#------------------------------------------------------------------------------
#$Date: 2024-10-08 21:26:17 +0300 (Tue, 08 Oct 2024) $
#$Revision: 295359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711892.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_7711892
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         'C23 H30 P W Zr, C24 B F20'
_chemical_formula_sum            'C47 H30 B F20 P W Zr'
_chemical_formula_weight         1291.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-12-06 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                98.483(3)
_cell_angle_beta                 107.679(3)
_cell_angle_gamma                115.933(3)
_cell_formula_units_Z            4
_cell_length_a                   16.6914(18)
_cell_length_b                   17.9195(19)
_cell_length_c                   18.449(2)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      28.2876
_cell_measurement_theta_min      2.3803
_cell_volume                     4467.9(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker d8 Venture'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           Mo-Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63721
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear intense red-orange'
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.280
_refine_diff_density_max         3.524
_refine_diff_density_min         -2.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         20278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0167P)²+12.6408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                19435
_reflns_number_total             20278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03833a3.cif
_cod_data_source_block           ZrCp2WCp2H2PMe3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7711889--7711894.cif.

2024-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H60 B2 F40 P2 W2 Zr2'
_cod_original_formula_weight         2583.12
_cod_original_formula_moiety         '2(C23 H30 P W Zr), 2(C24 B F20)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4467.9(8)
_cod_database_code               7711892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.96136(2) 0.45800(2) 0.16265(2) 0.01506(3) Uani d . . . 1 . .
C C43 1.1391(3) 0.8608(2) 0.7906(2) 0.0320(8) Uani d . . . 1 . .
H H43 1.200013 0.872715 0.834803 0.038 Uiso calc U . R 1 . .
F F1 0.80311(13) 0.69464(12) 0.29228(12) 0.0277(4) Uani d . . . 1 . .
B B1 0.6826(2) 0.5540(2) 0.3353(2) 0.0160(6) Uani d . . . 1 . .
P P1 1.30321(5) 0.67565(5) 0.38724(4) 0.01665(14) Uani d . . . 1 . .
Zr Zr1 1.20553(2) 0.52844(2) 0.25775(2) 0.01325(5) Uani d . . . 1 . .
W W2 1.21197(2) 1.13875(2) 0.84467(2) 0.02010(3) Uani d . . . 1 . .
C C39 1.0742(3) 0.8868(2) 0.8001(3) 0.0362(8) Uani d . . . 1 . .
H H39 1.081157 0.920924 0.851973 0.043 Uiso calc U . R 1 . .
B B2 0.2598(2) -0.0480(2) 0.16182(19) 0.0149(6) Uani d . . . 1 . .
F F2 0.99668(14) 0.77542(13) 0.33783(13) 0.0361(5) Uani d . . . 1 . .
P P2 1.28470(6) 0.93596(5) 0.68903(5) 0.02014(15) Uani d . . . 1 . .
Zr Zr2 1.13091(2) 0.95085(2) 0.69823(2) 0.01941(6) Uani d . . . 1 . .
F F7 0.76312(15) 0.75747(14) 0.59594(12) 0.0352(5) Uani d . . . 1 . .
C C34 1.0497(3) 1.0174(3) 0.6129(2) 0.0362(8) Uani d . . . 1 . .
H H34 1.028095 1.057129 0.632933 0.043 Uiso calc U . R 1 . .
F F6 0.75364(14) 0.62031(12) 0.50645(11) 0.0263(4) Uani d . . . 1 . .
C C35 1.1379(3) 1.0453(3) 0.6079(2) 0.0430(10) Uani d . . . 1 . .
H H35 1.189941 1.107959 0.622992 0.052 Uiso calc U . R 1 . .
F F5 0.82441(14) 0.51217(12) 0.45033(11) 0.0273(4) Uani d . . . 1 . .
C C42 1.0959(3) 0.8031(2) 0.7105(3) 0.0377(9) Uani d . . . 1 . .
H H42 1.120303 0.766711 0.689162 0.045 Uiso calc U . R 1 . .
F F8 0.69042(17) 0.85111(13) 0.52413(14) 0.0415(5) Uani d . . . 1 . .
C C38 0.9911(3) 0.9283(3) 0.5771(2) 0.0469(11) Uani d . . . 1 . .
H H38 0.920007 0.892855 0.564996 0.056 Uiso calc U . R 1 . .
F F9 0.61051(16) 0.80362(13) 0.36063(14) 0.0347(5) Uani d . . . 1 . .
C C37 1.0445(5) 0.8985(3) 0.5480(2) 0.0711(19) Uani d . . . 1 . .
H H37 1.017581 0.838365 0.51114 0.085 Uiso calc U . R 1 . .
F F10 0.60472(13) 0.67104(11) 0.27042(11) 0.0242(4) Uani d . . . 1 . .
C C36 1.1359(4) 0.9733(5) 0.5667(3) 0.0655(17) Uani d . . . 1 . .
H H36 1.185743 0.97489 0.546573 0.079 Uiso calc U . R 1 . .
F F14 0.64254(15) 0.45541(16) 0.04631(12) 0.0383(5) Uani d . . . 1 . .
C C30 1.0660(3) 1.1160(2) 0.8521(2) 0.0328(8) Uani d . . . 1 . .
H H30 0.99893 1.065126 0.816418 0.039 Uiso calc U . R 1 . .
F F13 0.44823(14) 0.40292(13) -0.01239(11) 0.0306(4) Uani d . . . 1 . .
C C45 1.3800(3) 1.0305(2) 0.6803(2) 0.0285(7) Uani d . . . 1 . .
H H45B 1.429344 1.017404 0.674545 0.043 Uiso calc U . R 1 . .
H H45A 1.410856 1.081262 0.728681 0.043 Uiso calc U . R 1 . .
H H45C 1.35113 1.043917 0.632917 0.043 Uiso calc U . R 1 . .
F F12 0.36858(13) 0.42447(12) 0.09065(12) 0.0277(4) Uani d . . . 1 . .
C C46 1.2616(3) 0.8482(2) 0.6067(2) 0.0404(9) Uani d . . . 1 . .
H H46C 1.234046 0.855905 0.555215 0.061 Uiso calc U . R 1 . .
H H46A 1.21509 0.791239 0.60735 0.061 Uiso calc U . R 1 . .
H H46B 1.323108 0.850313 0.613228 0.061 Uiso calc U . R 1 . .
F F11 0.47916(12) 0.49854(11) 0.24998(11) 0.0202(3) Uani d . . . 1 . .
C C44 1.3548(3) 0.9206(2) 0.7765(2) 0.0301(7) Uani d . . . 1 . .
H H44A 1.313788 0.863526 0.780427 0.045 Uiso calc U . R 1 . .
H H44C 1.37612 0.967411 0.82526 0.045 Uiso calc U . R 1 . .
H H44B 1.412222 0.922734 0.770923 0.045 Uiso calc U . R 1 . .
F F16 0.54046(13) 0.50309(12) 0.41805(12) 0.0264(4) Uani d . . . 1 . .
C C33 1.2159(3) 1.2060(3) 0.9585(2) 0.0396(9) Uani d . . . 1 . .
H H33 1.270908 1.230988 1.01293 0.048 Uiso calc U . R 1 . .
F F15 0.75315(13) 0.52674(14) 0.20213(11) 0.0298(4) Uani d . . . 1 . .
C C29 1.1316(3) 1.1201(3) 0.9260(3) 0.0439(10) Uani d . . . 1 . .
H H29 1.117215 1.074362 0.953052 0.053 Uiso calc U . R 1 . .
F F19 0.59728(16) 0.24278(12) 0.30016(13) 0.0365(5) Uani d . . . 1 . .
C C24 1.2770(2) 1.0659(2) 0.79671(18) 0.0204(6) Uani d . . . 1 . .
F F18 0.46420(16) 0.21116(12) 0.36565(13) 0.0387(5) Uani d . . . 1 . .
C C31 1.1103(3) 1.1972(2) 0.8408(2) 0.0290(7) Uani d . . . 1 . .
H H31 1.080295 1.213764 0.794903 0.035 Uiso calc U . R 1 . .
F F17 0.44028(15) 0.34473(13) 0.42588(13) 0.0363(5) Uani d . . . 1 . .
C C32 1.2038(3) 1.2530(2) 0.9052(2) 0.0348(8) Uani d . . . 1 . .
H H32 1.248713 1.316462 0.914968 0.042 Uiso calc U . R 1 . .
C C25 1.3271(2) 1.1532(2) 0.7942(2) 0.0276(7) Uani d . . . 1 . .
H H25 1.3266 1.167915 0.743894 0.033 Uiso calc U . R 1 . .
F F20 0.69830(14) 0.40143(12) 0.28972(12) 0.0274(4) Uani d . . . 1 . .
C C26 1.3758(3) 1.2160(2) 0.8719(2) 0.0361(9) Uani d . . . 1 . .
H H26 1.417508 1.281024 0.886272 0.043 Uiso calc U . R 1 . .
F F21 0.42654(13) 0.09042(12) 0.12799(11) 0.0266(4) Uani d . . . 1 . .
C C27 1.3614(3) 1.1684(3) 0.9265(2) 0.0359(8) Uani d . . . 1 . .
