#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/67/4516792.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_4516792
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         'C112 H80 O44 Ti8 Zr2'
_chemical_formula_sum            'C112 H80 O44 Ti8 Zr2'
_chemical_formula_weight         2695.39
_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
_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                 91.287(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.896(4)
_cell_length_b                   24.070(6)
_cell_length_c                   15.304(4)
_cell_measurement_reflns_used    4819
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.4981
_cell_measurement_theta_min      2.6626
_cell_volume                     5486(2)
_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_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0793
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_min         1.887
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.824
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+0.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8972
_reflns_number_total             12788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc7b00497_si_002.cif
_cod_data_source_block           '[Ti8Zr2O12(PhCOO)16]'
_cod_depositor_comments
;

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C224 H160 O88 Ti16 Zr4'
_cod_original_formula_weight         5390.79
_cod_original_formula_moiety         '2(C112 H80 O44 Ti8 Zr2)'
_cod_original_formula_units_Z            1
_cod_database_code               4516792
_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   0.937
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C61(H61), C79(H79), C97(H97), C105(H105), C110(H110), C124(H124),
 C126(H126), C130(H130), C138(H138), C139(H139), C146(H146), C152(H152),
 C155(H155), C168(H168), C170(H170), C171(H171), C183(H183), C193(H193),
 C196(H196), C198(H198), C200(H200), C204(H204), C205(H205), C209(H209),
 C214(H214), C222(H222), C229(H229), C240(H240), C254(H254), C255(H255),
 C261(H261), C266(H266), C273(H273), C277(H277), C293(H293), C298(H298),
 C304(H304), C308(H308), C312(H312)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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
Zr2 Zr 1.03185(2) 0.34943(2) 0.53667(2) 0.01538(8) Uani 1 1 d .
Ti1 Ti 0.86037(4) 0.42571(2) 0.56814(4) 0.01744(13) Uani 1 1 d .
Ti7 Ti 0.96016(4) 0.41118(2) 0.36367(4) 0.01743(13) Uani 1 1 d .
Ti12 Ti 1.07264(4) 0.45105(2) 0.66701(4) 0.01677(13) Uani 1 1 d .
Ti16 Ti 1.17149(4) 0.43671(2) 0.46064(4) 0.01737(13) Uani 1 1 d .
C2 C 1.4376(3) 0.58839(17) 0.8789(3) 0.0408(10) Uani 1 1 d .
H2 H 1.4909 0.5997 0.9091 0.049 Uiso 1 1 calc R
O8 O 0.80609(14) 0.35277(9) 0.60773(14) 0.0234(5) Uani 1 1 d .
O10 O 0.92646(14) 0.29752(9) 0.59480(13) 0.0199(5) Uani 1 1 d .
O16 O 0.95160(15) 0.33106(9) 0.31733(14) 0.0220(5) Uani 1 1 d .
O18 O 1.15549(15) 0.30514(9) 0.50501(14) 0.0213(5) Uani 1 1 d .
O20 O 1.08639(14) 0.31683(8) 0.65927(13) 0.0201(5) Uani 1 1 d .
O27 O 0.74055(14) 0.43401(9) 0.50139(15) 0.0250(5) Uani 1 1 d .
O34 O 1.13046(14) 0.41463(8) 0.57251(13) 0.0174(5) Uani 1 1 d .
O38 O 1.07301(14) 0.39364(8) 0.41732(13) 0.0165(5) Uani 1 1 d .
O40 O 0.98364(16) 0.57026(9) 0.75204(14) 0.0254(5) Uani 1 1 d .
O48 O 1.11716(15) 0.38830(9) 0.74890(13) 0.0216(5) Uani 1 1 d .
O52 O 0.99662(14) 0.28637(8) 0.43860(13) 0.0198(5) Uani 1 1 d .
O55 O 1.25359(14) 0.36767(9) 0.45671(14) 0.0224(5) Uani 1 1 d .
O59 O 1.00530(15) 0.47858(9) 0.77341(13) 0.0218(5) Uani 1 1 d .
C61 C 0.6775(2) 0.54797(18) 0.9166(2) 0.0374(10) Uani 1 1 d .
H61 H 0.6719 0.5814 0.9492 0.045 Uiso 1 1 calc R
O64 O 0.78235(15) 0.54594(9) 0.66372(14) 0.0223(5) Uani 1 1 d .
O67 O 1.18649(14) 0.49055(9) 0.71992(14) 0.0224(5) Uani 1 1 d .
