1 1 d U . .
H59A H 0.1801 0.3368 0.3466 0.062 Uiso 1 1 calc R . .
H59B H 0.1494 0.3481 0.3874 0.062 Uiso 1 1 calc R . .
C60 C 0.1072(7) 0.3624(5) 0.3366(6) 0.067(4) Uani 1 1 d U . .
H60A H 0.0919 0.3379 0.3293 0.081 Uiso 1 1 calc R . .
H60B H 0.1162 0.3754 0.3112 0.081 Uiso 1 1 calc R . .
C61 C 0.0642(8) 0.3846(7) 0.3588(8) 0.104(8) Uani 1 1 d U . .
H61A H 0.0324 0.3876 0.3414 0.157 Uiso 1 1 calc R . .
H61B H 0.0787 0.4091 0.3659 0.157 Uiso 1 1 calc R . .
H61C H 0.0537 0.3714 0.3834 0.157 Uiso 1 1 calc R . .
C62 C 0.2754(6) 0.3606(4) 0.3833(4) 0.044(3) Uani 1 1 d U . .
H62A H 0.3064 0.3631 0.4021 0.053 Uiso 1 1 calc R . .
H62B H 0.2561 0.3374 0.3904 0.053 Uiso 1 1 calc R . .
C63 C 0.2979(6) 0.3563(4) 0.3407(4) 0.053(3) Uani 1 1 d U . .
H63A H 0.2679 0.3535 0.3212 0.064 Uiso 1 1 calc R . .
H63B H 0.3191 0.3786 0.3332 0.064 Uiso 1 1 calc R . .
C64 C 0.3337(6) 0.3223(4) 0.3395(5) 0.058(4) Uani 1 1 d U . .
H64A H 0.3128 0.3005 0.3488 0.069 Uiso 1 1 calc R . .
H64B H 0.3644 0.3258 0.3583 0.069 Uiso 1 1 calc R . .
C65 C 0.3556(9) 0.3148(6) 0.2974(6) 0.083(6) Uani 1 1 d U . .
H65A H 0.3785 0.2926 0.2978 0.124 Uiso 1 1 calc R . .
H65B H 0.3770 0.3362 0.2883 0.124 Uiso 1 1 calc R . .
H65C H 0.3253 0.3109 0.2788 0.124 Uiso 1 1 calc R . .
C66 C 0.2173(7) 0.3904(4) 0.4330(4) 0.049(3) Uani 1 1 d U . .
H66A H 0.2491 0.3878 0.4509 0.059 Uiso 1 1 calc R . .
H66B H 0.1956 0.3674 0.4355 0.059 Uiso 1 1 calc R . .
C67 C 0.1831(8) 0.4231(4) 0.4478(5) 0.068(4) Uani 1 1 d U C .
H67A H 0.1593 0.4316 0.4256 0.081 Uiso 1 1 calc R . .
H67B H 0.2074 0.4439 0.4550 0.081 Uiso 1 1 calc R . .
C68 C 0.1479(9) 0.4132(5) 0.4847(5) 0.072(5) Uani 1 1 d U . .
H68A H 0.1279 0.3902 0.4778 0.086 Uiso 0.50 1 calc PR B 4
H68B H 0.1730 0.4066 0.5068 0.086 Uiso 0.50 1 calc PR B 4
H68C H 0.1648 0.3932 0.5009 0.086 Uiso 0.50 1 calc PR B 5
H68D H 0.1420 0.4351 0.5021 0.086 Uiso 0.50 1 calc PR B 5
C69A C 0.1074(15) 0.4398(10) 0.5020(10) 0.066(8) Uani 0.50 1 d PU C 4
H69A H 0.0889 0.4281 0.5249 0.099 Uiso 0.50 1 calc PR C 4
H69B H 0.0807 0.4463 0.4813 0.099 Uiso 0.50 1 calc PR C 4
H69C H 0.1260 0.4623 0.5112 0.099 Uiso 0.50 1 calc PR C 4
C69B C 0.1026(18) 0.4019(11) 0.4687(12) 0.086(10) Uani 0.50 1 d PU C 5
H69D H 0.0774 0.3945 0.4901 0.128 Uiso 0.50 1 calc PR C 5
H69E H 0.1096 0.3807 0.4510 0.128 Uiso 0.50 1 calc PR C 5
H69F H 0.0866 0.4222 0.4529 0.128 Uiso 0.50 1 calc PR C 5
N4 N 0.1921(5) 0.1313(3) 0.6360(3) 0.040(2) Uani 1 1 d U . .
C70 C 0.2288(6) 0.1375(4) 0.6719(4) 0.041(3) Uani 1 1 d U . .
H70A H 0.2541 0.1163 0.6739 0.049 Uiso 1 1 calc R . .
H70B H 0.2063 0.1375 0.6966 0.049 Uiso 1 1 calc R . .
C71 C 0.2623(7) 0.1737(4) 0.6712(5) 0.059(4) Uani 1 1 d U . .
H71A H 0.2916 0.1715 0.6510 0.071 Uiso 1 1 calc R . .
H71B H 0.2388 0.1947 0.6632 0.071 Uiso 1 1 calc R . .
C72 C 0.2861(9) 0.1810(5) 0.7117(5) 0.084(6) Uani 1 1 d U . .
H72A H 0.3098 0.2031 0.7091 0.101 Uiso 1 1 calc R . .
H72B H 0.2560 0.1881 0.7298 0.101 Uiso 1 1 calc R . .
C73 C 0.3167(10) 0.1528(6) 0.7317(7) 0.117(10) Uani 1 1 d U . .
H73A H 0.3287 0.1619 0.7580 0.175 Uiso 1 1 calc R . .
H73B H 0.3484 0.1463 0.7153 0.175 Uiso 1 1 calc R . .
H73C H 0.2941 0.1307 0.7354 0.175 Uiso 1 1 calc R . .
C74 C 0.2260(5) 0.1349(4) 0.5972(4) 0.037(3) Uani 1 1 d U . .
H74A H 0.2020 0.1308 0.5737 0.044 Uiso 1 1 calc R . .
H74B H 0.2399 0.1606 0.5954 0.044 Uiso 1 1 calc R . .
C75 C 0.2736(7) 0.1084(4) 0.5939(4) 0.052(3) Uani 1 1 d U . .
H75A H 0.2975 0.1111 0.6177 0.063 Uiso 1 1 calc R . .