H H27 1.392462 1.194492 0.986561 0.043 Uiso calc U . R 1 . .
F F22 0.46540(15) 0.25357(12) 0.14146(12) 0.0341(5) Uani d . . . 1 . .
C C28 1.3022(2) 1.0766(2) 0.88169(19) 0.0283(7) Uani d . . . 1 . .
H H28 1.285518 1.027945 0.905212 0.034 Uiso calc U . R 1 . .
F F23 0.36116(17) 0.31457(12) 0.19179(13) 0.0375(5) Uani d . . . 1 . .
C C12 1.2258(2) 0.6194(2) 0.16522(19) 0.0236(6) Uani d . . . 1 . .
H H12 1.191 0.652009 0.150745 0.028 Uiso calc U . R 1 . .
F F24 0.21272(15) 0.20578(12) 0.22639(12) 0.0298(4) Uani d . . . 1 . .
C C13 1.3203(2) 0.65535(19) 0.22496(19) 0.0216(6) Uani d . . . 1 . .
H H13 1.363517 0.717764 0.261276 0.026 Uiso calc U . R 1 . .
F F25 0.16654(13) 0.03982(11) 0.20706(11) 0.0230(4) Uani d . . . 1 . .
C C14 1.3479(2) 0.5912(2) 0.2197(2) 0.0253(7) Uani d . . . 1 . .
H H14 1.414472 0.601205 0.250243 0.03 Uiso calc U . R 1 . .
F F26 0.26360(13) -0.05168(12) 0.00557(10) 0.0252(4) Uani d . . . 1 . .
C C15 1.2717(3) 0.5168(2) 0.1544(2) 0.0290(7) Uani d . . . 1 . .
H H15 1.275102 0.464947 0.130698 0.035 Uiso calc U . R 1 . .
F F27 0.34137(15) -0.12156(14) -0.06828(11) 0.0330(4) Uani d . . . 1 . .
C C11 1.1957(2) 0.5330(2) 0.12020(19) 0.0279(7) Uani d . . . 1 . .
H H11 1.136605 0.494925 0.068337 0.033 Uiso calc U . R 1 . .
F F28 0.42583(14) -0.20845(14) 0.00060(12) 0.0331(5) Uani d . . . 1 . .
C C20 1.1874(2) 0.4528(2) 0.3621(2) 0.0248(6) Uani d . . . 1 . .
H H20 1.163394 0.465 0.403287 0.03 Uiso calc U . R 1 . .
F F29 0.43617(14) -0.21806(12) 0.14927(11) 0.0269(4) Uani d . . . 1 . .
C C16 1.1305(2) 0.3861(2) 0.2876(2) 0.0270(7) Uani d . . . 1 . .
H H16 1.05883 0.342877 0.266567 0.032 Uiso calc U . R 1 . .
C C19 1.2867(2) 0.4904(2) 0.3743(2) 0.0249(6) Uani d . . . 1 . .
H H19 1.344445 0.533555 0.425544 0.03 Uiso calc U . R 1 . .
F F30 0.36546(13) -0.14477(11) 0.22657(10) 0.0200(3) Uani d . . . 1 . .
F F31 0.11570(13) -0.02488(12) 0.02994(11) 0.0268(4) Uani d . . . 1 . .
F F32 -0.06497(14) -0.14851(14) -0.06812(11) 0.0333(4) Uani d . . . 1 . .
C C17 1.1929(3) 0.3830(2) 0.2519(2) 0.0287(7) Uani d . . . 1 . .
H H17 1.173186 0.336378 0.202013 0.034 Uiso calc U . R 1 . .
F F33 -0.14629(14) -0.31135(13) -0.05289(12) 0.0352(5) Uani d . . . 1 . .
C C22 1.2865(2) 0.76731(19) 0.37210(19) 0.0230(6) Uani d . . . 1 . .
H H22C 1.303792 0.782967 0.328094 0.034 Uiso calc U . R 1 . .
H H22B 1.32869 0.817975 0.421628 0.034 Uiso calc U . R 1 . .
H H22A 1.217948 0.750102 0.358472 0.034 Uiso calc U . R 1 . .
F F34 -0.03595(14) -0.34845(11) 0.06259(12) 0.0314(4) Uani d . . . 1 . .
F F35 0.15023(13) -0.22650(11) 0.15892(11) 0.0218(4) Uani d . . . 1 . .
C C21 1.2708(2) 0.6611(2) 0.47204(18) 0.0239(6) Uani d . . . 1 . .
H H21A 1.200094 0.636312 0.454171 0.036 Uiso calc U . R 1 . .
H H21B 1.305759 0.718043 0.514433 0.036 Uiso calc U . R 1 . .
H H21C 1.289055 0.621051 0.493119 0.036 Uiso calc U . R 1 . .
C C23 1.4365(2) 0.7284(2) 0.4336(2) 0.0255(6) Uani d . . . 1 . .
H H23C 1.454607 0.684929 0.445432 0.038 Uiso calc U . R 1 . .
H H23A 1.463218 0.775729 0.483676 0.038 Uiso calc U . R 1 . .
H H23B 1.463246 0.752732 0.396509 0.038 Uiso calc U . R 1 . .
F F36 0.13186(13) -0.11001(11) 0.25814(11) 0.0242(4) Uani d . . . 1 . .
F F37 0.20141(16) -0.06945(14) 0.41689(12) 0.0343(5) Uani d . . . 1 . .
C C6 0.8979(2) 0.3149(2) 0.0791(2) 0.0295(7) Uani d . . . 1 . .
H H6 0.93687 0.286393 0.074744 0.035 Uiso calc U . R 1 . .
F F38 0.39760(16) 0.02816(14) 0.50981(11) 0.0343(5) Uani d . . . 1 . .
F F39 0.52461(13) 0.08429(12) 0.43815(11) 0.0283(4) Uani d . . . 1 . .
C C9 0.8015(2) 0.3574(2) 0.1166(2) 0.0272(7) Uani d . . . 1 . .
H H9 0.7562 0.359678 0.140814 0.033 Uiso calc U . R 1 . .
C C40 0.9918(3) 0.8475(3) 0.7258(3) 0.0425(10) Uani d . . . 1 . .
H H40 0.930221 0.848605 0.716752 0.051 Uiso calc U . R 1 . .
F F3 1.10505(13) 0.72439(15) 0.43682(13) 0.0388(5) Uani d . . . 1 . .
C C10 0.8538(2) 0.3118(2) 0.1336(2) 0.0299(7) Uani d . . . 1 . .
H H10 0.852442 0.278034 0.172267 0.036 Uiso calc U . R 1 . .
C C18 1.2905(3) 0.4468(2) 0.3065(2) 0.0292(7) Uani d . . . 1 . .
H H18 1.351044 0.453336 0.301569 0.035 Uiso calc U . R 1 . .
F F40 0.45724(12) 0.04517(11) 0.27922(10) 0.0201(3) Uani d . . . 1 . .
C C8 0.8166(2) 0.3907(2) 0.0535(2) 0.0287(7) Uani d . . . 1 . .
H H8 0.783958 0.419949 0.025473 0.034 Uiso calc U . R 1 . .
H H24B 1.185(3) 1.166(3) 0.762(3) 0.043 Uiso d U . . 1 . .
H H1B 1.002(3) 0.503(3) 0.106(3) 0.043 Uiso d U . . 1 . .
C C50 1.0080(2) 0.6851(2) 0.41628(19) 0.0255(7) Uani d . . . 1 . .
C C51 0.9629(2) 0.6192(2) 0.44466(19) 0.0261(7) Uani d . . . 1 . .
C C52 0.8621(2) 0.5766(2) 0.41945(18) 0.0214(6) Uani d . . . 1 . .
C C53 0.6762(2) 0.63541(18) 0.38323(18) 0.0173(5) Uani d . . . 1 . .
C C54 0.7166(2) 0.66371(19) 0.46722(19) 0.0200(6) Uani d . . . 1 . .
C C55 0.7225(2) 0.7346(2) 0.51532(19) 0.0244(6) Uani d . . . 1 . .
C C56 0.6858(2) 0.7818(2) 0.4791(2) 0.0273(7) Uani d . . . 1 . .
C C57 0.6462(2) 0.7577(2) 0.3969(2) 0.0253(7) Uani d . . . 1 . .
C C58 0.6428(2) 0.68689(19) 0.35071(19) 0.0198(6) Uani d . . . 1 . .
C C59 0.6232(2) 0.51955(18) 0.23576(17) 0.0163(5) Uani d . . . 1 . .
C C60 0.5235(2) 0.49025(18) 0.20125(18) 0.0171(5) Uani d . . . 1 . .
C C61 0.4646(2) 0.45153(18) 0.12005(18) 0.0186(6) Uani d . . . 1 . .
C C62 0.5045(2) 0.43942(19) 0.06708(18) 0.0220(6) Uani d . . . 1 . .
C C63 0.6024(2) 0.4663(2) 0.09717(19) 0.0248(6) Uani d . . . 1 . .
C C64 0.6583(2) 0.5046(2) 0.17913(19) 0.0207(6) Uani d . . . 1 . .
