#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/52/2215215.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_2215215
loop_
_publ_author_name
'Lucky, Rahima A.'
'Sui, Ruohong'
'Charpentier, Paul A.'
'Jennings, Michael C.'
_publ_section_title
Decakis(μ₂-acetato-κ²O:O')bis(μ₂-isopropoxy-κ²O:O)tetraisopropoxytetra-μ₃-oxo-tetratitaniumdizirconium
_journal_coeditor_code           LH2485
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2429
_journal_page_last               m2430
_journal_paper_doi               10.1107/S1600536807041694
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti4 Zr2 (C2 H3 O2)10 (C3 H7 O)6 O4]'
_chemical_formula_moiety         'C38 H72 O30 Ti4 Zr2'
_chemical_formula_sum            'C38 H72 O30 Ti4 Zr2'
_chemical_formula_weight         1383.00
_chemical_name_systematic
κ²O:O)tetraisopropoxytetra-μ₃-oxo-tetratitaniumdizirconium
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.713(2)
_cell_angle_beta                 90.775(2)
_cell_angle_gamma                105.608(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1178(4)
_cell_length_b                   11.9884(5)
_cell_length_c                   12.3722(4)
_cell_measurement_reflns_used    10310
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     1439.48(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15521
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+1.8365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                4164
_reflns_number_total             5064
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2485.cif
_cod_data_source_block           I
_cod_original_cell_volume        1439.48(9)
_cod_database_code               2215215
_cod_database_fobs_code          2215215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.36683(4) 0.91306(3) 0.91786(3) 0.03491(13) Uani d . 1 . .
Ti Ti2 0.64206(7) 0.97018(6) 0.79062(5) 0.03841(19) Uani d . 1 . .
Ti Ti3 0.35561(8) 0.74024(7) 0.69502(6) 0.0452(2) Uani d . 1 A .
O O1 0.4534(3) 0.8919(2) 0.7651(2) 0.0392(6) Uani d . 1 . .
O O2 0.4157(3) 1.0079(2) 1.07191(19) 0.0371(6) Uani d . 1 . .
O O11 0.2824(3) 0.7274(2) 0.8373(2) 0.0447(7) Uani d . 1 . .
C C12 0.1925(5) 0.6317(4) 0.8897(5) 0.0681(14) Uani d . 1 . .
H H12A 0.1869 0.6599 0.9656 0.082 Uiso calc R 1 . .
C C13 0.0541(6) 0.6062(6) 0.8399(6) 0.094(2) Uani d . 1 . .
H H13A 0.0256 0.6765 0.8414 0.141 Uiso calc R 1 . .
H H13B -0.0086 0.5508 0.8797 0.141 Uiso calc R 1 . .
H H13C 0.0546 0.5746 0.7661 0.141 Uiso calc R 1 . .
C C14 0.2513(7) 0.5290(5) 0.8899(6) 0.0912(19) Uani d . 1 . .
H H14A 0.2558 0.4975 0.8166 0.137 Uiso calc R 1 . .
H H14B 0.1936 0.4707 0.9301 0.137 Uiso calc R 1 . .
H H14C 0.3419 0.5534 0.9232 0.137 Uiso calc R 1 . .
O O21 0.6591(3) 1.1083(3) 0.7418(2) 0.0527(7) Uani d . 1 . .
C C22 0.7334(8) 1.2032(6) 0.6853(6) 0.103(2) Uani d . 1 . .
H H22A 0.6695 1.2203 0.6330 0.123 Uiso calc R 1 . .
C C23 0.7868(12) 1.3112(6) 0.7649(9) 0.184(5) Uani d . 1 . .
H H23A 0.7423 1.2986 0.8326 0.276 Uiso calc R 1 . .
H H23B 0.7674 1.3769 0.7355 0.276 Uiso calc R 1 . .
H H23C 0.8841 1.3258 0.7767 0.276 Uiso calc R 1 . .
C C24 0.8473(10) 1.1835(7) 0.6272(7) 0.154(4) Uani d . 1 . .
H H24A 0.9241 1.1931 0.6769 0.231 Uiso calc R 1 . .
H H24B 0.8717 1.2382 0.5735 0.231 Uiso calc R 1 . .
H H24C 0.8227 1.1059 0.5922 0.231 Uiso calc R 1 . .
O O31 0.2771(3) 0.6024(3) 0.6257(3) 0.0611(9) Uani d DU 1 . .