H75B H 0.2605 0.0824 0.5929 0.063 Uiso 1 1 calc R . .
C76 C 0.3042(6) 0.1178(4) 0.5557(5) 0.059(4) Uani 1 1 d U . .
H76A H 0.3134 0.1446 0.5560 0.070 Uiso 1 1 calc R . .
H76B H 0.2805 0.1133 0.5322 0.070 Uiso 1 1 calc R . .
C77 C 0.3561(8) 0.0952(6) 0.5509(8) 0.099(7) Uani 1 1 d U . .
H77A H 0.3741 0.1023 0.5257 0.148 Uiso 1 1 calc R . .
H77B H 0.3472 0.0687 0.5502 0.148 Uiso 1 1 calc R . .
H77C H 0.3803 0.1002 0.5737 0.148 Uiso 1 1 calc R . .
C78 C 0.1483(6) 0.1600(4) 0.6337(4) 0.046(3) Uani 1 1 d U . .
H78A H 0.1267 0.1556 0.6090 0.055 Uiso 1 1 calc R . .
H78B H 0.1654 0.1848 0.6311 0.055 Uiso 1 1 calc R . .
C79 C 0.1109(7) 0.1605(6) 0.6693(5) 0.069(5) Uani 1 1 d U . .
H79A H 0.1320 0.1649 0.6942 0.083 Uiso 1 1 calc R . .
H79B H 0.0928 0.1361 0.6717 0.083 Uiso 1 1 calc R . .
C80 C 0.0683(8) 0.1908(7) 0.6647(6) 0.098(7) Uani 1 1 d U . .
H80A H 0.0486 0.1868 0.6391 0.117 Uiso 1 1 calc R . .
H80B H 0.0868 0.2151 0.6629 0.117 Uiso 1 1 calc R . .
C81 C 0.0274(11) 0.1921(9) 0.6993(8) 0.137(11) Uani 1 1 d U . .
H81A H 0.0013 0.2122 0.6944 0.205 Uiso 1 1 calc R . .
H81B H 0.0464 0.1968 0.7247 0.205 Uiso 1 1 calc R . .
H81C H 0.0081 0.1684 0.7009 0.205 Uiso 1 1 calc R . .
C82 C 0.1700(6) 0.0925(4) 0.6404(4) 0.047(3) Uani 1 1 d U . .
H82A H 0.1508 0.0907 0.6665 0.056 Uiso 1 1 calc R . .
H82B H 0.2008 0.0749 0.6412 0.056 Uiso 1 1 calc R . .
C83 C 0.1317(7) 0.0806(5) 0.6070(5) 0.066(5) Uani 1 1 d U . .
H83A H 0.1515 0.0786 0.5812 0.079 Uiso 1 1 calc R . .
H83B H 0.1025 0.0992 0.6038 0.079 Uiso 1 1 calc R . .
C84 C 0.1073(8) 0.0430(5) 0.6181(6) 0.077(5) Uani 1 1 d U . .
H84A H 0.0874 0.0453 0.6439 0.092 Uiso 1 1 calc R . .
H84B H 0.1369 0.0248 0.6221 0.092 Uiso 1 1 calc R . .
C85 C 0.0687(11) 0.0284(7) 0.5858(8) 0.142(12) Uani 1 1 d U . .
H85A H 0.0540 0.0044 0.5942 0.213 Uiso 1 1 calc R . .
H85B H 0.0884 0.0254 0.5603 0.213 Uiso 1 1 calc R . .
H85C H 0.0390 0.0461 0.5820 0.213 Uiso 1 1 calc R . .
N5 N 0.0317(5) 0.7346(5) 0.5111(5) 0.073(3) Uani 1 1 d U . .
C86 C -0.0089(6) 0.7587(5) 0.5317(6) 0.065(4) Uani 1 1 d U . .
H86A H -0.0332 0.7693 0.5109 0.078 Uiso 1 1 calc R . .
H86B H -0.0313 0.7429 0.5496 0.078 Uiso 1 1 calc R . .
C87 C 0.0137(7) 0.7895(6) 0.5559(6) 0.072(4) Uani 1 1 d U . .
H87A H 0.0422 0.8023 0.5401 0.087 Uiso 1 1 calc R . .
H87B H 0.0309 0.7792 0.5805 0.087 Uiso 1 1 calc R . .
C88 C -0.0299(7) 0.8182(5) 0.5684(6) 0.076(5) Uani 1 1 d U . .
H88A H -0.0438 0.8308 0.5440 0.092 Uiso 1 1 calc R . .
H88B H -0.0606 0.8050 0.5812 0.092 Uiso 1 1 calc R . .
C89 C -0.0092(9) 0.8460(6) 0.5963(6) 0.095(7) Uani 1 1 d U . .
H89A H -0.0382 0.8633 0.6035 0.143 Uiso 1 1 calc R . .
H89B H 0.0205 0.8597 0.5835 0.143 Uiso 1 1 calc R . .
H89C H 0.0042 0.8338 0.6207 0.143 Uiso 1 1 calc R . .
C90 C 0.0599(7) 0.7547(7) 0.4766(6) 0.096(6) Uani 1 1 d U . .
H90A H 0.0767 0.7776 0.4874 0.116 Uiso 1 1 calc R . .
H90B H 0.0895 0.7387 0.4665 0.116 Uiso 1 1 calc R . .
C91 C 0.0239(8) 0.7652(9) 0.4412(7) 0.124(8) Uani 1 1 d U . .
H91A H 0.0161 0.7429 0.4247 0.148 Uiso 1 1 calc R . .
H91B H -0.0108 0.7752 0.4512 0.148 Uiso 1 1 calc R . .
C92 C 0.0520(9) 0.7941(10) 0.4155(8) 0.135(9) Uani 1 1 d U . .
H92A H 0.0916 0.7901 0.4151 0.162 Uiso 1 1 calc R . .
H92B H 0.0381 0.7938 0.3875 0.162 Uiso 1 1 calc R . .
C93 C 0.0382(11) 0.8295(10) 0.4359(9) 0.147(10) Uani 1 1 d U . .
H93A H 0.0550 0.8502 0.4213 0.220 Uiso 1 1 calc R . .
H93B H 0.0517 0.8289 0.4636 0.220 Uiso 1 1 calc R . .
H93C H -0.0012 0.8327 0.4361 0.220 Uiso 1 1 calc R . .
C94 C 0.0766(6) 0.7237(6) 0.5409(6) 0.074(4) Uani 1 1 d U . .
