#------------------------------------------------------------------------------
#$Date: 2019-11-24 22:00:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/67/4516793.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_4516793
loop_
_publ_author_name
'Yuan, Shuai'
'Qin, Jun-Sheng'
'Xu, Hai-Qun'
'Su, Jie'
'Rossi, Daniel'
'Chen, Yuanping'
'Zhang, Liangliang'
'Lollar, Christina'
'Wang, Qi'
'Jiang, Hai-Long'
'Son, Dong Hee'
'Xu, Hongyi'
'Huang, Zhehao'
'Zou, Xiaodong'
'Zhou, Hong-Cai'
_publ_section_title
;
 [Ti₈Zr₂O₁₂(COO)₁₆] Cluster:
 An Ideal Inorganic Building Unit for Photoactive Metal-Organic
 Frameworks.
;
_journal_issue                   1
_journal_name_full               'ACS central science'
_journal_page_first              105
_journal_page_last               111
_journal_paper_doi               10.1021/acscentsci.7b00497
_journal_volume                  4
_journal_year                    2018
_chemical_formula_moiety         'C128 H112 O44 Ti8 Zr2, 2(C3 H7 N O)'
_chemical_formula_sum            'C134 H126 N2 O46 Ti8 Zr2'
_chemical_formula_weight         3066.00
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.890(7)
_cell_length_b                   32.890(7)
_cell_length_c                   73.485(15)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.48
_cell_volume                     68843(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            118987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.663
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             28224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         17545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²+379.9355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9507
_reflns_number_total             17545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc7b00497_si_002.cif
_cod_data_source_block           '[Ti8Zr2O12(p-TolCOO)16]'
_cod_original_cell_volume        68844(31)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4516793
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C2BA(H2BA),
 C3AA(H3AA), C5BA(H5BA), C5AA(H5AA), C4AA(H4AA), C0BA(H0BA), C2(H2), C4CA(H4CA),
  C1CA(H1CA), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C32(H32), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C1AA(H1AA,H1AB,H1AC), C0CA(H0CA,H0CB,H0CC), C22(H22A,H22B,H22C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C1(H1A,H1B,H1C), C3(H3A,
 H3B,H3C), C4(H4A,H4B,H4C), C0AA(H0AA,H0AB,H0AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Zr1 Zr 0.11779(2) 0.44074(2) 0.05589(2) 0.02799(12) Uani 1 1 d . . .
Ti2 Ti 0.16415(3) 0.38219(3) 0.07033(2) 0.02706(19) Uani 1 1 d . . .
Ti3 Ti 0.01226(3) 0.38256(3) 0.07037(2) 0.0325(2) Uani 1 1 d . . .
Ti4 Ti 0.06532(3) 0.33486(3) 0.04212(2) 0.03020(19) Uani 1 1 d . . .
Ti5 Ti 0.11120(3) 0.42980(3) 0.09896(2) 0.0306(2) Uani 1 1 d . . .
O1 O 0.04869(10) 0.37932(10) 0.05086(4) 0.0307(7) Uani 1 1 d . . .
O2 O 0.15300(10) 0.51047(10) 0.06825(4) 0.0332(7) Uani 1 1 d . . .
O3 O 0.07192(10) 0.42852(10) 0.07970(4) 0.0303(7) Uani 1 1 d . . .
O4 O 0.12111(11) 0.3333 0.0833 0.0281(9) Uani 1 2 d S T P
O5 O 0.14883(10) 0.42712(10) 0.07968(4) 0.0291(7) Uani 1 1 d . . .
O6 O 0.04561(10) 0.29764(10) 0.06195(4) 0.0306(7) Uani 1 1 d . . .
O7 O 0.12651(10) 0.37976(10) 0.05038(4) 0.0286(7) Uani 1 1 d . . .
O0AA O 0.11748(11) 0.44049(11) 0.02603(4) 0.0360(7) Uani 1 1 d . . .
O10 O 0.19070(10) 0.47564(10) 0.04690(4) 0.0312(7) Uani 1 1 d . . .
O11 O 0.07992(10) 0.47497(10) 0.04687(4) 0.0365(8) Uani 1 1 d . . .
O12 O 0.15924(11) 0.43998(11) 0.11813(4) 0.0383(8) Uani 1 1 d . . .
O13 O 0.07030(11) 0.43851(11) 0.11826(4) 0.0381(8) Uani 1 1 d . . .
O14 O 0.22262(10) 0.43346(10) 0.05667(4) 0.0323(7) Uani 1 1 d . . .
O15 O -0.04998(11) 0.33778(11) 0.05848(5) 0.0419(8) Uani 1 1 d . . .
O16 O 0.14725(11) 0.50275(10) 0.09846(4) 0.0364(8) Uani 1 1 d . . .
O17 O 0.21158(10) 0.39319(11) 0.08974(4) 0.0394(8) Uani 1 1 d . . .
O18 O 0.00576(12) 0.3333 0.0833 0.0324(10) Uani 1 2 d S T P
O20 O 0.18309(10) 0.33642(11) 0.05866(4) 0.0356(7) Uani 1 1 d . . .
O21 O -0.02696(11) 0.39231(11) 0.09002(5) 0.0428(8) Uani 1 1 d . . .
O6BA O 0.00273(11) 0.29259(11) 0.03082(4) 0.0402(8) Uani 1 1 d . . .
O23 O 0.00508(11) 0.43395(11) 0.05609(5) 0.0399(8) Uani 1 1 d . . .
O25 O 0.08789(11) 0.29237(11) 0.03158(4) 0.0386(8) Uani 1 1 d . . .
O2AA O 0.08067(12) 0.36590(12) 0.01671(5) 0.0415(8) Uani 1 1 d . . .
C1BA C 0.21330(15) 0.36975(15) 0.10314(6) 0.0306(10) Uani 1 1 d . . .
C7BA C 0.16167(16) 0.41549(16) 0.13083(7) 0.0350(11) Uani 1 1 d . . .
C7AA C 0.04419(16) 0.41146(16) 0.13080(7) 0.0340(11) Uani 1 1 d . . .
C3BA C 0.20462(16) 0.43673(17) 0.14218(7) 0.0386(12) Uani 1 1 d . . .
C8BA C 0.25794(15) 0.39173(16) 0.11336(7) 0.0349(11) Uani 1 1 d . . .
C4BA C 0.18800(16) 0.57896(15) 0.08579(7) 0.0353(11) Uani 1 1 d . . .
C9BA C 0.26836(15) 0.49996(15) 0.03825(6) 0.0321(10) Uani 1 1 d . . .
C8AA C 0.22454(15) 0.46748(15) 0.04785(6) 0.0298(10) Uani 1 1 d . . .
C35 C -0.08598(16) 0.30012(17) 0.06396(7) 0.0399(12) Uani 1 1 d . . .
C36 C -0.13078(17) 0.28794(17) 0.05443(8) 0.0450(13) Uani 1 1 d . . .
C37 C 0.16096(15) 0.52707(15) 0.08417(7) 0.0343(11) Uani 1 1 d . . .
C38 C 0.11012(19) 0.4270(2) -0.00534(7) 0.0461(13) Uani 1 1 d . . .
C9AA C 0.10235(17) 0.40998(18) 0.01369(7) 0.0379(11) Uani 1 1 d . . .
C40 C 0.01258(16) 0.42350(15) 0.14080(6) 0.0343(11) Uani 1 1 d . . .
