#------------------------------------------------------------------------------
#$Date: 2020-10-21 08:09:52 +0300 (Wed, 21 Oct 2020) $
#$Revision: 258515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243634.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_2243634
loop_
_publ_author_name
'Burlakov, Vladimir V.'
'Bogdanov, Vyacheslav S.'
'Arndt, Perdita'
'Spannenberg, Anke'
'Rosenthal, Uwe'
'Beweries, Torsten'
'Shur, Vladimir B.'
_publ_section_title
;
 Synthesis and crystallographic characterization of
 [2,2-bis(η⁵-pentamethylcyclopentadienyl)-3,4-bis(trimethylsilyl)-2-zirconafuran-5-one-κO⁵]triisobutylaluminium
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              566
_journal_page_last               568
_journal_paper_doi               10.1107/S2056989018004759
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Al Zr (C10 H15)2 (C4 H9)3 (C9 H18 O2 Si2)]'
_chemical_formula_moiety         'C41 H75 Al O2 Si2 Zr'
_chemical_formula_sum            'C41 H75 Al O2 Si2 Zr'
_chemical_formula_weight         774.39
_chemical_name_systematic
'[2,2-Bis(η⁵-pentamethylcyclopentadienyl)-3,4-bis(trimethylsilyl)-2-zirconafuran-5-one-κO⁵]triisobutylaluminium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.0206(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5404(2)
_cell_length_b                   16.5073(3)
_cell_length_c                   22.9519(4)
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.28
_cell_volume                     4355.58(13)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            97067
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.522
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         10803
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+2.1095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                9409
_reflns_number_total             10803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cq2023sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243634
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.31511(3) 0.78416(2) -0.06571(2) 0.01847(8) Uani d 1 . .
C C1 0.07740(11) 0.70811(8) 0.11621(6) 0.0180(2) Uani d 1 . .
C C2 0.07292(11) 0.72120(8) 0.05721(6) 0.0180(2) Uani d 1 . .
C C3 0.18627(11) 0.74781(8) 0.03551(5) 0.0170(2) Uani d 1 . .
C C4 -0.02054(18) 0.67250(11) 0.23547(7) 0.0410(4) Uani d 1 . .
H H4A -0.0456 0.7228 0.2532 0.061 Uiso calc 1 . .
H H4B 0.0635 0.6657 0.2444 0.061 Uiso calc 1 . .
H H4C -0.0614 0.6265 0.2513 0.061 Uiso calc 1 . .
C C5 -0.17679(13) 0.75327(11) 0.14051(8) 0.0376(4) Uani d 1 . .
H H5A -0.2495 0.7248 0.1283 0.056 Uiso calc 1 . .
H H5B -0.1582 0.7909 0.1097 0.056 Uiso calc 1 . .
H H5C -0.1858 0.7835 0.1766 0.056 Uiso calc 1 . .
C C6 -0.10857(15) 0.57277(10) 0.13180(8) 0.0365(4) Uani d 1 . .
H H6A -0.0856 0.5343 0.1632 0.055 Uiso calc 1 . .
H H6B -0.0743 0.5563 0.0961 0.055 Uiso calc 1 . .
H H6C -0.1935 0.5734 0.1246 0.055 Uiso calc 1 . .
C C7 -0.19217(14) 0.67444(12) 0.00642(8) 0.0399(4) Uani d 1 . .
H H7A -0.2274 0.7157 0.0300 0.060 Uiso calc 1 . .
H H7B -0.1882 0.6228 0.0276 0.060 Uiso calc 1 . .
H H7C -0.2395 0.6678 -0.0309 0.060 Uiso calc 1 . .
C C8 -0.06282(15) 0.80310(12) -0.05034(8) 0.0401(4) Uani d 1 . .
H H8A 0.0047 0.8125 -0.0726 0.060 Uiso calc 1 . .
H H8B -0.0710 0.8484 -0.0234 0.060 Uiso calc 1 . .
H H8C -0.1331 0.7989 -0.0774 0.060 Uiso calc 1 . .