O74 O 0.79767(15) 0.45310(9) 0.67597(15) 0.0259(5) Uani 1 1 d .
O77 O 1.15920(15) 0.58199(9) 0.70184(15) 0.0264(6) Uani 1 1 d .
C79 C 1.3653(3) 0.62336(17) 0.8752(2) 0.0402(10) Uani 1 1 d .
H79 H 1.3674 0.6580 0.9048 0.048 Uiso 1 1 calc R
O81 O 0.97135(14) 0.40896(8) 0.62716(13) 0.0170(5) Uani 1 1 d .
O83 O 0.88328(14) 0.49684(8) 0.54157(13) 0.0182(5) Uani 1 1 d .
O89 O 1.04580(14) 0.51543(8) 0.61389(13) 0.0169(5) Uani 1 1 d .
O96 O 0.91416(14) 0.38794(8) 0.47254(13) 0.0178(5) Uani 1 1 d .
C97 C 1.4342(3) 0.53678(18) 0.8395(2) 0.0395(10) Uani 1 1 d .
H97 H 1.4848 0.5128 0.8426 0.047 Uiso 1 1 calc R
O104 O 0.71694(14) 0.52610(9) 0.49121(14) 0.0231(5) Uani 1 1 d .
C105 C 1.2891(3) 0.60793(15) 0.8281(2) 0.0307(9) Uani 1 1 d .
H105 H 1.2397 0.6328 0.8231 0.037 Uiso 1 1 calc R
C110 C 1.3874(3) 0.28458(16) 0.4587(2) 0.0365(9) Uani 1 1 d .
H110 H 1.4083 0.3214 0.4688 0.044 Uiso 1 1 calc R
C121 C 1.2845(2) 0.55597(14) 0.7878(2) 0.0236(8) Uani 1 1 d .
C124 C 0.9730(3) 0.18417(15) 0.3554(3) 0.0440(11) Uani 1 1 d .
H124 H 1.0046 0.1843 0.4100 0.053 Uiso 1 1 calc R
C126 C 0.9513(4) 0.13405(17) 0.3145(3) 0.0653(15) Uani 1 1 d .
H126 H 0.9674 0.0999 0.3417 0.078 Uiso 1 1 calc R
C130 C 0.6525(3) 0.45063(18) 0.9023(2) 0.0410(10) Uani 1 1 d .
H130 H 0.6290 0.4170 0.9249 0.049 Uiso 1 1 calc R
C136 C 0.7965(2) 0.26197(13) 0.6626(2) 0.0216(7) Uani 1 1 d .
C138 C 0.6945(2) 0.45049(16) 0.8227(2) 0.0308(9) Uani 1 1 d .
H138 H 0.7007 0.4169 0.7908 0.037 Uiso 1 1 calc R
C139 C 0.6446(3) 0.4989(2) 0.9491(3) 0.0469(12) Uani 1 1 d .
H139 H 0.6163 0.4985 1.0042 0.056 Uiso 1 1 calc R
C144 C 0.8470(2) 0.30694(14) 0.6184(2) 0.0208(7) Uani 1 1 d .
C146 C 0.9068(4) 0.13396(18) 0.2354(3) 0.0684(16) Uani 1 1 d .
H146 H 0.8939 0.0997 0.2071 0.082 Uiso 1 1 calc R
C152 C 0.9286(2) 0.58293(15) 0.9221(2) 0.0273(8) Uani 1 1 d .
H152 H 0.9474 0.6151 0.8916 0.033 Uiso 1 1 calc R
C153 C 0.7275(2) 0.49991(14) 0.7898(2) 0.0230(7) Uani 1 1 d .
C155 C 0.5828(2) 0.41184(15) 0.4125(2) 0.0316(9) Uani 1 1 d .
H155 H 0.6198 0.3816 0.4304 0.038 Uiso 1 1 calc R
C168 C 1.2537(3) 0.28083(18) 0.9216(2) 0.0416(10) Uani 1 1 d .
H168 H 1.2867 0.2945 0.9709 0.050 Uiso 1 1 calc R
C170 C 0.5027(3) 0.40211(17) 0.3671(3) 0.0399(10) Uani 1 1 d .
H170 H 0.4860 0.3652 0.3516 0.048 Uiso 1 1 calc R
C171 C 0.8930(2) 0.58779(17) 1.0043(2) 0.0351(9) Uani 1 1 d .
