# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2009174'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_I                   
;
PROBLEM: Atom C42             has ADP max/min Ratio .....        3.2 prolat
RESPONSE: Attempts to spilt this site did not result in an improved model.
;
_vrf_PLAT220_I                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.5 Ratio 
RESPONSE: Due to slight disorder about isobutyl groups that were not modeled
          as split sites.
;
_vrf_PLAT222_I                   
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.8 Ratio 
RESPONSE: Due to slight disorder about isobutyl groups that were not modeled
          as split sites.
;
_vrf_PLAT223_I                   
;
PROBLEM: Solv./Anion  Resd 2  H   Ueq(max)/Ueq(min) Range        5.1 Ratio 
RESPONSE: Due to slight disorder about isobutyl groups that were not modeled
          as split sites.
;
_vrf_PLAT241_I                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O4 Check 
RESPONSE: Attempts to spilt the O4 site did not result in an improved model.
;
_vrf_PLAT242_I                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C36 Check 
RESPONSE: Due to the disordered CH3 moieties bound to this carbon atom not 
          being modeled as split sites.
;
_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01013 Ang.  
RESPONSE: A result of weak high angle data and the number of disordered sites.
;
_vrf_PLAT911_I                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        173 Report
RESPONSE: ...
;
# end Validation Reply Form

_audit_creation_date             2019-12-09T15:23:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C68 H156 O28 Si14 Zr2'
_chemical_formula_weight         1997.62

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.346(2)
_cell_length_b                   17.309(3)
_cell_length_c                   23.753(4)
_cell_angle_alpha                86.026(2)
_cell_angle_beta                 89.280(2)
_cell_angle_gamma                76.624(2)
_cell_volume                     5325.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9214
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.43
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2128

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

_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7074
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.968

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_number            23146
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         26.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_Friedel_coverage         0
_reflns_number_total             23146
_reflns_number_gt                19625
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+6.4299P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23146
_refine_ls_number_parameters     1170
_refine_ls_number_restraints     1322
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component non-medohedral twin.
 The twin was determined using the program CELL NOW (Sheldrick, 1996).

 References: 
 Sheldrick, G.M. (1996). TWINABS University of Gottingen, Germany.

 There were four isobutyl groups in the structure that were positionally 
 disordered over two sites (A and B) with site occupanceis of 0.65 and 0.35,
 respectively. To help model these sites SIMU, RIGU and DFIX restraints were
 applied. 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.49618(3) 0.59796(2) 0.47567(2) 0.02369(13) Uani 1 1 d . . . . .
Zr2 Zr 1.00712(3) 0.90733(2) 0.97395(2) 0.02421(13) Uani 1 1 d . . . . .
Si1 Si 0.58489(10) 0.76282(7) 0.51271(6) 0.0272(3) Uani 1 1 d . . . . .
Si2 Si 0.76252(11) 0.73269(8) 0.42678(6) 0.0322(3) Uani 1 1 d . . . . .
Si3 Si 0.69069(10) 0.58905(7) 0.37917(5) 0.0285(3) Uani 1 1 d . . . . .
Si4 Si 0.36466(11) 0.74107(8) 0.37222(6) 0.0297(3) Uani 1 1 d . . . . .
Si5 Si 0.44680(11) 0.87791(7) 0.41999(6) 0.0336(3) Uani 1 1 d . . . . .
Si6 Si 0.62866(12) 0.84978(8) 0.33541(6) 0.0384(3) Uani 1 1 d . . . . .
Si7 Si 0.54908(12) 0.71080(9) 0.29066(6) 0.0365(3) Uani 1 1 d . . . . .
Si8 Si 1.13893(10) 0.78731(7) 0.87024(6) 0.0282(3) Uani 1 1 d . . . . .
Si9 Si 1.06300(11) 0.63736(7) 0.91815(6) 0.0318(3) Uani 1 1 d . . . . .
Si10 Si 0.92496(11) 0.73054(8) 1.01086(6) 0.0286(3) Uani 1 1 d . . . . .
Si11 Si 0.81094(10) 0.93203(7) 0.87925(6) 0.0275(3) Uani 1 1 d . . . . .
Si12 Si 0.95143(11) 0.83128(8) 0.78923(6) 0.0319(3) Uani 1 1 d . . . . .
Si13 Si 0.87910(11) 0.68027(8) 0.83377(6) 0.0333(3) Uani 1 1 d . . . . .
Si14 Si 0.74575(10) 0.77574(8) 0.92614(6) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.6150(3) 0.55761(19) 0.42408(13) 0.0325(7) Uani 1 1 d . . . . .
O2 O 0.7501(3) 0.6469(2) 0.40859(16) 0.0397(9) Uani 1 1 d . . . . .
O3 O 0.5675(2) 0.50287(18) 0.53737(13) 0.0261(6) Uani 1 1 d . . . . .
O4 O 0.5912(4) 0.7909(2) 0.29497(16) 0.0559(11) Uani 1 1 d . . . . .
O5 O 0.5506(3) 0.67978(18) 0.51177(14) 0.0296(7) Uani 1 1 d . . . . .
O6 O 0.3747(3) 0.82554(19) 0.39379(15) 0.0349(8) Uani 1 1 d . . . . .
O7 O 0.3685(3) 0.6091(2) 0.54285(15) 0.0359(8) Uani 1 1 d D . . . .
H7 H 0.377(4) 0.562(2) 0.5671(19) 0.043 Uiso 1 1 d D U . . .
O8 O 0.5339(3) 0.8912(2) 0.37377(16) 0.0471(9) Uani 1 1 d . . . . .
O9 O 0.4064(3) 0.67170(18) 0.42075(14) 0.0331(7) Uani 1 1 d . . . . .
O10 O 0.5033(3) 0.8310(2) 0.47596(14) 0.0379(8) Uani 1 1 d . . . . .
O11 O 0.4334(3) 0.7245(2) 0.31563(14) 0.0399(8) Uani 1 1 d . . . . .
O12 O 0.6980(3) 0.7542(2) 0.48349(15) 0.0362(8) Uani 1 1 d . . . . .
O13 O 0.7186(3) 0.7991(2) 0.37625(16) 0.0466(9) Uani 1 1 d . . . . .
O14 O 0.6227(3) 0.6394(2) 0.32668(15) 0.0423(9) Uani 1 1 d . . . . .
O15 O 0.8873(2) 0.95777(18) 0.92277(14) 0.0310(7) Uani 1 1 d . . . . .
O16 O 1.0083(3) 0.6671(2) 0.97622(14) 0.0375(8) Uani 1 1 d . . . . .
O17 O 1.0673(2) 1.01217(18) 0.96349(13) 0.0280(7) Uani 1 1 d . . . . .
O18 O 0.7873(3) 0.7210(2) 0.87480(16) 0.0435(9) Uani 1 1 d . . . . .
O19 O 1.0993(2) 0.84843(18) 0.91783(14) 0.0314(7) Uani 1 1 d . . . . .
O20 O 0.8749(3) 0.8961(2) 0.82560(15) 0.0419(8) Uani 1 1 d . . . . .
O21 O 1.1323(3) 0.88223(19) 1.04352(15) 0.0355(8) Uani 1 1 d D . . . .
H21 H 1.132(4) 0.9327(18) 1.058(2) 0.043 Uiso 1 1 d D U . . .
O22 O 0.9139(3) 0.7483(2) 0.79370(16) 0.0453(9) Uani 1 1 d . . . . .
O23 O 0.9566(3) 0.81496(18) 1.00691(15) 0.0299(7) Uani 1 1 d . . . . .
O24 O 1.0669(3) 0.8141(2) 0.81404(14) 0.0381(8) Uani 1 1 d . . . . .
O25 O 0.7589(3) 0.8649(2) 0.91026(15) 0.0367(8) Uani 1 1 d . . . . .
O26 O 1.1288(3) 0.6991(2) 0.89364(16) 0.0384(8) Uani 1 1 d . . . . .
O27 O 0.9764(3) 0.6327(2) 0.87186(16) 0.0425(8) Uani 1 1 d . . . . .
O28 O 0.8123(3) 0.7409(2) 0.98295(15) 0.0359(8) Uani 1 1 d . . . . .
C1 C 0.8983(4) 0.7331(4) 0.4391(2) 0.0445(12) Uani 1 1 d . . . . .
H1A H 0.940306 0.703865 0.40933 0.053 Uiso 1 1 calc R U . . .
H1AB H 0.905345 0.788868 0.43473 0.053 Uiso 1 1 calc R U . . .
C2 C 0.9427(5) 0.6975(5) 0.4954(3) 0.0616(17) Uani 1 1 d . . . . .
H2 H 0.897432 0.725344 0.525254 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9470(7) 0.6114(5) 0.5048(4) 0.097(3) Uani 1 1 d . . . . .
H3A H 0.986084 0.590361 0.539408 0.145 Uiso 1 1 calc R U . . .
H3B H 0.980892 0.583595 0.472706 0.145 Uiso 1 1 calc R U . . .
H3C H 0.876915 0.603249 0.508619 0.145 Uiso 1 1 calc R U . . .
C4 C 1.0518(6) 0.7143(7) 0.5022(4) 0.100(3) Uani 1 1 d . . . . .
H4A H 1.081381 0.690438 0.53868 0.15 Uiso 1 1 calc R U . . .
H4B H 1.045946 0.771952 0.500514 0.15 Uiso 1 1 calc R U . . .
H4C H 1.096534 0.691213 0.47172 0.15 Uiso 1 1 calc R U . . .
C5 C 0.7832(5) 0.5055(3) 0.3507(3) 0.0523(15) Uani 1 1 d . . . . .
H5A H 0.826995 0.475872 0.382119 0.063 Uiso 1 1 calc R U . . .
H5AB H 0.74457 0.469027 0.335699 0.063 Uiso 1 1 calc R U . . .
C6 C 0.8546(6) 0.5287(5) 0.3033(3) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.815175 0.580898 0.285763 0.087 Uiso 1 1 calc R U . . .
C7 C 0.9459(8) 0.5458(8) 0.3270(5) 0.147(5) Uani 1 1 d . . . . .
H7A H 0.980537 0.572957 0.297893 0.221 Uiso 1 1 calc R U . . .
H7B H 0.99272 0.495969 0.340898 0.221 Uiso 1 1 calc R U . . .
H7C H 0.926188 0.580187 0.358355 0.221 Uiso 1 1 calc R U . . .
C8 C 0.8735(8) 0.4762(7) 0.2574(4) 0.108(3) Uani 1 1 d . . . . .
H8A H 0.92282 0.492735 0.231025 0.162 Uiso 1 1 calc R U . . .
H8B H 0.808674 0.478849 0.237614 0.162 Uiso 1 1 calc R U . . .
H8C H 0.901756 0.421452 0.272594 0.162 Uiso 1 1 calc R U . . .
C9 C 0.2279(4) 0.7447(3) 0.3537(2) 0.0456(13) Uani 1 1 d . . . . .
H9A H 0.222202 0.689517 0.348952 0.055 Uiso 1 1 calc R U . . .
H9AB H 0.184722 0.763643 0.386372 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1817(5) 0.7955(4) 0.3017(3) 0.0590(17) Uani 1 1 d . . . . .
H10 H 0.229032 0.779677 0.269396 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0766(6) 0.7766(6) 0.2878(4) 0.098(3) Uani 1 1 d . . . . .
H11A H 0.045031 0.811046 0.255212 0.147 Uiso 1 1 calc R U . . .
H11B H 0.030796 0.786074 0.320437 0.147 Uiso 1 1 calc R U . . .
H11C H 0.08776 0.720757 0.279034 0.147 Uiso 1 1 calc R U . . .
C12 C 0.1701(8) 0.8810(5) 0.3063(5) 0.114(4) Uani 1 1 d . . . . .
H12A H 0.147842 0.909481 0.269888 0.171 Uiso 1 1 calc R U . . .
H12B H 0.236187 0.891197 0.317134 0.171 Uiso 1 1 calc R U . . .
H12C H 0.118392 0.899438 0.335072 0.171 Uiso 1 1 calc R U . . .
C13 C 0.3684(5) 0.9752(3) 0.4384(3) 0.0489(13) Uani 1 1 d . . . . .
H13A H 0.415852 1.007707 0.449571 0.059 Uiso 1 1 calc R U . . .
H13B H 0.332012 1.002129 0.403781 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2885(5) 0.9757(3) 0.4850(3) 0.0572(15) Uani 1 1 d . . . . .
H14 H 0.323062 0.93939 0.517135 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1974(6) 0.9450(4) 0.4675(4) 0.074(2) Uani 1 1 d . . . . .
H15A H 0.147729 0.948698 0.498533 0.112 Uiso 1 1 calc R U . . .
H15B H 0.220729 0.889298 0.458463 0.112 Uiso 1 1 calc R U . . .
H15C H 0.164475 0.97698 0.434229 0.112 Uiso 1 1 calc R U . . .
C16 C 0.2507(7) 1.0580(4) 0.5070(4) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.195647 1.056694 0.534532 0.125 Uiso 1 1 calc R U . . .
H16B H 0.224101 1.096594 0.475501 0.125 Uiso 1 1 calc R U . . .
H16C H 0.307862 1.073491 0.525147 0.125 Uiso 1 1 calc R U . . .
C17 C 0.6788(5) 0.9245(3) 0.2912(2) 0.0468(14) Uani 1 1 d . . . . .
H17A H 0.729421 0.89587 0.264644 0.056 Uiso 1 1 calc R U . . .
H17B H 0.620883 0.95753 0.26843 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7290(5) 0.9795(4) 0.3209(3) 0.0567(15) Uani 1 1 d . . . . .
H18 H 0.772474 0.947225 0.352038 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6527(9) 1.0431(6) 0.3467(5) 0.120(4) Uani 1 1 d . . . . .
H19A H 0.688609 1.074712 0.368329 0.18 Uiso 1 1 calc R U . . .
H19B H 0.607774 1.019181 0.371848 0.18 Uiso 1 1 calc R U . . .
H19C H 0.61118 1.077528 0.316927 0.18 Uiso 1 1 calc R U . . .
C20 C 0.7992(9) 1.0159(6) 0.2822(4) 0.126(4) Uani 1 1 d . . . . .
H20A H 0.814687 1.061823 0.299265 0.19 Uiso 1 1 calc R U . . .
H20B H 0.764953 1.033306 0.245729 0.19 Uiso 1 1 calc R U . . .
H20C H 0.863364 0.976278 0.2766 0.19 Uiso 1 1 calc R U . . .
C21 C 0.5473(5) 0.6893(4) 0.2159(2) 0.0511(14) Uani 1 1 d . . . . .
H21A H 0.516271 0.739567 0.19382 0.061 Uiso 1 1 calc R U . . .
H21B H 0.619514 0.672046 0.203252 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4899(7) 0.6264(4) 0.2008(3) 0.0707(19) Uani 1 1 d . . . . .
H22 H 0.421383 0.639754 0.219851 0.085 Uiso 1 1 calc R U . . .
C23 C 0.5404(9) 0.5455(5) 0.2222(4) 0.122(4) Uani 1 1 d . . . . .
H23A H 0.500669 0.508137 0.2107 0.182 Uiso 1 1 calc R U . . .
H23B H 0.544167 0.543138 0.263463 0.182 Uiso 1 1 calc R U . . .
H23C H 0.610119 0.531122 0.206687 0.182 Uiso 1 1 calc R U . . .
C24 C 0.4684(10) 0.6303(7) 0.1384(4) 0.129(4) Uani 1 1 d . . . . .
H24A H 0.418813 0.598139 0.131426 0.193 Uiso 1 1 calc R U . . .
H24B H 0.532586 0.609641 0.118344 0.193 Uiso 1 1 calc R U . . .
H24C H 0.439707 0.685699 0.124774 0.193 Uiso 1 1 calc R U . . .
C25 C 0.5868(4) 0.7985(3) 0.5843(2) 0.0395(11) Uani 1 1 d . U . . .
H25A H 0.565975 0.85736 0.580569 0.047 Uiso 0.654(6) 1 calc R U P A 1
H25B H 0.532819 0.779849 0.60663 0.047 Uiso 0.654(6) 1 calc R U P A 1
H25C H 0.619383 0.844538 0.581413 0.047 Uiso 0.346(6) 1 calc R U P A 2
H25D H 0.514503 0.818638 0.595874 0.047 Uiso 0.346(6) 1 calc R U P A 2
C26A C 0.6878(8) 0.7751(5) 0.6196(3) 0.050(2) Uani 0.654(6) 1 d D U P A 1
H26A H 0.740827 0.797321 0.598068 0.06 Uiso 0.654(6) 1 calc R U P A 1
C27A C 0.6692(12) 0.8166(7) 0.6745(4) 0.070(3) Uani 0.654(6) 1 d D U P A 1
H27A H 0.731459 0.80109 0.697967 0.105 Uiso 0.654(6) 1 calc R U P A 1
H27B H 0.611757 0.801085 0.694731 0.105 Uiso 0.654(6) 1 calc R U P A 1
H27C H 0.652563 0.874412 0.666097 0.105 Uiso 0.654(6) 1 calc R U P A 1
C28A C 0.7298(13) 0.6865(7) 0.6285(9) 0.064(4) Uani 0.654(6) 1 d D U P A 1
H28A H 0.791492 0.675819 0.652354 0.096 Uiso 0.654(6) 1 calc R U P A 1
H28B H 0.747526 0.664061 0.591953 0.096 Uiso 0.654(6) 1 calc R U P A 1
H28C H 0.677558 0.662078 0.647006 0.096 Uiso 0.654(6) 1 calc R U P A 1
C26B C 0.6406(12) 0.7409(10) 0.6315(6) 0.039(3) Uani 0.346(6) 1 d D U P A 2
H26B H 0.604383 0.696524 0.63746 0.047 Uiso 0.346(6) 1 calc R U P A 2
C27B C 0.636(2) 0.7832(16) 0.6861(8) 0.083(7) Uani 0.346(6) 1 d D U P A 2
H27D H 0.677077 0.747078 0.715281 0.124 Uiso 0.346(6) 1 calc R U P A 2
H27E H 0.564616 0.799066 0.698535 0.124 Uiso 0.346(6) 1 calc R U P A 2
H27F H 0.664361 0.830569 0.67946 0.124 Uiso 0.346(6) 1 calc R U P A 2
C28B C 0.7522(18) 0.7062(18) 0.6199(18) 0.061(7) Uani 0.346(6) 1 d D U P A 2
H28D H 0.782834 0.670698 0.652169 0.091 Uiso 0.346(6) 1 calc R U P A 2
H28E H 0.788499 0.749235 0.613734 0.091 Uiso 0.346(6) 1 calc R U P A 2
H28F H 0.758155 0.676028 0.586069 0.091 Uiso 0.346(6) 1 calc R U P A 2
C29 C 0.3111(4) 0.6701(3) 0.5779(2) 0.0404(12) Uani 1 1 d . . . . .
H29 H 0.243144 0.657629 0.587527 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2924(5) 0.7477(3) 0.5432(3) 0.0555(16) Uani 1 1 d . . . . .
H30A H 0.248983 0.789436 0.564316 0.083 Uiso 1 1 calc R U . . .
H30B H 0.257526 0.742828 0.507931 0.083 Uiso 1 1 calc R U . . .
H30C H 0.358323 0.761454 0.53447 0.083 Uiso 1 1 calc R U . . .
C31 C 0.3680(6) 0.6710(4) 0.6309(3) 0.0629(17) Uani 1 1 d . . . . .
H31A H 0.333265 0.716689 0.651598 0.094 Uiso 1 1 calc R U . . .
H31B H 0.438487 0.675205 0.621983 0.094 Uiso 1 1 calc R U . . .
H31C H 0.369776 0.621693 0.654185 0.094 Uiso 1 1 calc R U . . .
C32 C 0.6465(5) 0.5125(4) 0.5753(3) 0.0531(15) Uani 1 1 d . . . . .
H32 H 0.649274 0.569818 0.571266 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7491(5) 0.4655(5) 0.5590(4) 0.079(2) Uani 1 1 d . . . . .
H33A H 0.801735 0.474889 0.584342 0.118 Uiso 1 1 calc R U . . .
H33B H 0.764234 0.48184 0.520077 0.118 Uiso 1 1 calc R U . . .
H33C H 0.749002 0.408763 0.561738 0.118 Uiso 1 1 calc R U . . .
C34 C 0.6178(6) 0.4952(4) 0.6352(3) 0.069(2) Uani 1 1 d . . . . .
H34A H 0.668373 0.507518 0.660578 0.103 Uiso 1 1 calc R U . . .
H34B H 0.617001 0.438725 0.641217 0.103 Uiso 1 1 calc R U . . .
H34C H 0.549352 0.527878 0.642887 0.103 Uiso 1 1 calc R U . . .
C35 C 1.2743(4) 0.7858(3) 0.8519(2) 0.0416(12) Uani 1 1 d . . . . .
H35A H 1.281756 0.84152 0.84912 0.05 Uiso 1 1 calc R U . . .
H35B H 1.317919 0.757771 0.883875 0.05 Uiso 1 1 calc R U . . .
C36 C 1.3187(5) 0.7473(4) 0.7974(3) 0.0612(17) Uani 1 1 d . . . . .
H36 H 1.275243 0.776068 0.765029 0.073 Uiso 1 1 calc R U . . .
C37 C 1.4274(7) 0.7571(7) 0.7875(4) 0.114(4) Uani 1 1 d . . . . .
H37A H 1.448379 0.74406 0.748975 0.171 Uiso 1 1 calc R U . . .
H37B H 1.474148 0.721298 0.81449 0.171 Uiso 1 1 calc R U . . .
H37C H 1.429999 0.812277 0.792668 0.171 Uiso 1 1 calc R U . . .
C38 C 1.3161(9) 0.6626(5) 0.7980(4) 0.103(3) Uani 1 1 d . . . . .
H38A H 1.357733 0.638134 0.766868 0.155 Uiso 1 1 calc R U . . .
H38B H 1.244831 0.658045 0.793691 0.155 Uiso 1 1 calc R U . . .
H38C H 1.344043 0.635379 0.833953 0.155 Uiso 1 1 calc R U . . .
C39 C 1.1463(5) 0.5360(3) 0.9320(3) 0.0470(13) Uani 1 1 d . . . . .
H39A H 1.101387 0.499166 0.942655 0.056 Uiso 1 1 calc R U . . .
H39B H 1.18079 0.51907 0.896285 0.056 Uiso 1 1 calc R U . . .
C40 C 1.2290(5) 0.5255(3) 0.9775(3) 0.0616(18) Uani 1 1 d . . . . .
H40 H 1.196247 0.551475 1.011587 0.074 Uiso 1 1 calc R U . . .
C41 C 1.3182(6) 0.5628(5) 0.9600(4) 0.087(2) Uani 1 1 d . . . . .
H41A H 1.363874 0.560073 0.992449 0.13 Uiso 1 1 calc R U . . .
H41B H 1.291438 0.618596 0.946726 0.13 Uiso 1 1 calc R U . . .
H41C H 1.356836 0.533837 0.929599 0.13 Uiso 1 1 calc R U . . .
C42 C 1.2722(9) 0.4373(4) 0.9942(5) 0.132(5) Uani 1 1 d . . . . .
H42A H 1.317132 0.431785 1.027205 0.198 Uiso 1 1 calc R U . . .
H42B H 1.31183 0.411852 0.962672 0.198 Uiso 1 1 calc R U . . .
H42C H 1.215271 0.411569 1.003258 0.198 Uiso 1 1 calc R U . . .
C43 C 0.9241(4) 0.6882(3) 1.0850(2) 0.0388(11) Uani 1 1 d . . . . .
H43A H 0.889779 0.643258 1.08503 0.047 Uiso 1 1 calc R U . . .
H43B H 0.996565 0.665546 1.096439 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8738(5) 0.7414(3) 1.1306(2) 0.0451(12) Uani 1 1 d . . . . .
H44 H 0.907685 0.787345 1.129791 0.054 Uiso 1 1 calc R U . . .
C45 C 0.7601(5) 0.7756(5) 1.1203(3) 0.0674(19) Uani 1 1 d . . . . .
H45A H 0.731471 0.80866 1.151196 0.101 Uiso 1 1 calc R U . . .
H45B H 0.724717 0.732098 1.11865 0.101 Uiso 1 1 calc R U . . .
H45C H 0.750343 0.808176 1.084541 0.101 Uiso 1 1 calc R U . . .
C46 C 0.8929(7) 0.6988(5) 1.1885(3) 0.084(2) Uani 1 1 d . . . . .
H46A H 0.863573 0.735521 1.21715 0.127 Uiso 1 1 calc R U . . .
H46B H 0.967169 0.679705 1.19481 0.127 Uiso 1 1 calc R U . . .
H46C H 0.860238 0.653432 1.190943 0.127 Uiso 1 1 calc R U . . .
C47 C 0.7056(5) 1.0183(3) 0.8563(3) 0.0480(13) Uani 1 1 d . U . . .
H47A H 0.690164 1.05359 0.887872 0.058 Uiso 0.654(6) 1 calc R U P A 1
H47B H 0.731688 1.048541 0.824716 0.058 Uiso 0.654(6) 1 calc R U P A 1
H47C H 0.652278 1.026149 0.886015 0.058 Uiso 0.346(6) 1 calc R U P A 2
H47D H 0.733586 1.066633 0.852556 0.058 Uiso 0.346(6) 1 calc R U P A 2
C48A C 0.6048(7) 1.0011(6) 0.8374(4) 0.059(2) Uani 0.654(6) 1 d D U P A 1
H48A H 0.585414 0.965412 0.868448 0.071 Uiso 0.654(6) 1 calc R U P A 1
C49A C 0.6203(10) 0.9526(10) 0.7859(7) 0.094(5) Uani 0.654(6) 1 d D U P A 1
H49A H 0.557391 0.934783 0.778634 0.141 Uiso 0.654(6) 1 calc R U P A 1
H49B H 0.677773 0.906191 0.792747 0.141 Uiso 0.654(6) 1 calc R U P A 1
H49C H 0.635639 0.985481 0.753167 0.141 Uiso 0.654(6) 1 calc R U P A 1
C50A C 0.5148(9) 1.0723(8) 0.8313(5) 0.094(4) Uani 0.654(6) 1 d D U P A 1
H50A H 0.451745 1.054554 0.824457 0.141 Uiso 0.654(6) 1 calc R U P A 1
H50B H 0.526973 1.108173 0.799485 0.141 Uiso 0.654(6) 1 calc R U P A 1
H50C H 0.507345 1.10057 0.866029 0.141 Uiso 0.654(6) 1 calc R U P A 1
C48B C 0.6527(15) 1.0095(10) 0.7981(10) 0.065(4) Uani 0.346(6) 1 d D U P A 2
H48B H 0.704161 0.987767 0.768926 0.078 Uiso 0.346(6) 1 calc R U P A 2
C49B C 0.5884(18) 1.0902(12) 0.7799(12) 0.097(7) Uani 0.346(6) 1 d D U P A 2
H49D H 0.544333 1.085795 0.74818 0.146 Uiso 0.346(6) 1 calc R U P A 2
H49E H 0.633534 1.125695 0.768224 0.146 Uiso 0.346(6) 1 calc R U P A 2
H49F H 0.545371 1.111919 0.811451 0.146 Uiso 0.346(6) 1 calc R U P A 2
C50B C 0.581(2) 0.9558(18) 0.8132(14) 0.094(7) Uani 0.346(6) 1 d D U P A 2
H50D H 0.54788 0.945538 0.778864 0.141 Uiso 0.346(6) 1 calc R U P A 2
H50E H 0.528911 0.981339 0.83945 0.141 Uiso 0.346(6) 1 calc R U P A 2
H50F H 0.620801 0.905289 0.830964 0.141 Uiso 0.346(6) 1 calc R U P A 2
C51 C 0.9494(4) 0.8726(3) 0.7152(2) 0.0399(11) Uani 1 1 d . U . . .
H51A H 0.882818 0.87042 0.698277 0.048 Uiso 0.654(6) 1 calc R U P A 1
H51B H 0.950896 0.929483 0.715683 0.048 Uiso 0.654(6) 1 calc R U P A 1
H51C H 0.878583 0.903655 0.706445 0.048 Uiso 0.346(6) 1 calc R U P A 2
H51D H 0.994934 0.91047 0.712609 0.048 Uiso 0.346(6) 1 calc R U P A 2
C52A C 1.0359(7) 0.8329(5) 0.6761(3) 0.0419(19) Uani 0.654(6) 1 d D U P A 1
H52A H 1.103473 0.832922 0.693759 0.05 Uiso 0.654(6) 1 calc R U P A 1
C53A C 1.0286(9) 0.8805(7) 0.6186(4) 0.063(3) Uani 0.654(6) 1 d D U P A 1
H53A H 1.071507 0.848128 0.591148 0.095 Uiso 0.654(6) 1 calc R U P A 1
H53B H 1.052748 0.929209 0.622411 0.095 Uiso 0.654(6) 1 calc R U P A 1
H53C H 0.956831 0.894475 0.60563 0.095 Uiso 0.654(6) 1 calc R U P A 1
C54A C 1.0308(12) 0.7457(6) 0.6698(6) 0.080(4) Uani 0.654(6) 1 d D U P A 1
H54A H 1.083153 0.721744 0.642926 0.12 Uiso 0.654(6) 1 calc R U P A 1
H54B H 0.962362 0.744205 0.656043 0.12 Uiso 0.654(6) 1 calc R U P A 1
H54C H 1.04351 0.715681 0.706586 0.12 Uiso 0.654(6) 1 calc R U P A 1
C52B C 0.9811(16) 0.8153(13) 0.6704(7) 0.063(4) Uani 0.346(6) 1 d D U P A 2
H52B H 0.935999 0.776418 0.673833 0.076 Uiso 0.346(6) 1 calc R U P A 2
C53B C 0.962(2) 0.8590(15) 0.6120(8) 0.091(7) Uani 0.346(6) 1 d D U P A 2
H53D H 1.026205 0.847537 0.590105 0.137 Uiso 0.346(6) 1 calc R U P A 2
H53E H 0.940663 0.91646 0.616068 0.137 Uiso 0.346(6) 1 calc R U P A 2
H53F H 0.908469 0.841183 0.59253 0.137 Uiso 0.346(6) 1 calc R U P A 2
C54B C 1.0889(16) 0.7696(18) 0.6777(9) 0.088(7) Uani 0.346(6) 1 d D U P A 2
H54D H 1.109216 0.737533 0.645218 0.132 Uiso 0.346(6) 1 calc R U P A 2
H54E H 1.094857 0.734456 0.712263 0.132 Uiso 0.346(6) 1 calc R U P A 2
H54F H 1.134131 0.806442 0.680417 0.132 Uiso 0.346(6) 1 calc R U P A 2
C55 C 0.8337(5) 0.6118(3) 0.7901(2) 0.0491(13) Uani 1 1 d . U . . .
H55A H 0.769959 0.641907 0.770709 0.059 Uiso 0.654(6) 1 calc R U P A 1
H55B H 0.885984 0.595955 0.760579 0.059 Uiso 0.654(6) 1 calc R U P A 1
H55C H 0.786729 0.643982 0.760948 0.059 Uiso 0.346(6) 1 calc R U P A 2
H55D H 0.89391 0.580816 0.77032 0.059 Uiso 0.346(6) 1 calc R U P A 2
C56A C 0.8110(12) 0.5351(8) 0.8189(7) 0.080(3) Uani 0.654(6) 1 d D U P A 1
H56A H 0.862479 0.512986 0.849504 0.096 Uiso 0.654(6) 1 calc R U P A 1
C57A C 0.7016(13) 0.5633(10) 0.8447(7) 0.137(4) Uani 0.654(6) 1 d D U P A 1
H57A H 0.673562 0.516892 0.855617 0.206 Uiso 0.654(6) 1 calc R U P A 1
H57B H 0.656161 0.598124 0.816665 0.206 Uiso 0.654(6) 1 calc R U P A 1
H57C H 0.706421 0.592574 0.878057 0.206 Uiso 0.654(6) 1 calc R U P A 1
C58A C 0.8040(11) 0.4718(7) 0.7803(6) 0.089(3) Uani 0.654(6) 1 d D U P A 1
H58A H 0.804087 0.422026 0.802726 0.134 Uiso 0.654(6) 1 calc R U P A 1
H58B H 0.863196 0.463513 0.754782 0.134 Uiso 0.654(6) 1 calc R U P A 1
H58C H 0.740193 0.48827 0.758235 0.134 Uiso 0.654(6) 1 calc R U P A 1
C56B C 0.781(2) 0.5567(13) 0.8184(12) 0.069(3) Uani 0.346(6) 1 d D U P A 2
H56B H 0.726765 0.588496 0.84214 0.083 Uiso 0.346(6) 1 calc R U P A 2
C57B C 0.8446(19) 0.4919(11) 0.8570(9) 0.082(4) Uani 0.346(6) 1 d D U P A 2
H57D H 0.80664 0.450379 0.865509 0.123 Uiso 0.346(6) 1 calc R U P A 2
H57E H 0.858599 0.514117 0.892173 0.123 Uiso 0.346(6) 1 calc R U P A 2
H57F H 0.909827 0.468985 0.838677 0.123 Uiso 0.346(6) 1 calc R U P A 2
C58B C 0.726(2) 0.5181(15) 0.7762(10) 0.089(4) Uani 0.346(6) 1 d D U P A 2
H58D H 0.699428 0.475619 0.795875 0.133 Uiso 0.346(6) 1 calc R U P A 2
H58E H 0.775147 0.495706 0.747111 0.133 Uiso 0.346(6) 1 calc R U P A 2
H58F H 0.66948 0.558298 0.758583 0.133 Uiso 0.346(6) 1 calc R U P A 2
C59 C 0.6098(4) 0.7732(3) 0.9383(2) 0.0415(12) Uani 1 1 d . . . . .
H59A H 0.568079 0.807095 0.907779 0.05 Uiso 1 1 calc R U . . .
H59B H 0.603139 0.717986 0.934605 0.05 Uiso 1 1 calc R U . . .
C60 C 0.5629(5) 0.7999(4) 0.9947(3) 0.0578(16) Uani 1 1 d . . . . .
H60 H 0.61025 0.770019 1.025183 0.069 Uiso 1 1 calc R U . . .
C61 C 0.4604(5) 0.7794(6) 1.0036(4) 0.083(2) Uani 1 1 d . . . . .
H61A H 0.43547 0.792199 1.041581 0.124 Uiso 1 1 calc R U . . .
H61B H 0.467798 0.722406 0.999482 0.124 Uiso 1 1 calc R U . . .
H61C H 0.411109 0.810132 0.975546 0.124 Uiso 1 1 calc R U . . .
C62 C 0.5553(7) 0.8875(5) 1.0000(4) 0.093(3) Uani 1 1 d . . . . .
H62A H 0.529007 0.901952 1.037445 0.139 Uiso 1 1 calc R U . . .
H62B H 0.508307 0.918569 0.971003 0.139 Uiso 1 1 calc R U . . .
H62C H 0.623653 0.898712 0.994937 0.139 Uiso 1 1 calc R U . . .
C63 C 1.1495(4) 1.0317(3) 0.9278(2) 0.0401(12) Uani 1 1 d . . . . .
H63 H 1.154069 1.08707 0.934812 0.048 Uiso 1 1 calc R U . . .
C64 C 1.1215(5) 1.0310(4) 0.8665(2) 0.0554(15) Uani 1 1 d . . . . .
H64A H 1.174075 1.047982 0.842662 0.083 Uiso 1 1 calc R U . . .
H64B H 1.054518 1.067642 0.858854 0.083 Uiso 1 1 calc R U . . .
H64C H 1.11785 0.977098 0.858209 0.083 Uiso 1 1 calc R U . . .
C65 C 1.2508(4) 0.9772(4) 0.9439(3) 0.0564(16) Uani 1 1 d . . . . .
H65A H 1.304329 0.988711 0.918239 0.085 Uiso 1 1 calc R U . . .
H65B H 1.246132 0.921831 0.941308 0.085 Uiso 1 1 calc R U . . .
H65C H 1.268179 0.9852 0.982672 0.085 Uiso 1 1 calc R U . . .
C66 C 1.1971(4) 0.8157(3) 1.0750(2) 0.0436(13) Uani 1 1 d . . . . .
H66 H 1.26514 0.828879 1.080749 0.052 Uiso 1 1 calc R U . . .
C67 C 1.2149(4) 0.7445(3) 1.0407(3) 0.0495(14) Uani 1 1 d . . . . .
H67A H 1.261866 0.699632 1.061005 0.074 Uiso 1 1 calc R U . . .
H67B H 1.24537 0.756824 1.004356 0.074 Uiso 1 1 calc R U . . .
H67C H 1.149132 0.730498 1.034143 0.074 Uiso 1 1 calc R U . . .
C68 C 1.1529(6) 0.8026(4) 1.1311(3) 0.0691(19) Uani 1 1 d . . . . .
H68A H 1.201957 0.761465 1.153561 0.104 Uiso 1 1 calc R U . . .
H68B H 1.088618 0.785441 1.12681 0.104 Uiso 1 1 calc R U . . .
H68C H 1.138891 0.852344 1.150301 0.104 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O9 1.966(3) . ?
Zr1 O5 1.982(3) . ?
Zr1 O1 2.015(3) . ?
Zr1 O3 2.152(3) 2_666 ?
Zr1 O3 2.177(3) . ?
Zr1 O7 2.304(3) . ?
Zr1 Zr1 3.4853(9) 2_666 ?
Zr2 O19 1.974(3) . ?
Zr2 O23 1.984(3) . ?
Zr2 O15 2.014(3) . ?
Zr2 O17 2.146(3) . ?
Zr2 O17 2.178(3) 2_777 ?
Zr2 O21 2.312(3) . ?
Zr2 Zr2 3.4818(9) 2_777 ?
Si1 O5 1.608(3) . ?
Si1 O10 1.621(4) . ?
Si1 O12 1.633(4) . ?
Si1 C25 1.851(5) . ?
Si2 O12 1.608(4) . ?
Si2 O13 1.619(4) . ?
Si2 O2 1.619(4) . ?
Si2 C1 1.841(5) . ?
Si3 O2 1.612(4) . ?
Si3 O1 1.613(3) . ?
Si3 O14 1.627(4) . ?
Si3 C5 1.833(6) . ?
Si4 O9 1.611(3) . ?
Si4 O6 1.617(3) . ?
Si4 O11 1.622(4) . ?
Si4 C9 1.868(5) . ?
Si5 O10 1.608(3) . ?
Si5 O6 1.622(4) . ?
Si5 O8 1.633(4) . ?
Si5 C13 1.842(6) . ?
Si6 O13 1.604(4) . ?
Si6 O8 1.608(4) . ?
Si6 O4 1.611(4) . ?
Si6 C17 1.849(5) . ?
Si7 O14 1.594(4) . ?
Si7 O11 1.618(4) . ?
Si7 O4 1.621(4) . ?
Si7 C21 1.842(6) . ?
Si8 O19 1.603(3) . ?
Si8 O26 1.623(4) . ?
Si8 O24 1.631(4) . ?
Si8 C35 1.847(5) . ?
Si9 O26 1.608(4) . ?
Si9 O16 1.612(4) . ?
Si9 O27 1.624(4) . ?
Si9 C39 1.858(5) . ?
Si10 O23 1.609(3) . ?
Si10 O28 1.618(4) . ?
Si10 O16 1.630(4) . ?
Si10 C43 1.860(5) . ?
Si11 O20 1.605(4) . ?
Si11 O15 1.614(3) . ?
Si11 O25 1.618(4) . ?
Si11 C47 1.854(5) . ?
Si12 O24 1.612(4) . ?
Si12 O20 1.622(4) . ?
Si12 O22 1.624(4) . ?
Si12 C51 1.849(5) . ?
Si13 O22 1.611(4) . ?
Si13 O18 1.617(4) . ?
Si13 O27 1.617(4) . ?
Si13 C55 1.834(5) . ?
Si14 O18 1.610(4) . ?
Si14 O25 1.611(3) . ?
Si14 O28 1.626(4) . ?
Si14 C59 1.843(5) . ?
O3 C32 1.441(6) . ?
O7 C29 1.458(6) . ?
O7 H7 0.95(2) . ?
O17 C63 1.466(5) . ?
O21 C66 1.439(6) . ?
O21 H21 0.96(2) . ?
C1 C2 1.502(9) . ?
C1 H1A 0.99 . ?
C1 H1AB 0.99 . ?
C2 C3 1.479(11) . ?
C2 C4 1.562(9) . ?
C2 H2 1 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.557(8) . ?
C5 H5A 0.99 . ?
C5 H5AB 0.99 . ?
C6 C7 1.448(12) . ?
C6 C8 1.450(11) . ?
C6 H6 1 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.516(8) . ?
C9 H9A 0.99 . ?
C9 H9AB 0.99 . ?
C10 C12 1.463(10) . ?
C10 C11 1.556(10) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.526(9) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.509(10) . ?
C14 C16 1.523(8) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.500(8) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.477(11) . ?
C18 C20 1.513(10) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.532(9) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.465(11) . ?
C22 C24 1.508(10) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26B 1.516(16) . ?
C25 C26A 1.553(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25 H25C 0.99 . ?
C25 H25D 0.99 . ?
C26A C28A 1.507(13) . ?
C26A C27A 1.522(11) . ?
C26A H26A 1 . ?
C27A H27A 0.98 . ?
C27A H27B 0.98 . ?
C27A H27C 0.98 . ?
C28A H28A 0.98 . ?
C28A H28B 0.98 . ?
C28A H28C 0.98 . ?
C26B C28B 1.501(19) . ?
C26B C27B 1.527(17) . ?
C26B H26B 1 . ?
C27B H27D 0.98 . ?
C27B H27E 0.98 . ?
C27B H27F 0.98 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29 C31 1.482(9) . ?
C29 C30 1.497(8) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.484(10) . ?
C32 C34 1.496(9) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.547(8) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C38 1.473(10) . ?
C36 C37 1.512(10) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.525(8) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.521(10) . ?
C40 C42 1.529(8) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C44 1.518(8) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C46 1.510(8) . ?
C44 C45 1.512(9) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48A 1.523(11) . ?
C47 C48B 1.59(2) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 H47C 0.99 . ?
C47 H47D 0.99 . ?
C48A C50A 1.510(11) . ?
C48A C49A 1.514(12) . ?
C48A H48A 1 . ?
C49A H49A 0.98 . ?
C49A H49B 0.98 . ?
C49A H49C 0.98 . ?
C50A H50A 0.98 . ?
C50A H50B 0.98 . ?
C50A H50C 0.98 . ?
C48B C49B 1.499(17) . ?
C48B C50B 1.501(19) . ?
C48B H48B 1 . ?
C49B H49D 0.98 . ?
C49B H49E 0.98 . ?
C49B H49F 0.98 . ?
C50B H50D 0.98 . ?
C50B H50E 0.98 . ?
C50B H50F 0.98 . ?
C51 C52B 1.50(2) . ?
C51 C52A 1.537(10) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 H51C 0.99 . ?
C51 H51D 0.99 . ?
C52A C53A 1.536(10) . ?
C52A C54A 1.545(12) . ?
C52A H52A 1 . ?
C53A H53A 0.98 . ?
C53A H53B 0.98 . ?
C53A H53C 0.98 . ?
C54A H54A 0.98 . ?
C54A H54B 0.98 . ?
C54A H54C 0.98 . ?
C52B C54B 1.479(18) . ?
C52B C53B 1.527(17) . ?
C52B H52B 1 . ?
C53B H53D 0.98 . ?
C53B H53E 0.98 . ?
C53B H53F 0.98 . ?
C54B H54D 0.98 . ?
C54B H54E 0.98 . ?
C54B H54F 0.98 . ?
C55 C56B 1.43(3) . ?
C55 C56A 1.541(16) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C55 H55C 0.99 . ?
C55 H55D 0.99 . ?
C56A C58A 1.496(13) . ?
C56A C57A 1.560(16) . ?
C56A H56A 1 . ?
C57A H57A 0.98 . ?
C57A H57B 0.98 . ?
C57A H57C 0.98 . ?
C58A H58A 0.98 . ?
C58A H58B 0.98 . ?
C58A H58C 0.98 . ?
C56B C57B 1.499(19) . ?
C56B C58B 1.525(18) . ?
C56B H56B 1 . ?
C57B H57D 0.98 . ?
C57B H57E 0.98 . ?
C57B H57F 0.98 . ?
C58B H58D 0.98 . ?
C58B H58E 0.98 . ?
C58B H58F 0.98 . ?
C59 C60 1.527(9) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.500(9) . ?
C60 C62 1.509(10) . ?
C60 H60 1 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 C65 1.495(8) . ?
C63 C64 1.508(8) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C68 1.475(9) . ?
C66 C67 1.496(8) . ?
C66 H66 1 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?

