# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SF016
_database_code_depnum_ccdc_archive 'CCDC 2212595'
loop_
_audit_author_name
_audit_author_address
'David L Hughes'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     'W-Zr complex II'
_chemical_formula_moiety         'C20 H21 W Zr, C24 B F20'
_chemical_formula_sum            'C44 H21 B F20 W Zr'
_chemical_formula_weight         1215.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   21.03531(17)
_cell_length_b                   20.26378(16)
_cell_length_c                   18.45410(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.2609(8)
_cell_angle_gamma                90
_cell_volume                     7853.41(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    64775
_cell_measurement_theta_min      2.0130
_cell_measurement_theta_max      31.2450

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             4672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.323
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75376
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3), Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            141617
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18009
_reflns_number_gt                15563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+17.7886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18009
_refine_ls_number_parameters     1223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         3.193
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.107



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cp2Zr35LutidineWCp2
_database_code_depnum_ccdc_archive 'CCDC 2212598'
loop_
_audit_author_name
_audit_author_address
'David L Hughes'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C27 H30 N W Zr, B C24 F20'
_chemical_formula_sum            'C51 H30 B F20 N W Zr'
_chemical_formula_weight         1322.64
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7488(6)
_cell_length_b                   17.4771(6)
_cell_length_c                   18.3105(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.6400(10)
_cell_angle_gamma                90
_cell_volume                     4522.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9012
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      28.2749
_cell_measurement_theta_min      2.5980
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5804
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56472
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_diffrn_source_type              ?
_reflns_number_gt                10895
_reflns_number_total             11162
_reflns_threshold_expression     'I > 2σ(I)'
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_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)'
_refine_diff_density_max         2.223
_refine_diff_density_min         -0.866
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     684
_refine_ls_number_reflns         11162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+5.2833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0494
_refine_special_details          
;
;
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C16(H16), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C11(H11),
  C17(H17), C20(H20)
1.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C23(H23)
1.c Idealised Me refined as rotating group:
 C26(H02A,H02B,H02C), C27(H01E,H01G,H01I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.36447(2) 0.08303(2) 0.13062(2) 0.01872(3) Uani d . . . 1 . .
F F1 0.55442(8) 0.41326(6) 0.10534(6) 0.0219(2) Uani d . . . 1 . .
B B1 0.55154(13) 0.50765(11) 0.23727(11) 0.0144(3) Uani d . . . 1 . .
Zr Zr1 0.46680(2) 0.12998(2) 0.31317(2) 0.01360(4) Uani d . . . 1 . .
N N1 0.54164(11) 0.00414(9) 0.33353(9) 0.0169(3) Uani d . . . 1 . .
C C1 0.35640(13) 0.18048(10) 0.20839(11) 0.0184(3) Uani d . . . 1 . .
C C2 0.26051(14) 0.15323(12) 0.17922(12) 0.0242(4) Uani d . . . 1 . .
H H2 0.222266 0.13135 0.211328 0.029 Uiso calc U . R 1 . .
F F2 0.66382(9) 0.29357(7) 0.10193(7) 0.0268(3) Uani d . . . 1 . .
F F3 0.79144(8) 0.24233(6) 0.23194(7) 0.0260(2) Uani d . . . 1 . .
C C3 0.22889(15) 0.15953(13) 0.09920(13) 0.0294(4) Uani d . . . 1 . .
H H3 0.165049 0.144729 0.065624 0.035 Uiso calc U . R 1 . .
F F4 0.80399(9) 0.31372(7) 0.36642(7) 0.0287(3) Uani d . . . 1 . .
C C4 0.30306(15) 0.19502(13) 0.07534(12) 0.0282(4) Uani d . . . 1 . .
H H4 0.299052 0.211231 0.022129 0.034 Uiso calc U . R 1 . .
F F5 0.69493(9) 0.43197(7) 0.37247(6) 0.0237(2) Uani d . . . 1 . .
C C5 0.38026(15) 0.20937(11) 0.14099(11) 0.0227(4) Uani d . . . 1 . .
H H5 0.438688 0.238739 0.14167 0.027 Uiso calc U . R 1 . .
C C6 0.46124(18) -0.01464(14) 0.10840(12) 0.0343(5) Uani d . . . 1 . .
H H6 0.517575 -0.036462 0.147057 0.041 Uiso calc U . R 1 . .
F F6 0.38571(8) 0.47949(7) 0.09740(7) 0.0284(3) Uani d . . . 1 . .
F F11 0.68256(8) 0.53033(7) 0.13429(7) 0.0224(2) Uani d . . . 1 . .
F F7 0.23346(9) 0.39660(9) 0.09068(10) 0.0451(4) Uani d . . . 1 . .
C C7 0.3690(2) -0.04437(14) 0.08986(13) 0.0376(5) Uani d . . . 1 . .
H H7 0.348534 -0.090424 0.113455 0.045 Uiso calc U . R 1 . .
F F16 0.44519(8) 0.58153(7) 0.34215(7) 0.0255(3) Uani d . . . 1 . .
F F8 0.20730(11) 0.33450(9) 0.21965(13) 0.0600(5) Uani d . . . 1 . .
C C8 0.31036(19) 0.00079(14) 0.03100(13) 0.0372(5) Uani d . . . 1 . .
H H8 0.24251 -0.009583 0.00342 0.045 Uiso calc U . R 1 . .
F F14 0.39372(9) 0.73379(7) 0.08588(8) 0.0305(3) Uani d . . . 1 . .
F F9 0.34071(12) 0.35595(9) 0.35604(11) 0.0539(5) Uani d . . . 1 . .
C C9 0.36879(18) 0.05788(15) 0.01159(12) 0.0338(5) Uani d . . . 1 . .
H H9 0.348875 0.09375 -0.032685 0.041 Uiso calc U . R 1 . .
F F12 0.66586(9) 0.63889(8) 0.03103(7) 0.0305(3) Uani d . . . 1 . .
F F18 0.71150(10) 0.70009(7) 0.50411(7) 0.0311(3) Uani d . . . 1 . .
F F10 0.49842(10) 0.43326(8) 0.36321(8) 0.0319(3) Uani d . . . 1 . .
F F17 0.52234(10) 0.66849(8) 0.46166(8) 0.0351(3) Uani d . . . 1 . .
C C10 0.46238(17) 0.04964(15) 0.06055(13) 0.0341(5) Uani d . . . 1 . .
H H10 0.519593 0.078399 0.05704 0.041 Uiso calc U . R 1 . .
C C16 0.58580(13) 0.19491(11) 0.25815(12) 0.0213(4) Uani d . . . 1 . .
H H16 0.589783 0.189019 0.204834 0.026 Uiso calc U . R 1 . .
C C12 0.40048(15) 0.04834(12) 0.40163(12) 0.0260(4) Uani d . . . 1 . .
H H12 0.413077 -0.007418 0.411982 0.031 Uiso calc U . R 1 . .
C C13 0.45253(16) 0.10859(14) 0.44501(12) 0.0276(4) Uani d . . . 1 . .
H H13 0.506487 0.102784 0.492353 0.033 Uiso calc U . R 1 . .
F F13 0.52416(10) 0.74396(8) 0.00563(7) 0.0338(3) Uani d . . . 1 . .
C C14 0.40350(15) 0.17733(12) 0.41875(12) 0.0259(4) Uani d . . . 1 . .
H H14 0.417456 0.228296 0.444331 0.031 Uiso calc U . R 1 . .
C C15 0.32378(14) 0.15965(12) 0.35808(12) 0.0229(4) Uani d . . . 1 . .
H H15 0.271778 0.19597 0.333033 0.027 Uiso calc U . R 1 . .
F F15 0.40706(8) 0.62398(7) 0.18896(7) 0.0233(2) Uani d . . . 1 . .
C C18 0.62293(14) 0.18610(12) 0.38797(12) 0.0240(4) Uani d . . . 1 . .
H H18 0.658133 0.173287 0.441862 0.029 Uiso calc U . R 1 . .
C C19 0.55964(14) 0.24828(11) 0.36417(12) 0.0238(4) Uani d . . . 1 . .
H H19 0.542837 0.286701 0.398624 0.029 Uiso calc U . R 1 . .
F F19 0.82113(8) 0.64288(7) 0.41902(7) 0.0254(2) Uani d . . . 1 . .
C C11 0.32217(15) 0.07921(11) 0.34679(12) 0.0235(4) Uani d . . . 1 . .
H H11 0.269203 0.049359 0.312222 0.028 Uiso calc U . R 1 . .
C C17 0.63940(13) 0.15393(11) 0.32209(12) 0.0221(4) Uani d . . . 1 . .
H H17 0.687361 0.113629 0.321647 0.026 Uiso calc U . R 1 . .
C C20 0.53652(14) 0.25363(11) 0.28440(12) 0.0222(4) Uani d . . . 1 . .
H H20 0.500516 0.296384 0.252754 0.027 Uiso calc U . R 1 . .
F F20 0.74486(8) 0.56056(7) 0.29552(7) 0.0223(2) Uani d . . . 1 . .
C C21 0.50092(13) -0.05834(11) 0.29419(11) 0.0190(3) Uani d . . . 1 . .
H H21 0.445399 -0.051496 0.252867 0.023 Uiso calc U . R 1 . .
C C26 0.48880(16) -0.19959(13) 0.26386(16) 0.0355(5) Uani d . . . 1 . .
H H02A 0.437899 -0.181392 0.220183 0.053 Uiso calc U . R 1 . .
H H02B 0.462331 -0.233482 0.295181 0.053 Uiso calc U . R 1 . .
H H02C 0.535501 -0.227735 0.245577 0.053 Uiso calc U . R 1 . .
C C29 0.61733(12) 0.39244(10) 0.17189(10) 0.0163(3) Uani d . . . 1 . .
C C28 0.62232(12) 0.43383(10) 0.23802(10) 0.0148(3) Uani d . . . 1 . .
C C27 0.74646(14) -0.08526(12) 0.48157(11) 0.0232(4) Uani d . . . 1 . .
H H01E 0.80263 -0.073805 0.465111 0.035 Uiso calc U . R 1 . .
H H01G 0.751065 -0.137477 0.501813 0.035 Uiso calc U . R 1 . .
H H01I 0.742412 -0.04901 0.521356 0.035 Uiso calc U . R 1 . .
C C25 0.61927(13) -0.00718(11) 0.39276(10) 0.0181(3) Uani d . . . 1 . .
H H25 0.648276 0.036247 0.421181 0.022 Uiso calc U . R 1 . .
C C24 0.65946(13) -0.07834(11) 0.41479(11) 0.0183(3) Uani d . . . 1 . .
C C22 0.53594(14) -0.13222(11) 0.31093(12) 0.0214(4) Uani d . . . 1 . .
C C23 0.61644(13) -0.14124(11) 0.37265(11) 0.0201(4) Uani d . . . 1 . .
H H23 0.642082 -0.190878 0.38598 0.024 Uiso calc U . R 1 . .
H H1W 0.4621(18) 0.0817(13) 0.2049(15) 0.024 Uiso d U . . 1 . .
H H2W 0.3249(17) 0.0286(14) 0.1823(14) 0.024 Uiso d U . . 1 . .
C C30 0.67323(13) 0.33011(10) 0.16829(11) 0.0182(3) Uani d . . . 1 . .
C C31 0.73802(13) 0.30404(10) 0.23365(12) 0.0191(4) Uani d . . . 1 . .
C C32 0.74392(13) 0.34035(10) 0.30130(11) 0.0186(3) Uani d . . . 1 . .
C C33 0.68584(13) 0.40266(10) 0.30241(11) 0.0172(3) Uani d . . . 1 . .
C C34 0.44979(13) 0.46411(10) 0.23146(11) 0.0190(3) Uani d . . . 1 . .
C C35 0.37962(13) 0.45048(11) 0.16383(13) 0.0240(4) Uani d . . . 1 . .
C C36 0.29892(14) 0.40696(12) 0.15836(16) 0.0324(5) Uani d . . . 1 . .
C C37 0.28531(16) 0.37585(13) 0.22312(19) 0.0397(6) Uani d . . . 1 . .
C C38 0.35216(17) 0.38689(13) 0.29176(17) 0.0362(6) Uani d . . . 1 . .
C C39 0.43313(15) 0.42897(11) 0.29463(13) 0.0255(4) Uani d . . . 1 . .
C C40 0.54380(12) 0.56910(10) 0.16681(10) 0.0151(3) Uani d . . . 1 . .
C C41 0.60775(13) 0.57814(10) 0.12424(11) 0.0177(3) Uani d . . . 1 . .
C C42 0.60121(14) 0.63475(12) 0.07020(11) 0.0217(4) Uani d . . . 1 . .
C C43 0.52965(14) 0.68777(11) 0.05672(11) 0.0228(4) Uani d . . . 1 . .
C C44 0.46443(14) 0.68248(11) 0.09729(11) 0.0220(4) Uani d . . . 1 . .
C C45 0.47309(13) 0.62473(10) 0.15059(11) 0.0179(3) Uani d . . . 1 . .
C C46 0.59141(13) 0.56253(10) 0.31301(10) 0.0160(3) Uani d . . . 1 . .
C C47 0.53895(13) 0.59440(11) 0.35783(11) 0.0190(3) Uani d . . . 1 . .
C C48 0.57768(15) 0.64013(11) 0.42090(11) 0.0230(4) Uani d . . . 1 . .
C C49 0.67290(15) 0.65688(11) 0.44232(11) 0.0220(4) Uani d . . . 1 . .
C C50 0.72783(13) 0.62872(10) 0.39893(11) 0.0184(3) Uani d . . . 1 . .
C C51 0.68608(13) 0.58467(10) 0.33581(11) 0.0168(3) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . 3.3519(2) ?
W1 C1 . 2.2451(18) ?
W1 C2 . 2.330(2) ?
W1 C3 . 2.336(2) ?
W1 C4 . 2.270(2) ?
W1 C5 . 2.223(2) ?
W1 C6 . 2.334(2) ?
W1 C7 . 2.355(2) ?
W1 C8 . 2.279(2) ?
W1 C9 . 2.242(2) ?
W1 C10 . 2.266(2) ?
W1 H1W . 1.67(3) ?
W1 H2W . 1.57(2) ?
F1 C29 . 1.353(2) ?
B1 C28 . 1.657(3) ?
B1 C34 . 1.659(3) ?
B1 C40 . 1.657(3) ?
B1 C46 . 1.650(3) ?
Zr1 N1 . 2.4410(15) ?
Zr1 C1 . 2.3069(19) ?
Zr1 C16 . 2.5288(18) ?
Zr1 C12 . 2.5542(19) ?
Zr1 C13 . 2.511(2) ?
Zr1 C14 . 2.5155(19) ?
Zr1 C15 . 2.5276(18) ?
Zr1 C18 . 2.5167(19) ?
Zr1 C19 . 2.5077(19) ?
Zr1 C11 . 2.5435(19) ?
Zr1 C17 . 2.5384(18) ?
Zr1 C20 . 2.5129(18) ?
Zr1 H1W . 2.14(3) ?
N1 C21 . 1.351(2) ?
N1 C25 . 1.347(2) ?
C1 C2 . 1.442(3) ?
C1 C5 . 1.467(3) ?
C2 H2 . 1.0 ?
C2 C3 . 1.409(3) ?
F2 C30 . 1.344(2) ?
F3 C31 . 1.341(2) ?
C3 H3 . 1.0 ?
C3 C4 . 1.430(3) ?
F4 C32 . 1.349(2) ?
C4 H4 . 1.0 ?
C4 C5 . 1.421(3) ?
F5 C33 . 1.352(2) ?
C5 H5 . 1.0 ?
C6 H6 . 1.0 ?
C6 C7 . 1.404(4) ?
C6 C10 . 1.428(4) ?
F6 C35 . 1.344(3) ?
F11 C41 . 1.354(2) ?
F7 C36 . 1.347(3) ?
C7 H7 . 1.0 ?
C7 C8 . 1.414(3) ?
F16 C47 . 1.348(2) ?
F8 C37 . 1.345(2) ?
C8 H8 . 1.0 ?
C8 C9 . 1.428(4) ?
F14 C44 . 1.346(2) ?
F9 C38 . 1.349(3) ?
C9 H9 . 1.0 ?
C9 C10 . 1.422(3) ?
F12 C42 . 1.349(2) ?
F18 C49 . 1.344(2) ?
F10 C39 . 1.348(3) ?
F17 C48 . 1.348(2) ?
C10 H10 . 1.0 ?
C16 H16 . 1.0 ?
C16 C17 . 1.407(3) ?
C16 C20 . 1.419(3) ?
C12 H12 . 1.0 ?
C12 C13 . 1.407(3) ?
C12 C11 . 1.403(3) ?
C13 H13 . 1.0 ?
C13 C14 . 1.414(3) ?
F13 C43 . 1.343(2) ?
C14 H14 . 1.0 ?
C14 C15 . 1.401(3) ?
C15 H15 . 1.0 ?
C15 C11 . 1.420(3) ?
F15 C45 . 1.354(2) ?
C18 H18 . 1.0 ?
C18 C19 . 1.417(3) ?
C18 C17 . 1.414(3) ?
C19 H19 . 1.0 ?
C19 C20 . 1.405(3) ?
F19 C50 . 1.342(2) ?
C11 H11 . 1.0 ?
C17 H17 . 1.0 ?
C20 H20 . 1.0 ?
F20 C51 . 1.356(2) ?
C21 H21 . 0.95 ?
C21 C22 . 1.392(3) ?
C26 H02A . 0.98 ?
C26 H02B . 0.98 ?
C26 H02C . 0.98 ?
C26 C22 . 1.507(3) ?
C29 C28 . 1.394(2) ?
C29 C30 . 1.379(2) ?
C28 C33 . 1.390(3) ?
C27 H01E . 0.98 ?
C27 H01G . 0.98 ?
C27 H01I . 0.98 ?
C27 C24 . 1.503(3) ?
C25 H25 . 0.95 ?
C25 C24 . 1.387(3) ?
C24 C23 . 1.388(3) ?
C22 C23 . 1.394(3) ?
C23 H23 . 0.95 ?
C30 C31 . 1.378(3) ?
C31 C32 . 1.372(3) ?
C32 C33 . 1.389(2) ?
C34 C35 . 1.388(3) ?
C34 C39 . 1.392(3) ?
C35 C36 . 1.392(3) ?
C36 C37 . 1.371(4) ?
C37 C38 . 1.371(4) ?
C38 C39 . 1.391(3) ?
C40 C41 . 1.394(3) ?
C40 C45 . 1.394(2) ?
C41 C42 . 1.383(3) ?
C42 C43 . 1.373(3) ?
C43 C44 . 1.377(3) ?
C44 C45 . 1.384(3) ?
C46 C47 . 1.395(3) ?
C46 C51 . 1.393(3) ?
C47 C48 . 1.386(3) ?
C48 C49 . 1.377(3) ?
C49 C50 . 1.378(3) ?
C50 C51 . 1.379(3) ?