C C32A 0.261(2) 0.5116(17) 0.5429(16) 0.143(4) Uiso d PDU 0.50 A 1
H H32A 0.3207 0.5464 0.4857 0.172 Uiso calc PR 0.50 A 1
C C33A 0.129(2) 0.479(2) 0.4949(19) 0.179(9) Uiso d PDU 0.50 A 1
H H33A 0.1226 0.4167 0.4391 0.269 Uiso calc PR 0.50 A 1
H H33B 0.1110 0.5440 0.4637 0.269 Uiso calc PR 0.50 A 1
H H33C 0.0635 0.4528 0.5489 0.269 Uiso calc PR 0.50 A 1
C C34A 0.324(3) 0.425(2) 0.581(2) 0.204(11) Uiso d PDU 0.50 A 1
H H34A 0.2740 0.3493 0.5503 0.306 Uiso calc PR 0.50 A 1
H H34B 0.3224 0.4283 0.6586 0.306 Uiso calc PR 0.50 A 1
H H34C 0.4176 0.4417 0.5589 0.306 Uiso calc PR 0.50 A 1
C C32B 0.292(3) 0.5001(15) 0.5687(16) 0.143(4) Uiso d PDU 0.50 A 2
H H32B 0.3791 0.4910 0.5965 0.172 Uiso calc PR 0.50 A 2
C C33B 0.308(3) 0.507(2) 0.4565(18) 0.207(11) Uiso d PDU 0.50 A 2
H H33D 0.2603 0.5596 0.4314 0.310 Uiso calc PR 0.50 A 2
H H33E 0.2716 0.4313 0.4190 0.310 Uiso calc PR 0.50 A 2
H H33F 0.4041 0.5348 0.4426 0.310 Uiso calc PR 0.50 A 2
C C34B 0.191(3) 0.396(2) 0.592(2) 0.190(10) Uiso d PDU 0.50 A 2
H H34D 0.1753 0.3399 0.5303 0.286 Uiso calc PR 0.50 A 2
H H34E 0.1060 0.4141 0.6096 0.286 Uiso calc PR 0.50 A 2
H H34F 0.2227 0.3643 0.6532 0.286 Uiso calc PR 0.50 A 2
O O41 0.5140(3) 0.6760(3) 0.7397(3) 0.0548(8) Uani d . 1 . .
C C42 0.6246(4) 0.7114(4) 0.7958(4) 0.0492(10) Uani d . 1 A .
O O43 0.6846(3) 0.8148(3) 0.8253(2) 0.0506(7) Uani d . 1 . .
C C44 0.6887(6) 0.6198(5) 0.8282(5) 0.0821(17) Uani d . 1 . .
H H44A 0.7317 0.5920 0.7669 0.123 Uiso calc R 1 A .
H H44B 0.6192 0.5565 0.8529 0.123 Uiso calc R 1 . .
H H44C 0.7563 0.6522 0.8855 0.123 Uiso calc R 1 . .
O O45 0.4674(3) 0.7947(3) 0.5625(2) 0.0590(8) Uani d . 1 . .
C C46 0.5882(5) 0.8594(4) 0.5547(3) 0.0559(12) Uani d . 1 A .
O O47 0.6705(3) 0.9047(3) 0.6325(2) 0.0561(8) Uani d . 1 . .
C C48 0.6347(7) 0.8837(6) 0.4403(4) 0.092(2) Uani d . 1 . .
H H48A 0.6134 0.9531 0.4212 0.138 Uiso calc R 1 A .
H H48B 0.5880 0.8194 0.3900 0.138 Uiso calc R 1 . .
H H48C 0.7320 0.8940 0.4376 0.138 Uiso calc R 1 . .
O O51 0.8441(3) 1.0276(3) 0.8471(2) 0.0480(7) Uani d . 1 . .
C C52 0.8950(4) 1.0991(4) 0.9271(3) 0.0419(9) Uani d . 1 A .
O O53 0.8269(3) 1.1369(2) 0.9984(2) 0.0473(7) Uani d . 1 . .
C C54 1.0481(4) 1.1436(5) 0.9367(4) 0.0637(13) Uani d . 1 . .
H H54A 1.0757 1.2222 0.9171 0.096 Uiso calc R 1 A .
H H54B 1.0883 1.0956 0.8890 0.096 Uiso calc R 1 . .
H H54C 1.0785 1.1415 1.0102 0.096 Uiso calc R 1 . .
O O61 0.3775(3) 1.0931(2) 0.8858(2) 0.0441(6) Uani d . 1 . .
C C62 0.4569(4) 1.1892(4) 0.9196(3) 0.0455(10) Uani d . 1 . .
O O63 0.5568(3) 1.2066(2) 0.9872(2) 0.0440(6) Uani d . 1 . .
C C64 0.4300(6) 1.2946(4) 0.8765(5) 0.0711(15) Uani d . 1 . .
H H64A 0.4652 1.3027 0.8050 0.107 Uiso calc R 1 . .
H H64B 0.4747 1.3624 0.9236 0.107 Uiso calc R 1 . .
H H64C 0.3330 1.2861 0.8733 0.107 Uiso calc R 1 . .
O O71 0.2073(3) 0.8079(3) 0.6488(2) 0.0528(7) Uani d . 1 . .
C C72 0.1513(4) 0.8744(4) 0.7072(3) 0.0485(10) Uani d . 1 A .
O O73 0.1912(3) 0.9176(3) 0.7996(2) 0.0482(7) Uani d . 1 . .
C C74 0.0268(6) 0.8987(6) 0.6578(4) 0.0774(16) Uani d . 1 . .
H H74A -0.0505 0.8318 0.6598 0.116 Uiso calc R 1 A .
H H74B 0.0433 0.9156 0.5839 0.116 Uiso calc R 1 . .
H H74C 0.0079 0.9642 0.6981 0.116 Uiso calc R 1 . .
