#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:05:02 +0300 (Fri, 05 May 2023) $
#$Revision: 283285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711889.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_7711889
loop_
_publ_author_name
'Fernando, Selwin'
'Landrini, Martina'
'Macchioni, Alceo'
'Hughes, David L.'
'Budzelaar, Peter H. M.'
'Rocchigiani, Luca'
_publ_section_title
;
 Tweaking the bridge in metallocene Zr(IV)/W(IV) bimetallic hydrides.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              394
_journal_page_last               408
_journal_paper_doi               10.1039/d2dt03833a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C20 H21 W Zr, C24 B F20'
_chemical_formula_structural     'W-Zr complex II'
_chemical_formula_sum            'C44 H21 B F20 W Zr'
_chemical_formula_weight         1215.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-12 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2609(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.03531(17)
_cell_length_b                   20.26378(16)
_cell_length_c                   18.45410(17)
_cell_measurement_reflns_used    64775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2450
_cell_measurement_theta_min      2.0130
_cell_volume                     7853.41(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3), Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            141617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.746
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       prism
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.193
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1223
_refine_ls_number_reflns         18009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+17.7886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15563
_reflns_number_total             18009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03833a3.cif
_cod_data_source_block           SF016
_cod_depositor_comments
'Adding full bibliography for 7711889--7711894.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711889
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.20936(2) 0.47822(2) 0.61883(2) 0.01500(4) Uani 1 1 d . . . . .
Zr1 Zr 0.33554(2) 0.55740(2) 0.61094(2) 0.01710(6) Uani 1 1 d . . . . .
C1 C 0.23227(16) 0.58397(15) 0.59375(18) 0.0218(7) Uani 1 1 d . . . . .
C2 C 0.19709(16) 0.55528(15) 0.53123(18) 0.0223(7) Uani 1 1 d . . . . .
H2 H 0.213516 0.548997 0.486005 0.027 Uiso 1 1 calc R U . . .
C3 C 0.13435(16) 0.53819(17) 0.5486(2) 0.0268(7) Uani 1 1 d . . . . .
H3 H 0.103516 0.518257 0.517835 0.032 Uiso 1 1 calc R U . . .
C4 C 0.12744(17) 0.55697(18) 0.6211(2) 0.0295(8) Uani 1 1 d . . . . .
H4 H 0.090854 0.552229 0.646593 0.035 Uiso 1 1 calc R U . . .
C5 C 0.18608(17) 0.58444(16) 0.64846(19) 0.0268(7) Uani 1 1 d . . . . .
H5 H 0.193638 0.600555 0.695344 0.032 Uiso 1 1 calc R U . . .
C6 C 0.25874(18) 0.42479(17) 0.71625(19) 0.0279(7) Uani 1 1 d . . . . .
H6 H 0.298752 0.437521 0.735296 0.033 Uiso 1 1 calc R U . . .
C7 C 0.24541(16) 0.37712(16) 0.66033(19) 0.0248(7) Uani 1 1 d . . . . .
H7 H 0.275537 0.354026 0.635429 0.030 Uiso 1 1 calc R U . . .
C8 C 0.17875(17) 0.37110(17) 0.64941(19) 0.0276(7) Uani 1 1 d . . . . .
H8 H 0.157326 0.342392 0.617164 0.033 Uiso 1 1 calc R U . . .
C9 C 0.15051(18) 0.41576(19) 0.6954(2) 0.0339(8) Uani 1 1 d . . . . .
H9 H 0.107016 0.422641 0.698357 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1995(2) 0.44879(19) 0.7369(2) 0.0348(9) Uani 1 1 d . . . . .
H10 H 0.193661 0.480894 0.771940 0.042 Uiso 1 1 calc R U . . .
C11 C 0.40072(19) 0.51433(18) 0.5091(2) 0.0315(8) Uani 1 1 d . . . . .
H11 H 0.417586 0.471952 0.512683 0.038 Uiso 1 1 calc R U . . .
C12 C 0.34055(19) 0.53162(17) 0.47634(18) 0.0280(8) Uani 1 1 d . . . . .
H12 H 0.311180 0.502729 0.454035 0.034 Uiso 1 1 calc R U . . .
C13 C 0.33310(16) 0.60008(17) 0.48348(17) 0.0239(7) Uani 1 1 d . . . . .
H13 H 0.297836 0.624583 0.466873 0.029 Uiso 1 1 calc R U . . .
C14 C 0.38863(16) 0.62521(17) 0.52033(18) 0.0242(7) Uani 1 1 d . . . . .
H14 H 0.396162 0.669165 0.532512 0.029 Uiso 1 1 calc R U . . .
C15 C 0.43054(16) 0.57229(18) 0.53541(19) 0.0280(7) Uani 1 1 d . . . . .
H15 H 0.470852 0.575153 0.558651 0.034 Uiso 1 1 calc R U . . .
C16 C 0.38486(17) 0.54593(18) 0.73651(18) 0.0265(7) Uani 1 1 d . . . . .
H16 H 0.398703 0.504334 0.751734 0.032 Uiso 1 1 calc R U . . .
C17 C 0.32407(17) 0.57255(17) 0.74533(17) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.290799 0.551901 0.767502 0.029 Uiso 1 1 calc R U . . .
C18 C 0.32270(18) 0.63624(17) 0.71447(19) 0.0288(8) Uani 1 1 d . . . . .
H18 H 0.288259 0.665081 0.712484 0.035 Uiso 1 1 calc R U . . .
C19 C 0.38259(19) 0.64834(18) 0.6873(2) 0.0332(9) Uani 1 1 d . . . . .
H19 H 0.394842 0.686698 0.664183 0.040 Uiso 1 1 calc R U . . .
C20 C 0.42084(18) 0.5923(2) 0.70115(19) 0.0319(8) Uani 1 1 d . . . . .
H20 H 0.462813 0.587102 0.688844 0.038 Uiso 1 1 calc R U . . .
W2 W 1.20037(2) 0.98256(2) 0.65278(2) 0.01862(4) Uani 1 1 d . . . . .
Zr2 Zr 1.26711(2) 0.88813(2) 0.54565(2) 0.02752(8) Uani 1 1 d . . . . .
C21 C 1.30229(18) 0.9637(2) 0.6293(2) 0.0366(9) Uani 1 1 d . . . . .
C22 C 1.29163(19) 1.0340(2) 0.6258(2) 0.0385(9) Uani 1 1 d . . . . .
H22 H 1.294684 1.058967 0.583874 0.046 Uiso 1 1 calc R U . . .
C23 C 1.2762(2) 1.0604(2) 0.6927(2) 0.0425(10) Uani 1 1 d . . . . .
H23 H 1.267422 1.104420 0.702223 0.051 Uiso 1 1 calc R U . . .
C24 C 1.2763(2) 1.0066(2) 0.7441(2) 0.0430(10) Uani 1 1 d . . . . .
H24 H 1.266924 1.009093 0.792700 0.052 Uiso 1 1 calc R U . . .
C25 C 1.29337(19) 0.9497(2) 0.7061(2) 0.0411(10) Uani 1 1 d . . . . .
H25 H 1.298421 0.908168 0.727098 0.049 Uiso 1 1 calc R U . . .
C26 C 1.12459(17) 1.0058(2) 0.5624(2) 0.0316(8) Uani 1 1 d . . . . .
H26 H 1.130534 0.994474 0.514419 0.038 Uiso 1 1 calc R U . . .
C27 C 1.14291(18) 1.06488(19) 0.5971(2) 0.0380(9) Uani 1 1 d . . . . .
H27 H 1.163567 1.100021 0.576089 0.046 Uiso 1 1 calc R U . . .
C28 C 1.1246(2) 1.0618(2) 0.6693(2) 0.0400(10) Uani 1 1 d . . . . .
H28 H 1.131203 1.094635 0.704039 0.048 Uiso 1 1 calc R U . . .
C29 C 1.09494(18) 1.0016(2) 0.6800(2) 0.0338(8) Uani 1 1 d . . . . .
H29 H 1.078082 0.987295 0.722792 0.041 Uiso 1 1 calc R U . . .
C30 C 1.09502(17) 0.96641(19) 0.6150(2) 0.0339(8) Uani 1 1 d . . . . .
H30 H 1.078535 0.924245 0.607298 0.041 Uiso 1 1 calc R U . . .
C31 C 1.2557(3) 0.8798(2) 0.4115(2) 0.0477(11) Uani 1 1 d . . . . .
H31 H 1.243828 0.839251 0.391431 0.057 Uiso 1 1 calc R U . . .
C32 C 1.2144(2) 0.9313(2) 0.4292(2) 0.0408(10) Uani 1 1 d . . . . .
H32 H 1.170220 0.930696 0.422706 0.049 Uiso 1 1 calc R U . . .
C33 C 1.2510(2) 0.98327(19) 0.4584(2) 0.0357(9) Uani 1 1 d . . . . .
H33 H 1.235323 1.023390 0.474097 0.043 Uiso 1 1 calc R U . . .
C34 C 1.3154(2) 0.9650(2) 0.4599(2) 0.0404(10) Uani 1 1 d . . . . .
H34 H 1.349864 0.990096 0.477662 0.048 Uiso 1 1 calc R U . . .
C35 C 1.3180(2) 0.9010(2) 0.4295(2) 0.0454(11) Uani 1 1 d . . . . .
H35 H 1.354908 0.877103 0.422554 0.054 Uiso 1 1 calc R U . . .
C36 C 1.3002(3) 0.7721(2) 0.5243(3) 0.0573(15) Uani 1 1 d . . . . .
H36 H 1.298305 0.755993 0.477058 0.069 Uiso 1 1 calc R U . . .
C37 C 1.2509(3) 0.7691(2) 0.5734(3) 0.0533(13) Uani 1 1 d . . . . .
H37 H 1.210527 0.751463 0.563538 0.064 Uiso 1 1 calc R U . . .
C38 C 1.2728(3) 0.7965(2) 0.6377(3) 0.0606(16) Uani 1 1 d . . . . .
H38 H 1.249755 0.799982 0.679104 0.073 Uiso 1 1 calc R U . . .
C39 C 1.3365(3) 0.8189(3) 0.6313(3) 0.0596(15) Uani 1 1 d . . . . .
H39 H 1.362550 0.839377 0.667058 0.072 Uiso 1 1 calc R U . . .
C40 C 1.3521(3) 0.8038(2) 0.5598(3) 0.0558(14) Uani 1 1 d . . . . .
H40 H 1.390569 0.813356 0.539689 0.067 Uiso 1 1 calc R U . . .