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 H1W . . 32.4(9) ?
Zr1 W1 H2W . . 71.7(9) ?
C1 W1 Zr1 . . 43.30(5) ?
C1 W1 C2 . . 36.69(7) ?
C1 W1 C3 . . 61.63(7) ?
C1 W1 C4 . . 62.73(7) ?
C1 W1 C6 . . 144.24(8) ?
C1 W1 C7 . . 158.37(8) ?
C1 W1 C8 . . 156.34(8) ?
C1 W1 C10 . . 135.46(8) ?
C1 W1 H1W . . 71.6(8) ?
C1 W1 H2W . . 88.9(9) ?
C2 W1 Zr1 . . 69.38(5) ?
C2 W1 C3 . . 35.14(7) ?
C2 W1 C6 . . 162.48(8) ?
C2 W1 C7 . . 134.44(9) ?
C2 W1 H1W . . 101.7(9) ?
C2 W1 H2W . . 71.9(9) ?
C3 W1 Zr1 . . 102.40(6) ?
C3 W1 C7 . . 124.25(9) ?
C3 W1 H1W . . 133.2(8) ?
C3 W1 H2W . . 93.2(9) ?
C4 W1 Zr1 . . 103.99(6) ?
C4 W1 C2 . . 59.60(8) ?
C4 W1 C3 . . 36.15(8) ?
C4 W1 C6 . . 137.63(8) ?
C4 W1 C7 . . 135.88(8) ?
C4 W1 C8 . . 100.57(9) ?
C4 W1 H1W . . 121.0(8) ?
C4 W1 H2W . . 128.5(9) ?
C5 W1 Zr1 . . 70.45(5) ?
C5 W1 C1 . . 38.32(7) ?
C5 W1 C2 . . 60.57(7) ?
C5 W1 C3 . . 60.91(8) ?
C5 W1 C4 . . 36.87(8) ?
C5 W1 C6 . . 133.39(9) ?
C5 W1 C7 . . 162.63(8) ?
C5 W1 C8 . . 134.34(8) ?
C5 W1 C9 . . 104.26(8) ?
C5 W1 C10 . . 103.66(9) ?
C5 W1 H1W . . 84.2(8) ?
C5 W1 H2W . . 126.8(9) ?
C6 W1 Zr1 . . 103.27(6) ?
C6 W1 C3 . . 153.97(8) ?
C6 W1 C7 . . 34.85(9) ?
C6 W1 H1W . . 72.9(8) ?
C6 W1 H2W . . 90.8(9) ?
C7 W1 Zr1 . . 120.13(6) ?
C7 W1 H1W . . 98.6(8) ?
C7 W1 H2W . . 70.5(9) ?
C8 W1 Zr1 . . 155.07(7) ?
C8 W1 C2 . . 121.31(9) ?
C8 W1 C3 . . 94.88(9) ?
C8 W1 C6 . . 59.40(9) ?
C8 W1 C7 . . 35.47(9) ?
C8 W1 H1W . . 131.6(8) ?
C8 W1 H2W . . 89.7(9) ?
C9 W1 Zr1 . . 152.54(7) ?
C9 W1 C1 . . 141.89(8) ?
C9 W1 C2 . . 132.80(8) ?
C9 W1 C3 . . 97.67(8) ?
C9 W1 C4 . . 81.63(9) ?
C9 W1 C6 . . 59.88(8) ?
C9 W1 C7 . . 59.70(9) ?
C9 W1 C8 . . 36.82(10) ?
C9 W1 C10 . . 36.76(9) ?
C9 W1 H1W . . 122.0(9) ?
C9 W1 H2W . . 125.9(9) ?
C10 W1 Zr1 . . 116.73(6) ?
C10 W1 C2 . . 161.39(9) ?
C10 W1 C3 . . 130.34(8) ?
C10 W1 C4 . . 101.96(9) ?
C10 W1 C6 . . 36.13(9) ?
C10 W1 C7 . . 59.78(10) ?
C10 W1 C8 . . 61.20(10) ?
C10 W1 H1W . . 85.3(9) ?
C10 W1 H2W . . 126.4(9) ?
H1W W1 H2W . . 83.3(12) ?
C28 B1 C34 . . 101.52(13) ?
C28 B1 C40 . . 114.44(14) ?
C40 B1 C34 . . 112.84(14) ?
C46 B1 C28 . . 111.93(14) ?
C46 B1 C34 . . 114.76(15) ?
C46 B1 C40 . . 101.89(13) ?
N1 Zr1 C16 . . 97.48(6) ?
N1 Zr1 C12 . . 68.80(6) ?
N1 Zr1 C13 . . 82.97(6) ?
N1 Zr1 C14 . . 115.47(6) ?
N1 Zr1 C15 . . 121.20(6) ?
N1 Zr1 C18 . . 87.98(6) ?
N1 Zr1 C19 . . 120.74(6) ?
N1 Zr1 C11 . . 91.29(6) ?
N1 Zr1 C17 . . 74.78(6) ?
N1 Zr1 C20 . . 127.78(6) ?
N1 Zr1 H1W . . 71.3(7) ?
C1 Zr1 N1 . . 130.72(6) ?
C1 Zr1 C16 . . 84.39(7) ?
C1 Zr1 C12 . . 115.71(7) ?
C1 Zr1 C13 . . 128.54(7) ?
C1 Zr1 C14 . . 100.62(7) ?
C1 Zr1 C15 . . 74.69(7) ?
C1 Zr1 C18 . . 128.42(7) ?
C1 Zr1 C19 . . 100.04(7) ?
C1 Zr1 C11 . . 83.89(7) ?
C1 Zr1 C17 . . 116.52(7) ?
C1 Zr1 C20 . . 74.36(7) ?
C1 Zr1 H1W . . 63.4(7) ?
C16 Zr1 C12 . . 159.85(7) ?
C16 Zr1 C11 . . 168.19(7) ?
C16 Zr1 C17 . . 32.23(6) ?
C16 Zr1 H1W . . 69.5(7) ?
C12 Zr1 H1W . . 116.8(7) ?
C13 Zr1 C16 . . 135.13(7) ?
C13 Zr1 C12 . . 32.24(7) ?
C13 Zr1 C14 . . 32.67(7) ?
C13 Zr1 C15 . . 53.85(7) ?
C13 Zr1 C18 . . 81.39(7) ?
C13 Zr1 C11 . . 53.71(7) ?
C13 Zr1 C17 . . 108.74(7) ?
C13 Zr1 C20 . . 118.79(7) ?
C13 Zr1 H1W . . 147.5(6) ?
C14 Zr1 C16 . . 127.68(7) ?
C14 Zr1 C12 . . 53.31(7) ?
C14 Zr1 C15 . . 32.27(7) ?
C14 Zr1 C18 . . 86.36(7) ?
C14 Zr1 C11 . . 53.64(7) ?
C14 Zr1 C17 . . 118.84(7) ?
C14 Zr1 H1W . . 157.3(7) ?
C15 Zr1 C16 . . 140.95(6) ?
C15 Zr1 C12 . . 53.23(7) ?
C15 Zr1 C11 . . 32.53(6) ?
C15 Zr1 C17 . . 149.34(7) ?
C15 Zr1 H1W . . 125.1(7) ?
C18 Zr1 C16 . . 53.90(7) ?
C18 Zr1 C12 . . 109.23(7) ?
C18 Zr1 C15 . . 117.50(7) ?
C18 Zr1 C11 . . 134.77(7) ?
C18 Zr1 C17 . . 32.47(7) ?
C18 Zr1 H1W . . 116.1(7) ?
C19 Zr1 C16 . . 53.93(7) ?
C19 Zr1 C12 . . 119.46(7) ?
C19 Zr1 C13 . . 87.24(7) ?
C19 Zr1 C14 . . 74.09(7) ?
C19 Zr1 C15 . . 97.31(7) ?
C19 Zr1 C18 . . 32.77(7) ?
C19 Zr1 C11 . . 127.14(7) ?
C19 Zr1 C17 . . 53.81(6) ?
C19 Zr1 C20 . . 32.49(7) ?
C19 Zr1 H1W . . 122.7(7) ?
C11 Zr1 C12 . . 31.95(7) ?
C11 Zr1 H1W . . 106.3(7) ?
C17 Zr1 C12 . . 127.62(7) ?
C17 Zr1 C11 . . 159.56(7) ?
C17 Zr1 H1W . . 83.7(7) ?
C20 Zr1 C16 . . 32.68(6) ?
C20 Zr1 C12 . . 150.15(7) ?
C20 Zr1 C14 . . 98.19(7) ?
C20 Zr1 C15 . . 108.75(6) ?
C20 Zr1 C18 . . 54.08(7) ?
C20 Zr1 C11 . . 140.59(6) ?
C20 Zr1 C17 . . 53.75(6) ?
C20 Zr1 H1W . . 92.9(7) ?
C21 N1 Zr1 . . 122.30(12) ?
C25 N1 Zr1 . . 119.88(12) ?
C25 N1 C21 . . 117.14(16) ?
W1 C1 Zr1 . . 94.83(7) ?
C2 C1 W1 . . 74.86(11) ?
C2 C1 Zr1 . . 124.44(14) ?
C2 C1 C5 . . 104.37(17) ?
C5 C1 W1 . . 70.01(11) ?
C5 C1 Zr1 . . 123.31(13) ?
W1 C2 H2 . . 124.5 ?
C1 C2 W1 . . 68.45(10) ?
C1 C2 H2 . . 124.5 ?
C3 C2 W1 . . 72.67(12) ?
C3 C2 C1 . . 110.91(18) ?
C3 C2 H2 . . 124.5 ?
W1 C3 H3 . . 126.3 ?
C2 C3 W1 . . 72.19(12) ?
C2 C3 H3 . . 126.3 ?
C2 C3 C4 . . 107.29(19) ?
C4 C3 W1 . . 69.38(12) ?
C4 C3 H3 . . 126.3 ?
W1 C4 H4 . . 125.7 ?
C3 C4 W1 . . 74.47(13) ?
C3 C4 H4 . . 125.7 ?
C5 C4 W1 . . 69.77(11) ?
C5 C4 C3 . . 108.40(18) ?
C5 C4 H4 . . 125.7 ?
W1 C5 H5 . . 125.4 ?
C1 C5 W1 . . 71.66(11) ?
C1 C5 H5 . . 125.4 ?
C4 C5 W1 . . 73.35(12) ?
C4 C5 C1 . . 108.89(18) ?
C4 C5 H5 . . 125.4 ?
W1 C6 H6 . . 125.5 ?
C7 C6 W1 . . 73.40(13) ?
C7 C6 H6 . . 125.5 ?
C7 C6 C10 . . 108.9(2) ?
C10 C6 W1 . . 69.32(12) ?
C10 C6 H6 . . 125.5 ?
W1 C7 H7 . . 125.8 ?
C6 C7 W1 . . 71.76(13) ?
C6 C7 H7 . . 125.8 ?
C6 C7 C8 . . 108.4(2) ?
C8 C7 W1 . . 69.33(13) ?
C8 C7 H7 . . 125.8 ?
W1 C8 H8 . . 126.1 ?
C7 C8 W1 . . 75.20(13) ?
C7 C8 H8 . . 126.1 ?
C7 C8 C9 . . 107.4(2) ?
C9 C8 W1 . . 70.17(12) ?
C9 C8 H8 . . 126.1 ?
W1 C9 H9 . . 125.6 ?
C8 C9 W1 . . 73.01(13) ?
C8 C9 H9 . . 125.6 ?
C10 C9 W1 . . 72.52(12) ?
C10 C9 C8 . . 108.6(2) ?
C10 C9 H9 . . 125.6 ?
W1 C10 H10 . . 126.4 ?
C6 C10 W1 . . 74.56(13) ?
C6 C10 H10 . . 126.4 ?
C9 C10 W1 . . 70.72(13) ?
C9 C10 C6 . . 106.7(2) ?
C9 C10 H10 . . 126.4 ?
Zr1 C16 H16 . . 125.7 ?
C17 C16 Zr1 . . 74.26(11) ?
C17 C16 H16 . . 125.7 ?
C17 C16 C20 . . 107.85(18) ?
C20 C16 Zr1 . . 73.04(10) ?
C20 C16 H16 . . 125.7 ?
Zr1 C12 H12 . . 125.5 ?
C13 C12 Zr1 . . 72.17(11) ?
C13 C12 H12 . . 125.5 ?
C11 C12 Zr1 . . 73.60(11) ?
C11 C12 H12 . . 125.5 ?
C11 C12 C13 . . 108.69(19) ?
Zr1 C13 H13 . . 125.7 ?
C12 C13 Zr1 . . 75.58(11) ?
C12 C13 H13 . . 125.7 ?
C12 C13 C14 . . 107.50(19) ?
C14 C13 Zr1 . . 73.86(11) ?
C14 C13 H13 . . 125.7 ?
Zr1 C14 H14 . . 125.5 ?
C13 C14 Zr1 . . 73.47(11) ?
C13 C14 H14 . . 125.5 ?
C15 C14 Zr1 . . 74.34(11) ?
C15 C14 C13 . . 108.28(19) ?
C15 C14 H14 . . 125.5 ?
Zr1 C15 H15 . . 125.7 ?
C14 C15 Zr1 . . 73.39(11) ?
C14 C15 H15 . . 125.7 ?
C14 C15 C11 . . 107.99(19) ?
C11 C15 Zr1 . . 74.35(11) ?
C11 C15 H15 . . 125.7 ?
Zr1 C18 H18 . . 125.8 ?
C19 C18 Zr1 . . 73.26(11) ?
C19 C18 H18 . . 125.8 ?
C17 C18 Zr1 . . 74.61(11) ?
C17 C18 H18 . . 125.8 ?
C17 C18 C19 . . 107.55(19) ?
Zr1 C19 H19 . . 125.5 ?
C18 C19 Zr1 . . 73.97(11) ?
C18 C19 H19 . . 125.5 ?
C20 C19 Zr1 . . 73.96(11) ?
C20 C19 C18 . . 108.25(18) ?
C20 C19 H19 . . 125.5 ?
Zr1 C11 H11 . . 125.9 ?
C12 C11 Zr1 . . 74.44(11) ?
C12 C11 C15 . . 107.48(19) ?
C12 C11 H11 . . 125.9 ?
C15 C11 Zr1 . . 73.12(10) ?
C15 C11 H11 . . 125.9 ?
Zr1 C17 H17 . . 125.6 ?
C16 C17 Zr1 . . 73.51(10) ?
C16 C17 C18 . . 108.36(18) ?
C16 C17 H17 . . 125.6 ?
C18 C17 Zr1 . . 72.92(11) ?
C18 C17 H17 . . 125.6 ?
Zr1 C20 H20 . . 125.6 ?
C16 C20 Zr1 . . 74.28(10) ?
C16 C20 H20 . . 125.6 ?
C19 C20 Zr1 . . 73.55(11) ?
C19 C20 C16 . . 107.99(18) ?
C19 C20 H20 . . 125.6 ?
N1 C21 H21 . . 118.2 ?
N1 C21 C22 . . 123.52(17) ?
C22 C21 H21 . . 118.2 ?
H02A C26 H02B . . 109.5 ?
H02A C26 H02C . . 109.5 ?
H02B C26 H02C . . 109.5 ?
C22 C26 H02A . . 109.5 ?
C22 C26 H02B . . 109.5 ?
C22 C26 H02C . . 109.5 ?
F1 C29 C28 . . 119.65(16) ?
F1 C29 C30 . . 115.76(16) ?
C30 C29 C28 . . 124.59(17) ?
C29 C28 B1 . . 121.35(16) ?
C33 C28 B1 . . 125.60(16) ?
C33 C28 C29 . . 112.86(16) ?
H01E C27 H01G . . 109.5 ?
H01E C27 H01I . . 109.5 ?
H01G C27 H01I . . 109.5 ?
C24 C27 H01E . . 109.5 ?
C24 C27 H01G . . 109.5 ?
C24 C27 H01I . . 109.5 ?
N1 C25 H25 . . 118.0 ?
N1 C25 C24 . . 124.04(17) ?
C24 C25 H25 . . 118.0 ?
C25 C24 C27 . . 120.21(17) ?
C25 C24 C23 . . 117.34(17) ?
C23 C24 C27 . . 122.45(17) ?
C21 C22 C26 . . 121.18(19) ?
C21 C22 C23 . . 117.36(17) ?
C23 C22 C26 . . 121.46(18) ?
C24 C23 C22 . . 120.59(17) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
F2 C30 C29 . . 120.66(17) ?
F2 C30 C31 . . 119.65(16) ?
C31 C30 C29 . . 119.67(17) ?
F3 C31 C30 . . 120.76(17) ?
F3 C31 C32 . . 120.48(17) ?
C32 C31 C30 . . 118.70(17) ?
F4 C32 C31 . . 119.63(16) ?
F4 C32 C33 . . 120.62(17) ?
C31 C32 C33 . . 119.72(17) ?
F5 C33 C28 . . 121.07(16) ?
F5 C33 C32 . . 114.64(16) ?
C32 C33 C28 . . 124.29(17) ?
C35 C34 B1 . . 124.44(17) ?
C35 C34 C39 . . 113.68(18) ?
C39 C34 B1 . . 121.39(17) ?
F6 C35 C34 . . 121.10(17) ?
F6 C35 C36 . . 114.7(2) ?
C34 C35 C36 . . 124.2(2) ?
F7 C36 C35 . . 120.8(2) ?
F7 C36 C37 . . 119.9(2) ?
C37 C36 C35 . . 119.3(2) ?
F8 C37 C36 . . 120.5(3) ?
F8 C37 C38 . . 120.0(3) ?
C36 C37 C38 . . 119.5(2) ?
F9 C38 C37 . . 120.4(2) ?
F9 C38 C39 . . 120.0(3) ?
C37 C38 C39 . . 119.6(2) ?
F10 C39 C34 . . 120.03(18) ?
F10 C39 C38 . . 116.2(2) ?
C38 C39 C34 . . 123.8(2) ?
C41 C40 B1 . . 127.01(16) ?
C41 C40 C45 . . 112.73(16) ?
C45 C40 B1 . . 119.90(16) ?
F11 C41 C40 . . 120.64(16) ?
F11 C41 C42 . . 115.21(17) ?
C42 C41 C40 . . 124.15(18) ?
F12 C42 C41 . . 120.24(18) ?
F12 C42 C43 . . 119.48(18) ?
C43 C42 C41 . . 120.27(18) ?
F13 C43 C42 . . 120.59(19) ?
F13 C43 C44 . . 120.87(19) ?
C42 C43 C44 . . 118.54(17) ?
F14 C44 C43 . . 120.12(18) ?
F14 C44 C45 . . 120.42(18) ?
C43 C44 C45 . . 119.46(18) ?
F15 C45 C40 . . 119.20(16) ?
F15 C45 C44 . . 115.97(16) ?
C44 C45 C40 . . 124.83(18) ?
C47 C46 B1 . . 127.04(16) ?
C51 C46 B1 . . 119.93(15) ?
C51 C46 C47 . . 112.95(17) ?
F16 C47 C46 . . 121.05(17) ?
F16 C47 C48 . . 115.25(17) ?
C48 C47 C46 . . 123.69(18) ?
F17 C48 C47 . . 120.19(18) ?
F17 C48 C49 . . 119.59(18) ?
C49 C48 C47 . . 120.22(18) ?
F18 C49 C48 . . 120.73(18) ?
F18 C49 C50 . . 120.59(18) ?
C48 C49 C50 . . 118.68(17) ?
F19 C50 C49 . . 120.15(17) ?
F19 C50 C51 . . 120.64(17) ?
C49 C50 C51 . . 119.19(18) ?
F20 C51 C46 . . 119.52(16) ?
F20 C51 C50 . . 115.33(16) ?
C50 C51 C46 . . 125.12(17) ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lucar21-2021ncs0040r1z
_database_code_depnum_ccdc_archive 'CCDC 2212600'
loop_
_audit_author_name
_audit_author_address
'David L Hughes'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     'W(C5H4)2-H2-(ZrCp2)2H] [B(C6F5)4], 0.02(WZr2)'
_chemical_formula_moiety         'W Zr2 C30 H31, C24 B F20, W0.02 Zr0.04'
_chemical_formula_sum            'C54 H31 B F20 W1.02 Zr2.04'
_chemical_formula_weight         1443.48

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'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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, z+1/2'

_cell_length_a                   14.85184(19)
_cell_length_b                   8.23727(11)
_cell_length_c                   19.3940(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.9574(12)
_cell_angle_gamma                90
_cell_volume                     2355.16(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    44385
_cell_measurement_theta_min      2.1050
_cell_measurement_theta_max      32.5700