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
O9 Zr1 O5 96.42(13) . . ?
O9 Zr1 O1 98.47(14) . . ?
O5 Zr1 O1 99.24(14) . . ?
O9 Zr1 O3 95.75(13) . 2_666 ?
O5 Zr1 O3 162.69(13) . 2_666 ?
O1 Zr1 O3 91.08(13) . 2_666 ?
O9 Zr1 O3 167.24(13) . . ?
O5 Zr1 O3 93.69(12) . . ?
O1 Zr1 O3 87.53(13) . . ?
O3 Zr1 O3 72.78(13) 2_666 . ?
O9 Zr1 O7 92.82(14) . . ?
O5 Zr1 O7 89.46(13) . . ?
O1 Zr1 O7 164.84(13) . . ?
O3 Zr1 O7 77.68(12) 2_666 . ?
O3 Zr1 O7 79.49(12) . . ?
O9 Zr1 Zr1 132.15(10) . 2_666 ?
O5 Zr1 Zr1 129.03(10) . 2_666 ?
O1 Zr1 Zr1 89.13(9) . 2_666 ?
O3 Zr1 Zr1 36.63(8) 2_666 2_666 ?
O3 Zr1 Zr1 36.15(8) . 2_666 ?
O7 Zr1 Zr1 75.78(8) . 2_666 ?
O19 Zr2 O23 96.20(14) . . ?
O19 Zr2 O15 98.65(14) . . ?
O23 Zr2 O15 99.19(13) . . ?
O19 Zr2 O17 95.03(13) . . ?
O23 Zr2 O17 163.44(14) . . ?
O15 Zr2 O17 91.08(12) . . ?
O19 Zr2 O17 166.79(13) . 2_777 ?
O23 Zr2 O17 94.74(13) . 2_777 ?
O15 Zr2 O17 86.87(13) . 2_777 ?
O17 Zr2 O17 72.76(13) . 2_777 ?
O19 Zr2 O21 93.80(13) . . ?
O23 Zr2 O21 88.65(13) . . ?
O15 Zr2 O21 164.44(12) . . ?
O17 Zr2 O21 78.50(12) . . ?
O17 Zr2 O21 79.06(12) 2_777 . ?
O19 Zr2 Zr2 131.54(10) . 2_777 ?
O23 Zr2 Zr2 129.98(10) . 2_777 ?
O15 Zr2 Zr2 88.71(9) . 2_777 ?
O17 Zr2 Zr2 36.69(8) . 2_777 ?
O17 Zr2 Zr2 36.06(8) 2_777 2_777 ?
O21 Zr2 Zr2 76.02(8) . 2_777 ?
O5 Si1 O10 109.09(19) . . ?
O5 Si1 O12 109.45(18) . . ?
O10 Si1 O12 108.00(19) . . ?
O5 Si1 C25 113.6(2) . . ?
O10 Si1 C25 106.5(2) . . ?
O12 Si1 C25 110.0(2) . . ?
O12 Si2 O13 109.8(2) . . ?
O12 Si2 O2 109.27(19) . . ?
O13 Si2 O2 108.7(2) . . ?
O12 Si2 C1 109.2(2) . . ?
O13 Si2 C1 108.2(2) . . ?
O2 Si2 C1 111.7(2) . . ?
O2 Si3 O1 109.91(19) . . ?
O2 Si3 O14 108.53(19) . . ?
O1 Si3 O14 109.18(19) . . ?
O2 Si3 C5 110.4(3) . . ?
O1 Si3 C5 110.9(2) . . ?
O14 Si3 C5 107.8(3) . . ?
O9 Si4 O6 109.25(19) . . ?
O9 Si4 O11 109.96(19) . . ?
O6 Si4 O11 108.39(19) . . ?
O9 Si4 C9 110.9(2) . . ?
O6 Si4 C9 110.3(2) . . ?
O11 Si4 C9 108.0(2) . . ?
O10 Si5 O6 109.37(19) . . ?
O10 Si5 O8 109.0(2) . . ?
O6 Si5 O8 109.3(2) . . ?
O10 Si5 C13 109.1(2) . . ?
O6 Si5 C13 110.4(2) . . ?
O8 Si5 C13 109.6(2) . . ?
O13 Si6 O8 108.4(2) . . ?
O13 Si6 O4 109.2(2) . . ?
O8 Si6 O4 109.4(2) . . ?
O13 Si6 C17 109.4(2) . . ?
O8 Si6 C17 111.5(2) . . ?
O4 Si6 C17 109.0(2) . . ?
O14 Si7 O11 109.32(19) . . ?
O14 Si7 O4 109.0(2) . . ?
O11 Si7 O4 109.6(2) . . ?
O14 Si7 C21 111.0(3) . . ?
O11 Si7 C21 109.3(2) . . ?
O4 Si7 C21 108.6(2) . . ?
O19 Si8 O26 109.0(2) . . ?
O19 Si8 O24 109.40(18) . . ?
O26 Si8 O24 108.50(19) . . ?
O19 Si8 C35 110.5(2) . . ?
O26 Si8 C35 110.0(2) . . ?
O24 Si8 C35 109.5(2) . . ?
O26 Si9 O16 109.5(2) . . ?
O26 Si9 O27 108.9(2) . . ?
O16 Si9 O27 110.0(2) . . ?
O26 Si9 C39 111.2(2) . . ?
O16 Si9 C39 108.9(2) . . ?
O27 Si9 C39 108.3(2) . . ?
O23 Si10 O28 109.58(18) . . ?
O23 Si10 O16 109.39(19) . . ?
O28 Si10 O16 108.77(19) . . ?
O23 Si10 C43 112.0(2) . . ?
O28 Si10 C43 109.5(2) . . ?
O16 Si10 C43 107.5(2) . . ?
O20 Si11 O15 109.7(2) . . ?
O20 Si11 O25 109.1(2) . . ?
O15 Si11 O25 109.46(19) . . ?
O20 Si11 C47 110.2(2) . . ?
O15 Si11 C47 110.7(2) . . ?
O25 Si11 C47 107.7(2) . . ?
O24 Si12 O20 109.9(2) . . ?
O24 Si12 O22 108.3(2) . . ?
O20 Si12 O22 109.6(2) . . ?
O24 Si12 C51 109.6(2) . . ?
O20 Si12 C51 108.2(2) . . ?
O22 Si12 C51 111.2(2) . . ?
O22 Si13 O18 109.5(2) . . ?
O22 Si13 O27 108.9(2) . . ?
O18 Si13 O27 109.1(2) . . ?
O22 Si13 C55 109.5(2) . . ?
O18 Si13 C55 109.5(3) . . ?
O27 Si13 C55 110.3(2) . . ?
O18 Si14 O25 109.2(2) . . ?
O18 Si14 O28 110.0(2) . . ?
O25 Si14 O28 108.55(19) . . ?
O18 Si14 C59 107.8(2) . . ?
O25 Si14 C59 111.8(2) . . ?
O28 Si14 C59 109.4(2) . . ?
Si3 O1 Zr1 141.2(2) . . ?
Si3 O2 Si2 153.6(3) . . ?
C32 O3 Zr1 131.4(3) . 2_666 ?
C32 O3 Zr1 121.3(3) . . ?
Zr1 O3 Zr1 107.22(13) 2_666 . ?
Si6 O4 Si7 147.1(3) . . ?
Si1 O5 Zr1 154.3(2) . . ?
Si4 O6 Si5 148.2(2) . . ?
C29 O7 Zr1 137.6(3) . . ?
C29 O7 H7 102(3) . . ?
Zr1 O7 H7 112(4) . . ?
Si6 O8 Si5 146.5(2) . . ?
Si4 O9 Zr1 162.6(2) . . ?
Si5 O10 Si1 156.9(3) . . ?
Si7 O11 Si4 144.2(2) . . ?
Si2 O12 Si1 144.2(2) . . ?
Si6 O13 Si2 153.0(3) . . ?
Si7 O14 Si3 160.5(3) . . ?
Si11 O15 Zr2 139.40(19) . . ?
Si9 O16 Si10 151.1(2) . . ?
C63 O17 Zr2 132.0(3) . . ?
C63 O17 Zr2 120.5(3) . 2_777 ?
Zr2 O17 Zr2 107.24(13) . 2_777 ?
Si14 O18 Si13 150.9(3) . . ?
Si8 O19 Zr2 159.4(2) . . ?
Si11 O20 Si12 157.9(3) . . ?
C66 O21 Zr2 139.5(3) . . ?
C66 O21 H21 114(3) . . ?
Zr2 O21 H21 106(3) . . ?
Si13 O22 Si12 147.5(3) . . ?
Si10 O23 Zr2 159.2(2) . . ?
Si12 O24 Si8 145.3(2) . . ?
Si14 O25 Si11 155.6(3) . . ?
Si9 O26 Si8 152.1(2) . . ?
Si13 O27 Si9 147.1(2) . . ?
Si10 O28 Si14 142.3(2) . . ?
C2 C1 Si2 116.3(4) . . ?
C2 C1 H1A 108.2 . . ?
Si2 C1 H1A 108.2 . . ?
C2 C1 H1AB 108.2 . . ?
Si2 C1 H1AB 108.2 . . ?
H1A C1 H1AB 107.4 . . ?
C3 C2 C1 113.7(6) . . ?
C3 C2 C4 110.8(7) . . ?
C1 C2 C4 109.3(6) . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C4 C2 H2 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si3 115.4(4) . . ?
C6 C5 H5A 108.4 . . ?
Si3 C5 H5A 108.4 . . ?
C6 C5 H5AB 108.4 . . ?
Si3 C5 H5AB 108.4 . . ?
H5A C5 H5AB 107.5 . . ?
C7 C6 C8 115.0(8) . . ?
C7 C6 C5 110.9(7) . . ?
C8 C6 C5 114.9(6) . . ?
C7 C6 H6 104.9 . . ?
C8 C6 H6 104.9 . . ?
C5 C6 H6 104.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si4 118.4(4) . . ?
C10 C9 H9A 107.7 . . ?
Si4 C9 H9A 107.7 . . ?
C10 C9 H9AB 107.7 . . ?
Si4 C9 H9AB 107.7 . . ?
H9A C9 H9AB 107.1 . . ?
C12 C10 C9 113.9(6) . . ?
C12 C10 C11 110.8(7) . . ?
C9 C10 C11 109.3(6) . . ?
C12 C10 H10 107.5 . . ?
C9 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si5 117.7(4) . . ?
C14 C13 H13A 107.9 . . ?
Si5 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
Si5 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C16 109.4(6) . . ?
C15 C14 C13 113.2(6) . . ?
C16 C14 C13 112.1(6) . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C13 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si6 117.5(4) . . ?
C18 C17 H17A 107.9 . . ?
Si6 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
Si6 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C19 C18 C17 112.1(7) . . ?
C19 C18 C20 109.8(7) . . ?
C17 C18 C20 112.2(6) . . ?
C19 C18 H18 107.5 . . ?
C17 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si7 117.3(4) . . ?
C22 C21 H21A 108 . . ?
Si7 C21 H21A 108 . . ?
C22 C21 H21B 108 . . ?
Si7 C21 H21B 108 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C24 111.4(7) . . ?
C23 C22 C21 113.4(7) . . ?
C24 C22 C21 111.9(6) . . ?
C23 C22 H22 106.5 . . ?
C24 C22 H22 106.5 . . ?
C21 C22 H22 106.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26B C25 Si1 118.8(6) . . ?
C26A C25 Si1 119.6(5) . . ?
C26A C25 H25A 107.4 . . ?
Si1 C25 H25A 107.4 . . ?
C26A C25 H25B 107.4 . . ?
Si1 C25 H25B 107.4 . . ?
H25A C25 H25B 107 . . ?
C26B C25 H25C 107.6 . . ?
Si1 C25 H25C 107.6 . . ?
C26B C25 H25D 107.6 . . ?
Si1 C25 H25D 107.6 . . ?
H25C C25 H25D 107.1 . . ?
C28A C26A C27A 113.2(11) . . ?
C28A C26A C25 113.6(10) . . ?
C27A C26A C25 108.3(9) . . ?
C28A C26A H26A 107.1 . . ?
C27A C26A H26A 107.1 . . ?
C25 C26A H26A 107.1 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C28B C26B C25 113.5(17) . . ?
C28B C26B C27B 107(2) . . ?
C25 C26B C27B 110.1(14) . . ?
C28B C26B H26B 108.7 . . ?
C25 C26B H26B 108.7 . . ?
C27B C26B H26B 108.7 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O7 C29 C31 110.4(5) . . ?
O7 C29 C30 107.2(4) . . ?
C31 C29 C30 113.1(5) . . ?
O7 C29 H29 108.7 . . ?
C31 C29 H29 108.7 . . ?
C30 C29 H29 108.7 . . ?
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 . . ?
O3 C32 C33 111.1(6) . . ?
O3 C32 C34 110.5(5) . . ?
C33 C32 C34 113.9(6) . . ?
O3 C32 H32 107 . . ?
C33 C32 H32 107 . . ?
C34 C32 H32 107 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Si8 118.4(4) . . ?
C36 C35 H35A 107.7 . . ?
Si8 C35 H35A 107.7 . . ?
C36 C35 H35B 107.7 . . ?
Si8 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
C38 C36 C37 110.3(7) . . ?
C38 C36 C35 112.5(6) . . ?
C37 C36 C35 110.6(6) . . ?
C38 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C35 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Si9 117.1(4) . . ?
C40 C39 H39A 108 . . ?
Si9 C39 H39A 108 . . ?
C40 C39 H39B 108 . . ?
Si9 C39 H39B 108 . . ?
H39A C39 H39B 107.3 . . ?
C41 C40 C39 113.6(6) . . ?
C41 C40 C42 108.4(7) . . ?
C39 C40 C42 110.6(6) . . ?
C41 C40 H40 108 . . ?
C39 C40 H40 108 . . ?
C42 C40 H40 108 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Si10 119.6(3) . . ?
C44 C43 H43A 107.4 . . ?
Si10 C43 H43A 107.4 . . ?
C44 C43 H43B 107.4 . . ?
Si10 C43 H43B 107.4 . . ?
H43A C43 H43B 107 . . ?
C46 C44 C45 111.1(6) . . ?
C46 C44 C43 111.2(5) . . ?
C45 C44 C43 112.9(5) . . ?
C46 C44 H44 107.1 . . ?
C45 C44 H44 107.1 . . ?
C43 C44 H44 107.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C47 Si11 117.5(5) . . ?
C48B C47 Si11 114.3(7) . . ?
C48A C47 H47A 107.9 . . ?
Si11 C47 H47A 107.9 . . ?
C48A C47 H47B 107.9 . . ?
Si11 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C48B C47 H47C 108.7 . . ?
Si11 C47 H47C 108.7 . . ?
C48B C47 H47D 108.7 . . ?
Si11 C47 H47D 108.7 . . ?
H47C C47 H47D 107.6 . . ?
C50A C48A C49A 113.0(9) . . ?
C50A C48A C47 115.4(9) . . ?
C49A C48A C47 111.4(9) . . ?
C50A C48A H48A 105.4 . . ?
C49A C48A H48A 105.4 . . ?
C47 C48A H48A 105.4 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48A C50A H50A 109.5 . . ?
C48A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C48A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49B C48B C50B 108(2) . . ?
C49B C48B C47 106.6(16) . . ?
C50B C48B C47 104.7(19) . . ?
C49B C48B H48B 112.3 . . ?
C50B C48B H48B 112.3 . . ?
C47 C48B H48B 112.3 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48B C50B H50D 109.5 . . ?
C48B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C48B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C52B C51 Si12 117.7(7) . . ?
C52A C51 Si12 117.7(4) . . ?
C52A C51 H51A 107.9 . . ?
Si12 C51 H51A 107.9 . . ?
C52A C51 H51B 107.9 . . ?
Si12 C51 H51B 107.9 . . ?
H51A C51 H51B 107.2 . . ?
C52B C51 H51C 107.9 . . ?
Si12 C51 H51C 107.9 . . ?
C52B C51 H51D 107.9 . . ?
Si12 C51 H51D 107.9 . . ?
H51C C51 H51D 107.2 . . ?
C53A C52A C51 110.3(7) . . ?
C53A C52A C54A 111.7(9) . . ?
C51 C52A C54A 109.9(8) . . ?
C53A C52A H52A 108.3 . . ?
C51 C52A H52A 108.3 . . ?
C54A C52A H52A 108.3 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C54B C52B C51 112.0(19) . . ?
C54B C52B C53B 111.8(18) . . ?
C51 C52B C53B 110.1(15) . . ?
C54B C52B H52B 107.5 . . ?
C51 C52B H52B 107.5 . . ?
C53B C52B H52B 107.5 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C56B C55 Si13 117.1(11) . . ?
C56A C55 Si13 118.6(6) . . ?
C56A C55 H55A 107.7 . . ?
Si13 C55 H55A 107.7 . . ?
C56A C55 H55B 107.7 . . ?
Si13 C55 H55B 107.7 . . ?
H55A C55 H55B 107.1 . . ?
C56B C55 H55C 108 . . ?
Si13 C55 H55C 108 . . ?
C56B C55 H55D 108 . . ?
Si13 C55 H55D 108 . . ?
H55C C55 H55D 107.3 . . ?
C58A C56A C55 115.6(12) . . ?
C58A C56A C57A 106.5(12) . . ?
C55 C56A C57A 104.0(11) . . ?
C58A C56A H56A 110.1 . . ?
C55 C56A H56A 110.1 . . ?
C57A C56A H56A 110.1 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56A C58A H58A 109.5 . . ?
C56A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C56A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C55 C56B C57B 117(2) . . ?
C55 C56B C58B 111(2) . . ?
C57B C56B C58B 108.2(19) . . ?
C55 C56B H56B 106.7 . . ?
C57B C56B H56B 106.7 . . ?
C58B C56B H56B 106.7 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C56B C58B H58D 109.5 . . ?
C56B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C56B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C60 C59 Si14 117.2(4) . . ?
C60 C59 H59A 108 . . ?
Si14 C59 H59A 108 . . ?
C60 C59 H59B 108 . . ?
Si14 C59 H59B 108 . . ?
H59A C59 H59B 107.2 . . ?
C61 C60 C62 111.4(7) . . ?
C61 C60 C59 111.2(6) . . ?
C62 C60 C59 111.5(6) . . ?
C61 C60 H60 107.5 . . ?
C62 C60 H60 107.5 . . ?
C59 C60 H60 107.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O17 C63 C65 110.3(4) . . ?
O17 C63 C64 109.5(5) . . ?
C65 C63 C64 113.7(5) . . ?
O17 C63 H63 107.7 . . ?
C65 C63 H63 107.7 . . ?
C64 C63 H63 107.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O21 C66 C68 110.7(5) . . ?
O21 C66 C67 109.0(5) . . ?
C68 C66 C67 113.7(6) . . ?
O21 C66 H66 107.8 . . ?
C68 C66 H66 107.8 . . ?
C67 C66 H66 107.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 2009176'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_II                  
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.7 Ratio 
RESPONSE: Due to the disorder about the cyclohexane and isopropyl moieties.
;
_vrf_PLAT222_II                  
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.6 Ratio 
RESPONSE: Due to the disorder about the cyclohexane and isopropyl moieties.
;
_vrf_PLAT905_II                  
;
PROBLEM: Negative K value in the Analysis of Variance ...     -0.979 Report
RESPONSE: Due to absorption correction issues with the weak high angle data.
;
# end Validation Reply Form

