# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3a-Zr_SAR074
_database_code_depnum_ccdc_archive 'CCDC 2248323'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 03 septembre 2021                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H24 Cl2 Si Zr'
_chemical_formula_sum            'C20 H24 Cl2 Si Zr'
_chemical_formula_weight         454.60
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.640(2)
_cell_length_b                   10.518(3)
_cell_length_c                   10.543(2)
_cell_angle_alpha                74.342(6)
_cell_angle_beta                 71.581(9)
_cell_angle_gamma                75.201(6)
_cell_volume                     959.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    219
_cell_measurement_theta_min      2.7604
_cell_measurement_theta_max      17.5789
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0330256
_diffrn_orient_matrix_UB_21      0.0927638
_diffrn_orient_matrix_UB_31      0.0521879
_diffrn_orient_matrix_UB_12      -0.0877758
_diffrn_orient_matrix_UB_22      -0.0482332
_diffrn_orient_matrix_UB_32      -0.0098863
_diffrn_orient_matrix_UB_13      0.0470247
_diffrn_orient_matrix_UB_23      -0.0561929
_diffrn_orient_matrix_UB_33      0.0714499


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             464
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.938

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Total exposition time      :      6 h  27.5 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Phi     50.0  1.00    35.0   360  360.0   14.9   10.4  360.0  337.0 150.0 #
#  2 Omega   50.0  1.00    35.0   105  105.0   14.9   14.5    0.0  305.3 150.0 #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.1045
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_number            4221
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.954
_reflns_number_total             4221
_reflns_number_gt                2879
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+2.7187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4221
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.145

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.82278(6) 0.24141(5) 0.23825(6) 0.01931(17) Uani 1 1 d . . . . .
Cl1 Cl 0.83269(16) 0.00113(14) 0.30501(15) 0.0265(3) Uani 1 1 d . . . . .
Cl2 Cl 1.08855(16) 0.24886(16) 0.17023(16) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.6345(6) 0.3980(5) 0.3708(5) 0.0192(12) Uani 1 1 d . . . . .
C2 C 0.6236(6) 0.2649(6) 0.4538(6) 0.0211(12) Uani 1 1 d . . . . .
C3 C 0.7527(6) 0.2121(5) 0.5020(6) 0.0208(12) Uani 1 1 d . . . . .
C4 C 0.8461(6) 0.3076(6) 0.4484(6) 0.0234(13) Uani 1 1 d . . . . .
C5 C 0.7779(6) 0.4198(6) 0.3664(6) 0.0213(12) Uani 1 1 d . . . . .
C6 C 0.4934(6) 0.1935(6) 0.4964(6) 0.0242(13) Uani 1 1 d . . . . .
H6A H 0.498715 0.124276 0.579156 0.036 Uiso 1 1 calc R U . . .
H6B H 0.496849 0.151449 0.422804 0.036 Uiso 1 1 calc R U . . .
H6C H 0.400176 0.258531 0.514848 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7808(7) 0.0829(6) 0.6015(6) 0.0291(14) Uani 1 1 d . . . . .
H7A H 0.888097 0.047627 0.583152 0.044 Uiso 1 1 calc R U . . .
H7B H 0.730532 0.017451 0.591628 0.044 Uiso 1 1 calc R U . . .
H7C H 0.742315 0.099011 0.694713 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9891(7) 0.2970(6) 0.4845(6) 0.0277(14) Uani 1 1 d . . . . .
H8A H 0.965901 0.321993 0.572949 0.042 Uiso 1 1 calc R U . . .
H8B H 1.049727 0.357645 0.414024 0.042 Uiso 1 1 calc R U . . .
H8C H 1.044454 0.204357 0.489760 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8423(7) 0.5458(6) 0.2964(7) 0.0297(14) Uani 1 1 d . . . . .
H9A H 0.805975 0.610016 0.357156 0.045 Uiso 1 1 calc R U . . .
H9B H 0.811577 0.586163 0.211848 0.045 Uiso 1 1 calc R U . . .
H9C H 0.951188 0.522883 0.274689 0.045 Uiso 1 1 calc R U . . .
Si1 Si 0.52766(18) 0.48780(16) 0.23984(17) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.5399(8) 0.6691(6) 0.1785(7) 0.0346(16) Uani 1 1 d . . . . .
H11A H 0.637613 0.678165 0.114551 0.052 Uiso 1 1 calc R U . . .
H11B H 0.526781 0.708898 0.256542 0.052 Uiso 1 1 calc R U . . .
H11C H 0.461819 0.715768 0.132180 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3284(7) 0.4744(7) 0.2963(7) 0.0360(16) Uani 1 1 d . . . . .
H12A H 0.281729 0.520823 0.221895 0.054 Uiso 1 1 calc R U . . .
H12B H 0.278446 0.515856 0.375855 0.054 Uiso 1 1 calc R U . . .
H12C H 0.319734 0.379488 0.320994 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6448(6) 0.3875(6) 0.1084(6) 0.0220(13) Uani 1 1 d . . . . .
C14 C 0.6399(6) 0.2545(6) 0.0998(6) 0.0210(12) Uani 1 1 d . . . . .
C15 C 0.5246(7) 0.1768(6) 0.1542(6) 0.0245(13) Uani 1 1 d . . . . .
H15 H 0.431111 0.210458 0.210553 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5517(7) 0.0527(6) 0.1234(6) 0.0290(14) Uani 1 1 d . . . . .
H16 H 0.475998 -0.000077 0.159287 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6899(7) 0.0017(6) 0.0394(6) 0.0268(14) Uani 1 1 d . . . . .
H17 H 0.704117 -0.084602 0.020207 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8021(6) 0.0705(6) -0.0146(6) 0.0244(13) Uani 1 1 d . . . . .
H18 H 0.893743 0.034101 -0.071337 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7800(6) 0.1989(6) 0.0155(6) 0.0235(13) Uani 1 1 d . . . . .
C20 C 0.8746(7) 0.2942(6) -0.0237(6) 0.0262(13) Uani 1 1 d . . . . .
H20 H 0.975457 0.282666 -0.076074 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7924(7) 0.4089(6) 0.0290(6) 0.0248(13) Uani 1 1 d . . . . .
H21 H 0.828921 0.488948 0.014240 0.030 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 Cl1 2.4189(16) . ?
Zr1 Cl2 2.4486(16) . ?
Zr1 C1 2.465(5) . ?
Zr1 C21 2.471(6) . ?
Zr1 C5 2.474(5) . ?
Zr1 C13 2.486(5) . ?
Zr1 C2 2.493(6) . ?
Zr1 C20 2.574(6) . ?
Zr1 C14 2.579(5) . ?
Zr1 C4 2.582(5) . ?
Zr1 C3 2.596(6) . ?
Zr1 C19 2.676(5) . ?
C1 C5 1.443(7) . ?
C1 C2 1.447(8) . ?
C1 Si1 1.886(5) . ?
C2 C3 1.417(8) . ?
C2 C6 1.512(7) . ?
C3 C4 1.405(8) . ?
C3 C7 1.497(8) . ?
C4 C5 1.408(8) . ?
C4 C8 1.513(8) . ?
C5 C9 1.513(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Si1 C12 1.853(6) . ?
Si1 C11 1.863(6) . ?
Si1 C13 1.871(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.440(8) . ?
C13 C21 1.444(8) . ?
C14 C15 1.428(8) . ?
C14 C19 1.441(8) . ?
C15 C16 1.371(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.344(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(8) . ?
C20 C21 1.410(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
Cl1 Zr1 Cl2 100.29(5) . . ?
Cl1 Zr1 C1 121.82(14) . . ?
Cl2 Zr1 C1 122.34(13) . . ?
Cl1 Zr1 C21 133.24(14) . . ?
Cl2 Zr1 C21 89.91(14) . . ?
C1 Zr1 C21 87.83(19) . . ?
Cl1 Zr1 C5 133.63(14) . . ?
Cl2 Zr1 C5 88.61(14) . . ?
C1 Zr1 C5 33.98(17) . . ?
C21 Zr1 C5 91.70(19) . . ?
Cl1 Zr1 C13 120.63(14) . . ?
Cl2 Zr1 C13 123.59(15) . . ?
C1 Zr1 C13 67.98(18) . . ?
C21 Zr1 C13 33.87(19) . . ?
C5 Zr1 C13 89.01(18) . . ?
Cl1 Zr1 C2 88.33(13) . . ?
Cl2 Zr1 C2 132.58(13) . . ?
C1 Zr1 C2 33.93(18) . . ?
C21 Zr1 C2 117.43(19) . . ?
C5 Zr1 C2 55.10(18) . . ?
C13 Zr1 C2 88.61(19) . . ?
Cl1 Zr1 C20 104.80(14) . . ?
Cl2 Zr1 C20 79.38(14) . . ?
C1 Zr1 C20 119.38(19) . . ?
C21 Zr1 C20 32.38(19) . . ?
C5 Zr1 C20 121.57(19) . . ?
C13 Zr1 C20 55.12(19) . . ?
C2 Zr1 C20 143.34(19) . . ?
Cl1 Zr1 C14 88.32(13) . . ?
Cl2 Zr1 C14 132.23(13) . . ?
C1 Zr1 C14 89.61(17) . . ?
C21 Zr1 C14 53.80(18) . . ?
C5 Zr1 C14 118.59(17) . . ?
C13 Zr1 C14 32.96(17) . . ?
C2 Zr1 C14 94.20(18) . . ?
C20 Zr1 C14 53.15(18) . . ?
Cl1 Zr1 C4 104.55(14) . . ?
Cl2 Zr1 C4 79.47(13) . . ?
C1 Zr1 C4 54.64(17) . . ?
C21 Zr1 C4 122.20(19) . . ?
C5 Zr1 C4 32.25(18) . . ?
C13 Zr1 C4 119.90(18) . . ?
C2 Zr1 C4 53.38(18) . . ?
C20 Zr1 C4 146.32(19) . . ?
C14 Zr1 C4 143.70(18) . . ?
Cl1 Zr1 C3 80.10(13) . . ?
Cl2 Zr1 C3 103.11(13) . . ?
C1 Zr1 C3 54.79(17) . . ?
C21 Zr1 C3 141.82(18) . . ?
C5 Zr1 C3 53.64(18) . . ?
C13 Zr1 C3 119.72(18) . . ?
C2 Zr1 C3 32.26(17) . . ?
C20 Zr1 C3 174.14(18) . . ?
C14 Zr1 C3 124.65(18) . . ?
C4 Zr1 C3 31.48(17) . . ?
Cl1 Zr1 C19 80.69(13) . . ?
Cl2 Zr1 C19 103.05(13) . . ?
C1 Zr1 C19 119.88(17) . . ?
C21 Zr1 C19 52.58(18) . . ?
C5 Zr1 C19 141.64(18) . . ?
C13 Zr1 C19 53.98(18) . . ?
C2 Zr1 C19 124.37(18) . . ?
C20 Zr1 C19 31.26(17) . . ?
C14 Zr1 C19 31.76(17) . . ?
C4 Zr1 C19 173.81(17) . . ?
C3 Zr1 C19 149.83(18) . . ?
C5 C1 C2 105.3(5) . . ?
C5 C1 Si1 124.9(4) . . ?
C2 C1 Si1 125.2(4) . . ?
C5 C1 Zr1 73.4(3) . . ?
C2 C1 Zr1 74.1(3) . . ?
Si1 C1 Zr1 98.7(2) . . ?
C3 C2 C1 109.0(5) . . ?
C3 C2 C6 123.2(5) . . ?
C1 C2 C6 127.6(5) . . ?
C3 C2 Zr1 77.9(3) . . ?
C1 C2 Zr1 72.0(3) . . ?
C6 C2 Zr1 120.8(4) . . ?
C4 C3 C2 107.9(5) . . ?
C4 C3 C7 125.3(5) . . ?
C2 C3 C7 126.7(5) . . ?
C4 C3 Zr1 73.7(3) . . ?
C2 C3 Zr1 69.9(3) . . ?
C7 C3 Zr1 125.8(4) . . ?
C3 C4 C5 109.0(5) . . ?
C3 C4 C8 125.2(5) . . ?
C5 C4 C8 125.6(5) . . ?
C3 C4 Zr1 74.8(3) . . ?
C5 C4 Zr1 69.6(3) . . ?
C8 C4 Zr1 126.2(4) . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 C9 124.2(5) . . ?
C1 C5 C9 126.8(5) . . ?
C4 C5 Zr1 78.1(3) . . ?
C1 C5 Zr1 72.7(3) . . ?
C9 C5 Zr1 119.6(4) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 Si1 C11 108.1(3) . . ?
C12 Si1 C13 114.4(3) . . ?
C11 Si1 C13 111.5(3) . . ?
C12 Si1 C1 114.4(3) . . ?
C11 Si1 C1 113.2(3) . . ?
C13 Si1 C1 94.9(2) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C21 104.9(5) . . ?
C14 C13 Si1 129.0(4) . . ?
C21 C13 Si1 122.3(4) . . ?
C14 C13 Zr1 77.1(3) . . ?
C21 C13 Zr1 72.5(3) . . ?
Si1 C13 Zr1 98.4(2) . . ?
C15 C14 C13 132.1(5) . . ?
C15 C14 C19 118.6(5) . . ?
C13 C14 C19 109.2(5) . . ?
C15 C14 Zr1 120.6(4) . . ?
C13 C14 Zr1 70.0(3) . . ?
C19 C14 Zr1 77.8(3) . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.3(6) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 122.6(5) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 118.2(5) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C18 C19 C20 131.9(6) . . ?
C18 C19 C14 120.6(5) . . ?
C20 C19 C14 107.5(5) . . ?
C18 C19 Zr1 124.6(4) . . ?
C20 C19 Zr1 70.4(3) . . ?
C14 C19 Zr1 70.4(3) . . ?
C21 C20 C19 108.0(5) . . ?
C21 C20 Zr1 69.8(3) . . ?
C19 C20 Zr1 78.3(3) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Zr1 C20 H20 117.7 . . ?
C20 C21 C13 110.3(5) . . ?
C20 C21 Zr1 77.8(3) . . ?
C13 C21 Zr1 73.6(3) . . ?
C20 C21 H21 124.9 . . ?
C13 C21 H21 124.9 . . ?
Zr1 C21 H21 115.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 2.5(6) . . . . ?
Si1 C1 C2 C3 159.3(4) . . . . ?
Zr1 C1 C2 C3 69.8(4) . . . . ?
C5 C1 C2 C6 177.4(5) . . . . ?
Si1 C1 C2 C6 -25.9(8) . . . . ?
Zr1 C1 C2 C6 -115.4(5) . . . . ?
C5 C1 C2 Zr1 -67.3(4) . . . . ?
Si1 C1 C2 Zr1 89.5(4) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C6 C2 C3 C4 -176.6(5) . . . . ?
Zr1 C2 C3 C4 64.4(4) . . . . ?
C1 C2 C3 C7 173.9(5) . . . . ?
C6 C2 C3 C7 -1.2(9) . . . . ?
Zr1 C2 C3 C7 -120.2(6) . . . . ?
C1 C2 C3 Zr1 -65.9(4) . . . . ?
C6 C2 C3 Zr1 119.0(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C7 C3 C4 C5 -175.7(5) . . . . ?
Zr1 C3 C4 C5 61.6(4) . . . . ?
C2 C3 C4 C8 174.2(5) . . . . ?
C7 C3 C4 C8 -1.3(9) . . . . ?
Zr1 C3 C4 C8 -123.9(6) . . . . ?
C2 C3 C4 Zr1 -61.9(4) . . . . ?
C7 C3 C4 Zr1 122.7(5) . . . . ?
C3 C4 C5 C1 1.9(6) . . . . ?
C8 C4 C5 C1 -172.5(5) . . . . ?
Zr1 C4 C5 C1 66.8(4) . . . . ?
C3 C4 C5 C9 177.2(5) . . . . ?
C8 C4 C5 C9 2.8(9) . . . . ?
Zr1 C4 C5 C9 -117.8(6) . . . . ?
C3 C4 C5 Zr1 -64.9(4) . . . . ?
C8 C4 C5 Zr1 120.7(6) . . . . ?
C2 C1 C5 C4 -2.7(6) . . . . ?
Si1 C1 C5 C4 -159.6(4) . . . . ?
Zr1 C1 C5 C4 -70.5(4) . . . . ?
C2 C1 C5 C9 -177.9(5) . . . . ?
Si1 C1 C5 C9 25.2(8) . . . . ?
Zr1 C1 C5 C9 114.3(6) . . . . ?
C2 C1 C5 Zr1 67.8(4) . . . . ?
Si1 C1 C5 Zr1 -89.1(4) . . . . ?
C5 C1 Si1 C12 -163.9(5) . . . . ?
C2 C1 Si1 C12 43.7(6) . . . . ?
Zr1 C1 Si1 C12 120.4(3) . . . . ?
C5 C1 Si1 C11 -39.4(6) . . . . ?
C2 C1 Si1 C11 168.2(5) . . . . ?
Zr1 C1 Si1 C11 -115.1(3) . . . . ?
C5 C1 Si1 C13 76.5(5) . . . . ?
C2 C1 Si1 C13 -75.9(5) . . . . ?
Zr1 C1 Si1 C13 0.8(3) . . . . ?
C12 Si1 C13 C14 -40.3(6) . . . . ?
C11 Si1 C13 C14 -163.4(5) . . . . ?
C1 Si1 C13 C14 79.4(5) . . . . ?
C12 Si1 C13 C21 165.0(4) . . . . ?
C11 Si1 C13 C21 41.9(5) . . . . ?
C1 Si1 C13 C21 -75.3(5) . . . . ?
C12 Si1 C13 Zr1 -120.4(3) . . . . ?
C11 Si1 C13 Zr1 116.5(3) . . . . ?
C1 Si1 C13 Zr1 -0.7(3) . . . . ?
C21 C13 C14 C15 -178.7(6) . . . . ?
Si1 C13 C14 C15 23.2(9) . . . . ?
Zr1 C13 C14 C15 113.6(6) . . . . ?
C21 C13 C14 C19 -1.0(6) . . . . ?
Si1 C13 C14 C19 -159.0(4) . . . . ?
Zr1 C13 C14 C19 -68.6(4) . . . . ?
C21 C13 C14 Zr1 67.6(3) . . . . ?
Si1 C13 C14 Zr1 -90.4(4) . . . . ?
C13 C14 C15 C16 177.3(6) . . . . ?
C19 C14 C15 C16 -0.3(8) . . . . ?
Zr1 C14 C15 C16 -92.8(6) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C17 C18 C19 C20 179.4(6) . . . . ?
C17 C18 C19 C14 -1.0(8) . . . . ?
C17 C18 C19 Zr1 85.3(6) . . . . ?
C15 C14 C19 C18 0.9(8) . . . . ?
C13 C14 C19 C18 -177.2(5) . . . . ?
Zr1 C14 C19 C18 119.3(5) . . . . ?
C15 C14 C19 C20 -179.4(5) . . . . ?
C13 C14 C19 C20 2.5(6) . . . . ?
Zr1 C14 C19 C20 -61.0(4) . . . . ?
C15 C14 C19 Zr1 -118.4(5) . . . . ?
C13 C14 C19 Zr1 63.5(4) . . . . ?
C18 C19 C20 C21 176.6(6) . . . . ?
C14 C19 C20 C21 -3.1(6) . . . . ?
Zr1 C19 C20 C21 -64.0(4) . . . . ?
C18 C19 C20 Zr1 -119.4(6) . . . . ?
C14 C19 C20 Zr1 61.0(4) . . . . ?
C19 C20 C21 C13 2.6(6) . . . . ?
Zr1 C20 C21 C13 -67.2(4) . . . . ?
C19 C20 C21 Zr1 69.8(4) . . . . ?
C14 C13 C21 C20 -1.0(6) . . . . ?
Si1 C13 C21 C20 158.9(4) . . . . ?
Zr1 C13 C21 C20 69.9(4) . . . . ?
C14 C13 C21 Zr1 -70.9(4) . . . . ?
Si1 C13 C21 Zr1 89.0(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: twin5.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: twin5.hkl
#...............................................................................


####################################################################### 
# 
# 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_DT112
_database_code_depnum_ccdc_archive 'CCDC 2248325'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 02 juillet 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H30 Cl2 Si Zr'
_chemical_formula_sum            'C27 H30 Cl2 Si Zr'
_chemical_formula_weight         544.72
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2268(13)
_cell_length_b                   11.5064(13)
_cell_length_c                   12.7604(15)
_cell_angle_alpha                87.285(4)
_cell_angle_beta                 67.191(4)
_cell_angle_gamma                82.000(5)
_cell_volume                     1370.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      3.0026
_cell_measurement_theta_max      27.5104
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0745919
_diffrn_orient_matrix_UB_21      -0.0498065
_diffrn_orient_matrix_UB_31      -0.0583504
_diffrn_orient_matrix_UB_12      -0.0462748
_diffrn_orient_matrix_UB_22      0.0334951
_diffrn_orient_matrix_UB_32      -0.0666283
_diffrn_orient_matrix_UB_13      0.0231878
_diffrn_orient_matrix_UB_23      0.0786086
_diffrn_orient_matrix_UB_33      0.0226045


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             560
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.855

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Total exposition time  [*] :      1 h  54.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      15.0   1.00     34.0     360   0.27 270.94 360.00  23.00 150.00  #
#  2 Omega    15.0   1.00     34.0      96   0.27   3.16   0.00 315.50 150.00  #
#  3 Fast      3.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_uneti/neti     0.0368
_diffrn_reflns_av_r_equivalents  0.0423
_diffrn_reflns_number            25555
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             6278
_reflns_number_gt                5810
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

Squeeze procedure was used to remove the contribution of disordered solvent
molecule(s).
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+5.3351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6278
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.118

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.65009(4) 0.21734(3) 0.68415(3) 0.02026(11) Uani 1 1 d . . . . .
Cl1 Cl 0.90206(11) 0.15174(9) 0.64325(10) 0.0361(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57251(12) 0.23459(8) 0.88789(7) 0.0325(2) Uani 1 1 d . . . . .
Si1 Si 0.47578(13) 0.26623(9) 0.51118(9) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0.5136(4) 0.1322(3) 0.5915(3) 0.0218(7) Uani 1 1 d . . . . .
C2 C 0.4405(4) 0.1130(3) 0.7117(3) 0.0236(7) Uani 1 1 d . . . . .
C3 C 0.5293(4) 0.0290(3) 0.7481(3) 0.0232(7) Uani 1 1 d . . . . .
C4 C 0.6579(4) -0.0040(3) 0.6547(3) 0.0216(7) Uani 1 1 d . . . . .
C5 C 0.6490(4) 0.0588(3) 0.5584(3) 0.0218(7) Uani 1 1 d . . . . .
C6 C 0.2903(4) 0.1622(4) 0.7876(3) 0.0342(9) Uani 1 1 d . . . . .
H6A H 0.237933 0.097926 0.828133 0.051 Uiso 1 1 calc R U . . .
H6B H 0.241584 0.203547 0.741225 0.051 Uiso 1 1 calc R U . . .
H6C H 0.293831 0.216971 0.842615 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4877(5) -0.0251(4) 0.8640(3) 0.0335(9) Uani 1 1 d . . . . .
H7A H 0.446664 -0.097248 0.864566 0.050 Uiso 1 1 calc R U . . .
H7B H 0.416724 0.030333 0.920390 0.050 Uiso 1 1 calc R U . . .
H7C H 0.572564 -0.043518 0.882771 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7759(5) -0.0968(3) 0.6563(4) 0.0314(8) Uani 1 1 d . . . . .
H8A H 0.796231 -0.086094 0.724011 0.047 Uiso 1 1 calc R U . . .
H8B H 0.862140 -0.090228 0.587988 0.047 Uiso 1 1 calc R U . . .
H8C H 0.746255 -0.174494 0.658141 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7618(4) 0.0358(4) 0.4395(3) 0.0298(8) Uani 1 1 d . . . . .
H9A H 0.854877 0.049757 0.438062 0.045 Uiso 1 1 calc R U . . .
H9B H 0.736279 0.088707 0.385909 0.045 Uiso 1 1 calc R U . . .
H9C H 0.767235 -0.045740 0.417638 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5482(6) 0.2450(4) 0.3544(4) 0.0395(10) Uani 1 1 d . . . . .
H10A H 0.517024 0.174360 0.336502 0.059 Uiso 1 1 calc R U . . .
H10B H 0.652983 0.236090 0.324532 0.059 Uiso 1 1 calc R U . . .
H10C H 0.512788 0.313330 0.319489 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2817(6) 0.3193(4) 0.5502(4) 0.0419(11) Uani 1 1 d . . . . .
H11A H 0.270978 0.385722 0.501988 0.063 Uiso 1 1 calc R U . . .
H11B H 0.238515 0.344239 0.630131 0.063 Uiso 1 1 calc R U . . .
H11C H 0.233751 0.255643 0.539092 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5732(5) 0.3636(3) 0.5629(3) 0.0280(8) Uani 1 1 d . . . . .
C13 C 0.7254(5) 0.3635(3) 0.5236(3) 0.0297(8) Uani 1 1 d . . . . .
C14 C 0.7602(5) 0.4091(3) 0.6093(3) 0.0301(8) Uani 1 1 d . . . . .
H14 H 0.854169 0.413576 0.605144 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6337(5) 0.4465(3) 0.7009(3) 0.0292(8) Uani 1 1 d . . . . .
C16 C 0.5155(4) 0.4183(3) 0.6749(3) 0.0273(8) Uani 1 1 d . . . . .
C17 C 0.3744(5) 0.4499(4) 0.7530(4) 0.0331(9) Uani 1 1 d . . . . .
H17 H 0.295129 0.430371 0.739354 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3548(4) 0.5094(4) 0.8488(4) 0.0326(8) Uani 1 1 d . . . . .
H18 H 0.259794 0.531909 0.901302 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4701(4) 0.5395(3) 0.8741(3) 0.0292(8) Uani 1 1 d . . . . .
H19 H 0.449763 0.582193 0.941730 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6097(4) 0.5079(3) 0.8025(3) 0.0255(7) Uani 1 1 d . . . . .
C21 C 0.8401(6) 0.3274(4) 0.4086(4) 0.0423(11) Uani 1 1 d . . . . .
H21A H 0.932404 0.345978 0.405027 0.063 Uiso 1 1 calc R U . . .
H21B H 0.815888 0.370102 0.348886 0.063 Uiso 1 1 calc R U . . .
H21C H 0.846279 0.242852 0.397444 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7298(4) 0.5368(4) 0.8307(3) 0.0273(8) Uani 1 1 d . . . . .
C23 C 0.7259(5) 0.6494(4) 0.8690(3) 0.0326(8) Uani 1 1 d . . . . .
H23 H 0.647712 0.707803 0.875287 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8356(5) 0.6764(4) 0.8979(4) 0.0398(10) Uani 1 1 d . . . . .
H24 H 0.834291 0.753700 0.921547 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9468(4) 0.5906(4) 0.8921(3) 0.0351(9) Uani 1 1 d . . . . .
H25 H 1.019038 0.609531 0.915336 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9567(5) 0.4795(5) 0.8543(4) 0.0392(10) Uani 1 1 d . . . . .
H26 H 1.035757 0.422396 0.848928 0.047 Uiso 1 1 calc R U . . .
C27 C 0.8452(4) 0.4516(4) 0.8233(3) 0.0330(9) Uani 1 1 d . . . . .
H27 H 0.848935 0.374646 0.797390 0.040 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 Cl2 2.4153(9) . ?
Zr1 Cl1 2.4362(11) . ?
Zr1 C1 2.465(3) . ?
Zr1 C12 2.485(3) . ?
Zr1 C5 2.490(3) . ?
Zr1 C2 2.500(4) . ?
Zr1 C13 2.535(4) . ?
Zr1 C16 2.544(4) . ?
Zr1 C4 2.578(3) . ?
Zr1 C3 2.586(4) . ?
Zr1 C14 2.590(4) . ?
Zr1 C15 2.632(4) . ?
Si1 C10 1.860(4) . ?
Si1 C11 1.867(5) . ?
Si1 C1 1.889(4) . ?
Si1 C12 1.891(4) . ?
C1 C5 1.437(5) . ?
C1 C2 1.445(5) . ?
C2 C3 1.420(5) . ?
C2 C6 1.507(5) . ?
C3 C4 1.408(5) . ?
C3 C7 1.502(5) . ?
C4 C5 1.422(4) . ?
C4 C8 1.502(5) . ?
C5 C9 1.516(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.438(6) . ?
C12 C16 1.454(5) . ?
C13 C14 1.417(5) . ?
C13 C21 1.513(6) . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.426(5) . ?
C15 C16 1.452(5) . ?
C16 C17 1.408(6) . ?
C17 C18 1.361(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 C22 1.489(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.396(6) . ?
C22 C27 1.401(6) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.423(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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
Cl2 Zr1 Cl1 97.20(4) . . ?
Cl2 Zr1 C1 123.28(9) . . ?
Cl1 Zr1 C1 123.08(9) . . ?
Cl2 Zr1 C12 124.46(10) . . ?
Cl1 Zr1 C12 121.64(11) . . ?
C1 Zr1 C12 68.61(12) . . ?
Cl2 Zr1 C5 132.73(8) . . ?
Cl1 Zr1 C5 89.68(9) . . ?
C1 Zr1 C5 33.70(12) . . ?
C12 Zr1 C5 88.90(11) . . ?
Cl2 Zr1 C2 89.65(8) . . ?
Cl1 Zr1 C2 133.65(9) . . ?
C1 Zr1 C2 33.82(11) . . ?
C12 Zr1 C2 89.59(13) . . ?
C5 Zr1 C2 54.80(12) . . ?
Cl2 Zr1 C13 132.96(9) . . ?
Cl1 Zr1 C13 88.73(10) . . ?
C1 Zr1 C13 89.77(12) . . ?
C12 Zr1 C13 33.28(14) . . ?
C5 Zr1 C13 93.71(12) . . ?
C2 Zr1 C13 118.96(12) . . ?
Cl2 Zr1 C16 91.09(9) . . ?
Cl1 Zr1 C16 132.04(10) . . ?
C1 Zr1 C16 89.02(12) . . ?
C12 Zr1 C16 33.59(12) . . ?
C5 Zr1 C16 118.02(11) . . ?
C2 Zr1 C16 93.33(13) . . ?
C13 Zr1 C16 53.68(14) . . ?
Cl2 Zr1 C4 102.85(8) . . ?
Cl1 Zr1 C4 80.03(9) . . ?
C1 Zr1 C4 55.06(11) . . ?
C12 Zr1 C4 120.46(11) . . ?
C5 Zr1 C4 32.54(10) . . ?
C2 Zr1 C4 53.84(12) . . ?
C13 Zr1 C4 124.09(11) . . ?
C16 Zr1 C4 143.49(12) . . ?
Cl2 Zr1 C3 79.66(8) . . ?
Cl1 Zr1 C3 104.06(9) . . ?
C1 Zr1 C3 54.74(11) . . ?
C12 Zr1 C3 120.66(12) . . ?
C5 Zr1 C3 53.43(11) . . ?
C2 Zr1 C3 32.37(11) . . ?
C13 Zr1 C3 143.79(11) . . ?
C16 Zr1 C3 123.89(13) . . ?
C4 Zr1 C3 31.65(11) . . ?
Cl2 Zr1 C14 103.48(9) . . ?
Cl1 Zr1 C14 78.99(10) . . ?
C1 Zr1 C14 120.76(12) . . ?
C12 Zr1 C14 54.83(12) . . ?
C5 Zr1 C14 123.70(12) . . ?
C2 Zr1 C14 143.52(12) . . ?
C13 Zr1 C14 32.07(11) . . ?
C16 Zr1 C14 53.21(14) . . ?
C4 Zr1 C14 148.03(13) . . ?
C3 Zr1 C14 175.42(11) . . ?
Cl2 Zr1 C15 80.88(9) . . ?
Cl1 Zr1 C15 102.58(10) . . ?
C1 Zr1 C15 120.43(11) . . ?
C12 Zr1 C15 54.79(11) . . ?
C5 Zr1 C15 142.91(11) . . ?
C2 Zr1 C15 123.76(13) . . ?
C13 Zr1 C15 52.44(12) . . ?
C16 Zr1 C15 32.52(12) . . ?
C4 Zr1 C15 175.24(11) . . ?
C3 Zr1 C15 148.64(13) . . ?
C14 Zr1 C15 30.96(14) . . ?
C10 Si1 C11 104.5(2) . . ?
C10 Si1 C1 114.02(18) . . ?
C11 Si1 C1 114.4(2) . . ?
C10 Si1 C12 114.7(2) . . ?
C11 Si1 C12 114.43(19) . . ?
C1 Si1 C12 95.13(15) . . ?
C5 C1 C2 105.7(3) . . ?
C5 C1 Si1 124.6(3) . . ?
C2 C1 Si1 125.4(3) . . ?
C5 C1 Zr1 74.11(19) . . ?
C2 C1 Zr1 74.42(19) . . ?
Si1 C1 Zr1 98.49(14) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 C6 123.5(3) . . ?
C1 C2 C6 127.8(3) . . ?
C3 C2 Zr1 77.1(2) . . ?
C1 C2 Zr1 71.8(2) . . ?
C6 C2 Zr1 121.7(3) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 C7 125.2(3) . . ?
C2 C3 C7 125.7(4) . . ?
C4 C3 Zr1 73.9(2) . . ?
C2 C3 Zr1 70.5(2) . . ?
C7 C3 Zr1 126.3(2) . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 C8 125.2(3) . . ?
C5 C4 C8 127.0(3) . . ?
C3 C4 Zr1 74.5(2) . . ?
C5 C4 Zr1 70.35(19) . . ?
C8 C4 Zr1 124.8(2) . . ?
C4 C5 C1 109.4(3) . . ?
C4 C5 C9 122.4(3) . . ?
C1 C5 C9 127.9(3) . . ?
C4 C5 Zr1 77.11(19) . . ?
C1 C5 Zr1 72.18(19) . . ?
C9 C5 Zr1 122.9(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 104.9(3) . . ?
C13 C12 Si1 127.1(3) . . ?
C16 C12 Si1 124.3(3) . . ?
C13 C12 Zr1 75.3(2) . . ?
C16 C12 Zr1 75.44(19) . . ?
Si1 C12 Zr1 97.78(15) . . ?
C14 C13 C12 110.0(4) . . ?
C14 C13 C21 121.0(4) . . ?
C12 C13 C21 129.0(4) . . ?
C14 C13 Zr1 76.1(2) . . ?
C12 C13 Zr1 71.4(2) . . ?
C21 C13 Zr1 121.4(3) . . ?
C15 C14 C13 108.7(4) . . ?
C15 C14 Zr1 76.2(2) . . ?
C13 C14 Zr1 71.8(2) . . ?
C15 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
Zr1 C14 H14 118.2 . . ?
C14 C15 C20 130.8(4) . . ?
C14 C15 C16 107.8(3) . . ?
C20 C15 C16 121.4(4) . . ?
C14 C15 Zr1 72.9(2) . . ?
C20 C15 Zr1 124.7(3) . . ?
C16 C15 Zr1 70.4(2) . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 C12 132.3(4) . . ?
C15 C16 C12 108.5(4) . . ?
C17 C16 Zr1 120.5(3) . . ?
C15 C16 Zr1 77.1(2) . . ?
C12 C16 Zr1 70.98(19) . . ?
C18 C17 C16 118.1(4) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 123.2(4) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 117.0(4) . . ?
C19 C20 C22 121.0(3) . . ?
C15 C20 C22 122.0(3) . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.0(4) . . ?
C23 C22 C20 119.8(4) . . ?
C27 C22 C20 121.1(4) . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 122.4(4) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 118.0(4) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C22 C27 C26 120.4(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?

