#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:36:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179022 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122009.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_4122009
loop_
_publ_author_name
'Carrasco, Mario'
'Mendoza, Irene'
'Faust, Michelle'
'López-Serrano, Joaquín'
'Peloso, Riccardo'
'Rodríguez, Amor'
'Alvarez, Eleuterio'
'Maya, Celia'
'Power, Philip P.'
'Carmona, Ernesto'
_publ_section_title
;
 Terphenyl complexes of molybdenum and tungsten with quadruple metal-metal
 bonds and bridging carboxylate ligands.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9173
_journal_page_last               9180
_journal_paper_doi               10.1021/ja503750a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C48 H42 F6 O4 W2'
_chemical_formula_sum            'C48 H42 F6 O4 W2'
_chemical_formula_weight         1164.52
_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                98.8710(10)
_cell_angle_beta                 90.0050(10)
_cell_angle_gamma                92.8740(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6961(6)
_cell_length_b                   12.2227(7)
_cell_length_c                   33.5128(19)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.62
_cell_volume                     4323.3(4)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            60186
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.386
_exptl_absorpt_correction_T_max  0.4218
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         15400
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+22.2849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                13603
_reflns_number_total             15400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503750a_si_001.cif
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4122003--4122009.cif.
;
_cod_database_code               4122009
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.440061(19) 0.671728(18) 0.220896(7) 0.02145(5) Uani 1 1 d . . .
W2 W 0.505652(19) 0.796991(19) 0.272427(7) 0.02277(5) Uani 1 1 d . . .
O1 O 0.4563(3) 0.7906(3) 0.18220(12) 0.0273(9) Uani 1 1 d . . .
O2 O 0.5176(4) 0.9186(3) 0.23475(13) 0.0303(10) Uani 1 1 d . . .
O3 O 0.4287(4) 0.5505(3) 0.25870(13) 0.0306(10) Uani 1 1 d . . .
O4 O 0.4944(4) 0.6784(4) 0.31071(13) 0.0320(10) Uani 1 1 d . . .
C1 C 0.6188(5) 0.6210(4) 0.19680(18) 0.0227(12) Uani 1 1 d . . .
C2 C 0.6186(5) 0.5542(5) 0.15855(18) 0.0229(12) Uani 1 1 d . . .
C3 C 0.7305(5) 0.5347(5) 0.13747(19) 0.0288(14) Uani 1 1 d . . .
H3 H 0.7282 0.4903 0.1116 0.035 Uiso 1 1 calc R . .
C4 C 0.8438(5) 0.5787(5) 0.15375(19) 0.0307(14) Uani 1 1 d . . .
H4 H 0.9185 0.5684 0.1386 0.037 Uiso 1 1 calc R . .
C5 C 0.8474(5) 0.6386(5) 0.1927(2) 0.0307(14) Uani 1 1 d . . .
H5 H 0.9255 0.6656 0.2048 0.037 Uiso 1 1 calc R . .
C6 C 0.7377(5) 0.6587(5) 0.21379(18) 0.0248(13) Uani 1 1 d . . .
C7 C 0.5016(5) 0.4935(5) 0.13980(17) 0.0229(12) Uani 1 1 d . . .
C8 C 0.4389(5) 0.5299(5) 0.10778(18) 0.0266(13) Uani 1 1 d . . .
C9 C 0.3386(5) 0.4633(5) 0.08889(19) 0.0280(13) Uani 1 1 d . . .
H9 H 0.2951 0.4873 0.0674 0.034 Uiso 1 1 calc R . .
C10 C 0.3018(5) 0.3639(5) 0.10081(19) 0.0316(15) Uani 1 1 d . . .
H10 H 0.2334 0.3202 0.0877 0.038 Uiso 1 1 calc R . .
C11 C 0.3652(5) 0.3277(5) 0.13224(19) 0.0299(14) Uani 1 1 d . . .
H11 H 0.3398 0.2591 0.1405 0.036 Uiso 1 1 calc R . .
C12 C 0.4654(5) 0.3912(5) 0.15172(18) 0.0265(13) Uani 1 1 d . . .
C13 C 0.4792(6) 0.6352(5) 0.0926(2) 0.0355(15) Uani 1 1 d . . .
H13A H 0.5020 0.6926 0.1156 0.053 Uiso 1 1 calc R . .
H13B H 0.4102 0.6596 0.0775 0.053 Uiso 1 1 calc R . .
H13C H 0.5516 0.6222 0.0749 0.053 Uiso 1 1 calc R . .
C14 C 0.5355(6) 0.3472(5) 0.1848(2) 0.0357(15) Uani 1 1 d . . .
H14A H 0.5209 0.3934 0.2108 0.054 Uiso 1 1 calc R . .
H14B H 0.6253 0.3492 0.1790 0.054 Uiso 1 1 calc R . .
H14C H 0.5056 0.2707 0.1859 0.054 Uiso 1 1 calc R . .
C15 C 0.7449(5) 0.7158(5) 0.25650(18) 0.0261(13) Uani 1 1 d . . .
C16 C 0.7616(5) 0.6511(5) 0.2875(2) 0.0351(15) Uani 1 1 d . . .
C17 C 0.7752(6) 0.7029(7) 0.3272(2) 0.0464(19) Uani 1 1 d . . .
H17 H 0.7899 0.6603 0.3480 0.056 Uiso 1 1 calc R . .
C18 C 0.7675(6) 0.8163(7) 0.3365(2) 0.049(2) Uani 1 1 d . . .
H18 H 0.7703 0.8503 0.3640 0.059 Uiso 1 1 calc R . .
C19 C 0.7556(6) 0.8812(6) 0.3066(2) 0.0398(17) Uani 1 1 d . . .
H19 H 0.7498 0.9591 0.3137 0.048 Uiso 1 1 calc R . .
C20 C 0.7520(5) 0.8329(5) 0.26555(19) 0.0301(14) Uani 1 1 d . . .
C21 C 0.7695(7) 0.5271(6) 0.2769(2) 0.052(2) Uani 1 1 d . . .
H21A H 0.8449 0.5104 0.2610 0.078 Uiso 1 1 calc R . .
H21B H 0.6954 0.4960 0.2611 0.078 Uiso 1 1 calc R . .
H21C H 0.7733 0.4943 0.3018 0.078 Uiso 1 1 calc R . .
C22 C 0.7806(6) 0.9015(5) 0.2331(2) 0.0375(16) Uani 1 1 d . . .
H22A H 0.7489 0.9756 0.2409 0.056 Uiso 1 1 calc R . .
H22B H 0.7404 0.8660 0.2078 0.056 Uiso 1 1 calc R . .
H22C H 0.8714 0.9080 0.2293 0.056 Uiso 1 1 calc R . .
C23 C 0.3262(5) 0.8493(5) 0.29501(19) 0.0302(14) Uani 1 1 d . . .
C24 C 0.3290(6) 0.9330(5) 0.3292(2) 0.0374(16) Uani 1 1 d . . .
C25 C 0.2171(6) 0.9699(6) 0.3477(2) 0.050(2) Uani 1 1 d . . .
H25 H 0.2207 1.0257 0.3709 0.060 Uiso 1 1 calc R . .
C26 C 0.1033(6) 0.9259(6) 0.3327(2) 0.051(2) Uani 1 1 d . . .