_audit_creation_date             2019-12-09T15:37:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C96 H184 O28 Si14 Zr2'
_chemical_formula_weight         2362.12

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.0054(14)
_cell_length_b                   24.0516(17)
_cell_length_c                   27.5739(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13267.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.00

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

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.225
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             5040

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

_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6913
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.927

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_number            151620
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             14725
_reflns_number_gt                11280
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+11.8542P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14725
_refine_ls_number_parameters     773
_refine_ls_number_restraints     804
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;

 Within the structure two of the cyclohexane and both of the isopropyl groups 
 were positionally disordered over two sites (A and B). For the cyclohexane and 
 isopropyl molecules composed of carbon atoms C14 < C18 and C43 < C45, the A 
 and B sites were occupied at percentages of 0.88 and 0.12, respectively. For
 the cyclohexane molecule with carbon atoms C33 < C36, the A and B sites were
 occupied at 0.78 and 0.22, respectively. For the final isoproply molecule,
 the A and B sites of carbon atoms C47 and C48 were occupied at a rate of 0.60
 and 0.40, respectively. To help maintain reasonable ADP and C-C bond distances,
 SIMU, RIGU and DFIX restraints were applied.
 
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  0.000  0.000  0.000       440        92 ' '
   2  0.000  0.500  0.500       440        92 ' '
   3  0.500  0.500  0.000       440        92 ' '
   4  0.500  1.000  0.500       440        92 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ? 

  The unit cell contains 8 interstitial disordered hexane molecules
  which have been treated as a diffuse contribution to the overall 
  scattering without specific atoms positions by SQUEEZE/PLATON.
  The squeezed atoms were added to the UNIT card and are reflected 
  in the F000, Mr, Mu, and Dx values reported in the CIF file.
  
