# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_003TAQA14-ZRT
_database_code_depnum_ccdc_archive 'CCDC 1849141'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '003TAQA14 At 11:24 on 4/ 3'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   10.02650(10)
_cell_length_b                   12.77980(10)
_cell_length_c                   25.9558(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3325.89(6)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C38 H48 Si1 
# Dc =      1.06 Fooo =   1168.00 Mu =      0.93 M =    532.89
# Found Formula = C38 H50 Si1 
# Dc =      1.07 FOOO =   1168.00 Mu =      0.94 M =    534.90

_chemical_formula_sum            'C38 H50 Si1'
_chemical_formula_moiety         'C38 H50 Si1'
_chemical_compound_source        ?
_chemical_formula_weight         534.90


_cell_measurement_reflns_used    4247
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.320
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_max          0.460

_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.094

# Sheldrick geometric approximatio 0.97 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.97
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            69900
_reflns_number_total             4228
_diffrn_reflns_av_R_equivalents  0.022
# Number of reflections without Friedels Law is 7565 
# Number of reflections with Friedels Law is 4228 
# Theoretical number of reflections is about 3817 


_diffrn_reflns_theta_min         5.133
_diffrn_reflns_theta_max         27.492
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        26.942
_diffrn_measured_fraction_theta_full 0.990


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   2.76
_oxford_diffrn_Wilson_scale      6.18

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.22
_refine_diff_density_max         0.34


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_number_parameters     352
_oxford_refine_ls_R_factor_ref   0.0563
_refine_ls_wR_factor_ref         0.1161
_refine_ls_goodness_of_fit_ref   0.9099
_refine_ls_shift/su_max          0.0066088
_refine_ls_shift/su_mean         0.0006884


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4228
_refine_ls_R_factor_all          0.0563
_refine_ls_wR_factor_all         0.1161

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3570
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_gt          0.1033

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 17.1 25.6 12.2 2.92 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.2234(2) 0.8040(2) 0.26863(10) 0.0351 1.0000 Uani . . . . . .
C2 C 0.2020(3) 0.7434(3) 0.31785(11) 0.0426 1.0000 Uani . . . . . .
C3 C 0.1891(2) 0.6412(2) 0.30769(11) 0.0408 1.0000 Uani . . . . . .
C4 C 0.1701(3) 0.5355(2) 0.22059(12) 0.0432 1.0000 Uani . . . . . .
C5 C 0.1637(3) 0.5488(3) 0.16697(13) 0.0468 1.0000 Uani . . . . . .
C6 C 0.1646(3) 0.6481(3) 0.14454(11) 0.0455 1.0000 Uani . . . . . .
C7 C 0.1784(3) 0.7388(2) 0.17533(10) 0.0382 1.0000 Uani . . . . . .
C8 C 0.1940(2) 0.72472(19) 0.22783(10) 0.0322 1.0000 Uani . . . . . .
C9 C 0.1851(2) 0.62528(19) 0.25119(10) 0.0322 1.0000 Uani . . . . . .
C10 C 0.1939(3) 0.7966(3) 0.36965(12) 0.0598 1.0000 Uani . . . . . .
C11 C 0.1784(3) 0.5592(3) 0.34888(13) 0.0609 1.0000 Uani . . . . . .
C12 C 0.1592(4) 0.4280(2) 0.24432(16) 0.0593 1.0000 Uani . . . . . .
C13 C 0.1535(4) 0.4526(3) 0.13264(18) 0.0778 1.0000 Uani . . . . . .
C14 C 0.1459(3) 0.6609(4) 0.08696(12) 0.0668 1.0000 Uani . . . . . .
C15 C 0.1670(3) 0.8468(3) 0.15216(12) 0.0544 1.0000 Uani . . . . . .
C16 C 0.4527(3) 0.9197(2) 0.20799(12) 0.0450 1.0000 Uani . . . . . .
C17 C 0.4607(3) 0.9184(2) 0.32250(12) 0.0479 1.0000 Uani . . . . . .
C18 C 0.5043(2) 0.70655(17) 0.26411(9) 0.0279 1.0000 Uani . . . . . .
C19 C 0.5945(2) 0.69301(17) 0.21828(9) 0.0292 1.0000 Uani . . . . . .
C20 C 0.5659(2) 0.69492(19) 0.16614(10) 0.0329 1.0000 Uani . . . . . .
C21 C 0.6662(3) 0.6823(2) 0.12949(10) 0.0381 1.0000 Uani . . . . . .
C22 C 0.7963(3) 0.6653(3) 0.14679(11) 0.0436 1.0000 Uani . . . . . .
C23 C 0.8274(2) 0.6612(2) 0.19868(10) 0.0386 1.0000 Uani . . . . . .
C24 C 0.7270(2) 0.67508(17) 0.23467(10) 0.0301 1.0000 Uani . . . . . .
C25 C 0.7285(2) 0.67256(19) 0.29111(9) 0.0304 1.0000 Uani . . . . . .
C26 C 0.8305(3) 0.6540(2) 0.32585(11) 0.0394 1.0000 Uani . . . . . .
C27 C 0.8019(3) 0.6498(2) 0.37795(11) 0.0414 1.0000 Uani . . . . . .
C28 C 0.6714(3) 0.6631(2) 0.39675(10) 0.0379 1.0000 Uani . . . . . .
C29 C 0.5702(3) 0.68286(19) 0.36114(10) 0.0340 1.0000 Uani . . . . . .
C30 C 0.5977(2) 0.68869(17) 0.30897(9) 0.0286 1.0000 Uani . . . . . .
C31 C 0.6297(3) 0.6869(3) 0.07189(11) 0.0512 1.0000 Uani . . . . . .
C32 C 0.5578(5) 0.7899(3) 0.06025(13) 0.0738 1.0000 Uani . . . . . .
C33 C 0.5354(4) 0.5947(3) 0.05924(13) 0.0664 1.0000 Uani . . . . . .
C34 C 0.7518(4) 0.6778(4) 0.03711(12) 0.0705 1.0000 Uani . . . . . .
C35 C 0.6400(3) 0.6601(3) 0.45441(11) 0.0486 1.0000 Uani . . . . . .
C36 C 0.5187(6) 0.5922(6) 0.46460(16) 0.1323 1.0000 Uani . . . . . .
C37 C 0.6146(8) 0.7711(4) 0.47273(15) 0.1132 1.0000 Uani . . . . . .
C38 C 0.7538(5) 0.6142(5) 0.48611(14) 0.0949 1.0000 Uani . . . . . .
Si1 Si 0.41153(6) 0.83844(5) 0.26559(3) 0.0324 1.0000 Uani . . . . . .
H11 H 0.1688 0.8679 0.2663 0.0436 1.0000 Uiso R . . . . .
H102 H 0.1094 0.7814 0.3860 0.0898 1.0000 Uiso R . . . . .
H101 H 0.2672 0.7765 0.3909 0.0899 1.0000 Uiso R . . . . .
H103 H 0.1995 0.8702 0.3639 0.0903 1.0000 Uiso R . . . . .
H112 H 0.0981 0.5197 0.3440 0.0920 1.0000 Uiso R . . . . .
H111 H 0.2513 0.5110 0.3469 0.0922 1.0000 Uiso R . . . . .
H113 H 0.1778 0.5913 0.3829 0.0924 1.0000 Uiso R . . . . .
H122 H 0.1608 0.4322 0.2815 0.0910 1.0000 Uiso R . . . . .
H121 H 0.2337 0.3864 0.2324 0.0908 1.0000 Uiso R . . . . .
H123 H 0.0787 0.3952 0.2332 0.0906 1.0000 Uiso R . . . . .
H132 H 0.2132 0.4618 0.1030 0.1177 1.0000 Uiso R . . . . .
H131 H 0.1805 0.3900 0.1523 0.1170 1.0000 Uiso R . . . . .
H133 H 0.0623 0.4453 0.1205 0.1171 1.0000 Uiso R . . . . .
H142 H 0.1104 0.7299 0.0780 0.1013 1.0000 Uiso R . . . . .
H141 H 0.2279 0.6522 0.0682 0.1017 1.0000 Uiso R . . . . .
H143 H 0.0830 0.6073 0.0744 0.1012 1.0000 Uiso R . . . . .
H152 H 0.1755 0.9015 0.1787 0.0817 1.0000 Uiso R . . . . .
H151 H 0.2371 0.8544 0.1268 0.0819 1.0000 Uiso R . . . . .
H153 H 0.0814 0.8521 0.1349 0.0813 1.0000 Uiso R . . . . .
H181 H 0.4354 0.6517 0.2642 0.0336 1.0000 Uiso R . . . . .
H291 H 0.4819 0.6929 0.3726 0.0402 1.0000 Uiso R . . . . .
H271 H 0.8717 0.6353 0.4014 0.0503 1.0000 Uiso R . . . . .
H261 H 0.9190 0.6457 0.3134 0.0470 1.0000 Uiso R . . . . .
H231 H 0.9181 0.6493 0.2096 0.0455 1.0000 Uiso R . . . . .
H221 H 0.8652 0.6579 0.1228 0.0517 1.0000 Uiso R . . . . .
H201 H 0.4783 0.7042 0.1545 0.0398 1.0000 Uiso R . . . . .
H382 H 0.7286 0.6081 0.5218 0.1406 1.0000 Uiso R . . . . .
H381 H 0.8286 0.6615 0.4814 0.1412 1.0000 Uiso R . . . . .
H383 H 0.7744 0.5462 0.4722 0.1410 1.0000 Uiso R . . . . .
H362 H 0.5036 0.5865 0.5012 0.1958 1.0000 Uiso R . . . . .
H361 H 0.4426 0.6238 0.4482 0.1959 1.0000 Uiso R . . . . .
H363 H 0.5341 0.5238 0.4499 0.1958 1.0000 Uiso R . . . . .
H372 H 0.5899 0.7701 0.5089 0.1707 1.0000 Uiso R . . . . .
H371 H 0.6934 0.8119 0.4674 0.1714 1.0000 Uiso R . . . . .
H373 H 0.5419 0.7992 0.4528 0.1710 1.0000 Uiso R . . . . .
H342 H 0.7234 0.6798 0.0009 0.1051 1.0000 Uiso R . . . . .
H341 H 0.8117 0.7358 0.0445 0.1059 1.0000 Uiso R . . . . .
H343 H 0.7972 0.6119 0.0438 0.1058 1.0000 Uiso R . . . . .
H332 H 0.5079 0.5993 0.0235 0.0996 1.0000 Uiso R . . . . .
H331 H 0.4553 0.5940 0.0806 0.0997 1.0000 Uiso R . . . . .
H333 H 0.5822 0.5269 0.0638 0.0996 1.0000 Uiso R . . . . .
H322 H 0.5317 0.7890 0.0245 0.1103 1.0000 Uiso R . . . . .
H321 H 0.6208 0.8472 0.0660 0.1108 1.0000 Uiso R . . . . .
H323 H 0.4789 0.7977 0.0819 0.1107 1.0000 Uiso R . . . . .
H172 H 0.4541 0.8781 0.3540 0.0713 1.0000 Uiso R . . . . .
H171 H 0.4036 0.9782 0.3245 0.0715 1.0000 Uiso R . . . . .
H173 H 0.5523 0.9401 0.3167 0.0721 1.0000 Uiso R . . . . .
H162 H 0.4367 0.8843 0.1754 0.0676 1.0000 Uiso R . . . . .
H161 H 0.3984 0.9829 0.2086 0.0673 1.0000 Uiso R . . . . .
H163 H 0.5452 0.9399 0.2102 0.0684 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4350(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.509(4) yes
C1 . C8 . 1.495(4) yes
C1 . Si1 . 1.939(2) yes
C1 . H11 . 0.984 no
C2 . C3 . 1.339(4) yes
C2 . C10 . 1.509(4) yes
C3 . C9 . 1.481(4) yes
C3 . C11 . 1.501(4) yes
C4 . C5 . 1.404(4) yes
C4 . C9 . 1.403(4) yes
C4 . C12 . 1.510(4) yes
C5 . C6 . 1.396(5) yes
C5 . C13 . 1.522(5) yes
C6 . C7 . 1.414(4) yes
C6 . C14 . 1.515(4) yes
C7 . C8 . 1.383(4) yes
C7 . C15 . 1.510(4) yes
C8 . C9 . 1.411(3) yes
C10 . H102 . 0.968 no
C10 . H101 . 0.954 no
C10 . H103 . 0.955 no
C11 . H112 . 0.959 no
C11 . H111 . 0.957 no
C11 . H113 . 0.975 no
C12 . H122 . 0.966 no
C12 . H121 . 0.968 no
C12 . H123 . 0.954 no
C13 . H132 . 0.983 no
C13 . H131 . 0.988 no
C13 . H133 . 0.972 no
C14 . H142 . 0.979 no
C14 . H141 . 0.962 no
C14 . H143 . 0.987 no
C15 . H152 . 0.984 no
C15 . H151 . 0.968 no
C15 . H153 . 0.970 no
C16 . Si1 . 1.866(3) yes
C16 . H162 . 0.972 no
C16 . H161 . 0.975 no
C16 . H163 . 0.964 no
C17 . Si1 . 1.863(3) yes
C17 . H172 . 0.968 no
C17 . H171 . 0.956 no
C17 . H173 . 0.971 no
C18 . C19 . 1.505(3) yes
C18 . C30 . 1.512(3) yes
C18 . Si1 . 1.925(2) yes
C18 . H181 . 0.984 no
C19 . C20 . 1.383(3) yes
C19 . C24 . 1.413(3) yes
C20 . C21 . 1.394(3) yes
C20 . H201 . 0.936 no
C21 . C22 . 1.397(4) yes
C21 . C31 . 1.540(4) yes
C22 . C23 . 1.384(4) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.385(3) yes
C23 . H231 . 0.964 no
C24 . C25 . 1.465(3) yes
C25 . C26 . 1.384(3) yes
C25 . C30 . 1.406(3) yes
C26 . C27 . 1.384(4) yes
C26 . H261 . 0.951 no
C27 . C28 . 1.406(4) yes
C27 . H271 . 0.947 no
C28 . C29 . 1.396(3) yes
C28 . C35 . 1.530(4) yes
C29 . C30 . 1.384(3) yes
C29 . H291 . 0.943 no
C31 . C32 . 1.530(5) yes
C31 . C33 . 1.546(5) yes
C31 . C34 . 1.526(4) yes
C32 . H322 . 0.964 no
C32 . H321 . 0.979 no
C32 . H323 . 0.975 no
C33 . H332 . 0.969 no
C33 . H331 . 0.975 no
C33 . H333 . 0.993 no
C34 . H342 . 0.981 no
C34 . H341 . 0.973 no
C34 . H343 . 0.973 no
C35 . C36 . 1.518(6) yes
C35 . C37 . 1.518(5) yes
C35 . C38 . 1.524(5) yes
C36 . H362 . 0.963 no
C36 . H361 . 0.962 no
C36 . H363 . 0.966 no
C37 . H372 . 0.972 no
C37 . H371 . 0.957 no
C37 . H373 . 0.964 no
C38 . H382 . 0.963 no
C38 . H381 . 0.971 no
C38 . H383 . 0.963 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C8 . 102.9(2) yes
C2 . C1 . Si1 . 106.79(17) yes
C8 . C1 . Si1 . 108.46(16) yes
C2 . C1 . H11 . 113.6 no
C8 . C1 . H11 . 114.1 no
Si1 . C1 . H11 . 110.5 no
C1 . C2 . C3 . 110.4(2) yes
C1 . C2 . C10 . 122.1(3) yes
C3 . C2 . C10 . 127.6(3) yes
C2 . C3 . C9 . 109.4(2) yes
C2 . C3 . C11 . 123.2(3) yes
C9 . C3 . C11 . 127.4(3) yes
C5 . C4 . C9 . 117.9(3) yes
C5 . C4 . C12 . 120.8(3) yes
C9 . C4 . C12 . 121.4(3) yes
C4 . C5 . C6 . 121.5(3) yes
C4 . C5 . C13 . 119.1(3) yes
C6 . C5 . C13 . 119.4(3) yes
C5 . C6 . C7 . 120.6(3) yes
C5 . C6 . C14 . 120.5(3) yes
C7 . C6 . C14 . 118.8(3) yes
C6 . C7 . C8 . 117.5(3) yes
C6 . C7 . C15 . 121.1(3) yes
C8 . C7 . C15 . 121.3(3) yes
C1 . C8 . C7 . 129.2(2) yes
C1 . C8 . C9 . 108.6(2) yes
C7 . C8 . C9 . 122.2(2) yes
C3 . C9 . C8 . 107.5(2) yes
C3 . C9 . C4 . 132.5(3) yes
C8 . C9 . C4 . 120.0(2) yes
C2 . C10 . H102 . 110.4 no
C2 . C10 . H101 . 110.7 no
H102 . C10 . H101 . 111.5 no
C2 . C10 . H103 . 107.5 no
H102 . C10 . H103 . 108.6 no
H101 . C10 . H103 . 108.1 no
C3 . C11 . H112 . 109.4 no
C3 . C11 . H111 . 111.0 no
H112 . C11 . H111 . 107.2 no
C3 . C11 . H113 . 110.6 no
H112 . C11 . H113 . 109.7 no
H111 . C11 . H113 . 108.9 no
C4 . C12 . H122 . 110.8 no
C4 . C12 . H121 . 108.3 no
H122 . C12 . H121 . 109.6 no
C4 . C12 . H123 . 109.7 no
H122 . C12 . H123 . 109.9 no
H121 . C12 . H123 . 108.4 no
C5 . C13 . H132 . 108.8 no
C5 . C13 . H131 . 109.5 no
H132 . C13 . H131 . 109.6 no
C5 . C13 . H133 . 109.4 no
H132 . C13 . H133 . 109.3 no
H131 . C13 . H133 . 110.4 no
C6 . C14 . H142 . 112.1 no
C6 . C14 . H141 . 112.4 no
H142 . C14 . H141 . 107.1 no
C6 . C14 . H143 . 109.3 no
H142 . C14 . H143 . 108.4 no
H141 . C14 . H143 . 107.4 no
C7 . C15 . H152 . 111.3 no
C7 . C15 . H151 . 107.9 no
H152 . C15 . H151 . 109.9 no
C7 . C15 . H153 . 108.3 no
H152 . C15 . H153 . 110.5 no
H151 . C15 . H153 . 108.7 no
Si1 . C16 . H162 . 113.6 no
Si1 . C16 . H161 . 108.9 no
H162 . C16 . H161 . 108.0 no
Si1 . C16 . H163 . 108.3 no
H162 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 108.3 no
Si1 . C17 . H172 . 111.1 no
Si1 . C17 . H171 . 108.8 no
H172 . C17 . H171 . 109.8 no
Si1 . C17 . H173 . 106.5 no
H172 . C17 . H173 . 110.3 no
H171 . C17 . H173 . 110.2 no
C19 . C18 . C30 . 102.65(17) yes
C19 . C18 . Si1 . 114.01(16) yes
C30 . C18 . Si1 . 114.59(16) yes
C19 . C18 . H181 . 110.0 no
C30 . C18 . H181 . 109.0 no
Si1 . C18 . H181 . 106.5 no
C18 . C19 . C20 . 130.3(2) yes
C18 . C19 . C24 . 110.2(2) yes
C20 . C19 . C24 . 119.5(2) yes
C19 . C20 . C21 . 121.1(2) yes
C19 . C20 . H201 . 120.9 no
C21 . C20 . H201 . 118.0 no
C20 . C21 . C22 . 118.2(2) yes
C20 . C21 . C31 . 119.1(2) yes
C22 . C21 . C31 . 122.7(2) yes
C21 . C22 . C23 . 122.0(2) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 118.5 no
C22 . C23 . C24 . 119.2(2) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 120.5 no
C19 . C24 . C23 . 120.1(2) yes
C19 . C24 . C25 . 108.3(2) yes
C23 . C24 . C25 . 131.6(2) yes
C24 . C25 . C26 . 131.5(2) yes
C24 . C25 . C30 . 108.5(2) yes
C26 . C25 . C30 . 120.0(2) yes
C25 . C26 . C27 . 119.3(2) yes
C25 . C26 . H261 . 119.1 no
C27 . C26 . H261 . 121.5 no
C26 . C27 . C28 . 121.8(2) yes
C26 . C27 . H271 . 118.9 no
C28 . C27 . H271 . 119.2 no
C27 . C28 . C29 . 117.9(2) yes
C27 . C28 . C35 . 121.9(2) yes
C29 . C28 . C35 . 120.2(2) yes
C28 . C29 . C30 . 120.9(2) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.2 no
C18 . C30 . C25 . 110.2(2) yes
C18 . C30 . C29 . 129.7(2) yes
C25 . C30 . C29 . 120.0(2) yes
C21 . C31 . C32 . 109.6(3) yes
C21 . C31 . C33 . 108.8(3) yes
C32 . C31 . C33 . 109.0(3) yes
C21 . C31 . C34 . 112.4(3) yes
C32 . C31 . C34 . 109.1(3) yes
C33 . C31 . C34 . 107.9(3) yes
C31 . C32 . H322 . 108.0 no
C31 . C32 . H321 . 108.1 no
H322 . C32 . H321 . 109.2 no
C31 . C32 . H323 . 110.9 no
H322 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 111.0 no
C31 . C33 . H332 . 109.3 no
C31 . C33 . H331 . 113.0 no
H332 . C33 . H331 . 108.1 no
C31 . C33 . H333 . 110.5 no
H332 . C33 . H333 . 107.6 no
H331 . C33 . H333 . 108.2 no
C31 . C34 . H342 . 109.3 no
C31 . C34 . H341 . 108.7 no
H342 . C34 . H341 . 110.3 no
C31 . C34 . H343 . 109.7 no
H342 . C34 . H343 . 109.2 no
H341 . C34 . H343 . 109.6 no
C28 . C35 . C36 . 110.5(3) yes
C28 . C35 . C37 . 108.5(3) yes
C36 . C35 . C37 . 110.2(5) yes
C28 . C35 . C38 . 112.6(3) yes
C36 . C35 . C38 . 106.6(4) yes
C37 . C35 . C38 . 108.5(4) yes
C35 . C36 . H362 . 109.9 no
C35 . C36 . H361 . 108.5 no
H362 . C36 . H361 . 110.1 no
C35 . C36 . H363 . 108.7 no
H362 . C36 . H363 . 110.3 no
H361 . C36 . H363 . 109.4 no
C35 . C37 . H372 . 109.5 no
C35 . C37 . H371 . 109.0 no
H372 . C37 . H371 . 110.9 no
C35 . C37 . H373 . 107.9 no
H372 . C37 . H373 . 109.4 no
H371 . C37 . H373 . 110.1 no
C35 . C38 . H382 . 110.7 no
C35 . C38 . H381 . 105.7 no
H382 . C38 . H381 . 111.9 no
C35 . C38 . H383 . 107.8 no
H382 . C38 . H383 . 110.0 no
H381 . C38 . H383 . 110.5 no
C1 . Si1 . C18 . 105.80(10) yes
C1 . Si1 . C16 . 111.97(13) yes
C18 . Si1 . C16 . 111.34(12) yes
C1 . Si1 . C17 . 110.47(13) yes
C18 . Si1 . C17 . 111.61(12) yes
C16 . Si1 . C17 . 105.76(14) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H122 . C11 . 140.26(11) 0.966 2.393 3.196(4) yes
C18 . H181 . C9 . 141.54(7) 0.984 2.554 3.381(4) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 13/06/18 at 11:32:24
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (  10,X'S) H   ( 102,X'S) H   ( 101,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 111,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 151,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 172,X'S) H   ( 171,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 332,X'S) H   ( 331,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) H   ( 343,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 382,X'S) H   ( 381,X'S) H   ( 383,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 13/06/18 at 11:32:24
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_026TAQA14-ZRT
_database_code_depnum_ccdc_archive 'CCDC 1849146'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 Cl2 Hf Si, C6 H6'
_chemical_formula_sum            'C44 H54 Cl2 Hf Si'
_chemical_formula_weight         860.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5667(4)
_cell_length_b                   13.3377(6)
_cell_length_c                   14.5723(7)
_cell_angle_alpha                94.961(4)
_cell_angle_beta                 106.587(4)
_cell_angle_gamma                94.008(4)
_cell_volume                     1951.27(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11578
_cell_measurement_theta_min      3.2650
_cell_measurement_theta_max      74.4170

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    6.708
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_T_min  0.92012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            22260
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.184
_diffrn_reflns_theta_max         74.346
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7762
_reflns_number_gt                7227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+1.9685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         7762
_refine_ls_number_parameters     522
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.003

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 0.8963(2) 0.38282(19) 0.0433(2) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.9265(2) 0.3056(2) -0.0208(2) 0.0274(6) Uani 1 1 d . . . . .
C3 C 0.9993(2) 0.2339(2) 0.03151(19) 0.0266(5) Uani 1 1 d . . . . .
C4 C 1.0887(2) 0.2181(2) 0.2151(2) 0.0267(5) Uani 1 1 d . . . . .
C5 C 1.1000(3) 0.2673(2) 0.3041(2) 0.0303(6) Uani 1 1 d . . . . .
C6 C 1.0489(3) 0.3640(2) 0.3131(2) 0.0310(6) Uani 1 1 d . . . . .
C7 C 0.9836(2) 0.4090(2) 0.2340(2) 0.0291(6) Uani 1 1 d . . . . .
C8 C 0.9604(2) 0.35643(19) 0.13990(19) 0.0251(5) Uani 1 1 d . . . . .
C9 C 1.0203(2) 0.26339(18) 0.13148(19) 0.0233(5) Uani 1 1 d . . . . .
C10 C 0.8947(3) 0.2972(3) -0.1293(2) 0.0397(7) Uani 1 1 d . . . . .
H10A H 0.9761 0.2892 -0.1476 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8573 0.3587 -0.1527 0.060 Uiso 1 1 calc R U . . .
H10C H 0.8302 0.2385 -0.1580 0.060 Uiso 1 1 calc R U . . .
C11 C 1.0599(3) 0.1521(2) -0.0149(2) 0.0344(6) Uani 1 1 d . . . . .
H11A H 1.0152 0.1418 -0.0844 0.052 Uiso 1 1 calc R U . . .
H11B H 1.0493 0.0890 0.0131 0.052 Uiso 1 1 calc R U . . .
H11C H 1.1545 0.1723 -0.0037 0.052 Uiso 1 1 calc R U . . .
C12 C 1.1377(3) 0.1164(2) 0.2014(2) 0.0385(7) Uani 1 1 d . . . . .
H12A H 1.1786 0.0939 0.2644 0.058 Uiso 1 1 calc R U . . .
H12B H 1.2035 0.1215 0.1659 0.058 Uiso 1 1 calc R U . . .
H12C H 1.0630 0.0675 0.1649 0.058 Uiso 1 1 calc R U . . .
C13 C 1.1678(3) 0.2234(3) 0.3963(2) 0.0435(8) Uani 1 1 d . . . . .
H13A H 1.1009 0.1982 0.4256 0.065 Uiso 1 1 calc R U . . .
H13B H 1.2295 0.2761 0.4413 0.065 Uiso 1 1 calc R U . . .
H13C H 1.2169 0.1676 0.3814 0.065 Uiso 1 1 calc R U . . .
C14 C 1.0712(4) 0.4183(3) 0.4128(2) 0.0476(8) Uani 1 1 d . . . . .
H14A H 1.1620 0.4515 0.4366 0.071 Uiso 1 1 calc R U . . .
H14B H 1.0580 0.3694 0.4565 0.071 Uiso 1 1 calc R U . . .
H14C H 1.0081 0.4692 0.4100 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9536(3) 0.5171(2) 0.2445(2) 0.0399(7) Uani 1 1 d . . . . .
H15A H 0.8726 0.5203 0.2642 0.060 Uiso 1 1 calc R U . . .
H15B H 0.9408 0.5448 0.1827 0.060 Uiso 1 1 calc R U . . .
H15C H 1.0278 0.5567 0.2934 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6203(2) 0.35069(18) -0.00173(18) 0.0226(5) Uani 1 1 d . . . . .
C19 C 0.5830(2) 0.32464(18) 0.08244(18) 0.0212(5) Uani 1 1 d . . . . .
C20 C 0.6048(2) 0.37861(19) 0.17519(18) 0.0244(5) Uani 1 1 d . . . . .
H20 H 0.6539 0.4434 0.1903 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5555(2) 0.3379(2) 0.24325(19) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.4850(2) 0.2393(2) 0.22049(19) 0.0280(6) Uani 1 1 d . . . . .
H22 H 0.4524 0.2110 0.2679 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4630(2) 0.1845(2) 0.13301(18) 0.0246(5) Uani 1 1 d . . . . .
H23 H 0.4161 0.1190 0.1198 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5112(2) 0.22665(18) 0.06249(18) 0.0214(5) Uani 1 1 d . . . . .
C25 C 0.5002(2) 0.18918(19) -0.03524(18) 0.0220(5) Uani 1 1 d . . . . .
C26 C 0.4380(2) 0.09825(19) -0.09192(18) 0.0256(5) Uani 1 1 d . . . . .
H26 H 0.3938 0.0485 -0.0660 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4427(3) 0.0833(2) -0.18425(19) 0.0294(6) Uani 1 1 d . . . . .
H27 H 0.4035 0.0212 -0.2219 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5044(3) 0.1574(2) -0.22679(19) 0.0281(6) Uani 1 1 d . . . . .
C29 C 0.5625(2) 0.2471(2) -0.17265(19) 0.0259(5) Uani 1 1 d . . . . .
H29 H 0.6024 0.2973 -0.2009 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5639(2) 0.26566(19) -0.07487(18) 0.0219(5) Uani 1 1 d . . . . .
C31 C 0.5765(3) 0.3937(2) 0.3438(2) 0.0346(6) Uani 1 1 d . . . . .
C32 C 0.6768(4) 0.3407(3) 0.4161(2) 0.0545(9) Uani 1 1 d . . . . .
H32A H 0.7615 0.3446 0.4009 0.082 Uiso 1 1 calc R U . . .
H32B H 0.6434 0.2696 0.4125 0.082 Uiso 1 1 calc R U . . .
H32C H 0.6900 0.3738 0.4813 0.082 Uiso 1 1 calc R U . . .
C33 C 0.6288(4) 0.5048(2) 0.3509(2) 0.0476(8) Uani 1 1 d . . . . .
H33A H 0.7181 0.5091 0.3431 0.071 Uiso 1 1 calc R U . . .
H33B H 0.6322 0.5389 0.4140 0.071 Uiso 1 1 calc R U . . .
H33C H 0.5696 0.5376 0.3000 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4450(4) 0.3903(3) 0.3687(3) 0.0621(11) Uani 1 1 d . . . . .
H34A H 0.4586 0.4285 0.4319 0.093 Uiso 1 1 calc R U . . .
H34B H 0.4132 0.3199 0.3705 0.093 Uiso 1 1 calc R U . . .
H34C H 0.3791 0.4205 0.3197 0.093 Uiso 1 1 calc R U . . .
C35 C 0.5076(3) 0.1317(2) -0.3309(2) 0.0376(7) Uani 1 1 d . . . . .
C36 C 0.5665(4) 0.2213(3) -0.3700(2) 0.0586(10) Uani 1 1 d . . . . .
H36A H 0.5126 0.2781 -0.3693 0.088 Uiso 1 1 calc R U . . .
H36B H 0.5669 0.2012 -0.4362 0.088 Uiso 1 1 calc R U . . .
H36C H 0.6576 0.2419 -0.3295 0.088 Uiso 1 1 calc R U . . .
C37 C 0.5963(4) 0.0457(3) -0.3315(3) 0.0601(11) Uani 1 1 d . . . . .
H37A H 0.6865 0.0683 -0.2904 0.090 Uiso 1 1 calc R U . . .
H37B H 0.5982 0.0266 -0.3975 0.090 Uiso 1 1 calc R U . . .
H37C H 0.5608 -0.0128 -0.3069 0.090 Uiso 1 1 calc R U . . .
C38 C 0.3678(4) 0.0979(3) -0.3973(2) 0.0612(11) Uani 1 1 d . . . . .
H38A H 0.3317 0.0375 -0.3759 0.092 Uiso 1 1 calc R U . . .
H38B H 0.3713 0.0823 -0.4635 0.092 Uiso 1 1 calc R U . . .
H38C H 0.3106 0.1524 -0.3952 0.092 Uiso 1 1 calc R U . . .
C16 C 0.7240(3) 0.5759(2) 0.0652(2) 0.0388(7) Uani 1 1 d . . . . .
H16A H 0.6370 0.5979 0.0340 0.058 Uiso 1 1 calc R U . . .
H16B H 0.7938 0.6285 0.0657 0.058 Uiso 1 1 calc R U . . .
H16C H 0.7294 0.5639 0.1315 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7302(3) 0.5001(2) -0.1241(2) 0.0392(7) Uani 1 1 d . . . . .
H17A H 0.6596 0.5454 -0.1388 0.059 Uiso 1 1 calc R U . . .
H17B H 0.7082 0.4415 -0.1732 0.059 Uiso 1 1 calc R U . . .
H17C H 0.8143 0.5364 -0.1238 0.059 Uiso 1 1 calc R U . . .
Si1 Si 0.74652(7) 0.45636(5) -0.00276(6) 0.02744(15) Uani 1 1 d . . . . .
Cl1 Cl 0.78459(6) 0.15725(5) 0.20318(5) 0.02933(13) Uani 1 1 d . . . . .
Cl2 Cl 0.75682(6) 0.06854(5) -0.04001(5) 0.02951(13) Uani 1 1 d . . . . .
Hf1 Hf 0.76797(2) 0.22611(2) 0.05488(2) 0.02004(4) Uani 1 1 d . . . . .
C1S C 0.9705(11) 0.2255(4) 0.5978(6) 0.067(4) Uani 0.530(3) 1 d G U P A 1
H1S H 0.9519 0.2913 0.5811 0.081 Uiso 0.530(3) 1 calc R U P A 1
C2S C 0.9105(9) 0.1411(6) 0.5332(4) 0.073(3) Uani 0.530(3) 1 d G U P A 1
H2S H 0.8509 0.1492 0.4724 0.087 Uiso 0.530(3) 1 calc R U P A 1
C3S C 0.9378(6) 0.0448(5) 0.5577(5) 0.068(2) Uani 0.530(3) 1 d G U P A 1
H3S H 0.8968 -0.0129 0.5135 0.081 Uiso 0.530(3) 1 calc R U P A 1
C4S C 1.0251(7) 0.0329(5) 0.6467(5) 0.057(2) Uani 0.530(3) 1 d G U P A 1
H4S H 1.0437 -0.0329 0.6634 0.069 Uiso 0.530(3) 1 calc R U P A 1
C5S C 1.0851(7) 0.1173(7) 0.7113(4) 0.056(3) Uani 0.530(3) 1 d G U P A 1
H5S H 1.1447 0.1092 0.7722 0.067 Uiso 0.530(3) 1 calc R U P A 1
C6S C 1.0578(9) 0.2136(5) 0.6869(6) 0.071(3) Uani 0.530(3) 1 d G U P A 1
H6S H 1.0988 0.2713 0.7310 0.085 Uiso 0.530(3) 1 calc R U P A 1
C1T C 1.095(2) 0.2512(11) 0.6692(14) 0.056(5) Uani 0.269(3) 1 d G U P B 2
H1T H 1.1522 0.3122 0.6841 0.067 Uiso 0.269(3) 1 calc R U P B 2
C2T C 1.1277(15) 0.1704(17) 0.7225(10) 0.055(5) Uani 0.269(3) 1 d G U P B 2
H2T H 1.2079 0.1761 0.7739 0.065 Uiso 0.269(3) 1 calc R U P B 2
C3T C 1.0435(17) 0.0812(14) 0.7008(16) 0.060(6) Uani 0.269(3) 1 d G U P B 2
H3T H 1.0661 0.0260 0.7372 0.072 Uiso 0.269(3) 1 calc R U P B 2
C4T C 0.9262(14) 0.0729(10) 0.6256(18) 0.070(6) Uani 0.269(3) 1 d G U P B 2
H4T H 0.8687 0.0120 0.6107 0.084 Uiso 0.269(3) 1 calc R U P B 2
C5T C 0.8932(14) 0.1538(11) 0.5723(11) 0.048(4) Uani 0.269(3) 1 d G U P B 2
H5T H 0.8130 0.1481 0.5209 0.057 Uiso 0.269(3) 1 calc R U P B 2
C6T C 0.977(2) 0.2429(9) 0.5940(12) 0.062(7) Uani 0.269(3) 1 d G U P B 2
H6T H 0.9547 0.2982 0.5576 0.074 Uiso 0.269(3) 1 calc R U P B 2
C1U C 0.978(2) 0.0616(15) 0.6668(15) 0.066(8) Uani 0.201(3) 1 d G U P C 3
H1U H 0.9431 -0.0030 0.6760 0.079 Uiso 0.201(3) 1 calc R U P C 3
C2U C 1.0984(17) 0.1060(15) 0.7293(12) 0.043(6) Uani 0.201(3) 1 d G U P C 3
H2U H 1.1452 0.0718 0.7812 0.052 Uiso 0.201(3) 1 calc R U P C 3
C3U C 1.1499(18) 0.2006(16) 0.7159(13) 0.045(6) Uani 0.201(3) 1 d G U P C 3
H3U H 1.2320 0.2309 0.7586 0.055 Uiso 0.201(3) 1 calc R U P C 3
C4U C 1.081(3) 0.2506(14) 0.6399(17) 0.054(6) Uani 0.201(3) 1 d G U P C 3
H4U H 1.1167 0.3153 0.6308 0.064 Uiso 0.201(3) 1 calc R U P C 3
C5U C 0.961(2) 0.206(2) 0.5775(15) 0.061(8) Uani 0.201(3) 1 d G U P C 3
H5U H 0.9145 0.2404 0.5256 0.073 Uiso 0.201(3) 1 calc R U P C 3
C6U C 0.9098(16) 0.112(2) 0.5909(14) 0.074(9) Uani 0.201(3) 1 d G U P C 3
H6U H 0.8277 0.0813 0.5482 0.088 Uiso 0.201(3) 1 calc R U P C 3