H94A H 0.1050 0.7100 0.5261 0.089 Uiso 1 1 calc R . .
H94B H 0.0931 0.7466 0.5518 0.089 Uiso 1 1 calc R . .
C95 C 0.0569(8) 0.6998(7) 0.5760(7) 0.095(6) Uani 1 1 d U . .
H95A H 0.0217 0.7093 0.5858 0.114 Uiso 1 1 calc R . .
H95B H 0.0517 0.6739 0.5667 0.114 Uiso 1 1 calc R . .
C96 C 0.0969(9) 0.7003(8) 0.6099(7) 0.110(7) Uani 1 1 d U . .
H96A H 0.1319 0.6904 0.6000 0.132 Uiso 1 1 calc R . .
H96B H 0.1028 0.7263 0.6185 0.132 Uiso 1 1 calc R . .
C97 C 0.0791(10) 0.6782(9) 0.6446(8) 0.138(11) Uani 1 1 d U . .
H97A H 0.1064 0.6796 0.6660 0.208 Uiso 1 1 calc R . .
H97B H 0.0743 0.6523 0.6364 0.208 Uiso 1 1 calc R . .
H97C H 0.0447 0.6881 0.6547 0.208 Uiso 1 1 calc R . .
C98 C 0.0001(7) 0.7004(6) 0.4951(7) 0.092(5) Uani 1 1 d U . .
H98A H -0.0177 0.6876 0.5179 0.110 Uiso 1 1 calc R . .
H98B H -0.0284 0.7089 0.4763 0.110 Uiso 1 1 calc R . .
C99 C 0.0376(9) 0.6730(9) 0.4732(10) 0.136(9) Uani 1 1 d U . .
H99A H 0.0470 0.6830 0.4463 0.164 Uiso 1 1 calc R . .
H99B H 0.0715 0.6700 0.4888 0.164 Uiso 1 1 calc R . .
C100 C 0.0112(11) 0.6367(9) 0.4685(13) 0.188(12) Uani 1 1 d U . .
H10B H 0.0045 0.6265 0.4958 0.226 Uiso 1 1 calc R . .
H10C H -0.0246 0.6409 0.4559 0.226 Uiso 1 1 calc R . .
C101 C 0.0388(14) 0.6090(11) 0.4456(15) 0.25(2) Uani 1 1 d U . .
H10D H 0.0181 0.5858 0.4462 0.376 Uiso 1 1 calc R . .
H10E H 0.0748 0.6047 0.4572 0.376 Uiso 1 1 calc R . .
H10F H 0.0426 0.6174 0.4176 0.376 Uiso 1 1 calc R . .
N6 N -0.0030(6) 0.4992(3) 0.7739(4) 0.044(4) Uani 0.50 1 d PDU D -3
C102 C -0.0424(7) 0.5015(7) 0.8101(5) 0.046(5) Uani 0.50 1 d PDU D -3
H10G H -0.0689 0.5216 0.8049 0.055 Uiso 0.50 1 calc PR D -3
H10H H -0.0627 0.4779 0.8120 0.055 Uiso 0.50 1 calc PR D -3
C103 C -0.0143(9) 0.5089(12) 0.8500(5) 0.071(8) Uani 0.50 1 d PDU D -3
H10I H 0.0114 0.4885 0.8560 0.085 Uiso 0.50 1 calc PR D -3
H10J H 0.0064 0.5324 0.8484 0.085 Uiso 0.50 1 calc PR D -3
C104 C -0.0558(11) 0.5115(14) 0.8831(6) 0.084(10) Uani 0.50 1 d PDU D -3
H10K H -0.0764 0.4880 0.8849 0.101 Uiso 0.50 1 calc PR D -3
H10L H -0.0816 0.5319 0.8772 0.101 Uiso 0.50 1 calc PR D -3
C105 C -0.0270(14) 0.5191(16) 0.9228(7) 0.079(13) Uani 0.50 1 d PDU D -3
H10S H -0.0536 0.5201 0.9446 0.118 Uiso 0.50 1 calc PR D -3
H10T H -0.0078 0.5429 0.9211 0.118 Uiso 0.50 1 calc PR D -3
H10U H -0.0010 0.4991 0.9281 0.118 Uiso 0.50 1 calc PR D -3
C106 C 0.0274(7) 0.5365(5) 0.7693(7) 0.040(5) Uani 0.50 1 d PDU D -3
H10M H 0.0491 0.5408 0.7939 0.048 Uiso 0.50 1 calc PR D -3
H10N H 0.0528 0.5344 0.7463 0.048 Uiso 0.50 1 calc PR D -3
C107 C -0.0086(9) 0.5700(4) 0.7624(8) 0.046(6) Uani 0.50 1 d PDU D -3
H10O H -0.0284 0.5763 0.7874 0.055 Uiso 0.50 1 calc PR D -3
H10P H -0.0353 0.5647 0.7409 0.055 Uiso 0.50 1 calc PR D -3
C108 C 0.0275(12) 0.6022(5) 0.7500(10) 0.061(7) Uani 0.50 1 d PDU D -3
H10Q H 0.0384 0.5995 0.7214 0.073 Uiso 0.50 1 calc PR D -3
H10R H 0.0606 0.6026 0.7668 0.073 Uiso 0.50 1 calc PR D -3
C109 C -0.004(3) 0.6382(6) 0.756(3) 0.067(17) Uani 0.50 1 d PDU D -3
H10V H 0.0190 0.6593 0.7481 0.101 Uiso 0.50 1 calc PR D -3
H10W H -0.0148 0.6406 0.7839 0.101 Uiso 0.50 1 calc PR D -3
H10X H -0.0362 0.6378 0.7385 0.101 Uiso 0.50 1 calc PR D -3
C110 C 0.0389(7) 0.4682(5) 0.7810(8) 0.051(6) Uani 0.50 1 d PDU D -3
H11B H 0.0679 0.4705 0.7605 0.061 Uiso 0.50 1 calc PR D -3
H11C H 0.0557 0.4721 0.8078 0.061 Uiso 0.50 1 calc PR D -3
C111 C 0.0160(10) 0.4289(5) 0.7793(10) 0.075(8) Uani 0.50 1 d PDU D -3
H11D H 0.0134 0.4203 0.7510 0.090 Uiso 0.50 1 calc PR D -3
H11E H -0.0205 0.4281 0.7915 0.090 Uiso 0.50 1 calc PR D -3
C112 C 0.0556(12) 0.4045(6) 0.8031(9) 0.070(8) Uani 0.50 1 d PDU D -3