H26 H 0.0286 0.9525 0.3451 0.061 Uiso 1 1 calc R . .
C27 C 0.0967(6) 0.8425(6) 0.2992(2) 0.0435(18) Uani 1 1 d . . .
H27 H 0.0177 0.8117 0.2890 0.052 Uiso 1 1 calc R . .
C28 C 0.2068(5) 0.8046(5) 0.28089(19) 0.0297(14) Uani 1 1 d . . .
C29 C 0.4488(6) 0.9888(6) 0.3472(2) 0.046(2) Uani 1 1 d . . .
C30 C 0.4970(6) 1.0851(6) 0.3332(3) 0.059(3) Uani 1 1 d . . .
C31 C 0.6037(7) 1.1427(7) 0.3524(3) 0.079(3) Uani 1 1 d . . .
H31 H 0.6371 1.2074 0.3429 0.095 Uiso 1 1 calc R . .
C32 C 0.6584(8) 1.1082(8) 0.3834(4) 0.093(4) Uani 1 1 d . . .
H32 H 0.7302 1.1484 0.3958 0.112 Uiso 1 1 calc R . .
C33 C 0.6126(8) 1.0152(9) 0.3978(3) 0.081(4) Uani 1 1 d . . .
H33 H 0.6537 0.9923 0.4200 0.098 Uiso 1 1 calc R . .
C34 C 0.5048(7) 0.9518(7) 0.3804(3) 0.061(3) Uani 1 1 d . . .
C35 C 0.4337(8) 1.1306(6) 0.3004(3) 0.069(3) Uani 1 1 d . . .
H35A H 0.4033 1.0695 0.2797 0.104 Uiso 1 1 calc R . .
H35B H 0.4931 1.1795 0.2884 0.104 Uiso 1 1 calc R . .
H35C H 0.3628 1.1729 0.3116 0.104 Uiso 1 1 calc R . .
C36 C 0.4549(9) 0.8536(8) 0.3964(3) 0.075(3) Uani 1 1 d . . .
H36A H 0.3713 0.8673 0.4074 0.113 Uiso 1 1 calc R . .
H36B H 0.5105 0.8378 0.4178 0.113 Uiso 1 1 calc R . .
H36C H 0.4496 0.7899 0.3747 0.113 Uiso 1 1 calc R . .
C37 C 0.1958(5) 0.7108(5) 0.24635(19) 0.0295(14) Uani 1 1 d . . .
C38 C 0.1632(6) 0.6020(6) 0.2537(2) 0.0387(16) Uani 1 1 d . . .
C39 C 0.1480(6) 0.5164(6) 0.2210(2) 0.0432(18) Uani 1 1 d . . .
H39 H 0.1231 0.4438 0.2257 0.052 Uiso 1 1 calc R . .
C40 C 0.1684(6) 0.5356(6) 0.1825(2) 0.0428(19) Uani 1 1 d . . .
H40 H 0.1645 0.4752 0.1609 0.051 Uiso 1 1 calc R . .
C41 C 0.1947(6) 0.6417(6) 0.1745(2) 0.0413(17) Uani 1 1 d . . .
H41 H 0.2069 0.6539 0.1474 0.050 Uiso 1 1 calc R . .
C42 C 0.2034(5) 0.7321(5) 0.2063(2) 0.0326(15) Uani 1 1 d . . .
C43 C 0.1382(7) 0.5799(7) 0.2956(2) 0.054(2) Uani 1 1 d . . .
H43A H 0.0585 0.6107 0.3049 0.081 Uiso 1 1 calc R . .
H43B H 0.2059 0.6146 0.3136 0.081 Uiso 1 1 calc R . .
H43C H 0.1335 0.4997 0.2958 0.081 Uiso 1 1 calc R . .
C44 C 0.2000(6) 0.8486(6) 0.1971(2) 0.0460(18) Uani 1 1 d . . .
H44A H 0.2274 0.8504 0.1693 0.069 Uiso 1 1 calc R . .
H44B H 0.2560 0.8978 0.2158 0.069 Uiso 1 1 calc R . .
H44C H 0.1144 0.8735 0.2003 0.069 Uiso 1 1 calc R . .
C45 C 0.4921(5) 0.8877(5) 0.1979(2) 0.0311(14) Uani 1 1 d . A .
C46 C 0.5070(6) 0.9740(6) 0.1699(2) 0.0490(19) Uani 1 1 d D . .
F1A F 0.4722(13) 0.9335(8) 0.1328(3) 0.088(5) Uani 0.50 1 d PDU A 1
F2A F 0.6163(8) 1.0186(13) 0.1682(4) 0.110(9) Uani 0.50 1 d PDU A 1
F3A F 0.4317(11) 1.0542(8) 0.1803(3) 0.086(6) Uani 0.50 1 d PDU A 1
F1B F 0.5817(11) 1.0575(8) 0.1862(4) 0.094(7) Uani 0.50 1 d PDU A 2
F2B F 0.4058(9) 1.0173(12) 0.1618(4) 0.119(9) Uani 0.50 1 d PDU A 2
F3B F 0.5608(16) 0.9359(9) 0.1367(4) 0.127(9) Uani 0.50 1 d PDU A 2
C47 C 0.4582(6) 0.5803(5) 0.2954(2) 0.0354(15) Uani 1 1 d . B .
C48 C 0.4501(7) 0.4941(7) 0.3234(2) 0.058(2) Uani 1 1 d D . .
F4A F 0.3806(10) 0.4037(9) 0.3072(3) 0.084 Uani 0.50 1 d PDU B 1
F5A F 0.3880(8) 0.5316(8) 0.3566(3) 0.064 Uani 0.50 1 d PDU B 1
F6A F 0.5580(8) 0.4663(9) 0.3341(3) 0.082 Uani 0.50 1 d PDU B 1
F4B F 0.5042(11) 0.5304(10) 0.3591(3) 0.092 Uani 0.50 1 d PDU B 2
F5B F 0.5167(8) 0.4077(7) 0.3103(3) 0.063 Uani 0.50 1 d PDU B 2
F6B F 0.3406(8) 0.4496(10) 0.3293(4) 0.086 Uani 0.50 1 d PDU B 2
W3 W 0.936860(18) 0.070029(18) 0.005655(6) 0.01756(5) Uani 1 1 d . . .
F7 F 1.3249(5) 0.2864(4) 0.00123(14) 0.0708(15) Uani 1 1 d U . .
F8 F 1.2453(4) 0.2821(4) -0.05625(15) 0.0625(13) Uani 1 1 d U . .
F9 F 1.3810(4) 0.1674(4) -0.0476(2) 0.088(2) Uani 1 1 d U . .
O5 O 1.0786(3) 0.1788(3) -0.00952(11) 0.0227(8) Uani 1 1 d . . .
O6 O 0.7944(3) -0.0367(3) 0.02240(11) 0.0225(8) Uani 1 1 d . . .
C49 C 0.9788(5) 0.1300(4) 0.06823(16) 0.0198(11) Uani 1 1 d . . .
C50 C 0.9289(5) 0.2308(5) 0.08556(16) 0.0201(11) Uani 1 1 d . . .
C51 C 0.9590(5) 0.2806(5) 0.12540(17) 0.0252(13) Uani 1 1 d . . .
H51 H 0.9221 0.3475 0.1366 0.030 Uiso 1 1 calc R . .