_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 1.445(4) . ?
C1 C8 1.462(4) . ?
C1 Si1 1.908(3) . ?
C1 Hf1 2.456(2) . ?
C2 C3 1.407(4) . ?
C2 C10 1.512(4) . ?
C2 Hf1 2.481(2) . ?
C3 C9 1.425(4) . ?
C3 C11 1.509(4) . ?
C3 Hf1 2.558(2) . ?
C4 C5 1.372(4) . ?
C4 C9 1.434(4) . ?
C4 C12 1.502(4) . ?
C5 C6 1.443(4) . ?
C5 C13 1.518(4) . ?
C6 C7 1.374(4) . ?
C6 C14 1.514(4) . ?
C7 C8 1.431(4) . ?
C7 C15 1.502(4) . ?
C8 C9 1.443(3) . ?
C8 Hf1 2.527(2) . ?
C9 Hf1 2.573(2) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C30 1.453(3) . ?
C18 C19 1.453(3) . ?
C18 Si1 1.875(3) . ?
C18 Hf1 2.396(2) . ?
C19 C20 1.424(3) . ?
C19 C24 1.428(3) . ?
C19 Hf1 2.535(2) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(4) . ?
C21 C31 1.534(4) . ?
C22 C23 1.364(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.437(3) . ?
C24 Hf1 2.748(2) . ?
C25 C26 1.411(3) . ?
C25 C30 1.433(3) . ?
C25 Hf1 2.747(2) . ?
C26 C27 1.358(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.426(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(4) . ?
C28 C35 1.537(4) . ?
C29 C30 1.421(4) . ?
C29 H29 0.9500 . ?
C30 Hf1 2.551(2) . ?
C31 C32 1.526(4) . ?
C31 C33 1.529(4) . ?
C31 C34 1.532(4) . ?
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 . ?
C35 C38 1.529(5) . ?
C35 C37 1.531(4) . ?
C35 C36 1.535(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C16 Si1 1.869(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.876(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cl1 Hf1 2.3862(6) . ?
Cl2 Hf1 2.3900(6) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T H1T 0.9500 . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C1U C2U 1.3900 . ?
C1U C6U 1.3900 . ?
C1U H1U 0.9500 . ?
C2U C3U 1.3900 . ?
C2U H2U 0.9500 . ?
C3U C4U 1.3900 . ?
C3U H3U 0.9500 . ?
C4U C5U 1.3900 . ?
C4U H4U 0.9500 . ?
C5U C6U 1.3900 . ?
C5U H5U 0.9500 . ?
C6U H6U 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
C2 C1 C8 104.5(2) . . ?
C2 C1 Si1 119.70(19) . . ?
C8 C1 Si1 130.8(2) . . ?
C2 C1 Hf1 73.95(14) . . ?
C8 C1 Hf1 75.64(14) . . ?
Si1 C1 Hf1 95.82(10) . . ?
C3 C2 C1 110.8(2) . . ?
C3 C2 C10 120.4(3) . . ?
C1 C2 C10 128.8(2) . . ?
C3 C2 Hf1 76.83(15) . . ?
C1 C2 Hf1 72.03(14) . . ?
C10 C2 Hf1 120.18(18) . . ?
C2 C3 C9 108.2(2) . . ?
C2 C3 C11 122.7(2) . . ?
C9 C3 C11 128.4(2) . . ?
C2 C3 Hf1 70.78(14) . . ?
C9 C3 Hf1 74.45(14) . . ?
C11 C3 Hf1 127.92(18) . . ?
C5 C4 C9 118.3(2) . . ?
C5 C4 C12 122.9(3) . . ?
C9 C4 C12 118.7(2) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 C13 121.7(3) . . ?
C6 C5 C13 117.7(3) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 C14 119.3(3) . . ?
C5 C6 C14 118.6(3) . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 C15 120.6(3) . . ?
C8 C7 C15 119.8(3) . . ?
C7 C8 C9 118.2(2) . . ?
C7 C8 C1 132.5(2) . . ?
C9 C8 C1 108.9(2) . . ?
C7 C8 Hf1 125.89(17) . . ?
C9 C8 Hf1 75.32(14) . . ?
C1 C8 Hf1 70.27(14) . . ?
C3 C9 C4 131.1(2) . . ?
C3 C9 C8 107.5(2) . . ?
C4 C9 C8 121.3(2) . . ?
C3 C9 Hf1 73.31(14) . . ?
C4 C9 Hf1 121.41(17) . . ?
C8 C9 Hf1 71.82(13) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C18 C19 105.0(2) . . ?
C30 C18 Si1 128.12(19) . . ?
C19 C18 Si1 125.47(18) . . ?
C30 C18 Hf1 78.88(14) . . ?
C19 C18 Hf1 78.19(13) . . ?
Si1 C18 Hf1 98.75(10) . . ?
C20 C19 C24 118.4(2) . . ?
C20 C19 C18 131.7(2) . . ?
C24 C19 C18 109.9(2) . . ?
C20 C19 Hf1 117.45(16) . . ?
C24 C19 Hf1 82.74(14) . . ?
C18 C19 Hf1 67.68(13) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 C31 122.3(2) . . ?
C22 C21 C31 118.7(2) . . ?
C23 C22 C21 122.3(2) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C19 120.7(2) . . ?
C23 C24 C25 131.5(2) . . ?
C19 C24 C25 107.8(2) . . ?
C23 C24 Hf1 124.60(16) . . ?
C19 C24 Hf1 66.23(13) . . ?
C25 C24 Hf1 74.81(13) . . ?
C26 C25 C30 120.8(2) . . ?
C26 C25 C24 131.6(2) . . ?
C30 C25 C24 107.6(2) . . ?
C26 C25 Hf1 124.44(17) . . ?
C30 C25 Hf1 66.88(13) . . ?
C24 C25 Hf1 74.86(13) . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 122.4(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 C35 122.5(3) . . ?
C27 C28 C35 118.2(2) . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 118.0(2) . . ?
C29 C30 C18 132.2(2) . . ?
C25 C30 C18 109.7(2) . . ?
C29 C30 Hf1 117.91(16) . . ?
C25 C30 Hf1 82.00(14) . . ?
C18 C30 Hf1 67.14(13) . . ?
C32 C31 C33 109.0(3) . . ?
C32 C31 C34 109.7(3) . . ?
C33 C31 C34 107.8(3) . . ?
C32 C31 C21 107.9(3) . . ?
C33 C31 C21 112.4(2) . . ?
C34 C31 C21 110.0(2) . . ?
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 . . ?
C38 C35 C37 109.7(3) . . ?
C38 C35 C36 108.7(3) . . ?
C37 C35 C36 107.7(3) . . ?
C38 C35 C28 110.4(3) . . ?
C37 C35 C28 107.8(2) . . ?
C36 C35 C28 112.5(3) . . ?
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 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 Si1 C18 111.65(13) . . ?
C16 Si1 C17 100.33(15) . . ?
C18 Si1 C17 114.72(13) . . ?
C16 Si1 C1 121.78(13) . . ?
C18 Si1 C1 95.14(11) . . ?
C17 Si1 C1 114.10(13) . . ?
Cl1 Hf1 Cl2 96.40(2) . . ?
Cl1 Hf1 C18 122.55(6) . . ?
Cl2 Hf1 C18 121.34(6) . . ?
Cl1 Hf1 C1 123.29(7) . . ?
Cl2 Hf1 C1 124.85(7) . . ?
C18 Hf1 C1 70.28(8) . . ?
Cl1 Hf1 C2 135.64(6) . . ?
Cl2 Hf1 C2 90.91(7) . . ?
C18 Hf1 C2 88.88(8) . . ?
C1 Hf1 C2 34.02(9) . . ?
Cl1 Hf1 C8 89.96(6) . . ?
Cl2 Hf1 C8 131.66(6) . . ?
C18 Hf1 C8 93.56(8) . . ?
C1 Hf1 C8 34.09(8) . . ?
C2 Hf1 C8 54.64(9) . . ?
Cl1 Hf1 C19 88.60(6) . . ?
Cl2 Hf1 C19 129.97(6) . . ?
C18 Hf1 C19 34.14(8) . . ?
C1 Hf1 C19 91.04(8) . . ?
C2 Hf1 C19 119.04(8) . . ?
C8 Hf1 C19 97.94(8) . . ?
Cl1 Hf1 C30 130.06(6) . . ?
Cl2 Hf1 C30 87.63(6) . . ?
C18 Hf1 C30 33.98(8) . . ?
C1 Hf1 C30 92.38(8) . . ?
C2 Hf1 C30 93.82(8) . . ?
C8 Hf1 C30 123.26(8) . . ?
C19 Hf1 C30 53.92(8) . . ?
Cl1 Hf1 C3 106.99(6) . . ?
Cl2 Hf1 C3 78.41(6) . . ?
C18 Hf1 C3 120.94(8) . . ?
C1 Hf1 C3 55.77(8) . . ?
C2 Hf1 C3 32.39(8) . . ?
C8 Hf1 C3 54.11(8) . . ?
C19 Hf1 C3 146.74(8) . . ?
C30 Hf1 C3 122.48(8) . . ?
Cl1 Hf1 C9 81.73(6) . . ?
Cl2 Hf1 C9 100.82(6) . . ?
C18 Hf1 C9 124.69(8) . . ?
C1 Hf1 C9 56.02(8) . . ?
C2 Hf1 C9 53.95(8) . . ?
C8 Hf1 C9 32.86(8) . . ?
C19 Hf1 C9 129.10(8) . . ?
C30 Hf1 C9 146.36(8) . . ?
C3 Hf1 C9 32.24(8) . . ?
Cl1 Hf1 C25 101.07(5) . . ?
Cl2 Hf1 C25 78.53(5) . . ?
C18 Hf1 C25 54.13(8) . . ?
C1 Hf1 C25 122.08(8) . . ?
C2 Hf1 C25 123.24(8) . . ?
C8 Hf1 C25 146.82(8) . . ?
C19 Hf1 C25 51.79(7) . . ?
C30 Hf1 C25 31.11(7) . . ?
C3 Hf1 C25 145.28(8) . . ?
C9 Hf1 C25 177.17(8) . . ?
Cl1 Hf1 C24 78.93(5) . . ?
Cl2 Hf1 C24 101.36(5) . . ?
C18 Hf1 C24 54.05(8) . . ?
C1 Hf1 C24 121.05(8) . . ?
C2 Hf1 C24 142.07(8) . . ?
C8 Hf1 C24 126.82(8) . . ?
C19 Hf1 C24 31.03(7) . . ?
C30 Hf1 C24 51.67(8) . . ?
C3 Hf1 C24 174.07(8) . . ?
C9 Hf1 C24 151.94(8) . . ?
C25 Hf1 C24 30.33(7) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
C6T C1T H1T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C2U C1U C6U 120.0 . . ?
C2U C1U H1U 120.0 . . ?
C6U C1U H1U 120.0 . . ?
C3U C2U C1U 120.0 . . ?
C3U C2U H2U 120.0 . . ?
C1U C2U H2U 120.0 . . ?
C4U C3U C2U 120.0 . . ?
C4U C3U H3U 120.0 . . ?
C2U C3U H3U 120.0 . . ?
C5U C4U C3U 120.0 . . ?
C5U C4U H4U 120.0 . . ?
C3U C4U H4U 120.0 . . ?
C4U C5U C6U 120.0 . . ?
C4U C5U H5U 120.0 . . ?
C6U C5U H5U 120.0 . . ?
C5U C6U C1U 120.0 . . ?
C5U C6U H6U 120.0 . . ?
C1U C6U H6U 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
C8 C1 C2 C3 2.3(3) . . . . ?
Si1 C1 C2 C3 -155.28(18) . . . . ?
Hf1 C1 C2 C3 -67.72(19) . . . . ?
C8 C1 C2 C10 -175.3(3) . . . . ?
Si1 C1 C2 C10 27.1(4) . . . . ?
Hf1 C1 C2 C10 114.7(3) . . . . ?
C8 C1 C2 Hf1 70.04(16) . . . . ?
Si1 C1 C2 Hf1 -87.56(16) . . . . ?
C1 C2 C3 C9 -0.9(3) . . . . ?
C10 C2 C3 C9 176.9(2) . . . . ?
Hf1 C2 C3 C9 -65.59(18) . . . . ?
C1 C2 C3 C11 -172.0(2) . . . . ?
C10 C2 C3 C11 5.9(4) . . . . ?
Hf1 C2 C3 C11 123.3(2) . . . . ?
C1 C2 C3 Hf1 64.69(17) . . . . ?
C10 C2 C3 Hf1 -117.5(2) . . . . ?
C9 C4 C5 C6 -2.5(4) . . . . ?
C12 C4 C5 C6 -178.8(3) . . . . ?
C9 C4 C5 C13 178.5(3) . . . . ?
C12 C4 C5 C13 2.1(4) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C13 C5 C6 C7 -178.6(3) . . . . ?
C4 C5 C6 C14 -176.3(3) . . . . ?
C13 C5 C6 C14 2.8(4) . . . . ?
C5 C6 C7 C8 2.6(4) . . . . ?
C14 C6 C7 C8 -178.8(3) . . . . ?
C5 C6 C7 C15 -168.8(3) . . . . ?
C14 C6 C7 C15 9.8(4) . . . . ?
C6 C7 C8 C9 -7.0(4) . . . . ?
C15 C7 C8 C9 164.5(2) . . . . ?
C6 C7 C8 C1 -179.5(3) . . . . ?
C15 C7 C8 C1 -7.9(4) . . . . ?
C6 C7 C8 Hf1 84.9(3) . . . . ?
C15 C7 C8 Hf1 -103.6(3) . . . . ?
C2 C1 C8 C7 170.1(3) . . . . ?
Si1 C1 C8 C7 -35.8(4) . . . . ?
Hf1 C1 C8 C7 -121.1(3) . . . . ?
C2 C1 C8 C9 -2.9(3) . . . . ?
Si1 C1 C8 C9 151.2(2) . . . . ?
Hf1 C1 C8 C9 65.96(17) . . . . ?
C2 C1 C8 Hf1 -68.82(16) . . . . ?
Si1 C1 C8 Hf1 85.3(2) . . . . ?
C2 C3 C9 C4 -179.4(3) . . . . ?
C11 C3 C9 C4 -9.0(5) . . . . ?
Hf1 C3 C9 C4 117.4(3) . . . . ?
C2 C3 C9 C8 -0.9(3) . . . . ?
C11 C3 C9 C8 169.5(3) . . . . ?
Hf1 C3 C9 C8 -64.14(17) . . . . ?
C2 C3 C9 Hf1 63.19(17) . . . . ?
C11 C3 C9 Hf1 -126.4(3) . . . . ?
C5 C4 C9 C3 176.1(3) . . . . ?
C12 C4 C9 C3 -7.4(4) . . . . ?
C5 C4 C9 C8 -2.1(4) . . . . ?
C12 C4 C9 C8 174.3(2) . . . . ?
C5 C4 C9 Hf1 -88.9(3) . . . . ?
C12 C4 C9 Hf1 87.6(3) . . . . ?
C7 C8 C9 C3 -171.7(2) . . . . ?
C1 C8 C9 C3 2.4(3) . . . . ?
Hf1 C8 C9 C3 65.12(17) . . . . ?
C7 C8 C9 C4 6.9(4) . . . . ?
C1 C8 C9 C4 -178.9(2) . . . . ?
Hf1 C8 C9 C4 -116.2(2) . . . . ?
C7 C8 C9 Hf1 123.2(2) . . . . ?
C1 C8 C9 Hf1 -62.70(16) . . . . ?
C30 C18 C19 C20 -177.5(2) . . . . ?
Si1 C18 C19 C20 15.2(4) . . . . ?
Hf1 C18 C19 C20 107.5(3) . . . . ?
C30 C18 C19 C24 2.0(3) . . . . ?
Si1 C18 C19 C24 -165.32(17) . . . . ?
Hf1 C18 C19 C24 -72.93(17) . . . . ?
C30 C18 C19 Hf1 74.93(15) . . . . ?
Si1 C18 C19 Hf1 -92.40(17) . . . . ?
C24 C19 C20 C21 -1.2(3) . . . . ?
C18 C19 C20 C21 178.2(2) . . . . ?
Hf1 C19 C20 C21 -98.1(2) . . . . ?
C19 C20 C21 C22 1.7(4) . . . . ?
C19 C20 C21 C31 -179.8(2) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C31 C21 C22 C23 -179.5(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C22 C23 C24 C25 -177.9(2) . . . . ?
C22 C23 C24 Hf1 81.5(3) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C18 C19 C24 C23 -179.6(2) . . . . ?
Hf1 C19 C24 C23 117.4(2) . . . . ?
C20 C19 C24 C25 178.9(2) . . . . ?
C18 C19 C24 C25 -0.7(3) . . . . ?
Hf1 C19 C24 C25 -63.77(17) . . . . ?
C20 C19 C24 Hf1 -117.3(2) . . . . ?
C18 C19 C24 Hf1 63.06(16) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C19 C24 C25 C26 -178.8(2) . . . . ?
Hf1 C24 C25 C26 122.9(3) . . . . ?
C23 C24 C25 C30 177.8(2) . . . . ?
C19 C24 C25 C30 -0.9(3) . . . . ?
Hf1 C24 C25 C30 -59.19(16) . . . . ?
C23 C24 C25 Hf1 -123.1(3) . . . . ?
C19 C24 C25 Hf1 58.28(16) . . . . ?
C30 C25 C26 C27 1.7(4) . . . . ?
C24 C25 C26 C27 179.4(2) . . . . ?
Hf1 C25 C26 C27 -79.9(3) . . . . ?
C25 C26 C27 C28 -2.1(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C26 C27 C28 C35 178.3(2) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C35 C28 C29 C30 -176.4(2) . . . . ?
C28 C29 C30 C25 -1.4(4) . . . . ?
C28 C29 C30 C18 178.1(2) . . . . ?
C28 C29 C30 Hf1 94.6(3) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C24 C25 C30 C29 -178.2(2) . . . . ?
Hf1 C25 C30 C29 117.4(2) . . . . ?
C26 C25 C30 C18 -179.6(2) . . . . ?
C24 C25 C30 C18 2.2(3) . . . . ?
Hf1 C25 C30 C18 -62.15(16) . . . . ?
C26 C25 C30 Hf1 -117.5(2) . . . . ?
C24 C25 C30 Hf1 64.35(17) . . . . ?
C19 C18 C30 C29 177.9(2) . . . . ?
Si1 C18 C30 C29 -15.2(4) . . . . ?
Hf1 C18 C30 C29 -107.7(3) . . . . ?
C19 C18 C30 C25 -2.6(3) . . . . ?
Si1 C18 C30 C25 164.30(18) . . . . ?
Hf1 C18 C30 C25 71.84(17) . . . . ?
C19 C18 C30 Hf1 -74.41(15) . . . . ?
Si1 C18 C30 Hf1 92.46(18) . . . . ?
C20 C21 C31 C32 -107.6(3) . . . . ?
C22 C21 C31 C32 70.9(3) . . . . ?
C20 C21 C31 C33 12.6(4) . . . . ?
C22 C21 C31 C33 -168.9(3) . . . . ?
C20 C21 C31 C34 132.7(3) . . . . ?
C22 C21 C31 C34 -48.8(4) . . . . ?
C29 C28 C35 C38 -128.8(3) . . . . ?
C27 C28 C35 C38 53.7(4) . . . . ?
C29 C28 C35 C37 111.4(3) . . . . ?
C27 C28 C35 C37 -66.2(4) . . . . ?
C29 C28 C35 C36 -7.2(4) . . . . ?
C27 C28 C35 C36 175.3(3) . . . . ?
C30 C18 Si1 C16 149.7(2) . . . . ?
C19 C18 Si1 C16 -45.9(2) . . . . ?
Hf1 C18 Si1 C16 -127.60(12) . . . . ?
C30 C18 Si1 C17 36.4(3) . . . . ?
C19 C18 Si1 C17 -159.2(2) . . . . ?
Hf1 C18 Si1 C17 119.13(13) . . . . ?
C30 C18 Si1 C1 -83.1(2) . . . . ?
C19 C18 Si1 C1 81.3(2) . . . . ?
Hf1 C18 Si1 C1 -0.40(12) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C6U C1U C2U C3U 0.0 . . . . ?
C1U C2U C3U C4U 0.0 . . . . ?
C2U C3U C4U C5U 0.0 . . . . ?
C3U C4U C5U C6U 0.0 . . . . ?
C4U C5U C6U C1U 0.0 . . . . ?
C2U C1U C6U C5U 0.0 . . . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_003ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1849143'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_003ZRT15            
;
PROBLEM: Short Intra XH3 .. XHn     H12A   ..  H13A    ..       1.77 Ang.  
RESPONSE: A short contact is observed between H12A and H13A are between H atoms
bound to methyl groups of the indenyl ring. The ligand system is extremely
sterically hindered and such close contacts are expected.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C40 H52 Cl2 Si Zr), C5 H12'
_chemical_formula_sum            'C85 H116 Cl4 Si2 Zr2'
_chemical_formula_weight         1518.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8066(4)
_cell_length_b                   15.6857(5)
_cell_length_c                   19.9468(6)
_cell_angle_alpha                78.658(2)
_cell_angle_beta                 76.378(2)
_cell_angle_gamma                69.286(3)
_cell_volume                     3896.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19381
_cell_measurement_theta_min      3.4770
_cell_measurement_theta_max      76.0153

