#------------------------------------------------------------------------------
#$Date: 2019-11-24 22:00:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/67/4516791.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_4516791
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         'C48 H80 O44 Ti8 Zr2'
_chemical_formula_sum            'C48 H80 O44 Ti8 Zr2'
_chemical_formula_weight         1926.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                104.331(3)
_cell_angle_beta                 109.519(3)
_cell_angle_gamma                110.620(3)
_cell_formula_units_Z            1
_cell_length_a                   12.064(3)
_cell_length_b                   13.543(3)
_cell_length_c                   13.806(3)
_cell_measurement_reflns_used    4052
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5466
_cell_measurement_theta_min      2.4609
_cell_volume                     1811.3(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23285
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.661
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    1.206
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0425
_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)+(0.0362P)²+0.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6896
_reflns_number_total             9407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc7b00497_si_002.cif
_cod_data_source_block           '[Ti8Zr2O12(EtCOO)16]'
_cod_original_cell_volume        1811.3(8)
_cod_database_code               4516791
_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   0.889
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C57(H57A,H57B), C62(H62A,H62B), C69(H69A,H69B), C74(H74A,
 H74B), C79(H79A,H79B), C84(H84A,H84B), C85(H85A,H85B)
2.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C72(H72A,H72B,H72C), C75(H75A,H75B,H75C), C78(H78A,H78B,
 H78C), C81(H81A,H81B,H81C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C93(H93A,
 H93B,H93C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zr1 Zr 0.35628(3) 1.08766(3) 0.27622(2) 0.01273(8) Uani 1 1 d .
Ti2 Ti 0.66415(5) 1.17100(5) 0.43428(5) 0.01436(12) Uani 1 1 d .
Ti4 Ti 0.42666(5) 0.87972(5) 0.25453(4) 0.01445(12) Uani 1 1 d .
Ti6 Ti 0.20464(5) 0.90745(5) 0.35929(5) 0.01455(12) Uani 1 1 d .
Ti8 Ti 0.44247(6) 1.19870(5) 0.53939(4) 0.01417(12) Uani 1 1 d .
O2 O 0.2912(2) 1.07108(18) 0.40669(16) 0.0147(4) Uani 1 1 d .
O4 O 0.5261(2) 1.20369(17) 0.44404(17) 0.0140(4) Uani 1 1 d .
O6 O 0.4941(2) 0.87958(18) 0.39217(17) 0.0152(4) Uani 1 1 d .
O7 O 0.5206(2) 1.04241(18) 0.29890(17) 0.0147(4) Uani 1 1 d .
O9 O 0.32582(19) 0.90116(17) 0.47217(17) 0.0151(4) Uani 1 1 d .
O12 O 0.2862(2) 0.90895(17) 0.26187(16) 0.0139(4) Uani 1 1 d .
O14 O 0.3174(2) 1.23582(18) 0.31184(17) 0.0180(5) Uani 1 1 d .
O15 O 0.3054(2) 0.99675(19) 0.09969(17) 0.0187(5) Uani 1 1 d .
O17 O 0.6939(2) 1.27066(19) 0.34490(19) 0.0213(5) Uani 1 1 d .
O20 O 0.0375(2) 0.8867(2) 0.23032(18) 0.0204(5) Uani 1 1 d .
O22 O 0.4794(2) 1.21243(19) 0.23307(18) 0.0188(5) Uani 1 1 d .
O24 O 0.3813(2) 1.31237(19) 0.49629(18) 0.0211(5) Uani 1 1 d .
O25 O 0.3164(2) 0.70277(19) 0.18981(18) 0.0252(5) Uani 1 1 d .
O28 O 0.1869(2) 0.8581(2) 0.58596(19) 0.0229(5) Uani 1 1 d .
O30 O 0.3514(2) 0.84981(19) 0.08708(17) 0.0215(5) Uani 1 1 d .
O32 O 0.1414(2) 1.01683(19) 0.17536(17) 0.0179(5) Uani 1 1 d .