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'
Ti Ti 0.2776 0.4457 '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
O2 Zr1 O1 . . 140.96(10)
O2 Zr1 O2 . 2_677 72.20(11)
O1 Zr1 O2 . 2_677 69.68(10)
O2 Zr1 O53 . 2_677 76.97(10)
O1 Zr1 O53 . 2_677 141.85(10)
O2 Zr1 O53 2_677 2_677 148.21(10)
O2 Zr1 O61 . . 75.99(10)
O1 Zr1 O61 . . 88.40(10)
O2 Zr1 O61 2_677 . 78.44(10)
O53 Zr1 O61 2_677 . 101.67(11)
O2 Zr1 O63 . 2_677 77.27(10)
O1 Zr1 O63 . 2_677 102.10(10)
O2 Zr1 O63 2_677 2_677 77.47(10)
O53 Zr1 O63 2_677 2_677 88.45(11)
O61 Zr1 O63 . 2_677 148.32(10)
O2 Zr1 O11 . . 141.88(10)
O1 Zr1 O11 . . 68.41(10)
O2 Zr1 O11 2_677 . 119.81(9)
O53 Zr1 O11 2_677 . 80.96(10)
O61 Zr1 O11 . . 139.47(10)
O63 Zr1 O11 2_677 . 71.41(10)
O2 Zr1 O73 . . 126.31(9)
O1 Zr1 O73 . . 78.02(10)
O2 Zr1 O73 2_677 . 134.51(10)
O53 Zr1 O73 2_677 . 71.69(11)
O61 Zr1 O73 . . 69.29(10)
O63 Zr1 O73 2_677 . 141.88(10)
O11 Zr1 O73 . . 73.50(10)
O2 Zr1 Ti2 . . 105.70(7)
O1 Zr1 Ti2 . . 35.70(7)
O2 Zr1 Ti2 2_677 . 33.99(6)
O53 Zr1 Ti2 2_677 . 176.67(7)
O61 Zr1 Ti2 . . 81.03(7)
O63 Zr1 Ti2 2_677 . 90.22(7)
O11 Zr1 Ti2 . . 95.72(7)
O73 Zr1 Ti2 . . 107.73(7)
O2 Zr1 Ti3 . . 165.63(7)
O1 Zr1 Ti3 . . 34.20(7)
O2 Zr1 Ti3 2_677 . 98.04(6)
O53 Zr1 Ti3 2_677 . 110.59(7)
O61 Zr1 Ti3 . . 113.07(7)
O63 Zr1 Ti3 2_677 . 90.48(7)
O11 Zr1 Ti3 . . 34.77(7)
O73 Zr1 Ti3 . . 68.06(7)
Ti2 Zr1 Ti3 . . 66.362(19)
O2 Zr1 Zr1 . 2_677 36.38(7)
O1 Zr1 Zr1 . 2_677 105.14(7)
O2 Zr1 Zr1 2_677 2_677 35.82(6)
O53 Zr1 Zr1 2_677 2_677 113.02(7)
O61 Zr1 Zr1 . 2_677 74.12(7)
O63 Zr1 Zr1 2_677 2_677 74.30(7)
O11 Zr1 Zr1 . 2_677 142.49(7)
O73 Zr1 Zr1 . 2_677 143.19(7)
Ti2 Zr1 Zr1 . 2_677 69.503(17)
Ti3 Zr1 Zr1 . 2_677 133.05(2)
O21 Ti2 O2 . 2_677 101.96(13)
O21 Ti2 O1 . . 104.06(13)
O2 Ti2 O1 2_677 . 81.71(11)
O21 Ti2 O51 . . 88.72(13)
O2 Ti2 O51 2_677 . 90.22(11)
O1 Ti2 O51 . . 166.02(12)
O21 Ti2 O43 . . 161.19(13)
O2 Ti2 O43 2_677 . 91.35(12)
O1 Ti2 O43 . . 90.87(12)
O51 Ti2 O43 . . 77.87(12)
O21 Ti2 O47 . . 88.87(13)
O2 Ti2 O47 2_677 . 165.51(13)
O1 Ti2 O47 . . 86.37(11)
O51 Ti2 O47 . . 99.72(11)
O43 Ti2 O47 . . 80.58(12)
O21 Ti2 Zr1 . . 106.25(10)
O2 Ti2 Zr1 2_677 . 41.05(8)
O1 Ti2 Zr1 . . 40.69(7)
O51 Ti2 Zr1 . . 130.54(8)
O43 Ti2 Zr1 . . 92.52(8)
O47 Ti2 Zr1 . . 126.75(9)
O31 Ti3 O11 . . 103.45(14)
O31 Ti3 O1 . . 175.91(13)
O11 Ti3 O1 . . 79.97(11)
O31 Ti3 O71 . . 93.18(14)
O11 Ti3 O71 . . 90.21(12)
O1 Ti3 O71 . . 89.02(12)
O31 Ti3 O41 . . 88.12(14)
O11 Ti3 O41 . . 91.42(13)
O1 Ti3 O41 . . 89.57(11)
O71 Ti3 O41 . . 177.63(14)
O31 Ti3 O45 . . 91.71(14)
O11 Ti3 O45 . . 164.65(12)
O1 Ti3 O45 . . 84.79(12)
O71 Ti3 O45 . . 91.39(13)
O41 Ti3 O45 . . 86.59(13)
O31 Ti3 Zr1 . . 146.00(11)
O11 Ti3 Zr1 . . 42.94(8)
O1 Ti3 Zr1 . . 37.72(8)
O71 Ti3 Zr1 . . 83.70(8)
O41 Ti3 Zr1 . . 96.33(8)
O45 Ti3 Zr1 . . 122.15(9)
Ti2 O1 Ti3 . . 133.57(14)
Ti2 O1 Zr1 . . 103.61(11)