C52 C 1.0423(6) 0.2322(5) 0.14832(17) 0.0288(13) Uani 1 1 d . . .
H52 H 1.0661 0.2675 0.1747 0.035 Uiso 1 1 calc R . .
C53 C 1.0899(5) 0.1324(5) 0.13238(18) 0.0281(13) Uani 1 1 d . . .
H53 H 1.1456 0.0981 0.1481 0.034 Uiso 1 1 calc R . .
C54 C 1.0576(5) 0.0812(5) 0.09350(17) 0.0226(12) Uani 1 1 d . . .
C55 C 0.8330(5) 0.2873(5) 0.06385(17) 0.0232(12) Uani 1 1 d . . .
C56 C 0.8677(6) 0.3798(5) 0.04613(18) 0.0295(14) Uani 1 1 d . . .
C57 C 0.7757(7) 0.4343(6) 0.02815(19) 0.0385(16) Uani 1 1 d . . .
H57 H 0.7991 0.4969 0.0157 0.046 Uiso 1 1 calc R . .
C58 C 0.6519(6) 0.3983(6) 0.0284(2) 0.0433(19) Uani 1 1 d . . .
H58 H 0.5905 0.4356 0.0159 0.052 Uiso 1 1 calc R . .
C59 C 0.6162(6) 0.3072(6) 0.0469(2) 0.0386(17) Uani 1 1 d . . .
H59 H 0.5305 0.2831 0.0472 0.046 Uiso 1 1 calc R . .
C60 C 0.7064(5) 0.2507(5) 0.06514(18) 0.0278(13) Uani 1 1 d . . .
C61 C 1.0023(6) 0.4253(5) 0.0471(2) 0.0343(15) Uani 1 1 d . . .
H61A H 1.0328 0.4400 0.0750 0.051 Uiso 1 1 calc R . .
H61B H 1.0068 0.4944 0.0355 0.051 Uiso 1 1 calc R . .
H61C H 1.0542 0.3710 0.0312 0.051 Uiso 1 1 calc R . .
C62 C 0.6633(6) 0.1581(6) 0.0876(2) 0.0416(17) Uani 1 1 d . . .
H62A H 0.6795 0.0867 0.0713 0.062 Uiso 1 1 calc R . .
H62B H 0.5734 0.1622 0.0929 0.062 Uiso 1 1 calc R . .
H62C H 0.7091 0.1654 0.1133 0.062 Uiso 1 1 calc R . .
C63 C 1.0972(5) -0.0345(5) 0.08008(17) 0.0242(12) Uani 1 1 d . . .
C64 C 1.0266(5) -0.1226(5) 0.09324(17) 0.0262(13) Uani 1 1 d . . .
C65 C 1.0649(7) -0.2301(5) 0.08227(19) 0.0370(16) Uani 1 1 d . . .
H65 H 1.0197 -0.2900 0.0916 0.044 Uiso 1 1 calc R . .
C66 C 1.1683(7) -0.2509(6) 0.05787(19) 0.0399(17) Uani 1 1 d . . .
H66 H 1.1893 -0.3251 0.0489 0.048 Uiso 1 1 calc R . .
C67 C 1.2402(6) -0.1652(5) 0.04667(19) 0.0357(16) Uani 1 1 d . . .
H67 H 1.3114 -0.1811 0.0302 0.043 Uiso 1 1 calc R . .
C68 C 1.2112(5) -0.0537(5) 0.05894(18) 0.0295(14) Uani 1 1 d . . .
C69 C 0.9138(6) -0.1017(6) 0.1193(2) 0.0373(15) Uani 1 1 d . . .
H69A H 0.8723 -0.1727 0.1231 0.056 Uiso 1 1 calc R . .
H69B H 0.8556 -0.0586 0.1062 0.056 Uiso 1 1 calc R . .
H69C H 0.9397 -0.0602 0.1456 0.056 Uiso 1 1 calc R . .
C70 C 1.3075(6) 0.0398(6) 0.05728(19) 0.0364(16) Uani 1 1 d . . .
H70A H 1.3585 0.0512 0.0820 0.055 Uiso 1 1 calc R . .
H70B H 1.2652 0.1078 0.0549 0.055 Uiso 1 1 calc R . .
H70C H 1.3614 0.0212 0.0338 0.055 Uiso 1 1 calc R . .
C71 C 1.1826(5) 0.1379(5) -0.02030(17) 0.0233(12) Uani 1 1 d . . .
C72 C 1.2858(6) 0.2167(5) -0.0307(2) 0.0329(14) Uani 1 1 d . . .
W4 W 0.04696(2) 0.42109(2) 0.495147(7) 0.02992(6) Uani 1 1 d . . .
F10 F 0.4436(6) 0.6106(8) 0.5035(2) 0.140(3) Uani 1 1 d U . .
F11 F 0.3561(7) 0.7605(6) 0.5004(3) 0.141(4) Uani 1 1 d U . .
F12 F 0.3802(5) 0.6440(6) 0.44761(18) 0.097(2) Uani 1 1 d U . .
O7 O 0.2174(5) 0.5016(5) 0.48758(16) 0.0602(16) Uani 1 1 d . . .
O8 O -0.1248(6) 0.3358(4) 0.50205(14) 0.0544(15) Uani 1 1 d . . .
C73 C 0.0253(7) 0.3818(6) 0.4307(2) 0.0393(13) Uani 1 1 d U . .
C74 C 0.0773(8) 0.2843(6) 0.4112(2) 0.0480(14) Uani 1 1 d U . .
C75 C 0.0731(9) 0.2569(7) 0.3693(2) 0.0619(15) Uani 1 1 d U . .
H75 H 0.1082 0.1902 0.3569 0.074 Uiso 1 1 calc R . .
C76 C 0.0201(9) 0.3232(7) 0.3458(3) 0.0668(16) Uani 1 1 d U . .
H76 H 0.0224 0.3053 0.3172 0.080 Uiso 1 1 calc R . .
C77 C -0.0377(9) 0.4179(7) 0.3639(2) 0.0611(15) Uani 1 1 d U . .
H77 H -0.0772 0.4636 0.3477 0.073 Uiso 1 1 calc R . .
C78 C -0.0376(8) 0.4454(6) 0.4059(2) 0.0471(14) Uani 1 1 d U . .
C79 C 0.1483(6) 0.2089(5) 0.43302(19) 0.0363(16) Uani 1 1 d . . .
C80 C 0.0870(6) 0.1191(5) 0.44641(19) 0.0350(15) Uani 1 1 d . . .
C81 C 0.1563(8) 0.0448(6) 0.4636(2) 0.050(2) Uani 1 1 d . . .
H81 H 0.1135 -0.0167 0.4727 0.061 Uiso 1 1 calc R . .
C82 C 0.2817(9) 0.0563(7) 0.4679(3) 0.068(3) Uani 1 1 d . . .
H82 H 0.3259 0.0050 0.4803 0.082 Uiso 1 1 calc R . .
C83 C 0.3437(8) 0.1424(8) 0.4541(3) 0.072(3) Uani 1 1 d . . .
H83 H 0.4322 0.1502 0.4568 0.086 Uiso 1 1 calc R . .
C84 C 0.2797(7) 0.2214(6) 0.4358(3) 0.056(2) Uani 1 1 d . . .
C85 C -0.0524(7) 0.0970(6) 0.4406(2) 0.052(2) Uani 1 1 d . . .
