# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ns399ar
_database_code_depnum_ccdc_archive 'CCDC 2104685'
loop_
_audit_author_name
_audit_author_address
'Noriyuki Suzuki'
;Sophia University
Japan
;
_audit_update_record             
;
2021-08-22 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H36 Si2 Zr'
_chemical_formula_moiety         'C23 H36 Si2 Zr'
_chemical_formula_weight         459.93
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.55776(9)
_cell_length_b                   23.9500(6)
_cell_length_c                   13.75372(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.5834(12)
_cell_angle_gamma                90.0000
_cell_volume                     2488.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13675
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      76.04
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.00
_exptl_absorpt_coefficient_mu    4.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_T_max  0.869

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            33855
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_theta_max         68.400
_diffrn_reflns_theta_min         3.691
_diffrn_reflns_theta_full        68.400
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4571
_reflns_number_gt                4135
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2341
_refine_ls_wR_factor_gt          0.2303
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4571
_refine_ls_number_parameters     229
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1251P)²+8.0709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.022
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Si Si 0.2541 0.3302
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zr Zr -0.1862 2.2449
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.60537(7) 0.23619(3) 0.67406(4) 0.0591(3) Uani 1 1 d . . .
Si1 Si 0.3840(5) 0.08263(12) 0.6812(2) 0.1080(10) Uani 1 1 d . . .
Si2 Si 0.3290(4) 0.37460(11) 0.6609(2) 0.0878(7) Uani 1 1 d . . .
C1 C 0.4176(11) 0.1582(4) 0.6930(6) 0.079(2) Uani 1 1 d . . .
C2 C 0.3262(9) 0.2012(4) 0.7042(7) 0.075(2) Uani 1 1 d . . .
C3 C 0.3053(9) 0.2585(3) 0.7165(7) 0.072(2) Uani 1 1 d . . .
H3 H 0.2858 0.2723 0.7832 0.087 Uiso 1 1 calc R . .
C4 C 0.3622(9) 0.2988(3) 0.6448(6) 0.072(2) Uani 1 1 d . . .
H4 H 0.3057 0.2883 0.5816 0.087 Uiso 1 1 calc R . .
C5 C 0.5356 0.0381 0.7434 0.56(4) Uani 1 1 d . . .
H5A H 0.6062 0.0642 0.7832 0.676 Uiso 1 1 calc R . .
H5B H 0.4605 0.0186 0.7895 0.676 Uiso 1 1 calc R . .
C6 C 0.6572 -0.0021 0.7200 0.53(5) Uani 1 1 d . . .
H6A H 0.7462 0.0141 0.6791 0.638 Uiso 1 1 calc R . .
H6B H 0.5977 -0.0323 0.6853 0.638 Uiso 1 1 calc R . .
H6C H 0.7135 -0.0165 0.7791 0.638 Uiso 1 1 calc R . .
C7 C 0.203(3) 0.0631(6) 0.7595(17) 0.226(12) Uani 1 1 d . . .
H7A H 0.0928 0.0773 0.7294 0.272 Uiso 1 1 calc R . .
H7B H 0.1948 0.0223 0.7594 0.272 Uiso 1 1 calc R . .
C8 C 0.209(5) 0.0811(9) 0.8579(16) 0.32(2) Uani 1 1 d . . .
H8A H 0.2234 0.1213 0.8602 0.385 Uiso 1 1 calc R . .
H8B H 0.3088 0.0635 0.8919 0.385 Uiso 1 1 calc R . .
H8C H 0.1004 0.0707 0.8889 0.385 Uiso 1 1 calc R . .
C9 C 0.335(3) 0.0603(8) 0.5543(13) 0.188(8) Uani 1 1 d . . .
H9A H 0.4384 0.0688 0.5156 0.225 Uiso 1 1 calc R . .
H9B H 0.3206 0.0196 0.5541 0.225 Uiso 1 1 calc R . .
C10 C 0.189(3) 0.0831(8) 0.5081(13) 0.183(8) Uani 1 1 d . . .
H10A H 0.2003 0.1235 0.5072 0.219 Uiso 1 1 calc R . .
H10B H 0.0835 0.0728 0.5424 0.219 Uiso 1 1 calc R . .
H10C H 0.1800 0.0693 0.4418 0.219 Uiso 1 1 calc R . .
C11 C 0.132(2) 0.3998(6) 0.5874(11) 0.172(8) Uani 1 1 d . . .
H11A H 0.0270 0.3801 0.6075 0.207 Uiso 1 1 calc R . .
H11B H 0.1504 0.3928 0.5190 0.207 Uiso 1 1 calc R . .
H11C H 0.1165 0.4395 0.5978 0.207 Uiso 1 1 calc R . .
C12 C 0.2889(17) 0.3925(5) 0.7894(8) 0.114(4) Uani 1 1 d . . .
H12A H 0.2425 0.4302 0.7930 0.136 Uiso 1 1 calc R . .
H12B H 0.3992 0.3901 0.8269 0.136 Uiso 1 1 calc R . .
H12C H 0.2040 0.3665 0.8156 0.136 Uiso 1 1 calc R . .
C13 C 0.517(2) 0.4139(6) 0.6105(17) 0.208(10) Uani 1 1 d . . .
H13A H 0.5259 0.4055 0.5417 0.249 Uiso 1 1 calc R . .
H13B H 0.6261 0.4030 0.6443 0.249 Uiso 1 1 calc R . .
H13C H 0.4981 0.4536 0.6190 0.249 Uiso 1 1 calc R . .
C14 C 0.6220(17) 0.2690(7) 0.8497(7) 0.115(4) Uani 1 1 d . . .
H14 H 0.5187 0.2789 0.8821 0.138 Uiso 1 1 calc R . .
C15 C 0.7185(15) 0.3050(6) 0.8005(7) 0.107(3) Uani 1 1 d . . .
H15 H 0.6928 0.3429 0.7892 0.129 Uiso 1 1 calc R . .
C16 C 0.8608(11) 0.2766(5) 0.7698(6) 0.084(3) Uani 1 1 d . . .
H16 H 0.9539 0.2929 0.7359 0.101 Uiso 1 1 calc R . .
C17 C 0.8536(13) 0.2220(5) 0.7937(7) 0.094(3) Uani 1 1 d . . .
H17 H 0.9356 0.1939 0.7787 0.113 Uiso 1 1 calc R . .
C18 C 0.689(2) 0.2157(7) 0.8483(7) 0.130(5) Uani 1 1 d . . .
H18 H 0.6416 0.1832 0.8755 0.156 Uiso 1 1 calc R . .
C19 C 0.5896(11) 0.2117(5) 0.4957(5) 0.083(2) Uani 1 1 d . . .
H19 H 0.4796 0.2018 0.4672 0.100 Uiso 1 1 calc R . .
C20 C 0.7127(18) 0.1758(5) 0.5370(6) 0.103(3) Uani 1 1 d . . .
H20 H 0.7007 0.1369 0.5436 0.123 Uiso 1 1 calc R . .
C21 C 0.8576(15) 0.2075(8) 0.5668(6) 0.118(5) Uani 1 1 d . . .
H21 H 0.9614 0.1939 0.5978 0.142 Uiso 1 1 calc R . .
C22 C 0.8235(19) 0.2617(7) 0.5435(8) 0.124(5) Uani 1 1 d . . .
H22 H 0.9020 0.2917 0.5531 0.149 Uiso 1 1 calc R . .
C23 C 0.6581(19) 0.2650(5) 0.5042(7) 0.103(4) Uani 1 1 d . . .
H23 H 0.5993 0.2981 0.4858 0.124 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Zr1 C2 2.318(7) . ?
Zr1 C1 2.364(9) . ?
Zr1 C4 2.397(8) . ?
Zr1 C3 2.418(7) . ?
Zr1 C23 2.478(8) . ?
Zr1 C17 2.484(9) . ?
Zr1 C16 2.502(8) . ?
Zr1 C18 2.510(9) . ?
Zr1 C19 2.521(7) . ?
Zr1 C15 2.527(9) . ?
Zr1 C20 2.528(8) . ?
Zr1 C14 2.540(9) . ?
Si1 C5 1.768(4) . ?
Si1 C1 1.835(9) . ?
Si1 C7 1.825(17) . ?
Si1 C9 1.855(16) . ?
Si2 C12 1.852(11) . ?
Si2 C13 1.855(13) . ?
Si2 C4 1.848(8) . ?
Si2 C11 1.877(15) . ?
C1 C2 1.251(11) . ?
C2 C3 1.394(12) . ?
C3 C4 1.453(12) . ?
C3 H3 0.9900 . ?
C4 H4 0.9900 . ?
C5 C6 1.3753 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.42(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.37(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.327(17) . ?
C14 C18 1.372(19) . ?
C14 H14 0.9400 . ?
C15 C16 1.350(14) . ?
C15 H15 0.9400 . ?
C16 C17 1.350(15) . ?
C16 H16 0.9400 . ?
C17 C18 1.479(18) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.378(14) . ?
C19 C23 1.381(15) . ?
C19 H19 0.9400 . ?
C20 C21 1.385(17) . ?
C20 H20 0.9400 . ?
C21 C22 1.359(19) . ?
C21 H21 0.9400 . ?
C22 C23 1.351(18) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?

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
C2 Zr1 C1 31.0(3) . . ?
C2 Zr1 C4 63.8(3) . . ?
C1 Zr1 C4 93.0(3) . . ?
C2 Zr1 C3 34.1(3) . . ?
C1 Zr1 C3 65.0(3) . . ?
C4 Zr1 C3 35.1(3) . . ?
C2 Zr1 C23 116.1(4) . . ?
C1 Zr1 C23 115.9(4) . . ?
C4 Zr1 C23 79.0(4) . . ?
C3 Zr1 C23 110.0(4) . . ?
C2 Zr1 C17 120.4(4) . . ?
C1 Zr1 C17 105.3(4) . . ?
C4 Zr1 C17 139.3(3) . . ?
C3 Zr1 C17 124.5(3) . . ?
C23 Zr1 C17 121.6(5) . . ?
C2 Zr1 C16 137.6(3) . . ?
C1 Zr1 C16 134.8(3) . . ?
C4 Zr1 C16 115.1(3) . . ?
C3 Zr1 C16 120.2(3) . . ?
C23 Zr1 C16 104.3(4) . . ?
C17 Zr1 C16 31.4(3) . . ?
C2 Zr1 C18 88.0(4) . . ?
C1 Zr1 C18 82.9(4) . . ?
C4 Zr1 C18 117.0(5) . . ?
C3 Zr1 C18 91.5(5) . . ?
C23 Zr1 C18 155.7(5) . . ?
C17 Zr1 C18 34.5(4) . . ?
C16 Zr1 C18 53.3(4) . . ?
C2 Zr1 C19 94.1(3) . . ?
C1 Zr1 C19 84.9(3) . . ?
C4 Zr1 C19 88.1(3) . . ?
C3 Zr1 C19 105.5(3) . . ?
C23 Zr1 C19 32.1(4) . . ?
C17 Zr1 C19 128.8(3) . . ?
C16 Zr1 C19 128.1(3) . . ?
C18 Zr1 C19 152.5(5) . . ?
C2 Zr1 C15 113.9(4) . . ?
C1 Zr1 C15 129.2(4) . . ?
C4 Zr1 C15 87.2(3) . . ?
C3 Zr1 C15 89.5(3) . . ?
C23 Zr1 C15 114.0(4) . . ?
C17 Zr1 C15 53.0(4) . . ?
C16 Zr1 C15 31.1(3) . . ?
C18 Zr1 C15 53.0(4) . . ?
C19 Zr1 C15 145.8(4) . . ?
C2 Zr1 C20 103.8(4) . . ?
C1 Zr1 C20 80.6(4) . . ?
C4 Zr1 C20 119.5(3) . . ?
C3 Zr1 C20 129.0(4) . . ?
C23 Zr1 C20 52.6(3) . . ?
C17 Zr1 C20 99.4(4) . . ?
C16 Zr1 C20 110.8(4) . . ?
C18 Zr1 C20 121.5(5) . . ?
C19 Zr1 C20 31.7(3) . . ?
C15 Zr1 C20 141.0(4) . . ?
C2 Zr1 C14 87.9(4) . . ?
C1 Zr1 C14 98.8(4) . . ?
C4 Zr1 C14 89.1(4) . . ?
C3 Zr1 C14 74.0(4) . . ?
C23 Zr1 C14 143.6(5) . . ?
C17 Zr1 C14 52.8(4) . . ?
C16 Zr1 C14 50.4(3) . . ?
C18 Zr1 C14 31.5(4) . . ?
C19 Zr1 C14 175.4(5) . . ?
C15 Zr1 C14 30.4(4) . . ?
C20 Zr1 C14 151.4(4) . . ?
C5 Si1 C1 117.8(3) . . ?
C5 Si1 C7 92.7(8) . . ?
C1 Si1 C7 107.8(5) . . ?
C5 Si1 C9 113.0(6) . . ?
C1 Si1 C9 113.1(7) . . ?
C7 Si1 C9 110.3(11) . . ?
C12 Si2 C13 112.8(8) . . ?
C12 Si2 C4 111.6(5) . . ?
C13 Si2 C4 110.2(6) . . ?
C12 Si2 C11 106.9(7) . . ?
C13 Si2 C11 104.0(10) . . ?
C4 Si2 C11 111.1(5) . . ?
C2 C1 Si1 138.3(7) . . ?
C2 C1 Zr1 72.5(5) . . ?
Si1 C1 Zr1 148.4(4) . . ?
C1 C2 C3 152.9(7) . . ?
C1 C2 Zr1 76.5(5) . . ?
C3 C2 Zr1 76.8(4) . . ?
C2 C3 C4 122.3(8) . . ?
C2 C3 Zr1 69.0(4) . . ?
C4 C3 Zr1 71.7(4) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
Zr1 C3 H3 117.5 . . ?
C3 C4 Si2 121.8(6) . . ?
C3 C4 Zr1 73.2(4) . . ?
Si2 C4 Zr1 134.5(4) . . ?
C3 C4 H4 107.4 . . ?
Si2 C4 H4 107.4 . . ?
Zr1 C4 H4 107.4 . . ?
C6 C5 Si1 137.51(10) . . ?
C6 C5 H5A 102.7 . . ?
Si1 C5 H5A 102.7 . . ?
C6 C5 H5B 102.7 . . ?
Si1 C5 H5B 102.7 . . ?
H5A C5 H5B 105.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si1 118.5(18) . . ?
C8 C7 H7A 107.7 . . ?
Si1 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
Si1 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 117.3(15) . . ?
C10 C9 H9A 108.0 . . ?
Si1 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
Si1 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 112.9(12) . . ?
C15 C14 Zr1 74.3(6) . . ?
C18 C14 Zr1 73.0(6) . . ?
C15 C14 H14 123.5 . . ?
C18 C14 H14 123.6 . . ?
Zr1 C14 H14 120.6 . . ?
C14 C15 C16 106.6(13) . . ?
C14 C15 Zr1 75.3(6) . . ?
C16 C15 Zr1 73.4(5) . . ?
C14 C15 H15 126.7 . . ?
C16 C15 H15 126.7 . . ?
Zr1 C15 H15 116.8 . . ?
C15 C16 C17 112.0(10) . . ?
C15 C16 Zr1 75.5(5) . . ?
C17 C16 Zr1 73.6(5) . . ?
C15 C16 H16 124.0 . . ?
C17 C16 H16 124.0 . . ?
Zr1 C16 H16 118.5 . . ?
C16 C17 C18 105.2(10) . . ?
C16 C17 Zr1 75.0(5) . . ?
C18 C17 Zr1 73.7(5) . . ?
C16 C17 H17 127.4 . . ?
C18 C17 H17 127.4 . . ?
Zr1 C17 H17 116.3 . . ?
C14 C18 C17 103.2(10) . . ?
C14 C18 Zr1 75.4(6) . . ?
C17 C18 Zr1 71.8(5) . . ?
C14 C18 H18 128.4 . . ?
C17 C18 H18 128.4 . . ?
Zr1 C18 H18 117.0 . . ?
C20 C19 C23 107.1(10) . . ?
C20 C19 Zr1 74.4(5) . . ?
C23 C19 Zr1 72.3(5) . . ?
C20 C19 H19 126.4 . . ?
C23 C19 H19 126.4 . . ?
Zr1 C19 H19 118.9 . . ?
C21 C20 C19 107.4(11) . . ?
C21 C20 Zr1 74.5(5) . . ?
C19 C20 Zr1 73.9(5) . . ?
C21 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
Zr1 C20 H20 117.4 . . ?
C20 C21 C22 108.1(10) . . ?
C20 C21 Zr1 73.8(5) . . ?
C22 C21 Zr1 74.8(6) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Zr1 C21 H21 117.5 . . ?
C23 C22 C21 108.6(12) . . ?
C23 C22 Zr1 71.7(5) . . ?
C21 C22 Zr1 74.2(6) . . ?
C23 C22 H22 125.7 . . ?
C21 C22 H22 125.7 . . ?
Zr1 C22 H22 120.2 . . ?
C22 C23 C19 108.6(11) . . ?
C22 C23 Zr1 77.2(6) . . ?
C19 C23 Zr1 75.7(5) . . ?
C22 C23 H23 125.7 . . ?
C19 C23 H23 125.7 . . ?
Zr1 C23 H23 113.7 . . ?