O34 O 0.1017(2) 0.72800(19) 0.29078(18) 0.0239(5) Uani 1 1 d .
O35 O 0.5743(2) 0.8509(2) 0.23320(19) 0.0252(5) Uani 1 1 d .
O38 O 0.4009(2) 0.65067(19) 0.32742(18) 0.0251(5) Uani 1 1 d .
O40 O 0.0965(2) 0.9044(2) 0.44540(19) 0.0223(5) Uani 1 1 d .
O42 O 0.1871(2) 0.67896(19) 0.43107(19) 0.0242(5) Uani 1 1 d .
O44 O 0.6604(2) 0.7977(2) 0.36995(19) 0.0245(5) Uani 1 1 d .
C46 C 0.6022(3) 1.2728(3) 0.2677(3) 0.0209(7) Uani 1 1 d .
C47 C 0.5466(5) 1.3196(4) 0.0960(4) 0.0535(13) Uani 1 1 d .
H47A H 0.5375 1.2477 0.0476 0.080 Uiso 1 1 calc GR
H47B H 0.5791 1.3805 0.0708 0.080 Uiso 1 1 calc GR
H47C H 0.4594 1.3066 0.0913 0.080 Uiso 1 1 calc GR
C50 C 0.6527(3) 0.8181(3) 0.2837(3) 0.0221(7) Uani 1 1 d .
C51 C 0.2515(4) 0.8716(3) -0.0812(3) 0.0369(10) Uani 1 1 d .
H51A H 0.2435 0.7944 -0.1155 0.044 Uiso 1 1 calc R
H51B H 0.1607 0.8639 -0.1126 0.044 Uiso 1 1 calc R
C54 C 0.0386(3) 0.9346(3) 0.1623(3) 0.0198(7) Uani 1 1 d .
C56 C 0.3069(3) 0.9092(3) 0.0445(3) 0.0208(7) Uani 1 1 d .
C57 C 0.6448(4) 1.3565(3) 0.2165(3) 0.0313(9) Uani 1 1 d .
H57A H 0.6591 1.4326 0.2632 0.038 Uiso 1 1 calc R
H57B H 0.7315 1.3668 0.2196 0.038 Uiso 1 1 calc R
C59 C 0.3285(3) 0.6288(3) 0.2267(3) 0.0194(7) Uani 1 1 d .
C62 C 0.2560(4) 0.5048(3) 0.1423(3) 0.0320(9) Uani 1 1 d .
H62A H 0.2283 0.4522 0.1781 0.038 Uiso 1 1 calc R
H62B H 0.1750 0.4904 0.0782 0.038 Uiso 1 1 calc R
C63 C 0.3349(3) 1.3105(3) 0.3984(3) 0.0182(7) Uani 1 1 d .
C65 C 0.1096(3) 0.6553(3) 0.3305(3) 0.0213(7) Uani 1 1 d .
C68 C 0.1003(3) 0.8799(3) 0.5289(3) 0.0190(7) Uani 1 1 d .
C69 C 0.0196(4) 0.5284(3) 0.2552(3) 0.0395(10) Uani 1 1 d .
H69A H -0.0402 0.4956 0.2864 0.047 Uiso 1 1 calc R
H69B H 0.0756 0.4895 0.2578 0.047 Uiso 1 1 calc R
C72 C -0.0657(5) 0.4996(4) 0.1332(4) 0.0672(15) Uani 1 1 d .
H72A H -0.1102 0.4156 0.0890 0.101 Uiso 1 1 calc GR
H72B H -0.0091 0.5392 0.1035 0.101 Uiso 1 1 calc GR
H72C H -0.1332 0.5252 0.1279 0.101 Uiso 1 1 calc GR
C74 C 0.3010(4) 1.4042(3) 0.3852(3) 0.0285(8) Uani 1 1 d .
H74A H 0.2120 1.3682 0.3191 0.034 Uiso 1 1 calc R
H74B H 0.3669 1.4561 0.3690 0.034 Uiso 1 1 calc R
C75 C 0.3344(5) 0.9525(6) -0.1128(4) 0.083(2) Uani 1 1 d .