C C9 0.01225(16) 0.62376(12) -0.05374(8) 0.0412(4) Uani d 1 . .
H H9A -0.0447 0.6135 -0.0871 0.062 Uiso calc 1 . .
H H9B 0.0232 0.5744 -0.0302 0.062 Uiso calc 1 . .
H H9C 0.0866 0.6398 -0.0679 0.062 Uiso calc 1 . .
C C10 0.43851(12) 0.84505(9) -0.01800(6) 0.0227(3) Uani d 1 . .
H H10A 0.4138 0.9024 -0.0165 0.027 Uiso calc 0.731(3) A 1
H H10B 0.4424 0.8238 0.0225 0.027 Uiso calc 0.731(3) A 1
H H10C 0.3991 0.8872 0.0038 0.027 Uiso calc 0.269(3) A 2
H H10D 0.4749 0.8069 0.0114 0.027 Uiso calc 0.269(3) A 2
C C14 0.36565(14) 0.67117(9) -0.08337(6) 0.0280(3) Uani d 1 . .
H H14A 0.4402 0.6615 -0.0596 0.034 Uiso calc 1 . .
H H14B 0.3079 0.6338 -0.0685 0.034 Uiso calc 1 . .
C C15 0.38273(13) 0.64510(9) -0.14575(6) 0.0258(3) Uani d 1 . .
H H15 0.4333 0.6862 -0.1630 0.031 Uiso calc 1 . .
C C16 0.44275(17) 0.56268(10) -0.14793(8) 0.0404(4) Uani d 1 . .
H H16A 0.5201 0.5657 -0.1267 0.061 Uiso calc 1 . .
H H16B 0.4505 0.5478 -0.1888 0.061 Uiso calc 1 . .
H H16C 0.3962 0.5217 -0.1297 0.061 Uiso calc 1 . .
C C17 0.26749(17) 0.64230(11) -0.18318(8) 0.0434(4) Uani d 1 . .
H H17A 0.2164 0.6022 -0.1671 0.065 Uiso calc 1 . .
H H17B 0.2812 0.6271 -0.2233 0.065 Uiso calc 1 . .
H H17C 0.2305 0.6958 -0.1833 0.065 Uiso calc 1 . .
C C18 0.24126(12) 0.84926(8) -0.13239(6) 0.0229(3) Uani d 1 . .
H H18A 0.2814 0.8363 -0.1676 0.028 Uiso calc 1 . .
H H18B 0.1595 0.8313 -0.1400 0.028 Uiso calc 1 . .
C C19 0.24145(13) 0.94209(9) -0.12488(6) 0.0266(3) Uani d 1 . .
H H19 0.3200 0.9581 -0.1066 0.032 Uiso calc 1 . .
C C20 0.22088(16) 0.98725(10) -0.18296(8) 0.0378(4) Uani d 1 . .
H H20A 0.1437 0.9735 -0.2016 0.057 Uiso calc 1 . .
H H20B 0.2804 0.9714 -0.2087 0.057 Uiso calc 1 . .
H H20C 0.2254 1.0458 -0.1758 0.057 Uiso calc 1 . .
C C21 0.15199(15) 0.96891(10) -0.08371(7) 0.0347(3) Uani d 1 . .
H H21A 0.1553 1.0279 -0.0791 0.052 Uiso calc 1 . .
H H21B 0.1691 0.9430 -0.0455 0.052 Uiso calc 1 . .
H H21C 0.0740 0.9530 -0.1001 0.052 Uiso calc 1 . .
C C22 0.30471(14) 0.58593(9) 0.12621(7) 0.0289(3) Uani d 1 . .
C C23 0.27096(13) 0.57747(9) 0.18382(8) 0.0302(3) Uani d 1 . .
C C24 0.35679(13) 0.61435(9) 0.22298(6) 0.0247(3) Uani d 1 . .
C C25 0.44621(12) 0.64332(8) 0.18925(6) 0.0216(3) Uani d 1 . .