H85A H -0.0961 0.1607 0.4542 0.077 Uiso 1 1 calc R . .
H85B H -0.0788 0.0307 0.4522 0.077 Uiso 1 1 calc R . .
H85C H -0.0728 0.0851 0.4117 0.077 Uiso 1 1 calc R . .
C86 C 0.3507(10) 0.3137(8) 0.4196(3) 0.097(4) Uani 1 1 d . . .
H86A H 0.3146 0.3231 0.3935 0.145 Uiso 1 1 calc R . .
H86B H 0.4386 0.2956 0.4159 0.145 Uiso 1 1 calc R . .
H86C H 0.3454 0.3826 0.4386 0.145 Uiso 1 1 calc R . .
C87 C -0.0989(6) 0.5486(5) 0.42341(18) 0.0335(15) Uani 1 1 d . . .
C88 C -0.0357(9) 0.6515(8) 0.4263(3) 0.0663(18) Uani 1 1 d U . .
C89 C -0.1081(10) 0.7465(9) 0.4424(3) 0.0798(18) Uani 1 1 d U . .
H89 H -0.0699 0.8193 0.4468 0.096 Uiso 1 1 calc R . .
C90 C -0.2282(11) 0.7293(10) 0.4507(3) 0.0871(19) Uani 1 1 d U . .
H90 H -0.2711 0.7897 0.4647 0.104 Uiso 1 1 calc R . .
C91 C -0.2915(11) 0.6336(10) 0.4408(3) 0.090(2) Uani 1 1 d U . .
H91 H -0.3804 0.6297 0.4415 0.108 Uiso 1 1 calc R . .
C92 C -0.2271(10) 0.5401(9) 0.4294(3) 0.084(2) Uani 1 1 d U . .
C93 C 0.0923(10) 0.6674(9) 0.4117(3) 0.087(3) Uani 1 1 d U . .
H93A H 0.1411 0.6044 0.4159 0.130 Uiso 1 1 calc R . .
H93B H 0.1315 0.7360 0.4265 0.130 Uiso 1 1 calc R . .
H93C H 0.0897 0.6725 0.3828 0.130 Uiso 1 1 calc R . .
C94 C -0.2956(12) 0.4262(10) 0.4169(4) 0.103(3) Uani 1 1 d U . .
H94A H -0.3805 0.4276 0.4279 0.154 Uiso 1 1 calc R . .
H94B H -0.2499 0.3691 0.4274 0.154 Uiso 1 1 calc R . .
H94C H -0.3001 0.4093 0.3873 0.154 Uiso 1 1 calc R . .
C95 C 0.2186(8) 0.6029(8) 0.4906(2) 0.066(3) Uani 1 1 d . . .
C96 C 0.3417(12) 0.6680(14) 0.4838(3) 0.122(6) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O3 W1 O1 178.19(15) . .
O3 W1 C1 93.32(19) . .
O1 W1 C1 84.89(19) . .
O3 W1 W2 90.11(12) . .
O1 W1 W2 90.47(11) . .
C1 W1 W2 99.31(15) . .
O4 W2 O2 179.01(17) . .
O4 W2 C23 87.7(2) . .
O2 W2 C23 92.1(2) . .
O4 W2 W1 90.68(12) . .
O2 W2 W1 90.31(11) . .
C23 W2 W1 98.63(16) . .
C45 O1 W1 116.7(4) . .
C45 O2 W2 117.0(4) . .
C47 O3 W1 117.4(4) . .
C47 O4 W2 117.4(4) . .
C2 C1 C6 116.5(5) . .
C2 C1 W1 117.3(4) . .
C6 C1 W1 125.8(4) . .
C3 C2 C1 120.8(5) . .
C3 C2 C7 116.7(5) . .
C1 C2 C7 122.3(5) . .
C4 C3 C2 121.1(6) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 119.2(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 120.2(5) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C1 121.9(6) . .
C5 C6 C15 119.1(5) . .
C1 C6 C15 118.9(5) . .
C12 C7 C8 120.2(5) . .
C12 C7 C2 117.9(5) . .
C8 C7 C2 121.4(5) . .
C9 C8 C7 118.5(6) . .
C9 C8 C13 119.7(5) . .
C7 C8 C13 121.8(5) . .
C10 C9 C8 121.5(6) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 119.7(5) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 120.6(6) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C7 119.5(6) . .
C11 C12 C14 119.2(6) . .
C7 C12 C14 121.3(5) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 120.1(6) . .
C20 C15 C6 120.8(6) . .
C16 C15 C6 118.5(5) . .
C17 C16 C15 119.6(6) . .
C17 C16 C21 120.6(7) . .
C15 C16 C21 119.8(6) . .
C18 C17 C16 120.1(7) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.2(7) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C20 120.6(6) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C15 117.7(6) . .
C19 C20 C22 120.8(6) . .
C15 C20 C22 120.4(6) . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C28 116.8(5) . .
C24 C23 W2 115.9(4) . .
C28 C23 W2 127.2(4) . .
C25 C24 C23 120.8(6) . .
C25 C24 C29 116.6(6) . .
C23 C24 C29 122.6(5) . .
C26 C25 C24 120.6(6) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.3(6) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C28 119.6(6) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C23 121.9(6) . .
C27 C28 C37 117.9(5) . .
C23 C28 C37 120.2(5) . .
C30 C29 C34 120.4(7) . .
C30 C29 C24 119.2(7) . .
C34 C29 C24 120.1(8) . .
C29 C30 C31 119.1(9) . .
C29 C30 C35 121.3(7) . .
C31 C30 C35 119.5(9) . .
C32 C31 C30 121.2(11) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C32 C33 120.8(9) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C34 122.0(10) . .
C32 C33 H33 119.0 . .
C34 C33 H33 119.0 . .
C29 C34 C33 116.5(10) . .
C29 C34 C36 121.8(8) . .
C33 C34 C36 121.7(9) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 C38 119.5(6) . .
C42 C37 C28 120.2(6) . .
C38 C37 C28 119.9(6) . .
C39 C38 C37 119.1(7) . .
C39 C38 C43 120.1(7) . .
C37 C38 C43 120.7(6) . .
C40 C39 C38 120.9(7) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 120.9(6) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
C40 C41 C42 120.3(7) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C37 C42 C41 118.7(6) . .
C37 C42 C44 120.7(6) . .
C41 C42 C44 119.8(7) . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O2 C45 O1 125.5(6) . .
O2 C45 C46 117.5(6) . .
O1 C45 C46 117.1(6) . .
F2A C46 F2B 125.3(16) . .
F2A C46 F3B 69.1(11) . .
F2B C46 F3B 109.1(11) . .
F2A C46 F3A 106.9(11) . .
F3B C46 F3A 133.9(14) . .
F2A C46 F1A 107.4(10) . .
F2B C46 F1A 71.1(11) . .
F3A C46 F1A 103.8(9) . .
F2B C46 F1B 105.2(11) . .
F3B C46 F1B 104.4(10) . .
F3A C46 F1B 76.0(11) . .
F1A C46 F1B 134.4(12) . .
F2A C46 C45 115.6(10) . .
F2B C46 C45 114.9(11) . .
F3B C46 C45 112.1(10) . .
F3A C46 C45 110.5(10) . .
F1A C46 C45 111.9(9) . .