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             1394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.042
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.69489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            58496
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12379
_reflns_number_gt                12232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+0.8750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5885 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0005(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12379
_refine_ls_number_parameters     716
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.89048(2) 0.97019(2) 0.66935(2) 0.01445(3) Uani 1 1 d . . . A 1
C1 C 0.9266(2) 0.8625(5) 0.57148(19) 0.0190(7) Uani 1 1 d . . . A 1
C2 C 0.9566(3) 1.0312(5) 0.5728(2) 0.0250(9) Uani 1 1 d . . . A 1
H2 H 0.933525 1.111117 0.541669 0.030 Uiso 1 1 calc R U . A 1
C3 C 1.0260(3) 1.0550(6) 0.6285(2) 0.0313(10) Uani 1 1 d . . . A 1
H3 H 1.055313 1.152545 0.640464 0.038 Uiso 1 1 calc R U . A 1
C4 C 1.0433(3) 0.9050(6) 0.6627(2) 0.0314(9) Uani 1 1 d . . . A 1
H4 H 1.085493 0.886995 0.701368 0.038 Uiso 1 1 calc R U . A 1
C5 C 0.9852(2) 0.7864(5) 0.6279(2) 0.0260(8) Uani 1 1 d . . . A 1
H5 H 0.984719 0.676866 0.639471 0.031 Uiso 1 1 calc R U . A 1
C6 C 0.7909(3) 1.0148(4) 0.7453(2) 0.0178(7) Uani 1 1 d . . . A 1
C7 C 0.8739(3) 0.9502(5) 0.78364(19) 0.0224(8) Uani 1 1 d . . . A 1
H7 H 0.878577 0.851312 0.806956 0.027 Uiso 1 1 calc R U . A 1
C8 C 0.9459(3) 1.0603(6) 0.7800(2) 0.0303(9) Uani 1 1 d . . . A 1
H8 H 1.005739 1.045426 0.799378 0.036 Uiso 1 1 calc R U . A 1
C9 C 0.9112(3) 1.1974(5) 0.7417(2) 0.0293(9) Uani 1 1 d . . . A 1
H9 H 0.944351 1.288086 0.731312 0.035 Uiso 1 1 calc R U . A 1
C10 C 0.8176(3) 1.1729(5) 0.7218(2) 0.0242(8) Uani 1 1 d . . . A 1
H10 H 0.778744 1.247114 0.697334 0.029 Uiso 1 1 calc R U . A 1
Zr2 Zr 0.67470(2) 0.86321(4) 0.69413(2) 0.01344(6) Uani 1 1 d . . . A 1
C11 C 0.6070(3) 1.1435(5) 0.7056(2) 0.0286(9) Uani 1 1 d . . . A 1
H11 H 0.640328 1.223002 0.731421 0.034 Uiso 1 1 calc R U . A 1
C12 C 0.6073(3) 1.1132(5) 0.6337(2) 0.0262(8) Uani 1 1 d . . . A 1
H12 H 0.642133 1.167199 0.604233 0.031 Uiso 1 1 calc R U . A 1
C13 C 0.5451(3) 0.9861(5) 0.6147(2) 0.0278(9) Uani 1 1 d . . . A 1
H13 H 0.530944 0.943491 0.570349 0.033 Uiso 1 1 calc R U . A 1
C14 C 0.5084(3) 0.9356(6) 0.6747(3) 0.0300(9) Uani 1 1 d . . . A 1
H14 H 0.466076 0.853210 0.676983 0.036 Uiso 1 1 calc R U . A 1
C15 C 0.5470(3) 1.0316(5) 0.7309(3) 0.0288(9) Uani 1 1 d . . . A 1
H15 H 0.534995 1.022614 0.776714 0.035 Uiso 1 1 calc R U . A 1
C16 C 0.7080(3) 0.7132(5) 0.8085(2) 0.0272(8) Uani 1 1 d . . . A 1
H16 H 0.736917 0.769402 0.846451 0.033 Uiso 1 1 calc R U . A 1
C17 C 0.7508(3) 0.6224(4) 0.7607(2) 0.0222(7) Uani 1 1 d . . . A 1
H17 H 0.812937 0.607119 0.761346 0.027 Uiso 1 1 calc R U . A 1
C18 C 0.6828(3) 0.5588(4) 0.7117(2) 0.0203(7) Uani 1 1 d . . . A 1
H18 H 0.692135 0.493647 0.674099 0.024 Uiso 1 1 calc R U . A 1
C19 C 0.5983(3) 0.6097(5) 0.7289(2) 0.0253(8) Uani 1 1 d . . . A 1
H19 H 0.542061 0.585005 0.704677 0.030 Uiso 1 1 calc R U . A 1
C20 C 0.6137(3) 0.7045(5) 0.7891(2) 0.0280(9) Uani 1 1 d . . . A 1
H20 H 0.569461 0.753198 0.812139 0.034 Uiso 1 1 calc R U . A 1
Zr3 Zr 0.78441(2) 0.77815(4) 0.53292(2) 0.01280(6) Uani 1 1 d . . . A 1
C21 C 0.7597(3) 1.0618(5) 0.4801(2) 0.0281(9) Uani 1 1 d . . . A 1
H21 H 0.777970 1.152929 0.506458 0.034 Uiso 1 1 calc R U . A 1
C22 C 0.8133(3) 0.9730(5) 0.4383(2) 0.0270(9) Uani 1 1 d . . . A 1
H22 H 0.873556 0.993732 0.432797 0.032 Uiso 1 1 calc R U . A 1
C23 C 0.7595(3) 0.8476(5) 0.4064(2) 0.0278(9) Uani 1 1 d . . . A 1
H23 H 0.777712 0.772355 0.375187 0.033 Uiso 1 1 calc R U . A 1
C24 C 0.6728(3) 0.8544(6) 0.4297(2) 0.0291(9) Uani 1 1 d . . . A 1
H24 H 0.624617 0.783909 0.417469 0.035 Uiso 1 1 calc R U . A 1
C25 C 0.6734(3) 0.9885(5) 0.4749(2) 0.0291(9) Uani 1 1 d . . . A 1
H25 H 0.625055 1.022731 0.497562 0.035 Uiso 1 1 calc R U . A 1
C26 C 0.8821(3) 0.5210(4) 0.5381(2) 0.0219(8) Uani 1 1 d . . . A 1
H26 H 0.944598 0.526943 0.549724 0.026 Uiso 1 1 calc R U . A 1
C27 C 0.8359(3) 0.5317(4) 0.4706(2) 0.0230(8) Uani 1 1 d . . . A 1
H27 H 0.862185 0.549941 0.430155 0.028 Uiso 1 1 calc R U . A 1
C28 C 0.7426(3) 0.5097(5) 0.4751(2) 0.0225(8) Uani 1 1 d . . . A 1
H28 H 0.696848 0.507656 0.437864 0.027 Uiso 1 1 calc R U . A 1
C29 C 0.7307(3) 0.4913(4) 0.5459(2) 0.0189(7) Uani 1 1 d . . . A 1
H29 H 0.675835 0.476258 0.563585 0.023 Uiso 1 1 calc R U . A 1
C30 C 0.8179(3) 0.4999(4) 0.5850(2) 0.0183(7) Uani 1 1 d . . . A 1
H30 H 0.830322 0.492888 0.633050 0.022 Uiso 1 1 calc R U . A 1
C31 C 0.1868(2) 0.1471(4) 0.38715(18) 0.0177(7) Uani 1 1 d . . . B 1
C32 C 0.1002(3) 0.1668(5) 0.4084(2) 0.0232(9) Uani 1 1 d . . . B 1
C33 C 0.0389(3) 0.2812(5) 0.3790(2) 0.0273(9) Uani 1 1 d . . . B 1
C34 C 0.0611(3) 0.3807(5) 0.3279(2) 0.0320(10) Uani 1 1 d . . . B 1
C35 C 0.1472(3) 0.3711(5) 0.3056(2) 0.0307(9) Uani 1 1 d . . . B 1
C36 C 0.2073(3) 0.2549(5) 0.33625(19) 0.0217(7) Uani 1 1 d . . . B 1
C41 C 0.2288(2) -0.1062(4) 0.47793(18) 0.0163(6) Uani 1 1 d . . . B 1
C42 C 0.2617(2) -0.1310(5) 0.54722(19) 0.0185(7) Uani 1 1 d . . . B 1
C43 C 0.2289(3) -0.2480(5) 0.58938(19) 0.0217(7) Uani 1 1 d . . . B 1
C44 C 0.1619(3) -0.3517(5) 0.5624(2) 0.0224(8) Uani 1 1 d . . . B 1
C45 C 0.1261(2) -0.3341(5) 0.4933(2) 0.0211(7) Uani 1 1 d . . . B 1
C46 C 0.1600(2) -0.2136(4) 0.45372(19) 0.0183(7) Uani 1 1 d . . . B 1
C51 C 0.3416(2) 0.1539(4) 0.46082(18) 0.0154(6) Uani 1 1 d . . . B 1
C52 C 0.4275(2) 0.1881(4) 0.44245(19) 0.0168(7) Uani 1 1 d . . . B 1
C53 C 0.4837(2) 0.3077(5) 0.4739(2) 0.0189(7) Uani 1 1 d . . . B 1
C54 C 0.4561(2) 0.4017(5) 0.5256(2) 0.0204(7) Uani 1 1 d . . . B 1
C55 C 0.3711(3) 0.3753(5) 0.54555(19) 0.0200(7) Uani 1 1 d . . . B 1
C56 C 0.3167(2) 0.2556(5) 0.51298(18) 0.0177(7) Uani 1 1 d . . . B 1
C61 C 0.3074(2) -0.0982(4) 0.36686(18) 0.0161(6) Uani 1 1 d . . . B 1
C62 C 0.2703(2) -0.1273(5) 0.29920(19) 0.0209(7) Uani 1 1 d . . . B 1
C63 C 0.3031(3) -0.2409(6) 0.2552(2) 0.0277(9) Uani 1 1 d . . . B 1
C64 C 0.3764(3) -0.3347(6) 0.2802(2) 0.0288(9) Uani 1 1 d . . . B 1
C65 C 0.4161(2) -0.3123(5) 0.3474(2) 0.0216(7) Uani 1 1 d . . . B 1
C66 C 0.3811(2) -0.1982(5) 0.38881(18) 0.0157(7) Uani 1 1 d . . . B 1
F32 F 0.07141(15) 0.0779(3) 0.45849(14) 0.0294(5) Uani 1 1 d . . . B 1
F33 F -0.04259(15) 0.2965(3) 0.40254(16) 0.0387(7) Uani 1 1 d . . . B 1
F34 F 0.0012(2) 0.4920(4) 0.29874(19) 0.0478(8) Uani 1 1 d . . . B 1
F35 F 0.1698(2) 0.4690(3) 0.25594(15) 0.0439(7) Uani 1 1 d . . . B 1
F36 F 0.28934(17) 0.2487(3) 0.31326(12) 0.0280(5) Uani 1 1 d . . . B 1
F42 F 0.33128(15) -0.0406(3) 0.57852(12) 0.0241(5) Uani 1 1 d . . . B 1
F43 F 0.26394(17) -0.2615(3) 0.65615(12) 0.0291(5) Uani 1 1 d . . . B 1
F44 F 0.12962(18) -0.4684(3) 0.60109(14) 0.0276(5) Uani 1 1 d . . . B 1
F45 F 0.05836(16) -0.4315(3) 0.46581(13) 0.0280(5) Uani 1 1 d . . . B 1
F46 F 0.12120(14) -0.2037(3) 0.38666(11) 0.0226(4) Uani 1 1 d . . . B 1
F51 F 0.46072(14) 0.1068(3) 0.39046(12) 0.0213(4) Uani 1 1 d . . . B 1
F52 F 0.56692(14) 0.3306(3) 0.45363(13) 0.0265(5) Uani 1 1 d . . . B 1
F53 F 0.51050(17) 0.5175(3) 0.55682(15) 0.0287(5) Uani 1 1 d . . . B 1
F54 F 0.34298(18) 0.4683(3) 0.59537(14) 0.0263(6) Uani 1 1 d . . . B 1
F55 F 0.23363(14) 0.2390(3) 0.53398(11) 0.0228(5) Uani 1 1 d . . . B 1
F62 F 0.19525(16) -0.0470(3) 0.27038(12) 0.0273(5) Uani 1 1 d . . . B 1
F63 F 0.26248(19) -0.2609(4) 0.19028(13) 0.0421(7) Uani 1 1 d . . . B 1
F64 F 0.4090(2) -0.4469(4) 0.23980(16) 0.0453(9) Uani 1 1 d . . . B 1
F65 F 0.48839(16) -0.4033(3) 0.37229(13) 0.0291(5) Uani 1 1 d . . . B 1
F66 F 0.42244(14) -0.1852(3) 0.45468(11) 0.0204(4) Uani 1 1 d . . . B 1
B B 0.2666(3) 0.0235(5) 0.4234(2) 0.0153(7) Uani 1 1 d . . . B 1
W9 W 0.6383(5) 1.0253(9) 0.6685(4) 0.014 Uiso 0.0181(4) 1 d . U P C 2
Zr7 Zr 0.8534(12) 1.138(2) 0.6407(9) 0.013 Uiso 0.0181(4) 1 d . U P C 2
Zr8 Zr 0.7475(12) 1.216(2) 0.8044(9) 0.013 Uiso 0.0181(4) 1 d . U P C 2
H1B H 0.687304 0.794100 0.596900 0.019(11) Uiso 1 1 d . . . . .
H2B H 0.836587 0.787800 0.672800 0.07(2) Uiso 1 1 d . . . . .
H3B H 0.809700 1.026100 0.617600 0.06(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.219(4) . ?
W1 C6 2.240(4) . ?
W1 C7 2.266(4) . ?
W1 C2 2.274(4) . ?
W1 C5 2.278(4) . ?
W1 C10 2.294(4) . ?
W1 C8 2.325(4) . ?
W1 C9 2.337(4) . ?
W1 C4 2.351(4) . ?
W1 C3 2.357(4) . ?
W1 Zr3 3.3128(3) . ?
W1 Zr2 3.4132(3) . ?
W1 H2B 1.70742(11) . ?
W1 H3B 1.53848(11) . ?
C1 C5 1.456(6) . ?
C1 C2 1.459(5) . ?
C1 Zr3 2.262(4) . ?
C2 C3 1.413(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.450(5) . ?
C6 C7 1.461(6) . ?
C6 Zr2 2.261(4) . ?
C7 C8 1.411(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.412(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
Zr2 C19 2.507(4) . ?
Zr2 C20 2.514(4) . ?
Zr2 C12 2.516(4) . ?
Zr2 C15 2.521(4) . ?
Zr2 C14 2.524(4) . ?
Zr2 C13 2.527(4) . ?
Zr2 C18 2.531(4) . ?
Zr2 C16 2.535(4) . ?
Zr2 C11 2.539(4) . ?
Zr2 C17 2.555(4) . ?
Zr2 H1B 2.0001(3) . ?
C11 C15 1.411(6) . ?
C11 C12 1.416(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.402(6) . ?
C16 C20 1.407(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
Zr3 C23 2.502(4) . ?
Zr3 C22 2.514(4) . ?
Zr3 C29 2.516(3) . ?
Zr3 C24 2.519(4) . ?
Zr3 C28 2.523(4) . ?
Zr3 C27 2.528(4) . ?
Zr3 C30 2.529(4) . ?
Zr3 C25 2.556(4) . ?
Zr3 C21 2.560(4) . ?
Zr3 C26 2.562(4) . ?
Zr3 H1B 2.0175(3) . ?
C21 C22 1.408(7) . ?
C21 C25 1.409(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.404(6) . ?
C26 C30 1.406(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.413(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.422(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.389(5) . ?
C31 C32 1.407(5) . ?
C31 B 1.653(5) . ?
C32 F32 1.328(5) . ?
C32 C33 1.384(6) . ?
C33 F33 1.350(5) . ?
C33 C34 1.357(7) . ?
C34 F34 1.352(5) . ?
C34 C35 1.402(7) . ?
C35 F35 1.329(5) . ?
C35 C36 1.392(5) . ?
C36 F36 1.348(5) . ?
C41 C42 1.388(5) . ?
C41 C46 1.390(5) . ?
C41 B 1.649(5) . ?
C42 F42 1.356(4) . ?
C42 C43 1.390(5) . ?
C43 F43 1.341(4) . ?
C43 C44 1.366(6) . ?
C44 F44 1.344(4) . ?
C44 C45 1.388(6) . ?
C45 F45 1.346(4) . ?
C45 C46 1.385(5) . ?
C46 F46 1.360(4) . ?
C51 C52 1.394(5) . ?
C51 C56 1.397(5) . ?
C51 B 1.651(5) . ?
C52 F51 1.352(4) . ?
C52 C53 1.385(5) . ?
C53 F52 1.354(4) . ?
C53 C54 1.369(5) . ?
C54 F53 1.346(4) . ?
C54 C55 1.381(5) . ?
C55 F54 1.339(4) . ?
C55 C56 1.380(5) . ?
C56 F55 1.352(4) . ?
C61 C62 1.382(5) . ?
C61 C66 1.394(5) . ?
C61 B 1.654(5) . ?
C62 F62 1.357(4) . ?
C62 C63 1.394(5) . ?
C63 F63 1.338(5) . ?
C63 C64 1.376(6) . ?
C64 F64 1.340(5) . ?
C64 C65 1.376(6) . ?
C65 F65 1.350(4) . ?
C65 C66 1.378(5) . ?
C66 F66 1.353(4) . ?
W9 Zr8 3.316(19) . ?
W9 Zr7 3.430(18) . ?
Zr7 H3B 1.182(17) . ?

