#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/82/2208268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208268
loop_
_publ_author_name
'Schweder, Bernd'
'Walther, Dirk'
'Imhof, Wolfgang'
_publ_section_title
;Di-μ-hydroxo-κ⁴O:O-bis[aquatris(triphenylsilanolato-κO)zirconium(IV)]
 toluene solvate
;
_journal_coeditor_code           BT6813
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m465
_journal_page_last               m468
_journal_paper_doi               10.1107/S1600536806004156
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zr2 (C18 H15 O Si)6 (O H)2 (H2 O)2], C7 H8'
_chemical_formula_moiety         'C108 H96 O10 Si6 Zr2, C7 H8'
_chemical_formula_sum            'C115 H104 O10 Si6 Zr2'
_chemical_formula_weight         1996.96
_chemical_name_systematic
;
Di-μ-hydroxo-κ⁴O:O-bis[aquatris(triphenylsilanolato-\kO)zirconium(IV)]
toluene solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.080(10)
_cell_angle_beta                 105.32(2)
_cell_angle_gamma                114.70(2)
_cell_formula_units_Z            2
_cell_length_a                   14.693(4)
_cell_length_b                   16.324(3)
_cell_length_c                   24.794(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      14.45
_cell_measurement_theta_min      8.32
_cell_volume                     5168(2)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Nonius, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10711
_diffrn_reflns_theta_full        20.56
_diffrn_reflns_theta_max         20.56
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.051P)²+9.3505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                9107
_reflns_number_total             10400
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6813.cif
_cod_data_source_block           I
_cod_original_cell_volume        5168.(2)
_cod_database_code               2208268
_cod_database_fobs_code          2208268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Zr1 0.45605(3) 0.89723(2) 0.455713(15) 0.02346(13) Uani d . 1 Zr
O1 0.3123(2) 0.88082(18) 0.41853(12) 0.0392(7) Uani d . 1 O
Si1 0.18904(9) 0.84723(8) 0.38681(5) 0.0332(3) Uani d . 1 Si
C1 0.1211(2) 0.8576(2) 0.43948(11) 0.0393(11) Uani d G 1 C
C2 0.1309(2) 0.94264(17) 0.45671(13) 0.0493(12) Uani d G 1 C
H2 0.1662 0.9938 0.4396 0.059 Uiso calc R 1 H
C3 0.0889(3) 0.9528(2) 0.49898(14) 0.0664(16) Uani d G 1 C
H3 0.0956 1.0110 0.5108 0.080 Uiso calc R 1 H
C4 0.0373(3) 0.8779(3) 0.52401(12) 0.0781(19) Uani d G 1 C
H4 0.0086 0.8849 0.5529 0.094 Uiso calc R 1 H
C5 0.0275(2) 0.7928(3) 0.50677(13) 0.0734(17) Uani d G 1 C
H5 -0.0078 0.7417 0.5239 0.088 Uiso calc R 1 H
C6 0.0694(2) 0.78265(18) 0.46451(14) 0.0536(13) Uani d G 1 C
H6 0.0628 0.7245 0.4527 0.064 Uiso calc R 1 H
C7 0.1266(2) 0.72672(16) 0.35179(12) 0.0392(11) Uani d G 1 C
C8 0.0183(2) 0.6793(2) 0.33117(15) 0.0602(14) Uani d G 1 C
H8 -0.0251 0.7054 0.3380 0.072 Uiso calc R 1 H
C9 -0.0265(2) 0.5935(2) 0.30055(15) 0.0754(17) Uani d G 1 C
H9 -0.1005 0.5611 0.2865 0.091 Uiso calc R 1 H
C10 0.0370(3) 0.55521(17) 0.29054(15) 0.0755(17) Uani d G 1 C
H10 0.0064 0.4966 0.2696 0.091 Uiso calc R 1 H
C11 0.1453(3) 0.6027(2) 0.31116(16) 0.0797(18) Uani d G 1 C
H11 0.1887 0.5765 0.3043 0.096 Uiso calc R 1 H
C12 0.19007(18) 0.6884(2) 0.34178(15) 0.0602(14) Uani d G 1 C
H12 0.2641 0.7209 0.3559 0.072 Uiso calc R 1 H
C13 0.1756(2) 0.92305(19) 0.33128(11) 0.0362(10) Uani d G 1 C
C14 0.07764(18) 0.9191(2) 0.30465(14) 0.0601(14) Uani d G 1 C
H14 0.0188 0.8819 0.3167 0.072 Uiso calc R 1 H
C15 0.0658(2) 0.9696(3) 0.26045(14) 0.0778(18) Uani d G 1 C
H15 -0.0012 0.9669 0.2422 0.093 Uiso calc R 1 H
C16 0.1518(3) 1.0240(2) 0.24288(12) 0.0729(17) Uani d G 1 C
H16 0.1437 1.0585 0.2127 0.087 Uiso calc R 1 H
C17 0.2498(3) 1.0280(2) 0.26951(15) 0.0772(18) Uani d G 1 C
H17 0.3086 1.0652 0.2575 0.093 Uiso calc R 1 H