C C65 0.6274(2) 0.46231(18) 0.35489(18) 0.0180(5) Uani d . . . 1 . .
C C66 0.5595(2) 0.44221(19) 0.38832(18) 0.0207(6) Uani d . . . 1 . .
C C67 0.5049(2) 0.3591(2) 0.39268(19) 0.0246(6) Uani d . . . 1 . .
C C68 0.5172(2) 0.29185(19) 0.36221(19) 0.0268(7) Uani d . . . 1 . .
C C69 0.5835(2) 0.30786(19) 0.32918(19) 0.0253(7) Uani d . . . 1 . .
C C70 0.6360(2) 0.39097(19) 0.32536(18) 0.0214(6) Uani d . . . 1 . .
C C71 0.2915(2) 0.05418(18) 0.16424(17) 0.0167(5) Uani d . . . 1 . .
C C72 0.3681(2) 0.11350(19) 0.15000(18) 0.0209(6) Uani d . . . 1 . .
C C73 0.3908(2) 0.19957(19) 0.15754(18) 0.0247(6) Uani d . . . 1 . .
C C74 0.3388(2) 0.23085(19) 0.18258(19) 0.0262(7) Uani d . . . 1 . .
C C75 0.2638(2) 0.17610(19) 0.20021(18) 0.0224(6) Uani d . . . 1 . .
C C76 0.2424(2) 0.09072(18) 0.19021(17) 0.0189(6) Uani d . . . 1 . .
C C77 0.3138(2) -0.08987(17) 0.12205(17) 0.0160(5) Uani d . . . 1 . .
C C78 0.3089(2) -0.08973(19) 0.04538(18) 0.0201(6) Uani d . . . 1 . .
C C79 0.3471(2) -0.1266(2) 0.00509(18) 0.0236(6) Uani d . . . 1 . .
C C80 0.3907(2) -0.1702(2) 0.03975(19) 0.0233(6) Uani d . . . 1 . .
C C81 0.3951(2) -0.17526(19) 0.11465(18) 0.0203(6) Uani d . . . 1 . .
C C82 0.3579(2) -0.13529(18) 0.15343(17) 0.0167(5) Uani d . . . 1 . .
C C83 0.1429(2) -0.11766(18) 0.10293(17) 0.0160(5) Uani d . . . 1 . .
C C84 0.0832(2) -0.10350(19) 0.04200(18) 0.0193(6) Uani d . . . 1 . .
C C85 -0.0120(2) -0.1673(2) -0.01088(18) 0.0231(6) Uani d . . . 1 . .
C C86 -0.0534(2) -0.2496(2) -0.00351(18) 0.0240(6) Uani d . . . 1 . .
C C87 0.0026(2) -0.26771(18) 0.05540(19) 0.0215(6) Uani d . . . 1 . .
C C88 0.0979(2) -0.20297(18) 0.10509(17) 0.0177(5) Uani d . . . 1 . .
C C89 0.2910(2) -0.03694(17) 0.25886(17) 0.0147(5) Uani d . . . 1 . .
C C90 0.2302(2) -0.06302(18) 0.29894(17) 0.0175(5) Uani d . . . 1 . .
C C91 0.2648(2) -0.04208(19) 0.38192(19) 0.0221(6) Uani d . . . 1 . .
C C92 0.3634(3) 0.0069(2) 0.42926(17) 0.0234(6) Uani d . . . 1 . .
C C93 0.4271(2) 0.03500(18) 0.39307(18) 0.0201(6) Uani d . . . 1 . .
C C94 0.3900(2) 0.01339(17) 0.31041(17) 0.0166(5) Uani d . . . 1 . .
C C49 0.9527(2) 0.7105(2) 0.36552(19) 0.0245(6) Uani d . . . 1 . .
C C48 0.8530(2) 0.6671(2) 0.34244(18) 0.0212(6) Uani d . . . 1 . .
C C47 0.8021(2) 0.59709(18) 0.36627(17) 0.0179(5) Uani d . . . 1 . .
C C5 1.0175(2) 0.50716(19) 0.29729(17) 0.0188(6) Uani d . . . 1 . .
H H5 1.024845 0.472221 0.333718 0.023 Uiso calc U . R 1 . .
C C4 0.9326(2) 0.51391(19) 0.26283(18) 0.0202(6) Uani d . . . 1 . .
H H4 0.871263 0.48499 0.271369 0.024 Uiso calc U . R 1 . .
C C3 0.9548(2) 0.57639(19) 0.22060(19) 0.0212(6) Uani d . . . 1 . .
H H3 0.911547 0.597867 0.19355 0.025 Uiso calc U . R 1 . .
C C2 1.0531(2) 0.60765(18) 0.23108(18) 0.0190(6) Uani d . . . 1 . .
H H2 1.0889 0.653117 0.209258 0.023 Uiso calc U . R 1 . .
C C1 1.0936(2) 0.56411(18) 0.27560(17) 0.0169(5) Uani d . . . 1 . .
C C7 0.8763(2) 0.3630(2) 0.0305(2) 0.0309(7) Uani d . . . 1 . .
H H7 0.896149 0.373255 -0.014768 0.037 Uiso calc U . R 1 . .
H H1A 1.060(3) 0.445(3) 0.175(3) 0.046 Uiso d U . . 1 . .
C C41 1.0034(3) 0.7944(2) 0.6716(3) 0.0466(11) Uani d . . . 1 . .
H H41 0.95173 0.751336 0.617639 0.056 Uiso calc U . R 1 . .
F F4 1.01678(15) 0.59508(15) 0.49522(13) 0.0405(5) Uani d . . . 1 . .
H H24A 1.126(4) 1.038(3) 0.779(3) 0.061 Uiso d U . . 1 . .
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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Zr1 W1 H1B . . 78.4(16) ?
Zr1 W1 H1A . . 28.4(14) ?
C6 W1 Zr1 . . 101.99(8) ?
C6 W1 H1B . . 93.9(15) ?
C6 W1 H1A . . 73.9(14) ?
C9 W1 Zr1 . . 152.65(9) ?
C9 W1 C6 . . 59.61(12) ?
C9 W1 C10 . . 36.81(12) ?
C9 W1 C8 . . 36.77(13) ?
C9 W1 H1B . . 120.2(16) ?
C9 W1 C4 . . 82.22(11) ?
C9 W1 C3 . . 97.41(11) ?
C9 W1 C2 . . 133.24(11) ?
C9 W1 C1 . . 142.73(11) ?
C9 W1 C7 . . 59.97(12) ?
C9 W1 H1A . . 130.5(14) ?
C10 W1 Zr1 . . 116.44(9) ?
C10 W1 C6 . . 35.32(13) ?
C10 W1 H1B . . 127.2(15) ?
C10 W1 C2 . . 158.80(12) ?
C10 W1 C7 . . 59.46(13) ?
C10 W1 H1A . . 94.5(14) ?
C8 W1 Zr1 . . 153.42(9) ?
C8 W1 C6 . . 59.87(12) ?
C8 W1 C10 . . 61.25(13) ?
C8 W1 H1B . . 83.4(16) ?
C8 W1 C3 . . 98.06(11) ?
C8 W1 C2 . . 124.27(11) ?
C8 W1 C1 . . 159.53(11) ?
C8 W1 C7 . . 36.24(12) ?
C8 W1 H1A . . 127.8(15) ?
H1B W1 H1A . . 77.(2) ?
C5 W1 Zr1 . . 67.61(7) ?
C5 W1 C6 . . 127.88(12) ?
C5 W1 C9 . . 106.17(12) ?
C5 W1 C10 . . 101.40(12) ?
C5 W1 C8 . . 138.43(12) ?
C5 W1 H1B . . 129.7(16) ?
C5 W1 C4 . . 37.15(10) ?
C5 W1 C3 . . 61.51(11) ?
C5 W1 C2 . . 60.22(10) ?
C5 W1 C1 . . 37.45(10) ?
C5 W1 C7 . . 160.83(12) ?
C5 W1 H1A . . 88.6(15) ?
C4 W1 Zr1 . . 101.99(8) ?
C4 W1 C6 . . 134.15(12) ?
C4 W1 C10 . . 98.83(12) ?
C4 W1 C8 . . 104.52(11) ?
C4 W1 H1B . . 129.0(15) ?
C4 W1 C3 . . 36.89(11) ?
C4 W1 C2 . . 60.28(10) ?
C4 W1 C1 . . 62.51(10) ?
C4 W1 C7 . . 139.79(11) ?
C4 W1 H1A . . 125.6(15) ?
C3 W1 Zr1 . . 101.91(8) ?
C3 W1 C6 . . 156.04(11) ?
C3 W1 C10 . . 128.12(12) ?
C3 W1 H1B . . 92.4(15) ?
C3 W1 C2 . . 35.86(10) ?
C3 W1 C7 . . 129.76(12) ?
C3 W1 H1A . . 130.1(15) ?
C2 W1 Zr1 . . 68.54(7) ?
C2 W1 C6 . . 165.33(12) ?
C2 W1 H1B . . 73.5(15) ?
C2 W1 C7 . . 138.72(12) ?
C2 W1 H1A . . 95.4(15) ?
C1 W1 Zr1 . . 42.07(7) ?