Ti3 O1 Zr1 . . 108.08(12)
Ti2 O2 Zr1 2_677 . 145.76(14)
Ti2 O2 Zr1 2_677 2_677 104.95(12)
Zr1 O2 Zr1 . 2_677 107.80(10)
C12 O11 Ti3 . . 133.3(3)
C12 O11 Zr1 . . 124.4(3)
Ti3 O11 Zr1 . . 102.28(12)
O11 C12 C13 . . 108.6(5)
O11 C12 C14 . . 111.8(4)
C13 C12 C14 . . 114.9(5)
O11 C12 H12A . . 107.1
C13 C12 H12A . . 107.1
C14 C12 H12A . . 107.1
C12 C13 H13A . . 109.5
C12 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C12 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C12 C14 H14A . . 109.5
C12 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C12 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C22 O21 Ti2 . . 150.7(4)
O21 C22 C24 . . 115.2(6)
O21 C22 C23 . . 109.8(6)
C24 C22 C23 . . 107.9(7)
O21 C22 H22A . . 107.9
C24 C22 H22A . . 107.9
C23 C22 H22A . . 107.9
C22 C23 H23A . . 109.5
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C22 C24 H24A . . 109.5
C22 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C22 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C32A O31 Ti3 . . 155.7(11)
C32B O31 Ti3 . . 148.6(11)
C33A C32A O31 . . 112.0(17)
C33A C32A C34A . . 121(2)
O31 C32A C34A . . 108.5(16)
C33A C32A H32A . . 104.6
O31 C32A H32A . . 104.6
C34A C32A H32A . . 104.6
C33B C32B O31 . . 114.6(18)
C33B C32B C34B . . 112(2)
O31 C32B C34B . . 114.2(19)
C33B C32B H32B . . 104.8
O31 C32B H32B . . 104.8
C34B C32B H32B . . 104.8
C32B C33B H33D . . 109.5
C32B C33B H33E . . 109.5
H33D C33B H33E . . 109.5
C32B C33B H33F . . 109.5
H33D C33B H33F . . 109.5
H33E C33B H33F . . 109.5
C32B C34B H34D . . 109.5
C32B C34B H34E . . 109.5
H34D C34B H34E . . 109.5
C32B C34B H34F . . 109.5
H34D C34B H34F . . 109.5
H34E C34B H34F . . 109.5
C42 O41 Ti3 . . 137.5(3)
O43 C42 O41 . . 125.9(4)
O43 C42 C44 . . 117.9(4)
O41 C42 C44 . . 116.2(4)
C42 O43 Ti2 . . 131.3(3)
C42 C44 H44A . . 109.5
C42 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
C42 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
C46 O45 Ti3 . . 131.7(3)
O47 C46 O45 . . 125.6(4)
O47 C46 C48 . . 118.0(5)
O45 C46 C48 . . 116.4(4)
C46 O47 Ti2 . . 132.3(3)
C46 C48 H48A . . 109.5
C46 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
C46 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
C52 O51 Ti2 . . 128.7(2)
O53 C52 O51 . . 125.0(4)
O53 C52 C54 . . 117.7(4)
O51 C52 C54 . . 117.4(4)
C52 O53 Zr1 . 2_677 141.7(3)
C52 C54 H54A . . 109.5
C52 C54 H54B . . 109.5
H54A C54 H54B . . 109.5
C52 C54 H54C . . 109.5
H54A C54 H54C . . 109.5
H54B C54 H54C . . 109.5
C62 O61 Zr1 . . 133.0(3)
O61 C62 O63 . . 126.6(4)
O61 C62 C64 . . 116.6(4)
O63 C62 C64 . . 116.7(4)
C62 O63 Zr1 . 2_677 131.9(3)
C62 C64 H64A . . 109.5
C62 C64 H64B . . 109.5
H64A C64 H64B . . 109.5
C62 C64 H64C . . 109.5
H64A C64 H64C . . 109.5
H64B C64 H64C . . 109.5
C72 O71 Ti3 . . 127.0(3)
O73 C72 O71 . . 124.9(4)
O73 C72 C74 . . 118.9(4)
O71 C72 C74 . . 116.3(4)
C72 O73 Zr1 . . 135.7(3)