C41 C 0.03744(17) 0.46605(16) 0.04685(7) 0.0379(11) Uani 1 1 d . . .
C42 C 0.23794(17) 0.67732(16) 0.08811(8) 0.0451(13) Uani 1 1 d . . .
C43 C 0.02827(16) 0.49783(16) 0.03528(7) 0.0369(11) Uani 1 1 d . . .
C44 C 0.30620(16) 0.49183(17) 0.03809(7) 0.0408(12) Uani 1 1 d . . .
H44 H 0.3039 0.4652 0.0441 0.049 Uiso 1 1 calc R . .
C45 C 0.26310(18) 0.37324(19) 0.12925(9) 0.0549(15) Uani 1 1 d . . .
H45 H 0.2376 0.3452 0.1340 0.066 Uiso 1 1 calc R . .
C46 C 0.21416(18) 0.64998(18) 0.10292(8) 0.0494(14) Uani 1 1 d . . .
H46 H 0.2142 0.6648 0.1140 0.059 Uiso 1 1 calc R . .
C47 C 0.27245(17) 0.53841(16) 0.02928(7) 0.0425(12) Uani 1 1 d . . .
H47 H 0.2467 0.5439 0.0292 0.051 Uiso 1 1 calc R . .
C48 C 0.13154(19) 0.4741(2) -0.00902(8) 0.0545(15) Uani 1 1 d . . .
H48 H 0.1417 0.4963 0.0006 0.065 Uiso 1 1 calc R . .
C49 C -0.01328(17) 0.39565(16) 0.15535(7) 0.0412(12) Uani 1 1 d . . .
H49 H -0.0116 0.3685 0.1584 0.049 Uiso 1 1 calc R . .
C2BA C 0.21165(17) 0.60624(17) 0.07073(7) 0.0430(12) Uani 1 1 d . . .
H2BA H 0.2107 0.5915 0.0595 0.052 Uiso 1 1 calc R . .
C3AA C 0.00903(17) 0.46212(17) 0.13623(7) 0.0422(12) Uani 1 1 d . . .
H3AA H 0.0261 0.4811 0.1262 0.051 Uiso 1 1 calc R . .
C5BA C -0.01936(18) 0.47338(18) 0.14632(8) 0.0505(14) Uani 1 1 d . . .
H5BA H -0.0220 0.4999 0.1429 0.061 Uiso 1 1 calc R . .
C5AA C 0.23652(18) 0.65464(17) 0.07197(8) 0.0467(13) Uani 1 1 d . . .
H5AA H 0.2529 0.6727 0.0616 0.056 Uiso 1 1 calc R . .
C4AA C -0.0413(2) 0.40732(18) 0.16533(8) 0.0541(15) Uani 1 1 d . . .
H4AA H -0.0591 0.3879 0.1752 0.065 Uiso 1 1 calc R . .
C6AA C -0.04406(19) 0.44693(18) 0.16123(8) 0.0547(16) Uani 1 1 d . . .
C0BA C 0.19019(17) 0.60128(17) 0.10203(7) 0.0425(12) Uani 1 1 d . . .
H0BA H 0.1753 0.5833 0.1126 0.051 Uiso 1 1 calc R . .
C1AA C 0.2642(2) 0.73045(17) 0.08908(9) 0.0578(15) Uani 1 1 d . . .
H1AA H 0.2417 0.7415 0.0905 0.087 Uiso 1 1 calc GR . .
H1AB H 0.2823 0.7434 0.0779 0.087 Uiso 1 1 calc GR . .
H1AC H 0.2856 0.7408 0.0995 0.087 Uiso 1 1 calc GR . .
N1 N 0.04734(18) 0.56017(17) 0.07923(7) 0.0597(13) Uani 1 1 d . . .
C2 C 0.06011(17) 0.52375(18) 0.02180(7) 0.0452(13) Uani 1 1 d . . .
H2 H 0.0869 0.5204 0.0199 0.054 Uiso 1 1 calc R . .
C3CA C 0.01572(19) 0.56061(18) 0.01377(8) 0.0485(14) Uani 1 1 d . . .
C4CA C 0.24219(18) 0.48027(19) 0.13766(8) 0.0494(13) Uani 1 1 d . . .
H4CA H 0.2415 0.4955 0.1268 0.059 Uiso 1 1 calc R . .
C1CA C 0.05353(18) 0.55436(18) 0.01105(8) 0.0506(14) Uani 1 1 d . . .
H1CA H 0.0754 0.5713 0.0017 0.061 Uiso 1 1 calc R . .
C6 C 0.35140(18) 0.5617(2) 0.02024(8) 0.0542(15) Uani 1 1 d . . .
C7 C 0.31371(19) 0.56948(19) 0.02030(8) 0.0530(15) Uani 1 1 d . . .
H7 H 0.3160 0.5960 0.0142 0.064 Uiso 1 1 calc R . .
C8 C 0.29656(17) 0.43217(18) 0.10661(8) 0.0487(14) Uani 1 1 d . . .
H8 H 0.2934 0.4456 0.0956 0.058 Uiso 1 1 calc R . .
C9 C 0.34687(18) 0.52275(19) 0.02914(8) 0.0520(15) Uani 1 1 d . . .
H9 H 0.3725 0.5171 0.0291 0.062 Uiso 1 1 calc R . .
C10 C -0.1308(2) 0.3162(2) 0.04060(8) 0.0534(15) Uani 1 1 d . . .
H10 H -0.1024 0.3432 0.0370 0.064 Uiso 1 1 calc R . .
C11 C 0.1382(2) 0.4891(3) -0.02685(10) 0.083(2) Uani 1 1 d . . .
H11 H 0.1523 0.5217 -0.0294 0.100 Uiso 1 1 calc R . .
C0CA C 0.3970(2) 0.5958(2) 0.01088(10) 0.080(2) Uani 1 1 d . . .
H0CA H 0.4030 0.5798 0.0009 0.121 Uiso 1 1 calc GR . .
H0CB H 0.4229 0.6073 0.0197 0.121 Uiso 1 1 calc GR . .
H0CC H 0.3947 0.6223 0.0060 0.121 Uiso 1 1 calc GR . .
C13 C -0.17242(18) 0.24856(19) 0.05948(9) 0.0609(17) Uani 1 1 d . . .
H13 H -0.1728 0.2286 0.0689 0.073 Uiso 1 1 calc R . .
C14 C -0.01058(18) 0.50256(19) 0.03758(8) 0.0516(14) Uani 1 1 d . . .
H14 H -0.0335 0.4842 0.0464 0.062 Uiso 1 1 calc R . .
C15 C 0.2454(2) 0.4372(2) 0.16934(10) 0.074(2) Uani 1 1 d . . .
H15 H 0.2462 0.4224 0.1803 0.089 Uiso 1 1 calc R . .
C16 C -0.0162(2) 0.5341(2) 0.02696(9) 0.0633(17) Uani 1 1 d . . .
H16 H -0.0429 0.5376 0.0289 0.076 Uiso 1 1 calc R . .
C17 C 0.3059(2) 0.3955(2) 0.13861(10) 0.0703(19) Uani 1 1 d . . .
H17 H 0.3086 0.3832 0.1500 0.084 Uiso 1 1 calc R . .