C1 W1 C6 . . 140.59(11) ?
C1 W1 C10 . . 133.32(12) ?
C1 W1 H1B . . 92.9(16) ?
C1 W1 C3 . . 61.88(10) ?
C1 W1 C2 . . 36.32(10) ?
C1 W1 C7 . . 157.10(11) ?
C1 W1 H1A . . 70.2(15) ?
C7 W1 Zr1 . . 117.80(9) ?
C7 W1 C6 . . 34.99(12) ?
C7 W1 H1B . . 68.7(15) ?
C7 W1 H1A . . 91.6(15) ?
C39 C43 H43 . . 125.5 ?
C39 C43 Zr2 . . 75.0(2) ?
C39 C43 C42 . . 108.3(3) ?
Zr2 C43 H43 . . 125.5 ?
C42 C43 H43 . . 125.5 ?
C42 C43 Zr2 . . 72.97(19) ?
C53 B1 C59 . . 114.4(2) ?
C53 B1 C65 . . 113.1(2) ?
C65 B1 C59 . . 100.8(2) ?
C47 B1 C53 . . 101.8(2) ?
C47 B1 C59 . . 113.3(2) ?
C47 B1 C65 . . 114.1(2) ?
C22 P1 Zr1 . . 116.79(10) ?
C21 P1 Zr1 . . 114.90(11) ?
C21 P1 C22 . . 101.43(15) ?
C21 P1 C23 . . 102.79(15) ?
C23 P1 Zr1 . . 116.62(11) ?
C23 P1 C22 . . 102.07(15) ?
P1 Zr1 H1A . . 135.5(12) ?
C12 Zr1 P1 . . 90.76(8) ?
C12 Zr1 C13 . . 32.04(10) ?
C12 Zr1 C20 . . 173.10(10) ?
C12 Zr1 C16 . . 153.64(11) ?
C12 Zr1 C19 . . 147.66(10) ?
C12 Zr1 C18 . . 130.88(10) ?
C12 Zr1 H1A . . 87.7(12) ?
C13 Zr1 P1 . . 71.52(7) ?
C13 Zr1 H1A . . 119.5(12) ?
C14 Zr1 P1 . . 88.98(8) ?
C14 Zr1 C12 . . 53.96(10) ?
C14 Zr1 C13 . . 32.44(9) ?
C14 Zr1 C20 . . 128.43(11) ?
C14 Zr1 C16 . . 128.77(10) ?
C14 Zr1 C19 . . 96.36(11) ?
C14 Zr1 C18 . . 78.49(10) ?
C14 Zr1 H1A . . 124.1(12) ?
C15 Zr1 P1 . . 120.80(8) ?
C15 Zr1 C12 . . 54.05(10) ?
C15 Zr1 C13 . . 53.41(10) ?
C15 Zr1 C14 . . 32.40(11) ?
C15 Zr1 C11 . . 32.61(12) ?
C15 Zr1 C20 . . 132.03(11) ?
C15 Zr1 C16 . . 112.20(11) ?
C15 Zr1 C19 . . 109.09(12) ?
C15 Zr1 C17 . . 81.42(11) ?
C15 Zr1 C18 . . 79.76(11) ?
C15 Zr1 H1A . . 93.4(12) ?
C11 Zr1 P1 . . 122.47(8) ?
C11 Zr1 C12 . . 32.83(11) ?
C11 Zr1 C13 . . 53.49(10) ?
C11 Zr1 C14 . . 53.98(11) ?
C11 Zr1 C20 . . 153.93(11) ?
C11 Zr1 C16 . . 122.76(11) ?
C11 Zr1 C19 . . 141.43(11) ?
C11 Zr1 C18 . . 110.43(12) ?
C11 Zr1 H1A . . 71.6(12) ?
C20 Zr1 P1 . . 82.96(8) ?
C20 Zr1 C13 . . 145.73(11) ?
C20 Zr1 C16 . . 32.02(11) ?
C20 Zr1 H1A . . 94.7(12) ?
C16 Zr1 P1 . . 114.74(8) ?
C16 Zr1 C13 . . 161.12(10) ?
C16 Zr1 H1A . . 69.7(12) ?
C19 Zr1 P1 . . 74.54(8) ?
C19 Zr1 C13 . . 115.88(10) ?
C19 Zr1 C20 . . 32.51(10) ?
C19 Zr1 C16 . . 53.42(10) ?
C19 Zr1 H1A . . 123.0(12) ?
C17 Zr1 P1 . . 128.36(8) ?
C17 Zr1 C12 . . 133.16(11) ?
C17 Zr1 C13 . . 129.28(11) ?
C17 Zr1 C14 . . 96.95(11) ?
C17 Zr1 C11 . . 101.24(11) ?
C17 Zr1 C20 . . 53.71(11) ?
C17 Zr1 C16 . . 32.45(11) ?
C17 Zr1 C19 . . 53.83(11) ?
C17 Zr1 C18 . . 32.74(12) ?
C17 Zr1 H1A . . 80.5(12) ?
C18 Zr1 P1 . . 100.93(9) ?
C18 Zr1 C13 . . 108.41(10) ?
C18 Zr1 C20 . . 53.72(10) ?
C18 Zr1 C16 . . 53.68(11) ?
C18 Zr1 C19 . . 32.30(11) ?
C18 Zr1 H1A . . 113.3(12) ?
C1 Zr1 P1 . . 71.75(7) ?
C1 Zr1 C12 . . 88.40(10) ?
C1 Zr1 C13 . . 105.60(10) ?
C1 Zr1 C14 . . 137.96(10) ?
C1 Zr1 C15 . . 137.98(11) ?
C1 Zr1 C11 . . 105.50(11) ?
C1 Zr1 C20 . . 86.91(10) ?
C1 Zr1 C16 . . 93.25(11) ?
C1 Zr1 C19 . . 112.93(11) ?
C1 Zr1 C17 . . 124.47(11) ?
C1 Zr1 C18 . . 140.62(11) ?
C1 Zr1 H1A . . 63.8(12) ?
Zr2 W2 H24B . . 78.1(14) ?
Zr2 W2 H24A . . 26.2(16) ?
C30 W2 Zr2 . . 101.36(9) ?
C30 W2 C31 . . 34.70(12) ?
C30 W2 H24B . . 91.1(15) ?
C30 W2 H24A . . 75.3(17) ?
C33 W2 Zr2 . . 150.03(12) ?
C33 W2 C30 . . 60.29(14) ?
C33 W2 C29 . . 36.92(16) ?
C33 W2 C24 . . 142.42(12) ?
C33 W2 C31 . . 59.69(13) ?
C33 W2 C32 . . 36.60(15) ?
C33 W2 C25 . . 135.22(14) ?
C33 W2 C26 . . 99.52(14) ?
C33 W2 C27 . . 83.23(13) ?
C33 W2 C28 . . 105.28(13) ?
C33 W2 H24B . . 122.5(14) ?
C33 W2 H24A . . 127.9(17) ?
C29 W2 Zr2 . . 114.18(13) ?
C29 W2 C30 . . 36.25(14) ?
C29 W2 C31 . . 59.51(13) ?
C29 W2 C25 . . 162.00(14) ?
C29 W2 C26 . . 131.94(16) ?
C29 W2 H24B . . 126.2(15) ?
C29 W2 H24A . . 91.1(17) ?
C24 W2 Zr2 . . 42.29(8) ?
C24 W2 C30 . . 141.59(12) ?
C24 W2 C29 . . 133.89(13) ?
C24 W2 C31 . . 157.84(12) ?
C24 W2 C25 . . 36.40(11) ?
C24 W2 C26 . . 61.80(11) ?
C24 W2 H24B . . 91.7(14) ?
C24 W2 H24A . . 67.3(16) ?
C31 W2 Zr2 . . 119.76(9) ?
C31 W2 H24B . . 68.9(14) ?
C31 W2 H24A . . 98.1(17) ?
C32 W2 Zr2 . . 155.35(10) ?
C32 W2 C30 . . 59.73(13) ?
C32 W2 C29 . . 61.12(15) ?
C32 W2 C24 . . 158.66(13) ?
C32 W2 C31 . . 35.76(13) ?
C32 W2 C25 . . 124.05(13) ?
C32 W2 C26 . . 96.96(13) ?
C32 W2 H24B . . 86.1(14) ?
C32 W2 H24A . . 132.9(17) ?
C25 W2 Zr2 . . 68.68(8) ?
C25 W2 C30 . . 161.34(13) ?
C25 W2 C31 . . 136.07(13) ?
C25 W2 H24B . . 71.7(15) ?
C25 W2 H24A . . 94.5(16) ?
C26 W2 Zr2 . . 101.96(8) ?
C26 W2 C30 . . 156.45(13) ?
C26 W2 C31 . . 126.36(13) ?
C26 W2 C25 . . 35.70(12) ?
C26 W2 H24B . . 90.5(15) ?
C26 W2 H24A . . 128.1(16) ?
C27 W2 Zr2 . . 102.24(9) ?
C27 W2 C30 . . 138.94(14) ?
C27 W2 C29 . . 102.94(15) ?
C27 W2 C24 . . 62.31(12) ?
C27 W2 C31 . . 137.94(13) ?