C18 0.26169(19) 0.9775(2) 0.31371(14) 0.0597(14) Uani d G 1 C
H18 0.3287 0.9802 0.3319 0.072 Uiso calc R 1 H
O2 0.42527(19) 0.77309(17) 0.47514(10) 0.0318(6) Uani d . 1 O
Si2 0.43787(9) 0.67988(7) 0.48546(5) 0.0321(3) Uani d . 1 Si
C19 0.57771(16) 0.71258(19) 0.52936(11) 0.0365(11) Uani d G 1 C
C20 0.6191(2) 0.77384(19) 0.57814(12) 0.0467(12) Uani d G 1 C
H20 0.5757 0.7943 0.5908 0.056 Uiso calc R 1 H
C21 0.7242(2) 0.80521(19) 0.60832(11) 0.0578(14) Uani d G 1 C
H21 0.7525 0.8471 0.6417 0.069 Uiso calc R 1 H
C22 0.78777(17) 0.7753(2) 0.58973(14) 0.0691(16) Uani d G 1 C
H22 0.8596 0.7968 0.6104 0.083 Uiso calc R 1 H
C23 0.7463(2) 0.7141(2) 0.54095(15) 0.0716(17) Uani d G 1 C
H23 0.7898 0.6936 0.5282 0.086 Uiso calc R 1 H
C24 0.6413(2) 0.68269(19) 0.51077(11) 0.0497(12) Uani d G 1 C
H24 0.6130 0.6408 0.4774 0.060 Uiso calc R 1 H
C25 0.3439(2) 0.60499(18) 0.52300(12) 0.0409(11) Uani d G 1 C
C26 0.2429(2) 0.5985(2) 0.50888(14) 0.0619(14) Uani d G 1 C
H26 0.2232 0.6340 0.4820 0.074 Uiso calc R 1 H
C27 0.1706(2) 0.5399(3) 0.53402(19) 0.094(2) Uani d G 1 C
H27 0.1015 0.5355 0.5244 0.112 Uiso calc R 1 H
C28 0.1994(3) 0.4880(2) 0.57328(18) 0.103(3) Uani d G 1 C
H28 0.1500 0.4480 0.5905 0.124 Uiso calc R 1 H
C29 0.3005(4) 0.4945(2) 0.58741(14) 0.088(2) Uani d G 1 C
H29 0.3202 0.4589 0.6142 0.106 Uiso calc R 1 H
C30 0.3727(3) 0.5530(2) 0.56226(13) 0.0577(14) Uani d G 1 C
H30 0.4418 0.5575 0.5719 0.069 Uiso calc R 1 H
C31 0.4118(2) 0.61419(16) 0.41626(9) 0.0344(10) Uani d G 1 C
C32 0.4260(2) 0.65853(13) 0.36923(11) 0.0431(11) Uani d G 1 C
H32 0.4459 0.7221 0.3714 0.052 Uiso calc R 1 H
C33 0.4112(3) 0.6099(2) 0.31909(10) 0.0554(13) Uani d G 1 C
H33 0.4209 0.6402 0.2870 0.067 Uiso calc R 1 H
C34 0.3821(3) 0.51693(19) 0.31599(10) 0.0610(14) Uani d G 1 C
H34 0.3719 0.4837 0.2817 0.073 Uiso calc R 1 H
C35 0.3678(3) 0.47259(13) 0.36302(13) 0.0573(14) Uani d G 1 C
H35 0.3479 0.4090 0.3609 0.069 Uiso calc R 1 H
C36 0.3827(2) 0.52122(16) 0.41315(11) 0.0486(12) Uani d G 1 C
H36 0.3729 0.4909 0.4453 0.058 Uiso calc R 1 H
O3 0.5050(2) 0.89467(17) 0.38942(11) 0.0335(7) Uani d . 1 O
Si3 0.56903(8) 0.93207(7) 0.34386(5) 0.0298(3) Uani d . 1 Si
C37 0.68828(17) 0.90887(19) 0.36110(12) 0.0348(10) Uani d G 1 C
C38 0.68930(19) 0.83719(18) 0.39105(12) 0.0472(12) Uani d G 1 C
H38 0.6315 0.8020 0.4044 0.057 Uiso calc R 1 H
C39 0.7749(2) 0.81704(19) 0.40148(13) 0.0565(13) Uani d G 1 C
H39 0.7756 0.7680 0.4220 0.068 Uiso calc R 1 H
C40 0.85952(19) 0.8686(2) 0.38197(14) 0.0562(14) Uani d G 1 C
H40 0.9180 0.8548 0.3891 0.067 Uiso calc R 1 H
C41 0.85850(18) 0.9402(2) 0.35202(14) 0.0565(14) Uani d G 1 C
H41 0.9163 0.9755 0.3387 0.068 Uiso calc R 1 H
C42 0.7729(2) 0.96040(17) 0.34158(12) 0.0476(12) Uani d G 1 C
H42 0.7722 1.0094 0.3211 0.057 Uiso calc R 1 H
C43 0.6110(2) 1.05869(14) 0.34694(11) 0.0336(10) Uani d G 1 C
C44 0.6961(2) 1.11748(18) 0.39053(11) 0.0444(11) Uani d G 1 C
H44 0.7389 1.0950 0.4156 0.053 Uiso calc R 1 H
C45 0.7185(2) 1.20907(17) 0.39749(12) 0.0533(13) Uani d G 1 C
H45 0.7766 1.2492 0.4273 0.064 Uiso calc R 1 H
C46 0.6558(3) 1.24189(14) 0.36085(14) 0.0593(14) Uani d G 1 C
H46 0.6711 1.3045 0.3656 0.071 Uiso calc R 1 H
C47 0.5707(2) 1.18311(19) 0.31726(13) 0.0671(15) Uani d G 1 C
H47 0.5279 1.2055 0.2922 0.081 Uiso calc R 1 H
C48 0.5483(2) 1.09151(18) 0.31030(11) 0.0523(13) Uani d G 1 C
H48 0.4902 1.0513 0.2805 0.063 Uiso calc R 1 H
C49 0.47755(19) 0.87177(19) 0.27294(9) 0.0337(10) Uani d G 1 C
C50 0.5131(2) 0.8682(2) 0.22671(13) 0.0580(14) Uani d G 1 C
H50 0.5859 0.8976 0.2304 0.070 Uiso calc R 1 H
C51 0.4421(3) 0.8214(3) 0.17514(10) 0.0786(18) Uani d G 1 C
H51 0.4664 0.8190 0.1435 0.094 Uiso calc R 1 H
C52 0.3356(3) 0.7783(2) 0.16980(11) 0.0808(19) Uani d G 1 C
H52 0.2871 0.7464 0.1346 0.097 Uiso calc R 1 H
C53 0.30006(18) 0.7819(2) 0.21603(15) 0.0783(17) Uani d G 1 C
H53 0.2273 0.7524 0.2124 0.094 Uiso calc R 1 H