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
C10 Si1 C1 C5 43.8(4) . . . . ?
C11 Si1 C1 C5 164.0(3) . . . . ?
C12 Si1 C1 C5 -76.2(3) . . . . ?
C10 Si1 C1 C2 -162.8(3) . . . . ?
C11 Si1 C1 C2 -42.6(4) . . . . ?
C12 Si1 C1 C2 77.2(3) . . . . ?
C10 Si1 C1 Zr1 120.35(19) . . . . ?
C11 Si1 C1 Zr1 -119.46(18) . . . . ?
C12 Si1 C1 Zr1 0.34(18) . . . . ?
C5 C1 C2 C3 -1.0(4) . . . . ?
Si1 C1 C2 C3 -158.5(3) . . . . ?
Zr1 C1 C2 C3 -69.1(3) . . . . ?
C5 C1 C2 C6 -175.5(4) . . . . ?
Si1 C1 C2 C6 27.0(5) . . . . ?
Zr1 C1 C2 C6 116.4(4) . . . . ?
C5 C1 C2 Zr1 68.1(2) . . . . ?
Si1 C1 C2 Zr1 -89.4(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C6 C2 C3 C4 175.9(3) . . . . ?
Zr1 C2 C3 C4 -64.4(3) . . . . ?
C1 C2 C3 C7 -173.3(3) . . . . ?
C6 C2 C3 C7 1.5(6) . . . . ?
Zr1 C2 C3 C7 121.2(4) . . . . ?
C1 C2 C3 Zr1 65.5(2) . . . . ?
C6 C2 C3 Zr1 -119.7(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C7 C3 C4 C5 173.7(3) . . . . ?
Zr1 C3 C4 C5 -63.0(2) . . . . ?
C2 C3 C4 C8 -175.9(3) . . . . ?
C7 C3 C4 C8 -1.4(6) . . . . ?
Zr1 C3 C4 C8 121.9(4) . . . . ?
C2 C3 C4 Zr1 62.2(3) . . . . ?
C7 C3 C4 Zr1 -123.3(4) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
C8 C4 C5 C1 175.1(3) . . . . ?
Zr1 C4 C5 C1 -65.6(2) . . . . ?
C3 C4 C5 C9 -173.3(3) . . . . ?
C8 C4 C5 C9 1.7(6) . . . . ?
Zr1 C4 C5 C9 121.0(3) . . . . ?
C3 C4 C5 Zr1 65.7(2) . . . . ?
C8 C4 C5 Zr1 -119.3(4) . . . . ?
C2 C1 C5 C4 0.5(4) . . . . ?
Si1 C1 C5 C4 158.3(3) . . . . ?
Zr1 C1 C5 C4 68.8(2) . . . . ?
C2 C1 C5 C9 173.5(4) . . . . ?
Si1 C1 C5 C9 -28.8(5) . . . . ?
Zr1 C1 C5 C9 -118.2(4) . . . . ?
C2 C1 C5 Zr1 -68.3(2) . . . . ?
Si1 C1 C5 Zr1 89.4(2) . . . . ?
C10 Si1 C12 C13 -42.4(4) . . . . ?
C11 Si1 C12 C13 -163.1(3) . . . . ?
C1 Si1 C12 C13 77.1(3) . . . . ?
C10 Si1 C12 C16 162.6(3) . . . . ?
C11 Si1 C12 C16 41.8(4) . . . . ?
C1 Si1 C12 C16 -78.0(3) . . . . ?
C10 Si1 C12 Zr1 -119.8(2) . . . . ?
C11 Si1 C12 Zr1 119.5(2) . . . . ?
C1 Si1 C12 Zr1 -0.34(18) . . . . ?
C16 C12 C13 C14 3.3(4) . . . . ?
Si1 C12 C13 C14 -155.6(3) . . . . ?
Zr1 C12 C13 C14 -66.9(3) . . . . ?
C16 C12 C13 C21 -174.1(4) . . . . ?
Si1 C12 C13 C21 27.1(6) . . . . ?
Zr1 C12 C13 C21 115.7(4) . . . . ?
C16 C12 C13 Zr1 70.2(2) . . . . ?
Si1 C12 C13 Zr1 -88.7(3) . . . . ?
C12 C13 C14 C15 -3.9(4) . . . . ?
C21 C13 C14 C15 173.6(3) . . . . ?
Zr1 C13 C14 C15 -67.9(3) . . . . ?
C12 C13 C14 Zr1 63.9(3) . . . . ?
C21 C13 C14 Zr1 -118.5(4) . . . . ?
C13 C14 C15 C20 -173.5(4) . . . . ?
Zr1 C14 C15 C20 121.4(4) . . . . ?
C13 C14 C15 C16 2.9(4) . . . . ?
Zr1 C14 C15 C16 -62.1(3) . . . . ?
C13 C14 C15 Zr1 65.0(3) . . . . ?
C14 C15 C16 C17 -178.3(3) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
Zr1 C15 C16 C17 117.9(3) . . . . ?
C14 C15 C16 C12 -0.9(4) . . . . ?
C20 C15 C16 C12 176.0(3) . . . . ?
Zr1 C15 C16 C12 -64.6(2) . . . . ?
C14 C15 C16 Zr1 63.7(3) . . . . ?
C20 C15 C16 Zr1 -119.4(3) . . . . ?
C13 C12 C16 C17 175.6(4) . . . . ?
Si1 C12 C16 C17 -24.8(6) . . . . ?
Zr1 C12 C16 C17 -114.3(4) . . . . ?
C13 C12 C16 C15 -1.5(4) . . . . ?
Si1 C12 C16 C15 158.2(3) . . . . ?
Zr1 C12 C16 C15 68.6(3) . . . . ?
C13 C12 C16 Zr1 -70.1(2) . . . . ?
Si1 C12 C16 Zr1 89.5(2) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C12 C16 C17 C18 -174.7(4) . . . . ?
Zr1 C16 C17 C18 93.9(4) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C18 C19 C20 C15 1.5(6) . . . . ?
C18 C19 C20 C22 -178.4(4) . . . . ?
C14 C15 C20 C19 175.7(4) . . . . ?
C16 C15 C20 C19 -0.3(5) . . . . ?
Zr1 C15 C20 C19 -87.1(4) . . . . ?
C14 C15 C20 C22 -4.3(6) . . . . ?
C16 C15 C20 C22 179.7(3) . . . . ?
Zr1 C15 C20 C22 92.8(4) . . . . ?
C19 C20 C22 C23 -46.2(5) . . . . ?
C15 C20 C22 C23 133.9(4) . . . . ?
C19 C20 C22 C27 131.6(4) . . . . ?
C15 C20 C22 C27 -48.4(5) . . . . ?
C27 C22 C23 C24 0.8(6) . . . . ?
C20 C22 C23 C24 178.5(4) . . . . ?
C22 C23 C24 C25 -2.0(6) . . . . ?
C23 C24 C25 C26 2.7(7) . . . . ?
C24 C25 C26 C27 -1.9(6) . . . . ?
C23 C22 C27 C26 0.0(6) . . . . ?
C20 C22 C27 C26 -177.8(4) . . . . ?
C25 C26 C27 C22 0.6(6) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


####################################################################### 
# 
# 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_3f_Zr_DT462
_database_code_depnum_ccdc_archive 'CCDC 2248329'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 23 novembre 2020                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H60 Cl2 O2 Si Zr'
_chemical_formula_sum            'C42 H60 Cl2 O2 Si Zr'
_chemical_formula_weight         787.11
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2245(8)
_cell_length_b                   9.6841(8)
_cell_length_c                   24.836(2)
_cell_angle_alpha                97.692(3)
_cell_angle_beta                 97.894(3)
_cell_angle_gamma                104.493(5)
_cell_volume                     2094.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.3190
_cell_measurement_theta_max      27.5789
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0899711
_diffrn_orient_matrix_UB_21      -0.0600820
_diffrn_orient_matrix_UB_31      -0.0354952
_diffrn_orient_matrix_UB_12      0.0577522
_diffrn_orient_matrix_UB_22      -0.0223387
_diffrn_orient_matrix_UB_32      0.0888447
_diffrn_orient_matrix_UB_13      -0.0132063
_diffrn_orient_matrix_UB_23      -0.0383232
_diffrn_orient_matrix_UB_33      0.0077904


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             832
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.960

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Total exposition time  [*] :      2 h   1.6 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi       8.0   0.50     34.0     720   0.27 270.94 360.00  23.00 294.82  #
#  2 Omega     8.0   0.50     34.0     192   0.27   3.16 144.00 315.50 294.82  #
#  3 Fast      2.0   1.00     34.0     180   0.00 360.00   0.00  54.74 294.82  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_reflns_av_uneti/neti     0.0518
_diffrn_reflns_av_r_equivalents  0.0556
_diffrn_reflns_number            35561
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             9442
_reflns_number_gt                8450
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+11.1024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9442
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.093

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr2 Zr 0.53782(5) 0.29632(6) 0.14174(2) 0.02483(14) Uani 1 1 d . . . . .
Cl1 Cl 0.38197(18) 0.44775(19) 0.10801(7) 0.0446(4) Uani 1 1 d . . . . .
Cl2 Cl 0.38633(19) 0.18756(19) 0.20510(6) 0.0469(4) Uani 1 1 d . . . . .
Si1 Si 0.85917(16) 0.27625(17) 0.10119(6) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.5429(7) 0.2114(7) 0.0414(2) 0.0343(12) Uani 1 1 d . . . . .
C2 C 0.3966(7) 0.1323(7) 0.0470(3) 0.0393(14) Uani 1 1 d . . . . .
C3 C 0.4119(7) 0.0370(7) 0.0841(3) 0.0396(14) Uani 1 1 d . . . . .
C4 C 0.5704(6) 0.0576(6) 0.1030(2) 0.0327(11) Uani 1 1 d . . . . .
C5 C 0.6552(6) 0.1660(6) 0.0758(2) 0.0306(11) Uani 1 1 d . . . . .
C6 C 0.5680(8) 0.3139(9) 0.0013(3) 0.0474(16) Uani 1 1 d . . . . .
H6A H 0.525283 0.262156 -0.035546 0.071 Uiso 1 1 calc R U . . .
H6B H 0.675137 0.356143 0.003870 0.071 Uiso 1 1 calc R U . . .
H6C H 0.519529 0.389085 0.009738 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2505(8) 0.1386(10) 0.0132(3) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.238711 0.234565 0.020915 0.088 Uiso 1 1 calc R U . . .
H7B H 0.166224 0.070694 0.022367 0.088 Uiso 1 1 calc R U . . .
H7C H 0.253437 0.114406 -0.025365 0.088 Uiso 1 1 calc R U . . .
C8 C 0.2844(8) -0.0753(8) 0.0984(4) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.218829 -0.028240 0.116010 0.086 Uiso 1 1 calc R U . . .
H8B H 0.325940 -0.129749 0.123022 0.086 Uiso 1 1 calc R U . . .
H8C H 0.227045 -0.139546 0.065298 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6281(8) -0.0352(7) 0.1402(3) 0.0463(15) Uani 1 1 d . . . . .
H9A H 0.589960 -0.135237 0.123055 0.069 Uiso 1 1 calc R U . . .
H9B H 0.593754 -0.021465 0.174827 0.069 Uiso 1 1 calc R U . . .
H9C H 0.737318 -0.008011 0.146549 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9897(7) 0.1665(8) 0.1224(3) 0.0460(15) Uani 1 1 d . . . . .
H10A H 1.090552 0.229111 0.135745 0.069 Uiso 1 1 calc R U . . .
H10B H 0.991127 0.096767 0.091287 0.069 Uiso 1 1 calc R U . . .
H10C H 0.954756 0.117046 0.151206 0.069 Uiso 1 1 calc R U . . .
C11 C 0.9506(8) 0.3761(9) 0.0495(3) 0.0492(16) Uani 1 1 d . . . . .
H11A H 0.908376 0.455573 0.044500 0.074 Uiso 1 1 calc R U . . .
H11B H 0.931916 0.311446 0.014863 0.074 Uiso 1 1 calc R U . . .
H11C H 1.058244 0.412335 0.062575 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8169(6) 0.3947(6) 0.1595(2) 0.0285(10) Uani 1 1 d . . . . .
C13 C 0.7583(6) 0.5179(6) 0.1575(2) 0.0299(11) Uani 1 1 d . . . . .
C14 C 0.6876(6) 0.5409(6) 0.2037(2) 0.0309(11) Uani 1 1 d . . . . .
H14 H 0.636158 0.610944 0.210444 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7085(6) 0.4383(6) 0.2385(2) 0.0290(11) Uani 1 1 d . . . . .
C16 C 0.7867(6) 0.3475(6) 0.2109(2) 0.0274(10) Uani 1 1 d . . . . .
C17 C 0.7717(7) 0.6178(6) 0.1157(3) 0.0396(13) Uani 1 1 d . . . . .
H17A H 0.690578 0.665035 0.115356 0.048 Uiso 1 1 calc R U . . .
H17B H 0.760280 0.561527 0.079249 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9242(9) 0.7318(9) 0.1289(4) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.941339 0.779623 0.166547 0.100 Uiso 1 1 calc R U . . .
H18B H 0.924037 0.801645 0.104833 0.100 Uiso 1 1 calc R U . . .
H18C H 1.003737 0.686406 0.123547 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8327(6) 0.2418(6) 0.2382(2) 0.0326(11) Uani 1 1 d . . . . .
H19 H 0.888161 0.186252 0.221262 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7984(7) 0.2190(7) 0.2886(2) 0.0379(13) Uani 1 1 d . . . . .
C21 C 0.8538(10) 0.1073(9) 0.3180(3) 0.0538(18) Uani 1 1 d . . . . .
C22 C 0.7170(13) -0.0153(10) 0.3233(4) 0.075(3) Uani 1 1 d . . . . .
H22A H 0.650547 0.024400 0.343279 0.113 Uiso 1 1 calc R U . . .
H22B H 0.752200 -0.083345 0.342696 0.113 Uiso 1 1 calc R U . . .
H22C H 0.662826 -0.063617 0.287130 0.113 Uiso 1 1 calc R U . . .
C23 C 0.9552(14) 0.0388(13) 0.2850(5) 0.088(3) Uani 1 1 d . . . . .
H23A H 0.898748 -0.008020 0.249006 0.132 Uiso 1 1 calc R U . . .
H23B H 0.987623 -0.031278 0.304032 0.132 Uiso 1 1 calc R U . . .
H23C H 1.042742 0.112875 0.281373 0.132 Uiso 1 1 calc R U . . .
C24 C 0.9503(13) 0.1789(13) 0.3752(4) 0.085(3) Uani 1 1 d . . . . .
H24A H 1.038874 0.250673 0.370911 0.128 Uiso 1 1 calc R U . . .
H24B H 0.980959 0.106537 0.393264 0.128 Uiso 1 1 calc R U . . .
H24C H 0.891095 0.224114 0.397037 0.128 Uiso 1 1 calc R U . . .
C25 C 0.7117(7) 0.3075(7) 0.3137(2) 0.0372(13) Uani 1 1 d . . . . .
O26 O 0.6742(7) 0.2787(6) 0.36382(19) 0.0564(13) Uani 1 1 d . . . . .
C27 C 0.5136(12) 0.2411(11) 0.3662(4) 0.074(3) Uani 1 1 d . . . . .
H27A H 0.479048 0.326940 0.368620 0.112 Uiso 1 1 calc R U . . .
H27B H 0.496917 0.197214 0.398086 0.112 Uiso 1 1 calc R U . . .
H27C H 0.458209 0.173985 0.333493 0.112 Uiso 1 1 calc R U . . .
C28 C 0.6730(7) 0.4187(7) 0.2915(2) 0.0340(12) Uani 1 1 d . . . . .
C29 C 0.6023(7) 0.5199(7) 0.3212(2) 0.0356(12) Uani 1 1 d . . . . .
C30 C 0.6741(8) 0.5947(7) 0.3739(2) 0.0391(13) Uani 1 1 d . . . . .
H30 H 0.767245 0.582219 0.388591 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6121(8) 0.6872(6) 0.4053(2) 0.0384(13) Uani 1 1 d . . . . .
C32 C 0.4689(8) 0.7001(7) 0.3817(3) 0.0421(14) Uani 1 1 d . . . . .
C33 C 0.3981(8) 0.6375(7) 0.3265(3) 0.0441(15) Uani 1 1 d . . . . .
C34 C 0.4684(7) 0.5463(7) 0.2979(3) 0.0420(14) Uani 1 1 d . . . . .
H34 H 0.423774 0.501579 0.261788 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7071(9) 0.7668(8) 0.4623(3) 0.0491(16) Uani 1 1 d . . . . .
C36 C 0.8769(10) 0.8014(11) 0.4600(4) 0.073(3) Uani 1 1 d . . . . .
H36A H 0.895655 0.843621 0.427910 0.109 Uiso 1 1 calc R U . . .
H36B H 0.908339 0.713779 0.458071 0.109 Uiso 1 1 calc R U . . .
H36C H 0.933497 0.868407 0.492548 0.109 Uiso 1 1 calc R U . . .
C37 C 0.6796(13) 0.6685(12) 0.5050(4) 0.083(3) Uani 1 1 d . . . . .
H37A H 0.713759 0.584269 0.495079 0.125 Uiso 1 1 calc R U . . .
H37B H 0.572894 0.639393 0.506282 0.125 Uiso 1 1 calc R U . . .
H37C H 0.734880 0.719907 0.540648 0.125 Uiso 1 1 calc R U . . .
C38 C 0.6787(15) 0.9123(12) 0.4819(5) 0.093(4) Uani 1 1 d . . . . .
H38A H 0.748403 0.959662 0.515520 0.139 Uiso 1 1 calc R U . . .
H38B H 0.576212 0.896838 0.488504 0.139 Uiso 1 1 calc R U . . .
H38C H 0.693765 0.971992 0.454173 0.139 Uiso 1 1 calc R U . . .
O39 O 0.3945(7) 0.7806(6) 0.4129(2) 0.0593(14) Uani 1 1 d . . . . .
C40 C 0.3085(13) 0.7030(14) 0.4484(5) 0.089(3) Uani 1 1 d . . . . .
H40A H 0.219389 0.735836 0.451151 0.134 Uiso 1 1 calc R U . . .
H40B H 0.369731 0.719879 0.484451 0.134 Uiso 1 1 calc R U . . .
H40C H 0.278689 0.601280 0.433589 0.134 Uiso 1 1 calc R U . . .
C41 C 0.2542(9) 0.6662(10) 0.2962(4) 0.066(2) Uani 1 1 d . . . . .
C42 C 0.2737(15) 0.8254(14) 0.2998(8) 0.126(6) Uani 1 1 d . . . . .
H42A H 0.302467 0.871982 0.337805 0.189 Uiso 1 1 calc R U . . .
H42B H 0.351599 0.864614 0.279750 0.189 Uiso 1 1 calc R U . . .
H42C H 0.179587 0.841667 0.284203 0.189 Uiso 1 1 calc R U . . .
C43 C 0.1108(12) 0.609(2) 0.3220(8) 0.146(7) Uani 1 1 d . . . . .
H43A H 0.092187 0.506723 0.320882 0.219 Uiso 1 1 calc R U . . .
H43B H 0.127547 0.657269 0.359613 0.219 Uiso 1 1 calc R U . . .
H43C H 0.024409 0.628573 0.301359 0.219 Uiso 1 1 calc R U . . .
C44 C 0.2090(16) 0.589(2) 0.2373(5) 0.134(7) Uani 1 1 d . . . . .
H44A H 0.197211 0.487368 0.236081 0.201 Uiso 1 1 calc R U . . .
H44B H 0.114487 0.603946 0.221260 0.201 Uiso 1 1 calc R U . . .
H44C H 0.286499 0.626893 0.216807 0.201 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
Zr2 Cl2 2.4186(16) . ?
Zr2 Cl1 2.4439(16) . ?
Zr2 C5 2.463(5) . ?
Zr2 C12 2.465(5) . ?
Zr2 C4 2.489(5) . ?
Zr2 C13 2.503(5) . ?
Zr2 C1 2.528(5) . ?
Zr2 C16 2.566(5) . ?
Zr2 C14 2.587(5) . ?
Zr2 C3 2.613(6) . ?
Zr2 C2 2.622(6) . ?
Zr2 C15 2.671(5) . ?
Si1 C10 1.864(7) . ?
Si1 C12 1.871(6) . ?
Si1 C11 1.875(7) . ?
Si1 C5 1.888(6) . ?
C1 C2 1.411(9) . ?
C1 C5 1.442(8) . ?
C1 C6 1.499(9) . ?
C2 C3 1.406(10) . ?
C2 C7 1.507(9) . ?
C3 C4 1.428(8) . ?
C3 C8 1.507(9) . ?
C4 C5 1.447(8) . ?
C4 C9 1.508(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.432(8) . ?
C12 C16 1.452(7) . ?
C13 C14 1.416(8) . ?
C13 C17 1.506(8) . ?
C14 C15 1.431(8) . ?
C14 H14 0.9300 . ?
C15 C28 1.426(8) . ?
C15 C16 1.433(8) . ?
C16 C19 1.419(8) . ?
C17 C18 1.518(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.365(8) . ?
C19 H19 0.9300 . ?
C20 C25 1.448(9) . ?
C20 C21 1.532(9) . ?
C21 C22 1.535(13) . ?
C21 C23 1.537(13) . ?
C21 C24 1.540(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.374(9) . ?
C25 O26 1.383(7) . ?
O26 C27 1.446(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.479(8) . ?
C29 C34 1.388(9) . ?
C29 C30 1.395(8) . ?
C30 C31 1.389(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.412(10) . ?
C31 C35 1.548(8) . ?
C32 O39 1.389(8) . ?
C32 C33 1.417(9) . ?
C33 C34 1.396(9) . ?
C33 C41 1.540(10) . ?
C34 H34 0.9300 . ?
C35 C37 1.524(12) . ?
C35 C38 1.526(12) . ?
C35 C36 1.528(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O39 C40 1.430(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.496(16) . ?
C41 C44 1.503(14) . ?
C41 C43 1.557(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
Cl2 Zr2 Cl1 99.71(7) . . ?
Cl2 Zr2 C5 125.17(15) . . ?
Cl1 Zr2 C5 118.86(14) . . ?
Cl2 Zr2 C12 126.02(13) . . ?
Cl1 Zr2 C12 118.46(13) . . ?
C5 Zr2 C12 68.60(18) . . ?
Cl2 Zr2 C4 91.23(15) . . ?
Cl1 Zr2 C4 133.46(15) . . ?
C5 Zr2 C4 33.97(19) . . ?
C12 Zr2 C4 88.64(18) . . ?
Cl2 Zr2 C13 130.88(14) . . ?
Cl1 Zr2 C13 86.28(13) . . ?
C5 Zr2 C13 91.39(19) . . ?
C12 Zr2 C13 33.49(17) . . ?
C4 Zr2 C13 119.42(18) . . ?
Cl2 Zr2 C1 131.64(15) . . ?
Cl1 Zr2 C1 86.19(14) . . ?
C5 Zr2 C1 33.56(18) . . ?
C12 Zr2 C1 89.97(19) . . ?
C4 Zr2 C1 54.7(2) . . ?
C13 Zr2 C1 97.2(2) . . ?
Cl2 Zr2 C16 92.56(13) . . ?
Cl1 Zr2 C16 133.98(13) . . ?
C5 Zr2 C16 87.31(17) . . ?
C12 Zr2 C16 33.47(17) . . ?
C4 Zr2 C16 89.92(18) . . ?
C13 Zr2 C16 53.79(17) . . ?
C1 Zr2 C16 117.39(18) . . ?
Cl2 Zr2 C14 100.07(14) . . ?
Cl1 Zr2 C14 81.18(13) . . ?
C5 Zr2 C14 121.83(19) . . ?
C12 Zr2 C14 54.84(18) . . ?
C4 Zr2 C14 141.26(18) . . ?
C13 Zr2 C14 32.26(18) . . ?
C1 Zr2 C14 128.2(2) . . ?
C16 Zr2 C14 52.94(17) . . ?
Cl2 Zr2 C3 79.64(15) . . ?
Cl1 Zr2 C3 105.52(16) . . ?
C5 Zr2 C3 54.59(19) . . ?
C12 Zr2 C3 119.92(19) . . ?
C4 Zr2 C3 32.39(19) . . ?
C13 Zr2 C3 145.73(19) . . ?
C1 Zr2 C3 52.9(2) . . ?
C16 Zr2 C3 120.33(19) . . ?
C14 Zr2 C3 173.3(2) . . ?
Cl2 Zr2 C2 101.59(16) . . ?
Cl1 Zr2 C2 80.21(15) . . ?
C5 Zr2 C2 54.21(18) . . ?
C12 Zr2 C2 120.34(18) . . ?
C4 Zr2 C2 53.3(2) . . ?
C13 Zr2 C2 127.4(2) . . ?
C1 Zr2 C2 31.7(2) . . ?
C16 Zr2 C2 140.26(18) . . ?
C14 Zr2 C2 153.5(2) . . ?
C3 Zr2 C2 31.2(2) . . ?
Cl2 Zr2 C15 79.32(13) . . ?
Cl1 Zr2 C15 107.89(13) . . ?
C5 Zr2 C15 118.47(18) . . ?
C12 Zr2 C15 54.45(17) . . ?
C4 Zr2 C15 118.60(18) . . ?
C13 Zr2 C15 52.96(18) . . ?
C1 Zr2 C15 144.38(18) . . ?
C16 Zr2 C15 31.68(17) . . ?
C14 Zr2 C15 31.54(17) . . ?
C3 Zr2 C15 142.9(2) . . ?
C2 Zr2 C15 171.67(18) . . ?
C10 Si1 C12 114.8(3) . . ?
C10 Si1 C11 104.2(3) . . ?
C12 Si1 C11 114.5(3) . . ?
C10 Si1 C5 113.7(3) . . ?
C12 Si1 C5 95.3(2) . . ?
C11 Si1 C5 114.9(3) . . ?
C2 C1 C5 108.9(6) . . ?
C2 C1 C6 122.7(6) . . ?
C5 C1 C6 128.2(6) . . ?
C2 C1 Zr2 77.8(3) . . ?
C5 C1 Zr2 70.8(3) . . ?
C6 C1 Zr2 122.3(4) . . ?
C3 C2 C1 108.8(5) . . ?
C3 C2 C7 126.4(6) . . ?
C1 C2 C7 124.4(7) . . ?
C3 C2 Zr2 74.1(3) . . ?
C1 C2 Zr2 70.4(3) . . ?
C7 C2 Zr2 127.0(4) . . ?
C2 C3 C4 108.1(5) . . ?
C2 C3 C8 126.2(6) . . ?
C4 C3 C8 125.6(7) . . ?
C2 C3 Zr2 74.8(3) . . ?
C4 C3 Zr2 69.0(3) . . ?
C8 C3 Zr2 125.2(4) . . ?
C3 C4 C5 108.4(5) . . ?
C3 C4 C9 122.1(6) . . ?
C5 C4 C9 129.2(5) . . ?
C3 C4 Zr2 78.6(3) . . ?
C5 C4 Zr2 72.0(3) . . ?
C9 C4 Zr2 120.8(4) . . ?
C1 C5 C4 105.8(5) . . ?
C1 C5 Si1 124.8(5) . . ?
C4 C5 Si1 125.3(4) . . ?
C1 C5 Zr2 75.7(3) . . ?
C4 C5 Zr2 74.0(3) . . ?
Si1 C5 Zr2 97.8(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 105.4(5) . . ?
C13 C12 Si1 128.3(4) . . ?
C16 C12 Si1 123.2(4) . . ?
C13 C12 Zr2 74.7(3) . . ?
C16 C12 Zr2 77.1(3) . . ?
Si1 C12 Zr2 98.2(2) . . ?
C14 C13 C12 109.7(5) . . ?
C14 C13 C17 122.2(5) . . ?
C12 C13 C17 128.0(5) . . ?
C14 C13 Zr2 77.1(3) . . ?
C12 C13 Zr2 71.8(3) . . ?
C17 C13 Zr2 120.2(4) . . ?
C13 C14 C15 108.6(5) . . ?
C13 C14 Zr2 70.6(3) . . ?
C15 C14 Zr2 77.5(3) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
Zr2 C14 H14 118.0 . . ?
C28 C15 C14 133.0(5) . . ?
C28 C15 C16 120.3(5) . . ?
C14 C15 C16 106.6(5) . . ?
C28 C15 Zr2 125.6(4) . . ?
C14 C15 Zr2 71.0(3) . . ?
C16 C15 Zr2 70.1(3) . . ?
C19 C16 C15 118.8(5) . . ?
C19 C16 C12 131.4(5) . . ?
C15 C16 C12 109.6(5) . . ?
C19 C16 Zr2 124.2(4) . . ?
C15 C16 Zr2 78.2(3) . . ?
C12 C16 Zr2 69.4(3) . . ?
C13 C17 C18 111.4(5) . . ?
C13 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C13 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 122.2(5) . . ?
C20 C19 H19 118.9 . . ?
C16 C19 H19 118.9 . . ?
C19 C20 C25 117.3(5) . . ?
C19 C20 C21 121.0(6) . . ?
C25 C20 C21 121.7(6) . . ?
C20 C21 C22 109.8(7) . . ?
C20 C21 C23 111.1(6) . . ?
C22 C21 C23 107.5(8) . . ?
C20 C21 C24 110.9(7) . . ?
C22 C21 C24 110.6(8) . . ?
C23 C21 C24 106.8(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 O26 120.3(6) . . ?
C28 C25 C20 123.6(5) . . ?
O26 C25 C20 116.0(5) . . ?
C25 O26 C27 115.9(6) . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 C15 117.5(5) . . ?
C25 C28 C29 122.8(5) . . ?
C15 C28 C29 119.7(5) . . ?
C34 C29 C30 118.5(6) . . ?
C34 C29 C28 122.3(5) . . ?
C30 C29 C28 119.1(6) . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 116.6(5) . . ?
C30 C31 C35 116.9(6) . . ?
C32 C31 C35 126.5(6) . . ?
O39 C32 C31 119.4(6) . . ?
O39 C32 C33 117.8(6) . . ?
C31 C32 C33 122.8(6) . . ?
C34 C33 C32 116.4(6) . . ?
C34 C33 C41 118.8(6) . . ?
C32 C33 C41 124.8(6) . . ?
C29 C34 C33 122.5(6) . . ?
C29 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C37 C35 C38 110.4(8) . . ?
C37 C35 C36 106.6(8) . . ?
C38 C35 C36 105.3(8) . . ?
C37 C35 C31 109.7(6) . . ?
C38 C35 C31 114.1(7) . . ?
C36 C35 C31 110.3(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 O39 C40 114.4(7) . . ?
O39 C40 H40A 109.5 . . ?
O39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C44 111.1(12) . . ?
C42 C41 C33 110.5(7) . . ?
C44 C41 C33 112.8(7) . . ?
C42 C41 C43 105.5(11) . . ?
C44 C41 C43 103.7(11) . . ?
C33 C41 C43 112.9(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.1(7) . . . . ?
C6 C1 C2 C3 174.7(6) . . . . ?
Zr2 C1 C2 C3 -64.6(4) . . . . ?
C5 C1 C2 C7 -173.5(6) . . . . ?
C6 C1 C2 C7 1.4(9) . . . . ?
Zr2 C1 C2 C7 122.0(6) . . . . ?
C5 C1 C2 Zr2 64.5(4) . . . . ?
C6 C1 C2 Zr2 -120.7(6) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C7 C2 C3 C4 174.1(6) . . . . ?
Zr2 C2 C3 C4 -61.4(4) . . . . ?
C1 C2 C3 C8 -174.9(6) . . . . ?
C7 C2 C3 C8 -1.7(10) . . . . ?
Zr2 C2 C3 C8 122.8(6) . . . . ?
C1 C2 C3 Zr2 62.3(4) . . . . ?
C7 C2 C3 Zr2 -124.5(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C8 C3 C4 C5 174.5(6) . . . . ?
Zr2 C3 C4 C5 -66.5(4) . . . . ?
C2 C3 C4 C9 -175.5(5) . . . . ?
C8 C3 C4 C9 0.3(9) . . . . ?
Zr2 C3 C4 C9 119.4(6) . . . . ?
C2 C3 C4 Zr2 65.1(4) . . . . ?
C8 C3 C4 Zr2 -119.0(6) . . . . ?
C2 C1 C5 C4 -0.8(6) . . . . ?
C6 C1 C5 C4 -175.2(6) . . . . ?
Zr2 C1 C5 C4 68.4(4) . . . . ?
C2 C1 C5 Si1 -158.8(4) . . . . ?
C6 C1 C5 Si1 26.8(8) . . . . ?
Zr2 C1 C5 Si1 -89.6(4) . . . . ?
C2 C1 C5 Zr2 -69.2(4) . . . . ?
C6 C1 C5 Zr2 116.4(6) . . . . ?
C3 C4 C5 C1 1.3(6) . . . . ?
C9 C4 C5 C1 174.9(6) . . . . ?
Zr2 C4 C5 C1 -69.6(4) . . . . ?
C3 C4 C5 Si1 159.2(4) . . . . ?
C9 C4 C5 Si1 -27.2(8) . . . . ?
Zr2 C4 C5 Si1 88.3(4) . . . . ?
C3 C4 C5 Zr2 70.9(4) . . . . ?
C9 C4 C5 Zr2 -115.5(6) . . . . ?
C10 Si1 C5 C1 -159.4(5) . . . . ?
C12 Si1 C5 C1 80.6(5) . . . . ?
C11 Si1 C5 C1 -39.5(6) . . . . ?
C10 Si1 C5 C4 46.8(6) . . . . ?
C12 Si1 C5 C4 -73.3(5) . . . . ?
C11 Si1 C5 C4 166.7(5) . . . . ?
C10 Si1 C5 Zr2 122.7(3) . . . . ?
C12 Si1 C5 Zr2 2.6(2) . . . . ?
C11 Si1 C5 Zr2 -117.4(3) . . . . ?
C10 Si1 C12 C13 161.2(5) . . . . ?
C11 Si1 C12 C13 40.7(6) . . . . ?
C5 Si1 C12 C13 -79.7(5) . . . . ?
C10 Si1 C12 C16 -41.9(5) . . . . ?
C11 Si1 C12 C16 -162.4(4) . . . . ?
C5 Si1 C12 C16 77.3(5) . . . . ?
C10 Si1 C12 Zr2 -121.8(3) . . . . ?
C11 Si1 C12 Zr2 117.7(3) . . . . ?
C5 Si1 C12 Zr2 -2.6(2) . . . . ?
C16 C12 C13 C14 -3.2(6) . . . . ?
Si1 C12 C13 C14 156.9(4) . . . . ?
Zr2 C12 C13 C14 68.5(4) . . . . ?
C16 C12 C13 C17 173.9(5) . . . . ?
Si1 C12 C13 C17 -26.0(8) . . . . ?
Zr2 C12 C13 C17 -114.5(6) . . . . ?
C16 C12 C13 Zr2 -71.6(3) . . . . ?
Si1 C12 C13 Zr2 88.5(4) . . . . ?
C12 C13 C14 C15 3.9(6) . . . . ?
C17 C13 C14 C15 -173.4(5) . . . . ?
Zr2 C13 C14 C15 68.9(4) . . . . ?
C12 C13 C14 Zr2 -65.0(4) . . . . ?
C17 C13 C14 Zr2 117.7(5) . . . . ?
C13 C14 C15 C28 174.3(6) . . . . ?
Zr2 C14 C15 C28 -121.4(6) . . . . ?
C13 C14 C15 C16 -2.9(6) . . . . ?
Zr2 C14 C15 C16 61.4(4) . . . . ?
C13 C14 C15 Zr2 -64.3(4) . . . . ?
C28 C15 C16 C19 -2.3(8) . . . . ?
C14 C15 C16 C19 175.3(5) . . . . ?
Zr2 C15 C16 C19 -122.7(5) . . . . ?
C28 C15 C16 C12 -176.7(5) . . . . ?
C14 C15 C16 C12 0.9(6) . . . . ?
Zr2 C15 C16 C12 62.9(3) . . . . ?
C28 C15 C16 Zr2 120.4(5) . . . . ?
C14 C15 C16 Zr2 -62.0(4) . . . . ?
C13 C12 C16 C19 -172.1(5) . . . . ?
Si1 C12 C16 C19 26.5(8) . . . . ?
Zr2 C12 C16 C19 118.0(6) . . . . ?
C13 C12 C16 C15 1.3(6) . . . . ?
Si1 C12 C16 C15 -160.1(4) . . . . ?
Zr2 C12 C16 C15 -68.6(4) . . . . ?
C13 C12 C16 Zr2 69.9(3) . . . . ?
Si1 C12 C16 Zr2 -91.5(4) . . . . ?
C14 C13 C17 C18 95.0(7) . . . . ?
C12 C13 C17 C18 -81.8(8) . . . . ?
Zr2 C13 C17 C18 -171.5(5) . . . . ?
C15 C16 C19 C20 3.3(8) . . . . ?
C12 C16 C19 C20 176.3(6) . . . . ?
Zr2 C16 C19 C20 -91.9(6) . . . . ?
C16 C19 C20 C25 0.1(9) . . . . ?
C16 C19 C20 C21 -178.1(6) . . . . ?
C19 C20 C21 C22 -115.3(8) . . . . ?
C25 C20 C21 C22 66.5(9) . . . . ?
C19 C20 C21 C23 3.5(11) . . . . ?
C25 C20 C21 C23 -174.7(8) . . . . ?
C19 C20 C21 C24 122.2(8) . . . . ?
C25 C20 C21 C24 -56.0(10) . . . . ?
C19 C20 C25 C28 -5.1(9) . . . . ?
C21 C20 C25 C28 173.2(6) . . . . ?
C19 C20 C25 O26 177.9(6) . . . . ?
C21 C20 C25 O26 -3.9(9) . . . . ?
C28 C25 O26 C27 60.4(9) . . . . ?
C20 C25 O26 C27 -122.5(7) . . . . ?
O26 C25 C28 C15 -177.1(5) . . . . ?
C20 C25 C28 C15 6.0(9) . . . . ?
O26 C25 C28 C29 5.1(9) . . . . ?
C20 C25 C28 C29 -171.8(6) . . . . ?
C14 C15 C28 C25 -179.1(6) . . . . ?
C16 C15 C28 C25 -2.2(8) . . . . ?
Zr2 C15 C28 C25 84.0(6) . . . . ?
C14 C15 C28 C29 -1.3(9) . . . . ?
C16 C15 C28 C29 175.6(5) . . . . ?
Zr2 C15 C28 C29 -98.1(6) . . . . ?
C25 C28 C29 C34 -127.2(7) . . . . ?
C15 C28 C29 C34 55.1(9) . . . . ?
C25 C28 C29 C30 54.6(9) . . . . ?
C15 C28 C29 C30 -123.2(6) . . . . ?
C34 C29 C30 C31 4.3(10) . . . . ?
C28 C29 C30 C31 -177.4(6) . . . . ?
C29 C30 C31 C32 1.4(10) . . . . ?
C29 C30 C31 C35 -178.1(6) . . . . ?
C30 C31 C32 O39 174.3(6) . . . . ?
C35 C31 C32 O39 -6.3(10) . . . . ?
C30 C31 C32 C33 -7.6(10) . . . . ?
C35 C31 C32 C33 171.9(7) . . . . ?
O39 C32 C33 C34 -174.3(6) . . . . ?
C31 C32 C33 C34 7.6(11) . . . . ?
O39 C32 C33 C41 7.4(11) . . . . ?
C31 C32 C33 C41 -170.7(8) . . . . ?
C30 C29 C34 C33 -4.3(10) . . . . ?
C28 C29 C34 C33 177.5(7) . . . . ?
C32 C33 C34 C29 -1.4(11) . . . . ?
C41 C33 C34 C29 177.0(7) . . . . ?
C30 C31 C35 C37 -83.5(9) . . . . ?
C32 C31 C35 C37 97.0(10) . . . . ?
C30 C31 C35 C38 151.9(8) . . . . ?
C32 C31 C35 C38 -27.5(11) . . . . ?
C30 C31 C35 C36 33.7(9) . . . . ?
C32 C31 C35 C36 -145.8(8) . . . . ?
C31 C32 O39 C40 -83.8(9) . . . . ?
C33 C32 O39 C40 98.0(9) . . . . ?
C34 C33 C41 C42 -125.6(11) . . . . ?
C32 C33 C41 C42 52.7(14) . . . . ?
C34 C33 C41 C44 -0.6(14) . . . . ?
C32 C33 C41 C44 177.7(11) . . . . ?
C34 C33 C41 C43 116.5(11) . . . . ?
C32 C33 C41 C43 -65.2(12) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_3b-Hf_DT1501
_database_code_depnum_ccdc_archive 'CCDC 2248324'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 23 juillet 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H30 Cl2 Hf Si'
_chemical_formula_sum            'C27 H30 Cl2 Hf Si'
_chemical_formula_weight         631.99
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2320(15)
_cell_length_b                   11.6128(15)
_cell_length_c                   12.8244(17)
_cell_angle_alpha                87.756(5)
_cell_angle_beta                 67.625(5)
_cell_angle_gamma                81.863(5)
_cell_volume                     1394.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.9867
_cell_measurement_theta_max      27.7943
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0785489
_diffrn_orient_matrix_UB_21      0.0695777
_diffrn_orient_matrix_UB_31      0.0193206
_diffrn_orient_matrix_UB_12      -0.0119770
_diffrn_orient_matrix_UB_22      -0.0510767
_diffrn_orient_matrix_UB_32      0.0694009
_diffrn_orient_matrix_UB_13      0.0735997
_diffrn_orient_matrix_UB_23      0.0249460
_diffrn_orient_matrix_UB_33      0.0327618