C27 W2 C32 . . 102.36(13) ?
C27 W2 C25 . . 59.72(13) ?
C27 W2 C26 . . 36.31(15) ?
C27 W2 H24B . . 126.4(15) ?
C27 W2 H24A . . 121.5(16) ?
C28 W2 Zr2 . . 68.21(9) ?
C28 W2 C30 . . 132.31(13) ?
C28 W2 C29 . . 103.46(13) ?
C28 W2 C24 . . 37.57(11) ?
C28 W2 C31 . . 162.69(12) ?
C28 W2 C32 . . 135.80(13) ?
C28 W2 C25 . . 60.18(13) ?
C28 W2 C26 . . 61.24(14) ?
C28 W2 C27 . . 37.05(13) ?
C28 W2 H24B . . 128.3(15) ?
C28 W2 H24A . . 84.5(16) ?
H24B W2 H24A . . 81.(2) ?
C43 C39 H39 . . 125.9 ?
C43 C39 Zr2 . . 73.05(19) ?
C43 C39 C40 . . 107.8(4) ?
Zr2 C39 H39 . . 125.9 ?
C40 C39 H39 . . 125.9 ?
C40 C39 Zr2 . . 72.3(2) ?
C71 B2 C89 . . 101.0(2) ?
C77 B2 C71 . . 115.2(2) ?
C77 B2 C89 . . 112.5(2) ?
C83 B2 C71 . . 111.7(2) ?
C83 B2 C77 . . 101.9(2) ?
C83 B2 C89 . . 115.0(2) ?
C45 P2 Zr2 . . 115.95(11) ?
C45 P2 C46 . . 100.35(18) ?
C45 P2 C44 . . 101.73(17) ?
C46 P2 Zr2 . . 119.52(14) ?
C44 P2 Zr2 . . 114.93(11) ?
C44 P2 C46 . . 101.65(18) ?
C43 Zr2 C39 . . 31.94(12) ?
C43 Zr2 P2 . . 81.52(8) ?
C43 Zr2 C34 . . 153.51(13) ?
C43 Zr2 C35 . . 175.07(13) ?
C43 Zr2 C36 . . 146.68(16) ?
C43 Zr2 H24A . . 92.2(14) ?
C39 Zr2 P2 . . 112.96(9) ?
C39 Zr2 H24A . . 67.6(14) ?
P2 Zr2 H24A . . 131.3(14) ?
C34 Zr2 C39 . . 122.88(13) ?
C34 Zr2 P2 . . 124.15(9) ?
C34 Zr2 C35 . . 31.37(13) ?
C34 Zr2 C36 . . 52.14(13) ?
C34 Zr2 H24A . . 75.8(14) ?
C35 Zr2 C39 . . 152.15(14) ?
C35 Zr2 P2 . . 93.90(10) ?
C35 Zr2 C36 . . 31.53(16) ?
C35 Zr2 H24A . . 89.5(14) ?
C42 Zr2 C43 . . 32.79(13) ?
C42 Zr2 C39 . . 53.65(13) ?
C42 Zr2 P2 . . 74.80(9) ?
C42 Zr2 C34 . . 139.40(14) ?
C42 Zr2 C35 . . 147.46(14) ?
C42 Zr2 C38 . . 108.18(14) ?
C42 Zr2 C36 . . 116.69(18) ?
C42 Zr2 C40 . . 53.83(13) ?
C42 Zr2 C41 . . 32.68(13) ?
C42 Zr2 H24A . . 121.1(14) ?
C38 Zr2 C43 . . 131.62(13) ?
C38 Zr2 C39 . . 112.35(14) ?
C38 Zr2 P2 . . 123.31(12) ?
C38 Zr2 C34 . . 31.44(13) ?
C38 Zr2 C35 . . 52.67(13) ?
C38 Zr2 C36 . . 53.33(16) ?
C38 Zr2 C41 . . 79.00(14) ?
C38 Zr2 H24A . . 96.7(14) ?
C37 Zr2 C43 . . 128.41(15) ?
C37 Zr2 C39 . . 129.5(2) ?
C37 Zr2 P2 . . 91.20(15) ?
C37 Zr2 C34 . . 52.76(13) ?
C37 Zr2 C35 . . 53.14(16) ?
C37 Zr2 C42 . . 95.97(15) ?
C37 Zr2 C38 . . 32.62(17) ?
C37 Zr2 C36 . . 32.59(19) ?
C37 Zr2 C40 . . 97.9(2) ?
C37 Zr2 C41 . . 79.05(19) ?
C37 Zr2 H24A . . 127.4(14) ?
C36 Zr2 C39 . . 162.06(18) ?
C36 Zr2 P2 . . 74.28(10) ?
C36 Zr2 H24A . . 121.0(14) ?
C24 Zr2 C43 . . 87.30(12) ?
C24 Zr2 C39 . . 93.09(12) ?
C24 Zr2 P2 . . 69.63(7) ?
C24 Zr2 C34 . . 106.75(12) ?
C24 Zr2 C35 . . 89.41(12) ?
C24 Zr2 C42 . . 113.75(12) ?
C24 Zr2 C38 . . 138.07(12) ?
C24 Zr2 C37 . . 137.41(19) ?
C24 Zr2 C36 . . 104.85(18) ?
C24 Zr2 C40 . . 124.06(13) ?
C24 Zr2 C41 . . 140.98(13) ?
C24 Zr2 H24A . . 61.9(14) ?
C40 Zr2 C43 . . 53.50(12) ?
C40 Zr2 C39 . . 32.33(13) ?
C40 Zr2 P2 . . 128.42(9) ?
C40 Zr2 C34 . . 100.59(13) ?
C40 Zr2 C35 . . 131.41(13) ?
C40 Zr2 C38 . . 81.53(14) ?
C40 Zr2 C36 . . 130.19(18) ?
C40 Zr2 C41 . . 32.11(15) ?
C40 Zr2 H24A . . 79.6(14) ?
C41 Zr2 C43 . . 53.76(13) ?
C41 Zr2 C39 . . 53.32(15) ?
C41 Zr2 P2 . . 102.93(11) ?
C41 Zr2 C34 . . 108.44(14) ?
C41 Zr2 C35 . . 129.61(14) ?
C41 Zr2 C36 . . 109.8(2) ?
C41 Zr2 H24A . . 111.7(14) ?
Zr2 C34 H34 . . 124.8 ?
C35 C34 Zr2 . . 74.5(2) ?
C35 C34 H34 . . 124.8 ?
C38 C34 Zr2 . . 73.7(2) ?
C38 C34 H34 . . 124.8 ?
C38 C34 C35 . . 109.9(4) ?
Zr2 C35 H35 . . 125.5 ?
C34 C35 Zr2 . . 74.1(2) ?
C34 C35 H35 . . 125.5 ?
C34 C35 C36 . . 108.3(4) ?
C36 C35 Zr2 . . 74.3(2) ?
C36 C35 H35 . . 125.5 ?
C43 C42 Zr2 . . 74.25(19) ?
C43 C42 H42 . . 125.9 ?
Zr2 C42 H42 . . 125.9 ?
C41 C42 C43 . . 107.1(4) ?
C41 C42 Zr2 . . 74.2(2) ?
C41 C42 H42 . . 125.9 ?
Zr2 C38 H38 . . 126.0 ?
C34 C38 Zr2 . . 74.8(2) ?
C34 C38 H38 . . 126.0 ?
C34 C38 C37 . . 107.2(4) ?
C37 C38 Zr2 . . 73.0(2) ?
C37 C38 H38 . . 126.0 ?
Zr2 C37 H37 . . 125.9 ?
C38 C37 Zr2 . . 74.3(2) ?
C38 C37 H37 . . 125.9 ?
C38 C37 C36 . . 106.9(4) ?
C36 C37 Zr2 . . 75.1(2) ?
C36 C37 H37 . . 125.9 ?
Zr2 C36 H36 . . 125.9 ?
C35 C36 Zr2 . . 74.2(2) ?
C35 C36 C37 . . 107.6(4) ?
C35 C36 H36 . . 125.9 ?
C37 C36 Zr2 . . 72.3(3) ?
C37 C36 H36 . . 125.9 ?
W2 C30 H30 . . 126.0 ?
C29 C30 W2 . . 69.17(19) ?
C29 C30 H30 . . 126.0 ?
C31 C30 W2 . . 72.77(19) ?
C31 C30 H30 . . 126.0 ?
C31 C30 C29 . . 107.9(3) ?
P2 C45 H45B . . 109.5 ?
P2 C45 H45A . . 109.5 ?
P2 C45 H45C . . 109.5 ?
H45B C45 H45A . . 109.5 ?
H45B C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
P2 C46 H46C . . 109.5 ?
P2 C46 H46A . . 109.5 ?
P2 C46 H46B . . 109.5 ?
H46C C46 H46A . . 109.5 ?
H46C C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
P2 C44 H44A . . 109.5 ?
P2 C44 H44C . . 109.5 ?
P2 C44 H44B . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44A C44 H44B . . 109.5 ?
H44C C44 H44B . . 109.5 ?
W2 C33 H33 . . 125.4 ?
C29 C33 W2 . . 73.1(2) ?