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 C6 151.07(14) . . ?
C1 W1 C7 150.91(16) . . ?
C6 W1 C7 37.83(14) . . ?
C1 W1 C2 37.87(14) . . ?
C6 W1 C2 152.94(14) . . ?
C7 W1 C2 158.56(15) . . ?
C1 W1 C5 37.75(14) . . ?
C6 W1 C5 145.68(15) . . ?
C7 W1 C5 116.19(15) . . ?
C2 W1 C5 60.64(16) . . ?
C1 W1 C10 147.81(15) . . ?
C6 W1 C10 37.28(13) . . ?
C7 W1 C10 60.40(15) . . ?
C2 W1 C10 118.59(15) . . ?
C5 W1 C10 170.01(14) . . ?
C1 W1 C8 145.27(15) . . ?
C6 W1 C8 61.90(15) . . ?
C7 W1 C8 35.76(15) . . ?
C2 W1 C8 123.33(16) . . ?
C5 W1 C8 111.88(16) . . ?
C10 W1 C8 59.45(16) . . ?
C1 W1 C9 143.68(14) . . ?
C6 W1 C9 61.52(14) . . ?
C7 W1 C9 59.54(15) . . ?
C2 W1 C9 106.18(15) . . ?
C5 W1 C9 134.56(15) . . ?
C10 W1 C9 35.48(15) . . ?
C8 W1 C9 35.32(17) . . ?
C1 W1 C4 61.74(14) . . ?
C6 W1 C4 142.40(15) . . ?
C7 W1 C4 104.91(15) . . ?
C2 W1 C4 59.26(17) . . ?
C5 W1 C4 35.62(14) . . ?
C10 W1 C4 134.54(15) . . ?
C8 W1 C4 83.55(16) . . ?
C9 W1 C4 99.11(16) . . ?
C1 W1 C3 61.70(14) . . ?
C6 W1 C3 146.22(14) . . ?
C7 W1 C3 123.30(15) . . ?
C2 W1 C3 35.48(16) . . ?
C5 W1 C3 59.27(16) . . ?
C10 W1 C3 113.69(15) . . ?
C8 W1 C3 89.68(16) . . ?
C9 W1 C3 84.78(15) . . ?
C4 W1 C3 34.87(18) . . ?
C1 W1 Zr3 42.84(9) . . ?
C6 W1 Zr3 108.40(10) . . ?
C7 W1 Zr3 130.48(11) . . ?
C2 W1 Zr3 70.05(10) . . ?
C5 W1 Zr3 69.85(10) . . ?
C10 W1 Zr3 119.83(11) . . ?
C8 W1 Zr3 166.07(12) . . ?
C9 W1 Zr3 151.30(12) . . ?
C4 W1 Zr3 102.45(10) . . ?
C3 W1 Zr3 102.45(11) . . ?
C1 W1 Zr2 110.21(9) . . ?
C6 W1 Zr2 40.90(10) . . ?
C7 W1 Zr2 68.19(10) . . ?
C2 W1 Zr2 132.81(12) . . ?
C5 W1 Zr2 120.58(11) . . ?
C10 W1 Zr2 67.90(10) . . ?
C8 W1 Zr2 100.73(11) . . ?
C9 W1 Zr2 100.36(11) . . ?
C4 W1 Zr2 151.38(13) . . ?
C3 W1 Zr2 168.11(12) . . ?
Zr3 W1 Zr2 68.003(8) . . ?
C1 W1 H2B 81.07(9) . . ?
C6 W1 H2B 76.64(9) . . ?
C7 W1 H2B 77.92(11) . . ?
C2 W1 H2B 118.56(10) . . ?
C5 W1 H2B 75.03(11) . . ?
C10 W1 H2B 111.99(10) . . ?
C8 W1 H2B 111.11(12) . . ?
C9 W1 H2B 135.20(11) . . ?
C4 W1 H2B 105.15(12) . . ?
C3 W1 H2B 134.21(12) . . ?
Zr3 W1 H2B 55.342(7) . . ?
Zr2 W1 H2B 46.744(6) . . ?
C1 W1 H3B 79.15(10) . . ?
C6 W1 H3B 81.67(10) . . ?
C7 W1 H3B 119.44(10) . . ?
C2 W1 H3B 77.12(12) . . ?
C5 W1 H3B 115.79(10) . . ?
C10 W1 H3B 72.47(11) . . ?
C8 W1 H3B 131.87(12) . . ?
C9 W1 H3B 100.80(12) . . ?
C4 W1 H3B 135.56(11) . . ?
C3 W1 H3B 108.79(12) . . ?
Zr3 W1 H3B 50.516(7) . . ?
Zr2 W1 H3B 59.861(6) . . ?
H2B W1 H3B 87.523(5) . . ?
C5 C1 C2 104.1(3) . . ?
C5 C1 W1 73.3(2) . . ?
C2 C1 W1 73.1(2) . . ?
C5 C1 Zr3 124.5(3) . . ?
C2 C1 Zr3 124.7(3) . . ?
W1 C1 Zr3 95.33(13) . . ?
C3 C2 C1 109.8(4) . . ?
C3 C2 W1 75.5(2) . . ?
C1 C2 W1 69.0(2) . . ?
C3 C2 H2 125.1 . . ?
C1 C2 H2 125.1 . . ?
W1 C2 H2 121.9 . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 W1 72.3(2) . . ?
C2 C3 W1 69.0(2) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
W1 C3 H3 124.3 . . ?
C3 C4 C5 108.4(4) . . ?
C3 C4 W1 72.8(2) . . ?
C5 C4 W1 69.4(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
W1 C4 H4 123.6 . . ?
C4 C5 C1 109.6(4) . . ?
C4 C5 W1 75.0(2) . . ?
C1 C5 W1 68.9(2) . . ?
C4 C5 H5 125.2 . . ?
C1 C5 H5 125.2 . . ?
W1 C5 H5 122.4 . . ?
C10 C6 C7 104.0(3) . . ?
C10 C6 W1 73.4(2) . . ?
C7 C6 W1 72.0(2) . . ?
C10 C6 Zr2 125.5(3) . . ?
C7 C6 Zr2 125.1(3) . . ?
W1 C6 Zr2 98.66(14) . . ?
C8 C7 C6 109.7(4) . . ?
C8 C7 W1 74.4(2) . . ?
C6 C7 W1 70.1(2) . . ?
C8 C7 H7 125.1 . . ?
C6 C7 H7 125.1 . . ?
W1 C7 H7 121.9 . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 W1 69.8(2) . . ?
C9 C8 W1 72.8(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
W1 C8 H8 123.0 . . ?
C10 C9 C8 108.3(4) . . ?
C10 C9 W1 70.6(2) . . ?
C8 C9 W1 71.9(2) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
W1 C9 H9 123.3 . . ?
C9 C10 C6 109.9(4) . . ?
C9 C10 W1 73.9(2) . . ?
C6 C10 W1 69.3(2) . . ?
C9 C10 H10 125.1 . . ?
C6 C10 H10 125.1 . . ?
W1 C10 H10 123.3 . . ?
C6 Zr2 C19 133.51(14) . . ?
C6 Zr2 C20 106.84(15) . . ?
C19 Zr2 C20 32.36(14) . . ?
C6 Zr2 C12 89.54(14) . . ?
C19 Zr2 C12 129.72(14) . . ?
C20 Zr2 C12 127.45(14) . . ?
C6 Zr2 C15 97.62(15) . . ?
C19 Zr2 C15 90.09(14) . . ?
C20 Zr2 C15 74.27(14) . . ?
C12 Zr2 C15 53.91(14) . . ?
C6 Zr2 C14 128.04(15) . . ?
C19 Zr2 C14 76.73(15) . . ?
C20 Zr2 C14 78.42(15) . . ?
C12 Zr2 C14 53.85(14) . . ?
C15 Zr2 C14 32.46(16) . . ?
C6 Zr2 C13 122.07(15) . . ?
C19 Zr2 C13 99.29(14) . . ?
C20 Zr2 C13 109.83(15) . . ?
C12 Zr2 C13 32.58(14) . . ?
C15 Zr2 C13 53.72(15) . . ?
C14 Zr2 C13 32.33(15) . . ?
C6 Zr2 C18 117.84(14) . . ?
C19 Zr2 C18 32.27(13) . . ?
C20 Zr2 C18 53.24(13) . . ?
C12 Zr2 C18 152.00(14) . . ?
C15 Zr2 C18 122.11(14) . . ?
C14 Zr2 C18 106.47(15) . . ?
C13 Zr2 C18 119.95(14) . . ?
C6 Zr2 C16 80.09(14) . . ?
C19 Zr2 C16 53.51(14) . . ?
C20 Zr2 C16 32.35(15) . . ?
C12 Zr2 C16 146.19(14) . . ?
C15 Zr2 C16 95.42(15) . . ?
C14 Zr2 C16 109.22(15) . . ?
C13 Zr2 C16 141.45(15) . . ?
C18 Zr2 C16 52.98(13) . . ?
C6 Zr2 C11 75.45(14) . . ?
C19 Zr2 C11 122.47(14) . . ?
C20 Zr2 C11 103.13(14) . . ?
C12 Zr2 C11 32.54(14) . . ?
C15 Zr2 C11 32.38(14) . . ?
C14 Zr2 C11 53.65(15) . . ?
C13 Zr2 C11 53.71(15) . . ?
C18 Zr2 C11 154.39(13) . . ?
C16 Zr2 C11 113.85(14) . . ?
C6 Zr2 C17 86.55(13) . . ?
C19 Zr2 C17 53.44(13) . . ?
C20 Zr2 C17 53.33(14) . . ?
C12 Zr2 C17 176.01(14) . . ?
C15 Zr2 C17 125.88(14) . . ?
C14 Zr2 C17 128.59(14) . . ?
C13 Zr2 C17 151.28(14) . . ?
C18 Zr2 C17 31.99(13) . . ?
C16 Zr2 C17 31.97(13) . . ?
C11 Zr2 C17 144.86(14) . . ?
C6 Zr2 W1 40.44(10) . . ?
C19 Zr2 W1 135.73(10) . . ?
C20 Zr2 W1 131.67(11) . . ?
C12 Zr2 W1 92.91(10) . . ?
C15 Zr2 W1 130.47(11) . . ?
C14 Zr2 W1 146.76(11) . . ?
C13 Zr2 W1 118.02(10) . . ?
C18 Zr2 W1 104.18(9) . . ?
C16 Zr2 W1 99.33(10) . . ?
C11 Zr2 W1 99.56(10) . . ?
C17 Zr2 W1 84.62(9) . . ?
C6 Zr2 H1B 114.66(10) . . ?
C19 Zr2 H1B 96.53(10) . . ?
C20 Zr2 H1B 128.72(11) . . ?
C12 Zr2 H1B 82.61(10) . . ?
C15 Zr2 H1B 125.65(11) . . ?
C14 Zr2 H1B 97.38(11) . . ?
C13 Zr2 H1B 72.00(11) . . ?
C18 Zr2 H1B 80.62(9) . . ?
C16 Zr2 H1B 130.96(10) . . ?
C11 Zr2 H1B 115.12(10) . . ?
C17 Zr2 H1B 99.74(9) . . ?
W1 Zr2 H1B 75.172(9) . . ?
C15 C11 C12 107.7(4) . . ?
C15 C11 Zr2 73.1(2) . . ?
C12 C11 Zr2 72.8(2) . . ?
C15 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
Zr2 C11 H11 119.8 . . ?
C13 C12 C11 107.9(4) . . ?
C13 C12 Zr2 74.1(2) . . ?
C11 C12 Zr2 74.6(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Zr2 C12 H12 117.2 . . ?
C14 C13 C12 108.0(4) . . ?
C14 C13 Zr2 73.7(2) . . ?
C12 C13 Zr2 73.3(2) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Zr2 C13 H13 118.9 . . ?
C13 C14 C15 108.2(4) . . ?
C13 C14 Zr2 73.9(2) . . ?
C15 C14 Zr2 73.7(2) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Zr2 C14 H14 118.4 . . ?
C14 C15 C11 108.2(4) . . ?
C14 C15 Zr2 73.9(2) . . ?
C11 C15 Zr2 74.5(2) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Zr2 C15 H15 117.7 . . ?
C17 C16 C20 108.2(4) . . ?
C17 C16 Zr2 74.8(2) . . ?
C20 C16 Zr2 73.0(2) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 H16 125.9 . . ?
Zr2 C16 H16 118.2 . . ?
C18 C17 C16 107.4(4) . . ?
C18 C17 Zr2 73.1(2) . . ?
C16 C17 Zr2 73.2(2) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
Zr2 C17 H17 119.3 . . ?
C19 C18 C17 108.7(4) . . ?
C19 C18 Zr2 72.9(2) . . ?
C17 C18 Zr2 74.9(2) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
Zr2 C18 H18 118.4 . . ?
C20 C19 C18 107.7(4) . . ?
C20 C19 Zr2 74.1(2) . . ?
C18 C19 Zr2 74.8(2) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Zr2 C19 H19 117.0 . . ?
C19 C20 C16 108.0(4) . . ?
C19 C20 Zr2 73.5(2) . . ?
C16 C20 Zr2 74.6(2) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Zr2 C20 H20 117.8 . . ?
C1 Zr3 C23 105.98(14) . . ?
C1 Zr3 C22 79.06(14) . . ?
C23 Zr3 C22 32.48(14) . . ?
C1 Zr3 C29 123.36(14) . . ?
C23 Zr3 C29 107.54(14) . . ?
C22 Zr3 C29 139.17(14) . . ?
C1 Zr3 C24 133.16(15) . . ?
C23 Zr3 C24 32.75(15) . . ?
C22 Zr3 C24 54.17(15) . . ?
C29 Zr3 C24 97.32(15) . . ?
C1 Zr3 C28 125.84(14) . . ?
C23 Zr3 C28 76.43(14) . . ?
C22 Zr3 C28 106.84(14) . . ?
C29 Zr3 C28 32.58(13) . . ?
C24 Zr3 C28 76.27(15) . . ?
C1 Zr3 C27 94.61(14) . . ?
C23 Zr3 C27 74.49(14) . . ?
C22 Zr3 C27 94.34(14) . . ?
C29 Zr3 C27 53.94(12) . . ?
C24 Zr3 C27 91.64(15) . . ?
C28 Zr3 C27 32.42(13) . . ?
C1 Zr3 C30 90.90(13) . . ?
C23 Zr3 C30 126.66(14) . . ?
C22 Zr3 C30 145.82(14) . . ?
C29 Zr3 C30 32.72(13) . . ?
C24 Zr3 C30 128.46(15) . . ?
C28 Zr3 C30 53.78(13) . . ?
C27 Zr3 C30 53.62(13) . . ?
C1 Zr3 C25 117.62(15) . . ?
C23 Zr3 C25 53.32(14) . . ?
C22 Zr3 C25 53.41(15) . . ?
C29 Zr3 C25 119.01(15) . . ?
C24 Zr3 C25 32.24(15) . . ?
C28 Zr3 C25 106.72(15) . . ?
C27 Zr3 C25 123.39(15) . . ?
C30 Zr3 C25 151.04(14) . . ?
C1 Zr3 C21 86.27(15) . . ?
C23 Zr3 C21 53.27(14) . . ?
C22 Zr3 C21 32.21(15) . . ?
C29 Zr3 C21 149.90(14) . . ?
C24 Zr3 C21 53.52(15) . . ?
C28 Zr3 C21 127.34(14) . . ?
C27 Zr3 C21 125.37(14) . . ?
C30 Zr3 C21 176.92(14) . . ?
C25 Zr3 C21 31.96(15) . . ?
C1 Zr3 C26 74.91(13) . . ?
C23 Zr3 C26 104.06(14) . . ?
C22 Zr3 C26 114.23(14) . . ?
C29 Zr3 C26 53.47(12) . . ?
C24 Zr3 C26 123.50(15) . . ?
C28 Zr3 C26 53.15(13) . . ?
C27 Zr3 C26 32.01(14) . . ?
C30 Zr3 C26 32.05(12) . . ?
C25 Zr3 C26 155.39(14) . . ?
C21 Zr3 C26 145.41(14) . . ?
C1 Zr3 W1 41.83(9) . . ?
C23 Zr3 W1 132.33(10) . . ?
C22 Zr3 W1 99.88(10) . . ?
C29 Zr3 W1 119.64(10) . . ?
C24 Zr3 W1 135.97(11) . . ?
C28 Zr3 W1 147.26(10) . . ?
C27 Zr3 W1 128.55(10) . . ?
C30 Zr3 W1 93.57(9) . . ?
C25 Zr3 W1 104.28(11) . . ?
C21 Zr3 W1 85.13(10) . . ?
C26 Zr3 W1 98.71(9) . . ?
C1 Zr3 H1B 119.00(9) . . ?
C23 Zr3 H1B 123.78(11) . . ?
C22 Zr3 H1B 127.25(11) . . ?
C29 Zr3 H1B 74.98(9) . . ?
C24 Zr3 H1B 91.25(11) . . ?
C28 Zr3 H1B 100.07(9) . . ?
C27 Zr3 H1B 128.78(9) . . ?
C30 Zr3 H1B 86.23(9) . . ?
C25 Zr3 H1B 75.85(10) . . ?
C21 Zr3 H1B 96.20(11) . . ?
C26 Zr3 H1B 118.26(9) . . ?
W1 Zr3 H1B 77.519(9) . . ?
C22 C21 C25 108.0(4) . . ?
C22 C21 Zr3 72.1(2) . . ?
C25 C21 Zr3 73.9(2) . . ?
C22 C21 H21 126.0 . . ?
C25 C21 H21 126.0 . . ?
Zr3 C21 H21 119.9 . . ?
C23 C22 C21 107.7(4) . . ?
C23 C22 Zr3 73.3(2) . . ?
C21 C22 Zr3 75.7(2) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Zr3 C22 H22 116.9 . . ?
C22 C23 C24 108.8(4) . . ?
C22 C23 Zr3 74.2(2) . . ?
C24 C23 Zr3 74.3(2) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
Zr3 C23 H23 117.8 . . ?
C25 C24 C23 107.0(4) . . ?
C25 C24 Zr3 75.3(2) . . ?
C23 C24 Zr3 73.0(2) . . ?
C25 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
Zr3 C24 H24 117.3 . . ?
C21 C25 C24 108.5(4) . . ?
C21 C25 Zr3 74.2(2) . . ?
C24 C25 Zr3 72.4(2) . . ?
C21 C25 H25 125.7 . . ?
C24 C25 H25 125.7 . . ?
Zr3 C25 H25 119.5 . . ?
C27 C26 C30 108.5(4) . . ?
C27 C26 Zr3 72.7(2) . . ?
C30 C26 Zr3 72.7(2) . . ?
C27 C26 H26 125.7 . . ?
C30 C26 H26 125.7 . . ?
Zr3 C26 H26 120.7 . . ?
C26 C27 C28 107.9(4) . . ?
C26 C27 Zr3 75.3(2) . . ?
C28 C27 Zr3 73.6(2) . . ?
C26 C27 H27 126.1 . . ?
C28 C27 H27 126.1 . . ?
Zr3 C27 H27 117.1 . . ?
C27 C28 C29 108.3(4) . . ?
C27 C28 Zr3 74.0(2) . . ?
C29 C28 Zr3 73.5(2) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
Zr3 C28 H28 118.6 . . ?
C28 C29 C30 107.4(3) . . ?
C28 C29 Zr3 74.0(2) . . ?
C30 C29 Zr3 74.1(2) . . ?
C28 C29 H29 126.3 . . ?
C30 C29 H29 126.3 . . ?
Zr3 C29 H29 117.7 . . ?
C26 C30 C29 107.8(4) . . ?
C26 C30 Zr3 75.3(2) . . ?
C29 C30 Zr3 73.1(2) . . ?
C26 C30 H30 126.1 . . ?
C29 C30 H30 126.1 . . ?
Zr3 C30 H30 117.5 . . ?
C36 C31 C32 114.9(3) . . ?
C36 C31 B 119.3(3) . . ?
C32 C31 B 125.5(3) . . ?
F32 C32 C33 115.0(4) . . ?
F32 C32 C31 122.5(4) . . ?
C33 C32 C31 122.5(4) . . ?
F33 C33 C34 119.8(4) . . ?
F33 C33 C32 119.8(4) . . ?
C34 C33 C32 120.4(4) . . ?
F34 C34 C33 120.6(4) . . ?
F34 C34 C35 119.2(5) . . ?
C33 C34 C35 120.2(4) . . ?
F35 C35 C36 121.5(4) . . ?
F35 C35 C34 120.6(4) . . ?
C36 C35 C34 117.9(4) . . ?
F36 C36 C31 119.7(3) . . ?
F36 C36 C35 116.3(4) . . ?
C31 C36 C35 124.0(4) . . ?
C42 C41 C46 113.1(3) . . ?
C42 C41 B 127.5(3) . . ?
C46 C41 B 119.3(3) . . ?
F42 C42 C41 120.8(3) . . ?
F42 C42 C43 114.8(3) . . ?
C41 C42 C43 124.3(3) . . ?
F43 C43 C44 119.9(3) . . ?
F43 C43 C42 120.2(3) . . ?
C44 C43 C42 119.9(3) . . ?
F44 C44 C43 121.7(4) . . ?
F44 C44 C45 119.6(4) . . ?
C43 C44 C45 118.7(4) . . ?
F45 C45 C46 120.8(3) . . ?
F45 C45 C44 120.0(3) . . ?
C46 C45 C44 119.2(3) . . ?
F46 C46 C45 115.7(3) . . ?
F46 C46 C41 119.6(3) . . ?
C45 C46 C41 124.8(3) . . ?
C52 C51 C56 113.3(3) . . ?
C52 C51 B 127.5(3) . . ?
C56 C51 B 119.0(3) . . ?
F51 C52 C53 115.2(3) . . ?
F51 C52 C51 121.2(3) . . ?
C53 C52 C51 123.6(3) . . ?
F52 C53 C54 119.9(3) . . ?
F52 C53 C52 119.6(3) . . ?
C54 C53 C52 120.5(3) . . ?
F53 C54 C53 120.9(3) . . ?
F53 C54 C55 120.3(3) . . ?
C53 C54 C55 118.8(3) . . ?
F54 C55 C56 121.5(3) . . ?
F54 C55 C54 119.2(3) . . ?
C56 C55 C54 119.3(3) . . ?
F55 C56 C55 116.1(3) . . ?
F55 C56 C51 119.3(3) . . ?
C55 C56 C51 124.6(3) . . ?
C62 C61 C66 113.3(3) . . ?
C62 C61 B 126.8(3) . . ?
C66 C61 B 119.5(3) . . ?
F62 C62 C61 121.4(3) . . ?
F62 C62 C63 113.9(3) . . ?
C61 C62 C63 124.7(3) . . ?
F63 C63 C64 120.7(3) . . ?
F63 C63 C62 120.5(3) . . ?
C64 C63 C62 118.8(4) . . ?
F64 C64 C65 120.2(4) . . ?
F64 C64 C63 120.5(4) . . ?
C65 C64 C63 119.3(3) . . ?
F65 C65 C64 119.6(3) . . ?
F65 C65 C66 120.7(3) . . ?
C64 C65 C66 119.7(3) . . ?
F66 C66 C65 116.4(3) . . ?
F66 C66 C61 119.4(3) . . ?
C65 C66 C61 124.2(3) . . ?
C41 B C51 113.8(3) . . ?
C41 B C31 113.0(3) . . ?
C51 B C31 101.3(3) . . ?
C41 B C61 102.3(3) . . ?
C51 B C61 113.8(3) . . ?
C31 B C61 113.1(3) . . ?
Zr8 W9 Zr7 67.8(4) . . ?
W9 Zr7 H3B 51.0(7) . . ?

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 -2.4(4) . . . . ?
W1 C1 C2 C3 65.0(3) . . . . ?
Zr3 C1 C2 C3 149.7(3) . . . . ?
C5 C1 C2 W1 -67.3(2) . . . . ?
Zr3 C1 C2 W1 84.7(2) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
W1 C2 C3 C4 62.1(3) . . . . ?
C1 C2 C3 W1 -60.9(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
W1 C3 C4 C5 60.6(3) . . . . ?
C2 C3 C4 W1 -60.0(3) . . . . ?
C3 C4 C5 C1 -2.2(5) . . . . ?
W1 C4 C5 C1 60.6(3) . . . . ?
C3 C4 C5 W1 -62.8(3) . . . . ?
C2 C1 C5 C4 2.7(4) . . . . ?
W1 C1 C5 C4 -64.4(3) . . . . ?
Zr3 C1 C5 C4 -149.4(3) . . . . ?
C2 C1 C5 W1 67.2(2) . . . . ?
Zr3 C1 C5 W1 -85.0(2) . . . . ?
C10 C6 C7 C8 -2.7(4) . . . . ?
W1 C6 C7 C8 64.3(3) . . . . ?
Zr2 C6 C7 C8 152.4(3) . . . . ?
C10 C6 C7 W1 -67.0(2) . . . . ?
Zr2 C6 C7 W1 88.0(3) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
W1 C7 C8 C9 63.2(3) . . . . ?
C6 C7 C8 W1 -61.6(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
W1 C8 C9 C10 61.6(3) . . . . ?
C7 C8 C9 W1 -61.3(3) . . . . ?
C8 C9 C10 C6 -2.1(5) . . . . ?
W1 C9 C10 C6 60.3(3) . . . . ?
C8 C9 C10 W1 -62.4(3) . . . . ?
C7 C6 C10 C9 2.9(4) . . . . ?
W1 C6 C10 C9 -63.2(3) . . . . ?
Zr2 C6 C10 C9 -152.0(3) . . . . ?
C7 C6 C10 W1 66.1(2) . . . . ?
Zr2 C6 C10 W1 -88.9(3) . . . . ?
C15 C11 C12 C13 1.9(4) . . . . ?
Zr2 C11 C12 C13 67.2(3) . . . . ?
C15 C11 C12 Zr2 -65.3(3) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
Zr2 C12 C13 C14 66.1(3) . . . . ?
C11 C12 C13 Zr2 -67.6(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
Zr2 C13 C14 C15 66.3(3) . . . . ?
C12 C13 C14 Zr2 -65.8(3) . . . . ?
C13 C14 C15 C11 0.7(5) . . . . ?
Zr2 C14 C15 C11 67.2(3) . . . . ?
C13 C14 C15 Zr2 -66.4(3) . . . . ?
C12 C11 C15 C14 -1.7(4) . . . . ?
Zr2 C11 C15 C14 -66.8(3) . . . . ?
C12 C11 C15 Zr2 65.1(3) . . . . ?
C20 C16 C17 C18 0.3(4) . . . . ?
Zr2 C16 C17 C18 -65.6(3) . . . . ?
C20 C16 C17 Zr2 65.9(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
Zr2 C17 C18 C19 -65.7(3) . . . . ?
C16 C17 C18 Zr2 65.7(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
Zr2 C18 C19 C20 -67.4(3) . . . . ?
C17 C18 C19 Zr2 67.0(3) . . . . ?
C18 C19 C20 C16 0.6(4) . . . . ?
Zr2 C19 C20 C16 -67.3(3) . . . . ?
C18 C19 C20 Zr2 67.8(3) . . . . ?
C17 C16 C20 C19 -0.6(4) . . . . ?
Zr2 C16 C20 C19 66.5(3) . . . . ?
C17 C16 C20 Zr2 -67.1(3) . . . . ?
C25 C21 C22 C23 1.2(4) . . . . ?
Zr3 C21 C22 C23 66.9(3) . . . . ?
C25 C21 C22 Zr3 -65.7(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
Zr3 C22 C23 C24 66.8(3) . . . . ?
C21 C22 C23 Zr3 -68.5(3) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
Zr3 C23 C24 C25 68.3(3) . . . . ?
C22 C23 C24 Zr3 -66.8(3) . . . . ?
C22 C21 C25 C24 -0.3(5) . . . . ?
Zr3 C21 C25 C24 -64.8(3) . . . . ?
C22 C21 C25 Zr3 64.5(3) . . . . ?
C23 C24 C25 C21 -0.7(5) . . . . ?
Zr3 C24 C25 C21 65.9(3) . . . . ?
C23 C24 C25 Zr3 -66.7(3) . . . . ?
C30 C26 C27 C28 -2.6(4) . . . . ?
Zr3 C26 C27 C28 -66.9(3) . . . . ?
C30 C26 C27 Zr3 64.3(3) . . . . ?
C26 C27 C28 C29 2.1(4) . . . . ?
Zr3 C27 C28 C29 -66.0(3) . . . . ?
C26 C27 C28 Zr3 68.1(3) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
Zr3 C28 C29 C30 -67.2(2) . . . . ?
C27 C28 C29 Zr3 66.4(3) . . . . ?
C27 C26 C30 C29 2.2(4) . . . . ?
Zr3 C26 C30 C29 66.4(3) . . . . ?
C27 C26 C30 Zr3 -64.3(3) . . . . ?
C28 C29 C30 C26 -0.8(4) . . . . ?
Zr3 C29 C30 C26 -67.9(3) . . . . ?
C28 C29 C30 Zr3 67.0(3) . . . . ?
C36 C31 C32 F32 -177.3(3) . . . . ?
B C31 C32 F32 -4.4(6) . . . . ?
C36 C31 C32 C33 2.2(5) . . . . ?
B C31 C32 C33 175.1(4) . . . . ?
F32 C32 C33 F33 0.8(5) . . . . ?
C31 C32 C33 F33 -178.7(3) . . . . ?
F32 C32 C33 C34 179.2(4) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
F33 C33 C34 F34 -2.1(6) . . . . ?
C32 C33 C34 F34 179.6(4) . . . . ?
F33 C33 C34 C35 176.8(4) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
F34 C34 C35 F35 -0.5(6) . . . . ?
C33 C34 C35 F35 -179.4(4) . . . . ?
F34 C34 C35 C36 -179.7(4) . . . . ?
C33 C34 C35 C36 1.4(6) . . . . ?
C32 C31 C36 F36 178.6(3) . . . . ?
B C31 C36 F36 5.2(5) . . . . ?
C32 C31 C36 C35 -2.3(6) . . . . ?
B C31 C36 C35 -175.7(4) . . . . ?
F35 C35 C36 F36 0.6(6) . . . . ?
C34 C35 C36 F36 179.7(4) . . . . ?
F35 C35 C36 C31 -178.5(4) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C46 C41 C42 F42 177.6(3) . . . . ?
B C41 C42 F42 1.9(6) . . . . ?
C46 C41 C42 C43 -1.3(5) . . . . ?
B C41 C42 C43 -177.0(3) . . . . ?
F42 C42 C43 F43 2.0(5) . . . . ?
C41 C42 C43 F43 -179.0(3) . . . . ?
F42 C42 C43 C44 -176.7(3) . . . . ?
C41 C42 C43 C44 2.3(6) . . . . ?
F43 C43 C44 F44 0.0(6) . . . . ?
C42 C43 C44 F44 178.7(3) . . . . ?
F43 C43 C44 C45 179.4(3) . . . . ?
C42 C43 C44 C45 -1.9(6) . . . . ?
F44 C44 C45 F45 1.3(5) . . . . ?
C43 C44 C45 F45 -178.2(3) . . . . ?
F44 C44 C45 C46 -179.9(3) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
F45 C45 C46 F46 -0.8(5) . . . . ?
C44 C45 C46 F46 -179.7(3) . . . . ?
F45 C45 C46 C41 179.1(3) . . . . ?
C44 C45 C46 C41 0.2(6) . . . . ?
C42 C41 C46 F46 180.0(3) . . . . ?
B C41 C46 F46 -3.9(5) . . . . ?
C42 C41 C46 C45 0.1(5) . . . . ?
B C41 C46 C45 176.2(3) . . . . ?
C56 C51 C52 F51 -176.7(3) . . . . ?
B C51 C52 F51 -3.0(5) . . . . ?
C56 C51 C52 C53 1.7(5) . . . . ?
B C51 C52 C53 175.5(3) . . . . ?
F51 C52 C53 F52 -2.7(5) . . . . ?
C51 C52 C53 F52 178.8(3) . . . . ?
F51 C52 C53 C54 177.8(3) . . . . ?
C51 C52 C53 C54 -0.7(6) . . . . ?
F52 C53 C54 F53 0.1(5) . . . . ?
C52 C53 C54 F53 179.6(3) . . . . ?
F52 C53 C54 C55 -179.7(3) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
F53 C54 C55 F54 1.2(5) . . . . ?
C53 C54 C55 F54 -179.0(3) . . . . ?
F53 C54 C55 C56 -179.8(3) . . . . ?
C53 C54 C55 C56 0.0(6) . . . . ?
F54 C55 C56 F55 0.5(5) . . . . ?
C54 C55 C56 F55 -178.5(3) . . . . ?
F54 C55 C56 C51 -179.8(3) . . . . ?
C54 C55 C56 C51 1.2(6) . . . . ?
C52 C51 C56 F55 177.8(3) . . . . ?
B C51 C56 F55 3.4(5) . . . . ?
C52 C51 C56 C55 -2.0(5) . . . . ?
B C51 C56 C55 -176.3(3) . . . . ?
C66 C61 C62 F62 176.6(3) . . . . ?
B C61 C62 F62 3.9(6) . . . . ?
C66 C61 C62 C63 -1.9(6) . . . . ?
B C61 C62 C63 -174.5(4) . . . . ?
F62 C62 C63 F63 1.4(6) . . . . ?
C61 C62 C63 F63 179.9(4) . . . . ?
F62 C62 C63 C64 -177.0(4) . . . . ?
C61 C62 C63 C64 1.6(7) . . . . ?
F63 C63 C64 F64 0.6(7) . . . . ?
C62 C63 C64 F64 179.0(4) . . . . ?
F63 C63 C64 C65 -179.3(4) . . . . ?
C62 C63 C64 C65 -1.0(7) . . . . ?
F64 C64 C65 F65 0.4(7) . . . . ?
C63 C64 C65 F65 -179.6(4) . . . . ?
F64 C64 C65 C66 -179.0(4) . . . . ?
C63 C64 C65 C66 0.9(7) . . . . ?
F65 C65 C66 F66 -0.7(5) . . . . ?
C64 C65 C66 F66 178.7(4) . . . . ?
F65 C65 C66 C61 179.2(3) . . . . ?
C64 C65 C66 C61 -1.4(6) . . . . ?
C62 C61 C66 F66 -178.3(3) . . . . ?
B C61 C66 F66 -5.1(5) . . . . ?
C62 C61 C66 C65 1.8(5) . . . . ?
B C61 C66 C65 175.0(3) . . . . ?
C42 C41 B C51 -9.7(5) . . . . ?
C46 C41 B C51 174.8(3) . . . . ?
C42 C41 B C31 -124.6(4) . . . . ?
C46 C41 B C31 59.9(4) . . . . ?
C42 C41 B C61 113.5(4) . . . . ?
C46 C41 B C61 -62.0(4) . . . . ?
C52 C51 B C41 127.5(4) . . . . ?
C56 C51 B C41 -59.0(4) . . . . ?
C52 C51 B C31 -110.9(4) . . . . ?
C56 C51 B C31 62.5(4) . . . . ?
C52 C51 B C61 10.8(5) . . . . ?
C56 C51 B C61 -175.7(3) . . . . ?
C36 C31 B C41 -175.3(3) . . . . ?
C32 C31 B C41 12.1(5) . . . . ?
C36 C31 B C51 62.6(4) . . . . ?
C32 C31 B C51 -110.1(4) . . . . ?
C36 C31 B C61 -59.7(4) . . . . ?
C32 C31 B C61 127.7(4) . . . . ?
C62 C61 B C41 108.0(4) . . . . ?
C66 C61 B C41 -64.3(4) . . . . ?
C62 C61 B C51 -128.8(4) . . . . ?
C66 C61 B C51 58.9(4) . . . . ?
C62 C61 B C31 -13.9(5) . . . . ?
C66 C61 B C31 173.9(3) . . . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.074