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 Si1 C1 C2 -138.5(11) . . . . ?
C7 Si1 C1 C2 -35.5(16) . . . . ?
C9 Si1 C1 C2 86.7(14) . . . . ?
C5 Si1 C1 Zr1 57.3(10) . . . . ?
C7 Si1 C1 Zr1 160.3(12) . . . . ?
C9 Si1 C1 Zr1 -77.5(12) . . . . ?
C4 Zr1 C1 C2 -18.9(6) . . . . ?
C3 Zr1 C1 C2 3.0(6) . . . . ?
C23 Zr1 C1 C2 -98.2(7) . . . . ?
C17 Zr1 C1 C2 124.4(6) . . . . ?
C16 Zr1 C1 C2 111.6(6) . . . . ?
C18 Zr1 C1 C2 98.0(7) . . . . ?
C19 Zr1 C1 C2 -106.7(6) . . . . ?
C15 Zr1 C1 C2 70.0(7) . . . . ?
C20 Zr1 C1 C2 -138.3(7) . . . . ?
C14 Zr1 C1 C2 70.6(7) . . . . ?
C2 Zr1 C1 Si1 169.0(14) . . . . ?
C4 Zr1 C1 Si1 150.1(10) . . . . ?
C3 Zr1 C1 Si1 172.0(11) . . . . ?
C23 Zr1 C1 Si1 70.9(10) . . . . ?
C17 Zr1 C1 Si1 -66.6(10) . . . . ?
C16 Zr1 C1 Si1 -79.3(10) . . . . ?
C18 Zr1 C1 Si1 -93.0(10) . . . . ?
C19 Zr1 C1 Si1 62.3(9) . . . . ?
C15 Zr1 C1 Si1 -121.0(9) . . . . ?
C20 Zr1 C1 Si1 30.7(9) . . . . ?
C14 Zr1 C1 Si1 -120.3(10) . . . . ?
Si1 C1 C2 C3 178.2(14) . . . . ?
Zr1 C1 C2 C3 -10(2) . . . . ?
Si1 C1 C2 Zr1 -171.4(11) . . . . ?
C4 Zr1 C2 C1 158.9(7) . . . . ?
C3 Zr1 C2 C1 -175.2(9) . . . . ?
C23 Zr1 C2 C1 97.4(6) . . . . ?
C17 Zr1 C2 C1 -67.4(7) . . . . ?
C16 Zr1 C2 C1 -101.8(7) . . . . ?
C18 Zr1 C2 C1 -79.5(7) . . . . ?
C19 Zr1 C2 C1 73.0(6) . . . . ?
C15 Zr1 C2 C1 -127.2(6) . . . . ?
C20 Zr1 C2 C1 42.5(7) . . . . ?
C14 Zr1 C2 C1 -111.1(7) . . . . ?
C1 Zr1 C2 C3 175.2(9) . . . . ?
C4 Zr1 C2 C3 -26.0(5) . . . . ?
C23 Zr1 C2 C3 -87.5(6) . . . . ?
C17 Zr1 C2 C3 107.8(6) . . . . ?
C16 Zr1 C2 C3 73.3(7) . . . . ?
C18 Zr1 C2 C3 95.6(7) . . . . ?
C19 Zr1 C2 C3 -111.8(6) . . . . ?
C15 Zr1 C2 C3 48.0(6) . . . . ?
C20 Zr1 C2 C3 -142.4(5) . . . . ?
C14 Zr1 C2 C3 64.1(6) . . . . ?
C1 C2 C3 C4 61(2) . . . . ?
Zr1 C2 C3 C4 50.1(7) . . . . ?
C1 C2 C3 Zr1 10.4(19) . . . . ?
C1 Zr1 C3 C2 -2.7(5) . . . . ?
C4 Zr1 C3 C2 136.9(8) . . . . ?
C23 Zr1 C3 C2 107.3(6) . . . . ?
C17 Zr1 C3 C2 -94.6(6) . . . . ?
C16 Zr1 C3 C2 -131.6(5) . . . . ?
C18 Zr1 C3 C2 -84.2(6) . . . . ?
C19 Zr1 C3 C2 73.9(6) . . . . ?
C15 Zr1 C3 C2 -137.2(6) . . . . ?
C20 Zr1 C3 C2 49.7(7) . . . . ?
C14 Zr1 C3 C2 -110.8(6) . . . . ?
C2 Zr1 C3 C4 -136.9(8) . . . . ?
C1 Zr1 C3 C4 -139.7(6) . . . . ?
C23 Zr1 C3 C4 -29.6(6) . . . . ?
C17 Zr1 C3 C4 128.5(6) . . . . ?
C16 Zr1 C3 C4 91.4(6) . . . . ?
C18 Zr1 C3 C4 138.9(6) . . . . ?
C19 Zr1 C3 C4 -63.0(5) . . . . ?
C15 Zr1 C3 C4 85.9(6) . . . . ?
C20 Zr1 C3 C4 -87.2(6) . . . . ?
C14 Zr1 C3 C4 112.3(6) . . . . ?
C2 C3 C4 Si2 178.6(6) . . . . ?
Zr1 C3 C4 Si2 -132.4(6) . . . . ?
C2 C3 C4 Zr1 -49.0(6) . . . . ?
C12 Si2 C4 C3 18.8(8) . . . . ?
C13 Si2 C4 C3 144.9(10) . . . . ?
C11 Si2 C4 C3 -100.5(9) . . . . ?
C12 Si2 C4 Zr1 -78.8(7) . . . . ?
C13 Si2 C4 Zr1 47.3(11) . . . . ?
C11 Si2 C4 Zr1 162.0(8) . . . . ?
C2 Zr1 C4 C3 25.3(5) . . . . ?
C1 Zr1 C4 C3 36.0(5) . . . . ?
C23 Zr1 C4 C3 151.8(6) . . . . ?
C17 Zr1 C4 C3 -81.8(7) . . . . ?
C16 Zr1 C4 C3 -107.4(5) . . . . ?
C18 Zr1 C4 C3 -47.6(6) . . . . ?
C19 Zr1 C4 C3 120.8(5) . . . . ?
C15 Zr1 C4 C3 -93.1(6) . . . . ?
C20 Zr1 C4 C3 116.9(6) . . . . ?
C14 Zr1 C4 C3 -62.8(6) . . . . ?
C2 Zr1 C4 Si2 143.6(7) . . . . ?
C1 Zr1 C4 Si2 154.3(6) . . . . ?
C3 Zr1 C4 Si2 118.3(9) . . . . ?
C23 Zr1 C4 Si2 -89.9(7) . . . . ?
C17 Zr1 C4 Si2 36.6(9) . . . . ?
C16 Zr1 C4 Si2 10.9(7) . . . . ?
C18 Zr1 C4 Si2 70.8(7) . . . . ?
C19 Zr1 C4 Si2 -120.9(6) . . . . ?
C15 Zr1 C4 Si2 25.2(7) . . . . ?
C20 Zr1 C4 Si2 -124.8(6) . . . . ?
C14 Zr1 C4 Si2 55.6(7) . . . . ?
C1 Si1 C5 C6 -117.5(3) . . . . ?
C7 Si1 C5 C6 130.8(6) . . . . ?
C9 Si1 C5 C6 17.4(8) . . . . ?
C5 Si1 C7 C8 70(2) . . . . ?
C1 Si1 C7 C8 -51(2) . . . . ?
C9 Si1 C7 C8 -175(2) . . . . ?
C5 Si1 C9 C10 164.3(16) . . . . ?
C1 Si1 C9 C10 -59(2) . . . . ?
C7 Si1 C9 C10 62(2) . . . . ?
C2 Zr1 C14 C15 -149.9(9) . . . . ?
C1 Zr1 C14 C15 -178.9(8) . . . . ?
C4 Zr1 C14 C15 -86.0(8) . . . . ?
C3 Zr1 C14 C15 -118.2(9) . . . . ?
C23 Zr1 C14 C15 -16.0(13) . . . . ?
C17 Zr1 C14 C15 78.5(9) . . . . ?
C16 Zr1 C14 C15 38.2(7) . . . . ?
C18 Zr1 C14 C15 120.5(13) . . . . ?
C19 Zr1 C14 C15 -34(5) . . . . ?
C20 Zr1 C14 C15 94.6(13) . . . . ?
C2 Zr1 C14 C18 89.6(9) . . . . ?
C1 Zr1 C14 C18 60.5(9) . . . . ?
C4 Zr1 C14 C18 153.4(9) . . . . ?
C3 Zr1 C14 C18 121.3(9) . . . . ?
C23 Zr1 C14 C18 -136.6(10) . . . . ?
C17 Zr1 C14 C18 -42.0(8) . . . . ?
C16 Zr1 C14 C18 -82.3(9) . . . . ?
C19 Zr1 C14 C18 -155(4) . . . . ?
C15 Zr1 C14 C18 -120.5(13) . . . . ?
C20 Zr1 C14 C18 -26.0(14) . . . . ?
C18 C14 C15 C16 -3.9(12) . . . . ?
Zr1 C14 C15 C16 -67.3(6) . . . . ?
C18 C14 C15 Zr1 63.4(8) . . . . ?
C2 Zr1 C15 C14 33.3(9) . . . . ?
C1 Zr1 C15 C14 1.4(10) . . . . ?
C4 Zr1 C15 C14 93.0(9) . . . . ?
C3 Zr1 C15 C14 57.9(9) . . . . ?
C23 Zr1 C15 C14 169.7(9) . . . . ?
C17 Zr1 C15 C14 -77.8(9) . . . . ?
C16 Zr1 C15 C14 -112.7(12) . . . . ?
C18 Zr1 C15 C14 -34.3(9) . . . . ?
C19 Zr1 C15 C14 175.4(8) . . . . ?
C20 Zr1 C15 C14 -130.7(9) . . . . ?
C2 Zr1 C15 C16 146.0(7) . . . . ?
C1 Zr1 C15 C16 114.1(7) . . . . ?
C4 Zr1 C15 C16 -154.3(8) . . . . ?
C3 Zr1 C15 C16 170.6(8) . . . . ?
C23 Zr1 C15 C16 -77.6(8) . . . . ?
C17 Zr1 C15 C16 34.9(6) . . . . ?
C18 Zr1 C15 C16 78.4(8) . . . . ?
C19 Zr1 C15 C16 -71.9(10) . . . . ?
C20 Zr1 C15 C16 -18.0(11) . . . . ?
C14 Zr1 C15 C16 112.7(12) . . . . ?
C14 C15 C16 C17 3.4(11) . . . . ?
Zr1 C15 C16 C17 -65.2(7) . . . . ?
C14 C15 C16 Zr1 68.6(7) . . . . ?
C2 Zr1 C16 C15 -49.3(10) . . . . ?
C1 Zr1 C16 C15 -94.5(9) . . . . ?
C4 Zr1 C16 C15 28.6(8) . . . . ?
C3 Zr1 C16 C15 -10.9(9) . . . . ?
C23 Zr1 C16 C15 113.0(8) . . . . ?
C17 Zr1 C16 C15 -118.7(10) . . . . ?
C18 Zr1 C16 C15 -77.5(9) . . . . ?
C19 Zr1 C16 C15 137.2(7) . . . . ?
C20 Zr1 C16 C15 168.0(7) . . . . ?
C14 Zr1 C16 C15 -37.2(7) . . . . ?
C2 Zr1 C16 C17 69.3(8) . . . . ?
C1 Zr1 C16 C17 24.2(8) . . . . ?
C4 Zr1 C16 C17 147.2(6) . . . . ?
C3 Zr1 C16 C17 107.8(6) . . . . ?
C23 Zr1 C16 C17 -128.4(6) . . . . ?
C18 Zr1 C16 C17 41.2(7) . . . . ?
C19 Zr1 C16 C17 -104.1(7) . . . . ?
C15 Zr1 C16 C17 118.7(10) . . . . ?
C20 Zr1 C16 C17 -73.3(6) . . . . ?
C14 Zr1 C16 C17 81.4(7) . . . . ?
C15 C16 C17 C18 -1.7(10) . . . . ?
Zr1 C16 C17 C18 -68.1(6) . . . . ?
C15 C16 C17 Zr1 66.4(7) . . . . ?
C2 Zr1 C17 C16 -133.0(6) . . . . ?
C1 Zr1 C17 C16 -162.5(5) . . . . ?
C4 Zr1 C17 C16 -48.8(8) . . . . ?
C3 Zr1 C17 C16 -92.5(6) . . . . ?
C23 Zr1 C17 C16 63.1(7) . . . . ?
C18 Zr1 C17 C16 -111.1(10) . . . . ?
C19 Zr1 C17 C16 101.7(7) . . . . ?
C15 Zr1 C17 C16 -34.6(6) . . . . ?
C20 Zr1 C17 C16 114.8(6) . . . . ?
C14 Zr1 C17 C16 -72.9(7) . . . . ?
C2 Zr1 C17 C18 -21.9(9) . . . . ?
C1 Zr1 C17 C18 -51.4(9) . . . . ?
C4 Zr1 C17 C18 62.3(11) . . . . ?
C3 Zr1 C17 C18 18.6(10) . . . . ?
C23 Zr1 C17 C18 174.3(8) . . . . ?
C16 Zr1 C17 C18 111.1(10) . . . . ?
C19 Zr1 C17 C18 -147.2(8) . . . . ?
C15 Zr1 C17 C18 76.5(8) . . . . ?
C20 Zr1 C17 C18 -134.1(8) . . . . ?
C14 Zr1 C17 C18 38.2(7) . . . . ?
C15 C14 C18 C17 2.8(11) . . . . ?
Zr1 C14 C18 C17 66.9(6) . . . . ?
C15 C14 C18 Zr1 -64.1(8) . . . . ?
C16 C17 C18 C14 -0.6(10) . . . . ?
Zr1 C17 C18 C14 -69.6(7) . . . . ?
C16 C17 C18 Zr1 69.0(6) . . . . ?
C2 Zr1 C18 C14 -89.2(9) . . . . ?
C1 Zr1 C18 C14 -119.9(9) . . . . ?
C4 Zr1 C18 C14 -30.1(9) . . . . ?
C3 Zr1 C18 C14 -55.3(8) . . . . ?
C23 Zr1 C18 C14 97.5(15) . . . . ?
C17 Zr1 C18 C14 109.5(10) . . . . ?
C16 Zr1 C18 C14 72.2(8) . . . . ?
C19 Zr1 C18 C14 175.8(7) . . . . ?
C15 Zr1 C18 C14 33.0(7) . . . . ?
C20 Zr1 C18 C14 165.8(8) . . . . ?
C2 Zr1 C18 C17 161.2(8) . . . . ?
C1 Zr1 C18 C17 130.6(8) . . . . ?
C4 Zr1 C18 C17 -139.6(8) . . . . ?
C3 Zr1 C18 C17 -164.8(8) . . . . ?
C23 Zr1 C18 C17 -12.0(17) . . . . ?
C16 Zr1 C18 C17 -37.3(6) . . . . ?
C19 Zr1 C18 C17 66.3(11) . . . . ?
C15 Zr1 C18 C17 -76.5(7) . . . . ?
C20 Zr1 C18 C17 56.2(9) . . . . ?
C14 Zr1 C18 C17 -109.5(10) . . . . ?
C2 Zr1 C19 C20 -109.9(8) . . . . ?
C1 Zr1 C19 C20 -80.3(8) . . . . ?
C4 Zr1 C19 C20 -173.5(8) . . . . ?
C3 Zr1 C19 C20 -142.7(7) . . . . ?
C23 Zr1 C19 C20 114.2(10) . . . . ?
C17 Zr1 C19 C20 25.2(9) . . . . ?
C16 Zr1 C19 C20 65.7(9) . . . . ?
C18 Zr1 C19 C20 -16.5(12) . . . . ?
C15 Zr1 C19 C20 104.3(9) . . . . ?
C14 Zr1 C19 C20 135(4) . . . . ?
C2 Zr1 C19 C23 135.9(7) . . . . ?
C1 Zr1 C19 C23 165.5(7) . . . . ?
C4 Zr1 C19 C23 72.3(7) . . . . ?
C3 Zr1 C19 C23 103.1(7) . . . . ?
C17 Zr1 C19 C23 -89.0(9) . . . . ?
C16 Zr1 C19 C23 -48.6(9) . . . . ?
C18 Zr1 C19 C23 -130.7(10) . . . . ?
C15 Zr1 C19 C23 -9.9(10) . . . . ?
C20 Zr1 C19 C23 -114.2(10) . . . . ?
C14 Zr1 C19 C23 21(5) . . . . ?
C23 C19 C20 C21 -2.2(9) . . . . ?
Zr1 C19 C20 C21 -67.5(6) . . . . ?
C23 C19 C20 Zr1 65.4(5) . . . . ?
C2 Zr1 C20 C21 -171.3(8) . . . . ?
C1 Zr1 C20 C21 -150.6(8) . . . . ?
C4 Zr1 C20 C21 121.2(8) . . . . ?
C3 Zr1 C20 C21 162.6(8) . . . . ?
C23 Zr1 C20 C21 76.3(8) . . . . ?
C17 Zr1 C20 C21 -46.6(9) . . . . ?
C16 Zr1 C20 C21 -16.2(9) . . . . ?
C18 Zr1 C20 C21 -75.0(9) . . . . ?
C19 Zr1 C20 C21 113.8(10) . . . . ?
C15 Zr1 C20 C21 -6.3(11) . . . . ?
C14 Zr1 C20 C21 -59.5(12) . . . . ?
C2 Zr1 C20 C19 75.0(7) . . . . ?
C1 Zr1 C20 C19 95.6(7) . . . . ?
C4 Zr1 C20 C19 7.5(9) . . . . ?
C3 Zr1 C20 C19 48.8(8) . . . . ?
C23 Zr1 C20 C19 -37.5(7) . . . . ?
C17 Zr1 C20 C19 -160.3(7) . . . . ?
C16 Zr1 C20 C19 -129.9(7) . . . . ?
C18 Zr1 C20 C19 171.2(7) . . . . ?
C15 Zr1 C20 C19 -120.1(8) . . . . ?
C14 Zr1 C20 C19 -173.2(8) . . . . ?
C19 C20 C21 C22 -0.4(10) . . . . ?
Zr1 C20 C21 C22 -67.5(6) . . . . ?
C19 C20 C21 Zr1 67.1(6) . . . . ?
C2 Zr1 C21 C20 12.1(10) . . . . ?
C1 Zr1 C21 C20 30.6(8) . . . . ?
C4 Zr1 C21 C20 -80.5(10) . . . . ?
C3 Zr1 C21 C20 -37.9(18) . . . . ?
C23 Zr1 C21 C20 -78.4(7) . . . . ?
C17 Zr1 C21 C20 132.8(9) . . . . ?
C16 Zr1 C21 C20 164.7(8) . . . . ?
C18 Zr1 C21 C20 119.3(7) . . . . ?
C19 Zr1 C21 C20 -37.4(6) . . . . ?
C15 Zr1 C21 C20 175.8(7) . . . . ?
C14 Zr1 C21 C20 148.3(7) . . . . ?
C2 Zr1 C21 C22 126.5(10) . . . . ?
C1 Zr1 C21 C22 145.1(8) . . . . ?
C4 Zr1 C21 C22 33.9(11) . . . . ?
C3 Zr1 C21 C22 76.6(17) . . . . ?
C23 Zr1 C21 C22 36.1(7) . . . . ?
C17 Zr1 C21 C22 -112.8(9) . . . . ?
C16 Zr1 C21 C22 -80.9(9) . . . . ?
C18 Zr1 C21 C22 -126.2(8) . . . . ?
C19 Zr1 C21 C22 77.0(8) . . . . ?
C15 Zr1 C21 C22 -69.8(9) . . . . ?
C20 Zr1 C21 C22 114.4(10) . . . . ?
C14 Zr1 C21 C22 -97.2(9) . . . . ?
C20 C21 C22 C23 2.9(10) . . . . ?
Zr1 C21 C22 C23 -63.9(7) . . . . ?
C20 C21 C22 Zr1 66.8(6) . . . . ?
C2 Zr1 C22 C23 25.8(14) . . . . ?
C1 Zr1 C22 C23 69.2(12) . . . . ?
C4 Zr1 C22 C23 -38.0(9) . . . . ?
C3 Zr1 C22 C23 -30.0(11) . . . . ?
C17 Zr1 C22 C23 -179.6(9) . . . . ?
C16 Zr1 C22 C23 -151.0(10) . . . . ?
C18 Zr1 C22 C23 -175.8(8) . . . . ?
C19 Zr1 C22 C23 38.2(7) . . . . ?
C15 Zr1 C22 C23 -126.8(9) . . . . ?
C20 Zr1 C22 C23 78.8(8) . . . . ?
C14 Zr1 C22 C23 -137.0(8) . . . . ?
C2 Zr1 C22 C21 -90.5(12) . . . . ?
C1 Zr1 C22 C21 -47.1(11) . . . . ?
C4 Zr1 C22 C21 -154.3(8) . . . . ?
C3 Zr1 C22 C21 -146.3(8) . . . . ?
C23 Zr1 C22 C21 -116.3(11) . . . . ?
C17 Zr1 C22 C21 64.1(9) . . . . ?
C16 Zr1 C22 C21 92.7(9) . . . . ?
C18 Zr1 C22 C21 67.9(10) . . . . ?
C19 Zr1 C22 C21 -78.0(8) . . . . ?
C15 Zr1 C22 C21 117.0(9) . . . . ?
C20 Zr1 C22 C21 -37.5(7) . . . . ?
C14 Zr1 C22 C21 106.7(9) . . . . ?
C21 C22 C23 C19 -4.3(10) . . . . ?
Zr1 C22 C23 C19 -69.8(6) . . . . ?
C21 C22 C23 Zr1 65.5(7) . . . . ?
C20 C19 C23 C22 4.0(9) . . . . ?
Zr1 C19 C23 C22 70.8(6) . . . . ?
C20 C19 C23 Zr1 -66.8(6) . . . . ?
C2 Zr1 C23 C22 -164.0(9) . . . . ?
C1 Zr1 C23 C22 -129.5(9) . . . . ?
C4 Zr1 C23 C22 142.5(9) . . . . ?
C3 Zr1 C23 C22 159.3(9) . . . . ?
C17 Zr1 C23 C22 0.5(10) . . . . ?
C16 Zr1 C23 C22 29.2(9) . . . . ?
C18 Zr1 C23 C22 8.4(16) . . . . ?
C19 Zr1 C23 C22 -113.4(11) . . . . ?
C15 Zr1 C23 C22 60.6(9) . . . . ?
C20 Zr1 C23 C22 -76.3(8) . . . . ?
C14 Zr1 C23 C22 69.4(11) . . . . ?
C2 Zr1 C23 C19 -50.7(8) . . . . ?
C1 Zr1 C23 C19 -16.1(8) . . . . ?
C4 Zr1 C23 C19 -104.2(7) . . . . ?
C3 Zr1 C23 C19 -87.3(7) . . . . ?
C17 Zr1 C23 C19 113.8(8) . . . . ?
C16 Zr1 C23 C19 142.5(7) . . . . ?
C18 Zr1 C23 C19 121.8(12) . . . . ?
C15 Zr1 C23 C19 173.9(6) . . . . ?
C20 Zr1 C23 C19 37.0(6) . . . . ?
C14 Zr1 C23 C19 -177.3(7) . . . . ?