C18 C 0.2065(2) 0.41479(19) 0.15802(8) 0.0528(15) Uani 1 1 d . . .
H18 H 0.1813 0.3846 0.1611 0.063 Uiso 1 1 calc R . .
C19 C -0.1725(2) 0.3051(2) 0.03189(10) 0.0716(19) Uani 1 1 d . . .
H19 H -0.1721 0.3244 0.0222 0.086 Uiso 1 1 calc R . .
C20 C 0.3393(2) 0.4533(2) 0.11549(10) 0.0654(18) Uani 1 1 d . . .
H20 H 0.3653 0.4804 0.1104 0.079 Uiso 1 1 calc R . .
C21 C 0.3443(2) 0.4351(2) 0.13159(11) 0.070(2) Uani 1 1 d . . .
C22 C 0.0881(2) 0.5888(2) 0.06781(9) 0.079(2) Uani 1 1 d . . .
H22A H 0.1150 0.6092 0.0755 0.119 Uiso 1 1 calc GR . .
H22B H 0.0812 0.6081 0.0596 0.119 Uiso 1 1 calc GR . .
H22C H 0.0956 0.5683 0.0606 0.119 Uiso 1 1 calc GR . .
C23 C 0.2808(2) 0.5014(2) 0.14914(9) 0.0675(18) Uani 1 1 d . . .
H23 H 0.3065 0.5312 0.1460 0.081 Uiso 1 1 calc R . .
C24 C 0.0966(3) 0.3952(3) -0.01941(9) 0.075(2) Uani 1 1 d . . .
H24 H 0.0818 0.3625 -0.0169 0.090 Uiso 1 1 calc R . .
C26 C 0.2829(2) 0.4806(2) 0.16484(11) 0.074(2) Uani 1 1 d . . .
C27 C -0.0737(3) 0.4606(2) 0.17261(11) 0.095(3) Uani 1 1 d . . .
H27A H -0.0570 0.4755 0.1839 0.143 Uiso 1 1 calc GR . .
H27B H -0.1036 0.4325 0.1755 0.143 Uiso 1 1 calc GR . .
H27C H -0.0797 0.4827 0.1658 0.143 Uiso 1 1 calc GR . .
C28 C 0.0503(2) 0.5271(2) 0.09108(10) 0.078(2) Uani 1 1 d . . .
H28A H 0.0589 0.5072 0.0840 0.117 Uiso 1 1 calc GR . .
H28B H 0.0198 0.5074 0.0970 0.117 Uiso 1 1 calc GR . .
H28C H 0.0742 0.5440 0.1004 0.117 Uiso 1 1 calc GR . .
C29 C 0.1245(3) 0.4572(4) -0.04104(11) 0.094(3) Uani 1 1 d . . .
C30 C -0.2142(2) 0.2670(2) 0.03697(11) 0.080(2) Uani 1 1 d . . .
O31 O -0.0268(2) 0.5394(3) 0.08752(10) 0.129(2) Uani 1 1 d . . .
C32 C -0.2136(2) 0.2386(2) 0.05063(11) 0.078(2) Uani 1 1 d . . .
H32 H -0.2421 0.2114 0.0541 0.093 Uiso 1 1 calc R . .
C33 C 0.0090(3) 0.5622(3) 0.07842(13) 0.099(3) Uani 1 1 d . . .
H33 H 0.0085 0.5837 0.0699 0.118 Uiso 1 1 calc R . .
C34 C 0.1046(4) 0.4109(4) -0.03718(11) 0.108(3) Uani 1 1 d . . .
H34 H 0.0961 0.3889 -0.0468 0.130 Uiso 1 1 calc R . .
C39 C 0.1321(3) 0.4742(4) -0.06076(10) 0.139(4) Uani 1 1 d . . .
H39A H 0.1129 0.4887 -0.0633 0.209 Uiso 1 1 calc GR . .
H39B H 0.1229 0.4474 -0.0689 0.209 Uiso 1 1 calc GR . .
H39C H 0.1653 0.4973 -0.0627 0.209 Uiso 1 1 calc GR . .
C1 C 0.0095(2) 0.5951(2) 0.00230(11) 0.079(2) Uani 1 1 d . . .
H1A H 0.0103 0.6196 0.0101 0.118 Uiso 1 1 calc GR . .
H1B H -0.0207 0.5787 -0.0040 0.118 Uiso 1 1 calc GR . .
H1C H 0.0350 0.6095 -0.0066 0.118 Uiso 1 1 calc GR . .
C3 C 0.3909(3) 0.4598(3) 0.14183(14) 0.130(4) Uani 1 1 d . . .
H3A H 0.3865 0.4467 0.1541 0.195 Uiso 1 1 calc GR . .
H3B H 0.4018 0.4935 0.1426 0.195 Uiso 1 1 calc GR . .
H3C H 0.4142 0.4550 0.1353 0.195 Uiso 1 1 calc GR . .
C4 C 0.3253(3) 0.5041(3) 0.17702(13) 0.130(4) Uani 1 1 d . . .
H4A H 0.3155 0.5069 0.1893 0.196 Uiso 1 1 calc GR . .
H4B H 0.3472 0.5354 0.1723 0.196 Uiso 1 1 calc GR . .
H4C H 0.3408 0.4853 0.1774 0.196 Uiso 1 1 calc GR . .
C0AA C -0.2594(3) 0.2563(3) 0.02749(14) 0.124(4) Uani 1 1 d . . .
H0AA H -0.2545 0.2841 0.0208 0.186 Uiso 1 1 calc GR . .
H0AB H -0.2842 0.2478 0.0366 0.186 Uiso 1 1 calc GR . .
H0AC H -0.2686 0.2301 0.0190 0.186 Uiso 1 1 calc GR . .
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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ti2 Zr1 Ti3 103.46(2) . .
Ti2 Zr1 Ti4 66.72(2) . .
Ti2 Zr1 Ti5 68.00(2) . .
Ti4 Zr1 Ti3 67.54(2) . .
Ti5 Zr1 Ti3 66.95(2) . .
Ti5 Zr1 Ti4 102.93(2) . .
O1 Zr1 Ti2 95.07(8) . .
O1 Zr1 Ti3 35.65(8) . .
O1 Zr1 Ti4 36.04(8) . .
O1 Zr1 Ti5 94.76(8) . .
O1 Zr1 O3 70.53(11) . .
O1 Zr1 O7 71.10(10) . .
O1 Zr1 O0AA 80.03(12) . .
O2 Zr1 Ti2 109.54(8) . .
O2 Zr1 Ti3 109.73(8) . .
O2 Zr1 Ti4 173.97(9) . .
O2 Zr1 Ti5 71.07(9) . .
O2 Zr1 O1 143.15(11) . .
O2 Zr1 O3 79.49(11) . .
O2 Zr1 O7 142.30(11) . .
O2 Zr1 O0AA 114.75(12) . .
O3 Zr1 Ti2 96.67(8) . .
O3 Zr1 Ti3 35.84(8) . .
O3 Zr1 Ti4 96.04(7) . .
O3 Zr1 Ti5 35.97(8) . .
O5 Zr1 Ti2 36.10(8) . .
O5 Zr1 Ti3 95.17(8) . .
O5 Zr1 Ti4 94.79(8) . .
O5 Zr1 Ti5 36.05(8) . .
O5 Zr1 O1 108.81(11) . .
O5 Zr1 O2 79.96(11) . .