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    4.066
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_T_min  0.87155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            35708
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.480
_diffrn_reflns_theta_max         76.208
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15963
_reflns_number_gt                14154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+2.8309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         15963
_refine_ls_number_parameters     866
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70826(15) 0.38053(13) 0.10058(10) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.79679(16) 0.41285(13) 0.06960(11) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.81199(17) 0.42280(14) -0.00375(11) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.70528(18) 0.40238(14) -0.08821(11) 0.0289(4) Uani 1 1 d . . . . .
C5 C 0.61541(19) 0.38520(15) -0.08971(12) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.54550(18) 0.36790(15) -0.02640(12) 0.0302(4) Uani 1 1 d . . . . .
C7 C 0.56682(16) 0.36624(14) 0.03795(11) 0.0254(4) Uani 1 1 d . . . . .
C8 C 0.66461(16) 0.37701(13) 0.04187(10) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.73033(16) 0.39989(13) -0.02198(11) 0.0246(4) Uani 1 1 d . . . . .
C10 C 0.86366(18) 0.44151(15) 0.10502(12) 0.0301(4) Uani 1 1 d . . . . .
H10A H 0.9381 0.4073 0.0902 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8440 0.4284 0.1555 0.045 Uiso 1 1 calc R U . . .
H10C H 0.8523 0.5075 0.0923 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8902(2) 0.46495(16) -0.05007(13) 0.0350(5) Uani 1 1 d . . . . .
H11A H 0.8536 0.5289 -0.0667 0.052 Uiso 1 1 calc R U . . .
H11B H 0.9252 0.4304 -0.0898 0.052 Uiso 1 1 calc R U . . .
H11C H 0.9428 0.4632 -0.0239 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7782(2) 0.42437(19) -0.15323(12) 0.0410(6) Uani 1 1 d . . . . .
H12A H 0.7524 0.4210 -0.1941 0.062 Uiso 1 1 calc R U . . .
H12B H 0.8490 0.3799 -0.1531 0.062 Uiso 1 1 calc R U . . .
H12C H 0.7806 0.4864 -0.1548 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5821(2) 0.3900(2) -0.15800(14) 0.0477(6) Uani 1 1 d . . . . .
H13A H 0.6281 0.4143 -0.1962 0.072 Uiso 1 1 calc R U . . .
H13B H 0.5091 0.4304 -0.1567 0.072 Uiso 1 1 calc R U . . .
H13C H 0.5876 0.3283 -0.1652 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4435(2) 0.35625(19) -0.03153(15) 0.0411(6) Uani 1 1 d . . . . .
H14A H 0.4109 0.3334 0.0144 0.062 Uiso 1 1 calc R U . . .
H14B H 0.4579 0.3122 -0.0642 0.062 Uiso 1 1 calc R U . . .
H14C H 0.3956 0.4156 -0.0481 0.062 Uiso 1 1 calc R U . . .
C15 C 0.48271(17) 0.36882(15) 0.10197(12) 0.0301(4) Uani 1 1 d . . . . .
H15A H 0.4146 0.4093 0.0906 0.045 Uiso 1 1 calc R U . . .
H15B H 0.4997 0.3922 0.1383 0.045 Uiso 1 1 calc R U . . .
H15C H 0.4792 0.3067 0.1186 0.045 Uiso 1 1 calc R U . . .
C18 C 0.81067(15) 0.20704(13) 0.16529(10) 0.0198(4) Uani 1 1 d . . . . .
C19 C 0.92407(15) 0.18461(13) 0.15668(10) 0.0199(4) Uani 1 1 d . . . . .
C20 C 0.98637(16) 0.22908(13) 0.17445(10) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.9531 0.2825 0.1973 0.026 Uiso 1 1 calc R U . . .
C21 C 1.09444(16) 0.19542(14) 0.15880(10) 0.0234(4) Uani 1 1 d . . . . .
C22 C 1.14343(16) 0.11371(14) 0.12594(11) 0.0252(4) Uani 1 1 d . . . . .
H22 H 1.2181 0.0900 0.1161 0.030 Uiso 1 1 calc R U . . .
C23 C 1.08641(16) 0.06836(14) 0.10814(11) 0.0240(4) Uani 1 1 d . . . . .
H23 H 1.1209 0.0138 0.0866 0.029 Uiso 1 1 calc R U . . .
C24 C 0.97584(15) 0.10414(13) 0.12241(10) 0.0206(4) Uani 1 1 d . . . . .
C25 C 0.89656(15) 0.07295(13) 0.10967(10) 0.0211(4) Uani 1 1 d . . . . .
C26 C 0.90350(16) -0.00356(13) 0.07992(11) 0.0244(4) Uani 1 1 d . . . . .
H26 H 0.9701 -0.0464 0.0646 0.029 Uiso 1 1 calc R U . . .
C27 C 0.81292(17) -0.01533(14) 0.07330(11) 0.0255(4) Uani 1 1 d . . . . .
H27 H 0.8176 -0.0674 0.0536 0.031 Uiso 1 1 calc R U . . .
C28 C 0.71150(16) 0.04812(14) 0.09511(11) 0.0242(4) Uani 1 1 d . . . . .
C29 C 0.70368(15) 0.12166(14) 0.12642(10) 0.0227(4) Uani 1 1 d . . . . .
H29 H 0.6364 0.1636 0.1417 0.027 Uiso 1 1 calc R U . . .
C30 C 0.79603(15) 0.13513(13) 0.13607(10) 0.0202(4) Uani 1 1 d . . . . .
C31 C 1.16518(17) 0.24308(15) 0.17421(11) 0.0276(4) Uani 1 1 d . . . . .
C32 C 1.10182(19) 0.33059(17) 0.20823(13) 0.0351(5) Uani 1 1 d . . . . .
H32A H 1.0564 0.3742 0.1771 0.053 Uiso 1 1 calc R U . . .
H32B H 1.1502 0.3584 0.2171 0.053 Uiso 1 1 calc R U . . .
H32C H 1.0584 0.3152 0.2523 0.053 Uiso 1 1 calc R U . . .
C33 C 1.23176(19) 0.26934(17) 0.10494(13) 0.0357(5) Uani 1 1 d . . . . .
H33A H 1.2769 0.2136 0.0842 0.054 Uiso 1 1 calc R U . . .
H33B H 1.2757 0.3019 0.1134 0.054 Uiso 1 1 calc R U . . .
H33C H 1.1851 0.3092 0.0731 0.054 Uiso 1 1 calc R U . . .
C34 C 1.2381(2) 0.17732(18) 0.22325(14) 0.0391(5) Uani 1 1 d . . . . .
H34A H 1.1957 0.1641 0.2684 0.059 Uiso 1 1 calc R U . . .
H34B H 1.2874 0.2060 0.2295 0.059 Uiso 1 1 calc R U . . .
H34C H 1.2775 0.1199 0.2031 0.059 Uiso 1 1 calc R U . . .
C35 C 0.61511(17) 0.03454(16) 0.07903(12) 0.0298(4) Uani 1 1 d . . . . .
C36 C 0.5116(2) 0.0992(3) 0.1129(2) 0.0626(9) Uani 1 1 d . . . . .
H36A H 0.4527 0.0852 0.1035 0.094 Uiso 1 1 calc R U . . .
H36B H 0.5067 0.1629 0.0939 0.094 Uiso 1 1 calc R U . . .
H36C H 0.5087 0.0913 0.1633 0.094 Uiso 1 1 calc R U . . .
C37 C 0.6210(3) 0.0531(3) 0.00089(17) 0.0666(10) Uani 1 1 d . . . . .
H37A H 0.6866 0.0112 -0.0218 0.100 Uiso 1 1 calc R U . . .
H37B H 0.6192 0.1168 -0.0153 0.100 Uiso 1 1 calc R U . . .
H37C H 0.5609 0.0434 -0.0108 0.100 Uiso 1 1 calc R U . . .
C38 C 0.6147(3) -0.0635(2) 0.1042(2) 0.0614(9) Uani 1 1 d . . . . .
H38A H 0.5510 -0.0703 0.0955 0.092 Uiso 1 1 calc R U . . .
H38B H 0.6159 -0.0771 0.1542 0.092 Uiso 1 1 calc R U . . .
H38C H 0.6770 -0.1063 0.0792 0.092 Uiso 1 1 calc R U . . .
C16 C 0.72445(17) 0.37492(14) 0.25677(11) 0.0255(4) Uani 1 1 d . . . . .
H16A H 0.7117 0.3420 0.3040 0.031 Uiso 1 1 calc R U . . .
H16B H 0.7985 0.3742 0.2463 0.031 Uiso 1 1 calc R U . . .
C17 C 0.58440(16) 0.28059(15) 0.24094(11) 0.0263(4) Uani 1 1 d . . . . .
H17A H 0.5310 0.3338 0.2624 0.032 Uiso 1 1 calc R U . . .
H17B H 0.5527 0.2628 0.2084 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6506(2) 0.47489(16) 0.25509(13) 0.0347(5) Uani 1 1 d . . . . .
H39A H 0.6670 0.5089 0.2095 0.052 Uiso 1 1 calc R U . . .
H39B H 0.6604 0.5036 0.2913 0.052 Uiso 1 1 calc R U . . .
H39C H 0.5774 0.4759 0.2634 0.052 Uiso 1 1 calc R U . . .
C40 C 0.61725(19) 0.19944(17) 0.29797(12) 0.0337(5) Uani 1 1 d . . . . .
H40A H 0.6648 0.1451 0.2762 0.050 Uiso 1 1 calc R U . . .
H40B H 0.5545 0.1861 0.3259 0.050 Uiso 1 1 calc R U . . .
H40C H 0.6533 0.2156 0.3280 0.050 Uiso 1 1 calc R U . . .
Si1 Si 0.70329(4) 0.31361(4) 0.19175(3) 0.02020(10) Uani 1 1 d . . . . .
Cl1 Cl 1.02515(4) 0.25273(4) -0.01303(3) 0.03047(11) Uani 1 1 d . . . . .
Cl2 Cl 0.82014(4) 0.18245(3) -0.04449(2) 0.02671(10) Uani 1 1 d . . . . .
Zr1 Zr 0.84941(2) 0.25294(2) 0.04291(2) 0.01859(4) Uani 1 1 d . . . . .
C1A C 0.12303(15) 0.82775(14) 0.40183(10) 0.0224(4) Uani 1 1 d . . . . .
C2A C 0.08055(16) 0.75847(14) 0.44374(11) 0.0243(4) Uani 1 1 d . . . . .
C3A C 0.07286(16) 0.76063(15) 0.51516(11) 0.0254(4) Uani 1 1 d . . . . .
C4A C 0.11426(16) 0.86731(16) 0.58169(11) 0.0285(4) Uani 1 1 d . . . . .
C5A C 0.14146(18) 0.94514(16) 0.57227(12) 0.0326(5) Uani 1 1 d . . . . .
C6A C 0.16260(17) 0.99280(15) 0.50406(13) 0.0304(4) Uani 1 1 d . . . . .
C7A C 0.15639(15) 0.96255(14) 0.44545(11) 0.0254(4) Uani 1 1 d . . . . .
C8A C 0.13438(15) 0.87795(14) 0.45240(10) 0.0227(4) Uani 1 1 d . . . . .
C9A C 0.10766(15) 0.83430(14) 0.52149(11) 0.0243(4) Uani 1 1 d . . . . .
C10A C 0.03683(18) 0.69645(16) 0.41939(12) 0.0321(5) Uani 1 1 d . . . . .
H10D H 0.0675 0.6329 0.4398 0.048 Uiso 1 1 calc R U . . .
H10E H 0.0545 0.7003 0.3686 0.048 Uiso 1 1 calc R U . . .
H10F H -0.0399 0.7159 0.4341 0.048 Uiso 1 1 calc R U . . .
C11A C 0.01950(18) 0.70422(17) 0.57140(12) 0.0327(5) Uani 1 1 d . . . . .
H11D H -0.0484 0.7443 0.5932 0.049 Uiso 1 1 calc R U . . .
H11E H 0.0641 0.6744 0.6065 0.049 Uiso 1 1 calc R U . . .
H11F H 0.0080 0.6573 0.5511 0.049 Uiso 1 1 calc R U . . .
C12A C 0.0982(2) 0.8123(2) 0.65202(12) 0.0394(5) Uani 1 1 d . . . . .
H12D H 0.1285 0.8305 0.6845 0.059 Uiso 1 1 calc R U . . .
H12E H 0.1330 0.7467 0.6479 0.059 Uiso 1 1 calc R U . . .
H12F H 0.0227 0.8239 0.6694 0.059 Uiso 1 1 calc R U . . .
C13A C 0.1455(3) 0.9860(2) 0.63410(16) 0.0508(7) Uani 1 1 d . . . . .
H13D H 0.1123 0.9568 0.6769 0.076 Uiso 1 1 calc R U . . .
H13E H 0.1077 1.0522 0.6289 0.076 Uiso 1 1 calc R U . . .
H13F H 0.2190 0.9755 0.6364 0.076 Uiso 1 1 calc R U . . .
C14A C 0.1906(2) 1.07962(17) 0.49748(15) 0.0405(6) Uani 1 1 d . . . . .
H14D H 0.2177 1.0971 0.4486 0.061 Uiso 1 1 calc R U . . .
H14E H 0.2445 1.0686 0.5254 0.061 Uiso 1 1 calc R U . . .
H14F H 0.1276 1.1293 0.5142 0.061 Uiso 1 1 calc R U . . .
C15A C 0.15588(18) 1.02374(15) 0.37733(12) 0.0314(5) Uani 1 1 d . . . . .
H15D H 0.1184 1.0877 0.3857 0.047 Uiso 1 1 calc R U . . .
H15E H 0.1204 1.0060 0.3479 0.047 Uiso 1 1 calc R U . . .
H15F H 0.2285 1.0175 0.3540 0.047 Uiso 1 1 calc R U . . .
C18A C 0.31904(15) 0.71923(14) 0.33485(10) 0.0225(4) Uani 1 1 d . . . . .
C19A C 0.33849(15) 0.62127(14) 0.35646(10) 0.0226(4) Uani 1 1 d . . . . .
C20A C 0.28236(16) 0.56161(15) 0.35360(10) 0.0249(4) Uani 1 1 d . . . . .
H20A H 0.2212 0.5851 0.3330 0.030 Uiso 1 1 calc R U . . .
C21A C 0.31580(17) 0.47016(15) 0.38041(11) 0.0274(4) Uani 1 1 d . . . . .
C22A C 0.40980(17) 0.43478(15) 0.40901(12) 0.0301(4) Uani 1 1 d . . . . .
H22A H 0.4340 0.3713 0.4259 0.036 Uiso 1 1 calc R U . . .
C23A C 0.46629(16) 0.48909(15) 0.41301(11) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.5288 0.4638 0.4322 0.032 Uiso 1 1 calc R U . . .
C24A C 0.43006(16) 0.58340(14) 0.38804(10) 0.0234(4) Uani 1 1 d . . . . .
C25A C 0.47201(16) 0.65626(14) 0.38517(10) 0.0241(4) Uani 1 1 d . . . . .
C26A C 0.56194(16) 0.65682(15) 0.40680(11) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.6073 0.6020 0.4274 0.033 Uiso 1 1 calc R U . . .
C27A C 0.58242(17) 0.73782(17) 0.39742(12) 0.0304(4) Uani 1 1 d . . . . .
H27A H 0.6432 0.7382 0.4118 0.037 Uiso 1 1 calc R U . . .
C28A C 0.51654(17) 0.82161(16) 0.36706(12) 0.0291(4) Uani 1 1 d . . . . .
C29A C 0.42896(17) 0.82122(15) 0.34530(11) 0.0265(4) Uani 1 1 d . . . . .
H29A H 0.3841 0.8768 0.3252 0.032 Uiso 1 1 calc R U . . .
C30A C 0.40529(15) 0.73843(14) 0.35263(10) 0.0225(4) Uani 1 1 d . . . . .
C31A C 0.25256(19) 0.40570(16) 0.38372(13) 0.0334(5) Uani 1 1 d . . . . .
C32A C 0.2136(3) 0.3774(3) 0.46036(17) 0.0620(10) Uani 1 1 d . . . . .
H32D H 0.1697 0.4323 0.4826 0.093 Uiso 1 1 calc R U . . .
H32E H 0.2741 0.3450 0.4836 0.093 Uiso 1 1 calc R U . . .
H32F H 0.1721 0.3368 0.4640 0.093 Uiso 1 1 calc R U . . .
C33A C 0.1571(2) 0.45126(19) 0.34839(14) 0.0422(6) Uani 1 1 d . . . . .
H33D H 0.1214 0.4066 0.3502 0.063 Uiso 1 1 calc R U . . .
H33E H 0.1800 0.4733 0.2998 0.063 Uiso 1 1 calc R U . . .
H33F H 0.1085 0.5032 0.3724 0.063 Uiso 1 1 calc R U . . .
C34A C 0.3210(3) 0.3200(2) 0.3492(3) 0.0787(14) Uani 1 1 d . . . . .
H34D H 0.2788 0.2803 0.3516 0.118 Uiso 1 1 calc R U . . .
H34E H 0.3803 0.2866 0.3734 0.118 Uiso 1 1 calc R U . . .
H34F H 0.3478 0.3381 0.3004 0.118 Uiso 1 1 calc R U . . .
C35A C 0.5434(2) 0.91021(18) 0.36138(15) 0.0395(6) Uani 1 1 d . . . . .
C36A C 0.4677(3) 0.9932(2) 0.3251(3) 0.0709(11) Uani 1 1 d . . . . .
H36D H 0.3971 1.0070 0.3538 0.106 Uiso 1 1 calc R U . . .
H36E H 0.4655 0.9795 0.2798 0.106 Uiso 1 1 calc R U . . .
H36F H 0.4921 1.0464 0.3186 0.106 Uiso 1 1 calc R U . . .
C37A C 0.5382(3) 0.9290(3) 0.4343(2) 0.0703(10) Uani 1 1 d . . . . .
H37D H 0.4677 0.9343 0.4617 0.106 Uiso 1 1 calc R U . . .
H37E H 0.5527 0.9865 0.4317 0.106 Uiso 1 1 calc R U . . .
H37F H 0.5907 0.8784 0.4567 0.106 Uiso 1 1 calc R U . . .
C38A C 0.6550(2) 0.8985(2) 0.31957(19) 0.0539(7) Uani 1 1 d . . . . .
H38D H 0.6703 0.9561 0.3144 0.081 Uiso 1 1 calc R U . . .
H38E H 0.6598 0.8827 0.2735 0.081 Uiso 1 1 calc R U . . .
H38F H 0.7061 0.8494 0.3441 0.081 Uiso 1 1 calc R U . . .
C16A C 0.13141(18) 0.76971(16) 0.25438(11) 0.0300(4) Uani 1 1 d . . . . .
H16C H 0.1779 0.7595 0.2086 0.036 Uiso 1 1 calc R U . . .
H16D H 0.1234 0.7099 0.2771 0.036 Uiso 1 1 calc R U . . .
C17A C 0.23500(18) 0.90599(15) 0.24825(11) 0.0297(4) Uani 1 1 d . . . . .
H17C H 0.1715 0.9509 0.2318 0.036 Uiso 1 1 calc R U . . .
H17D H 0.2622 0.9381 0.2739 0.036 Uiso 1 1 calc R U . . .
C39A C 0.0229(2) 0.8366(2) 0.24257(16) 0.0457(6) Uani 1 1 d . . . . .
H39D H -0.0282 0.8361 0.2859 0.069 Uiso 1 1 calc R U . . .
H39E H 0.0004 0.8175 0.2065 0.069 Uiso 1 1 calc R U . . .
H39F H 0.0273 0.8987 0.2278 0.069 Uiso 1 1 calc R U . . .
C40A C 0.3189(2) 0.87095(19) 0.18527(12) 0.0402(6) Uani 1 1 d . . . . .
H40D H 0.3804 0.8240 0.2014 0.060 Uiso 1 1 calc R U . . .
H40E H 0.3400 0.9222 0.1569 0.060 Uiso 1 1 calc R U . . .
H40F H 0.2899 0.8443 0.1573 0.060 Uiso 1 1 calc R U . . .
Cl1A Cl 0.25911(4) 0.57588(4) 0.53553(3) 0.03237(11) Uani 1 1 d . . . . .
Cl2A Cl 0.35953(4) 0.76001(4) 0.52742(3) 0.03180(11) Uani 1 1 d . . . . .
Si1A Si 0.19778(4) 0.80943(4) 0.30896(3) 0.02267(11) Uani 1 1 d . . . . .
Zr2 Zr 0.26818(2) 0.71457(2) 0.45891(2) 0.02014(4) Uani 1 1 d . . . . .
C1S C 0.8777(4) 0.5764(5) 0.3324(4) 0.168(4) Uani 1 1 d D U . . .
H1S1 H 0.9162 0.5765 0.3679 0.252 Uiso 1 1 calc R U . . .
H1S2 H 0.8021 0.6054 0.3480 0.252 Uiso 1 1 calc R U . . .
H1S3 H 0.8912 0.5130 0.3250 0.252 Uiso 1 1 calc R U . . .
C2S C 0.9109(7) 0.6245(6) 0.2712(4) 0.152(3) Uani 1 1 d D U . . .
H2S1 H 0.9879 0.5951 0.2585 0.183 Uiso 1 1 calc R U . . .
H2S2 H 0.8995 0.6870 0.2813 0.183 Uiso 1 1 calc R U . . .
C3S C 0.8656(7) 0.6353(8) 0.2085(4) 0.179(4) Uani 1 1 d D U . . .
H3S1 H 0.9135 0.6558 0.1684 0.215 Uiso 1 1 calc R U . . .
H3S2 H 0.8690 0.5734 0.2018 0.215 Uiso 1 1 calc R U . . .
C4S C 0.7638(8) 0.6935(5) 0.2034(5) 0.164(3) Uani 1 1 d D U . . .
H4S1 H 0.7183 0.6795 0.2476 0.197 Uiso 1 1 calc R U . . .
H4S2 H 0.7644 0.7566 0.2029 0.197 Uiso 1 1 calc R U . . .
C5S C 0.7114(7) 0.6979(4) 0.1508(5) 0.170(4) Uani 1 1 d D U . . .
H5S1 H 0.6412 0.7437 0.1583 0.255 Uiso 1 1 calc R U . . .
H5S2 H 0.7513 0.7155 0.1058 0.255 Uiso 1 1 calc R U . . .
H5S3 H 0.7048 0.6377 0.1510 0.255 Uiso 1 1 calc R U . . .