C72 C74 H74A . . 109.5
C72 C74 H74B . . 109.5
H74A C74 H74B . . 109.5
C72 C74 H74C . . 109.5
H74A C74 H74C . . 109.5
H74B C74 H74C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zr1 O2 . 2.118(2)
Zr1 O1 . 2.118(2)
Zr1 O2 2_677 2.147(3)
Zr1 O53 2_677 2.191(3)
Zr1 O61 . 2.201(3)
Zr1 O63 2_677 2.210(3)
Zr1 O11 . 2.295(3)
Zr1 O73 . 2.301(3)
Zr1 Ti2 . 3.1578(8)
Zr1 Ti3 . 3.2913(8)
Zr1 Zr1 2_677 3.4454(7)
Ti2 O21 . 1.775(3)
Ti2 O2 2_677 1.827(2)
Ti2 O1 . 1.896(3)
Ti2 O51 . 2.065(3)
Ti2 O43 . 2.097(3)
Ti2 O47 . 2.100(3)
Ti3 O31 . 1.772(3)
Ti3 O11 . 1.921(3)
Ti3 O1 . 1.946(3)
Ti3 O71 . 1.986(3)
Ti3 O41 . 2.044(3)
Ti3 O45 . 2.055(3)
O2 Ti2 2_677 1.827(2)
O2 Zr1 2_677 2.147(3)
O11 C12 . 1.462(6)
C12 C13 . 1.466(8)
C12 C14 . 1.505(7)
C12 H12A . 0.9800
C13 H13A . 0.9600
C13 H13B . 0.9600
C13 H13C . 0.9600
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
O21 C22 . 1.426(7)
C22 C24 . 1.428(10)
C22 C23 . 1.529(11)
C22 H22A . 0.9800
C23 H23A . 0.9600
C23 H23B . 0.9600
C23 H23C . 0.9600
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
O31 C32A . 1.407(14)
O31 C32B . 1.408(15)
C32A C33A . 1.396(15)
C32A C34A . 1.456(16)
C32A H32A . 0.9800
C33A H33A . 0.9600
C33A H33B . 0.9600
C33A H33C . 0.9600
C34A H34A . 0.9600
C34A H34B . 0.9600
C34A H34C . 0.9600
C32B C33B . 1.406(16)
C32B C34B . 1.441(16)
C32B H32B . 0.9800
C33B H33D . 0.9600
C33B H33E . 0.9600
C33B H33F . 0.9600
C34B H34D . 0.9600
C34B H34E . 0.9600
C34B H34F . 0.9600
O41 C42 . 1.261(5)
C42 O43 . 1.247(5)
C42 C44 . 1.495(6)
C44 H44A . 0.9600
C44 H44B . 0.9600
C44 H44C . 0.9600
O45 C46 . 1.268(6)
C46 O47 . 1.251(5)
C46 C48 . 1.524(7)
C48 H48A . 0.9600
C48 H48B . 0.9600
C48 H48C . 0.9600
O51 C52 . 1.261(5)
C52 O53 . 1.255(5)
C52 C54 . 1.496(6)
O53 Zr1 2_677 2.191(3)
C54 H54A . 0.9600
C54 H54B . 0.9600
C54 H54C . 0.9600
O61 C62 . 1.250(5)
C62 O63 . 1.265(5)
C62 C64 . 1.498(6)
O63 Zr1 2_677 2.210(3)
C64 H64A . 0.9600
C64 H64B . 0.9600
C64 H64C . 0.9600
O71 C72 . 1.279(5)
C72 O73 . 1.231(5)
C72 C74 . 1.500(6)
C74 H74A . 0.9600
C74 H74B . 0.9600
C74 H74C . 0.9600
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Zr1 Ti2 O21 . . -79.65(13)
O1 Zr1 Ti2 O21 . . 92.81(16)
O2 Zr1 Ti2 O21 2_677 . -89.65(16)
O61 Zr1 Ti2 O21 . . -7.05(12)
O63 Zr1 Ti2 O21 2_677 . -156.47(12)
O11 Zr1 Ti2 O21 . . 132.19(13)
O73 Zr1 Ti2 O21 . . 57.72(13)
Ti3 Zr1 Ti2 O21 . . 113.10(11)
Zr1 Zr1 Ti2 O21 2_677 . -83.35(10)
O2 Zr1 Ti2 O2 . 2_677 10.00(19)
O1 Zr1 Ti2 O2 . 2_677 -177.54(17)
O61 Zr1 Ti2 O2 . 2_677 82.60(14)
O63 Zr1 Ti2 O2 2_677 2_677 -66.83(14)
O11 Zr1 Ti2 O2 . 2_677 -138.16(14)
O73 Zr1 Ti2 O2 . 2_677 147.37(14)
Ti3 Zr1 Ti2 O2 . 2_677 -157.25(12)
Zr1 Zr1 Ti2 O2 2_677 2_677 6.30(12)
O2 Zr1 Ti2 O1 . . -172.46(14)
O2 Zr1 Ti2 O1 2_677 . 177.54(17)
O61 Zr1 Ti2 O1 . . -99.86(14)
O63 Zr1 Ti2 O1 2_677 . 110.72(14)
O11 Zr1 Ti2 O1 . . 39.39(14)
O73 Zr1 Ti2 O1 . . -35.09(14)
Ti3 Zr1 Ti2 O1 . . 20.29(12)