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             624
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_T_max  0.699

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Total exposition time  [*] :      2 h  32.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      20.0   1.00     34.0     360   0.27 270.94 360.00  23.00 150.00  #
#  2 Omega    20.0   1.00     34.0      96   0.27   3.16   0.00 315.50 150.00  #
#  3 Fast      2.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_uneti/neti     0.0373
_diffrn_reflns_av_r_equivalents  0.0444
_diffrn_reflns_number            25695
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             6317
_reflns_number_gt                5555
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

Squeeze procedure was used to remove the contribution of disordered solvent
molecule(s).
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+4.3325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6317
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.491
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.127

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.35017(2) 0.78061(2) 0.31737(2) 0.03640(8) Uani 1 1 d . . . . .
Cl1 Cl 0.42278(19) 0.76207(13) 0.11790(12) 0.0535(4) Uani 1 1 d . . . . .
Cl2 Cl 0.10180(18) 0.84482(15) 0.35749(17) 0.0611(4) Uani 1 1 d . . . . .
Si1 Si 0.5239(2) 0.73366(14) 0.48883(14) 0.0466(4) Uani 1 1 d . . . . .
C1 C 0.3507(4) 0.9390(3) 0.4412(2) 0.0406(12) Uani 1 1 d G . . . .
C2 C 0.3428(4) 0.9999(3) 0.3451(3) 0.0401(12) Uani 1 1 d G . . . .
C3 C 0.4715(4) 0.9650(3) 0.2518(2) 0.0419(12) Uani 1 1 d G . . . .
C4 C 0.5589(3) 0.8825(3) 0.2903(3) 0.0416(12) Uani 1 1 d G . . . .
C5 C 0.4843(4) 0.8665(3) 0.4073(3) 0.0398(12) Uani 1 1 d G . . . .
C6 C 0.2387(8) 0.9631(6) 0.5583(5) 0.0543(16) Uani 1 1 d . . . . .
H6A H 0.235540 1.043458 0.580866 0.081 Uiso 1 1 calc R U . . .
H6B H 0.262538 0.909560 0.611450 0.081 Uiso 1 1 calc R U . . .
H6C H 0.145341 0.951981 0.558752 0.081 Uiso 1 1 calc R U . . .
C7 C 0.2258(8) 1.0922(5) 0.3427(6) 0.0575(17) Uani 1 1 d . . . . .
H7A H 0.256154 1.168912 0.340306 0.086 Uiso 1 1 calc R U . . .
H7B H 0.140070 1.087207 0.410647 0.086 Uiso 1 1 calc R U . . .
H7C H 0.204787 1.080706 0.275746 0.086 Uiso 1 1 calc R U . . .
C8 C 0.5119(9) 1.0183(7) 0.1372(5) 0.0628(19) Uani 1 1 d . . . . .
H8A H 0.427465 1.034611 0.117716 0.094 Uiso 1 1 calc R U . . .
H8B H 0.584666 0.964099 0.081320 0.094 Uiso 1 1 calc R U . . .
H8C H 0.550095 1.090934 0.137849 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7085(7) 0.8338(7) 0.2149(6) 0.0585(16) Uani 1 1 d . . . . .
H9A H 0.758876 0.795160 0.260881 0.088 Uiso 1 1 calc R U . . .
H9B H 0.759009 0.897085 0.173179 0.088 Uiso 1 1 calc R U . . .
H9C H 0.704840 0.777327 0.161537 0.088 Uiso 1 1 calc R U . . .
C10 C 0.7183(9) 0.6803(6) 0.4507(7) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.761179 0.735528 0.479404 0.098 Uiso 1 1 calc R U . . .
H10B H 0.766252 0.673443 0.368440 0.098 Uiso 1 1 calc R U . . .
H10C H 0.729251 0.604029 0.484178 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4495(10) 0.7566(6) 0.6448(6) 0.068(2) Uani 1 1 d . . . . .
H11A H 0.345312 0.773708 0.672104 0.102 Uiso 1 1 calc R U . . .
H11B H 0.487867 0.822132 0.663525 0.102 Uiso 1 1 calc R U . . .
H11C H 0.476334 0.686172 0.680723 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4257(4) 0.6354(3) 0.4355(3) 0.0453(13) Uani 1 1 d G . . . .
C13 C 0.2751(4) 0.6400(4) 0.4759(3) 0.0471(14) Uani 1 1 d G . . . .
C14 C 0.2407(3) 0.5906(4) 0.3917(3) 0.0437(12) Uani 1 1 d G . . . .
H14 H 0.147530 0.582509 0.396366 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3701(4) 0.5554(3) 0.2991(3) 0.0423(12) Uani 1 1 d G . . . .
C16 C 0.4844(3) 0.5831(4) 0.3262(3) 0.0423(12) Uani 1 1 d G . . . .
C17 C 0.6260(7) 0.5501(5) 0.2490(6) 0.0509(15) Uani 1 1 d . . . . .
H17 H 0.705048 0.568906 0.263442 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6457(7) 0.4908(6) 0.1535(6) 0.0523(15) Uani 1 1 d . . . . .
H18 H 0.740345 0.468328 0.101363 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5307(7) 0.4611(5) 0.1287(5) 0.0478(13) Uani 1 1 d . . . . .
H19 H 0.550941 0.418154 0.061579 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3918(6) 0.4925(5) 0.1985(5) 0.0424(12) Uani 1 1 d . . . . .
C21 C 0.1630(9) 0.6723(7) 0.5888(6) 0.0666(19) Uani 1 1 d . . . . .
H21A H 0.077855 0.636817 0.598110 0.100 Uiso 1 1 calc R U . . .
H21B H 0.138505 0.757093 0.595204 0.100 Uiso 1 1 calc R U . . .
H21C H 0.198556 0.644197 0.647412 0.100 Uiso 1 1 calc R U . . .
C22 C 0.2721(4) 0.4632(3) 0.1697(4) 0.0452(13) Uani 1 1 d G . . . .
C23 C 0.2789(4) 0.3511(3) 0.1320(4) 0.0542(15) Uani 1 1 d G . . . .
H23 H 0.357385 0.294075 0.127122 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1708(5) 0.3226(3) 0.1014(4) 0.068(2) Uani 1 1 d G . . . .
H24 H 0.175452 0.245936 0.075567 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0560(4) 0.4061(4) 0.1085(4) 0.0650(19) Uani 1 1 d G . . . .
H25 H -0.017868 0.386515 0.087543 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0492(4) 0.5182(4) 0.1462(4) 0.0632(18) Uani 1 1 d G . . . .
H26 H -0.029255 0.575233 0.151075 0.076 Uiso 1 1 calc R U . . .
C27 C 0.1573(4) 0.5468(3) 0.1768(4) 0.0560(16) Uani 1 1 d G . . . .
H27 H 0.152677 0.623374 0.202631 0.067 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
Hf1 Cl1 2.3860(14) . ?
Hf1 Cl2 2.4036(17) . ?
Hf1 C5 2.427(4) . ?
Hf1 C12 2.461(4) . ?
Hf1 C1 2.478(4) . ?
Hf1 C4 2.491(4) . ?
Hf1 C13 2.509(4) . ?
Hf1 C16 2.523(4) . ?
Hf1 C2 2.571(4) . ?
Hf1 C3 2.579(4) . ?
Hf1 C14 2.599(4) . ?
Hf1 C15 2.607(4) . ?
Si1 C11 1.864(7) . ?
Si1 C10 1.875(8) . ?
Si1 C5 1.912(3) . ?
Si1 C12 1.921(3) . ?
C1 C5 1.4200 . ?
C1 C2 1.4200 . ?
C1 C6 1.510(6) . ?
C2 C3 1.4200 . ?
C2 C7 1.498(7) . ?
C3 C4 1.4200 . ?
C3 C8 1.501(6) . ?
C4 C5 1.4200 . ?
C4 C9 1.506(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4200 . ?
C12 C16 1.4200 . ?
C13 C14 1.4200 . ?
C13 C21 1.486(8) . ?
C14 C15 1.4200 . ?
C14 H14 0.9500 . ?
C15 C16 1.4200 . ?
C15 C20 1.434(6) . ?
C16 C17 1.417(7) . ?
C17 C18 1.361(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(8) . ?
C19 H19 0.9500 . ?
C20 C22 1.491(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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
Cl1 Hf1 Cl2 96.69(7) . . ?
Cl1 Hf1 C5 123.58(10) . . ?
Cl2 Hf1 C5 122.77(10) . . ?
Cl1 Hf1 C12 124.27(10) . . ?
Cl2 Hf1 C12 121.12(10) . . ?
C5 Hf1 C12 70.23(10) . . ?
Cl1 Hf1 C1 132.76(8) . . ?
Cl2 Hf1 C1 89.41(10) . . ?
C5 Hf1 C1 33.6 . . ?
C12 Hf1 C1 90.17(11) . . ?
Cl1 Hf1 C4 90.13(9) . . ?
Cl2 Hf1 C4 133.98(9) . . ?
C5 Hf1 C4 33.5 . . ?
C12 Hf1 C4 90.28(11) . . ?
C1 Hf1 C4 55.08(6) . . ?
Cl1 Hf1 C13 133.22(9) . . ?
Cl2 Hf1 C13 88.13(10) . . ?
C5 Hf1 C13 90.30(12) . . ?
C12 Hf1 C13 33.2 . . ?
C1 Hf1 C13 93.63(11) . . ?
C4 Hf1 C13 119.01(13) . . ?
Cl1 Hf1 C16 91.28(9) . . ?
Cl2 Hf1 C16 131.97(9) . . ?
C5 Hf1 C16 89.64(11) . . ?
C12 Hf1 C16 33.1 . . ?
C1 Hf1 C16 118.46(12) . . ?
C4 Hf1 C16 93.08(11) . . ?
C13 Hf1 C16 54.33(5) . . ?
Cl1 Hf1 C2 102.50(9) . . ?
Cl2 Hf1 C2 80.20(9) . . ?
C5 Hf1 C2 54.64(6) . . ?
C12 Hf1 C2 121.73(10) . . ?
C1 Hf1 C2 32.6 . . ?
C4 Hf1 C2 53.96(6) . . ?
C13 Hf1 C2 124.10(11) . . ?
C16 Hf1 C2 143.60(11) . . ?
Cl1 Hf1 C3 79.28(8) . . ?
Cl2 Hf1 C3 104.53(9) . . ?
C5 Hf1 C3 54.55(6) . . ?
C12 Hf1 C3 121.71(11) . . ?
C1 Hf1 C3 54.00(5) . . ?
C4 Hf1 C3 32.5 . . ?
C13 Hf1 C3 144.19(11) . . ?
C16 Hf1 C3 123.48(11) . . ?
C2 Hf1 C3 32.0 . . ?
Cl1 Hf1 C14 103.23(9) . . ?
Cl2 Hf1 C14 78.84(9) . . ?
C5 Hf1 C14 121.35(10) . . ?
C12 Hf1 C14 53.93(5) . . ?
C1 Hf1 C14 123.86(11) . . ?
C4 Hf1 C14 143.35(11) . . ?
C13 Hf1 C14 32.2 . . ?
C16 Hf1 C14 53.28(5) . . ?
C2 Hf1 C14 148.38(12) . . ?
C3 Hf1 C14 175.64(11) . . ?
Cl1 Hf1 C15 80.45(8) . . ?
Cl2 Hf1 C15 103.09(9) . . ?
C5 Hf1 C15 120.78(10) . . ?
C12 Hf1 C15 53.83(5) . . ?
C1 Hf1 C15 143.39(10) . . ?
C4 Hf1 C15 122.92(11) . . ?
C13 Hf1 C15 53.33(5) . . ?
C16 Hf1 C15 32.1 . . ?
C2 Hf1 C15 175.39(10) . . ?
C3 Hf1 C15 147.30(12) . . ?
C14 Hf1 C15 31.7 . . ?
C11 Si1 C10 105.2(4) . . ?
C11 Si1 C5 114.0(3) . . ?
C10 Si1 C5 114.8(3) . . ?
C11 Si1 C12 114.5(3) . . ?
C10 Si1 C12 114.3(3) . . ?
C5 Si1 C12 94.37(19) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 128.9(4) . . ?
C2 C1 C6 122.7(4) . . ?
C5 C1 Hf1 71.19(15) . . ?
C2 C1 Hf1 77.31(15) . . ?
C6 C1 Hf1 122.9(4) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 125.2(4) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 Hf1 74.27(15) . . ?
C1 C2 Hf1 70.10(15) . . ?
C7 C2 Hf1 125.1(4) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.9(4) . . ?
C2 C3 C8 124.7(4) . . ?
C4 C3 Hf1 70.34(15) . . ?
C2 C3 Hf1 73.72(15) . . ?
C8 C3 Hf1 127.2(4) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 122.2(4) . . ?
C5 C4 C9 129.6(4) . . ?
C3 C4 Hf1 77.18(15) . . ?
C5 C4 Hf1 70.77(15) . . ?
C9 C4 Hf1 122.1(4) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 Si1 124.1(2) . . ?
C4 C5 Si1 124.4(2) . . ?
C1 C5 Hf1 75.18(16) . . ?
C4 C5 Hf1 75.69(16) . . ?
Si1 C5 Hf1 98.40(17) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 108.0 . . ?
C13 C12 Si1 124.7(2) . . ?
C16 C12 Si1 123.3(2) . . ?
C13 C12 Hf1 75.27(15) . . ?
C16 C12 Hf1 75.86(15) . . ?
Si1 C12 Hf1 97.00(17) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C21 131.0(4) . . ?
C14 C13 C21 120.5(4) . . ?
C12 C13 Hf1 71.54(15) . . ?
C14 C13 Hf1 77.36(15) . . ?
C21 C13 Hf1 123.6(4) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Hf1 74.49(15) . . ?
C13 C14 Hf1 70.42(14) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Hf1 C14 H14 120.8 . . ?
C16 C15 C14 108.0 . . ?
C16 C15 C20 122.9(4) . . ?
C14 C15 C20 128.9(4) . . ?
C16 C15 Hf1 70.70(15) . . ?
C14 C15 Hf1 73.85(15) . . ?
C20 C15 Hf1 125.5(3) . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 C12 133.2(4) . . ?
C15 C16 C12 108.0 . . ?
C17 C16 Hf1 121.0(3) . . ?
C15 C16 Hf1 77.21(15) . . ?
C12 C16 Hf1 71.07(15) . . ?
C18 C17 C16 118.1(6) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 122.7(6) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C15 115.7(5) . . ?
C19 C20 C22 121.3(5) . . ?
C15 C20 C22 123.0(5) . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C20 118.8(3) . . ?
C27 C22 C20 121.1(3) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C3 173.8(5) . . . . ?
Hf1 C1 C2 C3 -65.12(15) . . . . ?
C5 C1 C2 C7 -175.3(5) . . . . ?
C6 C1 C2 C7 -1.6(6) . . . . ?
Hf1 C1 C2 C7 119.5(5) . . . . ?
C5 C1 C2 Hf1 65.12(15) . . . . ?
C6 C1 C2 Hf1 -121.1(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 175.4(5) . . . . ?
Hf1 C2 C3 C4 -62.39(14) . . . . ?
C1 C2 C3 C8 -173.3(5) . . . . ?
C7 C2 C3 C8 2.1(6) . . . . ?
Hf1 C2 C3 C8 124.3(5) . . . . ?
C1 C2 C3 Hf1 62.39(14) . . . . ?
C7 C2 C3 Hf1 -122.2(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C8 C3 C4 C5 173.1(5) . . . . ?
Hf1 C3 C4 C5 -64.59(15) . . . . ?
C2 C3 C4 C9 -175.4(5) . . . . ?
C8 C3 C4 C9 -2.2(6) . . . . ?
Hf1 C3 C4 C9 120.1(5) . . . . ?
C2 C3 C4 Hf1 64.59(15) . . . . ?
C8 C3 C4 Hf1 -122.3(5) . . . . ?
C2 C1 C5 C4 0.0 . . . . ?
C6 C1 C5 C4 -173.2(5) . . . . ?
Hf1 C1 C5 C4 69.22(15) . . . . ?
C2 C1 C5 Si1 -159.4(3) . . . . ?
C6 C1 C5 Si1 27.3(6) . . . . ?
Hf1 C1 C5 Si1 -90.2(2) . . . . ?
C2 C1 C5 Hf1 -69.22(15) . . . . ?
C6 C1 C5 Hf1 117.5(5) . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C9 C4 C5 C1 174.9(6) . . . . ?
Hf1 C4 C5 C1 -68.87(15) . . . . ?
C3 C4 C5 Si1 159.3(3) . . . . ?
C9 C4 C5 Si1 -25.8(6) . . . . ?
Hf1 C4 C5 Si1 90.5(3) . . . . ?
C3 C4 C5 Hf1 68.87(15) . . . . ?
C9 C4 C5 Hf1 -116.2(5) . . . . ?
C16 C12 C13 C14 0.0 . . . . ?
Si1 C12 C13 C14 157.8(3) . . . . ?
Hf1 C12 C13 C14 69.45(15) . . . . ?
C16 C12 C13 C21 171.7(6) . . . . ?
Si1 C12 C13 C21 -30.5(6) . . . . ?
Hf1 C12 C13 C21 -118.9(5) . . . . ?
C16 C12 C13 Hf1 -69.45(15) . . . . ?
Si1 C12 C13 Hf1 88.4(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C21 C13 C14 C15 -172.7(5) . . . . ?
Hf1 C13 C14 C15 65.54(15) . . . . ?
C12 C13 C14 Hf1 -65.54(15) . . . . ?
C21 C13 C14 Hf1 121.7(5) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
Hf1 C14 C15 C16 62.88(14) . . . . ?
C13 C14 C15 C20 174.2(5) . . . . ?
Hf1 C14 C15 C20 -123.0(4) . . . . ?
C13 C14 C15 Hf1 -62.88(14) . . . . ?
C14 C15 C16 C17 176.5(5) . . . . ?
C20 C15 C16 C17 1.9(5) . . . . ?
Hf1 C15 C16 C17 -118.6(4) . . . . ?
C14 C15 C16 C12 0.0 . . . . ?
C20 C15 C16 C12 -174.6(5) . . . . ?
Hf1 C15 C16 C12 64.94(15) . . . . ?
C14 C15 C16 Hf1 -64.94(15) . . . . ?
C20 C15 C16 Hf1 120.5(4) . . . . ?
C13 C12 C16 C17 -175.7(6) . . . . ?
Si1 C12 C16 C17 26.1(6) . . . . ?
Hf1 C12 C16 C17 115.2(5) . . . . ?
C13 C12 C16 C15 0.0 . . . . ?
Si1 C12 C16 C15 -158.2(3) . . . . ?
Hf1 C12 C16 C15 -69.05(15) . . . . ?
C13 C12 C16 Hf1 69.05(15) . . . . ?
Si1 C12 C16 Hf1 -89.1(2) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C12 C16 C17 C18 173.8(5) . . . . ?
Hf1 C16 C17 C18 -93.5(6) . . . . ?
C16 C17 C18 C19 0.0(10) . . . . ?
C17 C18 C19 C20 1.4(10) . . . . ?
C18 C19 C20 C15 -1.1(8) . . . . ?
C18 C19 C20 C22 178.4(5) . . . . ?
C16 C15 C20 C19 -0.5(7) . . . . ?
C14 C15 C20 C19 -173.9(4) . . . . ?
Hf1 C15 C20 C19 88.2(5) . . . . ?
C16 C15 C20 C22 180.0(4) . . . . ?
C14 C15 C20 C22 6.6(7) . . . . ?
Hf1 C15 C20 C22 -91.3(5) . . . . ?
C19 C20 C22 C23 46.2(6) . . . . ?
C15 C20 C22 C23 -134.3(4) . . . . ?
C19 C20 C22 C27 -131.8(5) . . . . ?
C15 C20 C22 C27 47.6(6) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C20 C22 C23 C24 -178.1(4) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C20 C22 C27 C26 178.0(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


####################################################################### 
# 
# 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_3k-Zr_MAP118
_database_code_depnum_ccdc_archive 'CCDC 2248331'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 12 decembre 2022                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H34 Cl2 Si Zr'
_chemical_formula_sum            'C35 H34 Cl2 Si Zr'
_chemical_formula_weight         644.83
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   10.8073(10)
_cell_length_b                   17.0431(16)
_cell_length_c                   15.6166(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.240(4)
_cell_angle_gamma                90
_cell_volume                     2871.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.2340
_cell_measurement_theta_max      27.4851
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0313543
_diffrn_orient_matrix_UB_21      0.0322066
_diffrn_orient_matrix_UB_31      0.0810486
_diffrn_orient_matrix_UB_12      0.0014419
_diffrn_orient_matrix_UB_22      -0.0547001
_diffrn_orient_matrix_UB_32      0.0211786
_diffrn_orient_matrix_UB_13      0.0614644
_diffrn_orient_matrix_UB_23      -0.0051837
_diffrn_orient_matrix_UB_33      -0.0175734


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1328
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.975

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        5                                        #
# Total number of frames [*] :      291                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Rotation speed         [*] :    60.00 sec./deg.                              #
# Total exposition time  [*] :      4 h    51 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     5.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    5.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   60.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  4 Omega   60.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  5 Omega   60.0  1.00    34.0    97   97.0    0.1   99.7  144.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0316
_diffrn_reflns_av_r_equivalents  0.0417
_diffrn_reflns_number            33115
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             6571
_reflns_number_gt                5690
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+2.2226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6571
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.064

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.80738(2) 0.55492(2) 0.67905(2) 0.01313(5) Uani 1 1 d . . . . .
Cl2 Cl 0.87136(5) 0.68935(3) 0.69355(3) 0.02288(11) Uani 1 1 d . . . . .
Cl1 Cl 1.01111(4) 0.49483(3) 0.66619(3) 0.02347(11) Uani 1 1 d . . . . .
C1 C 0.76729(17) 0.45152(11) 0.78642(12) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.85030(17) 0.50215(11) 0.83420(11) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.79143(18) 0.57499(12) 0.84378(12) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.67141(17) 0.57053(11) 0.80133(12) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.65354(17) 0.49303(11) 0.76638(11) 0.0170(4) Uani 1 1 d . . . . .
C6 C 0.79519(19) 0.36616(11) 0.77318(13) 0.0235(4) Uani 1 1 d . . . . .
H6A H 0.878029 0.360745 0.751369 0.035 Uiso 1 1 calc R U . . .
H6B H 0.733576 0.343802 0.731648 0.035 Uiso 1 1 calc R U . . .
H6C H 0.792176 0.338240 0.827883 0.035 Uiso 1 1 calc R U . . .
C7 C 0.97329(19) 0.47785(13) 0.87478(13) 0.0257(4) Uani 1 1 d . . . . .
H7A H 1.016661 0.524061 0.898773 0.039 Uiso 1 1 calc R U . . .
H7B H 1.023123 0.453605 0.831431 0.039 Uiso 1 1 calc R U . . .
H7C H 0.960535 0.440001 0.920694 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8418(2) 0.64269(13) 0.89595(13) 0.0273(5) Uani 1 1 d . . . . .
H8A H 0.832778 0.632046 0.956950 0.041 Uiso 1 1 calc R U . . .
H8B H 0.795869 0.690430 0.879407 0.041 Uiso 1 1 calc R U . . .
H8C H 0.929663 0.649918 0.885641 0.041 Uiso 1 1 calc R U . . .
C9 C 0.57810(19) 0.63574(12) 0.80442(13) 0.0246(4) Uani 1 1 d . . . . .
H9A H 0.543179 0.636613 0.860979 0.037 Uiso 1 1 calc R U . . .
H9B H 0.511548 0.627120 0.760161 0.037 Uiso 1 1 calc R U . . .
H9C H 0.618731 0.686004 0.794142 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5060(2) 0.35783(12) 0.66841(14) 0.0264(4) Uani 1 1 d . . . . .
H10A H 0.476571 0.337516 0.722346 0.040 Uiso 1 1 calc R U . . .
H10B H 0.583160 0.331245 0.655587 0.040 Uiso 1 1 calc R U . . .
H10C H 0.443113 0.348182 0.621883 0.040 Uiso 1 1 calc R U . . .
C11 C 0.37744(18) 0.50740(13) 0.69008(14) 0.0260(4) Uani 1 1 d . . . . .
H11A H 0.324710 0.495786 0.638519 0.039 Uiso 1 1 calc R U . . .
H11B H 0.384287 0.564369 0.697461 0.039 Uiso 1 1 calc R U . . .
H11C H 0.340724 0.484411 0.740264 0.039 Uiso 1 1 calc R U . . .
C12 C 0.62291(17) 0.50961(11) 0.59019(11) 0.0161(4) Uani 1 1 d . . . . .
C13 C 0.72868(17) 0.47555(11) 0.55192(11) 0.0169(4) Uani 1 1 d . . . . .
C14 C 0.76073(19) 0.39006(11) 0.54404(13) 0.0230(4) Uani 1 1 d . . . . .
H14A H 0.837017 0.384751 0.513457 0.035 Uiso 1 1 calc R U . . .
H14B H 0.692979 0.362713 0.512136 0.035 Uiso 1 1 calc R U . . .
H14C H 0.773094 0.367027 0.601381 0.035 Uiso 1 1 calc R U . . .
C15 C 0.80099(17) 0.53450(11) 0.51671(11) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.878176 0.526911 0.491666 0.020 Uiso 1 1 calc R U . . .
C16 C 0.73919(16) 0.60734(11) 0.52491(11) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.62942(17) 0.59291(11) 0.57084(11) 0.0159(4) Uani 1 1 d . . . . .
C18 C 0.76472(17) 0.68345(11) 0.49506(11) 0.0160(4) Uani 1 1 d . . . . .
C19 C 0.87645(17) 0.70777(11) 0.44635(12) 0.0169(4) Uani 1 1 d . . . . .
H19 H 0.937690 0.664423 0.440276 0.020 Uiso 1 1 calc R U . . .
C20 C 0.93149(18) 0.77947(11) 0.49327(12) 0.0178(4) Uani 1 1 d . . . . .
C21 C 1.05235(18) 0.78940(12) 0.52465(12) 0.0209(4) Uani 1 1 d . . . . .
H21 H 1.111082 0.748373 0.519936 0.025 Uiso 1 1 calc R U . . .
C22 C 1.0874(2) 0.86036(12) 0.56340(13) 0.0258(4) Uani 1 1 d . . . . .
H22 H 1.170263 0.867405 0.585619 0.031 Uiso 1 1 calc R U . . .
C23 C 1.0028(2) 0.92040(12) 0.56978(13) 0.0247(4) Uani 1 1 d . . . . .
H23 H 1.027970 0.968687 0.595675 0.030 Uiso 1 1 calc R U . . .
C24 C 0.88009(19) 0.91043(12) 0.53824(12) 0.0212(4) Uani 1 1 d . . . . .
H24 H 0.821609 0.951653 0.542556 0.025 Uiso 1 1 calc R U . . .
C25 C 0.84511(17) 0.83995(11) 0.50079(12) 0.0179(4) Uani 1 1 d . . . . .
C26 C 0.71625(17) 0.81900(11) 0.46297(12) 0.0174(4) Uani 1 1 d . . . . .
H26 H 0.654281 0.861832 0.469579 0.021 Uiso 1 1 calc R U . . .
C27 C 0.73565(17) 0.79891(11) 0.36947(12) 0.0179(4) Uani 1 1 d . . . . .
C28 C 0.67917(18) 0.83374(12) 0.29772(13) 0.0222(4) Uani 1 1 d . . . . .
H28 H 0.621126 0.874992 0.303558 0.027 Uiso 1 1 calc R U . . .
C29 C 0.70805(19) 0.80785(13) 0.21662(13) 0.0261(4) Uani 1 1 d . . . . .
H29 H 0.668950 0.831261 0.166943 0.031 Uiso 1 1 calc R U . . .
C30 C 0.79299(19) 0.74849(13) 0.20804(13) 0.0258(4) Uani 1 1 d . . . . .
H30 H 0.812676 0.731715 0.152420 0.031 Uiso 1 1 calc R U . . .
C31 C 0.85036(18) 0.71278(12) 0.28015(13) 0.0215(4) Uani 1 1 d . . . . .
H31 H 0.908063 0.671386 0.274054 0.026 Uiso 1 1 calc R U . . .
C32 C 0.82203(17) 0.73850(11) 0.36049(12) 0.0173(4) Uani 1 1 d . . . . .
C33 C 0.68060(17) 0.74242(11) 0.50592(11) 0.0168(4) Uani 1 1 d . . . . .
C34 C 0.57263(17) 0.72915(11) 0.55147(12) 0.0175(4) Uani 1 1 d . . . . .
H34 H 0.516686 0.771239 0.559104 0.021 Uiso 1 1 calc R U . . .
C35 C 0.54740(17) 0.65677(11) 0.58470(12) 0.0171(4) Uani 1 1 d . . . . .
H35 H 0.476085 0.649206 0.616615 0.021 Uiso 1 1 calc R U . . .
Si1 Si 0.53441(5) 0.46492(3) 0.67866(3) 0.01657(11) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              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 Cl2 2.4000(5) . ?
Zr1 Cl1 2.4469(5) . ?
Zr1 C5 2.4481(18) . ?
Zr1 C12 2.4867(18) . ?
Zr1 C1 2.4874(18) . ?
Zr1 C4 2.4888(19) . ?
Zr1 C13 2.5108(18) . ?
Zr1 C15 2.5559(18) . ?
Zr1 C17 2.5703(17) . ?
Zr1 C2 2.6015(18) . ?
Zr1 C3 2.6105(19) . ?
Zr1 C16 2.6335(18) . ?
C1 C2 1.425(3) . ?
C1 C5 1.437(3) . ?
C1 C6 1.502(3) . ?
C2 C3 1.407(3) . ?
C2 C7 1.498(3) . ?
C3 C4 1.425(3) . ?
C3 C8 1.497(3) . ?
C4 C5 1.438(3) . ?
C4 C9 1.503(3) . ?
C5 Si1 1.8879(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si1 1.856(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.862(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.442(3) . ?
C12 C17 1.454(3) . ?
C12 Si1 1.8849(19) . ?
C13 C15 1.404(3) . ?
C13 C14 1.504(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.419(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.411(3) . ?
C16 C17 1.442(3) . ?
C17 C35 1.428(3) . ?
C18 C33 1.372(3) . ?
C18 C19 1.521(3) . ?
C19 C32 1.526(2) . ?
C19 C20 1.528(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.379(3) . ?
C20 C25 1.400(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.524(3) . ?
C26 C27 1.526(3) . ?
C26 C33 1.527(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.380(3) . ?
C27 C32 1.402(3) . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H31 0.9500 . ?
C33 C34 1.419(3) . ?
C34 C35 1.372(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