H11F H 0.0404 0.3794 0.8072 0.084 Uiso 0.50 1 calc PR D -3
H11G H 0.0906 0.4023 0.7888 0.084 Uiso 0.50 1 calc PR D -3
C113 C 0.0628(13) 0.4245(13) 0.8433(8) 0.102(13) Uani 0.50 1 d PDU D -3
H11N H 0.0882 0.4106 0.8602 0.153 Uiso 0.50 1 calc PR D -3
H11O H 0.0278 0.4263 0.8571 0.153 Uiso 0.50 1 calc PR D -3
H11P H 0.0770 0.4496 0.8385 0.153 Uiso 0.50 1 calc PR D -3
C114 C -0.0352(7) 0.4907(7) 0.7349(5) 0.047(5) Uani 0.50 1 d PDU D -3
H11H H -0.0547 0.4669 0.7385 0.056 Uiso 0.50 1 calc PR D -3
H11I H -0.0628 0.5104 0.7311 0.056 Uiso 0.50 1 calc PR D -3
C115 C -0.0009(9) 0.4882(9) 0.6972(5) 0.057(7) Uani 0.50 1 d PDU D -3
H11J H 0.0304 0.4717 0.7020 0.068 Uiso 0.50 1 calc PR D -3
H11K H 0.0129 0.5132 0.6900 0.068 Uiso 0.50 1 calc PR D -3
C116 C -0.0355(9) 0.4729(9) 0.6631(6) 0.055(7) Uani 0.50 1 d PDU D -3
H11L H -0.0633 0.4913 0.6550 0.066 Uiso 0.50 1 calc PR D -3
H11M H -0.0540 0.4499 0.6717 0.066 Uiso 0.50 1 calc PR D -3
C117 C 0.0025(18) 0.465(2) 0.6279(12) 0.23(3) Uani 0.50 1 d PDU D -3
H11Q H -0.0185 0.4560 0.6048 0.338 Uiso 0.50 1 calc PR D -3
H11R H 0.0288 0.4460 0.6359 0.338 Uiso 0.50 1 calc PR D -3
H11S H 0.0217 0.4878 0.6204 0.338 Uiso 0.50 1 calc PR D -3
N7 N 0.5000 0.4922(5) 0.2500 0.048(3) Uani 1 2 d SU . .
C119 C 0.4539(6) 0.4687(5) 0.2661(5) 0.055(4) Uani 1 1 d U . .
H11T H 0.4243 0.4852 0.2751 0.066 Uiso 1 1 calc R . .
H11U H 0.4397 0.4529 0.2441 0.066 Uiso 1 1 calc R . .
C120 C 0.4714(9) 0.4444(7) 0.3009(7) 0.107(7) Uani 1 1 d U . .
H12B H 0.5037 0.4301 0.2923 0.128 Uiso 1 1 calc R . .
H12C H 0.4827 0.4607 0.3234 0.128 Uiso 1 1 calc R . .
C121 C 0.4326(10) 0.4188(8) 0.3159(10) 0.144(10) Uani 1 1 d U . .
H12D H 0.4242 0.4006 0.2945 0.172 Uiso 1 1 calc R . .
H12E H 0.3988 0.4325 0.3220 0.172 Uiso 1 1 calc R . .
C122 C 0.4502(10) 0.3981(8) 0.3532(9) 0.142(12) Uani 1 1 d U . .
H12J H 0.4215 0.3809 0.3615 0.213 Uiso 1 1 calc R . .
H12K H 0.4573 0.4158 0.3750 0.213 Uiso 1 1 calc R . .
H12L H 0.4833 0.3840 0.3474 0.213 Uiso 1 1 calc R . .
C123 C 0.5229(6) 0.5166(5) 0.2830(5) 0.067(5) Uani 1 1 d U . .
H12F H 0.5412 0.5005 0.3030 0.080 Uiso 1 1 calc R . .
H12G H 0.5506 0.5331 0.2711 0.080 Uiso 1 1 calc R . .
C124 C 0.4818(8) 0.5404(8) 0.3048(9) 0.133(9) Uani 1 1 d U F .
H12H H 0.4548 0.5238 0.3177 0.159 Uiso 1 1 calc R . .
H12I H 0.4624 0.5557 0.2847 0.159 Uiso 1 1 calc R . .
C125 C 0.5051(8) 0.5659(9) 0.3367(10) 0.122(10) Uani 1 1 d U . .
H12S H 0.5451 0.5642 0.3369 0.147 Uiso 0.50 1 calc PR E 4
H12T H 0.4946 0.5919 0.3313 0.147 Uiso 0.50 1 calc PR E 4
H12U H 0.4771 0.5745 0.3559 0.147 Uiso 0.50 1 calc PR E 5
H12V H 0.5349 0.5538 0.3518 0.147 Uiso 0.50 1 calc PR E 5
C126 C 0.484(3) 0.5540(19) 0.3741(19) 0.16(2) Uani 0.50 1 d PU F 4
H12M H 0.4983 0.5695 0.3958 0.241 Uiso 0.50 1 calc PR F 4
H12N H 0.4940 0.5280 0.3788 0.241 Uiso 0.50 1 calc PR F 4
H12O H 0.4443 0.5561 0.3736 0.241 Uiso 0.50 1 calc PR F 4
C127 C 0.524(2) 0.5950(18) 0.312(2) 0.16(2) Uani 0.50 1 d PU F 5
H12P H 0.5413 0.6139 0.3290 0.245 Uiso 0.50 1 calc PR F 5
H12Q H 0.4936 0.6060 0.2975 0.245 Uiso 0.50 1 calc PR F 5
H12R H 0.5505 0.5852 0.2928 0.245 Uiso 0.50 1 calc PR F 5
N8 N 0.4930(16) 0.7960(16) 0.6766(13) 0.28(2) Uani 1 1 d U . .
C128 C 0.4589(18) 0.7922(13) 0.6500(10) 0.173(14) Uani 1 1 d U . .
C129 C 0.4156(15) 0.7905(8) 0.6237(7) 0.143(12) 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'
Zr Zr -4.4810 0.5380 '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 W1 O6 179.4(3) . .
O1 W1 O7 104.3(3) . .
O1 W1 O8 104.3(4) . .
O1 W1 O9 103.8(4) . .
O1 W1 O10 104.0(4) . .