H171 H 0.8885 0.6233 1.0309 0.042 Uiso 1 1 calc R
C173 C 1.1633(2) 0.29828(14) 0.7927(2) 0.0213(7) Uani 1 1 d .
C182 C 0.9485(2) 0.23345(14) 0.3161(2) 0.0253(8) Uani 1 1 d .
C183 C 1.1573(2) 0.24150(14) 0.7789(2) 0.0296(8) Uani 1 1 d .
H183 H 1.1241 0.2275 0.7299 0.036 Uiso 1 1 calc R
C193 C 0.8405(2) 0.22006(14) 0.7069(2) 0.0296(8) Uani 1 1 d .
H193 H 0.9042 0.2180 0.7071 0.036 Uiso 1 1 calc R
C196 C 0.9027(3) 0.23253(15) 0.2365(2) 0.0324(9) Uani 1 1 d .
H196 H 0.8860 0.2664 0.2089 0.039 Uiso 1 1 calc R
C198 C 1.4484(3) 0.24215(18) 0.4421(3) 0.0525(12) Uani 1 1 d .
H198 H 1.5111 0.2495 0.4437 0.063 Uiso 1 1 calc R
C200 C 0.8810(3) 0.18218(17) 0.1968(3) 0.0501(12) Uani 1 1 d .
H200 H 0.8483 0.1816 0.1428 0.060 Uiso 1 1 calc R
C204 C 1.2133(2) 0.31773(15) 0.8626(2) 0.0296(8) Uani 1 1 d .
H204 H 1.2204 0.3566 0.8708 0.035 Uiso 1 1 calc R
C205 C 0.7906(3) 0.18062(16) 0.7517(2) 0.0378(10) Uani 1 1 d .
H205 H 0.8205 0.1522 0.7841 0.045 Uiso 1 1 calc R
C208 C 0.6082(2) 0.46529(14) 0.4314(2) 0.0205(7) Uani 1 1 d .
C209 C 0.7030(2) 0.26416(15) 0.6619(2) 0.0337(9) Uani 1 1 d .
H209 H 0.6725 0.2938 0.6328 0.040 Uiso 1 1 calc R
C214 C 1.3284(3) 0.1782(2) 0.4283(5) 0.091(2) Uani 1 1 d .
H214 H 1.3079 0.1412 0.4190 0.109 Uiso 1 1 calc R
C220 C 1.1194(2) 0.33707(13) 0.7293(2) 0.0197(7) Uani 1 1 d .
C222 C 1.3562(2) 0.52024(16) 0.7952(2) 0.0307(9) Uani 1 1 d .
H222 H 1.3524 0.4842 0.7701 0.037 Uiso 1 1 calc R
C229 C 0.7188(2) 0.54870(16) 0.8365(2) 0.0306(9) Uani 1 1 d .
H229 H 0.7411 0.5826 0.8137 0.037 Uiso 1 1 calc R
C232 C 1.2043(2) 0.54100(14) 0.7330(2) 0.0213(7) Uani 1 1 d .
C238 C 0.6942(2) 0.47556(14) 0.4775(2) 0.0207(7) Uani 1 1 d .
C240 C 0.8707(2) 0.48941(16) 1.0096(2) 0.0317(9) Uani 1 1 d .
H240 H 0.8497 0.4575 1.0394 0.038 Uiso 1 1 calc R
C245 C 1.2303(2) 0.31854(14) 0.4755(2) 0.0214(7) Uani 1 1 d .
C250 C 1.2970(2) 0.27311(14) 0.4603(2) 0.0278(8) Uani 1 1 d .
C254 C 1.1996(3) 0.20515(16) 0.8364(2) 0.0388(10) Uani 1 1 d .
H254 H 1.1965 0.1663 0.8260 0.047 Uiso 1 1 calc R
C255 C 0.5519(2) 0.50942(15) 0.4084(2) 0.0279(8) Uani 1 1 d .
H255 H 0.5690 0.5464 0.4225 0.033 Uiso 1 1 calc R
C261 C 0.8639(3) 0.54085(17) 1.0482(2) 0.0364(10) Uani 1 1 d .
H261 H 0.8394 0.5442 1.1047 0.044 Uiso 1 1 calc R
C266 C 1.2674(3) 0.21957(17) 0.4464(3) 0.0554(13) Uani 1 1 d .