_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 1.446(3) . ?
C1 C8 1.456(3) . ?
C1 Si1 1.912(2) . ?
C1 Zr1 2.4933(19) . ?
C2 C3 1.413(3) . ?
C2 C10 1.510(3) . ?
C2 Zr1 2.4813(19) . ?
C3 C9 1.437(3) . ?
C3 C11 1.500(3) . ?
C3 Zr1 2.551(2) . ?
C4 C5 1.368(3) . ?
C4 C9 1.433(3) . ?
C4 C12 1.506(3) . ?
C5 C6 1.441(3) . ?
C5 C13 1.518(3) . ?
C6 C7 1.376(3) . ?
C6 C14 1.512(3) . ?
C7 C8 1.440(3) . ?
C7 C15 1.507(3) . ?
C8 C9 1.442(3) . ?
C8 Zr1 2.607(2) . ?
C9 Zr1 2.615(2) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C19 1.453(3) . ?
C18 C30 1.459(3) . ?
C18 Si1 1.870(2) . ?
C18 Zr1 2.3936(19) . ?
C19 C20 1.420(3) . ?
C19 C24 1.429(3) . ?
C19 Zr1 2.5932(19) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(3) . ?
C21 C31 1.535(3) . ?
C22 C23 1.371(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.435(3) . ?
C24 Zr1 2.8240(19) . ?
C25 C26 1.405(3) . ?
C25 C30 1.434(3) . ?
C25 Zr1 2.7923(19) . ?
C26 C27 1.366(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.428(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 C35 1.532(3) . ?
C29 C30 1.425(3) . ?
C29 H29 0.9500 . ?
C30 Zr1 2.5256(19) . ?
C31 C32 1.532(3) . ?
C31 C34 1.538(3) . ?
C31 C33 1.539(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 . ?
C35 C37 1.516(4) . ?
C35 C36 1.523(4) . ?
C35 C38 1.523(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C16 C39 1.538(3) . ?
C16 Si1 1.887(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C40 1.544(3) . ?
C17 Si1 1.889(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cl1 Zr1 2.4193(5) . ?
Cl2 Zr1 2.4148(5) . ?
C1A C2A 1.444(3) . ?
C1A C8A 1.462(3) . ?
C1A Si1A 1.918(2) . ?
C1A Zr2 2.4954(19) . ?
C2A C3A 1.410(3) . ?
C2A C10A 1.512(3) . ?
C2A Zr2 2.510(2) . ?
C3A C9A 1.436(3) . ?
C3A C11A 1.505(3) . ?
C3A Zr2 2.563(2) . ?
C4A C5A 1.367(4) . ?
C4A C9A 1.431(3) . ?
C4A C12A 1.508(3) . ?
C5A C6A 1.436(3) . ?
C5A C13A 1.518(3) . ?
C6A C7A 1.376(3) . ?
C6A C14A 1.516(3) . ?
C7A C8A 1.437(3) . ?
C7A C15A 1.501(3) . ?
C8A C9A 1.440(3) . ?
C8A Zr2 2.575(2) . ?
C9A Zr2 2.583(2) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C18A C19A 1.456(3) . ?
C18A C30A 1.459(3) . ?
C18A Si1A 1.875(2) . ?
C18A Zr2 2.4018(19) . ?
C19A C20A 1.426(3) . ?
C19A C24A 1.430(3) . ?
C19A Zr2 2.549(2) . ?
C20A C21A 1.379(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.426(3) . ?
C21A C31A 1.536(3) . ?
C22A C23A 1.366(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.411(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.439(3) . ?
C24A Zr2 2.762(2) . ?
C25A C26A 1.410(3) . ?
C25A C30A 1.430(3) . ?
C25A Zr2 2.771(2) . ?
C26A C27A 1.366(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.422(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.380(3) . ?
C28A C35A 1.538(3) . ?
C29A C30A 1.420(3) . ?
C29A H29A 0.9500 . ?
C30A Zr2 2.5527(19) . ?
C31A C33A 1.522(4) . ?
C31A C34A 1.528(4) . ?
C31A C32A 1.529(4) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C37A 1.521(4) . ?
C35A C36A 1.527(4) . ?
C35A C38A 1.535(4) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C16A C39A 1.535(3) . ?
C16A Si1A 1.885(2) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C40A 1.536(3) . ?
C17A Si1A 1.887(2) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
Cl1A Zr2 2.4246(5) . ?
Cl2A Zr2 2.4078(5) . ?
C1S C2S 1.373(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.482(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.393(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.387(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 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
C2 C1 C8 104.64(17) . . ?
C2 C1 Si1 119.54(15) . . ?
C8 C1 Si1 130.92(15) . . ?
C2 C1 Zr1 72.64(11) . . ?
C8 C1 Zr1 77.74(11) . . ?
Si1 C1 Zr1 95.12(8) . . ?
C3 C2 C1 110.87(18) . . ?
C3 C2 C10 120.29(18) . . ?
C1 C2 C10 128.67(19) . . ?
C3 C2 Zr1 76.44(12) . . ?
C1 C2 Zr1 73.55(11) . . ?
C10 C2 Zr1 120.96(14) . . ?
C2 C3 C9 107.57(18) . . ?
C2 C3 C11 123.0(2) . . ?
C9 C3 C11 128.7(2) . . ?
C2 C3 Zr1 70.98(11) . . ?
C9 C3 Zr1 76.32(11) . . ?
C11 C3 Zr1 125.65(15) . . ?
C5 C4 C9 118.4(2) . . ?
C5 C4 C12 122.7(2) . . ?
C9 C4 C12 118.9(2) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 C13 121.2(2) . . ?
C6 C5 C13 117.6(2) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 C14 119.5(2) . . ?
C5 C6 C14 118.6(2) . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 C15 120.5(2) . . ?
C8 C7 C15 119.97(19) . . ?
C7 C8 C9 118.37(18) . . ?
C7 C8 C1 131.90(19) . . ?
C9 C8 C1 109.25(18) . . ?
C7 C8 Zr1 129.05(13) . . ?
C9 C8 Zr1 74.30(11) . . ?
C1 C8 Zr1 69.19(11) . . ?
C4 C9 C3 131.2(2) . . ?
C4 C9 C8 121.2(2) . . ?
C3 C9 C8 107.49(18) . . ?
C4 C9 Zr1 123.58(14) . . ?
C3 C9 Zr1 71.43(11) . . ?
C8 C9 Zr1 73.64(11) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C18 C30 104.96(16) . . ?
C19 C18 Si1 129.49(14) . . ?
C30 C18 Si1 124.68(14) . . ?
C19 C18 Zr1 80.76(11) . . ?
C30 C18 Zr1 77.77(11) . . ?
Si1 C18 Zr1 99.62(8) . . ?
C20 C19 C24 118.74(18) . . ?
C20 C19 C18 131.49(18) . . ?
C24 C19 C18 109.74(16) . . ?
C20 C19 Zr1 116.68(13) . . ?
C24 C19 Zr1 83.87(11) . . ?
C18 C19 Zr1 65.65(10) . . ?
C21 C20 C19 120.59(18) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.09(18) . . ?
C20 C21 C31 122.61(19) . . ?
C22 C21 C31 118.29(18) . . ?
C23 C22 C21 122.27(19) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 118.67(19) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C19 120.60(18) . . ?
C23 C24 C25 131.33(18) . . ?
C19 C24 C25 108.06(17) . . ?
C23 C24 Zr1 125.83(13) . . ?
C19 C24 Zr1 65.93(10) . . ?
C25 C24 Zr1 73.97(11) . . ?
C26 C25 C30 120.63(18) . . ?
C26 C25 C24 131.85(18) . . ?
C30 C25 C24 107.50(17) . . ?
C26 C25 Zr1 124.87(13) . . ?
C30 C25 Zr1 64.28(10) . . ?
C24 C25 Zr1 76.42(11) . . ?
C27 C26 C25 118.96(19) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 122.05(19) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 119.42(18) . . ?
C29 C28 C35 122.19(19) . . ?
C27 C28 C35 118.30(18) . . ?
C28 C29 C30 120.33(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 118.42(17) . . ?
C29 C30 C18 131.72(18) . . ?
C25 C30 C18 109.72(17) . . ?
C29 C30 Zr1 111.68(13) . . ?
C25 C30 Zr1 84.96(11) . . ?
C18 C30 Zr1 67.86(10) . . ?
C32 C31 C21 112.47(18) . . ?
C32 C31 C34 108.3(2) . . ?
C21 C31 C34 109.85(18) . . ?
C32 C31 C33 108.39(19) . . ?
C21 C31 C33 108.17(18) . . ?
C34 C31 C33 109.65(19) . . ?
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 . . ?
C37 C35 C36 108.3(3) . . ?
C37 C35 C38 109.3(3) . . ?
C36 C35 C38 107.9(2) . . ?
C37 C35 C28 108.0(2) . . ?
C36 C35 C28 112.8(2) . . ?
C38 C35 C28 110.5(2) . . ?
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 . . ?
C39 C16 Si1 111.47(15) . . ?
C39 C16 H16A 109.3 . . ?
Si1 C16 H16A 109.3 . . ?
C39 C16 H16B 109.3 . . ?
Si1 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C40 C17 Si1 109.85(15) . . ?
C40 C17 H17A 109.7 . . ?
Si1 C17 H17A 109.7 . . ?
C40 C17 H17B 109.7 . . ?
Si1 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C16 C39 H39A 109.5 . . ?
C16 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C40 H40A 109.5 . . ?
C17 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C17 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 Si1 C16 117.65(9) . . ?
C18 Si1 C17 108.29(9) . . ?
C16 Si1 C17 101.28(10) . . ?
C18 Si1 C1 95.42(8) . . ?
C16 Si1 C1 112.46(9) . . ?
C17 Si1 C1 122.79(9) . . ?
C18 Zr1 Cl2 123.95(5) . . ?
C18 Zr1 Cl1 120.56(5) . . ?
Cl2 Zr1 Cl1 96.156(19) . . ?
C18 Zr1 C2 87.72(7) . . ?
Cl2 Zr1 C2 134.64(5) . . ?
Cl1 Zr1 C2 92.55(5) . . ?
C18 Zr1 C1 69.81(6) . . ?
Cl2 Zr1 C1 122.11(5) . . ?
Cl1 Zr1 C1 126.28(5) . . ?
C2 Zr1 C1 33.81(6) . . ?
C18 Zr1 C30 34.37(6) . . ?
Cl2 Zr1 C30 89.92(4) . . ?
Cl1 Zr1 C30 128.23(5) . . ?
C2 Zr1 C30 118.36(6) . . ?
C1 Zr1 C30 91.01(6) . . ?
C18 Zr1 C3 120.02(7) . . ?
Cl2 Zr1 C3 106.06(5) . . ?
Cl1 Zr1 C3 79.89(5) . . ?
C2 Zr1 C3 32.58(7) . . ?
C1 Zr1 C3 55.65(6) . . ?
C30 Zr1 C3 146.64(6) . . ?
C18 Zr1 C19 33.58(6) . . ?
Cl2 Zr1 C19 132.16(4) . . ?
Cl1 Zr1 C19 87.16(4) . . ?
C2 Zr1 C19 92.60(6) . . ?
C1 Zr1 C19 91.65(6) . . ?
C30 Zr1 C19 53.62(6) . . ?
C3 Zr1 C19 121.43(6) . . ?
C18 Zr1 C8 93.06(6) . . ?
Cl2 Zr1 C8 89.80(5) . . ?
Cl1 Zr1 C8 132.61(5) . . ?
C2 Zr1 C8 53.60(6) . . ?
C1 Zr1 C8 33.07(6) . . ?
C30 Zr1 C8 98.64(6) . . ?
C3 Zr1 C8 53.48(6) . . ?
C19 Zr1 C8 122.00(6) . . ?
C18 Zr1 C9 123.44(6) . . ?
Cl2 Zr1 C9 81.12(5) . . ?
Cl1 Zr1 C9 102.64(5) . . ?
C2 Zr1 C9 53.56(7) . . ?
C1 Zr1 C9 55.04(6) . . ?
C30 Zr1 C9 129.05(6) . . ?
C3 Zr1 C9 32.26(7) . . ?
C19 Zr1 C9 144.63(6) . . ?
C8 Zr1 C9 32.07(6) . . ?
C18 Zr1 C25 53.60(6) . . ?
Cl2 Zr1 C25 81.73(4) . . ?
Cl1 Zr1 C25 99.48(4) . . ?
C2 Zr1 C25 140.26(6) . . ?
C1 Zr1 C25 120.46(6) . . ?
C30 Zr1 C25 30.76(6) . . ?
C3 Zr1 C25 172.22(6) . . ?
C19 Zr1 C25 50.83(6) . . ?
C8 Zr1 C25 127.88(6) . . ?
C9 Zr1 C25 153.25(6) . . ?
C18 Zr1 C24 52.94(6) . . ?
Cl2 Zr1 C24 104.01(4) . . ?
Cl1 Zr1 C24 77.94(4) . . ?
C2 Zr1 C24 121.34(6) . . ?
C1 Zr1 C24 120.40(6) . . ?
C30 Zr1 C24 50.88(6) . . ?
C3 Zr1 C24 144.18(6) . . ?
C19 Zr1 C24 30.21(6) . . ?
C8 Zr1 C24 145.50(6) . . ?
C9 Zr1 C24 174.79(6) . . ?
C25 Zr1 C24 29.61(6) . . ?
C2A C1A C8A 104.33(17) . . ?
C2A C1A Si1A 119.67(15) . . ?
C8A C1A Si1A 130.72(15) . . ?
C2A C1A Zr2 73.79(11) . . ?
C8A C1A Zr2 76.26(11) . . ?
Si1A C1A Zr2 94.76(8) . . ?
C3A C2A C1A 111.13(18) . . ?
C3A C2A C10A 120.99(19) . . ?
C1A C2A C10A 127.55(19) . . ?
C3A C2A Zr2 75.94(12) . . ?
C1A C2A Zr2 72.67(11) . . ?
C10A C2A Zr2 123.89(14) . . ?
C2A C3A C9A 107.62(18) . . ?
C2A C3A C11A 123.0(2) . . ?
C9A C3A C11A 128.6(2) . . ?
C2A C3A Zr2 71.82(11) . . ?
C9A C3A Zr2 74.57(11) . . ?
C11A C3A Zr2 126.95(14) . . ?
C5A C4A C9A 118.1(2) . . ?
C5A C4A C12A 122.5(2) . . ?
C9A C4A C12A 119.3(2) . . ?
C4A C5A C6A 121.2(2) . . ?
C4A C5A C13A 120.7(2) . . ?
C6A C5A C13A 118.1(2) . . ?
C7A C6A C5A 121.8(2) . . ?
C7A C6A C14A 119.8(2) . . ?
C5A C6A C14A 118.4(2) . . ?
C6A C7A C8A 119.0(2) . . ?
C6A C7A C15A 120.3(2) . . ?
C8A C7A C15A 120.09(19) . . ?
C7A C8A C9A 117.95(19) . . ?
C7A C8A C1A 132.52(19) . . ?
C9A C8A C1A 109.24(18) . . ?
C7A C8A Zr2 126.73(13) . . ?
C9A C8A Zr2 74.10(11) . . ?
C1A C8A Zr2 70.28(11) . . ?
C4A C9A C3A 130.8(2) . . ?
C4A C9A C8A 121.6(2) . . ?
C3A C9A C8A 107.48(18) . . ?
C4A C9A Zr2 120.84(13) . . ?
C3A C9A Zr2 73.04(11) . . ?
C8A C9A Zr2 73.49(11) . . ?
C2A C10A H10D 109.5 . . ?
C2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C3A C11A H11D 109.5 . . ?
C3A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C3A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C4A C12A H12D 109.5 . . ?
C4A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C4A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C5A C13A H13D 109.5 . . ?
C5A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C5A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C6A C14A H14D 109.5 . . ?
C6A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C6A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C7A C15A H15D 109.5 . . ?
C7A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C7A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C19A C18A C30A 104.92(17) . . ?
C19A C18A Si1A 129.27(15) . . ?
C30A C18A Si1A 124.50(15) . . ?
C19A C18A Zr2 78.52(11) . . ?
C30A C18A Zr2 78.63(11) . . ?
Si1A C18A Zr2 99.04(8) . . ?
C20A C19A C24A 117.97(19) . . ?
C20A C19A C18A 132.12(19) . . ?
C24A C19A C18A 109.86(17) . . ?
C20A C19A Zr2 115.52(13) . . ?
C24A C19A Zr2 82.81(12) . . ?
C18A C19A Zr2 67.43(11) . . ?
C21A C20A C19A 120.83(19) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C20A C21A C22A 119.1(2) . . ?
C20A C21A C31A 122.3(2) . . ?
C22A C21A C31A 118.5(2) . . ?
C23A C22A C21A 122.2(2) . . ?
C23A C22A H22A 118.9 . . ?
C21A C22A H22A 118.9 . . ?
C22A C23A C24A 118.7(2) . . ?
C22A C23A H23A 120.6 . . ?
C24A C23A H23A 120.6 . . ?
C23A C24A C19A 121.00(19) . . ?
C23A C24A C25A 131.31(19) . . ?
C19A C24A C25A 107.65(18) . . ?
C23A C24A Zr2 124.89(14) . . ?
C19A C24A Zr2 66.29(11) . . ?
C25A C24A Zr2 75.26(11) . . ?
C26A C25A C30A 120.53(19) . . ?
C26A C25A C24A 131.6(2) . . ?
C30A C25A C24A 107.89(18) . . ?
C26A C25A Zr2 124.87(14) . . ?
C30A C25A Zr2 66.13(11) . . ?
C24A C25A Zr2 74.58(11) . . ?
C27A C26A C25A 118.6(2) . . ?
C27A C26A H26A 120.7 . . ?
C25A C26A H26A 120.7 . . ?
C26A C27A C28A 122.7(2) . . ?
C26A C27A H27A 118.7 . . ?
C28A C27A H27A 118.7 . . ?
C29A C28A C27A 118.9(2) . . ?
C29A C28A C35A 122.1(2) . . ?
C27A C28A C35A 119.0(2) . . ?
C28A C29A C30A 120.6(2) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C29A C30A C25A 118.62(18) . . ?
C29A C30A C18A 131.68(19) . . ?
C25A C30A C18A 109.65(18) . . ?
C29A C30A Zr2 115.26(14) . . ?
C25A C30A Zr2 83.06(12) . . ?
C18A C30A Zr2 67.28(10) . . ?
C33A C31A C34A 107.7(3) . . ?
C33A C31A C32A 108.1(2) . . ?
C34A C31A C32A 109.4(3) . . ?
C33A C31A C21A 112.8(2) . . ?
C34A C31A C21A 111.0(2) . . ?
C32A C31A C21A 107.7(2) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C37A C35A C36A 108.8(3) . . ?
C37A C35A C38A 109.3(3) . . ?
C36A C35A C38A 107.7(3) . . ?
C37A C35A C28A 108.5(2) . . ?
C36A C35A C28A 112.5(2) . . ?
C38A C35A C28A 110.0(2) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C39A C16A Si1A 114.61(17) . . ?
C39A C16A H16C 108.6 . . ?
Si1A C16A H16C 108.6 . . ?
C39A C16A H16D 108.6 . . ?
Si1A C16A H16D 108.6 . . ?
H16C C16A H16D 107.6 . . ?
C40A C17A Si1A 111.87(16) . . ?
C40A C17A H17C 109.2 . . ?
Si1A C17A H17C 109.2 . . ?
C40A C17A H17D 109.2 . . ?
Si1A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
C16A C39A H39D 109.5 . . ?
C16A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C16A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C17A C40A H40D 109.5 . . ?
C17A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C17A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C18A Si1A C16A 113.79(10) . . ?
C18A Si1A C17A 109.70(9) . . ?
C16A Si1A C17A 102.11(10) . . ?
C18A Si1A C1A 95.95(9) . . ?
C16A Si1A C1A 115.20(10) . . ?
C17A Si1A C1A 120.51(10) . . ?
C18A Zr2 Cl2A 122.07(5) . . ?
C18A Zr2 Cl1A 122.94(5) . . ?
Cl2A Zr2 Cl1A 95.69(2) . . ?
C18A Zr2 C1A 70.22(7) . . ?
Cl2A Zr2 C1A 122.15(5) . . ?
Cl1A Zr2 C1A 125.98(5) . . ?
C18A Zr2 C2A 88.06(7) . . ?
Cl2A Zr2 C2A 135.57(5) . . ?
Cl1A Zr2 C2A 92.45(5) . . ?
C1A Zr2 C2A 33.54(6) . . ?
C18A Zr2 C19A 34.05(7) . . ?
Cl2A Zr2 C19A 130.60(5) . . ?
Cl1A Zr2 C19A 89.07(5) . . ?
C1A Zr2 C19A 92.27(6) . . ?
C2A Zr2 C19A 93.04(7) . . ?
C18A Zr2 C30A 34.09(6) . . ?
Cl2A Zr2 C30A 88.28(5) . . ?
Cl1A Zr2 C30A 130.27(5) . . ?
C1A Zr2 C30A 91.11(6) . . ?
C2A Zr2 C30A 118.30(6) . . ?
C19A Zr2 C30A 53.89(6) . . ?
C18A Zr2 C3A 120.09(7) . . ?
Cl2A Zr2 C3A 107.87(5) . . ?
Cl1A Zr2 C3A 78.33(5) . . ?
C1A Zr2 C3A 55.45(6) . . ?
C2A Zr2 C3A 32.24(7) . . ?
C19A Zr2 C3A 121.19(7) . . ?
C30A Zr2 C3A 146.55(6) . . ?
C18A Zr2 C8A 93.65(7) . . ?
Cl2A Zr2 C8A 89.68(5) . . ?
Cl1A Zr2 C8A 130.68(5) . . ?
C1A Zr2 C8A 33.46(6) . . ?
C2A Zr2 C8A 53.64(6) . . ?
C19A Zr2 C8A 123.01(6) . . ?
C30A Zr2 C8A 98.79(6) . . ?
C3A Zr2 C8A 53.64(6) . . ?
C18A Zr2 C9A 124.31(7) . . ?
Cl2A Zr2 C9A 82.00(5) . . ?
Cl1A Zr2 C9A 99.95(5) . . ?
C1A Zr2 C9A 55.49(6) . . ?
C2A Zr2 C9A 53.58(7) . . ?
C19A Zr2 C9A 145.42(6) . . ?
C30A Zr2 C9A 129.60(7) . . ?
C3A Zr2 C9A 32.40(7) . . ?
C8A Zr2 C9A 32.41(6) . . ?
C18A Zr2 C24A 53.90(6) . . ?
Cl2A Zr2 C24A 102.02(4) . . ?
Cl1A Zr2 C24A 79.34(4) . . ?
C1A Zr2 C24A 121.73(6) . . ?
C2A Zr2 C24A 122.40(6) . . ?
C19A Zr2 C24A 30.91(6) . . ?
C30A Zr2 C24A 51.56(6) . . ?
C3A Zr2 C24A 144.08(7) . . ?
C8A Zr2 C24A 146.94(6) . . ?
C9A Zr2 C24A 175.95(6) . . ?
C18A Zr2 C25A 53.75(6) . . ?
Cl2A Zr2 C25A 79.59(4) . . ?
Cl1A Zr2 C25A 101.37(5) . . ?
C1A Zr2 C25A 120.82(6) . . ?
C2A Zr2 C25A 140.92(6) . . ?
C19A Zr2 C25A 51.41(6) . . ?
C30A Zr2 C25A 30.81(6) . . ?
C3A Zr2 C25A 172.54(6) . . ?
C8A Zr2 C25A 127.74(6) . . ?
C9A Zr2 C25A 153.00(6) . . ?
C24A Zr2 C25A 30.15(6) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 121.0(7) . . ?
C1S C2S H2S1 107.1 . . ?
C3S C2S H2S1 107.1 . . ?
C1S C2S H2S2 107.1 . . ?
C3S C2S H2S2 107.1 . . ?
H2S1 C2S H2S2 106.8 . . ?
C4S C3S C2S 121.4(8) . . ?
C4S C3S H3S1 107.0 . . ?
C2S C3S H3S1 107.0 . . ?
C4S C3S H3S2 107.0 . . ?
C2S C3S H3S2 107.0 . . ?
H3S1 C3S H3S2 106.7 . . ?
C5S C4S C3S 124.4(8) . . ?
C5S C4S H4S1 106.2 . . ?
C3S C4S H4S1 106.2 . . ?
C5S C4S H4S2 106.2 . . ?
C3S C4S H4S2 106.2 . . ?
H4S1 C4S H4S2 106.4 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 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
C8 C1 C2 C3 -3.8(2) . . . . ?
Si1 C1 C2 C3 154.02(14) . . . . ?
Zr1 C1 C2 C3 68.02(14) . . . . ?
C8 C1 C2 C10 171.4(2) . . . . ?
Si1 C1 C2 C10 -30.8(3) . . . . ?
Zr1 C1 C2 C10 -116.8(2) . . . . ?
C8 C1 C2 Zr1 -71.84(13) . . . . ?
Si1 C1 C2 Zr1 86.00(12) . . . . ?
C1 C2 C3 C9 2.0(2) . . . . ?
C10 C2 C3 C9 -173.66(18) . . . . ?
Zr1 C2 C3 C9 68.19(14) . . . . ?
C1 C2 C3 C11 173.07(19) . . . . ?
C10 C2 C3 C11 -2.6(3) . . . . ?
Zr1 C2 C3 C11 -120.7(2) . . . . ?
C1 C2 C3 Zr1 -66.19(14) . . . . ?
C10 C2 C3 Zr1 118.16(19) . . . . ?
C9 C4 C5 C6 2.0(3) . . . . ?
C12 C4 C5 C6 -177.6(2) . . . . ?
C9 C4 C5 C13 177.8(2) . . . . ?
C12 C4 C5 C13 -1.7(3) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C13 C5 C6 C7 -177.2(2) . . . . ?
C4 C5 C6 C14 175.6(2) . . . . ?
C13 C5 C6 C14 -0.4(3) . . . . ?
C5 C6 C7 C8 -3.5(3) . . . . ?
C14 C6 C7 C8 179.7(2) . . . . ?
C5 C6 C7 C15 166.5(2) . . . . ?
C14 C6 C7 C15 -10.2(3) . . . . ?
C6 C7 C8 C9 7.2(3) . . . . ?
C15 C7 C8 C9 -162.89(18) . . . . ?
C6 C7 C8 C1 178.3(2) . . . . ?
C15 C7 C8 C1 8.2(3) . . . . ?
C6 C7 C8 Zr1 -85.2(2) . . . . ?
C15 C7 C8 Zr1 104.7(2) . . . . ?
C2 C1 C8 C7 -167.5(2) . . . . ?
Si1 C1 C8 C7 38.2(3) . . . . ?
Zr1 C1 C8 C7 124.4(2) . . . . ?
C2 C1 C8 C9 4.2(2) . . . . ?
Si1 C1 C8 C9 -150.05(16) . . . . ?
Zr1 C1 C8 C9 -63.93(14) . . . . ?
C2 C1 C8 Zr1 68.14(12) . . . . ?
Si1 C1 C8 Zr1 -86.12(16) . . . . ?
C5 C4 C9 C3 -173.5(2) . . . . ?
C12 C4 C9 C3 6.1(3) . . . . ?
C5 C4 C9 C8 2.0(3) . . . . ?
C12 C4 C9 C8 -178.5(2) . . . . ?
C5 C4 C9 Zr1 92.3(2) . . . . ?
C12 C4 C9 Zr1 -88.1(2) . . . . ?
C2 C3 C9 C4 176.6(2) . . . . ?
C11 C3 C9 C4 6.2(4) . . . . ?
Zr1 C3 C9 C4 -118.8(2) . . . . ?
C2 C3 C9 C8 0.7(2) . . . . ?
C11 C3 C9 C8 -169.7(2) . . . . ?
Zr1 C3 C9 C8 65.32(13) . . . . ?
C2 C3 C9 Zr1 -64.60(14) . . . . ?
C11 C3 C9 Zr1 125.0(2) . . . . ?
C7 C8 C9 C4 -6.6(3) . . . . ?
C1 C8 C9 C4 -179.55(18) . . . . ?
Zr1 C8 C9 C4 119.74(18) . . . . ?
C7 C8 C9 C3 169.84(17) . . . . ?
C1 C8 C9 C3 -3.1(2) . . . . ?
Zr1 C8 C9 C3 -63.86(13) . . . . ?
C7 C8 C9 Zr1 -126.30(17) . . . . ?
C1 C8 C9 Zr1 60.72(13) . . . . ?
C30 C18 C19 C20 179.5(2) . . . . ?
Si1 C18 C19 C20 10.0(3) . . . . ?
Zr1 C18 C19 C20 104.9(2) . . . . ?
C30 C18 C19 C24 1.3(2) . . . . ?
Si1 C18 C19 C24 -168.22(14) . . . . ?
Zr1 C18 C19 C24 -73.32(14) . . . . ?
C30 C18 C19 Zr1 74.60(12) . . . . ?
Si1 C18 C19 Zr1 -94.90(16) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C18 C19 C20 C21 -177.98(19) . . . . ?
Zr1 C19 C20 C21 -97.85(19) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C19 C20 C21 C31 177.46(18) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C31 C21 C22 C23 -177.77(19) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C19 -1.9(3) . . . . ?
C22 C23 C24 C25 179.5(2) . . . . ?
C22 C23 C24 Zr1 79.1(2) . . . . ?
C20 C19 C24 C23 1.6(3) . . . . ?
C18 C19 C24 C23 -179.90(17) . . . . ?
Zr1 C19 C24 C23 118.73(17) . . . . ?
C20 C19 C24 C25 -179.51(17) . . . . ?
C18 C19 C24 C25 -1.0(2) . . . . ?
Zr1 C19 C24 C25 -62.37(14) . . . . ?
C20 C19 C24 Zr1 -117.14(17) . . . . ?
C18 C19 C24 Zr1 61.37(13) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C19 C24 C25 C26 -177.7(2) . . . . ?
Zr1 C24 C25 C26 125.0(2) . . . . ?
C23 C24 C25 C30 179.0(2) . . . . ?
C19 C24 C25 C30 0.3(2) . . . . ?
Zr1 C24 C25 C30 -57.03(13) . . . . ?
C23 C24 C25 Zr1 -124.0(2) . . . . ?
C19 C24 C25 Zr1 57.31(13) . . . . ?
C30 C25 C26 C27 3.3(3) . . . . ?
C24 C25 C26 C27 -178.9(2) . . . . ?
Zr1 C25 C26 C27 -75.1(2) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C26 C27 C28 C29 -2.7(3) . . . . ?
C26 C27 C28 C35 174.0(2) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C35 C28 C29 C30 -175.63(19) . . . . ?
C28 C29 C30 C25 2.8(3) . . . . ?
C28 C29 C30 C18 178.1(2) . . . . ?
C28 C29 C30 Zr1 98.95(19) . . . . ?
C26 C25 C30 C29 -4.9(3) . . . . ?
C24 C25 C30 C29 176.80(17) . . . . ?
Zr1 C25 C30 C29 111.96(18) . . . . ?
C26 C25 C30 C18 178.80(17) . . . . ?
C24 C25 C30 C18 0.5(2) . . . . ?
Zr1 C25 C30 C18 -64.31(13) . . . . ?
C26 C25 C30 Zr1 -116.89(17) . . . . ?
C24 C25 C30 Zr1 64.84(14) . . . . ?
C19 C18 C30 C29 -176.7(2) . . . . ?
Si1 C18 C30 C29 -6.5(3) . . . . ?
Zr1 C18 C30 C29 -99.9(2) . . . . ?
C19 C18 C30 C25 -1.1(2) . . . . ?
Si1 C18 C30 C25 169.05(14) . . . . ?
Zr1 C18 C30 C25 75.72(14) . . . . ?
C19 C18 C30 Zr1 -76.83(12) . . . . ?
Si1 C18 C30 Zr1 93.33(14) . . . . ?
C20 C21 C31 C32 -0.1(3) . . . . ?
C22 C21 C31 C32 178.95(19) . . . . ?
C20 C21 C31 C34 120.6(2) . . . . ?
C22 C21 C31 C34 -60.4(3) . . . . ?
C20 C21 C31 C33 -119.7(2) . . . . ?
C22 C21 C31 C33 59.3(2) . . . . ?
C29 C28 C35 C37 109.0(3) . . . . ?
C27 C28 C35 C37 -67.6(3) . . . . ?
C29 C28 C35 C36 -10.7(3) . . . . ?
C27 C28 C35 C36 172.8(2) . . . . ?
C29 C28 C35 C38 -131.5(3) . . . . ?
C27 C28 C35 C38 52.0(3) . . . . ?
C19 C18 Si1 C16 -34.4(2) . . . . ?
C30 C18 Si1 C16 157.92(16) . . . . ?
Zr1 C18 Si1 C16 -120.36(9) . . . . ?
C19 C18 Si1 C17 -148.39(17) . . . . ?
C30 C18 Si1 C17 43.98(19) . . . . ?
Zr1 C18 Si1 C17 125.70(9) . . . . ?
C19 C18 Si1 C1 84.43(18) . . . . ?
C30 C18 Si1 C1 -83.21(17) . . . . ?
Zr1 C18 Si1 C1 -1.48(9) . . . . ?
C39 C16 Si1 C18 160.83(15) . . . . ?
C39 C16 Si1 C17 -81.41(17) . . . . ?
C39 C16 Si1 C1 51.44(18) . . . . ?
C40 C17 Si1 C18 49.62(17) . . . . ?
C40 C17 Si1 C16 -74.74(16) . . . . ?
C40 C17 Si1 C1 158.97(14) . . . . ?
C8A C1A C2A C3A -3.9(2) . . . . ?
Si1A C1A C2A C3A 153.04(15) . . . . ?
Zr2 C1A C2A C3A 66.83(15) . . . . ?
C8A C1A C2A C10A 169.5(2) . . . . ?
Si1A C1A C2A C10A -33.6(3) . . . . ?
Zr2 C1A C2A C10A -119.8(2) . . . . ?
C8A C1A C2A Zr2 -70.76(13) . . . . ?
Si1A C1A C2A Zr2 86.21(12) . . . . ?
C1A C2A C3A C9A 1.8(2) . . . . ?
C10A C2A C3A C9A -172.13(18) . . . . ?
Zr2 C2A C3A C9A 66.54(14) . . . . ?
C1A C2A C3A C11A 172.45(19) . . . . ?
C10A C2A C3A C11A -1.4(3) . . . . ?
Zr2 C2A C3A C11A -122.8(2) . . . . ?
C1A C2A C3A Zr2 -64.78(14) . . . . ?
C10A C2A C3A Zr2 121.34(19) . . . . ?
C9A C4A C5A C6A 0.2(3) . . . . ?
C12A C4A C5A C6A 176.1(2) . . . . ?
C9A C4A C5A C13A 177.4(2) . . . . ?
C12A C4A C5A C13A -6.7(3) . . . . ?
C4A C5A C6A C7A 0.1(3) . . . . ?
C13A C5A C6A C7A -177.3(2) . . . . ?
C4A C5A C6A C14A 179.0(2) . . . . ?
C13A C5A C6A C14A 1.6(3) . . . . ?
C5A C6A C7A C8A -3.8(3) . . . . ?
C14A C6A C7A C8A 177.26(19) . . . . ?
C5A C6A C7A C15A 166.8(2) . . . . ?
C14A C6A C7A C15A -12.1(3) . . . . ?
C6A C7A C8A C9A 7.1(3) . . . . ?
C15A C7A C8A C9A -163.50(18) . . . . ?
C6A C7A C8A C1A -179.9(2) . . . . ?
C15A C7A C8A C1A 9.5(3) . . . . ?
C6A C7A C8A Zr2 -83.4(2) . . . . ?
C15A C7A C8A Zr2 106.0(2) . . . . ?
C2A C1A C8A C7A -168.8(2) . . . . ?
Si1A C1A C8A C7A 37.8(3) . . . . ?
Zr2 C1A C8A C7A 122.2(2) . . . . ?
C2A C1A C8A C9A 4.6(2) . . . . ?
Si1A C1A C8A C9A -148.71(16) . . . . ?
Zr2 C1A C8A C9A -64.32(14) . . . . ?
C2A C1A C8A Zr2 68.96(13) . . . . ?
Si1A C1A C8A Zr2 -84.39(16) . . . . ?
C5A C4A C9A C3A -173.9(2) . . . . ?
C12A C4A C9A C3A 10.1(3) . . . . ?
C5A C4A C9A C8A 3.5(3) . . . . ?
C12A C4A C9A C8A -172.57(19) . . . . ?
C5A C4A C9A Zr2 92.3(2) . . . . ?
C12A C4A C9A Zr2 -83.8(2) . . . . ?
C2A C3A C9A C4A 178.9(2) . . . . ?
C11A C3A C9A C4A 8.9(4) . . . . ?
Zr2 C3A C9A C4A -116.4(2) . . . . ?
C2A C3A C9A C8A 1.2(2) . . . . ?
C11A C3A C9A C8A -168.8(2) . . . . ?
Zr2 C3A C9A C8A 65.95(13) . . . . ?
C2A C3A C9A Zr2 -64.70(14) . . . . ?
C11A C3A C9A Zr2 125.3(2) . . . . ?
C7A C8A C9A C4A -7.1(3) . . . . ?
C1A C8A C9A C4A 178.35(18) . . . . ?
Zr2 C8A C9A C4A 116.44(18) . . . . ?
C7A C8A C9A C3A 170.80(17) . . . . ?
C1A C8A C9A C3A -3.7(2) . . . . ?
Zr2 C8A C9A C3A -65.65(14) . . . . ?
C7A C8A C9A Zr2 -123.56(17) . . . . ?
C1A C8A C9A Zr2 61.91(13) . . . . ?
C30A C18A C19A C20A 179.5(2) . . . . ?
Si1A C18A C19A C20A 12.3(3) . . . . ?
Zr2 C18A C19A C20A 104.7(2) . . . . ?
C30A C18A C19A C24A 1.9(2) . . . . ?
Si1A C18A C19A C24A -165.24(15) . . . . ?
Zr2 C18A C19A C24A -72.89(14) . . . . ?
C30A C18A C19A Zr2 74.79(13) . . . . ?
Si1A C18A C19A Zr2 -92.36(16) . . . . ?
C24A C19A C20A C21A -0.1(3) . . . . ?
C18A C19A C20A C21A -177.5(2) . . . . ?
Zr2 C19A C20A C21A -95.7(2) . . . . ?
C19A C20A C21A C22A -2.2(3) . . . . ?
C19A C20A C21A C31A 174.9(2) . . . . ?
C20A C21A C22A C23A 2.3(3) . . . . ?
C31A C21A C22A C23A -174.9(2) . . . . ?
C21A C22A C23A C24A 0.1(3) . . . . ?
C22A C23A C24A C19A -2.6(3) . . . . ?
C22A C23A C24A C25A -179.8(2) . . . . ?
C22A C23A C24A Zr2 78.6(2) . . . . ?
C20A C19A C24A C23A 2.6(3) . . . . ?
C18A C19A C24A C23A -179.48(18) . . . . ?
Zr2 C19A C24A C23A 117.70(18) . . . . ?
C20A C19A C24A C25A -179.58(17) . . . . ?
C18A C19A C24A C25A -1.6(2) . . . . ?
Zr2 C19A C24A C25A -64.45(14) . . . . ?
C20A C19A C24A Zr2 -115.13(18) . . . . ?
C18A C19A C24A Zr2 62.82(13) . . . . ?
C23A C24A C25A C26A -0.6(4) . . . . ?
C19A C24A C25A C26A -178.1(2) . . . . ?
Zr2 C24A C25A C26A 123.2(2) . . . . ?
C23A C24A C25A C30A 178.2(2) . . . . ?
C19A C24A C25A C30A 0.7(2) . . . . ?
Zr2 C24A C25A C30A -57.99(14) . . . . ?
C23A C24A C25A Zr2 -123.8(2) . . . . ?
C19A C24A C25A Zr2 58.66(13) . . . . ?
C30A C25A C26A C27A 1.5(3) . . . . ?
C24A C25A C26A C27A -179.9(2) . . . . ?
Zr2 C25A C26A C27A -79.2(2) . . . . ?
C25A C26A C27A C28A 0.3(3) . . . . ?
C26A C27A C28A C29A -0.8(3) . . . . ?
C26A C27A C28A C35A 177.5(2) . . . . ?
C27A C28A C29A C30A -0.4(3) . . . . ?
C35A C28A C29A C30A -178.7(2) . . . . ?
C28A C29A C30A C25A 2.1(3) . . . . ?
C28A C29A C30A C18A 179.4(2) . . . . ?
C28A C29A C30A Zr2 98.2(2) . . . . ?
C26A C25A C30A C29A -2.7(3) . . . . ?
C24A C25A C30A C29A 178.41(18) . . . . ?
Zr2 C25A C30A C29A 115.04(18) . . . . ?
C26A C25A C30A C18A 179.46(18) . . . . ?
C24A C25A C30A C18A 0.5(2) . . . . ?
Zr2 C25A C30A C18A -62.84(13) . . . . ?
C26A C25A C30A Zr2 -117.70(18) . . . . ?
C24A C25A C30A Zr2 63.37(14) . . . . ?
C19A C18A C30A C29A -179.0(2) . . . . ?
Si1A C18A C30A C29A -11.0(3) . . . . ?
Zr2 C18A C30A C29A -104.3(2) . . . . ?
C19A C18A C30A C25A -1.5(2) . . . . ?
Si1A C18A C30A C25A 166.46(14) . . . . ?
Zr2 C18A C30A C25A 73.23(14) . . . . ?
C19A C18A C30A Zr2 -74.71(13) . . . . ?
Si1A C18A C30A Zr2 93.23(14) . . . . ?
C20A C21A C31A C33A 5.5(3) . . . . ?
C22A C21A C31A C33A -177.4(2) . . . . ?
C20A C21A C31A C34A 126.6(3) . . . . ?
C22A C21A C31A C34A -56.3(3) . . . . ?
C20A C21A C31A C32A -113.7(3) . . . . ?
C22A C21A C31A C32A 63.4(3) . . . . ?
C29A C28A C35A C37A 116.5(3) . . . . ?
C27A C28A C35A C37A -61.8(3) . . . . ?
C29A C28A C35A C36A -4.0(4) . . . . ?
C27A C28A C35A C36A 177.8(3) . . . . ?
C29A C28A C35A C38A -124.0(3) . . . . ?
C27A C28A C35A C38A 57.7(3) . . . . ?
C19A C18A Si1A C16A -39.7(2) . . . . ?
C30A C18A Si1A C16A 155.42(16) . . . . ?
Zr2 C18A Si1A C16A -122.21(9) . . . . ?
C19A C18A Si1A C17A -153.37(18) . . . . ?
C30A C18A Si1A C17A 41.75(19) . . . . ?
Zr2 C18A Si1A C17A 124.12(9) . . . . ?
C19A C18A Si1A C1A 81.22(19) . . . . ?
C30A C18A Si1A C1A -83.66(17) . . . . ?
Zr2 C18A Si1A C1A -1.30(9) . . . . ?
C39A C16A Si1A C18A 170.53(18) . . . . ?
C39A C16A Si1A C17A -71.3(2) . . . . ?
C39A C16A Si1A C1A 61.1(2) . . . . ?
C40A C17A Si1A C18A 54.39(19) . . . . ?
C40A C17A Si1A C16A -66.61(19) . . . . ?
C40A C17A Si1A C1A 164.20(16) . . . . ?
C1S C2S C3S C4S 72.8(15) . . . . ?
C2S C3S C4S C5S -171.0(9) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.061