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZrCp2WCp2H2PMe3
_database_code_depnum_ccdc_archive 'CCDC 2212597'
loop_
_audit_author_name
_audit_author_address
'David L Hughes'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         '2(C23 H30 P W Zr), 2(C24 B F20)'
_chemical_formula_sum            'C94 H60 B2 F40 P2 W2 Zr2'
_chemical_formula_weight         2583.12
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.6914(18)
_cell_length_b                   17.9195(19)
_cell_length_c                   18.449(2)
_cell_angle_alpha                98.483(3)
_cell_angle_beta                 107.679(3)
_cell_angle_gamma                115.933(3)
_cell_volume                     4467.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      28.2876
_cell_measurement_theta_min      2.3803
_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_meas      ?
_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
_exptl_special_details           
;
;
_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_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_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_diffrn_source_type              ?
_reflns_number_gt                19435
_reflns_number_total             20278
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         3.524
_refine_diff_density_min         -2.634
_refine_ls_extinction_coef       ?
_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_constraints    ?
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         20278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.056
_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
_refine_special_details          
;
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 ?

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 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SF014
_database_code_depnum_ccdc_archive 'CCDC 2212599'
loop_
_audit_author_name
_audit_author_address
'David L Hughes'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     'anything, something!'
_chemical_formula_moiety         'C27 H33 W Zr, C19 H3 B F15'
_chemical_formula_sum            'C46 H36 B F15 W Zr'
_chemical_formula_weight         1159.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.48527(8)
_cell_length_b                   22.02675(15)
_cell_length_c                   10.72318(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.0459(11)
_cell_angle_gamma                90
_cell_volume                     2012.86(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    88932
_cell_measurement_theta_min      2.2840
_cell_measurement_theta_max      32.2230