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
Cl2 Zr1 Cl1 98.717(19) . . ?
Cl2 Zr1 C5 124.04(5) . . ?
Cl1 Zr1 C5 120.53(5) . . ?
Cl2 Zr1 C12 124.52(4) . . ?
Cl1 Zr1 C12 121.40(5) . . ?
C5 Zr1 C12 68.21(6) . . ?
Cl2 Zr1 C1 132.29(5) . . ?
Cl1 Zr1 C1 87.17(5) . . ?
C5 Zr1 C1 33.85(6) . . ?
C12 Zr1 C1 89.51(6) . . ?
Cl2 Zr1 C4 90.29(5) . . ?
Cl1 Zr1 C4 132.91(5) . . ?
C5 Zr1 C4 33.86(6) . . ?
C12 Zr1 C4 88.38(6) . . ?
C1 Zr1 C4 54.94(6) . . ?
Cl2 Zr1 C13 132.21(4) . . ?
Cl1 Zr1 C13 88.61(4) . . ?
C5 Zr1 C13 89.88(6) . . ?
C12 Zr1 C13 33.53(6) . . ?
C1 Zr1 C13 95.00(6) . . ?
C4 Zr1 C13 118.42(6) . . ?
Cl2 Zr1 C15 102.42(4) . . ?
Cl1 Zr1 C15 80.54(4) . . ?
C5 Zr1 C15 120.85(6) . . ?
C12 Zr1 C15 55.14(6) . . ?
C1 Zr1 C15 125.18(6) . . ?
C4 Zr1 C15 142.33(6) . . ?
C13 Zr1 C15 32.16(6) . . ?
Cl2 Zr1 C17 91.29(4) . . ?
Cl1 Zr1 C17 134.01(4) . . ?
C5 Zr1 C17 88.18(6) . . ?
C12 Zr1 C17 33.37(6) . . ?
C1 Zr1 C17 117.99(6) . . ?
C4 Zr1 C17 91.44(6) . . ?
C13 Zr1 C17 53.73(6) . . ?
C15 Zr1 C17 53.48(6) . . ?
Cl2 Zr1 C2 101.94(4) . . ?
Cl1 Zr1 C2 79.50(4) . . ?
C5 Zr1 C2 54.77(6) . . ?
C12 Zr1 C2 120.49(6) . . ?
C1 Zr1 C2 32.42(6) . . ?
C4 Zr1 C2 53.43(6) . . ?
C13 Zr1 C2 125.79(6) . . ?
C15 Zr1 C2 150.47(6) . . ?
C17 Zr1 C2 141.89(6) . . ?
Cl2 Zr1 C3 79.43(4) . . ?
Cl1 Zr1 C3 104.22(5) . . ?
C5 Zr1 C3 54.74(6) . . ?
C12 Zr1 C3 119.67(6) . . ?
C1 Zr1 C3 53.48(6) . . ?
C4 Zr1 C3 32.34(6) . . ?
C13 Zr1 C3 144.24(6) . . ?
C15 Zr1 C3 174.66(6) . . ?
C17 Zr1 C3 121.75(6) . . ?
C2 Zr1 C3 31.32(6) . . ?
Cl2 Zr1 C16 80.02(4) . . ?
Cl1 Zr1 C16 105.88(4) . . ?
C5 Zr1 C16 119.45(6) . . ?
C12 Zr1 C16 54.63(6) . . ?
C1 Zr1 C16 143.72(6) . . ?
C4 Zr1 C16 121.21(6) . . ?
C13 Zr1 C16 52.79(6) . . ?
C15 Zr1 C16 31.69(6) . . ?
C17 Zr1 C16 32.14(6) . . ?
C2 Zr1 C16 174.03(6) . . ?
C3 Zr1 C16 145.66(6) . . ?
C2 C1 C5 108.74(17) . . ?
C2 C1 C6 122.22(17) . . ?
C5 C1 C6 128.50(17) . . ?
C2 C1 Zr1 78.20(11) . . ?
C5 C1 Zr1 71.58(10) . . ?
C6 C1 Zr1 123.32(13) . . ?
C3 C2 C1 108.36(17) . . ?
C3 C2 C7 126.49(18) . . ?
C1 C2 C7 124.85(18) . . ?
C3 C2 Zr1 74.69(11) . . ?
C1 C2 Zr1 69.38(10) . . ?
C7 C2 Zr1 126.64(13) . . ?
C2 C3 C4 107.98(17) . . ?
C2 C3 C8 125.82(18) . . ?
C4 C3 C8 126.00(18) . . ?
C2 C3 Zr1 73.99(11) . . ?
C4 C3 Zr1 69.12(10) . . ?
C8 C3 Zr1 126.52(13) . . ?
C3 C4 C5 108.95(17) . . ?
C3 C4 C9 122.69(17) . . ?
C5 C4 C9 127.98(17) . . ?
C3 C4 Zr1 78.54(11) . . ?
C5 C4 Zr1 71.52(10) . . ?
C9 C4 Zr1 122.00(13) . . ?
C1 C5 C4 105.94(16) . . ?
C1 C5 Si1 124.95(14) . . ?
C4 C5 Si1 125.44(14) . . ?
C1 C5 Zr1 74.57(10) . . ?
C4 C5 Zr1 74.62(10) . . ?
Si1 C5 Zr1 99.32(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 104.96(16) . . ?
C13 C12 Si1 126.03(14) . . ?
C17 C12 Si1 125.41(14) . . ?
C13 C12 Zr1 74.15(10) . . ?
C17 C12 Zr1 76.47(10) . . ?
Si1 C12 Zr1 98.08(7) . . ?
C15 C13 C12 110.25(16) . . ?
C15 C13 C14 121.68(17) . . ?
C12 C13 C14 128.00(17) . . ?
C15 C13 Zr1 75.69(10) . . ?
C12 C13 Zr1 72.32(10) . . ?
C14 C13 Zr1 121.15(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 108.39(16) . . ?
C13 C15 Zr1 72.15(10) . . ?
C16 C15 Zr1 77.17(10) . . ?
C13 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
Zr1 C15 H15 116.9 . . ?
C18 C16 C15 132.29(17) . . ?
C18 C16 C17 120.19(16) . . ?
C15 C16 C17 107.48(16) . . ?
C18 C16 Zr1 124.34(12) . . ?
C15 C16 Zr1 71.14(10) . . ?
C17 C16 Zr1 71.52(10) . . ?
C35 C17 C16 118.73(16) . . ?
C35 C17 C12 132.45(17) . . ?
C16 C17 C12 108.71(16) . . ?
C35 C17 Zr1 122.70(12) . . ?
C16 C17 Zr1 76.34(10) . . ?
C12 C17 Zr1 70.16(10) . . ?
C33 C18 C16 119.29(17) . . ?
C33 C18 C19 114.37(16) . . ?
C16 C18 C19 126.26(16) . . ?
C18 C19 C32 104.80(14) . . ?
C18 C19 C20 106.06(15) . . ?
C32 C19 C20 105.50(15) . . ?
C18 C19 H19 113.2 . . ?
C32 C19 H19 113.2 . . ?
C20 C19 H19 113.2 . . ?
C21 C20 C25 120.16(18) . . ?
C21 C20 C19 127.13(17) . . ?
C25 C20 C19 112.68(16) . . ?
C20 C21 C22 119.25(19) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.66(19) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.22(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.13(18) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C20 120.57(18) . . ?
C24 C25 C26 126.22(17) . . ?
C20 C25 C26 113.21(16) . . ?
C25 C26 C27 104.56(15) . . ?
C25 C26 C33 106.13(15) . . ?
C27 C26 C33 106.28(15) . . ?
C25 C26 H26 113.1 . . ?
C27 C26 H26 113.1 . . ?
C33 C26 H26 113.1 . . ?
C28 C27 C32 120.08(18) . . ?
C28 C27 C26 127.04(18) . . ?
C32 C27 C26 112.88(16) . . ?
C27 C28 C29 119.37(19) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.38(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.69(19) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 118.97(19) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C27 120.49(17) . . ?
C31 C32 C19 126.56(17) . . ?
C27 C32 C19 112.95(16) . . ?
C18 C33 C34 120.98(17) . . ?
C18 C33 C26 112.73(16) . . ?
C34 C33 C26 126.28(16) . . ?
C35 C34 C33 121.32(17) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C17 119.33(17) . . ?
C34 C35 H35 120.3 . . ?
C17 C35 H35 120.3 . . ?
C10 Si1 C11 104.07(10) . . ?
C10 Si1 C12 115.00(9) . . ?
C11 Si1 C12 114.57(9) . . ?
C10 Si1 C5 114.51(9) . . ?
C11 Si1 C5 114.80(9) . . ?
C12 Si1 C5 94.35(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.6(2) . . . . ?
C6 C1 C2 C3 -172.84(17) . . . . ?
Zr1 C1 C2 C3 65.04(13) . . . . ?
C5 C1 C2 C7 173.33(17) . . . . ?
C6 C1 C2 C7 1.1(3) . . . . ?
Zr1 C1 C2 C7 -121.00(18) . . . . ?
C5 C1 C2 Zr1 -65.68(13) . . . . ?
C6 C1 C2 Zr1 122.12(18) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C7 C2 C3 C4 -174.32(18) . . . . ?
Zr1 C2 C3 C4 61.12(13) . . . . ?
C1 C2 C3 C8 174.59(18) . . . . ?
C7 C2 C3 C8 0.7(3) . . . . ?
Zr1 C2 C3 C8 -123.8(2) . . . . ?
C1 C2 C3 Zr1 -61.61(13) . . . . ?
C7 C2 C3 Zr1 124.55(19) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C8 C3 C4 C5 -173.63(18) . . . . ?
Zr1 C3 C4 C5 65.70(13) . . . . ?
C2 C3 C4 C9 174.92(17) . . . . ?
C8 C3 C4 C9 -0.1(3) . . . . ?
Zr1 C3 C4 C9 -120.82(18) . . . . ?
C2 C3 C4 Zr1 -64.27(13) . . . . ?
C8 C3 C4 Zr1 120.67(19) . . . . ?
C2 C1 C5 C4 1.5(2) . . . . ?
C6 C1 C5 C4 173.05(19) . . . . ?
Zr1 C1 C5 C4 -68.60(12) . . . . ?
C2 C1 C5 Si1 160.77(14) . . . . ?
C6 C1 C5 Si1 -27.7(3) . . . . ?
Zr1 C1 C5 Si1 90.69(13) . . . . ?
C2 C1 C5 Zr1 70.08(13) . . . . ?
C6 C1 C5 Zr1 -118.4(2) . . . . ?
C3 C4 C5 C1 -1.8(2) . . . . ?
C9 C4 C5 C1 -174.83(18) . . . . ?
Zr1 C4 C5 C1 68.56(12) . . . . ?
C3 C4 C5 Si1 -160.94(14) . . . . ?
C9 C4 C5 Si1 26.0(3) . . . . ?
Zr1 C4 C5 Si1 -90.59(14) . . . . ?
C3 C4 C5 Zr1 -70.35(13) . . . . ?
C9 C4 C5 Zr1 116.6(2) . . . . ?
C17 C12 C13 C15 4.1(2) . . . . ?
Si1 C12 C13 C15 -155.31(14) . . . . ?
Zr1 C12 C13 C15 -66.79(13) . . . . ?
C17 C12 C13 C14 -173.02(17) . . . . ?
Si1 C12 C13 C14 27.6(3) . . . . ?
Zr1 C12 C13 C14 116.10(18) . . . . ?
C17 C12 C13 Zr1 70.88(12) . . . . ?
Si1 C12 C13 Zr1 -88.52(13) . . . . ?
C12 C13 C15 C16 -4.7(2) . . . . ?
C14 C13 C15 C16 172.64(16) . . . . ?
Zr1 C13 C15 C16 -69.33(12) . . . . ?
C12 C13 C15 Zr1 64.65(12) . . . . ?
C14 C13 C15 Zr1 -118.03(17) . . . . ?
C13 C15 C16 C18 -174.35(18) . . . . ?
Zr1 C15 C16 C18 119.7(2) . . . . ?
C13 C15 C16 C17 3.3(2) . . . . ?
Zr1 C15 C16 C17 -62.69(12) . . . . ?
C13 C15 C16 Zr1 65.98(12) . . . . ?
C18 C16 C17 C35 0.5(2) . . . . ?
C15 C16 C17 C35 -177.50(16) . . . . ?
Zr1 C16 C17 C35 120.05(16) . . . . ?
C18 C16 C17 C12 177.24(16) . . . . ?
C15 C16 C17 C12 -0.74(19) . . . . ?
Zr1 C16 C17 C12 -63.19(12) . . . . ?
C18 C16 C17 Zr1 -119.58(16) . . . . ?
C15 C16 C17 Zr1 62.45(12) . . . . ?
C13 C12 C17 C35 174.16(18) . . . . ?
Si1 C12 C17 C35 -26.3(3) . . . . ?
Zr1 C12 C17 C35 -116.6(2) . . . . ?
C13 C12 C17 C16 -1.99(19) . . . . ?
Si1 C12 C17 C16 157.58(13) . . . . ?
Zr1 C12 C17 C16 67.22(12) . . . . ?
C13 C12 C17 Zr1 -69.20(12) . . . . ?
Si1 C12 C17 Zr1 90.36(13) . . . . ?
C15 C16 C18 C33 173.71(18) . . . . ?
C17 C16 C18 C33 -3.7(3) . . . . ?
Zr1 C16 C18 C33 -91.00(19) . . . . ?
C15 C16 C18 C19 -3.0(3) . . . . ?
C17 C16 C18 C19 179.65(16) . . . . ?
Zr1 C16 C18 C19 92.3(2) . . . . ?
C33 C18 C19 C32 -57.5(2) . . . . ?
C16 C18 C19 C32 119.33(19) . . . . ?
C33 C18 C19 C20 53.8(2) . . . . ?
C16 C18 C19 C20 -129.35(18) . . . . ?
C18 C19 C20 C21 126.1(2) . . . . ?
C32 C19 C20 C21 -123.1(2) . . . . ?
C18 C19 C20 C25 -55.67(19) . . . . ?
C32 C19 C20 C25 55.17(19) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C19 C20 C21 C22 177.77(18) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C20 -0.9(3) . . . . ?
C23 C24 C25 C26 -179.81(18) . . . . ?
C21 C20 C25 C24 1.1(3) . . . . ?
C19 C20 C25 C24 -177.29(17) . . . . ?
C21 C20 C25 C26 -179.86(17) . . . . ?
C19 C20 C25 C26 1.8(2) . . . . ?
C24 C25 C26 C27 121.1(2) . . . . ?
C20 C25 C26 C27 -57.89(19) . . . . ?
C24 C25 C26 C33 -126.76(19) . . . . ?
C20 C25 C26 C33 54.2(2) . . . . ?
C25 C26 C27 C28 -122.5(2) . . . . ?
C33 C26 C27 C28 125.5(2) . . . . ?
C25 C26 C27 C32 57.0(2) . . . . ?
C33 C26 C27 C32 -55.0(2) . . . . ?
C32 C27 C28 C29 0.5(3) . . . . ?
C26 C27 C28 C29 179.99(18) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C30 C31 C32 C27 0.8(3) . . . . ?
C30 C31 C32 C19 -178.97(18) . . . . ?
C28 C27 C32 C31 -0.7(3) . . . . ?
C26 C27 C32 C31 179.79(17) . . . . ?
C28 C27 C32 C19 179.14(17) . . . . ?
C26 C27 C32 C19 -0.4(2) . . . . ?
C18 C19 C32 C31 -124.5(2) . . . . ?
C20 C19 C32 C31 123.8(2) . . . . ?
C18 C19 C32 C27 55.7(2) . . . . ?
C20 C19 C32 C27 -56.0(2) . . . . ?
C16 C18 C33 C34 4.1(3) . . . . ?
C19 C18 C33 C34 -178.83(16) . . . . ?
C16 C18 C33 C26 -174.71(16) . . . . ?
C19 C18 C33 C26 2.3(2) . . . . ?
C25 C26 C33 C18 -56.8(2) . . . . ?
C27 C26 C33 C18 54.1(2) . . . . ?
C25 C26 C33 C34 124.46(19) . . . . ?
C27 C26 C33 C34 -124.62(19) . . . . ?
C18 C33 C34 C35 -1.3(3) . . . . ?
C26 C33 C34 C35 177.37(18) . . . . ?
C33 C34 C35 C17 -2.0(3) . . . . ?
C16 C17 C35 C34 2.3(3) . . . . ?
C12 C17 C35 C34 -173.50(18) . . . . ?
Zr1 C17 C35 C34 94.17(19) . . . . ?
C13 C12 Si1 C10 -41.51(19) . . . . ?
C17 C12 Si1 C10 163.15(15) . . . . ?
Zr1 C12 Si1 C10 -117.75(9) . . . . ?
C13 C12 Si1 C11 -162.05(15) . . . . ?
C17 C12 Si1 C11 42.61(18) . . . . ?
Zr1 C12 Si1 C11 121.71(9) . . . . ?
C13 C12 Si1 C5 78.13(17) . . . . ?
C17 C12 Si1 C5 -77.21(16) . . . . ?
Zr1 C12 Si1 C5 1.90(8) . . . . ?
C1 C5 Si1 C10 40.47(19) . . . . ?
C4 C5 Si1 C10 -164.21(16) . . . . ?
Zr1 C5 Si1 C10 118.10(9) . . . . ?
C1 C5 Si1 C11 160.81(15) . . . . ?
C4 C5 Si1 C11 -43.87(19) . . . . ?
Zr1 C5 Si1 C11 -121.56(9) . . . . ?
C1 C5 Si1 C12 -79.56(17) . . . . ?
C4 C5 Si1 C12 75.76(17) . . . . ?
Zr1 C5 Si1 C12 -1.93(8) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 9 (3k-Zr_MAP118)                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

####################################################################### 
# 
# 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_3d-Zr_DT120
_database_code_depnum_ccdc_archive 'CCDC 2248327'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 09 juillet 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H40 Cl2 O Si Zr'
_chemical_formula_sum            'C32 H40 Cl2 O Si Zr'
_chemical_formula_weight         630.85
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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


_diffrn_orient_matrix_UB_11      -0.0085714
_diffrn_orient_matrix_UB_21      0.0540791
_diffrn_orient_matrix_UB_31      0.0545776
_diffrn_orient_matrix_UB_12      0.0203788
_diffrn_orient_matrix_UB_22      0.0526350
_diffrn_orient_matrix_UB_32      -0.0489539
_diffrn_orient_matrix_UB_13      -0.0578795
_diffrn_orient_matrix_UB_23      0.0201982
_diffrn_orient_matrix_UB_33      -0.0023774

_cell_length_a                   13.5939(16)
_cell_length_b                   13.3843(13)
_cell_length_c                   17.1306(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.912(4)
_cell_angle_gamma                90
_cell_volume                     2965.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8923
_cell_measurement_theta_min      2.1896
_cell_measurement_theta_max      27.6134
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1312
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.929

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0828
_diffrn_reflns_av_uneti/neti     0.0824
_diffrn_reflns_number            21525
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             6750
_reflns_number_gt                5391
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+0.5835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6750
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.135

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4536(3) 0.4988(2) 0.86498(19) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.3697(3) 0.5422(2) 0.88634(19) 0.0284(7) Uani 1 1 d . . . . .
C3 C 0.3282(3) 0.4694(2) 0.92738(19) 0.0296(7) Uani 1 1 d . . . . .
C4 C 0.3853(3) 0.3791(2) 0.92928(19) 0.0263(7) Uani 1 1 d . . . . .
C5 C 0.4650(2) 0.3966(2) 0.89267(18) 0.0221(6) Uani 1 1 d . . . . .
C6 C 0.5203(3) 0.5581(3) 0.8276(2) 0.0366(8) Uani 1 1 d . . . . .
H6A H 0.476946 0.592683 0.778645 0.055 Uiso 1 1 calc R U . . .
H6B H 0.568240 0.513268 0.812123 0.055 Uiso 1 1 calc R U . . .
H6C H 0.559682 0.607328 0.867346 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3404(3) 0.6505(3) 0.8761(3) 0.0441(10) Uani 1 1 d . . . . .
H7A H 0.399526 0.691484 0.906518 0.066 Uiso 1 1 calc R U . . .
H7B H 0.282199 0.662748 0.897242 0.066 Uiso 1 1 calc R U . . .
H7C H 0.320308 0.668210 0.817768 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2457(3) 0.4855(3) 0.9676(2) 0.0452(10) Uani 1 1 d . . . . .
H8A H 0.270772 0.462679 1.024644 0.068 Uiso 1 1 calc R U . . .
H8B H 0.183809 0.447477 0.938041 0.068 Uiso 1 1 calc R U . . .
H8C H 0.228630 0.556715 0.966227 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3647(3) 0.2873(3) 0.9726(2) 0.0368(8) Uani 1 1 d . . . . .
H9A H 0.417576 0.236789 0.974458 0.055 Uiso 1 1 calc R U . . .
H9B H 0.296340 0.260510 0.942975 0.055 Uiso 1 1 calc R U . . .
H9C H 0.366880 0.304848 1.028676 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6525(3) 0.3361(3) 0.8287(3) 0.0430(9) Uani 1 1 d . . . . .
H11A H 0.682113 0.279037 0.807966 0.065 Uiso 1 1 calc R U . . .
H11B H 0.702375 0.360782 0.879350 0.065 Uiso 1 1 calc R U . . .
H11C H 0.636279 0.389460 0.787493 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5732(3) 0.1855(3) 0.9184(2) 0.0395(9) Uani 1 1 d . . . . .
H12A H 0.601244 0.134438 0.890183 0.059 Uiso 1 1 calc R U . . .
H12B H 0.513534 0.158272 0.931977 0.059 Uiso 1 1 calc R U . . .
H12C H 0.626437 0.205673 0.968910 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4207(2) 0.2726(2) 0.75523(18) 0.0203(6) Uani 1 1 d . . . . .
C14 C 0.3916(2) 0.3323(2) 0.68144(18) 0.0210(6) Uani 1 1 d . . . . .
C15 C 0.2869(2) 0.3163(2) 0.63857(17) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.248699 0.349825 0.589797 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2471(2) 0.2415(2) 0.68005(17) 0.0177(6) Uani 1 1 d . . . . .
C17 C 0.3292(2) 0.2153(2) 0.75261(17) 0.0196(6) Uani 1 1 d . . . . .
C18 C 0.3108(2) 0.1391(2) 0.80396(19) 0.0217(6) Uani 1 1 d . . . . .
H18 H 0.365178 0.119351 0.851170 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2163(3) 0.0931(2) 0.78706(19) 0.0233(6) Uani 1 1 d . . . . .
C20 C 0.1358(2) 0.1228(2) 0.71437(19) 0.0224(6) Uani 1 1 d . . . . .
C21 C 0.1494(2) 0.1927(2) 0.65959(17) 0.0197(6) Uani 1 1 d . . . . .
C22 C 0.4595(3) 0.3985(2) 0.6490(2) 0.0284(7) Uani 1 1 d . . . . .
H22A H 0.504768 0.357107 0.627477 0.043 Uiso 1 1 calc R U . . .
H22B H 0.501722 0.440882 0.693349 0.043 Uiso 1 1 calc R U . . .
H22C H 0.416318 0.440701 0.604914 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1963(3) 0.0139(2) 0.8465(2) 0.0311(7) Uani 1 1 d . . . . .
C24 C 0.1619(4) -0.0859(2) 0.8024(3) 0.0447(10) Uani 1 1 d . . . . .
H24A H 0.151972 -0.135175 0.841612 0.067 Uiso 1 1 calc R U . . .
H24B H 0.214951 -0.109830 0.779049 0.067 Uiso 1 1 calc R U . . .
H24C H 0.096643 -0.076426 0.758288 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1141(3) 0.0526(3) 0.8828(2) 0.0437(9) Uani 1 1 d . . . . .
H25A H 0.046943 0.054642 0.839970 0.066 Uiso 1 1 calc R U . . .
H25B H 0.132718 0.120021 0.904756 0.066 Uiso 1 1 calc R U . . .
H25C H 0.109822 0.008080 0.927076 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2947(3) -0.0058(3) 0.9188(3) 0.0498(11) Uani 1 1 d . . . . .
H26A H 0.320128 0.057306 0.946678 0.075 Uiso 1 1 calc R U . . .
H26B H 0.347904 -0.035263 0.898172 0.075 Uiso 1 1 calc R U . . .
H26C H 0.278599 -0.052078 0.957521 0.075 Uiso 1 1 calc R U . . .
O27 O 0.04192(18) 0.07542(17) 0.69922(15) 0.0306(5) Uani 1 1 d . . . . .
C28 C -0.0445(3) 0.1384(3) 0.6961(3) 0.0417(9) Uani 1 1 d . . . . .
H28A H -0.021646 0.193511 0.735128 0.063 Uiso 1 1 calc R U . . .
H28B H -0.097437 0.099345 0.710372 0.063 Uiso 1 1 calc R U . . .
H28C H -0.073403 0.165431 0.640529 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0703(2) 0.2148(2) 0.58018(18) 0.0219(6) Uani 1 1 d . . . . .
C30 C 0.0313(3) 0.3110(2) 0.5599(2) 0.0284(7) Uani 1 1 d . . . . .
H30 H 0.054153 0.363914 0.598209 0.034 Uiso 1 1 calc R U . . .
C31 C -0.0408(3) 0.3300(3) 0.4841(2) 0.0379(8) Uani 1 1 d . . . . .
H31 H -0.068288 0.395361 0.471346 0.046 Uiso 1 1 calc R U . . .
C32 C -0.0728(3) 0.2546(3) 0.4272(2) 0.0402(9) Uani 1 1 d . . . . .
H32 H -0.121217 0.268146 0.375064 0.048 Uiso 1 1 calc R U . . .
C33 C -0.0342(3) 0.1592(3) 0.4461(2) 0.0417(9) Uani 1 1 d . . . . .
H33 H -0.055903 0.107113 0.406915 0.050 Uiso 1 1 calc R U . . .
C34 C 0.0357(3) 0.1397(2) 0.5219(2) 0.0320(8) Uani 1 1 d . . . . .
H34 H 0.060929 0.073594 0.534622 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25380(8) 0.54541(6) 0.68896(5) 0.0359(2) Uani 1 1 d . . . . .
Cl2 Cl 0.13630(7) 0.36262(7) 0.79523(5) 0.0347(2) Uani 1 1 d . . . . .
Si1 Si 0.53183(7) 0.29637(6) 0.85008(5) 0.0246(2) Uani 1 1 d . . . . .
Zr1 Zr 0.30185(2) 0.40006(2) 0.77871(2) 0.01783(12) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              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
C1 C2 1.424(5) . ?
C1 C5 1.441(4) . ?
C1 C6 1.491(5) . ?
C1 Zr1 2.512(3) . ?
C2 C3 1.416(5) . ?
C2 C7 1.500(5) . ?
C2 Zr1 2.612(3) . ?
C3 C4 1.431(4) . ?
C3 C8 1.501(5) . ?
C3 Zr1 2.630(3) . ?
C4 C5 1.428(5) . ?
C4 C9 1.506(5) . ?
C4 Zr1 2.494(3) . ?
C5 Si1 1.888(3) . ?
C5 Zr1 2.464(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 Si1 1.864(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.866(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.444(4) . ?
C13 C17 1.450(4) . ?
C13 Si1 1.875(3) . ?
C13 Zr1 2.466(3) . ?
C14 C15 1.402(4) . ?
C14 C22 1.505(4) . ?
C14 Zr1 2.517(3) . ?
C15 C16 1.427(4) . ?
C15 Zr1 2.600(3) . ?
C15 H15 0.9500 . ?
C16 C21 1.425(4) . ?
C16 C17 1.435(4) . ?
C16 Zr1 2.672(3) . ?
C17 C18 1.419(4) . ?
C17 Zr1 2.561(3) . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.438(4) . ?
C19 C23 1.551(4) . ?
C20 O27 1.376(4) . ?
C20 C21 1.377(4) . ?
C21 C29 1.481(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.528(5) . ?
C23 C24 1.535(5) . ?
C23 C26 1.541(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O27 C28 1.433(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.393(4) . ?
C29 C30 1.395(4) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Cl1 Zr1 2.4408(8) . ?
Cl2 Zr1 2.4056(9) . ?

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 C1 C5 108.5(3) . . ?
C2 C1 C6 122.3(3) . . ?
C5 C1 C6 128.9(3) . . ?
C2 C1 Zr1 77.78(18) . . ?
C5 C1 Zr1 71.33(17) . . ?
C6 C1 Zr1 121.7(2) . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 C7 126.2(3) . . ?
C1 C2 C7 124.7(3) . . ?
C3 C2 Zr1 75.02(17) . . ?
C1 C2 Zr1 70.03(16) . . ?
C7 C2 Zr1 126.7(2) . . ?
C2 C3 C4 107.2(3) . . ?
C2 C3 C8 126.7(3) . . ?
C4 C3 C8 125.9(3) . . ?
C2 C3 Zr1 73.64(18) . . ?
C4 C3 Zr1 68.61(17) . . ?
C8 C3 Zr1 126.6(2) . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 C9 129.1(3) . . ?
C3 C4 C9 121.3(3) . . ?
C5 C4 Zr1 72.10(17) . . ?
C3 C4 Zr1 79.09(18) . . ?
C9 C4 Zr1 120.5(2) . . ?
C4 C5 C1 106.3(3) . . ?
C4 C5 Si1 125.0(2) . . ?
C1 C5 Si1 124.3(2) . . ?
C4 C5 Zr1 74.41(18) . . ?
C1 C5 Zr1 75.01(17) . . ?
Si1 C5 Zr1 97.48(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 105.3(3) . . ?
C14 C13 Si1 126.6(2) . . ?
C17 C13 Si1 124.8(2) . . ?
C14 C13 Zr1 75.11(16) . . ?
C17 C13 Zr1 76.85(16) . . ?
Si1 C13 Zr1 97.76(12) . . ?
C15 C14 C13 109.6(3) . . ?
C15 C14 C22 122.4(3) . . ?
C13 C14 C22 128.0(3) . . ?
C15 C14 Zr1 77.39(17) . . ?
C13 C14 Zr1 71.22(16) . . ?
C22 C14 Zr1 120.7(2) . . ?
C14 C15 C16 109.0(3) . . ?
C14 C15 Zr1 70.86(16) . . ?
C16 C15 Zr1 77.09(16) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 H15 125.5 . . ?
Zr1 C15 H15 118.3 . . ?
C21 C16 C15 131.8(3) . . ?
C21 C16 C17 121.2(2) . . ?
C15 C16 C17 106.9(3) . . ?
C21 C16 Zr1 125.24(19) . . ?
C15 C16 Zr1 71.55(15) . . ?
C17 C16 Zr1 69.86(15) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C13 132.4(3) . . ?
C16 C17 C13 109.2(2) . . ?
C18 C17 Zr1 121.56(19) . . ?
C16 C17 Zr1 78.40(16) . . ?
C13 C17 Zr1 69.68(15) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C23 120.6(3) . . ?
C20 C19 C23 121.1(3) . . ?
O27 C20 C21 119.7(3) . . ?
O27 C20 C19 116.8(3) . . ?
C21 C20 C19 123.5(3) . . ?
C20 C21 C16 117.0(3) . . ?
C20 C21 C29 123.4(3) . . ?
C16 C21 C29 119.5(2) . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.2(3) . . ?
C25 C23 C26 107.0(3) . . ?
C24 C23 C26 107.7(3) . . ?
C25 C23 C19 109.5(3) . . ?
C24 C23 C19 111.2(3) . . ?
C26 C23 C19 111.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 O27 C28 115.9(3) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.0(3) . . ?
C34 C29 C21 120.2(3) . . ?
C30 C29 C21 121.7(3) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C11 Si1 C12 103.70(19) . . ?
C11 Si1 C13 113.65(16) . . ?
C12 Si1 C13 114.57(15) . . ?
C11 Si1 C5 115.47(16) . . ?
C12 Si1 C5 114.22(16) . . ?
C13 Si1 C5 95.75(13) . . ?
Cl2 Zr1 Cl1 99.28(3) . . ?
Cl2 Zr1 C5 123.34(8) . . ?
Cl1 Zr1 C5 121.04(7) . . ?
Cl2 Zr1 C13 123.95(7) . . ?
Cl1 Zr1 C13 120.69(7) . . ?
C5 Zr1 C13 68.95(10) . . ?
Cl2 Zr1 C4 89.96(8) . . ?
Cl1 Zr1 C4 133.60(8) . . ?
C5 Zr1 C4 33.49(11) . . ?
C13 Zr1 C4 88.77(10) . . ?
Cl2 Zr1 C1 131.98(8) . . ?
Cl1 Zr1 C1 87.91(7) . . ?
C5 Zr1 C1 33.66(9) . . ?
C13 Zr1 C1 89.97(10) . . ?
C4 Zr1 C1 54.59(11) . . ?
Cl2 Zr1 C14 131.60(7) . . ?
Cl1 Zr1 C14 87.73(7) . . ?
C5 Zr1 C14 90.93(10) . . ?
C13 Zr1 C14 33.67(9) . . ?
C4 Zr1 C14 119.04(10) . . ?
C1 Zr1 C14 95.84(10) . . ?
Cl2 Zr1 C17 90.62(7) . . ?
Cl1 Zr1 C17 133.22(7) . . ?
C5 Zr1 C17 88.64(9) . . ?
C13 Zr1 C17 33.46(9) . . ?
C4 Zr1 C17 91.59(10) . . ?
C1 Zr1 C17 118.28(10) . . ?
C14 Zr1 C17 53.87(9) . . ?
Cl2 Zr1 C15 102.04(7) . . ?
Cl1 Zr1 C15 80.34(7) . . ?
C5 Zr1 C15 121.26(10) . . ?
C13 Zr1 C15 54.56(10) . . ?
C4 Zr1 C15 142.00(10) . . ?
C1 Zr1 C15 125.93(10) . . ?
C14 Zr1 C15 31.75(10) . . ?
C17 Zr1 C15 52.89(9) . . ?
Cl2 Zr1 C2 102.05(8) . . ?
Cl1 Zr1 C2 80.34(8) . . ?
C5 Zr1 C2 54.42(10) . . ?
C13 Zr1 C2 120.80(10) . . ?
C4 Zr1 C2 53.29(10) . . ?
C1 Zr1 C2 32.19(11) . . ?
C14 Zr1 C2 126.28(11) . . ?
C17 Zr1 C2 141.99(10) . . ?
C15 Zr1 C2 151.16(10) . . ?
Cl2 Zr1 C3 79.26(8) . . ?
Cl1 Zr1 C3 105.01(8) . . ?
C5 Zr1 C3 54.40(11) . . ?
C13 Zr1 C3 120.08(10) . . ?
C4 Zr1 C3 32.30(10) . . ?
C1 Zr1 C3 53.25(11) . . ?
C14 Zr1 C3 144.96(10) . . ?
C17 Zr1 C3 121.75(10) . . ?
C15 Zr1 C3 174.29(10) . . ?
C2 Zr1 C3 31.34(11) . . ?
Cl2 Zr1 C16 79.66(7) . . ?
Cl1 Zr1 C16 105.43(7) . . ?
C5 Zr1 C16 119.58(9) . . ?
C13 Zr1 C16 54.29(9) . . ?
C4 Zr1 C16 120.97(9) . . ?
C1 Zr1 C16 143.95(10) . . ?
C14 Zr1 C16 52.58(9) . . ?
C17 Zr1 C16 31.75(9) . . ?
C15 Zr1 C16 31.36(8) . . ?
C2 Zr1 C16 173.74(9) . . ?
C3 Zr1 C16 145.24(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.3(3) . . . . ?
C6 C1 C2 C3 -174.4(3) . . . . ?
Zr1 C1 C2 C3 65.6(2) . . . . ?
C5 C1 C2 C7 173.2(3) . . . . ?
C6 C1 C2 C7 -1.5(5) . . . . ?
Zr1 C1 C2 C7 -121.5(3) . . . . ?
C5 C1 C2 Zr1 -65.3(2) . . . . ?
C6 C1 C2 Zr1 119.9(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C7 C2 C3 C4 -174.4(3) . . . . ?
Zr1 C2 C3 C4 60.7(2) . . . . ?
C1 C2 C3 C8 173.8(3) . . . . ?
C7 C2 C3 C8 1.1(5) . . . . ?
Zr1 C2 C3 C8 -123.8(3) . . . . ?
C1 C2 C3 Zr1 -62.4(2) . . . . ?
C7 C2 C3 Zr1 124.9(3) . . . . ?
C2 C3 C4 C5 2.5(4) . . . . ?
C8 C3 C4 C5 -173.1(3) . . . . ?
Zr1 C3 C4 C5 66.5(2) . . . . ?
C2 C3 C4 C9 176.8(3) . . . . ?
C8 C3 C4 C9 1.3(5) . . . . ?
Zr1 C3 C4 C9 -119.2(3) . . . . ?
C2 C3 C4 Zr1 -64.0(2) . . . . ?
C8 C3 C4 Zr1 120.4(3) . . . . ?
C3 C4 C5 C1 -2.2(3) . . . . ?
C9 C4 C5 C1 -176.0(3) . . . . ?
Zr1 C4 C5 C1 68.8(2) . . . . ?
C3 C4 C5 Si1 -159.3(2) . . . . ?
C9 C4 C5 Si1 26.9(5) . . . . ?
Zr1 C4 C5 Si1 -88.3(2) . . . . ?
C3 C4 C5 Zr1 -71.1(2) . . . . ?
C9 C4 C5 Zr1 115.1(3) . . . . ?
C2 C1 C5 C4 1.2(3) . . . . ?
C6 C1 C5 C4 175.5(3) . . . . ?
Zr1 C1 C5 C4 -68.4(2) . . . . ?
C2 C1 C5 Si1 158.5(2) . . . . ?
C6 C1 C5 Si1 -27.2(5) . . . . ?
Zr1 C1 C5 Si1 88.9(2) . . . . ?
C2 C1 C5 Zr1 69.6(2) . . . . ?
C6 C1 C5 Zr1 -116.1(3) . . . . ?
C17 C13 C14 C15 3.0(3) . . . . ?
Si1 C13 C14 C15 -157.2(2) . . . . ?
Zr1 C13 C14 C15 -68.6(2) . . . . ?
C17 C13 C14 C22 -173.8(3) . . . . ?
Si1 C13 C14 C22 26.1(4) . . . . ?
Zr1 C13 C14 C22 114.7(3) . . . . ?
C17 C13 C14 Zr1 71.53(18) . . . . ?
Si1 C13 C14 Zr1 -88.7(2) . . . . ?
C13 C14 C15 C16 -3.7(3) . . . . ?
C22 C14 C15 C16 173.2(3) . . . . ?
Zr1 C14 C15 C16 -68.3(2) . . . . ?
C13 C14 C15 Zr1 64.6(2) . . . . ?
C22 C14 C15 Zr1 -118.5(3) . . . . ?
C14 C15 C16 C21 -174.6(3) . . . . ?
Zr1 C15 C16 C21 121.2(3) . . . . ?
C14 C15 C16 C17 3.0(3) . . . . ?
Zr1 C15 C16 C17 -61.28(19) . . . . ?
C14 C15 C16 Zr1 64.2(2) . . . . ?
C21 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C18 -177.9(3) . . . . ?
Zr1 C16 C17 C18 119.8(3) . . . . ?
C21 C16 C17 C13 176.8(2) . . . . ?
C15 C16 C17 C13 -1.1(3) . . . . ?
Zr1 C16 C17 C13 -63.48(19) . . . . ?
C21 C16 C17 Zr1 -119.8(3) . . . . ?
C15 C16 C17 Zr1 62.39(19) . . . . ?
C14 C13 C17 C18 175.0(3) . . . . ?
Si1 C13 C17 C18 -24.3(5) . . . . ?
Zr1 C13 C17 C18 -114.7(3) . . . . ?
C14 C13 C17 C16 -1.1(3) . . . . ?
Si1 C13 C17 C16 159.5(2) . . . . ?
Zr1 C13 C17 C16 69.2(2) . . . . ?
C14 C13 C17 Zr1 -70.27(18) . . . . ?
Si1 C13 C17 Zr1 90.4(2) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
C13 C17 C18 C19 -178.0(3) . . . . ?
Zr1 C17 C18 C19 91.5(3) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C17 C18 C19 C23 -176.8(3) . . . . ?
C18 C19 C20 O27 -179.9(3) . . . . ?
C23 C19 C20 O27 -1.9(4) . . . . ?
C18 C19 C20 C21 2.0(4) . . . . ?
C23 C19 C20 C21 -179.9(3) . . . . ?
O27 C20 C21 C16 178.0(3) . . . . ?
C19 C20 C21 C16 -4.0(4) . . . . ?
O27 C20 C21 C29 -5.2(4) . . . . ?
C19 C20 C21 C29 172.8(3) . . . . ?
C15 C16 C21 C20 -179.8(3) . . . . ?
C17 C16 C21 C20 3.0(4) . . . . ?
Zr1 C16 C21 C20 -83.3(3) . . . . ?
C15 C16 C21 C29 3.3(5) . . . . ?
C17 C16 C21 C29 -174.0(3) . . . . ?
Zr1 C16 C21 C29 99.7(3) . . . . ?
C18 C19 C23 C25 115.3(3) . . . . ?
C20 C19 C23 C25 -62.7(4) . . . . ?
C18 C19 C23 C24 -122.7(3) . . . . ?
C20 C19 C23 C24 59.3(4) . . . . ?
C18 C19 C23 C26 -2.7(4) . . . . ?
C20 C19 C23 C26 179.3(3) . . . . ?
C21 C20 O27 C28 -62.4(4) . . . . ?
C19 C20 O27 C28 119.5(3) . . . . ?
C20 C21 C29 C34 -59.7(4) . . . . ?
C16 C21 C29 C34 117.1(3) . . . . ?
C20 C21 C29 C30 123.0(3) . . . . ?
C16 C21 C29 C30 -60.3(4) . . . . ?
C34 C29 C30 C31 0.8(5) . . . . ?
C21 C29 C30 C31 178.3(3) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
C30 C31 C32 C33 1.1(6) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
C30 C29 C34 C33 0.5(5) . . . . ?
C21 C29 C34 C33 -177.0(3) . . . . ?
C14 C13 Si1 C11 -41.8(3) . . . . ?
C17 C13 Si1 C11 161.6(2) . . . . ?
Zr1 C13 Si1 C11 -119.02(16) . . . . ?
C14 C13 Si1 C12 -160.8(3) . . . . ?
C17 C13 Si1 C12 42.7(3) . . . . ?
Zr1 C13 Si1 C12 122.00(16) . . . . ?
C14 C13 Si1 C5 79.2(3) . . . . ?
C17 C13 Si1 C5 -77.3(3) . . . . ?
Zr1 C13 Si1 C5 2.04(13) . . . . ?
C4 C5 Si1 C11 -166.2(3) . . . . ?
C1 C5 Si1 C11 40.7(3) . . . . ?
Zr1 C5 Si1 C11 117.60(17) . . . . ?
C4 C5 Si1 C12 -46.1(3) . . . . ?
C1 C5 Si1 C12 160.8(3) . . . . ?
Zr1 C5 Si1 C12 -122.27(16) . . . . ?
C4 C5 Si1 C13 74.1(3) . . . . ?
C1 C5 Si1 C13 -79.0(3) . . . . ?
Zr1 C5 Si1 C13 -2.04(13) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_3e-Zr_DT274
_database_code_depnum_ccdc_archive 'CCDC 2248328'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 13 mars 2020                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H58 Cl2 O2 Si Zr'
_chemical_formula_sum            'C41 H58 Cl2 O2 Si Zr'
_chemical_formula_weight         773.08
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5046(9)
_cell_length_b                   13.1681(11)
_cell_length_c                   17.5901(15)
_cell_angle_alpha                104.387(3)
_cell_angle_beta                 98.242(3)
_cell_angle_gamma                111.897(3)
_cell_volume                     2110.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.4675
_cell_measurement_theta_max      28.1176
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0551588
_diffrn_orient_matrix_UB_21      0.0220956
_diffrn_orient_matrix_UB_31      -0.0881784
_diffrn_orient_matrix_UB_12      0.0746175
_diffrn_orient_matrix_UB_22      0.0422067
_diffrn_orient_matrix_UB_32      0.0127127
_diffrn_orient_matrix_UB_13      0.0458975
_diffrn_orient_matrix_UB_23      -0.0399105
_diffrn_orient_matrix_UB_33      -0.0005511


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             816
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.982

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0435
_diffrn_reflns_av_uneti/neti     0.0390
_diffrn_reflns_number            37788
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.123
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             9542
_reflns_number_gt                8278
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+1.7690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9542
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.068