O5 Zr1 O3 71.07(11) . .
O5 Zr1 O7 70.89(11) . .
O5 Zr1 O0AA 143.37(11) . .
O7 Zr1 Ti2 35.76(8) . .
O7 Zr1 Ti3 96.49(7) . .
O7 Zr1 Ti4 35.94(7) . .
O7 Zr1 Ti5 96.47(8) . .
O7 Zr1 O3 111.58(10) . .
O0AA Zr1 Ti2 109.53(8) . .
O0AA Zr1 Ti3 109.23(8) . .
O0AA Zr1 Ti4 71.26(9) . .
O0AA Zr1 Ti5 174.13(9) . .
O0AA Zr1 O3 142.07(11) . .
O0AA Zr1 O7 79.33(11) . .
O10 Zr1 Ti2 71.67(8) . .
O10 Zr1 Ti3 175.10(8) . .
O10 Zr1 Ti4 109.37(8) . .
O10 Zr1 Ti5 110.86(8) . .
O10 Zr1 O1 142.74(11) . .
O10 Zr1 O2 72.95(11) . .
O10 Zr1 O3 143.74(11) . .
O10 Zr1 O5 81.16(11) . .
O10 Zr1 O7 79.27(11) . .
O10 Zr1 O0AA 72.58(12) . .
O11 Zr1 Ti2 174.54(8) . .
O11 Zr1 Ti3 71.17(8) . .
O11 Zr1 Ti4 109.54(9) . .
O11 Zr1 Ti5 109.90(9) . .
O11 Zr1 O1 79.98(11) . .
O11 Zr1 O2 73.82(12) . .
O11 Zr1 O3 79.56(11) . .
O11 Zr1 O5 143.59(12) . .
O11 Zr1 O7 142.24(12) . .
O11 Zr1 O0AA 72.05(12) . .
O11 Zr1 O10 113.69(11) . .
Zr1 Ti2 Ti2 128.444(16) . 17_554
O4 Ti2 Zr1 108.51(12) . .
O4 Ti2 Ti2 19.94(12) . 17_554
O4 Ti2 O5 96.08(12) . .
O4 Ti2 O7 99.66(12) . .
O4 Ti2 O14 168.58(15) . .
O4 Ti2 O17 88.70(13) . .
O4 Ti2 O20 87.66(12) . .
O5 Ti2 Zr1 42.24(9) . .
O5 Ti2 Ti2 110.40(9) . 17_554
O5 Ti2 O14 92.35(12) . .
O5 Ti2 O17 94.98(13) . .
O5 Ti2 O20 176.04(13) . .
O7 Ti2 Zr1 42.75(9) . .
O7 Ti2 Ti2 114.07(9) . 17_554
O7 Ti2 O5 83.77(13) . .
O7 Ti2 O14 88.87(12) . .
O7 Ti2 O17 171.63(13) . .
O7 Ti2 O20 94.36(13) . .
O14 Ti2 Zr1 82.90(8) . .
O14 Ti2 Ti2 148.64(8) . 17_554
O14 Ti2 O20 84.11(12) . .
O17 Ti2 Zr1 133.85(10) . .
O17 Ti2 Ti2 74.14(9) . 17_554
O17 Ti2 O14 82.90(12) . .
O17 Ti2 O20 86.36(13) . .
O20 Ti2 Zr1 135.15(10) . .
O20 Ti2 Ti2 73.55(9) . 17_554
Zr1 Ti3 Ti3 128.056(16) . 17_554
O1 Ti3 Zr1 42.05(9) . .
O1 Ti3 Ti3 112.49(9) . 17_554
O1 Ti3 O3 83.58(13) . .
O1 Ti3 O15 94.00(14) . .
O1 Ti3 O21 173.65(13) . .
O1 Ti3 O23 89.77(13) . .
O3 Ti3 Zr1 42.75(9) . .
O3 Ti3 Ti3 111.46(10) . 17_554
O3 Ti3 O15 174.68(14) . .
O3 Ti3 O21 95.78(13) . .
O3 Ti3 O23 91.54(12) . .
O15 Ti3 Zr1 133.78(11) . .
O15 Ti3 Ti3 73.84(10) . 17_554
O15 Ti3 O21 86.10(14) . .
O15 Ti3 O23 83.69(13) . .
O18 Ti3 Zr1 108.70(12) . .
O18 Ti3 Ti3 19.36(12) . 17_554
O18 Ti3 O1 98.23(13) . .
O18 Ti3 O3 97.79(13) . .
O18 Ti3 O15 87.24(13) . .
O18 Ti3 O21 88.11(13) . .
O18 Ti3 O23 168.31(15) . .
O21 Ti3 Zr1 135.73(10) . .
O21 Ti3 Ti3 73.65(9) . 17_554
O21 Ti3 O23 83.93(13) . .
O23 Ti3 Zr1 82.95(9) . .
O23 Ti3 Ti3 148.99(9) . 17_554
Zr1 Ti4 Ti5 127.48(3) . 17_554
O1 Ti4 Zr1 42.38(9) . .
O1 Ti4 Ti5 110.58(9) . 17_554
O1 Ti4 O6BA 94.74(13) . .
O1 Ti4 O25 174.84(13) . .
O1 Ti4 O2AA 91.06(13) . .
O6 Ti4 Zr1 107.48(10) . .
O6 Ti4 Ti5 20.00(9) . 17_554
O6 Ti4 O1 96.00(13) . .
O6 Ti4 O7 98.67(13) . .
O6 Ti4 O6BA 88.15(13) . .
O6 Ti4 O25 88.40(13) . .
O6 Ti4 O2AA 169.22(14) . .
O7 Ti4 Zr1 42.72(8) . .
O7 Ti4 Ti5 112.91(9) . 17_554
O7 Ti4 O1 83.99(12) . .
O7 Ti4 O6BA 173.15(14) . .
O7 Ti4 O25 92.69(13) . .
O7 Ti4 O2AA 90.14(13) . .
O6BA Ti4 Zr1 134.40(10) . .
O6BA Ti4 Ti5 73.85(10) . 17_554
O6BA Ti4 O25 88.09(14) . .
O6BA Ti4 O2AA 83.14(14) . .
O25 Ti4 Zr1 133.50(9) . .
O25 Ti4 Ti5 74.35(9) . 17_554
O25 Ti4 O2AA 84.98(13) . .
O2AA Ti4 Zr1 83.22(9) . .
O2AA Ti4 Ti5 149.28(10) . 17_554
Zr1 Ti5 Ti4 129.56(3) . 17_554
O3 Ti5 Zr1 43.05(9) . .
O3 Ti5 Ti4 114.21(9) . 17_554
O3 Ti5 O5 84.00(13) . .
O3 Ti5 O12 172.16(13) . .
O3 Ti5 O13 91.82(13) . .
O3 Ti5 O16 90.08(13) . .
O5 Ti5 Zr1 42.16(9) . .
O5 Ti5 Ti4 111.73(9) . 17_554
O5 Ti5 O12 93.08(13) . .
O5 Ti5 O13 173.74(13) . .
O5 Ti5 O16 91.78(12) . .
O6 Ti5 Zr1 109.34(10) 17_554 .
O6 Ti5 Ti4 20.24(10) 17_554 17_554
O6 Ti5 O3 99.43(13) 17_554 .
O6 Ti5 O5 97.53(13) 17_554 .