C54 0.3710(2) 0.8286(2) 0.26760(12) 0.0574(14) Uani d G 1 C
H54 0.3467 0.8311 0.2992 0.069 Uiso calc R 1 H
O4 0.4683(2) 0.95509(17) 0.53601(11) 0.0378(7) Uani d . 1 O
H4O 0.4443 0.9215 0.5638 0.057 Uiso d . 1 H
O5 0.6284(2) 0.9277(2) 0.50363(13) 0.0529(8) Uani d . 1 O
H5A 0.6439 0.8840 0.5274 0.090 Uiso d . 1 H
H5B 0.6618 0.9795 0.5313 0.090 Uiso d . 1 H
Zr2 0.42999(3) 0.39154(3) 0.021311(16) 0.03121(13) Uani d . 1 Zr
O6 0.5125(2) 0.4268(2) 0.10077(11) 0.0461(8) Uani d . 1 O
Si4 0.57004(9) 0.43463(8) 0.16733(5) 0.0370(3) Uani d . 1 Si
C55 0.6754(2) 0.3953(2) 0.17556(12) 0.0411(11) Uani d G 1 C
C56 0.7085(3) 0.3613(2) 0.22449(11) 0.0657(15) Uani d G 1 C
H56 0.6784 0.3587 0.2544 0.079 Uiso calc R 1 H
C57 0.7856(3) 0.3310(3) 0.22972(15) 0.092(2) Uani d G 1 C
H57 0.8082 0.3078 0.2632 0.111 Uiso calc R 1 H
C58 0.8295(3) 0.3348(3) 0.1860(2) 0.087(2) Uani d G 1 C
H58 0.8822 0.3141 0.1896 0.104 Uiso calc R 1 H
C59 0.7964(3) 0.3688(3) 0.13709(17) 0.0776(17) Uani d G 1 C
H59 0.8265 0.3714 0.1072 0.093 Uiso calc R 1 H
C60 0.7194(3) 0.3991(2) 0.13186(11) 0.0553(13) Uani d G 1 C
H60 0.6968 0.4223 0.0984 0.066 Uiso calc R 1 H
C61 0.4718(2) 0.36481(19) 0.20387(11) 0.0431(11) Uani d G 1 C
C62 0.4983(2) 0.37570(19) 0.26240(11) 0.0509(13) Uani d G 1 C
H62 0.5666 0.4177 0.2839 0.061 Uiso calc R 1 H
C63 0.4250(3) 0.3251(2) 0.28944(10) 0.0598(14) Uani d G 1 C
H63 0.4432 0.3325 0.3294 0.072 Uiso calc R 1 H
C64 0.3251(3) 0.2636(2) 0.25795(15) 0.0676(16) Uani d G 1 C
H64 0.2750 0.2290 0.2764 0.081 Uiso calc R 1 H
C65 0.2986(2) 0.2527(2) 0.19942(14) 0.087(2) Uani d G 1 C
H65 0.2303 0.2107 0.1779 0.104 Uiso calc R 1 H
C66 0.3719(2) 0.3033(2) 0.17238(9) 0.0687(16) Uani d G 1 C
H66 0.3538 0.2959 0.1324 0.082 Uiso calc R 1 H
C67 0.6283(3) 0.55715(18) 0.19762(15) 0.0461(12) Uani d G 1 C
C68 0.7354(2) 0.6125(3) 0.21249(18) 0.0838(19) Uani d G 1 C
H68 0.7822 0.5879 0.2090 0.101 Uiso calc R 1 H
C69 0.7740(3) 0.7039(2) 0.2324(2) 0.123(3) Uani d G 1 C
H69 0.8472 0.7417 0.2426 0.147 Uiso calc R 1 H
C70 0.7055(5) 0.7398(2) 0.2375(2) 0.117(3) Uani d G 1 C
H70 0.7319 0.8023 0.2511 0.140 Uiso calc R 1 H
C71 0.5985(5) 0.6845(3) 0.2226(3) 0.165(5) Uani d G 1 C
H71 0.5517 0.7090 0.2260 0.198 Uiso calc R 1 H
C72 0.5599(3) 0.5931(3) 0.2027(2) 0.133(4) Uani d G 1 C
H72 0.4867 0.5553 0.1925 0.160 Uiso calc R 1 H
O7 0.2880(2) 0.3482(2) 0.02876(12) 0.0491(8) Uani d . 1 O
Si5 0.16705(9) 0.31985(9) 0.02485(5) 0.0422(3) Uani d . 1 Si
C73 0.1116(2) 0.20793(17) 0.05269(14) 0.0459(12) Uani d G 1 C
C74 0.0255(3) 0.1852(2) 0.07285(16) 0.0720(16) Uani d G 1 C
H74 -0.0027 0.2277 0.0746 0.086 Uiso calc R 1 H
C75 -0.0195(2) 0.1004(3) 0.09039(17) 0.0835(19) Uani d G 1 C
H75 -0.0784 0.0849 0.1042 0.100 Uiso calc R 1 H
C76 0.0216(3) 0.03828(19) 0.08778(17) 0.0803(18) Uani d G 1 C
H76 -0.0091 -0.0197 0.0998 0.096 Uiso calc R 1 H
C77 0.1078(3) 0.0610(2) 0.06762(17) 0.0795(17) Uani d G 1 C
H77 0.1359 0.0185 0.0658 0.095 Uiso calc R 1 H
C78 0.1528(2) 0.1458(2) 0.05007(15) 0.0619(14) Uani d G 1 C
H78 0.2116 0.1613 0.0363 0.074 Uiso calc R 1 H
C79 0.1574(3) 0.4100(2) 0.06724(14) 0.0500(12) Uani d G 1 C
C80 0.2331(3) 0.4506(3) 0.11861(16) 0.102(2) Uani d G 1 C
H80 0.2918 0.4371 0.1298 0.122 Uiso calc R 1 H
C81 0.2230(4) 0.5110(3) 0.15354(14) 0.134(3) Uani d G 1 C
H81 0.2747 0.5387 0.1887 0.161 Uiso calc R 1 H
C82 0.1371(4) 0.5308(3) 0.13710(18) 0.094(2) Uani d G 1 C
H82 0.1301 0.5720 0.1610 0.113 Uiso calc R 1 H
C83 0.0613(3) 0.4902(3) 0.0857(2) 0.0831(18) Uani d G 1 C
H83 0.0026 0.5037 0.0745 0.100 Uiso calc R 1 H
C84 0.0715(2) 0.4298(2) 0.05080(14) 0.0690(16) Uani d G 1 C
H84 0.0197 0.4021 0.0157 0.083 Uiso calc R 1 H
C85 0.0907(2) 0.3068(2) -0.05188(9) 0.0449(12) Uani d G 1 C
C86 0.0180(3) 0.22133(17) -0.08002(14) 0.0691(16) Uani d G 1 C
H86 0.0019 0.1700 -0.0600 0.083 Uiso calc R 1 H
C87 -0.0313(3) 0.2110(2) -0.13744(14) 0.0832(18) Uani d G 1 C