Zr1 Zr1 Ti2 O1 2_677 . -176.16(12)
O2 Zr1 Ti2 O51 . . 22.99(14)
O1 Zr1 Ti2 O51 . . -164.56(17)
O2 Zr1 Ti2 O51 2_677 . 12.99(16)
O61 Zr1 Ti2 O51 . . 95.59(13)
O63 Zr1 Ti2 O51 2_677 . -53.84(13)
O11 Zr1 Ti2 O51 . . -125.17(13)
O73 Zr1 Ti2 O51 . . 160.35(14)
Ti3 Zr1 Ti2 O51 . . -144.27(12)
Zr1 Zr1 Ti2 O51 2_677 . 19.28(11)
O2 Zr1 Ti2 O43 . . 99.15(11)
O1 Zr1 Ti2 O43 . . -88.39(15)
O2 Zr1 Ti2 O43 2_677 . 89.15(14)
O61 Zr1 Ti2 O43 . . 171.75(10)
O63 Zr1 Ti2 O43 2_677 . 22.33(11)
O11 Zr1 Ti2 O43 . . -49.01(11)
O73 Zr1 Ti2 O43 . . -123.48(11)
Ti3 Zr1 Ti2 O43 . . -68.10(8)
Zr1 Zr1 Ti2 O43 2_677 . 95.45(8)
O2 Zr1 Ti2 O47 . . 179.28(14)
O1 Zr1 Ti2 O47 . . -8.27(16)
O2 Zr1 Ti2 O47 2_677 . 169.28(17)
O61 Zr1 Ti2 O47 . . -108.12(14)
O63 Zr1 Ti2 O47 2_677 . 102.45(14)
O11 Zr1 Ti2 O47 . . 31.12(14)
O73 Zr1 Ti2 O47 . . -43.36(14)
Ti3 Zr1 Ti2 O47 . . 12.02(12)
Zr1 Zr1 Ti2 O47 2_677 . 175.57(12)
O2 Zr1 Ti3 O31 . . 97.2(4)
O1 Zr1 Ti3 O31 . . 177.1(2)
O2 Zr1 Ti3 O31 2_677 . 143.4(2)
O53 Zr1 Ti3 O31 2_677 . -22.6(2)
O61 Zr1 Ti3 O31 . . -135.8(2)
O63 Zr1 Ti3 O31 2_677 . 66.0(2)
O11 Zr1 Ti3 O31 . . 10.8(2)
O73 Zr1 Ti3 O31 . . -81.7(2)
Ti2 Zr1 Ti3 O31 . . 156.0(2)
Zr1 Zr1 Ti3 O31 2_677 . 134.7(2)
O2 Zr1 Ti3 O11 . . 86.4(3)
O1 Zr1 Ti3 O11 . . 166.30(17)
O2 Zr1 Ti3 O11 2_677 . 132.58(14)
O53 Zr1 Ti3 O11 2_677 . -33.36(15)
O61 Zr1 Ti3 O11 . . -146.61(15)
O63 Zr1 Ti3 O11 2_677 . 55.17(14)
O73 Zr1 Ti3 O11 . . -92.48(15)
Ti2 Zr1 Ti3 O11 . . 145.19(13)
Zr1 Zr1 Ti3 O11 2_677 . 123.92(13)
O2 Zr1 Ti3 O1 . . -79.9(3)
O2 Zr1 Ti3 O1 2_677 . -33.71(14)
O53 Zr1 Ti3 O1 2_677 . 160.35(15)
O61 Zr1 Ti3 O1 . . 47.09(14)
O63 Zr1 Ti3 O1 2_677 . -111.13(14)
O11 Zr1 Ti3 O1 . . -166.30(17)
O73 Zr1 Ti3 O1 . . 101.22(15)
Ti2 Zr1 Ti3 O1 . . -21.10(12)
Zr1 Zr1 Ti3 O1 2_677 . -42.38(13)
O2 Zr1 Ti3 O71 . . -176.5(3)
O1 Zr1 Ti3 O71 . . -96.58(16)
O2 Zr1 Ti3 O71 2_677 . -130.29(12)
O53 Zr1 Ti3 O71 2_677 . 63.77(13)
O61 Zr1 Ti3 O71 . . -49.49(12)
O63 Zr1 Ti3 O71 2_677 . 152.29(12)
O11 Zr1 Ti3 O71 . . 97.12(16)
O73 Zr1 Ti3 O71 . . 4.64(12)
Ti2 Zr1 Ti3 O71 . . -117.68(10)
Zr1 Zr1 Ti3 O71 2_677 . -138.96(10)
O2 Zr1 Ti3 O41 . . 1.1(3)
O1 Zr1 Ti3 O41 . . 81.03(15)
O2 Zr1 Ti3 O41 2_677 . 47.32(12)
O53 Zr1 Ti3 O41 2_677 . -118.62(13)
O61 Zr1 Ti3 O41 . . 128.13(12)
O63 Zr1 Ti3 O41 2_677 . -30.09(12)
O11 Zr1 Ti3 O41 . . -85.26(15)
O73 Zr1 Ti3 O41 . . -177.74(13)
Ti2 Zr1 Ti3 O41 . . 59.93(9)
Zr1 Zr1 Ti3 O41 2_677 . 38.65(10)
O2 Zr1 Ti3 O45 . . -88.8(3)
O1 Zr1 Ti3 O45 . . -8.91(16)
O2 Zr1 Ti3 O45 2_677 . -42.62(13)
O53 Zr1 Ti3 O45 2_677 . 151.44(14)
O61 Zr1 Ti3 O45 . . 38.18(14)
O63 Zr1 Ti3 O45 2_677 . -120.03(13)
O11 Zr1 Ti3 O45 . . -175.20(17)
O73 Zr1 Ti3 O45 . . 92.32(14)
Ti2 Zr1 Ti3 O45 . . -30.01(11)
Zr1 Zr1 Ti3 O45 2_677 . -51.29(12)
O21 Ti2 O1 Ti3 . . 129.2(2)
O2 Ti2 O1 Ti3 2_677 . -130.5(2)
O51 Ti2 O1 Ti3 . . -75.2(5)
O43 Ti2 O1 Ti3 . . -39.3(2)