  References:
  Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
  Spek, A.L. (2009). Acta Cryst. D65, 148-155.
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.47364(2) 0.54838(2) 0.45684(2) 0.01606(5) Uani 1 1 d . . . . .
Si1 Si 0.34115(3) 0.57097(3) 0.37445(2) 0.02157(13) Uani 1 1 d . . . . .
Si2 Si 0.37927(3) 0.69630(2) 0.36088(2) 0.02058(12) Uani 1 1 d . . . . .
Si3 Si 0.50558(3) 0.68804(2) 0.42645(2) 0.01927(12) Uani 1 1 d . . . . .
Si4 Si 0.56026(3) 0.52793(2) 0.35176(2) 0.01937(12) Uani 1 1 d . . . . .
Si5 Si 0.42955(3) 0.54161(2) 0.28594(2) 0.02149(12) Uani 1 1 d . . . . .
Si6 Si 0.46406(3) 0.66451(2) 0.26957(2) 0.01905(12) Uani 1 1 d . . . . .
Si7 Si 0.58928(3) 0.65342(2) 0.33638(2) 0.01933(12) Uani 1 1 d . . . . .
O1 O 0.53358(7) 0.51648(6) 0.40606(5) 0.0211(3) Uani 1 1 d . . . . .
O2 O 0.43309(7) 0.70436(6) 0.40401(5) 0.0246(3) Uani 1 1 d . . . . .
O3 O 0.45560(7) 0.46634(6) 0.48546(5) 0.0204(3) Uani 1 1 d . . . . .
O4 O 0.53938(7) 0.66060(6) 0.29068(5) 0.0231(3) Uani 1 1 d . . . . .
O5 O 0.38945(7) 0.55440(6) 0.41893(5) 0.0238(3) Uani 1 1 d . . . . .
O6 O 0.49856(8) 0.52749(6) 0.31389(5) 0.0262(3) Uani 1 1 d . . . . .
O7 O 0.40929(8) 0.57224(7) 0.52289(6) 0.0307(4) Uani 1 1 d D . . . .
H7C H 0.4187(13) 0.5542(10) 0.5501(7) 0.037 Uiso 1 1 d D U . . .
O8 O 0.43625(7) 0.60199(6) 0.26017(5) 0.0255(3) Uani 1 1 d . . . . .
O9 O 0.50028(7) 0.62772(6) 0.45162(5) 0.0223(3) Uani 1 1 d . . . . .
O10 O 0.36907(7) 0.54356(6) 0.32457(5) 0.0260(3) Uani 1 1 d . . . . .
O12 O 0.33997(7) 0.63837(6) 0.36841(5) 0.0252(3) Uani 1 1 d . . . . .
O13 O 0.41698(7) 0.69600(6) 0.30871(5) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.53384(11) 0.74524(9) 0.46710(8) 0.0254(5) Uani 1 1 d . . . . .
H1 H 0.510265 0.741412 0.498909 0.03 Uiso 1 1 calc R U . . .
C2 C 0.51558(15) 0.80197(10) 0.44502(10) 0.0419(6) Uani 1 1 d . . . . .
H2A H 0.533144 0.803842 0.411492 0.05 Uiso 1 1 calc R U . . .
H2B H 0.46631 0.805251 0.443324 0.05 Uiso 1 1 calc R U . . .
C3 C 0.54323(17) 0.85058(11) 0.47394(13) 0.0591(9) Uani 1 1 d . . . . .
H3A H 0.532492 0.885801 0.457074 0.071 Uiso 1 1 calc R U . . .
H3B H 0.521805 0.851522 0.506292 0.071 Uiso 1 1 calc R U . . .
C4 C 0.61824(17) 0.84566(12) 0.47991(12) 0.0574(8) Uani 1 1 d . . . . .
H4A H 0.634921 0.877195 0.499554 0.069 Uiso 1 1 calc R U . . .
H4B H 0.639944 0.84745 0.447677 0.069 Uiso 1 1 calc R U . . .
C5 C 0.63649(14) 0.79137(11) 0.50452(10) 0.0451(7) Uani 1 1 d . . . . .
H5A H 0.617792 0.790927 0.537758 0.054 Uiso 1 1 calc R U . . .
H5B H 0.685729 0.78844 0.507065 0.054 Uiso 1 1 calc R U . . .
C6 C 0.60956(12) 0.74188(10) 0.47619(9) 0.0350(6) Uani 1 1 d . . . . .
H6A H 0.619543 0.707352 0.494345 0.042 Uiso 1 1 calc R U . . .
H6B H 0.632957 0.739714 0.444611 0.042 Uiso 1 1 calc R U . . .
C7 C 0.67235(11) 0.68181(9) 0.32173(8) 0.0249(5) Uani 1 1 d . . . . .
H7 H 0.70413 0.667624 0.346846 0.03 Uiso 1 1 calc R U . . .
C8 C 0.67424(12) 0.74517(10) 0.32409(9) 0.0339(5) Uani 1 1 d . . . . .
H8A H 0.642295 0.760627 0.300214 0.041 Uiso 1 1 calc R U . . .
H8B H 0.660096 0.757495 0.356773 0.041 Uiso 1 1 calc R U . . .
C9 C 0.74391(14) 0.76753(11) 0.31349(10) 0.0414(6) Uani 1 1 d . . . . .
H9A H 0.742772 0.808683 0.313579 0.05 Uiso 1 1 calc R U . . .
H9B H 0.774968 0.755335 0.33934 0.05 Uiso 1 1 calc R U . . .
C10 C 0.76941(13) 0.74718(11) 0.26465(10) 0.0397(6) Uani 1 1 d . . . . .
H10A H 0.741287 0.762932 0.238496 0.048 Uiso 1 1 calc R U . . .
H10B H 0.815748 0.760473 0.259736 0.048 Uiso 1 1 calc R U . . .
C11 C 0.76806(12) 0.68437(11) 0.26160(11) 0.0413(6) Uani 1 1 d . . . . .
H11A H 0.800129 0.668683 0.285273 0.05 Uiso 1 1 calc R U . . .
H11B H 0.782142 0.67256 0.228758 0.05 Uiso 1 1 calc R U . . .
O11 O 0.59634(7) 0.58840(6) 0.34966(5) 0.0242(3) Uani 1 1 d . . . . .
C12 C 0.69818(12) 0.66183(11) 0.27213(9) 0.0360(6) Uani 1 1 d . . . . .
H12A H 0.699339 0.620679 0.271676 0.043 Uiso 1 1 calc R U . . .
H12B H 0.667093 0.674303 0.246403 0.043 Uiso 1 1 calc R U . . .
C13 C 0.62260(11) 0.47549(9) 0.33253(8) 0.0279(5) Uani 1 1 d D . . . .
H13A H 0.655968 0.471764 0.35934 0.033 Uiso 0.787(4) 1 calc R U P A 1
H13B H 0.614432 0.446189 0.357573 0.033 Uiso 0.213(4) 1 calc R U P A 2
C14A C 0.59254(14) 0.41921(11) 0.32429(11) 0.0338(7) Uani 0.881(3) 1 d D . P B
1
H14A H 0.557277 0.422093 0.299222 0.041 Uiso 0.881(3) 1 calc R U P B 1
H14B H 0.571304 0.406228 0.354674 0.041 Uiso 0.881(3) 1 calc R U P B 1
C15A C 0.64432(16) 0.37683(12) 0.30817(13) 0.0400(8) Uani 0.881(3) 1 d D . P B
1
H15A H 0.677304 0.371096 0.33446 0.048 Uiso 0.881(3) 1 calc R U P B 1
H15B H 0.622091 0.340816 0.30167 0.048 Uiso 0.881(3) 1 calc R U P B 1
C16A C 0.6800(2) 0.39636(14) 0.26278(12) 0.0384(8) Uani 0.881(3) 1 d D . P B 1
H16A H 0.71483 0.368943 0.253821 0.046 Uiso 0.881(3) 1 calc R U P B 1
H16B H 0.647655 0.398618 0.235705 0.046 Uiso 0.881(3) 1 calc R U P B 1
C17A C 0.71209(18) 0.45245(15) 0.27014(14) 0.0500(10) Uani 0.881(3) 1 d D . P B
1
H17A H 0.732642 0.464941 0.239354 0.06 Uiso 0.881(3) 1 calc R U P B 1
H17B H 0.747947 0.449331 0.294737 0.06 Uiso 0.881(3) 1 calc R U P B 1
C18A C 0.66089(16) 0.49524(12) 0.28677(12) 0.0450(9) Uani 0.881(3) 1 d D . P B
1
H18A H 0.628591 0.502141 0.260243 0.054 Uiso 0.881(3) 1 calc R U P B 1
H18B H 0.683926 0.530715 0.293996 0.054 Uiso 0.881(3) 1 calc R U P B 1
C14B C 0.6036(11) 0.4429(11) 0.2863(8) 0.054(7) Uani 0.119(3) 1 d D . P B 2
H14C H 0.557545 0.428438 0.290069 0.064 Uiso 0.119(3) 1 calc R U P B 2
H14D H 0.603517 0.468895 0.258436 0.064 Uiso 0.119(3) 1 calc R U P B 2
C15B C 0.6500(11) 0.3945(11) 0.2747(14) 0.056(9) Uani 0.119(3) 1 d D . P B 2
H15C H 0.64666 0.365142 0.299739 0.067 Uiso 0.119(3) 1 calc R U P B 2
H15D H 0.639338 0.37823 0.242656 0.067 Uiso 0.119(3) 1 calc R U P B 2
C16B C 0.7181(11) 0.4203(12) 0.2746(8) 0.041(5) Uani 0.119(3) 1 d D . P B 2
H16C H 0.718447 0.45269 0.252462 0.049 Uiso 0.119(3) 1 calc R U P B 2
H16D H 0.751121 0.392956 0.262416 0.049 Uiso 0.119(3) 1 calc R U P B 2
C17B C 0.7381(11) 0.4389(9) 0.3251(8) 0.045(5) Uani 0.119(3) 1 d D . P B 2
H17C H 0.734327 0.407429 0.348088 0.054 Uiso 0.119(3) 1 calc R U P B 2
H17D H 0.785011 0.451967 0.325069 0.054 Uiso 0.119(3) 1 calc R U P B 2
C18B C 0.6922(7) 0.4853(9) 0.3403(11) 0.054(7) Uani 0.119(3) 1 d D . P B 2
H18C H 0.699346 0.492682 0.375262 0.065 Uiso 0.119(3) 1 calc R U P B 2
H18D H 0.705108 0.519373 0.322418 0.065 Uiso 0.119(3) 1 calc R U P B 2
C19 C 0.41312(12) 0.48693(9) 0.24023(8) 0.0284(5) Uani 1 1 d . . . . .
H19 H 0.371751 0.49756 0.222098 0.034 Uiso 1 1 calc R U . . .
O14 O 0.55895(7) 0.68646(6) 0.38229(5) 0.0263(3) Uani 1 1 d . . . . .
C20 C 0.39978(13) 0.43049(9) 0.26543(9) 0.0333(5) Uani 1 1 d . . . . .
H20A H 0.437617 0.421867 0.287315 0.04 Uiso 1 1 calc R U . . .
H20B H 0.358968 0.43369 0.285551 0.04 Uiso 1 1 calc R U . . .
C21 C 0.39093(15) 0.38275(11) 0.22966(11) 0.0471(7) Uani 1 1 d . . . . .
H21A H 0.386468 0.347364 0.247714 0.057 Uiso 1 1 calc R U . . .
H21B H 0.349436 0.388514 0.210753 0.057 Uiso 1 1 calc R U . . .
C22 C 0.45003(18) 0.37899(12) 0.19531(11) 0.0566(8) Uani 1 1 d . . . . .
H22A H 0.442347 0.348602 0.171749 0.068 Uiso 1 1 calc R U . . .
H22B H 0.490937 0.370093 0.213963 0.068 Uiso 1 1 calc R U . . .
C23 C 0.46006(18) 0.43345(12) 0.16814(10) 0.0560(8) Uani 1 1 d . . . . .
H23A H 0.42052 0.440909 0.147556 0.067 Uiso 1 1 calc R U . . .
H23B H 0.499575 0.430276 0.146708 0.067 Uiso 1 1 calc R U . . .
C24 C 0.47016(14) 0.48173(11) 0.20340(9) 0.0390(6) Uani 1 1 d . . . . .
H24A H 0.473647 0.516794 0.184769 0.047 Uiso 1 1 calc R U . . .
H24B H 0.512779 0.476322 0.221031 0.047 Uiso 1 1 calc R U . . .
C25 C 0.46702(11) 0.70290(9) 0.21145(7) 0.0233(4) Uani 1 1 d . . . . .
H25 H 0.42003 0.709637 0.200566 0.028 Uiso 1 1 calc R U . . .
C26 C 0.50238(15) 0.66900(11) 0.17238(8) 0.0402(6) Uani 1 1 d . . . . .
H26A H 0.477395 0.634031 0.166897 0.048 Uiso 1 1 calc R U . . .
H26B H 0.547725 0.659091 0.183855 0.048 Uiso 1 1 calc R U . . .
C27 C 0.50806(18) 0.70055(12) 0.12450(9) 0.0509(8) Uani 1 1 d . . . . .
H27A H 0.532412 0.677463 0.100599 0.061 Uiso 1 1 calc R U . . .
H27B H 0.462779 0.707923 0.11152 0.061 Uiso 1 1 calc R U . . .
C28 C 0.54435(16) 0.75464(13) 0.13151(10) 0.0533(8) Uani 1 1 d . . . . .
H28A H 0.546441 0.774892 0.10029 0.064 Uiso 1 1 calc R U . . .
H28B H 0.590688 0.747201 0.142305 0.064 Uiso 1 1 calc R U . . .
C29 C 0.50912(18) 0.78997(11) 0.16875(10) 0.0508(8) Uani 1 1 d . . . . .
H29A H 0.464388 0.800394 0.15638 0.061 Uiso 1 1 calc R U . . .
H29B H 0.53489 0.824593 0.174011 0.061 Uiso 1 1 calc R U . . .
C30 C 0.50134(16) 0.75920(10) 0.21726(9) 0.0430(7) Uani 1 1 d . . . . .
H30A H 0.546069 0.753553 0.231821 0.052 Uiso 1 1 calc R U . . .
H30B H 0.474882 0.7825 0.239786 0.052 Uiso 1 1 calc R U . . .
C31 C 0.25421(11) 0.54528(12) 0.38047(9) 0.0375(6) Uani 1 1 d D . . . .
H31A H 0.256644 0.504223 0.375014 0.045 Uiso 0.787(4) 1 calc R U P A 1
H31B H 0.240135 0.573068 0.405438 0.045 Uiso 0.213(4) 1 calc R U P A 2
C32 C 0.20973(11) 0.56808(12) 0.33961(10) 0.0387(6) Uani 1 1 d D . . . .
H32A H 0.231124 0.560186 0.307973 0.046 Uiso 0.787(4) 1 calc R U P A 1
H32B H 0.206056 0.608937 0.343031 0.046 Uiso 0.787(4) 1 calc R U P A 1
H32C H 0.214812 0.544625 0.310334 0.046 Uiso 0.213(4) 1 calc R U P A 2
H32D H 0.223962 0.606328 0.331284 0.046 Uiso 0.213(4) 1 calc R U P A 2
C33A C 0.13886(18) 0.54241(18) 0.34008(15) 0.0390(9) Uani 0.787(4) 1 d D . P A
1
H33A H 0.110978 0.559965 0.314675 0.047 Uiso 0.787(4) 1 calc R U P A 1
H33B H 0.14152 0.502061 0.333271 0.047 Uiso 0.787(4) 1 calc R U P A 1
C34A C 0.10778(16) 0.55187(18) 0.38936(14) 0.0478(10) Uani 0.787(4) 1 d D . P A
1
H34A H 0.101792 0.592271 0.394689 0.057 Uiso 0.787(4) 1 calc R U P A 1
H34B H 0.063119 0.53418 0.390334 0.057 Uiso 0.787(4) 1 calc R U P A 1
C35A C 0.15073(17) 0.52814(18) 0.42939(13) 0.0430(9) Uani 0.787(4) 1 d D . P A
1
H35A H 0.153125 0.487228 0.425877 0.052 Uiso 0.787(4) 1 calc R U P A 1
H35B H 0.129993 0.536506 0.461163 0.052 Uiso 0.787(4) 1 calc R U P A 1
C36A C 0.22156(15) 0.55241(14) 0.42805(11) 0.0336(8) Uani 0.787(4) 1 d D . P A
1
H36A H 0.219444 0.59254 0.435884 0.04 Uiso 0.787(4) 1 calc R U P A 1
H36B H 0.249039 0.534035 0.453246 0.04 Uiso 0.787(4) 1 calc R U P A 1
C33B C 0.1347(6) 0.5685(7) 0.3558(6) 0.047(4) Uani 0.213(4) 1 d D . P A 2
H33C H 0.127876 0.594184 0.383455 0.056 Uiso 0.213(4) 1 calc R U P A 2
H33D H 0.105304 0.580072 0.328735 0.056 Uiso 0.213(4) 1 calc R U P A 2
C34B C 0.1206(5) 0.5089(5) 0.3706(5) 0.042(3) Uani 0.213(4) 1 d D . P A 2
H34C H 0.072475 0.504768 0.378104 0.051 Uiso 0.213(4) 1 calc R U P A 2
H34D H 0.131359 0.483781 0.343234 0.051 Uiso 0.213(4) 1 calc R U P A 2
C35B C 0.1615(5) 0.4926(6) 0.4144(5) 0.042(3) Uani 0.213(4) 1 d D . P A 2
H35C H 0.152535 0.453219 0.422364 0.05 Uiso 0.213(4) 1 calc R U P A 2
H35D H 0.147566 0.515539 0.442433 0.05 Uiso 0.213(4) 1 calc R U P A 2
C36B C 0.2358(5) 0.5004(4) 0.4058(4) 0.031(3) Uani 0.213(4) 1 d D . P A 2
H36C H 0.258319 0.501847 0.437745 0.037 Uiso 0.213(4) 1 calc R U P A 2
H36D H 0.252806 0.467052 0.388674 0.037 Uiso 0.213(4) 1 calc R U P A 2
C37 C 0.31959(11) 0.75485(9) 0.36470(8) 0.0274(5) Uani 1 1 d . . . . .
H37 H 0.283167 0.747875 0.340623 0.033 Uiso 1 1 calc R U . . .
C38 C 0.35227(13) 0.81066(10) 0.35191(9) 0.0342(6) Uani 1 1 d . . . . .
H38A H 0.391501 0.816684 0.373159 0.041 Uiso 1 1 calc R U . . .
H38B H 0.368265 0.809467 0.317951 0.041 Uiso 1 1 calc R U . . .
C39 C 0.30359(17) 0.85919(11) 0.35787(10) 0.0517(8) Uani 1 1 d . . . . .
H39A H 0.327326 0.894548 0.351441 0.062 Uiso 1 1 calc R U . . .
H39B H 0.267113 0.8556 0.333809 0.062 Uiso 1 1 calc R U . . .
C40 C 0.27407(18) 0.86075(12) 0.40831(11) 0.0599(9) Uani 1 1 d . . . . .
H40A H 0.241495 0.891623 0.410607 0.072 Uiso 1 1 calc R U . . .
H40B H 0.309997 0.867587 0.432272 0.072 Uiso 1 1 calc R U . . .
C41 C 0.23950(17) 0.80629(12) 0.41988(12) 0.0606(9) Uani 1 1 d . . . . .
H41A H 0.201346 0.800998 0.397487 0.073 Uiso 1 1 calc R U . . .
H41B H 0.221732 0.807644 0.453367 0.073 Uiso 1 1 calc R U . . .
C42 C 0.28768(14) 0.75709(11) 0.41508(10) 0.0413(6) Uani 1 1 d . . . . .
H42A H 0.323225 0.760382 0.439892 0.05 Uiso 1 1 calc R U . . .
H42B H 0.263093 0.722051 0.421137 0.05 Uiso 1 1 calc R U . . .
C43A C 0.36145(18) 0.61802(17) 0.52449(13) 0.0490(9) Uani 0.881(3) 1 d D U P B
1
H43A H 0.351483 0.629892 0.490493 0.059 Uiso 0.881(3) 1 calc R U P B 1
C44A C 0.2976(2) 0.5978(3) 0.54752(17) 0.0815(16) Uani 0.881(3) 1 d D U P B 1
H44A H 0.264198 0.627651 0.546829 0.122 Uiso 0.881(3) 1 calc R U P B 1
H44B H 0.306289 0.587051 0.581205 0.122 Uiso 0.881(3) 1 calc R U P B 1
H44C H 0.280657 0.565643 0.529496 0.122 Uiso 0.881(3) 1 calc R U P B 1
C45A C 0.3914(3) 0.66629(16) 0.55112(17) 0.0864(16) Uani 0.881(3) 1 d D U P B 1
H45A H 0.433018 0.677549 0.535135 0.13 Uiso 0.881(3) 1 calc R U P B 1
H45B H 0.400929 0.655411 0.584668 0.13 Uiso 0.881(3) 1 calc R U P B 1
H45C H 0.359882 0.697473 0.550972 0.13 Uiso 0.881(3) 1 calc R U P B 1
C43B C 0.3584(14) 0.6076(11) 0.5459(11) 0.057(4) Uani 0.119(3) 1 d D U P B 2
H43B H 0.364237 0.611336 0.58177 0.069 Uiso 0.119(3) 1 calc R U P B 2
C44B C 0.2979(14) 0.5752(16) 0.5320(14) 0.065(5) Uani 0.119(3) 1 d D U P B 2
H44D H 0.257702 0.595328 0.542266 0.098 Uiso 0.119(3) 1 calc R U P B 2
H44E H 0.299085 0.538734 0.547754 0.098 Uiso 0.119(3) 1 calc R U P B 2
H44F H 0.297024 0.570297 0.496683 0.098 Uiso 0.119(3) 1 calc R U P B 2
C45B C 0.3619(18) 0.6604(12) 0.5202(11) 0.070(5) Uani 0.119(3) 1 d D U P B 2
H45D H 0.321073 0.681749 0.526294 0.104 Uiso 0.119(3) 1 calc R U P B 2
H45E H 0.366403 0.653438 0.485344 0.104 Uiso 0.119(3) 1 calc R U P B 2
H45F H 0.400719 0.681497 0.531707 0.104 Uiso 0.119(3) 1 calc R U P B 2
C46 C 0.40580(13) 0.42685(12) 0.46876(9) 0.0430(7) Uani 1 1 d D . . . .
H46A H 0.422319 0.391148 0.482963 0.052 Uiso 0.603(8) 1 calc R U P C 1
H46B H 0.380808 0.45074 0.44526 0.052 Uiso 0.397(8) 1 calc R U P C 2
C47A C 0.4095(2) 0.41536(18) 0.41513(16) 0.0322(13) Uani 0.603(8) 1 d D . P C 1
H47A H 0.393563 0.447947 0.397179 0.048 Uiso 0.603(8) 1 calc R U P C 1
H47B H 0.38137 0.383216 0.407291 0.048 Uiso 0.603(8) 1 calc R U P C 1
H47C H 0.455852 0.407447 0.406023 0.048 Uiso 0.603(8) 1 calc R U P C 1
C48A C 0.3434(4) 0.4339(4) 0.4926(3) 0.0452(19) Uani 0.603(8) 1 d D . P C 1
H48A H 0.350865 0.437666 0.527575 0.068 Uiso 0.603(8) 1 calc R U P C 1
H48B H 0.315092 0.401381 0.486428 0.068 Uiso 0.603(8) 1 calc R U P C 1
H48C H 0.321313 0.467339 0.480259 0.068 Uiso 0.603(8) 1 calc R U P C 1
C47B C 0.4273(3) 0.3869(3) 0.4387(2) 0.0334(19) Uani 0.397(8) 1 d D . P C 2
H47D H 0.388854 0.366656 0.425541 0.05 Uiso 0.397(8) 1 calc R U P C 2
H47E H 0.456074 0.361013 0.456618 0.05 Uiso 0.397(8) 1 calc R U P C 2
H47F H 0.452723 0.403649 0.412127 0.05 Uiso 0.397(8) 1 calc R U P C 2
C48B C 0.3524(5) 0.4193(5) 0.5076(4) 0.032(2) Uani 0.397(8) 1 d D . P C 2
H48D H 0.312664 0.4021 0.493091 0.048 Uiso 0.397(8) 1 calc R U P C 2
H48E H 0.340384 0.4556 0.521132 0.048 Uiso 0.397(8) 1 calc R U P C 2
H48F H 0.369638 0.395288 0.533396 0.048 Uiso 0.397(8) 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O9 1.9865(14) . ?
Zr1 O5 1.9877(14) . ?
Zr1 O1 1.9967(14) . ?
Zr1 O3 2.1557(14) . ?
Zr1 O3 2.1589(14) 5_666 ?
Zr1 O7 2.3029(15) . ?
Zr1 Zr1 3.4918(4) 5_666 ?
Si1 O5 1.6113(15) . ?
Si1 O10 1.6241(16) . ?
Si1 O12 1.6298(16) . ?
Si1 C31 1.853(2) . ?
Si2 O12 1.6134(16) . ?
Si2 O2 1.6159(15) . ?
Si2 O13 1.6243(15) . ?
Si2 C37 1.849(2) . ?
Si3 O9 1.6117(15) . ?
Si3 O14 1.6200(15) . ?
Si3 O2 1.6249(15) . ?
Si3 C1 1.862(2) . ?
Si4 O1 1.6133(15) . ?
Si4 O6 1.6167(15) . ?
Si4 O11 1.6247(15) . ?
Si4 C13 1.851(2) . ?
Si5 O10 1.6128(16) . ?
Si5 O6 1.6172(16) . ?
Si5 O8 1.6224(15) . ?
Si5 C19 1.851(2) . ?
Si6 O4 1.6181(15) . ?
Si6 O13 1.6204(15) . ?
Si6 O8 1.6240(15) . ?
Si6 C25 1.851(2) . ?
Si7 O11 1.6123(15) . ?
Si7 O14 1.6131(15) . ?
Si7 O4 1.6168(15) . ?
Si7 C7 1.842(2) . ?
O3 C46 1.451(3) . ?
O7 C43A 1.460(4) . ?
O7 C43B 1.47(3) . ?
O7 H7C 0.887(16) . ?
C1 C6 1.538(3) . ?
C1 C2 1.538(3) . ?
C1 H1 1 . ?
C2 C3 1.519(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.514(4) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.516(4) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.522(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.526(3) . ?
C7 C12 1.539(3) . ?
C7 H7 1 . ?
C8 C9 1.522(3) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.521(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.513(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.527(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18B 1.429(15) . ?
C13 C14A 1.499(3) . ?
C13 C14B 1.544(15) . ?
C13 C18A 1.551(3) . ?
C13 H13A 1 . ?
C13 H13B 1 . ?
C14A C15A 1.520(4) . ?
C14A H14A 0.99 . ?
C14A H14B 0.99 . ?
C15A C16A 1.516(4) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C16A C17A 1.507(5) . ?
C16A H16A 0.99 . ?
C16A H16B 0.99 . ?
C17A C18A 1.522(4) . ?
C17A H17A 0.99 . ?
C17A H17B 0.99 . ?
C18A H18A 0.99 . ?
C18A H18B 0.99 . ?
C14B C15B 1.523(18) . ?
C14B H14C 0.99 . ?
C14B H14D 0.99 . ?
C15B C16B 1.498(18) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16B C17B 1.516(18) . ?
C16B H16C 0.99 . ?
C16B H16D 0.99 . ?
C17B C18B 1.505(17) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B H18C 0.99 . ?
C18B H18D 0.99 . ?
C19 C24 1.533(3) . ?
C19 C20 1.548(3) . ?
C19 H19 1 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.518(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.522(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.528(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.525(3) . ?
C25 C30 1.527(3) . ?
C25 H25 1 . ?
C26 C27 1.527(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.502(4) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.508(4) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.537(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C36B 1.337(9) . ?
C31 C36A 1.475(4) . ?
C31 C32 1.537(3) . ?
C31 H31A 1 . ?
C31 H31B 1 . ?
C32 C33A 1.547(4) . ?
C32 C33B 1.566(13) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 H32C 0.99 . ?
C32 H32D 0.99 . ?
C33A C34A 1.511(5) . ?
C33A H33A 0.99 . ?
C33A H33B 0.99 . ?
C34A C35A 1.511(5) . ?
C34A H34A 0.99 . ?
C34A H34B 0.99 . ?
C35A C36A 1.533(4) . ?
C35A H35A 0.99 . ?
C35A H35B 0.99 . ?
C36A H36A 0.99 . ?
C36A H36B 0.99 . ?
C33B C34B 1.517(15) . ?
C33B H33C 0.99 . ?
C33B H33D 0.99 . ?
C34B C35B 1.510(14) . ?
C34B H34C 0.99 . ?
C34B H34D 0.99 . ?
C35B C36B 1.518(12) . ?
C35B H35C 0.99 . ?
C35B H35D 0.99 . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
C37 C42 1.530(3) . ?
C37 C38 1.534(3) . ?
C37 H37 1 . ?
C38 C39 1.529(3) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.512(4) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.515(4) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.532(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43A C45A 1.499(5) . ?
C43A C44A 1.508(6) . ?
C43A H43A 1 . ?
C44A H44A 0.98 . ?
C44A H44B 0.98 . ?
C44A H44C 0.98 . ?
C45A H45A 0.98 . ?
C45A H45B 0.98 . ?
C45A H45C 0.98 . ?
C43B C45B 1.46(2) . ?
C43B C44B 1.49(2) . ?
C43B H43B 1 . ?
C44B H44D 0.98 . ?
C44B H44E 0.98 . ?
C44B H44F 0.98 . ?
C45B H45D 0.98 . ?
C45B H45E 0.98 . ?
C45B H45F 0.98 . ?
C46 C47B 1.340(6) . ?
C46 C48A 1.420(8) . ?
C46 C48B 1.523(10) . ?
C46 C47A 1.506(5) . ?
C46 H46A 1 . ?
C46 H46B 1 . ?
C47A H47A 0.98 . ?
C47A H47B 0.98 . ?
C47A H47C 0.98 . ?
C48A H48A 0.98 . ?
C48A H48B 0.98 . ?
C48A H48C 0.98 . ?
C47B H47D 0.98 . ?
C47B H47E 0.98 . ?
C47B H47F 0.98 . ?
C48B H48D 0.98 . ?
C48B H48E 0.98 . ?
C48B H48F 0.98 . ?