H266 H 1.2052 0.2111 0.4493 0.066 Uiso 1 1 calc R
C270 C 0.7726(2) 0.50019(14) 0.7042(2) 0.0213(7) Uani 1 1 d .
C273 C 0.4477(3) 0.44564(17) 0.3446(3) 0.0414(10) Uani 1 1 d .
H273 H 0.3924 0.4387 0.3143 0.050 Uiso 1 1 calc R
C277 C 0.4718(2) 0.49936(16) 0.3654(2) 0.0338(9) Uani 1 1 d .
H277 H 0.4330 0.5293 0.3500 0.041 Uiso 1 1 calc R
C285 C 0.9777(2) 0.52601(14) 0.7969(2) 0.0226(7) Uani 1 1 d .
C290 C 0.9673(2) 0.28727(13) 0.3609(2) 0.0197(7) Uani 1 1 d .
C292 C 0.9367(2) 0.53107(14) 0.8841(2) 0.0226(7) Uani 1 1 d .
C293 C 0.9075(2) 0.48368(15) 0.9280(2) 0.0251(8) Uani 1 1 d .
H293 H 0.9130 0.4480 0.9021 0.030 Uiso 1 1 calc R
C298 C 1.2456(3) 0.22470(17) 0.9081(2) 0.0394(10) Uani 1 1 d .
H298 H 1.2720 0.1994 0.9488 0.047 Uiso 1 1 calc R
C304 C 1.4174(3) 0.18969(19) 0.4235(4) 0.0743(17) Uani 1 1 d .
H304 H 1.4582 0.1614 0.4073 0.089 Uiso 1 1 calc R
C308 C 0.6548(3) 0.22359(16) 0.7031(3) 0.0385(10) Uani 1 1 d .
H308 H 0.5910 0.2240 0.6996 0.046 Uiso 1 1 calc R
C312 C 0.6985(3) 0.18269(16) 0.7491(2) 0.0383(10) Uani 1 1 d .
H312 H 0.6649 0.1555 0.7794 0.046 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ti1 Zr2 Ti7 66.678(19) . .
Ti1 Zr2 Ti12 66.936(19) . .
Ti1 Zr2 Ti16 101.92(2) . .
Ti7 Zr2 Ti12 102.45(2) . .
Ti16 Zr2 Ti7 66.478(19) . .
Ti16 Zr2 Ti12 66.98(2) . .
O10 Zr2 Ti1 71.71(6) . .
O10 Zr2 Ti7 111.66(6) . .
O10 Zr2 Ti12 107.91(6) . .
O10 Zr2 Ti16 173.31(6) . .
O10 Zr2 O34 140.90(8) . .
O10 Zr2 O38 144.80(7) . .
O18 Zr2 Ti1 173.09(6) . .
O18 Zr2 Ti7 108.04(6) . .
O18 Zr2 Ti12 111.11(6) . .
O18 Zr2 Ti16 71.46(6) . .
O18 Zr2 O10 114.98(8) . .
O18 Zr2 O34 80.97(8) . .
O18 Zr2 O38 78.56(8) . .
O18 Zr2 O81 144.50(8) . .
O18 Zr2 O96 140.65(8) . .
O20 Zr2 Ti1 111.24(6) . .
O20 Zr2 Ti7 173.33(6) . .
O20 Zr2 Ti12 71.12(6) . .
O20 Zr2 Ti16 108.54(6) . .
O20 Zr2 O10 72.76(8) . .
O20 Zr2 O18 73.48(8) . .
O20 Zr2 O34 78.97(8) . .
O20 Zr2 O38 141.34(8) . .
O20 Zr2 O52 114.86(8) . .
O20 Zr2 O81 80.92(8) . .
O20 Zr2 O96 144.82(8) . .
O34 Zr2 Ti1 94.81(6) . .
O34 Zr2 Ti7 94.77(5) . .
O34 Zr2 Ti12 35.73(6) . .
O34 Zr2 Ti16 35.79(5) . .
O34 Zr2 O38 70.64(7) . .
O38 Zr2 Ti1 94.91(5) . .
O38 Zr2 Ti7 35.59(5) . .
O38 Zr2 Ti12 95.43(6) . .
O38 Zr2 Ti16 35.72(5) . .
O52 Zr2 Ti1 108.78(6) . .
O52 Zr2 Ti7 71.61(6) . .
O52 Zr2 Ti12 173.92(6) . .
O52 Zr2 Ti16 110.74(6) . .
O52 Zr2 O10 73.89(8) . .