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.219
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63156
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            100454
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10421
_reflns_number_gt                10353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.8413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0126(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10421
_refine_ls_number_parameters     721
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0120
_refine_ls_wR_factor_ref         0.0290
_refine_ls_wR_factor_gt          0.0289
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
W W 0.77471(2) 0.60561(2) 0.52973(2) 0.00966(2) Uani 1 1 d . . . . .
Zr Zr 0.57221(2) 0.67866(2) 0.63682(2) 0.00822(4) Uani 1 1 d . . . . .
C1 C 0.4299(3) 0.57958(12) 0.6519(3) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.3516(2) 0.60007(14) 0.5135(2) 0.0143(4) Uani 1 1 d . . . . .
C3 C 0.2834(3) 0.65703(12) 0.5142(3) 0.0163(5) Uani 1 1 d . . . . .
C4 C 0.3171(3) 0.67080(12) 0.6531(3) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.4073(3) 0.62306(11) 0.7375(3) 0.0167(5) Uani 1 1 d . . . . .
C6 C 0.7057(3) 0.78053(11) 0.7282(3) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.6993(3) 0.77488(11) 0.5954(3) 0.0158(5) Uani 1 1 d . . . . .
C8 C 0.5399(4) 0.77490(11) 0.4974(3) 0.0182(5) Uani 1 1 d . . . . .
C9 C 0.4485(3) 0.78260(12) 0.5700(3) 0.0197(5) Uani 1 1 d . . . . .
C10 C 0.5504(4) 0.78506(12) 0.7122(3) 0.0180(6) Uani 1 1 d . . . . .
C11 C 0.5852(4) 0.64308(15) 0.3272(3) 0.0218(6) Uani 1 1 d . . . . .
C12 C 0.6000(4) 0.57930(15) 0.3081(3) 0.0228(6) Uani 1 1 d . . . . .
C13 C 0.7522(4) 0.56938(15) 0.3203(3) 0.0235(6) Uani 1 1 d . . . . .
C14 C 0.8308(4) 0.62626(14) 0.3444(3) 0.0243(6) Uani 1 1 d . . . . .
C15 C 0.7282(4) 0.67151(14) 0.3474(3) 0.0235(6) Uani 1 1 d . . . . .
C16 C 0.8852(3) 0.59422(10) 0.7653(2) 0.0127(5) Uani 1 1 d . . . . .
C17 C 1.0052(3) 0.61418(12) 0.7257(2) 0.0138(5) Uani 1 1 d . . . . .
C18 C 1.0260(3) 0.56830(12) 0.6427(3) 0.0157(5) Uani 1 1 d . . . . .
C19 C 0.9222(3) 0.51959(11) 0.6303(3) 0.0153(5) Uani 1 1 d . . . . .
C20 C 0.8382(3) 0.53459(11) 0.7064(3) 0.0130(4) Uani 1 1 d . . . . .
C21 C 0.7110(3) 0.68778(13) 0.9753(3) 0.0169(5) Uani 1 1 d . . . . .
C22 C 0.8855(4) 0.54562(14) 1.0692(3) 0.0240(6) Uani 1 1 d . . . . .
C23 C 1.0527(3) 0.64137(15) 1.1354(3) 0.0244(6) Uani 1 1 d . . . . .
C24 C 1.1140(4) 0.55747(16) 1.0174(3) 0.0263(6) Uani 1 1 d . . . . .
C25 C 0.9762(3) 0.59188(11) 1.0250(3) 0.0175(5) Uani 1 1 d . . . . .
C26 C 0.8594(3) 0.61974(10) 0.8830(2) 0.0118(5) Uani 1 1 d . . . . .
C27 C 0.7421(3) 0.65928(11) 0.8607(2) 0.0120(4) Uani 1 1 d . . . . .
H H 0.789(4) 0.6759(18) 0.591(4) 0.028(9) Uiso 1 1 d . . . . .
HA H 0.622(5) 0.5813(19) 0.539(4) 0.042(12) Uiso 1 1 d . . . . .
H1 H 0.489(3) 0.5443(14) 0.686(3) 0.009(7) Uiso 1 1 d . . . . .
H2 H 0.346(4) 0.5817(16) 0.437(4) 0.022(9) Uiso 1 1 d . . . . .
H3 H 0.227(4) 0.6827(18) 0.428(4) 0.026(9) Uiso 1 1 d . . . . .
H4 H 0.284(5) 0.7021(19) 0.681(4) 0.034(10) Uiso 1 1 d . . . . .
H5 H 0.445(4) 0.6207(15) 0.835(4) 0.020(9) Uiso 1 1 d . . . . .
H6 H 0.801(5) 0.7797(18) 0.814(4) 0.028(10) Uiso 1 1 d . . . . .
H7 H 0.779(4) 0.7736(16) 0.576(4) 0.017(8) Uiso 1 1 d . . . . .
H8 H 0.497(4) 0.7744(16) 0.403(4) 0.016(9) Uiso 1 1 d . . . . .
H9 H 0.329(4) 0.7846(16) 0.526(4) 0.019(9) Uiso 1 1 d . . . . .
H10 H 0.515(5) 0.7899(18) 0.780(4) 0.030(10) Uiso 1 1 d . . . . .
H11 H 0.490(5) 0.6649(18) 0.318(4) 0.026(10) Uiso 1 1 d . . . . .
H12 H 0.528(5) 0.5542(18) 0.290(4) 0.026(10) Uiso 1 1 d . . . . .
H13 H 0.796(4) 0.5336(18) 0.319(4) 0.023(8) Uiso 1 1 d . . . . .
H14 H 0.935(5) 0.6321(17) 0.362(4) 0.029(10) Uiso 1 1 d . . . . .
H15 H 0.748(4) 0.7126(17) 0.358(4) 0.027(9) Uiso 1 1 d . . . . .
H17 H 1.059(4) 0.6519(17) 0.750(4) 0.023(9) Uiso 1 1 d . . . . .
H18 H 1.097(4) 0.5680(15) 0.600(3) 0.018(8) Uiso 1 1 d . . . . .
H19 H 0.911(4) 0.4861(17) 0.580(4) 0.022(9) Uiso 1 1 d . . . . .
H20 H 0.765(4) 0.5108(15) 0.719(3) 0.017(8) Uiso 1 1 d . . . . .
H21A H 0.729(4) 0.6599(17) 1.044(4) 0.022(9) Uiso 1 1 d . . . . .
H21B H 0.603(4) 0.7028(15) 0.941(3) 0.014(8) Uiso 1 1 d . . . . .
H21C H 0.787(4) 0.7220(19) 1.017(4) 0.027(10) Uiso 1 1 d . . . . .
H22A H 0.855(5) 0.515(2) 1.005(5) 0.043(12) Uiso 1 1 d . . . . .
H22B H 0.957(4) 0.5279(17) 1.163(4) 0.023(9) Uiso 1 1 d . . . . .
H22C H 0.790(4) 0.5660(18) 1.075(4) 0.027(9) Uiso 1 1 d . . . . .
H23A H 1.109(5) 0.672(2) 1.108(4) 0.036(11) Uiso 1 1 d . . . . .
H23B H 1.129(5) 0.6231(18) 1.216(4) 0.040(12) Uiso 1 1 d . . . . .
H23C H 0.982(5) 0.6644(17) 1.159(4) 0.024(9) Uiso 1 1 d . . . . .
H24A H 1.079(4) 0.5281(18) 0.950(4) 0.026(9) Uiso 1 1 d . . . . .
H24B H 1.176(4) 0.5419(18) 1.108(4) 0.025(9) Uiso 1 1 d . . . . .
H24C H 1.182(5) 0.5847(18) 0.996(4) 0.035(11) Uiso 1 1 d . . . . .
B B 0.5969(3) 0.91064(12) 0.1352(3) 0.0112(5) Uani 1 1 d . . . . .
C28 C 0.4501(3) 0.87262(11) 0.0129(2) 0.0123(4) Uani 1 1 d . . . . .
C29 C 0.4192(3) 0.81281(12) 0.0334(3) 0.0142(4) Uani 1 1 d . . . . .
C30 C 0.2988(3) 0.77801(12) -0.0618(3) 0.0175(5) Uani 1 1 d . . . . .
C31 C 0.2010(3) 0.80296(13) -0.1881(3) 0.0195(5) Uani 1 1 d . . . . .
C32 C 0.2265(3) 0.86158(14) -0.2164(3) 0.0207(5) Uani 1 1 d . . . . .
C33 C 0.3490(3) 0.89473(12) -0.1176(3) 0.0165(5) Uani 1 1 d . . . . .
C34 C 0.5759(3) 0.91450(10) 0.2809(3) 0.0119(4) Uani 1 1 d . . . . .
C35 C 0.6989(3) 0.93244(11) 0.4057(3) 0.0143(5) Uani 1 1 d . . . . .
C36 C 0.6888(3) 0.94117(12) 0.5292(3) 0.0173(5) Uani 1 1 d . . . . .
C37 C 0.5478(4) 0.93183(12) 0.5338(3) 0.0182(5) Uani 1 1 d . . . . .
C38 C 0.4207(3) 0.91496(11) 0.4140(3) 0.0155(5) Uani 1 1 d . . . . .
C39 C 0.4362(3) 0.90783(11) 0.2916(3) 0.0127(5) Uani 1 1 d . . . . .
C40 C 0.7576(3) 0.87242(11) 0.1569(3) 0.0123(4) Uani 1 1 d . . . . .
C41 C 0.8179(3) 0.87671(12) 0.0597(3) 0.0157(5) Uani 1 1 d . . . . .
C42 C 0.9543(3) 0.84827(13) 0.0725(3) 0.0193(5) Uani 1 1 d . . . . .
C43 C 1.0358(3) 0.81161(12) 0.1851(3) 0.0208(5) Uani 1 1 d . . . . .
C44 C 0.9789(3) 0.80378(12) 0.2810(3) 0.0194(5) Uani 1 1 d . . . . .
C45 C 0.8431(3) 0.83350(11) 0.2655(3) 0.0146(5) Uani 1 1 d . . . . .
C46 C 0.6086(3) 0.98167(12) 0.0961(3) 0.0153(5) Uani 1 1 d . . . . .
F29 F 0.50781(19) 0.78562(7) 0.15668(16) 0.0199(3) Uani 1 1 d . . . . .
F30 F 0.2751(2) 0.72045(8) -0.0330(2) 0.0275(4) Uani 1 1 d . . . . .
F31 F 0.0818(2) 0.77018(9) -0.2818(2) 0.0299(4) Uani 1 1 d . . . . .
F32 F 0.1340(2) 0.88644(9) -0.3402(2) 0.0344(5) Uani 1 1 d . . . . .
F33 F 0.3627(2) 0.95185(8) -0.15619(18) 0.0260(4) Uani 1 1 d . . . . .
F35 F 0.84221(17) 0.94366(7) 0.41086(16) 0.0186(3) Uani 1 1 d . . . . .
F36 F 0.8145(2) 0.95926(8) 0.64395(17) 0.0267(4) Uani 1 1 d . . . . .
F37 F 0.5341(2) 0.93975(8) 0.65186(18) 0.0260(4) Uani 1 1 d . . . . .
F38 F 0.28124(19) 0.90487(8) 0.41525(18) 0.0208(3) Uani 1 1 d . . . . .
F39 F 0.30131(17) 0.89436(7) 0.17898(16) 0.0179(3) Uani 1 1 d . . . . .
F41 F 0.74166(19) 0.90914(8) -0.05775(16) 0.0208(3) Uani 1 1 d . . . . .
F42 F 1.0048(2) 0.85547(9) -0.02557(18) 0.0261(4) Uani 1 1 d . . . . .
F43 F 1.1682(2) 0.78310(8) 0.2008(2) 0.0299(4) Uani 1 1 d . . . . .
F44 F 1.0540(2) 0.76681(8) 0.3914(2) 0.0281(4) Uani 1 1 d . . . . .
F45 F 0.79792(19) 0.82109(7) 0.36627(17) 0.0181(3) Uani 1 1 d . . . . .
H46A H 0.695(4) 0.9990(15) 0.170(4) 0.015(8) Uiso 1 1 d . . . . .
H46B H 0.518(4) 1.0038(16) 0.083(4) 0.020(8) Uiso 1 1 d . . . . .
H46C H 0.624(4) 0.9885(16) 0.016(4) 0.018(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W C17 2.280(2) . ?
W C11 2.280(3) . ?
W C16 2.284(2) . ?
W C12 2.296(3) . ?
W C18 2.300(3) . ?
W C13 2.303(3) . ?
W C15 2.317(3) . ?
W C14 2.317(3) . ?
W C19 2.320(2) . ?
W C20 2.323(2) . ?
W Zr 3.0878(2) . ?
W H 1.66(4) . ?
W HA 1.58(4) . ?
Zr C27 2.268(2) . ?
Zr C4 2.507(3) . ?
Zr C3 2.509(2) . ?
Zr C10 2.517(3) . ?
Zr C9 2.528(3) . ?
Zr C8 2.534(3) . ?
Zr C6 2.551(3) . ?
Zr C5 2.568(2) . ?
Zr C7 2.571(3) . ?
Zr C2 2.587(3) . ?
Zr C1 2.608(2) . ?
Zr H 2.32(4) . ?
C1 C5 1.407(4) . ?
C1 C2 1.411(3) . ?
C1 H1 0.93(3) . ?
C2 C3 1.413(4) . ?
C2 H2 0.89(4) . ?
C3 C4 1.413(4) . ?
C3 H3 1.01(4) . ?
C4 C5 1.406(4) . ?
C4 H4 0.86(4) . ?
C5 H5 0.94(3) . ?
C6 C7 1.404(4) . ?
C6 C10 1.410(4) . ?
C6 H6 0.97(4) . ?
C7 C8 1.412(4) . ?
C7 H7 0.87(4) . ?
C8 C9 1.406(4) . ?
C8 H8 0.91(4) . ?
C9 C10 1.403(4) . ?
C9 H9 1.02(4) . ?
C10 H10 0.93(4) . ?
C11 C15 1.422(4) . ?
C11 C12 1.435(4) . ?
C11 H11 0.99(4) . ?
C12 C13 1.408(5) . ?
C12 H12 0.83(4) . ?
C13 C14 1.422(4) . ?
C13 H13 0.89(4) . ?
C14 C15 1.403(5) . ?
C14 H14 0.93(4) . ?
C15 H15 0.92(4) . ?
C16 C20 1.441(3) . ?
C16 C17 1.447(3) . ?
C16 C26 1.497(3) . ?
C17 C18 1.416(4) . ?
C17 H17 0.95(4) . ?
C18 C19 1.422(4) . ?
C18 H18 0.97(3) . ?
C19 C20 1.408(3) . ?
C19 H19 0.89(4) . ?
C20 H20 0.92(3) . ?
C21 C27 1.520(3) . ?
C21 H21A 0.92(4) . ?
C21 H21B 0.98(3) . ?
C21 H21C 1.00(4) . ?
C22 C25 1.537(4) . ?
C22 H22A 0.91(5) . ?
C22 H22B 1.01(4) . ?
C22 H22C 1.04(4) . ?
C23 C25 1.537(4) . ?
C23 H23A 0.98(5) . ?
C23 H23B 0.94(4) . ?
C23 H23C 0.96(4) . ?
C24 C25 1.544(4) . ?
C24 H24A 0.92(4) . ?
C24 H24B 0.95(4) . ?
C24 H24C 0.98(4) . ?
C25 C26 1.562(3) . ?
C26 C27 1.349(3) . ?
B C46 1.636(4) . ?
B C28 1.660(4) . ?
B C34 1.662(4) . ?
B C40 1.666(4) . ?
C28 C29 1.388(3) . ?
C28 C33 1.391(3) . ?
C29 F29 1.355(3) . ?
C29 C30 1.383(3) . ?
C30 F30 1.347(3) . ?
C30 C31 1.376(4) . ?
C31 F31 1.346(3) . ?
C31 C32 1.372(4) . ?
C32 F32 1.345(3) . ?
C32 C33 1.388(4) . ?
C33 F33 1.348(3) . ?
C34 C39 1.388(4) . ?
C34 C35 1.392(3) . ?
C35 F35 1.358(3) . ?
C35 C36 1.382(4) . ?
C36 F36 1.344(3) . ?
C36 C37 1.376(4) . ?
C37 F37 1.340(3) . ?
C37 C38 1.371(4) . ?
C38 F38 1.348(3) . ?
C38 C39 1.392(4) . ?
C39 F39 1.352(3) . ?
C40 C45 1.385(4) . ?
C40 C41 1.395(3) . ?
C41 F41 1.349(3) . ?
C41 C42 1.389(4) . ?
C42 F42 1.343(3) . ?
C42 C43 1.374(4) . ?
C43 F43 1.347(3) . ?
C43 C44 1.365(4) . ?
C44 F44 1.353(3) . ?
C44 C45 1.388(4) . ?
C45 F45 1.354(3) . ?
C46 H46A 0.94(3) . ?
C46 H46B 0.94(4) . ?
C46 H46C 0.95(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
C17 W C11 152.10(11) . . ?
C17 W C16 36.97(8) . . ?
C11 W C16 151.65(10) . . ?
C17 W C12 159.92(11) . . ?
C11 W C12 36.55(11) . . ?
C16 W C12 152.77(10) . . ?
C17 W C18 36.02(9) . . ?
C11 W C18 146.33(11) . . ?
C16 W C18 60.78(9) . . ?
C12 W C18 124.42(11) . . ?
C17 W C13 124.63(10) . . ?
C11 W C13 59.99(12) . . ?
C16 W C13 147.28(10) . . ?
C12 W C13 35.66(12) . . ?
C18 W C13 91.20(11) . . ?
C17 W C15 118.43(10) . . ?
C11 W C15 36.02(11) . . ?
C16 W C15 145.79(9) . . ?
C12 W C15 60.08(11) . . ?
C18 W C15 115.96(11) . . ?
C13 W C15 59.50(12) . . ?
C17 W C14 106.60(10) . . ?
C11 W C14 59.60(12) . . ?
C16 W C14 143.45(10) . . ?
C12 W C14 59.67(12) . . ?
C18 W C14 86.95(11) . . ?
C13 W C14 35.87(11) . . ?
C15 W C14 35.26(11) . . ?
C17 W C19 60.05(9) . . ?
C11 W C19 143.16(11) . . ?
C16 W C19 60.41(9) . . ?
C12 W C19 106.79(11) . . ?
C18 W C19 35.86(9) . . ?
C13 W C19 87.08(10) . . ?
C15 W C19 139.13(10) . . ?
C14 W C19 103.89(10) . . ?
C17 W C20 60.26(9) . . ?
C11 W C20 146.50(10) . . ?
C16 W C20 36.43(8) . . ?
C12 W C20 119.01(10) . . ?
C18 W C20 59.49(9) . . ?
C13 W C20 116.21(10) . . ?
C15 W C20 174.43(11) . . ?
C14 W C20 139.18(10) . . ?
C19 W C20 35.30(8) . . ?
C17 W Zr 96.64(6) . . ?
C11 W Zr 78.85(8) . . ?
C16 W Zr 72.81(6) . . ?
C12 W Zr 103.43(9) . . ?
C18 W Zr 131.33(7) . . ?
C13 W Zr 137.44(8) . . ?
C15 W Zr 93.92(8) . . ?
C14 W Zr 129.15(8) . . ?
C19 W Zr 126.82(6) . . ?
C20 W Zr 91.63(6) . . ?
C17 W H 71.3(13) . . ?
C11 W H 86.2(13) . . ?
C16 W H 75.4(13) . . ?
C12 W H 122.7(13) . . ?
C18 W H 103.7(13) . . ?
C13 W H 131.6(13) . . ?
C15 W H 72.7(13) . . ?
C14 W H 98.4(13) . . ?
C19 W H 130.4(13) . . ?
C20 W H 111.0(13) . . ?
Zr W H 47.6(13) . . ?
C17 W HA 120.2(16) . . ?
C11 W HA 79.8(16) . . ?
C16 W HA 83.2(16) . . ?
C12 W HA 73.5(16) . . ?
C18 W HA 127.5(16) . . ?
C13 W HA 104.3(15) . . ?
C15 W HA 115.1(16) . . ?
C14 W HA 132.8(16) . . ?
C19 W HA 94.3(16) . . ?
C20 W HA 68.8(16) . . ?
Zr W HA 54.5(15) . . ?
H W HA 102(2) . . ?
C27 Zr C4 99.91(9) . . ?
C27 Zr C3 128.59(9) . . ?
C4 Zr C3 32.72(9) . . ?
C27 Zr C10 87.46(10) . . ?
C4 Zr C10 79.86(9) . . ?
C3 Zr C10 96.91(9) . . ?
C27 Zr C9 119.74(9) . . ?
C4 Zr C9 74.96(9) . . ?
C3 Zr C9 76.09(9) . . ?
C10 Zr C9 32.28(10) . . ?
C27 Zr C8 128.87(9) . . ?
C4 Zr C8 103.21(9) . . ?
C3 Zr C8 91.62(9) . . ?
C10 Zr C8 53.48(9) . . ?
C9 Zr C8 32.26(9) . . ?
C27 Zr C6 75.93(9) . . ?
C4 Zr C6 111.43(9) . . ?
C3 Zr C6 127.72(9) . . ?
C10 Zr C6 32.29(9) . . ?
C9 Zr C6 53.32(9) . . ?
C8 Zr C6 53.26(9) . . ?
C27 Zr C5 75.30(9) . . ?
C4 Zr C5 32.13(9) . . ?
C3 Zr C5 53.38(9) . . ?
C10 Zr C5 99.08(9) . . ?
C9 Zr C5 104.98(9) . . ?
C8 Zr C5 135.13(9) . . ?
C6 Zr C5 123.31(9) . . ?
C27 Zr C7 99.72(9) . . ?
C4 Zr C7 127.51(9) . . ?
C3 Zr C7 123.55(9) . . ?
C10 Zr C7 53.06(9) . . ?
C9 Zr C7 53.06(9) . . ?
C8 Zr C7 32.11(9) . . ?
C6 Zr C7 31.81(9) . . ?
C5 Zr C7 152.12(8) . . ?
C27 Zr C2 117.02(8) . . ?
C4 Zr C2 53.19(8) . . ?
C3 Zr C2 32.15(8) . . ?
C10 Zr C2 128.69(9) . . ?
C9 Zr C2 106.89(9) . . ?
C8 Zr C2 113.39(9) . . ?
C6 Zr C2 159.79(9) . . ?
C5 Zr C2 52.46(8) . . ?
C7 Zr C2 142.98(8) . . ?
C27 Zr C1 85.61(8) . . ?
C4 Zr C1 52.86(8) . . ?
C3 Zr C1 52.98(8) . . ?
C10 Zr C1 129.89(9) . . ?
C9 Zr C1 125.94(8) . . ?
C8 Zr C1 143.58(9) . . ?
C6 Zr C1 153.54(9) . . ?
C5 Zr C1 31.53(8) . . ?
C7 Zr C1 174.25(9) . . ?
C2 Zr C1 31.50(8) . . ?
C27 Zr W 91.52(6) . . ?
C4 Zr W 140.07(6) . . ?
C3 Zr W 114.85(6) . . ?
C10 Zr W 139.20(7) . . ?
C9 Zr W 130.80(7) . . ?
C8 Zr W 98.65(7) . . ?
C6 Zr W 108.44(6) . . ?
C5 Zr W 120.07(6) . . ?
C7 Zr W 87.13(6) . . ?
C2 Zr W 87.52(6) . . ?
C1 Zr W 90.59(6) . . ?
C27 Zr H 86.3(10) . . ?
C4 Zr H 170.8(10) . . ?
C3 Zr H 138.7(10) . . ?
C10 Zr H 107.4(10) . . ?
C9 Zr H 108.0(10) . . ?
C8 Zr H 77.6(10) . . ?
C6 Zr H 76.6(10) . . ?
C5 Zr H 146.9(10) . . ?
C7 Zr H 57.2(10) . . ?
C2 Zr H 117.9(10) . . ?
C1 Zr H 121.5(10) . . ?
W Zr H 32.0(10) . . ?
C5 C1 C2 108.0(2) . . ?
C5 C1 Zr 72.66(14) . . ?
C2 C1 Zr 73.42(15) . . ?
C5 C1 H1 123.3(19) . . ?
C2 C1 H1 128.7(19) . . ?
Zr C1 H1 119.1(18) . . ?
C1 C2 C3 108.0(2) . . ?
C1 C2 Zr 75.08(14) . . ?
C3 C2 Zr 70.89(15) . . ?
C1 C2 H2 128(2) . . ?
C3 C2 H2 124(2) . . ?
Zr C2 H2 119(2) . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 Zr 73.56(14) . . ?
C2 C3 Zr 76.96(14) . . ?
C4 C3 H3 129(2) . . ?
C2 C3 H3 123(2) . . ?
Zr C3 H3 113(2) . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 Zr 76.32(15) . . ?
C3 C4 Zr 73.72(14) . . ?
C5 C4 H4 126(3) . . ?
C3 C4 H4 126(3) . . ?
Zr C4 H4 118(3) . . ?
C4 C5 C1 108.3(2) . . ?
C4 C5 Zr 71.55(14) . . ?
C1 C5 Zr 75.81(14) . . ?
C4 C5 H5 126(2) . . ?
C1 C5 H5 126(2) . . ?
Zr C5 H5 119(2) . . ?
C7 C6 C10 107.8(2) . . ?
C7 C6 Zr 74.89(15) . . ?
C10 C6 Zr 72.53(15) . . ?
C7 C6 H6 125(2) . . ?
C10 C6 H6 127(2) . . ?
Zr C6 H6 117(2) . . ?
C6 C7 C8 108.1(2) . . ?
C6 C7 Zr 73.30(14) . . ?
C8 C7 Zr 72.49(15) . . ?
C6 C7 H7 126(2) . . ?
C8 C7 H7 126(2) . . ?
Zr C7 H7 123(2) . . ?
C9 C8 C7 107.8(2) . . ?
C9 C8 Zr 73.66(15) . . ?
C7 C8 Zr 75.40(15) . . ?
C9 C8 H8 122(2) . . ?
C7 C8 H8 129(2) . . ?
Zr C8 H8 122(2) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 Zr 73.42(15) . . ?
C8 C9 Zr 74.08(15) . . ?
C10 C9 H9 127(2) . . ?
C8 C9 H9 125(2) . . ?
Zr C9 H9 117(2) . . ?
C9 C10 C6 108.3(3) . . ?
C9 C10 Zr 74.30(16) . . ?
C6 C10 Zr 75.17(15) . . ?
C9 C10 H10 123(3) . . ?
C6 C10 H10 129(3) . . ?
Zr C10 H10 118(3) . . ?
C15 C11 C12 107.9(3) . . ?
C15 C11 W 73.38(17) . . ?
C12 C11 W 72.3(2) . . ?
C15 C11 H11 125(2) . . ?
C12 C11 H11 127(2) . . ?
W C11 H11 125(2) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 W 72.42(17) . . ?
C11 C12 W 71.12(19) . . ?
C13 C12 H12 128(3) . . ?
C11 C12 H12 124(3) . . ?
W C12 H12 124(3) . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 W 71.92(17) . . ?
C14 C13 W 72.62(16) . . ?
C12 C13 H13 127(2) . . ?
C14 C13 H13 125(2) . . ?
W C13 H13 119(2) . . ?
C15 C14 C13 108.4(3) . . ?
C15 C14 W 72.35(16) . . ?
C13 C14 W 71.51(16) . . ?
C15 C14 H14 126(2) . . ?
C13 C14 H14 126(2) . . ?
W C14 H14 118(2) . . ?
C14 C15 C11 108.0(3) . . ?
C14 C15 W 72.39(17) . . ?
C11 C15 W 70.60(16) . . ?
C14 C15 H15 126(2) . . ?
C11 C15 H15 126(2) . . ?
W C15 H15 124(2) . . ?
C20 C16 C17 106.3(2) . . ?
C20 C16 C26 125.3(2) . . ?
C17 C16 C26 125.1(2) . . ?
C20 C16 W 73.25(13) . . ?
C17 C16 W 71.34(13) . . ?
C26 C16 W 136.52(16) . . ?
C18 C17 C16 108.2(2) . . ?
C18 C17 W 72.77(14) . . ?
C16 C17 W 71.69(13) . . ?
C18 C17 H17 126(2) . . ?
C16 C17 H17 126(2) . . ?
W C17 H17 121(2) . . ?
C17 C18 C19 108.4(2) . . ?
C17 C18 W 71.21(13) . . ?
C19 C18 W 72.86(14) . . ?
C17 C18 H18 128(2) . . ?
C19 C18 H18 123(2) . . ?
W C18 H18 122(2) . . ?
C20 C19 C18 108.3(2) . . ?
C20 C19 W 72.45(14) . . ?
C18 C19 W 71.28(14) . . ?
C20 C19 H19 127(2) . . ?
C18 C19 H19 125(2) . . ?
W C19 H19 120(2) . . ?
C19 C20 C16 108.8(2) . . ?
C19 C20 W 72.24(14) . . ?
C16 C20 W 70.31(13) . . ?
C19 C20 H20 127(2) . . ?
C16 C20 H20 124(2) . . ?
W C20 H20 124(2) . . ?
C27 C21 H21A 110(2) . . ?
C27 C21 H21B 112.1(19) . . ?
H21A C21 H21B 109(3) . . ?
C27 C21 H21C 108(2) . . ?
H21A C21 H21C 107(3) . . ?
H21B C21 H21C 110(3) . . ?
C25 C22 H22A 107(3) . . ?
C25 C22 H22B 110(2) . . ?
H22A C22 H22B 108(4) . . ?
C25 C22 H22C 111(2) . . ?
H22A C22 H22C 112(4) . . ?
H22B C22 H22C 109(3) . . ?
C25 C23 H23A 113(3) . . ?
C25 C23 H23B 109(3) . . ?
H23A C23 H23B 106(3) . . ?
C25 C23 H23C 116(2) . . ?
H23A C23 H23C 105(3) . . ?
H23B C23 H23C 109(3) . . ?
C25 C24 H24A 111(2) . . ?
C25 C24 H24B 107(2) . . ?
H24A C24 H24B 113(3) . . ?
C25 C24 H24C 112(2) . . ?
H24A C24 H24C 107(3) . . ?
H24B C24 H24C 106(3) . . ?
C22 C25 C23 111.8(2) . . ?
C22 C25 C24 107.0(2) . . ?
C23 C25 C24 105.3(2) . . ?
C22 C25 C26 107.9(2) . . ?
C23 C25 C26 111.4(2) . . ?
C24 C25 C26 113.3(2) . . ?
C27 C26 C16 121.4(2) . . ?
C27 C26 C25 127.1(2) . . ?
C16 C26 C25 111.45(19) . . ?
C26 C27 C21 124.1(2) . . ?
C26 C27 Zr 117.17(17) . . ?
C21 C27 Zr 118.56(17) . . ?
C46 B C28 114.0(2) . . ?
C46 B C34 103.98(19) . . ?
C28 B C34 111.32(19) . . ?
C46 B C40 111.0(2) . . ?
C28 B C40 104.72(18) . . ?
C34 B C40 111.97(19) . . ?
C29 C28 C33 113.0(2) . . ?
C29 C28 B 121.0(2) . . ?
C33 C28 B 125.9(2) . . ?
F29 C29 C30 115.6(2) . . ?
F29 C29 C28 119.4(2) . . ?
C30 C29 C28 124.9(2) . . ?
F30 C30 C31 119.6(2) . . ?
F30 C30 C29 121.3(2) . . ?
C31 C30 C29 119.1(2) . . ?
F31 C31 C32 120.8(3) . . ?
F31 C31 C30 120.2(3) . . ?
C32 C31 C30 119.1(2) . . ?
F32 C32 C31 120.0(3) . . ?
F32 C32 C33 120.3(3) . . ?
C31 C32 C33 119.8(3) . . ?
F33 C33 C32 114.7(2) . . ?
F33 C33 C28 121.2(2) . . ?
C32 C33 C28 124.1(3) . . ?
C39 C34 C35 112.3(2) . . ?
C39 C34 B 125.8(2) . . ?
C35 C34 B 121.5(2) . . ?
F35 C35 C36 115.1(2) . . ?
F35 C35 C34 119.5(2) . . ?
C36 C35 C34 125.4(2) . . ?
F36 C36 C37 119.8(2) . . ?
F36 C36 C35 120.8(2) . . ?
C37 C36 C35 119.4(2) . . ?
F37 C37 C38 120.7(3) . . ?
F37 C37 C36 120.9(3) . . ?
C38 C37 C36 118.4(2) . . ?
F38 C38 C37 119.9(2) . . ?
F38 C38 C39 120.1(2) . . ?
C37 C38 C39 120.0(2) . . ?
F39 C39 C34 120.9(2) . . ?
F39 C39 C38 114.7(2) . . ?
C34 C39 C38 124.5(2) . . ?
C45 C40 C41 112.9(2) . . ?
C45 C40 B 126.3(2) . . ?
C41 C40 B 120.8(2) . . ?
F41 C41 C42 115.2(2) . . ?
F41 C41 C40 120.4(2) . . ?
C42 C41 C40 124.4(3) . . ?
F42 C42 C43 120.1(3) . . ?
F42 C42 C41 120.4(3) . . ?
C43 C42 C41 119.5(3) . . ?
F43 C43 C44 120.1(3) . . ?
F43 C43 C42 121.2(3) . . ?
C44 C43 C42 118.7(2) . . ?
F44 C44 C43 120.3(2) . . ?
F44 C44 C45 119.5(3) . . ?
C43 C44 C45 120.2(3) . . ?
F45 C45 C40 121.5(2) . . ?
F45 C45 C44 114.3(2) . . ?
C40 C45 C44 124.2(3) . . ?
B C46 H46A 108(2) . . ?
B C46 H46B 112(2) . . ?
H46A C46 H46B 109(3) . . ?
B C46 H46C 116(2) . . ?
H46A C46 H46C 106(3) . . ?
H46B C46 H46C 106(3) . . ?