B1 B 1.00312(16) 0.75938(17) 0.23839(18) 0.0154(6) Uani 1 1 d . . . . .
C41 C 1.00033(14) 0.81014(15) 0.30828(16) 0.0158(6) Uani 1 1 d . . . . .
C42 C 0.97841(14) 0.78715(15) 0.37336(16) 0.0162(6) Uani 1 1 d . . . . .
C43 C 0.97902(14) 0.82298(15) 0.43723(16) 0.0178(6) Uani 1 1 d . . . . .
C44 C 1.00420(15) 0.88587(16) 0.43829(17) 0.0211(6) Uani 1 1 d . . . . .
C45 C 1.02838(15) 0.91080(15) 0.37636(18) 0.0209(6) Uani 1 1 d . . . . .
C46 C 1.02586(14) 0.87346(15) 0.31339(17) 0.0192(6) Uani 1 1 d . . . . .
C51 C 1.06122(14) 0.70968(15) 0.26802(16) 0.0173(6) Uani 1 1 d . . . . .
C52 C 1.12289(15) 0.73496(16) 0.27775(17) 0.0210(6) Uani 1 1 d . . . . .
C53 C 1.17375(15) 0.70124(18) 0.30998(18) 0.0249(7) Uani 1 1 d . . . . .
C54 C 1.16514(15) 0.63858(18) 0.33552(17) 0.0240(7) Uani 1 1 d . . . . .
C55 C 1.10527(16) 0.61091(16) 0.32844(16) 0.0221(7) Uani 1 1 d . . . . .
C56 C 1.05553(14) 0.64665(16) 0.29497(16) 0.0180(6) Uani 1 1 d . . . . .
C61 C 0.93426(14) 0.72279(14) 0.21551(15) 0.0144(6) Uani 1 1 d . . . . .
C62 C 0.93244(14) 0.67275(15) 0.16367(16) 0.0169(6) Uani 1 1 d . . . . .
C63 C 0.87758(16) 0.64691(15) 0.13024(17) 0.0205(6) Uani 1 1 d . . . . .
C64 C 0.81940(15) 0.67201(16) 0.14744(17) 0.0211(6) Uani 1 1 d . . . . .
C65 C 0.81756(15) 0.72114(16) 0.19839(17) 0.0209(6) Uani 1 1 d . . . . .
C66 C 0.87401(14) 0.74469(15) 0.23146(16) 0.0165(6) Uani 1 1 d . . . . .
C71 C 1.01604(15) 0.79650(16) 0.16110(16) 0.0196(6) Uani 1 1 d . . . . .
C72 C 1.05761(16) 0.77652(17) 0.10961(17) 0.0241(7) Uani 1 1 d . . . . .
C73 C 1.05975(18) 0.80473(19) 0.04103(18) 0.0311(8) Uani 1 1 d . . . . .
C74 C 1.0191(2) 0.85582(19) 0.02151(18) 0.0340(9) Uani 1 1 d . . . . .
C75 C 0.97732(18) 0.87792(18) 0.07022(19) 0.0288(8) Uani 1 1 d . . . . .
C76 C 0.97613(15) 0.84809(16) 0.13747(17) 0.0213(6) Uani 1 1 d . . . . .
F42 F 0.95435(8) 0.72532(8) 0.37640(9) 0.0186(4) Uani 1 1 d . . . . .
F43 F 0.95607(9) 0.79757(9) 0.49732(9) 0.0223(4) Uani 1 1 d . . . . .
F44 F 1.00447(10) 0.92242(10) 0.49902(10) 0.0293(4) Uani 1 1 d . . . . .
F45 F 1.05346(10) 0.97202(9) 0.37682(11) 0.0292(4) Uani 1 1 d . . . . .
F46 F 1.05067(9) 0.90296(9) 0.25561(10) 0.0251(4) Uani 1 1 d . . . . .
F52 F 1.13544(9) 0.79700(10) 0.25496(11) 0.0278(4) Uani 1 1 d . . . . .
F53 F 1.23232(9) 0.72920(11) 0.31671(12) 0.0343(5) Uani 1 1 d . . . . .
F54 F 1.21464(10) 0.60414(11) 0.36522(11) 0.0334(5) Uani 1 1 d . . . . .
F55 F 1.09601(10) 0.54941(10) 0.35274(10) 0.0289(4) Uani 1 1 d . . . . .
F56 F 0.99869(8) 0.61493(9) 0.29076(10) 0.0212(4) Uani 1 1 d . . . . .
F62 F 0.98793(8) 0.64711(9) 0.14269(9) 0.0206(4) Uani 1 1 d . . . . .
F63 F 0.87983(10) 0.59820(9) 0.08087(10) 0.0276(4) Uani 1 1 d . . . . .
F64 F 0.76550(9) 0.64770(10) 0.11512(11) 0.0307(5) Uani 1 1 d . . . . .
F65 F 0.76138(9) 0.74564(10) 0.21669(11) 0.0295(4) Uani 1 1 d . . . . .
F66 F 0.86665(8) 0.79274(9) 0.28125(10) 0.0221(4) Uani 1 1 d . . . . .
F72 F 1.09877(10) 0.72610(11) 0.12296(11) 0.0311(5) Uani 1 1 d . . . . .
F73 F 1.10120(12) 0.78246(13) -0.00654(12) 0.0448(6) Uani 1 1 d . . . . .
F74 F 1.02100(13) 0.88443(12) -0.04407(11) 0.0461(6) Uani 1 1 d . . . . .
F75 F 0.93815(11) 0.92869(11) 0.05270(12) 0.0399(6) Uani 1 1 d . . . . .
F76 F 0.93298(9) 0.87174(9) 0.18203(10) 0.0246(4) Uani 1 1 d . . . . .
B2 B 0.58982(15) 0.76520(16) 0.44720(18) 0.0145(6) Uani 1 1 d . . . . .
C81 C 0.57350(14) 0.79945(14) 0.52497(16) 0.0159(6) Uani 1 1 d . . . . .
C82 C 0.53233(15) 0.77605(16) 0.57511(17) 0.0196(6) Uani 1 1 d . . . . .
C83 C 0.52713(16) 0.80250(17) 0.64388(17) 0.0230(7) Uani 1 1 d . . . . .
C84 C 0.56445(17) 0.85518(17) 0.66556(17) 0.0243(7) Uani 1 1 d . . . . .
C85 C 0.60648(16) 0.88035(15) 0.61867(17) 0.0212(6) Uani 1 1 d . . . . .
C86 C 0.61029(14) 0.85233(15) 0.55136(16) 0.0173(6) Uani 1 1 d . . . . .
C91 C 0.66033(14) 0.73302(14) 0.47028(15) 0.0149(6) Uani 1 1 d . . . . .
C92 C 0.66513(15) 0.68149(15) 0.52023(16) 0.0192(6) Uani 1 1 d . . . . .
C93 C 0.72177(17) 0.65863(16) 0.55295(17) 0.0234(7) Uani 1 1 d . . . . .
C94 C 0.77801(16) 0.68746(17) 0.53557(19) 0.0273(8) Uani 1 1 d . . . . .
C95 C 0.77650(15) 0.73825(17) 0.48636(19) 0.0248(7) Uani 1 1 d . . . . .
C96 C 0.71870(15) 0.75962(15) 0.45480(17) 0.0190(6) Uani 1 1 d . . . . .
C101 C 0.53540(14) 0.71135(15) 0.41654(15) 0.0159(6) Uani 1 1 d . . . . .
C102 C 0.54547(14) 0.64740(16) 0.39313(16) 0.0177(6) Uani 1 1 d . . . . .
C103 C 0.49809(16) 0.60680(16) 0.36270(16) 0.0214(6) Uani 1 1 d . . . . .
C104 C 0.43754(16) 0.63077(19) 0.35124(17) 0.0258(7) Uani 1 1 d . . . . .
C105 C 0.42484(15) 0.69435(19) 0.37149(17) 0.0244(7) Uani 1 1 d . . . . .
C106 C 0.47300(15) 0.73240(17) 0.40399(17) 0.0214(6) Uani 1 1 d . . . . .
C111 C 0.59035(14) 0.81697(15) 0.37804(16) 0.0166(6) Uani 1 1 d . . . . .
C112 C 0.61210(14) 0.79481(15) 0.31260(17) 0.0179(6) Uani 1 1 d . . . . .
C113 C 0.61019(15) 0.83063(17) 0.24899(17) 0.0213(6) Uani 1 1 d . . . . .
C114 C 0.58457(16) 0.89327(17) 0.24856(18) 0.0246(7) Uani 1 1 d . . . . .
C115 C 0.56126(16) 0.91804(17) 0.31106(19) 0.0254(7) Uani 1 1 d . . . . .
C116 C 0.56440(15) 0.88009(16) 0.37383(17) 0.0205(6) Uani 1 1 d . . . . .
F82 F 0.49471(9) 0.72291(10) 0.55983(10) 0.0261(4) Uani 1 1 d . . . . .
F83 F 0.48657(11) 0.77586(11) 0.69002(11) 0.0354(5) Uani 1 1 d . . . . .
F84 F 0.56047(11) 0.88170(11) 0.73191(10) 0.0348(5) Uani 1 1 d . . . . .
F85 F 0.64362(10) 0.93160(9) 0.64004(10) 0.0285(4) Uani 1 1 d . . . . .
F86 F 0.65433(9) 0.87870(9) 0.50891(9) 0.0206(4) Uani 1 1 d . . . . .
F92 F 0.61137(9) 0.65217(9) 0.54115(9) 0.0221(4) Uani 1 1 d . . . . .
F93 F 0.72222(11) 0.60867(10) 0.60080(11) 0.0340(5) Uani 1 1 d . . . . .
F94 F 0.83375(10) 0.66671(11) 0.56678(13) 0.0409(6) Uani 1 1 d . . . . .
F95 F 0.83102(9) 0.76767(11) 0.46896(13) 0.0362(5) Uani 1 1 d . . . . .
F96 F 0.72317(8) 0.81023(9) 0.40750(10) 0.0229(4) Uani 1 1 d . . . . .
F102 F 0.60460(8) 0.62010(9) 0.39684(10) 0.0200(4) Uani 1 1 d . . . . .
F103 F 0.51166(10) 0.54459(10) 0.34322(11) 0.0287(4) Uani 1 1 d . . . . .
F104 F 0.39120(10) 0.59266(12) 0.32049(12) 0.0375(5) Uani 1 1 d . . . . .