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
O9 Zr1 O5 96.84(6) . . ?
O9 Zr1 O1 99.05(6) . . ?
O5 Zr1 O1 99.68(6) . . ?
O9 Zr1 O3 161.96(5) . . ?
O5 Zr1 O3 96.73(6) . . ?
O1 Zr1 O3 90.32(6) . . ?
O9 Zr1 O3 92.01(5) . 5_666 ?
O5 Zr1 O3 162.78(6) . 5_666 ?
O1 Zr1 O3 93.45(6) . 5_666 ?
O3 Zr1 O3 71.94(6) . 5_666 ?
O9 Zr1 O7 88.16(6) . . ?
O5 Zr1 O7 85.64(6) . . ?
O1 Zr1 O7 170.40(6) . . ?
O3 Zr1 O7 81.08(6) . . ?
O3 Zr1 O7 79.90(6) 5_666 . ?
O9 Zr1 Zr1 127.49(4) . 5_666 ?
O5 Zr1 Zr1 131.52(4) . 5_666 ?
O1 Zr1 Zr1 92.32(4) . 5_666 ?
O3 Zr1 Zr1 36.00(4) . 5_666 ?
O3 Zr1 Zr1 35.94(4) 5_666 5_666 ?
O7 Zr1 Zr1 78.22(4) . 5_666 ?
O5 Si1 O10 109.76(8) . . ?
O5 Si1 O12 109.42(8) . . ?
O10 Si1 O12 108.79(8) . . ?
O5 Si1 C31 114.34(9) . . ?
O10 Si1 C31 105.26(11) . . ?
O12 Si1 C31 109.10(10) . . ?
O12 Si2 O2 109.49(8) . . ?
O12 Si2 O13 109.66(8) . . ?
O2 Si2 O13 110.05(8) . . ?
O12 Si2 C37 109.62(9) . . ?
O2 Si2 C37 107.27(9) . . ?
O13 Si2 C37 110.72(9) . . ?
O9 Si3 O14 110.24(8) . . ?
O9 Si3 O2 108.82(8) . . ?
O14 Si3 O2 107.91(8) . . ?
O9 Si3 C1 115.20(9) . . ?
O14 Si3 C1 105.65(9) . . ?
O2 Si3 C1 108.77(9) . . ?
O1 Si4 O6 110.22(8) . . ?
O1 Si4 O11 109.44(8) . . ?
O6 Si4 O11 108.79(8) . . ?
O1 Si4 C13 111.86(9) . . ?
O6 Si4 C13 108.97(9) . . ?
O11 Si4 C13 107.48(9) . . ?
O10 Si5 O6 109.37(8) . . ?
O10 Si5 O8 108.98(8) . . ?
O6 Si5 O8 109.03(8) . . ?
O10 Si5 C19 109.71(10) . . ?
O6 Si5 C19 109.09(10) . . ?
O8 Si5 C19 110.64(9) . . ?
O4 Si6 O13 109.19(8) . . ?
O4 Si6 O8 108.81(8) . . ?
O13 Si6 O8 109.88(8) . . ?
O4 Si6 C25 108.11(9) . . ?
O13 Si6 C25 111.24(9) . . ?
O8 Si6 C25 109.56(9) . . ?
O11 Si7 O14 109.43(8) . . ?
O11 Si7 O4 109.56(8) . . ?
O14 Si7 O4 109.07(8) . . ?
O11 Si7 C7 109.29(9) . . ?
O14 Si7 C7 109.20(9) . . ?
O4 Si7 C7 110.29(9) . . ?
Si4 O1 Zr1 141.62(9) . . ?
Si2 O2 Si3 147.78(10) . . ?
C46 O3 Zr1 126.71(15) . . ?
C46 O3 Zr1 125.21(15) . 5_666 ?
Zr1 O3 Zr1 108.06(6) . 5_666 ?
Si7 O4 Si6 149.50(10) . . ?
Si1 O5 Zr1 157.88(9) . . ?
Si4 O6 Si5 163.38(11) . . ?
C43A O7 Zr1 125.34(18) . . ?
C43B O7 Zr1 150.7(11) . . ?
C43A O7 H7C 118.9(17) . . ?
C43B O7 H7C 94(2) . . ?
Zr1 O7 H7C 115.4(17) . . ?
Si5 O8 Si6 141.94(10) . . ?
Si3 O9 Zr1 156.01(9) . . ?
Si5 O10 Si1 146.01(10) . . ?
Si2 O12 Si1 149.90(10) . . ?
Si6 O13 Si2 149.53(10) . . ?
C6 C1 C2 110.2(2) . . ?
C6 C1 Si3 111.00(15) . . ?
C2 C1 Si3 110.18(15) . . ?
C6 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
Si3 C1 H1 108.5 . . ?
C3 C2 C1 112.9(2) . . ?
C3 C2 H2A 109 . . ?
C1 C2 H2A 109 . . ?
C3 C2 H2B 109 . . ?
C1 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 111.0(3) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108 . . ?
C3 C4 C5 110.8(2) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.0(2) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
C5 C6 C1 113.0(2) . . ?
C5 C6 H6A 109 . . ?
C1 C6 H6A 109 . . ?
C5 C6 H6B 109 . . ?
C1 C6 H6B 109 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 109.96(19) . . ?
C8 C7 Si7 112.54(15) . . ?
C12 C7 Si7 112.47(15) . . ?
C8 C7 H7 107.2 . . ?
C12 C7 H7 107.2 . . ?
Si7 C7 H7 107.2 . . ?
C9 C8 C7 111.6(2) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108 . . ?
C10 C9 C8 111.3(2) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108 . . ?
C11 C10 C9 111.4(2) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C10 C11 C12 111.1(2) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108 . . ?
Si7 O11 Si4 146.86(10) . . ?
C11 C12 C7 111.4(2) . . ?
C11 C12 H12A 109.3 . . ?
C7 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C7 C12 H12B 109.3 . . ?
H12A C12 H12B 108 . . ?
C18B C13 C14B 116.6(13) . . ?
C14A C13 C18A 110.6(2) . . ?
C18B C13 Si4 120.0(8) . . ?
C14A C13 Si4 112.86(17) . . ?
C14B C13 Si4 114.6(8) . . ?
C18A C13 Si4 110.92(17) . . ?
C14A C13 H13A 107.4 . . ?
C18A C13 H13A 107.4 . . ?
Si4 C13 H13A 107.4 . . ?
C18B C13 H13B 99.9 . . ?
C14B C13 H13B 99.9 . . ?
Si4 C13 H13B 99.9 . . ?
C13 C14A C15A 112.1(2) . . ?
C13 C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13 C14A H14B 109.2 . . ?
C15A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
C16A C15A C14A 110.8(3) . . ?
C16A C15A H15A 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C16A C15A H15B 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 108.1 . . ?
C17A C16A C15A 111.5(3) . . ?
C17A C16A H16A 109.3 . . ?
C15A C16A H16A 109.3 . . ?
C17A C16A H16B 109.3 . . ?
C15A C16A H16B 109.3 . . ?
H16A C16A H16B 108 . . ?
C16A C17A C18A 111.1(3) . . ?
C16A C17A H17A 109.4 . . ?
C18A C17A H17A 109.4 . . ?
C16A C17A H17B 109.4 . . ?
C18A C17A H17B 109.4 . . ?
H17A C17A H17B 108 . . ?
C17A C18A C13 111.7(2) . . ?
C17A C18A H18A 109.3 . . ?
C13 C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
C13 C18A H18B 109.3 . . ?
H18A C18A H18B 107.9 . . ?
C15B C14B C13 114.2(17) . . ?
C15B C14B H14C 108.7 . . ?
C13 C14B H14C 108.7 . . ?
C15B C14B H14D 108.7 . . ?
C13 C14B H14D 108.7 . . ?
H14C C14B H14D 107.6 . . ?
C16B C15B C14B 104(2) . . ?
C16B C15B H15C 111 . . ?
C14B C15B H15C 111 . . ?
C16B C15B H15D 111 . . ?
C14B C15B H15D 111 . . ?
H15C C15B H15D 109 . . ?
C15B C16B C17B 111(2) . . ?
C15B C16B H16C 109.4 . . ?
C17B C16B H16C 109.4 . . ?
C15B C16B H16D 109.4 . . ?
C17B C16B H16D 109.4 . . ?
H16C C16B H16D 108 . . ?
C18B C17B C16B 108.3(19) . . ?
C18B C17B H17C 110 . . ?
C16B C17B H17C 110 . . ?
C18B C17B H17D 110 . . ?
C16B C17B H17D 110 . . ?
H17C C17B H17D 108.4 . . ?
C13 C18B C17B 115.4(15) . . ?
C13 C18B H18C 108.4 . . ?
C17B C18B H18C 108.4 . . ?
C13 C18B H18D 108.4 . . ?
C17B C18B H18D 108.4 . . ?
H18C C18B H18D 107.5 . . ?
C24 C19 C20 110.7(2) . . ?
C24 C19 Si5 112.15(16) . . ?
C20 C19 Si5 110.35(15) . . ?
C24 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
Si5 C19 H19 107.8 . . ?
Si7 O14 Si3 148.14(11) . . ?
C21 C20 C19 113.0(2) . . ?
C21 C20 H20A 109 . . ?
C19 C20 H20A 109 . . ?
C21 C20 H20B 109 . . ?
C19 C20 H20B 109 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 111.0(2) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
C21 C22 C23 111.0(2) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108 . . ?
C22 C23 C24 111.0(2) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108 . . ?
C23 C24 C19 112.7(2) . . ?
C23 C24 H24A 109.1 . . ?
C19 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C19 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C30 109.9(2) . . ?
C26 C25 Si6 111.10(15) . . ?
C30 C25 Si6 111.47(15) . . ?
C26 C25 H25 108.1 . . ?
C30 C25 H25 108.1 . . ?
Si6 C25 H25 108.1 . . ?
C25 C26 C27 112.3(2) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 110.8(2) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 110.5(2) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 111.6(2) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108 . . ?
C25 C30 C29 112.4(2) . . ?
C25 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C25 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C36B C31 C32 120.8(5) . . ?
C36A C31 C32 110.7(2) . . ?
C36B C31 Si1 125.0(5) . . ?
C36A C31 Si1 117.2(2) . . ?
C32 C31 Si1 111.02(16) . . ?
C36A C31 H31A 105.7 . . ?
C32 C31 H31A 105.7 . . ?
Si1 C31 H31A 105.7 . . ?
C36B C31 H31B 95.9 . . ?
C32 C31 H31B 95.9 . . ?
Si1 C31 H31B 95.9 . . ?
C31 C32 C33A 112.5(2) . . ?
C31 C32 C33B 110.4(6) . . ?
C31 C32 H32A 109.1 . . ?
C33A C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33A C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C31 C32 H32C 109.6 . . ?
C33B C32 H32C 109.6 . . ?
C31 C32 H32D 109.6 . . ?
C33B C32 H32D 109.6 . . ?
H32C C32 H32D 108.1 . . ?
C34A C33A C32 108.9(3) . . ?
C34A C33A H33A 109.9 . . ?
C32 C33A H33A 109.9 . . ?
C34A C33A H33B 109.9 . . ?
C32 C33A H33B 109.9 . . ?
H33A C33A H33B 108.3 . . ?
C35A C34A C33A 111.5(3) . . ?
C35A C34A H34A 109.3 . . ?
C33A C34A H34A 109.3 . . ?
C35A C34A H34B 109.3 . . ?
C33A C34A H34B 109.3 . . ?
H34A C34A H34B 108 . . ?
C34A C35A C36A 111.4(3) . . ?
C34A C35A H35A 109.4 . . ?
C36A C35A H35A 109.4 . . ?
C34A C35A H35B 109.4 . . ?
C36A C35A H35B 109.4 . . ?
H35A C35A H35B 108 . . ?
C31 C36A C35A 112.7(3) . . ?
C31 C36A H36A 109 . . ?
C35A C36A H36A 109 . . ?
C31 C36A H36B 109 . . ?
C35A C36A H36B 109 . . ?
H36A C36A H36B 107.8 . . ?
C34B C33B C32 104.4(10) . . ?
C34B C33B H33C 110.9 . . ?
C32 C33B H33C 110.9 . . ?
C34B C33B H33D 110.9 . . ?
C32 C33B H33D 110.9 . . ?
H33C C33B H33D 108.9 . . ?
C35B C34B C33B 111.0(11) . . ?
C35B C34B H34C 109.4 . . ?
C33B C34B H34C 109.4 . . ?
C35B C34B H34D 109.4 . . ?
C33B C34B H34D 109.4 . . ?
H34C C34B H34D 108 . . ?
C34B C35B C36B 112.0(10) . . ?
C34B C35B H35C 109.2 . . ?
C36B C35B H35C 109.2 . . ?
C34B C35B H35D 109.2 . . ?
C36B C35B H35D 109.2 . . ?
H35C C35B H35D 107.9 . . ?
C31 C36B C35B 116.7(9) . . ?
C31 C36B H36C 108.1 . . ?
C35B C36B H36C 108.1 . . ?
C31 C36B H36D 108.1 . . ?
C35B C36B H36D 108.1 . . ?
H36C C36B H36D 107.3 . . ?
C42 C37 C38 110.8(2) . . ?
C42 C37 Si2 110.37(15) . . ?
C38 C37 Si2 112.21(16) . . ?
C42 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
Si2 C37 H37 107.7 . . ?
C39 C38 C37 111.8(2) . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 111.5(2) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108 . . ?
C39 C40 C41 110.5(3) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 111.3(3) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
C37 C42 C41 111.6(2) . . ?
C37 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C37 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108 . . ?
O7 C43A C45A 109.7(3) . . ?
O7 C43A C44A 109.0(3) . . ?
C45A C43A C44A 112.5(3) . . ?
O7 C43A H43A 108.5 . . ?
C45A C43A H43A 108.5 . . ?
C44A C43A H43A 108.5 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C45B C43B O7 105(2) . . ?
C45B C43B C44B 112(3) . . ?
O7 C43B C44B 99(2) . . ?
C45B C43B H43B 113.4 . . ?
O7 C43B H43B 113.4 . . ?
C44B C43B H43B 113.4 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C47B C46 O3 116.4(3) . . ?
C48A C46 O3 112.2(4) . . ?
C47B C46 C48B 125.0(6) . . ?
O3 C46 C48B 109.7(6) . . ?
C48A C46 C47A 121.3(5) . . ?
O3 C46 C47A 113.5(2) . . ?
C48A C46 H46A 102.2 . . ?
O3 C46 H46A 102.2 . . ?
C47A C46 H46A 102.2 . . ?
C47B C46 H46B 99.9 . . ?
O3 C46 H46B 99.9 . . ?
C48B C46 H46B 99.9 . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?


####################################################################### 
# 
# 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_III
_database_code_depnum_ccdc_archive 'CCDC 2009175'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_III                 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Due to the disorder of the interstitial molecules and leading to very 
          poor diffraction quality. Multiple crystals were tested, but this was
          best data set.
;
_vrf_PLAT220_III                 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio 
RESPONSE: Due to the disorder of the isopropyl and cyclohexane molecules.
;
_vrf_PLAT222_III                 
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.8 Ratio 
RESPONSE: Due to the disorder of the isopropyl and cyclohexane molecules.
;
_vrf_PLAT241_III                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O6 Check 
RESPONSE: Due to the disorder of the isopropyl and cyclohexane molecules.
;
_vrf_PLAT242_III                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C6 Check 
RESPONSE: Due to the disorder of the isopropyl and cyclohexane molecules.
;
_vrf_PLAT342_III                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0137 Ang.  
RESPONSE: Due to the poor diffraction quality of the high angle data and 
          the number of disordered atoms.
;
# end Validation Reply Form

_audit_creation_date             2019-12-09T15:38:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C68 H156 Hf2 O28 Si14'
_chemical_formula_weight         2172.16

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.563(4)
_cell_length_b                   22.017(4)
_cell_length_c                   26.445(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10808(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3750
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      20.41

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             4512

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

_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6912
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.901

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_number            54603
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9914
_reflns_number_gt                5785
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+10.7932P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9914
_refine_ls_number_parameters     674
_refine_ls_number_restraints     939
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.107
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 The majority of the isobutyl and isopropyl groups were positionally disordered.
 For carbon atoms C10 < C12, C14 < C16, C18 < C20, C28, C30, and C31, the atom
 sites were split into two positions (A and B) with sites occupancies of 0.52
 and 0.48, respectively. For carbon atoms C22 < C24, the atoms sites were also 
 split into two positions (A and B) with site occupancies of 0.64 and 0.36, 
 respectively.

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  0.000  0.000  0.000        40         8 ' '
   2  0.000  0.500  0.500        40         8 ' '
   3  0.149  0.337  0.197        18         0 ' '
   4  0.160  0.347  0.317        13         1 ' '
   5  0.149  0.163  0.697        19         1 ' '
   6  0.160  0.153  0.817        13         1 ' '
   7  0.341  0.845  0.311        15         1 ' '
   8  0.341  0.655  0.811        15         1 ' '
   9  0.351  0.838  0.191        17         1 ' '
  10  0.351  0.662  0.691        17         1 ' '
  11  0.500  0.000  0.500        40         8 ' '
  12  0.500  0.500  1.000        40         8 ' '
  13  0.659  0.345  0.189        15         1 ' '
  14  0.649  0.338  0.309        16         0 ' '
  15  0.659  0.155  0.689        15         1 ' '
  16  0.649  0.162  0.809        17         1 ' '
  17  0.841  0.845  0.189        15         1 ' '
  18  0.841  0.655  0.689        15         1 ' '
  19  0.851  0.838  0.309        17         1 ' '
  20  0.851  0.662  0.809        17         1 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ? 

  The unit cell contains highly disordered interstitial benzene
  molecules which have been treated as a diffuse contribution to the overall 
  scattering without specific atoms positions by PLATON/SQUEEZE.
  The squeezed atoms were not included in the CIF.
  