H87 -0.0810 0.1526 -0.1567 0.100 Uiso calc R 1 H
C88 -0.0077(3) 0.2862(3) -0.16673(10) 0.0712(16) Uani d G 1 C
H88 -0.0414 0.2791 -0.2060 0.085 Uiso calc R 1 H
C89 0.0650(3) 0.3716(2) -0.13859(12) 0.0603(14) Uani d G 1 C
H89 0.0811 0.4230 -0.1586 0.072 Uiso calc R 1 H
C90 0.1143(2) 0.38192(16) -0.08117(13) 0.0489(12) Uani d G 1 C
H90 0.1640 0.4403 -0.0619 0.059 Uiso calc R 1 H
O8 0.4399(2) 0.2780(2) 0.00787(13) 0.0516(8) Uani d . 1 O
Si6 0.45447(10) 0.18605(8) 0.00069(5) 0.0456(3) Uani d . 1 Si
C91 0.5942(2) 0.2182(3) 0.00177(16) 0.0602(14) Uani d G 1 C
C92 0.6445(4) 0.2911(2) -0.02508(16) 0.0801(18) Uani d G 1 C
H92 0.6089 0.3250 -0.0433 0.096 Uiso calc R 1 H
C93 0.7469(4) 0.3143(3) -0.0252(2) 0.106(3) Uani d G 1 C
H93 0.7813 0.3642 -0.0436 0.128 Uiso calc R 1 H
C94 0.7989(3) 0.2647(4) 0.0015(2) 0.139(4) Uani d G 1 C
H94 0.8689 0.2806 0.0014 0.166 Uiso calc R 1 H
C95 0.7486(4) 0.1918(4) 0.0284(2) 0.137(4) Uani d G 1 C
H95 0.7842 0.1579 0.0466 0.165 Uiso calc R 1 H
C96 0.6463(4) 0.1686(3) 0.02849(18) 0.097(2) Uani d G 1 C
H96 0.6119 0.1188 0.0468 0.117 Uiso calc R 1 H
C97 0.4239(3) 0.1169(2) 0.05896(12) 0.0512(13) Uani d G 1 C
C98 0.3469(3) 0.0278(2) 0.04844(11) 0.0707(16) Uani d G 1 C
H98 0.3074 0.0007 0.0108 0.085 Uiso calc R 1 H
C99 0.3277(3) -0.0217(2) 0.09303(16) 0.0866(19) Uani d G 1 C
H99 0.2750 -0.0826 0.0858 0.104 Uiso calc R 1 H
C100 0.3855(4) 0.0178(3) 0.14814(13) 0.098(2) Uani d G 1 C
H100 0.3724 -0.0160 0.1786 0.118 Uiso calc R 1 H
C101 0.4626(4) 0.1069(3) 0.15867(10) 0.180(5) Uani d G 1 C
H101 0.5021 0.1340 0.1963 0.216 Uiso calc R 1 H
C102 0.4818(4) 0.1565(2) 0.11408(14) 0.145(4) Uani d G 1 C
H102 0.5344 0.2174 0.1213 0.174 Uiso calc R 1 H
C103 0.3640(3) 0.1188(2) -0.06846(13) 0.0584(14) Uani d G 1 C
C104 0.2784(3) 0.1356(3) -0.09440(19) 0.086(2) Uani d G 1 C
H104 0.2670 0.1810 -0.0770 0.103 Uiso calc R 1 H
C105 0.2095(3) 0.0861(4) -0.14577(19) 0.127(3) Uani d G 1 C
H105 0.1510 0.0976 -0.1635 0.152 Uiso calc R 1 H
C106 0.2262(4) 0.0198(3) -0.17120(13) 0.147(5) Uani d G 1 C
H106 0.1791 -0.0140 -0.2063 0.176 Uiso calc R 1 H
C107 0.3118(5) 0.0029(3) -0.1453(2) 0.136(4) Uani d G 1 C
H107 0.3232 -0.0424 -0.1626 0.163 Uiso calc R 1 H
C108 0.3807(3) 0.0524(3) -0.09389(19) 0.087(2) Uani d G 1 C
H108 0.4391 0.0409 -0.0762 0.104 Uiso calc R 1 H
O9 0.5621(2) 0.47012(18) -0.01227(12) 0.0466(8) Uani d . 1 O
H9O 0.6080 0.4485 -0.0214 0.070 Uiso d . 1 H
O10 0.3424(3) 0.3690(2) -0.07450(12) 0.0606(9) Uani d . 1 O
H10A 0.3729 0.4016 -0.1002 0.103 Uiso d . 1 H
H10B 0.2733 0.3698 -0.0915 0.103 Uiso d . 1 H
C109 0.9759(5) 0.6742(4) 0.6573(2) 0.101(2) Uani d G 1 C
C110 1.0499(4) 0.7645(4) 0.6689(2) 0.101(2) Uani d G 1 C
H110 1.0980 0.7874 0.6474 0.121 Uiso calc R 1 H
C111 1.0536(4) 0.8214(3) 0.7120(3) 0.116(3) Uani d G 1 C
H111 1.1042 0.8831 0.7199 0.139 Uiso calc R 1 H
C112 0.9832(5) 0.7880(5) 0.7435(2) 0.128(3) Uani d G 1 C
H112 0.9857 0.8269 0.7729 0.154 Uiso calc R 1 H
C113 0.9092(4) 0.6977(5) 0.7319(3) 0.140(4) Uani d G 1 C
H113 0.8611 0.6749 0.7534 0.167 Uiso calc R 1 H
C114 0.9055(4) 0.6408(3) 0.6888(3) 0.116(3) Uani d G 1 C
H114 0.8550 0.5791 0.6808 0.139 Uiso calc R 1 H
C115 0.9734(10) 0.6133(7) 0.6133(4) 0.186(5) Uani d . 1 C
H11A 1.0096 0.6492 0.5874 0.280 Uiso calc R 1 H
H11B 0.9005 0.5737 0.5925 0.280 Uiso calc R 1 H
H11C 1.0084 0.5762 0.6305 0.280 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9650 0.5600 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Zr1 O1 . . 100.27(11) y
O3 Zr1 O2 . . 100.74(11) y
O1 Zr1 O2 . . 99.31(11) y
O3 Zr1 O4 . . 153.66(11) y
O1 Zr1 O4 . . 96.26(11) y
O2 Zr1 O4 . . 96.62(10) y
O3 Zr1 O4 . 2_676 88.58(10) y
O1 Zr1 O4 . 2_676 97.28(11) y
O2 Zr1 O4 . 2_676 159.15(10) y
O4 Zr1 O4 . 2_676 68.98(11) y
O3 Zr1 O5 . . 82.28(11) y
O1 Zr1 O5 . . 175.30(12) y
O2 Zr1 O5 . . 84.01(11) y
O4 Zr1 O5 . . 80.00(12) y
O4 Zr1 O5 2_676 . 78.78(11) y
O3 Zr1 Zr1 . 2_676 121.56(8) ?