F105 F 0.36525(9) 0.71898(12) 0.36135(12) 0.0355(5) Uani 1 1 d . . . . .
F106 F 0.45664(9) 0.79415(10) 0.42394(10) 0.0256(4) Uani 1 1 d . . . . .
F112 F 0.63717(9) 0.73330(9) 0.30905(9) 0.0205(4) Uani 1 1 d . . . . .
F113 F 0.63299(9) 0.80527(11) 0.18834(10) 0.0281(4) Uani 1 1 d . . . . .
F114 F 0.58263(10) 0.92962(11) 0.18736(11) 0.0332(5) Uani 1 1 d . . . . .
F115 F 0.53642(11) 0.97905(10) 0.31117(12) 0.0348(5) Uani 1 1 d . . . . .
F116 F 0.53959(10) 0.90837(10) 0.43219(10) 0.0281(4) Uani 1 1 d . . . . .
H H 0.2785(19) 0.4688(19) 0.574(2) 0.032(11) Uiso 1 1 d . . . . .
H1A H 0.188(2) 0.435(2) 0.547(2) 0.050(13) Uiso 1 1 d . . . . .
H1C H 1.1764(17) 0.9473(18) 0.717(2) 0.025(9) Uiso 1 1 d . . . . .
H1B H 1.196(2) 0.900(2) 0.629(3) 0.053(14) Uiso 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'
B B 0.0013 0.0007 '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'
Zr Zr -2.9673 0.5597 '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
_geom_angle_publ_flag
C1 W1 C2 37.73(11) . . ?
C1 W1 C10 118.54(13) . . ?
C2 W1 C10 148.72(13) . . ?
C1 W1 C5 37.06(13) . . ?
C2 W1 C5 60.02(12) . . ?
C10 W1 C5 89.16(14) . . ?
C1 W1 C6 121.17(12) . . ?
C2 W1 C6 156.56(12) . . ?
C10 W1 C6 35.88(14) . . ?
C5 W1 C6 110.56(13) . . ?
C1 W1 C7 147.79(12) . . ?
C2 W1 C7 151.48(13) . . ?
C10 W1 C7 59.67(14) . . ?
C5 W1 C7 146.29(13) . . ?
C6 W1 C7 36.24(12) . . ?
C1 W1 C9 140.93(13) . . ?
C2 W1 C9 140.89(13) . . ?
C10 W1 C9 35.97(14) . . ?
C5 W1 C9 103.92(14) . . ?
C6 W1 C9 59.77(13) . . ?
C7 W1 C9 59.08(13) . . ?
C1 W1 C3 62.25(12) . . ?
C2 W1 C3 36.06(13) . . ?
C10 W1 C3 124.98(14) . . ?
C5 W1 C3 59.50(12) . . ?
C6 W1 C3 160.85(14) . . ?
C7 W1 C3 148.30(12) . . ?
C9 W1 C3 104.88(14) . . ?
C1 W1 C8 175.62(13) . . ?
C2 W1 C8 142.53(12) . . ?
C10 W1 C8 59.09(13) . . ?
C5 W1 C8 138.69(13) . . ?
C6 W1 C8 59.52(12) . . ?
C7 W1 C8 35.36(12) . . ?
C9 W1 C8 34.94(13) . . ?
C3 W1 C8 115.54(13) . . ?
C1 W1 C4 61.50(13) . . ?
C2 W1 C4 59.17(13) . . ?
C10 W1 C4 93.12(14) . . ?
C5 W1 C4 35.66(13) . . ?
C6 W1 C4 127.29(13) . . ?
C7 W1 C4 145.77(13) . . ?
C9 W1 C4 86.69(14) . . ?
C3 W1 C4 34.96(13) . . ?
C8 W1 C4 114.39(13) . . ?
C1 W1 Zr1 46.07(8) . . ?
C2 W1 Zr1 70.86(8) . . ?
C10 W1 Zr1 107.66(10) . . ?
C5 W1 Zr1 73.74(9) . . ?
C6 W1 Zr1 86.03(9) . . ?
C7 W1 Zr1 102.06(8) . . ?
C9 W1 Zr1 143.10(10) . . ?
C3 W1 Zr1 104.95(9) . . ?
C8 W1 Zr1 137.40(9) . . ?
C4 W1 Zr1 106.19(10) . . ?
C1 W1 H 79.1(13) . . ?
C2 W1 H 78.3(13) . . ?
C10 W1 H 123.7(13) . . ?
C5 W1 H 114.7(13) . . ?
C6 W1 H 88.2(13) . . ?
C7 W1 H 77.9(13) . . ?
C9 W1 H 136.9(13) . . ?
C3 W1 H 110.7(13) . . ?
C8 W1 H 105.3(13) . . ?
C4 W1 H 136.3(13) . . ?
Zr1 W1 H 44.7(13) . . ?
C1 W1 H1A 113.7(16) . . ?
C2 W1 H1A 77.3(16) . . ?
C10 W1 H1A 126.7(16) . . ?
C5 W1 H1A 130.8(16) . . ?
C6 W1 H1A 118.0(16) . . ?
C7 W1 H1A 81.8(16) . . ?
C9 W1 H1A 93.9(16) . . ?
C3 W1 H1A 71.7(16) . . ?
C8 W1 H1A 68.1(16) . . ?
C4 W1 H1A 102.4(16) . . ?
Zr1 W1 H1A 115.9(16) . . ?
H W1 H1A 76(2) . . ?
C1 Zr1 C14 103.97(11) . . ?
C1 Zr1 C20 133.19(13) . . ?
C14 Zr1 C20 87.61(12) . . ?
C1 Zr1 C19 104.65(13) . . ?
C14 Zr1 C19 77.98(12) . . ?
C20 Zr1 C19 32.89(13) . . ?
C1 Zr1 C16 120.13(12) . . ?
C14 Zr1 C16 119.91(11) . . ?
C20 Zr1 C16 32.49(12) . . ?
C19 Zr1 C16 54.03(12) . . ?
C1 Zr1 C13 79.41(12) . . ?
C14 Zr1 C13 32.94(10) . . ?
C20 Zr1 C13 120.50(12) . . ?
C19 Zr1 C13 105.20(11) . . ?
C16 Zr1 C13 152.85(11) . . ?
C1 Zr1 C18 79.06(12) . . ?
C14 Zr1 C18 103.43(12) . . ?
C20 Zr1 C18 54.15(13) . . ?
C19 Zr1 C18 32.56(13) . . ?
C16 Zr1 C18 53.92(12) . . ?
C13 Zr1 C18 119.77(12) . . ?
C1 Zr1 C15 133.27(12) . . ?
C14 Zr1 C15 32.67(11) . . ?
C20 Zr1 C15 76.75(12) . . ?
C19 Zr1 C15 85.54(13) . . ?
C16 Zr1 C15 102.95(12) . . ?
C13 Zr1 C15 54.07(11) . . ?
C18 Zr1 C15 117.83(12) . . ?
C1 Zr1 C17 87.93(12) . . ?
C14 Zr1 C17 131.86(11) . . ?
C20 Zr1 C17 53.97(12) . . ?
C19 Zr1 C17 53.93(12) . . ?
C16 Zr1 C17 32.52(12) . . ?
C13 Zr1 C17 152.01(11) . . ?
C18 Zr1 C17 32.49(11) . . ?
C15 Zr1 C17 130.72(12) . . ?
C1 Zr1 C11 122.44(13) . . ?
C14 Zr1 C11 53.79(11) . . ?
C20 Zr1 C11 101.18(13) . . ?
C19 Zr1 C11 117.29(13) . . ?
C16 Zr1 C11 116.17(13) . . ?
C13 Zr1 C11 53.67(12) . . ?
C18 Zr1 C11 149.83(13) . . ?
C15 Zr1 C11 32.22(12) . . ?
C17 Zr1 C11 148.59(12) . . ?
C1 Zr1 C12 90.27(12) . . ?
C14 Zr1 C12 53.87(11) . . ?
C20 Zr1 C12 130.15(13) . . ?
C19 Zr1 C12 131.80(12) . . ?
C16 Zr1 C12 148.07(13) . . ?
C13 Zr1 C12 32.25(11) . . ?
C18 Zr1 C12 152.00(12) . . ?
C15 Zr1 C12 53.60(12) . . ?
C17 Zr1 C12 174.26(11) . . ?
C11 Zr1 C12 32.30(13) . . ?
C1 Zr1 W1 46.26(8) . . ?
C14 Zr1 W1 137.36(8) . . ?
C20 Zr1 W1 134.58(9) . . ?
C19 Zr1 W1 131.88(10) . . ?
C16 Zr1 W1 102.66(8) . . ?
C13 Zr1 W1 104.48(7) . . ?
C18 Zr1 W1 99.39(9) . . ?
C15 Zr1 W1 142.49(9) . . ?
C17 Zr1 W1 83.53(8) . . ?
C11 Zr1 W1 110.78(9) . . ?
C12 Zr1 W1 91.29(8) . . ?
C1 Zr1 H 69.6(10) . . ?
C14 Zr1 H 119.5(10) . . ?
C20 Zr1 H 141.8(10) . . ?
C19 Zr1 H 162.3(10) . . ?
C16 Zr1 H 113.3(10) . . ?
C13 Zr1 H 90.5(10) . . ?
C18 Zr1 H 131.3(10) . . ?
C15 Zr1 H 110.8(10) . . ?
C17 Zr1 H 108.5(10) . . ?
C11 Zr1 H 78.6(10) . . ?
C12 Zr1 H 65.8(10) . . ?
W1 Zr1 H 32.8(10) . . ?
C5 C1 C2 103.0(3) . . ?
C5 C1 Zr1 126.1(2) . . ?
C2 C1 Zr1 117.4(2) . . ?
C5 C1 W1 72.62(19) . . ?
C2 C1 W1 71.19(18) . . ?
Zr1 C1 W1 87.67(11) . . ?
C3 C2 C1 110.8(3) . . ?
C3 C2 W1 74.83(19) . . ?
C1 C2 W1 71.08(17) . . ?
C3 C2 H2 124.6 . . ?
C1 C2 H2 124.6 . . ?
W1 C2 H2 121.1 . . ?
C4 C3 C2 107.3(3) . . ?
C4 C3 W1 73.46(19) . . ?
C2 C3 W1 69.11(18) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
W1 C3 H3 122.7 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 W1 71.58(19) . . ?
C5 C4 W1 69.49(18) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
W1 C4 H4 124.6 . . ?
C4 C5 C1 110.8(3) . . ?