  References:
  Spek, A.L. (2009). Acta Cryst. D65, 148-155.
  Spek, A.L. (2015). Acta Cryst. C71, 9-18.
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.583 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.44244(2) 0.45130(2) 0.53123(2) 0.03067(11) Uani 1 1 d . . . . .
Si1 Si 0.30275(11) 0.45698(10) 0.62168(9) 0.0395(5) Uani 1 1 d . . . . .
Si2 Si 0.25027(11) 0.32735(11) 0.59618(9) 0.0434(6) Uani 1 1 d . . . . .
Si3 Si 0.37333(11) 0.30368(9) 0.51776(8) 0.0339(5) Uani 1 1 d . . . . .
Si4 Si 0.53090(11) 0.38684(11) 0.62955(8) 0.0392(6) Uani 1 1 d . . . . .
Si5 Si 0.40138(12) 0.40510(13) 0.70587(9) 0.0486(6) Uani 1 1 d . . . . .
Si6 Si 0.34873(12) 0.27443(12) 0.68293(9) 0.0487(6) Uani 1 1 d . . . . .
Si7 Si 0.47032(11) 0.25543(10) 0.60457(9) 0.0388(6) Uani 1 1 d . . . . .
O1 O 0.5198(2) 0.4291(2) 0.58011(18) 0.0353(12) Uani 1 1 d . . . . .
O2 O 0.2965(3) 0.3095(2) 0.5462(2) 0.0504(15) Uani 1 1 d . . . . .
O3 O 0.4797(3) 0.5430(2) 0.52835(17) 0.0342(11) Uani 1 1 d . U . . .
O4 O 0.4134(3) 0.2453(2) 0.65091(19) 0.0427(13) Uani 1 1 d . . . . .
O5 O 0.3647(2) 0.4672(2) 0.57997(18) 0.0354(12) Uani 1 1 d . . . . .
O6 O 0.4752(3) 0.4085(3) 0.6732(2) 0.0601(17) Uani 1 1 d . . . . .
O7 O 0.3718(3) 0.4911(2) 0.4702(2) 0.0424(13) Uani 1 1 d D . . . .
H7D H 0.384(4) 0.512(3) 0.4406(17) 0.051 Uiso 1 1 d D U . . .
O8 O 0.3774(3) 0.3345(3) 0.7124(2) 0.0547(14) Uani 1 1 d . . . . .
O9 O 0.4080(2) 0.3699(2) 0.51164(19) 0.0369(12) Uani 1 1 d . . . . .
O10 O 0.3393(3) 0.4419(2) 0.67611(19) 0.0443(13) Uani 1 1 d . . . . .
O11 O 0.5150(3) 0.3167(2) 0.6148(2) 0.0460(14) Uani 1 1 d . . . . .
O12 O 0.2528(3) 0.4000(2) 0.6050(2) 0.0485(14) Uani 1 1 d . . . . .
O13 O 0.2842(3) 0.2934(3) 0.6454(2) 0.0558(15) Uani 1 1 d . . . . .
O14 O 0.4261(3) 0.2618(2) 0.55202(19) 0.0396(13) Uani 1 1 d . . . . .
C1 C 0.6231(4) 0.3944(4) 0.6546(3) 0.0407(19) Uani 1 1 d . . . . .
H1A H 0.655926 0.372546 0.631413 0.049 Uiso 1 1 calc R U . . .
H1B H 0.63634 0.437934 0.653221 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6380(4) 0.3718(5) 0.7082(3) 0.063(3) Uani 1 1 d . . . . .
H2A H 0.603566 0.391938 0.731991 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6258(6) 0.3013(5) 0.7103(4) 0.101(4) Uani 1 1 d . . . . .
H3A H 0.63407 0.286818 0.744877 0.152 Uiso 1 1 calc R U . . .
H3B H 0.659404 0.281183 0.687224 0.152 Uiso 1 1 calc R U . . .
H3C H 0.576193 0.291992 0.700234 0.152 Uiso 1 1 calc R U . . .
C4 C 0.7136(5) 0.3830(5) 0.7263(4) 0.089(4) Uani 1 1 d . . . . .
H4A H 0.7193 0.366414 0.760473 0.134 Uiso 1 1 calc R U . . .
H4B H 0.723132 0.426732 0.726813 0.134 Uiso 1 1 calc R U . . .
H4C H 0.747714 0.362986 0.70341 0.134 Uiso 1 1 calc R U . . .
C5 C 0.5282(5) 0.1879(4) 0.6012(3) 0.062(2) Uani 1 1 d . U . . .
H5A H 0.557791 0.18672 0.632342 0.075 Uiso 1 1 calc R U . . .
H5B H 0.496676 0.151661 0.601714 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5801(5) 0.1820(5) 0.5549(4) 0.074(3) Uani 1 1 d . U . . .
H6 H 0.553042 0.19456 0.523929 0.088 Uiso 1 1 calc R U . . .
C7 C 0.6063(7) 0.1158(6) 0.5470(5) 0.140(5) Uani 1 1 d . U . . .
H7A H 0.635022 0.11339 0.51601 0.21 Uiso 1 1 calc R U . . .
H7B H 0.564586 0.088733 0.544225 0.21 Uiso 1 1 calc R U . . .
H7C H 0.635915 0.103385 0.575947 0.21 Uiso 1 1 calc R U . . .
C8 C 0.6429(6) 0.2239(6) 0.5610(5) 0.110(4) Uani 1 1 d . U . . .
H8A H 0.674613 0.220361 0.53153 0.165 Uiso 1 1 calc R U . . .
H8B H 0.669619 0.213075 0.591639 0.165 Uiso 1 1 calc R U . . .
H8C H 0.625511 0.265822 0.563803 0.165 Uiso 1 1 calc R U . . .
C9 C 0.3134(6) 0.2180(5) 0.7284(4) 0.083(3) Uani 1 1 d D U . . .
H9A H 0.296804 0.240301 0.758757 0.099 Uiso 0.522(6) 1 calc R U P A 1
H9B H 0.270402 0.198857 0.712986 0.099 Uiso 0.522(6) 1 calc R U P A 1
H9C H 0.263514 0.228736 0.738268 0.099 Uiso 0.478(6) 1 calc R U P A 2
H9D H 0.312818 0.177155 0.712812 0.099 Uiso 0.478(6) 1 calc R U P A 2
C10A C 0.3659(10) 0.1652(8) 0.7466(7) 0.089(4) Uani 0.522(6) 1 d D U P A 1
H10A H 0.396124 0.14997 0.71803 0.106 Uiso 0.522(6) 1 calc R U P A 1
C11A C 0.4111(14) 0.1964(13) 0.7856(8) 0.103(5) Uani 0.522(6) 1 d D U P A 1
H11A H 0.423824 0.167466 0.812303 0.154 Uiso 0.522(6) 1 calc R U P A 1
H11B H 0.383894 0.230248 0.80029 0.154 Uiso 0.522(6) 1 calc R U P A 1
H11C H 0.45509 0.211934 0.769762 0.154 Uiso 0.522(6) 1 calc R U P A 1
C12A C 0.3289(13) 0.1132(10) 0.7738(8) 0.104(6) Uani 0.522(6) 1 d D U P A 1
H12A H 0.363795 0.092408 0.795555 0.156 Uiso 0.522(6) 1 calc R U P A 1
H12B H 0.309688 0.084541 0.7489 0.156 Uiso 0.522(6) 1 calc R U P A 1
H12C H 0.289441 0.12917 0.794502 0.156 Uiso 0.522(6) 1 calc R U P A 1
C10B C 0.3625(11) 0.2184(12) 0.7747(7) 0.095(4) Uani 0.478(6) 1 d D U P A 2
H10B H 0.368375 0.260746 0.787757 0.114 Uiso 0.478(6) 1 calc R U P A 2
C11B C 0.4355(13) 0.1906(14) 0.7631(9) 0.099(5) Uani 0.478(6) 1 d D U P A 2
H11D H 0.463843 0.187907 0.794326 0.149 Uiso 0.478(6) 1 calc R U P A 2
H11E H 0.461004 0.216223 0.738627 0.149 Uiso 0.478(6) 1 calc R U P A 2
H11F H 0.42891 0.149908 0.748939 0.149 Uiso 0.478(6) 1 calc R U P A 2
C12B C 0.3234(14) 0.1791(12) 0.8139(8) 0.112(5) Uani 0.478(6) 1 d D U P A 2
H12D H 0.358856 0.158188 0.835098 0.168 Uiso 0.478(6) 1 calc R U P A 2
H12E H 0.293406 0.148974 0.796465 0.168 Uiso 0.478(6) 1 calc R U P A 2
H12F H 0.292806 0.2049 0.835118 0.168 Uiso 0.478(6) 1 calc R U P A 2
C13 C 0.1565(4) 0.3016(4) 0.5882(4) 0.063(2) Uani 1 1 d D U . . .
H13A H 0.134527 0.328842 0.562763 0.075 Uiso 0.522(6) 1 calc R U P A 1
H13B H 0.159129 0.260863 0.572479 0.075 Uiso 0.522(6) 1 calc R U P A 1
H13C H 0.135916 0.320635 0.557552 0.075 Uiso 0.478(6) 1 calc R U P A 2
H13D H 0.156071 0.257036 0.583249 0.075 Uiso 0.478(6) 1 calc R U P A 2
C14A C 0.1038(10) 0.2967(10) 0.6303(8) 0.079(3) Uani 0.522(6) 1 d D U P A 1
H14A H 0.119243 0.266937 0.656752 0.094 Uiso 0.522(6) 1 calc R U P A 1
C15A C 0.0932(13) 0.3587(10) 0.6512(9) 0.082(5) Uani 0.522(6) 1 d D U P A 1
H15A H 0.04848 0.359965 0.670794 0.123 Uiso 0.522(6) 1 calc R U P A 1
H15B H 0.090306 0.388015 0.623309 0.123 Uiso 0.522(6) 1 calc R U P A 1
H15C H 0.133929 0.36919 0.673098 0.123 Uiso 0.522(6) 1 calc R U P A 1
C16A C 0.0292(9) 0.2814(11) 0.6080(10) 0.098(5) Uani 0.522(6) 1 d D U P A 1
H16A H -0.005378 0.275253 0.635555 0.146 Uiso 0.522(6) 1 calc R U P A 1
H16B H 0.032597 0.24425 0.58775 0.146 Uiso 0.522(6) 1 calc R U P A 1
H16C H 0.012917 0.315002 0.586544 0.146 Uiso 0.522(6) 1 calc R U P A 1
C14B C 0.1096(12) 0.3177(9) 0.6340(9) 0.074(3) Uani 0.478(6) 1 d D U P A 2
H14B H 0.143965 0.318194 0.663081 0.088 Uiso 0.478(6) 1 calc R U P A 2
C15B C 0.0807(16) 0.3829(11) 0.6315(12) 0.092(5) Uani 0.478(6) 1 d D U P A 2
H15D H 0.033001 0.384576 0.647304 0.138 Uiso 0.478(6) 1 calc R U P A 2
H15E H 0.076963 0.395563 0.596057 0.138 Uiso 0.478(6) 1 calc R U P A 2
H15F H 0.113665 0.410091 0.649463 0.138 Uiso 0.478(6) 1 calc R U P A 2
C16B C 0.0521(12) 0.2720(10) 0.6496(10) 0.091(5) Uani 0.478(6) 1 d D U P A 2
H16D H 0.07258 0.243236 0.673978 0.136 Uiso 0.478(6) 1 calc R U P A 2
H16E H 0.035331 0.249792 0.619677 0.136 Uiso 0.478(6) 1 calc R U P A 2
H16F H 0.011492 0.293404 0.665106 0.136 Uiso 0.478(6) 1 calc R U P A 2
C17 C 0.4149(5) 0.4361(5) 0.7691(3) 0.069(3) Uani 1 1 d D U . . .
H17A H 0.36767 0.435147 0.786401 0.082 Uiso 0.522(6) 1 calc R U P A 1
H17B H 0.446794 0.407596 0.787419 0.082 Uiso 0.522(6) 1 calc R U P A 1
H17C H 0.380502 0.41606 0.792267 0.082 Uiso 0.478(6) 1 calc R U P A 2
H17D H 0.464051 0.425062 0.780374 0.082 Uiso 0.478(6) 1 calc R U P A 2
C18A C 0.4454(13) 0.4987(8) 0.7765(8) 0.088(4) Uani 0.522(6) 1 d D U P A 1
H18A H 0.492074 0.493504 0.758125 0.106 Uiso 0.522(6) 1 calc R U P A 1
C19A C 0.4742(14) 0.5221(12) 0.8266(8) 0.107(5) Uani 0.522(6) 1 d D U P A 1
H19A H 0.525729 0.512784 0.829147 0.16 Uiso 0.522(6) 1 calc R U P A 1
H19B H 0.448401 0.502325 0.854442 0.16 Uiso 0.522(6) 1 calc R U P A 1
H19C H 0.467138 0.566097 0.828554 0.16 Uiso 0.522(6) 1 calc R U P A 1
C20A C 0.4173(15) 0.5544(10) 0.7489(10) 0.118(6) Uani 0.522(6) 1 d D U P A 1
H20A H 0.443819 0.590374 0.760212 0.177 Uiso 0.522(6) 1 calc R U P A 1
H20B H 0.36592 0.559596 0.756298 0.177 Uiso 0.522(6) 1 calc R U P A 1
H20C H 0.423953 0.549059 0.712415 0.177 Uiso 0.522(6) 1 calc R U P A 1
C18B C 0.4063(13) 0.5040(9) 0.7748(8) 0.089(4) Uani 0.478(6) 1 d D U P A 2
H18B H 0.364403 0.520893 0.755649 0.106 Uiso 0.478(6) 1 calc R U P A 2
C19B C 0.4066(15) 0.5212(12) 0.8300(8) 0.096(5) Uani 0.478(6) 1 d D U P A 2
H19D H 0.424655 0.562772 0.833783 0.144 Uiso 0.478(6) 1 calc R U P A 2
H19E H 0.437823 0.493227 0.848757 0.144 Uiso 0.478(6) 1 calc R U P A 2
H19F H 0.357457 0.518746 0.843452 0.144 Uiso 0.478(6) 1 calc R U P A 2
C20B C 0.4812(12) 0.5220(13) 0.7519(9) 0.100(5) Uani 0.478(6) 1 d D U P A 2
H20D H 0.495323 0.562098 0.764649 0.15 Uiso 0.478(6) 1 calc R U P A 2
H20E H 0.4776 0.523403 0.714955 0.15 Uiso 0.478(6) 1 calc R U P A 2
H20F H 0.517363 0.49191 0.761812 0.15 Uiso 0.478(6) 1 calc R U P A 2
C21 C 0.2474(5) 0.5267(5) 0.6286(4) 0.077(3) Uani 1 1 d D U . . .
H21A H 0.210904 0.518123 0.654913 0.092 Uiso 0.639(8) 1 calc R U P B 1
H21B H 0.279503 0.558566 0.642499 0.092 Uiso 0.639(8) 1 calc R U P B 1
H21C H 0.276434 0.554989 0.649445 0.092 Uiso 0.361(8) 1 calc R U P B 2
H21D H 0.244787 0.545028 0.594452 0.092 Uiso 0.361(8) 1 calc R U P B 2
C22A C 0.2097(8) 0.5536(7) 0.5863(6) 0.087(3) Uani 0.639(8) 1 d D U P B 1
H22A H 0.24462 0.55598 0.55763 0.104 Uiso 0.639(8) 1 calc R U P B 1
C23A C 0.1463(8) 0.5152(8) 0.5684(7) 0.101(5) Uani 0.639(8) 1 d D U P B 1
H23A H 0.114551 0.539969 0.547189 0.152 Uiso 0.639(8) 1 calc R U P B 1
H23B H 0.119323 0.500302 0.597789 0.152 Uiso 0.639(8) 1 calc R U P B 1
H23C H 0.164204 0.480581 0.548799 0.152 Uiso 0.639(8) 1 calc R U P B 1
C24A C 0.1913(10) 0.6195(7) 0.6018(7) 0.100(5) Uani 0.639(8) 1 d D U P B 1
H24A H 0.171856 0.641328 0.572542 0.149 Uiso 0.639(8) 1 calc R U P B 1
H24B H 0.234952 0.639911 0.613761 0.149 Uiso 0.639(8) 1 calc R U P B 1
H24C H 0.155286 0.618945 0.62893 0.149 Uiso 0.639(8) 1 calc R U P B 1
C22B C 0.1749(11) 0.5294(12) 0.6488(10) 0.086(4) Uani 0.361(8) 1 d D U P B 2
H22B H 0.148407 0.490862 0.641559 0.104 Uiso 0.361(8) 1 calc R U P B 2
C23B C 0.1297(16) 0.5841(13) 0.6339(12) 0.094(7) Uani 0.361(8) 1 d D U P B 2
H23D H 0.085688 0.585059 0.654375 0.141 Uiso 0.361(8) 1 calc R U P B 2
H23E H 0.116846 0.581186 0.598042 0.141 Uiso 0.361(8) 1 calc R U P B 2
H23F H 0.157356 0.621391 0.639672 0.141 Uiso 0.361(8) 1 calc R U P B 2
C24B C 0.1937(17) 0.5336(15) 0.7048(10) 0.103(7) Uani 0.361(8) 1 d D U P B 2
H24D H 0.149343 0.535858 0.724788 0.154 Uiso 0.361(8) 1 calc R U P B 2
H24E H 0.221245 0.497576 0.714848 0.154 Uiso 0.361(8) 1 calc R U P B 2
H24F H 0.222751 0.570091 0.710843 0.154 Uiso 0.361(8) 1 calc R U P B 2
C25 C 0.3592(4) 0.2663(3) 0.4565(3) 0.0364(18) Uani 1 1 d . . . . .
H25A H 0.318065 0.286809 0.439812 0.044 Uiso 1 1 calc R U . . .
H25B H 0.402281 0.274386 0.435476 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3448(5) 0.1980(4) 0.4547(4) 0.065(3) Uani 1 1 d D . . . .
H26A H 0.391936 0.178334 0.462961 0.078 Uiso 0.522(6) 1 calc R U P A 1
H26B H 0.302937 0.187972 0.476988 0.078 Uiso 0.478(6) 1 calc R U P A 2
C27 C 0.3278(6) 0.1788(5) 0.4001(4) 0.093(4) Uani 1 1 d . . . . .
H27A H 0.312225 0.136324 0.399626 0.14 Uiso 1 1 calc R U . . .
H27B H 0.371104 0.183398 0.379184 0.14 Uiso 1 1 calc R U . . .
H27C H 0.289324 0.204619 0.38656 0.14 Uiso 1 1 calc R U . . .
C28A C 0.2924(11) 0.1771(8) 0.4965(7) 0.092(7) Uani 0.522(6) 1 d D . P A 1
H28A H 0.275643 0.135844 0.489095 0.138 Uiso 0.522(6) 1 calc R U P A 1
H28B H 0.251081 0.204733 0.497774 0.138 Uiso 0.522(6) 1 calc R U P A 1
H28C H 0.317267 0.177452 0.529201 0.138 Uiso 0.522(6) 1 calc R U P A 1
C28B C 0.4041(10) 0.1566(8) 0.4655(8) 0.076(6) Uani 0.478(6) 1 d D . P A 2
H28D H 0.3851 0.115483 0.470507 0.115 Uiso 0.478(6) 1 calc R U P A 2
H28E H 0.429119 0.169874 0.496133 0.115 Uiso 0.478(6) 1 calc R U P A 2
H28F H 0.437802 0.156533 0.436958 0.115 Uiso 0.478(6) 1 calc R U P A 2
C29 C 0.4530(5) 0.5931(4) 0.5586(3) 0.058(2) Uani 1 1 d D U . . .
H29A H 0.410495 0.573254 0.574969 0.07 Uiso 0.522(6) 1 calc R U P A 1
H29B H 0.486799 0.626685 0.549459 0.07 Uiso 0.478(6) 1 calc R U P A 2
C30A C 0.4146(10) 0.6399(8) 0.5248(6) 0.056(4) Uani 0.522(6) 1 d D U P A 1
H30A H 0.449433 0.658059 0.501445 0.084 Uiso 0.522(6) 1 calc R U P A 1
H30B H 0.393497 0.671832 0.546042 0.084 Uiso 0.522(6) 1 calc R U P A 1
H30C H 0.376391 0.619768 0.505557 0.084 Uiso 0.522(6) 1 calc R U P A 1
C31A C 0.4951(11) 0.6076(9) 0.6026(7) 0.064(5) Uani 0.522(6) 1 d D U P A 1
H31A H 0.470335 0.638902 0.622402 0.096 Uiso 0.522(6) 1 calc R U P A 1
H31B H 0.54244 0.622801 0.592062 0.096 Uiso 0.522(6) 1 calc R U P A 1
H31C H 0.501356 0.571094 0.623322 0.096 Uiso 0.522(6) 1 calc R U P A 1
C30B C 0.3852(9) 0.6185(10) 0.5474(8) 0.063(5) Uani 0.478(6) 1 d D U P A 2
H30D H 0.385083 0.633213 0.512383 0.094 Uiso 0.478(6) 1 calc R U P A 2
H30E H 0.375739 0.652522 0.570355 0.094 Uiso 0.478(6) 1 calc R U P A 2
H30F H 0.34776 0.587592 0.551538 0.094 Uiso 0.478(6) 1 calc R U P A 2
C31B C 0.4715(11) 0.5817(9) 0.6148(6) 0.049(4) Uani 0.478(6) 1 d D U P A 2
H31D H 0.465422 0.619441 0.633916 0.074 Uiso 0.478(6) 1 calc R U P A 2
H31E H 0.521558 0.567897 0.617554 0.074 Uiso 0.478(6) 1 calc R U P A 2
H31F H 0.439317 0.550478 0.62846 0.074 Uiso 0.478(6) 1 calc R U P A 2
C32 C 0.3010(4) 0.4701(4) 0.4538(3) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.280937 0.442869 0.480597 0.066 Uiso 1 1 calc R U . . .
C33 C 0.2525(5) 0.5205(5) 0.4471(4) 0.078(3) Uani 1 1 d . . . . .
H33A H 0.205591 0.505503 0.435553 0.117 Uiso 1 1 calc R U . . .
H33B H 0.272305 0.548497 0.421853 0.117 Uiso 1 1 calc R U . . .
H33C H 0.246558 0.541886 0.479344 0.117 Uiso 1 1 calc R U . . .
C34 C 0.3095(5) 0.4330(4) 0.4052(3) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.262817 0.415768 0.395563 0.107 Uiso 1 1 calc R U . . .
H34B H 0.344175 0.400167 0.410788 0.107 Uiso 1 1 calc R U . . .
H34C H 0.326961 0.45951 0.378 0.107 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 O5 1.967(5) . ?
Hf1 O9 1.973(5) . ?
Hf1 O1 1.993(5) . ?
Hf1 O3 2.136(5) . ?
Hf1 O3 2.141(5) 5_666 ?
Hf1 O7 2.257(5) . ?
Hf1 Hf1 3.4489(7) 5_666 ?
Si1 O5 1.609(5) . ?
Si1 O12 1.622(6) . ?
Si1 O10 1.625(5) . ?
Si1 C21 1.857(9) . ?
Si2 O12 1.616(6) . ?
Si2 O2 1.625(6) . ?
Si2 O13 1.629(6) . ?
Si2 C13 1.842(8) . ?
Si3 O9 1.601(5) . ?
Si3 O2 1.617(5) . ?
Si3 O14 1.622(5) . ?
Si3 C25 1.836(7) . ?
Si4 O1 1.617(5) . ?
Si4 O11 1.620(6) . ?
Si4 O6 1.621(6) . ?
Si4 C1 1.843(7) . ?
Si5 O10 1.614(5) . ?
Si5 O6 1.622(6) . ?
Si5 O8 1.625(6) . ?
Si5 C17 1.823(9) . ?
Si6 O4 1.603(5) . ?
Si6 O13 1.609(6) . ?
Si6 O8 1.626(6) . ?
Si6 C9 1.848(9) . ?
Si7 O11 1.607(6) . ?
Si7 O14 1.620(5) . ?
Si7 O4 1.633(5) . ?
Si7 C5 1.836(8) . ?
O3 C29 1.450(9) . ?
O7 C32 1.460(9) . ?
O7 H7D 0.94(2) . ?
C1 C2 1.527(11) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C4 1.504(11) . ?
C2 C3 1.569(14) . ?
C2 H2A 1 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.564(12) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C8 1.496(14) . ?
C6 C7 1.550(14) . ?
C6 H6 1 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10B 1.528(17) . ?
C9 C10A 1.593(16) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C9 H9C 0.99 . ?
C9 H9D 0.99 . ?
C10A C11A 1.496(18) . ?
C10A C12A 1.515(16) . ?
C10A H10A 1 . ?
C11A H11A 0.98 . ?
C11A H11B 0.98 . ?
C11A H11C 0.98 . ?
C12A H12A 0.98 . ?
C12A H12B 0.98 . ?
C12A H12C 0.98 . ?
C10B C11B 1.519(18) . ?
C10B C12B 1.532(17) . ?
C10B H10B 1 . ?
C11B H11D 0.98 . ?
C11B H11E 0.98 . ?
C11B H11F 0.98 . ?
C12B H12D 0.98 . ?
C12B H12E 0.98 . ?
C12B H12F 0.98 . ?
C13 C14A 1.487(16) . ?
C13 C14B 1.534(17) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C13 H13C 0.99 . ?
C13 H13D 0.99 . ?
C14A C15A 1.486(17) . ?
C14A C16A 1.543(18) . ?
C14A H14A 1 . ?
C15A H15A 0.98 . ?
C15A H15B 0.98 . ?
C15A H15C 0.98 . ?
C16A H16A 0.98 . ?
C16A H16B 0.98 . ?
C16A H16C 0.98 . ?
C14B C16B 1.523(17) . ?
C14B C15B 1.533(18) . ?
C14B H14B 1 . ?
C15B H15D 0.98 . ?
C15B H15E 0.98 . ?
C15B H15F 0.98 . ?
C16B H16D 0.98 . ?
C16B H16E 0.98 . ?
C16B H16F 0.98 . ?
C17 C18A 1.502(16) . ?
C17 C18B 1.510(17) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C17 H17C 0.99 . ?
C17 H17D 0.99 . ?
C18A C20A 1.518(17) . ?
C18A C19A 1.519(16) . ?
C18A H18A 1 . ?
C19A H19A 0.98 . ?
C19A H19B 0.98 . ?
C19A H19C 0.98 . ?
C20A H20A 0.98 . ?
C20A H20B 0.98 . ?
C20A H20C 0.98 . ?
C18B C19B 1.509(17) . ?
C18B C20B 1.567(18) . ?
C18B H18B 1 . ?
C19B H19D 0.98 . ?
C19B H19E 0.98 . ?
C19B H19F 0.98 . ?
C20B H20D 0.98 . ?
C20B H20E 0.98 . ?
C20B H20F 0.98 . ?
C21 C22A 1.445(14) . ?
C21 C22B 1.450(17) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 H21C 0.99 . ?
C21 H21D 0.99 . ?
C22A C23A 1.524(15) . ?
C22A C24A 1.546(15) . ?
C22A H22A 1 . ?
C23A H23A 0.98 . ?
C23A H23B 0.98 . ?
C23A H23C 0.98 . ?
C24A H24A 0.98 . ?
C24A H24B 0.98 . ?
C24A H24C 0.98 . ?
C22B C23B 1.520(18) . ?
C22B C24B 1.524(19) . ?
C22B H22B 1 . ?
C23B H23D 0.98 . ?
C23B H23E 0.98 . ?
C23B H23F 0.98 . ?
C24B H24D 0.98 . ?
C24B H24E 0.98 . ?
C24B H24F 0.98 . ?
C25 C26 1.530(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C28B 1.456(15) . ?
C26 C27 1.538(13) . ?
C26 C28A 1.542(14) . ?
C26 H26A 1 . ?
C26 H26B 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28A H28A 0.98 . ?
C28A H28B 0.98 . ?
C28A H28C 0.98 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29 C30B 1.409(15) . ?
C29 C31A 1.437(15) . ?
C29 C30A 1.540(14) . ?
C29 C31B 1.544(15) . ?
C29 H29A 1 . ?
C29 H29B 1 . ?
C30A H30A 0.98 . ?
C30A H30B 0.98 . ?
C30A H30C 0.98 . ?
C31A H31A 0.98 . ?
C31A H31B 0.98 . ?
C31A H31C 0.98 . ?
C30B H30D 0.98 . ?
C30B H30E 0.98 . ?
C30B H30F 0.98 . ?
C31B H31D 0.98 . ?
C31B H31E 0.98 . ?
C31B H31F 0.98 . ?
C32 C33 1.441(11) . ?
C32 C34 1.530(12) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?

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
O5 Hf1 O9 95.5(2) . . ?
O5 Hf1 O1 98.50(19) . . ?
O9 Hf1 O1 100.41(19) . . ?
O5 Hf1 O3 95.31(18) . . ?
O9 Hf1 O3 162.71(19) . . ?
O1 Hf1 O3 91.26(19) . . ?
O5 Hf1 O3 165.22(18) . 5_666 ?
O9 Hf1 O3 94.51(19) . 5_666 ?
O1 Hf1 O3 90.31(19) . 5_666 ?
O3 Hf1 O3 72.53(19) . 5_666 ?
O5 Hf1 O7 88.5(2) . . ?
O9 Hf1 O7 88.67(19) . . ?
O1 Hf1 O7 167.91(19) . . ?
O3 Hf1 O7 78.19(18) . . ?
O3 Hf1 O7 80.95(19) 5_666 . ?
O5 Hf1 Hf1 131.12(13) . 5_666 ?
O9 Hf1 Hf1 129.81(15) . 5_666 ?
O1 Hf1 Hf1 90.98(14) . 5_666 ?
O3 Hf1 Hf1 36.31(12) . 5_666 ?
O3 Hf1 Hf1 36.22(12) 5_666 5_666 ?
O7 Hf1 Hf1 77.03(13) . 5_666 ?
O5 Si1 O12 109.3(3) . . ?
O5 Si1 O10 109.8(3) . . ?
O12 Si1 O10 108.7(3) . . ?
O5 Si1 C21 110.3(4) . . ?
O12 Si1 C21 110.6(4) . . ?
O10 Si1 C21 108.2(4) . . ?
O12 Si2 O2 110.0(3) . . ?
O12 Si2 O13 109.1(3) . . ?
O2 Si2 O13 109.6(3) . . ?
O12 Si2 C13 110.4(4) . . ?
O2 Si2 C13 109.4(4) . . ?
O13 Si2 C13 108.4(4) . . ?
O9 Si3 O2 109.2(3) . . ?
O9 Si3 O14 109.4(3) . . ?
O2 Si3 O14 108.6(3) . . ?
O9 Si3 C25 112.1(3) . . ?
O2 Si3 C25 108.6(3) . . ?
O14 Si3 C25 108.9(3) . . ?
O1 Si4 O11 109.2(3) . . ?
O1 Si4 O6 108.9(3) . . ?
O11 Si4 O6 109.6(3) . . ?
O1 Si4 C1 110.9(3) . . ?
O11 Si4 C1 110.0(3) . . ?
O6 Si4 C1 108.0(3) . . ?
O10 Si5 O6 108.7(3) . . ?
O10 Si5 O8 109.6(3) . . ?
O6 Si5 O8 109.4(3) . . ?
O10 Si5 C17 111.0(4) . . ?
O6 Si5 C17 110.8(4) . . ?
O8 Si5 C17 107.4(4) . . ?
O4 Si6 O13 109.6(3) . . ?
O4 Si6 O8 109.5(3) . . ?
O13 Si6 O8 109.1(3) . . ?
O4 Si6 C9 109.9(4) . . ?
O13 Si6 C9 108.1(4) . . ?
O8 Si6 C9 110.6(4) . . ?
O11 Si7 O14 109.5(3) . . ?
O11 Si7 O4 108.8(3) . . ?
O14 Si7 O4 109.2(3) . . ?
O11 Si7 C5 112.7(4) . . ?
O14 Si7 C5 109.0(4) . . ?
O4 Si7 C5 107.7(3) . . ?
Si4 O1 Hf1 139.2(3) . . ?
Si3 O2 Si2 149.7(4) . . ?
C29 O3 Hf1 126.0(5) . . ?
C29 O3 Hf1 126.4(5) . 5_666 ?
Hf1 O3 Hf1 107.47(19) . 5_666 ?
Si6 O4 Si7 145.7(4) . . ?
Si1 O5 Hf1 161.5(3) . . ?
Si4 O6 Si5 154.7(4) . . ?
C32 O7 Hf1 127.7(5) . . ?
C32 O7 H7D 97(5) . . ?
Hf1 O7 H7D 130(5) . . ?
Si5 O8 Si6 144.8(4) . . ?
Si3 O9 Hf1 158.6(3) . . ?
Si5 O10 Si1 146.4(3) . . ?
Si7 O11 Si4 159.3(4) . . ?
Si2 O12 Si1 145.2(4) . . ?
Si6 O13 Si2 154.1(4) . . ?
Si7 O14 Si3 146.5(4) . . ?
C2 C1 Si4 118.2(6) . . ?
C2 C1 H1A 107.8 . . ?
Si4 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
Si4 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C4 C2 C1 114.3(8) . . ?
C4 C2 C3 106.5(8) . . ?
C1 C2 C3 109.2(8) . . ?
C4 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si7 117.8(6) . . ?
C6 C5 H5A 107.9 . . ?
Si7 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
Si7 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C8 C6 C7 110.5(9) . . ?
C8 C6 C5 110.1(9) . . ?
C7 C6 C5 112.2(8) . . ?
C8 C6 H6 108 . . ?
C7 C6 H6 108 . . ?
C5 C6 H6 108 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10B C9 Si6 107.9(10) . . ?
C10A C9 Si6 118.1(9) . . ?
C10A C9 H9A 107.8 . . ?
Si6 C9 H9A 107.8 . . ?
C10A C9 H9B 107.8 . . ?
Si6 C9 H9B 107.8 . . ?
H9A C9 H9B 107.1 . . ?
C10B C9 H9C 110.1 . . ?
Si6 C9 H9C 110.1 . . ?
C10B C9 H9D 110.1 . . ?
Si6 C9 H9D 110.1 . . ?
H9C C9 H9D 108.4 . . ?
C11A C10A C12A 105.9(18) . . ?
C11A C10A C9 102.5(16) . . ?
C12A C10A C9 114.8(15) . . ?
C11A C10A H10A 111.1 . . ?
C12A C10A H10A 111.1 . . ?
C9 C10A H10A 111.1 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C10B C9 111.6(18) . . ?
C11B C10B C12B 109(2) . . ?
C9 C10B C12B 104.9(16) . . ?
C11B C10B H10B 110.3 . . ?
C9 C10B H10B 110.3 . . ?
C12B C10B H10B 110.3 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14A C13 Si2 124.0(10) . . ?
C14B C13 Si2 112.1(11) . . ?
C14A C13 H13A 106.3 . . ?
Si2 C13 H13A 106.3 . . ?
C14A C13 H13B 106.3 . . ?
Si2 C13 H13B 106.3 . . ?
H13A C13 H13B 106.4 . . ?
C14B C13 H13C 109.2 . . ?
Si2 C13 H13C 109.2 . . ?
C14B C13 H13D 109.2 . . ?
Si2 C13 H13D 109.2 . . ?
H13C C13 H13D 107.9 . . ?
C15A C14A C13 107.3(16) . . ?
C15A C14A C16A 103(2) . . ?
C13 C14A C16A 108.7(16) . . ?
C15A C14A H14A 112.4 . . ?
C13 C14A H14A 112.4 . . ?
C16A C14A H14A 112.4 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C16B C14B C15B 113(2) . . ?
C16B C14B C13 117.3(17) . . ?
C15B C14B C13 112.4(18) . . ?
C16B C14B H14B 104.3 . . ?
C15B C14B H14B 104.3 . . ?
C13 C14B H14B 104.3 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18A C17 Si5 121.0(10) . . ?
C18B C17 Si5 116.6(10) . . ?
C18A C17 H17A 107.1 . . ?
Si5 C17 H17A 107.1 . . ?
C18A C17 H17B 107.1 . . ?
Si5 C17 H17B 107.1 . . ?
H17A C17 H17B 106.8 . . ?
C18B C17 H17C 108.1 . . ?
Si5 C17 H17C 108.1 . . ?
C18B C17 H17D 108.1 . . ?
Si5 C17 H17D 108.1 . . ?
H17C C17 H17D 107.3 . . ?
C17 C18A C20A 123.2(17) . . ?
C17 C18A C19A 123.8(17) . . ?
C20A C18A C19A 105.5(18) . . ?
C17 C18A H18A 99.1 . . ?
C20A C18A H18A 99.1 . . ?
C19A C18A H18A 99.1 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B C18B C17 110.2(18) . . ?
C19B C18B C20B 108(2) . . ?
C17 C18B C20B 96.8(17) . . ?
C19B C18B H18B 113.6 . . ?
C17 C18B H18B 113.6 . . ?
C20B C18B H18B 113.6 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22A C21 Si1 122.0(9) . . ?
C22B C21 Si1 125.7(13) . . ?
C22A C21 H21A 106.8 . . ?
Si1 C21 H21A 106.8 . . ?
C22A C21 H21B 106.8 . . ?
Si1 C21 H21B 106.8 . . ?
H21A C21 H21B 106.7 . . ?
C22B C21 H21C 105.9 . . ?
Si1 C21 H21C 105.9 . . ?
C22B C21 H21D 105.9 . . ?
Si1 C21 H21D 105.9 . . ?
H21C C21 H21D 106.2 . . ?
C21 C22A C23A 112.8(14) . . ?
C21 C22A C24A 106.6(12) . . ?
C23A C22A C24A 115.6(14) . . ?
C21 C22A H22A 107.1 . . ?
C23A C22A H22A 107.1 . . ?
C24A C22A H22A 107.1 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21 C22B C23B 117(2) . . ?
C21 C22B C24B 98.5(19) . . ?
C23B C22B C24B 109(2) . . ?
C21 C22B H22B 110.6 . . ?
C23B C22B H22B 110.6 . . ?
C24B C22B H22B 110.6 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26 C25 Si3 119.5(6) . . ?
C26 C25 H25A 107.4 . . ?
Si3 C25 H25A 107.4 . . ?
C26 C25 H25B 107.4 . . ?
Si3 C25 H25B 107.4 . . ?
H25A C25 H25B 107 . . ?
C28B C26 C25 118.6(10) . . ?
C28B C26 C27 99.6(11) . . ?
C25 C26 C27 109.5(8) . . ?
C25 C26 C28A 112.4(9) . . ?
C27 C26 C28A 117.6(10) . . ?
C25 C26 H26A 105.4 . . ?
C27 C26 H26A 105.4 . . ?
C28A C26 H26A 105.4 . . ?
C28B C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28A H28A 109.5 . . ?
C26 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26 C28B H28D 109.5 . . ?
C26 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29 O3 119.4(11) . . ?
C31A C29 O3 115.5(11) . . ?
C31A C29 C30A 124.9(13) . . ?
O3 C29 C30A 110.3(9) . . ?
C30B C29 C31B 117.8(14) . . ?
O3 C29 C31B 109.4(9) . . ?
C31A C29 H29A 100.2 . . ?
O3 C29 H29A 100.2 . . ?
C30A C29 H29A 100.2 . . ?
C30B C29 H29B 102.4 . . ?
O3 C29 H29B 102.4 . . ?
C31B C29 H29B 102.4 . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C33 C32 O7 110.8(7) . . ?
C33 C32 C34 111.8(8) . . ?
O7 C32 C34 109.0(7) . . ?
C33 C32 H32 108.4 . . ?
O7 C32 H32 108.4 . . ?
C34 C32 H32 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7D O1 0.94(2) 2.27(6) 2.984(7) 132(6) 5_666 yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexanes'
####################################################################### 
# 
# 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_IV
_database_code_depnum_ccdc_archive 'CCDC 2009177'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_IV                  
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        4.6 Ratio 
RESPONSE: Due to the disorder about the cyclohexane and isopropyl moieties.
;
_vrf_PLAT222_IV                  
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        5.8 Ratio 
RESPONSE: Due to the disorder about the cyclohexane and isopropyl moieties.
;
_vrf_PLAT905_IV                  
;
PROBLEM: Negative K value in the Analysis of Variance ...     -0.138 Report
RESPONSE: Due to absorption correction issues with the weak high angle data.
;
_vrf_PLAT978_IV                  
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: The remaining electron density was located around the Hf and Si 
          atoms in the structure.
;
# end Validation Reply Form

_audit_creation_date             2019-12-09T15:40:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C96 H184 Hf2 O28 Si14'
_chemical_formula_weight         2536.66

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.061(4)
_cell_length_b                   24.064(5)
_cell_length_c                   27.568(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13308(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9736
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.12

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.285
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             5296

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

_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6733
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.636

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_number            151221
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         27.172
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             14751
_reflns_number_gt                12497
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+19.6354P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14751
_refine_ls_number_parameters     771
_refine_ls_number_restraints     972
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 In the structure there were three cyclohexane and an isopropyl moiety that 
 were positionally disordered over two sites (A and B). For the cyclohexane 
 molecules with carbon atoms C3 < C6 and , C9 < C11 the A and B sites had  
 occupancies of 0.80 and 0.20, respectively. For the carbon atoms C38 < C42, 
 the A and B sites were occupied at a rate of 0.88 and 0.12, respectively. For
 the isopropyl group (C47 and C48) the A and B sites were occupied at a rate of
 0.56 and 0.44, respectively. To help maintain reasonable ADP and C-C bond 
 distances, SIMU, RIGU and DFIX restraints were applied. 