O6 W1 O7 76.2(2) . .
O6 W1 O8 76.2(3) . .
O6 W1 O9 75.7(3) . .
O6 W1 O10 75.6(3) . .
O7 W1 O8 85.4(3) . .
O7 W1 O9 151.9(3) . .
O7 W1 O10 87.1(3) . .
O8 W1 O9 87.4(3) . .
O8 W1 O10 151.8(3) . .
O9 W1 O10 86.6(3) . .
O2 W2 O6 178.4(3) . .
O2 W2 O7 100.8(3) . .
O2 W2 O11 104.6(4) . .
O2 W2 O14 102.6(4) . .
O2 W2 O15 104.2(4) . .
O6 W2 O7 77.8(3) . .
O6 W2 O11 76.0(3) . .
O6 W2 O14 76.6(3) . .
O6 W2 O15 77.2(3) . .
O7 W2 O11 84.8(3) . .
O7 W2 O14 84.7(3) . .
O7 W2 O15 155.0(3) . .
O11 W2 O14 152.2(3) . .
O11 W2 O15 90.2(3) . .
O14 W2 O15 88.6(3) . .
O3 W3 O6 177.9(3) . .
O3 W3 O8 100.6(3) . .
O3 W3 O11 103.1(4) . .
O3 W3 O12 103.4(4) . .
O3 W3 O16 103.8(3) . .
O6 W3 O8 77.7(3) . .
O6 W3 O11 75.7(3) . .
O6 W3 O12 77.7(3) . .
O6 W3 O16 77.9(3) . .
O8 W3 O11 84.4(3) . .
O8 W3 O12 85.2(3) . .
O8 W3 O16 155.6(3) . .
O11 W3 O12 152.9(3) . .
O11 W3 O16 89.9(3) . .
O12 W3 O16 89.3(3) . .
O4 W4 O6 178.0(3) . .
O4 W4 O9 101.1(3) . .
O4 W4 O12 102.8(4) . .
O4 W4 O13 103.2(4) . .
O4 W4 O17 104.0(3) . .
O6 W4 O9 77.0(3) . .
O6 W4 O12 77.7(3) . .
O6 W4 O13 76.1(3) . .
O6 W4 O17 77.9(3) . .
O9 W4 O12 84.7(3) . .
O9 W4 O13 84.8(3) . .
O9 W4 O17 154.9(3) . .
O12 W4 O13 153.4(3) . .
O12 W4 O17 89.7(3) . .
O13 W4 O17 89.5(3) . .
O5 W5 O6 177.5(3) . .
O5 W5 O10 100.2(4) . .
O5 W5 O13 102.6(4) . .
O5 W5 O14 103.1(4) . .
O5 W5 O18 103.6(4) . .
O6 W5 O10 77.4(3) . .
O6 W5 O13 76.3(3) . .
O6 W5 O14 77.7(3) . .
O6 W5 O18 78.8(3) . .
O10 W5 O13 85.4(3) . .
O10 W5 O14 83.8(3) . .
O10 W5 O18 156.2(3) . .
O13 W5 O14 153.5(3) . .
O13 W5 O18 89.9(3) . .
O14 W5 O18 90.3(3) . .
O6 Zr6 O15 72.8(2) . .
O6 Zr6 O16 73.1(3) . .
O6 Zr6 O17 72.8(2) . .
O6 Zr6 O18 73.1(3) . .
O6 Zr6 O19 151.1(3) . .
O6 Zr6 O20 135.4(3) . .
O15 Zr6 O16 87.9(3) . .
O15 Zr6 O17 145.6(3) . .
O15 Zr6 O18 82.9(3) . .
O15 Zr6 O19 125.7(3) . .
O15 Zr6 O20 74.1(3) . .
O16 Zr6 O17 82.9(3) . .
O16 Zr6 O18 146.2(3) . .
O16 Zr6 O19 124.4(3) . .
O16 Zr6 O20 76.7(3) . .
O17 Zr6 O18 86.6(3) . .
O17 Zr6 O19 86.0(3) . .
O17 Zr6 O20 134.5(3) . .
O18 Zr6 O19 86.5(3) . .
O18 Zr6 O20 130.6(3) . .
O19 Zr6 O20 73.5(3) . .
W1 O6 W2 88.4(2) . .
W1 O6 W3 88.5(2) . .
W1 O6 W4 88.6(2) . .
W1 O6 W5 88.8(2) . .
W1 O6 Zr6 179.5(4) . .
W2 O6 W3 90.0(2) . .
W2 O6 W4 176.9(3) . .
W2 O6 W5 90.0(2) . .
W2 O6 Zr6 91.4(2) . .
W3 O6 W4 89.3(2) . .
W3 O6 W5 177.3(3) . .
W3 O6 Zr6 91.1(2) . .
W4 O6 W5 90.6(2) . .
W4 O6 Zr6 91.6(2) . .
W5 O6 Zr6 91.6(2) . .
W1 O7 W2 117.5(3) . .
W1 O8 W3 117.6(4) . .
W1 O9 W4 118.7(4) . .
W1 O10 W5 118.1(4) . .
W2 O11 W3 118.4(4) . .
W3 O12 W4 115.3(3) . .
W4 O13 W5 116.9(4) . .
W2 O14 W5 115.6(4) . .
W2 O15 Zr6 118.4(4) . .
W3 O16 Zr6 117.9(4) . .
W4 O17 Zr6 117.7(3) . .
W5 O18 Zr6 116.5(3) . .
Zr6 O19 C1 143.6(8) . .
Zr6 O20 C7 134.9(8) . .
O19 C1 C2 120.3(13) . .
O19 C1 C6 120.8(10) . .
C2 C1 C6 118.9(12) . .
C1 C2 C3 118.6(16) . .
C2 C3 C4 123.5(16) . .
C3 C4 C5 118.3(15) . .
C4 C5 C6 122.2(16) . .
C1 C6 C5 118.5(13) . .
C1 C6 C7 121.7(11) . .
C5 C6 C7 119.7(13) . .
O20 C7 C6 125.3(12) . .
O21 W7 O26 179.6(4) . .
O21 W7 O27 103.1(4) . .
O21 W7 O28 103.1(3) . .
O21 W7 O29 103.8(4) . .
O21 W7 O30 103.0(4) . .
O26 W7 O27 76.9(3) . .
O26 W7 O28 76.5(2) . .
O26 W7 O29 76.1(3) . .
O26 W7 O30 77.4(3) . .