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.47576(2) 0.29791(2) 0.65809(2) 0.01384(6) Uani 1 1 d . . . . .
Cl1 Cl 0.53136(5) 0.35635(5) 0.80523(3) 0.02469(11) Uani 1 1 d . . . . .
Cl2 Cl 0.62615(6) 0.48136(4) 0.64423(4) 0.03116(13) Uani 1 1 d . . . . .
Si1 Si 0.26920(6) 0.05160(4) 0.51024(3) 0.01712(11) Uani 1 1 d . . . . .
C1 C 0.4595(2) 0.11217(16) 0.57138(11) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.5054(2) 0.11654(16) 0.65410(11) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.6477(2) 0.20322(16) 0.68905(11) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.6916(2) 0.25636(17) 0.63094(12) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.5775(2) 0.20208(17) 0.55873(11) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.4311(2) 0.03587(17) 0.69749(12) 0.0229(4) Uani 1 1 d . . . . .
H6A H 0.483050 -0.010139 0.706517 0.034 Uiso 1 1 calc R U . . .
H6B H 0.333945 -0.015984 0.664174 0.034 Uiso 1 1 calc R U . . .
H6C H 0.427848 0.081322 0.749948 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7402(2) 0.22653(19) 0.77050(12) 0.0263(5) Uani 1 1 d . . . . .
H7A H 0.817757 0.204115 0.762895 0.040 Uiso 1 1 calc R U . . .
H7B H 0.683320 0.181410 0.800154 0.040 Uiso 1 1 calc R U . . .
H7C H 0.779845 0.309281 0.801642 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8380(2) 0.34652(19) 0.64188(13) 0.0272(5) Uani 1 1 d . . . . .
H8A H 0.861660 0.413440 0.689997 0.041 Uiso 1 1 calc R U . . .
H8B H 0.840977 0.371141 0.593718 0.041 Uiso 1 1 calc R U . . .
H8C H 0.907073 0.313860 0.649079 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5902(2) 0.2293(2) 0.48113(12) 0.0278(5) Uani 1 1 d . . . . .
H9A H 0.616005 0.312063 0.491427 0.042 Uiso 1 1 calc R U . . .
H9B H 0.498986 0.183643 0.439859 0.042 Uiso 1 1 calc R U . . .
H9C H 0.663844 0.210050 0.461613 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2464(2) 0.0242(2) 0.39864(12) 0.0269(5) Uani 1 1 d . . . . .
H10A H 0.297082 -0.021687 0.378639 0.040 Uiso 1 1 calc R U . . .
H10B H 0.285157 0.098335 0.388532 0.040 Uiso 1 1 calc R U . . .
H10C H 0.145090 -0.018336 0.370219 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1469(2) -0.09057(17) 0.51587(13) 0.0256(4) Uani 1 1 d . . . . .
H11A H 0.048248 -0.106377 0.492599 0.038 Uiso 1 1 calc R U . . .
H11B H 0.159829 -0.087512 0.572818 0.038 Uiso 1 1 calc R U . . .
H11C H 0.168635 -0.152314 0.485140 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2356(2) 0.17757(16) 0.56485(11) 0.0163(4) Uani 1 1 d . . . . .
C22 C 0.2754(2) 0.28844(17) 0.55276(11) 0.0191(4) Uani 1 1 d . . . . .
C23 C 0.3000(3) 0.3179(2) 0.47688(13) 0.0285(5) Uani 1 1 d . . . . .
H23A H 0.208380 0.288950 0.437207 0.043 Uiso 1 1 calc R U . . .
H23B H 0.358042 0.281606 0.453486 0.043 Uiso 1 1 calc R U . . .
H23C H 0.349589 0.402140 0.490699 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2821(2) 0.37131(16) 0.62370(11) 0.0182(4) Uani 1 1 d . . . . .
H24 H 0.310563 0.451477 0.631652 0.022 Uiso 1 1 calc R U . . .
C25 C 0.2394(2) 0.31545(15) 0.68145(11) 0.0149(4) Uani 1 1 d . . . . .
C26 C 0.21218(19) 0.19623(15) 0.64580(11) 0.0144(3) Uani 1 1 d . . . . .
C27 C 0.1614(2) 0.11827(15) 0.68934(11) 0.0157(4) Uani 1 1 d . . . . .
H27 H 0.139534 0.038708 0.665155 0.019 Uiso 1 1 calc R U . . .
C28 C 0.1431(2) 0.15524(15) 0.76557(11) 0.0156(4) Uani 1 1 d . . . . .
C29 C 0.1798(2) 0.27738(15) 0.80152(11) 0.0155(4) Uani 1 1 d . . . . .
C30 C 0.2205(2) 0.35618(15) 0.76030(11) 0.0149(4) Uani 1 1 d . . . . .
C31 C 0.0869(2) 0.06812(16) 0.81072(12) 0.0184(4) Uani 1 1 d . . . . .
C32 C 0.2035(3) 0.0964(2) 0.88638(13) 0.0291(5) Uani 1 1 d . . . . .
H32A H 0.225242 0.172588 0.924570 0.044 Uiso 1 1 calc R U . . .
H32B H 0.289390 0.097308 0.870278 0.044 Uiso 1 1 calc R U . . .
H32C H 0.170451 0.037355 0.912589 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0464(3) -0.05732(17) 0.75727(13) 0.0260(5) Uani 1 1 d . . . . .
H33A H 0.008487 -0.110414 0.787215 0.039 Uiso 1 1 calc R U . . .
H33B H 0.130886 -0.063400 0.743320 0.039 Uiso 1 1 calc R U . . .
H33C H -0.025994 -0.077780 0.707322 0.039 Uiso 1 1 calc R U . . .
C34 C -0.0465(2) 0.07033(18) 0.83477(13) 0.0256(4) Uani 1 1 d . . . . .
H34A H -0.074263 0.020542 0.868264 0.038 Uiso 1 1 calc R U . . .
H34B H -0.124048 0.041946 0.785634 0.038 Uiso 1 1 calc R U . . .
H34C H -0.026808 0.149899 0.865820 0.038 Uiso 1 1 calc R U . . .
O35 O 0.16926(15) 0.31340(11) 0.88067(8) 0.0200(3) Uani 1 1 d . . . . .
C36 C 0.2994(2) 0.39667(18) 0.94049(12) 0.0276(5) Uani 1 1 d . . . . .
H36A H 0.378946 0.380523 0.927353 0.041 Uiso 1 1 calc R U . . .
H36B H 0.292301 0.391260 0.994420 0.041 Uiso 1 1 calc R U . . .
H36C H 0.315486 0.474886 0.940402 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2506(2) 0.48055(15) 0.79671(11) 0.0155(4) Uani 1 1 d . . . . .
C42 C 0.3754(2) 0.56761(15) 0.79521(11) 0.0163(4) Uani 1 1 d . . . . .
H42 H 0.437191 0.546389 0.767124 0.020 Uiso 1 1 calc R U . . .
C43 C 0.4133(2) 0.68578(15) 0.83375(11) 0.0162(4) Uani 1 1 d . . . . .
C44 C 0.3237(2) 0.71219(15) 0.87942(11) 0.0161(4) Uani 1 1 d . . . . .
C45 C 0.1884(2) 0.62774(15) 0.87490(11) 0.0151(4) Uani 1 1 d . . . . .
C46 C 0.1555(2) 0.51249(15) 0.83296(11) 0.0162(4) Uani 1 1 d . . . . .
H46 H 0.065543 0.453968 0.828980 0.019 Uiso 1 1 calc R U . . .
C47 C 0.5478(2) 0.77276(16) 0.81979(13) 0.0212(4) Uani 1 1 d . . . . .
C48 C 0.5286(3) 0.7418(2) 0.72677(14) 0.0322(5) Uani 1 1 d . . . . .
H48A H 0.611945 0.795683 0.715774 0.048 Uiso 1 1 calc R U . . .
H48B H 0.443276 0.747738 0.701647 0.048 Uiso 1 1 calc R U . . .
H48C H 0.518437 0.662461 0.703999 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6803(2) 0.7611(2) 0.85726(16) 0.0314(5) Uani 1 1 d . . . . .
H49A H 0.762559 0.810499 0.842870 0.047 Uiso 1 1 calc R U . . .
H49B H 0.665607 0.680161 0.836354 0.047 Uiso 1 1 calc R U . . .
H49C H 0.697406 0.784993 0.916569 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5725(3) 0.90088(17) 0.85010(15) 0.0304(5) Uani 1 1 d . . . . .
H50A H 0.602914 0.930379 0.909681 0.046 Uiso 1 1 calc R U . . .
H50B H 0.483902 0.906837 0.831382 0.046 Uiso 1 1 calc R U . . .
H50C H 0.646378 0.946715 0.828484 0.046 Uiso 1 1 calc R U . . .
C51 C 0.0814(2) 0.66087(17) 0.91407(13) 0.0225(4) Uani 1 1 d . . . . .
C52 C 0.0538(3) 0.7510(2) 0.88140(18) 0.0394(6) Uani 1 1 d . . . . .
H52A H 0.143846 0.819042 0.893042 0.059 Uiso 1 1 calc R U . . .
H52B H -0.011556 0.774370 0.907874 0.059 Uiso 1 1 calc R U . . .
H52C H 0.011498 0.717029 0.822502 0.059 Uiso 1 1 calc R U . . .
C53 C 0.1337(3) 0.7082(2) 1.00725(15) 0.0400(6) Uani 1 1 d . . . . .
H53A H 0.168704 0.657366 1.026615 0.060 Uiso 1 1 calc R U . . .
H53B H 0.054999 0.711096 1.030245 0.060 Uiso 1 1 calc R U . . .
H53C H 0.210798 0.786377 1.024376 0.060 Uiso 1 1 calc R U . . .
C54 C -0.0630(3) 0.5557(2) 0.89119(16) 0.0350(6) Uani 1 1 d . . . . .
H54A H -0.099185 0.522988 0.831841 0.052 Uiso 1 1 calc R U . . .
H54B H -0.130479 0.580081 0.914404 0.052 Uiso 1 1 calc R U . . .
H54C H -0.051377 0.496895 0.912721 0.052 Uiso 1 1 calc R U . . .
O55 O 0.36807(15) 0.82424(11) 0.93269(8) 0.0210(3) Uani 1 1 d . . . . .
C56 C 0.4716(3) 0.84729(19) 1.00551(13) 0.0318(5) Uani 1 1 d . . . . .
H56A H 0.427271 0.796634 1.035756 0.048 Uiso 1 1 calc R U . . .
H56B H 0.506806 0.928447 1.039489 0.048 Uiso 1 1 calc R U . . .
H56C H 0.551066 0.832473 0.990816 0.048 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 Cl1 2.4237(5) . ?
Zr1 Cl2 2.4387(6) . ?
Zr1 C1 2.4691(18) . ?
Zr1 C21 2.4709(19) . ?
Zr1 C5 2.4967(19) . ?
Zr1 C2 2.5068(19) . ?
Zr1 C26 2.5348(19) . ?
Zr1 C22 2.540(2) . ?
Zr1 C4 2.603(2) . ?
Zr1 C24 2.616(2) . ?
Zr1 C3 2.617(2) . ?
Zr1 C25 2.6570(19) . ?
Si1 C10 1.868(2) . ?
Si1 C11 1.871(2) . ?
Si1 C21 1.882(2) . ?
Si1 C1 1.886(2) . ?
C1 C2 1.446(3) . ?
C1 C5 1.450(3) . ?
C2 C3 1.424(3) . ?
C2 C6 1.509(3) . ?
C3 C4 1.413(3) . ?
C3 C7 1.500(3) . ?
C4 C5 1.426(3) . ?
C4 C8 1.501(3) . ?
C5 C9 1.507(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C22 1.441(3) . ?
C21 C26 1.456(2) . ?
C22 C24 1.412(3) . ?
C22 C23 1.510(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.425(3) . ?
C24 H24 0.9500 . ?
C25 C30 1.428(2) . ?
C25 C26 1.437(2) . ?
C26 C27 1.423(3) . ?
C27 C28 1.375(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.448(2) . ?
C28 C31 1.542(2) . ?
C29 C30 1.385(3) . ?
C29 O35 1.389(2) . ?
C30 C41 1.492(2) . ?
C31 C34 1.530(3) . ?
C31 C32 1.535(3) . ?
C31 C33 1.544(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O35 C36 1.440(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.392(3) . ?
C41 C46 1.394(3) . ?
C42 C43 1.406(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.405(3) . ?
C43 C47 1.550(3) . ?
C44 O55 1.395(2) . ?
C44 C45 1.417(3) . ?
C45 C46 1.395(2) . ?
C45 C51 1.538(3) . ?
C46 H46 0.9500 . ?
C47 C49 1.530(3) . ?
C47 C50 1.544(3) . ?
C47 C48 1.548(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.535(3) . ?
C51 C54 1.537(3) . ?
C51 C52 1.540(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O55 C56 1.441(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
Cl1 Zr1 Cl2 98.78(2) . . ?
Cl1 Zr1 C1 123.38(5) . . ?
Cl2 Zr1 C1 121.04(5) . . ?
Cl1 Zr1 C21 125.32(5) . . ?
Cl2 Zr1 C21 120.25(5) . . ?
C1 Zr1 C21 68.68(6) . . ?
Cl1 Zr1 C5 131.47(5) . . ?
Cl2 Zr1 C5 87.62(5) . . ?
C1 Zr1 C5 33.96(6) . . ?
C21 Zr1 C5 89.71(6) . . ?
Cl1 Zr1 C2 89.69(4) . . ?
Cl2 Zr1 C2 133.52(5) . . ?
C1 Zr1 C2 33.77(6) . . ?
C21 Zr1 C2 89.10(6) . . ?
C5 Zr1 C2 54.92(6) . . ?
Cl1 Zr1 C26 91.61(4) . . ?
Cl2 Zr1 C26 133.71(4) . . ?
C1 Zr1 C26 88.00(6) . . ?
C21 Zr1 C26 33.79(6) . . ?
C5 Zr1 C26 117.99(6) . . ?
C2 Zr1 C26 91.17(6) . . ?
Cl1 Zr1 C22 132.00(5) . . ?
Cl2 Zr1 C22 87.73(5) . . ?
C1 Zr1 C22 91.06(6) . . ?
C21 Zr1 C22 33.39(6) . . ?
C5 Zr1 C22 96.10(6) . . ?
C2 Zr1 C22 119.43(6) . . ?
C26 Zr1 C22 53.91(6) . . ?
Cl1 Zr1 C4 101.17(5) . . ?
Cl2 Zr1 C4 80.05(5) . . ?
C1 Zr1 C4 54.87(6) . . ?
C21 Zr1 C4 120.82(6) . . ?
C5 Zr1 C4 32.40(6) . . ?
C2 Zr1 C4 53.50(6) . . ?
C26 Zr1 C4 141.77(6) . . ?
C22 Zr1 C4 126.73(6) . . ?
Cl1 Zr1 C24 102.18(4) . . ?
Cl2 Zr1 C24 80.80(5) . . ?
C1 Zr1 C24 121.22(6) . . ?
C21 Zr1 C24 54.45(6) . . ?
C5 Zr1 C24 126.29(6) . . ?
C2 Zr1 C24 141.89(6) . . ?
C26 Zr1 C24 52.91(6) . . ?
C22 Zr1 C24 31.74(6) . . ?
C4 Zr1 C24 151.71(6) . . ?
Cl1 Zr1 C3 78.72(4) . . ?
Cl2 Zr1 C3 104.96(5) . . ?
C1 Zr1 C3 54.59(6) . . ?
C21 Zr1 C3 120.18(6) . . ?
C5 Zr1 C3 53.39(6) . . ?
C2 Zr1 C3 32.19(6) . . ?
C26 Zr1 C3 121.32(6) . . ?
C22 Zr1 C3 145.29(6) . . ?
C4 Zr1 C3 31.42(6) . . ?
C24 Zr1 C3 174.03(6) . . ?
Cl1 Zr1 C25 80.04(4) . . ?
Cl2 Zr1 C25 105.91(4) . . ?
C1 Zr1 C25 119.31(6) . . ?
C21 Zr1 C25 54.70(6) . . ?
C5 Zr1 C25 144.18(6) . . ?
C2 Zr1 C25 120.57(6) . . ?
C26 Zr1 C25 32.02(5) . . ?
C22 Zr1 C25 52.74(6) . . ?
C4 Zr1 C25 173.74(6) . . ?
C24 Zr1 C25 31.34(6) . . ?
C3 Zr1 C25 144.70(6) . . ?
C10 Si1 C11 103.48(10) . . ?
C10 Si1 C21 114.72(9) . . ?
C11 Si1 C21 113.81(9) . . ?
C10 Si1 C1 114.35(10) . . ?
C11 Si1 C1 115.63(9) . . ?
C21 Si1 C1 95.41(8) . . ?
C2 C1 C5 105.64(16) . . ?
C2 C1 Si1 125.79(15) . . ?
C5 C1 Si1 124.06(15) . . ?
C2 C1 Zr1 74.54(10) . . ?
C5 C1 Zr1 74.07(10) . . ?
Si1 C1 Zr1 97.91(8) . . ?
C3 C2 C1 108.94(17) . . ?
C3 C2 C6 121.88(17) . . ?
C1 C2 C6 128.69(17) . . ?
C3 C2 Zr1 78.15(11) . . ?
C1 C2 Zr1 71.69(10) . . ?
C6 C2 Zr1 123.01(13) . . ?
C4 C3 C2 108.39(17) . . ?
C4 C3 C7 125.49(19) . . ?
C2 C3 C7 125.88(19) . . ?
C4 C3 Zr1 73.75(11) . . ?
C2 C3 Zr1 69.66(11) . . ?
C7 C3 Zr1 126.83(13) . . ?
C3 C4 C5 108.16(17) . . ?
C3 C4 C8 125.09(18) . . ?
C5 C4 C8 126.53(18) . . ?
C3 C4 Zr1 74.83(11) . . ?
C5 C4 Zr1 69.71(11) . . ?
C8 C4 Zr1 125.46(14) . . ?
C4 C5 C1 108.84(17) . . ?
C4 C5 C9 123.11(18) . . ?
C1 C5 C9 127.75(18) . . ?
C4 C5 Zr1 77.89(11) . . ?
C1 C5 Zr1 71.98(10) . . ?
C9 C5 Zr1 121.51(14) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C21 C26 105.13(15) . . ?
C22 C21 Si1 128.15(14) . . ?
C26 C21 Si1 123.37(14) . . ?
C22 C21 Zr1 75.93(11) . . ?
C26 C21 Zr1 75.51(10) . . ?
Si1 C21 Zr1 97.95(8) . . ?
C24 C22 C21 109.57(16) . . ?
C24 C22 C23 122.04(18) . . ?
C21 C22 C23 128.31(18) . . ?
C24 C22 Zr1 77.10(11) . . ?
C21 C22 Zr1 70.68(11) . . ?
C23 C22 Zr1 121.41(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C25 109.08(16) . . ?
C22 C24 Zr1 71.16(11) . . ?
C25 C24 Zr1 75.92(11) . . ?
C22 C24 H24 125.5 . . ?
C25 C24 H24 125.5 . . ?
Zr1 C24 H24 119.2 . . ?
C24 C25 C30 132.51(17) . . ?
C24 C25 C26 106.69(16) . . ?
C30 C25 C26 120.80(16) . . ?
C24 C25 Zr1 72.74(11) . . ?
C30 C25 Zr1 123.10(13) . . ?
C26 C25 Zr1 69.30(10) . . ?
C27 C26 C25 118.78(16) . . ?
C27 C26 C21 131.65(16) . . ?
C25 C26 C21 109.44(16) . . ?
C27 C26 Zr1 120.81(13) . . ?
C25 C26 Zr1 78.68(11) . . ?
C21 C26 Zr1 70.70(10) . . ?
C28 C27 C26 121.63(16) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 117.95(16) . . ?
C27 C28 C31 120.19(16) . . ?
C29 C28 C31 121.86(16) . . ?
C30 C29 O35 120.20(16) . . ?
C30 C29 C28 123.18(16) . . ?
O35 C29 C28 116.60(16) . . ?
C29 C30 C25 117.38(16) . . ?
C29 C30 C41 122.50(16) . . ?
C25 C30 C41 120.06(16) . . ?
C34 C31 C32 110.38(17) . . ?
C34 C31 C28 111.05(16) . . ?
C32 C31 C28 109.55(16) . . ?
C34 C31 C33 107.00(17) . . ?
C32 C31 C33 107.05(17) . . ?
C28 C31 C33 111.72(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 O35 C36 116.03(15) . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C41 C46 118.47(17) . . ?
C42 C41 C30 120.32(17) . . ?
C46 C41 C30 121.21(17) . . ?
C41 C42 C43 122.40(18) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 116.53(17) . . ?
C44 C43 C47 127.11(16) . . ?
C42 C43 C47 116.35(17) . . ?
O55 C44 C43 120.07(17) . . ?
O55 C44 C45 117.64(16) . . ?
C43 C44 C45 122.28(16) . . ?
C46 C45 C44 117.11(17) . . ?
C46 C45 C51 121.06(17) . . ?
C44 C45 C51 121.83(16) . . ?
C41 C46 C45 122.02(17) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C49 C47 C50 109.66(18) . . ?
C49 C47 C48 108.39(18) . . ?
C50 C47 C48 105.27(17) . . ?
C49 C47 C43 110.57(17) . . ?
C50 C47 C43 115.23(17) . . ?
C48 C47 C43 107.37(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C54 107.40(19) . . ?
C53 C51 C45 111.93(19) . . ?
C54 C51 C45 111.20(16) . . ?
C53 C51 C52 110.25(19) . . ?
C54 C51 C52 106.5(2) . . ?
C45 C51 C52 109.42(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 O55 C56 111.34(15) . . ?
O55 C56 H56A 109.5 . . ?
O55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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
C10 Si1 C1 C2 -164.93(16) . . . . ?
C11 Si1 C1 C2 -44.87(19) . . . . ?
C21 Si1 C1 C2 74.81(17) . . . . ?
C10 Si1 C1 C5 42.39(19) . . . . ?
C11 Si1 C1 C5 162.45(15) . . . . ?
C21 Si1 C1 C5 -77.87(16) . . . . ?
C10 Si1 C1 Zr1 118.46(9) . . . . ?
C11 Si1 C1 Zr1 -121.48(9) . . . . ?
C21 Si1 C1 Zr1 -1.80(8) . . . . ?
C5 C1 C2 C3 -1.9(2) . . . . ?
Si1 C1 C2 C3 -158.64(14) . . . . ?
Zr1 C1 C2 C3 -69.99(14) . . . . ?
C5 C1 C2 C6 -173.87(19) . . . . ?
Si1 C1 C2 C6 29.4(3) . . . . ?
Zr1 C1 C2 C6 118.0(2) . . . . ?
C5 C1 C2 Zr1 68.09(13) . . . . ?
Si1 C1 C2 Zr1 -88.66(14) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C6 C2 C3 C4 174.29(17) . . . . ?
Zr1 C2 C3 C4 -64.04(14) . . . . ?
C1 C2 C3 C7 -172.91(19) . . . . ?
C6 C2 C3 C7 -0.3(3) . . . . ?
Zr1 C2 C3 C7 121.39(19) . . . . ?
C1 C2 C3 Zr1 65.71(13) . . . . ?
C6 C2 C3 Zr1 -121.67(18) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C7 C3 C4 C5 173.86(19) . . . . ?
Zr1 C3 C4 C5 -62.15(14) . . . . ?
C2 C3 C4 C8 -175.63(19) . . . . ?
C7 C3 C4 C8 -1.0(3) . . . . ?
Zr1 C3 C4 C8 123.0(2) . . . . ?
C2 C3 C4 Zr1 61.41(13) . . . . ?
C7 C3 C4 Zr1 -123.99(19) . . . . ?
C3 C4 C5 C1 -0.5(2) . . . . ?
C8 C4 C5 C1 174.33(19) . . . . ?
Zr1 C4 C5 C1 -65.95(13) . . . . ?
C3 C4 C5 C9 -174.63(19) . . . . ?
C8 C4 C5 C9 0.2(3) . . . . ?
Zr1 C4 C5 C9 119.9(2) . . . . ?
C3 C4 C5 Zr1 65.49(14) . . . . ?
C8 C4 C5 Zr1 -119.7(2) . . . . ?
C2 C1 C5 C4 1.4(2) . . . . ?
Si1 C1 C5 C4 158.70(14) . . . . ?
Zr1 C1 C5 C4 69.87(14) . . . . ?
C2 C1 C5 C9 175.3(2) . . . . ?
Si1 C1 C5 C9 -27.5(3) . . . . ?
Zr1 C1 C5 C9 -116.3(2) . . . . ?
C2 C1 C5 Zr1 -68.43(12) . . . . ?
Si1 C1 C5 Zr1 88.83(13) . . . . ?
C10 Si1 C21 C22 -39.8(2) . . . . ?
C11 Si1 C21 C22 -158.76(17) . . . . ?
C1 Si1 C21 C22 80.13(18) . . . . ?
C10 Si1 C21 C26 163.98(16) . . . . ?
C11 Si1 C21 C26 45.06(19) . . . . ?
C1 Si1 C21 C26 -76.05(17) . . . . ?
C10 Si1 C21 Zr1 -118.17(9) . . . . ?
C11 Si1 C21 Zr1 122.91(9) . . . . ?
C1 Si1 C21 Zr1 1.80(8) . . . . ?
C26 C21 C22 C24 2.5(2) . . . . ?
Si1 C21 C22 C24 -157.04(15) . . . . ?
Zr1 C21 C22 C24 -67.93(15) . . . . ?
C26 C21 C22 C23 -174.3(2) . . . . ?
Si1 C21 C22 C23 26.2(3) . . . . ?
Zr1 C21 C22 C23 115.3(2) . . . . ?
C26 C21 C22 Zr1 70.43(12) . . . . ?
Si1 C21 C22 Zr1 -89.12(15) . . . . ?
C21 C22 C24 C25 -3.3(2) . . . . ?
C23 C22 C24 C25 173.78(19) . . . . ?
Zr1 C22 C24 C25 -67.05(14) . . . . ?
C21 C22 C24 Zr1 63.79(14) . . . . ?
C23 C22 C24 Zr1 -119.2(2) . . . . ?
C22 C24 C25 C30 -176.6(2) . . . . ?
Zr1 C24 C25 C30 119.4(2) . . . . ?
C22 C24 C25 C26 2.6(2) . . . . ?
Zr1 C24 C25 C26 -61.34(13) . . . . ?
C22 C24 C25 Zr1 63.96(14) . . . . ?
C24 C25 C26 C27 -177.31(17) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
Zr1 C25 C26 C27 119.08(17) . . . . ?
C24 C25 C26 C21 -1.0(2) . . . . ?
C30 C25 C26 C21 178.32(17) . . . . ?
Zr1 C25 C26 C21 -64.65(13) . . . . ?
C24 C25 C26 Zr1 63.61(13) . . . . ?
C30 C25 C26 Zr1 -117.03(17) . . . . ?
C22 C21 C26 C27 174.8(2) . . . . ?
Si1 C21 C26 C27 -24.5(3) . . . . ?
Zr1 C21 C26 C27 -114.5(2) . . . . ?
C22 C21 C26 C25 -0.9(2) . . . . ?
Si1 C21 C26 C25 159.92(14) . . . . ?
Zr1 C21 C26 C25 69.87(13) . . . . ?
C22 C21 C26 Zr1 -70.74(13) . . . . ?
Si1 C21 C26 Zr1 90.05(13) . . . . ?
C25 C26 C27 C28 -2.5(3) . . . . ?
C21 C26 C27 C28 -177.8(2) . . . . ?
Zr1 C26 C27 C28 91.3(2) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C26 C27 C28 C31 179.61(17) . . . . ?
C27 C28 C29 C30 5.6(3) . . . . ?
C31 C28 C29 C30 -175.12(18) . . . . ?
C27 C28 C29 O35 -175.81(17) . . . . ?
C31 C28 C29 O35 3.5(3) . . . . ?
O35 C29 C30 C25 175.47(17) . . . . ?
C28 C29 C30 C25 -6.0(3) . . . . ?
O35 C29 C30 C41 -1.8(3) . . . . ?
C28 C29 C30 C41 176.73(18) . . . . ?
C24 C25 C30 C29 -178.7(2) . . . . ?
C26 C25 C30 C29 2.1(3) . . . . ?
Zr1 C25 C30 C29 -82.0(2) . . . . ?
C24 C25 C30 C41 -1.4(3) . . . . ?
C26 C25 C30 C41 179.42(17) . . . . ?
Zr1 C25 C30 C41 95.31(19) . . . . ?
C27 C28 C31 C34 -123.9(2) . . . . ?
C29 C28 C31 C34 56.8(2) . . . . ?
C27 C28 C31 C32 113.9(2) . . . . ?
C29 C28 C31 C32 -65.4(2) . . . . ?
C27 C28 C31 C33 -4.6(3) . . . . ?
C29 C28 C31 C33 176.18(18) . . . . ?
C30 C29 O35 C36 -63.1(2) . . . . ?
C28 C29 O35 C36 118.24(19) . . . . ?
C29 C30 C41 C42 130.3(2) . . . . ?
C25 C30 C41 C42 -46.9(3) . . . . ?
C29 C30 C41 C46 -49.6(3) . . . . ?
C25 C30 C41 C46 133.2(2) . . . . ?
C46 C41 C42 C43 4.6(3) . . . . ?
C30 C41 C42 C43 -175.34(17) . . . . ?
C41 C42 C43 C44 4.6(3) . . . . ?
C41 C42 C43 C47 -174.31(18) . . . . ?
C42 C43 C44 O55 166.81(17) . . . . ?
C47 C43 C44 O55 -14.5(3) . . . . ?
C42 C43 C44 C45 -11.9(3) . . . . ?
C47 C43 C44 C45 166.77(18) . . . . ?
O55 C44 C45 C46 -168.94(16) . . . . ?
C43 C44 C45 C46 9.8(3) . . . . ?
O55 C44 C45 C51 11.3(3) . . . . ?
C43 C44 C45 C51 -169.97(18) . . . . ?
C42 C41 C46 C45 -6.9(3) . . . . ?
C30 C41 C46 C45 173.01(17) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C51 C45 C46 C41 179.75(18) . . . . ?
C44 C43 C47 C49 116.2(2) . . . . ?
C42 C43 C47 C49 -65.1(2) . . . . ?
C44 C43 C47 C50 -8.8(3) . . . . ?
C42 C43 C47 C50 169.91(19) . . . . ?
C44 C43 C47 C48 -125.7(2) . . . . ?
C42 C43 C47 C48 53.0(2) . . . . ?
C46 C45 C51 C53 113.2(2) . . . . ?
C44 C45 C51 C53 -67.0(2) . . . . ?
C46 C45 C51 C54 -7.0(3) . . . . ?
C44 C45 C51 C54 172.84(19) . . . . ?
C46 C45 C51 C52 -124.3(2) . . . . ?
C44 C45 C51 C52 55.5(3) . . . . ?
C43 C44 O55 C56 -75.2(2) . . . . ?
C45 C44 O55 C56 103.6(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


####################################################################### 
# 
# 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_3d-Hf_DT194x1
_database_code_depnum_ccdc_archive 'CCDC 2248326'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 04 octobre 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H40 Cl2 Hf O Si'
_chemical_formula_sum            'C32 H40 Cl2 Hf O Si'
_chemical_formula_weight         718.12
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   13.5837(12)
_cell_length_b                   13.3364(11)
_cell_length_c                   17.0243(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.861(3)
_cell_angle_gamma                90
_cell_volume                     2935.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.2757
_cell_measurement_theta_max      27.5017
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0567443
_diffrn_orient_matrix_UB_21      -0.0209359
_diffrn_orient_matrix_UB_31      -0.0482089
_diffrn_orient_matrix_UB_12      0.0406622
_diffrn_orient_matrix_UB_22      -0.0239596
_diffrn_orient_matrix_UB_32      0.0582665
_diffrn_orient_matrix_UB_13      -0.0101669
_diffrn_orient_matrix_UB_23      -0.0584644
_diffrn_orient_matrix_UB_33      -0.0169458


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1440
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.610

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Total exposition time  [*] :         43.8 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      10.0   1.00     34.0     175   0.27 270.94 336.51  23.00 150.00  #
#  2 Omega    10.0   1.00     34.0      88   0.63 269.39 214.89  27.51 150.00  #
#  3 Fast      1.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_uneti/neti     0.0353
_diffrn_reflns_av_r_equivalents  0.0444
_diffrn_reflns_number            30158
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             6723
_reflns_number_gt                5827
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+7.9943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6723
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.642
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.135