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  0.000  0.000  0.000       440        94 ' '
   2  0.000  0.500  0.500       440        94 ' '
   3  0.500  1.000  0.500       441        94 ' '
   4  0.500  0.500  1.000       441        94 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

  The unit cell contains 8 interstitial disordered toluene molecules
  in which have been treated as a diffuse contribution to the overall 
  scattering without specific atoms positions by PLATON/SQUEEZE.
  The squeezed atoms were added to the UNIT card as "+ solvent", but 
  the F000, Mr, Mu, and Dx values were not altered in the CIF file.
  
  References:
  Spek, A.L. (2009). Acta Cryst. D65, 148-155.
  Spek, A.L. (2015). Acta Cryst. C71, 9-18.
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.583 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.47392(2) 0.54838(2) 0.54265(2) 0.01377(3) Uani 1 1 d . . . . .
Si1 Si 0.50566(3) 0.68751(2) 0.57357(2) 0.01567(12) Uani 1 1 d . . . . .
Si2 Si 0.37925(3) 0.69570(3) 0.63883(2) 0.01646(12) Uani 1 1 d . . . . .
Si3 Si 0.34130(3) 0.57039(3) 0.62467(2) 0.01797(13) Uani 1 1 d . . . . .
Si4 Si 0.55981(3) 0.52734(3) 0.64779(2) 0.01579(12) Uani 1 1 d . . . . .
Si5 Si 0.58881(3) 0.65261(3) 0.66396(2) 0.01573(12) Uani 1 1 d . . . . .
Si6 Si 0.46348(3) 0.66342(3) 0.73052(2) 0.01560(12) Uani 1 1 d . . . . .
Si7 Si 0.42904(3) 0.54066(3) 0.71349(2) 0.01816(13) Uani 1 1 d . . . . .
O1 O 0.53336(8) 0.51617(6) 0.59340(6) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.33991(8) 0.63774(7) 0.63115(6) 0.0213(3) Uani 1 1 d . . . . .
O3 O 0.54428(8) 0.53322(6) 0.48552(6) 0.0176(3) Uani 1 1 d . . . . .
O4 O 0.43542(8) 0.60099(7) 0.73949(6) 0.0224(4) Uani 1 1 d . . . . .
O5 O 0.50083(8) 0.62744(6) 0.54817(6) 0.0191(3) Uani 1 1 d . . . . .
O6 O 0.59613(8) 0.58770(7) 0.65027(6) 0.0211(3) Uani 1 1 d . . . . .
O7 O 0.41135(9) 0.57236(8) 0.47713(7) 0.0285(4) Uani 1 1 d D . . . .
H7A H 0.4205(19) 0.5550(14) 0.4489(9) 0.057(11) Uiso 1 1 d D . . . .
O8 O 0.53893(8) 0.65932(7) 0.70979(6) 0.0200(3) Uani 1 1 d . . . . .
O9 O 0.38989(8) 0.55408(6) 0.58017(6) 0.0202(3) Uani 1 1 d . . . . .
O10 O 0.55841(8) 0.68590(7) 0.61827(6) 0.0230(4) Uani 1 1 d . . . . .
O11 O 0.49824(9) 0.52680(7) 0.68580(6) 0.0229(3) Uani 1 1 d . . . . .
O12 O 0.43302(8) 0.70391(7) 0.59557(6) 0.0206(3) Uani 1 1 d . . . . .
O13 O 0.41705(8) 0.69520(7) 0.69105(6) 0.0206(3) Uani 1 1 d . . . . .
O14 O 0.36883(8) 0.54263(7) 0.67462(6) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.25438(13) 0.54471(12) 0.61826(10) 0.0323(6) Uani 1 1 d . . . . .
H1A H 0.256621 0.503567 0.6231 0.039 Uiso 0.799(5) 1 calc R U P A 1
H1B H 0.240115 0.572187 0.593108 0.039 Uiso 0.201(5) 1 calc R U P A 2
C2 C 0.20991(13) 0.56718(13) 0.65956(11) 0.0368(7) Uani 1 1 d . . . . .
H2A H 0.231153 0.558763 0.691133 0.044 Uiso 0.799(5) 1 calc R U P A 1
H2B H 0.206413 0.608074 0.656584 0.044 Uiso 0.799(5) 1 calc R U P A 1
H2C H 0.223763 0.605448 0.668051 0.044 Uiso 0.201(5) 1 calc R U P A 2
H2D H 0.215052 0.54357 0.688734 0.044 Uiso 0.201(5) 1 calc R U P A 2
C3A C 0.1395(2) 0.5418(2) 0.65869(18) 0.0375(10) Uani 0.799(5) 1 d . . P A 1
H3A H 0.142052 0.501375 0.665008 0.045 Uiso 0.799(5) 1 calc R U P A 1
H3B H 0.111768 0.558961 0.68437 0.045 Uiso 0.799(5) 1 calc R U P A 1
C4A C 0.10816(18) 0.5520(2) 0.60960(17) 0.0463(11) Uani 0.799(5) 1 d . . P A 1
H4A H 0.063683 0.534246 0.608544 0.056 Uiso 0.799(5) 1 calc R U P A 1
H4B H 0.101961 0.592488 0.604851 0.056 Uiso 0.799(5) 1 calc R U P A 1
C5A C 0.15063(19) 0.5293(2) 0.56909(15) 0.0423(10) Uani 0.799(5) 1 d . . P A 1
H5A H 0.129836 0.538517 0.537535 0.051 Uiso 0.799(5) 1 calc R U P A 1
H5B H 0.152779 0.48828 0.571789 0.051 Uiso 0.799(5) 1 calc R U P A 1
C6A C 0.22158(17) 0.55319(16) 0.57066(12) 0.0318(8) Uani 0.799(5) 1 d . . P A 1
H6A H 0.248734 0.535292 0.545071 0.038 Uiso 0.799(5) 1 calc R U P A 1
H6B H 0.219716 0.593492 0.563563 0.038 Uiso 0.799(5) 1 calc R U P A 1
C3B C 0.1327(9) 0.5672(9) 0.6423(10) 0.050(5) Uani 0.201(5) 1 d . . P A 2
H3C H 0.102722 0.578147 0.669213 0.06 Uiso 0.201(5) 1 calc R U P A 2
H3D H 0.12573 0.592642 0.614592 0.06 Uiso 0.201(5) 1 calc R U P A 2
C4B C 0.1212(7) 0.5071(7) 0.6276(7) 0.044(4) Uani 0.201(5) 1 d . . P A 2
H4C H 0.133364 0.48248 0.654989 0.053 Uiso 0.201(5) 1 calc R U P A 2
H4D H 0.07329 0.501534 0.620562 0.053 Uiso 0.201(5) 1 calc R U P A 2
C5B C 0.1610(7) 0.4916(7) 0.5843(6) 0.039(4) Uani 0.201(5) 1 d . . P A 2
H5C H 0.147253 0.51482 0.55639 0.047 Uiso 0.201(5) 1 calc R U P A 2
H5D H 0.152305 0.452254 0.575933 0.047 Uiso 0.201(5) 1 calc R U P A 2
C6B C 0.2373(6) 0.4998(5) 0.5939(5) 0.028(3) Uani 0.201(5) 1 d . . P A 2
H6C H 0.25391 0.466994 0.611876 0.034 Uiso 0.201(5) 1 calc R U P A 2
H6D H 0.260523 0.500596 0.562227 0.034 Uiso 0.201(5) 1 calc R U P A 2
C7 C 0.31973(12) 0.75412(10) 0.63530(9) 0.0239(5) Uani 1 1 d . U . . .
H7 H 0.283579 0.747055 0.659508 0.029 Uiso 1 1 calc R U . . .
C8 C 0.35212(14) 0.81006(10) 0.64797(10) 0.0305(6) Uani 1 1 d . U . . .
H8A H 0.367963 0.808572 0.681957 0.037 Uiso 0.799(5) 1 calc R U P A 1
H8B H 0.391592 0.815417 0.626937 0.037 Uiso 0.799(5) 1 calc R U P A 1
H8C H 0.388368 0.819269 0.624972 0.037 Uiso 0.201(5) 1 calc R U P A 2
H8D H 0.370222 0.809805 0.681378 0.037 Uiso 0.201(5) 1 calc R U P A 2
C9A C 0.3067(3) 0.8597(3) 0.6423(4) 0.0398(14) Uani 0.799(5) 1 d . U P A 1
H9A H 0.332286 0.894148 0.64841 0.048 Uiso 0.799(5) 1 calc R U P A 1
H9B H 0.270485 0.85754 0.666673 0.048 Uiso 0.799(5) 1 calc R U P A 1
C10A C 0.2766(3) 0.8618(3) 0.5917(3) 0.0485(15) Uani 0.799(5) 1 d . U P A 1
H10A H 0.312477 0.868418 0.567733 0.058 Uiso 0.799(5) 1 calc R U P A 1
H10B H 0.244865 0.893188 0.589788 0.058 Uiso 0.799(5) 1 calc R U P A 1
C11A C 0.2404(4) 0.8078(3) 0.5792(3) 0.0475(16) Uani 0.799(5) 1 d . U P A 1
H11A H 0.224024 0.809687 0.545359 0.057 Uiso 0.799(5) 1 calc R U P A 1
H11B H 0.201405 0.803313 0.600808 0.057 Uiso 0.799(5) 1 calc R U P A 1
C9B C 0.2895(15) 0.8541(15) 0.6429(16) 0.040(3) Uani 0.201(5) 1 d . U P A 2
H9C H 0.255629 0.845127 0.667846 0.048 Uiso 0.201(5) 1 calc R U P A 2
H9D H 0.306014 0.892144 0.649515 0.048 Uiso 0.201(5) 1 calc R U P A 2
C10B C 0.2575(14) 0.8532(13) 0.5945(13) 0.044(3) Uani 0.201(5) 1 d . U P A 2
H10C H 0.290451 0.86192 0.568903 0.053 Uiso 0.201(5) 1 calc R U P A 2
H10D H 0.221042 0.880896 0.592943 0.053 Uiso 0.201(5) 1 calc R U P A 2
C11B C 0.2306(18) 0.7962(12) 0.5878(13) 0.046(3) Uani 0.201(5) 1 d . U P A 2
H11C H 0.203915 0.794395 0.557623 0.055 Uiso 0.201(5) 1 calc R U P A 2
H11D H 0.201409 0.78627 0.615389 0.055 Uiso 0.201(5) 1 calc R U P A 2
C12 C 0.28735(16) 0.75660(12) 0.58484(11) 0.0383(7) Uani 1 1 d . U . . .
H12A H 0.261413 0.722179 0.579327 0.046 Uiso 0.799(5) 1 calc R U P A 1
H12B H 0.322735 0.758425 0.559853 0.046 Uiso 0.799(5) 1 calc R U P A 1
H12C H 0.320152 0.769449 0.560461 0.046 Uiso 0.201(5) 1 calc R U P A 2
H12D H 0.27126 0.719314 0.575191 0.046 Uiso 0.201(5) 1 calc R U P A 2
C13 C 0.53456(12) 0.74487(10) 0.53353(9) 0.0219(5) Uani 1 1 d . . . . .
H13 H 0.510643 0.741867 0.501815 0.026 Uiso 1 1 calc R U . . .
C14 C 0.60996(14) 0.74099(12) 0.52386(11) 0.0326(6) Uani 1 1 d . . . . .
H14A H 0.633567 0.737758 0.555273 0.039 Uiso 1 1 calc R U . . .
H14B H 0.619108 0.706787 0.505049 0.039 Uiso 1 1 calc R U . . .
C15 C 0.63777(16) 0.79071(13) 0.49626(12) 0.0407(7) Uani 1 1 d . . . . .
H15A H 0.686773 0.787093 0.493406 0.049 Uiso 1 1 calc R U . . .
H15B H 0.618779 0.791459 0.463122 0.049 Uiso 1 1 calc R U . . .
C16 C 0.62087(19) 0.84455(13) 0.52227(14) 0.0533(9) Uani 1 1 d . . . . .
H16A H 0.642628 0.844963 0.554498 0.064 Uiso 1 1 calc R U . . .
H16B H 0.638172 0.876413 0.503358 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5460(2) 0.85043(13) 0.52848(14) 0.0541(9) Uani 1 1 d . . . . .
H17A H 0.52462 0.852621 0.496182 0.065 Uiso 1 1 calc R U . . .
H17B H 0.536143 0.885293 0.546128 0.065 Uiso 1 1 calc R U . . .
C18 C 0.51751(16) 0.80141(11) 0.55639(12) 0.0371(7) Uani 1 1 d . . . . .
H18A H 0.468442 0.80532 0.558067 0.045 Uiso 1 1 calc R U . . .
H18B H 0.5349 0.8023 0.589995 0.045 Uiso 1 1 calc R U . . .
C19 C 0.46594(12) 0.70152(10) 0.78885(8) 0.0199(5) Uani 1 1 d . . . . .
H19 H 0.418935 0.708893 0.799079 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4992(2) 0.66673(12) 0.82845(10) 0.0464(8) Uani 1 1 d . . . . .
H20A H 0.544511 0.655978 0.817677 0.056 Uiso 1 1 calc R U . . .
H20B H 0.473202 0.632271 0.833559 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5042(2) 0.69847(14) 0.87640(11) 0.0600(11) Uani 1 1 d . . . . .
H21A H 0.458843 0.706517 0.888645 0.072 Uiso 1 1 calc R U . . .
H21B H 0.527247 0.675083 0.900734 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5418(2) 0.75214(16) 0.87010(12) 0.0566(10) Uani 1 1 d . . . . .
H22A H 0.543269 0.772335 0.901364 0.068 Uiso 1 1 calc R U . . .
H22B H 0.588204 0.744095 0.860072 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5086(2) 0.78774(13) 0.83239(11) 0.0490(9) Uani 1 1 d . . . . .
H23A H 0.53516 0.821937 0.827488 0.059 Uiso 1 1 calc R U . . .
H23B H 0.463899 0.798866 0.844157 0.059 Uiso 1 1 calc R U . . .
C24 C 0.50131(19) 0.75735(12) 0.78392(10) 0.0399(7) Uani 1 1 d . . . . .
H24A H 0.475929 0.781129 0.761163 0.048 Uiso 1 1 calc R U . . .
H24B H 0.546137 0.751219 0.76988 0.048 Uiso 1 1 calc R U . . .
C25 C 0.67183(11) 0.68091(10) 0.67893(9) 0.0211(5) Uani 1 1 d . . . . .
H25 H 0.70353 0.666699 0.653842 0.025 Uiso 1 1 calc R U . . .
C26 C 0.69776(13) 0.66120(11) 0.72835(10) 0.0319(6) Uani 1 1 d . . . . .
H26A H 0.666933 0.673858 0.754127 0.038 Uiso 1 1 calc R U . . .
H26B H 0.698738 0.620072 0.728939 0.038 Uiso 1 1 calc R U . . .
C27 C 0.76769(14) 0.68356(12) 0.73874(12) 0.0390(7) Uani 1 1 d . . . . .
H27A H 0.781783 0.671812 0.771592 0.047 Uiso 1 1 calc R U . . .
H27B H 0.799527 0.667712 0.715039 0.047 Uiso 1 1 calc R U . . .
C28 C 0.76921(14) 0.74649(12) 0.73551(11) 0.0350(6) Uani 1 1 d . . . . .
H28A H 0.815496 0.759695 0.740209 0.042 Uiso 1 1 calc R U . . .
H28B H 0.741403 0.762385 0.761737 0.042 Uiso 1 1 calc R U . . .
C29 C 0.74345(15) 0.76667(12) 0.68664(11) 0.0353(6) Uani 1 1 d . . . . .
H29A H 0.742449 0.8078 0.68641 0.042 Uiso 1 1 calc R U . . .
H29B H 0.774187 0.754285 0.660712 0.042 Uiso 1 1 calc R U . . .
C30 C 0.67385(13) 0.74445(11) 0.67638(10) 0.0285(6) Uani 1 1 d . . . . .
H30A H 0.659538 0.756675 0.643708 0.034 Uiso 1 1 calc R U . . .
H30B H 0.642215 0.760049 0.700342 0.034 Uiso 1 1 calc R U . . .
C31 C 0.41243(13) 0.48563(10) 0.75906(9) 0.0252(5) Uani 1 1 d . . . . .
H31 H 0.371161 0.49606 0.777247 0.03 Uiso 1 1 calc R U . . .
C32 C 0.39939(14) 0.42951(10) 0.73332(10) 0.0296(6) Uani 1 1 d . . . . .
H32A H 0.358447 0.432651 0.713462 0.035 Uiso 1 1 calc R U . . .
H32B H 0.436988 0.421333 0.711185 0.035 Uiso 1 1 calc R U . . .
C33 C 0.39140(17) 0.38157(11) 0.76896(12) 0.0420(7) Uani 1 1 d . . . . .
H33A H 0.350174 0.387063 0.788104 0.05 Uiso 1 1 calc R U . . .
H33B H 0.386859 0.346337 0.750715 0.05 Uiso 1 1 calc R U . . .
C34 C 0.4503(2) 0.37741(13) 0.80301(13) 0.0521(9) Uani 1 1 d . . . . .
H34A H 0.491058 0.36894 0.784177 0.063 Uiso 1 1 calc R U . . .
H34B H 0.442847 0.34667 0.826254 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4600(2) 0.43181(14) 0.83086(12) 0.0535(9) Uani 1 1 d . . . . .
H35A H 0.420555 0.438903 0.851507 0.064 Uiso 1 1 calc R U . . .
H35B H 0.499464 0.428575 0.85226 0.064 Uiso 1 1 calc R U . . .
C36 C 0.46981(16) 0.48042(12) 0.79586(10) 0.0359(7) Uani 1 1 d . . . . .
H36A H 0.512258 0.475294 0.778104 0.043 Uiso 1 1 calc R U . . .
H36B H 0.473167 0.515338 0.814691 0.043 Uiso 1 1 calc R U . . .
C37 C 0.62206(13) 0.47488(10) 0.66687(9) 0.0247(5) Uani 1 1 d D U . . .
H37A H 0.655397 0.471363 0.64008 0.03 Uiso 0.879(3) 1 calc R U P B 1
H37B H 0.614201 0.445603 0.641768 0.03 Uiso 0.121(3) 1 calc R U P B 2
C38A C 0.66025(17) 0.49471(13) 0.71292(13) 0.0375(8) Uani 0.879(3) 1 d D U P B
1
H38A H 0.683509 0.530033 0.705674 0.045 Uiso 0.879(3) 1 calc R U P B 1
H38B H 0.627936 0.501836 0.739337 0.045 Uiso 0.879(3) 1 calc R U P B 1
C39A C 0.71132(18) 0.45135(15) 0.72989(14) 0.0411(8) Uani 0.879(3) 1 d D U P B
1
H39A H 0.747436 0.448296 0.705564 0.049 Uiso 0.879(3) 1 calc R U P B 1
H39B H 0.731396 0.463596 0.760905 0.049 Uiso 0.879(3) 1 calc R U P B 1
C40A C 0.6792(2) 0.39554(14) 0.73672(12) 0.0344(8) Uani 0.879(3) 1 d D U P B 1
H40A H 0.646392 0.397778 0.763455 0.041 Uiso 0.879(3) 1 calc R U P B 1
H40B H 0.713698 0.368092 0.746042 0.041 Uiso 0.879(3) 1 calc R U P B 1
C41A C 0.64454(17) 0.37602(12) 0.69107(13) 0.0353(8) Uani 0.879(3) 1 d D U P B
1
H41A H 0.622589 0.339854 0.697234 0.042 Uiso 0.879(3) 1 calc R U P B 1
H41B H 0.677826 0.370674 0.664966 0.042 Uiso 0.879(3) 1 calc R U P B 1
C42A C 0.59225(15) 0.41874(12) 0.67476(12) 0.0301(7) Uani 0.879(3) 1 d D U P B
1
H42A H 0.571326 0.405869 0.644233 0.036 Uiso 0.879(3) 1 calc R U P B 1
H42B H 0.556916 0.421413 0.699715 0.036 Uiso 0.879(3) 1 calc R U P B 1
C38B C 0.6917(8) 0.4853(9) 0.6594(9) 0.033(3) Uani 0.121(3) 1 d D U P B 2
H38C H 0.703722 0.519961 0.676671 0.04 Uiso 0.121(3) 1 calc R U P B 2
H38D H 0.699163 0.491811 0.624333 0.04 Uiso 0.121(3) 1 calc R U P B 2
C39B C 0.7378(11) 0.4398(9) 0.6759(8) 0.036(3) Uani 0.121(3) 1 d D U P B 2
H39C H 0.784082 0.454138 0.676518 0.044 Uiso 0.121(3) 1 calc R U P B 2
H39D H 0.73606 0.408778 0.652369 0.044 Uiso 0.121(3) 1 calc R U P B 2
C40B C 0.7195(11) 0.4182(11) 0.7262(8) 0.035(3) Uani 0.121(3) 1 d D U P B 2
H40C H 0.751854 0.389346 0.736221 0.042 Uiso 0.121(3) 1 calc R U P B 2
H40D H 0.72157 0.448974 0.749931 0.042 Uiso 0.121(3) 1 calc R U P B 2
C41B C 0.6497(11) 0.3937(10) 0.7255(11) 0.035(2) Uani 0.121(3) 1 d D U P B 2
H41C H 0.638449 0.377537 0.757519 0.042 Uiso 0.121(3) 1 calc R U P B 2
H41D H 0.646088 0.364292 0.700572 0.042 Uiso 0.121(3) 1 calc R U P B 2
C42B C 0.6030(11) 0.4421(8) 0.7136(7) 0.032(2) Uani 0.121(3) 1 d D U P B 2
H42C H 0.602791 0.468187 0.741413 0.039 Uiso 0.121(3) 1 calc R U P B 2
H42D H 0.557202 0.427476 0.709857 0.039 Uiso 0.121(3) 1 calc R U P B 2
C43 C 0.36154(18) 0.61701(17) 0.47507(13) 0.0558(10) Uani 1 1 d . . . . .
H43 H 0.35132 0.627709 0.509323 0.067 Uiso 1 1 calc R U . . .
C44 C 0.3895(3) 0.66709(17) 0.45091(17) 0.0913(17) Uani 1 1 d . . . . .
H44A H 0.356016 0.696777 0.450893 0.137 Uiso 1 1 calc R U . . .
H44B H 0.40158 0.657931 0.417415 0.137 Uiso 1 1 calc R U . . .
H44C H 0.42918 0.67958 0.468497 0.137 Uiso 1 1 calc R U . . .
C45 C 0.2986(2) 0.5962(3) 0.45348(17) 0.0918(17) Uani 1 1 d . . . . .
H45A H 0.264584 0.625381 0.455157 0.138 Uiso 1 1 calc R U . . .
H45B H 0.283378 0.563515 0.471485 0.138 Uiso 1 1 calc R U . . .
H45C H 0.306346 0.586105 0.419506 0.138 Uiso 1 1 calc R U . . .
C46 C 0.59496(15) 0.57213(14) 0.46894(10) 0.0391(7) Uani 1 1 d . . . . .
H46A H 0.569901 0.605931 0.479563 0.047 Uiso 0.563(9) 1 calc R U P C 1
H46B H 0.605649 0.547718 0.440634 0.047 Uiso 0.437(9) 1 calc R U P C 2
C47A C 0.5895(3) 0.5852(2) 0.4153(2) 0.0296(15) Uani 0.563(9) 1 d . . P C 1
H47A H 0.616098 0.618306 0.407851 0.044 Uiso 0.563(9) 1 calc R U P C 1
H47B H 0.542735 0.592207 0.406959 0.044 Uiso 0.563(9) 1 calc R U P C 1
H47C H 0.606083 0.553653 0.396363 0.044 Uiso 0.563(9) 1 calc R U P C 1
C48A C 0.6493(3) 0.5786(3) 0.5061(3) 0.0304(15) Uani 0.563(9) 1 d . . P C 1
H48A H 0.687498 0.597622 0.491365 0.046 Uiso 0.563(9) 1 calc R U P C 1
H48B H 0.663157 0.541916 0.517665 0.046 Uiso 0.563(9) 1 calc R U P C 1
H48C H 0.632659 0.60065 0.533442 0.046 Uiso 0.563(9) 1 calc R U P C 1
C47B C 0.5734(4) 0.6130(3) 0.4388(2) 0.033(2) Uani 0.437(9) 1 d . . P C 2
H47D H 0.611848 0.633721 0.426378 0.05 Uiso 0.437(9) 1 calc R U P C 2
H47E H 0.544071 0.638265 0.456735 0.05 Uiso 0.437(9) 1 calc R U P C 2
H47F H 0.548895 0.596498 0.411697 0.05 Uiso 0.437(9) 1 calc R U P C 2
C48B C 0.6581(5) 0.5625(4) 0.4890(3) 0.0336(19) Uani 0.437(9) 1 d . . P C 2
H48D H 0.68745 0.593984 0.481713 0.05 Uiso 0.437(9) 1 calc R U P C 2
H48E H 0.677038 0.528486 0.475101 0.05 Uiso 0.437(9) 1 calc R U P C 2
H48F H 0.654096 0.558271 0.524246 0.05 Uiso 0.437(9) 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 O9 1.9824(16) . ?
Hf1 O5 1.9835(16) . ?
Hf1 O1 1.9950(16) . ?
Hf1 O3 2.1428(16) 5_666 ?
Hf1 O3 2.1462(16) . ?
Hf1 O7 2.2740(18) . ?
Hf1 Hf1 3.4706(5) 5_666 ?
Si1 O5 1.6091(17) . ?
Si1 O10 1.6247(17) . ?
Si1 O12 1.6270(17) . ?
Si1 C13 1.860(2) . ?
Si2 O2 1.6164(17) . ?
Si2 O12 1.6200(17) . ?
Si2 O13 1.6273(17) . ?
Si2 C7 1.847(2) . ?
Si3 O9 1.6153(17) . ?
Si3 O14 1.6271(18) . ?
Si3 O2 1.6307(17) . ?
Si3 C1 1.858(3) . ?
Si4 O1 1.6130(17) . ?
Si4 O11 1.6200(18) . ?
Si4 O6 1.6263(17) . ?
Si4 C37 1.852(2) . ?
Si5 O10 1.6125(17) . ?
Si5 O6 1.6137(17) . ?
Si5 O8 1.6196(17) . ?
Si5 C25 1.846(2) . ?
Si6 O8 1.6210(17) . ?
Si6 O4 1.6234(17) . ?
Si6 O13 1.6236(17) . ?
Si6 C19 1.852(2) . ?
Si7 O14 1.6155(19) . ?
Si7 O11 1.6189(18) . ?
Si7 O4 1.6240(17) . ?
Si7 C31 1.856(2) . ?
O3 C46 1.456(3) . ?
O7 C43 1.468(4) . ?
O7 H7A 0.903(18) . ?
C1 C6B 1.317(13) . ?
C1 C6A 1.482(4) . ?
C1 C2 1.544(4) . ?
C1 H1A 1 . ?
C1 H1B 1 . ?
C2 C3A 1.539(5) . ?
C2 C3B 1.62(2) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C2 H2C 0.99 . ?
C2 H2D 0.99 . ?
C3A C4A 1.512(6) . ?
C3A H3A 0.99 . ?
C3A H3B 0.99 . ?
C4A C5A 1.508(6) . ?
C4A H4A 0.99 . ?
C4A H4B 0.99 . ?
C5A C6A 1.536(5) . ?
C5A H5A 0.99 . ?
C5A H5B 0.99 . ?
C6A H6A 0.99 . ?
C6A H6B 0.99 . ?
C3B C4B 1.52(3) . ?
C3B H3C 0.99 . ?
C3B H3D 0.99 . ?
C4B C5B 1.49(2) . ?
C4B H4C 0.99 . ?
C4B H4D 0.99 . ?
C5B C6B 1.566(17) . ?
C5B H5C 0.99 . ?
C5B H5D 0.99 . ?
C6B H6C 0.99 . ?
C6B H6D 0.99 . ?
C7 C8 1.535(4) . ?
C7 C12 1.537(4) . ?
C7 H7 1 . ?
C8 C9A 1.510(8) . ?
C8 C9B 1.65(3) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C8 H8C 0.99 . ?
C8 H8D 0.99 . ?
C9A C10A 1.521(10) . ?
C9A H9A 0.99 . ?
C9A H9B 0.99 . ?
C10A C11A 1.529(8) . ?
C10A H10A 0.99 . ?
C10A H10B 0.99 . ?
C11A C12 1.558(7) . ?
C11A H11A 0.99 . ?
C11A H11B 0.99 . ?
C9B C10B 1.48(4) . ?
C9B H9C 0.99 . ?
C9B H9D 0.99 . ?
C10B C11B 1.49(4) . ?
C10B H10C 0.99 . ?
C10B H10D 0.99 . ?
C11B C12 1.49(3) . ?
C11B H11C 0.99 . ?
C11B H11D 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C12 H12C 0.99 . ?
C12 H12D 0.99 . ?
C13 C18 1.538(4) . ?
C13 C14 1.539(4) . ?
C13 H13 1 . ?
C14 C15 1.524(4) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.519(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.517(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.520(4) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C24 1.525(4) . ?
C19 C20 1.529(4) . ?
C19 H19 1 . ?
C20 C21 1.530(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.506(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.503(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.530(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C30 1.531(3) . ?
C25 C26 1.534(3) . ?
C25 H25 1 . ?
C26 C27 1.529(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.517(4) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.523(4) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.522(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C36 1.540(4) . ?
C31 C32 1.548(3) . ?
C31 H31 1 . ?
C32 C33 1.524(4) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.512(5) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.530(5) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.529(4) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38B 1.434(16) . ?
C37 C42A 1.493(4) . ?
C37 C38A 1.558(4) . ?
C37 C42B 1.559(16) . ?
C37 H37A 1 . ?
C37 H37B 1 . ?
C38A C39A 1.535(4) . ?
C38A H38A 0.99 . ?
C38A H38B 0.99 . ?
C39A C40A 1.501(5) . ?
C39A H39A 0.99 . ?
C39A H39B 0.99 . ?
C40A C41A 1.513(5) . ?
C40A H40A 0.99 . ?
C40A H40B 0.99 . ?
C41A C42A 1.536(4) . ?
C41A H41A 0.99 . ?
C41A H41B 0.99 . ?
C42A H42A 0.99 . ?
C42A H42B 0.99 . ?
C38B C39B 1.505(17) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B C40B 1.525(18) . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?
C40B C41B 1.520(18) . ?
C40B H40C 0.99 . ?
C40B H40D 0.99 . ?
C41B C42B 1.529(18) . ?
C41B H41C 0.99 . ?
C41B H41D 0.99 . ?
C42B H42C 0.99 . ?
C42B H42D 0.99 . ?
C43 C45 1.482(6) . ?
C43 C44 1.487(6) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47B 1.357(7) . ?
C46 C48B 1.402(10) . ?
C46 C48A 1.504(8) . ?
C46 C47A 1.516(6) . ?
C46 H46A 1 . ?
C46 H46B 1 . ?
C47A H47A 0.98 . ?
C47A H47B 0.98 . ?
C47A H47C 0.98 . ?
C48A H48A 0.98 . ?
C48A H48B 0.98 . ?
C48A H48C 0.98 . ?
C47B H47D 0.98 . ?
C47B H47E 0.98 . ?
C47B H47F 0.98 . ?
C48B H48D 0.98 . ?
C48B H48E 0.98 . ?
C48B H48F 0.98 . ?