C C26 0.41274(13) 0.62635(9) 0.12985(6) 0.0244(3) Uani d 1 . .
C C27 0.24605(18) 0.54962(11) 0.07126(9) 0.0462(5) Uani d 1 . .
H H27A 0.2520 0.5872 0.0386 0.069 Uiso calc 1 . .
H H27B 0.1639 0.5396 0.0765 0.069 Uiso calc 1 . .
H H27C 0.2840 0.4984 0.0628 0.069 Uiso calc 1 . .
C C28 0.17516(17) 0.52383(11) 0.20124(11) 0.0537(6) Uani d 1 . .
H H28A 0.2047 0.4686 0.2074 0.081 Uiso calc 1 . .
H H28B 0.1113 0.5237 0.1702 0.081 Uiso calc 1 . .
H H28C 0.1468 0.5442 0.2375 0.081 Uiso calc 1 . .
C C29 0.36174(17) 0.60883(11) 0.28868(7) 0.0394(4) Uani d 1 . .
H H29A 0.2874 0.6267 0.3019 0.059 Uiso calc 1 . .
H H29B 0.4244 0.6436 0.3060 0.059 Uiso calc 1 . .
H H29C 0.3767 0.5526 0.3009 0.059 Uiso calc 1 . .
C C30 0.56634(13) 0.67020(10) 0.21131(7) 0.0319(3) Uani d 1 . .
H H30A 0.6228 0.6288 0.2022 0.048 Uiso calc 1 . .
H H30B 0.5700 0.6781 0.2537 0.048 Uiso calc 1 . .
H H30C 0.5846 0.7213 0.1924 0.048 Uiso calc 1 . .
C C31 0.48657(15) 0.64314(11) 0.08034(7) 0.0373(4) Uani d 1 . .
H H31A 0.5489 0.6028 0.0806 0.056 Uiso calc 1 . .
H H31B 0.5206 0.6974 0.0850 0.056 Uiso calc 1 . .
H H31C 0.4383 0.6402 0.0431 0.056 Uiso calc 1 . .
C C32 0.24716(12) 0.88143(8) 0.15538(6) 0.0211(3) Uani d 1 . .
C C33 0.17173(12) 0.85625(8) 0.19759(6) 0.0207(3) Uani d 1 . .
C C34 0.24156(12) 0.82389(8) 0.24646(6) 0.0211(3) Uani d 1 . .
C C35 0.35968(12) 0.83082(8) 0.23447(6) 0.0213(3) Uani d 1 . .
C C36 0.36309(12) 0.86491(8) 0.17777(6) 0.0218(3) Uani d 1 . .
C C37 0.20965(15) 0.92403(9) 0.09909(6) 0.0298(3) Uani d 1 . .
H H37A 0.2009 0.9821 0.1066 0.045 Uiso calc 1 . .
H H37B 0.1351 0.9018 0.0826 0.045 Uiso calc 1 . .
H H37C 0.2685 0.9161 0.0713 0.045 Uiso calc 1 . .
C C38 0.04497(13) 0.87667(9) 0.19567(7) 0.0299(3) Uani d 1 . .
H H38A 0.0359 0.9324 0.2094 0.045 Uiso calc 1 . .
H H38B 0.0064 0.8393 0.2210 0.045 Uiso calc 1 . .
H H38C 0.0097 0.8717 0.1554 0.045 Uiso calc 1 . .
C C39 0.20212(14) 0.80374(10) 0.30555(6) 0.0303(3) Uani d 1 . .
H H39A 0.2394 0.7534 0.3200 0.045 Uiso calc 1 . .
H H39B 0.1174 0.7969 0.3022 0.045 Uiso calc 1 . .
H H39C 0.2238 0.8479 0.3329 0.045 Uiso calc 1 . .
C C40 0.46210(14) 0.82334(10) 0.27918(7) 0.0319(3) Uani d 1 . .
H H40A 0.5334 0.8174 0.2593 0.048 Uiso calc 1 . .