#==============================================================================

#==============================================================================
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 

_shelx_title                     ' xcalibur'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            272.75
_reflns_d_resolution_high        0.8292

loop_
_symmetry_equiv_pos_as_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'

_shelx_F_squared_multiplier      1.000


#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
1,1-bis(η5-cyclopentadienyl)-2-triethylsilyl-5-trimethylsilyl-1-zirconacyclopenta-2,3-diene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ns402ar
_database_code_depnum_ccdc_archive 'CCDC 2110240'
loop_
_audit_author_name
_audit_author_address
'Noriyuki Suzuki'
;Sophia University
Japan
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H78 Si4 Zr2'
_chemical_formula_moiety         'C20 H32 Si2 Zr'
_chemical_formula_weight         453.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
_space_group_IT_number           57
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 +X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
5 -X,-Y,-Z
6 +X,+Y,-1/2-Z
7 -X,-1/2+Y,+Z
8 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.37714(16)
_cell_length_b                   15.7203(2)
_cell_length_c                   23.1966(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4878.07(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21619
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      77.17
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884.00
_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.909

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            59269
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_theta_max         64.990
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_full        64.990
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4279
_reflns_number_gt                3847
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1629
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4279
_refine_ls_number_parameters     260
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0548P)²+32.7574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.21
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Si Si 0.2541 0.3302
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zr Zr -0.1862 2.2449
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 1.00193(4) 0.36288(4) 0.7500 0.0353(2) Uani 1 2 d S . .
Zr2 Zr 0.51020(4) 0.59573(4) 0.7500 0.0345(2) Uani 1 2 d S . .
Si1 Si 0.88904(18) 0.43547(13) 0.60292(8) 0.0621(6) Uani 1 1 d . . .
Si18 Si 0.3825(3) 0.6495(2) 0.89440(17) 0.1269(14) Uani 1 1 d . . .
C1 C 0.8902(5) 0.4171(4) 0.6822(3) 0.0445(14) Uani 1 1 d . . .
H1 H 0.8245 0.3896 0.6912 0.053 Uiso 1 1 calc R . .
C2 C 0.8976(4) 0.4855(4) 0.7200(3) 0.0433(13) Uani 1 1 d . . .
H2 H 0.9385 0.5330 0.7037 0.052 Uiso 1 1 calc R . .
C3 C 0.9741(14) 0.5234(7) 0.5840(4) 0.183(9) Uani 1 1 d . . .
H3A H 0.9685 0.5357 0.5427 0.219 Uiso 1 1 calc R . .
H3B H 1.0431 0.5071 0.5930 0.219 Uiso 1 1 calc R . .
H3C H 0.9560 0.5742 0.6061 0.219 Uiso 1 1 calc R . .
C4 C 0.7602(10) 0.4638(11) 0.5789(4) 0.194(9) Uani 1 1 d . . .
H4A H 0.7150 0.4161 0.5867 0.233 Uiso 1 1 calc R . .
H4B H 0.7607 0.4760 0.5375 0.233 Uiso 1 1 calc R . .
H4C H 0.7373 0.5142 0.6000 0.233 Uiso 1 1 calc R . .
C5 C 0.9308(6) 0.3406(5) 0.5622(3) 0.070(2) Uani 1 1 d . . .
H5A H 0.9404 0.3558 0.5216 0.084 Uiso 1 1 calc R . .
H5B H 0.8801 0.2958 0.5652 0.084 Uiso 1 1 calc R . .
H5C H 0.9941 0.3199 0.5783 0.084 Uiso 1 1 calc R . .
C6 C 0.8940(7) 0.2290(5) 0.7500 0.088(5) Uani 1 2 d S . .
H6 H 0.8236 0.2368 0.7500 0.105 Uiso 1 2 calc SR . .
C7 C 0.9574(9) 0.2219(4) 0.7020(4) 0.088(3) Uani 1 1 d . . .
H7 H 0.9381 0.2238 0.6626 0.105 Uiso 1 1 calc R . .
C8 C 1.0503(7) 0.2120(4) 0.7225(5) 0.103(5) Uani 1 1 d . . .
H8 H 1.1083 0.2057 0.6993 0.123 Uiso 1 1 calc R . .
C9 C 1.1824 0.3720 0.7785 0.094(4) Uani 1 1 d . . .
H9 H 1.2079 0.3273 0.8018 0.113 Uiso 1 1 calc R . .
C10 C 1.1395 0.4472 0.7998 0.152(7) Uani 1 1 d . . .
H10 H 1.1283 0.4640 0.8387 0.183 Uiso 1 1 calc R . .
C11 C 1.1180 0.4900 0.7500 0.176(15) Uani 1 2 d S . .
H11 H 1.0901 0.5456 0.7500 0.211 Uiso 1 2 calc SR . .
C12 C 0.3877(6) 0.6305(6) 0.8167(4) 0.081(3) Uani 1 1 d . . .
H12 H 0.3283 0.5945 0.8072 0.097 Uiso 1 1 calc R . .
C13 C 0.3825(5) 0.7028(6) 0.7800(5) 0.098(4) Uani 1 1 d . . .
H13 H 0.4118 0.7555 0.7973 0.118 Uiso 1 1 calc R . .
C14 C 0.432(3) 0.7587(14) 0.9121(9) 0.51(3) Uani 1 1 d . . .
H14A H 0.5009 0.7636 0.8988 0.611 Uiso 1 1 calc R . .
H14B H 0.4290 0.7676 0.9539 0.611 Uiso 1 1 calc R . .
H14C H 0.3905 0.8017 0.8928 0.611 Uiso 1 1 calc R . .
C15 C 0.2555(9) 0.6382(9) 0.9215(6) 0.160(7) Uani 1 1 d . . .
H15A H 0.2525 0.6583 0.9614 0.191 Uiso 1 1 calc R . .
H15B H 0.2358 0.5782 0.9200 0.191 Uiso 1 1 calc R . .
H15C H 0.2099 0.6719 0.8976 0.191 Uiso 1 1 calc R . .
C16 C 0.4612(11) 0.5803(15) 0.9346(6) 0.287(16) Uani 1 1 d . . .
H16A H 0.5309 0.5894 0.9232 0.345 Uiso 1 1 calc R . .
H16B H 0.4424 0.5211 0.9269 0.345 Uiso 1 1 calc R . .
H16C H 0.4536 0.5923 0.9758 0.345 Uiso 1 1 calc R . .
C17 C 0.4317(10) 0.4485(7) 0.7500 0.096(5) Uani 1 2 d S . .
H17 H 0.3610 0.4430 0.7500 0.115 Uiso 1 2 calc SR . .
C18 C 0.4879(11) 0.4530(5) 0.7026(4) 0.109(4) Uani 1 1 d . . .
H18 H 0.4652 0.4547 0.6638 0.131 Uiso 1 1 calc R . .
C19 C 0.5842(9) 0.4545(5) 0.7211(5) 0.102(4) Uani 1 1 d . . .
H19 H 0.6418 0.4554 0.6971 0.123 Uiso 1 1 calc R . .
C20 C 0.695(2) 0.6251(16) 0.7500 0.054(15) Uani 0.50 2 d SP . .
C21 C 0.6867(14) 0.6312(15) 0.7197(10) 0.056(8) Uani 0.50 1 d P . .
C22 C 0.646(6) 0.670(4) 0.689(2) 0.106(14) Uani 0.50 1 d P . .
C23 C 0.6063(15) 0.7290(11) 0.7207(8) 0.043(7) Uani 0.50 1 d P . .
C24 C 0.596(2) 0.7385(16) 0.7500 0.044(12) Uani 0.50 2 d SP . .
C25 C 0.636(7) 0.699(5) 0.7012(19) 0.15(5) Uani 0.50 1 d P . .
C26 C 0.6993(17) 0.8488(15) 0.5557(15) 0.293(15) Uani 1 1 d . . .
C27 C 0.7725(15) 0.7628(16) 0.5638(11) 0.202(9) Uani 1 1 d . . .
C28 C 0.774(2) 0.707(2) 0.5216(11) 0.35(2) Uani 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Zr1 C1 2.331(6) 6_557 ?
Zr1 C1 2.331(6) . ?
Zr1 C2 2.480(6) . ?
Zr1 C2 2.480(6) 6_557 ?
Zr1 C9 2.5069(6) . ?
Zr1 C9 2.5070(6) 6_557 ?
Zr1 C11 2.5307(6) . ?
Zr1 C8 2.540(7) 6_557 ?
Zr1 C8 2.540(7) . ?
Zr1 C10 2.5456(5) . ?
Zr1 C10 2.5457(5) 6_557 ?
Zr1 C7 2.550(6) . ?
Zr2 C12 2.320(7) 6_557 ?
Zr2 C12 2.320(7) . ?
Zr2 C13 2.498(7) . ?
Zr2 C13 2.498(7) 6_557 ?
Zr2 C20 2.52(3) . ?
Zr2 C19 2.522(7) . ?
Zr2 C19 2.522(7) 6_557 ?
Zr2 C18 2.518(8) . ?
Zr2 C18 2.518(8) 6_557 ?
Zr2 C17 2.541(10) . ?
Zr2 C24 2.52(2) . ?
Zr2 C21 2.53(2) . ?
Si1 C3 1.844(11) . ?
Si1 C5 1.852(7) . ?
Si1 C1 1.862(6) . ?
Si1 C4 1.865(11) . ?
Si18 C16 1.778(15) . ?
Si18 C12 1.827(10) . ?
Si18 C15 1.820(11) . ?
Si18 C14 1.883(16) . ?
C1 C2 1.391(8) . ?
C1 H1 1.0000 . ?
C2 C2 1.393(12) 6_557 ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(12) 6_557 ?
C6 C7 1.403(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.339(13) . ?
C7 H7 0.9500 . ?
C8 C8 1.27(2) 6_557 ?
C8 H8 0.9500 . ?
C9 C9 1.3217 6_557 ?
C9 C10 1.4052 . ?
C9 H9 0.9500 . ?
C10 C11 1.3682 . ?
C10 H10 0.9500 . ?
C11 C10 1.3682 6_557 ?
C11 H11 0.9500 . ?
C12 C13 1.423(13) . ?
C12 H12 1.0000 . ?
C13 C13 1.39(2) 6_557 ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.334(14) . ?
C17 C18 1.334(14) 6_557 ?
C17 H17 0.9500 . ?
C18 C19 1.358(15) . ?
C18 H18 0.9500 . ?
C19 C19 1.34(2) 6_557 ?
C19 H19 0.9500 . ?
C20 C21 0.72(2) . ?
C20 C21 0.72(2) 6_557 ?
C20 C22 1.70(7) . ?
C20 C22 1.70(7) 6_557 ?
C20 C25 1.81(10) 6_557 ?
C20 C25 1.81(10) . ?
C21 C22 1.08(8) . ?
C21 C21 1.40(5) 6_557 ?
C21 C25 1.34(12) . ?
C21 C23 1.88(3) . ?
C22 C25 0.56(14) . ?
C22 C23 1.30(8) . ?
C22 C24 1.90(7) . ?
C23 C24 0.709(16) . ?
C23 C25 0.76(8) . ?
C23 C23 1.36(4) 6_557 ?
C23 C25 1.91(5) 6_557 ?
C24 C23 0.709(16) 6_557 ?
C24 C25 1.40(6) 6_557 ?
C24 C25 1.40(6) . ?
C24 C22 1.90(7) 6_557 ?
C25 C23 1.91(5) 6_557 ?
C26 C27 1.68(3) . ?
C27 C28 1.32(3) . ?
C27 C28 2.04(3) 3_566 ?
C28 C28 1.69(6) 3_566 ?
C28 C27 2.04(3) 3_566 ?