O6 Ti5 O12 88.15(13) 17_554 .
O6 Ti5 O13 87.73(13) 17_554 .
O6 Ti5 O16 167.30(14) 17_554 .
O12 Ti5 Zr1 132.30(10) . .
O12 Ti5 Ti4 73.63(9) . 17_554
O12 Ti5 O13 90.46(14) . .
O12 Ti5 O16 82.72(13) . .
O13 Ti5 Zr1 132.69(10) . .
O13 Ti5 Ti4 74.23(9) . 17_554
O13 Ti5 O16 83.55(12) . .
O16 Ti5 Zr1 83.36(9) . .
O16 Ti5 Ti4 147.07(10) . 17_554
Ti3 O1 Zr1 102.30(13) . .
Ti3 O1 Ti4 136.44(16) . .
Ti4 O1 Zr1 101.58(12) . .
C37 O2 Zr1 136.5(3) . .
Ti3 O3 Zr1 101.41(13) . .
Ti5 O3 Zr1 100.98(12) . .
Ti5 O3 Ti3 134.65(16) . .
Ti2 O4 Ti2 140.1(2) . 17_554
Ti2 O5 Zr1 101.66(13) . .
Ti2 O5 Ti5 136.78(16) . .
Ti5 O5 Zr1 101.78(13) . .
Ti5 O6 Ti4 139.76(18) 17_554 .
Ti2 O7 Zr1 101.49(13) . .
Ti2 O7 Ti4 133.96(16) . .
Ti4 O7 Zr1 101.34(12) . .
C9AA O0AA Zr1 136.4(3) . .
C8AA O10 Zr1 136.2(3) . .
C41 O11 Zr1 137.0(3) . .
C7BA O12 Ti5 134.9(3) . .
C7AA O13 Ti5 131.2(3) . .
C8AA O14 Ti2 125.6(3) . .
C35 O15 Ti3 132.7(3) . .
C37 O16 Ti5 124.4(3) . .
C1BA O17 Ti2 135.1(3) . .
Ti3 O18 Ti3 141.3(2) 17_554 .
C1BA O20 Ti2 132.5(3) 17_554 .
C35 O21 Ti3 132.5(3) 17_554 .
C7AA O6BA Ti4 134.4(3) 17_554 .
C41 O23 Ti3 123.8(3) . .
C7BA O25 Ti4 132.5(3) 17_554 .
C9AA O2AA Ti4 125.4(3) . .
O17 C1BA C8BA 115.6(4) . .
O20 C1BA O17 124.5(4) 17_554 .
O20 C1BA C8BA 119.9(4) 17_554 .
O12 C7BA O25 124.6(4) . 17_554
O12 C7BA C3BA 117.8(4) . .
O25 C7BA C3BA 117.5(4) 17_554 .
O13 C7AA O6BA 124.5(4) . 17_554
O13 C7AA C40 119.5(4) . .
O6BA C7AA C40 115.9(4) 17_554 .
C4CA C3BA C7BA 120.0(5) . .
C4CA C3BA C18 119.3(5) . .
C18 C3BA C7BA 120.5(5) . .
C45 C8BA C1BA 122.1(4) . .
C45 C8BA C8 118.2(4) . .
C8 C8BA C1BA 119.7(4) . .
C2BA C4BA C37 119.9(4) . .
C0BA C4BA C37 121.4(5) . .
C0BA C4BA C2BA 118.7(4) . .
C44 C9BA C8AA 120.5(4) . .
C47 C9BA C8AA 120.5(4) . .
C47 C9BA C44 119.1(4) . .
O10 C8AA C9BA 117.6(4) . .
O14 C8AA O10 123.5(4) . .
O14 C8AA C9BA 118.9(4) . .
O15 C35 C36 115.1(4) . .
O21 C35 O15 125.0(4) 17_554 .
O21 C35 C36 119.9(4) 17_554 .
C10 C36 C35 119.9(5) . .
C10 C36 C13 119.6(5) . .
C13 C36 C35 120.4(5) . .
O2 C37 C4BA 116.6(4) . .
O16 C37 O2 124.6(4) . .
O16 C37 C4BA 118.9(5) . .
C48 C38 C9AA 120.6(5) . .
C48 C38 C24 120.0(6) . .
C24 C38 C9AA 119.4(6) . .
O0AA C9AA O2AA 123.8(5) . .
O0AA C9AA C38 117.1(5) . .
O2AA C9AA C38 119.2(5) . .
C49 C40 C7AA 119.1(4) . .
C3AA C40 C7AA 121.5(4) . .
C3AA C40 C49 119.4(4) . .
O11 C41 C43 114.9(4) . .
O23 C41 O11 124.2(4) . .
O23 C41 C43 120.9(4) . .
C46 C42 C5AA 117.9(5) . .
C46 C42 C1AA 121.7(5) . .
C5AA C42 C1AA 120.4(5) . .
C2 C43 C41 119.0(4) . .
C14 C43 C41 122.4(5) . .
C14 C43 C2 118.6(5) . .
C9BA C44 H44 120.3 . .
C9 C44 C9BA 119.5(5) . .
C9 C44 H44 120.3 . .
C8BA C45 H45 119.9 . .
C8BA C45 C17 120.2(5) . .
C17 C45 H45 119.9 . .
C42 C46 H46 119.2 . .
C42 C46 C0BA 121.7(5) . .
C0BA C46 H46 119.2 . .
C9BA C47 H47 119.5 . .
C9BA C47 C7 121.0(5) . .
C7 C47 H47 119.5 . .
C38 C48 H48 120.3 . .
C38 C48 C11 119.5(7) . .
C11 C48 H48 120.3 . .
C40 C49 H49 119.9 . .
C4AA C49 C40 120.1(5) . .
C4AA C49 H49 119.9 . .
C4BA C2BA H2BA 119.7 . .
C5AA C2BA C4BA 120.6(5) . .
C5AA C2BA H2BA 119.7 . .
C40 C3AA H3AA 120.0 . .
C40 C3AA C5BA 119.9(5) . .
C5BA C3AA H3AA 120.0 . .
C3AA C5BA H5BA 119.3 . .
C3AA C5BA C6AA 121.4(5) . .
C6AA C5BA H5BA 119.3 . .
C42 C5AA H5AA 119.5 . .
C2BA C5AA C42 121.1(5) . .
C2BA C5AA H5AA 119.5 . .
C49 C4AA H4AA 119.5 . .
C49 C4AA C6AA 121.0(5) . .
C6AA C4AA H4AA 119.5 . .
C5BA C6AA C4AA 118.1(5) . .
C5BA C6AA C27 120.9(5) . .
C4AA C6AA C27 121.0(5) . .
C4BA C0BA C46 120.1(5) . .
C4BA C0BA H0BA 120.0 . .
C46 C0BA H0BA 120.0 . .
C42 C1AA H1AA 109.5 . .
C42 C1AA H1AB 109.5 . .
C42 C1AA H1AC 109.5 . .
H1AA C1AA H1AB 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
C28 N1 C22 116.7(6) . .
C33 N1 C22 123.0(7) . .
C33 N1 C28 120.3(6) . .
C43 C2 H2 119.5 . .
C1CA C2 C43 120.9(5) . .
C1CA C2 H2 119.5 . .
C1CA C3CA C16 118.1(5) . .
C1CA C3CA C1 120.4(6) . .