C4 C5 W1 74.8(2) . . ?
C1 C5 W1 70.32(18) . . ?
C4 C5 H5 124.6 . . ?
C1 C5 H5 124.6 . . ?
W1 C5 H5 121.8 . . ?
C10 C6 C7 106.8(3) . . ?
C10 C6 W1 71.5(2) . . ?
C7 C6 W1 72.07(18) . . ?
C10 C6 H6 126.6 . . ?
C7 C6 H6 126.6 . . ?
W1 C6 H6 121.6 . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 W1 73.93(19) . . ?
C6 C7 W1 71.69(19) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
W1 C7 H7 120.3 . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 W1 71.2(2) . . ?
C7 C8 W1 70.70(18) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
W1 C8 H8 123.7 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 W1 73.8(2) . . ?
C10 C9 W1 70.9(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
W1 C9 H9 121.1 . . ?
C6 C10 C9 108.5(3) . . ?
C6 C10 W1 72.7(2) . . ?
C9 C10 W1 73.1(2) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
W1 C10 H10 120.2 . . ?
C15 C11 C12 108.1(3) . . ?
C15 C11 Zr1 73.0(2) . . ?
C12 C11 Zr1 74.0(2) . . ?
C15 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
Zr1 C11 H11 119.0 . . ?
C13 C12 C11 107.8(3) . . ?
C13 C12 Zr1 72.22(19) . . ?
C11 C12 Zr1 73.7(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Zr1 C12 H12 119.8 . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 Zr1 75.54(19) . . ?
C14 C13 Zr1 72.55(18) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Zr1 C13 H13 117.9 . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 Zr1 75.24(19) . . ?
C13 C14 Zr1 74.52(18) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
Zr1 C14 H14 116.4 . . ?
C11 C15 C14 107.9(3) . . ?
C11 C15 Zr1 74.8(2) . . ?
C14 C15 Zr1 72.10(19) . . ?
C11 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Zr1 C15 H15 118.9 . . ?
C20 C16 C17 108.5(3) . . ?
C20 C16 Zr1 73.16(19) . . ?
C17 C16 Zr1 74.87(18) . . ?
C20 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
Zr1 C16 H16 118.1 . . ?
C16 C17 C18 107.6(3) . . ?
C16 C17 Zr1 72.61(19) . . ?
C18 C17 Zr1 73.47(19) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
Zr1 C17 H17 119.6 . . ?
C19 C18 C17 107.8(3) . . ?
C19 C18 Zr1 72.7(2) . . ?
C17 C18 Zr1 74.04(19) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Zr1 C18 H18 119.1 . . ?
C18 C19 C20 108.0(3) . . ?
C18 C19 Zr1 74.75(19) . . ?
C20 C19 Zr1 73.1(2) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Zr1 C19 H19 118.1 . . ?
C16 C20 C19 108.0(3) . . ?
C16 C20 Zr1 74.36(19) . . ?
C19 C20 Zr1 73.96(19) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Zr1 C20 H20 117.7 . . ?
C25 W2 C21 38.23(15) . . ?
C25 W2 C22 60.22(16) . . ?
C21 W2 C22 37.32(15) . . ?
C25 W2 C27 147.78(16) . . ?
C21 W2 C27 121.81(15) . . ?
C22 W2 C27 89.91(15) . . ?
C25 W2 C26 159.29(15) . . ?
C21 W2 C26 121.82(14) . . ?
C22 W2 C26 108.00(14) . . ?
C27 W2 C26 35.77(15) . . ?
C25 W2 C28 138.22(16) . . ?
C21 W2 C28 145.43(16) . . ?
C22 W2 C28 108.15(16) . . ?
C27 W2 C28 35.96(16) . . ?
C26 W2 C28 59.50(15) . . ?
C25 W2 C24 36.02(17) . . ?
C21 W2 C24 63.14(16) . . ?
C22 W2 C24 60.22(15) . . ?
C27 W2 C24 120.28(17) . . ?
C26 W2 C24 155.94(17) . . ?
C28 W2 C24 102.29(17) . . ?
C25 W2 C30 152.84(16) . . ?
C21 W2 C30 145.97(15) . . ?
C22 W2 C30 144.12(15) . . ?
C27 W2 C30 59.37(14) . . ?
C26 W2 C30 36.16(14) . . ?
C28 W2 C30 58.44(15) . . ?
C24 W2 C30 149.68(16) . . ?
C25 W2 C23 59.88(17) . . ?
C21 W2 C23 62.14(17) . . ?
C22 W2 C23 35.43(16) . . ?
C27 W2 C23 89.02(16) . . ?
C26 W2 C23 121.74(15) . . ?
C28 W2 C23 87.31(17) . . ?
C24 W2 C23 36.31(15) . . ?
C30 W2 C23 144.95(15) . . ?
C25 W2 C29 140.48(14) . . ?
C21 W2 C29 178.71(14) . . ?
C22 W2 C29 143.06(15) . . ?
C27 W2 C29 59.23(14) . . ?
C26 W2 C29 59.47(13) . . ?
C28 W2 C29 34.91(15) . . ?
C24 W2 C29 115.76(15) . . ?
C30 W2 C29 34.97(15) . . ?
C23 W2 C29 117.48(16) . . ?
C25 W2 Zr2 71.62(12) . . ?
C21 W2 Zr2 46.22(11) . . ?
C22 W2 Zr2 74.16(12) . . ?
C27 W2 Zr2 114.08(12) . . ?
C26 W2 Zr2 89.11(10) . . ?
C28 W2 Zr2 148.07(11) . . ?
C24 W2 Zr2 105.85(12) . . ?
C30 W2 Zr2 100.34(11) . . ?
C23 W2 Zr2 106.79(12) . . ?
C29 W2 Zr2 134.48(11) . . ?
C25 W2 H1C 80.5(14) . . ?
C21 W2 H1C 116.2(14) . . ?
C22 W2 H1C 136.2(14) . . ?
C27 W2 H1C 121.0(14) . . ?
C26 W2 H1C 115.1(14) . . ?
C28 W2 H1C 87.7(14) . . ?
C24 W2 H1C 76.8(14) . . ?
C30 W2 H1C 79.1(14) . . ?
C23 W2 H1C 109.1(14) . . ?
C29 W2 H1C 62.7(14) . . ?
Zr2 W2 H1C 113.0(14) . . ?
C25 W2 H1B 81.6(15) . . ?
C21 W2 H1B 79.9(15) . . ?
C22 W2 H1B 115.1(15) . . ?
C27 W2 H1B 125.3(15) . . ?
C26 W2 H1B 89.5(15) . . ?
C28 W2 H1B 133.0(15) . . ?
C24 W2 H1B 114.3(15) . . ?
C30 W2 H1B 75.6(15) . . ?
C23 W2 H1B 139.4(15) . . ?
C29 W2 H1B 100.1(15) . . ?
Zr2 W2 H1B 43.3(15) . . ?
H1C W2 H1B 74(2) . . ?
C21 Zr2 C35 112.27(16) . . ?
C21 Zr2 C40 100.86(18) . . ?
C35 Zr2 C40 79.54(15) . . ?
C21 Zr2 C34 83.12(15) . . ?
C35 Zr2 C34 33.25(14) . . ?
C40 Zr2 C34 100.44(15) . . ?
C21 Zr2 C31 137.25(15) . . ?
C35 Zr2 C31 32.93(16) . . ?
C40 Zr2 C31 95.00(17) . . ?
C34 Zr2 C31 54.90(16) . . ?
C21 Zr2 C36 131.46(18) . . ?
C35 Zr2 C36 79.83(15) . . ?
C40 Zr2 C36 32.71(18) . . ?
C34 Zr2 C36 111.34(15) . . ?
C31 Zr2 C36 77.88(17) . . ?
C21 Zr2 C37 123.83(17) . . ?
C35 Zr2 C37 110.65(16) . . ?
C40 Zr2 C37 54.34(17) . . ?
C34 Zr2 C37 143.58(15) . . ?
C31 Zr2 C37 97.64(17) . . ?
C36 Zr2 C37 33.02(15) . . ?
C21 Zr2 C38 92.18(18) . . ?
C35 Zr2 C38 131.29(14) . . ?
C40 Zr2 C38 54.05(15) . . ?
C34 Zr2 C38 152.83(16) . . ?
C31 Zr2 C38 128.51(17) . . ?
C36 Zr2 C38 53.61(16) . . ?
C37 Zr2 C38 31.65(18) . . ?
C21 Zr2 C39 78.09(18) . . ?
C35 Zr2 C39 109.90(16) . . ?
C40 Zr2 C39 32.81(16) . . ?
C34 Zr2 C39 120.44(17) . . ?
C31 Zr2 C39 127.53(16) . . ?
C36 Zr2 C39 54.3(2) . . ?
C37 Zr2 C39 54.1(2) . . ?
C38 Zr2 C39 32.96(18) . . ?
C21 Zr2 C32 117.17(14) . . ?
C35 Zr2 C32 54.05(15) . . ?
C40 Zr2 C32 127.62(16) . . ?
C34 Zr2 C32 54.12(15) . . ?
C31 Zr2 C32 32.72(14) . . ?
C36 Zr2 C32 107.85(17) . . ?
C37 Zr2 C32 116.91(18) . . ?
C38 Zr2 C32 146.56(19) . . ?
C39 Zr2 C32 160.25(16) . . ?
C21 Zr2 C33 86.86(14) . . ?
C35 Zr2 C33 54.03(14) . . ?
C40 Zr2 C33 131.68(15) . . ?
C34 Zr2 C33 32.59(14) . . ?
C31 Zr2 C33 54.00(14) . . ?
C36 Zr2 C33 130.48(15) . . ?
C37 Zr2 C33 148.80(17) . . ?
C38 Zr2 C33 174.27(14) . . ?
C39 Zr2 C33 151.52(17) . . ?
C32 Zr2 C33 32.11(14) . . ?
C21 Zr2 W2 45.60(10) . . ?
C35 Zr2 W2 135.65(10) . . ?
C40 Zr2 W2 134.43(13) . . ?
C34 Zr2 W2 103.49(10) . . ?
C31 Zr2 W2 130.44(11) . . ?
C36 Zr2 W2 144.51(11) . . ?
C37 Zr2 W2 112.90(11) . . ?
C38 Zr2 W2 91.74(11) . . ?
C39 Zr2 W2 102.02(12) . . ?
C32 Zr2 W2 97.73(10) . . ?
C33 Zr2 W2 83.55(9) . . ?