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 Zr1 C1 84.8(3) 6_557 . ?
C1 Zr1 C2 62.9(2) 6_557 . ?
C1 Zr1 C2 33.42(19) . . ?
C1 Zr1 C2 33.42(19) 6_557 6_557 ?
C1 Zr1 C2 62.9(2) . 6_557 ?
C2 Zr1 C2 32.6(3) . 6_557 ?
C1 Zr1 C9 114.77(16) 6_557 . ?
C1 Zr1 C9 140.77(16) . . ?
C2 Zr1 C9 124.88(14) . . ?
C2 Zr1 C9 115.07(14) 6_557 . ?
C1 Zr1 C9 140.77(16) 6_557 6_557 ?
C1 Zr1 C9 114.77(16) . 6_557 ?
C2 Zr1 C9 115.07(14) . 6_557 ?
C2 Zr1 C9 124.88(14) 6_557 6_557 ?
C9 Zr1 C9 30.568(7) . 6_557 ?
C1 Zr1 C11 96.02(16) 6_557 . ?
C1 Zr1 C11 96.02(16) . . ?
C2 Zr1 C11 74.43(14) . . ?
C2 Zr1 C11 74.43(14) 6_557 . ?
C9 Zr1 C11 50.519(12) . . ?
C9 Zr1 C11 50.518(12) 6_557 . ?
C1 Zr1 C8 109.6(3) 6_557 6_557 ?
C1 Zr1 C8 132.4(2) . 6_557 ?
C2 Zr1 C8 160.0(3) . 6_557 ?
C2 Zr1 C8 143.0(3) 6_557 6_557 ?
C9 Zr1 C8 75.1(2) . 6_557 ?
C9 Zr1 C8 82.8(2) 6_557 6_557 ?
C11 Zr1 C8 125.6(2) . 6_557 ?
C1 Zr1 C8 132.4(2) 6_557 . ?
C1 Zr1 C8 109.6(3) . . ?
C2 Zr1 C8 143.0(3) . . ?
C2 Zr1 C8 160.0(3) 6_557 . ?
C9 Zr1 C8 82.8(2) . . ?
C9 Zr1 C8 75.1(2) 6_557 . ?
C11 Zr1 C8 125.6(2) . . ?
C8 Zr1 C8 29.0(5) 6_557 . ?
C1 Zr1 C10 88.10(16) 6_557 . ?
C1 Zr1 C10 125.42(16) . . ?
C2 Zr1 C10 97.45(14) . . ?
C2 Zr1 C10 82.79(14) 6_557 . ?
C9 Zr1 C10 32.284(7) . . ?
C9 Zr1 C10 52.703(12) 6_557 . ?
C11 Zr1 C10 31.270(7) . . ?
C8 Zr1 C10 100.87(19) 6_557 . ?
C8 Zr1 C10 114.6(2) . . ?
C1 Zr1 C10 125.42(16) 6_557 6_557 ?
C1 Zr1 C10 88.09(16) . 6_557 ?
C2 Zr1 C10 82.78(14) . 6_557 ?
C2 Zr1 C10 97.45(14) 6_557 6_557 ?
C9 Zr1 C10 52.705(12) . 6_557 ?
C9 Zr1 C10 32.283(7) 6_557 6_557 ?
C11 Zr1 C10 31.270(7) . 6_557 ?
C8 Zr1 C10 114.6(2) 6_557 6_557 ?
C8 Zr1 C10 100.87(19) . 6_557 ?
C10 Zr1 C10 54.033(12) . 6_557 ?
C1 Zr1 C7 117.5(3) 6_557 . ?
C1 Zr1 C7 82.7(3) . . ?
C2 Zr1 C7 114.9(3) . . ?
C2 Zr1 C7 131.8(3) 6_557 . ?
C9 Zr1 C7 112.9(3) . . ?
C9 Zr1 C7 99.2(3) 6_557 . ?
C11 Zr1 C7 146.0(3) . . ?
C8 Zr1 C7 50.0(3) 6_557 . ?
C8 Zr1 C7 30.5(3) . . ?
C10 Zr1 C7 145.0(3) . . ?
C10 Zr1 C7 115.0(3) 6_557 . ?
C12 Zr2 C12 83.7(5) 6_557 . ?
C12 Zr2 C13 62.9(4) 6_557 . ?
C12 Zr2 C13 34.1(3) . . ?
C12 Zr2 C13 34.1(3) 6_557 6_557 ?
C12 Zr2 C13 62.9(4) . 6_557 ?
C13 Zr2 C13 32.3(5) . 6_557 ?
C12 Zr2 C20 130.6(4) 6_557 . ?
C12 Zr2 C20 130.6(4) . . ?
C13 Zr2 C20 123.3(6) . . ?
C13 Zr2 C20 123.3(6) 6_557 . ?
C12 Zr2 C19 107.9(4) 6_557 . ?
C12 Zr2 C19 131.5(3) . . ?
C13 Zr2 C19 159.4(3) . . ?
C13 Zr2 C19 142.0(4) 6_557 . ?
C20 Zr2 C19 77.1(6) . . ?
C12 Zr2 C19 131.5(3) 6_557 6_557 ?
C12 Zr2 C19 107.9(4) . 6_557 ?
C13 Zr2 C19 142.0(4) . 6_557 ?
C13 Zr2 C19 159.4(3) 6_557 6_557 ?
C20 Zr2 C19 77.1(6) . 6_557 ?
C19 Zr2 C19 30.8(5) . 6_557 ?
C12 Zr2 C18 80.5(4) 6_557 . ?
C12 Zr2 C18 114.7(4) . . ?
C13 Zr2 C18 129.9(4) . . ?
C13 Zr2 C18 113.5(4) 6_557 . ?
C20 Zr2 C18 106.3(6) . . ?
C19 Zr2 C18 31.3(3) . . ?
C19 Zr2 C18 51.5(3) 6_557 . ?
C12 Zr2 C18 114.7(4) 6_557 6_557 ?
C12 Zr2 C18 80.5(4) . 6_557 ?
C13 Zr2 C18 113.5(4) . 6_557 ?
C13 Zr2 C18 129.9(4) 6_557 6_557 ?
C20 Zr2 C18 106.3(6) . 6_557 ?
C19 Zr2 C18 51.5(3) . 6_557 ?
C19 Zr2 C18 31.3(3) 6_557 6_557 ?
C18 Zr2 C18 51.8(5) . 6_557 ?
C12 Zr2 C17 85.6(3) 6_557 . ?
C12 Zr2 C17 85.6(3) . . ?
C13 Zr2 C17 109.3(4) . . ?
C13 Zr2 C17 109.3(4) 6_557 . ?
C20 Zr2 C17 125.0(6) . . ?
C19 Zr2 C17 50.2(4) . . ?
C19 Zr2 C17 50.2(4) 6_557 . ?
C18 Zr2 C17 30.6(3) . . ?
C18 Zr2 C17 30.6(3) 6_557 . ?
C12 Zr2 C24 96.4(6) 6_557 . ?
C12 Zr2 C24 96.4(6) . . ?
C13 Zr2 C24 73.2(7) . . ?
C13 Zr2 C24 73.2(7) 6_557 . ?
C20 Zr2 C24 52.3(9) . . ?
C19 Zr2 C24 127.2(7) . . ?
C19 Zr2 C24 127.2(7) 6_557 . ?
C18 Zr2 C24 148.0(5) . . ?
C18 Zr2 C24 148.0(5) 6_557 . ?
C17 Zr2 C24 177.3(8) . . ?
C12 Zr2 C21 115.0(5) 6_557 . ?
C12 Zr2 C21 142.6(6) . . ?
C13 Zr2 C21 124.6(6) . . ?
C13 Zr2 C21 114.4(5) 6_557 . ?
C20 Zr2 C21 16.4(5) . . ?
C19 Zr2 C21 75.7(6) . . ?
C19 Zr2 C21 84.3(6) 6_557 . ?
C18 Zr2 C21 100.7(7) . . ?
C18 Zr2 C21 115.4(6) 6_557 . ?
C17 Zr2 C21 126.0(6) . . ?
C24 Zr2 C21 51.5(9) . . ?
C3 Si1 C5 107.2(5) . . ?
C3 Si1 C1 110.3(4) . . ?
C5 Si1 C1 112.1(3) . . ?
C3 Si1 C4 108.7(8) . . ?
C5 Si1 C4 108.6(5) . . ?
C1 Si1 C4 109.8(4) . . ?
C16 Si18 C12 113.2(5) . . ?
C16 Si18 C15 108.2(7) . . ?
C12 Si18 C15 111.1(6) . . ?
C16 Si18 C14 103.7(13) . . ?
C12 Si18 C14 110.5(7) . . ?
C15 Si18 C14 109.9(10) . . ?
C2 C1 Si1 120.2(5) . . ?
C2 C1 Zr1 79.2(4) . . ?
Si1 C1 Zr1 136.7(3) . . ?
C2 C1 H1 105.4 . . ?
Si1 C1 H1 105.4 . . ?
Zr1 C1 H1 105.4 . . ?
C2 C2 C1 129.0(4) 6_557 . ?
C2 C2 Zr1 73.69(13) 6_557 . ?
C1 C2 Zr1 67.4(3) . . ?
C2 C2 H2 112.2 6_557 . ?
C1 C2 H2 112.2 . . ?
Zr1 C2 H2 112.2 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C7 104.9(10) 6_557 . ?
C7 C6 Zr1 74.0(5) 6_557 . ?
C7 C6 Zr1 74.0(5) . . ?
C7 C6 H6 127.5 6_557 . ?
C7 C6 H6 127.5 . . ?
Zr1 C6 H6 117.0 . . ?
C8 C7 C6 106.7(8) . . ?
C8 C7 Zr1 74.3(4) . . ?
C6 C7 Zr1 74.1(5) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
Zr1 C7 H7 117.1 . . ?
C8 C8 C7 110.8(6) 6_557 . ?
C8 C8 Zr1 75.5(2) 6_557 . ?
C7 C8 Zr1 75.2(4) . . ?
C8 C8 H8 124.6 6_557 . ?
C7 C8 H8 124.6 . . ?
Zr1 C8 H8 116.5 . . ?
C9 C9 C10 110.647(1) 6_557 . ?
C9 C9 Zr1 74.718(4) 6_557 . ?
C10 C9 Zr1 75.374(13) . . ?
C9 C9 H9 124.7 6_557 . ?
C10 C9 H9 124.7 . . ?
Zr1 C9 H9 117.0 . . ?
C11 C10 C9 101.6 . . ?
C11 C10 Zr1 73.763(9) . . ?
C9 C10 Zr1 72.342(13) . . ?
C11 C10 H10 129.2 . . ?
C9 C10 H10 129.2 . . ?
Zr1 C10 H10 117.5 . . ?
C10 C11 C10 115.383(1) . 6_557 ?
C10 C11 Zr1 74.968(7) . . ?
C10 C11 Zr1 74.969(7) 6_557 . ?
C10 C11 H11 122.3 . . ?
C10 C11 H11 122.3 6_557 . ?
Zr1 C11 H11 119.0 . . ?
C13 C12 Si18 117.3(7) . . ?
C13 C12 Zr2 79.8(5) . . ?
Si18 C12 Zr2 136.3(5) . . ?
C13 C12 H12 106.3 . . ?
Si18 C12 H12 106.3 . . ?
Zr2 C12 H12 106.3 . . ?
C13 C13 C12 126.8(5) 6_557 . ?
C13 C13 Zr2 73.8(3) 6_557 . ?
C12 C13 Zr2 66.1(4) . . ?
C13 C13 H13 113.7 6_557 . ?
C12 C13 H13 113.7 . . ?
Zr2 C13 H13 113.7 . . ?
Si18 C14 H14A 109.5 . . ?
Si18 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si18 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si18 C15 H15A 109.5 . . ?
Si18 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si18 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si18 C16 H16A 109.5 . . ?
Si18 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si18 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C18 111.1(14) . 6_557 ?
C18 C17 Zr2 73.7(6) . . ?
C18 C17 Zr2 73.7(6) 6_557 . ?
C18 C17 H17 124.4 . . ?
C18 C17 H17 124.4 6_557 . ?
Zr2 C17 H17 119.7 . . ?
C17 C18 C19 105.9(10) . . ?
C17 C18 Zr2 75.7(6) . . ?
C19 C18 Zr2 74.6(5) . . ?
C17 C18 H18 127.0 . . ?
C19 C18 H18 127.0 . . ?
Zr2 C18 H18 115.2 . . ?
C19 C19 C18 108.5(7) 6_557 . ?
C19 C19 Zr2 74.6(3) 6_557 . ?
C18 C19 Zr2 74.2(5) . . ?
C19 C19 H19 125.8 6_557 . ?
C18 C19 H19 125.8 . . ?
Zr2 C19 H19 117.4 . . ?
C21 C20 C21 156(7) . 6_557 ?
C21 C20 C22 23(4) . . ?
C21 C20 C22 134(5) 6_557 . ?
C21 C20 C22 134(5) . 6_557 ?
C21 C20 C22 23(4) 6_557 6_557 ?
C22 C20 C22 111(5) . 6_557 ?
C21 C20 C25 117(4) . 6_557 ?
C21 C20 C25 40(4) 6_557 6_557 ?
C22 C20 C25 95(2) . 6_557 ?
C22 C20 C25 18(4) 6_557 6_557 ?
C21 C20 C25 40(4) . . ?
C21 C20 C25 117(4) 6_557 . ?
C22 C20 C25 18(4) . . ?
C22 C20 C25 95(2) 6_557 . ?
C25 C20 C25 78(4) 6_557 . ?
C21 C20 Zr2 82(3) . . ?
C21 C20 Zr2 82(3) 6_557 . ?
C22 C20 Zr2 72(2) . . ?
C22 C20 Zr2 72(2) 6_557 . ?
C25 C20 Zr2 72(2) 6_557 . ?
C25 C20 Zr2 72(2) . . ?
C20 C21 C22 143(6) . . ?
C20 C21 C21 12(4) . 6_557 ?
C22 C21 C21 131(4) . 6_557 ?
C20 C21 C25 120(4) . . ?
C22 C21 C25 24(4) . . ?
C21 C21 C25 109(2) 6_557 . ?
C20 C21 C23 101(4) . . ?
C22 C21 C23 42(4) . . ?
C21 C21 C23 89.3(9) 6_557 . ?
C25 C21 C23 19.6(18) . . ?
C20 C21 Zr2 81(4) . . ?
C22 C21 Zr2 80(3) . . ?
C21 C21 Zr2 73.9(5) 6_557 . ?
C25 C21 Zr2 78(3) . . ?
C23 C21 Zr2 69.0(9) . . ?
C25 C22 C21 106(10) . . ?
C25 C22 C23 12(9) . . ?
C21 C22 C23 104(5) . . ?
C25 C22 C20 92(10) . . ?
C21 C22 C20 15(2) . . ?
C23 C22 C20 90(3) . . ?
C25 C22 C24 22(9) . . ?
C21 C22 C24 91(4) . . ?
C23 C22 C24 13.9(18) . . ?
C20 C22 C24 76.0(19) . . ?
C25 C22 Zr2 86(10) . . ?
C21 C22 Zr2 75(3) . . ?
C23 C22 Zr2 74(3) . . ?
C20 C22 Zr2 68.8(17) . . ?
C24 C22 Zr2 66.7(17) . . ?
C24 C23 C25 143(7) . . ?
C24 C23 C23 17(4) . 6_557 ?
C25 C23 C23 126(6) . 6_557 ?
C24 C23 C22 140(6) . . ?
C25 C23 C22 9(6) . . ?
C23 C23 C22 124(3) 6_557 . ?
C24 C23 C25 35(6) . 6_557 ?
C25 C23 C25 108(10) . 6_557 ?
C23 C23 C25 19(3) 6_557 6_557 ?
C22 C23 C25 106(2) . 6_557 ?
C24 C23 C21 107(4) . . ?
C25 C23 C21 36(6) . . ?
C23 C23 C21 90.7(9) 6_557 . ?
C22 C23 C21 34(4) . . ?
C25 C23 C21 72(4) 6_557 . ?
C24 C23 Zr2 80(2) . . ?
C25 C23 Zr2 85(4) . . ?
C23 C23 Zr2 74.5(4) 6_557 . ?
C22 C23 Zr2 76(2) . . ?
C25 C23 Zr2 69.4(16) 6_557 . ?
C21 C23 Zr2 67.6(8) . . ?
C23 C24 C23 147(7) 6_557 . ?
C23 C24 C25 19(4) 6_557 6_557 ?
C23 C24 C25 128(7) . 6_557 ?
C23 C24 C25 128(7) 6_557 . ?
C23 C24 C25 19(4) . . ?
C25 C24 C25 109(10) 6_557 . ?
C23 C24 C22 121(4) 6_557 . ?
C23 C24 C22 26(4) . . ?
C25 C24 C22 102(3) 6_557 . ?
C25 C24 C22 9(5) . . ?
C23 C24 C22 26(4) 6_557 6_557 ?
C23 C24 C22 121(4) . 6_557 ?
C25 C24 C22 8(5) 6_557 6_557 ?
C25 C24 C22 102(3) . 6_557 ?
C22 C24 C22 96(5) . 6_557 ?
C23 C24 Zr2 84(2) 6_557 . ?
C23 C24 Zr2 84(2) . . ?
C25 C24 Zr2 77(3) 6_557 . ?
C25 C24 Zr2 77(3) . . ?
C22 C24 Zr2 69.6(14) . . ?
C22 C24 Zr2 69.6(14) 6_557 . ?
C23 C25 C22 159(10) . . ?
C23 C25 C24 18(2) . . ?
C22 C25 C24 150(10) . . ?
C23 C25 C21 124(6) . . ?
C22 C25 C21 51(10) . . ?
C24 C25 C21 107(4) . . ?
C23 C25 C23 35(3) . 6_557 ?
C22 C25 C23 136(10) . 6_557 ?
C24 C25 C23 17(2) . 6_557 ?
C21 C25 C23 90(3) . 6_557 ?
C23 C25 C20 105(5) . . ?
C22 C25 C20 70(10) . . ?
C24 C25 C20 87(4) . . ?
C21 C25 C20 20.1(14) . . ?
C23 C25 C20 70(2) 6_557 . ?
C23 C25 Zr2 78(4) . . ?
C22 C25 Zr2 81(10) . . ?
C24 C25 Zr2 71(2) . . ?
C21 C25 Zr2 72(2) . . ?
C23 C25 Zr2 66.9(16) 6_557 . ?
C20 C25 Zr2 67(2) . . ?
C28 C27 C26 118(2) . . ?
C28 C27 C28 56(2) . 3_566 ?
C26 C27 C28 73.0(17) . 3_566 ?
C27 C28 C28 84(3) . 3_566 ?
C27 C28 C27 124(2) . 3_566 ?
C28 C28 C27 40.0(12) 3_566 3_566 ?