O27 W7 O28 85.8(3) . .
O27 W7 O29 152.9(3) . .
O27 W7 O30 88.2(3) . .
O28 W7 O29 85.5(3) . .
O28 W7 O30 153.9(3) . .
O29 W7 O30 88.4(3) . .
O22 W8 O26 178.4(3) . .
O22 W8 O27 101.2(4) . .
O22 W8 O31 102.8(4) . .
O22 W8 O34 102.9(4) . .
O22 W8 O35 104.0(4) . .
O26 W8 O27 77.4(3) . .
O26 W8 O31 76.5(3) . .
O26 W8 O34 77.8(3) . .
O26 W8 O35 77.5(3) . .
O27 W8 O31 84.6(3) . .
O27 W8 O34 87.1(3) . .
O27 W8 O35 154.8(3) . .
O31 W8 O34 154.1(3) . .
O31 W8 O35 87.6(3) . .
O34 W8 O35 89.6(4) . .
O23 W9 O26 178.7(3) . .
O23 W9 O28 103.1(3) . .
O23 W9 O31 102.6(3) . .
O23 W9 O32 104.5(3) . .
O23 W9 O36 103.1(3) . .
O26 W9 O28 76.4(2) . .
O26 W9 O31 76.1(3) . .
O26 W9 O32 76.7(3) . .
O26 W9 O36 77.4(3) . .
O28 W9 O31 85.6(3) . .
O28 W9 O32 85.8(3) . .
O28 W9 O36 153.8(3) . .
O31 W9 O32 152.7(3) . .
O31 W9 O36 88.4(3) . .
O32 W9 O36 88.0(3) . .
O24 W10 O26 177.3(3) . .
O24 W10 O29 101.3(4) . .
O24 W10 O32 101.6(4) . .
O24 W10 O33 104.0(4) . .
O24 W10 O37 104.3(4) . .
O26 W10 O29 76.4(3) . .
O26 W10 O32 76.9(3) . .
O26 W10 O33 77.6(3) . .
O26 W10 O37 77.9(3) . .
O29 W10 O32 85.1(3) . .
O29 W10 O33 88.5(4) . .
O29 W10 O37 154.0(3) . .
O32 W10 O33 154.4(3) . .
O32 W10 O37 85.7(3) . .
O33 W10 O37 89.4(4) . .
O25 W11 O26 173.0(6) . .
O25 W11 O30 96.4(6) . .
O25 W11 O33 106.4(6) . .
O25 W11 O34 102.9(6) . .
O25 W11 O38 111.6(6) . .
O26 W11 O30 76.6(3) . .
O26 W11 O33 74.4(3) . .
O26 W11 O34 76.3(3) . .
O26 W11 O38 75.4(3) . .
O30 W11 O33 88.1(3) . .
O30 W11 O34 86.9(3) . .
O30 W11 O38 151.9(3) . .
O33 W11 O34 150.7(3) . .
O33 W11 O38 82.8(4) . .
O34 W11 O38 88.2(4) . .
O26 Zr12 O35 73.2(3) . .
O26 Zr12 O36 75.0(2) . .
O26 Zr12 O37 74.5(3) . .
O26 Zr12 O38 75.4(3) . .
O26 Zr12 O39 148.8(5) . .
O26 Zr12 O40 136.1(4) . .
O35 Zr12 O36 85.9(3) . .
O35 Zr12 O37 147.7(3) . .
O35 Zr12 O38 85.7(4) . .
O35 Zr12 O39 77.3(6) . .
O35 Zr12 O40 134.7(5) . .
O36 Zr12 O37 84.7(3) . .
O36 Zr12 O38 150.4(3) . .
O36 Zr12 O39 93.0(6) . .
O36 Zr12 O40 129.1(5) . .
O37 Zr12 O38 87.5(3) . .
O37 Zr12 O39 134.1(6) . .
O37 Zr12 O40 72.8(5) . .
O38 Zr12 O39 112.5(6) . .
O38 Zr12 O40 74.7(5) . .
O39 Zr12 O40 73.6(6) . .
W7 O26 W8 89.6(2) . .
W7 O26 W9 89.5(2) . .
W7 O26 W10 89.7(2) . .
W7 O26 W11 88.3(2) . .
W7 O26 Zr12 178.2(3) . .
W8 O26 W9 89.9(2) . .
W8 O26 W10 179.0(3) . .
W8 O26 W11 89.6(2) . .
W8 O26 Zr12 91.0(2) . .
W9 O26 W10 89.4(2) . .
W9 O26 W11 177.7(3) . .
W9 O26 Zr12 88.8(2) . .
W10 O26 W11 91.2(2) . .
W10 O26 Zr12 89.6(2) . .
W11 O26 Zr12 93.4(2) . .
W7 O27 W8 116.1(4) . .
W7 O28 W9 117.6(3) . .
W7 O29 W10 117.8(4) . .
W7 O30 W11 117.7(4) . .
W8 O31 W9 117.5(3) . .
W9 O32 W10 117.1(3) . .
W10 O33 W11 116.7(4) . .
W8 O34 W11 116.4(4) . .
W8 O35 Zr12 118.3(4) . .
W9 O36 Zr12 118.7(3) . .
W10 O37 Zr12 118.0(4) . .
W11 O38 Zr12 115.8(4) . .
Zr12 O39 C8 144.8(18) . .
Zr12 O40 C14 130.9(15) . .
O39 C8 C9 125(2) . .
O39 C8 C13 121(2) . .
C9 C8 C13 113(2) . .
C8 C9 C10 132(3) . .
C9 C10 C11 115(3) . .
C10 C11 C12 118(2) . .
C11 C12 C13 118(3) . .
C8 C13 C12 123(2) . .
C8 C13 C14 120(2) . .
C12 C13 C14 116(2) . .
O40 C14 C13 127(2) . .
O42 C15 C16 122(3) . .
O42 C15 C20 120(2) . .
C16 C15 C20 119(3) . .
C15 C16 C17 123(3) . .
C16 C17 C18 120(3) . .
C17 C18 C19 120(3) . .
C18 C19 C20 122(4) . .
C15 C20 C19 116(3) . .
C15 C20 C21 120(2) . .
C19 C20 C21 124(3) . .
O43 C21 C20 128(3) . .
C22 N1 C26 105.9(9) . .
C22 N1 C30 109.9(11) . .
C22 N1 C34 113.2(12) . .
C26 N1 C30 110.1(10) . .