C21 Zr2 H1B 70.4(12) . . ?
C35 Zr2 H1B 159.4(12) . . ?
C40 Zr2 H1B 120.6(12) . . ?
C34 Zr2 H1B 134.0(12) . . ?
C31 Zr2 H1B 132.0(12) . . ?
C36 Zr2 H1B 114.4(13) . . ?
C37 Zr2 H1B 81.5(12) . . ?
C38 Zr2 H1B 67.4(12) . . ?
C39 Zr2 H1B 90.7(12) . . ?
C32 Zr2 H1B 105.9(12) . . ?
C33 Zr2 H1B 107.0(12) . . ?
W2 Zr2 H1B 32.5(12) . . ?
C22 C21 C25 101.9(4) . . ?
C22 C21 W2 72.1(2) . . ?
C25 C21 W2 70.7(2) . . ?
C22 C21 Zr2 126.4(3) . . ?
C25 C21 Zr2 118.1(3) . . ?
W2 C21 Zr2 88.18(14) . . ?
C23 C22 C21 112.4(4) . . ?
C23 C22 W2 74.9(2) . . ?
C21 C22 W2 70.6(2) . . ?
C23 C22 H22 123.8 . . ?
C21 C22 H22 123.8 . . ?
W2 C22 H22 122.2 . . ?
C22 C23 C24 107.4(4) . . ?
C22 C23 W2 69.7(2) . . ?
C24 C23 W2 70.9(2) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 H23 126.3 . . ?
W2 C23 H23 124.7 . . ?
C25 C24 C23 106.3(4) . . ?
C25 C24 W2 69.4(2) . . ?
C23 C24 W2 72.8(2) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
W2 C24 H24 122.7 . . ?
C24 C25 C21 111.9(4) . . ?
C24 C25 W2 74.6(2) . . ?
C21 C25 W2 71.0(2) . . ?
C24 C25 H25 124.0 . . ?
C21 C25 H25 124.0 . . ?
W2 C25 H25 121.9 . . ?
C27 C26 C30 106.6(3) . . ?
C27 C26 W2 71.4(2) . . ?
C30 C26 W2 72.6(2) . . ?
C27 C26 H26 126.7 . . ?
C30 C26 H26 126.7 . . ?
W2 C26 H26 121.1 . . ?
C26 C27 C28 108.1(3) . . ?
C26 C27 W2 72.8(2) . . ?
C28 C27 W2 72.9(2) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
W2 C27 H27 120.1 . . ?
C29 C28 C27 108.9(4) . . ?
C29 C28 W2 74.1(2) . . ?
C27 C28 W2 71.1(2) . . ?
C29 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
W2 C28 H28 120.9 . . ?
C28 C29 C30 107.7(4) . . ?
C28 C29 W2 71.0(2) . . ?
C30 C29 W2 71.5(2) . . ?
C28 C29 H29 126.2 . . ?
C30 C29 H29 126.2 . . ?
W2 C29 H29 123.0 . . ?
C29 C30 C26 108.7(3) . . ?
C29 C30 W2 73.5(2) . . ?
C26 C30 W2 71.2(2) . . ?
C29 C30 H30 125.6 . . ?
C26 C30 H30 125.6 . . ?
W2 C30 H30 121.3 . . ?
C35 C31 C32 107.4(4) . . ?
C35 C31 Zr2 72.9(2) . . ?
C32 C31 Zr2 75.1(2) . . ?
C35 C31 H31 126.3 . . ?
C32 C31 H31 126.3 . . ?
Zr2 C31 H31 117.7 . . ?
C33 C32 C31 108.3(4) . . ?
C33 C32 Zr2 74.2(2) . . ?
C31 C32 Zr2 72.2(2) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
Zr2 C32 H32 119.6 . . ?
C32 C33 C34 108.6(4) . . ?
C32 C33 Zr2 73.7(2) . . ?
C34 C33 Zr2 71.9(2) . . ?
C32 C33 H33 125.7 . . ?
C34 C33 H33 125.7 . . ?
Zr2 C33 H33 120.4 . . ?
C33 C34 C35 107.0(4) . . ?
C33 C34 Zr2 75.5(2) . . ?
C35 C34 Zr2 72.8(2) . . ?
C33 C34 H34 126.5 . . ?
C35 C34 H34 126.5 . . ?
Zr2 C34 H34 117.3 . . ?
C31 C35 C34 108.6(4) . . ?
C31 C35 Zr2 74.2(2) . . ?
C34 C35 Zr2 73.9(2) . . ?
C31 C35 H35 125.7 . . ?
C34 C35 H35 125.7 . . ?
Zr2 C35 H35 118.1 . . ?
C40 C36 C37 107.5(5) . . ?
C40 C36 Zr2 73.1(2) . . ?
C37 C36 Zr2 73.6(2) . . ?
C40 C36 H36 126.3 . . ?
C37 C36 H36 126.3 . . ?
Zr2 C36 H36 118.9 . . ?
C38 C37 C36 108.4(5) . . ?
C38 C37 Zr2 75.1(3) . . ?
C36 C37 Zr2 73.3(2) . . ?
C38 C37 H37 125.8 . . ?
C36 C37 H37 125.8 . . ?
Zr2 C37 H37 117.8 . . ?
C37 C38 C39 109.2(4) . . ?
C37 C38 Zr2 73.3(2) . . ?
C39 C38 Zr2 73.6(2) . . ?
C37 C38 H38 125.4 . . ?
C39 C38 H38 125.4 . . ?
Zr2 C38 H38 119.5 . . ?
C40 C39 C38 106.1(5) . . ?
C40 C39 Zr2 72.0(3) . . ?
C38 C39 Zr2 73.4(3) . . ?
C40 C39 H39 127.0 . . ?
C38 C39 H39 127.0 . . ?
Zr2 C39 H39 119.6 . . ?
C36 C40 C39 108.8(5) . . ?
C36 C40 Zr2 74.2(2) . . ?
C39 C40 Zr2 75.2(2) . . ?
C36 C40 H40 125.6 . . ?
C39 C40 H40 125.6 . . ?
Zr2 C40 H40 117.0 . . ?
C71 B1 C51 114.1(2) . . ?
C71 B1 C41 113.9(3) . . ?
C51 B1 C41 100.3(2) . . ?
C71 B1 C61 99.7(2) . . ?
C51 B1 C61 115.5(2) . . ?
C41 B1 C61 114.0(2) . . ?
C42 C41 C46 113.3(3) . . ?
C42 C41 B1 119.6(3) . . ?
C46 C41 B1 126.6(3) . . ?
F42 C42 C43 115.8(3) . . ?
F42 C42 C41 119.3(3) . . ?
C43 C42 C41 124.9(3) . . ?
F43 C43 C44 120.0(3) . . ?
F43 C43 C42 121.2(3) . . ?
C44 C43 C42 118.8(3) . . ?
F44 C44 C45 120.5(3) . . ?
F44 C44 C43 120.3(3) . . ?
C45 C44 C43 119.2(3) . . ?
F45 C45 C44 119.8(3) . . ?
F45 C45 C46 120.3(3) . . ?
C44 C45 C46 119.9(3) . . ?
F46 C46 C45 114.9(3) . . ?
F46 C46 C41 121.2(3) . . ?
C45 C46 C41 123.8(3) . . ?
C56 C51 C52 113.1(3) . . ?
C56 C51 B1 127.3(3) . . ?
C52 C51 B1 118.9(3) . . ?
F52 C52 C53 115.7(3) . . ?
F52 C52 C51 119.7(3) . . ?
C53 C52 C51 124.5(3) . . ?
F53 C53 C54 119.5(3) . . ?
F53 C53 C52 120.8(3) . . ?
C54 C53 C52 119.6(3) . . ?
F54 C54 C53 120.5(3) . . ?
F54 C54 C55 120.7(3) . . ?
C53 C54 C55 118.8(3) . . ?
F55 C55 C54 119.7(3) . . ?
F55 C55 C56 120.9(3) . . ?
C54 C55 C56 119.5(3) . . ?
F56 C56 C51 120.9(3) . . ?
F56 C56 C55 114.7(3) . . ?
C51 C56 C55 124.4(3) . . ?
C66 C61 C62 112.8(3) . . ?
C66 C61 B1 126.6(3) . . ?
C62 C61 B1 119.3(3) . . ?
F62 C62 C63 116.1(3) . . ?
F62 C62 C61 119.0(3) . . ?
C63 C62 C61 124.9(3) . . ?
F63 C63 C64 119.5(3) . . ?
F63 C63 C62 121.3(3) . . ?
C64 C63 C62 119.2(3) . . ?
F64 C64 C65 120.9(3) . . ?
F64 C64 C63 120.0(3) . . ?
C65 C64 C63 119.1(3) . . ?
F65 C65 C64 120.0(3) . . ?
F65 C65 C66 120.4(3) . . ?
C64 C65 C66 119.6(3) . . ?
F66 C66 C65 114.7(3) . . ?
F66 C66 C61 120.9(3) . . ?
C65 C66 C61 124.4(3) . . ?
C72 C71 C76 113.3(3) . . ?
C72 C71 B1 126.9(3) . . ?
C76 C71 B1 119.1(3) . . ?
F72 C72 C71 121.2(3) . . ?
F72 C72 C73 115.0(3) . . ?
C71 C72 C73 123.8(3) . . ?
F73 C73 C74 119.7(3) . . ?
F73 C73 C72 120.6(4) . . ?
C74 C73 C72 119.7(3) . . ?
F74 C74 C75 120.2(4) . . ?
F74 C74 C73 120.7(4) . . ?
C75 C74 C73 119.1(3) . . ?
F75 C75 C74 120.0(3) . . ?
F75 C75 C76 120.5(3) . . ?
C74 C75 C76 119.5(4) . . ?
F76 C76 C75 116.1(3) . . ?
F76 C76 C71 119.4(3) . . ?
C75 C76 C71 124.6(3) . . ?
C81 B2 C111 114.6(2) . . ?
C81 B2 C91 99.8(2) . . ?
C111 B2 C91 113.8(2) . . ?
C81 B2 C101 113.6(2) . . ?
C111 B2 C101 100.9(2) . . ?
C91 B2 C101 114.9(2) . . ?
C82 C81 C86 112.7(3) . . ?
C82 C81 B2 127.3(3) . . ?
C86 C81 B2 119.3(3) . . ?
F82 C82 C81 120.8(3) . . ?
F82 C82 C83 114.9(3) . . ?
C81 C82 C83 124.3(3) . . ?
F83 C83 C84 119.9(3) . . ?