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
C3 Si1 C1 C2 36.9(8) . . . . ?
C5 Si1 C1 C2 156.3(5) . . . . ?
C4 Si1 C1 C2 -82.8(8) . . . . ?
C3 Si1 C1 Zr1 -70.6(8) . . . . ?
C5 Si1 C1 Zr1 48.8(6) . . . . ?
C4 Si1 C1 Zr1 169.7(7) . . . . ?
C1 Zr1 C1 C2 46.1(4) 6_557 . . . ?
C2 Zr1 C1 C2 19.6(3) 6_557 . . . ?
C9 Zr1 C1 C2 -77.6(4) . . . . ?
C9 Zr1 C1 C2 -98.5(4) 6_557 . . . ?
C11 Zr1 C1 C2 -49.5(4) . . . . ?
C8 Zr1 C1 C2 158.0(5) 6_557 . . . ?
C8 Zr1 C1 C2 179.4(4) . . . . ?
C10 Zr1 C1 C2 -37.9(4) . . . . ?
C10 Zr1 C1 C2 -79.8(4) 6_557 . . . ?
C7 Zr1 C1 C2 164.7(5) . . . . ?
C1 Zr1 C1 Si1 169.0(3) 6_557 . . . ?
C2 Zr1 C1 Si1 122.9(7) . . . . ?
C2 Zr1 C1 Si1 142.5(5) 6_557 . . . ?
C9 Zr1 C1 Si1 45.3(6) . . . . ?
C9 Zr1 C1 Si1 24.4(5) 6_557 . . . ?
C11 Zr1 C1 Si1 73.5(5) . . . . ?
C8 Zr1 C1 Si1 -79.1(6) 6_557 . . . ?
C8 Zr1 C1 Si1 -57.7(5) . . . . ?
C10 Zr1 C1 Si1 85.0(5) . . . . ?
C10 Zr1 C1 Si1 43.2(4) 6_557 . . . ?
C7 Zr1 C1 Si1 -72.4(5) . . . . ?
Si1 C1 C2 C2 178.52(19) . . . 6_557 ?
Zr1 C1 C2 C2 -43.2(3) . . . 6_557 ?
Si1 C1 C2 Zr1 -138.3(5) . . . . ?
C1 Zr1 C2 C2 20.0(2) 6_557 . . 6_557 ?
C1 Zr1 C2 C2 146.4(3) . . . 6_557 ?
C9 Zr1 C2 C2 -82.49(10) . . . 6_557 ?
C9 Zr1 C2 C2 -116.11(9) 6_557 . . 6_557 ?
C11 Zr1 C2 C2 -85.32(6) . . . 6_557 ?
C8 Zr1 C2 C2 92.3(8) 6_557 . . 6_557 ?
C8 Zr1 C2 C2 145.4(4) . . . 6_557 ?
C10 Zr1 C2 C2 -63.96(4) . . . 6_557 ?
C10 Zr1 C2 C2 -116.11(4) 6_557 . . 6_557 ?
C7 Zr1 C2 C2 129.6(3) . . . 6_557 ?
C1 Zr1 C2 C1 -126.3(5) 6_557 . . . ?
C2 Zr1 C2 C1 -146.4(3) 6_557 . . . ?
C9 Zr1 C2 C1 131.1(3) . . . . ?
C9 Zr1 C2 C1 97.5(4) 6_557 . . . ?
C11 Zr1 C2 C1 128.3(4) . . . . ?
C8 Zr1 C2 C1 -54.1(10) 6_557 . . . ?
C8 Zr1 C2 C1 -1.0(6) . . . . ?
C10 Zr1 C2 C1 149.7(4) . . . . ?
C10 Zr1 C2 C1 97.5(4) 6_557 . . . ?
C7 Zr1 C2 C1 -16.8(5) . . . . ?
C1 Zr1 C6 C7 -81.9(5) 6_557 . . 6_557 ?
C1 Zr1 C6 C7 -166.9(5) . . . 6_557 ?
C2 Zr1 C6 C7 -141.7(5) . . . 6_557 ?
C2 Zr1 C6 C7 -107.1(5) 6_557 . . 6_557 ?
C9 Zr1 C6 C7 36.5(5) . . . 6_557 ?
C9 Zr1 C6 C7 74.7(5) 6_557 . . 6_557 ?
C11 Zr1 C6 C7 55.6(5) . . . 6_557 ?
C8 Zr1 C6 C7 36.8(5) 6_557 . . 6_557 ?
C8 Zr1 C6 C7 74.4(6) . . . 6_557 ?
C10 Zr1 C6 C7 -0.8(7) . . . 6_557 ?
C10 Zr1 C6 C7 112.0(4) 6_557 . . 6_557 ?
C7 Zr1 C6 C7 111.2(10) . . . 6_557 ?
C1 Zr1 C6 C7 166.9(5) 6_557 . . . ?
C1 Zr1 C6 C7 81.9(5) . . . . ?
C2 Zr1 C6 C7 107.1(5) . . . . ?
C2 Zr1 C6 C7 141.7(5) 6_557 . . . ?
C9 Zr1 C6 C7 -74.7(5) . . . . ?
C9 Zr1 C6 C7 -36.5(5) 6_557 . . . ?
C11 Zr1 C6 C7 -55.6(5) . . . . ?
C8 Zr1 C6 C7 -74.4(6) 6_557 . . . ?
C8 Zr1 C6 C7 -36.8(5) . . . . ?
C10 Zr1 C6 C7 -112.0(4) . . . . ?
C10 Zr1 C6 C7 0.8(7) 6_557 . . . ?
C7 C6 C7 C8 -0.3(10) 6_557 . . . ?
Zr1 C6 C7 C8 67.8(5) . . . . ?
C7 C6 C7 Zr1 -68.0(6) 6_557 . . . ?
C1 Zr1 C7 C8 -127.8(6) 6_557 . . . ?
C1 Zr1 C7 C8 152.0(6) . . . . ?
C2 Zr1 C7 C8 161.2(6) . . . . ?
C2 Zr1 C7 C8 -164.9(5) 6_557 . . . ?
C9 Zr1 C7 C8 9.4(7) . . . . ?
C9 Zr1 C7 C8 37.9(6) 6_557 . . . ?
C11 Zr1 C7 C8 62.0(7) . . . . ?
C8 Zr1 C7 C8 -34.5(7) 6_557 . . . ?
C10 Zr1 C7 C8 5.1(9) . . . . ?
C10 Zr1 C7 C8 67.5(6) 6_557 . . . ?
C1 Zr1 C7 C6 -14.8(6) 6_557 . . . ?
C1 Zr1 C7 C6 -95.1(5) . . . . ?
C2 Zr1 C7 C6 -85.8(5) . . . . ?
C2 Zr1 C7 C6 -52.0(6) 6_557 . . . ?
C9 Zr1 C7 C6 122.4(5) . . . . ?
C9 Zr1 C7 C6 150.9(5) 6_557 . . . ?
C11 Zr1 C7 C6 175.0(3) . . . . ?
C8 Zr1 C7 C6 78.5(6) 6_557 . . . ?
C8 Zr1 C7 C6 113.0(8) . . . . ?
C10 Zr1 C7 C6 118.1(5) . . . . ?
C10 Zr1 C7 C6 -179.5(4) 6_557 . . . ?
C6 C7 C8 C8 0.2(6) . . . 6_557 ?
Zr1 C7 C8 C8 67.8(2) . . . 6_557 ?
C6 C7 C8 Zr1 -67.6(5) . . . . ?
C1 Zr1 C8 C8 -45.0(3) 6_557 . . 6_557 ?
C1 Zr1 C8 C8 -146.3(2) . . . 6_557 ?
C2 Zr1 C8 C8 -145.7(4) . . . 6_557 ?
C2 Zr1 C8 C8 -82.1(8) 6_557 . . 6_557 ?
C9 Zr1 C8 C8 72.10(6) . . . 6_557 ?
C9 Zr1 C8 C8 102.28(7) 6_557 . . 6_557 ?
C11 Zr1 C8 C8 100.7(2) . . . 6_557 ?
C10 Zr1 C8 C8 66.58(11) . . . 6_557 ?
C10 Zr1 C8 C8 121.84(10) 6_557 . . 6_557 ?
C7 Zr1 C8 C8 -116.6(6) . . . 6_557 ?
C1 Zr1 C8 C7 71.6(8) 6_557 . . . ?
C1 Zr1 C8 C7 -29.7(7) . . . . ?
C2 Zr1 C8 C7 -29.1(8) . . . . ?
C2 Zr1 C8 C7 34.5(12) 6_557 . . . ?
C9 Zr1 C8 C7 -171.3(6) . . . . ?
C9 Zr1 C8 C7 -141.1(7) 6_557 . . . ?
C11 Zr1 C8 C7 -142.7(5) . . . . ?
C8 Zr1 C8 C7 116.6(6) 6_557 . . . ?
C10 Zr1 C8 C7 -176.8(5) . . . . ?
C10 Zr1 C8 C7 -121.5(6) 6_557 . . . ?
C1 Zr1 C9 C9 -153.66(16) 6_557 . . 6_557 ?
C1 Zr1 C9 C9 -39.6(2) . . . 6_557 ?
C2 Zr1 C9 C9 -80.53(17) . . . 6_557 ?
C2 Zr1 C9 C9 -116.70(15) 6_557 . . 6_557 ?
C11 Zr1 C9 C9 -76.988(3) . . . 6_557 ?
C8 Zr1 C9 C9 101.3(3) 6_557 . . 6_557 ?
C8 Zr1 C9 C9 72.7(2) . . . 6_557 ?
C10 Zr1 C9 C9 -116.685(6) . . . 6_557 ?
C10 Zr1 C9 C9 -36.860(2) 6_557 . . 6_557 ?
C7 Zr1 C9 C9 67.9(2) . . . 6_557 ?
C1 Zr1 C9 C10 -36.98(16) 6_557 . . . ?
C1 Zr1 C9 C10 77.1(2) . . . . ?
C2 Zr1 C9 C10 36.15(17) . . . . ?
C2 Zr1 C9 C10 -0.01(15) 6_557 . . . ?
C9 Zr1 C9 C10 116.685(6) 6_557 . . . ?
C11 Zr1 C9 C10 39.696(3) . . . . ?
C8 Zr1 C9 C10 -142.0(3) 6_557 . . . ?
C8 Zr1 C9 C10 -170.6(2) . . . . ?
C10 Zr1 C9 C10 79.825(7) 6_557 . . . ?
C7 Zr1 C9 C10 -175.4(2) . . . . ?
C9 C9 C10 C11 -1.5 6_557 . . . ?
Zr1 C9 C10 C11 -68.587(7) . . . . ?
C9 C9 C10 Zr1 67.081(7) 6_557 . . . ?
C1 Zr1 C10 C11 -104.89(14) 6_557 . . . ?
C1 Zr1 C10 C11 -22.59(18) . . . . ?
C2 Zr1 C10 C11 -42.54(14) . . . . ?
C2 Zr1 C10 C11 -71.77(14) 6_557 . . . ?
C9 Zr1 C10 C11 108.241(4) . . . . ?
C9 Zr1 C10 C11 73.407(4) 6_557 . . . ?
C8 Zr1 C10 C11 145.5(3) 6_557 . . . ?
C8 Zr1 C10 C11 118.5(2) . . . . ?
C10 Zr1 C10 C11 32.900(4) 6_557 . . . ?
C7 Zr1 C10 C11 115.7(4) . . . . ?
C1 Zr1 C10 C9 146.87(14) 6_557 . . . ?
C1 Zr1 C10 C9 -130.83(18) . . . . ?
C2 Zr1 C10 C9 -150.78(14) . . . . ?
C2 Zr1 C10 C9 179.99(14) 6_557 . . . ?
C9 Zr1 C10 C9 -34.834(4) 6_557 . . . ?
C11 Zr1 C10 C9 -108.241(4) . . . . ?
C8 Zr1 C10 C9 37.3(3) 6_557 . . . ?
C8 Zr1 C10 C9 10.3(2) . . . . ?
C10 Zr1 C10 C9 -75.341(6) 6_557 . . . ?
C7 Zr1 C10 C9 7.5(4) . . . . ?
C9 C10 C11 C10 2.6 . . . 6_557 ?
Zr1 C10 C11 C10 -64.872(12) . . . 6_557 ?
C9 C10 C11 Zr1 67.513(12) . . . . ?
C1 Zr1 C11 C10 76.23(14) 6_557 . . . ?
C1 Zr1 C11 C10 161.65(14) . . . . ?
C2 Zr1 C11 C10 135.89(14) . . . . ?
C2 Zr1 C11 C10 101.99(14) 6_557 . . . ?
C9 Zr1 C11 C10 -41.089(1) . . . . ?
C9 Zr1 C11 C10 -81.030(6) 6_557 . . . ?
C8 Zr1 C11 C10 -43.1(3) 6_557 . . . ?
C8 Zr1 C11 C10 -79.0(3) . . . . ?
C10 Zr1 C11 C10 -122.120(6) 6_557 . . . ?
C7 Zr1 C11 C10 -112.4(4) . . . . ?
C1 Zr1 C11 C10 -161.65(14) 6_557 . . 6_557 ?
C1 Zr1 C11 C10 -76.23(14) . . . 6_557 ?
C2 Zr1 C11 C10 -101.99(14) . . . 6_557 ?
C2 Zr1 C11 C10 -135.89(14) 6_557 . . 6_557 ?
C9 Zr1 C11 C10 81.031(6) . . . 6_557 ?
C9 Zr1 C11 C10 41.1 6_557 . . 6_557 ?
C8 Zr1 C11 C10 79.0(3) 6_557 . . 6_557 ?
C8 Zr1 C11 C10 43.1(3) . . . 6_557 ?
C10 Zr1 C11 C10 122.120(7) . . . 6_557 ?
C7 Zr1 C11 C10 9.7(4) . . . 6_557 ?
C16 Si18 C12 C13 -142.9(10) . . . . ?
C15 Si18 C12 C13 95.2(8) . . . . ?
C14 Si18 C12 C13 -27.1(14) . . . . ?
C16 Si18 C12 Zr2 -38.4(12) . . . . ?
C15 Si18 C12 Zr2 -160.3(7) . . . . ?
C14 Si18 C12 Zr2 77.5(14) . . . . ?
C12 Zr2 C12 C13 -49.0(6) 6_557 . . . ?
C13 Zr2 C12 C13 -20.6(5) 6_557 . . . ?
C20 Zr2 C12 C13 91.3(9) . . . . ?
C19 Zr2 C12 C13 -157.4(6) . . . . ?
C19 Zr2 C12 C13 179.4(5) 6_557 . . . ?
C18 Zr2 C12 C13 -125.5(6) . . . . ?
C18 Zr2 C12 C13 -165.4(6) 6_557 . . . ?
C17 Zr2 C12 C13 -135.0(6) . . . . ?
C24 Zr2 C12 C13 46.8(7) . . . . ?
C21 Zr2 C12 C13 74.8(10) . . . . ?
C12 Zr2 C12 Si18 -168.0(5) 6_557 . . . ?
C13 Zr2 C12 Si18 -119.0(10) . . . . ?
C13 Zr2 C12 Si18 -139.6(8) 6_557 . . . ?
C20 Zr2 C12 Si18 -27.7(11) . . . . ?
C19 Zr2 C12 Si18 83.6(8) . . . . ?
C19 Zr2 C12 Si18 60.4(8) 6_557 . . . ?
C18 Zr2 C12 Si18 115.5(7) . . . . ?
C18 Zr2 C12 Si18 75.6(8) 6_557 . . . ?
C17 Zr2 C12 Si18 106.0(7) . . . . ?
C24 Zr2 C12 Si18 -72.2(9) . . . . ?
C21 Zr2 C12 Si18 -44.2(13) . . . . ?
Si18 C12 C13 C13 -178.2(2) . . . 6_557 ?
Zr2 C12 C13 C13 44.6(4) . . . 6_557 ?
Si18 C12 C13 Zr2 137.2(6) . . . . ?
C12 Zr2 C13 C13 -21.6(3) 6_557 . . 6_557 ?
C12 Zr2 C13 C13 -144.2(5) . . . 6_557 ?
C20 Zr2 C13 C13 101.0(3) . . . 6_557 ?
C19 Zr2 C13 C13 -89.1(10) . . . 6_557 ?
C19 Zr2 C13 C13 -145.2(5) 6_557 . . 6_557 ?
C18 Zr2 C13 C13 -69.5(4) . . . 6_557 ?
C18 Zr2 C13 C13 -128.5(4) 6_557 . . 6_557 ?
C17 Zr2 C13 C13 -95.84(14) . . . 6_557 ?
C24 Zr2 C13 C13 85.0(2) . . . 6_557 ?
C21 Zr2 C13 C13 81.3(6) . . . 6_557 ?
C12 Zr2 C13 C12 122.5(7) 6_557 . . . ?
C13 Zr2 C13 C12 144.2(5) 6_557 . . . ?
C20 Zr2 C13 C12 -114.8(5) . . . . ?
C19 Zr2 C13 C12 55.1(13) . . . . ?
C19 Zr2 C13 C12 -1.0(8) 6_557 . . . ?
C18 Zr2 C13 C12 74.7(7) . . . . ?
C18 Zr2 C13 C12 15.7(7) 6_557 . . . ?
C17 Zr2 C13 C12 48.3(6) . . . . ?
C24 Zr2 C13 C12 -130.8(6) . . . . ?
C21 Zr2 C13 C12 -134.5(7) . . . . ?
C12 Zr2 C17 C18 78.8(8) 6_557 . . . ?
C12 Zr2 C17 C18 162.8(8) . . . . ?
C13 Zr2 C17 C18 137.9(8) . . . . ?
C13 Zr2 C17 C18 103.6(8) 6_557 . . . ?
C20 Zr2 C17 C18 -59.2(8) . . . . ?
C19 Zr2 C17 C18 -39.0(7) . . . . ?
C19 Zr2 C17 C18 -79.5(9) 6_557 . . . ?
C18 Zr2 C17 C18 -118.4(15) 6_557 . . . ?
C24 Zr2 C17 C18 -59.2(8) . . . . ?
C21 Zr2 C17 C18 -39.1(10) . . . . ?
C12 Zr2 C17 C18 -162.8(8) 6_557 . . 6_557 ?
C12 Zr2 C17 C18 -78.8(8) . . . 6_557 ?
C13 Zr2 C17 C18 -103.6(8) . . . 6_557 ?
C13 Zr2 C17 C18 -137.9(8) 6_557 . . 6_557 ?
C20 Zr2 C17 C18 59.2(8) . . . 6_557 ?
C19 Zr2 C17 C18 79.5(9) . . . 6_557 ?
C19 Zr2 C17 C18 39.0(7) 6_557 . . 6_557 ?
C18 Zr2 C17 C18 118.4(15) . . . 6_557 ?