O1 Zr1 Zr1 . 2_676 98.22(9) ?
O2 Zr1 Zr1 . 2_676 129.91(8) ?
O4 Zr1 Zr1 . 2_676 34.86(7) ?
O4 Zr1 Zr1 2_676 2_676 34.12(7) ?
O5 Zr1 Zr1 . 2_676 77.08(8) ?
Si1 O1 Zr1 . . 169.22(18) y
O1 Si1 C13 . . 108.28(14) ?
O1 Si1 C7 . . 111.54(15) ?
C13 Si1 C7 . . 108.61(15) ?
O1 Si1 C1 . . 109.24(15) ?
C13 Si1 C1 . . 109.09(14) ?
C7 Si1 C1 . . 110.02(14) ?
C2 C1 C6 . . 120.0 ?
C2 C1 Si1 . . 119.19(18) ?
C6 C1 Si1 . . 120.58(18) ?
C1 C2 C3 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
C8 C7 C12 . . 120.0 ?
C8 C7 Si1 . . 120.66(17) ?
C12 C7 Si1 . . 119.05(18) ?
C7 C8 C9 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C10 C9 C8 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C7 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C7 C12 H12 . . 120.0 ?
C14 C13 C18 . . 120.0 ?
C14 C13 Si1 . . 119.73(17) ?
C18 C13 Si1 . . 120.07(17) ?
C15 C14 C13 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C16 C15 C14 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C17 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C13 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C13 C18 H18 . . 120.0 ?
Si2 O2 Zr1 . . 159.77(16) y
O2 Si2 C25 . . 111.36(14) ?
O2 Si2 C31 . . 110.47(13) ?
C25 Si2 C31 . . 108.17(14) ?
O2 Si2 C19 . . 107.47(14) ?
C25 Si2 C19 . . 110.10(14) ?
C31 Si2 C19 . . 109.27(14) ?
C20 C19 C24 . . 120.0 ?
C20 C19 Si2 . . 118.88(17) ?
C24 C19 Si2 . . 120.86(17) ?
C19 C20 C21 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C22 C21 C20 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C21 C22 C23 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C19 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C19 C24 H24 . . 120.0 ?
C26 C25 C30 . . 120.0 ?
C26 C25 Si2 . . 119.09(19) ?
C30 C25 Si2 . . 120.83(19) ?
C25 C26 C27 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C28 C27 C26 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C27 C28 C29 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C28 C29 C30 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C29 C30 C25 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C25 C30 H30 . . 120.0 ?
C32 C31 C36 . . 120.0 ?
C32 C31 Si2 . . 120.57(15) ?
C36 C31 Si2 . . 119.37(15) ?
C33 C32 C31 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C34 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C35 C34 C33 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C34 C35 C36 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C35 C36 C31 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
Si3 O3 Zr1 . . 158.70(17) y
O3 Si3 C49 . . 107.00(14) ?
O3 Si3 C37 . . 110.19(13) ?
C49 Si3 C37 . . 110.91(14) ?
O3 Si3 C43 . . 108.20(14) ?
C49 Si3 C43 . . 110.94(13) ?
C37 Si3 C43 . . 109.54(13) ?
C38 C37 C42 . . 120.0 ?
C38 C37 Si3 . . 119.78(15) ?
C42 C37 Si3 . . 120.15(15) ?
C37 C38 C39 . . 120.0 ?
C37 C38 H38 . . 120.0 ?
C39 C38 H38 . . 120.0 ?
C38 C39 C40 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C40 C39 H39 . . 120.0 ?
C41 C40 C39 . . 120.0 ?
C41 C40 H40 . . 120.0 ?
C39 C40 H40 . . 120.0 ?
C40 C41 C42 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C41 C42 C37 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C37 C42 H42 . . 120.0 ?
C44 C43 C48 . . 120.0 ?
C44 C43 Si3 . . 119.81(15) ?
C48 C43 Si3 . . 119.59(15) ?
C43 C44 C45 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C46 C45 C44 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C45 C46 C47 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C48 C47 C46 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C47 C48 C43 . . 120.0 ?
C47 C48 H48 . . 120.0 ?
C43 C48 H48 . . 120.0 ?
C50 C49 C54 . . 120.0 ?
C50 C49 Si3 . . 122.20(17) ?
C54 C49 Si3 . . 117.80(17) ?
C51 C50 C49 . . 120.0 ?
C51 C50 H50 . . 120.0 ?
C49 C50 H50 . . 120.0 ?
C50 C51 C52 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C52 C51 H51 . . 120.0 ?
C53 C52 C51 . . 120.0 ?
C53 C52 H52 . . 120.0 ?
C51 C52 H52 . . 120.0 ?
C52 C53 C54 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C53 C54 C49 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C49 C54 H54 . . 120.0 ?
Zr1 O4 Zr1 . 2_676 111.02(11) y
Zr1 O4 H4O . . 124.5 ?
Zr1 O4 H4O 2_676 . 124.5 ?
Zr1 O5 H5A . . 120.4 ?
Zr1 O5 H5B . . 113.1 ?
H5A O5 H5B . . 98.5 ?
O8 Zr2 O6 . . 99.13(13) y
O8 Zr2 O7 . . 102.30(13) y
O6 Zr2 O7 . . 100.24(12) y
O8 Zr2 O9 . . 92.52(12) y
O6 Zr2 O9 . . 95.46(11) y
O7 Zr2 O9 . . 156.30(11) y
O8 Zr2 O9 . 2_665 161.33(12) y
O6 Zr2 O9 . 2_665 92.19(12) y
O7 Zr2 O9 . 2_665 90.12(12) y
O9 Zr2 O9 . 2_665 71.54(13) y
O8 Zr2 O10 . . 86.43(12) y
O6 Zr2 O10 . . 172.72(12) y
O7 Zr2 O10 . . 83.02(12) y
O9 Zr2 O10 . . 79.52(11) y
O9 Zr2 O10 2_665 . 81.26(11) y
O8 Zr2 Zr2 . 2_665 127.81(9) ?
O6 Zr2 Zr2 . 2_665 94.71(9) ?
O7 Zr2 Zr2 . 2_665 124.29(9) ?
O9 Zr2 Zr2 . 2_665 35.93(8) ?
O9 Zr2 Zr2 2_665 2_665 35.61(8) ?