F1B C46 C45 110.4(9) . .
O3 C47 O4 124.4(6) . .
O3 C47 C48 118.4(6) . .
O4 C47 C48 117.2(6) . .
F6A C48 F6B 128.8(10) . .
F6A C48 F5B 48.2(6) . .
F6B C48 F5B 103.3(8) . .
F6A C48 F4B 55.6(7) . .
F6B C48 F4B 108.7(9) . .
F5B C48 F4B 101.2(8) . .
F6A C48 F5A 108.1(8) . .
F6B C48 F5A 60.9(7) . .
F5B C48 F5A 137.0(9) . .
F4B C48 F5A 55.9(6) . .
F6A C48 F4A 110.1(8) . .
F5B C48 F4A 66.3(7) . .
F4B C48 F4A 135.8(10) . .
F5A C48 F4A 103.3(8) . .
F6A C48 C47 113.0(8) . .
F6B C48 C47 117.6(8) . .
F5B C48 C47 112.1(7) . .
F4B C48 C47 112.4(8) . .
F5A C48 C47 110.4(7) . .
F4A C48 C47 111.5(8) . .
O5 W3 O6 178.49(14) . .
O5 W3 C49 88.33(17) . .
O6 W3 C49 90.25(17) . .
O5 W3 W3 90.65(10) . 2_755
O6 W3 W3 90.12(10) . 2_755
C49 W3 W3 100.36(14) . 2_755
C71 O5 W3 117.1(4) . .
C71 O6 W3 117.3(3) 2_755 .
C50 C49 C54 115.9(5) . .
C50 C49 W3 117.7(4) . .
C54 C49 W3 126.3(4) . .
C51 C50 C49 121.6(5) . .
C51 C50 C55 116.0(5) . .
C49 C50 C55 122.2(5) . .
C52 C51 C50 120.2(5) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C53 C52 C51 119.2(5) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C52 C53 C54 120.8(5) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C49 122.1(5) . .
C53 C54 C63 118.2(5) . .
C49 C54 C63 119.3(5) . .
C56 C55 C60 120.6(5) . .
C56 C55 C50 120.5(5) . .
C60 C55 C50 118.6(5) . .
C55 C56 C57 119.4(6) . .
C55 C56 C61 121.4(5) . .
C57 C56 C61 119.2(6) . .
C58 C57 C56 120.7(7) . .
C58 C57 H57 119.6 . .
C56 C57 H57 119.6 . .
C57 C58 C59 120.1(6) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
C58 C59 C60 120.4(6) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
C59 C60 C55 118.7(6) . .
C59 C60 C62 118.8(6) . .
C55 C60 C62 122.4(5) . .
C56 C61 H61A 109.5 . .
C56 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C56 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 C68 120.7(5) . .
C64 C63 C54 118.1(5) . .
C68 C63 C54 120.7(5) . .
C65 C64 C63 118.8(6) . .
C65 C64 C69 120.1(6) . .
C63 C64 C69 121.2(5) . .
C66 C65 C64 120.7(6) . .
C66 C65 H65 119.6 . .
C64 C65 H65 119.6 . .
C67 C66 C65 120.5(6) . .
C67 C66 H66 119.7 . .
C65 C66 H66 119.8 . .
C66 C67 C68 121.6(6) . .
C66 C67 H67 119.2 . .
C68 C67 H67 119.2 . .
C67 C68 C63 117.1(6) . .
C67 C68 C70 121.2(6) . .
C63 C68 C70 120.6(5) . .
C64 C69 H69A 109.5 . .
C64 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C64 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O6 C71 O5 124.8(5) 2_755 .
O6 C71 C72 118.0(5) 2_755 .
O5 C71 C72 117.1(5) . .
F9 C72 F7 108.8(6) . .
F9 C72 F8 106.8(6) . .
F7 C72 F8 104.2(5) . .
F9 C72 C71 113.5(5) . .
F7 C72 C71 111.6(5) . .
F8 C72 C71 111.4(5) . .
O7 W4 O8 178.6(2) . .
O7 W4 C73 89.8(2) . .
O8 W4 C73 89.5(2) . .
O7 W4 W4 91.47(17) . 2_566
O8 W4 W4 89.78(17) . 2_566
C73 W4 W4 98.89(18) . 2_566
C95 O7 W4 116.7(5) . .
C95 O8 W4 115.3(5) 2_566 .
C74 C73 C78 116.7(6) . .
C74 C73 W4 117.7(5) . .
C78 C73 W4 125.6(5) . .
C75 C74 C73 120.9(7) . .
C75 C74 C79 115.6(6) . .
C73 C74 C79 123.3(6) . .
C76 C75 C74 121.5(8) . .
C76 C75 H75 119.3 . .
C74 C75 H75 119.3 . .
C75 C76 C77 119.4(8) . .
C75 C76 H76 120.3 . .
C77 C76 H76 120.3 . .
C78 C77 C76 120.0(8) . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C73 121.2(7) . .
C77 C78 C87 117.4(7) . .
C73 C78 C87 121.3(6) . .
C80 C79 C84 119.6(7) . .
C80 C79 C74 120.2(7) . .
C84 C79 C74 119.8(7) . .
C79 C80 C81 119.2(7) . .
C79 C80 C85 121.3(6) . .
C81 C80 C85 119.4(7) . .
C82 C81 C80 122.7(8) . .
C82 C81 H81 118.6 . .
C80 C81 H81 118.6 . .
C81 C82 C83 118.9(8) . .
C81 C82 H82 120.6 . .
C83 C82 H82 120.6 . .
C82 C83 C84 121.8(8) . .
C82 C83 H83 119.1 . .
C84 C83 H83 119.1 . .
C79 C84 C83 117.7(8) . .
C79 C84 C86 121.5(9) . .
C83 C84 C86 120.8(9) . .
C80 C85 H85A 109.5 . .
C80 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C80 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C92 C87 C88 120.9(8) . .
C92 C87 C78 117.0(8) . .
C88 C87 C78 121.0(7) . .
C87 C88 C89 115.6(9) . .
C87 C88 C93 123.4(9) . .
C89 C88 C93 120.8(9) . .
C90 C89 C88 118.8(11) . .
C90 C89 H89 120.6 . .
C88 C89 H89 120.6 . .
C91 C90 C89 124.1(12) . .
C91 C90 H90 118.0 . .
C89 C90 H90 118.0 . .
C90 C91 C92 118.9(12) . .
C90 C91 H91 120.6 . .
C92 C91 H91 120.6 . .
C91 C92 C87 120.0(11) . .
C91 C92 C94 121.4(11) . .
C87 C92 C94 118.0(10) . .
C88 C93 H93A 109.5 . .
C88 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C88 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O7 C95 O8 126.8(8) . 2_566
O7 C95 C96 119.5(11) . .
O8 C95 C96 113.7(11) 2_566 .
F11 C96 F12 118.9(13) . .
F11 C96 F10 101.7(11) . .
F12 C96 F10 96.3(12) . .
F11 C96 C95 118.4(12) . .
F12 C96 C95 111.7(9) . .
F10 C96 C95 105.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O3 2.092(4) .
W1 O1 2.093(4) .
W1 C1 2.157(5) .
W1 W2 2.2125(3) .
W2 O4 2.078(4) .
W2 O2 2.092(4) .
W2 C23 2.154(6) .
O1 C45 1.263(7) .