C29 C33 H33 . . 125.4 ?
C32 C33 W2 . . 73.1(2) ?
C32 C33 H33 . . 125.4 ?
C32 C33 C29 . . 108.7(3) ?
W2 C29 H29 . . 126.4 ?
C30 C29 W2 . . 74.6(2) ?
C30 C29 H29 . . 126.4 ?
C33 C29 W2 . . 70.0(2) ?
C33 C29 C30 . . 106.8(3) ?
C33 C29 H29 . . 126.4 ?
W2 C24 Zr2 . . 96.21(11) ?
C25 C24 W2 . . 73.50(17) ?
C25 C24 Zr2 . . 125.7(2) ?
C25 C24 C28 . . 104.8(3) ?
C28 C24 W2 . . 70.33(17) ?
C28 C24 Zr2 . . 121.8(2) ?
W2 C31 H31 . . 125.4 ?
C30 C31 W2 . . 72.52(19) ?
C30 C31 H31 . . 125.4 ?
C30 C31 C32 . . 109.2(3) ?
C32 C31 W2 . . 69.05(19) ?
C32 C31 H31 . . 125.4 ?
W2 C32 H32 . . 126.1 ?
C33 C32 W2 . . 70.3(2) ?
C33 C32 C31 . . 107.3(3) ?
C33 C32 H32 . . 126.1 ?
C31 C32 W2 . . 75.19(19) ?
C31 C32 H32 . . 126.1 ?
W2 C25 H25 . . 124.4 ?
C24 C25 W2 . . 70.10(17) ?
C24 C25 H25 . . 124.4 ?
C26 C25 W2 . . 71.71(19) ?
C26 C25 C24 . . 111.1(3) ?
C26 C25 H25 . . 124.4 ?
W2 C26 H26 . . 126.5 ?
C25 C26 W2 . . 72.59(19) ?
C25 C26 H26 . . 126.5 ?
C25 C26 C27 . . 106.8(3) ?
C27 C26 W2 . . 70.2(2) ?
C27 C26 H26 . . 126.5 ?
W2 C27 H27 . . 125.6 ?
C26 C27 W2 . . 73.5(2) ?
C26 C27 H27 . . 125.6 ?
C26 C27 C28 . . 108.6(3) ?
C28 C27 W2 . . 70.92(19) ?
C28 C27 H27 . . 125.6 ?
W2 C28 H28 . . 125.6 ?
C24 C28 W2 . . 72.10(17) ?
C24 C28 H28 . . 125.6 ?
C27 C28 W2 . . 72.0(2) ?
C27 C28 C24 . . 108.6(3) ?
C27 C28 H28 . . 125.6 ?
Zr1 C12 H12 . . 125.8 ?
C13 C12 Zr1 . . 75.01(17) ?
C13 C12 H12 . . 125.8 ?
C13 C12 C11 . . 107.5(3) ?
C11 C12 Zr1 . . 72.99(17) ?
C11 C12 H12 . . 125.8 ?
Zr1 C13 H13 . . 125.6 ?
C12 C13 Zr1 . . 72.95(17) ?
C12 C13 H13 . . 125.6 ?
C12 C13 C14 . . 108.5(3) ?
C14 C13 Zr1 . . 72.33(16) ?
C14 C13 H13 . . 125.6 ?
Zr1 C14 H14 . . 125.7 ?
C13 C14 Zr1 . . 75.23(17) ?
C13 C14 H14 . . 125.7 ?
C15 C14 Zr1 . . 73.38(17) ?
C15 C14 C13 . . 107.6(3) ?
C15 C14 H14 . . 125.7 ?
Zr1 C15 H15 . . 125.4 ?
C14 C15 Zr1 . . 74.22(18) ?
C14 C15 H15 . . 125.4 ?
C14 C15 C11 . . 108.6(3) ?
C11 C15 Zr1 . . 73.95(17) ?
C11 C15 H15 . . 125.4 ?
Zr1 C11 H11 . . 125.8 ?
C12 C11 Zr1 . . 74.18(17) ?
C12 C11 H11 . . 125.8 ?
C15 C11 Zr1 . . 73.44(18) ?
C15 C11 C12 . . 107.7(3) ?
C15 C11 H11 . . 125.8 ?
Zr1 C20 H20 . . 125.6 ?
C16 C20 Zr1 . . 74.12(18) ?
C16 C20 H20 . . 125.6 ?
C16 C20 C19 . . 108.0(3) ?
C19 C20 Zr1 . . 73.72(17) ?
C19 C20 H20 . . 125.6 ?
Zr1 C16 H16 . . 125.6 ?
C20 C16 Zr1 . . 73.86(17) ?
C20 C16 H16 . . 125.6 ?
C20 C16 C17 . . 108.4(3) ?
C17 C16 Zr1 . . 72.69(17) ?
C17 C16 H16 . . 125.6 ?
Zr1 C19 H19 . . 125.6 ?
C20 C19 Zr1 . . 73.77(17) ?
C20 C19 H19 . . 125.6 ?
C18 C19 Zr1 . . 73.80(18) ?
C18 C19 C20 . . 108.1(3) ?
C18 C19 H19 . . 125.6 ?
Zr1 C17 H17 . . 125.6 ?
C16 C17 Zr1 . . 74.86(17) ?
C16 C17 H17 . . 125.6 ?
C16 C17 C18 . . 107.9(3) ?
C18 C17 Zr1 . . 74.50(17) ?
C18 C17 H17 . . 125.6 ?
P1 C22 H22C . . 109.5 ?
P1 C22 H22B . . 109.5 ?
P1 C22 H22A . . 109.5 ?
H22C C22 H22B . . 109.5 ?
H22C C22 H22A . . 109.5 ?
H22B C22 H22A . . 109.5 ?
P1 C21 H21A . . 109.5 ?
P1 C21 H21B . . 109.5 ?
P1 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
P1 C23 H23C . . 109.5 ?
P1 C23 H23A . . 109.5 ?
P1 C23 H23B . . 109.5 ?
H23C C23 H23A . . 109.5 ?
H23C C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
W1 C6 H6 . . 125.6 ?
C10 C6 W1 . . 70.01(18) ?
C10 C6 H6 . . 125.6 ?
C7 C6 W1 . . 71.49(18) ?
C7 C6 H6 . . 125.6 ?
C7 C6 C10 . . 108.8(3) ?
W1 C9 H9 . . 125.5 ?
C10 C9 W1 . . 73.30(18) ?
C10 C9 H9 . . 125.5 ?
C8 C9 W1 . . 72.20(18) ?
C8 C9 H9 . . 125.5 ?
C8 C9 C10 . . 108.6(3) ?
C39 C40 Zr2 . . 75.4(2) ?
C39 C40 H40 . . 125.2 ?
Zr2 C40 H40 . . 125.2 ?
C41 C40 C39 . . 108.7(4) ?
C41 C40 Zr2 . . 74.4(2) ?
C41 C40 H40 . . 125.2 ?
W1 C10 H10 . . 126.2 ?
C6 C10 W1 . . 74.68(19) ?
C6 C10 C9 . . 107.1(3) ?
C6 C10 H10 . . 126.2 ?
C9 C10 W1 . . 69.88(17) ?
C9 C10 H10 . . 126.2 ?
Zr1 C18 H18 . . 125.9 ?
C19 C18 Zr1 . . 73.91(17) ?
C19 C18 C17 . . 107.6(3) ?
C19 C18 H18 . . 125.9 ?
C17 C18 Zr1 . . 72.77(17) ?
C17 C18 H18 . . 125.9 ?
W1 C8 H8 . . 126.4 ?
C9 C8 W1 . . 71.03(18) ?
C9 C8 H8 . . 126.4 ?
C9 C8 C7 . . 106.7(3) ?
C7 C8 W1 . . 74.32(18) ?
C7 C8 H8 . . 126.4 ?
F3 C50 C51 . . 120.7(3) ?
F3 C50 C49 . . 120.0(3) ?
C51 C50 C49 . . 119.3(3) ?
C50 C51 C52 . . 119.7(3) ?
F4 C51 C50 . . 119.5(3) ?
F4 C51 C52 . . 120.7(3) ?
F5 C52 C51 . . 115.3(3) ?
F5 C52 C47 . . 121.1(3) ?
C51 C52 C47 . . 123.6(3) ?
C54 C53 B1 . . 118.5(2) ?
C58 C53 B1 . . 127.9(3) ?
C58 C53 C54 . . 113.3(3) ?
F6 C54 C53 . . 119.2(3) ?
F6 C54 C55 . . 115.9(3) ?
C55 C54 C53 . . 124.9(3) ?
F7 C55 C54 . . 120.8(3) ?
F7 C55 C56 . . 120.2(3) ?
C56 C55 C54 . . 118.9(3) ?
F8 C56 C55 . . 120.4(3) ?
F8 C56 C57 . . 120.7(3) ?
C57 C56 C55 . . 118.8(3) ?
F9 C57 C56 . . 119.5(3) ?
F9 C57 C58 . . 119.9(3) ?
C56 C57 C58 . . 120.6(3) ?
F10 C58 C53 . . 121.4(3) ?
F10 C58 C57 . . 115.1(3) ?