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.69795(2) 0.39928(2) 0.22083(2) 0.01271(6) Uani 1 1 d . . . . .
Cl1 Cl 0.74613(8) 0.54471(7) 0.30906(6) 0.0239(2) Uani 1 1 d . . . . .
Cl2 Cl 0.86365(7) 0.36288(7) 0.20637(6) 0.0235(2) Uani 1 1 d . . . . .
Si1 Si 0.46858(8) 0.29524(8) 0.15047(6) 0.0176(2) Uani 1 1 d . . . . .
O1 O 0.9603(2) 0.0741(2) 0.30236(18) 0.0203(6) Uani 1 1 d . . . . .
C1 C 0.5360(3) 0.3949(3) 0.1068(2) 0.0156(7) Uani 1 1 d . . . . .
C2 C 0.6165(3) 0.3766(3) 0.0708(2) 0.0191(8) Uani 1 1 d . . . . .
C3 C 0.6733(3) 0.4664(3) 0.0723(2) 0.0200(8) Uani 1 1 d . . . . .
C4 C 0.6320(3) 0.5410(3) 0.1126(3) 0.0210(8) Uani 1 1 d . . . . .
C5 C 0.5476(3) 0.4975(3) 0.1344(2) 0.0188(7) Uani 1 1 d . . . . .
C6 C 0.6370(3) 0.2834(3) 0.0282(2) 0.0260(9) Uani 1 1 d . . . . .
H6A H 0.623855 0.297238 -0.030616 0.039 Uiso 1 1 calc R U . . .
H6B H 0.591273 0.229410 0.034902 0.039 Uiso 1 1 calc R U . . .
H6C H 0.709249 0.262907 0.052792 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7558(4) 0.4816(4) 0.0316(3) 0.0309(10) Uani 1 1 d . . . . .
H7A H 0.805972 0.426712 0.046977 0.046 Uiso 1 1 calc R U . . .
H7B H 0.790983 0.545539 0.049789 0.046 Uiso 1 1 calc R U . . .
H7C H 0.724206 0.482531 -0.028427 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6601(4) 0.6498(3) 0.1206(3) 0.0331(10) Uani 1 1 d . . . . .
H8A H 0.604166 0.689012 0.083200 0.050 Uiso 1 1 calc R U . . .
H8B H 0.724007 0.660024 0.106392 0.050 Uiso 1 1 calc R U . . .
H8C H 0.670529 0.671533 0.177600 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4802(3) 0.5588(3) 0.1710(3) 0.0255(9) Uani 1 1 d . . . . .
H9A H 0.520118 0.579749 0.226869 0.038 Uiso 1 1 calc R U . . .
H9B H 0.420866 0.518538 0.173330 0.038 Uiso 1 1 calc R U . . .
H9C H 0.455693 0.618232 0.136713 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4263(3) 0.1831(3) 0.0823(3) 0.0273(9) Uani 1 1 d . . . . .
H10A H 0.486217 0.153431 0.070464 0.041 Uiso 1 1 calc R U . . .
H10B H 0.375012 0.203552 0.030501 0.041 Uiso 1 1 calc R U . . .
H10C H 0.395461 0.133526 0.110246 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3479(3) 0.3353(4) 0.1725(3) 0.0301(9) Uani 1 1 d . . . . .
H11A H 0.316815 0.277393 0.191330 0.045 Uiso 1 1 calc R U . . .
H11B H 0.298875 0.362545 0.122122 0.045 Uiso 1 1 calc R U . . .
H11C H 0.364703 0.386895 0.215519 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5797(3) 0.2720(3) 0.2455(2) 0.0158(7) Uani 1 1 d . . . . .
C13 C 0.6725(3) 0.2148(3) 0.2483(2) 0.0152(7) Uani 1 1 d . . . . .
C14 C 0.7543(3) 0.2427(2) 0.3208(2) 0.0121(6) Uani 1 1 d . . . . .
C15 C 0.7154(3) 0.3176(3) 0.3619(2) 0.0159(7) Uani 1 1 d . . . . .
H15 H 0.754041 0.351866 0.410473 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6092(3) 0.3333(3) 0.3189(2) 0.0159(7) Uani 1 1 d . . . . .
C17 C 0.5411(3) 0.4001(3) 0.3516(3) 0.0202(8) Uani 1 1 d . . . . .
H17A H 0.498229 0.358693 0.375775 0.030 Uiso 1 1 calc R U . . .
H17B H 0.496477 0.440206 0.306373 0.030 Uiso 1 1 calc R U . . .
H17C H 0.584378 0.444778 0.393970 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6902(3) 0.1374(3) 0.1968(2) 0.0159(7) Uani 1 1 d . . . . .
H18 H 0.635431 0.116820 0.149893 0.019 Uiso 1 1 calc R U . . .
C19 C 0.7850(3) 0.0919(3) 0.2136(2) 0.0159(7) Uani 1 1 d . . . . .
C20 C 0.8659(3) 0.1220(3) 0.2871(2) 0.0166(7) Uani 1 1 d . . . . .
C21 C 0.8519(3) 0.1929(3) 0.3418(2) 0.0144(7) Uani 1 1 d . . . . .
C22 C 0.8054(3) 0.0118(3) 0.1543(2) 0.0203(8) Uani 1 1 d . . . . .
C23 C 0.7079(3) -0.0074(3) 0.0812(3) 0.0306(10) Uani 1 1 d . . . . .
H23A H 0.723111 -0.057555 0.044451 0.046 Uiso 1 1 calc R U . . .
H23B H 0.685989 0.055235 0.050693 0.046 Uiso 1 1 calc R U . . .
H23C H 0.652383 -0.032102 0.101666 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8890(4) 0.0522(3) 0.1178(3) 0.0298(10) Uani 1 1 d . . . . .
H24A H 0.955490 0.056513 0.161499 0.045 Uiso 1 1 calc R U . . .
H24B H 0.868954 0.118975 0.094243 0.045 Uiso 1 1 calc R U . . .
H24C H 0.895520 0.006685 0.074445 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8405(4) -0.0885(3) 0.1986(3) 0.0284(9) Uani 1 1 d . . . . .
H25A H 0.790880 -0.109699 0.226700 0.043 Uiso 1 1 calc R U . . .
H25B H 0.908940 -0.080245 0.239309 0.043 Uiso 1 1 calc R U . . .
H25C H 0.844155 -0.139454 0.158152 0.043 Uiso 1 1 calc R U . . .
C26 C 1.0465(3) 0.1381(3) 0.3050(3) 0.0282(9) Uani 1 1 d . . . . .
H26A H 1.022299 0.195611 0.268315 0.042 Uiso 1 1 calc R U . . .
H26B H 1.097636 0.100400 0.286960 0.042 Uiso 1 1 calc R U . . .
H26C H 1.078383 0.161983 0.361592 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9313(3) 0.2153(3) 0.4214(2) 0.0159(7) Uani 1 1 d . . . . .
C28 C 0.9702(3) 0.3119(3) 0.4415(2) 0.0202(8) Uani 1 1 d . . . . .
H28 H 0.947371 0.364790 0.402804 0.024 Uiso 1 1 calc R U . . .
C29 C 1.0426(3) 0.3314(3) 0.5183(3) 0.0239(8) Uani 1 1 d . . . . .
H29 H 1.069195 0.397337 0.531327 0.029 Uiso 1 1 calc R U . . .
C30 C 1.0758(3) 0.2549(3) 0.5754(3) 0.0266(9) Uani 1 1 d . . . . .
H30 H 1.124577 0.268427 0.627758 0.032 Uiso 1 1 calc R U . . .
C31 C 1.0380(3) 0.1589(3) 0.5562(3) 0.0277(9) Uani 1 1 d . . . . .
H31 H 1.060703 0.106443 0.595339 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9666(3) 0.1391(3) 0.4798(2) 0.0204(8) Uani 1 1 d . . . . .
H32 H 0.941327 0.072760 0.466873 0.024 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
Hf1 Cl2 2.3880(9) . ?
Hf1 Cl1 2.4173(9) . ?
Hf1 C1 2.448(4) . ?
Hf1 C12 2.459(4) . ?
Hf1 C2 2.471(4) . ?
Hf1 C5 2.492(4) . ?
Hf1 C16 2.499(4) . ?
Hf1 C13 2.547(3) . ?
Hf1 C15 2.581(4) . ?
Hf1 C4 2.600(4) . ?
Hf1 C3 2.606(4) . ?
Hf1 C14 2.654(3) . ?
Si1 C11 1.868(4) . ?
Si1 C12 1.869(4) . ?
Si1 C10 1.872(4) . ?
Si1 C1 1.891(4) . ?
O1 C20 1.385(4) . ?
O1 C26 1.439(5) . ?
C1 C2 1.429(5) . ?
C1 C5 1.440(5) . ?
C2 C3 1.421(5) . ?
C2 C6 1.506(5) . ?
C3 C4 1.418(6) . ?
C3 C7 1.500(5) . ?
C4 C5 1.431(5) . ?
C4 C8 1.495(6) . ?
C5 C9 1.498(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C16 1.443(5) . ?
C12 C13 1.461(5) . ?
C13 C18 1.422(5) . ?
C13 C14 1.433(5) . ?
C14 C15 1.411(5) . ?
C14 C21 1.427(5) . ?
C15 C16 1.419(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.509(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.447(5) . ?
C19 C22 1.550(5) . ?
C20 C21 1.380(5) . ?
C21 C27 1.482(5) . ?
C22 C23 1.536(6) . ?
C22 C25 1.538(6) . ?
C22 C24 1.550(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.394(5) . ?
C27 C32 1.399(5) . ?
C28 C29 1.398(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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
Cl2 Hf1 Cl1 98.23(4) . . ?
Cl2 Hf1 C1 124.02(9) . . ?
Cl1 Hf1 C1 121.22(9) . . ?
Cl2 Hf1 C12 124.24(9) . . ?
Cl1 Hf1 C12 120.94(9) . . ?
C1 Hf1 C12 69.14(12) . . ?
Cl2 Hf1 C2 90.32(9) . . ?
Cl1 Hf1 C2 133.68(9) . . ?
C1 Hf1 C2 33.78(12) . . ?
C12 Hf1 C2 89.04(13) . . ?
Cl2 Hf1 C5 132.35(9) . . ?
Cl1 Hf1 C5 87.82(9) . . ?
C1 Hf1 C5 33.88(12) . . ?
C12 Hf1 C5 90.23(12) . . ?
C2 Hf1 C5 55.11(12) . . ?
Cl2 Hf1 C16 131.31(9) . . ?
Cl1 Hf1 C16 87.79(9) . . ?
C1 Hf1 C16 91.21(12) . . ?
C12 Hf1 C16 33.83(12) . . ?
C2 Hf1 C16 119.51(13) . . ?
C5 Hf1 C16 95.96(12) . . ?
Cl2 Hf1 C13 90.45(8) . . ?
Cl1 Hf1 C13 133.38(9) . . ?
C1 Hf1 C13 89.03(12) . . ?
C12 Hf1 C13 33.88(11) . . ?
C2 Hf1 C13 91.64(12) . . ?
C5 Hf1 C13 118.91(12) . . ?
C16 Hf1 C13 54.35(12) . . ?
Cl2 Hf1 C15 100.93(8) . . ?
Cl1 Hf1 C15 80.24(8) . . ?
C1 Hf1 C15 122.11(12) . . ?
C12 Hf1 C15 55.13(12) . . ?
C2 Hf1 C15 142.59(12) . . ?
C5 Hf1 C15 126.60(12) . . ?
C16 Hf1 C15 32.38(11) . . ?
C13 Hf1 C15 53.15(11) . . ?
Cl2 Hf1 C4 101.86(9) . . ?
Cl1 Hf1 C4 79.97(10) . . ?
C1 Hf1 C4 54.89(12) . . ?
C12 Hf1 C4 121.45(12) . . ?
C2 Hf1 C4 53.76(13) . . ?
C5 Hf1 C4 32.57(12) . . ?
C16 Hf1 C4 126.68(12) . . ?
C13 Hf1 C4 142.73(12) . . ?
C15 Hf1 C4 151.62(12) . . ?
Cl2 Hf1 C3 79.31(9) . . ?
Cl1 Hf1 C3 104.89(9) . . ?
C1 Hf1 C3 54.67(12) . . ?
C12 Hf1 C3 120.43(12) . . ?
C2 Hf1 C3 32.37(12) . . ?
C5 Hf1 C3 53.69(12) . . ?
C16 Hf1 C3 145.52(12) . . ?
C13 Hf1 C3 121.73(12) . . ?
C15 Hf1 C3 174.81(12) . . ?
C4 Hf1 C3 31.62(13) . . ?
Cl2 Hf1 C14 79.08(7) . . ?
Cl1 Hf1 C14 105.25(8) . . ?
C1 Hf1 C14 120.13(11) . . ?
C12 Hf1 C14 54.73(11) . . ?
C2 Hf1 C14 121.07(12) . . ?
C5 Hf1 C14 144.62(11) . . ?
C16 Hf1 C14 52.99(11) . . ?
C13 Hf1 C14 31.90(11) . . ?
C15 Hf1 C14 31.25(10) . . ?
C4 Hf1 C14 174.58(12) . . ?
C3 Hf1 C14 144.96(12) . . ?
C11 Si1 C12 113.55(19) . . ?
C11 Si1 C10 103.4(2) . . ?
C12 Si1 C10 114.64(18) . . ?
C11 Si1 C1 116.03(19) . . ?
C12 Si1 C1 95.55(16) . . ?
C10 Si1 C1 114.28(19) . . ?
C20 O1 C26 115.5(3) . . ?
C2 C1 C5 106.3(3) . . ?
C2 C1 Si1 125.1(3) . . ?
C5 C1 Si1 123.9(3) . . ?
C2 C1 Hf1 74.0(2) . . ?
C5 C1 Hf1 74.7(2) . . ?
Si1 C1 Hf1 97.51(16) . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 C6 121.7(4) . . ?
C1 C2 C6 128.7(4) . . ?
C3 C2 Hf1 79.0(2) . . ?
C1 C2 Hf1 72.2(2) . . ?
C6 C2 Hf1 120.5(3) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C7 126.2(4) . . ?
C2 C3 C7 125.7(4) . . ?
C4 C3 Hf1 73.9(2) . . ?
C2 C3 Hf1 68.6(2) . . ?
C7 C3 Hf1 127.0(3) . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 C8 126.7(4) . . ?
C5 C4 C8 124.9(4) . . ?
C3 C4 Hf1 74.4(2) . . ?
C5 C4 Hf1 69.6(2) . . ?
C8 C4 Hf1 128.1(3) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C9 121.8(3) . . ?
C1 C5 C9 129.4(4) . . ?
C4 C5 Hf1 77.9(2) . . ?
C1 C5 Hf1 71.4(2) . . ?
C9 C5 Hf1 122.4(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C13 105.0(3) . . ?
C16 C12 Si1 126.2(3) . . ?
C13 C12 Si1 125.1(3) . . ?
C16 C12 Hf1 74.6(2) . . ?
C13 C12 Hf1 76.4(2) . . ?
Si1 C12 Hf1 97.72(15) . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 C12 131.7(3) . . ?
C14 C13 C12 109.0(3) . . ?
C18 C13 Hf1 122.0(2) . . ?
C14 C13 Hf1 78.1(2) . . ?
C12 C13 Hf1 69.76(19) . . ?
C15 C14 C21 131.7(3) . . ?
C15 C14 C13 107.5(3) . . ?
C21 C14 C13 120.7(3) . . ?
C15 C14 Hf1 71.5(2) . . ?
C21 C14 Hf1 126.2(2) . . ?
C13 C14 Hf1 69.95(19) . . ?
C14 C15 C16 108.9(3) . . ?
C14 C15 Hf1 77.2(2) . . ?
C16 C15 Hf1 70.6(2) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 H15 125.5 . . ?
Hf1 C15 H15 118.4 . . ?
C15 C16 C12 109.3(3) . . ?
C15 C16 C17 122.6(3) . . ?
C12 C16 C17 128.0(3) . . ?
C15 C16 Hf1 77.0(2) . . ?
C12 C16 Hf1 71.6(2) . . ?
C17 C16 Hf1 121.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C22 120.8(3) . . ?
C20 C19 C22 121.0(3) . . ?
C21 C20 O1 120.1(3) . . ?
C21 C20 C19 123.3(3) . . ?
O1 C20 C19 116.6(3) . . ?
C20 C21 C14 117.4(3) . . ?
C20 C21 C27 122.9(3) . . ?
C14 C21 C27 119.7(3) . . ?
C23 C22 C25 108.3(3) . . ?
C23 C22 C24 106.7(3) . . ?
C25 C22 C24 110.1(3) . . ?
C23 C22 C19 111.2(3) . . ?
C25 C22 C19 111.8(3) . . ?
C24 C22 C19 108.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.4(3) . . ?
C28 C27 C21 121.7(3) . . ?
C32 C27 C21 119.8(3) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?

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
C11 Si1 C1 C2 -167.1(3) . . . . ?
C12 Si1 C1 C2 73.3(3) . . . . ?
C10 Si1 C1 C2 -46.9(4) . . . . ?
C11 Si1 C1 C5 40.6(4) . . . . ?
C12 Si1 C1 C5 -79.0(3) . . . . ?
C10 Si1 C1 C5 160.8(3) . . . . ?
C11 Si1 C1 Hf1 117.19(19) . . . . ?
C12 Si1 C1 Hf1 -2.42(16) . . . . ?
C10 Si1 C1 Hf1 -122.63(18) . . . . ?
C5 C1 C2 C3 -2.8(4) . . . . ?
Si1 C1 C2 C3 -159.1(3) . . . . ?
Hf1 C1 C2 C3 -71.1(3) . . . . ?
C5 C1 C2 C6 -176.4(4) . . . . ?
Si1 C1 C2 C6 27.3(6) . . . . ?
Hf1 C1 C2 C6 115.2(4) . . . . ?
C5 C1 C2 Hf1 68.3(3) . . . . ?
Si1 C1 C2 Hf1 -88.0(3) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C6 C2 C3 C4 176.8(4) . . . . ?
Hf1 C2 C3 C4 -64.0(3) . . . . ?
C1 C2 C3 C7 -172.4(4) . . . . ?
C6 C2 C3 C7 1.7(6) . . . . ?
Hf1 C2 C3 C7 121.0(4) . . . . ?
C1 C2 C3 Hf1 66.6(3) . . . . ?
C6 C2 C3 Hf1 -119.2(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C7 C3 C4 C5 173.6(4) . . . . ?
Hf1 C3 C4 C5 -61.9(3) . . . . ?
C2 C3 C4 C8 -173.2(4) . . . . ?
C7 C3 C4 C8 1.8(7) . . . . ?
Hf1 C3 C4 C8 126.3(4) . . . . ?
C2 C3 C4 Hf1 60.5(3) . . . . ?
C7 C3 C4 Hf1 -124.5(4) . . . . ?
C3 C4 C5 C1 -0.3(4) . . . . ?
C8 C4 C5 C1 171.7(4) . . . . ?
Hf1 C4 C5 C1 -65.4(3) . . . . ?
C3 C4 C5 C9 -174.2(3) . . . . ?
C8 C4 C5 C9 -2.2(6) . . . . ?
Hf1 C4 C5 C9 120.7(4) . . . . ?
C3 C4 C5 Hf1 65.1(3) . . . . ?
C8 C4 C5 Hf1 -122.9(4) . . . . ?
C2 C1 C5 C4 1.9(4) . . . . ?
Si1 C1 C5 C4 158.6(3) . . . . ?
Hf1 C1 C5 C4 69.7(3) . . . . ?
C2 C1 C5 C9 175.1(4) . . . . ?
Si1 C1 C5 C9 -28.2(6) . . . . ?
Hf1 C1 C5 C9 -117.0(4) . . . . ?
C2 C1 C5 Hf1 -67.8(3) . . . . ?
Si1 C1 C5 Hf1 88.8(3) . . . . ?
C11 Si1 C12 C16 -42.6(4) . . . . ?
C10 Si1 C12 C16 -161.1(3) . . . . ?
C1 Si1 C12 C16 78.9(3) . . . . ?
C11 Si1 C12 C13 162.1(3) . . . . ?
C10 Si1 C12 C13 43.6(4) . . . . ?
C1 Si1 C12 C13 -76.3(3) . . . . ?
C11 Si1 C12 Hf1 -119.14(19) . . . . ?
C10 Si1 C12 Hf1 122.34(18) . . . . ?
C1 Si1 C12 Hf1 2.41(16) . . . . ?
C16 C12 C13 C18 175.1(4) . . . . ?
Si1 C12 C13 C18 -25.4(6) . . . . ?
Hf1 C12 C13 C18 -115.3(4) . . . . ?
C16 C12 C13 C14 -0.6(4) . . . . ?
Si1 C12 C13 C14 158.9(3) . . . . ?
Hf1 C12 C13 C14 69.0(2) . . . . ?
C16 C12 C13 Hf1 -69.6(2) . . . . ?
Si1 C12 C13 Hf1 89.9(3) . . . . ?
C18 C13 C14 C15 -177.8(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
Hf1 C13 C14 C15 62.0(2) . . . . ?
C18 C13 C14 C21 -0.7(5) . . . . ?
C12 C13 C14 C21 175.6(3) . . . . ?
Hf1 C13 C14 C21 -120.9(3) . . . . ?
C18 C13 C14 Hf1 120.2(3) . . . . ?
C12 C13 C14 Hf1 -63.5(2) . . . . ?
C21 C14 C15 C16 -173.6(4) . . . . ?
C13 C14 C15 C16 3.1(4) . . . . ?
Hf1 C14 C15 C16 64.1(2) . . . . ?
C21 C14 C15 Hf1 122.4(4) . . . . ?
C13 C14 C15 Hf1 -61.0(2) . . . . ?
C14 C15 C16 C12 -3.5(4) . . . . ?
Hf1 C15 C16 C12 64.9(2) . . . . ?
C14 C15 C16 C17 172.9(3) . . . . ?
Hf1 C15 C16 C17 -118.7(3) . . . . ?
C14 C15 C16 Hf1 -68.4(3) . . . . ?
C13 C12 C16 C15 2.5(4) . . . . ?
Si1 C12 C16 C15 -156.7(3) . . . . ?
Hf1 C12 C16 C15 -68.4(3) . . . . ?
C13 C12 C16 C17 -173.7(3) . . . . ?
Si1 C12 C16 C17 27.1(5) . . . . ?
Hf1 C12 C16 C17 115.4(4) . . . . ?
C13 C12 C16 Hf1 70.9(2) . . . . ?
Si1 C12 C16 Hf1 -88.3(3) . . . . ?
C14 C13 C18 C19 -2.5(5) . . . . ?
C12 C13 C18 C19 -177.9(4) . . . . ?
Hf1 C13 C18 C19 91.5(4) . . . . ?
C13 C18 C19 C20 2.4(5) . . . . ?
C13 C18 C19 C22 -176.5(3) . . . . ?
C26 O1 C20 C21 -62.2(5) . . . . ?
C26 O1 C20 C19 119.2(4) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C22 C19 C20 C21 180.0(3) . . . . ?
C18 C19 C20 O1 179.6(3) . . . . ?
C22 C19 C20 O1 -1.5(5) . . . . ?
O1 C20 C21 C14 177.4(3) . . . . ?
C19 C20 C21 C14 -4.2(5) . . . . ?
O1 C20 C21 C27 -5.3(5) . . . . ?
C19 C20 C21 C27 173.2(3) . . . . ?
C15 C14 C21 C20 -179.8(4) . . . . ?
C13 C14 C21 C20 4.0(5) . . . . ?
Hf1 C14 C21 C20 -82.6(4) . . . . ?
C15 C14 C21 C27 2.8(6) . . . . ?
C13 C14 C21 C27 -173.5(3) . . . . ?
Hf1 C14 C21 C27 100.0(3) . . . . ?
C18 C19 C22 C23 -1.3(5) . . . . ?
C20 C19 C22 C23 179.8(4) . . . . ?
C18 C19 C22 C25 -122.4(4) . . . . ?
C20 C19 C22 C25 58.7(5) . . . . ?
C18 C19 C22 C24 115.9(4) . . . . ?
C20 C19 C22 C24 -62.9(5) . . . . ?
C20 C21 C27 C28 123.3(4) . . . . ?
C14 C21 C27 C28 -59.4(5) . . . . ?
C20 C21 C27 C32 -58.8(5) . . . . ?
C14 C21 C27 C32 118.5(4) . . . . ?
C32 C27 C28 C29 0.0(6) . . . . ?
C21 C27 C28 C29 177.9(3) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C29 C30 C31 C32 -0.1(7) . . . . ?
C30 C31 C32 C27 -0.5(6) . . . . ?
C28 C27 C32 C31 0.6(6) . . . . ?
C21 C27 C32 C31 -177.4(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_3j_Zr_SAR2307
_database_code_depnum_ccdc_archive 'CCDC 2248330'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'ISCR CNRS Univ Rennes'
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 23 juillet 2021                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C35 H46 Cl2 Si Zr), C7 H16'
_chemical_formula_sum            'C112 H154 Cl6 Si3 Zr3'
_chemical_formula_weight         2070.97
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6320(8)
_cell_length_b                   18.1924(14)
_cell_length_c                   23.8569(17)
_cell_angle_alpha                86.522(3)
_cell_angle_beta                 85.210(2)
_cell_angle_gamma                84.849(2)
_cell_volume                     5433.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9085
_cell_measurement_theta_min      2.2509
_cell_measurement_theta_max      27.4931
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0050593
_diffrn_orient_matrix_UB_21      -0.0488453
_diffrn_orient_matrix_UB_31      -0.0628139
_diffrn_orient_matrix_UB_12      -0.0358960
_diffrn_orient_matrix_UB_22      0.0370101
_diffrn_orient_matrix_UB_32      -0.0199131
_diffrn_orient_matrix_UB_13      0.0333632
_diffrn_orient_matrix_UB_23      0.0210114
_diffrn_orient_matrix_UB_33      -0.0148273


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2180
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.859

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :     1140                                        #
# Total length of scans      :   570.00 (deg.)                                 #
# Rotation speed             :    10.00 sec./deg.                              #
# Total exposition time      :      1 h  35.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega    5.0  0.50    35.0   210  105.0   14.9   14.5    0.0  305.3 150.0 #
#  2 Phi      5.0  0.50    35.0   720  360.0   14.9   10.4  360.0  337.0 150.0 #
#  3 Omega    5.0  0.50    35.0   210  105.0   14.9   14.5  120.0  305.3 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0469
_diffrn_reflns_av_r_equivalents  0.0390
_diffrn_reflns_number            74930
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             24534
_reflns_number_gt                18204
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+1.6020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24534
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.073