O2 C45 1.259(8) .
O3 C47 1.263(8) .
O4 C47 1.270(8) .
C1 C2 1.409(8) .
C1 C6 1.420(7) .
C2 C3 1.402(8) .
C2 C7 1.509(7) .
C3 C4 1.378(8) .
C3 H3 0.9500 .
C4 C5 1.394(9) .
C4 H4 0.9500 .
C5 C6 1.383(8) .
C5 H5 0.9500 .
C6 C15 1.493(8) .
C7 C12 1.406(8) .
C7 C8 1.406(8) .
C8 C9 1.403(8) .
C8 C13 1.498(9) .
C9 C10 1.375(9) .
C9 H9 0.9500 .
C10 C11 1.392(9) .
C10 H10 0.9500 .
C11 C12 1.392(8) .
C11 H11 0.9500 .
C12 C14 1.517(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.415(8) .
C15 C16 1.417(9) .
C16 C17 1.387(10) .
C16 C21 1.509(10) .
C17 C18 1.379(11) .
C17 H17 0.9500 .
C18 C19 1.382(11) .
C18 H18 0.9500 .
C19 C20 1.411(9) .
C19 H19 0.9500 .
C20 C22 1.495(9) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.413(9) .
C23 C28 1.415(8) .
C24 C25 1.410(9) .
C24 C29 1.502(9) .
C25 C26 1.369(10) .
C25 H25 0.9500 .
C26 C27 1.393(10) .
C26 H26 0.9500 .
C27 C28 1.396(8) .
C27 H27 0.9500 .
C28 C37 1.498(8) .
C29 C30 1.407(12) .
C29 C34 1.410(12) .
C30 C31 1.410(10) .
C30 C35 1.484(13) .
C31 C32 1.327(16) .
C31 H31 0.9500 .
C32 C33 1.370(16) .
C32 H32 0.9500 .
C33 C34 1.429(12) .
C33 H33 0.9500 .
C34 C36 1.466(14) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.408(9) .
C37 C38 1.416(9) .
C38 C39 1.398(10) .
C38 C43 1.491(11) .
C39 C40 1.362(11) .
C39 H39 0.9500 .
C40 C41 1.380(11) .
C40 H40 0.9500 .
C41 C42 1.412(9) .
C41 H41 0.9500 .
C42 C44 1.504(10) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.520(10) .
C46 F2A 1.270(11) .
C46 F2B 1.276(11) .
C46 F3B 1.286(11) .
C46 F3A 1.307(11) .
C46 F1A 1.310(11) .
C46 F1B 1.314(11) .
C47 C48 1.514(11) .
C48 F6A 1.285(10) .
C48 F6B 1.295(10) .
C48 F5B 1.322(9) .
C48 F4B 1.331(10) .
C48 F5A 1.329(9) .
C48 F4A 1.342(10) .
W3 O5 2.082(4) .
W3 O6 2.089(4) .
W3 C49 2.152(5) .
W3 W3 2.2205(4) 2_755
F7 C72 1.315(8) .
F8 C72 1.343(8) .
F9 C72 1.295(7) .
O5 C71 1.272(6) .
O6 C71 1.265(7) 2_755
C49 C50 1.409(8) .
C49 C54 1.410(8) .
C50 C51 1.409(8) .
C50 C55 1.511(7) .
C51 C52 1.388(8) .
C51 H51 0.9500 .
C52 C53 1.376(8) .
C52 H52 0.9500 .
C53 C54 1.392(8) .
C53 H53 0.9500 .
C54 C63 1.498(8) .
C55 C56 1.390(9) .
C55 C60 1.407(8) .
C56 C57 1.402(9) .
C56 C61 1.516(9) .
C57 C58 1.375(10) .
C57 H57 0.9500 .
C58 C59 1.393(10) .
C58 H58 0.9500 .
C59 C60 1.406(9) .
C59 H59 0.9500 .
C60 C62 1.507(9) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.410(8) .
C63 C68 1.422(8) .
C64 C65 1.392(9) .
C64 C69 1.498(8) .
C65 C66 1.385(10) .
C65 H65 0.9500 .
C66 C67 1.367(10) .
C66 H66 0.9500 .
C67 C68 1.411(9) .
C67 H67 0.9500 .
C68 C70 1.507(9) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 O6 1.265(7) 2_755
C71 C72 1.504(8) .
W4 O7 2.063(6) .
W4 O8 2.097(5) .
W4 C73 2.149(7) .
W4 W4 2.1994(5) 2_566
F10 C96 1.528(19) .
F11 C96 1.184(16) .
F12 C96 1.276(12) .
O7 C95 1.226(12) .
O8 C95 1.284(11) 2_566
C73 C74 1.408(10) .
C73 C78 1.414(10) .
C74 C75 1.392(11) .
C74 C79 1.496(10) .
C75 C76 1.359(12) .
C75 H75 0.9500 .
C76 C77 1.395(12) .
C76 H76 0.9500 .
C77 C78 1.395(10) .
C77 H77 0.9500 .
C78 C87 1.490(9) .
C79 C80 1.384(10) .
C79 C84 1.408(10) .
C80 C81 1.392(9) .
C80 C85 1.509(10) .
C81 C82 1.346(12) .
C81 H81 0.9500 .
C82 C83 1.357(14) .
C82 H82 0.9500 .
C83 C84 1.424(13) .
C83 H83 0.9500 .
C84 C86 1.499(12) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C92 1.386(12) .
C87 C88 1.388(11) .
C88 C89 1.462(13) .
C88 C93 1.469(13) .
C89 C90 1.328(15) .
C89 H89 0.9500 .
C90 C91 1.319(15) .
C90 H90 0.9500 .
C91 C92 1.368(14) .
C91 H91 0.9500 .
C92 C94 1.540(15) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 O8 1.284(11) 2_566
C95 C96 1.538(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 W1 W2 O4 -0.27(15) . .
O1 W1 W2 O4 -178.55(15) . .
C1 W1 W2 O4 -93.65(19) . .
O3 W1 W2 O2 179.87(15) . .
O1 W1 W2 O2 1.59(14) . .
C1 W1 W2 O2 86.49(19) . .
O3 W1 W2 C23 -88.0(2) . .
O1 W1 W2 C23 93.7(2) . .
C1 W1 W2 C23 178.6(2) . .
C1 W1 O1 C45 -100.5(4) . .
W2 W1 O1 C45 -1.2(4) . .
C23 W2 O2 C45 -101.2(4) . .
W1 W2 O2 C45 -2.6(4) . .
C1 W1 O3 C47 99.7(4) . .
W2 W1 O3 C47 0.3(4) . .
C23 W2 O4 C47 98.9(5) . .
W1 W2 O4 C47 0.3(4) . .
O3 W1 C1 C2 100.5(4) . .
O1 W1 C1 C2 -79.2(4) . .
W2 W1 C1 C2 -168.9(4) . .
O3 W1 C1 C6 -87.1(5) . .
O1 W1 C1 C6 93.2(5) . .
W2 W1 C1 C6 3.6(5) . .
C6 C1 C2 C3 -5.0(8) . .
W1 C1 C2 C3 168.1(4) . .
C6 C1 C2 C7 170.0(5) . .
W1 C1 C2 C7 -16.8(7) . .
C1 C2 C3 C4 0.9(9) . .