C24 Zr2 C17 C18 59.2(8) . . . 6_557 ?
C21 Zr2 C17 C18 79.3(9) . . . 6_557 ?
C18 C17 C18 C19 4.2(15) 6_557 . . . ?
Zr2 C17 C18 C19 69.0(6) . . . . ?
C18 C17 C18 Zr2 -64.8(9) 6_557 . . . ?
C12 Zr2 C18 C17 -97.4(8) 6_557 . . . ?
C12 Zr2 C18 C17 -18.9(9) . . . . ?
C13 Zr2 C18 C17 -55.5(9) . . . . ?
C13 Zr2 C18 C17 -88.6(8) 6_557 . . . ?
C20 Zr2 C18 C17 132.8(8) . . . . ?
C19 Zr2 C18 C17 111.3(10) . . . . ?
C19 Zr2 C18 C17 74.9(8) 6_557 . . . ?
C18 Zr2 C18 C17 34.7(9) 6_557 . . . ?
C24 Zr2 C18 C17 175.6(13) . . . . ?
C21 Zr2 C18 C17 148.7(9) . . . . ?
C12 Zr2 C18 C19 151.2(7) 6_557 . . . ?
C12 Zr2 C18 C19 -130.3(7) . . . . ?
C13 Zr2 C18 C19 -166.8(6) . . . . ?
C13 Zr2 C18 C19 160.1(6) 6_557 . . . ?
C20 Zr2 C18 C19 21.5(8) . . . . ?
C19 Zr2 C18 C19 -36.5(7) 6_557 . . . ?
C18 Zr2 C18 C19 -76.7(7) 6_557 . . . ?
C17 Zr2 C18 C19 -111.3(10) . . . . ?
C24 Zr2 C18 C19 64.3(14) . . . . ?
C21 Zr2 C18 C19 37.3(8) . . . . ?
C17 C18 C19 C19 -2.5(9) . . . 6_557 ?
Zr2 C18 C19 C19 67.3(2) . . . 6_557 ?
C17 C18 C19 Zr2 -69.8(7) . . . . ?
C12 Zr2 C19 C19 -144.7(3) 6_557 . . 6_557 ?
C12 Zr2 C19 C19 -47.2(4) . . . 6_557 ?
C13 Zr2 C19 C19 -85.0(10) . . . 6_557 ?
C13 Zr2 C19 C19 -145.3(5) 6_557 . . 6_557 ?
C20 Zr2 C19 C19 86.36(18) . . . 6_557 ?
C18 Zr2 C19 C19 -114.8(7) . . . 6_557 ?
C18 Zr2 C19 C19 -37.0(4) 6_557 . . 6_557 ?
C17 Zr2 C19 C19 -76.7(3) . . . 6_557 ?
C24 Zr2 C19 C19 102.1(4) . . . 6_557 ?
C21 Zr2 C19 C19 103.1(5) . . . 6_557 ?
C12 Zr2 C19 C18 -29.9(7) 6_557 . . . ?
C12 Zr2 C19 C18 67.6(9) . . . . ?
C13 Zr2 C19 C18 29.8(14) . . . . ?
C13 Zr2 C19 C18 -30.5(9) 6_557 . . . ?
C20 Zr2 C19 C18 -158.8(7) . . . . ?
C19 Zr2 C19 C18 114.8(7) 6_557 . . . ?
C18 Zr2 C19 C18 77.8(10) 6_557 . . . ?
C17 Zr2 C19 C18 38.1(6) . . . . ?
C24 Zr2 C19 C18 -143.1(7) . . . . ?
C21 Zr2 C19 C18 -142.1(9) . . . . ?
C12 Zr2 C20 C21 -19(4) 6_557 . . . ?
C12 Zr2 C20 C21 -142(3) . . . . ?
C13 Zr2 C20 C21 -100(3) . . . . ?
C13 Zr2 C20 C21 -61(3) 6_557 . . . ?
C19 Zr2 C20 C21 83(3) . . . . ?
C19 Zr2 C20 C21 115(3) 6_557 . . . ?
C18 Zr2 C20 C21 72(3) . . . . ?
C18 Zr2 C20 C21 126(3) 6_557 . . . ?
C17 Zr2 C20 C21 99(3) . . . . ?
C24 Zr2 C20 C21 -81(3) . . . . ?
C12 Zr2 C20 C21 142(3) 6_557 . . 6_557 ?
C12 Zr2 C20 C21 19(4) . . . 6_557 ?
C13 Zr2 C20 C21 61(3) . . . 6_557 ?
C13 Zr2 C20 C21 100(3) 6_557 . . 6_557 ?
C19 Zr2 C20 C21 -115(3) . . . 6_557 ?
C19 Zr2 C20 C21 -83(3) 6_557 . . 6_557 ?
C18 Zr2 C20 C21 -126(3) . . . 6_557 ?
C18 Zr2 C20 C21 -72(3) 6_557 . . 6_557 ?
C17 Zr2 C20 C21 -99(3) . . . 6_557 ?
C24 Zr2 C20 C21 81(3) . . . 6_557 ?
C21 Zr2 C20 C21 162(7) . . . 6_557 ?
C12 Zr2 C20 C22 1(3) 6_557 . . . ?
C12 Zr2 C20 C22 -122(2) . . . . ?
C13 Zr2 C20 C22 -80(2) . . . . ?
C13 Zr2 C20 C22 -41(2) 6_557 . . . ?
C19 Zr2 C20 C22 104(2) . . . . ?
C19 Zr2 C20 C22 136(2) 6_557 . . . ?
C18 Zr2 C20 C22 93(2) . . . . ?
C18 Zr2 C20 C22 147(2) 6_557 . . . ?
C17 Zr2 C20 C22 120(2) . . . . ?
C24 Zr2 C20 C22 -60(2) . . . . ?
C21 Zr2 C20 C22 21(4) . . . . ?
C12 Zr2 C20 C22 122(2) 6_557 . . 6_557 ?
C12 Zr2 C20 C22 -1(3) . . . 6_557 ?
C13 Zr2 C20 C22 41(2) . . . 6_557 ?
C13 Zr2 C20 C22 80(2) 6_557 . . 6_557 ?
C19 Zr2 C20 C22 -136(2) . . . 6_557 ?
C19 Zr2 C20 C22 -104(2) 6_557 . . 6_557 ?
C18 Zr2 C20 C22 -147(2) . . . 6_557 ?
C18 Zr2 C20 C22 -93(2) 6_557 . . 6_557 ?
C17 Zr2 C20 C22 -120(2) . . . 6_557 ?
C24 Zr2 C20 C22 60(2) . . . 6_557 ?
C21 Zr2 C20 C22 141(5) . . . 6_557 ?
C12 Zr2 C20 C25 102.9(19) 6_557 . . 6_557 ?
C12 Zr2 C20 C25 -20(2) . . . 6_557 ?
C13 Zr2 C20 C25 22(2) . . . 6_557 ?
C13 Zr2 C20 C25 60.8(19) 6_557 . . 6_557 ?
C19 Zr2 C20 C25 -155(2) . . . 6_557 ?
C19 Zr2 C20 C25 -122.8(19) 6_557 . . 6_557 ?
C18 Zr2 C20 C25 -165.8(19) . . . 6_557 ?
C18 Zr2 C20 C25 -112(2) 6_557 . . 6_557 ?
C17 Zr2 C20 C25 -138.7(19) . . . 6_557 ?
C24 Zr2 C20 C25 41.3(19) . . . 6_557 ?
C21 Zr2 C20 C25 122(4) . . . 6_557 ?
C12 Zr2 C20 C25 20(2) 6_557 . . . ?
C12 Zr2 C20 C25 -102.9(19) . . . . ?
C13 Zr2 C20 C25 -60.8(19) . . . . ?
C13 Zr2 C20 C25 -22(2) 6_557 . . . ?
C19 Zr2 C20 C25 122.8(19) . . . . ?
C19 Zr2 C20 C25 155(2) 6_557 . . . ?
C18 Zr2 C20 C25 112(2) . . . . ?
C18 Zr2 C20 C25 165.8(19) 6_557 . . . ?
C17 Zr2 C20 C25 138.7(19) . . . . ?
C24 Zr2 C20 C25 -41.3(19) . . . . ?
C21 Zr2 C20 C25 39(4) . . . . ?
C21 C20 C21 C22 10(21) 6_557 . . . ?
C22 C20 C21 C22 5(10) 6_557 . . . ?
C25 C20 C21 C22 -4(10) 6_557 . . . ?
C25 C20 C21 C22 -9(7) . . . . ?
Zr2 C20 C21 C22 61(7) . . . . ?
C22 C20 C21 C21 -10(21) . . . 6_557 ?
C22 C20 C21 C21 -6(11) 6_557 . . 6_557 ?
C25 C20 C21 C21 -14(13) 6_557 . . 6_557 ?
C25 C20 C21 C21 -20(18) . . . 6_557 ?
Zr2 C20 C21 C21 51(15) . . . 6_557 ?
C21 C20 C21 C25 20(18) 6_557 . . . ?
C22 C20 C21 C25 9(7) . . . . ?
C22 C20 C21 C25 14(8) 6_557 . . . ?
C25 C20 C21 C25 6(5) 6_557 . . . ?
Zr2 C20 C21 C25 70(4) . . . . ?
C21 C20 C21 C23 16(16) 6_557 . . . ?
C22 C20 C21 C23 5(6) . . . . ?
C22 C20 C21 C23 10(5) 6_557 . . . ?
C25 C20 C21 C23 2(4) 6_557 . . . ?
C25 C20 C21 C23 -4(3) . . . . ?
Zr2 C20 C21 C23 66.5(13) . . . . ?
C21 C20 C21 Zr2 -51(15) 6_557 . . . ?
C22 C20 C21 Zr2 -61(7) . . . . ?
C22 C20 C21 Zr2 -56(4) 6_557 . . . ?
C25 C20 C21 Zr2 -65(3) 6_557 . . . ?
C25 C20 C21 Zr2 -70(4) . . . . ?
C12 Zr2 C21 C20 164(3) 6_557 . . . ?
C12 Zr2 C21 C20 50(4) . . . . ?
C13 Zr2 C21 C20 91(3) . . . . ?
C13 Zr2 C21 C20 126(3) 6_557 . . . ?
C19 Zr2 C21 C20 -93(3) . . . . ?
C19 Zr2 C21 C20 -63(3) 6_557 . . . ?
C18 Zr2 C21 C20 -112(3) . . . . ?
C18 Zr2 C21 C20 -59(3) 6_557 . . . ?
C17 Zr2 C21 C20 -93(3) . . . . ?
C24 Zr2 C21 C20 86(3) . . . . ?
C12 Zr2 C21 C22 17(3) 6_557 . . . ?
C12 Zr2 C21 C22 -98(3) . . . . ?
C13 Zr2 C21 C22 -57(3) . . . . ?
C13 Zr2 C21 C22 -21(3) 6_557 . . . ?
C20 Zr2 C21 C22 -147(5) . . . . ?
C19 Zr2 C21 C22 120(3) . . . . ?
C19 Zr2 C21 C22 150(3) 6_557 . . . ?
C18 Zr2 C21 C22 101(3) . . . . ?
C18 Zr2 C21 C22 154(3) 6_557 . . . ?
C17 Zr2 C21 C22 120(3) . . . . ?
C24 Zr2 C21 C22 -61(3) . . . . ?
C12 Zr2 C21 C21 154.4(5) 6_557 . . 6_557 ?
C12 Zr2 C21 C21 40.1(7) . . . 6_557 ?
C13 Zr2 C21 C21 81.2(5) . . . 6_557 ?
C13 Zr2 C21 C21 116.7(4) 6_557 . . 6_557 ?
C20 Zr2 C21 C21 -10(3) . . . 6_557 ?
C19 Zr2 C21 C21 -102.2(3) . . . 6_557 ?
C19 Zr2 C21 C21 -72.1(3) 6_557 . . 6_557 ?
C18 Zr2 C21 C21 -121.2(3) . . . 6_557 ?
C18 Zr2 C21 C21 -68.5(3) 6_557 . . 6_557 ?
C17 Zr2 C21 C21 -102.1(4) . . . 6_557 ?
C24 Zr2 C21 C21 76.7(5) . . . 6_557 ?
C12 Zr2 C21 C25 40(2) 6_557 . . . ?
C12 Zr2 C21 C25 -74(2) . . . . ?
C13 Zr2 C21 C25 -33(2) . . . . ?
C13 Zr2 C21 C25 3(2) 6_557 . . . ?
C20 Zr2 C21 C25 -124(4) . . . . ?
C19 Zr2 C21 C25 143.8(19) . . . . ?
C19 Zr2 C21 C25 173.9(19) 6_557 . . . ?
C18 Zr2 C21 C25 124.9(19) . . . . ?
C18 Zr2 C21 C25 177.6(18) 6_557 . . . ?
C17 Zr2 C21 C25 144.0(18) . . . . ?
C24 Zr2 C21 C25 -37.2(19) . . . . ?
C12 Zr2 C21 C23 58.8(9) 6_557 . . . ?
C12 Zr2 C21 C23 -55.5(12) . . . . ?
C13 Zr2 C21 C23 -14.4(10) . . . . ?
C13 Zr2 C21 C23 21.1(9) 6_557 . . . ?
C20 Zr2 C21 C23 -105(3) . . . . ?
C19 Zr2 C21 C23 162.1(9) . . . . ?
C19 Zr2 C21 C23 -167.7(8) 6_557 . . . ?
C18 Zr2 C21 C23 143.2(8) . . . . ?
C18 Zr2 C21 C23 -164.1(7) 6_557 . . . ?
C17 Zr2 C21 C23 162.3(7) . . . . ?
C24 Zr2 C21 C23 -18.9(8) . . . . ?
C20 C21 C22 C25 20(17) . . . . ?
C21 C21 C22 C25 23(14) 6_557 . . . ?
C23 C21 C22 C25 12(10) . . . . ?
Zr2 C21 C22 C25 82(13) . . . . ?
C20 C21 C22 C23 8(9) . . . . ?
C21 C21 C22 C23 11(5) 6_557 . . . ?
C25 C21 C22 C23 -12(10) . . . . ?
Zr2 C21 C22 C23 69(3) . . . . ?
C21 C21 C22 C20 3(6) 6_557 . . . ?
C25 C21 C22 C20 -20(17) . . . . ?
C23 C21 C22 C20 -8(9) . . . . ?
Zr2 C21 C22 C20 61(7) . . . . ?
C20 C21 C22 C24 4(8) . . . . ?
C21 C21 C22 C24 7(3) 6_557 . . . ?
C25 C21 C22 C24 -16(12) . . . . ?
C23 C21 C22 C24 -3.7(19) . . . . ?
Zr2 C21 C22 C24 65.7(16) . . . . ?
C20 C21 C22 Zr2 -61(7) . . . . ?
C21 C21 C22 Zr2 -59(2) 6_557 . . . ?
C25 C21 C22 Zr2 -82(13) . . . . ?
C23 C21 C22 Zr2 -69(3) . . . . ?
C21 C20 C22 C25 -160(17) . . . . ?
C21 C20 C22 C25 25(14) 6_557 . . . ?
C22 C20 C22 C25 23(14) 6_557 . . . ?
C25 C20 C22 C25 16(11) 6_557 . . . ?
Zr2 C20 C22 C25 85(13) . . . . ?
C21 C20 C22 C21 -174(12) 6_557 . . . ?
C22 C20 C22 C21 -176(8) 6_557 . . . ?
C25 C20 C22 C21 177(9) 6_557 . . . ?
C25 C20 C22 C21 160(17) . . . . ?
Zr2 C20 C22 C21 -114(8) . . . . ?
C21 C20 C22 C23 -172(9) . . . . ?
C21 C20 C22 C23 14(6) 6_557 . . . ?
C22 C20 C22 C23 12(4) 6_557 . . . ?
C25 C20 C22 C23 4.5(17) 6_557 . . . ?
C25 C20 C22 C23 -12(10) . . . . ?
Zr2 C20 C22 C23 73(3) . . . . ?
C21 C20 C22 C24 -176(8) . . . . ?
C21 C20 C22 C24 10(5) 6_557 . . . ?
C22 C20 C22 C24 8(3) 6_557 . . . ?
C25 C20 C22 C24 1.2(17) 6_557 . . . ?
C25 C20 C22 C24 -15(12) . . . . ?
Zr2 C20 C22 C24 70.1(15) . . . . ?
C21 C20 C22 Zr2 114(8) . . . . ?
C21 C20 C22 Zr2 -60(5) 6_557 . . . ?
C22 C20 C22 Zr2 -62(2) 6_557 . . . ?
C25 C20 C22 Zr2 -69(2) 6_557 . . . ?
C25 C20 C22 Zr2 -85(13) . . . . ?
C12 Zr2 C22 C25 88(17) 6_557 . . . ?
C12 Zr2 C22 C25 5(19) . . . . ?
C13 Zr2 C22 C25 26(17) . . . . ?
C13 Zr2 C22 C25 54(17) 6_557 . . . ?
C20 Zr2 C22 C25 -93(16) . . . . ?
C19 Zr2 C22 C25 -164(17) . . . . ?
C19 Zr2 C22 C25 -138(17) 6_557 . . . ?
C18 Zr2 C22 C25 168(16) . . . . ?
C18 Zr2 C22 C25 -143(16) 6_557 . . . ?
C17 Zr2 C22 C25 173(15) . . . . ?
C24 Zr2 C22 C25 -10(15) . . . . ?
C21 Zr2 C22 C25 -107(16) . . . . ?
C12 Zr2 C22 C21 -165(3) 6_557 . . . ?
C12 Zr2 C22 C21 113(4) . . . . ?
C13 Zr2 C22 C21 133(3) . . . . ?
C13 Zr2 C22 C21 161(3) 6_557 . . . ?
C20 Zr2 C22 C21 14(2) . . . . ?