O52 Zr2 O18 72.60(8) . .
O52 Zr2 O34 144.08(8) . .
O52 Zr2 O38 80.45(8) . .
O52 Zr2 O81 141.96(8) . .
O52 Zr2 O96 79.03(8) . .
O81 Zr2 Ti1 35.86(5) . .
O81 Zr2 Ti7 94.85(5) . .
O81 Zr2 Ti12 35.50(5) . .
O81 Zr2 Ti16 94.60(6) . .
O81 Zr2 O10 79.05(8) . .
O81 Zr2 O34 70.16(8) . .
O81 Zr2 O38 109.36(8) . .
O96 Zr2 Ti1 35.96(6) . .
O96 Zr2 Ti7 35.44(6) . .
O96 Zr2 Ti12 95.41(6) . .
O96 Zr2 Ti16 94.56(6) . .
O96 Zr2 O10 81.44(8) . .
O96 Zr2 O34 109.31(8) . .
O96 Zr2 O38 70.19(8) . .
O96 Zr2 O81 70.85(7) . .
Zr2 Ti1 Ti16 130.99(2) . 3_766
O8 Ti1 Zr2 82.70(7) . .
O8 Ti1 Ti16 146.29(7) . 3_766
O8 Ti1 O27 83.38(9) . .
O27 Ti1 Zr2 132.30(7) . .
O27 Ti1 Ti16 73.76(6) . 3_766
O74 Ti1 Zr2 134.09(7) . .
O74 Ti1 Ti16 73.78(7) . 3_766
O74 Ti1 O8 81.05(9) . .
O74 Ti1 O27 87.82(10) . .
O81 Ti1 Zr2 42.46(6) . .
O81 Ti1 Ti16 112.76(6) . 3_766
O81 Ti1 O8 91.30(9) . .
O81 Ti1 O27 173.31(9) . .
O81 Ti1 O74 95.37(9) . .
O81 Ti1 O96 83.59(9) . .
O83 Ti1 Zr2 110.97(7) . .
O83 Ti1 Ti16 20.02(7) . 3_766
O83 Ti1 O8 166.28(10) . .
O83 Ti1 O27 87.82(9) . .
O83 Ti1 O74 88.14(9) . .
O83 Ti1 O81 98.14(9) . .
O83 Ti1 O96 101.24(9) . .
O96 Ti1 Zr2 42.35(6) . .
O96 Ti1 Ti16 115.25(7) . 3_766
O96 Ti1 O8 89.64(9) . .
O96 Ti1 O27 92.30(9) . .
O96 Ti1 O74 170.61(9) . .
Zr2 Ti7 Ti12 127.94(2) . 3_766
O16 Ti7 Zr2 82.34(6) . .
O16 Ti7 Ti12 149.67(6) . 3_766
O38 Ti7 Zr2 42.61(6) . .
O38 Ti7 Ti12 113.65(6) . 3_766
O38 Ti7 O16 89.31(9) . .
O38 Ti7 O40 92.74(9) . 3_766
O38 Ti7 O77 171.14(9) . 3_766
O40 Ti7 Zr2 133.57(7) 3_766 .
O40 Ti7 Ti12 73.96(6) 3_766 3_766
O40 Ti7 O16 85.93(9) 3_766 .
O40 Ti7 O77 85.69(10) 3_766 3_766
O77 Ti7 Zr2 136.01(7) 3_766 .
O77 Ti7 Ti12 74.31(6) 3_766 3_766
O77 Ti7 O16 81.88(9) 3_766 .
O89 Ti7 Zr2 108.35(7) 3_766 .
O89 Ti7 Ti12 19.62(6) 3_766 3_766
O89 Ti7 O16 168.93(9) 3_766 .
O89 Ti7 O38 100.50(9) 3_766 .
O89 Ti7 O40 88.48(9) 3_766 3_766
O89 Ti7 O77 88.18(9) 3_766 3_766
O89 Ti7 O96 95.81(9) 3_766 .
O96 Ti7 Zr2 42.07(6) . .
O96 Ti7 Ti12 110.88(7) . 3_766
O96 Ti7 O16 90.32(9) . .
O96 Ti7 O38 83.61(9) . .
O96 Ti7 O40 174.81(9) . 3_766
O96 Ti7 O77 97.35(10) . 3_766
Zr2 Ti12 Ti7 129.55(2) . 3_766
O34 Ti12 Zr2 42.44(6) . .