H H40B 0.4521 0.7757 0.3037 0.048 Uiso calc 1 . .
H H40C 0.4677 0.8720 0.3037 0.048 Uiso calc 1 . .
C C41 0.47167(14) 0.88740(10) 0.14958(7) 0.0329(3) Uani d 1 . .
H H41A 0.4536 0.8921 0.1072 0.049 Uiso calc 1 . .
H H41B 0.5308 0.8454 0.1579 0.049 Uiso calc 1 . .
H H41C 0.5012 0.9393 0.1653 0.049 Uiso calc 1 . .
O O1 0.27625(8) 0.75358(6) 0.07220(4) 0.01799(18) Uani d 1 . .
O O2 0.19180(8) 0.76400(6) -0.01785(4) 0.02080(19) Uani d 1 . .
Si Si1 -0.05531(3) 0.67729(2) 0.15391(2) 0.02370(8) Uani d 1 . .
Si Si2 -0.04190(3) 0.70704(3) -0.00788(2) 0.02353(8) Uani d 1 . .
Zr Zr1 0.26628(2) 0.72870(2) 0.16087(2) 0.01563(4) Uani d 1 . .
C C11A 0.56192(17) 0.84307(13) -0.03814(9) 0.0264(4) Uani d 0.731(3) A 1
H H11A 0.5889 0.7855 -0.0374 0.032 Uiso calc 0.731(3) A 1
C C12A 0.6450(4) 0.8917(3) 0.00443(16) 0.0431(6) Uani d 0.731(3) A 1
H H12A 0.6416 0.8706 0.0442 0.065 Uiso calc 0.731(3) A 1
H H12B 0.7246 0.8867 -0.0070 0.065 Uiso calc 0.731(3) A 1
H H12C 0.6219 0.9488 0.0033 0.065 Uiso calc 0.731(3) A 1
C C13A 0.5658(2) 0.8747(2) -0.10002(11) 0.0431(6) Uani d 0.731(3) A 1
H H13A 0.5123 0.8432 -0.1267 0.065 Uiso calc 0.731(3) A 1
H H13B 0.5424 0.9318 -0.1015 0.065 Uiso calc 0.731(3) A 1
H H13C 0.6450 0.8697 -0.1118 0.065 Uiso calc 0.731(3) A 1
C C11B 0.5373(5) 0.8867(4) -0.0468(2) 0.0264(4) Uani d 0.269(3) A 2
H H11B 0.5062 0.9379 -0.0656 0.032 Uiso calc 0.269(3) A 2
C C12B 0.6443(11) 0.9079(8) -0.0060(5) 0.0431(6) Uani d 0.269(3) A 2
H H12D 0.6213 0.9422 0.0259 0.065 Uiso calc 0.269(3) A 2
H H12E 0.6801 0.8580 0.0103 0.065 Uiso calc 0.269(3) A 2
H H12F 0.7004 0.9371 -0.0279 0.065 Uiso calc 0.269(3) A 2
C C13B 0.5838(6) 0.8341(5) -0.0938(3) 0.0431(6) Uani d 0.269(3) A 2
H H13D 0.5195 0.8178 -0.1221 0.065 Uiso calc 0.269(3) A 2
H H13E 0.6411 0.8648 -0.1139 0.065 Uiso calc 0.269(3) A 2
H H13F 0.6208 0.7857 -0.0758 0.065 Uiso calc 0.269(3) A 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 0.0000 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'
Al Al 0.0645 0.0514 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Al1 C10 . . 107.81(5) ?
O2 Al1 C18 . . 104.24(5) ?
C10 Al1 C18 . . 112.72(6) ?
O2 Al1 C14 . . 101.51(6) ?
C10 Al1 C14 . . 111.95(6) ?
C18 Al1 C14 . . 117.21(6) ?
C2 C1 Si1 . . 122.20(10) ?
C2 C1 Zr1 . . 111.23(9) ?
Si1 C1 Zr1 . . 126.57(6) ?