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 1.2(3) . . . . ?
Zr C1 C2 C3 -63.71(17) . . . . ?
C5 C1 C2 Zr 64.95(17) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
Zr C2 C3 C4 -67.74(17) . . . . ?
C1 C2 C3 Zr 66.47(17) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
Zr C3 C4 C5 -69.25(18) . . . . ?
C2 C3 C4 Zr 70.06(17) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
Zr C4 C5 C1 -67.54(18) . . . . ?
C3 C4 C5 Zr 67.49(18) . . . . ?
C2 C1 C5 C4 -0.7(3) . . . . ?
Zr C1 C5 C4 64.71(17) . . . . ?
C2 C1 C5 Zr -65.45(17) . . . . ?
C10 C6 C7 C8 -1.0(3) . . . . ?
Zr C6 C7 C8 64.64(18) . . . . ?
C10 C6 C7 Zr -65.60(18) . . . . ?
C6 C7 C8 C9 1.9(3) . . . . ?
Zr C7 C8 C9 67.09(18) . . . . ?
C6 C7 C8 Zr -65.18(18) . . . . ?
C7 C8 C9 C10 -2.1(3) . . . . ?
Zr C8 C9 C10 66.13(19) . . . . ?
C7 C8 C9 Zr -68.26(18) . . . . ?
C8 C9 C10 C6 1.5(3) . . . . ?
Zr C9 C10 C6 68.12(19) . . . . ?
C8 C9 C10 Zr -66.57(19) . . . . ?
C7 C6 C10 C9 -0.4(3) . . . . ?
Zr C6 C10 C9 -67.53(19) . . . . ?
C7 C6 C10 Zr 67.17(18) . . . . ?
C15 C11 C12 C13 1.5(4) . . . . ?
W C11 C12 C13 -63.8(2) . . . . ?
C15 C11 C12 W 65.3(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
W C12 C13 C14 -63.9(2) . . . . ?
C11 C12 C13 W 62.9(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
W C13 C14 C15 -63.4(2) . . . . ?
C12 C13 C14 W 63.5(2) . . . . ?
C13 C14 C15 C11 0.8(3) . . . . ?
W C14 C15 C11 -62.0(2) . . . . ?
C13 C14 C15 W 62.8(2) . . . . ?
C12 C11 C15 C14 -1.4(3) . . . . ?
W C11 C15 C14 63.2(2) . . . . ?
C12 C11 C15 W -64.6(2) . . . . ?
C20 C16 C17 C18 1.4(3) . . . . ?
C26 C16 C17 C18 161.6(2) . . . . ?
W C16 C17 C18 -64.08(17) . . . . ?
C20 C16 C17 W 65.44(16) . . . . ?
C26 C16 C17 W -134.3(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
W C17 C18 C19 -63.82(18) . . . . ?
C16 C17 C18 W 63.38(16) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
W C18 C19 C20 -63.44(18) . . . . ?
C17 C18 C19 W 62.76(17) . . . . ?
C18 C19 C20 C16 1.6(3) . . . . ?
W C19 C20 C16 -61.13(17) . . . . ?
C18 C19 C20 W 62.68(18) . . . . ?
C17 C16 C20 C19 -1.8(3) . . . . ?
C26 C16 C20 C19 -162.0(2) . . . . ?
W C16 C20 C19 62.35(18) . . . . ?
C17 C16 C20 W -64.15(15) . . . . ?
C26 C16 C20 W 135.7(2) . . . . ?
C20 C16 C26 C27 -101.4(3) . . . . ?
C17 C16 C26 C27 102.1(3) . . . . ?
W C16 C26 C27 2.2(4) . . . . ?
C20 C16 C26 C25 75.4(3) . . . . ?
C17 C16 C26 C25 -81.2(3) . . . . ?
W C16 C26 C25 178.92(18) . . . . ?
C22 C25 C26 C27 72.2(3) . . . . ?
C23 C25 C26 C27 -51.0(3) . . . . ?
C24 C25 C26 C27 -169.5(3) . . . . ?
C22 C25 C26 C16 -104.4(2) . . . . ?
C23 C25 C26 C16 132.5(2) . . . . ?
C24 C25 C26 C16 13.9(3) . . . . ?
C16 C26 C27 C21 -178.9(2) . . . . ?
C25 C26 C27 C21 4.9(4) . . . . ?
C16 C26 C27 Zr 5.6(3) . . . . ?
C25 C26 C27 Zr -170.65(18) . . . . ?
C46 B C28 C29 -176.4(2) . . . . ?
C34 B C28 C29 -59.2(3) . . . . ?
C40 B C28 C29 62.0(3) . . . . ?
C46 B C28 C33 4.8(3) . . . . ?
C34 B C28 C33 122.0(3) . . . . ?
C40 B C28 C33 -116.8(3) . . . . ?
C33 C28 C29 F29 -179.3(2) . . . . ?
B C28 C29 F29 1.7(4) . . . . ?
C33 C28 C29 C30 -1.8(4) . . . . ?
B C28 C29 C30 179.3(2) . . . . ?
F29 C29 C30 F30 -1.3(4) . . . . ?
C28 C29 C30 F30 -178.9(2) . . . . ?
F29 C29 C30 C31 178.3(2) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
F30 C30 C31 F31 0.5(4) . . . . ?
C29 C30 C31 F31 -179.2(2) . . . . ?
F30 C30 C31 C32 -179.9(2) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
F31 C31 C32 F32 -1.5(4) . . . . ?
C30 C31 C32 F32 178.8(3) . . . . ?
F31 C31 C32 C33 179.3(2) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
F32 C32 C33 F33 1.1(4) . . . . ?
C31 C32 C33 F33 -179.7(2) . . . . ?
F32 C32 C33 C28 179.9(3) . . . . ?
C31 C32 C33 C28 -0.9(4) . . . . ?
C29 C28 C33 F33 -179.4(2) . . . . ?
B C28 C33 F33 -0.5(4) . . . . ?
C29 C28 C33 C32 1.9(4) . . . . ?
B C28 C33 C32 -179.2(2) . . . . ?
C46 B C34 C39 101.4(3) . . . . ?
C28 B C34 C39 -21.8(3) . . . . ?
C40 B C34 C39 -138.7(2) . . . . ?
C46 B C34 C35 -70.7(3) . . . . ?
C28 B C34 C35 166.1(2) . . . . ?
C40 B C34 C35 49.3(3) . . . . ?
C39 C34 C35 F35 -177.0(2) . . . . ?
B C34 C35 F35 -3.9(3) . . . . ?
C39 C34 C35 C36 2.0(4) . . . . ?
B C34 C35 C36 175.0(2) . . . . ?
F35 C35 C36 F36 -0.3(3) . . . . ?
C34 C35 C36 F36 -179.2(2) . . . . ?
F35 C35 C36 C37 179.0(2) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
F36 C36 C37 F37 -0.9(4) . . . . ?
C35 C36 C37 F37 179.8(2) . . . . ?
F36 C36 C37 C38 178.3(2) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
F37 C37 C38 F38 -1.5(4) . . . . ?
C36 C37 C38 F38 179.4(2) . . . . ?
F37 C37 C38 C39 179.0(2) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C35 C34 C39 F39 175.8(2) . . . . ?
B C34 C39 F39 3.1(4) . . . . ?
C35 C34 C39 C38 -3.2(4) . . . . ?
B C34 C39 C38 -175.9(2) . . . . ?
F38 C38 C39 F39 3.9(3) . . . . ?
C37 C38 C39 F39 -176.6(2) . . . . ?
F38 C38 C39 C34 -177.0(2) . . . . ?
C37 C38 C39 C34 2.5(4) . . . . ?
C46 B C40 C45 133.1(3) . . . . ?
C28 B C40 C45 -103.3(3) . . . . ?
C34 B C40 C45 17.4(3) . . . . ?
C46 B C40 C41 -48.1(3) . . . . ?
C28 B C40 C41 75.4(3) . . . . ?
C34 B C40 C41 -163.8(2) . . . . ?
C45 C40 C41 F41 175.0(2) . . . . ?
B C40 C41 F41 -3.9(4) . . . . ?
C45 C40 C41 C42 -3.7(4) . . . . ?
B C40 C41 C42 177.4(2) . . . . ?
F41 C41 C42 F42 2.1(4) . . . . ?
C40 C41 C42 F42 -179.2(2) . . . . ?
F41 C41 C42 C43 -176.6(2) . . . . ?
C40 C41 C42 C43 2.1(4) . . . . ?
F42 C42 C43 F43 1.1(4) . . . . ?
C41 C42 C43 F43 179.8(2) . . . . ?
F42 C42 C43 C44 -178.1(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
F43 C43 C44 F44 -0.8(4) . . . . ?
C42 C43 C44 F44 178.4(2) . . . . ?
F43 C43 C44 C45 179.5(2) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C41 C40 C45 F45 -176.6(2) . . . . ?
B C40 C45 F45 2.2(4) . . . . ?
C41 C40 C45 C44 2.9(4) . . . . ?
B C40 C45 C44 -178.3(2) . . . . ?
F44 C44 C45 F45 -0.8(4) . . . . ?
C43 C44 C45 F45 178.9(2) . . . . ?
F44 C44 C45 C40 179.8(2) . . . . ?
C43 C44 C45 C40 -0.5(4) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.043



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2212596'
loop_
_audit_author_name
_audit_author_address
'David L Hughes'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     'W-Zr complex III'
_chemical_formula_moiety         'C32 H20 B F15 W Zr, 2(C6 H6)'
_chemical_formula_sum            'C50 H32 B F15 W Zr'
_chemical_formula_weight         1203.63

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'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   9.47550(10)
_cell_length_b                   17.8277(2)
_cell_length_c                   24.9530(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.2340(10)
_cell_angle_gamma                90
_cell_volume                     4208.51(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    82327
_cell_measurement_theta_min      1.9750
_cell_measurement_theta_max      31.0560

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79441
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            138055
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9663
_reflns_number_gt                9133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+4.7706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9663
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0365
_refine_ls_wR_factor_gt          0.0361
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
W W 0.54968(2) 0.64361(2) 0.56343(2) 0.01108(2) Uani 1 1 d . . . . .
Zr Zr 0.65437(2) 0.74744(2) 0.65732(2) 0.01441(4) Uani 1 1 d . . . . .
C1 C 0.35872(17) 0.58823(10) 0.60420(7) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.36371(18) 0.55858(10) 0.55085(7) 0.0146(3) Uani 1 1 d . . . . .
H2 H 0.377526 0.508296 0.542734 0.018 Uiso 1 1 calc R U . . .
C3 C 0.34479(19) 0.61620(11) 0.51252(7) 0.0171(4) Uani 1 1 d . . . . .
H3 H 0.344233 0.610631 0.475454 0.020 Uiso 1 1 calc R U . . .
C4 C 0.32670(19) 0.68440(11) 0.54079(7) 0.0168(4) Uani 1 1 d . . . . .
H4 H 0.312544 0.731555 0.525487 0.020 Uiso 1 1 calc R U . . .
C5 C 0.33411(18) 0.66773(10) 0.59688(7) 0.0141(3) Uani 1 1 d . . . . .
H5 H 0.324630 0.702420 0.624273 0.017 Uiso 1 1 calc R U . . .
C6 C 0.78468(19) 0.65941(10) 0.55990(7) 0.0158(3) Uani 1 1 d . . . . .
H6 H 0.847761 0.633028 0.582737 0.019 Uiso 1 1 calc R U . . .
C7 C 0.73910(19) 0.63601(10) 0.50722(7) 0.0172(4) Uani 1 1 d . . . . .
H7 H 0.765456 0.592106 0.490305 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6473(2) 0.69112(11) 0.48543(7) 0.0182(4) Uani 1 1 d . . . . .
H8 H 0.602219 0.690393 0.451347 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6351(2) 0.74843(10) 0.52466(7) 0.0174(4) Uani 1 1 d . . . . .
H9 H 0.580738 0.791576 0.519783 0.021 Uiso 1 1 calc R U . . .
C10 C 0.71905(19) 0.73027(10) 0.57311(7) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.7650(2) 0.67492(12) 0.73655(8) 0.0228(4) Uani 1 1 d . . . . .
H11 H 0.705878 0.647245 0.757555 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8314(2) 0.64856(11) 0.69098(7) 0.0203(4) Uani 1 1 d . . . . .
H12 H 0.823771 0.600456 0.676684 0.024 Uiso 1 1 calc R U . . .
C13 C 0.9111(2) 0.70783(12) 0.67099(8) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.965921 0.705739 0.641269 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8931(2) 0.77103(12) 0.70397(8) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.933260 0.818098 0.699635 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8037(2) 0.75013(12) 0.74463(8) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.775186 0.780923 0.772094 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4434(2) 0.83400(11) 0.66799(8) 0.0210(4) Uani 1 1 d . . . . .
H16 H 0.358397 0.814623 0.678804 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4814(2) 0.84237(10) 0.61464(8) 0.0208(4) Uani 1 1 d . . . . .
H17 H 0.426503 0.828820 0.584096 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6178(2) 0.87500(11) 0.61548(9) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.668441 0.886687 0.585741 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6627(2) 0.88653(11) 0.66974(9) 0.0284(5) Uani 1 1 d . . . . .
H19 H 0.747972 0.907947 0.682026 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5561(2) 0.86001(11) 0.70217(8) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.559683 0.859763 0.739490 0.031 Uiso 1 1 calc R U . . .
B B 0.3408(2) 0.53627(11) 0.65871(7) 0.0131(4) Uani 1 1 d . . . . .
C31 C 0.27300(18) 0.58761(10) 0.70639(7) 0.0147(3) Uani 1 1 d . . . . .
C32 C 0.33406(18) 0.65469(10) 0.72374(7) 0.0153(3) Uani 1 1 d . . . . .
C33 C 0.2865(2) 0.70037(10) 0.76356(7) 0.0179(4) Uani 1 1 d . . . . .
C34 C 0.1690(2) 0.67886(11) 0.78981(7) 0.0196(4) Uani 1 1 d . . . . .
C35 C 0.10641(19) 0.61154(12) 0.77645(7) 0.0197(4) Uani 1 1 d . . . . .
C36 C 0.15759(19) 0.56817(11) 0.73555(7) 0.0177(4) Uani 1 1 d . . . . .
F32 F 0.46227(11) 0.67542(6) 0.70415(4) 0.0167(2) Uani 1 1 d . . . . .
F33 F 0.35591(12) 0.76394(6) 0.77787(4) 0.0237(2) Uani 1 1 d . . . . .
F34 F 0.11891(13) 0.72211(7) 0.82831(4) 0.0274(3) Uani 1 1 d . . . . .
F35 F -0.00376(12) 0.58749(7) 0.80328(4) 0.0268(3) Uani 1 1 d . . . . .
F36 F 0.08838(12) 0.50277(7) 0.72656(5) 0.0260(3) Uani 1 1 d . . . . .
C41 C 0.49214(18) 0.49817(10) 0.68176(7) 0.0141(3) Uani 1 1 d . . . . .
C42 C 0.56703(19) 0.45018(10) 0.64969(7) 0.0154(3) Uani 1 1 d . . . . .
C43 C 0.69206(19) 0.41490(10) 0.66514(8) 0.0185(4) Uani 1 1 d . . . . .
C44 C 0.75319(19) 0.42700(11) 0.71575(8) 0.0213(4) Uani 1 1 d . . . . .
C45 C 0.6857(2) 0.47421(11) 0.74939(7) 0.0200(4) Uani 1 1 d . . . . .
C46 C 0.55851(19) 0.50739(10) 0.73255(7) 0.0168(4) Uani 1 1 d . . . . .
F42 F 0.51248(11) 0.43133(6) 0.60017(4) 0.0175(2) Uani 1 1 d . . . . .
F43 F 0.75125(12) 0.36650(6) 0.63163(5) 0.0249(2) Uani 1 1 d . . . . .
F44 F 0.87270(12) 0.39143(7) 0.73220(5) 0.0311(3) Uani 1 1 d . . . . .
F45 F 0.74058(13) 0.48606(7) 0.79969(5) 0.0288(3) Uani 1 1 d . . . . .
F46 F 0.50043(12) 0.54905(6) 0.77086(4) 0.0223(2) Uani 1 1 d . . . . .
C51 C 0.22407(18) 0.47161(10) 0.63675(7) 0.0141(3) Uani 1 1 d . . . . .
C52 C 0.10127(19) 0.49460(10) 0.60806(7) 0.0169(4) Uani 1 1 d . . . . .
C53 C 0.00353(19) 0.44750(11) 0.58249(7) 0.0190(4) Uani 1 1 d . . . . .
C54 C 0.02369(19) 0.37091(11) 0.58543(7) 0.0184(4) Uani 1 1 d . . . . .
C55 C 0.1392(2) 0.34405(10) 0.61514(7) 0.0169(4) Uani 1 1 d . . . . .
C56 C 0.23476(18) 0.39407(10) 0.63979(7) 0.0148(3) Uani 1 1 d . . . . .
F52 F 0.07092(11) 0.56882(6) 0.60446(5) 0.0221(2) Uani 1 1 d . . . . .
F53 F -0.11022(12) 0.47557(7) 0.55456(5) 0.0276(3) Uani 1 1 d . . . . .
F54 F -0.06586(12) 0.32352(7) 0.55907(5) 0.0245(2) Uani 1 1 d . . . . .
F55 F 0.16147(12) 0.26973(6) 0.61868(4) 0.0225(2) Uani 1 1 d . . . . .
F56 F 0.34455(11) 0.36059(6) 0.66793(4) 0.0196(2) Uani 1 1 d . . . . .
C61 C 0.9643(3) 0.41559(19) 0.89901(11) 0.0525(8) Uani 1 1 d . . . . .
H61 H 0.928019 0.434686 0.866390 0.063 Uiso 1 1 calc R U . . .
C62 C 0.9256(3) 0.34470(18) 0.91551(13) 0.0507(7) Uani 1 1 d . . . . .
H62 H 0.862988 0.316113 0.893974 0.061 Uiso 1 1 calc R U . . .
C63 C 0.9796(3) 0.31654(18) 0.96359(13) 0.0516(7) Uani 1 1 d . . . . .
H63 H 0.954268 0.268783 0.974554 0.062 Uiso 1 1 calc R U . . .
C64 C 1.0704(3) 0.3588(2) 0.99516(12) 0.0543(8) Uani 1 1 d . . . . .
H64 H 1.106400 0.339765 1.027829 0.065 Uiso 1 1 calc R U . . .
C65 C 1.1090(3) 0.4284(2) 0.97958(12) 0.0584(9) Uani 1 1 d . . . . .
H65 H 1.171070 0.456589 1.001636 0.070 Uiso 1 1 calc R U . . .
C66 C 1.0569(3) 0.45766(17) 0.93126(13) 0.0553(8) Uani 1 1 d . . . . .
H66 H 1.083943 0.505261 0.920553 0.066 Uiso 1 1 calc R U . . .
C71 C 0.5042(6) 0.6852(2) 0.88650(14) 0.0840(15) Uani 1 1 d . . . . .
H71 H 0.533240 0.726127 0.866768 0.101 Uiso 1 1 calc R U . . .
C72 C 0.3806(5) 0.69016(17) 0.91254(17) 0.0801(15) Uani 1 1 d . . . . .
H72 H 0.325482 0.733266 0.909556 0.096 Uiso 1 1 calc R U . . .
C73 C 0.3377(4) 0.6283(2) 0.94427(15) 0.0679(10) Uani 1 1 d . . . . .
H73 H 0.255764 0.630228 0.963039 0.081 Uiso 1 1 calc R U . . .
C74 C 0.4245(3) 0.56506(17) 0.94581(14) 0.0568(8) Uani 1 1 d . . . . .
H74 H 0.401176 0.523383 0.965921 0.068 Uiso 1 1 calc R U . . .
C75 C 0.5444(4) 0.56476(19) 0.91743(14) 0.0603(8) Uani 1 1 d . . . . .
H75 H 0.600906 0.522092 0.918082 0.072 Uiso 1 1 calc R U . . .
C76 C 0.5823(5) 0.6247(2) 0.88864(13) 0.0769(12) Uani 1 1 d . . . . .
H76 H 0.664734 0.622953 0.870130 0.092 Uiso 1 1 calc R U . . .
H1A H 0.608(3) 0.5597(14) 0.5626(10) 0.035(7) Uiso 1 1 d . . . . .
H1B H 0.609(3) 0.6242(15) 0.6243(10) 0.040(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W C10 2.2308(17) . ?
W C6 2.2512(18) . ?
W C9 2.2742(18) . ?
W C4 2.2753(18) . ?
W C5 2.2904(17) . ?
W C3 2.3116(17) . ?
W C2 2.3322(17) . ?
W C1 2.3434(17) . ?
W C7 2.3435(18) . ?
W C8 2.3588(17) . ?
W Zr 3.10433(18) . ?
W H1A 1.60(3) . ?
W H1B 1.63(3) . ?
Zr C10 2.2428(18) . ?
Zr C19 2.500(2) . ?
Zr C20 2.5029(19) . ?
Zr C18 2.518(2) . ?
Zr C14 2.5207(19) . ?
Zr C15 2.5302(19) . ?
Zr C13 2.5373(19) . ?
Zr C11 2.5386(19) . ?
Zr C12 2.5431(18) . ?
Zr C17 2.5471(19) . ?
Zr C16 2.5514(19) . ?
Zr F32 2.5626(10) . ?
Zr H1B 2.38(3) . ?
C1 C2 1.436(2) . ?
C1 C5 1.446(2) . ?
C1 B 1.662(3) . ?
C2 C3 1.408(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.429(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.423(2) . ?
C6 C10 1.454(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.446(2) . ?
C9 H9 0.9300 . ?
C11 C15 1.402(3) . ?
C11 C12 1.411(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.408(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.407(3) . ?
C16 C20 1.407(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.411(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
B C31 1.659(3) . ?
B C41 1.660(3) . ?
B C51 1.668(3) . ?
C31 C32 1.387(3) . ?
C31 C36 1.391(2) . ?
C32 C33 1.380(2) . ?
C32 F32 1.385(2) . ?
C33 F33 1.348(2) . ?
C33 C34 1.378(3) . ?
C34 F34 1.340(2) . ?
C34 C35 1.371(3) . ?
C35 F35 1.342(2) . ?
C35 C36 1.389(3) . ?
C36 F36 1.350(2) . ?
C41 C46 1.392(2) . ?
C41 C42 1.393(2) . ?
C42 F42 1.355(2) . ?
C42 C43 1.377(3) . ?
C43 F43 1.346(2) . ?
C43 C44 1.376(3) . ?
C44 F44 1.342(2) . ?
C44 C45 1.372(3) . ?
C45 F45 1.348(2) . ?
C45 C46 1.386(3) . ?
C46 F46 1.352(2) . ?
C51 C56 1.388(3) . ?
C51 C52 1.393(2) . ?
C52 F52 1.356(2) . ?
C52 C53 1.380(3) . ?
C53 F53 1.347(2) . ?
C53 C54 1.380(3) . ?
C54 F54 1.343(2) . ?
C54 C55 1.373(3) . ?
C55 F55 1.344(2) . ?
C55 C56 1.389(3) . ?
C56 F56 1.360(2) . ?
C61 C66 1.379(4) . ?
C61 C62 1.385(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.373(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.361(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.356(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.379(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.308(6) . ?
C71 C72 1.374(6) . ?
C71 H71 0.9300 . ?
C72 C73 1.429(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.395(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.372(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.347(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?