C19 Zr2 C22 C21 -57(3) . . . . ?
C19 Zr2 C22 C21 -31(3) 6_557 . . . ?
C18 Zr2 C22 C21 -84(3) . . . . ?
C18 Zr2 C22 C21 -36(4) 6_557 . . . ?
C17 Zr2 C22 C21 -80(3) . . . . ?
C24 Zr2 C22 C21 97(3) . . . . ?
C12 Zr2 C22 C23 85(3) 6_557 . . . ?
C12 Zr2 C22 C23 3(5) . . . . ?
C13 Zr2 C22 C23 24(4) . . . . ?
C13 Zr2 C22 C23 51(3) 6_557 . . . ?
C20 Zr2 C22 C23 -96(3) . . . . ?
C19 Zr2 C22 C23 -167(3) . . . . ?
C19 Zr2 C22 C23 -141(3) 6_557 . . . ?
C18 Zr2 C22 C23 166(3) . . . . ?
C18 Zr2 C22 C23 -145(3) 6_557 . . . ?
C17 Zr2 C22 C23 170.7(19) . . . . ?
C24 Zr2 C22 C23 -12(2) . . . . ?
C21 Zr2 C22 C23 -110(4) . . . . ?
C12 Zr2 C22 C20 -178.9(19) 6_557 . . . ?
C12 Zr2 C22 C20 99(3) . . . . ?
C13 Zr2 C22 C20 119(2) . . . . ?
C13 Zr2 C22 C20 147.0(19) 6_557 . . . ?
C19 Zr2 C22 C20 -71(2) . . . . ?
C19 Zr2 C22 C20 -45(2) 6_557 . . . ?
C18 Zr2 C22 C20 -98.3(17) . . . . ?
C18 Zr2 C22 C20 -49(2) 6_557 . . . ?
C17 Zr2 C22 C20 -93.6(15) . . . . ?
C24 Zr2 C22 C20 83.4(16) . . . . ?
C21 Zr2 C22 C20 -14(2) . . . . ?
C12 Zr2 C22 C24 97.7(19) 6_557 . . . ?
C12 Zr2 C22 C24 15(4) . . . . ?
C13 Zr2 C22 C24 36(2) . . . . ?
C13 Zr2 C22 C24 63.6(19) 6_557 . . . ?
C20 Zr2 C22 C24 -83.4(16) . . . . ?
C19 Zr2 C22 C24 -154.5(19) . . . . ?
C19 Zr2 C22 C24 -128.3(18) 6_557 . . . ?
C18 Zr2 C22 C24 178.3(15) . . . . ?
C18 Zr2 C22 C24 -132.8(16) 6_557 . . . ?
C17 Zr2 C22 C24 -177.0(9) . . . . ?
C21 Zr2 C22 C24 -97(3) . . . . ?
C25 C22 C23 C24 -115(59) . . . . ?
C21 C22 C23 C24 -16(9) . . . . ?
C20 C22 C23 C24 -14(7) . . . . ?
Zr2 C22 C23 C24 55(7) . . . . ?
C21 C22 C23 C25 99(64) . . . . ?
C20 C22 C23 C25 101(64) . . . . ?
C24 C22 C23 C25 115(59) . . . . ?
Zr2 C22 C23 C25 169(63) . . . . ?
C25 C22 C23 C23 -109(62) . . . 6_557 ?
C21 C22 C23 C23 -10(5) . . . 6_557 ?
C20 C22 C23 C23 -8(3) . . . 6_557 ?
C24 C22 C23 C23 6(5) . . . 6_557 ?
Zr2 C22 C23 C23 60(2) . . . 6_557 ?
C25 C22 C23 C25 -105(63) . . . 6_557 ?
C21 C22 C23 C25 -6(3) . . . 6_557 ?
C20 C22 C23 C25 -4.4(16) . . . 6_557 ?
C24 C22 C23 C25 9(7) . . . 6_557 ?
Zr2 C22 C23 C25 63.6(14) . . . 6_557 ?
C25 C22 C23 C21 -99(64) . . . . ?
C20 C22 C23 C21 2(2) . . . . ?
C24 C22 C23 C21 16(9) . . . . ?
Zr2 C22 C23 C21 70(3) . . . . ?
C25 C22 C23 Zr2 -169(63) . . . . ?
C21 C22 C23 Zr2 -70(3) . . . . ?
C20 C22 C23 Zr2 -68.1(16) . . . . ?
C24 C22 C23 Zr2 -55(7) . . . . ?
C20 C21 C23 C24 -5(4) . . . . ?
C22 C21 C23 C24 170(5) . . . . ?
C21 C21 C23 C24 -2(3) 6_557 . . . ?
C25 C21 C23 C24 -176(7) . . . . ?
Zr2 C21 C23 C24 71(3) . . . . ?
C20 C21 C23 C25 170(8) . . . . ?
C22 C21 C23 C25 -15(11) . . . . ?
C21 C21 C23 C25 173(7) 6_557 . . . ?
Zr2 C21 C23 C25 -114(8) . . . . ?
C20 C21 C23 C23 -3(3) . . . 6_557 ?
C22 C21 C23 C23 172(4) . . . 6_557 ?
C21 C21 C23 C23 0.001(11) 6_557 . . 6_557 ?
C25 C21 C23 C23 -173(7) . . . 6_557 ?
Zr2 C21 C23 C23 72.9(4) . . . 6_557 ?
C20 C21 C23 C22 -175(6) . . . . ?
C21 C21 C23 C22 -172(4) 6_557 . . . ?
C25 C21 C23 C22 15(11) . . . . ?
Zr2 C21 C23 C22 -99(4) . . . . ?
C20 C21 C23 C25 -2(4) . . . 6_557 ?
C22 C21 C23 C25 173(3) . . . 6_557 ?
C21 C21 C23 C25 1.6(18) 6_557 . . 6_557 ?
C25 C21 C23 C25 -172(9) . . . 6_557 ?
Zr2 C21 C23 C25 74.6(19) . . . 6_557 ?
C20 C21 C23 Zr2 -76(3) . . . . ?
C22 C21 C23 Zr2 99(4) . . . . ?
C21 C21 C23 Zr2 -72.9(4) 6_557 . . . ?
C25 C21 C23 Zr2 114(7) . . . . ?
C12 Zr2 C23 C24 117(4) 6_557 . . . ?
C12 Zr2 C23 C24 34(4) . . . . ?
C13 Zr2 C23 C24 55(4) . . . . ?
C13 Zr2 C23 C24 86(4) 6_557 . . . ?
C20 Zr2 C23 C24 -93(4) . . . . ?
C19 Zr2 C23 C24 -133(4) . . . . ?
C19 Zr2 C23 C24 -98(4) 6_557 . . . ?
C18 Zr2 C23 C24 -166(3) . . . . ?
C18 Zr2 C23 C24 -77(4) 6_557 . . . ?
C17 Zr2 C23 C24 -171(3) . . . . ?
C21 Zr2 C23 C24 -114(4) . . . . ?
C12 Zr2 C23 C25 -96(6) 6_557 . . . ?
C12 Zr2 C23 C25 -179(6) . . . . ?
C13 Zr2 C23 C25 -159(6) . . . . ?
C13 Zr2 C23 C25 -127(6) 6_557 . . . ?
C20 Zr2 C23 C25 54(6) . . . . ?
C19 Zr2 C23 C25 13(6) . . . . ?
C19 Zr2 C23 C25 48(6) 6_557 . . . ?
C18 Zr2 C23 C25 -20(6) . . . . ?
C18 Zr2 C23 C25 69(7) 6_557 . . . ?
C17 Zr2 C23 C25 -25(7) . . . . ?
C24 Zr2 C23 C25 146(7) . . . . ?
C21 Zr2 C23 C25 33(6) . . . . ?
C12 Zr2 C23 C23 133.5(3) 6_557 . . 6_557 ?
C12 Zr2 C23 C23 50.5(3) . . . 6_557 ?
C13 Zr2 C23 C23 70.8(3) . . . 6_557 ?
C13 Zr2 C23 C23 102.7(3) 6_557 . . 6_557 ?
C20 Zr2 C23 C23 -76.5(4) . . . 6_557 ?
C19 Zr2 C23 C23 -116.8(5) . . . 6_557 ?
C19 Zr2 C23 C23 -82.1(5) 6_557 . . 6_557 ?
C18 Zr2 C23 C23 -150.3(7) . . . 6_557 ?
C18 Zr2 C23 C23 -61.0(9) 6_557 . . 6_557 ?
C17 Zr2 C23 C23 -155(2) . . . 6_557 ?
C24 Zr2 C23 C23 16(4) . . . 6_557 ?
C21 Zr2 C23 C23 -97.3(8) . . . 6_557 ?
C12 Zr2 C23 C22 -95(4) 6_557 . . . ?
C12 Zr2 C23 C22 -178(4) . . . . ?
C13 Zr2 C23 C22 -157(4) . . . . ?
C13 Zr2 C23 C22 -126(4) 6_557 . . . ?
C20 Zr2 C23 C22 55(4) . . . . ?
C19 Zr2 C23 C22 15(4) . . . . ?
C19 Zr2 C23 C22 50(4) 6_557 . . . ?
C18 Zr2 C23 C22 -19(4) . . . . ?
C18 Zr2 C23 C22 71(4) 6_557 . . . ?
C17 Zr2 C23 C22 -23(5) . . . . ?
C24 Zr2 C23 C22 148(7) . . . . ?
C21 Zr2 C23 C22 34(4) . . . . ?
C12 Zr2 C23 C25 152(4) 6_557 . . 6_557 ?
C12 Zr2 C23 C25 69(4) . . . 6_557 ?
C13 Zr2 C23 C25 90(4) . . . 6_557 ?
C13 Zr2 C23 C25 122(4) 6_557 . . 6_557 ?
C20 Zr2 C23 C25 -58(4) . . . 6_557 ?
C19 Zr2 C23 C25 -98(4) . . . 6_557 ?
C19 Zr2 C23 C25 -63(4) 6_557 . . 6_557 ?
C18 Zr2 C23 C25 -131(4) . . . 6_557 ?
C18 Zr2 C23 C25 -42(4) 6_557 . . 6_557 ?
C17 Zr2 C23 C25 -136(4) . . . 6_557 ?
C24 Zr2 C23 C25 35(6) . . . 6_557 ?
C21 Zr2 C23 C25 -78(4) . . . 6_557 ?
C12 Zr2 C23 C21 -129.2(8) 6_557 . . . ?
C12 Zr2 C23 C21 147.8(8) . . . . ?
C13 Zr2 C23 C21 168.1(9) . . . . ?
C13 Zr2 C23 C21 -160.0(9) 6_557 . . . ?
C20 Zr2 C23 C21 20.9(8) . . . . ?
C19 Zr2 C23 C21 -19.5(10) . . . . ?
C19 Zr2 C23 C21 15.3(10) 6_557 . . . ?
C18 Zr2 C23 C21 -53.0(11) . . . . ?
C18 Zr2 C23 C21 36.3(15) 6_557 . . . ?
C17 Zr2 C23 C21 -58(2) . . . . ?
C24 Zr2 C23 C21 114(4) . . . . ?
C25 C23 C24 C23 3(12) . . . 6_557 ?
C22 C23 C24 C23 17(13) . . . 6_557 ?
C25 C23 C24 C23 1(5) 6_557 . . 6_557 ?
C21 C23 C24 C23 8(9) . . . 6_557 ?
Zr2 C23 C24 C23 70(8) . . . 6_557 ?
C25 C23 C24 C25 2(7) . . . 6_557 ?
C23 C23 C24 C25 -1(5) 6_557 . . 6_557 ?
C22 C23 C24 C25 15(10) . . . 6_557 ?
C21 C23 C24 C25 6(5) . . . 6_557 ?
Zr2 C23 C24 C25 69(4) . . . 6_557 ?
C23 C23 C24 C25 -3(12) 6_557 . . . ?
C22 C23 C24 C25 13(10) . . . . ?
C25 C23 C24 C25 -2(7) 6_557 . . . ?
C21 C23 C24 C25 4(7) . . . . ?
Zr2 C23 C24 C25 67(7) . . . . ?
C25 C23 C24 C22 -13(10) . . . . ?
C23 C23 C24 C22 -17(13) 6_557 . . . ?
C25 C23 C24 C22 -15(10) 6_557 . . . ?
C21 C23 C24 C22 -9(5) . . . . ?
Zr2 C23 C24 C22 54(6) . . . . ?
C25 C23 C24 C22 -5(9) . . . 6_557 ?
C23 C23 C24 C22 -9(6) 6_557 . . 6_557 ?
C22 C23 C24 C22 8(7) . . . 6_557 ?
C25 C23 C24 C22 -7(4) 6_557 . . 6_557 ?
C21 C23 C24 C22 -1(3) . . . 6_557 ?
Zr2 C23 C24 C22 62(2) . . . 6_557 ?
C25 C23 C24 Zr2 -67(7) . . . . ?
C23 C23 C24 Zr2 -70(8) 6_557 . . . ?
C22 C23 C24 Zr2 -54(6) . . . . ?
C25 C23 C24 Zr2 -69(4) 6_557 . . . ?
C21 C23 C24 Zr2 -62.5(14) . . . . ?
C25 C22 C24 C23 -139(41) . . . 6_557 ?
C21 C22 C24 C23 -4(4) . . . 6_557 ?
C23 C22 C24 C23 -169(9) . . . 6_557 ?
C20 C22 C24 C23 -3(3) . . . 6_557 ?
Zr2 C22 C24 C23 69(3) . . . 6_557 ?
C25 C22 C24 C23 31(36) . . . . ?
C21 C22 C24 C23 165(8) . . . . ?
C20 C22 C24 C23 166(8) . . . . ?
Zr2 C22 C24 C23 -121(8) . . . . ?
C25 C22 C24 C25 -137(42) . . . 6_557 ?
C21 C22 C24 C25 -3(2) . . . 6_557 ?
C23 C22 C24 C25 -168(9) . . . 6_557 ?
C20 C22 C24 C25 -2(2) . . . 6_557 ?
Zr2 C22 C24 C25 71(2) . . . 6_557 ?
C21 C22 C24 C25 134(42) . . . . ?
C23 C22 C24 C25 -31(36) . . . . ?
C20 C22 C24 C25 135(41) . . . . ?
Zr2 C22 C24 C25 -152(41) . . . . ?
C25 C22 C24 C22 -142(39) . . . 6_557 ?
C21 C22 C24 C22 -8(4) . . . 6_557 ?
C23 C22 C24 C22 -173(6) . . . 6_557 ?
C20 C22 C24 C22 -7(3) . . . 6_557 ?
Zr2 C22 C24 C22 66(2) . . . 6_557 ?
C25 C22 C24 Zr2 152(41) . . . . ?
C21 C22 C24 Zr2 -74(3) . . . . ?
C23 C22 C24 Zr2 121(8) . . . . ?
C20 C22 C24 Zr2 -72.6(15) . . . . ?
C12 Zr2 C24 C23 148(4) 6_557 . . 6_557 ?
C12 Zr2 C24 C23 63(4) . . . 6_557 ?
C13 Zr2 C24 C23 89(4) . . . 6_557 ?
C13 Zr2 C24 C23 122(4) 6_557 . . 6_557 ?
C20 Zr2 C24 C23 -74(4) . . . 6_557 ?
C19 Zr2 C24 C23 -94(4) . . . 6_557 ?
C19 Zr2 C24 C23 -55(4) 6_557 . . 6_557 ?
C18 Zr2 C24 C23 -130(3) . . . 6_557 ?
C18 Zr2 C24 C23 -19(5) 6_557 . . 6_557 ?
C17 Zr2 C24 C23 -74(4) . . . 6_557 ?
C21 Zr2 C24 C23 -95(4) . . . 6_557 ?
C12 Zr2 C24 C23 -63(4) 6_557 . . . ?
C12 Zr2 C24 C23 -148(4) . . . . ?
C13 Zr2 C24 C23 -122(4) . . . . ?
C13 Zr2 C24 C23 -89(4) 6_557 . . . ?
C20 Zr2 C24 C23 74(4) . . . . ?
C19 Zr2 C24 C23 55(4) . . . . ?
C19 Zr2 C24 C23 94(4) 6_557 . . . ?
C18 Zr2 C24 C23 19(5) . . . . ?
C18 Zr2 C24 C23 130(3) 6_557 . . . ?
C17 Zr2 C24 C23 74(4) . . . . ?
C21 Zr2 C24 C23 54(4) . . . . ?
C12 Zr2 C24 C25 166(5) 6_557 . . 6_557 ?
C12 Zr2 C24 C25 81(5) . . . 6_557 ?
C13 Zr2 C24 C25 107(5) . . . 6_557 ?
C13 Zr2 C24 C25 141(5) 6_557 . . 6_557 ?
C20 Zr2 C24 C25 -56(5) . . . 6_557 ?
C19 Zr2 C24 C25 -76(5) . . . 6_557 ?
C19 Zr2 C24 C25 -37(5) 6_557 . . 6_557 ?
C18 Zr2 C24 C25 -112(5) . . . 6_557 ?
C18 Zr2 C24 C25 -1(6) 6_557 . . 6_557 ?
C17 Zr2 C24 C25 -56(5) . . . 6_557 ?
C21 Zr2 C24 C25 -77(5) . . . 6_557 ?
C12 Zr2 C24 C25 -81(5) 6_557 . . . ?
C12 Zr2 C24 C25 -166(5) . . . . ?
C13 Zr2 C24 C25 -141(5) . . . . ?
C13 Zr2 C24 C25 -107(5) 6_557 . . . ?
C20 Zr2 C24 C25 56(5) . . . . ?
C19 Zr2 C24 C25 37(5) . . . . ?
C19 Zr2 C24 C25 76(5) 6_557 . . . ?