O10 Zr2 Zr2 . 2_665 78.13(9) ?
Si4 O6 Zr2 . . 168.6(2) y
O6 Si4 C55 . . 109.00(15) ?
O6 Si4 C61 . . 109.96(15) ?
C55 Si4 C61 . . 110.98(15) ?
O6 Si4 C67 . . 107.60(17) ?
C55 Si4 C67 . . 110.33(16) ?
C61 Si4 C67 . . 108.90(16) ?
C56 C55 C60 . . 120.0 ?
C56 C55 Si4 . . 120.56(19) ?
C60 C55 Si4 . . 119.44(19) ?
C57 C56 C55 . . 120.0 ?
C57 C56 H56 . . 120.0 ?
C55 C56 H56 . . 120.0 ?
C56 C57 C58 . . 120.0 ?
C56 C57 H57 . . 120.0 ?
C58 C57 H57 . . 120.0 ?
C59 C58 C57 . . 120.0 ?
C59 C58 H58 . . 120.0 ?
C57 C58 H58 . . 120.0 ?
C58 C59 C60 . . 120.0 ?
C58 C59 H59 . . 120.0 ?
C60 C59 H59 . . 120.0 ?
C59 C60 C55 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
C55 C60 H60 . . 120.0 ?
C62 C61 C66 . . 120.0 ?
C62 C61 Si4 . . 120.00(17) ?
C66 C61 Si4 . . 120.00(17) ?
C63 C62 C61 . . 120.0 ?
C63 C62 H62 . . 120.0 ?
C61 C62 H62 . . 120.0 ?
C62 C63 C64 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C64 C63 H63 . . 120.0 ?
C65 C64 C63 . . 120.0 ?
C65 C64 H64 . . 120.0 ?
C63 C64 H64 . . 120.0 ?
C64 C65 C66 . . 120.0 ?
C64 C65 H65 . . 120.0 ?
C66 C65 H65 . . 120.0 ?
C65 C66 C61 . . 120.0 ?
C65 C66 H66 . . 120.0 ?
C61 C66 H66 . . 120.0 ?
C68 C67 C72 . . 120.0 ?
C68 C67 Si4 . . 122.4(2) ?
C72 C67 Si4 . . 117.6(2) ?
C69 C68 C67 . . 120.0 ?
C69 C68 H68 . . 120.0 ?
C67 C68 H68 . . 120.0 ?
C70 C69 C68 . . 120.0 ?
C70 C69 H69 . . 120.0 ?
C68 C69 H69 . . 120.0 ?
C69 C70 C71 . . 120.0 ?
C69 C70 H70 . . 120.0 ?
C71 C70 H70 . . 120.0 ?
C72 C71 C70 . . 120.0 ?
C72 C71 H71 . . 120.0 ?
C70 C71 H71 . . 120.0 ?
C71 C72 C67 . . 120.0 ?
C71 C72 H72 . . 120.0 ?
C67 C72 H72 . . 120.0 ?
Si5 O7 Zr2 . . 170.06(19) y
O7 Si5 C73 . . 109.55(16) ?
O7 Si5 C79 . . 109.75(17) ?
C73 Si5 C79 . . 109.86(16) ?
O7 Si5 C85 . . 108.64(15) ?
C73 Si5 C85 . . 108.79(15) ?
C79 Si5 C85 . . 110.22(16) ?
C74 C73 C78 . . 120.0 ?
C74 C73 Si5 . . 119.85(19) ?
C78 C73 Si5 . . 120.04(19) ?
C73 C74 C75 . . 120.0 ?
C73 C74 H74 . . 120.0 ?
C75 C74 H74 . . 120.0 ?
C76 C75 C74 . . 120.0 ?
C76 C75 H75 . . 120.0 ?
C74 C75 H75 . . 120.0 ?
C75 C76 C77 . . 120.0 ?
C75 C76 H76 . . 120.0 ?
C77 C76 H76 . . 120.0 ?
C76 C77 C78 . . 120.0 ?
C76 C77 H77 . . 120.0 ?
C78 C77 H77 . . 120.0 ?
C77 C78 C73 . . 120.0 ?
C77 C78 H78 . . 120.0 ?
C73 C78 H78 . . 120.0 ?
C80 C79 C84 . . 120.0 ?
C80 C79 Si5 . . 118.4(2) ?
C84 C79 Si5 . . 121.3(2) ?
C79 C80 C81 . . 120.0 ?
C79 C80 H80 . . 120.0 ?
C81 C80 H80 . . 120.0 ?
C82 C81 C80 . . 120.0 ?
C82 C81 H81 . . 120.0 ?
C80 C81 H81 . . 120.0 ?
C83 C82 C81 . . 120.0 ?
C83 C82 H82 . . 120.0 ?
C81 C82 H82 . . 120.0 ?
C82 C83 C84 . . 120.0 ?
C82 C83 H83 . . 120.0 ?
C84 C83 H83 . . 120.0 ?
C83 C84 C79 . . 120.0 ?
C83 C84 H84 . . 120.0 ?
C79 C84 H84 . . 120.0 ?
C86 C85 C90 . . 120.0 ?
C86 C85 Si5 . . 120.24(18) ?
C90 C85 Si5 . . 119.54(18) ?
C85 C86 C87 . . 120.0 ?
C85 C86 H86 . . 120.0 ?
C87 C86 H86 . . 120.0 ?
C88 C87 C86 . . 120.0 ?
C88 C87 H87 . . 120.0 ?
C86 C87 H87 . . 120.0 ?
C87 C88 C89 . . 120.0 ?
C87 C88 H88 . . 120.0 ?
C89 C88 H88 . . 120.0 ?
C88 C89 C90 . . 120.0 ?
C88 C89 H89 . . 120.0 ?
C90 C89 H89 . . 120.0 ?
C89 C90 C85 . . 120.0 ?
C89 C90 H90 . . 120.0 ?
C85 C90 H90 . . 120.0 ?
Si6 O8 Zr2 . . 176.1(2) y
O8 Si6 C103 . . 108.62(18) ?
O8 Si6 C97 . . 110.57(17) ?
C103 Si6 C97 . . 109.62(16) ?
O8 Si6 C91 . . 108.74(17) ?
C103 Si6 C91 . . 109.54(17) ?
C97 Si6 C91 . . 109.73(19) ?
C92 C91 C96 . . 120.0 ?
C92 C91 Si6 . . 119.7(3) ?