C1 C2 C3 . . 114.52(11) ?
C1 C2 Si2 . . 135.55(10) ?
C3 C2 Si2 . . 109.77(9) ?
O2 C3 O1 . . 121.03(12) ?
O2 C3 C2 . . 120.17(11) ?
O1 C3 C2 . . 118.79(11) ?
Si1 C4 H4A . . 109.5 ?
Si1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si1 C5 H5A . . 109.5 ?
Si1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
Si1 C6 H6A . . 109.5 ?
Si1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
Si1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
Si2 C7 H7A . . 109.5 ?
Si2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
Si2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
Si2 C8 H8A . . 109.5 ?
Si2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Si2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Si2 C9 H9A . . 109.5 ?
Si2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11B C10 Al1 . . 120.9(2) ?
C11A C10 Al1 . . 117.46(11) ?
C11A C10 H10A . . 107.9 ?
Al1 C10 H10A . . 107.9 ?
C11A C10 H10B . . 107.9 ?
Al1 C10 H10B . . 107.9 ?
H10A C10 H10B . . 107.2 ?
C11B C10 H10C . . 107.1 ?
Al1 C10 H10C . . 107.1 ?
C11B C10 H10D . . 107.1 ?
Al1 C10 H10D . . 107.1 ?
H10C C10 H10D . . 106.8 ?
C15 C14 Al1 . . 121.07(10) ?
C15 C14 H14A . . 107.1 ?
Al1 C14 H14A . . 107.1 ?
C15 C14 H14B . . 107.1 ?
Al1 C14 H14B . . 107.1 ?
H14A C14 H14B . . 106.8 ?
C17 C15 C14 . . 111.16(13) ?
C17 C15 C16 . . 109.32(14) ?
C14 C15 C16 . . 112.22(13) ?
C17 C15 H15 . . 108.0 ?
C14 C15 H15 . . 108.0 ?
C16 C15 H15 . . 108.0 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 Al1 . . 116.89(9) ?
C19 C18 H18A . . 108.1 ?
Al1 C18 H18A . . 108.1 ?
C19 C18 H18B . . 108.1 ?
Al1 C18 H18B . . 108.1 ?
H18A C18 H18B . . 107.3 ?
C21 C19 C20 . . 109.70(13) ?
C21 C19 C18 . . 111.31(12) ?
C20 C19 C18 . . 112.88(13) ?
C21 C19 H19 . . 107.6 ?
C20 C19 H19 . . 107.6 ?
C18 C19 H19 . . 107.6 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C26 C22 C23 . . 107.76(13) ?
C26 C22 C27 . . 124.71(16) ?
C23 C22 C27 . . 127.10(16) ?
C26 C22 Zr1 . . 73.73(8) ?
C23 C22 Zr1 . . 74.30(8) ?
C27 C22 Zr1 . . 123.70(10) ?
C24 C23 C22 . . 108.41(13) ?
C24 C23 C28 . . 125.21(16) ?
C22 C23 C28 . . 125.21(17) ?
C24 C23 Zr1 . . 73.21(8) ?
C22 C23 Zr1 . . 73.36(8) ?
C28 C23 Zr1 . . 129.12(11) ?
C23 C24 C25 . . 107.40(13) ?
C23 C24 C29 . . 124.92(14) ?
C25 C24 C29 . . 126.72(14) ?
C23 C24 Zr1 . . 74.47(8) ?
C25 C24 Zr1 . . 74.16(8) ?
C29 C24 Zr1 . . 125.84(10) ?
C26 C25 C24 . . 107.93(13) ?
C26 C25 C30 . . 123.43(13) ?
C24 C25 C30 . . 127.38(13) ?
C26 C25 Zr1 . . 73.43(8) ?
C24 C25 Zr1 . . 73.25(8) ?
C30 C25 Zr1 . . 129.13(10) ?
C22 C26 C25 . . 108.47(13) ?
C22 C26 C31 . . 126.77(14) ?
C25 C26 C31 . . 124.58(14) ?