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.85678(2) 0.82081(2) 0.49101(2) 0.01321(5) Uani 1 1 d . . . . .
Cl1 Cl 0.95554(5) 0.71935(4) 0.53862(2) 0.03013(14) Uani 1 1 d . . . . .
Cl2 Cl 0.88977(5) 0.91641(4) 0.55310(3) 0.03447(16) Uani 1 1 d . . . . .
C1 C 0.87252(18) 0.99268(12) 0.41106(10) 0.0247(5) Uani 1 1 d . . . . .
H1A H 0.918655 1.019013 0.432502 0.037 Uiso 1 1 calc R U . . .
H1B H 0.799383 0.997791 0.428501 0.037 Uiso 1 1 calc R U . . .
H1C H 0.873807 1.013698 0.372224 0.037 Uiso 1 1 calc R U . . .
C2 C 0.91205(17) 0.91205(12) 0.41098(9) 0.0178(5) Uani 1 1 d . . . . .
C3 C 1.00936(17) 0.88464(12) 0.43195(9) 0.0173(5) Uani 1 1 d . . . . .
H3 H 1.054586 0.912402 0.450666 0.021 Uiso 1 1 calc R U . . .
C4 C 1.02915(16) 0.80879(11) 0.42067(8) 0.0151(4) Uani 1 1 d . . . . .
C5 C 0.93826(16) 0.78817(11) 0.39467(8) 0.0142(4) Uani 1 1 d . . . . .
C6 C 0.86321(16) 0.85300(11) 0.38854(8) 0.0153(4) Uani 1 1 d . . . . .
C7 C 0.69078(19) 0.78672(13) 0.32417(9) 0.0258(5) Uani 1 1 d . . . . .
H7A H 0.615658 0.776344 0.328765 0.039 Uiso 1 1 calc R U . . .
H7B H 0.736059 0.740455 0.328753 0.039 Uiso 1 1 calc R U . . .
H7C H 0.706652 0.809598 0.286502 0.039 Uiso 1 1 calc R U . . .
Si1 Si 0.71745(5) 0.85119(3) 0.37855(2) 0.01604(13) Uani 1 1 d . . . . .
C8 C 0.64777(19) 0.94068(13) 0.35351(10) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.670281 0.951242 0.313745 0.042 Uiso 1 1 calc R U . . .
H8B H 0.665971 0.980515 0.375881 0.042 Uiso 1 1 calc R U . . .
H8C H 0.570516 0.937181 0.357772 0.042 Uiso 1 1 calc R U . . .
C9 C 0.67943(16) 0.82250(11) 0.45469(8) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.69792(16) 0.74868(11) 0.47939(8) 0.0144(4) Uani 1 1 d . . . . .
C11 C 0.69411(16) 0.75082(11) 0.53905(8) 0.0152(4) Uani 1 1 d . . . . .
C12 C 0.67697(16) 0.82648(11) 0.55257(9) 0.0158(4) Uani 1 1 d . . . . .
C13 C 0.66800(16) 0.87031(12) 0.50101(9) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.70127(18) 0.67910(12) 0.44752(9) 0.0209(5) Uani 1 1 d . . . . .
H14A H 0.766683 0.647860 0.454484 0.031 Uiso 1 1 calc R U . . .
H14B H 0.700135 0.692199 0.407109 0.031 Uiso 1 1 calc R U . . .
H14C H 0.639177 0.652110 0.460311 0.031 Uiso 1 1 calc R U . . .
C15 C 0.68837(19) 0.68563(12) 0.58188(9) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.720467 0.699636 0.616221 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5707(2) 0.67508(14) 0.59889(11) 0.0386(7) Uani 1 1 d . . . . .
H16A H 0.536373 0.719814 0.615810 0.058 Uiso 1 1 calc R U . . .
H16B H 0.565623 0.632909 0.626275 0.058 Uiso 1 1 calc R U . . .
H16C H 0.534833 0.665763 0.565456 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7447(2) 0.61113(13) 0.56536(11) 0.0342(6) Uani 1 1 d . . . . .
H17A H 0.703454 0.589155 0.538696 0.051 Uiso 1 1 calc R U . . .
H17B H 0.750740 0.577979 0.599099 0.051 Uiso 1 1 calc R U . . .
H17C H 0.816142 0.618576 0.547720 0.051 Uiso 1 1 calc R U . . .
C18 C 0.65805(18) 0.86186(12) 0.60927(9) 0.0209(5) Uani 1 1 d . . . . .
H18 H 0.687113 0.911343 0.603415 0.025 Uiso 1 1 calc R U . . .
C19 C 0.53828(19) 0.87738(14) 0.62558(10) 0.0322(6) Uani 1 1 d . . . . .
H19A H 0.503728 0.902974 0.593733 0.048 Uiso 1 1 calc R U . . .
H19B H 0.528011 0.908487 0.658046 0.048 Uiso 1 1 calc R U . . .
H19C H 0.506663 0.830571 0.635356 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7141(2) 0.82236(14) 0.65866(10) 0.0328(6) Uani 1 1 d . . . . .
H20A H 0.677774 0.778401 0.671818 0.049 Uiso 1 1 calc R U . . .
H20B H 0.711916 0.855874 0.689460 0.049 Uiso 1 1 calc R U . . .
H20C H 0.788488 0.807572 0.646252 0.049 Uiso 1 1 calc R U . . .
C21 C 0.63868(19) 0.95252(12) 0.49862(10) 0.0244(5) Uani 1 1 d . . . . .
H21A H 0.567813 0.962895 0.517927 0.037 Uiso 1 1 calc R U . . .
H21B H 0.638000 0.971091 0.459217 0.037 Uiso 1 1 calc R U . . .
H21C H 0.691162 0.977035 0.517180 0.037 Uiso 1 1 calc R U . . .
C22 C 0.93730(17) 0.71391(12) 0.37894(8) 0.0155(4) Uani 1 1 d . . . . .
H22 H 0.877185 0.699317 0.362365 0.019 Uiso 1 1 calc R U . . .
C23 C 1.02246(17) 0.66331(11) 0.38753(8) 0.0162(4) Uani 1 1 d . . . . .
C24 C 1.11276(17) 0.68638(12) 0.41202(9) 0.0179(5) Uani 1 1 d . . . . .
H24 H 1.171900 0.651165 0.417014 0.021 Uiso 1 1 calc R U . . .
C25 C 1.11847(17) 0.75652(12) 0.42866(8) 0.0173(5) Uani 1 1 d . . . . .
C26 C 1.21524(17) 0.77779(12) 0.45263(9) 0.0181(5) Uani 1 1 d . . . . .
C27 C 1.20859(18) 0.81481(13) 0.50256(10) 0.0249(5) Uani 1 1 d . . . . .
H27 H 1.140821 0.828169 0.521241 0.030 Uiso 1 1 calc R U . . .
C28 C 1.3004(2) 0.83213(14) 0.52497(11) 0.0334(6) Uani 1 1 d . . . . .
H28 H 1.295231 0.856512 0.559322 0.040 Uiso 1 1 calc R U . . .
C29 C 1.3998(2) 0.81413(14) 0.49764(11) 0.0325(6) Uani 1 1 d . . . . .
H29 H 1.462460 0.826253 0.513113 0.039 Uiso 1 1 calc R U . . .
C30 C 1.40706(19) 0.77848(14) 0.44780(11) 0.0301(6) Uani 1 1 d . . . . .
H30 H 1.474898 0.766486 0.428713 0.036 Uiso 1 1 calc R U . . .
C31 C 1.31542(17) 0.76017(13) 0.42557(10) 0.0231(5) Uani 1 1 d . . . . .
H31 H 1.321145 0.735287 0.391433 0.028 Uiso 1 1 calc R U . . .
C32 C 1.02390(18) 0.58216(12) 0.37292(9) 0.0196(5) Uani 1 1 d . . . . .
C33 C 1.0202(2) 0.53440(13) 0.42837(10) 0.0328(6) Uani 1 1 d . . . . .
H33A H 0.955313 0.549363 0.451774 0.049 Uiso 1 1 calc R U . . .
H33B H 1.082846 0.541104 0.448564 0.049 Uiso 1 1 calc R U . . .
H33C H 1.020236 0.482279 0.420117 0.049 Uiso 1 1 calc R U . . .
C34 C 1.1262(2) 0.55938(14) 0.33649(10) 0.0320(6) Uani 1 1 d . . . . .
H34A H 1.124393 0.508420 0.325679 0.048 Uiso 1 1 calc R U . . .
H34B H 1.188221 0.562762 0.357992 0.048 Uiso 1 1 calc R U . . .
H34C H 1.131266 0.592423 0.302547 0.048 Uiso 1 1 calc R U . . .
C35 C 0.92863(19) 0.56798(13) 0.34119(10) 0.0282(6) Uani 1 1 d . . . . .
H35A H 0.928162 0.599418 0.306354 0.042 Uiso 1 1 calc R U . . .
H35B H 0.862628 0.579447 0.364797 0.042 Uiso 1 1 calc R U . . .
H35C H 0.933785 0.515935 0.331996 0.042 Uiso 1 1 calc R U . . .
Zr2 Zr 0.41756(2) 0.94197(2) 0.17014(2) 0.01348(5) Uani 1 1 d . . . . .
Cl11 Cl 0.45300(5) 1.03259(3) 0.23594(2) 0.02979(14) Uani 1 1 d . . . . .
Cl12 Cl 0.51467(4) 0.83687(3) 0.21420(2) 0.02785(14) Uani 1 1 d . . . . .
C101 C 0.43399(18) 1.11758(12) 0.09613(10) 0.0234(5) Uani 1 1 d . . . . .
H10A H 0.366898 1.122208 0.119925 0.035 Uiso 1 1 calc R U . . .
H10B H 0.422171 1.138672 0.058154 0.035 Uiso 1 1 calc R U . . .
H10C H 0.487318 1.144185 0.112255 0.035 Uiso 1 1 calc R U . . .
C102 C 0.47324(17) 1.03736(12) 0.09314(8) 0.0175(5) Uani 1 1 d . . . . .
C103 C 0.57023(17) 1.00789(12) 0.11365(9) 0.0178(5) Uani 1 1 d . . . . .
H103 H 0.615829 1.034110 0.133364 0.021 Uiso 1 1 calc R U . . .
C104 C 0.58900(16) 0.93285(12) 0.10019(8) 0.0166(4) Uani 1 1 d . . . . .
C105 C 0.49836(16) 0.91475(12) 0.07247(8) 0.0153(4) Uani 1 1 d . . . . .
C106 C 0.42369(17) 0.98016(12) 0.06849(8) 0.0164(4) Uani 1 1 d . . . . .
C107 C 0.21031(19) 1.07397(13) 0.03926(10) 0.0289(6) Uani 1 1 d . . . . .
H10D H 0.225169 1.109928 0.065923 0.043 Uiso 1 1 calc R U . . .
H10E H 0.133180 1.070594 0.040187 0.043 Uiso 1 1 calc R U . . .
H10F H 0.237381 1.089907 0.001173 0.043 Uiso 1 1 calc R U . . .
Si2 Si 0.27730(5) 0.98160(3) 0.05921(2) 0.01746(13) Uani 1 1 d . . . . .
C108 C 0.24387(19) 0.92264(14) 0.00250(9) 0.0278(6) Uani 1 1 d . . . . .
H10G H 0.251298 0.950098 -0.034047 0.042 Uiso 1 1 calc R U . . .
H10H H 0.170297 0.909454 0.010025 0.042 Uiso 1 1 calc R U . . .
H10I H 0.292519 0.877549 0.001866 0.042 Uiso 1 1 calc R U . . .
C109 C 0.23967(16) 0.94812(12) 0.13418(9) 0.0160(4) Uani 1 1 d . . . . .
C110 C 0.22928(16) 0.99266(11) 0.18263(8) 0.0151(4) Uani 1 1 d . . . . .
C111 C 0.23855(16) 0.94515(11) 0.23240(8) 0.0154(4) Uani 1 1 d . . . . .
C112 C 0.25420(16) 0.87086(11) 0.21576(8) 0.0154(4) Uani 1 1 d . . . . .
C113 C 0.25772(16) 0.87300(12) 0.15582(8) 0.0155(4) Uani 1 1 d . . . . .
C114 C 0.20204(19) 1.07483(12) 0.18418(10) 0.0237(5) Uani 1 1 d . . . . .
H11A H 0.130792 1.084604 0.203202 0.036 Uiso 1 1 calc R U . . .
H11B H 0.203119 1.096782 0.145615 0.036 Uiso 1 1 calc R U . . .
H11C H 0.254468 1.096582 0.204725 0.036 Uiso 1 1 calc R U . . .
C115 C 0.22145(18) 0.97662(12) 0.29039(9) 0.0206(5) Uani 1 1 d . . . . .
H115 H 0.250843 1.026066 0.286216 0.025 Uiso 1 1 calc R U . . .
C116 C 0.10221(19) 0.99176(15) 0.30778(10) 0.0317(6) Uani 1 1 d . . . . .
H11D H 0.067503 1.020865 0.277463 0.048 Uiso 1 1 calc R U . . .
H11E H 0.093047 1.019343 0.342127 0.048 Uiso 1 1 calc R U . . .
H11F H 0.069882 0.944747 0.314848 0.048 Uiso 1 1 calc R U . . .
C117 C 0.2784(2) 0.93389(14) 0.33794(10) 0.0337(6) Uani 1 1 d . . . . .
H11G H 0.240374 0.890489 0.350657 0.051 Uiso 1 1 calc R U . . .
H11H H 0.279620 0.965869 0.369448 0.051 Uiso 1 1 calc R U . . .
H11I H 0.351607 0.917912 0.324203 0.051 Uiso 1 1 calc R U . . .
C118 C 0.24501(19) 0.80326(12) 0.25562(9) 0.0240(5) Uani 1 1 d . . . . .
H118 H 0.273361 0.814668 0.291732 0.029 Uiso 1 1 calc R U . . .
C119 C 0.1269(2) 0.79199(14) 0.26847(11) 0.0378(7) Uani 1 1 d . . . . .
H11J H 0.090491 0.835727 0.285899 0.057 Uiso 1 1 calc R U . . .
H11K H 0.119420 0.748512 0.294350 0.057 Uiso 1 1 calc R U . . .
H11L H 0.095096 0.784497 0.233389 0.057 Uiso 1 1 calc R U . . .
C120 C 0.3034(2) 0.72973(13) 0.23727(12) 0.0388(7) Uani 1 1 d . . . . .
H12A H 0.264783 0.709755 0.208474 0.058 Uiso 1 1 calc R U . . .
H12B H 0.306797 0.694431 0.269906 0.058 Uiso 1 1 calc R U . . .
H12C H 0.375883 0.738161 0.221742 0.058 Uiso 1 1 calc R U . . .
C121 C 0.26163(19) 0.80606(12) 0.12109(9) 0.0229(5) Uani 1 1 d . . . . .
H12D H 0.327033 0.774349 0.127141 0.034 Uiso 1 1 calc R U . . .
H12E H 0.260874 0.821932 0.081123 0.034 Uiso 1 1 calc R U . . .
H12F H 0.199535 0.778428 0.132465 0.034 Uiso 1 1 calc R U . . .
C122 C 0.49695(17) 0.84205(12) 0.05365(8) 0.0172(5) Uani 1 1 d . . . . .
H122 H 0.436953 0.829168 0.036058 0.021 Uiso 1 1 calc R U . . .
C123 C 0.58170(18) 0.79043(12) 0.06075(8) 0.0190(5) Uani 1 1 d . . . . .
C124 C 0.58397(19) 0.71145(13) 0.04186(9) 0.0241(5) Uani 1 1 d . . . . .
C125 C 0.4881(2) 0.69891(14) 0.00990(11) 0.0365(7) Uani 1 1 d . . . . .
H12G H 0.422474 0.708280 0.034278 0.055 Uiso 1 1 calc R U . . .
H12H H 0.493948 0.647728 -0.001427 0.055 Uiso 1 1 calc R U . . .
H12I H 0.486231 0.732665 -0.023680 0.055 Uiso 1 1 calc R U . . .
C126 C 0.6863(2) 0.69332(15) 0.00392(11) 0.0417(7) Uani 1 1 d . . . . .
H12J H 0.688864 0.728627 -0.028763 0.063 Uiso 1 1 calc R U . . .
H12K H 0.686796 0.643114 -0.008906 0.063 Uiso 1 1 calc R U . . .
H12L H 0.748609 0.696645 0.025248 0.063 Uiso 1 1 calc R U . . .
C127 C 0.5832(2) 0.65824(14) 0.09455(11) 0.0349(6) Uani 1 1 d . . . . .
H12M H 0.646182 0.663497 0.114893 0.052 Uiso 1 1 calc R U . . .
H12N H 0.584477 0.607283 0.083185 0.052 Uiso 1 1 calc R U . . .
H12O H 0.518610 0.670063 0.119128 0.052 Uiso 1 1 calc R U . . .
C128 C 0.67140(18) 0.81099(12) 0.08723(9) 0.0204(5) Uani 1 1 d . . . . .
H128 H 0.730044 0.775108 0.091395 0.025 Uiso 1 1 calc R U . . .
C129 C 0.67738(17) 0.87964(12) 0.10691(8) 0.0179(5) Uani 1 1 d . . . . .
C130 C 0.77322(17) 0.89861(12) 0.13323(9) 0.0200(5) Uani 1 1 d . . . . .
C131 C 0.87475(18) 0.88058(14) 0.10724(10) 0.0267(5) Uani 1 1 d . . . . .
H131 H 0.881644 0.856238 0.072839 0.032 Uiso 1 1 calc R U . . .
C132 C 0.96516(19) 0.89755(15) 0.13071(10) 0.0326(6) Uani 1 1 d . . . . .
H132 H 1.033436 0.884759 0.112380 0.039 Uiso 1 1 calc R U . . .
C133 C 0.9571(2) 0.93296(15) 0.18059(11) 0.0343(6) Uani 1 1 d . . . . .
H133 H 1.019368 0.944835 0.196616 0.041 Uiso 1 1 calc R U . . .
C134 C 0.8569(2) 0.95105(15) 0.20709(11) 0.0332(6) Uani 1 1 d . . . . .
H134 H 0.850687 0.975088 0.241612 0.040 Uiso 1 1 calc R U . . .
C135 C 0.76596(18) 0.93438(13) 0.18370(10) 0.0257(5) Uani 1 1 d . . . . .
H135 H 0.697890 0.947417 0.202165 0.031 Uiso 1 1 calc R U . . .
Zr3 Zr 0.70529(2) 0.29501(2) 0.18051(2) 0.01529(5) Uani 1 1 d . . . . .
Cl21 Cl 0.60241(5) 0.38942(4) 0.12846(2) 0.03024(14) Uani 1 1 d . . . . .
Cl22 Cl 0.67553(5) 0.19209(3) 0.12467(3) 0.03282(15) Uani 1 1 d . . . . .
C201 C 0.69067(19) 0.12860(12) 0.26604(11) 0.0293(6) Uani 1 1 d . . . . .
H20D H 0.641400 0.100864 0.247765 0.044 Uiso 1 1 calc R U . . .
H20E H 0.694393 0.109983 0.305306 0.044 Uiso 1 1 calc R U . . .
H20F H 0.761726 0.122422 0.246160 0.044 Uiso 1 1 calc R U . . .
C202 C 0.65147(18) 0.20933(12) 0.26433(9) 0.0206(5) Uani 1 1 d . . . . .
C203 C 0.55343(17) 0.23630(12) 0.24416(9) 0.0201(5) Uani 1 1 d . . . . .
H203 H 0.506243 0.207755 0.227527 0.024 Uiso 1 1 calc R U . . .
C204 C 0.53614(16) 0.31307(12) 0.25261(8) 0.0168(4) Uani 1 1 d . . . . .
C205 C 0.62913(17) 0.33453(12) 0.27627(8) 0.0161(4) Uani 1 1 d . . . . .
C206 C 0.70304(17) 0.26956(12) 0.28358(9) 0.0185(5) Uani 1 1 d . . . . .
C207 C 0.8842(2) 0.33513(14) 0.34227(10) 0.0288(6) Uani 1 1 d . . . . .
H20G H 0.868071 0.314807 0.380710 0.043 Uiso 1 1 calc R U . . .
H20H H 0.842095 0.382551 0.336612 0.043 Uiso 1 1 calc R U . . .
H20I H 0.960265 0.342604 0.336483 0.043 Uiso 1 1 calc R U . . .
Si3 Si 0.85007(5) 0.26933(3) 0.29086(3) 0.01951(14) Uani 1 1 d . . . . .
C208 C 0.9169(2) 0.17953(14) 0.31702(11) 0.0336(6) Uani 1 1 d . . . . .
H20J H 0.994460 0.181410 0.311909 0.050 Uiso 1 1 calc R U . . .
H20K H 0.896116 0.139415 0.295773 0.050 Uiso 1 1 calc R U . . .
H20L H 0.895340 0.170661 0.357097 0.050 Uiso 1 1 calc R U . . .
C209 C 0.88471(16) 0.29535(12) 0.21390(9) 0.0179(5) Uani 1 1 d . . . . .
C210 C 0.86494(16) 0.36829(12) 0.18807(9) 0.0178(5) Uani 1 1 d . . . . .
C211 C 0.86695(17) 0.36431(12) 0.12862(9) 0.0186(5) Uani 1 1 d . . . . .
C212 C 0.88294(17) 0.28857(12) 0.11648(9) 0.0187(5) Uani 1 1 d . . . . .
C213 C 0.89518(17) 0.24634(12) 0.16844(9) 0.0192(5) Uani 1 1 d . . . . .
C214 C 0.86152(19) 0.43970(12) 0.21782(9) 0.0245(5) Uani 1 1 d . . . . .
H21D H 0.922838 0.466700 0.203628 0.037 Uiso 1 1 calc R U . . .
H21E H 0.864077 0.428590 0.258425 0.037 Uiso 1 1 calc R U . . .
H21F H 0.795421 0.470041 0.210689 0.037 Uiso 1 1 calc R U . . .
C215 C 0.8779(2) 0.42819(14) 0.08508(10) 0.0299(6) Uani 1 1 d . . . . .
H215 H 0.860640 0.410533 0.048280 0.036 Uiso 1 1 calc R U . . .
C216 C 0.8081(2) 0.50074(15) 0.09501(13) 0.0460(8) Uani 1 1 d . . . . .
H21G H 0.734722 0.489637 0.106679 0.069 Uiso 1 1 calc R U . . .
H21H H 0.808945 0.532015 0.060080 0.069 Uiso 1 1 calc R U . . .
H21I H 0.836099 0.526770 0.124607 0.069 Uiso 1 1 calc R U . . .
C217 C 0.9958(2) 0.44489(16) 0.07864(12) 0.0476(8) Uani 1 1 d . . . . .
H21J H 1.015311 0.463074 0.113890 0.071 Uiso 1 1 calc R U . . .
H21K H 1.006423 0.482574 0.048041 0.071 Uiso 1 1 calc R U . . .
H21L H 1.040721 0.399634 0.069891 0.071 Uiso 1 1 calc R U . . .
C218 C 0.89764(19) 0.25259(14) 0.05999(10) 0.0271(5) Uani 1 1 d . . . . .
H218 H 0.881003 0.200077 0.067868 0.032 Uiso 1 1 calc R U . . .
C219 C 1.0147(2) 0.24986(18) 0.03663(12) 0.0518(8) Uani 1 1 d . . . . .
H21M H 1.025494 0.218094 0.004556 0.078 Uiso 1 1 calc R U . . .
H21N H 1.060472 0.229885 0.066107 0.078 Uiso 1 1 calc R U . . .
H21O H 1.032846 0.299867 0.024314 0.078 Uiso 1 1 calc R U . . .
C220 C 0.8250(2) 0.28474(15) 0.01506(10) 0.0392(7) Uani 1 1 d . . . . .
H22A H 0.752410 0.294908 0.032313 0.059 Uiso 1 1 calc R U . . .
H22B H 0.824651 0.249213 -0.014187 0.059 Uiso 1 1 calc R U . . .
H22C H 0.851281 0.330776 -0.001830 0.059 Uiso 1 1 calc R U . . .
C221 C 0.92761(19) 0.16436(13) 0.17152(10) 0.0286(6) Uani 1 1 d . . . . .
H22D H 0.871204 0.137849 0.158143 0.043 Uiso 1 1 calc R U . . .
H22E H 0.938796 0.147778 0.210596 0.043 Uiso 1 1 calc R U . . .
H22F H 0.993872 0.154241 0.147805 0.043 Uiso 1 1 calc R U . . .
C222 C 0.63243(17) 0.40974(12) 0.28917(8) 0.0164(4) Uani 1 1 d . . . . .
H222 H 0.693503 0.424537 0.304723 0.020 Uiso 1 1 calc R U . . .
C223 C 0.54886(17) 0.46093(12) 0.27948(8) 0.0174(5) Uani 1 1 d . . . . .
C224 C 0.55013(18) 0.54314(12) 0.29026(9) 0.0207(5) Uani 1 1 d . . . . .
C225 C 0.4511(2) 0.56949(14) 0.32771(10) 0.0320(6) Uani 1 1 d . . . . .
H22G H 0.447303 0.538438 0.362736 0.048 Uiso 1 1 calc R U . . .
H22H H 0.387124 0.565897 0.307843 0.048 Uiso 1 1 calc R U . . .
H22I H 0.455734 0.620977 0.336512 0.048 Uiso 1 1 calc R U . . .
C226 C 0.6487(2) 0.55848(13) 0.31909(10) 0.0298(6) Uani 1 1 d . . . . .
H22J H 0.650683 0.529538 0.355051 0.045 Uiso 1 1 calc R U . . .
H22K H 0.645875 0.611228 0.325910 0.045 Uiso 1 1 calc R U . . .
H22L H 0.712940 0.544518 0.294799 0.045 Uiso 1 1 calc R U . . .
C227 C 0.5507(2) 0.58721(13) 0.23328(10) 0.0291(6) Uani 1 1 d . . . . .
H22M H 0.551657 0.639945 0.239316 0.044 Uiso 1 1 calc R U . . .
H22N H 0.486571 0.579217 0.214781 0.044 Uiso 1 1 calc R U . . .
H22O H 0.614158 0.570598 0.209387 0.044 Uiso 1 1 calc R U . . .
C228 C 0.45643(17) 0.43760(12) 0.25728(9) 0.0193(5) Uani 1 1 d . . . . .
H228 H 0.398250 0.473327 0.251402 0.023 Uiso 1 1 calc R U . . .
C229 C 0.44752(17) 0.36602(12) 0.24400(9) 0.0184(5) Uani 1 1 d . . . . .
C230 C 0.34793(17) 0.34456(12) 0.22313(9) 0.0199(5) Uani 1 1 d . . . . .
C231 C 0.34912(18) 0.30188(13) 0.17615(10) 0.0261(5) Uani 1 1 d . . . . .
H231 H 0.415248 0.285371 0.157106 0.031 Uiso 1 1 calc R U . . .
C232 C 0.2550(2) 0.28358(15) 0.15726(10) 0.0322(6) Uani 1 1 d . . . . .
H232 H 0.256958 0.254596 0.125321 0.039 Uiso 1 1 calc R U . . .
C233 C 0.1580(2) 0.30704(15) 0.18441(11) 0.0338(6) Uani 1 1 d . . . . .
H233 H 0.093477 0.294085 0.171309 0.041 Uiso 1 1 calc R U . . .
C234 C 0.1553(2) 0.34949(15) 0.23076(11) 0.0348(6) Uani 1 1 d . . . . .
H234 H 0.088783 0.366190 0.249305 0.042 Uiso 1 1 calc R U . . .
C235 C 0.24960(18) 0.36776(14) 0.25026(10) 0.0275(5) Uani 1 1 d . . . . .
H235 H 0.247102 0.396375 0.282428 0.033 Uiso 1 1 calc R U . . .
C501 C 0.3156(5) 0.5033(3) 0.0668(2) 0.133(2) Uani 1 1 d . U . . .
H50A H 0.383941 0.493712 0.044737 0.199 Uiso 1 1 calc R U . . .
H50B H 0.282050 0.456823 0.074696 0.199 Uiso 1 1 calc R U . . .
H50C H 0.268729 0.538260 0.045399 0.199 Uiso 1 1 calc R U . . .
C502 C 0.3328(4) 0.5329(3) 0.11712(19) 0.0957(14) Uani 1 1 d . U . . .
H50D H 0.367865 0.579329 0.109020 0.115 Uiso 1 1 calc R U . . .
H50E H 0.381196 0.497834 0.138339 0.115 Uiso 1 1 calc R U . . .
C503 C 0.2240(3) 0.5495(2) 0.15473(17) 0.0791(12) Uani 1 1 d . U . . .
H50F H 0.191996 0.502024 0.163375 0.095 Uiso 1 1 calc R U . . .
H50G H 0.241979 0.567220 0.190915 0.095 Uiso 1 1 calc R U . . .
C504 C 0.1391(3) 0.60441(18) 0.13165(13) 0.0665(11) Uani 1 1 d . U . . .
H50H H 0.111993 0.583620 0.098759 0.080 Uiso 1 1 calc R U . . .
H50I H 0.172289 0.650167 0.118148 0.080 Uiso 1 1 calc R U . . .
C505 C 0.0438(3) 0.62478(16) 0.17427(12) 0.0531(9) Uani 1 1 d . U . . .
H50J H 0.011984 0.578688 0.188235 0.064 Uiso 1 1 calc R U . . .
H50K H 0.071359 0.645972 0.206866 0.064 Uiso 1 1 calc R U . . .
C506 C -0.0434(3) 0.67841(19) 0.15276(14) 0.0705(11) Uani 1 1 d . U . . .
H50L H -0.072803 0.657031 0.120804 0.085 Uiso 1 1 calc R U . . .
H50M H -0.012109 0.724522 0.138327 0.085 Uiso 1 1 calc R U . . .
C507 C -0.1338(3) 0.6974(2) 0.19685(16) 0.0762(12) Uani 1 1 d . U . . .
H50N H -0.187418 0.732338 0.180034 0.114 Uiso 1 1 calc R U . . .
H50O H -0.166631 0.652262 0.210720 0.114 Uiso 1 1 calc R U . . .
H50P H -0.105865 0.719834 0.228264 0.114 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 Cl1 2.4129(6) . ?
Zr1 Cl2 2.4369(6) . ?
Zr1 C9 2.466(2) . ?
Zr1 C13 2.470(2) . ?
Zr1 C6 2.475(2) . ?
Zr1 C5 2.521(2) . ?
Zr1 C10 2.537(2) . ?
Zr1 C2 2.547(2) . ?
Zr1 C12 2.597(2) . ?
Zr1 C3 2.607(2) . ?
Zr1 C4 2.637(2) . ?
Zr1 C11 2.656(2) . ?
C1 C2 1.507(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.404(3) . ?
C2 C6 1.437(3) . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C25 1.427(3) . ?
C4 C5 1.438(3) . ?
C5 C22 1.425(3) . ?
C5 C6 1.453(3) . ?
C6 Si1 1.880(2) . ?
C7 Si1 1.871(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Si1 C8 1.869(2) . ?
Si1 C9 1.894(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.437(3) . ?
C9 C10 1.441(3) . ?
C10 C11 1.423(3) . ?
C10 C14 1.511(3) . ?
C11 C12 1.426(3) . ?
C11 C15 1.520(3) . ?
C12 C13 1.432(3) . ?
C12 C18 1.525(3) . ?
C13 C21 1.507(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.531(3) . ?
C15 C16 1.534(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.533(3) . ?
C18 C19 1.536(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.430(3) . ?
C23 C32 1.535(3) . ?
C24 C25 1.369(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.483(3) . ?
C26 C31 1.392(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C35 1.523(3) . ?
C32 C34 1.535(3) . ?
C32 C33 1.538(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Zr2 Cl12 2.4115(6) . ?
Zr2 Cl11 2.4386(6) . ?
Zr2 C109 2.462(2) . ?
Zr2 C110 2.473(2) . ?
Zr2 C106 2.479(2) . ?
Zr2 C105 2.524(2) . ?
Zr2 C113 2.528(2) . ?
Zr2 C102 2.549(2) . ?
Zr2 C111 2.598(2) . ?
Zr2 C103 2.600(2) . ?
Zr2 C104 2.621(2) . ?
Zr2 C112 2.655(2) . ?
C101 C102 1.502(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.407(3) . ?
C102 C106 1.440(3) . ?
C103 C104 1.416(3) . ?
C103 H103 0.9500 . ?
C104 C129 1.424(3) . ?
C104 C105 1.441(3) . ?
C105 C122 1.424(3) . ?
C105 C106 1.454(3) . ?
C106 Si2 1.878(2) . ?
C107 Si2 1.866(2) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
Si2 C108 1.874(2) . ?
Si2 C109 1.890(2) . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 C113 1.437(3) . ?
C109 C110 1.442(3) . ?
C110 C111 1.432(3) . ?
C110 C114 1.505(3) . ?
C111 C112 1.424(3) . ?
C111 C115 1.521(3) . ?
C112 C113 1.425(3) . ?
C112 C118 1.515(3) . ?
C113 C121 1.509(3) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C117 1.529(3) . ?
C115 C116 1.534(3) . ?
C115 H115 1.0000 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 C119 1.527(3) . ?
C118 C120 1.538(3) . ?
C118 H118 1.0000 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.374(3) . ?
C122 H122 0.9500 . ?
C123 C128 1.431(3) . ?
C123 C124 1.529(3) . ?
C124 C125 1.525(3) . ?
C124 C126 1.538(3) . ?
C124 C127 1.539(3) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 0.9800 . ?
C128 C129 1.371(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.486(3) . ?
C130 C135 1.396(3) . ?
C130 C131 1.398(3) . ?
C131 C132 1.380(3) . ?
C131 H131 0.9500 . ?
C132 C133 1.379(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.388(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.383(3) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
Zr3 Cl21 2.4064(6) . ?
Zr3 Cl22 2.4362(6) . ?
Zr3 C209 2.465(2) . ?
Zr3 C206 2.473(2) . ?
Zr3 C213 2.481(2) . ?
Zr3 C205 2.524(2) . ?
Zr3 C210 2.540(2) . ?
Zr3 C202 2.545(2) . ?
Zr3 C212 2.605(2) . ?
Zr3 C203 2.610(2) . ?
Zr3 C204 2.638(2) . ?
Zr3 C211 2.673(2) . ?
C201 C202 1.507(3) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 C203 1.403(3) . ?
C202 C206 1.440(3) . ?
C203 C204 1.418(3) . ?
C203 H203 0.9500 . ?
C204 C229 1.430(3) . ?
C204 C205 1.439(3) . ?
C205 C222 1.426(3) . ?
C205 C206 1.450(3) . ?
C206 Si3 1.879(2) . ?
C207 Si3 1.866(2) . ?
C207 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
Si3 C208 1.868(2) . ?
Si3 C209 1.893(2) . ?
C208 H20J 0.9800 . ?
C208 H20K 0.9800 . ?
C208 H20L 0.9800 . ?
C209 C213 1.435(3) . ?
C209 C210 1.439(3) . ?
C210 C211 1.422(3) . ?
C210 C214 1.513(3) . ?
C211 C212 1.418(3) . ?
C211 C215 1.519(3) . ?
C212 C213 1.430(3) . ?
C212 C218 1.524(3) . ?
C213 C221 1.510(3) . ?
C214 H21D 0.9800 . ?
C214 H21E 0.9800 . ?
C214 H21F 0.9800 . ?
C215 C216 1.539(4) . ?
C215 C217 1.540(4) . ?
C215 H215 1.0000 . ?
C216 H21G 0.9800 . ?
C216 H21H 0.9800 . ?
C216 H21I 0.9800 . ?
C217 H21J 0.9800 . ?
C217 H21K 0.9800 . ?
C217 H21L 0.9800 . ?
C218 C220 1.525(3) . ?
C218 C219 1.533(3) . ?
C218 H218 1.0000 . ?
C219 H21M 0.9800 . ?
C219 H21N 0.9800 . ?
C219 H21O 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 C223 1.369(3) . ?
C222 H222 0.9500 . ?
C223 C228 1.430(3) . ?
C223 C224 1.535(3) . ?
C224 C226 1.527(3) . ?
C224 C225 1.533(3) . ?
C224 C227 1.535(3) . ?
C225 H22G 0.9800 . ?
C225 H22H 0.9800 . ?
C225 H22I 0.9800 . ?
C226 H22J 0.9800 . ?
C226 H22K 0.9800 . ?
C226 H22L 0.9800 . ?
C227 H22M 0.9800 . ?
C227 H22N 0.9800 . ?
C227 H22O 0.9800 . ?
C228 C229 1.375(3) . ?
C228 H228 0.9500 . ?
C229 C230 1.483(3) . ?
C230 C235 1.394(3) . ?
C230 C231 1.400(3) . ?
C231 C232 1.380(3) . ?
C231 H231 0.9500 . ?
C232 C233 1.383(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.389(3) . ?
C234 H234 0.9500 . ?
C235 H235 0.9500 . ?
C501 C502 1.386(5) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
C502 C503 1.593(5) . ?
C502 H50D 0.9900 . ?
C502 H50E 0.9900 . ?
C503 C504 1.513(5) . ?
C503 H50F 0.9900 . ?
C503 H50G 0.9900 . ?
C504 C505 1.543(4) . ?
C504 H50H 0.9900 . ?
C504 H50I 0.9900 . ?
C505 C506 1.506(5) . ?
C505 H50J 0.9900 . ?
C505 H50K 0.9900 . ?
C506 C507 1.518(5) . ?
C506 H50L 0.9900 . ?
C506 H50M 0.9900 . ?
C507 H50N 0.9800 . ?
C507 H50O 0.9800 . ?
C507 H50P 0.9800 . ?

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
Cl1 Zr1 Cl2 97.18(2) . . ?
Cl1 Zr1 C9 128.02(5) . . ?
Cl2 Zr1 C9 118.95(5) . . ?
Cl1 Zr1 C13 132.63(5) . . ?
Cl2 Zr1 C13 86.13(5) . . ?
C9 Zr1 C13 33.86(7) . . ?
Cl1 Zr1 C6 127.51(5) . . ?
Cl2 Zr1 C6 117.81(5) . . ?
C9 Zr1 C6 68.34(7) . . ?
C13 Zr1 C6 90.05(7) . . ?
Cl1 Zr1 C5 93.70(5) . . ?
Cl2 Zr1 C5 132.09(5) . . ?
C9 Zr1 C5 88.41(7) . . ?
C13 Zr1 C5 118.63(7) . . ?
C6 Zr1 C5 33.81(6) . . ?
Cl1 Zr1 C10 94.59(5) . . ?
Cl2 Zr1 C10 134.03(5) . . ?
C9 Zr1 C10 33.44(6) . . ?
C13 Zr1 C10 54.51(7) . . ?
C6 Zr1 C10 87.95(7) . . ?
C5 Zr1 C10 90.98(7) . . ?
Cl1 Zr1 C2 131.78(5) . . ?
Cl2 Zr1 C2 85.49(5) . . ?
C9 Zr1 C2 89.77(7) . . ?
C13 Zr1 C2 95.57(7) . . ?
C6 Zr1 C2 33.22(7) . . ?
C5 Zr1 C2 53.98(7) . . ?
C10 Zr1 C2 117.69(7) . . ?
Cl1 Zr1 C12 100.93(5) . . ?
Cl2 Zr1 C12 80.98(5) . . ?
C9 Zr1 C12 54.93(7) . . ?
C13 Zr1 C12 32.70(6) . . ?
C6 Zr1 C12 121.11(7) . . ?
C5 Zr1 C12 141.85(6) . . ?
C10 Zr1 C12 53.14(6) . . ?
C2 Zr1 C12 126.84(7) . . ?
Cl1 Zr1 C3 101.50(5) . . ?
Cl2 Zr1 C3 78.88(5) . . ?
C9 Zr1 C3 120.15(7) . . ?
C13 Zr1 C3 125.29(7) . . ?
C6 Zr1 C3 54.31(7) . . ?
C5 Zr1 C3 53.22(6) . . ?
C10 Zr1 C3 141.17(7) . . ?
C2 Zr1 C3 31.59(7) . . ?
C12 Zr1 C3 151.44(7) . . ?
Cl1 Zr1 C4 80.66(5) . . ?
Cl2 Zr1 C4 104.53(5) . . ?
C9 Zr1 C4 119.64(6) . . ?
C13 Zr1 C4 144.22(7) . . ?
C6 Zr1 C4 54.60(6) . . ?
C5 Zr1 C4 32.28(6) . . ?
C10 Zr1 C4 121.21(6) . . ?
C2 Zr1 C4 52.56(7) . . ?
C12 Zr1 C4 174.09(6) . . ?
C3 Zr1 C4 31.37(6) . . ?
Cl1 Zr1 C11 81.07(5) . . ?
Cl2 Zr1 C11 107.53(5) . . ?
C9 Zr1 C11 54.27(6) . . ?
C13 Zr1 C11 53.44(7) . . ?
C6 Zr1 C11 118.87(6) . . ?
C5 Zr1 C11 120.24(6) . . ?
C10 Zr1 C11 31.70(6) . . ?
C2 Zr1 C11 143.87(7) . . ?
C12 Zr1 C11 31.48(6) . . ?
C3 Zr1 C11 172.87(6) . . ?
C4 Zr1 C11 144.70(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 109.65(19) . . ?
C3 C2 C1 122.49(19) . . ?
C6 C2 C1 127.81(19) . . ?
C3 C2 Zr1 76.56(12) . . ?
C6 C2 Zr1 70.64(11) . . ?
C1 C2 Zr1 121.59(15) . . ?
C2 C3 C4 108.94(18) . . ?
C2 C3 Zr1 71.85(12) . . ?
C4 C3 Zr1 75.47(12) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Zr1 C3 H3 118.9 . . ?
C3 C4 C25 132.24(19) . . ?
C3 C4 C5 107.18(18) . . ?
C25 C4 C5 120.53(19) . . ?
C3 C4 Zr1 73.16(12) . . ?
C25 C4 Zr1 124.07(14) . . ?
C5 C4 Zr1 69.42(11) . . ?
C22 C5 C4 118.86(19) . . ?
C22 C5 C6 132.45(19) . . ?
C4 C5 C6 108.68(17) . . ?
C22 C5 Zr1 118.23(13) . . ?
C4 C5 Zr1 78.30(11) . . ?
C6 C5 Zr1 71.38(11) . . ?
C2 C6 C5 105.45(17) . . ?
C2 C6 Si1 126.04(16) . . ?
C5 C6 Si1 125.19(15) . . ?
C2 C6 Zr1 76.14(12) . . ?
C5 C6 Zr1 74.82(11) . . ?
Si1 C6 Zr1 98.49(8) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 Si1 C7 102.68(11) . . ?
C8 Si1 C6 115.82(10) . . ?
C7 Si1 C6 113.25(10) . . ?
C8 Si1 C9 114.22(10) . . ?
C7 Si1 C9 116.91(10) . . ?
C6 Si1 C9 94.68(9) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C10 105.68(17) . . ?
C13 C9 Si1 125.64(16) . . ?
C10 C9 Si1 124.64(15) . . ?
C13 C9 Zr1 73.23(11) . . ?
C10 C9 Zr1 76.00(11) . . ?
Si1 C9 Zr1 98.43(8) . . ?
C11 C10 C9 109.75(18) . . ?
C11 C10 C14 124.91(19) . . ?
C9 C10 C14 124.53(18) . . ?
C11 C10 Zr1 78.79(12) . . ?
C9 C10 Zr1 70.57(11) . . ?
C14 C10 Zr1 125.35(14) . . ?
C10 C11 C12 107.45(18) . . ?
C10 C11 C15 127.06(19) . . ?
C12 C11 C15 124.61(18) . . ?
C10 C11 Zr1 69.51(11) . . ?
C12 C11 Zr1 71.97(11) . . ?
C15 C11 Zr1 132.21(14) . . ?
C11 C12 C13 107.92(18) . . ?
C11 C12 C18 130.98(19) . . ?
C13 C12 C18 120.80(19) . . ?
C11 C12 Zr1 76.55(12) . . ?
C13 C12 Zr1 68.76(11) . . ?
C18 C12 Zr1 124.48(14) . . ?
C12 C13 C9 109.16(18) . . ?
C12 C13 C21 123.38(19) . . ?
C9 C13 C21 127.12(19) . . ?
C12 C13 Zr1 78.54(12) . . ?
C9 C13 Zr1 72.91(12) . . ?
C21 C13 Zr1 120.50(14) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 118.03(19) . . ?
C11 C15 C16 108.48(19) . . ?
C17 C15 C16 108.5(2) . . ?
C11 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C20 117.01(19) . . ?
C12 C18 C19 110.91(18) . . ?
C20 C18 C19 110.5(2) . . ?
C12 C18 H18 105.9 . . ?
C20 C18 H18 105.9 . . ?
C19 C18 H18 105.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C5 120.56(19) . . ?
C23 C22 H22 119.7 . . ?
C5 C22 H22 119.7 . . ?
C22 C23 C24 118.99(19) . . ?
C22 C23 C32 122.53(19) . . ?
C24 C23 C32 118.47(19) . . ?
C25 C24 C23 123.5(2) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 C25 C4 117.54(19) . . ?
C24 C25 C26 121.1(2) . . ?
C4 C25 C26 121.33(19) . . ?
C31 C26 C27 118.6(2) . . ?
C31 C26 C25 120.0(2) . . ?
C27 C26 C25 121.4(2) . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.9(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C35 C32 C34 108.37(19) . . ?
C35 C32 C23 112.35(18) . . ?
C34 C32 C23 110.20(18) . . ?
C35 C32 C33 108.35(19) . . ?
C34 C32 C33 109.54(19) . . ?
C23 C32 C33 107.98(18) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl12 Zr2 Cl11 97.08(2) . . ?
Cl12 Zr2 C109 127.96(5) . . ?
Cl11 Zr2 C109 118.86(5) . . ?
Cl12 Zr2 C110 132.27(5) . . ?
Cl11 Zr2 C110 85.96(5) . . ?
C109 Zr2 C110 33.97(7) . . ?
Cl12 Zr2 C106 127.46(5) . . ?
Cl11 Zr2 C106 118.07(5) . . ?
C109 Zr2 C106 68.45(7) . . ?
C110 Zr2 C106 90.44(7) . . ?
Cl12 Zr2 C105 93.68(5) . . ?
Cl11 Zr2 C105 132.02(5) . . ?
C109 Zr2 C105 88.76(7) . . ?
C110 Zr2 C105 119.14(7) . . ?
C106 Zr2 C105 33.79(7) . . ?
Cl12 Zr2 C113 94.53(5) . . ?
Cl11 Zr2 C113 134.09(5) . . ?
C109 Zr2 C113 33.43(7) . . ?
C110 Zr2 C113 54.62(7) . . ?
C106 Zr2 C113 87.78(7) . . ?
C105 Zr2 C113 91.05(7) . . ?
Cl12 Zr2 C102 132.07(5) . . ?
Cl11 Zr2 C102 85.65(5) . . ?
C109 Zr2 C102 89.65(7) . . ?
C110 Zr2 C102 95.66(7) . . ?
C106 Zr2 C102 33.25(7) . . ?
C105 Zr2 C102 53.98(7) . . ?
C113 Zr2 C102 117.45(7) . . ?
Cl12 Zr2 C111 100.51(5) . . ?
Cl11 Zr2 C111 80.96(5) . . ?
C109 Zr2 C111 55.00(6) . . ?
C110 Zr2 C111 32.69(6) . . ?
C106 Zr2 C111 121.41(7) . . ?
C105 Zr2 C111 142.17(6) . . ?
C113 Zr2 C111 53.24(6) . . ?
C102 Zr2 C111 126.98(7) . . ?
Cl12 Zr2 C103 101.77(5) . . ?
Cl11 Zr2 C103 78.72(5) . . ?
C109 Zr2 C103 120.23(7) . . ?
C110 Zr2 C103 125.32(7) . . ?
C106 Zr2 C103 54.44(7) . . ?
C105 Zr2 C103 53.31(6) . . ?
C113 Zr2 C103 141.22(7) . . ?
C102 Zr2 C103 31.69(7) . . ?
C111 Zr2 C103 151.40(7) . . ?
Cl12 Zr2 C104 80.61(5) . . ?
Cl11 Zr2 C104 104.23(5) . . ?
C109 Zr2 C104 120.17(7) . . ?
C110 Zr2 C104 144.81(7) . . ?
C106 Zr2 C104 54.87(7) . . ?
C105 Zr2 C104 32.47(6) . . ?
C113 Zr2 C104 121.47(7) . . ?
C102 Zr2 C104 52.78(7) . . ?
C111 Zr2 C104 174.57(6) . . ?
C103 Zr2 C104 31.47(6) . . ?
Cl12 Zr2 C112 80.84(5) . . ?
Cl11 Zr2 C112 107.52(5) . . ?
C109 Zr2 C112 54.28(6) . . ?
C110 Zr2 C112 53.41(7) . . ?
C106 Zr2 C112 118.84(6) . . ?
C105 Zr2 C112 120.33(6) . . ?
C113 Zr2 C112 31.80(6) . . ?
C102 Zr2 C112 143.78(7) . . ?
C111 Zr2 C112 31.43(6) . . ?
C103 Zr2 C112 173.02(6) . . ?
C104 Zr2 C112 144.82(7) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C106 109.57(19) . . ?
C103 C102 C101 122.73(19) . . ?
C106 C102 C101 127.67(19) . . ?
C103 C102 Zr2 76.14(12) . . ?
C106 C102 Zr2 70.69(11) . . ?
C101 C102 Zr2 121.36(14) . . ?
C102 C103 C104 109.07(19) . . ?
C102 C103 Zr2 72.17(12) . . ?
C104 C103 Zr2 75.08(12) . . ?
C102 C103 H103 125.5 . . ?
C104 C103 H103 125.5 . . ?
Zr2 C103 H103 119.1 . . ?
C103 C104 C129 132.3(2) . . ?
C103 C104 C105 107.17(18) . . ?
C129 C104 C105 120.47(19) . . ?
C103 C104 Zr2 73.45(12) . . ?
C129 C104 Zr2 123.81(14) . . ?
C105 C104 Zr2 70.06(11) . . ?
C122 C105 C104 119.00(19) . . ?
C122 C105 C106 132.29(19) . . ?
C104 C105 C106 108.69(18) . . ?
C122 C105 Zr2 118.74(14) . . ?
C104 C105 Zr2 77.47(11) . . ?
C106 C105 Zr2 71.41(11) . . ?
C102 C106 C105 105.40(18) . . ?
C102 C106 Si2 124.89(16) . . ?
C105 C106 Si2 126.19(15) . . ?
C102 C106 Zr2 76.06(11) . . ?
C105 C106 Zr2 74.80(11) . . ?
Si2 C106 Zr2 98.10(8) . . ?
Si2 C107 H10D 109.5 . . ?
Si2 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
Si2 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C107 Si2 C108 102.85(11) . . ?
C107 Si2 C106 115.33(10) . . ?
C108 Si2 C106 114.47(10) . . ?
C107 Si2 C109 113.49(10) . . ?
C108 Si2 C109 116.35(10) . . ?
C106 Si2 C109 95.02(9) . . ?
Si2 C108 H10G 109.5 . . ?
Si2 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
Si2 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C113 C109 C110 105.75(17) . . ?
C113 C109 Si2 124.53(16) . . ?
C110 C109 Si2 125.64(15) . . ?
C113 C109 Zr2 75.79(11) . . ?
C110 C109 Zr2 73.43(11) . . ?
Si2 C109 Zr2 98.32(9) . . ?
C111 C110 C109 108.97(18) . . ?
C111 C110 C114 122.99(18) . . ?
C109 C110 C114 127.77(18) . . ?
C111 C110 Zr2 78.44(12) . . ?
C109 C110 Zr2 72.60(12) . . ?
C114 C110 Zr2 120.21(14) . . ?
C112 C111 C110 107.98(17) . . ?
C112 C111 C115 131.22(19) . . ?
C110 C111 C115 120.53(18) . . ?
C112 C111 Zr2 76.50(12) . . ?
C110 C111 Zr2 68.86(11) . . ?
C115 C111 Zr2 124.32(14) . . ?
C111 C112 C113 107.51(18) . . ?
C111 C112 C118 124.60(18) . . ?
C113 C112 C118 126.75(19) . . ?
C111 C112 Zr2 72.07(11) . . ?
C113 C112 Zr2 69.17(11) . . ?
C118 C112 Zr2 133.65(14) . . ?
C112 C113 C109 109.73(18) . . ?
C112 C113 C121 124.87(19) . . ?
C109 C113 C121 124.70(19) . . ?
C112 C113 Zr2 79.03(12) . . ?
C109 C113 Zr2 70.78(11) . . ?
C121 C113 Zr2 124.36(14) . . ?
C110 C114 H11A 109.5 . . ?
C110 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C110 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C111 C115 C117 117.07(19) . . ?
C111 C115 C116 110.85(18) . . ?
C117 C115 C116 110.5(2) . . ?
C111 C115 H115 105.8 . . ?
C117 C115 H115 105.8 . . ?
C116 C115 H115 105.8 . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C117 H11G 109.5 . . ?
C115 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C115 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C112 C118 C119 108.32(19) . . ?
C112 C118 C120 118.0(2) . . ?
C119 C118 C120 108.39(19) . . ?
C112 C118 H118 107.2 . . ?
C119 C118 H118 107.2 . . ?
C120 C118 H118 107.2 . . ?
C118 C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C118 C119 H11L 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C113 C121 H12D 109.5 . . ?
C113 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C113 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 C105 120.5(2) . . ?
C123 C122 H122 119.8 . . ?
C105 C122 H122 119.8 . . ?
C122 C123 C128 118.9(2) . . ?
C122 C123 C124 122.7(2) . . ?
C128 C123 C124 118.4(2) . . ?
C125 C124 C123 112.95(19) . . ?
C125 C124 C126 108.8(2) . . ?
C123 C124 C126 109.6(2) . . ?
C125 C124 C127 107.9(2) . . ?
C123 C124 C127 108.41(18) . . ?
C126 C124 C127 109.2(2) . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C124 C127 H12M 109.5 . . ?
C124 C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
C124 C127 H12O 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
C129 C128 C123 123.6(2) . . ?
C129 C128 H128 118.2 . . ?
C123 C128 H128 118.2 . . ?
C128 C129 C104 117.5(2) . . ?
C128 C129 C130 121.5(2) . . ?
C104 C129 C130 121.0(2) . . ?
C135 C130 C131 118.0(2) . . ?
C135 C130 C129 122.2(2) . . ?
C131 C130 C129 119.9(2) . . ?
C132 C131 C130 121.1(2) . . ?
C132 C131 H131 119.4 . . ?
C130 C131 H131 119.4 . . ?
C133 C132 C131 120.5(2) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C132 C133 C134 119.2(2) . . ?
C132 C133 H133 120.4 . . ?
C134 C133 H133 120.4 . . ?
C135 C134 C133 120.6(2) . . ?
C135 C134 H134 119.7 . . ?
C133 C134 H134 119.7 . . ?
C134 C135 C130 120.7(2) . . ?
C134 C135 H135 119.7 . . ?
C130 C135 H135 119.7 . . ?
Cl21 Zr3 Cl22 97.12(2) . . ?
Cl21 Zr3 C209 130.02(5) . . ?
Cl22 Zr3 C209 116.44(5) . . ?
Cl21 Zr3 C206 128.89(5) . . ?
Cl22 Zr3 C206 116.56(5) . . ?
C209 Zr3 C206 68.45(7) . . ?
Cl21 Zr3 C213 131.91(5) . . ?
Cl22 Zr3 C213 84.18(5) . . ?
C209 Zr3 C213 33.74(7) . . ?
C206 Zr3 C213 90.88(7) . . ?
Cl21 Zr3 C205 95.18(5) . . ?
Cl22 Zr3 C205 132.74(5) . . ?
C209 Zr3 C205 88.22(7) . . ?
C206 Zr3 C205 33.73(7) . . ?
C213 Zr3 C205 118.89(7) . . ?
Cl21 Zr3 C210 96.67(5) . . ?
Cl22 Zr3 C210 133.22(5) . . ?
C209 Zr3 C210 33.37(7) . . ?
C206 Zr3 C210 87.36(7) . . ?
C213 Zr3 C210 54.19(7) . . ?
C205 Zr3 C210 89.93(7) . . ?
Cl21 Zr3 C202 131.04(5) . . ?
Cl22 Zr3 C202 84.55(5) . . ?
C209 Zr3 C202 90.15(7) . . ?
C206 Zr3 C202 33.33(7) . . ?
C213 Zr3 C202 97.02(7) . . ?
C205 Zr3 C202 54.02(7) . . ?
C210 Zr3 C202 117.47(7) . . ?
Cl21 Zr3 C212 99.90(5) . . ?
Cl22 Zr3 C212 80.76(5) . . ?
C209 Zr3 C212 54.81(7) . . ?
C206 Zr3 C212 121.54(7) . . ?
C213 Zr3 C212 32.55(7) . . ?
C205 Zr3 C212 141.02(7) . . ?
C210 Zr3 C212 52.87(7) . . ?
C202 Zr3 C212 128.35(7) . . ?
Cl21 Zr3 C203 100.32(5) . . ?
Cl22 Zr3 C203 79.70(5) . . ?
C209 Zr3 C203 120.39(7) . . ?
C206 Zr3 C203 54.30(7) . . ?
C213 Zr3 C203 126.85(7) . . ?
C205 Zr3 C203 53.20(7) . . ?
C210 Zr3 C203 140.36(7) . . ?
C202 Zr3 C203 31.55(7) . . ?
C212 Zr3 C203 153.37(7) . . ?
Cl21 Zr3 C204 80.70(5) . . ?
Cl22 Zr3 C204 106.20(5) . . ?
C209 Zr3 C204 119.53(7) . . ?
C206 Zr3 C204 54.55(7) . . ?
C213 Zr3 C204 145.17(7) . . ?
C205 Zr3 C204 32.27(6) . . ?
C210 Zr3 C204 120.07(7) . . ?
C202 Zr3 C204 52.56(7) . . ?
C212 Zr3 C204 172.93(6) . . ?
C203 Zr3 C204 31.35(6) . . ?
Cl21 Zr3 C211 81.82(5) . . ?
Cl22 Zr3 C211 108.02(5) . . ?
C209 Zr3 C211 54.03(7) . . ?
C206 Zr3 C211 118.26(7) . . ?
C213 Zr3 C211 52.95(7) . . ?
C205 Zr3 C211 118.84(7) . . ?
C210 Zr3 C211 31.54(6) . . ?
C202 Zr3 C211 144.12(7) . . ?
C212 Zr3 C211 31.15(6) . . ?
C203 Zr3 C211 171.77(7) . . ?
C204 Zr3 C211 143.11(7) . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C203 C202 C206 109.52(19) . . ?
C203 C202 C201 122.9(2) . . ?
C206 C202 C201 127.5(2) . . ?
C203 C202 Zr3 76.78(13) . . ?
C206 C202 Zr3 70.59(12) . . ?
C201 C202 Zr3 120.63(15) . . ?
C202 C203 C204 108.98(19) . . ?
C202 C203 Zr3 71.66(12) . . ?
C204 C203 Zr3 75.43(12) . . ?
C202 C203 H203 125.5 . . ?
C204 C203 H203 125.5 . . ?
Zr3 C203 H203 119.2 . . ?
C203 C204 C229 132.5(2) . . ?
C203 C204 C205 107.22(18) . . ?
C229 C204 C205 120.28(19) . . ?
C203 C204 Zr3 73.22(12) . . ?
C229 C204 Zr3 124.01(14) . . ?
C205 C204 Zr3 69.48(11) . . ?
C222 C205 C204 118.82(19) . . ?
C222 C205 C206 132.52(19) . . ?
C204 C205 C206 108.63(18) . . ?
C222 C205 Zr3 118.52(14) . . ?
C204 C205 Zr3 78.25(12) . . ?
C206 C205 Zr3 71.20(11) . . ?
C202 C206 C205 105.55(18) . . ?
C202 C206 Si3 125.17(17) . . ?
C205 C206 Si3 125.95(16) . . ?
C202 C206 Zr3 76.09(12) . . ?
C205 C206 Zr3 75.07(11) . . ?
Si3 C206 Zr3 98.35(9) . . ?
Si3 C207 H20G 109.5 . . ?
Si3 C207 H20H 109.5 . . ?
H20G C207 H20H 109.5 . . ?
Si3 C207 H20I 109.5 . . ?
H20G C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
C207 Si3 C208 102.70(11) . . ?
C207 Si3 C206 113.82(11) . . ?
C208 Si3 C206 115.36(11) . . ?
C207 Si3 C209 116.04(10) . . ?
C208 Si3 C209 114.83(11) . . ?
C206 Si3 C209 94.80(9) . . ?
Si3 C208 H20J 109.5 . . ?
Si3 C208 H20K 109.5 . . ?
H20J C208 H20K 109.5 . . ?
Si3 C208 H20L 109.5 . . ?
H20J C208 H20L 109.5 . . ?
H20K C208 H20L 109.5 . . ?
C213 C209 C210 105.45(18) . . ?
C213 C209 Si3 126.22(16) . . ?
C210 C209 Si3 124.48(16) . . ?
C213 C209 Zr3 73.74(12) . . ?
C210 C209 Zr3 76.16(12) . . ?
Si3 C209 Zr3 98.22(9) . . ?
C211 C210 C209 109.79(19) . . ?
C211 C210 C214 124.1(2) . . ?
C209 C210 C214 125.33(19) . . ?
C211 C210 Zr3 79.39(12) . . ?
C209 C210 Zr3 70.47(11) . . ?
C214 C210 Zr3 124.80(14) . . ?
C212 C211 C210 107.50(19) . . ?
C212 C211 C215 124.6(2) . . ?
C210 C211 C215 126.3(2) . . ?
C212 C211 Zr3 71.79(12) . . ?
C210 C211 Zr3 69.06(12) . . ?
C215 C211 Zr3 135.66(15) . . ?
C211 C212 C213 107.93(18) . . ?
C211 C212 C218 130.1(2) . . ?
C213 C212 C218 121.7(2) . . ?
C211 C212 Zr3 77.06(12) . . ?
C213 C212 Zr3 68.95(12) . . ?
C218 C212 Zr3 123.87(14) . . ?
C212 C213 C209 109.26(19) . . ?
C212 C213 C221 123.1(2) . . ?
C209 C213 C221 127.2(2) . . ?
C212 C213 Zr3 78.49(12) . . ?
C209 C213 Zr3 72.52(12) . . ?
C221 C213 Zr3 121.46(14) . . ?
C210 C214 H21D 109.5 . . ?
C210 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
C210 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C211 C215 C216 118.2(2) . . ?
C211 C215 C217 107.8(2) . . ?
C216 C215 C217 108.8(2) . . ?
C211 C215 H215 107.2 . . ?
C216 C215 H215 107.2 . . ?
C217 C215 H215 107.2 . . ?
C215 C216 H21G 109.5 . . ?
C215 C216 H21H 109.5 . . ?
H21G C216 H21H 109.5 . . ?
C215 C216 H21I 109.5 . . ?
H21G C216 H21I 109.5 . . ?
H21H C216 H21I 109.5 . . ?
C215 C217 H21J 109.5 . . ?
C215 C217 H21K 109.5 . . ?
H21J C217 H21K 109.5 . . ?
C215 C217 H21L 109.5 . . ?
H21J C217 H21L 109.5 . . ?
H21K C217 H21L 109.5 . . ?
C212 C218 C220 116.5(2) . . ?
C212 C218 C219 110.6(2) . . ?
C220 C218 C219 110.3(2) . . ?
C212 C218 H218 106.3 . . ?
C220 C218 H218 106.3 . . ?
C219 C218 H218 106.3 . . ?
C218 C219 H21M 109.5 . . ?
C218 C219 H21N 109.5 . . ?
H21M C219 H21N 109.5 . . ?
C218 C219 H21O 109.5 . . ?
H21M C219 H21O 109.5 . . ?
H21N C219 H21O 109.5 . . ?
C218 C220 H22A 109.5 . . ?
C218 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C218 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C213 C221 H22D 109.5 . . ?
C213 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C213 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C223 C222 C205 120.9(2) . . ?
C223 C222 H222 119.5 . . ?
C205 C222 H222 119.5 . . ?
C222 C223 C228 119.0(2) . . ?
C222 C223 C224 123.1(2) . . ?
C228 C223 C224 117.93(19) . . ?
C226 C224 C225 108.20(19) . . ?
C226 C224 C223 111.96(18) . . ?
C225 C224 C223 110.46(19) . . ?
C226 C224 C227 108.48(19) . . ?
C225 C224 C227 109.42(19) . . ?
C223 C224 C227 108.28(17) . . ?
C224 C225 H22G 109.5 . . ?
C224 C225 H22H 109.5 . . ?
H22G C225 H22H 109.5 . . ?
C224 C225 H22I 109.5 . . ?
H22G C225 H22I 109.5 . . ?
H22H C225 H22I 109.5 . . ?
C224 C226 H22J 109.5 . . ?
C224 C226 H22K 109.5 . . ?
H22J C226 H22K 109.5 . . ?
C224 C226 H22L 109.5 . . ?
H22J C226 H22L 109.5 . . ?
H22K C226 H22L 109.5 . . ?
C224 C227 H22M 109.5 . . ?
C224 C227 H22N 109.5 . . ?
H22M C227 H22N 109.5 . . ?
C224 C227 H22O 109.5 . . ?
H22M C227 H22O 109.5 . . ?
H22N C227 H22O 109.5 . . ?
C229 C228 C223 123.3(2) . . ?
C229 C228 H228 118.4 . . ?
C223 C228 H228 118.4 . . ?
C228 C229 C204 117.7(2) . . ?
C228 C229 C230 120.8(2) . . ?
C204 C229 C230 121.52(19) . . ?
C235 C230 C231 118.3(2) . . ?
C235 C230 C229 119.8(2) . . ?
C231 C230 C229 121.9(2) . . ?
C232 C231 C230 120.6(2) . . ?
C232 C231 H231 119.7 . . ?
C230 C231 H231 119.7 . . ?
C231 C232 C233 120.6(2) . . ?
C231 C232 H232 119.7 . . ?
C233 C232 H232 119.7 . . ?
C232 C233 C234 119.6(2) . . ?
C232 C233 H233 120.2 . . ?
C234 C233 H233 120.2 . . ?
C233 C234 C235 120.2(2) . . ?
C233 C234 H234 119.9 . . ?
C235 C234 H234 119.9 . . ?
C234 C235 C230 120.7(2) . . ?
C234 C235 H235 119.6 . . ?
C230 C235 H235 119.6 . . ?
C502 C501 H50A 109.5 . . ?
C502 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
C502 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
C501 C502 C503 111.6(4) . . ?
C501 C502 H50D 109.3 . . ?
C503 C502 H50D 109.3 . . ?
C501 C502 H50E 109.3 . . ?
C503 C502 H50E 109.3 . . ?
H50D C502 H50E 108.0 . . ?
C504 C503 C502 118.7(3) . . ?
C504 C503 H50F 107.6 . . ?
C502 C503 H50F 107.6 . . ?
C504 C503 H50G 107.6 . . ?
C502 C503 H50G 107.6 . . ?
H50F C503 H50G 107.1 . . ?
C503 C504 C505 114.6(3) . . ?
C503 C504 H50H 108.6 . . ?
C505 C504 H50H 108.6 . . ?
C503 C504 H50I 108.6 . . ?
C505 C504 H50I 108.6 . . ?
H50H C504 H50I 107.6 . . ?
C506 C505 C504 116.3(3) . . ?
C506 C505 H50J 108.2 . . ?
C504 C505 H50J 108.2 . . ?
C506 C505 H50K 108.2 . . ?
C504 C505 H50K 108.2 . . ?
H50J C505 H50K 107.4 . . ?
C505 C506 C507 113.9(3) . . ?
C505 C506 H50L 108.8 . . ?
C507 C506 H50L 108.8 . . ?
C505 C506 H50M 108.8 . . ?
C507 C506 H50M 108.8 . . ?
H50L C506 H50M 107.7 . . ?
C506 C507 H50N 109.5 . . ?
C506 C507 H50O 109.5 . . ?
H50N C507 H50O 109.5 . . ?
C506 C507 H50P 109.5 . . ?
H50N C507 H50P 109.5 . . ?
H50O C507 H50P 109.5 . . ?