O34 Ti12 Ti7 114.23(7) . 3_766
O34 Ti12 O48 88.84(9) . .
O34 Ti12 O59 171.62(9) . .
O34 Ti12 O67 97.24(9) . .
O48 Ti12 Zr2 82.71(6) . .
O48 Ti12 Ti7 147.73(6) . 3_766
O48 Ti12 O67 81.42(9) . .
O59 Ti12 Zr2 130.85(7) . .
O59 Ti12 Ti7 73.77(6) . 3_766
O59 Ti12 O48 84.85(9) . .
O59 Ti12 O67 87.27(9) . .
O67 Ti12 Zr2 136.76(7) . .
O67 Ti12 Ti7 73.83(6) . 3_766
O81 Ti12 Zr2 42.08(6) . .
O81 Ti12 Ti7 111.45(6) . 3_766
O81 Ti12 O34 83.18(9) . .
O81 Ti12 O48 92.67(9) . .
O81 Ti12 O59 91.61(9) . .
O81 Ti12 O67 174.06(9) . .
O89 Ti12 Zr2 109.91(7) . .
O89 Ti12 Ti7 19.74(6) . 3_766
O89 Ti12 O34 98.81(9) . .
O89 Ti12 O48 167.12(9) . .
O89 Ti12 O59 88.42(9) . .
O89 Ti12 O67 87.32(9) . .
O89 Ti12 O81 98.49(9) . .
Zr2 Ti16 Ti1 127.05(2) . 3_766
O34 Ti16 Zr2 42.69(6) . .
O34 Ti16 Ti1 110.12(7) . 3_766
O34 Ti16 O55 90.22(9) . .
O34 Ti16 O64 175.39(9) . 3_766
O34 Ti16 O104 94.24(9) . 3_766
O38 Ti16 Zr2 42.73(6) . .
O38 Ti16 Ti1 112.60(6) . 3_766
O38 Ti16 O34 84.31(9) . .
O38 Ti16 O55 90.22(9) . .
O38 Ti16 O64 93.37(9) . 3_766
O38 Ti16 O104 173.39(9) . 3_766
O55 Ti16 Zr2 82.66(7) . .
O55 Ti16 Ti1 150.22(7) . 3_766
O55 Ti16 O64 85.80(9) . 3_766
O64 Ti16 Zr2 134.16(6) 3_766 .
O64 Ti16 Ti1 74.44(6) 3_766 3_766
O83 Ti16 Zr2 107.07(7) 3_766 .
O83 Ti16 Ti1 20.01(7) 3_766 3_766
O83 Ti16 O34 96.35(9) 3_766 .
O83 Ti16 O38 97.61(9) 3_766 .
O83 Ti16 O55 170.23(10) 3_766 .
O83 Ti16 O64 87.90(9) 3_766 3_766
O83 Ti16 O104 88.96(9) 3_766 3_766
O104 Ti16 Zr2 134.29(7) 3_766 .
O104 Ti16 Ti1 73.96(6) 3_766 3_766
O104 Ti16 O55 83.33(9) 3_766 .
O104 Ti16 O64 87.61(9) 3_766 3_766
C79 C2 C97 121.0(4) . .
C144 O8 Ti1 126.6(2) . .
C144 O10 Zr2 133.7(2) . .
C290 O16 Ti7 126.1(2) . .
C245 O18 Zr2 135.4(2) . .
C220 O20 Zr2 136.2(2) . .
C238 O27 Ti1 133.3(2) . .
Ti12 O34 Zr2 101.83(9) . .
Ti16 O34 Zr2 101.52(9) . .
Ti16 O34 Ti12 135.25(11) . .
Ti7 O38 Zr2 101.80(9) . .
Ti7 O38 Ti16 134.13(11) . .
Ti16 O38 Zr2 101.55(9) . .
C285 O40 Ti7 133.8(2) . 3_766
C220 O48 Ti12 125.29(19) . .
C290 O52 Zr2 135.1(2) . .
C245 O55 Ti16 125.4(2) . .
C285 O59 Ti12 133.4(2) . .
C139 C61 C229 120.0(4) . .
C270 O64 Ti16 131.4(2) . 3_766
C232 O67 Ti12 131.8(2) . .
C270 O74 Ti1 135.3(2) . .
C232 O77 Ti7 133.9(2) . 3_766
C2 C79 C105 119.6(4) . .
Ti1 O81 Zr2 101.67(9) . .