C22 C26 Zr1 . . 74.00(8) ?
C25 C26 Zr1 . . 74.31(8) ?
C31 C26 Zr1 . . 121.66(10) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C23 C28 H28A . . 109.5 ?
C23 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C23 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C24 C29 H29A . . 109.5 ?
C24 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C24 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C25 C30 H30A . . 109.5 ?
C25 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C25 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C26 C31 H31A . . 109.5 ?
C26 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C26 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C36 C32 C33 . . 108.17(12) ?
C36 C32 C37 . . 126.46(13) ?
C33 C32 C37 . . 125.20(13) ?
C36 C32 Zr1 . . 73.44(8) ?
C33 C32 Zr1 . . 74.37(7) ?
C37 C32 Zr1 . . 121.76(9) ?
C32 C33 C34 . . 107.95(12) ?
C32 C33 C38 . . 124.70(13) ?
C34 C33 C38 . . 126.19(13) ?
C32 C33 Zr1 . . 73.17(7) ?
C34 C33 Zr1 . . 73.86(8) ?
C38 C33 Zr1 . . 128.42(9) ?
C35 C34 C33 . . 107.67(12) ?
C35 C34 C39 . . 124.34(13) ?
C33 C34 C39 . . 126.63(13) ?
C35 C34 Zr1 . . 74.11(7) ?
C33 C34 Zr1 . . 73.66(7) ?
C39 C34 Zr1 . . 128.38(10) ?
C34 C35 C36 . . 108.27(12) ?
C34 C35 C40 . . 124.98(13) ?
C36 C35 C40 . . 125.12(13) ?
C34 C35 Zr1 . . 73.64(8) ?
C36 C35 Zr1 . . 72.54(7) ?
C40 C35 Zr1 . . 131.20(10) ?
C32 C36 C35 . . 107.90(12) ?
C32 C36 C41 . . 126.26(13) ?
C35 C36 C41 . . 125.56(13) ?
C32 C36 Zr1 . . 74.02(8) ?
C35 C36 Zr1 . . 74.98(8) ?
C41 C36 Zr1 . . 121.80(10) ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C33 C38 H38A . . 109.5 ?
C33 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C33 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C34 C39 H39A . . 109.5 ?
C34 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C34 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C35 C40 H40A . . 109.5 ?
C35 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C35 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C36 C41 H41A . . 109.5 ?
C36 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C36 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C3 O1 Zr1 . . 120.99(8) ?
C3 O2 Al1 . . 134.62(9) ?
C4 Si1 C6 . . 105.39(8) ?
C4 Si1 C5 . . 106.32(9) ?
C6 Si1 C5 . . 110.14(8) ?
C4 Si1 C1 . . 110.82(7) ?
C6 Si1 C1 . . 112.36(7) ?
C5 Si1 C1 . . 111.48(7) ?
C8 Si2 C9 . . 111.40(9) ?
C8 Si2 C7 . . 104.85(8) ?
C9 Si2 C7 . . 104.33(9) ?
C8 Si2 C2 . . 110.57(7) ?
C9 Si2 C2 . . 106.56(7) ?
C7 Si2 C2 . . 119.00(7) ?
O1 Zr1 C1 . . 74.44(4) ?
O1 Zr1 C36 . . 85.03(4) ?
C1 Zr1 C36 . . 125.20(4) ?
O1 Zr1 C32 . . 76.58(4) ?
C1 Zr1 C32 . . 92.80(4) ?
C36 Zr1 C32 . . 32.53(4) ?
O1 Zr1 C24 . . 129.72(4) ?
C1 Zr1 C24 . . 117.27(5) ?
C36 Zr1 C24 . . 114.94(5) ?
C32 Zr1 C24 . . 143.03(5) ?
O1 Zr1 C26 . . 76.27(4) ?
C1 Zr1 C26 . . 113.37(5) ?
C36 Zr1 C26 . . 109.85(5) ?
C32 Zr1 C26 . . 134.96(5) ?