C96 C91 Si6 . . 120.3(3) ?
C93 C92 C91 . . 120.0 ?
C93 C92 H92 . . 120.0 ?
C91 C92 H92 . . 120.0 ?
C92 C93 C94 . . 120.0 ?
C92 C93 H93 . . 120.0 ?
C94 C93 H93 . . 120.0 ?
C95 C94 C93 . . 120.0 ?
C95 C94 H94 . . 120.0 ?
C93 C94 H94 . . 120.0 ?
C94 C95 C96 . . 120.0 ?
C94 C95 H95 . . 120.0 ?
C96 C95 H95 . . 120.0 ?
C95 C96 C91 . . 120.0 ?
C95 C96 H96 . . 120.0 ?
C91 C96 H96 . . 120.0 ?
C98 C97 C102 . . 120.0 ?
C98 C97 Si6 . . 121.86(19) ?
C102 C97 Si6 . . 118.13(19) ?
C99 C98 C97 . . 120.0 ?
C99 C98 H98 . . 120.0 ?
C97 C98 H98 . . 120.0 ?
C98 C99 C100 . . 120.0 ?
C98 C99 H99 . . 120.0 ?
C100 C99 H99 . . 120.0 ?
C101 C100 C99 . . 120.0 ?
C101 C100 H100 . . 120.0 ?
C99 C100 H100 . . 120.0 ?
C102 C101 C100 . . 120.0 ?
C102 C101 H101 . . 120.0 ?
C100 C101 H101 . . 120.0 ?
C101 C102 C97 . . 120.0 ?
C101 C102 H102 . . 120.0 ?
C97 C102 H102 . . 120.0 ?
C104 C103 C108 . . 120.0 ?
C104 C103 Si6 . . 118.9(3) ?
C108 C103 Si6 . . 121.1(3) ?
C105 C104 C103 . . 120.0 ?
C105 C104 H104 . . 120.0 ?
C103 C104 H104 . . 120.0 ?
C104 C105 C106 . . 120.0 ?
C104 C105 H105 . . 120.0 ?
C106 C105 H105 . . 120.0 ?
C107 C106 C105 . . 120.0 ?
C107 C106 H106 . . 120.0 ?
C105 C106 H106 . . 120.0 ?
C108 C107 C106 . . 120.0 ?
C108 C107 H107 . . 120.0 ?
C106 C107 H107 . . 120.0 ?
C107 C108 C103 . . 120.0 ?
C107 C108 H108 . . 120.0 ?
C103 C108 H108 . . 120.0 ?
Zr2 O9 Zr2 . 2_665 108.46(13) y
Zr2 O9 H9O . . 125.8 ?
Zr2 O9 H9O 2_665 . 125.8 ?
Zr2 O10 H10A . . 123.0 ?
Zr2 O10 H10B . . 126.3 ?
H10A O10 H10B . . 94.8 ?
C110 C109 C114 . . 120.0 ?
C110 C109 C115 . . 120.4(7) ?
C114 C109 C115 . . 119.6(7) ?
C109 C110 C111 . . 120.0 ?
C109 C110 H110 . . 120.0 ?
C111 C110 H110 . . 120.0 ?
C112 C111 C110 . . 120.0 ?
C112 C111 H111 . . 120.0 ?
C110 C111 H111 . . 120.0 ?
C111 C112 C113 . . 120.0 ?
C111 C112 H112 . . 120.0 ?
C113 C112 H112 . . 120.0 ?
C114 C113 C112 . . 120.0 ?
C114 C113 H113 . . 120.0 ?
C112 C113 H113 . . 120.0 ?
C113 C114 C109 . . 120.0 ?
C113 C114 H114 . . 120.0 ?
C109 C114 H114 . . 120.0 ?
C109 C115 H11A . . 109.5 ?
C109 C115 H11B . . 109.5 ?
H11A C115 H11B . . 109.5 ?
C109 C115 H11C . . 109.5 ?
H11A C115 H11C . . 109.5 ?
H11B C115 H11C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O3 . 1.967(3) y
Zr1 O1 . 1.970(3) y
Zr1 O2 . 1.974(3) y
Zr1 O4 . 2.133(3) y
Zr1 O4 2_676 2.174(3) y
Zr1 O5 . 2.329(3) y
Zr1 Zr1 2_676 3.5506(11) ?
O1 Si1 . 1.617(3) y
Si1 C13 . 1.879(2) ?
Si1 C7 . 1.879(3) ?
Si1 C1 . 1.886(2) ?
C1 C2 . 1.3900 ?
C1 C6 . 1.3900 ?
C2 C3 . 1.3900 ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3900 ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3900 ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3900 ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.3900 ?
C7 C12 . 1.3900 ?
C8 C9 . 1.3900 ?
C8 H8 . 0.9500 ?
C9 C10 . 1.3900 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.3900 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3900 ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.3900 ?
C13 C18 . 1.3900 ?
C14 C15 . 1.3900 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3900 ?
C15 H15 . 0.9500 ?
C16 C17 . 1.3900 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.3900 ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
O2 Si2 . 1.621(3) y
Si2 C25 . 1.881(2) ?
Si2 C31 . 1.883(2) ?
Si2 C19 . 1.895(2) ?
C19 C20 . 1.3900 ?
C19 C24 . 1.3900 ?
C20 C21 . 1.3900 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.3900 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.3900 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.3900 ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.3900 ?
C25 C30 . 1.3900 ?
C26 C27 . 1.3900 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.3900 ?
C27 H27 . 0.9500 ?
C28 C29 . 1.3900 ?
C28 H28 . 0.9500 ?
C29 C30 . 1.3900 ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.3900 ?
C31 C36 . 1.3900 ?
C32 C33 . 1.3900 ?
C32 H32 . 0.9500 ?
C33 C34 . 1.3900 ?
C33 H33 . 0.9500 ?
C34 C35 . 1.3900 ?
C34 H34 . 0.9500 ?
C35 C36 . 1.3900 ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
O3 Si3 . 1.618(3) y
Si3 C49 . 1.873(2) ?
Si3 C37 . 1.885(2) ?
Si3 C43 . 1.889(2) ?
C37 C38 . 1.3900 ?
C37 C42 . 1.3900 ?
C38 C39 . 1.3900 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.3900 ?
C39 H39 . 0.9500 ?
C40 C41 . 1.3900 ?
C40 H40 . 0.9500 ?
C41 C42 . 1.3900 ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C44 . 1.3900 ?
C43 C48 . 1.3900 ?
C44 C45 . 1.3900 ?
