#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:22:59 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559557
loop_
_publ_author_name
'Garg, Shipra'
'Unruh, Daniel K.'
'Krempner, Clemens'
_publ_section_title
;
 Zirconium and hafnium polyhedral oligosilsesquioxane complexes -- green
 homogeneous catalysts in the formation of bio-derived ethers via a
 MPV/etherification reaction cascade
;
_journal_issue                   1
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              211
_journal_page_last               218
_journal_paper_doi               10.1039/D0CY01864C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C96 H184 O28 Si14 Zr2'
_chemical_formula_weight         2362.12
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-12-09T15:37:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-06-10 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0054(14)
_cell_length_b                   24.0516(17)
_cell_length_c                   27.5739(19)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.21
_cell_volume                     13267.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            151620
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_min         1.477
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       cube
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         14725
_refine_ls_number_restraints     804
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+11.8542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0
_reflns_number_gt                11280
_reflns_number_total             14725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01864c2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 1559556--1559559.cif.'
_cod_database_code               1559557
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.927
_shelx_shelxl_version_number     2018/3
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'
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
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_
_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 . . ?
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 . ?