C16 C3CA C1 121.6(5) . .
C3BA C4CA H4CA 120.2 . .
C3BA C4CA C23 119.5(5) . .
C23 C4CA H4CA 120.2 . .
C2 C1CA H1CA 119.7 . .
C3CA C1CA C2 120.7(5) . .
C3CA C1CA H1CA 119.7 . .
C7 C6 C0CA 120.8(5) . .
C9 C6 C7 118.6(5) . .
C9 C6 C0CA 120.6(5) . .
C47 C7 H7 120.0 . .
C6 C7 C47 120.1(5) . .
C6 C7 H7 120.0 . .
C8BA C8 H8 119.2 . .
C20 C8 C8BA 121.7(5) . .
C20 C8 H8 119.2 . .
C44 C9 C6 121.8(5) . .
C44 C9 H9 119.1 . .
C6 C9 H9 119.1 . .
C36 C10 H10 120.0 . .
C36 C10 C19 119.9(6) . .
C19 C10 H10 120.0 . .
C48 C11 H11 119.6 . .
C48 C11 C29 120.7(8) . .
C29 C11 H11 119.6 . .
C6 C0CA H0CA 109.5 . .
C6 C0CA H0CB 109.5 . .
C6 C0CA H0CC 109.5 . .
H0CA C0CA H0CB 109.5 . .
H0CA C0CA H0CC 109.5 . .
H0CB C0CA H0CC 109.5 . .
C36 C13 H13 120.4 . .
C36 C13 C32 119.2(6) . .
C32 C13 H13 120.4 . .
C43 C14 H14 120.1 . .
C43 C14 C16 119.8(5) . .
C16 C14 H14 120.1 . .
C18 C15 H15 119.5 . .
C26 C15 H15 119.5 . .
C26 C15 C18 121.0(6) . .
C3CA C16 C14 121.8(5) . .
C3CA C16 H16 119.1 . .
C14 C16 H16 119.1 . .
C45 C17 H17 119.5 . .
C21 C17 C45 121.0(6) . .
C21 C17 H17 119.5 . .
C3BA C18 C15 119.7(5) . .
C3BA C18 H18 120.1 . .
C15 C18 H18 120.1 . .
C10 C19 H19 119.3 . .
C30 C19 C10 121.4(6) . .
C30 C19 H19 119.3 . .
C8 C20 H20 120.0 . .
C21 C20 C8 120.1(6) . .
C21 C20 H20 120.0 . .
C17 C21 C3 121.2(6) . .
C20 C21 C17 118.7(5) . .
C20 C21 C3 120.0(6) . .
N1 C22 H22A 109.5 . .
N1 C22 H22B 109.5 . .
N1 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C4CA C23 H23 119.1 . .
C26 C23 C4CA 121.8(6) . .
C26 C23 H23 119.1 . .
C38 C24 H24 120.1 . .
C38 C24 C34 119.7(8) . .
C34 C24 H24 120.1 . .
C15 C26 C4 120.5(7) . .
C23 C26 C15 118.6(6) . .
C23 C26 C4 120.9(7) . .
C6AA C27 H27A 109.5 . .
C6AA C27 H27B 109.5 . .
C6AA C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N1 C28 H28A 109.5 . .
N1 C28 H28B 109.5 . .
N1 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C11 C29 C39 120.4(10) . .
C34 C29 C11 119.1(7) . .
C34 C29 C39 120.5(10) . .
C19 C30 C32 118.2(6) . .
C19 C30 C0AA 120.3(7) . .
C32 C30 C0AA 121.6(7) . .
C13 C32 H32 119.2 . .
C30 C32 C13 121.7(6) . .
C30 C32 H32 119.2 . .
N1 C33 H33 116.6 . .
O31 C33 N1 126.9(9) . .
O31 C33 H33 116.6 . .
C24 C34 H34 119.5 . .
C29 C34 C24 121.0(8) . .
C29 C34 H34 119.5 . .
C29 C39 H39A 109.5 . .
C29 C39 H39B 109.5 . .
C29 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C3CA C1 H1A 109.5 . .
C3CA C1 H1B 109.5 . .
C3CA C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C21 C3 H3A 109.5 . .
C21 C3 H3B 109.5 . .
C21 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C26 C4 H4A 109.5 . .
C26 C4 H4B 109.5 . .
C26 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C30 C0AA H0AA 109.5 . .
C30 C0AA H0AB 109.5 . .
C30 C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Ti2 3.1775(10) .
Zr1 Ti3 3.1934(11) .
Zr1 Ti4 3.1812(11) .
Zr1 Ti5 3.1806(12) .
Zr1 O1 2.189(3) .
Zr1 O2 2.184(3) .
Zr1 O3 2.211(3) .
Zr1 O5 2.181(3) .
Zr1 O7 2.201(3) .
Zr1 O0AA 2.194(3) .
Zr1 O10 2.180(3) .
Zr1 O11 2.159(3) .
Ti2 Ti2 3.3758(16) 17_554
Ti2 O4 1.7955(15) .
Ti2 O5 1.912(3) .
Ti2 O7 1.895(3) .
Ti2 O14 2.076(3) .
Ti2 O17 2.008(3) .
Ti2 O20 2.080(3) .
Ti3 Ti3 3.3902(17) 17_554
Ti3 O1 1.905(3) .
Ti3 O3 1.907(3) .
Ti3 O15 2.027(3) .
Ti3 O18 1.7968(15) .
Ti3 O21 2.066(3) .
Ti3 O23 2.101(3) .
Ti4 Ti5 3.3656(12) 17_554
Ti4 O1 1.911(3) .
Ti4 O6 1.802(3) .
Ti4 O7 1.905(3) .
Ti4 O6BA 2.000(3) .
Ti4 O25 2.035(3) .
Ti4 O2AA 2.066(3) .
Ti5 Ti4 3.3655(12) 17_554
Ti5 O3 1.903(3) .
Ti5 O5 1.912(3) .
Ti5 O6 1.782(3) 17_554
Ti5 O12 2.016(3) .
Ti5 O13 2.071(3) .
Ti5 O16 2.078(3) .
O2 C37 1.262(6) .
O4 Ti2 1.7955(15) 17_554
O6 Ti5 1.782(3) 17_554
O0AA C9AA 1.256(6) .
O10 C8AA 1.271(5) .
O11 C41 1.276(5) .
O12 C7BA 1.261(6) .
O13 C7AA 1.270(5) .
O14 C8AA 1.267(5) .
O15 C35 1.277(5) .
O16 C37 1.259(6) .
O17 C1BA 1.269(5) .
O18 Ti3 1.7966(15) 17_554
O20 C1BA 1.262(5) 17_554
O21 C35 1.260(6) 17_554
O6BA C7AA 1.273(5) 17_554
O23 C41 1.259(5) .
O25 C7BA 1.279(5) 17_554
O2AA C9AA 1.275(6) .
C1BA O20 1.262(5) 17_554
C1BA C8BA 1.477(6) .
C7BA O25 1.279(5) 17_554
C7BA C3BA 1.481(6) .
C7AA O6BA 1.273(5) 17_554
C7AA C40 1.479(6) .
C3BA C4CA 1.385(7) .
C3BA C18 1.387(7) .
C8BA C45 1.366(7) .
C8BA C8 1.392(7) .
C4BA C37 1.483(6) .