C18 Zr2 C24 C25 1(6) . . . . ?
C18 Zr2 C24 C25 112(5) 6_557 . . . ?
C17 Zr2 C24 C25 56(5) . . . . ?
C21 Zr2 C24 C25 36(5) . . . . ?
C12 Zr2 C24 C22 -86(3) 6_557 . . . ?
C12 Zr2 C24 C22 -170(3) . . . . ?
C13 Zr2 C24 C22 -145(3) . . . . ?
C13 Zr2 C24 C22 -111(3) 6_557 . . . ?
C20 Zr2 C24 C22 52(3) . . . . ?
C19 Zr2 C24 C22 33(3) . . . . ?
C19 Zr2 C24 C22 72(3) 6_557 . . . ?
C18 Zr2 C24 C22 -3(3) . . . . ?
C18 Zr2 C24 C22 108(3) 6_557 . . . ?
C17 Zr2 C24 C22 52(3) . . . . ?
C21 Zr2 C24 C22 32(3) . . . . ?
C12 Zr2 C24 C22 170(3) 6_557 . . 6_557 ?
C12 Zr2 C24 C22 86(3) . . . 6_557 ?
C13 Zr2 C24 C22 111(3) . . . 6_557 ?
C13 Zr2 C24 C22 145(3) 6_557 . . 6_557 ?
C20 Zr2 C24 C22 -52(3) . . . 6_557 ?
C19 Zr2 C24 C22 -72(3) . . . 6_557 ?
C19 Zr2 C24 C22 -33(3) 6_557 . . 6_557 ?
C18 Zr2 C24 C22 -108(3) . . . 6_557 ?
C18 Zr2 C24 C22 3(3) 6_557 . . 6_557 ?
C17 Zr2 C24 C22 -52(3) . . . 6_557 ?
C21 Zr2 C24 C22 -73(3) . . . 6_557 ?
C24 C23 C25 C22 76(63) . . . . ?
C23 C23 C25 C22 77(63) 6_557 . . . ?
C25 C23 C25 C22 77(63) 6_557 . . . ?
C21 C23 C25 C22 69(60) . . . . ?
Zr2 C23 C25 C22 11(62) . . . . ?
C23 C23 C25 C24 1(4) 6_557 . . . ?
C22 C23 C25 C24 -76(63) . . . . ?
C25 C23 C25 C24 1(4) 6_557 . . . ?
C21 C23 C25 C24 -7(12) . . . . ?
Zr2 C23 C25 C24 -65(7) . . . . ?
C24 C23 C25 C21 7(12) . . . . ?
C23 C23 C25 C21 8(9) 6_557 . . . ?
C22 C23 C25 C21 -69(60) . . . . ?
C25 C23 C25 C21 8(9) 6_557 . . . ?
Zr2 C23 C25 C21 -58(6) . . . . ?
C24 C23 C25 C23 -1(4) . . . 6_557 ?
C22 C23 C25 C23 -77(63) . . . 6_557 ?
C25 C23 C25 C23 0.00(5) 6_557 . . 6_557 ?
C21 C23 C25 C23 -8(9) . . . 6_557 ?
Zr2 C23 C25 C23 -66(3) . . . 6_557 ?
C24 C23 C25 C20 3(9) . . . . ?
C23 C23 C25 C20 4(6) 6_557 . . . ?
C22 C23 C25 C20 -73(61) . . . . ?
C25 C23 C25 C20 4(6) 6_557 . . . ?
C21 C23 C25 C20 -4(3) . . . . ?
Zr2 C23 C25 C20 -62(3) . . . . ?
C24 C23 C25 Zr2 65(6) . . . . ?
C23 C23 C25 Zr2 66(3) 6_557 . . . ?
C22 C23 C25 Zr2 -11(62) . . . . ?
C25 C23 C25 Zr2 66(3) 6_557 . . . ?
C21 C23 C25 Zr2 58(6) . . . . ?
C21 C22 C25 C23 -84(64) . . . . ?
C20 C22 C25 C23 -79(62) . . . . ?
C24 C22 C25 C23 -36(29) . . . . ?
Zr2 C22 C25 C23 -10(61) . . . . ?
C21 C22 C25 C24 -48(41) . . . . ?
C23 C22 C25 C24 36(29) . . . . ?
C20 C22 C25 C24 -43(38) . . . . ?
Zr2 C22 C25 C24 25(37) . . . . ?
C23 C22 C25 C21 84(64) . . . . ?
C20 C22 C25 C21 5(4) . . . . ?
C24 C22 C25 C21 48(41) . . . . ?
Zr2 C22 C25 C21 74(6) . . . . ?
C21 C22 C25 C23 -31(25) . . . 6_557 ?
C23 C22 C25 C23 54(45) . . . 6_557 ?
C20 C22 C25 C23 -26(21) . . . 6_557 ?
C24 C22 C25 C23 18(18) . . . 6_557 ?
Zr2 C22 C25 C23 43(20) . . . 6_557 ?
C21 C22 C25 C20 -5(4) . . . . ?
C23 C22 C25 C20 79(62) . . . . ?
C24 C22 C25 C20 43(38) . . . . ?
Zr2 C22 C25 C20 69(2) . . . . ?
C21 C22 C25 Zr2 -74(6) . . . . ?
C23 C22 C25 Zr2 10(61) . . . . ?
C20 C22 C25 Zr2 -69(2) . . . . ?
C24 C22 C25 Zr2 -25(37) . . . . ?
C23 C24 C25 C23 -178(9) 6_557 . . . ?
C25 C24 C25 C23 -178(6) 6_557 . . . ?
C22 C24 C25 C23 137(43) . . . . ?
C22 C24 C25 C23 176(8) 6_557 . . . ?
Zr2 C24 C25 C23 110(8) . . . . ?
C23 C24 C25 C22 46(42) 6_557 . . . ?
C23 C24 C25 C22 -137(43) . . . . ?
C25 C24 C25 C22 45(42) 6_557 . . . ?
C22 C24 C25 C22 39(40) 6_557 . . . ?
Zr2 C24 C25 C22 -27(39) . . . . ?
C23 C24 C25 C21 8(7) 6_557 . . . ?
C23 C24 C25 C21 -174(10) . . . . ?
C25 C24 C25 C21 8(7) 6_557 . . . ?
C22 C24 C25 C21 -37(37) . . . . ?
C22 C24 C25 C21 2(4) 6_557 . . . ?
Zr2 C24 C25 C21 -64(3) . . . . ?
C23 C24 C25 C23 178(9) . . . 6_557 ?
C25 C24 C25 C23 -1(2) 6_557 . . 6_557 ?
C22 C24 C25 C23 -46(43) . . . 6_557 ?
C22 C24 C25 C23 -7(4) 6_557 . . 6_557 ?
Zr2 C24 C25 C23 -72(5) . . . 6_557 ?
C23 C24 C25 C20 5(6) 6_557 . . . ?
C23 C24 C25 C20 -177(9) . . . . ?
C25 C24 C25 C20 5(5) 6_557 . . . ?
C22 C24 C25 C20 -40(39) . . . . ?
C22 C24 C25 C20 -1(2) 6_557 . . . ?
Zr2 C24 C25 C20 -66.8(18) . . . . ?
C23 C24 C25 Zr2 72(5) 6_557 . . . ?
C23 C24 C25 Zr2 -110(8) . . . . ?
C25 C24 C25 Zr2 71(4) 6_557 . . . ?
C22 C24 C25 Zr2 27(39) . . . . ?
C22 C24 C25 Zr2 65.3(14) 6_557 . . . ?
C20 C21 C25 C23 -11(10) . . . . ?
C22 C21 C25 C23 155(19) . . . . ?
C21 C21 C25 C23 -7(8) 6_557 . . . ?
Zr2 C21 C25 C23 61(7) . . . . ?
C20 C21 C25 C22 -166(12) . . . . ?
C21 C21 C25 C22 -162(12) 6_557 . . . ?
C23 C21 C25 C22 -155(19) . . . . ?
Zr2 C21 C25 C22 -94(13) . . . . ?
C20 C21 C25 C24 -9(7) . . . . ?
C22 C21 C25 C24 157(16) . . . . ?
C21 C21 C25 C24 -5(5) 6_557 . . . ?
C23 C21 C25 C24 2(4) . . . . ?
Zr2 C21 C25 C24 63(4) . . . . ?
C20 C21 C25 C23 -7(5) . . . 6_557 ?
C22 C21 C25 C23 159(14) . . . 6_557 ?
C21 C21 C25 C23 -2(3) 6_557 . . 6_557 ?
C23 C21 C25 C23 5(5) . . . 6_557 ?
Zr2 C21 C25 C23 65.7(18) . . . 6_557 ?
C22 C21 C25 C20 166(12) . . . . ?
C21 C21 C25 C20 4(4) 6_557 . . . ?
C23 C21 C25 C20 11(10) . . . . ?
Zr2 C21 C25 C20 72(5) . . . . ?
C20 C21 C25 Zr2 -72(4) . . . . ?
C22 C21 C25 Zr2 94(13) . . . . ?
C21 C21 C25 Zr2 -68.0(11) 6_557 . . . ?
C23 C21 C25 Zr2 -61(7) . . . . ?
C21 C20 C25 C23 170(8) . . . . ?
C21 C20 C25 C23 -1(7) 6_557 . . . ?
C22 C20 C25 C23 159(17) . . . . ?
C22 C20 C25 C23 1(4) 6_557 . . . ?
C25 C20 C25 C23 -4(6) 6_557 . . . ?
Zr2 C20 C25 C23 70(5) . . . . ?
C21 C20 C25 C22 12(11) . . . . ?
C21 C20 C25 C22 -160(12) 6_557 . . . ?
C22 C20 C25 C22 -158(13) 6_557 . . . ?
C25 C20 C25 C22 -163(11) 6_557 . . . ?
Zr2 C20 C25 C22 -89(12) . . . . ?
C21 C20 C25 C24 171(6) . . . . ?
C21 C20 C25 C24 0(6) 6_557 . . . ?
C22 C20 C25 C24 160(15) . . . . ?
C22 C20 C25 C24 2(2) 6_557 . . . ?
C25 C20 C25 C24 -3(4) 6_557 . . . ?
Zr2 C20 C25 C24 71(3) . . . . ?
C21 C20 C25 C21 -171(8) 6_557 . . . ?
C22 C20 C25 C21 -12(11) . . . . ?
C22 C20 C25 C21 -170(6) 6_557 . . . ?
C25 C20 C25 C21 -175(5) 6_557 . . . ?
Zr2 C20 C25 C21 -100(5) . . . . ?
C21 C20 C25 C23 173(6) . . . 6_557 ?
C21 C20 C25 C23 2(4) 6_557 . . 6_557 ?
C22 C20 C25 C23 161(13) . . . 6_557 ?
C22 C20 C25 C23 3.3(12) 6_557 . . 6_557 ?
C25 C20 C25 C23 -2(3) 6_557 . . 6_557 ?
Zr2 C20 C25 C23 72.7(14) . . . 6_557 ?
C21 C20 C25 Zr2 100(5) . . . . ?
C21 C20 C25 Zr2 -71(4) 6_557 . . . ?
C22 C20 C25 Zr2 89(12) . . . . ?
C22 C20 C25 Zr2 -69.4(18) 6_557 . . . ?
C25 C20 C25 Zr2 -74.5(17) 6_557 . . . ?
C12 Zr2 C25 C23 84(6) 6_557 . . . ?
C12 Zr2 C25 C23 1(7) . . . . ?
C13 Zr2 C25 C23 21(6) . . . . ?
C13 Zr2 C25 C23 50(6) 6_557 . . . ?
C20 Zr2 C25 C23 -112(5) . . . . ?
C19 Zr2 C25 C23 -168(6) . . . . ?
C19 Zr2 C25 C23 -139(6) 6_557 . . . ?
C18 Zr2 C25 C23 163(5) . . . . ?
C18 Zr2 C25 C23 -136(6) 6_557 . . . ?
C17 Zr2 C25 C23 167(3) . . . . ?
C24 Zr2 C25 C23 -17(3) . . . . ?
C21 Zr2 C25 C23 -132(6) . . . . ?
C12 Zr2 C25 C22 -93(17) 6_557 . . . ?
C12 Zr2 C25 C22 -176(15) . . . . ?
C13 Zr2 C25 C22 -155(17) . . . . ?
C13 Zr2 C25 C22 -126(17) 6_557 . . . ?
C20 Zr2 C25 C22 72(18) . . . . ?
C19 Zr2 C25 C22 16(17) . . . . ?
C19 Zr2 C25 C22 45(17) 6_557 . . . ?
C18 Zr2 C25 C22 -13(18) . . . . ?
C18 Zr2 C25 C22 47(17) 6_557 . . . ?
C17 Zr2 C25 C22 -9(20) . . . . ?
C24 Zr2 C25 C22 167(21) . . . . ?
C21 Zr2 C25 C22 51(17) . . . . ?
C12 Zr2 C25 C24 101(4) 6_557 . . . ?
C12 Zr2 C25 C24 18(6) . . . . ?
C13 Zr2 C25 C24 38(5) . . . . ?
C13 Zr2 C25 C24 67(4) 6_557 . . . ?
C20 Zr2 C25 C24 -95(4) . . . . ?
C19 Zr2 C25 C24 -151(4) . . . . ?
C19 Zr2 C25 C24 -122(4) 6_557 . . . ?
C18 Zr2 C25 C24 -179(3) . . . . ?
C18 Zr2 C25 C24 -119(4) 6_557 . . . ?
C17 Zr2 C25 C24 -175.9(14) . . . . ?
C21 Zr2 C25 C24 -115(5) . . . . ?
C12 Zr2 C25 C21 -144.0(17) 6_557 . . . ?
C12 Zr2 C25 C21 133(2) . . . . ?
C13 Zr2 C25 C21 153.3(17) . . . . ?
C13 Zr2 C25 C21 -177.4(18) 6_557 . . . ?
C20 Zr2 C25 C21 20.8(15) . . . . ?
C19 Zr2 C25 C21 -35.6(18) . . . . ?
C19 Zr2 C25 C21 -7(2) 6_557 . . . ?
C18 Zr2 C25 C21 -64(2) . . . . ?
C18 Zr2 C25 C21 -4(3) 6_557 . . . ?
C17 Zr2 C25 C21 -61(4) . . . . ?
C24 Zr2 C25 C21 115(5) . . . . ?
C12 Zr2 C25 C23 118(3) 6_557 . . 6_557 ?
C12 Zr2 C25 C23 35(4) . . . 6_557 ?
C13 Zr2 C25 C23 56(3) . . . 6_557 ?
C13 Zr2 C25 C23 85(3) 6_557 . . 6_557 ?
C20 Zr2 C25 C23 -76.9(19) . . . 6_557 ?
C19 Zr2 C25 C23 -133(2) . . . 6_557 ?
C19 Zr2 C25 C23 -104(2) 6_557 . . 6_557 ?
C18 Zr2 C25 C23 -161.8(15) . . . 6_557 ?
C18 Zr2 C25 C23 -102(3) 6_557 . . 6_557 ?
C17 Zr2 C25 C23 -158.2(13) . . . 6_557 ?
C24 Zr2 C25 C23 18(2) . . . 6_557 ?
C21 Zr2 C25 C23 -98(3) . . . 6_557 ?
C12 Zr2 C25 C20 -164.8(15) 6_557 . . . ?
C12 Zr2 C25 C20 112(3) . . . . ?
C13 Zr2 C25 C20 132.5(16) . . . . ?
C13 Zr2 C25 C20 161.8(16) 6_557 . . . ?
C19 Zr2 C25 C20 -56.4(15) . . . . ?
C19 Zr2 C25 C20 -27.4(17) 6_557 . . . ?
C18 Zr2 C25 C20 -84.9(13) . . . . ?
C18 Zr2 C25 C20 -25(2) 6_557 . . . ?
C17 Zr2 C25 C20 -81(3) . . . . ?
C24 Zr2 C25 C20 95(4) . . . . ?
C21 Zr2 C25 C20 -20.8(15) . . . . ?
C26 C27 C28 C28 41(2) . . . 3_566 ?
C26 C27 C28 C27 39(5) . . . 3_566 ?
C28 C27 C28 C27 -1(3) 3_566 . . 3_566 ?

#==============================================================================

#==============================================================================
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 

_shelx_title                     ' ns402ar'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            622.75
_reflns_d_resolution_high        0.8507

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_shelx_F_squared_multiplier      1.000



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
1,1-bis(η5-cyclopentadienyl)-cis-2,5-bis(trimethylsilyl)-1-zirconacyclopent-3-ene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