O47 Ti2 O1 Ti3 . . 41.2(2)
Zr1 Ti2 O1 Ti3 . . -132.1(3)
O21 Ti2 O1 Zr1 . . -98.70(14)
O2 Ti2 O1 Zr1 2_677 . 1.63(11)
O51 Ti2 O1 Zr1 . . 56.9(5)
O43 Ti2 O1 Zr1 . . 92.86(12)
O47 Ti2 O1 Zr1 . . 173.37(13)
O11 Ti3 O1 Ti2 . . 121.3(2)
O71 Ti3 O1 Ti2 . . -148.3(2)
O41 Ti3 O1 Ti2 . . 29.8(2)
O45 Ti3 O1 Ti2 . . -56.9(2)
Zr1 Ti3 O1 Ti2 . . 130.7(3)
O11 Ti3 O1 Zr1 . . -9.43(12)
O71 Ti3 O1 Zr1 . . 80.95(13)
O41 Ti3 O1 Zr1 . . -100.95(13)
O45 Ti3 O1 Zr1 . . 172.44(14)
O2 Zr1 O1 Ti2 . . 11.6(2)
O2 Zr1 O1 Ti2 2_677 . -1.46(10)
O53 Zr1 O1 Ti2 2_677 . -176.23(13)
O61 Zr1 O1 Ti2 . . 76.80(12)
O63 Zr1 O1 Ti2 2_677 . -73.05(13)
O11 Zr1 O1 Ti2 . . -137.23(14)
O73 Zr1 O1 Ti2 . . 145.96(13)
Ti3 Zr1 O1 Ti2 . . -145.59(19)
Zr1 Zr1 O1 Ti2 2_677 . 3.73(12)
O2 Zr1 O1 Ti3 . . 157.16(12)
O2 Zr1 O1 Ti3 2_677 . 144.13(14)
O53 Zr1 O1 Ti3 2_677 . -30.6(2)
O61 Zr1 O1 Ti3 . . -137.61(12)
O63 Zr1 O1 Ti3 2_677 . 72.54(13)
O11 Zr1 O1 Ti3 . . 8.36(11)
O73 Zr1 O1 Ti3 . . -68.45(12)
Ti2 Zr1 O1 Ti3 . . 145.59(19)
Zr1 Zr1 O1 Ti3 2_677 . 149.32(9)
O1 Zr1 O2 Ti2 . 2_677 -175.29(19)
O2 Zr1 O2 Ti2 2_677 2_677 -162.5(3)
O53 Zr1 O2 Ti2 2_677 2_677 9.6(2)
O61 Zr1 O2 Ti2 . 2_677 115.4(3)
O63 Zr1 O2 Ti2 2_677 2_677 -81.7(2)
O11 Zr1 O2 Ti2 . 2_677 -46.6(3)
O73 Zr1 O2 Ti2 . 2_677 64.9(3)
Ti2 Zr1 O2 Ti2 . 2_677 -168.3(2)
Ti3 Zr1 O2 Ti2 . 2_677 -113.8(3)
Zr1 Zr1 O2 Ti2 2_677 2_677 -162.5(3)
O1 Zr1 O2 Zr1 . 2_677 -12.8(2)
O2 Zr1 O2 Zr1 2_677 2_677 0.0
O53 Zr1 O2 Zr1 2_677 2_677 172.10(14)
O61 Zr1 O2 Zr1 . 2_677 -82.13(12)
O63 Zr1 O2 Zr1 2_677 2_677 80.74(12)
O11 Zr1 O2 Zr1 . 2_677 115.89(15)
O73 Zr1 O2 Zr1 . 2_677 -132.66(12)
Ti2 Zr1 O2 Zr1 . 2_677 -5.85(11)
Ti3 Zr1 O2 Zr1 . 2_677 48.7(4)
O31 Ti3 O11 C12 . . 4.4(4)
O1 Ti3 O11 C12 . . -173.3(4)
O71 Ti3 O11 C12 . . 97.7(4)
O41 Ti3 O11 C12 . . -84.0(4)
O45 Ti3 O11 C12 . . -166.3(5)
Zr1 Ti3 O11 C12 . . 178.2(4)
O31 Ti3 O11 Zr1 . . -173.82(13)
O1 Ti3 O11 Zr1 . . 8.46(11)
O71 Ti3 O11 Zr1 . . -80.51(13)
O41 Ti3 O11 Zr1 . . 97.77(12)
O45 Ti3 O11 Zr1 . . 15.5(5)
O2 Zr1 O11 C12 . . 25.2(4)
O1 Zr1 O11 C12 . . 173.3(3)
O2 Zr1 O11 C12 2_677 . 124.4(3)
O53 Zr1 O11 C12 2_677 . -29.8(3)
O61 Zr1 O11 C12 . . -127.3(3)
O63 Zr1 O11 C12 2_677 . 61.6(3)
O73 Zr1 O11 C12 . . -103.3(3)
Ti2 Zr1 O11 C12 . . 149.9(3)
Ti3 Zr1 O11 C12 . . -178.4(4)
Zr1 Zr1 O11 C12 2_677 . 86.5(3)
O2 Zr1 O11 Ti3 . . -156.34(12)
O1 Zr1 O11 Ti3 . . -8.23(10)
O2 Zr1 O11 Ti3 2_677 . -57.16(15)
O53 Zr1 O11 Ti3 2_677 . 148.59(14)
O61 Zr1 O11 Ti3 . . 51.2(2)
O63 Zr1 O11 Ti3 2_677 . -120.00(14)
O73 Zr1 O11 Ti3 . . 75.13(12)
Ti2 Zr1 O11 Ti3 . . -31.70(11)
Zr1 Zr1 O11 Ti3 2_677 . -95.12(14)
Ti3 O11 C12 C13 . . -69.9(5)
Zr1 O11 C12 C13 . . 108.0(4)
Ti3 O11 C12 C14 . . 57.9(6)
Zr1 O11 C12 C14 . . -124.2(4)
O2 Ti2 O21 C22 2_677 . 136.2(8)
O1 Ti2 O21 C22 . . -139.5(8)
O51 Ti2 O21 C22 . . 46.3(8)
O43 Ti2 O21 C22 . . 2.1(10)
O47 Ti2 O21 C22 . . -53.5(8)
Zr1 Ti2 O21 C22 . . 178.4(8)