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_010TAQA14-ZRT
_database_code_depnum_ccdc_archive 'CCDC 1849142'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H54 Cl2 Si Zr'
_chemical_formula_sum            'C44 H54 Cl2 Si Zr'
_chemical_formula_weight         773.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5809(3)
_cell_length_b                   13.3793(3)
_cell_length_c                   14.5519(5)
_cell_angle_alpha                94.719(2)
_cell_angle_beta                 106.544(3)
_cell_angle_gamma                94.233(2)
_cell_volume                     1957.84(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5242
_cell_measurement_theta_min      3.3300
_cell_measurement_theta_max      72.6710

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    4.060
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_T_min  0.90604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            13501
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.187
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7535
_reflns_number_gt                6022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+2.7849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         7535
_refine_ls_number_parameters     478
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1039(3) 0.6185(3) 0.4570(3) 0.0273(8) Uani 1 1 d . . . . .
C2 C 0.0741(4) 0.6954(3) 0.5217(3) 0.0289(8) Uani 1 1 d . . . . .
C3 C 0.0002(3) 0.7669(3) 0.4684(3) 0.0275(8) Uani 1 1 d . . . . .
C4 C -0.0895(3) 0.7817(3) 0.2846(3) 0.0284(8) Uani 1 1 d . . . . .
C5 C -0.1002(4) 0.7329(3) 0.1962(3) 0.0326(9) Uani 1 1 d . . . . .
C6 C -0.0500(4) 0.6366(3) 0.1872(3) 0.0322(8) Uani 1 1 d . . . . .
C7 C 0.0156(4) 0.5917(3) 0.2668(3) 0.0304(8) Uani 1 1 d . . . . .
C8 C 0.0384(3) 0.6439(3) 0.3605(3) 0.0282(8) Uani 1 1 d . . . . .
C9 C -0.0208(3) 0.7368(3) 0.3690(3) 0.0257(7) Uani 1 1 d . . . . .
C10 C 0.1065(4) 0.7040(3) 0.6304(3) 0.0389(10) Uani 1 1 d . . . . .
H10A H 0.1677 0.7645 0.6585 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1480 0.6443 0.6543 0.058 Uiso 1 1 calc R U . . .
H10C H 0.0248 0.7086 0.6488 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0596(4) 0.8480(3) 0.5155(3) 0.0356(9) Uani 1 1 d . . . . .
H11A H -0.0514 0.9107 0.4863 0.053 Uiso 1 1 calc R U . . .
H11B H -0.0128 0.8592 0.5847 0.053 Uiso 1 1 calc R U . . .
H11C H -0.1535 0.8269 0.5062 0.053 Uiso 1 1 calc R U . . .
C12 C -0.1374(4) 0.8834(3) 0.2983(3) 0.0385(9) Uani 1 1 d . . . . .
H12A H -0.0620 0.9323 0.3331 0.058 Uiso 1 1 calc R U . . .
H12B H -0.2012 0.8789 0.3356 0.058 Uiso 1 1 calc R U . . .
H12C H -0.1804 0.9052 0.2352 0.058 Uiso 1 1 calc R U . . .
C13 C -0.1681(5) 0.7767(3) 0.1032(3) 0.0434(10) Uani 1 1 d . . . . .
H13A H -0.2164 0.8326 0.1179 0.065 Uiso 1 1 calc R U . . .
H13B H -0.2302 0.7242 0.0586 0.065 Uiso 1 1 calc R U . . .
H13C H -0.1012 0.8013 0.0734 0.065 Uiso 1 1 calc R U . . .
C14 C -0.0717(5) 0.5820(4) 0.0875(3) 0.0485(11) Uani 1 1 d . . . . .
H14A H -0.0079 0.5320 0.0908 0.073 Uiso 1 1 calc R U . . .
H14B H -0.0592 0.6308 0.0434 0.073 Uiso 1 1 calc R U . . .
H14C H -0.1620 0.5481 0.0641 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0452(4) 0.4839(3) 0.2558(3) 0.0416(10) Uani 1 1 d . . . . .
H15A H -0.0296 0.4443 0.2076 0.062 Uiso 1 1 calc R U . . .
H15B H 0.0593 0.4561 0.3178 0.062 Uiso 1 1 calc R U . . .
H15C H 0.1252 0.4809 0.2350 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3812(3) 0.6494(3) 0.5029(3) 0.0233(7) Uani 1 1 d . . . . .
C19 C 0.4374(3) 0.7346(3) 0.5755(3) 0.0237(7) Uani 1 1 d . . . . .
C20 C 0.4383(4) 0.7532(3) 0.6730(3) 0.0284(8) Uani 1 1 d . . . . .
H20 H 0.3988 0.7028 0.7013 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4954(4) 0.8426(3) 0.7273(3) 0.0304(8) Uani 1 1 d . . . . .
C22 C 0.5580(4) 0.9170(3) 0.6838(3) 0.0296(8) Uani 1 1 d . . . . .
H22 H 0.5974 0.9790 0.7211 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5630(4) 0.9018(3) 0.5912(3) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.6074 0.9514 0.5651 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5008(3) 0.8107(3) 0.5347(3) 0.0240(7) Uani 1 1 d . . . . .
C25 C 0.4890(3) 0.7731(3) 0.4373(3) 0.0230(7) Uani 1 1 d . . . . .
C26 C 0.5376(3) 0.8145(3) 0.3665(3) 0.0265(7) Uani 1 1 d . . . . .
H26 H 0.5847 0.8799 0.3794 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5163(4) 0.7596(3) 0.2793(3) 0.0302(8) Uani 1 1 d . . . . .
H27 H 0.5498 0.7875 0.2320 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4448(4) 0.6610(3) 0.2568(3) 0.0293(8) Uani 1 1 d . . . . .
C29 C 0.3962(3) 0.6210(3) 0.3256(3) 0.0264(7) Uani 1 1 d . . . . .
H29 H 0.3470 0.5565 0.3111 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4181(3) 0.6744(3) 0.4176(3) 0.0231(7) Uani 1 1 d . . . . .
C31 C 0.4921(5) 0.8690(3) 0.8312(3) 0.0385(9) Uani 1 1 d . . . . .
C32 C 0.4042(6) 0.9547(4) 0.8310(4) 0.0610(15) Uani 1 1 d . . . . .
H32A H 0.4009 0.9733 0.8968 0.092 Uiso 1 1 calc R U . . .
H32B H 0.3145 0.9326 0.7891 0.092 Uiso 1 1 calc R U . . .
H32C H 0.4409 1.0132 0.8072 0.092 Uiso 1 1 calc R U . . .
C33 C 0.4345(6) 0.7792(4) 0.8704(3) 0.0589(14) Uani 1 1 d . . . . .
H33A H 0.4344 0.7988 0.9368 0.088 Uiso 1 1 calc R U . . .
H33B H 0.4887 0.7230 0.8695 0.088 Uiso 1 1 calc R U . . .
H33C H 0.3435 0.7582 0.8302 0.088 Uiso 1 1 calc R U . . .
C34 C 0.6321(5) 0.9023(5) 0.8974(3) 0.0597(14) Uani 1 1 d . . . . .
H34A H 0.6686 0.9623 0.8756 0.090 Uiso 1 1 calc R U . . .
H34B H 0.6886 0.8478 0.8954 0.090 Uiso 1 1 calc R U . . .
H34C H 0.6288 0.9181 0.9636 0.090 Uiso 1 1 calc R U . . .
C35 C 0.4237(4) 0.6053(3) 0.1564(3) 0.0369(9) Uani 1 1 d . . . . .
C36 C 0.3221(6) 0.6581(4) 0.0839(3) 0.0581(14) Uani 1 1 d . . . . .
H36A H 0.3091 0.6255 0.0186 0.087 Uiso 1 1 calc R U . . .
H36B H 0.3547 0.7292 0.0876 0.087 Uiso 1 1 calc R U . . .
H36C H 0.2376 0.6532 0.0992 0.087 Uiso 1 1 calc R U . . .
C37 C 0.3718(5) 0.4945(3) 0.1498(3) 0.0471(11) Uani 1 1 d . . . . .
H37A H 0.4305 0.4622 0.2013 0.071 Uiso 1 1 calc R U . . .
H37B H 0.3693 0.4603 0.0870 0.071 Uiso 1 1 calc R U . . .
H37C H 0.2823 0.4898 0.1570 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5546(5) 0.6092(4) 0.1302(4) 0.0607(15) Uani 1 1 d . . . . .
H38A H 0.6199 0.5767 0.1774 0.091 Uiso 1 1 calc R U . . .
H38B H 0.5880 0.6796 0.1307 0.091 Uiso 1 1 calc R U . . .
H38C H 0.5395 0.5737 0.0658 0.091 Uiso 1 1 calc R U . . .
C16 C 0.2698(4) 0.5012(3) 0.6262(3) 0.0392(10) Uani 1 1 d . . . . .
H16A H 0.3433 0.4591 0.6426 0.059 Uiso 1 1 calc R U . . .
H16B H 0.1873 0.4619 0.6252 0.059 Uiso 1 1 calc R U . . .
H16C H 0.2872 0.5599 0.6746 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2751(4) 0.4248(3) 0.4361(3) 0.0389(10) Uani 1 1 d . . . . .
H17A H 0.2662 0.4357 0.3689 0.058 Uiso 1 1 calc R U . . .
H17B H 0.2073 0.3718 0.4382 0.058 Uiso 1 1 calc R U . . .
H17C H 0.3633 0.4043 0.4659 0.058 Uiso 1 1 calc R U . . .
Si1 Si 0.25325(10) 0.54477(7) 0.50372(8) 0.0282(2) Uani 1 1 d . . . . .
Cl1 Cl 0.24369(9) 0.93358(6) 0.54076(7) 0.03147(19) Uani 1 1 d . . . . .
Cl2 Cl 0.21556(9) 0.84310(7) 0.29342(7) 0.0314(2) Uani 1 1 d . . . . .
Zr1 Zr 0.23354(3) 0.77522(2) 0.44462(2) 0.02200(8) Uani 1 1 d . . . . .
C1S C 0.9760(11) 0.2310(5) 0.1003(6) 0.078(5) Uani 0.643(15) 1 d G U P A 1
H1S H 0.9593 0.2968 0.0829 0.094 Uiso 0.643(15) 1 calc R U P A 1
C2S C 1.0670(10) 0.2190(7) 0.1878(6) 0.084(4) Uani 0.643(15) 1 d G U P A 1
H2S H 1.1125 0.2765 0.2302 0.101 Uiso 0.643(15) 1 calc R U P A 1
C3S C 1.0913(8) 0.1228(8) 0.2132(5) 0.064(3) Uani 0.643(15) 1 d G U P A 1
H3S H 1.1535 0.1146 0.2730 0.077 Uiso 0.643(15) 1 calc R U P A 1
C4S C 1.0247(7) 0.0387(6) 0.1512(7) 0.068(3) Uani 0.643(15) 1 d G U P A 1
H4S H 1.0413 -0.0271 0.1685 0.082 Uiso 0.643(15) 1 calc R U P A 1
C5S C 0.9337(7) 0.0507(5) 0.0637(7) 0.089(5) Uani 0.643(15) 1 d G U P A 1
H5S H 0.8881 -0.0068 0.0213 0.107 Uiso 0.643(15) 1 calc R U P A 1
C6S C 0.9093(9) 0.1469(6) 0.0383(6) 0.088(4) Uani 0.643(15) 1 d G U P A 1
H6S H 0.8471 0.1552 -0.0215 0.105 Uiso 0.643(15) 1 calc R U P A 1
C1T C 0.9680(13) 0.2299(12) 0.0848(10) 0.074(8) Uani 0.357(15) 1 d G U P A 2
H1T H 0.9343 0.2768 0.0406 0.089 Uiso 0.357(15) 1 calc R U P A 2
C2T C 1.0894(13) 0.2539(7) 0.1549(12) 0.057(5) Uani 0.357(15) 1 d G U P A 2
H2T H 1.1386 0.3171 0.1586 0.068 Uiso 0.357(15) 1 calc R U P A 2
C3T C 1.1386(14) 0.1853(13) 0.2195(8) 0.057(4) Uani 0.357(15) 1 d G U P A 2
H3T H 1.2216 0.2017 0.2674 0.068 Uiso 0.357(15) 1 calc R U P A 2
C4T C 1.0665(19) 0.0927(12) 0.2141(13) 0.072(6) Uani 0.357(15) 1 d G U P A 2
H4T H 1.1002 0.0458 0.2583 0.086 Uiso 0.357(15) 1 calc R U P A 2
C5T C 0.9451(18) 0.0687(9) 0.1440(17) 0.095(7) Uani 0.357(15) 1 d G U P A 2
H5T H 0.8958 0.0055 0.1403 0.114 Uiso 0.357(15) 1 calc R U P A 2
C6T C 0.8959(13) 0.1373(14) 0.0794(12) 0.087(7) Uani 0.357(15) 1 d G U P A 2
H6T H 0.8129 0.1209 0.0314 0.105 Uiso 0.357(15) 1 calc R U P A 2


_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 1.451(6) . ?
C1 C8 1.458(5) . ?
C1 Si1 1.913(4) . ?
C1 Zr1 2.468(3) . ?
C2 C3 1.420(5) . ?
C2 C10 1.512(6) . ?
C2 Zr1 2.501(4) . ?
C3 C9 1.419(5) . ?
C3 C11 1.509(5) . ?
C3 Zr1 2.584(4) . ?
C4 C5 1.364(6) . ?
C4 C9 1.440(5) . ?
C4 C12 1.505(5) . ?
C5 C6 1.440(6) . ?
C5 C13 1.526(5) . ?
C6 C7 1.379(6) . ?
C6 C14 1.517(6) . ?
C7 C8 1.427(6) . ?
C7 C15 1.504(5) . ?
C8 C9 1.445(5) . ?
C8 Zr1 2.554(4) . ?
C9 Zr1 2.595(4) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C19 1.454(5) . ?
C18 C30 1.460(5) . ?
C18 Si1 1.877(3) . ?
C18 Zr1 2.422(3) . ?
C19 C20 1.417(5) . ?
C19 C24 1.437(5) . ?
C19 Zr1 2.565(3) . ?
C20 C21 1.374(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.440(5) . ?
C21 C31 1.535(5) . ?
C22 C23 1.363(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.432(5) . ?
C24 Zr1 2.744(4) . ?
C25 C26 1.409(5) . ?
C25 C30 1.435(5) . ?
C25 Zr1 2.737(3) . ?
C26 C27 1.364(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.435(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(5) . ?
C28 C35 1.532(5) . ?
C29 C30 1.413(5) . ?
C29 H29 0.9500 . ?
C30 Zr1 2.555(3) . ?
C31 C32 1.529(6) . ?
C31 C34 1.530(7) . ?
C31 C33 1.531(6) . ?
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 . ?
C35 C37 1.529(6) . ?
C35 C36 1.535(6) . ?
C35 C38 1.537(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C16 Si1 1.886(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.877(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cl1 Zr1 2.4189(9) . ?
Cl2 Zr1 2.4120(9) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T H1T 0.9500 . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9500 . ?
C6T H6T 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
C2 C1 C8 104.8(3) . . ?
C2 C1 Si1 119.3(3) . . ?
C8 C1 Si1 131.4(3) . . ?
C2 C1 Zr1 74.3(2) . . ?
C8 C1 Zr1 76.4(2) . . ?
Si1 C1 Zr1 95.90(14) . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 C10 120.6(4) . . ?
C1 C2 C10 129.1(3) . . ?
C3 C2 Zr1 77.1(2) . . ?
C1 C2 Zr1 71.8(2) . . ?
C10 C2 Zr1 120.0(3) . . ?
C9 C3 C2 108.0(3) . . ?
C9 C3 C11 129.3(3) . . ?
C2 C3 C11 122.0(4) . . ?
C9 C3 Zr1 74.5(2) . . ?
C2 C3 Zr1 70.6(2) . . ?
C11 C3 Zr1 127.8(3) . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C12 123.3(3) . . ?
C9 C4 C12 118.3(4) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 C13 121.6(4) . . ?
C6 C5 C13 117.4(4) . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 C14 119.0(4) . . ?
C5 C6 C14 119.1(4) . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 C15 120.3(4) . . ?
C8 C7 C15 120.2(4) . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 C1 132.5(3) . . ?
C9 C8 C1 108.8(3) . . ?
C7 C8 Zr1 125.3(3) . . ?
C9 C8 Zr1 75.3(2) . . ?
C1 C8 Zr1 69.91(19) . . ?
C3 C9 C4 130.9(3) . . ?
C3 C9 C8 108.1(3) . . ?
C4 C9 C8 121.0(4) . . ?
C3 C9 Zr1 73.7(2) . . ?
C4 C9 Zr1 121.0(2) . . ?
C8 C9 Zr1 72.1(2) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C18 C30 105.4(3) . . ?
C19 C18 Si1 128.2(3) . . ?
C30 C18 Si1 124.7(3) . . ?
C19 C18 Zr1 78.5(2) . . ?
C30 C18 Zr1 78.00(19) . . ?
Si1 C18 Zr1 98.41(14) . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 C18 132.0(3) . . ?
C24 C19 C18 109.5(3) . . ?
C20 C19 Zr1 117.9(2) . . ?
C24 C19 Zr1 81.3(2) . . ?
C18 C19 Zr1 67.73(18) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C31 123.3(4) . . ?
C22 C21 C31 118.1(4) . . ?
C23 C22 C21 122.5(3) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 132.0(3) . . ?
C23 C24 C19 120.3(3) . . ?
C25 C24 C19 107.7(3) . . ?
C23 C24 Zr1 123.9(2) . . ?
C25 C24 Zr1 74.6(2) . . ?
C19 C24 Zr1 67.50(19) . . ?
C26 C25 C24 131.4(3) . . ?
C26 C25 C30 120.3(3) . . ?
C24 C25 C30 108.3(3) . . ?
C26 C25 Zr1 124.5(2) . . ?
C24 C25 Zr1 75.1(2) . . ?
C30 C25 Zr1 67.35(19) . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 122.2(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C35 122.7(3) . . ?
C27 C28 C35 118.7(3) . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.6(3) . . ?
C29 C30 C18 132.3(3) . . ?
C25 C30 C18 109.1(3) . . ?
C29 C30 Zr1 117.4(2) . . ?
C25 C30 Zr1 81.4(2) . . ?
C18 C30 Zr1 68.02(19) . . ?
C32 C31 C34 109.9(4) . . ?
C32 C31 C33 108.6(4) . . ?
C34 C31 C33 108.3(4) . . ?
C32 C31 C21 107.9(3) . . ?
C34 C31 C21 110.2(4) . . ?
C33 C31 C21 111.9(4) . . ?
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 . . ?
C37 C35 C28 112.5(4) . . ?
C37 C35 C36 109.0(4) . . ?
C28 C35 C36 107.7(4) . . ?
C37 C35 C38 107.7(4) . . ?
C28 C35 C38 110.4(3) . . ?
C36 C35 C38 109.6(4) . . ?
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 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 Si1 C17 111.53(18) . . ?
C18 Si1 C16 114.22(18) . . ?
C17 Si1 C16 100.2(2) . . ?
C18 Si1 C1 95.61(15) . . ?
C17 Si1 C1 121.77(18) . . ?
C16 Si1 C1 114.32(18) . . ?
Cl2 Zr1 Cl1 97.18(3) . . ?
Cl2 Zr1 C18 122.81(9) . . ?
Cl1 Zr1 C18 121.34(9) . . ?
Cl2 Zr1 C1 122.74(10) . . ?
Cl1 Zr1 C1 124.23(10) . . ?
C18 Zr1 C1 70.09(11) . . ?
Cl2 Zr1 C2 135.37(9) . . ?
Cl1 Zr1 C2 90.36(10) . . ?
C18 Zr1 C2 88.43(12) . . ?
C1 Zr1 C2 33.94(13) . . ?
Cl2 Zr1 C8 89.83(9) . . ?
Cl1 Zr1 C8 130.91(9) . . ?
C18 Zr1 C8 93.37(11) . . ?
C1 Zr1 C8 33.71(12) . . ?
C2 Zr1 C8 54.25(13) . . ?
Cl2 Zr1 C30 89.02(8) . . ?
Cl1 Zr1 C30 130.76(8) . . ?
C18 Zr1 C30 33.98(11) . . ?
C1 Zr1 C30 90.50(11) . . ?
C2 Zr1 C30 118.32(11) . . ?
C8 Zr1 C30 97.73(11) . . ?
Cl2 Zr1 C19 130.68(8) . . ?
Cl1 Zr1 C19 87.91(8) . . ?
C18 Zr1 C19 33.76(11) . . ?
C1 Zr1 C19 92.06(11) . . ?
C2 Zr1 C19 93.36(12) . . ?
C8 Zr1 C19 122.74(11) . . ?
C30 Zr1 C19 53.85(11) . . ?
Cl2 Zr1 C3 106.81(9) . . ?
Cl1 Zr1 C3 78.05(9) . . ?
C18 Zr1 C3 120.45(11) . . ?
C1 Zr1 C3 55.51(11) . . ?
C2 Zr1 C3 32.37(11) . . ?
C8 Zr1 C3 53.61(12) . . ?
C30 Zr1 C3 145.95(11) . . ?
C19 Zr1 C3 122.15(11) . . ?
Cl2 Zr1 C9 81.87(8) . . ?
Cl1 Zr1 C9 100.43(9) . . ?
C18 Zr1 C9 124.13(11) . . ?
C1 Zr1 C9 55.50(11) . . ?
C2 Zr1 C9 53.52(12) . . ?
C8 Zr1 C9 32.58(11) . . ?
C30 Zr1 C9 128.78(11) . . ?
C19 Zr1 C9 145.45(11) . . ?
C3 Zr1 C9 31.79(12) . . ?
Cl2 Zr1 C25 79.49(8) . . ?
Cl1 Zr1 C25 102.14(8) . . ?
C18 Zr1 C25 53.96(11) . . ?
C1 Zr1 C25 120.71(11) . . ?
C2 Zr1 C25 141.56(11) . . ?
C8 Zr1 C25 126.86(11) . . ?
C30 Zr1 C25 31.21(10) . . ?
C19 Zr1 C25 51.68(11) . . ?
C3 Zr1 C25 173.67(11) . . ?
C9 Zr1 C25 152.24(11) . . ?
Cl2 Zr1 C24 101.70(8) . . ?
Cl1 Zr1 C24 79.17(8) . . ?
C18 Zr1 C24 53.96(10) . . ?
C1 Zr1 C24 121.79(11) . . ?
C2 Zr1 C24 122.91(11) . . ?
C8 Zr1 C24 146.54(11) . . ?
C30 Zr1 C24 51.85(10) . . ?
C19 Zr1 C24 31.18(11) . . ?
C3 Zr1 C24 145.31(12) . . ?
C9 Zr1 C24 176.44(11) . . ?
C25 Zr1 C24 30.28(10) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
C6T C1T H1T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 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
C8 C1 C2 C3 -2.8(4) . . . . ?
Si1 C1 C2 C3 156.1(3) . . . . ?
Zr1 C1 C2 C3 68.1(3) . . . . ?
C8 C1 C2 C10 174.8(4) . . . . ?
Si1 C1 C2 C10 -26.4(5) . . . . ?
Zr1 C1 C2 C10 -114.3(4) . . . . ?
C8 C1 C2 Zr1 -70.9(2) . . . . ?
Si1 C1 C2 Zr1 88.0(2) . . . . ?
C1 C2 C3 C9 0.9(4) . . . . ?
C10 C2 C3 C9 -176.9(3) . . . . ?
Zr1 C2 C3 C9 65.7(3) . . . . ?
C1 C2 C3 C11 172.2(3) . . . . ?
C10 C2 C3 C11 -5.7(6) . . . . ?
Zr1 C2 C3 C11 -123.1(3) . . . . ?
C1 C2 C3 Zr1 -64.7(3) . . . . ?
C10 C2 C3 Zr1 117.4(3) . . . . ?
C9 C4 C5 C6 3.1(6) . . . . ?
C12 C4 C5 C6 178.6(4) . . . . ?
C9 C4 C5 C13 -178.3(4) . . . . ?
C12 C4 C5 C13 -2.8(6) . . . . ?
C4 C5 C6 C7 -2.8(6) . . . . ?
C13 C5 C6 C7 178.5(4) . . . . ?
C4 C5 C6 C14 176.2(4) . . . . ?
C13 C5 C6 C14 -2.5(6) . . . . ?
C5 C6 C7 C8 -2.3(6) . . . . ?
C14 C6 C7 C8 178.7(4) . . . . ?
C5 C6 C7 C15 169.2(4) . . . . ?
C14 C6 C7 C15 -9.8(6) . . . . ?
C6 C7 C8 C9 6.7(5) . . . . ?
C15 C7 C8 C9 -164.7(3) . . . . ?
C6 C7 C8 C1 -179.4(4) . . . . ?
C15 C7 C8 C1 9.1(6) . . . . ?
C6 C7 C8 Zr1 -85.0(4) . . . . ?
C15 C7 C8 Zr1 103.6(4) . . . . ?
C2 C1 C8 C7 -170.7(4) . . . . ?
Si1 C1 C8 C7 34.1(6) . . . . ?
Zr1 C1 C8 C7 119.9(4) . . . . ?
C2 C1 C8 C9 3.6(4) . . . . ?
Si1 C1 C8 C9 -151.6(3) . . . . ?
Zr1 C1 C8 C9 -65.8(3) . . . . ?
C2 C1 C8 Zr1 69.4(2) . . . . ?
Si1 C1 C8 Zr1 -85.8(3) . . . . ?
C2 C3 C9 C4 179.7(4) . . . . ?
C11 C3 C9 C4 9.3(7) . . . . ?
Zr1 C3 C9 C4 -117.2(4) . . . . ?
C2 C3 C9 C8 1.4(4) . . . . ?
C11 C3 C9 C8 -169.0(4) . . . . ?
Zr1 C3 C9 C8 64.4(2) . . . . ?
C2 C3 C9 Zr1 -63.1(3) . . . . ?
C11 C3 C9 Zr1 126.5(4) . . . . ?
C5 C4 C9 C3 -176.6(4) . . . . ?
C12 C4 C9 C3 7.6(6) . . . . ?
C5 C4 C9 C8 1.6(5) . . . . ?
C12 C4 C9 C8 -174.2(3) . . . . ?
C5 C4 C9 Zr1 88.3(4) . . . . ?
C12 C4 C9 Zr1 -87.5(4) . . . . ?
C7 C8 C9 C3 172.1(3) . . . . ?
C1 C8 C9 C3 -3.1(4) . . . . ?
Zr1 C8 C9 C3 -65.5(3) . . . . ?
C7 C8 C9 C4 -6.5(5) . . . . ?
C1 C8 C9 C4 178.3(3) . . . . ?
Zr1 C8 C9 C4 116.0(3) . . . . ?
C7 C8 C9 Zr1 -122.5(3) . . . . ?
C1 C8 C9 Zr1 62.3(2) . . . . ?
C30 C18 C19 C20 -177.9(4) . . . . ?
Si1 C18 C19 C20 16.4(6) . . . . ?
Zr1 C18 C19 C20 108.1(4) . . . . ?
C30 C18 C19 C24 2.5(4) . . . . ?
Si1 C18 C19 C24 -163.2(3) . . . . ?
Zr1 C18 C19 C24 -71.5(2) . . . . ?
C30 C18 C19 Zr1 74.0(2) . . . . ?
Si1 C18 C19 Zr1 -91.7(3) . . . . ?
C24 C19 C20 C21 1.6(5) . . . . ?
C18 C19 C20 C21 -177.9(4) . . . . ?
Zr1 C19 C20 C21 -93.7(4) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C19 C20 C21 C31 176.3(3) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C31 C21 C22 C23 -178.3(4) . . . . ?
C21 C22 C23 C24 2.0(6) . . . . ?
C22 C23 C24 C25 -179.9(4) . . . . ?
C22 C23 C24 C19 -1.9(5) . . . . ?
C22 C23 C24 Zr1 80.0(4) . . . . ?
C20 C19 C24 C23 0.2(5) . . . . ?
C18 C19 C24 C23 179.8(3) . . . . ?
Zr1 C19 C24 C23 117.3(3) . . . . ?
C20 C19 C24 C25 178.6(3) . . . . ?
C18 C19 C24 C25 -1.7(4) . . . . ?
Zr1 C19 C24 C25 -64.3(2) . . . . ?
C20 C19 C24 Zr1 -117.1(3) . . . . ?
C18 C19 C24 Zr1 62.6(2) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C19 C24 C25 C26 -177.1(4) . . . . ?
Zr1 C24 C25 C26 123.2(4) . . . . ?
C23 C24 C25 C30 178.4(4) . . . . ?
C19 C24 C25 C30 0.2(4) . . . . ?
Zr1 C24 C25 C30 -59.5(2) . . . . ?
C23 C24 C25 Zr1 -122.1(4) . . . . ?
C19 C24 C25 Zr1 59.7(2) . . . . ?
C24 C25 C26 C27 177.1(4) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
Zr1 C25 C26 C27 -81.9(4) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C26 C27 C28 C35 179.1(4) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C35 C28 C29 C30 179.7(3) . . . . ?
C28 C29 C30 C25 1.9(5) . . . . ?
C28 C29 C30 C18 -178.4(4) . . . . ?
C28 C29 C30 Zr1 97.2(4) . . . . ?
C26 C25 C30 C29 -1.3(5) . . . . ?
C24 C25 C30 C29 -178.9(3) . . . . ?
Zr1 C25 C30 C29 116.6(3) . . . . ?
C26 C25 C30 C18 179.0(3) . . . . ?
C24 C25 C30 C18 1.4(4) . . . . ?
Zr1 C25 C30 C18 -63.1(2) . . . . ?
C26 C25 C30 Zr1 -117.9(3) . . . . ?
C24 C25 C30 Zr1 64.5(2) . . . . ?
C19 C18 C30 C29 178.0(4) . . . . ?
Si1 C18 C30 C29 -15.7(6) . . . . ?
Zr1 C18 C30 C29 -107.7(4) . . . . ?
C19 C18 C30 C25 -2.4(4) . . . . ?
Si1 C18 C30 C25 163.9(2) . . . . ?
Zr1 C18 C30 C25 72.0(2) . . . . ?
C19 C18 C30 Zr1 -74.3(2) . . . . ?
Si1 C18 C30 Zr1 92.0(2) . . . . ?
C20 C21 C31 C32 -111.9(5) . . . . ?
C22 C21 C31 C32 66.1(5) . . . . ?
C20 C21 C31 C34 128.1(4) . . . . ?
C22 C21 C31 C34 -53.9(5) . . . . ?
C20 C21 C31 C33 7.5(6) . . . . ?
C22 C21 C31 C33 -174.5(4) . . . . ?
C29 C28 C35 C37 -12.8(6) . . . . ?
C27 C28 C35 C37 168.3(4) . . . . ?
C29 C28 C35 C36 107.3(4) . . . . ?
C27 C28 C35 C36 -71.6(5) . . . . ?
C29 C28 C35 C38 -133.1(4) . . . . ?
C27 C28 C35 C38 48.0(5) . . . . ?
C19 C18 Si1 C17 -150.4(3) . . . . ?
C30 C18 Si1 C17 46.5(3) . . . . ?
Zr1 C18 Si1 C17 127.69(17) . . . . ?
C19 C18 Si1 C16 -37.6(4) . . . . ?
C30 C18 Si1 C16 159.2(3) . . . . ?
Zr1 C18 Si1 C16 -119.58(18) . . . . ?
C19 C18 Si1 C1 82.2(3) . . . . ?
C30 C18 Si1 C1 -80.9(3) . . . . ?
Zr1 C18 Si1 C1 0.28(17) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.077