C24 Zr1 C26 . . 53.82(4) ?
O1 Zr1 C22 . . 81.45(4) ?
C1 Zr1 C22 . . 84.83(5) ?
C36 Zr1 C22 . . 141.96(5) ?
C32 Zr1 C22 . . 157.71(5) ?
C24 Zr1 C22 . . 53.86(5) ?
C26 Zr1 C22 . . 32.27(5) ?
O1 Zr1 C25 . . 104.17(4) ?
C1 Zr1 C25 . . 137.36(4) ?
C36 Zr1 C25 . . 96.52(5) ?
C32 Zr1 C25 . . 128.98(5) ?
C24 Zr1 C25 . . 32.59(4) ?
C26 Zr1 C25 . . 32.26(4) ?
C22 Zr1 C25 . . 53.53(5) ?
O1 Zr1 C33 . . 102.80(4) ?
C1 Zr1 C33 . . 81.73(4) ?
C36 Zr1 C33 . . 53.85(4) ?
C32 Zr1 C33 . . 32.46(4) ?
C24 Zr1 C33 . . 126.62(5) ?
C26 Zr1 C33 . . 163.45(5) ?
C22 Zr1 C33 . . 164.18(5) ?
C25 Zr1 C33 . . 137.37(4) ?
O1 Zr1 C23 . . 113.05(5) ?
C1 Zr1 C23 . . 87.17(5) ?
C36 Zr1 C23 . . 146.98(5) ?
C32 Zr1 C23 . . 169.89(5) ?
C24 Zr1 C23 . . 32.32(5) ?
C26 Zr1 C23 . . 53.37(5) ?
C22 Zr1 C23 . . 32.34(5) ?
C25 Zr1 C23 . . 53.38(5) ?
C33 Zr1 C23 . . 137.91(5) ?
O1 Zr1 C34 . . 130.43(4) ?
C1 Zr1 C34 . . 105.24(4) ?
C36 Zr1 C34 . . 53.92(4) ?
C32 Zr1 C34 . . 53.85(4) ?
C24 Zr1 C34 . . 95.39(5) ?
C26 Zr1 C34 . . 138.49(5) ?
C22 Zr1 C34 . . 147.93(5) ?
C25 Zr1 C34 . . 106.71(4) ?
C33 Zr1 C34 . . 32.49(4) ?
C23 Zr1 C34 . . 116.45(5) ?
O1 Zr1 C35 . . 117.26(4) ?
C1 Zr1 C35 . . 134.79(4) ?
C36 Zr1 C35 . . 32.48(4) ?
C32 Zr1 C35 . . 53.60(4) ?
C24 Zr1 C35 . . 89.44(5) ?
C26 Zr1 C35 . . 111.84(5) ?
C22 Zr1 C35 . . 138.06(5) ?
C25 Zr1 C35 . . 84.76(4) ?
C33 Zr1 C35 . . 53.47(4) ?
C23 Zr1 C35 . . 120.57(5) ?
C34 Zr1 C35 . . 32.25(4) ?
C13A C11A C12A . . 110.4(2) ?
C13A C11A C10 . . 112.23(18) ?
C12A C11A C10 . . 110.0(2) ?
C13A C11A H11A . . 108.0 ?
C12A C11A H11A . . 108.1 ?
C10 C11A H11A . . 108.0 ?
C11A C12A H12A . . 109.5 ?
C11A C12A H12B . . 109.5 ?
H12A C12A H12B . . 109.5 ?
C11A C12A H12C . . 109.5 ?
H12A C12A H12C . . 109.5 ?
H12B C12A H12C . . 109.5 ?
C11A C13A H13A . . 109.5 ?
C11A C13A H13B . . 109.5 ?
H13A C13A H13B . . 109.5 ?
C11A C13A H13C . . 109.5 ?
H13A C13A H13C . . 109.5 ?
H13B C13A H13C . . 109.5 ?
C13B C11B C12B . . 104.5(7) ?