Ti2 O21 C22 C24 . . 10.0(13)
Ti2 O21 C22 C23 . . -112.1(9)
O11 Ti3 O31 C32A . . -162(2)
O71 Ti3 O31 C32A . . 107(2)
O41 Ti3 O31 C32A . . -71(2)
O45 Ti3 O31 C32A . . 15(2)
Zr1 Ti3 O31 C32A . . -170(2)
O11 Ti3 O31 C32B . . -121.0(18)
O71 Ti3 O31 C32B . . 148.0(18)
O41 Ti3 O31 C32B . . -30.0(18)
O45 Ti3 O31 C32B . . 56.5(18)
Zr1 Ti3 O31 C32B . . -128.6(18)
C32B O31 C32A C33A . . 144(6)
Ti3 O31 C32A C33A . . -127(2)
C32B O31 C32A C34A . . 8(4)
Ti3 O31 C32A C34A . . 97(3)
C32A O31 C32B C33B . . 41(4)
Ti3 O31 C32B C33B . . -87(3)
C32A O31 C32B C34B . . -90(5)
Ti3 O31 C32B C34B . . 141.8(16)
O31 Ti3 O41 C42 . . -178.2(5)
O11 Ti3 O41 C42 . . -74.8(5)
O1 Ti3 O41 C42 . . 5.2(5)
O45 Ti3 O41 C42 . . 90.0(5)
Zr1 Ti3 O41 C42 . . -32.0(5)
Ti3 O41 C42 O43 . . -16.3(8)
Ti3 O41 C42 C44 . . 164.2(4)
O41 C42 O43 Ti2 . . -4.4(7)
C44 C42 O43 Ti2 . . 175.1(3)
O21 Ti2 O43 C42 . . -117.0(5)
O2 Ti2 O43 C42 2_677 . 107.6(4)
O1 Ti2 O43 C42 . . 25.9(4)
O51 Ti2 O43 C42 . . -162.4(4)
O47 Ti2 O43 C42 . . -60.3(4)
Zr1 Ti2 O43 C42 . . 66.6(4)
O31 Ti3 O45 C46 . . -144.2(4)
O11 Ti3 O45 C46 . . 26.7(8)
O1 Ti3 O45 C46 . . 33.7(4)
O71 Ti3 O45 C46 . . 122.6(4)
O41 Ti3 O45 C46 . . -56.2(4)
Zr1 Ti3 O45 C46 . . 39.1(5)
Ti3 O45 C46 O47 . . 1.5(8)
Ti3 O45 C46 C48 . . -178.0(4)
O45 C46 O47 Ti2 . . -34.4(8)
C48 C46 O47 Ti2 . . 145.1(4)
O21 Ti2 O47 C46 . . -89.8(5)
O2 Ti2 O47 C46 2_677 . 49.0(8)
O1 Ti2 O47 C46 . . 14.3(4)
O51 Ti2 O47 C46 . . -178.4(4)
O43 Ti2 O47 C46 . . 105.8(5)
Zr1 Ti2 O47 C46 . . 19.7(5)
O21 Ti2 O51 C52 . . 72.6(4)
O2 Ti2 O51 C52 2_677 . -29.3(4)
O1 Ti2 O51 C52 . . -83.8(6)
O43 Ti2 O51 C52 . . -120.6(4)
O47 Ti2 O51 C52 . . 161.3(3)
Zr1 Ti2 O51 C52 . . -37.8(4)
Ti2 O51 C52 O53 . . 11.2(6)
Ti2 O51 C52 C54 . . -167.8(3)
O51 C52 O53 Zr1 . 2_677 30.5(7)
C54 C52 O53 Zr1 . 2_677 -150.5(4)
O2 Zr1 O61 C62 . . 40.7(4)
O1 Zr1 O61 C62 . . -103.2(4)
O2 Zr1 O61 C62 2_677 . -33.6(4)
O53 Zr1 O61 C62 2_677 . 113.9(4)
O63 Zr1 O61 C62 2_677 . 7.5(5)
O11 Zr1 O61 C62 . . -156.4(3)
O73 Zr1 O61 C62 . . 179.0(4)
Ti2 Zr1 O61 C62 . . -68.1(4)
Ti3 Zr1 O61 C62 . . -127.5(3)
Zr1 Zr1 O61 C62 2_677 . 3.0(3)
Zr1 O61 C62 O63 . . -1.3(7)
Zr1 O61 C62 C64 . . 179.4(3)
O61 C62 O63 Zr1 . 2_677 -3.5(6)
C64 C62 O63 Zr1 . 2_677 175.7(3)
O31 Ti3 O71 C72 . . 137.7(4)
O11 Ti3 O71 C72 . . 34.3(4)
O1 Ti3 O71 C72 . . -45.7(4)
O45 Ti3 O71 C72 . . -130.5(4)
Zr1 Ti3 O71 C72 . . -8.3(4)
Ti3 O71 C72 O73 . . 8.2(7)
Ti3 O71 C72 C74 . . -170.9(4)
O71 C72 O73 Zr1 . . 0.2(7)
C74 C72 O73 Zr1 . . 179.2(4)
O2 Zr1 O73 C72 . . 175.9(4)
O1 Zr1 O73 C72 . . 29.9(4)
O2 Zr1 O73 C72 2_677 . 75.0(4)
O53 Zr1 O73 C72 2_677 . -126.6(4)
O61 Zr1 O73 C72 . . 122.7(4)
O63 Zr1 O73 C72 2_677 . -64.5(5)
O11 Zr1 O73 C72 . . -40.9(4)
Ti2 Zr1 O73 C72 . . 50.0(4)
Ti3 Zr1 O73 C72 . . -4.4(4)
Zr1 Zr1 O73 C72 2_677 . 129.2(4)
loop_
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1 PubChem 139072976