C26 N1 C34 110.4(11) . .
C30 N1 C34 107.3(9) . .
N1 C22 C23 115.7(11) . .
C22 C23 C24 111.3(12) . .
C23 C24 C25 114.5(14) . .
N1 C26 C27 116.8(10) . .
C26 C27 C28 110.2(11) . .
C27 C28 C29 115.7(17) . .
N1 C30 C31 117.5(10) . .
C30 C31 C32 111.2(12) . .
C31 C32 C33 114.7(15) . .
N1 C34 C35 115.4(12) . .
C34 C35 C36 109.7(14) . .
C35 C36 C37 112(2) . .
C38 N2 C42 111.0(10) . .
C38 N2 C46 107.0(8) . .
C38 N2 C50 110.1(10) . .
C42 N2 C46 111.2(10) . .
C42 N2 C50 107.7(10) . .
C46 N2 C50 109.9(10) . .
N2 C38 C39 116.2(9) . .
C38 C39 C40 112.1(11) . .
C39 C40 C41 112.9(13) . .
N2 C42 C43 115.8(12) . .
C42 C43 C44 118.2(17) . .
C43 C44 C45 124.3(19) . .
N2 C46 C47 115.7(9) . .
C46 C47 C48 108.9(11) . .
C47 C48 C49 113.2(13) . .
N2 C50 C51 116.4(12) . .
C50 C51 C52 121.2(17) . .
C51 C52 C53 120(2) . .
C54 N3 C58 106.4(9) . .
C54 N3 C62 110.5(11) . .
C54 N3 C66 110.6(10) . .
C58 N3 C62 111.5(10) . .
C58 N3 C66 110.9(11) . .
C62 N3 C66 107.0(9) . .
N3 C54 C55 114.2(10) . .
C54 C55 C56 109.4(12) . .
C55 C56 C57 112.8(14) . .
N3 C58 C59 115.0(10) . .
C58 C59 C60 108.9(12) . .
C59 C60 C61 114.6(16) . .
N3 C62 C63 116.6(10) . .
C62 C63 C64 108.6(12) . .
C63 C64 C65 111.9(14) . .
N3 C66 C67 115.2(11) . .
C66 C67 C68 112.8(13) . .
C67 C68 C69A 122.1(19) . .
C67 C68 C69B 103(2) . .
C69A C68 C69B 77(3) . .
C70 N4 C74 108.6(10) . .
C70 N4 C78 111.7(11) . .
C70 N4 C82 106.1(9) . .
C74 N4 C78 107.0(9) . .
C74 N4 C82 110.9(10) . .
C78 N4 C82 112.6(11) . .
N4 C70 C71 115.6(10) . .
C70 C71 C72 110.2(12) . .
C71 C72 C73 120.0(18) . .
N4 C74 C75 115.2(10) . .
C74 C75 C76 107.7(11) . .
C75 C76 C77 112.8(15) . .
N4 C78 C79 114.4(11) . .
C78 C79 C80 110.9(14) . .
C79 C80 C81 114.0(19) . .
N4 C82 C83 114.7(11) . .
C82 C83 C84 108.8(12) . .
C83 C84 C85 112.4(16) . .
C86 N5 C90 112.0(16) . .
C86 N5 C94 109.9(14) . .
C86 N5 C98 106.1(12) . .
C90 N5 C94 106.0(12) . .
C90 N5 C98 110.4(16) . .
C94 N5 C98 112.5(16) . .
N5 C86 C87 115.4(13) . .
C86 C87 C88 112.5(13) . .
C87 C88 C89 112.5(16) . .
N5 C90 C91 115.6(14) . .
C90 C91 C92 109.8(18) . .
C91 C92 C93 103(2) . .
N5 C94 C95 113.9(14) . .
C94 C95 C96 110.8(18) . .
C95 C96 C97 113(2) . .
N5 C98 C99 111.6(16) . .
C98 C99 C100 111(2) . .
C99 C100 C101 118(3) . .
C102 N6 C106 109.5(9) . .
C102 N6 C110 110.1(9) . .
C102 N6 C114 109.5(9) . .
C106 N6 C110 108.6(9) . .
C106 N6 C114 109.8(9) . .
C110 N6 C114 109.4(9) . .
N6 C102 C103 113.5(12) . .
C102 C103 C104 109.6(16) . .
C103 C104 C105 108.8(16) . .
N6 C106 C107 115.1(11) . .
C106 C107 C108 107.7(14) . .
C107 C108 C109 108.4(17) . .
N6 C110 C111 114.5(12) . .
C110 C111 C112 106.0(13) . .
C111 C112 C113 104.7(14) . .
N6 C114 C115 114.3(12) . .
C114 C115 C116 108.7(14) . .
C115 C116 C117 106.9(16) . .
C119 N7 C119 112.2(17) . 3_655
C119 N7 C123 110.4(9) . .
C119 N7 C123 107.4(8) 3_655 .
C119 N7 C123 110.4(9) 3_655 3_655
C119 N7 C123 107.4(8) . 3_655
C123 N7 C123 109.0(19) . 3_655
N7 C119 C120 112.2(12) . .
C119 C120 C121 116.7(17) . .
C120 C121 C122 114(2) . .
N7 C123 C124 115.1(13) . .
C123 C124 C125 114.9(17) . .
C124 C125 C126 107(3) . .
C124 C125 C127 100(4) . .
C126 C125 C127 149(4) . .
N8 C128 C129 172(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.717(7) .
W1 O6 2.435(6) .
W1 O7 1.916(7) .
W1 O8 1.919(8) .
W1 O9 1.900(7) .
W1 O10 1.899(8) .
W2 O2 1.714(7) .
W2 O6 2.330(6) .
W2 O7 1.971(7) .
W2 O11 1.914(8) .
W2 O14 1.953(8) .
W2 O15 1.855(7) .
W3 O3 1.710(8) .
W3 O6 2.335(7) .
W3 O8 1.971(7) .
W3 O11 1.926(8) .
W3 O12 1.940(7) .
W3 O16 1.845(7) .
W4 O4 1.717(8) .
W4 O6 2.332(6) .
W4 O9 1.970(7) .
W4 O12 1.941(7) .
W4 O13 1.926(7) .
W4 O17 1.846(7) .
W5 O5 1.722(8) .
W5 O6 2.309(7) .
W5 O10 1.973(7) .
W5 O13 1.945(8) .
W5 O14 1.924(8) .