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
O9 Hf1 O5 97.18(7) . . ?
O9 Hf1 O1 99.75(7) . . ?
O5 Hf1 O1 98.98(7) . . ?
O9 Hf1 O3 96.18(6) . 5_666 ?
O5 Hf1 O3 162.38(6) . 5_666 ?
O1 Hf1 O3 90.00(6) . 5_666 ?
O9 Hf1 O3 162.53(6) . . ?
O5 Hf1 O3 92.31(6) . . ?
O1 Hf1 O3 93.18(6) . . ?
O3 Hf1 O3 71.96(7) 5_666 . ?
O9 Hf1 O7 85.84(7) . . ?
O5 Hf1 O7 88.15(7) . . ?
O1 Hf1 O7 170.25(6) . . ?
O3 Hf1 O7 81.41(6) 5_666 . ?
O3 Hf1 O7 79.82(7) . . ?
O9 Hf1 Hf1 131.02(5) . 5_666 ?
O5 Hf1 Hf1 127.83(5) . 5_666 ?
O1 Hf1 Hf1 91.97(5) . 5_666 ?
O3 Hf1 Hf1 36.02(4) 5_666 5_666 ?
O3 Hf1 Hf1 35.95(4) . 5_666 ?
O7 Hf1 Hf1 78.38(5) . 5_666 ?
O5 Si1 O10 110.37(9) . . ?
O5 Si1 O12 109.04(9) . . ?
O10 Si1 O12 107.85(9) . . ?
O5 Si1 C13 115.29(10) . . ?
O10 Si1 C13 105.34(10) . . ?
O12 Si1 C13 108.68(10) . . ?
O2 Si2 O12 109.51(9) . . ?
O2 Si2 O13 109.69(9) . . ?
O12 Si2 O13 109.99(9) . . ?
O2 Si2 C7 109.52(10) . . ?
O12 Si2 C7 107.40(10) . . ?
O13 Si2 C7 110.69(10) . . ?
O9 Si3 O14 109.77(9) . . ?
O9 Si3 O2 109.57(9) . . ?
O14 Si3 O2 108.73(9) . . ?
O9 Si3 C1 114.41(11) . . ?
O14 Si3 C1 105.21(12) . . ?
O2 Si3 C1 108.96(11) . . ?
O1 Si4 O11 110.43(9) . . ?
O1 Si4 O6 109.60(9) . . ?
O11 Si4 O6 108.75(9) . . ?
O1 Si4 C37 111.86(10) . . ?
O11 Si4 C37 108.96(11) . . ?
O6 Si4 C37 107.15(11) . . ?
O10 Si5 O6 109.43(9) . . ?
O10 Si5 O8 109.04(9) . . ?
O6 Si5 O8 109.58(9) . . ?
O10 Si5 C25 109.42(10) . . ?
O6 Si5 C25 109.10(10) . . ?
O8 Si5 C25 110.25(10) . . ?
O8 Si6 O4 108.73(9) . . ?
O8 Si6 O13 109.16(9) . . ?
O4 Si6 O13 109.82(9) . . ?
O8 Si6 C19 108.15(10) . . ?
O4 Si6 C19 109.58(10) . . ?
O13 Si6 C19 111.34(10) . . ?
O14 Si7 O11 109.55(9) . . ?
O14 Si7 O4 108.99(9) . . ?
O11 Si7 O4 108.94(9) . . ?
O14 Si7 C31 109.62(11) . . ?
O11 Si7 C31 109.04(10) . . ?
O4 Si7 C31 110.69(10) . . ?
Si4 O1 Hf1 141.61(9) . . ?
Si2 O2 Si3 149.71(11) . . ?
C46 O3 Hf1 126.48(16) . 5_666 ?
C46 O3 Hf1 125.48(16) . . ?
Hf1 O3 Hf1 108.04(7) 5_666 . ?
Si6 O4 Si7 141.95(11) . . ?
Si1 O5 Hf1 155.71(10) . . ?
Si5 O6 Si4 146.47(11) . . ?
C43 O7 Hf1 126.30(18) . . ?
C43 O7 H7A 116(2) . . ?
Hf1 O7 H7A 117(2) . . ?
Si5 O8 Si6 149.08(11) . . ?
Si3 O9 Hf1 157.85(10) . . ?
Si5 O10 Si1 148.27(12) . . ?
Si7 O11 Si4 163.18(12) . . ?
Si2 O12 Si1 147.26(11) . . ?
Si6 O13 Si2 149.73(11) . . ?
Si7 O14 Si3 145.81(11) . . ?
C6B C1 C2 120.9(6) . . ?
C6A C1 C2 110.4(3) . . ?
C6B C1 Si3 124.4(6) . . ?
C6A C1 Si3 117.1(2) . . ?
C2 C1 Si3 110.83(18) . . ?
C6A C1 H1A 105.9 . . ?
C2 C1 H1A 105.9 . . ?
Si3 C1 H1A 105.9 . . ?
C6B C1 H1B 96.6 . . ?
C2 C1 H1B 96.6 . . ?
Si3 C1 H1B 96.6 . . ?
C3A C2 C1 112.3(3) . . ?
C1 C2 C3B 109.7(8) . . ?
C3A C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3A C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2C 109.7 . . ?
C3B C2 H2C 109.7 . . ?
C1 C2 H2D 109.7 . . ?
C3B C2 H2D 109.7 . . ?
H2C C2 H2D 108.2 . . ?
C4A C3A C2 109.3(4) . . ?
C4A C3A H3A 109.8 . . ?
C2 C3A H3A 109.8 . . ?
C4A C3A H3B 109.8 . . ?
C2 C3A H3B 109.8 . . ?
H3A C3A H3B 108.3 . . ?
C5A C4A C3A 111.7(3) . . ?
C5A C4A H4A 109.3 . . ?
C3A C4A H4A 109.3 . . ?
C5A C4A H4B 109.3 . . ?
C3A C4A H4B 109.3 . . ?
H4A C4A H4B 107.9 . . ?
C4A C5A C6A 111.5(3) . . ?
C4A C5A H5A 109.3 . . ?
C6A C5A H5A 109.3 . . ?
C4A C5A H5B 109.3 . . ?
C6A C5A H5B 109.3 . . ?
H5A C5A H5B 108 . . ?
C1 C6A C5A 112.6(3) . . ?
C1 C6A H6A 109.1 . . ?
C5A C6A H6A 109.1 . . ?
C1 C6A H6B 109.1 . . ?
C5A C6A H6B 109.1 . . ?
H6A C6A H6B 107.8 . . ?
C4B C3B C2 102.9(14) . . ?
C4B C3B H3C 111.2 . . ?
C2 C3B H3C 111.2 . . ?
C4B C3B H3D 111.2 . . ?
C2 C3B H3D 111.2 . . ?
H3C C3B H3D 109.1 . . ?
C5B C4B C3B 111.9(14) . . ?
C5B C4B H4C 109.2 . . ?
C3B C4B H4C 109.2 . . ?
C5B C4B H4D 109.2 . . ?
C3B C4B H4D 109.2 . . ?
H4C C4B H4D 107.9 . . ?
C4B C5B C6B 111.0(12) . . ?
C4B C5B H5C 109.4 . . ?
C6B C5B H5C 109.4 . . ?
C4B C5B H5D 109.4 . . ?
C6B C5B H5D 109.4 . . ?
H5C C5B H5D 108 . . ?
C1 C6B C5B 116.4(10) . . ?
C1 C6B H6C 108.2 . . ?
C5B C6B H6C 108.2 . . ?
C1 C6B H6D 108.2 . . ?
C5B C6B H6D 108.2 . . ?
H6C C6B H6D 107.4 . . ?
C8 C7 C12 110.5(2) . . ?
C8 C7 Si2 112.45(17) . . ?
C12 C7 Si2 110.51(17) . . ?
C8 C7 H7 107.7 . . ?
C12 C7 H7 107.7 . . ?
Si2 C7 H7 107.7 . . ?
C9A C8 C7 114.5(3) . . ?
C7 C8 C9B 102.8(12) . . ?
C9A C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9A C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8C 111.2 . . ?
C9B C8 H8C 111.2 . . ?
C7 C8 H8D 111.2 . . ?
C9B C8 H8D 111.2 . . ?
H8C C8 H8D 109.1 . . ?
C8 C9A C10A 111.1(6) . . ?
C8 C9A H9A 109.4 . . ?
C10A C9A H9A 109.4 . . ?
C8 C9A H9B 109.4 . . ?
C10A C9A H9B 109.4 . . ?
H9A C9A H9B 108 . . ?
C9A C10A C11A 111.6(5) . . ?
C9A C10A H10A 109.3 . . ?
C11A C10A H10A 109.3 . . ?
C9A C10A H10B 109.3 . . ?
C11A C10A H10B 109.3 . . ?
H10A C10A H10B 108 . . ?
C10A C11A C12 111.3(6) . . ?
C10A C11A H11A 109.4 . . ?
C12 C11A H11A 109.4 . . ?
C10A C11A H11B 109.4 . . ?
C12 C11A H11B 109.4 . . ?
H11A C11A H11B 108 . . ?
C10B C9B C8 113(2) . . ?
C10B C9B H9C 108.9 . . ?
C8 C9B H9C 108.9 . . ?
C10B C9B H9D 108.9 . . ?
C8 C9B H9D 108.9 . . ?
H9C C9B H9D 107.7 . . ?
C9B C10B C11B 106(3) . . ?
C9B C10B H10C 110.4 . . ?
C11B C10B H10C 110.4 . . ?
C9B C10B H10D 110.4 . . ?
C11B C10B H10D 110.4 . . ?
H10C C10B H10D 108.6 . . ?
C10B C11B C12 109(2) . . ?
C10B C11B H11C 109.9 . . ?
C12 C11B H11C 109.9 . . ?
C10B C11B H11D 109.9 . . ?
C12 C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?
C11B C12 C7 107.4(14) . . ?
C7 C12 C11A 112.1(4) . . ?
C7 C12 H12A 109.2 . . ?
C11A C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11A C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C11B C12 H12C 110.2 . . ?
C7 C12 H12C 110.2 . . ?
C11B C12 H12D 110.2 . . ?
C7 C12 H12D 110.2 . . ?
H12C C12 H12D 108.5 . . ?
C18 C13 C14 110.1(2) . . ?
C18 C13 Si1 110.13(17) . . ?
C14 C13 Si1 111.35(17) . . ?
C18 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
Si1 C13 H13 108.4 . . ?
C15 C14 C13 113.5(2) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 110.6(2) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 110.7(3) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 110.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108 . . ?
C17 C18 C13 113.3(2) . . ?
C17 C18 H18A 108.9 . . ?
C13 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C13 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 110.0(2) . . ?
C24 C19 Si6 111.78(17) . . ?
C20 C19 Si6 111.13(17) . . ?
C24 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
Si6 C19 H19 107.9 . . ?
C19 C20 C21 111.8(2) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.2(3) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
C23 C22 C21 110.3(3) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 112.0(3) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 112.8(2) . . ?
C19 C24 H24A 109 . . ?
C23 C24 H24A 109 . . ?
C19 C24 H24B 109 . . ?
C23 C24 H24B 109 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 C26 109.9(2) . . ?
C30 C25 Si5 112.46(17) . . ?
C26 C25 Si5 112.99(17) . . ?
C30 C25 H25 107 . . ?
C26 C25 H25 107 . . ?
Si5 C25 H25 107 . . ?
C27 C26 C25 111.6(2) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108 . . ?
C28 C27 C26 111.0(2) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108 . . ?
C27 C28 C29 111.3(2) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108 . . ?
C30 C29 C28 111.3(2) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108 . . ?
C29 C30 C25 111.5(2) . . ?
C29 C30 H30A 109.3 . . ?
C25 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C25 C30 H30B 109.3 . . ?
H30A C30 H30B 108 . . ?
C36 C31 C32 110.9(2) . . ?
C36 C31 Si7 111.72(18) . . ?
C32 C31 Si7 110.04(17) . . ?
C36 C31 H31 108 . . ?
C32 C31 H31 108 . . ?
Si7 C31 H31 108 . . ?
C33 C32 C31 112.5(2) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 111.6(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108 . . ?
C33 C34 C35 110.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 110.7(3) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C31 112.5(3) . . ?
C35 C36 H36A 109.1 . . ?
C31 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C31 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C42A C37 C38A 110.8(2) . . ?
C38B C37 C42B 116.5(12) . . ?
C38B C37 Si4 119.7(8) . . ?
C42A C37 Si4 112.84(18) . . ?
C38A C37 Si4 110.75(18) . . ?
C42B C37 Si4 114.5(8) . . ?
C42A C37 H37A 107.4 . . ?
C38A C37 H37A 107.4 . . ?
Si4 C37 H37A 107.4 . . ?
C38B C37 H37B 100.2 . . ?
C42B C37 H37B 100.2 . . ?
Si4 C37 H37B 100.2 . . ?
C39A C38A C37 111.6(3) . . ?
C39A C38A H38A 109.3 . . ?
C37 C38A H38A 109.3 . . ?
C39A C38A H38B 109.3 . . ?
C37 C38A H38B 109.3 . . ?
H38A C38A H38B 108 . . ?
C40A C39A C38A 111.1(3) . . ?
C40A C39A H39A 109.4 . . ?
C38A C39A H39A 109.4 . . ?
C40A C39A H39B 109.4 . . ?
C38A C39A H39B 109.4 . . ?
H39A C39A H39B 108 . . ?
C39A C40A C41A 111.8(3) . . ?
C39A C40A H40A 109.3 . . ?
C41A C40A H40A 109.3 . . ?
C39A C40A H40B 109.3 . . ?
C41A C40A H40B 109.3 . . ?
H40A C40A H40B 107.9 . . ?
C40A C41A C42A 110.5(3) . . ?
C40A C41A H41A 109.6 . . ?
C42A C41A H41A 109.6 . . ?
C40A C41A H41B 109.6 . . ?
C42A C41A H41B 109.6 . . ?
H41A C41A H41B 108.1 . . ?
C37 C42A C41A 112.0(2) . . ?
C37 C42A H42A 109.2 . . ?
C41A C42A H42A 109.2 . . ?
C37 C42A H42B 109.2 . . ?
C41A C42A H42B 109.2 . . ?
H42A C42A H42B 107.9 . . ?
C37 C38B C39B 115.3(16) . . ?
C37 C38B H38C 108.4 . . ?
C39B C38B H38C 108.4 . . ?
C37 C38B H38D 108.4 . . ?
C39B C38B H38D 108.4 . . ?
H38C C38B H38D 107.5 . . ?
C38B C39B C40B 112.0(19) . . ?
C38B C39B H39C 109.2 . . ?
C40B C39B H39C 109.2 . . ?
C38B C39B H39D 109.2 . . ?
C40B C39B H39D 109.2 . . ?
H39C C39B H39D 107.9 . . ?
C41B C40B C39B 110(2) . . ?
C41B C40B H40C 109.6 . . ?
C39B C40B H40C 109.6 . . ?
C41B C40B H40D 109.6 . . ?
C39B C40B H40D 109.6 . . ?
H40C C40B H40D 108.1 . . ?
C40B C41B C42B 105.8(19) . . ?
C40B C41B H41C 110.6 . . ?
C42B C41B H41C 110.6 . . ?
C40B C41B H41D 110.6 . . ?
C42B C41B H41D 110.6 . . ?
H41C C41B H41D 108.7 . . ?
C41B C42B C37 114.4(17) . . ?
C41B C42B H42C 108.7 . . ?
C37 C42B H42C 108.7 . . ?
C41B C42B H42D 108.7 . . ?
C37 C42B H42D 108.7 . . ?
H42C C42B H42D 107.6 . . ?
O7 C43 C45 110.4(4) . . ?
O7 C43 C44 110.7(3) . . ?
C45 C43 C44 114.5(4) . . ?
O7 C43 H43 106.9 . . ?
C45 C43 H43 106.9 . . ?
C44 C43 H43 106.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47B C46 C48B 130.4(5) . . ?
C47B C46 O3 115.9(4) . . ?
C48B C46 O3 113.6(5) . . ?
O3 C46 C48A 111.1(3) . . ?
O3 C46 C47A 112.9(3) . . ?
C48A C46 C47A 134.0(4) . . ?
O3 C46 H46A 94.6 . . ?
C48A C46 H46A 94.6 . . ?
C47A C46 H46A 94.6 . . ?
C47B C46 H46B 91 . . ?
C48B C46 H46B 91 . . ?
O3 C46 H46B 91 . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?



# END of CIF