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
C6 C2 C3 C4 3.5(2) . . . . ?
C1 C2 C3 C4 -173.96(19) . . . . ?
Zr1 C2 C3 C4 66.95(15) . . . . ?
C6 C2 C3 Zr1 -63.44(14) . . . . ?
C1 C2 C3 Zr1 119.1(2) . . . . ?
C2 C3 C4 C25 174.4(2) . . . . ?
Zr1 C3 C4 C25 -121.1(2) . . . . ?
C2 C3 C4 C5 -3.1(2) . . . . ?
Zr1 C3 C4 C5 61.45(14) . . . . ?
C2 C3 C4 Zr1 -64.59(14) . . . . ?
C3 C4 C5 C22 -179.84(18) . . . . ?
C25 C4 C5 C22 2.3(3) . . . . ?
Zr1 C4 C5 C22 -115.94(18) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C25 C4 C5 C6 -176.22(18) . . . . ?
Zr1 C4 C5 C6 65.53(13) . . . . ?
C3 C4 C5 Zr1 -63.90(14) . . . . ?
C25 C4 C5 Zr1 118.25(18) . . . . ?
C3 C2 C6 C5 -2.4(2) . . . . ?
C1 C2 C6 C5 174.9(2) . . . . ?
Zr1 C2 C6 C5 -69.63(13) . . . . ?
C3 C2 C6 Si1 157.72(15) . . . . ?
C1 C2 C6 Si1 -25.0(3) . . . . ?
Zr1 C2 C6 Si1 90.49(15) . . . . ?
C3 C2 C6 Zr1 67.23(15) . . . . ?
C1 C2 C6 Zr1 -115.5(2) . . . . ?
C22 C5 C6 C2 -177.8(2) . . . . ?
C4 C5 C6 C2 0.4(2) . . . . ?
Zr1 C5 C6 C2 70.58(14) . . . . ?
C22 C5 C6 Si1 21.8(3) . . . . ?
C4 C5 C6 Si1 -159.90(15) . . . . ?
Zr1 C5 C6 Si1 -89.77(14) . . . . ?
C22 C5 C6 Zr1 111.6(2) . . . . ?
C4 C5 C6 Zr1 -70.14(14) . . . . ?
C2 C6 Si1 C8 38.8(2) . . . . ?
C5 C6 Si1 C8 -164.80(17) . . . . ?
Zr1 C6 Si1 C8 117.83(10) . . . . ?
C2 C6 Si1 C7 157.07(18) . . . . ?
C5 C6 Si1 C7 -46.6(2) . . . . ?
Zr1 C6 Si1 C7 -123.93(10) . . . . ?
C2 C6 Si1 C9 -80.97(19) . . . . ?
C5 C6 Si1 C9 75.40(18) . . . . ?
Zr1 C6 Si1 C9 -1.97(9) . . . . ?
C8 Si1 C9 C13 -43.7(2) . . . . ?
C7 Si1 C9 C13 -163.60(17) . . . . ?
C6 Si1 C9 C13 77.34(19) . . . . ?
C8 Si1 C9 C10 162.15(17) . . . . ?
C7 Si1 C9 C10 42.3(2) . . . . ?
C6 Si1 C9 C10 -76.78(18) . . . . ?
C8 Si1 C9 Zr1 -119.09(10) . . . . ?
C7 Si1 C9 Zr1 121.03(10) . . . . ?
C6 Si1 C9 Zr1 1.97(9) . . . . ?
C13 C9 C10 C11 2.0(2) . . . . ?
Si1 C9 C10 C11 160.42(15) . . . . ?
Zr1 C9 C10 C11 69.78(15) . . . . ?
C13 C9 C10 C14 172.14(19) . . . . ?
Si1 C9 C10 C14 -29.5(3) . . . . ?
Zr1 C9 C10 C14 -120.1(2) . . . . ?
C13 C9 C10 Zr1 -67.74(13) . . . . ?
Si1 C9 C10 Zr1 90.65(14) . . . . ?
C9 C10 C11 C12 -2.1(2) . . . . ?
C14 C10 C11 C12 -172.13(19) . . . . ?
Zr1 C10 C11 C12 62.36(14) . . . . ?
C9 C10 C11 C15 167.50(19) . . . . ?
C14 C10 C11 C15 -2.5(3) . . . . ?
Zr1 C10 C11 C15 -128.1(2) . . . . ?
C9 C10 C11 Zr1 -64.44(14) . . . . ?
C14 C10 C11 Zr1 125.5(2) . . . . ?
C10 C11 C12 C13 1.3(2) . . . . ?
C15 C11 C12 C13 -168.63(19) . . . . ?
Zr1 C11 C12 C13 62.04(14) . . . . ?
C10 C11 C12 C18 174.9(2) . . . . ?
C15 C11 C12 C18 5.0(4) . . . . ?
Zr1 C11 C12 C18 -124.3(2) . . . . ?
C10 C11 C12 Zr1 -60.78(14) . . . . ?
C15 C11 C12 Zr1 129.3(2) . . . . ?
C11 C12 C13 C9 0.0(2) . . . . ?
C18 C12 C13 C9 -174.44(19) . . . . ?
Zr1 C12 C13 C9 67.18(14) . . . . ?
C11 C12 C13 C21 173.71(19) . . . . ?
C18 C12 C13 C21 -0.7(3) . . . . ?
Zr1 C12 C13 C21 -119.1(2) . . . . ?
C11 C12 C13 Zr1 -67.18(15) . . . . ?
C18 C12 C13 Zr1 118.39(18) . . . . ?
C10 C9 C13 C12 -1.2(2) . . . . ?
Si1 C9 C13 C12 -159.34(15) . . . . ?
Zr1 C9 C13 C12 -70.92(14) . . . . ?
C10 C9 C13 C21 -174.6(2) . . . . ?
Si1 C9 C13 C21 27.3(3) . . . . ?
Zr1 C9 C13 C21 115.7(2) . . . . ?
C10 C9 C13 Zr1 69.69(13) . . . . ?
Si1 C9 C13 Zr1 -88.41(15) . . . . ?
C10 C11 C15 C17 32.9(3) . . . . ?
C12 C11 C15 C17 -159.2(2) . . . . ?
Zr1 C11 C15 C17 -62.4(3) . . . . ?
C10 C11 C15 C16 -90.9(3) . . . . ?
C12 C11 C15 C16 77.0(3) . . . . ?
Zr1 C11 C15 C16 173.75(16) . . . . ?
C11 C12 C18 C20 33.2(3) . . . . ?
C13 C12 C18 C20 -153.8(2) . . . . ?
Zr1 C12 C18 C20 -69.7(2) . . . . ?
C11 C12 C18 C19 -94.7(3) . . . . ?
C13 C12 C18 C19 78.3(3) . . . . ?
Zr1 C12 C18 C19 162.41(15) . . . . ?
C4 C5 C22 C23 -1.2(3) . . . . ?
C6 C5 C22 C23 176.9(2) . . . . ?
Zr1 C5 C22 C23 -93.1(2) . . . . ?
C5 C22 C23 C24 -0.6(3) . . . . ?
C5 C22 C23 C32 178.17(18) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C32 C23 C24 C25 -177.46(19) . . . . ?
C23 C24 C25 C4 -0.2(3) . . . . ?
C23 C24 C25 C26 -178.59(19) . . . . ?
C3 C4 C25 C24 -178.8(2) . . . . ?
C5 C4 C25 C24 -1.6(3) . . . . ?
Zr1 C4 C25 C24 83.0(2) . . . . ?
C3 C4 C25 C26 -0.5(3) . . . . ?
C5 C4 C25 C26 176.75(18) . . . . ?
Zr1 C4 C25 C26 -98.6(2) . . . . ?
C24 C25 C26 C31 48.2(3) . . . . ?
C4 C25 C26 C31 -130.1(2) . . . . ?
C24 C25 C26 C27 -131.1(2) . . . . ?
C4 C25 C26 C27 50.6(3) . . . . ?
C31 C26 C27 C28 -1.2(3) . . . . ?
C25 C26 C27 C28 178.1(2) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C30 C31 C26 0.5(4) . . . . ?
C27 C26 C31 C30 0.4(3) . . . . ?
C25 C26 C31 C30 -178.9(2) . . . . ?
C22 C23 C32 C35 7.8(3) . . . . ?
C24 C23 C32 C35 -173.45(19) . . . . ?
C22 C23 C32 C34 128.7(2) . . . . ?
C24 C23 C32 C34 -52.5(3) . . . . ?
C22 C23 C32 C33 -111.7(2) . . . . ?
C24 C23 C32 C33 67.1(2) . . . . ?
C106 C102 C103 C104 3.3(2) . . . . ?
C101 C102 C103 C104 -174.82(19) . . . . ?
Zr2 C102 C103 C104 66.58(15) . . . . ?
C106 C102 C103 Zr2 -63.31(14) . . . . ?
C101 C102 C103 Zr2 118.59(19) . . . . ?
C102 C103 C104 C129 174.3(2) . . . . ?
Zr2 C103 C104 C129 -121.0(2) . . . . ?
C102 C103 C104 C105 -2.4(2) . . . . ?
Zr2 C103 C104 C105 62.34(14) . . . . ?
C102 C103 C104 Zr2 -64.70(14) . . . . ?
C103 C104 C105 C122 179.32(18) . . . . ?
C129 C104 C105 C122 2.1(3) . . . . ?
Zr2 C104 C105 C122 -116.10(18) . . . . ?
C103 C104 C105 C106 0.6(2) . . . . ?
C129 C104 C105 C106 -176.58(18) . . . . ?
Zr2 C104 C105 C106 65.17(13) . . . . ?
C103 C104 C105 Zr2 -64.58(14) . . . . ?
C129 C104 C105 Zr2 118.25(18) . . . . ?
C103 C102 C106 C105 -2.8(2) . . . . ?
C101 C102 C106 C105 175.2(2) . . . . ?
Zr2 C102 C106 C105 -69.60(13) . . . . ?
C103 C102 C106 Si2 157.03(15) . . . . ?
C101 C102 C106 Si2 -25.0(3) . . . . ?
Zr2 C102 C106 Si2 90.23(15) . . . . ?
C103 C102 C106 Zr2 66.80(15) . . . . ?
C101 C102 C106 Zr2 -115.2(2) . . . . ?
C122 C105 C106 C102 -177.2(2) . . . . ?
C104 C105 C106 C102 1.3(2) . . . . ?
Zr2 C105 C106 C102 70.51(13) . . . . ?
C122 C105 C106 Si2 23.3(3) . . . . ?
C104 C105 C106 Si2 -158.17(15) . . . . ?
Zr2 C105 C106 Si2 -88.98(15) . . . . ?
C122 C105 C106 Zr2 112.3(2) . . . . ?
C104 C105 C106 Zr2 -69.18(14) . . . . ?
C102 C106 Si2 C107 37.7(2) . . . . ?
C105 C106 Si2 C107 -166.58(17) . . . . ?
Zr2 C106 Si2 C107 116.36(10) . . . . ?
C102 C106 Si2 C108 156.80(17) . . . . ?
C105 C106 Si2 C108 -47.5(2) . . . . ?
Zr2 C106 Si2 C108 -124.58(10) . . . . ?
C102 C106 Si2 C109 -81.23(18) . . . . ?
C105 C106 Si2 C109 74.45(18) . . . . ?
Zr2 C106 Si2 C109 -2.61(9) . . . . ?
C107 Si2 C109 C113 163.76(17) . . . . ?
C108 Si2 C109 C113 44.7(2) . . . . ?
C106 Si2 C109 C113 -75.81(18) . . . . ?
C107 Si2 C109 C110 -42.3(2) . . . . ?
C108 Si2 C109 C110 -161.33(18) . . . . ?
C106 Si2 C109 C110 78.16(19) . . . . ?
C107 Si2 C109 Zr2 -117.80(10) . . . . ?
C108 Si2 C109 Zr2 123.13(10) . . . . ?
C106 Si2 C109 Zr2 2.62(9) . . . . ?
C113 C109 C110 C111 -1.2(2) . . . . ?
Si2 C109 C110 C111 -159.17(15) . . . . ?
Zr2 C109 C110 C111 -70.75(14) . . . . ?
C113 C109 C110 C114 -175.4(2) . . . . ?
Si2 C109 C110 C114 26.7(3) . . . . ?
Zr2 C109 C110 C114 115.1(2) . . . . ?
C113 C109 C110 Zr2 69.51(14) . . . . ?
Si2 C109 C110 Zr2 -88.43(15) . . . . ?
C109 C110 C111 C112 -0.3(2) . . . . ?
C114 C110 C111 C112 174.21(19) . . . . ?
Zr2 C110 C111 C112 -67.13(15) . . . . ?
C109 C110 C111 C115 -174.86(19) . . . . ?
C114 C110 C111 C115 -0.4(3) . . . . ?
Zr2 C110 C111 C115 118.28(18) . . . . ?
C109 C110 C111 Zr2 66.85(14) . . . . ?
C114 C110 C111 Zr2 -118.7(2) . . . . ?
C110 C111 C112 C113 1.7(2) . . . . ?
C115 C111 C112 C113 175.5(2) . . . . ?
Zr2 C111 C112 C113 -60.40(14) . . . . ?
C110 C111 C112 C118 -166.74(19) . . . . ?
C115 C111 C112 C118 7.1(4) . . . . ?
Zr2 C111 C112 C118 131.2(2) . . . . ?
C110 C111 C112 Zr2 62.11(14) . . . . ?
C115 C111 C112 Zr2 -124.1(2) . . . . ?
C111 C112 C113 C109 -2.5(2) . . . . ?
C118 C112 C113 C109 165.6(2) . . . . ?
Zr2 C112 C113 C109 -64.80(14) . . . . ?
C111 C112 C113 C121 -173.3(2) . . . . ?
C118 C112 C113 C121 -5.2(3) . . . . ?
Zr2 C112 C113 C121 124.4(2) . . . . ?
C111 C112 C113 Zr2 62.27(15) . . . . ?
C118 C112 C113 Zr2 -129.6(2) . . . . ?
C110 C109 C113 C112 2.3(2) . . . . ?
Si2 C109 C113 C112 160.57(15) . . . . ?
Zr2 C109 C113 C112 70.17(15) . . . . ?
C110 C109 C113 C121 173.1(2) . . . . ?
Si2 C109 C113 C121 -28.7(3) . . . . ?
Zr2 C109 C113 C121 -119.1(2) . . . . ?
C110 C109 C113 Zr2 -67.85(14) . . . . ?
Si2 C109 C113 Zr2 90.40(14) . . . . ?
C112 C111 C115 C117 33.6(3) . . . . ?
C110 C111 C115 C117 -153.3(2) . . . . ?
Zr2 C111 C115 C117 -69.3(2) . . . . ?
C112 C111 C115 C116 -94.4(3) . . . . ?
C110 C111 C115 C116 78.7(2) . . . . ?
Zr2 C111 C115 C116 162.71(15) . . . . ?
C111 C112 C118 C119 79.3(3) . . . . ?
C113 C112 C118 C119 -86.9(3) . . . . ?
Zr2 C112 C118 C119 177.39(16) . . . . ?
C111 C112 C118 C120 -157.2(2) . . . . ?
C113 C112 C118 C120 36.6(3) . . . . ?
Zr2 C112 C118 C120 -59.1(3) . . . . ?
C104 C105 C122 C123 -1.4(3) . . . . ?
C106 C105 C122 C123 177.0(2) . . . . ?
Zr2 C105 C122 C123 -92.6(2) . . . . ?
C105 C122 C123 C128 -0.1(3) . . . . ?
C105 C122 C123 C124 179.42(19) . . . . ?
C122 C123 C124 C125 5.4(3) . . . . ?
C128 C123 C124 C125 -175.1(2) . . . . ?
C122 C123 C124 C126 126.8(2) . . . . ?
C128 C123 C124 C126 -53.6(3) . . . . ?
C122 C123 C124 C127 -114.1(2) . . . . ?
C128 C123 C124 C127 65.4(3) . . . . ?
C122 C123 C128 C129 1.0(3) . . . . ?
C124 C123 C128 C129 -178.6(2) . . . . ?
C123 C128 C129 C104 -0.2(3) . . . . ?
C123 C128 C129 C130 -178.93(19) . . . . ?
C103 C104 C129 C128 -177.7(2) . . . . ?
C105 C104 C129 C128 -1.4(3) . . . . ?
Zr2 C104 C129 C128 83.9(2) . . . . ?
C103 C104 C129 C130 1.0(3) . . . . ?
C105 C104 C129 C130 177.38(18) . . . . ?
Zr2 C104 C129 C130 -97.3(2) . . . . ?
C128 C129 C130 C135 -133.3(2) . . . . ?
C104 C129 C130 C135 48.0(3) . . . . ?
C128 C129 C130 C131 46.8(3) . . . . ?
C104 C129 C130 C131 -131.9(2) . . . . ?
C135 C130 C131 C132 0.0(4) . . . . ?
C129 C130 C131 C132 180.0(2) . . . . ?
C130 C131 C132 C133 -0.1(4) . . . . ?
C131 C132 C133 C134 0.3(4) . . . . ?
C132 C133 C134 C135 -0.5(4) . . . . ?
C133 C134 C135 C130 0.5(4) . . . . ?
C131 C130 C135 C134 -0.2(4) . . . . ?
C129 C130 C135 C134 179.8(2) . . . . ?
C206 C202 C203 C204 -3.2(2) . . . . ?
C201 C202 C203 C204 175.1(2) . . . . ?
Zr3 C202 C203 C204 -66.79(15) . . . . ?
C206 C202 C203 Zr3 63.54(15) . . . . ?
C201 C202 C203 Zr3 -118.1(2) . . . . ?
C202 C203 C204 C229 -174.6(2) . . . . ?
Zr3 C203 C204 C229 121.1(2) . . . . ?
C202 C203 C204 C205 2.8(2) . . . . ?
Zr3 C203 C204 C205 -61.52(14) . . . . ?
C202 C203 C204 Zr3 64.34(15) . . . . ?
C203 C204 C205 C222 -179.79(18) . . . . ?
C229 C204 C205 C222 -2.0(3) . . . . ?
Zr3 C204 C205 C222 116.24(18) . . . . ?
C203 C204 C205 C206 -1.4(2) . . . . ?
C229 C204 C205 C206 176.44(18) . . . . ?
Zr3 C204 C205 C206 -65.33(14) . . . . ?
C203 C204 C205 Zr3 63.97(15) . . . . ?
C229 C204 C205 Zr3 -118.23(18) . . . . ?
C203 C202 C206 C205 2.3(2) . . . . ?
C201 C202 C206 C205 -175.9(2) . . . . ?
Zr3 C202 C206 C205 69.85(14) . . . . ?
C203 C202 C206 Si3 -158.01(16) . . . . ?
C201 C202 C206 Si3 23.8(3) . . . . ?
Zr3 C202 C206 Si3 -90.48(15) . . . . ?
C203 C202 C206 Zr3 -67.53(16) . . . . ?
C201 C202 C206 Zr3 114.2(2) . . . . ?
C222 C205 C206 C202 177.6(2) . . . . ?
C204 C205 C206 C202 -0.6(2) . . . . ?
Zr3 C205 C206 C202 -70.58(14) . . . . ?
C222 C205 C206 Si3 -22.3(3) . . . . ?
C204 C205 C206 Si3 159.57(15) . . . . ?
Zr3 C205 C206 Si3 89.55(15) . . . . ?
C222 C205 C206 Zr3 -111.8(2) . . . . ?
C204 C205 C206 Zr3 70.02(14) . . . . ?
C202 C206 Si3 C207 -156.32(18) . . . . ?
C205 C206 Si3 C207 47.3(2) . . . . ?
Zr3 C206 Si3 C207 124.87(10) . . . . ?
C202 C206 Si3 C208 -38.0(2) . . . . ?
C205 C206 Si3 C208 165.66(18) . . . . ?
Zr3 C206 Si3 C208 -116.77(11) . . . . ?
C202 C206 Si3 C209 82.45(19) . . . . ?
C205 C206 Si3 C209 -73.94(19) . . . . ?
Zr3 C206 Si3 C209 3.63(10) . . . . ?
C207 Si3 C209 C213 161.06(18) . . . . ?
C208 Si3 C209 C213 41.3(2) . . . . ?
C206 Si3 C209 C213 -79.5(2) . . . . ?
C207 Si3 C209 C210 -44.3(2) . . . . ?
C208 Si3 C209 C210 -164.00(17) . . . . ?
C206 Si3 C209 C210 75.18(18) . . . . ?
C207 Si3 C209 Zr3 -123.11(10) . . . . ?
C208 Si3 C209 Zr3 117.18(11) . . . . ?
C206 Si3 C209 Zr3 -3.64(10) . . . . ?
C213 C209 C210 C211 -2.0(2) . . . . ?
Si3 C209 C210 C211 -160.96(15) . . . . ?
Zr3 C209 C210 C211 -70.41(15) . . . . ?
C213 C209 C210 C214 -172.2(2) . . . . ?
Si3 C209 C210 C214 28.8(3) . . . . ?
Zr3 C209 C210 C214 119.4(2) . . . . ?
C213 C209 C210 Zr3 68.45(14) . . . . ?
Si3 C209 C210 Zr3 -90.54(14) . . . . ?
C209 C210 C211 C212 2.7(2) . . . . ?
C214 C210 C211 C212 173.1(2) . . . . ?
Zr3 C210 C211 C212 -61.87(15) . . . . ?
C209 C210 C211 C215 -163.4(2) . . . . ?
C214 C210 C211 C215 6.9(3) . . . . ?
Zr3 C210 C211 C215 132.0(2) . . . . ?
C209 C210 C211 Zr3 64.60(14) . . . . ?
C214 C210 C211 Zr3 -125.1(2) . . . . ?
C210 C211 C212 C213 -2.4(2) . . . . ?
C215 C211 C212 C213 164.0(2) . . . . ?
Zr3 C211 C212 C213 -62.51(14) . . . . ?
C210 C211 C212 C218 -176.2(2) . . . . ?
C215 C211 C212 C218 -9.8(4) . . . . ?
Zr3 C211 C212 C218 123.6(2) . . . . ?
C210 C211 C212 Zr3 60.12(15) . . . . ?
C215 C211 C212 Zr3 -133.4(2) . . . . ?
C211 C212 C213 C209 1.2(2) . . . . ?
C218 C212 C213 C209 175.67(19) . . . . ?
Zr3 C212 C213 C209 -66.68(15) . . . . ?
C211 C212 C213 C221 -171.9(2) . . . . ?
C218 C212 C213 C221 2.6(3) . . . . ?
Zr3 C212 C213 C221 120.2(2) . . . . ?
C211 C212 C213 Zr3 67.87(15) . . . . ?
C218 C212 C213 Zr3 -117.66(19) . . . . ?
C210 C209 C213 C212 0.5(2) . . . . ?
Si3 C209 C213 C212 158.98(16) . . . . ?
Zr3 C209 C213 C212 70.64(15) . . . . ?
C210 C209 C213 C221 173.2(2) . . . . ?
Si3 C209 C213 C221 -28.3(3) . . . . ?
Zr3 C209 C213 C221 -116.6(2) . . . . ?
C210 C209 C213 Zr3 -70.18(14) . . . . ?
Si3 C209 C213 Zr3 88.34(16) . . . . ?
C212 C211 C215 C216 149.5(2) . . . . ?
C210 C211 C215 C216 -46.7(3) . . . . ?
Zr3 C211 C215 C216 50.1(3) . . . . ?
C212 C211 C215 C217 -86.8(3) . . . . ?
C210 C211 C215 C217 77.1(3) . . . . ?
Zr3 C211 C215 C217 173.89(17) . . . . ?
C211 C212 C218 C220 -42.4(3) . . . . ?
C213 C212 C218 C220 144.5(2) . . . . ?
Zr3 C212 C218 C220 59.9(3) . . . . ?
C211 C212 C218 C219 84.7(3) . . . . ?
C213 C212 C218 C219 -88.5(3) . . . . ?
Zr3 C212 C218 C219 -173.09(18) . . . . ?
C204 C205 C222 C223 0.1(3) . . . . ?
C206 C205 C222 C223 -177.8(2) . . . . ?
Zr3 C205 C222 C223 92.1(2) . . . . ?
C205 C222 C223 C228 1.4(3) . . . . ?
C205 C222 C223 C224 -177.37(19) . . . . ?
C222 C223 C224 C226 -6.7(3) . . . . ?
C228 C223 C224 C226 174.53(19) . . . . ?
C222 C223 C224 C225 -127.3(2) . . . . ?
C228 C223 C224 C225 53.9(3) . . . . ?
C222 C223 C224 C227 112.9(2) . . . . ?
C228 C223 C224 C227 -65.9(2) . . . . ?
C222 C223 C228 C229 -1.3(3) . . . . ?
C224 C223 C228 C229 177.6(2) . . . . ?
C223 C228 C229 C204 -0.6(3) . . . . ?
C223 C228 C229 C230 177.66(19) . . . . ?
C203 C204 C229 C228 179.3(2) . . . . ?
C205 C204 C229 C228 2.2(3) . . . . ?
Zr3 C204 C229 C228 -82.3(2) . . . . ?
C203 C204 C229 C230 1.1(4) . . . . ?
C205 C204 C229 C230 -176.04(19) . . . . ?
Zr3 C204 C229 C230 99.5(2) . . . . ?
C228 C229 C230 C235 -46.0(3) . . . . ?
C204 C229 C230 C235 132.2(2) . . . . ?
C228 C229 C230 C231 133.3(2) . . . . ?
C204 C229 C230 C231 -48.5(3) . . . . ?
C235 C230 C231 C232 0.2(4) . . . . ?
C229 C230 C231 C232 -179.1(2) . . . . ?
C230 C231 C232 C233 0.0(4) . . . . ?
C231 C232 C233 C234 0.3(4) . . . . ?
C232 C233 C234 C235 -0.7(4) . . . . ?
C233 C234 C235 C230 0.8(4) . . . . ?
C231 C230 C235 C234 -0.6(4) . . . . ?
C229 C230 C235 C234 178.7(2) . . . . ?
C501 C502 C503 C504 -61.4(5) . . . . ?
C502 C503 C504 C505 -171.9(3) . . . . ?
C503 C504 C505 C506 -179.1(3) . . . . ?
C504 C505 C506 C507 -178.9(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