F83 C83 C82 120.5(3) . . ?
C84 C83 C82 119.6(3) . . ?
F84 C84 C85 120.2(3) . . ?
F84 C84 C83 120.9(3) . . ?
C85 C84 C83 119.0(3) . . ?
F85 C85 C84 119.1(3) . . ?
F85 C85 C86 121.5(3) . . ?
C84 C85 C86 119.4(3) . . ?
F86 C86 C85 115.9(3) . . ?
F86 C86 C81 119.0(3) . . ?
C85 C86 C81 125.1(3) . . ?
C96 C91 C92 113.4(3) . . ?
C96 C91 B2 125.9(3) . . ?
C92 C91 B2 119.8(3) . . ?
F92 C92 C93 116.2(3) . . ?
F92 C92 C91 119.2(3) . . ?
C93 C92 C91 124.6(3) . . ?
F93 C93 C94 120.0(3) . . ?
F93 C93 C92 120.8(3) . . ?
C94 C93 C92 119.2(3) . . ?
F94 C94 C95 120.3(3) . . ?
F94 C94 C93 120.6(3) . . ?
C95 C94 C93 119.1(3) . . ?
F95 C95 C94 120.1(3) . . ?
F95 C95 C96 119.9(3) . . ?
C94 C95 C96 119.9(3) . . ?
F96 C96 C91 121.5(3) . . ?
F96 C96 C95 114.6(3) . . ?
C91 C96 C95 123.9(3) . . ?
C102 C101 C106 113.3(3) . . ?
C102 C101 B2 127.4(3) . . ?
C106 C101 B2 118.9(3) . . ?
F102 C102 C101 121.4(3) . . ?
F102 C102 C103 114.4(3) . . ?
C101 C102 C103 124.2(3) . . ?
F103 C103 C104 120.1(3) . . ?
F103 C103 C102 120.4(3) . . ?
C104 C103 C102 119.6(3) . . ?
F104 C104 C103 120.5(3) . . ?
F104 C104 C105 120.5(3) . . ?
C103 C104 C105 119.0(3) . . ?
F105 C105 C104 120.2(3) . . ?
F105 C105 C106 120.3(3) . . ?
C104 C105 C106 119.5(3) . . ?
F106 C106 C105 116.2(3) . . ?
F106 C106 C101 119.4(3) . . ?
C105 C106 C101 124.3(3) . . ?
C112 C111 C116 113.3(3) . . ?
C112 C111 B2 118.9(3) . . ?
C116 C111 B2 127.4(3) . . ?
F112 C112 C113 115.8(3) . . ?
F112 C112 C111 119.1(3) . . ?
C113 C112 C111 125.1(3) . . ?
F113 C113 C112 120.9(3) . . ?
F113 C113 C114 120.3(3) . . ?
C112 C113 C114 118.8(3) . . ?
F114 C114 C115 120.6(3) . . ?
F114 C114 C113 120.1(3) . . ?
C115 C114 C113 119.3(3) . . ?
F115 C115 C114 119.7(3) . . ?
F115 C115 C116 120.6(3) . . ?
C114 C115 C116 119.7(3) . . ?
F116 C116 C115 115.3(3) . . ?
F116 C116 C111 120.9(3) . . ?
C115 C116 C111 123.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 2.250(3) . ?
W1 C2 2.252(3) . ?
W1 C10 2.280(3) . ?
W1 C5 2.281(3) . ?
W1 C6 2.296(3) . ?
W1 C7 2.301(3) . ?
W1 C9 2.309(3) . ?
W1 C3 2.326(3) . ?
W1 C8 2.342(3) . ?
W1 C4 2.351(3) . ?
W1 Zr1 3.1120(3) . ?
W1 H 1.72(4) . ?
W1 H1A 1.63(5) . ?
Zr1 C1 2.243(3) . ?
Zr1 C14 2.479(3) . ?
Zr1 C20 2.480(3) . ?
Zr1 C19 2.490(3) . ?
Zr1 C16 2.495(3) . ?
Zr1 C13 2.504(3) . ?
Zr1 C18 2.517(3) . ?
Zr1 C15 2.519(3) . ?
Zr1 C17 2.524(3) . ?
Zr1 C11 2.542(4) . ?
Zr1 C12 2.546(3) . ?
Zr1 H 2.24(4) . ?
C1 C5 1.441(5) . ?
C1 C2 1.456(4) . ?
C2 C3 1.419(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.409(6) . ?
C6 C7 1.430(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.411(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.405(5) . ?
C11 C12 1.416(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.392(5) . ?
C16 C17 1.406(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
W2 C25 2.240(4) . ?
W2 C21 2.244(4) . ?
W2 C22 2.264(4) . ?
W2 C27 2.272(4) . ?
W2 C26 2.290(3) . ?
W2 C28 2.295(4) . ?
W2 C24 2.307(4) . ?
W2 C30 2.308(4) . ?
W2 C23 2.332(4) . ?
W2 C29 2.334(4) . ?
W2 Zr2 3.1396(4) . ?
W2 H1C 1.50(4) . ?
W2 H1B 1.74(5) . ?
Zr2 C21 2.268(4) . ?
Zr2 C35 2.464(4) . ?
Zr2 C40 2.476(4) . ?
Zr2 C34 2.478(4) . ?
Zr2 C31 2.480(4) . ?
Zr2 C36 2.489(4) . ?
Zr2 C37 2.493(4) . ?
Zr2 C38 2.515(4) . ?
Zr2 C39 2.517(4) . ?
Zr2 C32 2.518(4) . ?
Zr2 C33 2.523(4) . ?
Zr2 H1B 2.22(5) . ?
C21 C22 1.443(6) . ?
C21 C25 1.468(6) . ?
C22 C23 1.400(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.446(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.407(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.401(6) . ?
C26 C30 1.427(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C35 1.401(7) . ?
C31 C32 1.408(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.404(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.414(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C40 1.398(8) . ?
C36 C37 1.416(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.427(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.411(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
B1 C71 1.649(4) . ?
B1 C51 1.652(4) . ?
B1 C41 1.653(4) . ?
B1 C61 1.660(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.392(4) . ?
C42 F42 1.354(3) . ?
C42 C43 1.384(4) . ?
C43 F43 1.337(4) . ?
C43 C44 1.380(5) . ?
C44 F44 1.343(4) . ?
C44 C45 1.373(5) . ?
C45 F45 1.348(4) . ?
C45 C46 1.385(4) . ?
C46 F46 1.353(4) . ?
C51 C56 1.378(4) . ?
C51 C52 1.397(4) . ?
C52 F52 1.356(4) . ?
C52 C53 1.376(5) . ?
C53 F53 1.355(4) . ?
C53 C54 1.370(5) . ?
C54 F54 1.344(4) . ?
C54 C55 1.378(5) . ?
C55 F55 1.342(4) . ?
C55 C56 1.388(4) . ?
C56 F56 1.356(3) . ?
C61 C66 1.390(4) . ?
C61 C62 1.393(4) . ?
C62 F62 1.354(3) . ?
C62 C63 1.380(4) . ?
C63 F63 1.346(4) . ?
C63 C64 1.379(5) . ?
C64 F64 1.344(3) . ?
C64 C65 1.371(5) . ?
C65 F65 1.342(4) . ?
C65 C66 1.388(4) . ?
C66 F66 1.354(3) . ?
C71 C72 1.388(5) . ?
C71 C76 1.395(5) . ?
C72 F72 1.353(4) . ?
C72 C73 1.392(5) . ?
C73 F73 1.350(4) . ?
C73 C74 1.377(6) . ?
C74 F74 1.344(4) . ?
C74 C75 1.368(6) . ?
C75 F75 1.346(4) . ?
C75 C76 1.382(5) . ?
C76 F76 1.347(4) . ?
B2 C81 1.648(4) . ?
B2 C111 1.653(4) . ?
B2 C91 1.654(4) . ?
B2 C101 1.658(4) . ?
C81 C82 1.386(4) . ?
C81 C86 1.393(4) . ?
C82 F82 1.356(3) . ?
C82 C83 1.388(4) . ?
C83 F83 1.352(4) . ?
C83 C84 1.371(5) . ?
C84 F84 1.344(4) . ?
C84 C85 1.370(5) . ?
C85 F85 1.345(4) . ?
C85 C86 1.372(4) . ?
C86 F86 1.356(3) . ?
C91 C96 1.386(4) . ?
C91 C92 1.393(4) . ?
C92 F92 1.353(4) . ?
C92 C93 1.385(4) . ?
C93 F93 1.343(4) . ?
C93 C94 1.374(5) . ?
C94 F94 1.344(4) . ?
C94 C95 1.372(5) . ?
C95 F95 1.347(4) . ?
C95 C96 1.387(4) . ?
C96 F96 1.353(4) . ?
C101 C102 1.386(4) . ?
C101 C106 1.387(4) . ?
C102 F102 1.359(4) . ?
C102 C103 1.386(4) . ?
C103 F103 1.346(4) . ?
C103 C104 1.368(5) . ?
C104 F104 1.344(4) . ?
C104 C105 1.372(5) . ?
C105 F105 1.352(4) . ?
C105 C106 1.383(5) . ?
C106 F106 1.354(4) . ?
C111 C112 1.390(4) . ?
C111 C116 1.391(4) . ?
C112 F112 1.356(4) . ?
C112 C113 1.379(4) . ?
C113 F113 1.345(4) . ?
C113 C114 1.379(5) . ?
C114 F114 1.347(4) . ?
C114 C115 1.374(5) . ?
C115 F115 1.342(4) . ?
C115 C116 1.389(5) . ?
C116 F116 1.351(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.5(3) . . . . ?
Zr1 C1 C2 C3 141.7(2) . . . . ?
W1 C1 C2 C3 64.8(2) . . . . ?
C5 C1 C2 W1 -66.3(2) . . . . ?
Zr1 C1 C2 W1 76.98(18) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
W1 C2 C3 C4 64.0(2) . . . . ?
C1 C2 C3 W1 -62.4(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
W1 C3 C4 C5 60.2(2) . . . . ?
C2 C3 C4 W1 -61.2(2) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
W1 C4 C5 C1 61.6(2) . . . . ?
C3 C4 C5 W1 -61.5(2) . . . . ?
C2 C1 C5 C4 0.9(4) . . . . ?
Zr1 C1 C5 C4 -138.1(3) . . . . ?
W1 C1 C5 C4 -64.4(2) . . . . ?
C2 C1 C5 W1 65.2(2) . . . . ?