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
C10 W C6 37.85(6) . . ?
C10 W C9 37.42(6) . . ?
C6 W C9 60.25(7) . . ?
C10 W C4 117.25(7) . . ?
C6 W C4 148.98(7) . . ?
C9 W C4 88.84(7) . . ?
C10 W C5 118.78(6) . . ?
C6 W C5 153.54(6) . . ?
C9 W C5 110.31(7) . . ?
C4 W C5 36.46(6) . . ?
C10 W C3 141.51(7) . . ?
C6 W C3 143.79(6) . . ?
C9 W C3 104.36(7) . . ?
C4 W C3 36.08(6) . . ?
C5 W C3 60.09(6) . . ?
C10 W C2 176.52(6) . . ?
C6 W C2 144.85(6) . . ?
C9 W C2 139.58(6) . . ?
C4 W C2 59.36(6) . . ?
C5 W C2 59.23(6) . . ?
C3 W C2 35.30(6) . . ?
C10 W C1 144.40(6) . . ?
C6 W C1 149.25(6) . . ?
C9 W C1 146.41(6) . . ?
C4 W C1 60.89(6) . . ?
C5 W C1 36.35(6) . . ?
C3 W C1 60.29(6) . . ?
C2 W C1 35.76(6) . . ?
C10 W C7 62.24(6) . . ?
C6 W C7 36.01(6) . . ?
C9 W C7 59.32(7) . . ?
C4 W C7 126.99(6) . . ?
C5 W C7 163.31(6) . . ?
C3 W C7 107.86(6) . . ?
C2 W C7 118.70(6) . . ?
C1 W C7 150.66(6) . . ?
C10 W C8 61.81(6) . . ?
C6 W C8 59.20(6) . . ?
C9 W C8 35.74(6) . . ?
C4 W C8 94.72(7) . . ?
C5 W C8 129.24(6) . . ?
C3 W C8 88.78(6) . . ?
C2 W C8 116.80(6) . . ?
C1 W C8 149.07(6) . . ?
C7 W C8 34.68(6) . . ?
C10 W Zr 46.22(5) . . ?
C6 W Zr 71.35(4) . . ?
C9 W Zr 74.03(5) . . ?
C4 W Zr 104.45(5) . . ?
C5 W Zr 82.34(4) . . ?
C3 W Zr 139.78(5) . . ?
C2 W Zr 134.10(4) . . ?
C1 W Zr 98.35(4) . . ?
C7 W Zr 105.27(4) . . ?
C8 W Zr 106.57(5) . . ?
C10 W H1A 113.6(9) . . ?
C6 W H1A 76.7(9) . . ?
C9 W H1A 129.1(9) . . ?
C4 W H1A 128.0(9) . . ?
C5 W H1A 120.0(9) . . ?
C3 W H1A 94.4(9) . . ?
C2 W H1A 69.6(9) . . ?
C1 W H1A 83.7(9) . . ?
C7 W H1A 70.0(9) . . ?
C8 W H1A 99.9(9) . . ?
Zr W H1A 118.1(9) . . ?
C10 W H1B 80.7(9) . . ?
C6 W H1B 76.9(9) . . ?
C9 W H1B 117.4(9) . . ?
C4 W H1B 124.5(9) . . ?
C5 W H1B 88.1(9) . . ?
C3 W H1B 134.6(9) . . ?
C2 W H1B 101.8(9) . . ?
C1 W H1B 74.8(9) . . ?
C7 W H1B 108.1(9) . . ?
C8 W H1B 135.8(9) . . ?
Zr W H1B 49.0(9) . . ?
H1A W H1B 73.2(12) . . ?
C10 Zr C19 104.08(7) . . ?
C10 Zr C20 131.04(7) . . ?
C19 Zr C20 32.76(7) . . ?
C10 Zr C18 76.90(7) . . ?
C19 Zr C18 32.66(7) . . ?
C20 Zr C18 54.21(7) . . ?
C10 Zr C14 99.78(7) . . ?
C19 Zr C14 75.88(7) . . ?
C20 Zr C14 90.38(7) . . ?
C18 Zr C14 98.03(7) . . ?
C10 Zr C15 129.81(7) . . ?
C19 Zr C15 82.08(7) . . ?
C20 Zr C15 78.69(7) . . ?
C18 Zr C15 113.39(7) . . ?
C14 Zr C15 32.38(7) . . ?
C10 Zr C13 77.14(6) . . ?
C19 Zr C13 103.66(7) . . ?
C20 Zr C13 122.76(7) . . ?
C18 Zr C13 114.56(7) . . ?
C14 Zr C13 32.40(6) . . ?
C15 Zr C13 53.44(6) . . ?
C10 Zr C11 122.51(7) . . ?
C19 Zr C11 113.57(7) . . ?
C20 Zr C11 101.99(7) . . ?
C18 Zr C11 145.48(7) . . ?
C14 Zr C11 53.48(7) . . ?
C15 Zr C11 32.10(7) . . ?
C13 Zr C11 53.35(6) . . ?
C10 Zr C12 90.28(6) . . ?
C19 Zr C12 129.13(7) . . ?
C20 Zr C12 131.55(6) . . ?
C18 Zr C12 146.70(7) . . ?
C14 Zr C12 53.49(7) . . ?
C15 Zr C12 53.31(6) . . ?
C13 Zr C12 32.15(6) . . ?
C11 Zr C12 32.24(6) . . ?
C10 Zr C17 84.39(6) . . ?
C19 Zr C17 53.69(7) . . ?
C20 Zr C17 53.66(6) . . ?
C18 Zr C17 32.47(7) . . ?
C14 Zr C17 128.45(7) . . ?
C15 Zr C17 131.51(6) . . ?
C13 Zr C17 146.15(7) . . ?
C11 Zr C17 153.08(6) . . ?
C12 Zr C17 174.57(6) . . ?
C10 Zr C16 115.94(6) . . ?
C19 Zr C16 53.59(7) . . ?
C20 Zr C16 32.32(6) . . ?
C18 Zr C16 53.60(7) . . ?
C14 Zr C16 122.63(7) . . ?
C15 Zr C16 107.58(6) . . ?
C13 Zr C16 154.86(6) . . ?
C11 Zr C16 121.22(6) . . ?
C12 Zr C16 152.99(6) . . ?
C17 Zr C16 32.03(6) . . ?
C10 Zr F32 126.69(5) . . ?
C19 Zr F32 117.30(6) . . ?
C20 Zr F32 84.61(6) . . ?
C18 Zr F32 123.83(6) . . ?
C14 Zr F32 121.01(6) . . ?
C15 Zr F32 89.65(6) . . ?
C13 Zr F32 119.97(5) . . ?
C11 Zr F32 70.27(5) . . ?
C12 Zr F32 88.52(5) . . ?
C17 Zr F32 93.83(5) . . ?
C16 Zr F32 71.01(5) . . ?
C10 Zr H1B 66.6(6) . . ?
C19 Zr H1B 164.5(6) . . ?
C20 Zr H1B 146.2(6) . . ?
C18 Zr H1B 132.3(6) . . ?
C14 Zr H1B 117.1(6) . . ?
C15 Zr H1B 113.5(6) . . ?
C13 Zr H1B 86.8(6) . . ?
C11 Zr H1B 81.9(6) . . ?
C12 Zr H1B 65.0(6) . . ?
C17 Zr H1B 111.6(6) . . ?
C16 Zr H1B 117.8(6) . . ?
F32 Zr H1B 64.9(6) . . ?
C2 C1 C5 104.90(15) . . ?
C2 C1 B 124.32(15) . . ?
C5 C1 B 128.78(15) . . ?
C2 C1 W 71.69(10) . . ?
C5 C1 W 69.83(9) . . ?
B C1 W 135.00(11) . . ?
C3 C2 C1 110.59(16) . . ?
C3 C2 W 71.55(10) . . ?
C1 C2 W 72.55(10) . . ?
C3 C2 H2 124.7 . . ?
C1 C2 H2 124.7 . . ?
W C2 H2 122.8 . . ?
C2 C3 C4 107.53(15) . . ?
C2 C3 W 73.15(10) . . ?
C4 C3 W 70.57(10) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
W C3 H3 121.8 . . ?
C3 C4 C5 107.92(16) . . ?
C3 C4 W 73.35(10) . . ?
C5 C4 W 72.34(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
W C4 H4 120.1 . . ?
C4 C5 C1 109.05(15) . . ?
C4 C5 W 71.19(10) . . ?
C1 C5 W 73.82(10) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
W C5 H5 121.2 . . ?
C7 C6 C10 110.66(16) . . ?
C7 C6 W 75.53(10) . . ?
C10 C6 W 70.31(10) . . ?
C7 C6 H6 124.7 . . ?
C10 C6 H6 124.7 . . ?
W C6 H6 121.0 . . ?
C8 C7 C6 107.59(16) . . ?
C8 C7 W 73.26(10) . . ?
C6 C7 W 68.46(10) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
W C7 H7 123.7 . . ?
C7 C8 C9 107.99(16) . . ?
C7 C8 W 72.06(10) . . ?
C9 C8 W 68.89(10) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
W C8 H8 124.6 . . ?
C8 C9 C10 110.61(16) . . ?
C8 C9 W 75.37(10) . . ?
C10 C9 W 69.66(10) . . ?
C8 C9 H9 124.7 . . ?
C10 C9 H9 124.7 . . ?
W C9 H9 121.8 . . ?
C9 C10 C6 103.13(15) . . ?
C9 C10 W 72.92(10) . . ?
C6 C10 W 71.83(10) . . ?
C9 C10 Zr 125.90(13) . . ?
C6 C10 Zr 118.29(12) . . ?
W C10 Zr 87.88(6) . . ?
C15 C11 C12 108.04(18) . . ?
C15 C11 Zr 73.62(11) . . ?
C12 C11 Zr 74.06(11) . . ?
C15 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Zr C11 H11 118.3 . . ?
C13 C12 C11 107.96(18) . . ?
C13 C12 Zr 73.70(11) . . ?
C11 C12 Zr 73.71(11) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Zr C12 H12 118.5 . . ?
C12 C13 C14 107.95(18) . . ?
C12 C13 Zr 74.15(11) . . ?
C14 C13 Zr 73.15(11) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Zr C13 H13 118.6 . . ?
C15 C14 C13 107.82(19) . . ?
C15 C14 Zr 74.18(11) . . ?
C13 C14 Zr 74.45(11) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Zr C14 H14 117.3 . . ?
C11 C15 C14 108.23(18) . . ?
C11 C15 Zr 74.28(11) . . ?
C14 C15 Zr 73.44(11) . . ?
C11 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Zr C15 H15 118.3 . . ?
C17 C16 C20 108.20(19) . . ?
C17 C16 Zr 73.82(11) . . ?
C20 C16 Zr 71.95(11) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 H16 125.9 . . ?
Zr C16 H16 120.1 . . ?
C16 C17 C18 108.16(18) . . ?
C16 C17 Zr 74.15(11) . . ?
C18 C17 Zr 72.64(11) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Zr C17 H17 119.1 . . ?
C19 C18 C17 107.44(19) . . ?
C19 C18 Zr 72.95(12) . . ?
C17 C18 Zr 74.89(11) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
Zr C18 H18 117.9 . . ?
C20 C19 C18 108.33(19) . . ?
C20 C19 Zr 73.75(11) . . ?
C18 C19 Zr 74.39(11) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Zr C19 H19 118.0 . . ?
C16 C20 C19 107.83(18) . . ?
C16 C20 Zr 75.74(11) . . ?
C19 C20 Zr 73.49(11) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Zr C20 H20 116.8 . . ?
C31 B C41 109.82(13) . . ?
C31 B C1 109.94(14) . . ?
C41 B C1 112.66(14) . . ?
C31 B C51 109.90(14) . . ?
C41 B C51 112.01(14) . . ?
C1 B C51 102.29(13) . . ?
C32 C31 C36 112.21(16) . . ?
C32 C31 B 121.86(15) . . ?
C36 C31 B 125.82(16) . . ?
C33 C32 F32 115.16(16) . . ?
C33 C32 C31 125.88(17) . . ?
F32 C32 C31 118.60(15) . . ?
F33 C33 C34 120.21(16) . . ?
F33 C33 C32 120.83(17) . . ?
C34 C33 C32 118.92(17) . . ?
F34 C34 C35 120.81(17) . . ?
F34 C34 C33 120.63(17) . . ?
C35 C34 C33 118.55(17) . . ?
F35 C35 C34 119.75(16) . . ?
F35 C35 C36 120.15(18) . . ?
C34 C35 C36 120.10(17) . . ?
F36 C36 C35 114.60(16) . . ?
F36 C36 C31 121.13(16) . . ?
C35 C36 C31 124.25(17) . . ?
C32 F32 Zr 162.62(10) . . ?
C46 C41 C42 112.14(16) . . ?
C46 C41 B 127.16(16) . . ?
C42 C41 B 120.70(15) . . ?
F42 C42 C43 114.84(16) . . ?
F42 C42 C41 119.73(15) . . ?
C43 C42 C41 125.30(17) . . ?
F43 C43 C44 120.13(17) . . ?
F43 C43 C42 120.07(17) . . ?
C44 C43 C42 119.75(17) . . ?
F44 C44 C45 121.15(18) . . ?
F44 C44 C43 120.73(18) . . ?
C45 C44 C43 118.09(17) . . ?
F45 C45 C44 119.80(17) . . ?
F45 C45 C46 119.92(18) . . ?
C44 C45 C46 120.24(17) . . ?
F46 C46 C45 113.68(16) . . ?
F46 C46 C41 121.84(16) . . ?
C45 C46 C41 124.46(17) . . ?
C56 C51 C52 112.17(16) . . ?
C56 C51 B 128.71(16) . . ?
C52 C51 B 118.97(16) . . ?
F52 C52 C53 115.40(16) . . ?
F52 C52 C51 119.28(16) . . ?
C53 C52 C51 125.32(17) . . ?
F53 C53 C52 120.67(17) . . ?
F53 C53 C54 119.97(16) . . ?
C52 C53 C54 119.36(17) . . ?
F54 C54 C55 120.50(17) . . ?
F54 C54 C53 120.97(17) . . ?
C55 C54 C53 118.52(17) . . ?
F55 C55 C54 119.78(16) . . ?
F55 C55 C56 120.51(17) . . ?
C54 C55 C56 119.67(17) . . ?
F56 C56 C51 121.12(16) . . ?
F56 C56 C55 114.03(16) . . ?
C51 C56 C55 124.85(17) . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 119.7(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.8(3) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 119.3(3) . . ?
C61 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C76 C71 C72 121.9(4) . . ?
C76 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C71 C72 C73 119.3(3) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 117.0(4) . . ?
C74 C73 H73 121.5 . . ?
C72 C73 H73 121.5 . . ?
C75 C74 C73 119.5(3) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C76 C75 C74 121.7(4) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C71 C76 C75 120.6(4) . . ?
C71 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?

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 0.56(19) . . . . ?
B C1 C2 C3 165.66(15) . . . . ?
W C1 C2 C3 -61.80(13) . . . . ?
C5 C1 C2 W 62.36(11) . . . . ?
B C1 C2 W -132.53(16) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
W C2 C3 C4 -62.60(12) . . . . ?
C1 C2 C3 W 62.41(12) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
W C3 C4 C5 -64.57(12) . . . . ?
C2 C3 C4 W 64.29(12) . . . . ?
C3 C4 C5 C1 0.6(2) . . . . ?
W C4 C5 C1 -64.60(12) . . . . ?
C3 C4 C5 W 65.23(12) . . . . ?
C2 C1 C5 C4 -0.72(19) . . . . ?
B C1 C5 C4 -164.92(16) . . . . ?
W C1 C5 C4 62.92(12) . . . . ?
C2 C1 C5 W -63.64(11) . . . . ?
B C1 C5 W 132.16(17) . . . . ?
C10 C6 C7 C8 1.2(2) . . . . ?
W C6 C7 C8 63.26(13) . . . . ?
C10 C6 C7 W -62.02(12) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
W C7 C8 C9 59.79(12) . . . . ?
C6 C7 C8 W -60.16(12) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
W C8 C9 C10 61.18(12) . . . . ?
C7 C8 C9 W -61.80(13) . . . . ?
C8 C9 C10 C6 1.3(2) . . . . ?
W C9 C10 C6 66.01(11) . . . . ?
C8 C9 C10 W -64.71(13) . . . . ?
C8 C9 C10 Zr -139.03(14) . . . . ?
W C9 C10 Zr -74.32(12) . . . . ?
C7 C6 C10 C9 -1.54(19) . . . . ?
W C6 C10 C9 -66.80(11) . . . . ?
C7 C6 C10 W 65.26(13) . . . . ?
C7 C6 C10 Zr 142.50(13) . . . . ?
W C6 C10 Zr 77.24(10) . . . . ?
C15 C11 C12 C13 0.0(2) . . . . ?
Zr C11 C12 C13 66.29(13) . . . . ?
C15 C11 C12 Zr -66.33(13) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
Zr C12 C13 C14 65.88(13) . . . . ?
C11 C12 C13 Zr -66.30(13) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
Zr C13 C14 C15 67.25(14) . . . . ?
C12 C13 C14 Zr -66.54(13) . . . . ?
C12 C11 C15 C14 0.5(2) . . . . ?
Zr C11 C15 C14 -66.14(14) . . . . ?
C12 C11 C15 Zr 66.62(13) . . . . ?
C13 C14 C15 C11 -0.7(2) . . . . ?
Zr C14 C15 C11 66.70(14) . . . . ?
C13 C14 C15 Zr -67.43(13) . . . . ?
C20 C16 C17 C18 -1.0(2) . . . . ?
Zr C16 C17 C18 -65.19(13) . . . . ?
C20 C16 C17 Zr 64.21(13) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
Zr C17 C18 C19 -66.22(14) . . . . ?
C16 C17 C18 Zr 66.19(13) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
Zr C18 C19 C20 -66.50(14) . . . . ?
C17 C18 C19 Zr 67.54(13) . . . . ?
C17 C16 C20 C19 1.6(2) . . . . ?
Zr C16 C20 C19 67.06(14) . . . . ?
C17 C16 C20 Zr -65.43(13) . . . . ?
C18 C19 C20 C16 -1.6(2) . . . . ?
Zr C19 C20 C16 -68.58(13) . . . . ?
C18 C19 C20 Zr 66.93(14) . . . . ?
C2 C1 B C31 -156.19(15) . . . . ?
C5 C1 B C31 5.2(2) . . . . ?
W C1 B C31 105.48(16) . . . . ?
C2 C1 B C41 81.0(2) . . . . ?
C5 C1 B C41 -117.61(18) . . . . ?
W C1 B C41 -17.4(2) . . . . ?
C2 C1 B C51 -39.5(2) . . . . ?
C5 C1 B C51 121.96(18) . . . . ?
W C1 B C51 -137.79(14) . . . . ?
C41 B C31 C32 70.1(2) . . . . ?
C1 B C31 C32 -54.4(2) . . . . ?
C51 B C31 C32 -166.20(16) . . . . ?
C41 B C31 C36 -105.80(19) . . . . ?
C1 B C31 C36 129.70(18) . . . . ?
C51 B C31 C36 17.9(2) . . . . ?
C36 C31 C32 C33 -2.5(3) . . . . ?
B C31 C32 C33 -178.96(17) . . . . ?
C36 C31 C32 F32 170.27(15) . . . . ?
B C31 C32 F32 -6.2(2) . . . . ?
F32 C32 C33 F33 5.8(2) . . . . ?
C31 C32 C33 F33 178.80(16) . . . . ?
F32 C32 C33 C34 -172.20(16) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
F33 C33 C34 F34 2.7(3) . . . . ?
C32 C33 C34 F34 -179.32(16) . . . . ?
F33 C33 C34 C35 -175.99(16) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
F34 C34 C35 F35 -2.0(3) . . . . ?
C33 C34 C35 F35 176.62(17) . . . . ?
F34 C34 C35 C36 178.47(17) . . . . ?
C33 C34 C35 C36 -2.9(3) . . . . ?
F35 C35 C36 F36 -0.3(3) . . . . ?
C34 C35 C36 F36 179.24(16) . . . . ?
F35 C35 C36 C31 -178.47(17) . . . . ?
C34 C35 C36 C31 1.0(3) . . . . ?
C32 C31 C36 F36 -176.53(16) . . . . ?
B C31 C36 F36 -0.3(3) . . . . ?
C32 C31 C36 C35 1.6(3) . . . . ?
B C31 C36 C35 177.85(17) . . . . ?
C33 C32 F32 Zr -67.4(4) . . . . ?
C31 C32 F32 Zr 119.0(3) . . . . ?
C31 B C41 C46 -1.4(2) . . . . ?
C1 B C41 C46 121.53(18) . . . . ?
C51 B C41 C46 -123.79(18) . . . . ?
C31 B C41 C42 177.64(15) . . . . ?
C1 B C41 C42 -59.4(2) . . . . ?
C51 B C41 C42 55.2(2) . . . . ?
C46 C41 C42 F42 175.79(15) . . . . ?
B C41 C42 F42 -3.4(2) . . . . ?
C46 C41 C42 C43 0.2(3) . . . . ?
B C41 C42 C43 -179.00(17) . . . . ?
F42 C42 C43 F43 0.6(2) . . . . ?
C41 C42 C43 F43 176.47(16) . . . . ?
F42 C42 C43 C44 -176.73(16) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
F43 C43 C44 F44 0.6(3) . . . . ?
C42 C43 C44 F44 177.95(16) . . . . ?
F43 C43 C44 C45 -177.08(16) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
F44 C44 C45 F45 0.8(3) . . . . ?
C43 C44 C45 F45 178.45(16) . . . . ?
F44 C44 C45 C46 -176.66(17) . . . . ?
C43 C44 C45 C46 1.0(3) . . . . ?
F45 C45 C46 F46 -1.0(2) . . . . ?
C44 C45 C46 F46 176.49(16) . . . . ?
F45 C45 C46 C41 -179.31(17) . . . . ?
C44 C45 C46 C41 -1.8(3) . . . . ?
C42 C41 C46 F46 -176.99(15) . . . . ?
B C41 C46 F46 2.1(3) . . . . ?
C42 C41 C46 C45 1.2(3) . . . . ?
B C41 C46 C45 -179.69(17) . . . . ?
C31 B C51 C56 -116.50(19) . . . . ?
C41 B C51 C56 5.9(2) . . . . ?
C1 B C51 C56 126.74(18) . . . . ?
C31 B C51 C52 68.27(19) . . . . ?
C41 B C51 C52 -169.37(15) . . . . ?
C1 B C51 C52 -48.48(19) . . . . ?
C56 C51 C52 F52 175.79(15) . . . . ?
B C51 C52 F52 -8.2(2) . . . . ?
C56 C51 C52 C53 -3.6(3) . . . . ?
B C51 C52 C53 172.42(17) . . . . ?
F52 C52 C53 F53 2.4(3) . . . . ?
C51 C52 C53 F53 -178.25(16) . . . . ?
F52 C52 C53 C54 -178.07(16) . . . . ?
C51 C52 C53 C54 1.3(3) . . . . ?
F53 C53 C54 F54 2.6(3) . . . . ?
C52 C53 C54 F54 -177.00(16) . . . . ?
F53 C53 C54 C55 -178.69(16) . . . . ?
C52 C53 C54 C55 1.8(3) . . . . ?
F54 C54 C55 F55 -1.2(3) . . . . ?
C53 C54 C55 F55 -179.98(16) . . . . ?
F54 C54 C55 C56 176.59(15) . . . . ?
C53 C54 C55 C56 -2.2(3) . . . . ?
C52 C51 C56 F56 -177.42(15) . . . . ?
B C51 C56 F56 7.1(3) . . . . ?
C52 C51 C56 C55 3.1(3) . . . . ?
B C51 C56 C55 -172.41(16) . . . . ?
F55 C55 C56 F56 -2.1(2) . . . . ?
C54 C55 C56 F56 -179.91(15) . . . . ?
F55 C55 C56 C51 177.39(16) . . . . ?
C54 C55 C56 C51 -0.4(3) . . . . ?
C66 C61 C62 C63 -0.2(4) . . . . ?
C61 C62 C63 C64 0.5(4) . . . . ?
C62 C63 C64 C65 -0.4(4) . . . . ?
C63 C64 C65 C66 -0.1(4) . . . . ?
C62 C61 C66 C65 -0.3(4) . . . . ?
C64 C65 C66 C61 0.4(4) . . . . ?
C76 C71 C72 C73 1.9(5) . . . . ?
C71 C72 C73 C74 -1.4(4) . . . . ?
C72 C73 C74 C75 -0.1(5) . . . . ?
C73 C74 C75 C76 1.1(5) . . . . ?
C72 C71 C76 C75 -0.9(5) . . . . ?
C74 C75 C76 C71 -0.7(5) . . . . ?

_refine_diff_density_max         0.889
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.062