C57 C58 C53 . . 123.5(3) ?
C60 C59 B1 . . 119.7(2) ?
C64 C59 B1 . . 127.0(2) ?
C64 C59 C60 . . 112.8(3) ?
F11 C60 C59 . . 118.9(3) ?
F11 C60 C61 . . 116.3(2) ?
C61 C60 C59 . . 124.8(3) ?
F12 C61 C60 . . 121.8(3) ?
F12 C61 C62 . . 118.8(3) ?
C60 C61 C62 . . 119.4(3) ?
F13 C62 C61 . . 120.1(3) ?
F13 C62 C63 . . 121.1(3) ?
C63 C62 C61 . . 118.8(3) ?
F14 C63 C62 . . 119.6(3) ?
F14 C63 C64 . . 120.8(3) ?
C62 C63 C64 . . 119.6(3) ?
F15 C64 C59 . . 120.9(3) ?
F15 C64 C63 . . 114.5(3) ?
C63 C64 C59 . . 124.7(3) ?
C66 C65 B1 . . 126.5(3) ?
C66 C65 C70 . . 113.6(3) ?
C70 C65 B1 . . 119.2(3) ?
F16 C66 C65 . . 121.3(3) ?
F16 C66 C67 . . 115.0(3) ?
C65 C66 C67 . . 123.7(3) ?
F17 C67 C66 . . 120.2(3) ?
F17 C67 C68 . . 120.3(3) ?
C68 C67 C66 . . 119.5(3) ?
F18 C68 C67 . . 119.9(3) ?
F18 C68 C69 . . 120.7(3) ?
C69 C68 C67 . . 119.5(3) ?
F19 C69 C68 . . 120.0(3) ?
F19 C69 C70 . . 120.4(3) ?
C68 C69 C70 . . 119.6(3) ?
F20 C70 C65 . . 119.4(3) ?
F20 C70 C69 . . 116.4(3) ?
C69 C70 C65 . . 124.2(3) ?
C72 C71 B2 . . 128.4(3) ?
C72 C71 C76 . . 113.2(3) ?
C76 C71 B2 . . 118.2(2) ?
F21 C72 C71 . . 121.2(3) ?
F21 C72 C73 . . 115.4(3) ?
C71 C72 C73 . . 123.4(3) ?
F22 C73 C72 . . 120.4(3) ?
F22 C73 C74 . . 119.4(3) ?
C74 C73 C72 . . 120.3(3) ?
F23 C74 C73 . . 121.0(3) ?
F23 C74 C75 . . 119.8(3) ?
C73 C74 C75 . . 119.2(3) ?
F24 C75 C74 . . 120.4(3) ?
F24 C75 C76 . . 121.1(3) ?
C76 C75 C74 . . 118.6(3) ?
F25 C76 C71 . . 119.1(2) ?
F25 C76 C75 . . 115.6(3) ?
C75 C76 C71 . . 125.3(3) ?
C78 C77 B2 . . 119.9(2) ?
C78 C77 C82 . . 112.7(3) ?
C82 C77 B2 . . 127.1(2) ?
F26 C78 C77 . . 119.4(3) ?
F26 C78 C79 . . 116.0(3) ?
C79 C78 C77 . . 124.6(3) ?
F27 C79 C78 . . 120.8(3) ?
F27 C79 C80 . . 119.4(3) ?
C78 C79 C80 . . 119.9(3) ?
F28 C80 C79 . . 120.7(3) ?
F28 C80 C81 . . 120.8(3) ?
C81 C80 C79 . . 118.5(3) ?
F29 C81 C80 . . 119.7(3) ?
F29 C81 C82 . . 120.9(3) ?
C80 C81 C82 . . 119.4(3) ?
F30 C82 C77 . . 120.6(2) ?
F30 C82 C81 . . 114.5(2) ?
C81 C82 C77 . . 124.9(3) ?
C84 C83 B2 . . 126.2(2) ?
C88 C83 B2 . . 120.2(2) ?
C88 C83 C84 . . 113.2(3) ?
F31 C84 C83 . . 121.4(3) ?
F31 C84 C85 . . 114.8(3) ?
C85 C84 C83 . . 123.8(3) ?
F32 C85 C84 . . 120.3(3) ?
F32 C85 C86 . . 119.8(3) ?
C86 C85 C84 . . 119.9(3) ?
F33 C86 C85 . . 120.6(3) ?
F33 C86 C87 . . 120.6(3) ?
C85 C86 C87 . . 118.8(3) ?
F34 C87 C86 . . 119.7(3) ?
F34 C87 C88 . . 121.1(3) ?
C88 C87 C86 . . 119.2(3) ?
F35 C88 C83 . . 119.0(2) ?
F35 C88 C87 . . 116.1(2) ?
C87 C88 C83 . . 124.9(3) ?
C90 C89 B2 . . 128.4(2) ?
C94 C89 B2 . . 117.8(2) ?
C94 C89 C90 . . 113.3(3) ?
F36 C90 C89 . . 121.1(3) ?
F36 C90 C91 . . 115.6(3) ?
C91 C90 C89 . . 123.4(3) ?
F37 C91 C90 . . 120.2(3) ?
F37 C91 C92 . . 119.4(3) ?
C92 C91 C90 . . 120.4(3) ?
F38 C92 C91 . . 120.8(3) ?
F38 C92 C93 . . 120.3(3) ?
C91 C92 C93 . . 118.9(3) ?
F39 C93 C92 . . 120.3(3) ?
F39 C93 C94 . . 120.6(3) ?
C92 C93 C94 . . 119.1(3) ?
F40 C94 C89 . . 119.4(2) ?
F40 C94 C93 . . 115.7(3) ?
C93 C94 C89 . . 124.9(3) ?
F2 C49 C50 . . 119.6(3) ?
F2 C49 C48 . . 121.2(3) ?
C48 C49 C50 . . 119.2(3) ?
F1 C48 C49 . . 116.2(3) ?
F1 C48 C47 . . 119.4(3) ?
C49 C48 C47 . . 124.3(3) ?
C52 C47 B1 . . 127.8(3) ?
C52 C47 C48 . . 113.7(3) ?
C48 C47 B1 . . 118.3(2) ?
W1 C5 H5 . . 125.4 ?
C4 C5 W1 . . 71.59(16) ?
C4 C5 H5 . . 125.4 ?
C4 C5 C1 . . 109.1(3) ?
C1 C5 W1 . . 72.54(16) ?
C1 C5 H5 . . 125.4 ?
W1 C4 H4 . . 125.9 ?
C5 C4 W1 . . 71.26(16) ?
C5 C4 H4 . . 125.9 ?
C5 C4 C3 . . 108.0(3) ?
C3 C4 W1 . . 73.20(16) ?
C3 C4 H4 . . 125.9 ?
W1 C3 H3 . . 126.5 ?
C4 C3 W1 . . 69.92(16) ?
C4 C3 H3 . . 126.5 ?
C2 C3 W1 . . 72.95(16) ?
C2 C3 C4 . . 106.8(3) ?
C2 C3 H3 . . 126.5 ?
W1 C2 H2 . . 124.5 ?
C3 C2 W1 . . 71.19(16) ?
C3 C2 H2 . . 124.5 ?
C3 C2 C1 . . 111.0(3) ?
C1 C2 W1 . . 70.44(15) ?
C1 C2 H2 . . 124.5 ?
W1 C1 Zr1 . . 96.67(10) ?
C5 C1 W1 . . 70.01(15) ?
C5 C1 Zr1 . . 121.15(19) ?
C2 C1 W1 . . 73.24(16) ?
C2 C1 Zr1 . . 126.2(2) ?
C2 C1 C5 . . 105.0(2) ?
W1 C7 H7 . . 125.6 ?
C6 C7 W1 . . 73.52(18) ?
C6 C7 C8 . . 108.7(3) ?
C6 C7 H7 . . 125.6 ?
C8 C7 W1 . . 69.44(18) ?
C8 C7 H7 . . 125.6 ?
Zr2 C41 H41 . . 125.7 ?
C42 C41 Zr2 . . 73.2(2) ?
C42 C41 H41 . . 125.7 ?
C40 C41 Zr2 . . 73.5(2) ?
C40 C41 C42 . . 108.1(4) ?
C40 C41 H41 . . 125.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 Zr1 . 3.4331(5) ?
W1 C6 . 2.354(3) ?
W1 C9 . 2.248(3) ?
W1 C10 . 2.294(3) ?
W1 C8 . 2.264(3) ?
W1 H1B . 1.55(4) ?
W1 C5 . 2.246(3) ?
W1 C4 . 2.250(3) ?
W1 C3 . 2.293(3) ?
W1 C2 . 2.316(3) ?
W1 C1 . 2.280(3) ?
W1 C7 . 2.328(3) ?
W1 H1A . 1.71(4) ?
C43 H43 . 1.0 ?
C43 C39 . 1.398(5) ?
C43 Zr2 . 2.528(3) ?
C43 C42 . 1.422(6) ?
F1 C48 . 1.349(3) ?
B1 C53 . 1.653(4) ?
B1 C59 . 1.661(4) ?
B1 C65 . 1.654(4) ?
B1 C47 . 1.653(4) ?