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_006ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1849145'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_006ZRT15            
;
PROBLEM: Short Intra XH3 .. XHn     H12C   ..  H13A    ..       1.78 Ang.
Short Intra XH3 .. XHn     H10B   ..  H37C    ..       1.86 Ang.  
RESPONSE: Short contacts are observed between H12C and H13A are between H atoms
bound to methyl groups of the indenyl ring. Those between H10B and H37C correspond
to a interaction between a indenyl methyl H atom and a silyl methyl H atom. The
ligand system is extremely sterically hindered and such close contacts are expected.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H50 Cl2 Si Zr'
_chemical_formula_weight         709.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1926(6)
_cell_length_b                   12.9453(7)
_cell_length_c                   13.5301(7)
_cell_angle_alpha                101.807(4)
_cell_angle_beta                 108.951(5)
_cell_angle_gamma                97.086(4)
_cell_volume                     1776.35(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8402
_cell_measurement_theta_min      3.5608
_cell_measurement_theta_max      76.0695

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    4.424
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_T_min  0.86503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            14365
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.564
_diffrn_reflns_theta_max         76.263
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7237
_reflns_number_gt                6879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.8582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         7237
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18113(18) 0.61560(15) 0.07310(15) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.20078(18) 0.68966(16) 0.17550(15) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.12522(19) 0.76896(16) 0.16021(16) 0.0216(4) Uani 1 1 d . . . . .
C4 C -0.0447(2) 0.79709(16) -0.01222(18) 0.0250(4) Uani 1 1 d . . . . .
C5 C -0.0972(2) 0.75814(18) -0.12294(18) 0.0279(4) Uani 1 1 d . . . . .
C6 C -0.0657(2) 0.66385(18) -0.17686(17) 0.0266(4) Uani 1 1 d . . . . .
C7 C 0.01728(19) 0.60755(16) -0.12167(16) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.08439(18) 0.65164(15) -0.00690(16) 0.0198(4) Uani 1 1 d . . . . .
C9 C 0.05097(19) 0.74597(15) 0.04667(16) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.2806(2) 0.68577(18) 0.28823(17) 0.0279(4) Uani 1 1 d . . . . .
H10A H 0.3590 0.7423 0.3170 0.042 Uiso 1 1 calc R U . . .
H10B H 0.3043 0.6151 0.2855 0.042 Uiso 1 1 calc R U . . .
H10C H 0.2302 0.6973 0.3353 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1173(2) 0.85101(17) 0.25361(17) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.0988 0.9169 0.2305 0.034 Uiso 1 1 calc R U . . .
H11B H 0.2019 0.8708 0.3138 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0844(3) 0.8908(2) 0.0467(2) 0.0395(5) Uani 1 1 d . . . . .
H12A H -0.0161 0.9554 0.0702 0.059 Uiso 1 1 calc R U . . .
H12B H -0.0986 0.8743 0.1100 0.059 Uiso 1 1 calc R U . . .
H12C H -0.1643 0.9037 -0.0019 0.059 Uiso 1 1 calc R U . . .
C13 C -0.1929(3) 0.8123(2) -0.1914(2) 0.0417(6) Uani 1 1 d . . . . .
H13A H -0.2064 0.8746 -0.1445 0.063 Uiso 1 1 calc R U . . .
H13B H -0.2752 0.7609 -0.2311 0.063 Uiso 1 1 calc R U . . .
H13C H -0.1589 0.8363 -0.2430 0.063 Uiso 1 1 calc R U . . .
C14 C -0.1288(3) 0.6251(2) -0.29935(19) 0.0378(5) Uani 1 1 d . . . . .
H14A H -0.0925 0.5650 -0.3262 0.057 Uiso 1 1 calc R U . . .
H14B H -0.1127 0.6843 -0.3314 0.057 Uiso 1 1 calc R U . . .
H14C H -0.2220 0.6009 -0.3195 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0296(2) 0.49787(17) -0.17524(17) 0.0258(4) Uani 1 1 d . . . . .
H15A H -0.0514 0.4620 -0.2353 0.039 Uiso 1 1 calc R U . . .
H15B H 0.0481 0.4548 -0.1224 0.039 Uiso 1 1 calc R U . . .
H15C H 0.1000 0.5052 -0.2030 0.039 Uiso 1 1 calc R U . . .
C18 C 0.42269(18) 0.65357(15) 0.05259(15) 0.0197(4) Uani 1 1 d . . . . .
C19 C 0.51604(19) 0.73579(15) 0.14465(16) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.56704(19) 0.73994(17) 0.25662(16) 0.0233(4) Uani 1 1 d . . . . .
H20 H 0.5410 0.6802 0.2810 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6536(2) 0.82930(18) 0.33018(17) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.6949(2) 0.91701(18) 0.29219(18) 0.0284(4) Uani 1 1 d . . . . .
H22 H 0.7552 0.9783 0.3431 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6507(2) 0.91624(17) 0.18492(18) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.6813 0.9752 0.1617 0.031 Uiso 1 1 calc R U . . .
C24 C 0.55864(19) 0.82585(16) 0.10943(16) 0.0224(4) Uani 1 1 d . . . . .
C25 C 0.49703(19) 0.80045(16) -0.00588(16) 0.0220(4) Uani 1 1 d . . . . .
C26 C 0.5095(2) 0.85781(17) -0.08110(17) 0.0263(4) Uani 1 1 d . . . . .
H26 H 0.5640 0.9272 -0.0576 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4413(2) 0.81131(19) -0.18885(18) 0.0290(4) Uani 1 1 d . . . . .
H27 H 0.4491 0.8497 -0.2399 0.035 Uiso 1 1 calc R U . . .
C28 C 0.3588(2) 0.70712(18) -0.22703(17) 0.0264(4) Uani 1 1 d . . . . .
C29 C 0.34634(19) 0.65085(16) -0.15361(16) 0.0224(4) Uani 1 1 d . . . . .
H29 H 0.2908 0.5818 -0.1784 0.027 Uiso 1 1 calc R U . . .
C30 C 0.41609(18) 0.69536(16) -0.04107(16) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.7005(2) 0.8396(2) 0.45235(17) 0.0319(5) Uani 1 1 d . . . . .
C32 C 0.6546(3) 0.7359(2) 0.47856(19) 0.0406(6) Uani 1 1 d . . . . .
H32A H 0.5601 0.7178 0.4500 0.061 Uiso 1 1 calc R U . . .
H32B H 0.6865 0.7463 0.5572 0.061 Uiso 1 1 calc R U . . .
H32C H 0.6879 0.6770 0.4453 0.061 Uiso 1 1 calc R U . . .
C33 C 0.6437(3) 0.9291(3) 0.5034(2) 0.0484(7) Uani 1 1 d . . . . .
H33A H 0.6759 0.9975 0.4914 0.073 Uiso 1 1 calc R U . . .
H33B H 0.6696 0.9359 0.5813 0.073 Uiso 1 1 calc R U . . .
H33C H 0.5493 0.9108 0.4700 0.073 Uiso 1 1 calc R U . . .
C34 C 0.8488(3) 0.8689(3) 0.5026(2) 0.0529(8) Uani 1 1 d . . . . .
H34A H 0.8845 0.8108 0.4711 0.079 Uiso 1 1 calc R U . . .
H34B H 0.8764 0.8785 0.5810 0.079 Uiso 1 1 calc R U . . .
H34C H 0.8799 0.9361 0.4877 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2885(2) 0.6618(2) -0.34993(18) 0.0350(5) Uani 1 1 d . . . . .
C36 C 0.2047(3) 0.5495(3) -0.3794(2) 0.0540(8) Uani 1 1 d . . . . .
H36A H 0.2588 0.5000 -0.3521 0.081 Uiso 1 1 calc R U . . .
H36B H 0.1631 0.5235 -0.4582 0.081 Uiso 1 1 calc R U . . .
H36C H 0.1385 0.5530 -0.3467 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2015(3) 0.7377(3) -0.3926(2) 0.0592(8) Uani 1 1 d . . . . .
H37A H 0.1399 0.7445 -0.3553 0.089 Uiso 1 1 calc R U . . .
H37B H 0.1544 0.7083 -0.4706 0.089 Uiso 1 1 calc R U . . .
H37C H 0.2545 0.8089 -0.3792 0.089 Uiso 1 1 calc R U . . .
C38 C 0.3888(3) 0.6548(3) -0.4050(2) 0.0546(8) Uani 1 1 d . . . . .
H38A H 0.4405 0.7269 -0.3900 0.082 Uiso 1 1 calc R U . . .
H38B H 0.3445 0.6256 -0.4833 0.082 Uiso 1 1 calc R U . . .
H38C H 0.4454 0.6073 -0.3767 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3810(2) 0.47824(18) 0.17549(19) 0.0300(4) Uani 1 1 d . . . . .
H16A H 0.4516 0.4445 0.1659 0.045 Uiso 1 1 calc R U . . .
H16B H 0.3139 0.4239 0.1785 0.045 Uiso 1 1 calc R U . . .
H16C H 0.4142 0.5357 0.2431 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2755(2) 0.41514(17) -0.05612(19) 0.0295(4) Uani 1 1 d . . . . .
H17A H 0.2506 0.4358 -0.1246 0.044 Uiso 1 1 calc R U . . .
H17B H 0.2047 0.3617 -0.0571 0.044 Uiso 1 1 calc R U . . .
H17C H 0.3527 0.3841 -0.0467 0.044 Uiso 1 1 calc R U . . .
C39 C 0.0127(3) 0.8091(2) 0.2943(2) 0.0379(5) Uani 1 1 d . . . . .
H39A H -0.0719 0.7928 0.2361 0.057 Uiso 1 1 calc R U . . .
H39B H 0.0130 0.8643 0.3561 0.057 Uiso 1 1 calc R U . . .
H39C H 0.0302 0.7435 0.3169 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37531(5) 0.95171(4) 0.21944(4) 0.02799(11) Uani 1 1 d . . . . .
Cl2 Cl 0.21136(5) 0.87335(4) -0.07267(4) 0.02627(11) Uani 1 1 d . . . . .
Si1 Si 0.31054(5) 0.53688(4) 0.05851(4) 0.01998(11) Uani 1 1 d . . . . .
Zr1 Zr 0.29675(2) 0.79009(2) 0.07141(2) 0.01807(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.447(3) . ?
C1 C8 1.460(3) . ?
C1 Si1 1.909(2) . ?
C1 Zr1 2.4691(18) . ?
C2 C3 1.414(3) . ?
C2 C10 1.511(3) . ?
C2 Zr1 2.4929(19) . ?
C3 C9 1.436(3) . ?
C3 C11 1.510(3) . ?
C3 Zr1 2.5898(19) . ?
C4 C5 1.375(3) . ?
C4 C9 1.434(3) . ?
C4 C12 1.507(3) . ?
C5 C6 1.434(3) . ?
C5 C13 1.518(3) . ?
C6 C7 1.375(3) . ?
C6 C14 1.520(3) . ?
C7 C8 1.440(3) . ?
C7 C15 1.501(3) . ?
C8 C9 1.443(3) . ?
C8 Zr1 2.5535(19) . ?
C9 Zr1 2.6347(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C39 1.534(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C19 1.454(3) . ?
C18 C30 1.461(3) . ?
C18 Si1 1.874(2) . ?
C18 Zr1 2.4163(19) . ?
C19 C20 1.422(3) . ?
C19 C24 1.432(3) . ?
C19 Zr1 2.5750(19) . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.425(3) . ?
C21 C31 1.535(3) . ?
C22 C23 1.370(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.433(3) . ?
C24 Zr1 2.768(2) . ?
C25 C26 1.408(3) . ?
C25 C30 1.431(3) . ?
C25 Zr1 2.7645(19) . ?
C26 C27 1.369(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.427(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 C35 1.538(3) . ?
C29 C30 1.420(3) . ?
C29 H29 0.9500 . ?
C30 Zr1 2.5623(19) . ?
C31 C32 1.528(4) . ?
C31 C33 1.537(4) . ?
C31 C34 1.538(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 . ?
C35 C36 1.529(4) . ?
C35 C37 1.533(4) . ?
C35 C38 1.537(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C16 Si1 1.879(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.869(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Cl1 Zr1 2.4186(5) . ?
Cl2 Zr1 2.4041(5) . ?

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 C8 104.55(16) . . ?
C2 C1 Si1 120.11(14) . . ?
C8 C1 Si1 130.69(14) . . ?
C2 C1 Zr1 73.95(10) . . ?
C8 C1 Zr1 76.30(11) . . ?
Si1 C1 Zr1 95.89(7) . . ?
C3 C2 C1 110.86(17) . . ?
C3 C2 C10 120.49(18) . . ?
C1 C2 C10 128.50(18) . . ?
C3 C2 Zr1 77.66(11) . . ?
C1 C2 Zr1 72.14(10) . . ?
C10 C2 Zr1 120.90(13) . . ?
C2 C3 C9 107.83(17) . . ?
C2 C3 C11 122.48(18) . . ?
C9 C3 C11 129.21(19) . . ?
C2 C3 Zr1 70.11(11) . . ?
C9 C3 Zr1 75.78(11) . . ?
C11 C3 Zr1 125.64(13) . . ?
C5 C4 C9 117.77(19) . . ?
C5 C4 C12 121.9(2) . . ?
C9 C4 C12 120.4(2) . . ?
C4 C5 C6 121.09(19) . . ?
C4 C5 C13 120.9(2) . . ?
C6 C5 C13 118.0(2) . . ?
C7 C6 C5 122.39(19) . . ?
C7 C6 C14 119.6(2) . . ?
C5 C6 C14 118.0(2) . . ?
C6 C7 C8 118.24(18) . . ?
C6 C7 C15 121.90(18) . . ?
C8 C7 C15 119.59(18) . . ?
C7 C8 C9 118.56(17) . . ?
C7 C8 C1 131.97(18) . . ?
C9 C8 C1 109.38(16) . . ?
C7 C8 Zr1 122.38(13) . . ?
C9 C8 Zr1 76.97(11) . . ?
C1 C8 Zr1 69.95(10) . . ?
C4 C9 C3 131.19(18) . . ?
C4 C9 C8 121.43(18) . . ?
C3 C9 C8 107.34(17) . . ?
C4 C9 Zr1 123.89(13) . . ?
C3 C9 Zr1 72.33(11) . . ?
C8 C9 Zr1 70.77(11) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C39 112.55(18) . . ?
C3 C11 H11A 109.1 . . ?
C39 C11 H11A 109.1 . . ?
C3 C11 H11B 109.1 . . ?
C39 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C18 C30 104.78(16) . . ?
C19 C18 Si1 126.28(14) . . ?
C30 C18 Si1 127.63(14) . . ?
C19 C18 Zr1 79.16(11) . . ?
C30 C18 Zr1 78.50(11) . . ?
Si1 C18 Zr1 98.62(8) . . ?
C20 C19 C24 118.60(18) . . ?
C20 C19 C18 131.52(18) . . ?
C24 C19 C18 109.88(17) . . ?
C20 C19 Zr1 117.91(13) . . ?
C24 C19 Zr1 82.03(12) . . ?
C18 C19 Zr1 67.16(10) . . ?
C21 C20 C19 120.89(19) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.00(19) . . ?
C20 C21 C31 121.7(2) . . ?
C22 C21 C31 119.21(19) . . ?
C23 C22 C21 122.45(19) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 118.70(19) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C19 120.31(19) . . ?
C23 C24 C25 131.89(19) . . ?
C19 C24 C25 107.73(17) . . ?
C23 C24 Zr1 124.90(14) . . ?
C19 C24 Zr1 67.14(11) . . ?
C25 C24 Zr1 74.87(11) . . ?
C26 C25 C30 120.87(18) . . ?
C26 C25 C24 131.16(19) . . ?
C30 C25 C24 107.90(17) . . ?
C26 C25 Zr1 125.20(14) . . ?
C30 C25 Zr1 66.73(10) . . ?
C24 C25 Zr1 75.11(11) . . ?
C27 C26 C25 118.51(19) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 122.3(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 119.35(19) . . ?
C29 C28 C35 122.8(2) . . ?
C27 C28 C35 117.88(19) . . ?
C28 C29 C30 120.43(19) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 118.56(18) . . ?
C29 C30 C18 131.83(18) . . ?
C25 C30 C18 109.61(17) . . ?
C29 C30 Zr1 117.33(13) . . ?
C25 C30 Zr1 82.39(11) . . ?
C18 C30 Zr1 67.53(10) . . ?
C32 C31 C21 112.37(19) . . ?
C32 C31 C33 107.9(2) . . ?
C21 C31 C33 107.5(2) . . ?
C32 C31 C34 108.3(2) . . ?
C21 C31 C34 110.86(19) . . ?
C33 C31 C34 109.8(2) . . ?
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 . . ?
C36 C35 C37 108.4(3) . . ?
C36 C35 C38 108.4(2) . . ?
C37 C35 C38 109.5(2) . . ?
C36 C35 C28 112.3(2) . . ?
C37 C35 C28 109.0(2) . . ?
C38 C35 C28 109.2(2) . . ?
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 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C39 H39A 109.5 . . ?
C11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 Si1 C18 112.78(10) . . ?
C17 Si1 C16 99.55(10) . . ?
C18 Si1 C16 114.13(9) . . ?
C17 Si1 C1 122.05(9) . . ?
C18 Si1 C1 95.53(8) . . ?
C16 Si1 C1 113.72(9) . . ?
Cl2 Zr1 C18 120.94(5) . . ?
Cl2 Zr1 Cl1 97.797(19) . . ?
C18 Zr1 Cl1 122.63(5) . . ?
Cl2 Zr1 C1 120.97(5) . . ?
C18 Zr1 C1 69.95(6) . . ?
Cl1 Zr1 C1 125.74(5) . . ?
Cl2 Zr1 C2 134.53(5) . . ?
C18 Zr1 C2 88.81(6) . . ?
Cl1 Zr1 C2 91.89(5) . . ?
C1 Zr1 C2 33.90(6) . . ?
Cl2 Zr1 C8 88.18(4) . . ?
C18 Zr1 C8 92.86(6) . . ?
Cl1 Zr1 C8 131.81(5) . . ?
C1 Zr1 C8 33.74(6) . . ?
C2 Zr1 C8 54.19(6) . . ?
Cl2 Zr1 C30 87.52(5) . . ?
C18 Zr1 C30 33.96(6) . . ?
Cl1 Zr1 C30 129.38(5) . . ?
C1 Zr1 C30 91.49(6) . . ?
C2 Zr1 C30 119.30(6) . . ?
C8 Zr1 C30 98.51(6) . . ?
Cl2 Zr1 C19 131.25(4) . . ?
C18 Zr1 C19 33.68(6) . . ?
Cl1 Zr1 C19 89.09(4) . . ?
C1 Zr1 C19 91.22(6) . . ?
C2 Zr1 C19 93.01(6) . . ?
C8 Zr1 C19 121.82(6) . . ?
C30 Zr1 C19 53.42(6) . . ?
Cl2 Zr1 C3 106.76(5) . . ?
C18 Zr1 C3 120.63(6) . . ?
Cl1 Zr1 C3 79.19(4) . . ?
C1 Zr1 C3 55.45(6) . . ?
C2 Zr1 C3 32.23(6) . . ?
C8 Zr1 C3 53.61(6) . . ?
C30 Zr1 C3 146.87(6) . . ?
C19 Zr1 C3 121.90(6) . . ?
Cl2 Zr1 C9 81.24(4) . . ?
C18 Zr1 C9 123.44(6) . . ?
Cl1 Zr1 C9 101.31(4) . . ?
C1 Zr1 C9 55.20(6) . . ?
C2 Zr1 C9 53.29(6) . . ?
C8 Zr1 C9 32.25(6) . . ?
C30 Zr1 C9 129.16(6) . . ?
C19 Zr1 C9 144.57(6) . . ?
C3 Zr1 C9 31.89(6) . . ?
Cl2 Zr1 C25 80.14(4) . . ?
C18 Zr1 C25 53.78(6) . . ?
Cl1 Zr1 C25 100.36(4) . . ?
C1 Zr1 C25 121.06(6) . . ?
C2 Zr1 C25 141.38(6) . . ?
C8 Zr1 C25 127.69(6) . . ?
C30 Zr1 C25 30.88(6) . . ?
C19 Zr1 C25 51.21(6) . . ?
C3 Zr1 C25 173.09(6) . . ?
C9 Zr1 C25 153.06(6) . . ?
Cl2 Zr1 C24 103.50(4) . . ?
C18 Zr1 C24 53.71(6) . . ?
Cl1 Zr1 C24 78.75(4) . . ?
C1 Zr1 C24 120.88(6) . . ?
C2 Zr1 C24 121.97(6) . . ?
C8 Zr1 C24 146.07(6) . . ?
C30 Zr1 C24 51.33(6) . . ?
C19 Zr1 C24 30.83(6) . . ?
C3 Zr1 C24 144.51(6) . . ?
C9 Zr1 C24 175.23(6) . . ?
C25 Zr1 C24 30.02(6) . . ?

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
C8 C1 C2 C3 -2.1(2) . . . . ?
Si1 C1 C2 C3 156.23(14) . . . . ?
Zr1 C1 C2 C3 68.71(14) . . . . ?
C8 C1 C2 C10 173.56(19) . . . . ?
Si1 C1 C2 C10 -28.2(3) . . . . ?
Zr1 C1 C2 C10 -115.7(2) . . . . ?
C8 C1 C2 Zr1 -70.78(12) . . . . ?
Si1 C1 C2 Zr1 87.51(12) . . . . ?
C1 C2 C3 C9 1.8(2) . . . . ?
C10 C2 C3 C9 -174.24(17) . . . . ?
Zr1 C2 C3 C9 67.00(13) . . . . ?
C1 C2 C3 C11 174.50(17) . . . . ?
C10 C2 C3 C11 -1.5(3) . . . . ?
Zr1 C2 C3 C11 -120.28(18) . . . . ?
C1 C2 C3 Zr1 -65.21(13) . . . . ?
C10 C2 C3 Zr1 118.76(18) . . . . ?
C9 C4 C5 C6 5.3(3) . . . . ?
C12 C4 C5 C6 -175.1(2) . . . . ?
C9 C4 C5 C13 -176.2(2) . . . . ?
C12 C4 C5 C13 3.3(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C13 C5 C6 C7 -178.3(2) . . . . ?
C4 C5 C6 C14 179.3(2) . . . . ?
C13 C5 C6 C14 0.8(3) . . . . ?
C5 C6 C7 C8 -6.4(3) . . . . ?
C14 C6 C7 C8 174.54(19) . . . . ?
C5 C6 C7 C15 167.63(19) . . . . ?
C14 C6 C7 C15 -11.4(3) . . . . ?
C6 C7 C8 C9 6.8(3) . . . . ?
C15 C7 C8 C9 -167.39(18) . . . . ?
C6 C7 C8 C1 -177.0(2) . . . . ?
C15 C7 C8 C1 8.8(3) . . . . ?
C6 C7 C8 Zr1 -85.6(2) . . . . ?
C15 C7 C8 Zr1 100.25(19) . . . . ?
C2 C1 C8 C7 -174.9(2) . . . . ?
Si1 C1 C8 C7 30.0(3) . . . . ?
Zr1 C1 C8 C7 116.0(2) . . . . ?
C2 C1 C8 C9 1.6(2) . . . . ?
Si1 C1 C8 C9 -153.46(15) . . . . ?
Zr1 C1 C8 C9 -67.49(13) . . . . ?
C2 C1 C8 Zr1 69.07(12) . . . . ?
Si1 C1 C8 Zr1 -85.97(15) . . . . ?
C5 C4 C9 C3 178.1(2) . . . . ?
C12 C4 C9 C3 -1.5(3) . . . . ?
C5 C4 C9 C8 -4.6(3) . . . . ?
C12 C4 C9 C8 175.8(2) . . . . ?
C5 C4 C9 Zr1 82.2(2) . . . . ?
C12 C4 C9 Zr1 -97.3(2) . . . . ?
C2 C3 C9 C4 176.8(2) . . . . ?
C11 C3 C9 C4 4.8(4) . . . . ?
Zr1 C3 C9 C4 -119.9(2) . . . . ?
C2 C3 C9 C8 -0.7(2) . . . . ?
C11 C3 C9 C8 -172.80(19) . . . . ?
Zr1 C3 C9 C8 62.51(13) . . . . ?
C2 C3 C9 Zr1 -63.24(13) . . . . ?
C11 C3 C9 Zr1 124.7(2) . . . . ?
C7 C8 C9 C4 -1.4(3) . . . . ?
C1 C8 C9 C4 -178.40(17) . . . . ?
Zr1 C8 C9 C4 118.62(18) . . . . ?
C7 C8 C9 C3 176.47(17) . . . . ?
C1 C8 C9 C3 -0.6(2) . . . . ?
Zr1 C8 C9 C3 -63.54(13) . . . . ?
C7 C8 C9 Zr1 -119.99(17) . . . . ?
C1 C8 C9 Zr1 62.98(13) . . . . ?
C2 C3 C11 C39 -86.5(3) . . . . ?
C9 C3 C11 C39 84.5(3) . . . . ?
Zr1 C3 C11 C39 -174.26(16) . . . . ?
C30 C18 C19 C20 -177.3(2) . . . . ?
Si1 C18 C19 C20 15.0(3) . . . . ?
Zr1 C18 C19 C20 107.8(2) . . . . ?
C30 C18 C19 C24 3.1(2) . . . . ?
Si1 C18 C19 C24 -164.60(14) . . . . ?
Zr1 C18 C19 C24 -71.80(14) . . . . ?
C30 C18 C19 Zr1 74.91(12) . . . . ?
Si1 C18 C19 Zr1 -92.80(14) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
C18 C19 C20 C21 -178.3(2) . . . . ?
Zr1 C19 C20 C21 -95.1(2) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C19 C20 C21 C31 174.45(19) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C31 C21 C22 C23 -175.9(2) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 C19 -2.0(3) . . . . ?
C22 C23 C24 C25 -178.6(2) . . . . ?
C22 C23 C24 Zr1 79.9(2) . . . . ?
C20 C19 C24 C23 0.7(3) . . . . ?
C18 C19 C24 C23 -179.65(18) . . . . ?
Zr1 C19 C24 C23 118.21(18) . . . . ?
C20 C19 C24 C25 178.09(17) . . . . ?
C18 C19 C24 C25 -2.3(2) . . . . ?
Zr1 C19 C24 C25 -64.40(14) . . . . ?
C20 C19 C24 Zr1 -117.51(18) . . . . ?
C18 C19 C24 Zr1 62.14(13) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C19 C24 C25 C26 -176.6(2) . . . . ?
Zr1 C24 C25 C26 124.0(2) . . . . ?
C23 C24 C25 C30 177.4(2) . . . . ?
C19 C24 C25 C30 0.4(2) . . . . ?
Zr1 C24 C25 C30 -58.97(13) . . . . ?
C23 C24 C25 Zr1 -123.6(2) . . . . ?
C19 C24 C25 Zr1 59.41(14) . . . . ?
C30 C25 C26 C27 0.7(3) . . . . ?
C24 C25 C26 C27 177.4(2) . . . . ?
Zr1 C25 C26 C27 -81.2(2) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C26 C27 C28 C35 -179.0(2) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C35 C28 C29 C30 178.4(2) . . . . ?
C28 C29 C30 C25 1.3(3) . . . . ?
C28 C29 C30 C18 -178.9(2) . . . . ?
C28 C29 C30 Zr1 97.7(2) . . . . ?
C26 C25 C30 C29 -1.3(3) . . . . ?
C24 C25 C30 C29 -178.61(17) . . . . ?
Zr1 C25 C30 C29 117.04(17) . . . . ?
C26 C25 C30 C18 178.90(18) . . . . ?
C24 C25 C30 C18 1.5(2) . . . . ?
Zr1 C25 C30 C18 -62.81(13) . . . . ?
C26 C25 C30 Zr1 -118.29(18) . . . . ?
C24 C25 C30 Zr1 64.35(14) . . . . ?
C19 C18 C30 C29 177.3(2) . . . . ?
Si1 C18 C30 C29 -15.2(3) . . . . ?
Zr1 C18 C30 C29 -107.3(2) . . . . ?
C19 C18 C30 C25 -2.8(2) . . . . ?
Si1 C18 C30 C25 164.66(14) . . . . ?
Zr1 C18 C30 C25 72.57(14) . . . . ?
C19 C18 C30 Zr1 -75.39(12) . . . . ?
Si1 C18 C30 Zr1 92.08(15) . . . . ?
C20 C21 C31 C32 7.5(3) . . . . ?
C22 C21 C31 C32 -176.2(2) . . . . ?
C20 C21 C31 C33 -111.1(2) . . . . ?
C22 C21 C31 C33 65.2(3) . . . . ?
C20 C21 C31 C34 128.9(3) . . . . ?
C22 C21 C31 C34 -54.8(3) . . . . ?
C29 C28 C35 C36 0.3(3) . . . . ?
C27 C28 C35 C36 179.5(2) . . . . ?
C29 C28 C35 C37 120.4(3) . . . . ?
C27 C28 C35 C37 -60.4(3) . . . . ?
C29 C28 C35 C38 -120.0(3) . . . . ?
C27 C28 C35 C38 59.1(3) . . . . ?
C19 C18 Si1 C17 -148.22(16) . . . . ?
C30 C18 Si1 C17 46.8(2) . . . . ?
Zr1 C18 Si1 C17 128.94(9) . . . . ?
C19 C18 Si1 C16 -35.6(2) . . . . ?
C30 C18 Si1 C16 159.51(17) . . . . ?
Zr1 C18 Si1 C16 -118.40(9) . . . . ?
C19 C18 Si1 C1 83.54(17) . . . . ?
C30 C18 Si1 C1 -81.39(18) . . . . ?
Zr1 C18 Si1 C1 0.70(8) . . . . ?