W5 O18 1.851(7) .
Zr6 O6 2.368(7) .
Zr6 O15 2.058(7) .
Zr6 O16 2.072(7) .
Zr6 O17 2.086(7) .
Zr6 O18 2.090(8) .
Zr6 O19 2.095(7) .
Zr6 O20 2.331(8) .
O19 C1 1.313(13) .
O20 C7 1.242(14) .
C1 C2 1.407(17) .
C1 C6 1.437(19) .
C2 C3 1.37(2) .
C3 C4 1.40(3) .
C4 C5 1.34(2) .
C5 C6 1.415(17) .
C6 C7 1.402(18) .
W7 O21 1.704(8) .
W7 O26 2.357(7) .
W7 O27 1.930(7) .
W7 O28 1.936(7) .
W7 O29 1.930(8) .
W7 O30 1.877(7) .
W8 O22 1.714(8) .
W8 O26 2.321(6) .
W8 O27 1.955(7) .
W8 O31 1.945(7) .
W8 O34 1.905(7) .
W8 O35 1.875(8) .
W9 O23 1.721(7) .
W9 O26 2.354(7) .
W9 O28 1.943(7) .
W9 O31 1.919(7) .
W9 O32 1.929(7) .
W9 O36 1.879(7) .
W10 O24 1.720(8) .
W10 O26 2.338(6) .
W10 O29 1.939(8) .
W10 O32 1.938(7) .
W10 O33 1.876(8) .
W10 O37 1.874(8) .
W11 O25 1.697(15) .
W11 O26 2.340(7) .
W11 O30 1.945(7) .
W11 O33 2.047(9) .
W11 O34 1.959(7) .
W11 O38 2.056(12) .
Zr12 O26 2.383(7) .
Zr12 O35 2.034(8) .
Zr12 O36 1.974(7) .
Zr12 O37 2.006(7) .
Zr12 O38 2.000(11) .
Zr12 O39 2.083(17) .
Zr12 O40 2.352(14) .
O39 C8 1.27(3) .
O40 C14 1.27(3) .
O42 C15 1.32(3) .
O43 C21 1.24(3) .
C8 C9 1.47(3) .
C8 C13 1.45(3) .
C9 C10 1.12(4) .
C10 C11 1.69(5) .
C11 C12 1.38(4) .
C12 C13 1.43(3) .
C13 C14 1.41(3) .
C15 C16 1.37(4) .
C15 C20 1.44(4) .
C16 C17 1.39(4) .
C17 C18 1.35(6) .
C18 C19 1.37(6) .
C19 C20 1.44(4) .
C20 C21 1.37(4) .
N1 C22 1.516(16) .
N1 C26 1.513(16) .
N1 C30 1.505(16) .
N1 C34 1.488(17) .
C22 C23 1.499(19) .
C23 C24 1.57(2) .
C24 C25 1.47(2) .
C26 C27 1.532(16) .
C27 C28 1.54(2) .
C28 C29 1.44(2) .
C30 C31 1.528(19) .
C31 C32 1.53(2) .
C32 C33 1.47(2) .
C34 C35 1.52(2) .
C35 C36 1.53(2) .
C36 C37 1.38(3) .
N2 C38 1.510(15) .
N2 C42 1.519(16) .
N2 C46 1.534(15) .
N2 C50 1.531(16) .
C38 C39 1.503(17) .
C39 C40 1.503(18) .
C40 C41 1.51(2) .
C42 C43 1.51(2) .
C43 C44 1.37(2) .
C44 C45 1.44(3) .
C46 C47 1.513(17) .
C47 C48 1.511(19) .
C48 C49 1.51(2) .
C50 C51 1.50(2) .
C51 C52 1.30(3) .
C52 C53 1.51(3) .
N3 C54 1.535(16) .
N3 C58 1.519(16) .
N3 C62 1.535(18) .
N3 C66 1.495(17) .
C54 C55 1.524(19) .
C55 C56 1.55(2) .
C56 C57 1.47(2) .
C58 C59 1.531(18) .
C59 C60 1.49(2) .
C60 C61 1.52(3) .
C62 C63 1.53(2) .
C63 C64 1.51(2) .
C64 C65 1.52(2) .
C66 C67 1.53(2) .
C67 C68 1.55(2) .
C68 C69A 1.50(4) .
C68 C69B 1.30(4) .
N4 C70 1.516(16) .
N4 C74 1.541(16) .
N4 C78 1.499(17) .
N4 C82 1.506(16) .
C70 C71 1.543(18) .
C71 C72 1.49(2) .
C72 C73 1.43(3) .
C74 C75 1.517(18) .
C75 C76 1.51(2) .
C76 C77 1.53(2) .
C78 C79 1.500(19) .
C79 C80 1.52(3) .
C80 C81 1.53(3) .
C82 C83 1.519(19) .
C83 C84 1.53(2) .
C84 C85 1.53(2) .
N5 C86 1.49(2) .
N5 C90 1.52(2) .
N5 C94 1.53(2) .
N5 C98 1.55(3) .
C86 C87 1.48(2) .
C87 C88 1.55(3) .
C88 C89 1.46(2) .
C90 C91 1.52(3) .
C91 C92 1.51(3) .
C92 C93 1.48(4) .
C94 C95 1.53(3) .
C95 C96 1.49(3) .
C96 C97 1.47(3) .
C98 C99 1.54(3) .
C99 C100 1.47(4) .
C100 C101 1.43(4) .
N6 C102 1.549(16) .
N6 C106 1.548(16) .
N6 C110 1.539(16) .
N6 C114 1.548(16) .
C102 C103 1.520(16) .
C103 C104 1.505(17) .
C104 C105 1.521(17) .
C106 C107 1.516(15) .
C107 C108 1.519(16) .
C108 C109 1.522(18) .
C110 C111 1.525(16) .
C111 C112 1.534(16) .
C112 C113 1.528(17) .
C114 C115 1.513(15) .
C115 C116 1.523(16) .
C116 C117 1.525(18) .
N7 C119 1.515(17) .
N7 C119 1.515(17) 3_655
N7 C123 1.513(18) .
N7 C123 1.513(18) 3_655
C119 C120 1.51(2) .
C120 C121 1.42(3) .
C121 C122 1.51(3) .
C123 C124 1.51(2) .
C124 C125 1.51(3) .
C125 C126 1.41(7) .
C125 C127 1.41(7) .
N8 C128 1.23(4) .
C128 C129 1.38(5) .