C4BA C2BA 1.391(7) .
C4BA C0BA 1.384(7) .
C9BA C8AA 1.475(6) .
C9BA C44 1.397(6) .
C9BA C47 1.372(6) .
C35 O21 1.260(6) 17_554
C35 C36 1.494(7) .
C36 C10 1.377(7) .
C36 C13 1.385(7) .
C38 C9AA 1.480(7) .
C38 C48 1.370(8) .
C38 C24 1.379(8) .
C40 C49 1.388(7) .
C40 C3AA 1.374(7) .
C41 C43 1.490(7) .
C42 C46 1.379(7) .
C42 C5AA 1.389(7) .
C42 C1AA 1.515(7) .
C43 C2 1.383(7) .
C43 C14 1.373(6) .
C44 H44 0.9500 .
C44 C9 1.377(7) .
C45 H45 0.9500 .
C45 C17 1.400(7) .
C46 H46 0.9500 .
C46 C0BA 1.389(7) .
C47 H47 0.9500 .
C47 C7 1.391(7) .
C48 H48 0.9500 .
C48 C11 1.379(8) .
C49 H49 0.9500 .
C49 C4AA 1.374(7) .
C2BA H2BA 0.9500 .
C2BA C5AA 1.382(7) .
C3AA H3AA 0.9500 .
C3AA C5BA 1.380(7) .
C5BA H5BA 0.9500 .
C5BA C6AA 1.382(7) .
C5AA H5AA 0.9500 .
C4AA H4AA 0.9500 .
C4AA C6AA 1.383(7) .
C6AA C27 1.513(7) .
C0BA H0BA 0.9500 .
C1AA H1AA 0.9800 .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
N1 C22 1.459(8) .
N1 C28 1.435(8) .
N1 C33 1.299(9) .
C2 H2 0.9500 .
C2 C1CA 1.379(7) .
C3CA C1CA 1.373(7) .
C3CA C16 1.374(8) .
C3CA C1 1.507(7) .
C4CA H4CA 0.9500 .
C4CA C23 1.387(7) .
C1CA H1CA 0.9500 .
C6 C7 1.384(7) .
C6 C9 1.380(8) .
C6 C0CA 1.516(7) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C8 C20 1.383(7) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C10 C19 1.387(8) .
C11 H11 0.9500 .
C11 C29 1.385(12) .
C0CA H0CA 0.9800 .
C0CA H0CB 0.9800 .
C0CA H0CC 0.9800 .
C13 H13 0.9500 .
C13 C32 1.386(8) .
C14 H14 0.9500 .
C14 C16 1.384(7) .
C15 H15 0.9500 .
C15 C18 1.389(8) .
C15 C26 1.381(9) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C17 C21 1.383(9) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C19 C30 1.369(9) .
C20 H20 0.9500 .
C20 C21 1.371(9) .
C21 C3 1.526(8) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23 0.9500 .
C23 C26 1.361(9) .
C24 H24 0.9500 .
C24 C34 1.380(10) .
C26 C4 1.505(9) .
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 C34 1.355(13) .
C29 C39 1.527(10) .
C30 C32 1.379(9) .
C30 C0AA 1.514(8) .
O31 C33 1.229(10) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zr1 Ti2 O4 Ti2 -178.68(3) . 17_554
Zr1 Ti2 O7 Ti4 -118.3(3) . .
Zr1 Ti3 O18 Ti3 179.06(4) . 17_554
Zr1 Ti4 O6 Ti5 179.9(2) . 17_554
Zr1 O2 C37 O16 -1.5(7) . .
Zr1 O2 C37 C4BA 179.2(3) . .
Zr1 O0AA C9AA O2AA -0.1(7) . .
Zr1 O0AA C9AA C38 179.2(3) . .
Zr1 O10 C8AA O14 -5.6(7) . .
Zr1 O10 C8AA C9BA 175.1(3) . .
Zr1 O11 C41 O23 14.0(8) . .
Zr1 O11 C41 C43 -167.8(3) . .
Ti2 Ti2 O7 Zr1 121.32(8) 17_554 .
Ti2 Ti2 O7 Ti4 3.0(2) 17_554 .
Ti2 O14 C8AA O10 3.1(6) . .
Ti2 O14 C8AA C9BA -177.6(3) . .
Ti2 O17 C1BA O20 -3.7(7) . 17_554
Ti2 O17 C1BA C8BA 176.6(3) . .
Ti3 O15 C35 O21 -21.7(8) . 17_554
Ti3 O15 C35 C36 156.8(3) . .
Ti3 O23 C41 O11 -9.3(7) . .
Ti3 O23 C41 C43 172.6(3) . .
Ti4 O2AA C9AA O0AA 0.3(6) . .
Ti4 O2AA C9AA C38 -179.0(3) . .
Ti5 O12 C7BA O25 -3.2(7) . 17_554
Ti5 O12 C7BA C3BA 179.8(3) . .
Ti5 O13 C7AA O6BA 11.4(7) . 17_554
Ti5 O13 C7AA C40 -169.9(3) . .
Ti5 O16 C37 O2 3.1(6) . .
Ti5 O16 C37 C4BA -177.6(3) . .
O1 Ti3 O18 Ti3 -138.95(10) . 17_554
O1 Ti4 O6 Ti5 138.1(3) . 17_554
O3 Ti3 O18 Ti3 136.46(10) . 17_554
O4 Ti2 O7 Zr1 106.87(12) . .
O4 Ti2 O7 Ti4 -11.5(2) . .
O5 Ti2 O4 Ti2 -137.23(9) . 17_554
O5 Ti2 O7 Zr1 11.74(12) . .
O5 Ti2 O7 Ti4 -106.6(2) . .
O7 Ti2 O4 Ti2 138.08(9) . 17_554
O7 Ti4 O6 Ti5 -137.1(3) . 17_554
O11 C41 C43 C2 19.0(7) . .
O11 C41 C43 C14 -160.6(5) . .
O12 C7BA C3BA C4CA -6.0(7) . .
O12 C7BA C3BA C18 169.8(4) . .
O13 C7AA C40 C49 -175.3(4) . .
O13 C7AA C40 C3AA 3.3(7) . .
O14 Ti2 O4 Ti2 0.2(5) . 17_554
O14 Ti2 O7 Zr1 -80.75(12) . .
O14 Ti2 O7 Ti4 160.9(2) . .
O15 Ti3 O18 Ti3 -45.30(10) . 17_554
O15 C35 C36 C10 1.2(7) . .
O15 C35 C36 C13 -178.4(5) . .
O17 Ti2 O4 Ti2 -42.36(10) . 17_554
O17 C1BA C8BA C45 172.4(5) . .
O17 C1BA C8BA C8 -8.7(6) . .
O20 Ti2 O4 Ti2 44.05(9) . 17_554
O20 Ti2 O7 Zr1 -164.76(12) . .
O20 Ti2 O7 Ti4 76.9(2) . .
O20 C1BA C8BA C45 -7.3(7) 17_554 .
O20 C1BA C8BA C8 171.6(4) 17_554 .
O21 Ti3 O18 Ti3 40.88(10) . 17_554
O21 C35 C36 C10 179.8(5) 17_554 .
O21 C35 C36 C13 0.3(8) 17_554 .
O6BA Ti4 O6 Ti5 43.6(3) . 17_554
O6BA C7AA C40 C49 3.5(7) 17_554 .