C7 C2 C3 C4 -174.4(6) . .
C2 C3 C4 C5 3.5(10) . .
C3 C4 C5 C6 -3.7(10) . .
C4 C5 C6 C1 -0.6(10) . .
C4 C5 C6 C15 175.6(6) . .
C2 C1 C6 C5 4.9(9) . .
W1 C1 C6 C5 -167.6(5) . .
C2 C1 C6 C15 -171.3(5) . .
W1 C1 C6 C15 16.2(8) . .
C3 C2 C7 C12 93.0(7) . .
C1 C2 C7 C12 -82.2(7) . .
C3 C2 C7 C8 -79.1(7) . .
C1 C2 C7 C8 105.7(7) . .
C12 C7 C8 C9 1.4(8) . .
C2 C7 C8 C9 173.3(5) . .
C12 C7 C8 C13 -176.5(5) . .
C2 C7 C8 C13 -4.6(8) . .
C7 C8 C9 C10 -0.5(8) . .
C13 C8 C9 C10 177.4(6) . .
C8 C9 C10 C11 -0.2(9) . .
C9 C10 C11 C12 0.0(9) . .
C10 C11 C12 C7 0.9(8) . .
C10 C11 C12 C14 -177.7(5) . .
C8 C7 C12 C11 -1.6(8) . .
C2 C7 C12 C11 -173.8(5) . .
C8 C7 C12 C14 176.9(5) . .
C2 C7 C12 C14 4.8(8) . .
C5 C6 C15 C20 86.3(7) . .
C1 C6 C15 C20 -97.3(7) . .
C5 C6 C15 C16 -85.2(7) . .
C1 C6 C15 C16 91.2(7) . .
C20 C15 C16 C17 5.0(9) . .
C6 C15 C16 C17 176.6(5) . .
C20 C15 C16 C21 -172.6(6) . .
C6 C15 C16 C21 -1.0(8) . .
C15 C16 C17 C18 2.6(10) . .
C21 C16 C17 C18 -179.8(6) . .
C16 C17 C18 C19 -4.9(10) . .
C17 C18 C19 C20 -0.4(10) . .
C18 C19 C20 C15 7.9(9) . .
C18 C19 C20 C22 -160.1(6) . .
C16 C15 C20 C19 -10.1(8) . .
C6 C15 C20 C19 178.5(5) . .
C16 C15 C20 C22 157.9(5) . .
C6 C15 C20 C22 -13.4(8) . .
O4 W2 C23 C24 90.1(5) . .
O2 W2 C23 C24 -88.9(5) . .
W1 W2 C23 C24 -179.5(5) . .
O4 W2 C23 C28 -85.8(6) . .
O2 W2 C23 C28 95.2(6) . .
W1 W2 C23 C28 4.6(6) . .
C28 C23 C24 C25 -0.6(11) . .
W2 C23 C24 C25 -177.0(6) . .
C28 C23 C24 C29 -179.2(7) . .
W2 C23 C24 C29 4.4(9) . .
C23 C24 C25 C26 -0.6(13) . .
C29 C24 C25 C26 178.1(8) . .
C24 C25 C26 C27 1.2(14) . .
C25 C26 C27 C28 -0.6(13) . .
C26 C27 C28 C23 -0.7(12) . .
C26 C27 C28 C37 176.9(7) . .
C24 C23 C28 C27 1.3(10) . .
W2 C23 C28 C27 177.1(6) . .
C24 C23 C28 C37 -176.3(6) . .
W2 C23 C28 C37 -0.4(9) . .
C25 C24 C29 C30 -88.7(9) . .
C23 C24 C29 C30 89.9(8) . .
C25 C24 C29 C34 84.7(9) . .
C23 C24 C29 C34 -96.6(9) . .
C34 C29 C30 C31 1.4(11) . .
C24 C29 C30 C31 174.8(7) . .
C34 C29 C30 C35 -175.1(7) . .
C24 C29 C30 C35 -1.7(10) . .
C29 C30 C31 C32 -0.6(13) . .
C35 C30 C31 C32 175.9(8) . .
C30 C31 C32 C33 0.0(14) . .
C31 C32 C33 C34 -0.2(14) . .
C30 C29 C34 C33 -1.6(10) . .
C24 C29 C34 C33 -174.9(6) . .
C30 C29 C34 C36 178.3(7) . .
C24 C29 C34 C36 5.0(10) . .
C32 C33 C34 C29 1.0(12) . .
C32 C33 C34 C36 -178.9(8) . .
C27 C28 C37 C42 99.8(7) . .
C23 C28 C37 C42 -82.6(8) . .
C27 C28 C37 C38 -72.9(8) . .
C23 C28 C37 C38 104.7(7) . .
C42 C37 C38 C39 4.5(9) . .
C28 C37 C38 C39 177.2(5) . .
C42 C37 C38 C43 -172.0(6) . .
C28 C37 C38 C43 0.8(9) . .
C37 C38 C39 C40 2.4(9) . .
C43 C38 C39 C40 178.9(6) . .
C38 C39 C40 C41 -5.4(10) . .
C39 C40 C41 C42 1.4(9) . .
C38 C37 C42 C41 -8.3(8) . .
C28 C37 C42 C41 179.0(5) . .
C38 C37 C42 C44 161.9(6) . .
C28 C37 C42 C44 -10.8(8) . .
C40 C41 C42 C37 5.5(9) . .
C40 C41 C42 C44 -164.9(6) . .
W2 O2 C45 O1 2.4(8) . .
W2 O2 C45 C46 -176.9(4) . .
W1 O1 C45 O2 -0.6(8) . .
W1 O1 C45 C46 178.7(4) . .
O2 C45 C46 F2A 59.7(14) . .
O1 C45 C46 F2A -119.6(13) . .
O2 C45 C46 F2B -98.5(14) . .
O1 C45 C46 F2B 82.2(14) . .
O2 C45 C46 F3B 136.3(14) . .
O1 C45 C46 F3B -43.0(15) . .
O2 C45 C46 F3A -61.9(11) . .
O1 C45 C46 F3A 118.8(10) . .
O2 C45 C46 F1A -177.0(11) . .
O1 C45 C46 F1A 3.7(12) . .
O2 C45 C46 F1B 20.3(13) . .
O1 C45 C46 F1B -159.0(11) . .
W1 O3 C47 O4 -0.2(8) . .
W1 O3 C47 C48 179.7(4) . .
W2 O4 C47 O3 -0.1(8) . .
W2 O4 C47 C48 -180.0(4) . .
O3 C47 C48 F6A 108.0(9) . .
O4 C47 C48 F6A -72.1(9) . .
O3 C47 C48 F6B -63.9(10) . .
O4 C47 C48 F6B 116.0(9) . .
O3 C47 C48 F5B 55.6(9) . .
O4 C47 C48 F5B -124.5(7) . .
O3 C47 C48 F4B 168.8(7) . .
O4 C47 C48 F4B -11.3(10) . .
O3 C47 C48 F5A -130.8(7) . .
O4 C47 C48 F5A 49.1(9) . .
O3 C47 C48 F4A -16.6(10) . .
O4 C47 C48 F4A 163.3(7) . .
C49 W3 O5 C71 101.6(4) . .
W3 W3 O5 C71 1.2(4) 2_755 .