_refine_diff_density_max         1.756
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.079

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_026ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1849144'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 Cl2 Si Zr'
_chemical_formula_sum            'C40 H52 Cl2 Si Zr'
_chemical_formula_weight         723.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4588(8)
_cell_length_b                   16.8913(10)
_cell_length_c                   19.2243(9)
_cell_angle_alpha                68.923(5)
_cell_angle_beta                 84.784(4)
_cell_angle_gamma                65.752(5)
_cell_volume                     4261.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10183
_cell_measurement_theta_min      3.0692
_cell_measurement_theta_max      72.1276

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    3.697
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_T_min  0.70399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149.9(4)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            36995
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         76.565
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17380
_reflns_number_gt                12177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.8744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         17380
_refine_ls_number_parameters     821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.500 0.000 902 176 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
PLATON-SQUEEZE was utilised during the refinement of this structure
to account for highly disordered pentane molecules which could not be 
modelled in a satisfactory manner. The electron count implies that
there are 4 pentane molecules per unit cell.
;


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 0.7612(4) 0.5775(3) 0.1401(2) 0.0489(10) Uani 1 1 d . . . . .
C2 C 0.6873(4) 0.5876(3) 0.0927(3) 0.0518(11) Uani 1 1 d . . . . .
C3 C 0.7099(4) 0.6140(3) 0.0173(3) 0.0538(12) Uani 1 1 d . . . . .
C4 C 0.8562(5) 0.6405(4) -0.0480(3) 0.0661(15) Uani 1 1 d . . . . .
C5 C 0.9431(5) 0.6323(4) -0.0319(4) 0.0704(16) Uani 1 1 d . . . . .
C6 C 0.9822(4) 0.5971(4) 0.0442(4) 0.0692(15) Uani 1 1 d . . . . .
C7 C 0.9313(4) 0.5748(4) 0.1043(3) 0.0583(12) Uani 1 1 d . . . . .
C8 C 0.8333(4) 0.5926(3) 0.0899(3) 0.0518(11) Uani 1 1 d . . . . .
C9 C 0.7994(4) 0.6186(3) 0.0141(3) 0.0566(12) Uani 1 1 d . . . . .
C10 C 0.5985(4) 0.5684(4) 0.1186(3) 0.0596(13) Uani 1 1 d . . . . .
H10A H 0.5495 0.6226 0.1275 0.089 Uiso 1 1 calc R U . . .
H10B H 0.6151 0.5142 0.1649 0.089 Uiso 1 1 calc R U . . .
H10C H 0.5743 0.5563 0.0798 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6497(5) 0.6215(4) -0.0446(3) 0.0700(16) Uani 1 1 d . . . . .
H11A H 0.6392 0.6791 -0.0869 0.105 Uiso 1 1 calc R U . . .
H11B H 0.5884 0.6219 -0.0261 0.105 Uiso 1 1 calc R U . . .
H11C H 0.6826 0.5682 -0.0607 0.105 Uiso 1 1 calc R U . . .
C12 C 0.8104(5) 0.6781(5) -0.1262(3) 0.083(2) Uani 1 1 d . . . . .
H12A H 0.8552 0.6920 -0.1630 0.125 Uiso 1 1 calc R U . . .
H12B H 0.7530 0.7350 -0.1326 0.125 Uiso 1 1 calc R U . . .
H12C H 0.7933 0.6317 -0.1335 0.125 Uiso 1 1 calc R U . . .
C13 C 1.0075(6) 0.6579(6) -0.0943(5) 0.095(2) Uani 1 1 d . . . . .
H13A H 1.0583 0.6010 -0.0977 0.142 Uiso 1 1 calc R U . . .
H13B H 1.0356 0.6946 -0.0828 0.142 Uiso 1 1 calc R U . . .
H13C H 0.9696 0.6943 -0.1421 0.142 Uiso 1 1 calc R U . . .
C14 C 1.0843(5) 0.5825(5) 0.0558(5) 0.089(2) Uani 1 1 d . . . . .
H14A H 1.1027 0.5558 0.1094 0.134 Uiso 1 1 calc R U . . .
H14B H 1.0897 0.6422 0.0340 0.134 Uiso 1 1 calc R U . . .
H14C H 1.1262 0.5400 0.0314 0.134 Uiso 1 1 calc R U . . .
C15 C 0.9778(4) 0.5180(4) 0.1823(4) 0.0742(17) Uani 1 1 d . . . . .
H15A H 1.0418 0.4729 0.1798 0.111 Uiso 1 1 calc R U . . .
H15B H 0.9397 0.4851 0.2120 0.111 Uiso 1 1 calc R U . . .
H15C H 0.9821 0.5592 0.2058 0.111 Uiso 1 1 calc R U . . .
C16 C 0.6779(3) 0.7260(3) 0.1920(2) 0.0376(8) Uani 1 1 d . . . . .
C17 C 0.5790(3) 0.7834(3) 0.16815(19) 0.0352(8) Uani 1 1 d . . . . .
C18 C 0.4956(3) 0.7652(3) 0.1810(2) 0.0408(9) Uani 1 1 d . . . . .
H18 H 0.5009 0.7047 0.2114 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4087(3) 0.8325(3) 0.1509(2) 0.0417(9) Uani 1 1 d . . . . .
C20 C 0.4005(3) 0.9238(3) 0.1062(2) 0.0406(9) Uani 1 1 d . . . . .
H20 H 0.3399 0.9703 0.0844 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4775(3) 0.9461(3) 0.0940(2) 0.0342(7) Uani 1 1 d . . . . .
H21 H 0.4702 1.0078 0.0654 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5679(3) 0.8764(3) 0.12443(19) 0.0345(8) Uani 1 1 d . . . . .
C23 C 0.6585(3) 0.8792(3) 0.1220(2) 0.0349(8) Uani 1 1 d . . . . .
C24 C 0.6873(3) 0.9538(3) 0.0891(2) 0.0346(8) Uani 1 1 d . . . . .
H24 H 0.6419 1.0146 0.0627 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7807(3) 0.9370(3) 0.0960(2) 0.0431(9) Uani 1 1 d . . . . .
H25 H 0.7998 0.9871 0.0748 0.052 Uiso 1 1 calc R U . . .
C26 C 0.8507(3) 0.8463(3) 0.1341(2) 0.0431(9) Uani 1 1 d . . . . .
C27 C 0.8237(3) 0.7730(3) 0.1671(2) 0.0411(9) Uani 1 1 d . . . . .
H27 H 0.8702 0.7124 0.1924 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7264(3) 0.7886(3) 0.1632(2) 0.0354(8) Uani 1 1 d . . . . .
C29 C 0.3169(4) 0.8154(4) 0.1616(3) 0.0577(12) Uani 1 1 d . . . . .
C30 C 0.3347(4) 0.7184(4) 0.2162(4) 0.0695(16) Uani 1 1 d . . . . .
H30A H 0.2747 0.7106 0.2232 0.104 Uiso 1 1 calc R U . . .
H30B H 0.3607 0.7097 0.2643 0.104 Uiso 1 1 calc R U . . .
H30C H 0.3801 0.6723 0.1964 0.104 Uiso 1 1 calc R U . . .
C31 C 0.2810(6) 0.8263(7) 0.0865(4) 0.122(4) Uani 1 1 d . . . . .
H31A H 0.3304 0.7828 0.0666 0.183 Uiso 1 1 calc R U . . .
H31B H 0.2653 0.8901 0.0519 0.183 Uiso 1 1 calc R U . . .
H31C H 0.2240 0.8133 0.0926 0.183 Uiso 1 1 calc R U . . .
C32 C 0.2433(5) 0.8853(5) 0.1931(5) 0.093(2) Uani 1 1 d . . . . .
H32A H 0.2277 0.9484 0.1573 0.139 Uiso 1 1 calc R U . . .
H32B H 0.2693 0.8788 0.2404 0.139 Uiso 1 1 calc R U . . .
H32C H 0.1856 0.8733 0.2017 0.139 Uiso 1 1 calc R U . . .
C33 C 0.9546(3) 0.8349(4) 0.1362(3) 0.0554(12) Uani 1 1 d . . . . .
C34 C 0.9857(4) 0.8561(5) 0.0557(4) 0.085(2) Uani 1 1 d . . . . .
H34A H 0.9797 0.8132 0.0350 0.128 Uiso 1 1 calc R U . . .
H34B H 1.0521 0.8485 0.0556 0.128 Uiso 1 1 calc R U . . .
H34C H 0.9452 0.9201 0.0251 0.128 Uiso 1 1 calc R U . . .
C35 C 1.0219(4) 0.7358(4) 0.1831(3) 0.0642(14) Uani 1 1 d . . . . .
H35A H 1.0013 0.7196 0.2341 0.096 Uiso 1 1 calc R U . . .
H35B H 1.0867 0.7321 0.1842 0.096 Uiso 1 1 calc R U . . .
H35C H 1.0206 0.6924 0.1608 0.096 Uiso 1 1 calc R U . . .
C36 C 0.9615(4) 0.9022(4) 0.1698(4) 0.082(2) Uani 1 1 d . . . . .
H36A H 0.9225 0.9662 0.1383 0.123 Uiso 1 1 calc R U . . .
H36B H 1.0279 0.8938 0.1724 0.123 Uiso 1 1 calc R U . . .
H36C H 0.9385 0.8895 0.2202 0.123 Uiso 1 1 calc R U . . .
C37 C 0.8328(4) 0.5593(3) 0.3032(3) 0.0583(13) Uani 1 1 d . . . . .
H37A H 0.8813 0.5812 0.2784 0.087 Uiso 1 1 calc R U . . .
H37B H 0.8614 0.4914 0.3258 0.087 Uiso 1 1 calc R U . . .
H37C H 0.8073 0.5858 0.3422 0.087 Uiso 1 1 calc R U . . .
C38 C 0.6539(4) 0.5418(3) 0.2903(3) 0.0562(12) Uani 1 1 d . . . . .
H38A H 0.5950 0.5649 0.2592 0.067 Uiso 1 1 calc R U . . .
H38B H 0.6858 0.4737 0.3028 0.067 Uiso 1 1 calc R U . . .
C39 C 0.6271(6) 0.5617(5) 0.3626(4) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.6047 0.6292 0.3512 0.105 Uiso 1 1 calc R U . . .
H39B H 0.6845 0.5297 0.3973 0.105 Uiso 1 1 calc R U . . .
C40 C 0.5495(6) 0.5303(6) 0.4016(4) 0.096(2) Uani 1 1 d . . . . .
H40A H 0.4903 0.5663 0.3697 0.143 Uiso 1 1 calc R U . . .
H40B H 0.5391 0.5405 0.4493 0.143 Uiso 1 1 calc R U . . .
H40C H 0.5696 0.4642 0.4107 0.143 Uiso 1 1 calc R U . . .
Zr1 Zr 0.68342(2) 0.74582(2) 0.06235(2) 0.03666(9) Uani 1 1 d . . . . .
Si1 Si 0.73508(10) 0.59653(8) 0.23346(6) 0.0456(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53526(8) 0.80972(7) -0.01133(5) 0.0450(2) Uani 1 1 d . . . . .
Cl2 Cl 0.76052(8) 0.83450(7) -0.02652(6) 0.0467(2) Uani 1 1 d . . . . .
C1A C 0.7119(3) 0.8947(2) 0.4984(2) 0.0365(8) Uani 1 1 d . . . . .
C2A C 0.7477(3) 0.9080(3) 0.4243(2) 0.0399(9) Uani 1 1 d . . . . .
C3A C 0.6998(3) 0.8855(3) 0.3805(2) 0.0436(9) Uani 1 1 d . . . . .
C4A C 0.5600(3) 0.8329(3) 0.4073(3) 0.0503(11) Uani 1 1 d . . . . .
C5A C 0.4965(3) 0.8170(3) 0.4600(3) 0.0544(12) Uani 1 1 d . . . . .
C6A C 0.4930(3) 0.8380(3) 0.5269(3) 0.0484(10) Uani 1 1 d . . . . .
C7A C 0.5574(3) 0.8647(2) 0.5445(2) 0.0384(8) Uani 1 1 d . . . . .
C8A C 0.6334(3) 0.8686(2) 0.4955(2) 0.0353(8) Uani 1 1 d . . . . .
C9A C 0.6290(3) 0.8608(3) 0.4243(2) 0.0394(8) Uani 1 1 d . . . . .
C10A C 0.8224(4) 0.9458(3) 0.3943(3) 0.0532(11) Uani 1 1 d . . . . .
H10D H 0.8155 0.9709 0.3395 0.080 Uiso 1 1 calc R U . . .
H10E H 0.8858 0.8958 0.4109 0.080 Uiso 1 1 calc R U . . .
H10F H 0.8141 0.9953 0.4128 0.080 Uiso 1 1 calc R U . . .
C11A C 0.7151(4) 0.8993(3) 0.2993(2) 0.0611(14) Uani 1 1 d . . . . .
H11D H 0.6612 0.9538 0.2685 0.092 Uiso 1 1 calc R U . . .
H11E H 0.7204 0.8442 0.2900 0.092 Uiso 1 1 calc R U . . .
H11F H 0.7738 0.9089 0.2866 0.092 Uiso 1 1 calc R U . . .
C12A C 0.5622(4) 0.8191(4) 0.3335(3) 0.0716(16) Uani 1 1 d . . . . .
H12D H 0.6237 0.7705 0.3308 0.107 Uiso 1 1 calc R U . . .
H12E H 0.5532 0.8773 0.2924 0.107 Uiso 1 1 calc R U . . .
H12F H 0.5111 0.8005 0.3296 0.107 Uiso 1 1 calc R U . . .
C13A C 0.4271(5) 0.7799(4) 0.4484(4) 0.0783(18) Uani 1 1 d . . . . .
H13D H 0.3631 0.8300 0.4362 0.117 Uiso 1 1 calc R U . . .
H13E H 0.4271 0.7296 0.4943 0.117 Uiso 1 1 calc R U . . .
H13F H 0.4460 0.7562 0.4073 0.117 Uiso 1 1 calc R U . . .
C14A C 0.4112(4) 0.8336(4) 0.5757(3) 0.0617(13) Uani 1 1 d . . . . .
H14D H 0.4169 0.8487 0.6192 0.093 Uiso 1 1 calc R U . . .
H14E H 0.4129 0.7709 0.5924 0.093 Uiso 1 1 calc R U . . .
H14F H 0.3509 0.8784 0.5469 0.093 Uiso 1 1 calc R U . . .
C15A C 0.5420(3) 0.9051(3) 0.6053(2) 0.0452(9) Uani 1 1 d . . . . .
H15D H 0.4745 0.9450 0.6042 0.068 Uiso 1 1 calc R U . . .
H15E H 0.5798 0.9418 0.5972 0.068 Uiso 1 1 calc R U . . .
H15F H 0.5618 0.8547 0.6540 0.068 Uiso 1 1 calc R U . . .
C16A C 0.8629(3) 0.7428(2) 0.5930(2) 0.0340(8) Uani 1 1 d . . . . .
C17A C 0.9500(3) 0.7042(3) 0.5568(2) 0.0359(8) Uani 1 1 d . . . . .
C18A C 1.0124(3) 0.7446(3) 0.5152(2) 0.0408(9) Uani 1 1 d . . . . .
H18A H 1.0005 0.8066 0.5091 0.049 Uiso 1 1 calc R U . . .
C19A C 1.0893(3) 0.6951(3) 0.4840(2) 0.0415(9) Uani 1 1 d . . . . .
C20A C 1.1059(3) 0.6017(3) 0.4943(2) 0.0410(9) Uani 1 1 d . . . . .
H20A H 1.1584 0.5674 0.4722 0.049 Uiso 1 1 calc R U . . .
C21A C 1.0494(3) 0.5605(3) 0.5343(2) 0.0352(8) Uani 1 1 d . . . . .
H21A H 1.0632 0.4980 0.5407 0.042 Uiso 1 1 calc R U . . .
C22A C 0.9698(3) 0.6106(2) 0.56656(19) 0.0333(7) Uani 1 1 d . . . . .
C23A C 0.8992(3) 0.5863(2) 0.6115(2) 0.0326(7) Uani 1 1 d . . . . .
C24A C 0.8889(3) 0.5013(3) 0.6406(2) 0.0373(8) Uani 1 1 d . . . . .
H24A H 0.9339 0.4475 0.6322 0.045 Uiso 1 1 calc R U . . .
C25A C 0.8121(3) 0.4986(3) 0.6813(2) 0.0406(9) Uani 1 1 d . . . . .
H25A H 0.8052 0.4414 0.7012 0.049 Uiso 1 1 calc R U . . .
C26A C 0.7426(3) 0.5766(3) 0.6951(2) 0.0407(9) Uani 1 1 d . . . . .
C27A C 0.7545(3) 0.6597(3) 0.6686(2) 0.0363(8) Uani 1 1 d . . . . .
H27A H 0.7088 0.7128 0.6776 0.044 Uiso 1 1 calc R U . . .
C28A C 0.8348(3) 0.6653(2) 0.6280(2) 0.0337(7) Uani 1 1 d . . . . .
C29A C 1.1535(4) 0.7376(4) 0.4348(3) 0.0538(11) Uani 1 1 d . . . . .
C30A C 1.1372(5) 0.8305(5) 0.4371(5) 0.086(2) Uani 1 1 d . . . . .
H30D H 1.0710 0.8738 0.4205 0.129 Uiso 1 1 calc R U . . .
H30E H 1.1797 0.8546 0.4039 0.129 Uiso 1 1 calc R U . . .
H30F H 1.1503 0.8239 0.4883 0.129 Uiso 1 1 calc R U . . .
C31A C 1.1307(6) 0.7497(6) 0.3538(4) 0.095(2) Uani 1 1 d . . . . .
H31D H 1.0645 0.7935 0.3381 0.143 Uiso 1 1 calc R U . . .
H31E H 1.1403 0.6895 0.3517 0.143 Uiso 1 1 calc R U . . .
H31F H 1.1730 0.7738 0.3202 0.143 Uiso 1 1 calc R U . . .
C32A C 1.2576(4) 0.6725(5) 0.4556(5) 0.092(2) Uani 1 1 d . . . . .
H32D H 1.2969 0.6970 0.4187 0.138 Uiso 1 1 calc R U . . .
H32E H 1.2677 0.6109 0.4564 0.138 Uiso 1 1 calc R U . . .
H32F H 1.2753 0.6675 0.5052 0.138 Uiso 1 1 calc R U . . .
C33A C 0.6550(3) 0.5680(3) 0.7364(3) 0.0462(10) Uani 1 1 d . . . . .
C34A C 0.5995(4) 0.5472(4) 0.6889(3) 0.0619(13) Uani 1 1 d . . . . .
H34D H 0.5442 0.5399 0.7149 0.093 Uiso 1 1 calc R U . . .
H34E H 0.6404 0.4897 0.6804 0.093 Uiso 1 1 calc R U . . .
H34F H 0.5781 0.5986 0.6408 0.093 Uiso 1 1 calc R U . . .
C35A C 0.5897(4) 0.6563(3) 0.7506(3) 0.0569(12) Uani 1 1 d . . . . .
H35D H 0.5647 0.7075 0.7028 0.085 Uiso 1 1 calc R U . . .
H35E H 0.6256 0.6719 0.7793 0.085 Uiso 1 1 calc R U . . .
H35F H 0.5367 0.6464 0.7789 0.085 Uiso 1 1 calc R U . . .
C36A C 0.6873(4) 0.4880(4) 0.8126(3) 0.0585(12) Uani 1 1 d . . . . .
H36D H 0.7246 0.5007 0.8426 0.088 Uiso 1 1 calc R U . . .
H36E H 0.7264 0.4297 0.8048 0.088 Uiso 1 1 calc R U . . .
H36F H 0.6314 0.4830 0.8389 0.088 Uiso 1 1 calc R U . . .
C37A C 0.8613(4) 0.9400(3) 0.5615(3) 0.0578(12) Uani 1 1 d . . . . .
H37D H 0.9045 0.9189 0.6048 0.087 Uiso 1 1 calc R U . . .
H37E H 0.8177 1.0051 0.5508 0.087 Uiso 1 1 calc R U . . .
H37F H 0.8983 0.9341 0.5180 0.087 Uiso 1 1 calc R U . . .
C38A C 0.7427(4) 0.8712(3) 0.6749(2) 0.0469(10) Uani 1 1 d . . . . .
H38C H 0.6961 0.8426 0.6863 0.056 Uiso 1 1 calc R U . . .
H38D H 0.7959 0.8320 0.7136 0.056 Uiso 1 1 calc R U . . .
C39A C 0.6947(4) 0.9668(3) 0.6823(3) 0.0546(11) Uani 1 1 d . . . . .
H39C H 0.7414 0.9948 0.6747 0.066 Uiso 1 1 calc R U . . .
H39D H 0.6422 1.0078 0.6431 0.066 Uiso 1 1 calc R U . . .
C40A C 0.6554(5) 0.9599(4) 0.7589(3) 0.0767(18) Uani 1 1 d . . . . .
H40D H 0.6049 0.9375 0.7646 0.115 Uiso 1 1 calc R U . . .
H40E H 0.6295 1.0213 0.7634 0.115 Uiso 1 1 calc R U . . .
H40F H 0.7065 0.9164 0.7978 0.115 Uiso 1 1 calc R U . . .
Zr1A Zr 0.79526(2) 0.73783(2) 0.48851(2) 0.03125(8) Uani 1 1 d . . . . .
Si1A Si 0.79060(8) 0.86629(7) 0.58218(6) 0.0366(2) Uani 1 1 d . . . . .
Cl1A Cl 0.89255(7) 0.71103(6) 0.38602(5) 0.0398(2) Uani 1 1 d . . . . .
Cl2A Cl 0.72161(7) 0.63384(6) 0.49734(5) 0.0408(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.442(7) . ?
C1 C8 1.449(7) . ?
C1 Si1 1.914(5) . ?
C1 Zr1 2.496(4) . ?
C2 C3 1.413(7) . ?
C2 C10 1.537(8) . ?
C2 Zr1 2.497(5) . ?
C3 C9 1.412(8) . ?
C3 C11 1.514(7) . ?
C3 Zr1 2.539(4) . ?
C4 C5 1.347(10) . ?
C4 C9 1.447(8) . ?
C4 C12 1.517(9) . ?
C5 C6 1.448(10) . ?
C5 C13 1.543(9) . ?
C6 C7 1.364(8) . ?
C6 C14 1.518(9) . ?
C7 C8 1.451(8) . ?
C7 C15 1.511(8) . ?
C8 C9 1.442(7) . ?
C8 Zr1 2.581(4) . ?
C9 Zr1 2.581(5) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.441(6) . ?
C16 C28 1.464(6) . ?
C16 Si1 1.867(4) . ?
C16 Zr1 2.390(4) . ?
C17 C18 1.424(6) . ?
C17 C22 1.435(5) . ?
C17 Zr1 2.576(4) . ?
C18 C19 1.359(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.427(6) . ?
C19 C29 1.544(6) . ?
C20 C21 1.367(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(6) . ?
C22 Zr1 2.784(4) . ?
C23 C24 1.422(5) . ?
C23 C28 1.426(5) . ?
C23 Zr1 2.758(4) . ?
C24 C25 1.362(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 C33 1.540(6) . ?
C27 C28 1.420(6) . ?
C27 H27 0.9500 . ?
C28 Zr1 2.521(4) . ?
C29 C31 1.514(9) . ?
C29 C30 1.519(7) . ?
C29 C32 1.529(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.533(7) . ?
C33 C36 1.536(8) . ?
C33 C34 1.538(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si1 1.859(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.527(8) . ?
C38 Si1 1.898(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Zr1 Cl2 2.4164(11) . ?
Zr1 Cl1 2.4243(10) . ?
C1A C2A 1.453(6) . ?
C1A C8A 1.462(6) . ?
C1A Si1A 1.904(4) . ?
C1A Zr1A 2.496(4) . ?
C2A C3A 1.407(6) . ?
C2A C10A 1.514(6) . ?
C2A Zr1A 2.491(4) . ?
C3A C9A 1.427(6) . ?
C3A C11A 1.505(6) . ?
C3A Zr1A 2.553(4) . ?
C4A C5A 1.379(8) . ?
C4A C9A 1.433(6) . ?
C4A C12A 1.514(7) . ?
C5A C6A 1.443(7) . ?
C5A C13A 1.512(7) . ?
C6A C7A 1.360(6) . ?
C6A C14A 1.515(7) . ?
C7A C8A 1.447(6) . ?
C7A C15A 1.509(6) . ?
C8A C9A 1.431(6) . ?
C8A Zr1A 2.602(4) . ?
C9A Zr1A 2.606(4) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C28A 1.462(5) . ?
C16A C17A 1.469(6) . ?
C16A Si1A 1.860(4) . ?
C16A Zr1A 2.390(4) . ?
C17A C22A 1.424(5) . ?
C17A C18A 1.429(6) . ?
C17A Zr1A 2.587(4) . ?
C18A C19A 1.374(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.431(6) . ?
C19A C29A 1.524(6) . ?
C20A C21A 1.353(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.414(5) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.432(6) . ?
C22A Zr1A 2.793(3) . ?
C23A C24A 1.412(5) . ?
C23A C28A 1.424(5) . ?
C23A Zr1A 2.772(3) . ?
C24A C25A 1.367(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.413(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.395(6) . ?
C26A C33A 1.540(6) . ?
C27A C28A 1.423(6) . ?
C27A H27A 0.9500 . ?
C28A Zr1A 2.527(4) . ?
C29A C30A 1.501(8) . ?
C29A C32A 1.518(8) . ?
C29A C31A 1.550(9) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A C34A 1.521(7) . ?
C33A C35A 1.525(7) . ?
C33A C36A 1.541(6) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A Si1A 1.894(5) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A C39A 1.530(6) . ?
C38A Si1A 1.883(4) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.525(7) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
Zr1A Cl2A 2.4092(10) . ?
Zr1A Cl1A 2.4273(10) . ?