O6BA C7AA C40 C3AA -177.8(5) 17_554 .
O23 Ti3 O18 Ti3 -6.2(5) . 17_554
O23 C41 C43 C2 -162.7(5) . .
O23 C41 C43 C14 17.7(8) . .
O25 Ti4 O6 Ti5 -44.6(3) . 17_554
O25 C7BA C3BA C4CA 176.8(4) 17_554 .
O25 C7BA C3BA C18 -7.4(7) 17_554 .
O2AA Ti4 O6 Ti5 7.5(9) . 17_554
C1BA C8BA C45 C17 -179.3(5) . .
C1BA C8BA C8 C20 -178.4(5) . .
C7BA C3BA C4CA C23 175.1(5) . .
C7BA C3BA C18 C15 -174.2(5) . .
C7AA C40 C49 C4AA 177.2(5) . .
C7AA C40 C3AA C5BA -177.4(5) . .
C3BA C4CA C23 C26 -0.1(10) . .
C8BA C45 C17 C21 -3.2(10) . .
C8BA C8 C20 C21 -1.5(10) . .
C4BA C2BA C5AA C42 -1.1(8) . .
C9BA C44 C9 C6 -0.2(9) . .
C9BA C47 C7 C6 0.3(9) . .
C8AA C9BA C44 C9 -179.6(5) . .
C8AA C9BA C47 C7 179.5(5) . .
C35 C36 C10 C19 -179.3(5) . .
C35 C36 C13 C32 178.8(6) . .
C36 C10 C19 C30 1.3(10) . .
C36 C13 C32 C30 -0.4(11) . .
C37 C4BA C2BA C5AA 179.2(5) . .
C37 C4BA C0BA C46 -177.3(5) . .
C38 C48 C11 C29 -1.6(9) . .
C38 C24 C34 C29 -1.9(12) . .
C9AA C38 C48 C11 -179.7(5) . .
C9AA C38 C24 C34 -178.6(6) . .
C40 C49 C4AA C6AA -0.5(9) . .
C40 C3AA C5BA C6AA 1.0(8) . .
C41 C43 C2 C1CA -178.6(5) . .
C41 C43 C14 C16 177.2(5) . .
C42 C46 C0BA C4BA -2.8(8) . .
C43 C2 C1CA C3CA 1.5(8) . .
C43 C14 C16 C3CA 1.4(10) . .
C44 C9BA C8AA O10 -177.2(4) . .
C44 C9BA C8AA O14 3.5(7) . .
C44 C9BA C47 C7 -0.9(8) . .
C45 C8BA C8 C20 0.5(8) . .
C45 C17 C21 C20 2.1(11) . .
C45 C17 C21 C3 179.4(7) . .
C46 C42 C5AA C2BA 0.7(8) . .
C47 C9BA C8AA O10 2.4(7) . .
C47 C9BA C8AA O14 -176.9(4) . .
C47 C9BA C44 C9 0.8(8) . .
C48 C38 C9AA O0AA -2.1(7) . .
C48 C38 C9AA O2AA 177.2(5) . .
C48 C38 C24 C34 -0.1(10) . .
C48 C11 C29 C34 -0.3(11) . .
C48 C11 C29 C39 -179.8(6) . .
C49 C40 C3AA C5BA 1.3(8) . .
C49 C4AA C6AA C5BA 2.7(9) . .
C49 C4AA C6AA C27 -178.0(6) . .
C2BA C4BA C37 O2 -13.8(6) . .
C2BA C4BA C37 O16 166.9(4) . .
C2BA C4BA C0BA C46 2.4(7) . .
C3AA C40 C49 C4AA -1.5(8) . .
C3AA C5BA C6AA C4AA -3.0(9) . .
C3AA C5BA C6AA C27 177.7(6) . .
C5AA C42 C46 C0BA 1.3(8) . .
C0BA C4BA C37 O2 165.9(4) . .
C0BA C4BA C37 O16 -13.5(7) . .
C0BA C4BA C2BA C5AA -0.5(7) . .
C1AA C42 C46 C0BA -179.9(5) . .
C1AA C42 C5AA C2BA -178.2(5) . .
C2 C43 C14 C16 -2.5(8) . .
C4CA C3BA C18 C15 1.6(8) . .
C4CA C23 C26 C15 0.0(11) . .
C4CA C23 C26 C4 179.6(7) . .
C1CA C3CA C16 C14 1.2(9) . .
C7 C6 C9 C44 -0.4(9) . .
C8 C8BA C45 C17 1.8(8) . .
C8 C20 C21 C17 0.2(11) . .
C8 C20 C21 C3 -177.1(7) . .
C9 C6 C7 C47 0.3(9) . .
C10 C36 C13 C32 -0.7(9) . .
C10 C19 C30 C32 -2.4(11) . .
C10 C19 C30 C0AA 178.7(7) . .
C11 C29 C34 C24 2.0(13) . .
C0CA C6 C7 C47 -178.6(6) . .
C0CA C6 C9 C44 178.5(6) . .
C13 C36 C10 C19 0.3(9) . .
C14 C43 C2 C1CA 1.1(8) . .
C16 C3CA C1CA C2 -2.6(9) . .
C18 C3BA C4CA C23 -0.7(8) . .
C18 C15 C26 C23 0.9(11) . .
C18 C15 C26 C4 -178.7(8) . .
C19 C30 C32 C13 1.9(12) . .
C22 N1 C33 O31 179.9(8) . .
C24 C38 C9AA O0AA 176.4(5) . .
C24 C38 C9AA O2AA -4.2(7) . .
C24 C38 C48 C11 1.8(8) . .
C26 C15 C18 C3BA -1.7(10) . .
C28 N1 C33 O31 3.2(14) . .
C39 C29 C34 C24 -178.4(7) . .
C1 C3CA C1CA C2 178.3(6) . .
C1 C3CA C16 C14 -179.7(6) . .
C0AA C30 C32 C13 -179.2(7) . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.226 3227.6 398.0 '1DMF, 1/2 isopropanol'
2 0.022 0.333 0.583 202.0 18.1 ?
3 -0.022 0.311 0.917 202.0 18.1 ?
4 0.000 0.356 0.250 202.0 18.1 ?
5 0.000 0.644 0.750 202.0 16.1 ?
6 0.022 0.689 0.083 202.0 16.1 ?
7 -0.022 0.667 0.417 202.0 16.1 ?
8 0.333 0.667 -0.831 3227.6 398.0 '1DMF, 1/2 isopropanol'
9 0.311 0.333 0.083 202.0 16.1 ?
10 0.311 0.978 0.583 202.0 18.1 ?
11 0.333 0.311 0.417 202.0 16.1 ?
12 0.333 0.022 0.917 202.0 18.1 ?
13 0.356 0.356 0.750 202.0 16.1 ?
14 0.356 1.000 0.250 202.0 18.1 ?
15 0.667 0.333 -0.164 3227.6 398.0 '1DMF, 1/2 isopropanol'
16 0.644 0.644 0.250 202.0 18.1 ?
17 0.644 0.000 0.750 202.0 16.1 ?
18 0.667 0.689 0.583 202.0 18.1 ?
19 0.667 0.978 0.083 202.0 16.1 ?
20 0.689 0.667 0.917 202.0 18.1 ?
21 0.689 0.022 0.417 202.0 16.1 ?