Ti12 O81 Zr2 102.42(9) . .
Ti12 O81 Ti1 135.23(11) . .
Ti1 O83 Ti16 139.97(13) . 3_766
Ti12 O89 Ti7 140.64(12) . 3_766
Ti1 O96 Zr2 101.70(9) . .
Ti7 O96 Zr2 102.48(9) . .
Ti7 O96 Ti1 134.12(11) . .
C2 C97 C222 119.5(4) . .
C238 O104 Ti16 134.2(2) . 3_766
C79 C105 C121 120.2(4) . .
C250 C110 C198 119.9(4) . .
C105 C121 C232 119.8(3) . .
C222 C121 C105 119.6(3) . .
C222 C121 C232 120.5(3) . .
C182 C124 C126 119.6(4) . .
C146 C126 C124 120.1(4) . .
C139 C130 C138 120.6(4) . .
C193 C136 C144 121.1(3) . .
C193 C136 C209 119.9(3) . .
C209 C136 C144 119.0(3) . .
C130 C138 C153 119.3(4) . .
C130 C139 C61 120.2(4) . .
O8 C144 C136 116.3(3) . .
O10 C144 O8 124.7(3) . .
O10 C144 C136 119.0(3) . .
C200 C146 C126 120.8(4) . .
C171 C152 C292 119.9(3) . .
C138 C153 C270 119.7(3) . .
C229 C153 C138 120.2(3) . .
C229 C153 C270 120.1(3) . .
C208 C155 C170 119.7(3) . .
C298 C168 C204 119.7(4) . .
C273 C170 C155 120.0(4) . .
C152 C171 C261 120.1(4) . .
C183 C173 C220 119.6(3) . .
C204 C173 C183 119.2(3) . .
C204 C173 C220 121.1(3) . .
C124 C182 C196 119.5(3) . .
C124 C182 C290 120.2(3) . .
C196 C182 C290 120.2(3) . .
C254 C183 C173 120.0(3) . .
C136 C193 C205 119.2(3) . .
C182 C196 C200 120.3(4) . .
C304 C198 C110 119.6(4) . .
C146 C200 C196 119.7(4) . .
C173 C204 C168 120.5(4) . .
C312 C205 C193 120.3(4) . .
C155 C208 C238 119.5(3) . .
C155 C208 C255 120.0(3) . .
C255 C208 C238 120.4(3) . .
C308 C209 C136 120.1(4) . .
C304 C214 C266 120.8(5) . .
O20 C220 O48 124.2(3) . .
O20 C220 C173 117.8(3) . .
O48 C220 C173 118.0(3) . .
C121 C222 C97 120.0(4) . .
C153 C229 C61 119.7(4) . .
O67 C232 O77 125.4(3) . .
O67 C232 C121 119.1(3) . .
O77 C232 C121 115.5(3) . .
O27 C238 O104 124.3(3) . .
O27 C238 C208 118.0(3) . .
O104 C238 C208 117.6(3) . .
C261 C240 C293 120.8(4) . .
O18 C245 O55 124.9(3) . .
O18 C245 C250 117.8(3) . .
O55 C245 C250 117.3(3) . .
C110 C250 C245 120.6(3) . .
C110 C250 C266 119.7(3) . .
C266 C250 C245 119.7(3) . .
C298 C254 C183 120.5(4) . .
C277 C255 C208 119.9(3) . .
C240 C261 C171 119.8(3) . .
C250 C266 C214 119.8(4) . .
O64 C270 C153 119.4(3) . .
O74 C270 O64 124.7(3) . .
O74 C270 C153 115.9(3) . .
C170 C273 C277 120.6(4) . .
C255 C277 C273 119.7(3) . .
O40 C285 C292 116.9(3) . .
O59 C285 O40 125.0(3) . .
O59 C285 C292 118.1(3) . .
O16 C290 C182 116.8(3) . .
O52 C290 O16 124.7(3) . .
O52 C290 C182 118.6(3) . .
C152 C292 C285 119.5(3) . .
C152 C292 C293 120.3(3) . .
C293 C292 C285 120.2(3) . .
C240 C293 C292 119.1(3) . .
C254 C298 C168 120.1(3) . .
C214 C304 C198 120.1(4) . .
C312 C308 C209 120.0(4) . .
C308 C312 C205 120.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr2 Ti1 3.1911(8) .
Zr2 Ti7 3.1987(8) .
Zr2 Ti12 3.2057(8) .