Zr1 C1 C5 W1 -73.7(2) . . . . ?
C10 C6 C7 C8 -1.9(4) . . . . ?
W1 C6 C7 C8 -65.4(2) . . . . ?
C10 C6 C7 W1 63.5(2) . . . . ?
C6 C7 C8 C9 2.2(4) . . . . ?
W1 C7 C8 C9 -61.8(2) . . . . ?
C6 C7 C8 W1 63.9(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
W1 C8 C9 C10 -63.0(2) . . . . ?
C7 C8 C9 W1 61.4(2) . . . . ?
C7 C6 C10 C9 0.9(4) . . . . ?
W1 C6 C10 C9 64.8(3) . . . . ?
C7 C6 C10 W1 -63.9(2) . . . . ?
C8 C9 C10 C6 0.4(4) . . . . ?
W1 C9 C10 C6 -64.5(2) . . . . ?
C8 C9 C10 W1 64.9(3) . . . . ?
C15 C11 C12 C13 -0.9(4) . . . . ?
Zr1 C11 C12 C13 64.6(2) . . . . ?
C15 C11 C12 Zr1 -65.5(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
Zr1 C12 C13 C14 65.9(2) . . . . ?
C11 C12 C13 Zr1 -65.6(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
Zr1 C13 C14 C15 68.3(2) . . . . ?
C12 C13 C14 Zr1 -67.9(2) . . . . ?
C12 C11 C15 C14 1.1(4) . . . . ?
Zr1 C11 C15 C14 -65.0(2) . . . . ?
C12 C11 C15 Zr1 66.2(2) . . . . ?
C13 C14 C15 C11 -1.0(4) . . . . ?
Zr1 C14 C15 C11 66.8(2) . . . . ?
C13 C14 C15 Zr1 -67.8(2) . . . . ?
C20 C16 C17 C18 0.3(4) . . . . ?
Zr1 C16 C17 C18 -65.7(2) . . . . ?
C20 C16 C17 Zr1 66.0(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
Zr1 C17 C18 C19 -65.4(2) . . . . ?
C16 C17 C18 Zr1 65.1(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
Zr1 C18 C19 C20 -66.1(2) . . . . ?
C17 C18 C19 Zr1 66.3(2) . . . . ?
C17 C16 C20 C19 -0.2(4) . . . . ?
Zr1 C16 C20 C19 66.9(2) . . . . ?
C17 C16 C20 Zr1 -67.1(2) . . . . ?
C18 C19 C20 C16 0.1(4) . . . . ?
Zr1 C19 C20 C16 -67.1(2) . . . . ?
C18 C19 C20 Zr1 67.2(2) . . . . ?
C25 C21 C22 C23 -1.4(4) . . . . ?
W2 C21 C22 C23 63.6(3) . . . . ?
Zr2 C21 C22 C23 137.4(3) . . . . ?
C25 C21 C22 W2 -65.0(2) . . . . ?
Zr2 C21 C22 W2 73.8(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
W2 C22 C23 C24 61.2(3) . . . . ?
C21 C22 C23 W2 -61.1(3) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
W2 C23 C24 C25 61.7(3) . . . . ?
C22 C23 C24 W2 -60.4(3) . . . . ?
C23 C24 C25 C21 -2.3(5) . . . . ?
W2 C24 C25 C21 61.7(3) . . . . ?
C23 C24 C25 W2 -63.9(3) . . . . ?
C22 C21 C25 C24 2.3(4) . . . . ?
W2 C21 C25 C24 -63.8(3) . . . . ?
Zr2 C21 C25 C24 -140.8(3) . . . . ?
C22 C21 C25 W2 66.0(3) . . . . ?
Zr2 C21 C25 W2 -77.0(2) . . . . ?
C30 C26 C27 C28 -0.3(4) . . . . ?
W2 C26 C27 C28 -64.9(3) . . . . ?
C30 C26 C27 W2 64.6(2) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
W2 C27 C28 C29 -65.0(3) . . . . ?
C26 C27 C28 W2 64.8(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
W2 C28 C29 C30 -62.5(3) . . . . ?
C27 C28 C29 W2 63.1(3) . . . . ?
C28 C29 C30 C26 -0.7(4) . . . . ?
W2 C29 C30 C26 -62.9(3) . . . . ?
C28 C29 C30 W2 62.2(3) . . . . ?
C27 C26 C30 C29 0.7(4) . . . . ?
W2 C26 C30 C29 64.4(3) . . . . ?
C27 C26 C30 W2 -63.7(2) . . . . ?
C35 C31 C32 C33 -0.4(5) . . . . ?
Zr2 C31 C32 C33 65.9(3) . . . . ?
C35 C31 C32 Zr2 -66.3(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
Zr2 C32 C33 C34 64.0(3) . . . . ?
C31 C32 C33 Zr2 -64.6(3) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
Zr2 C33 C34 C35 66.5(3) . . . . ?
C32 C33 C34 Zr2 -65.1(3) . . . . ?
C32 C31 C35 C34 1.3(5) . . . . ?
Zr2 C31 C35 C34 -66.5(3) . . . . ?
C32 C31 C35 Zr2 67.8(3) . . . . ?
C33 C34 C35 C31 -1.7(5) . . . . ?
Zr2 C34 C35 C31 66.6(3) . . . . ?
C33 C34 C35 Zr2 -68.3(3) . . . . ?
C40 C36 C37 C38 -1.6(5) . . . . ?
Zr2 C36 C37 C38 -67.5(3) . . . . ?
C40 C36 C37 Zr2 65.8(3) . . . . ?
C36 C37 C38 C39 0.9(5) . . . . ?
Zr2 C37 C38 C39 -65.4(3) . . . . ?
C36 C37 C38 Zr2 66.3(3) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
Zr2 C38 C39 C40 -65.1(3) . . . . ?
C37 C38 C39 Zr2 65.2(3) . . . . ?
C37 C36 C40 C39 1.7(5) . . . . ?
Zr2 C36 C40 C39 67.9(3) . . . . ?
C37 C36 C40 Zr2 -66.2(3) . . . . ?
C38 C39 C40 C36 -1.1(5) . . . . ?
Zr2 C39 C40 C36 -67.2(3) . . . . ?
C38 C39 C40 Zr2 66.1(3) . . . . ?
C71 B1 C41 C42 168.3(3) . . . . ?
C51 B1 C41 C42 -69.3(3) . . . . ?
C61 B1 C41 C42 54.8(4) . . . . ?
C71 B1 C41 C46 -20.9(4) . . . . ?
C51 B1 C41 C46 101.5(3) . . . . ?
C61 B1 C41 C46 -134.5(3) . . . . ?
C46 C41 C42 F42 -177.8(3) . . . . ?
B1 C41 C42 F42 -5.9(4) . . . . ?
C46 C41 C42 C43 2.2(4) . . . . ?
B1 C41 C42 C43 174.1(3) . . . . ?
F42 C42 C43 F43 -1.0(4) . . . . ?
C41 C42 C43 F43 178.9(3) . . . . ?
F42 C42 C43 C44 178.6(3) . . . . ?
C41 C42 C43 C44 -1.4(5) . . . . ?
F43 C43 C44 F44 -1.5(4) . . . . ?
C42 C43 C44 F44 178.8(3) . . . . ?
F43 C43 C44 C45 179.1(3) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
F44 C44 C45 F45 1.0(5) . . . . ?
C43 C44 C45 F45 -179.6(3) . . . . ?
F44 C44 C45 C46 -177.8(3) . . . . ?
C43 C44 C45 C46 1.6(5) . . . . ?
F45 C45 C46 F46 0.8(4) . . . . ?
C44 C45 C46 F46 179.6(3) . . . . ?
F45 C45 C46 C41 -179.5(3) . . . . ?
C44 C45 C46 C41 -0.7(5) . . . . ?
C42 C41 C46 F46 178.6(3) . . . . ?
B1 C41 C46 F46 7.3(5) . . . . ?
C42 C41 C46 C45 -1.1(4) . . . . ?
B1 C41 C46 C45 -172.4(3) . . . . ?
C71 B1 C51 C56 -134.5(3) . . . . ?
C41 B1 C51 C56 103.2(3) . . . . ?
C61 B1 C51 C56 -19.8(4) . . . . ?
C71 B1 C51 C52 55.6(4) . . . . ?
C41 B1 C51 C52 -66.7(3) . . . . ?
C61 B1 C51 C52 170.3(3) . . . . ?
C56 C51 C52 F52 -178.9(3) . . . . ?
B1 C51 C52 F52 -7.7(4) . . . . ?
C56 C51 C52 C53 0.7(5) . . . . ?
B1 C51 C52 C53 171.9(3) . . . . ?
F52 C52 C53 F53 -1.0(5) . . . . ?
C51 C52 C53 F53 179.4(3) . . . . ?
F52 C52 C53 C54 179.1(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
F53 C53 C54 F54 -1.9(5) . . . . ?
C52 C53 C54 F54 178.0(3) . . . . ?
F53 C53 C54 C55 179.8(3) . . . . ?
C52 C53 C54 C55 -0.3(5) . . . . ?
F54 C54 C55 F55 1.3(5) . . . . ?
C53 C54 C55 F55 179.6(3) . . . . ?
F54 C54 C55 C56 -177.5(3) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C52 C51 C56 F56 179.3(3) . . . . ?
B1 C51 C56 F56 8.9(5) . . . . ?
C52 C51 C56 C55 -0.1(4) . . . . ?
B1 C51 C56 C55 -170.5(3) . . . . ?
F55 C55 C56 F56 1.2(4) . . . . ?
C54 C55 C56 F56 180.0(3) . . . . ?
F55 C55 C56 C51 -179.4(3) . . . . ?
C54 C55 C56 C51 -0.6(5) . . . . ?
C71 B1 C61 C66 -99.8(3) . . . . ?
C51 B1 C61 C66 137.5(3) . . . . ?
C41 B1 C61 C66 22.0(4) . . . . ?
C71 B1 C61 C62 66.4(3) . . . . ?
C51 B1 C61 C62 -56.4(4) . . . . ?
C41 B1 C61 C62 -171.8(3) . . . . ?
C66 C61 C62 F62 179.6(2) . . . . ?
B1 C61 C62 F62 11.6(4) . . . . ?
C66 C61 C62 C63 0.5(4) . . . . ?
B1 C61 C62 C63 -167.5(3) . . . . ?
F62 C62 C63 F63 1.3(4) . . . . ?
C61 C62 C63 F63 -179.6(3) . . . . ?