C13B C11B C10 . . 111.9(5) ?
C12B C11B C10 . . 115.5(5) ?
C13B C11B H11B . . 108.2 ?
C12B C11B H11B . . 108.2 ?
C10 C11B H11B . . 108.2 ?
C11B C12B H12D . . 109.5 ?
C11B C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
C11B C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
C11B C13B H13D . . 109.5 ?
C11B C13B H13E . . 109.5 ?
H13D C13B H13E . . 109.5 ?
C11B C13B H13F . . 109.5 ?
H13D C13B H13F . . 109.5 ?
H13E C13B H13F . . 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
Al1 O2 . 1.9016(10) ?
Al1 C10 . 1.9912(14) ?
Al1 C18 . 1.9988(14) ?
Al1 C14 . 2.0062(15) ?
C1 C2 . 1.3679(18) ?
C1 Si1 . 1.8934(13) ?
C1 Zr1 . 2.3508(13) ?
C2 C3 . 1.5055(18) ?
C2 Si2 . 1.9224(13) ?
C3 O2 . 1.2605(15) ?
C3 O1 . 1.2819(15) ?
C4 Si1 . 1.8814(17) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 Si1 . 1.8863(18) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 Si1 . 1.8862(17) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 Si2 . 1.8719(16) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 Si2 . 1.8658(18) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 Si2 . 1.8716(18) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C11B . 1.531(6) ?
C10 C11A . 1.536(2) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 H10C . 0.9900 ?
C10 H10D . 0.9900 ?
C14 C15 . 1.524(2) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C17 . 1.520(2) ?
C15 C16 . 1.530(2) ?
C15 H15 . 1.0000 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C19 . 1.542(2) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C21 . 1.525(2) ?
C19 C20 . 1.528(2) ?
C19 H19 . 1.0000 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 C26 . 1.410(2) ?
C22 C23 . 1.418(2) ?
C22 C27 . 1.503(2) ?
C22 Zr1 . 2.5388(14) ?
C23 C24 . 1.415(2) ?
C23 C28 . 1.498(2) ?
C23 Zr1 . 2.5509(14) ?
C24 C25 . 1.4257(19) ?
C24 C29 . 1.507(2) ?
C24 Zr1 . 2.5348(13) ?
C25 C26 . 1.4121(19) ?
C25 C30 . 1.501(2) ?
C25 Zr1 . 2.5466(13) ?
C26 C31 . 1.505(2) ?
C26 Zr1 . 2.5354(14) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C36 . 1.4170(19) ?
C32 C33 . 1.4202(19) ?
C32 C37 . 1.5010(19) ?
C32 Zr1 . 2.5331(13) ?
C33 C34 . 1.4264(19) ?
C33 C38 . 1.4980(19) ?
C33 Zr1 . 2.5485(13) ?
C34 C35 . 1.4188(19) ?
C34 C39 . 1.5051(19) ?
C34 Zr1 . 2.5511(13) ?
C35 C36 . 1.4216(19) ?
C35 C40 . 1.5010(19) ?
C35 Zr1 . 2.5571(13) ?
C36 C41 . 1.506(2) ?
C36 Zr1 . 2.5256(13) ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
O1 Zr1 . 2.0891(9) ?
C11A C13A . 1.518(3) ?
C11A C12A . 1.534(5) ?
C11A H11A . 1.0000 ?
C12A H12A . 0.9800 ?
C12A H12B . 0.9800 ?
C12A H12C . 0.9800 ?
C13A H13A . 0.9800 ?
C13A H13B . 0.9800 ?
C13A H13C . 0.9800 ?
C11B C13B . 1.520(2) ?
C11B C12B . 1.525(14) ?
C11B H11B . 1.0000 ?
C12B H12D . 0.9800 ?
C12B H12E . 0.9800 ?
C12B H12F . 0.9800 ?
C13B H13D . 0.9800 ?
C13B H13E . 0.9800 ?
C13B H13F . 0.9800 ?

_cod_database_fobs_code 2243634