C44 H44 . 0.9500 ?
C45 C46 . 1.3900 ?
C45 H45 . 0.9500 ?
C46 C47 . 1.3900 ?
C46 H46 . 0.9500 ?
C47 C48 . 1.3900 ?
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
C49 C50 . 1.3900 ?
C49 C54 . 1.3900 ?
C50 C51 . 1.3900 ?
C50 H50 . 0.9500 ?
C51 C52 . 1.3900 ?
C51 H51 . 0.9500 ?
C52 C53 . 1.3900 ?
C52 H52 . 0.9500 ?
C53 C54 . 1.3900 ?
C53 H53 . 0.9500 ?
C54 H54 . 0.9500 ?
O4 Zr1 2_676 2.174(3) ?
O4 H4O . 0.9314 ?
O5 H5A . 0.9872 ?
O5 H5B . 0.9486 ?
Zr2 O8 . 1.954(3) y
Zr2 O6 . 1.958(3) y
Zr2 O7 . 1.964(3) y
Zr2 O9 . 2.210(3) y
Zr2 O9 2_665 2.227(3) y
Zr2 O10 . 2.328(3) y
Zr2 Zr2 2_665 3.5999(11) ?
O6 Si4 . 1.621(3) y
Si4 C55 . 1.875(3) ?
Si4 C61 . 1.877(2) ?
Si4 C67 . 1.877(3) ?
C55 C56 . 1.3900 ?
C55 C60 . 1.3900 ?
C56 C57 . 1.3900 ?
C56 H56 . 0.9500 ?
C57 C58 . 1.3900 ?
C57 H57 . 0.9500 ?
C58 C59 . 1.3900 ?
C58 H58 . 0.9500 ?
C59 C60 . 1.3900 ?
C59 H59 . 0.9500 ?
C60 H60 . 0.9500 ?
C61 C62 . 1.3900 ?
C61 C66 . 1.3900 ?
C62 C63 . 1.3900 ?
C62 H62 . 0.9500 ?
C63 C64 . 1.3900 ?
C63 H63 . 0.9500 ?
C64 C65 . 1.3900 ?
C64 H64 . 0.9500 ?
C65 C66 . 1.3900 ?
C65 H65 . 0.9500 ?
C66 H66 . 0.9500 ?
C67 C68 . 1.3900 ?
C67 C72 . 1.3900 ?
C68 C69 . 1.3900 ?
C68 H68 . 0.9500 ?
C69 C70 . 1.3900 ?
C69 H69 . 0.9500 ?
C70 C71 . 1.3900 ?
C70 H70 . 0.9500 ?
C71 C72 . 1.3900 ?
C71 H71 . 0.9500 ?
C72 H72 . 0.9500 ?
O7 Si5 . 1.613(3) y
Si5 C73 . 1.880(3) ?
Si5 C79 . 1.882(3) ?
Si5 C85 . 1.896(2) ?
C73 C74 . 1.3900 ?
C73 C78 . 1.3900 ?
C74 C75 . 1.3900 ?
C74 H74 . 0.9500 ?
C75 C76 . 1.3900 ?
C75 H75 . 0.9500 ?
C76 C77 . 1.3900 ?
C76 H76 . 0.9500 ?
C77 C78 . 1.3900 ?
C77 H77 . 0.9500 ?
C78 H78 . 0.9500 ?
C79 C80 . 1.3900 ?
C79 C84 . 1.3900 ?
C80 C81 . 1.3900 ?
C80 H80 . 0.9500 ?
C81 C82 . 1.3900 ?
C81 H81 . 0.9500 ?
C82 C83 . 1.3900 ?
C82 H82 . 0.9500 ?
C83 C84 . 1.3900 ?
C83 H83 . 0.9500 ?
C84 H84 . 0.9500 ?
C85 C86 . 1.3900 ?
C85 C90 . 1.3900 ?
C86 C87 . 1.3900 ?
C86 H86 . 0.9500 ?
C87 C88 . 1.3900 ?
C87 H87 . 0.9500 ?
C88 C89 . 1.3900 ?
C88 H88 . 0.9500 ?
C89 C90 . 1.3900 ?
C89 H89 . 0.9500 ?
C90 H90 . 0.9500 ?
O8 Si6 . 1.617(3) y
Si6 C103 . 1.866(3) ?
Si6 C97 . 1.868(3) ?
Si6 C91 . 1.887(3) ?
C91 C92 . 1.3900 ?
C91 C96 . 1.3900 ?
C92 C93 . 1.3900 ?
C92 H92 . 0.9500 ?
C93 C94 . 1.3900 ?
C93 H93 . 0.9500 ?
C94 C95 . 1.3900 ?
C94 H94 . 0.9500 ?
C95 C96 . 1.3900 ?
C95 H95 . 0.9500 ?
C96 H96 . 0.9500 ?
C97 C98 . 1.3900 ?
C97 C102 . 1.3900 ?
C98 C99 . 1.3900 ?
C98 H98 . 0.9500 ?
C99 C100 . 1.3900 ?
C99 H99 . 0.9500 ?
C100 C101 . 1.3900 ?
C100 H100 . 0.9500 ?
C101 C102 . 1.3900 ?
C101 H101 . 0.9500 ?
C102 H102 . 0.9500 ?
C103 C104 . 1.3900 ?
C103 C108 . 1.3900 ?
C104 C105 . 1.3900 ?
C104 H104 . 0.9500 ?
C105 C106 . 1.3900 ?
C105 H105 . 0.9500 ?
C106 C107 . 1.3900 ?
C106 H106 . 0.9500 ?
C107 C108 . 1.3900 ?
C107 H107 . 0.9500 ?
C108 H108 . 0.9500 ?
O9 Zr2 2_665 2.227(3) ?
O9 H9O . 0.9532 ?
O10 H10A . 0.9178 ?
O10 H10B . 0.9971 ?
C109 C110 . 1.3900 ?
C109 C114 . 1.3900 ?
C109 C115 . 1.457(11) ?
C110 C111 . 1.3900 ?
C110 H110 . 0.9500 ?
C111 C112 . 1.3900 ?
C111 H111 . 0.9500 ?
C112 C113 . 1.3900 ?
C112 H112 . 0.9500 ?
C113 C114 . 1.3900 ?
C113 H113 . 0.9500 ?
C114 H114 . 0.9500 ?
C115 H11A . 0.9800 ?
C115 H11B . 0.9800 ?
C115 H11C . 0.9800 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308941