F62 C62 C63 C64 -178.2(3) . . . . ?
C61 C62 C63 C64 1.0(5) . . . . ?
F63 C63 C64 F64 0.2(4) . . . . ?
C62 C63 C64 F64 179.6(3) . . . . ?
F63 C63 C64 C65 179.3(3) . . . . ?
C62 C63 C64 C65 -1.3(5) . . . . ?
F64 C64 C65 F65 0.0(5) . . . . ?
C63 C64 C65 F65 -179.1(3) . . . . ?
F64 C64 C65 C66 179.2(3) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
F65 C65 C66 F66 -0.3(4) . . . . ?
C64 C65 C66 F66 -179.5(3) . . . . ?
F65 C65 C66 C61 -179.3(3) . . . . ?
C64 C65 C66 C61 1.5(5) . . . . ?
C62 C61 C66 F66 179.3(3) . . . . ?
B1 C61 C66 F66 -13.8(4) . . . . ?
C62 C61 C66 C65 -1.7(4) . . . . ?
B1 C61 C66 C65 165.2(3) . . . . ?
C51 B1 C71 C72 21.3(4) . . . . ?
C41 B1 C71 C72 135.8(3) . . . . ?
C61 B1 C71 C72 -102.4(3) . . . . ?
C51 B1 C71 C76 -168.7(3) . . . . ?
C41 B1 C71 C76 -54.2(4) . . . . ?
C61 B1 C71 C76 67.7(3) . . . . ?
C76 C71 C72 F72 -178.6(3) . . . . ?
B1 C71 C72 F72 -8.1(5) . . . . ?
C76 C71 C72 C73 0.0(5) . . . . ?
B1 C71 C72 C73 170.5(3) . . . . ?
F72 C72 C73 F73 -0.9(5) . . . . ?
C71 C72 C73 F73 -179.6(3) . . . . ?
F72 C72 C73 C74 179.1(3) . . . . ?
C71 C72 C73 C74 0.4(5) . . . . ?
F73 C73 C74 F74 -1.0(5) . . . . ?
C72 C73 C74 F74 179.1(3) . . . . ?
F73 C73 C74 C75 180.0(3) . . . . ?
C72 C73 C74 C75 0.0(5) . . . . ?
F74 C74 C75 F75 -0.4(5) . . . . ?
C73 C74 C75 F75 178.7(3) . . . . ?
F74 C74 C75 C76 -179.8(3) . . . . ?
C73 C74 C75 C76 -0.8(5) . . . . ?
F75 C75 C76 F76 1.7(4) . . . . ?
C74 C75 C76 F76 -178.9(3) . . . . ?
F75 C75 C76 C71 -178.2(3) . . . . ?
C74 C75 C76 C71 1.3(5) . . . . ?
C72 C71 C76 F76 179.3(3) . . . . ?
B1 C71 C76 F76 8.0(4) . . . . ?
C72 C71 C76 C75 -0.8(5) . . . . ?
B1 C71 C76 C75 -172.2(3) . . . . ?
C111 B2 C81 C82 135.1(3) . . . . ?
C91 B2 C81 C82 -102.9(3) . . . . ?
C101 B2 C81 C82 19.8(4) . . . . ?
C111 B2 C81 C86 -55.4(4) . . . . ?
C91 B2 C81 C86 66.5(3) . . . . ?
C101 B2 C81 C86 -170.7(3) . . . . ?
C86 C81 C82 F82 -177.3(3) . . . . ?
B2 C81 C82 F82 -7.2(5) . . . . ?
C86 C81 C82 C83 0.9(5) . . . . ?
B2 C81 C82 C83 170.9(3) . . . . ?
F82 C82 C83 F83 -0.5(5) . . . . ?
C81 C82 C83 F83 -178.7(3) . . . . ?
F82 C82 C83 C84 178.2(3) . . . . ?
C81 C82 C83 C84 -0.1(5) . . . . ?
F83 C83 C84 F84 -1.2(5) . . . . ?
C82 C83 C84 F84 -179.9(3) . . . . ?
F83 C83 C84 C85 178.3(3) . . . . ?
C82 C83 C84 C85 -0.4(5) . . . . ?
F84 C84 C85 F85 0.2(5) . . . . ?
C83 C84 C85 F85 -179.3(3) . . . . ?
F84 C84 C85 C86 179.5(3) . . . . ?
C83 C84 C85 C86 -0.1(5) . . . . ?
F85 C85 C86 F86 1.2(4) . . . . ?
C84 C85 C86 F86 -178.1(3) . . . . ?
F85 C85 C86 C81 -179.7(3) . . . . ?
C84 C85 C86 C81 1.0(5) . . . . ?
C82 C81 C86 F86 177.7(3) . . . . ?
B2 C81 C86 F86 6.8(4) . . . . ?
C82 C81 C86 C85 -1.4(5) . . . . ?
B2 C81 C86 C85 -172.3(3) . . . . ?
C81 B2 C91 C96 -100.6(3) . . . . ?
C111 B2 C91 C96 21.9(4) . . . . ?
C101 B2 C91 C96 137.5(3) . . . . ?
C81 B2 C91 C92 67.0(3) . . . . ?
C111 B2 C91 C92 -170.5(3) . . . . ?
C101 B2 C91 C92 -54.8(4) . . . . ?
C96 C91 C92 F92 178.6(3) . . . . ?
B2 C91 C92 F92 9.5(4) . . . . ?
C96 C91 C92 C93 0.9(4) . . . . ?
B2 C91 C92 C93 -168.2(3) . . . . ?
F92 C92 C93 F93 2.1(4) . . . . ?
C91 C92 C93 F93 179.8(3) . . . . ?
F92 C92 C93 C94 -178.3(3) . . . . ?
C91 C92 C93 C94 -0.6(5) . . . . ?
F93 C93 C94 F94 -0.9(5) . . . . ?
C92 C93 C94 F94 179.5(3) . . . . ?
F93 C93 C94 C95 179.7(3) . . . . ?
C92 C93 C94 C95 0.2(5) . . . . ?
F94 C94 C95 F95 0.0(5) . . . . ?
C93 C94 C95 F95 179.4(3) . . . . ?
F94 C94 C95 C96 -179.6(3) . . . . ?
C93 C94 C95 C96 -0.2(5) . . . . ?
C92 C91 C96 F96 -179.9(3) . . . . ?
B2 C91 C96 F96 -11.6(4) . . . . ?
C92 C91 C96 C95 -1.0(4) . . . . ?
B2 C91 C96 C95 167.3(3) . . . . ?
F95 C95 C96 F96 0.0(4) . . . . ?
C94 C95 C96 F96 179.6(3) . . . . ?
F95 C95 C96 C91 -178.9(3) . . . . ?
C94 C95 C96 C91 0.6(5) . . . . ?
C81 B2 C101 C102 -129.7(3) . . . . ?
C111 B2 C101 C102 107.1(3) . . . . ?
C91 B2 C101 C102 -15.7(4) . . . . ?
C81 B2 C101 C106 58.5(4) . . . . ?
C111 B2 C101 C106 -64.7(3) . . . . ?
C91 B2 C101 C106 172.5(3) . . . . ?
C106 C101 C102 F102 175.8(3) . . . . ?
B2 C101 C102 F102 3.5(5) . . . . ?
C106 C101 C102 C103 -2.4(4) . . . . ?
B2 C101 C102 C103 -174.6(3) . . . . ?
F102 C102 C103 F103 3.6(4) . . . . ?
C101 C102 C103 F103 -178.2(3) . . . . ?
F102 C102 C103 C104 -175.2(3) . . . . ?
C101 C102 C103 C104 3.1(5) . . . . ?
F103 C103 C104 F104 -0.1(5) . . . . ?
C102 C103 C104 F104 178.7(3) . . . . ?
F103 C103 C104 C105 -180.0(3) . . . . ?
C102 C103 C104 C105 -1.2(5) . . . . ?
F104 C104 C105 F105 0.7(5) . . . . ?
C103 C104 C105 F105 -179.4(3) . . . . ?
F104 C104 C105 C106 179.1(3) . . . . ?
C103 C104 C105 C106 -1.0(5) . . . . ?
F105 C105 C106 F106 -0.2(5) . . . . ?
C104 C105 C106 F106 -178.6(3) . . . . ?
F105 C105 C106 C101 -179.9(3) . . . . ?
C104 C105 C106 C101 1.7(5) . . . . ?
C102 C101 C106 F106 -179.7(3) . . . . ?
B2 C101 C106 F106 -6.8(4) . . . . ?
C102 C101 C106 C105 0.0(5) . . . . ?
B2 C101 C106 C105 172.9(3) . . . . ?
C81 B2 C111 C112 171.2(3) . . . . ?
C91 B2 C111 C112 57.3(3) . . . . ?
C101 B2 C111 C112 -66.3(3) . . . . ?
C81 B2 C111 C116 -16.8(4) . . . . ?
C91 B2 C111 C116 -130.8(3) . . . . ?
C101 B2 C111 C116 105.6(3) . . . . ?
C116 C111 C112 F112 -178.5(3) . . . . ?
B2 C111 C112 F112 -5.5(4) . . . . ?
C116 C111 C112 C113 1.2(4) . . . . ?
B2 C111 C112 C113 174.2(3) . . . . ?
F112 C112 C113 F113 -1.0(4) . . . . ?
C111 C112 C113 F113 179.3(3) . . . . ?
F112 C112 C113 C114 179.2(3) . . . . ?
C111 C112 C113 C114 -0.5(5) . . . . ?
F113 C113 C114 F114 -0.4(5) . . . . ?
C112 C113 C114 F114 179.4(3) . . . . ?
F113 C113 C114 C115 179.7(3) . . . . ?
C112 C113 C114 C115 -0.5(5) . . . . ?
F114 C114 C115 F115 -0.1(5) . . . . ?
C113 C114 C115 F115 179.8(3) . . . . ?
F114 C114 C115 C116 -179.2(3) . . . . ?
C113 C114 C115 C116 0.7(5) . . . . ?
F115 C115 C116 F116 1.6(5) . . . . ?
C114 C115 C116 F116 -179.2(3) . . . . ?
F115 C115 C116 C111 -179.0(3) . . . . ?
C114 C115 C116 C111 0.1(5) . . . . ?
C112 C111 C116 F116 178.3(3) . . . . ?
B2 C111 C116 F116 6.0(5) . . . . ?
C112 C111 C116 C115 -1.0(5) . . . . ?
B2 C111 C116 C115 -173.3(3) . . . . ?