Zr2 Ti16 3.1940(8) .
Zr2 O10 2.209(2) .
Zr2 O18 2.192(2) .
Zr2 O20 2.174(2) .
Zr2 O34 2.210(2) .
Zr2 O38 2.212(2) .
Zr2 O52 2.190(2) .
Zr2 O81 2.200(2) .
Zr2 O96 2.195(2) .
Ti1 Ti16 3.3731(11) 3_766
Ti1 O8 2.031(2) .
Ti1 O27 2.046(2) .
Ti1 O74 2.025(2) .
Ti1 O81 1.909(2) .
Ti1 O83 1.794(2) .
Ti1 O96 1.913(2) .
Ti7 Ti12 3.3832(11) 3_766
Ti7 O16 2.058(2) .
Ti7 O38 1.902(2) .
Ti7 O40 2.025(2) 3_766
Ti7 O77 2.028(2) 3_766
Ti7 O89 1.802(2) 3_766
Ti7 O96 1.900(2) .
Ti12 Ti7 3.3833(11) 3_766
Ti12 O34 1.913(2) .
Ti12 O48 2.062(2) .
Ti12 O59 2.042(2) .
Ti12 O67 2.091(2) .
Ti12 O81 1.906(2) .
Ti12 O89 1.791(2) .
Ti16 Ti1 3.3730(11) 3_766
Ti16 O34 1.906(2) .
Ti16 O38 1.903(2) .
Ti16 O55 2.065(2) .
Ti16 O64 2.080(2) 3_766
Ti16 O83 1.795(2) 3_766
Ti16 O104 2.013(2) 3_766
C2 C79 1.367(5) .
C2 C97 1.381(5) .
O8 C144 1.269(4) .
O10 C144 1.265(4) .
O16 C290 1.266(4) .
O18 C245 1.254(4) .
O20 C220 1.267(4) .
O27 C238 1.265(4) .
O40 Ti7 2.026(2) 3_766
O40 C285 1.272(4) .
O48 C220 1.270(4) .
O52 C290 1.257(4) .
O55 C245 1.267(4) .
O59 C285 1.268(4) .
C61 C139 1.377(6) .
C61 C229 1.384(5) .
O64 Ti16 2.080(2) 3_766
O64 C270 1.273(4) .
O67 C232 1.258(4) .
O74 C270 1.272(4) .
O77 Ti7 2.028(2) 3_766
O77 C232 1.279(4) .
C79 C105 1.381(5) .
O83 Ti16 1.796(2) 3_766
O89 Ti7 1.802(2) 3_766
C97 C222 1.391(5) .
O104 Ti16 2.013(2) 3_766
O104 C238 1.279(4) .
C105 C121 1.395(5) .
C110 C198 1.394(5) .
C110 C250 1.376(5) .
C121 C222 1.374(5) .
C121 C232 1.489(4) .
C124 C126 1.394(5) .
C124 C182 1.376(5) .
C126 C146 1.367(6) .
C130 C138 1.383(5) .
C130 C139 1.371(6) .
C136 C144 1.490(4) .
C136 C193 1.375(5) .
C136 C209 1.394(5) .
C138 C153 1.386(5) .
C146 C200 1.354(6) .
C152 C171 1.381(5) .
C152 C292 1.383(4) .
C153 C229 1.383(5) .
C153 C270 1.486(5) .
C155 C170 1.387(5) .
C155 C208 1.370(5) .
C168 C204 1.394(5) .
C168 C298 1.372(5) .
C170 C273 1.369(5) .
C171 C261 1.389(5) .
C173 C183 1.385(4) .
C173 C204 1.372(4) .
C173 C220 1.487(4) .
C182 C196 1.382(5) .
C182 C290 1.490(4) .
C183 C254 1.383(5) .
C193 C205 1.395(5) .
C196 C200 1.391(5) .
C198 C304 1.372(6) .
C205 C312 1.373(5) .
C208 C238 1.470(4) .
C208 C255 1.394(4) .
C209 C308 1.374(5) .
C214 C266 1.381(6) .
C214 C304 1.358(6) .
C240 C261 1.377(5) .
C240 C293 1.382(5) .
C245 C250 1.499(5) .
C250 C266 1.377(5) .
C254 C298 1.364(5) .
C255 C277 1.372(4) .
C273 C277 1.377(5) .
C285 C292 1.485(4) .
C292 C293 1.398(4) .
C308 C312 1.367(5) .