P1 Zr1 . 2.7087(8) ?
P1 C22 . 1.828(3) ?
P1 C21 . 1.822(3) ?
P1 C23 . 1.828(3) ?
Zr1 C12 . 2.524(3) ?
Zr1 C13 . 2.551(3) ?
Zr1 C14 . 2.513(3) ?
Zr1 C15 . 2.503(3) ?
Zr1 C11 . 2.509(3) ?
Zr1 C20 . 2.529(3) ?
Zr1 C16 . 2.532(3) ?
Zr1 C19 . 2.529(3) ?
Zr1 C17 . 2.505(3) ?
Zr1 C18 . 2.527(3) ?
Zr1 C1 . 2.316(3) ?
Zr1 H1A . 2.10(4) ?
W2 Zr2 . 3.4027(5) ?
W2 C30 . 2.340(3) ?
W2 C33 . 2.228(3) ?
W2 C29 . 2.268(3) ?
W2 C24 . 2.268(3) ?
W2 C31 . 2.343(3) ?
W2 C32 . 2.263(3) ?
W2 C25 . 2.313(3) ?
W2 C26 . 2.301(3) ?
W2 C27 . 2.259(3) ?
W2 C28 . 2.244(3) ?
W2 H24B . 1.65(4) ?
W2 H24A . 1.68(5) ?
C39 H39 . 1.0 ?
C39 Zr2 . 2.553(3) ?
C39 C40 . 1.411(6) ?
B2 C71 . 1.657(4) ?
B2 C77 . 1.656(4) ?
B2 C83 . 1.652(4) ?
B2 C89 . 1.660(4) ?
F2 C49 . 1.345(4) ?
P2 Zr2 . 2.7457(9) ?
P2 C45 . 1.819(3) ?
P2 C46 . 1.828(4) ?
P2 C44 . 1.820(3) ?
Zr2 C34 . 2.533(3) ?
Zr2 C35 . 2.537(4) ?
Zr2 C42 . 2.511(3) ?
Zr2 C38 . 2.519(4) ?
Zr2 C37 . 2.503(4) ?
Zr2 C36 . 2.538(4) ?
Zr2 C24 . 2.303(3) ?
Zr2 C40 . 2.512(4) ?
Zr2 C41 . 2.524(4) ?
Zr2 H24A . 2.04(5) ?
F7 C55 . 1.343(4) ?
C34 H34 . 1.0 ?
C34 C35 . 1.371(6) ?
C34 C38 . 1.369(6) ?
F6 C54 . 1.351(3) ?
C35 H35 . 1.0 ?
C35 C36 . 1.379(7) ?
F5 C52 . 1.353(4) ?
C42 H42 . 1.0 ?
C42 C41 . 1.417(6) ?
F8 C56 . 1.346(3) ?
C38 H38 . 1.0 ?
C38 C37 . 1.410(7) ?
F9 C57 . 1.353(4) ?
C37 H37 . 1.0 ?
C37 C36 . 1.415(8) ?
F10 C58 . 1.351(4) ?
C36 H36 . 1.0 ?
F14 C63 . 1.346(3) ?
C30 H30 . 1.0 ?
C30 C29 . 1.435(6) ?
C30 C31 . 1.396(5) ?
F13 C62 . 1.343(4) ?
C45 H45B . 0.98 ?
C45 H45A . 0.98 ?
C45 H45C . 0.98 ?
F12 C61 . 1.347(3) ?
C46 H46C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
F11 C60 . 1.356(3) ?
C44 H44A . 0.98 ?
C44 H44C . 0.98 ?
C44 H44B . 0.98 ?
F16 C66 . 1.351(3) ?
C33 H33 . 1.0 ?
C33 C29 . 1.424(6) ?
C33 C32 . 1.411(6) ?
F15 C64 . 1.356(3) ?
C29 H29 . 1.0 ?
F19 C69 . 1.351(4) ?
C24 C25 . 1.431(4) ?
C24 C28 . 1.453(4) ?
F18 C68 . 1.349(3) ?
C31 H31 . 1.0 ?
C31 C32 . 1.416(5) ?
F17 C67 . 1.345(4) ?
C32 H32 . 1.0 ?
C25 H25 . 1.0 ?
C25 C26 . 1.414(5) ?
F20 C70 . 1.352(4) ?
C26 H26 . 1.0 ?
C26 C27 . 1.421(6) ?
F21 C72 . 1.353(4) ?
C27 H27 . 1.0 ?
C27 C28 . 1.431(5) ?
F22 C73 . 1.353(3) ?
C28 H28 . 1.0 ?
F23 C74 . 1.347(3) ?
C12 H12 . 1.0 ?
C12 C13 . 1.401(4) ?
C12 C11 . 1.423(5) ?
F24 C75 . 1.347(4) ?
C13 H13 . 1.0 ?
C13 C14 . 1.415(4) ?
F25 C76 . 1.358(3) ?
C14 H14 . 1.0 ?
C14 C15 . 1.399(5) ?
F26 C78 . 1.356(3) ?
C15 H15 . 1.0 ?
C15 C11 . 1.407(5) ?
F27 C79 . 1.347(3) ?
C11 H11 . 1.0 ?
F28 C80 . 1.341(3) ?
C20 H20 . 1.0 ?
C20 C16 . 1.396(5) ?
C20 C19 . 1.416(4) ?
F29 C81 . 1.343(3) ?
C16 H16 . 1.0 ?
C16 C17 . 1.408(5) ?
C19 H19 . 1.0 ?
C19 C18 . 1.406(5) ?
F30 C82 . 1.360(3) ?
F31 C84 . 1.351(3) ?
F32 C85 . 1.345(4) ?
C17 H17 . 1.0 ?
C17 C18 . 1.418(5) ?
F33 C86 . 1.343(3) ?
C22 H22C . 0.98 ?
C22 H22B . 0.98 ?
C22 H22A . 0.98 ?
F34 C87 . 1.349(3) ?
F35 C88 . 1.359(3) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C23 H23C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
F36 C90 . 1.350(3) ?
F37 C91 . 1.353(3) ?
C6 H6 . 1.0 ?
C6 C10 . 1.411(5) ?
C6 C7 . 1.408(5) ?
F38 C92 . 1.344(3) ?
F39 C93 . 1.350(3) ?
C9 H9 . 1.0 ?
C9 C10 . 1.435(5) ?
C9 C8 . 1.423(5) ?
C40 H40 . 1.0 ?
C40 C41 . 1.393(6) ?
F3 C50 . 1.348(3) ?
C10 H10 . 1.0 ?
C18 H18 . 1.0 ?
F40 C94 . 1.358(3) ?
C8 H8 . 1.0 ?
C8 C7 . 1.429(5) ?
C50 C51 . 1.370(5) ?
C50 C49 . 1.379(5) ?
C51 C52 . 1.388(4) ?
C51 F4 . 1.348(4) ?
C52 C47 . 1.389(4) ?
C53 C54 . 1.395(4) ?
C53 C58 . 1.390(4) ?
C54 C55 . 1.384(4) ?
C55 C56 . 1.381(5) ?
C56 C57 . 1.367(5) ?
C57 C58 . 1.388(4) ?
C59 C60 . 1.394(4) ?
C59 C64 . 1.390(4) ?
C60 C61 . 1.376(4) ?
C61 C62 . 1.379(4) ?
C62 C63 . 1.376(4) ?
C63 C64 . 1.380(4) ?
C65 C66 . 1.389(4) ?
C65 C70 . 1.398(4) ?
C66 C67 . 1.396(4) ?
C67 C68 . 1.377(5) ?
C68 C69 . 1.365(5) ?
C69 C70 . 1.385(4) ?
C71 C72 . 1.389(4) ?
C71 C76 . 1.395(4) ?
C72 C73 . 1.391(4) ?
C73 C74 . 1.369(5) ?
C74 C75 . 1.379(5) ?
C75 C76 . 1.379(4) ?
C77 C78 . 1.393(4) ?
C77 C82 . 1.394(4) ?
C78 C79 . 1.380(4) ?
C79 C80 . 1.383(5) ?
C80 C81 . 1.380(4) ?
C81 C82 . 1.386(4) ?
C83 C84 . 1.395(4) ?
C83 C88 . 1.391(4) ?
C84 C85 . 1.388(4) ?
C85 C86 . 1.377(5) ?
C86 C87 . 1.383(5) ?
C87 C88 . 1.379(4) ?
C89 C90 . 1.392(4) ?
C89 C94 . 1.392(4) ?
C90 C91 . 1.386(4) ?
C91 C92 . 1.370(5) ?
C92 C93 . 1.376(4) ?
C93 C94 . 1.379(4) ?
C49 C48 . 1.378(4) ?
C48 C47 . 1.395(4) ?
C5 H5 . 1.0 ?
C5 C4 . 1.432(4) ?
C5 C1 . 1.453(4) ?
C4 H4 . 1.0 ?
C4 C3 . 1.438(4) ?
C3 H3 . 1.0 ?
C3 C2 . 1.419(4) ?
C2 H2 . 1.0 ?
C2 C1 . 1.433(4) ?
C7 H7 . 1.0 ?
C41 H41 . 1.0 ?