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 C8 104.6(4) . . ?
C2 C1 Si1 121.5(4) . . ?
C8 C1 Si1 128.5(4) . . ?
C2 C1 Zr1 73.3(2) . . ?
C8 C1 Zr1 76.7(2) . . ?
Si1 C1 Zr1 94.69(18) . . ?
C3 C2 C1 110.1(5) . . ?
C3 C2 C10 123.4(4) . . ?
C1 C2 C10 126.4(4) . . ?
C3 C2 Zr1 75.4(3) . . ?
C1 C2 Zr1 73.2(3) . . ?
C10 C2 Zr1 120.7(3) . . ?
C9 C3 C2 108.6(4) . . ?
C9 C3 C11 128.9(5) . . ?
C2 C3 C11 122.0(5) . . ?
C9 C3 Zr1 75.6(3) . . ?
C2 C3 Zr1 72.1(3) . . ?
C11 C3 Zr1 124.6(3) . . ?
C5 C4 C9 117.2(5) . . ?
C5 C4 C12 125.1(6) . . ?
C9 C4 C12 117.5(6) . . ?
C4 C5 C6 122.3(6) . . ?
C4 C5 C13 121.2(7) . . ?
C6 C5 C13 116.5(7) . . ?
C7 C6 C5 122.1(6) . . ?
C7 C6 C14 120.1(6) . . ?
C5 C6 C14 117.7(6) . . ?
C6 C7 C8 117.6(5) . . ?
C6 C7 C15 122.0(5) . . ?
C8 C7 C15 119.4(5) . . ?
C9 C8 C1 109.4(5) . . ?
C9 C8 C7 118.7(5) . . ?
C1 C8 C7 131.4(4) . . ?
C9 C8 Zr1 73.8(3) . . ?
C1 C8 Zr1 70.2(2) . . ?
C7 C8 Zr1 128.9(3) . . ?
C3 C9 C8 107.1(5) . . ?
C3 C9 C4 131.7(5) . . ?
C8 C9 C4 121.1(5) . . ?
C3 C9 Zr1 72.4(3) . . ?
C8 C9 Zr1 73.8(3) . . ?
C4 C9 Zr1 120.9(3) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C28 105.3(3) . . ?
C17 C16 Si1 127.1(3) . . ?
C28 C16 Si1 126.6(3) . . ?
C17 C16 Zr1 80.3(2) . . ?
C28 C16 Zr1 77.6(2) . . ?
Si1 C16 Zr1 99.52(17) . . ?
C18 C17 C22 117.7(4) . . ?
C18 C17 C16 132.8(4) . . ?
C22 C17 C16 109.4(3) . . ?
C18 C17 Zr1 119.7(3) . . ?
C22 C17 Zr1 82.7(2) . . ?
C16 C17 Zr1 66.2(2) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 C29 123.3(4) . . ?
C20 C19 C29 117.4(4) . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 131.5(3) . . ?
C21 C22 C17 120.6(4) . . ?
C23 C22 C17 107.9(3) . . ?
C21 C22 Zr1 125.0(3) . . ?
C23 C22 Zr1 74.2(2) . . ?
C17 C22 Zr1 66.6(2) . . ?
C22 C23 C24 131.4(4) . . ?
C22 C23 C28 108.4(3) . . ?
C24 C23 C28 120.2(4) . . ?
C22 C23 Zr1 76.2(2) . . ?
C24 C23 Zr1 124.7(3) . . ?
C28 C23 Zr1 65.3(2) . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 C33 123.0(4) . . ?
C25 C26 C33 117.2(4) . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 119.0(4) . . ?
C27 C28 C16 132.0(4) . . ?
C23 C28 C16 108.9(4) . . ?
C27 C28 Zr1 113.6(3) . . ?
C23 C28 Zr1 83.7(2) . . ?
C16 C28 Zr1 67.8(2) . . ?
C31 C29 C30 108.9(6) . . ?
C31 C29 C32 111.1(7) . . ?
C30 C29 C32 107.9(5) . . ?
C31 C29 C19 108.4(4) . . ?
C30 C29 C19 111.5(4) . . ?
C32 C29 C19 109.0(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 108.5(5) . . ?
C35 C33 C34 108.0(5) . . ?
C36 C33 C34 110.8(5) . . ?
C35 C33 C26 112.2(4) . . ?
C36 C33 C26 109.4(4) . . ?
C34 C33 C26 107.9(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 Si1 114.1(4) . . ?
C39 C38 H38A 108.7 . . ?
Si1 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
Si1 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 113.5(6) . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 Zr1 Cl2 124.20(10) . . ?
C16 Zr1 Cl1 118.76(11) . . ?
Cl2 Zr1 Cl1 97.82(4) . . ?
C16 Zr1 C1 69.99(14) . . ?
Cl2 Zr1 C1 125.53(13) . . ?
Cl1 Zr1 C1 121.61(12) . . ?
C16 Zr1 C2 90.24(14) . . ?
Cl2 Zr1 C2 133.97(13) . . ?
Cl1 Zr1 C2 88.58(11) . . ?
C1 Zr1 C2 33.58(15) . . ?
C16 Zr1 C28 34.55(13) . . ?
Cl2 Zr1 C28 89.70(9) . . ?
Cl1 Zr1 C28 130.61(10) . . ?
C1 Zr1 C28 90.62(13) . . ?
C2 Zr1 C28 119.85(13) . . ?
C16 Zr1 C3 122.02(14) . . ?
Cl2 Zr1 C3 103.77(13) . . ?
Cl1 Zr1 C3 79.81(12) . . ?
C1 Zr1 C3 55.39(14) . . ?
C2 Zr1 C3 32.57(16) . . ?
C28 Zr1 C3 145.23(13) . . ?
C16 Zr1 C17 33.48(13) . . ?
Cl2 Zr1 C17 129.44(9) . . ?
Cl1 Zr1 C17 85.96(9) . . ?
C1 Zr1 C17 92.17(14) . . ?
C2 Zr1 C17 96.36(15) . . ?
C28 Zr1 C17 53.85(13) . . ?
C3 Zr1 C17 126.34(16) . . ?
C16 Zr1 C8 90.96(15) . . ?
Cl2 Zr1 C8 92.66(12) . . ?
Cl1 Zr1 C8 133.07(11) . . ?
C1 Zr1 C8 33.11(17) . . ?
C2 Zr1 C8 53.51(17) . . ?
C28 Zr1 C8 94.85(14) . . ?
C3 Zr1 C8 53.27(15) . . ?
C17 Zr1 C8 120.85(14) . . ?
C16 Zr1 C9 122.54(14) . . ?
Cl2 Zr1 C9 80.82(12) . . ?
Cl1 Zr1 C9 104.79(13) . . ?
C1 Zr1 C9 55.35(15) . . ?
C2 Zr1 C9 53.67(18) . . ?
C28 Zr1 C9 124.59(15) . . ?
C3 Zr1 C9 31.99(19) . . ?
C17 Zr1 C9 146.90(14) . . ?
C8 Zr1 C9 32.45(15) . . ?
C16 Zr1 C23 53.79(12) . . ?
Cl2 Zr1 C23 79.28(9) . . ?
Cl1 Zr1 C23 102.89(9) . . ?
C1 Zr1 C23 120.40(13) . . ?
C2 Zr1 C23 143.53(14) . . ?
C28 Zr1 C23 30.93(11) . . ?
C3 Zr1 C23 175.71(13) . . ?
C17 Zr1 C23 51.11(12) . . ?
C8 Zr1 C23 124.02(14) . . ?
C9 Zr1 C23 147.73(16) . . ?
C16 Zr1 C22 53.32(12) . . ?
Cl2 Zr1 C22 100.18(8) . . ?
Cl1 Zr1 C22 79.44(8) . . ?
C1 Zr1 C22 121.30(13) . . ?
C2 Zr1 C22 125.74(15) . . ?
C28 Zr1 C22 51.22(12) . . ?
C3 Zr1 C22 150.11(16) . . ?
C17 Zr1 C22 30.75(11) . . ?
C8 Zr1 C22 143.10(13) . . ?
C9 Zr1 C22 175.52(14) . . ?
C23 Zr1 C22 29.62(12) . . ?
C37 Si1 C16 109.8(2) . . ?
C37 Si1 C38 103.0(2) . . ?
C16 Si1 C38 114.1(2) . . ?
C37 Si1 C1 121.2(2) . . ?
C16 Si1 C1 95.69(18) . . ?
C38 Si1 C1 113.4(2) . . ?
C2A C1A C8A 104.4(3) . . ?
C2A C1A Si1A 121.0(3) . . ?
C8A C1A Si1A 129.4(3) . . ?
C2A C1A Zr1A 72.9(2) . . ?
C8A C1A Zr1A 77.4(2) . . ?
Si1A C1A Zr1A 94.60(15) . . ?
C3A C2A C1A 110.9(4) . . ?
C3A C2A C10A 122.7(4) . . ?
C1A C2A C10A 126.4(4) . . ?
C3A C2A Zr1A 76.3(2) . . ?
C1A C2A Zr1A 73.2(2) . . ?
C10A C2A Zr1A 120.2(3) . . ?
C2A C3A C9A 107.3(4) . . ?
C2A C3A C11A 123.6(5) . . ?
C9A C3A C11A 128.6(5) . . ?
C2A C3A Zr1A 71.4(2) . . ?
C9A C3A Zr1A 76.0(2) . . ?
C11A C3A Zr1A 124.3(3) . . ?
C5A C4A C9A 118.5(4) . . ?
C5A C4A C12A 122.9(5) . . ?
C9A C4A C12A 118.6(5) . . ?
C4A C5A C6A 120.4(4) . . ?
C4A C5A C13A 121.2(5) . . ?
C6A C5A C13A 118.3(5) . . ?
C7A C6A C5A 122.2(4) . . ?
C7A C6A C14A 120.6(5) . . ?
C5A C6A C14A 117.2(5) . . ?
C6A C7A C8A 118.2(4) . . ?
C6A C7A C15A 121.6(4) . . ?
C8A C7A C15A 119.4(4) . . ?
C9A C8A C7A 119.1(4) . . ?
C9A C8A C1A 108.6(4) . . ?
C7A C8A C1A 131.5(4) . . ?
C9A C8A Zr1A 74.2(2) . . ?
C7A C8A Zr1A 130.4(2) . . ?
C1A C8A Zr1A 69.4(2) . . ?
C3A C9A C8A 108.7(4) . . ?
C3A C9A C4A 131.0(4) . . ?
C8A C9A C4A 120.3(4) . . ?
C3A C9A Zr1A 71.9(2) . . ?
C8A C9A Zr1A 73.9(2) . . ?
C4A C9A Zr1A 120.8(3) . . ?
C2A C10A H10D 109.5 . . ?
C2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C3A C11A H11D 109.5 . . ?
C3A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C3A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C4A C12A H12D 109.5 . . ?
C4A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C4A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C5A C13A H13D 109.5 . . ?
C5A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C5A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C6A C14A H14D 109.5 . . ?
C6A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C6A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C7A C15A H15D 109.5 . . ?
C7A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C7A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C28A C16A C17A 104.3(3) . . ?
C28A C16A Si1A 126.4(3) . . ?
C17A C16A Si1A 128.4(3) . . ?
C28A C16A Zr1A 77.9(2) . . ?
C17A C16A Zr1A 80.3(2) . . ?
Si1A C16A Zr1A 99.36(15) . . ?
C22A C17A C18A 118.8(4) . . ?
C22A C17A C16A 109.8(3) . . ?
C18A C17A C16A 131.4(4) . . ?
C22A C17A Zr1A 82.9(2) . . ?
C18A C17A Zr1A 118.1(3) . . ?
C16A C17A Zr1A 65.6(2) . . ?
C19A C18A C17A 121.0(4) . . ?
C19A C18A H18A 119.5 . . ?
C17A C18A H18A 119.5 . . ?
C18A C19A C20A 118.4(4) . . ?
C18A C19A C29A 122.7(4) . . ?
C20A C19A C29A 118.7(4) . . ?
C21A C20A C19A 122.3(4) . . ?
C21A C20A H20A 118.9 . . ?
C19A C20A H20A 118.9 . . ?
C20A C21A C22A 120.0(4) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C17A 119.5(4) . . ?
C21A C22A C23A 132.7(3) . . ?
C17A C22A C23A 107.8(3) . . ?
C21A C22A Zr1A 124.3(2) . . ?
C17A C22A Zr1A 66.7(2) . . ?
C23A C22A Zr1A 74.3(2) . . ?
C24A C23A C28A 120.9(4) . . ?
C24A C23A C22A 130.8(4) . . ?
C28A C23A C22A 108.3(3) . . ?
C24A C23A Zr1A 125.5(3) . . ?
C28A C23A Zr1A 65.06(19) . . ?
C22A C23A Zr1A 75.90(19) . . ?
C25A C24A C23A 118.1(4) . . ?
C25A C24A H24A 121.0 . . ?
C23A C24A H24A 121.0 . . ?
C24A C25A C26A 123.3(4) . . ?
C24A C25A H25A 118.3 . . ?
C26A C25A H25A 118.3 . . ?
C27A C26A C25A 118.6(4) . . ?
C27A C26A C33A 122.2(4) . . ?
C25A C26A C33A 119.1(4) . . ?
C26A C27A C28A 120.2(4) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A H27A 119.9 . . ?
C27A C28A C23A 118.7(3) . . ?
C27A C28A C16A 131.4(4) . . ?
C23A C28A C16A 109.8(3) . . ?
C27A C28A Zr1A 112.2(2) . . ?
C23A C28A Zr1A 84.2(2) . . ?
C16A C28A Zr1A 67.6(2) . . ?
C30A C29A C32A 109.4(5) . . ?
C30A C29A C19A 113.3(4) . . ?
C32A C29A C19A 111.0(5) . . ?
C30A C29A C31A 108.7(6) . . ?
C32A C29A C31A 107.7(6) . . ?
C19A C29A C31A 106.4(4) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C34A C33A C35A 108.8(4) . . ?
C34A C33A C26A 108.2(4) . . ?
C35A C33A C26A 112.6(4) . . ?
C34A C33A C36A 109.6(4) . . ?
C35A C33A C36A 107.9(4) . . ?
C26A C33A C36A 109.7(4) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Si1A C37A H37D 109.5 . . ?
Si1A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
Si1A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C39A C38A Si1A 117.5(3) . . ?
C39A C38A H38C 107.9 . . ?
Si1A C38A H38C 107.9 . . ?
C39A C38A H38D 107.9 . . ?
Si1A C38A H38D 107.9 . . ?
H38C C38A H38D 107.2 . . ?
C40A C39A C38A 111.3(4) . . ?
C40A C39A H39C 109.4 . . ?
C38A C39A H39C 109.4 . . ?
C40A C39A H39D 109.4 . . ?
C38A C39A H39D 109.4 . . ?
H39C C39A H39D 108.0 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C16A Zr1A Cl2A 124.33(9) . . ?
C16A Zr1A Cl1A 119.59(10) . . ?
Cl2A Zr1A Cl1A 96.69(4) . . ?
C16A Zr1A C2A 90.07(13) . . ?
Cl2A Zr1A C2A 133.96(11) . . ?
Cl1A Zr1A C2A 89.40(10) . . ?
C16A Zr1A C1A 69.86(13) . . ?
Cl2A Zr1A C1A 125.16(10) . . ?
Cl1A Zr1A C1A 122.86(9) . . ?
C2A Zr1A C1A 33.89(13) . . ?
C16A Zr1A C28A 34.45(12) . . ?
Cl2A Zr1A C28A 89.93(9) . . ?
Cl1A Zr1A C28A 130.60(9) . . ?
C2A Zr1A C28A 119.71(13) . . ?
C1A Zr1A C28A 90.38(12) . . ?
C16A Zr1A C3A 121.75(13) . . ?
Cl2A Zr1A C3A 104.11(11) . . ?
Cl1A Zr1A C3A 79.71(10) . . ?
C2A Zr1A C3A 32.36(15) . . ?
C1A Zr1A C3A 55.60(13) . . ?
C28A Zr1A C3A 145.40(13) . . ?
C16A Zr1A C17A 34.05(13) . . ?
Cl2A Zr1A C17A 129.07(9) . . ?
Cl1A Zr1A C17A 86.23(9) . . ?
C2A Zr1A C17A 96.77(14) . . ?
C1A Zr1A C17A 92.96(13) . . ?
C28A Zr1A C17A 53.79(12) . . ?
C3A Zr1A C17A 126.24(14) . . ?
C16A Zr1A C8A 91.32(13) . . ?
Cl2A Zr1A C8A 92.20(9) . . ?
Cl1A Zr1A C8A 133.13(9) . . ?
C2A Zr1A C8A 53.73(13) . . ?
C1A Zr1A C8A 33.26(13) . . ?
C28A Zr1A C8A 95.18(12) . . ?
C3A Zr1A C8A 53.53(13) . . ?
C17A Zr1A C8A 121.97(12) . . ?
C16A Zr1A C9A 122.13(13) . . ?
Cl2A Zr1A C9A 81.34(10) . . ?
Cl1A Zr1A C9A 104.59(10) . . ?
C2A Zr1A C9A 53.14(14) . . ?
C1A Zr1A C9A 54.79(13) . . ?
C28A Zr1A C9A 124.79(13) . . ?
C3A Zr1A C9A 32.08(14) . . ?
C17A Zr1A C9A 146.97(12) . . ?
C8A Zr1A C9A 31.90(12) . . ?
C16A Zr1A C23A 53.82(11) . . ?
Cl2A Zr1A C23A 79.32(8) . . ?
Cl1A Zr1A C23A 102.88(9) . . ?
C2A Zr1A C23A 143.42(13) . . ?
C1A Zr1A C23A 120.11(12) . . ?
C28A Zr1A C23A 30.74(11) . . ?
C3A Zr1A C23A 175.53(13) . . ?
C17A Zr1A C23A 50.87(12) . . ?
C8A Zr1A C23A 123.99(12) . . ?
C9A Zr1A C23A 147.92(13) . . ?
C16A Zr1A C22A 53.68(12) . . ?
Cl2A Zr1A C22A 100.07(8) . . ?
Cl1A Zr1A C22A 79.42(8) . . ?
C2A Zr1A C22A 125.85(13) . . ?
C1A Zr1A C22A 121.64(12) . . ?
C28A Zr1A C22A 51.28(12) . . ?
C3A Zr1A C22A 149.60(13) . . ?
C17A Zr1A C22A 30.40(12) . . ?
C8A Zr1A C22A 143.73(11) . . ?
C9A Zr1A C22A 175.63(12) . . ?
C23A Zr1A C22A 29.81(11) . . ?
C16A Si1A C38A 108.67(18) . . ?
C16A Si1A C37A 114.3(2) . . ?
C38A Si1A C37A 102.5(2) . . ?
C16A Si1A C1A 96.07(16) . . ?
C38A Si1A C1A 122.9(2) . . ?
C37A Si1A C1A 112.9(2) . . ?
C16A Si1A Zr1A 46.36(11) . . ?
C38A Si1A Zr1A 131.80(15) . . ?
C37A Si1A Zr1A 124.79(17) . . ?
C1A Si1A Zr1A 49.78(11) . . ?

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
C8 C1 C2 C3 -4.0(5) . . . . ?
Si1 C1 C2 C3 152.1(3) . . . . ?
Zr1 C1 C2 C3 66.9(3) . . . . ?
C8 C1 C2 C10 173.1(5) . . . . ?
Si1 C1 C2 C10 -30.9(6) . . . . ?
Zr1 C1 C2 C10 -116.0(5) . . . . ?
C8 C1 C2 Zr1 -70.9(3) . . . . ?
Si1 C1 C2 Zr1 85.2(3) . . . . ?
C1 C2 C3 C9 1.9(5) . . . . ?
C10 C2 C3 C9 -175.3(4) . . . . ?
Zr1 C2 C3 C9 67.4(3) . . . . ?
C1 C2 C3 C11 174.4(4) . . . . ?
C10 C2 C3 C11 -2.8(7) . . . . ?
Zr1 C2 C3 C11 -120.1(4) . . . . ?
C1 C2 C3 Zr1 -65.5(3) . . . . ?
C10 C2 C3 Zr1 117.3(5) . . . . ?
C9 C4 C5 C6 4.3(8) . . . . ?
C12 C4 C5 C6 179.0(6) . . . . ?
C9 C4 C5 C13 -177.5(5) . . . . ?
C12 C4 C5 C13 -2.8(9) . . . . ?
C4 C5 C6 C7 -3.8(9) . . . . ?
C13 C5 C6 C7 177.9(6) . . . . ?
C4 C5 C6 C14 174.4(6) . . . . ?
C13 C5 C6 C14 -3.9(8) . . . . ?
C5 C6 C7 C8 -3.4(8) . . . . ?
C14 C6 C7 C8 178.5(5) . . . . ?
C5 C6 C7 C15 165.5(5) . . . . ?
C14 C6 C7 C15 -12.6(9) . . . . ?
C2 C1 C8 C9 4.6(5) . . . . ?
Si1 C1 C8 C9 -149.2(4) . . . . ?
Zr1 C1 C8 C9 -63.8(3) . . . . ?
C2 C1 C8 C7 -166.6(5) . . . . ?
Si1 C1 C8 C7 39.6(7) . . . . ?
Zr1 C1 C8 C7 124.9(5) . . . . ?
C2 C1 C8 Zr1 68.4(3) . . . . ?
Si1 C1 C8 Zr1 -85.4(3) . . . . ?
C6 C7 C8 C9 9.6(7) . . . . ?
C15 C7 C8 C9 -159.6(5) . . . . ?
C6 C7 C8 C1 -179.9(5) . . . . ?
C15 C7 C8 C1 10.9(8) . . . . ?
C6 C7 C8 Zr1 -82.3(6) . . . . ?
C15 C7 C8 Zr1 108.5(5) . . . . ?
C2 C3 C9 C8 1.0(5) . . . . ?
C11 C3 C9 C8 -170.7(5) . . . . ?
Zr1 C3 C9 C8 66.1(3) . . . . ?
C2 C3 C9 C4 178.9(5) . . . . ?
C11 C3 C9 C4 7.2(9) . . . . ?
Zr1 C3 C9 C4 -116.0(6) . . . . ?
C2 C3 C9 Zr1 -65.1(3) . . . . ?
C11 C3 C9 Zr1 123.1(5) . . . . ?
C1 C8 C9 C3 -3.6(5) . . . . ?
C7 C8 C9 C3 168.9(4) . . . . ?
Zr1 C8 C9 C3 -65.2(3) . . . . ?
C1 C8 C9 C4 178.2(4) . . . . ?
C7 C8 C9 C4 -9.3(7) . . . . ?
Zr1 C8 C9 C4 116.6(5) . . . . ?
C1 C8 C9 Zr1 61.6(3) . . . . ?
C7 C8 C9 Zr1 -125.9(4) . . . . ?
C5 C4 C9 C3 -175.4(5) . . . . ?
C12 C4 C9 C3 9.5(9) . . . . ?
C5 C4 C9 C8 2.3(8) . . . . ?
C12 C4 C9 C8 -172.9(5) . . . . ?
C5 C4 C9 Zr1 91.2(5) . . . . ?
C12 C4 C9 Zr1 -84.0(6) . . . . ?
C28 C16 C17 C18 -176.6(4) . . . . ?
Si1 C16 C17 C18 14.5(6) . . . . ?
Zr1 C16 C17 C18 109.2(4) . . . . ?
C28 C16 C17 C22 1.9(4) . . . . ?
Si1 C16 C17 C22 -167.0(3) . . . . ?
Zr1 C16 C17 C22 -72.3(3) . . . . ?
C28 C16 C17 Zr1 74.2(3) . . . . ?
Si1 C16 C17 Zr1 -94.7(3) . . . . ?
C22 C17 C18 C19 2.4(6) . . . . ?
C16 C17 C18 C19 -179.2(4) . . . . ?
Zr1 C17 C18 C19 -95.3(4) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C17 C18 C19 C29 178.3(4) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C29 C19 C20 C21 179.4(4) . . . . ?
C19 C20 C21 C22 2.0(6) . . . . ?
C20 C21 C22 C23 -179.0(4) . . . . ?
C20 C21 C22 C17 -0.5(6) . . . . ?
C20 C21 C22 Zr1 80.9(4) . . . . ?
C18 C17 C22 C21 -1.6(5) . . . . ?
C16 C17 C22 C21 179.6(3) . . . . ?
Zr1 C17 C22 C21 118.1(3) . . . . ?
C18 C17 C22 C23 177.2(3) . . . . ?
C16 C17 C22 C23 -1.6(4) . . . . ?
Zr1 C17 C22 C23 -63.1(3) . . . . ?
C18 C17 C22 Zr1 -119.7(3) . . . . ?
C16 C17 C22 Zr1 61.5(3) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
C17 C22 C23 C24 -177.4(4) . . . . ?
Zr1 C22 C23 C24 124.4(4) . . . . ?
C21 C22 C23 C28 179.2(4) . . . . ?
C17 C22 C23 C28 0.6(4) . . . . ?
Zr1 C22 C23 C28 -57.7(3) . . . . ?
C21 C22 C23 Zr1 -123.1(4) . . . . ?
C17 C22 C23 Zr1 58.3(3) . . . . ?
C22 C23 C24 C25 179.3(4) . . . . ?
C28 C23 C24 C25 1.6(6) . . . . ?
Zr1 C23 C24 C25 -77.8(4) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C25 C26 C27 -1.7(7) . . . . ?
C24 C25 C26 C33 178.1(4) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C33 C26 C27 C28 179.9(4) . . . . ?
C26 C27 C28 C23 2.9(6) . . . . ?
C26 C27 C28 C16 179.8(4) . . . . ?
C26 C27 C28 Zr1 99.1(4) . . . . ?
C22 C23 C28 C27 178.2(3) . . . . ?
C24 C23 C28 C27 -3.6(6) . . . . ?
Zr1 C23 C28 C27 113.6(4) . . . . ?
C22 C23 C28 C16 0.6(4) . . . . ?
C24 C23 C28 C16 178.9(3) . . . . ?
Zr1 C23 C28 C16 -64.0(3) . . . . ?
C22 C23 C28 Zr1 64.6(3) . . . . ?
C24 C23 C28 Zr1 -117.2(3) . . . . ?
C17 C16 C28 C27 -178.7(4) . . . . ?
Si1 C16 C28 C27 -9.7(6) . . . . ?
Zr1 C16 C28 C27 -102.5(4) . . . . ?
C17 C16 C28 C23 -1.6(4) . . . . ?
Si1 C16 C28 C23 167.4(3) . . . . ?
Zr1 C16 C28 C23 74.7(3) . . . . ?
C17 C16 C28 Zr1 -76.2(3) . . . . ?
Si1 C16 C28 Zr1 92.7(3) . . . . ?
C18 C19 C29 C31 -113.6(6) . . . . ?
C20 C19 C29 C31 65.7(7) . . . . ?
C18 C19 C29 C30 6.4(7) . . . . ?
C20 C19 C29 C30 -174.4(4) . . . . ?
C18 C19 C29 C32 125.5(6) . . . . ?
C20 C19 C29 C32 -55.3(6) . . . . ?
C27 C26 C33 C35 -3.9(7) . . . . ?
C25 C26 C33 C35 176.3(5) . . . . ?
C27 C26 C33 C36 -124.4(5) . . . . ?
C25 C26 C33 C36 55.8(6) . . . . ?
C27 C26 C33 C34 115.0(5) . . . . ?
C25 C26 C33 C34 -64.8(6) . . . . ?
Si1 C38 C39 C40 170.9(5) . . . . ?
C17 C16 Si1 C37 -146.0(4) . . . . ?
C28 C16 Si1 C37 47.4(4) . . . . ?
Zr1 C16 Si1 C37 129.0(2) . . . . ?
C17 C16 Si1 C38 -30.9(4) . . . . ?
C28 C16 Si1 C38 162.4(3) . . . . ?
Zr1 C16 Si1 C38 -116.0(2) . . . . ?
C17 C16 Si1 C1 87.9(4) . . . . ?
C28 C16 Si1 C1 -78.7(4) . . . . ?
Zr1 C16 Si1 C1 2.9(2) . . . . ?
C39 C38 Si1 C37 51.0(5) . . . . ?
C39 C38 Si1 C16 -68.0(5) . . . . ?
C39 C38 Si1 C1 -176.2(5) . . . . ?
C8A C1A C2A C3A -4.0(4) . . . . ?
Si1A C1A C2A C3A 152.6(3) . . . . ?
Zr1A C1A C2A C3A 67.6(3) . . . . ?
C8A C1A C2A C10A 172.9(4) . . . . ?
Si1A C1A C2A C10A -30.5(5) . . . . ?
Zr1A C1A C2A C10A -115.5(4) . . . . ?
C8A C1A C2A Zr1A -71.6(2) . . . . ?
Si1A C1A C2A Zr1A 85.0(2) . . . . ?
C1A C2A C3A C9A 2.4(4) . . . . ?
C10A C2A C3A C9A -174.6(4) . . . . ?
Zr1A C2A C3A C9A 68.1(3) . . . . ?
C1A C2A C3A C11A 175.0(4) . . . . ?
C10A C2A C3A C11A -2.0(6) . . . . ?
Zr1A C2A C3A C11A -119.3(4) . . . . ?
C1A C2A C3A Zr1A -65.7(3) . . . . ?
C10A C2A C3A Zr1A 117.3(4) . . . . ?
C9A C4A C5A C6A 6.8(6) . . . . ?
C12A C4A C5A C6A -175.3(4) . . . . ?
C9A C4A C5A C13A -175.0(4) . . . . ?
C12A C4A C5A C13A 2.9(7) . . . . ?
C4A C5A C6A C7A -6.9(7) . . . . ?
C13A C5A C6A C7A 174.8(4) . . . . ?
C4A C5A C6A C14A 170.3(4) . . . . ?
C13A C5A C6A C14A -8.0(6) . . . . ?
C5A C6A C7A C8A -2.2(6) . . . . ?
C14A C6A C7A C8A -179.3(4) . . . . ?
C5A C6A C7A C15A 167.3(4) . . . . ?
C14A C6A C7A C15A -9.8(6) . . . . ?
C6A C7A C8A C9A 11.0(5) . . . . ?
C15A C7A C8A C9A -158.7(3) . . . . ?
C6A C7A C8A C1A 179.5(4) . . . . ?
C15A C7A C8A C1A 9.8(6) . . . . ?
C6A C7A C8A Zr1A -82.7(4) . . . . ?
C15A C7A C8A Zr1A 107.6(4) . . . . ?
C2A C1A C8A C9A 4.0(4) . . . . ?
Si1A C1A C8A C9A -149.9(3) . . . . ?
Zr1A C1A C8A C9A -64.3(3) . . . . ?
C2A C1A C8A C7A -165.4(4) . . . . ?
Si1A C1A C8A C7A 40.7(6) . . . . ?
Zr1A C1A C8A C7A 126.3(4) . . . . ?
C2A C1A C8A Zr1A 68.3(2) . . . . ?
Si1A C1A C8A Zr1A -85.5(3) . . . . ?
C2A C3A C9A C8A 0.3(4) . . . . ?
C11A C3A C9A C8A -171.8(4) . . . . ?
Zr1A C3A C9A C8A 65.3(3) . . . . ?
C2A C3A C9A C4A 179.5(4) . . . . ?
C11A C3A C9A C4A 7.4(7) . . . . ?
Zr1A C3A C9A C4A -115.5(4) . . . . ?
C2A C3A C9A Zr1A -65.0(3) . . . . ?
C11A C3A C9A Zr1A 122.9(4) . . . . ?
C7A C8A C9A C3A 168.2(3) . . . . ?
C1A C8A C9A C3A -2.8(4) . . . . ?
Zr1A C8A C9A C3A -64.0(3) . . . . ?
C7A C8A C9A C4A -11.1(5) . . . . ?
C1A C8A C9A C4A 177.9(3) . . . . ?
Zr1A C8A C9A C4A 116.7(3) . . . . ?
C7A C8A C9A Zr1A -127.8(3) . . . . ?
C1A C8A C9A Zr1A 61.2(3) . . . . ?
C5A C4A C9A C3A -177.0(4) . . . . ?
C12A C4A C9A C3A 5.0(7) . . . . ?
C5A C4A C9A C8A 2.2(6) . . . . ?
C12A C4A C9A C8A -175.9(4) . . . . ?
C5A C4A C9A Zr1A 90.7(4) . . . . ?
C12A C4A C9A Zr1A -87.3(5) . . . . ?
C28A C16A C17A C22A 2.8(4) . . . . ?
Si1A C16A C17A C22A -166.4(3) . . . . ?
Zr1A C16A C17A C22A -72.0(3) . . . . ?
C28A C16A C17A C18A -178.3(4) . . . . ?
Si1A C16A C17A C18A 12.6(6) . . . . ?
Zr1A C16A C17A C18A 106.9(4) . . . . ?
C28A C16A C17A Zr1A 74.8(2) . . . . ?
Si1A C16A C17A Zr1A -94.3(3) . . . . ?
C22A C17A C18A C19A 1.1(6) . . . . ?
C16A C17A C18A C19A -177.8(4) . . . . ?
Zr1A C17A C18A C19A -96.6(4) . . . . ?
C17A C18A C19A C20A -0.2(6) . . . . ?
C17A C18A C19A C29A 175.6(4) . . . . ?
C18A C19A C20A C21A -1.0(6) . . . . ?
C29A C19A C20A C21A -176.9(4) . . . . ?
C19A C20A C21A C22A 1.2(6) . . . . ?
C20A C21A C22A C17A -0.3(5) . . . . ?
C20A C21A C22A C23A -179.2(4) . . . . ?
C20A C21A C22A Zr1A 80.3(4) . . . . ?
C18A C17A C22A C21A -0.8(5) . . . . ?
C16A C17A C22A C21A 178.3(3) . . . . ?
Zr1A C17A C22A C21A 117.4(3) . . . . ?
C18A C17A C22A C23A 178.3(3) . . . . ?
C16A C17A C22A C23A -2.6(4) . . . . ?
Zr1A C17A C22A C23A -63.4(3) . . . . ?
C18A C17A C22A Zr1A -118.3(4) . . . . ?
C16A C17A C22A Zr1A 60.8(2) . . . . ?
C21A C22A C23A C24A 2.7(7) . . . . ?
C17A C22A C23A C24A -176.3(4) . . . . ?
Zr1A C22A C23A C24A 125.1(4) . . . . ?
C21A C22A C23A C28A -179.7(4) . . . . ?
C17A C22A C23A C28A 1.3(4) . . . . ?
Zr1A C22A C23A C28A -57.3(2) . . . . ?
C21A C22A C23A Zr1A -122.4(4) . . . . ?
C17A C22A C23A Zr1A 58.6(2) . . . . ?
C28A C23A C24A C25A 3.8(5) . . . . ?
C22A C23A C24A C25A -178.7(4) . . . . ?
Zr1A C23A C24A C25A -76.0(4) . . . . ?
C23A C24A C25A C26A 0.4(6) . . . . ?
C24A C25A C26A C27A -2.6(6) . . . . ?
C24A C25A C26A C33A 175.4(4) . . . . ?
C25A C26A C27A C28A 0.5(6) . . . . ?
C33A C26A C27A C28A -177.4(4) . . . . ?
C26A C27A C28A C23A 3.6(5) . . . . ?
C26A C27A C28A C16A 178.3(4) . . . . ?
C26A C27A C28A Zr1A 99.2(4) . . . . ?
C24A C23A C28A C27A -5.8(5) . . . . ?
C22A C23A C28A C27A 176.3(3) . . . . ?
Zr1A C23A C28A C27A 112.1(3) . . . . ?
C24A C23A C28A C16A 178.4(3) . . . . ?
C22A C23A C28A C16A 0.4(4) . . . . ?
Zr1A C23A C28A C16A -63.7(2) . . . . ?
C24A C23A C28A Zr1A -117.9(3) . . . . ?
C22A C23A C28A Zr1A 64.1(3) . . . . ?
C17A C16A C28A C27A -177.1(4) . . . . ?
Si1A C16A C28A C27A -7.6(6) . . . . ?
Zr1A C16A C28A C27A -100.4(4) . . . . ?
C17A C16A C28A C23A -1.9(4) . . . . ?
Si1A C16A C28A C23A 167.5(3) . . . . ?
Zr1A C16A C28A C23A 74.7(3) . . . . ?
C17A C16A C28A Zr1A -76.6(2) . . . . ?
Si1A C16A C28A Zr1A 92.8(3) . . . . ?
C18A C19A C29A C30A 12.0(7) . . . . ?
C20A C19A C29A C30A -172.2(5) . . . . ?
C18A C19A C29A C32A 135.6(5) . . . . ?
C20A C19A C29A C32A -48.6(7) . . . . ?
C18A C19A C29A C31A -107.4(6) . . . . ?
C20A C19A C29A C31A 68.4(6) . . . . ?
C27A C26A C33A C34A 115.1(5) . . . . ?
C25A C26A C33A C34A -62.7(5) . . . . ?
C27A C26A C33A C35A -5.2(6) . . . . ?
C25A C26A C33A C35A 176.9(4) . . . . ?
C27A C26A C33A C36A -125.4(4) . . . . ?
C25A C26A C33A C36A 56.8(5) . . . . ?
Si1A C38A C39A C40A 177.2(4) . . . . ?
C28A C16A Si1A C38A 48.7(4) . . . . ?
C17A C16A Si1A C38A -144.4(3) . . . . ?
Zr1A C16A Si1A C38A 130.53(19) . . . . ?
C28A C16A Si1A C37A 162.4(3) . . . . ?
C17A C16A Si1A C37A -30.7(4) . . . . ?
Zr1A C16A Si1A C37A -115.7(2) . . . . ?
C28A C16A Si1A C1A -79.0(3) . . . . ?
C17A C16A Si1A C1A 87.9(4) . . . . ?
Zr1A C16A Si1A C1A 2.80(18) . . . . ?
C28A C16A Si1A Zr1A -81.8(3) . . . . ?
C17A C16A Si1A Zr1A 85.1(3) . . . . ?
C39A C38A Si1A C16A 170.2(4) . . . . ?
C39A C38A Si1A C37A 48.9(4) . . . . ?
C39A C38A Si1A C1A -79.2(4) . . . . ?
C39A C38A Si1A Zr1A -142.3(3) . . . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.078

_shelxl_version_number           2014-3