C49 W3 O6 C71 -102.2(4) . 2_755
W3 W3 O6 C71 -1.9(4) 2_755 2_755
O5 W3 C49 C50 80.8(4) . .
O6 W3 C49 C50 -98.6(4) . .
W3 W3 C49 C50 171.2(4) 2_755 .
O5 W3 C49 C54 -95.5(5) . .
O6 W3 C49 C54 85.0(5) . .
W3 W3 C49 C54 -5.2(5) 2_755 .
C54 C49 C50 C51 1.6(8) . .
W3 C49 C50 C51 -175.2(4) . .
C54 C49 C50 C55 -173.8(5) . .
W3 C49 C50 C55 9.5(7) . .
C49 C50 C51 C52 1.8(9) . .
C55 C50 C51 C52 177.4(5) . .
C50 C51 C52 C53 -3.3(9) . .
C51 C52 C53 C54 1.3(9) . .
C52 C53 C54 C49 2.2(9) . .
C52 C53 C54 C63 -171.2(6) . .
C50 C49 C54 C53 -3.6(8) . .
W3 C49 C54 C53 172.9(4) . .
C50 C49 C54 C63 169.8(5) . .
W3 C49 C54 C63 -13.7(7) . .
C51 C50 C55 C56 80.7(7) . .
C49 C50 C55 C56 -103.7(6) . .
C51 C50 C55 C60 -93.6(6) . .
C49 C50 C55 C60 82.0(7) . .
C60 C55 C56 C57 -2.3(9) . .
C50 C55 C56 C57 -176.4(5) . .
C60 C55 C56 C61 175.6(5) . .
C50 C55 C56 C61 1.4(8) . .
C55 C56 C57 C58 0.9(9) . .
C61 C56 C57 C58 -177.0(6) . .
C56 C57 C58 C59 0.5(10) . .
C57 C58 C59 C60 -0.6(10) . .
C58 C59 C60 C55 -0.7(9) . .
C58 C59 C60 C62 175.4(6) . .
C56 C55 C60 C59 2.2(9) . .
C50 C55 C60 C59 176.5(5) . .
C56 C55 C60 C62 -173.8(6) . .
C50 C55 C60 C62 0.5(8) . .
C53 C54 C63 C64 78.9(7) . .
C49 C54 C63 C64 -94.7(6) . .
C53 C54 C63 C68 -93.4(7) . .
C49 C54 C63 C68 93.0(7) . .
C68 C63 C64 C65 -5.3(8) . .
C54 C63 C64 C65 -177.6(5) . .
C68 C63 C64 C69 173.4(5) . .
C54 C63 C64 C69 1.1(8) . .
C63 C64 C65 C66 -1.9(9) . .
C69 C64 C65 C66 179.3(6) . .
C64 C65 C66 C67 5.1(10) . .
C65 C66 C67 C68 -0.9(10) . .
C66 C67 C68 C63 -6.1(9) . .
C66 C67 C68 C70 162.0(6) . .
C64 C63 C68 C67 9.2(8) . .
C54 C63 C68 C67 -178.7(5) . .
C64 C63 C68 C70 -159.0(5) . .
C54 C63 C68 C70 13.1(8) . .
W3 O5 C71 O6 0.0(7) . 2_755
W3 O5 C71 C72 -179.2(4) . .
O6 C71 C72 F9 11.5(9) 2_755 .
O5 C71 C72 F9 -169.3(6) . .
O6 C71 C72 F7 -111.9(6) 2_755 .
O5 C71 C72 F7 67.3(7) . .
O6 C71 C72 F8 132.0(6) 2_755 .
O5 C71 C72 F8 -48.7(7) . .
C73 W4 O7 C95 99.4(6) . .
W4 W4 O7 C95 0.5(6) 2_566 .
C73 W4 O8 C95 -99.7(6) . 2_566
W4 W4 O8 C95 -0.8(5) 2_566 2_566
O7 W4 C73 C74 87.0(6) . .
O8 W4 C73 C74 -91.9(6) . .
W4 W4 C73 C74 178.4(6) 2_566 .
O7 W4 C73 C78 -93.3(7) . .
O8 W4 C73 C78 87.8(7) . .
W4 W4 C73 C78 -1.9(7) 2_566 .
C78 C73 C74 C75 4.0(12) . .
W4 C73 C74 C75 -176.3(7) . .
C78 C73 C74 C79 179.1(7) . .
W4 C73 C74 C79 -1.2(10) . .
C73 C74 C75 C76 0.6(14) . .
C79 C74 C75 C76 -174.8(9) . .
C74 C75 C76 C77 -3.6(15) . .
C75 C76 C77 C78 1.9(15) . .
C76 C77 C78 C73 2.9(14) . .
C76 C77 C78 C87 178.9(8) . .
C74 C73 C78 C77 -5.7(12) . .
W4 C73 C78 C77 174.6(7) . .
C74 C73 C78 C87 178.4(7) . .
W4 C73 C78 C87 -1.3(11) . .
C75 C74 C79 C80 -91.6(9) . .
C73 C74 C79 C80 93.1(9) . .
C75 C74 C79 C84 81.0(9) . .
C73 C74 C79 C84 -94.4(9) . .
C84 C79 C80 C81 2.1(10) . .
C74 C79 C80 C81 174.6(6) . .
C84 C79 C80 C85 -174.5(6) . .
C74 C79 C80 C85 -2.0(9) . .
C79 C80 C81 C82 0.1(11) . .
C85 C80 C81 C82 176.7(7) . .
C80 C81 C82 C83 -1.5(13) . .
C81 C82 C83 C84 0.8(13) . .
C80 C79 C84 C83 -2.7(10) . .
C74 C79 C84 C83 -175.3(7) . .
C80 C79 C84 C86 176.5(7) . .
C74 C79 C84 C86 3.9(10) . .
C82 C83 C84 C79 1.2(12) . .
C82 C83 C84 C86 -177.9(8) . .
C77 C78 C87 C92 85.4(10) . .
C73 C78 C87 C92 -98.6(10) . .
C77 C78 C87 C88 -82.8(10) . .
C73 C78 C87 C88 93.3(9) . .
C92 C87 C88 C89 9.7(12) . .
C78 C87 C88 C89 177.4(7) . .
C92 C87 C88 C93 -165.8(9) . .
C78 C87 C88 C93 1.9(13) . .
C87 C88 C89 C90 -3.7(14) . .
C93 C88 C89 C90 171.8(10) . .
C88 C89 C90 C91 -8.9(18) . .
C89 C90 C91 C92 15.2(19) . .
C90 C91 C92 C87 -8.5(17) . .
C90 C91 C92 C94 -179.1(11) . .
C88 C87 C92 C91 -3.9(14) . .
C78 C87 C92 C91 -172.1(9) . .
C88 C87 C92 C94 167.0(9) . .
C78 C87 C92 C94 -1.2(13) . .
W4 O7 C95 O8 0.1(12) . 2_566
W4 O7 C95 C96 -177.9(7) . .
O7 C95 C96 F11 -152.3(14) . .
O8 C95 C96 F11 29.6(18) 2_566 .
O7 C95 C96 F12 64.1(17) . .
O8 C95 C96 F12 -114.1(14) 2_566 .
O7 C95 C96 F10 -39.4(12) . .
O8 C95 C96 F10 142.4(9) 2_566 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.193 0.245 157 52 ' '
2 0.018 0.807 0.755 157 52 ' '