H75A H 0.2886 0.9286 -0.1945 0.124 Uiso 1 1 calc GR
H75B H 0.4204 0.9523 -0.0914 0.124 Uiso 1 1 calc GR
H75C H 0.3498 1.0307 -0.0735 0.124 Uiso 1 1 calc GR
C78 C 0.2989(5) 1.4770(4) 0.4874(4) 0.0477(12) Uani 1 1 d .
H78A H 0.2807 1.5386 0.4735 0.072 Uiso 1 1 calc GR
H78B H 0.3858 1.5116 0.5540 0.072 Uiso 1 1 calc GR
H78C H 0.2287 1.4277 0.5006 0.072 Uiso 1 1 calc GR
C79 C -0.0895(3) 0.8859(3) 0.0556(3) 0.0326(9) Uani 1 1 d .
H79A H -0.1011 0.9499 0.0395 0.039 Uiso 1 1 calc R
H79B H -0.1666 0.8401 0.0649 0.039 Uiso 1 1 calc R
C81 C 0.0021(4) 0.8571(4) 0.6635(3) 0.0367(10) Uani 1 1 d .
H81A H 0.0001 0.7824 0.6554 0.055 Uiso 1 1 calc GR
H81B H -0.0723 0.8583 0.6769 0.055 Uiso 1 1 calc GR
H81C H 0.0869 0.9197 0.7274 0.055 Uiso 1 1 calc GR
C84 C 0.7464(4) 0.8034(4) 0.2400(3) 0.0382(10) Uani 1 1 d .
H84A H 0.8382 0.8666 0.2940 0.046 Uiso 1 1 calc R
H84B H 0.7221 0.8114 0.1674 0.046 Uiso 1 1 calc R
C85 C -0.0107(3) 0.8735(3) 0.5578(3) 0.0276(8) Uani 1 1 d .
H85A H -0.0167 0.9458 0.5648 0.033 Uiso 1 1 calc R
H85B H -0.0959 0.8086 0.4940 0.033 Uiso 1 1 calc R
C88 C -0.0839(5) 0.8096(4) -0.0413(3) 0.0564(14) Uani 1 1 d .
H88A H -0.1700 0.7722 -0.1094 0.085 Uiso 1 1 calc GR
H88B H -0.0652 0.7501 -0.0224 0.085 Uiso 1 1 calc GR
H88C H -0.0130 0.8569 -0.0550 0.085 Uiso 1 1 calc GR
C89 C 0.7459(5) 0.6888(4) 0.2219(4) 0.0580(14) Uani 1 1 d .
H89A H 0.6584 0.6260 0.1616 0.087 Uiso 1 1 calc GR
H89B H 0.7636 0.6775 0.2918 0.087 Uiso 1 1 calc GR
H89C H 0.8155 0.6884 0.2004 0.087 Uiso 1 1 calc GR
C93 C 0.3481(6) 0.4831(5) 0.1017(6) 0.102(2) Uani 1 1 d .
H93A H 0.3010 0.4041 0.0428 0.153 Uiso 1 1 calc GR
H93B H 0.4250 0.4922 0.1647 0.153 Uiso 1 1 calc GR
H93C H 0.3793 0.5387 0.0706 0.153 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'
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 Ti6 102.50(2) . .
Ti4 Zr1 Ti2 66.781(19) . .
Ti4 Zr1 Ti6 66.95(2) . .
Ti4 Zr1 Ti8 102.122(17) . .
Ti8 Zr1 Ti2 66.897(17) . .
Ti8 Zr1 Ti6 66.71(2) . .
O2 Zr1 Ti2 95.48(6) . .
O2 Zr1 Ti4 95.15(5) . .
O2 Zr1 Ti6 35.60(5) . .
O2 Zr1 Ti8 35.93(6) . .
O2 Zr1 O7 110.00(7) . .
O4 Zr1 Ti2 35.50(5) . .
O4 Zr1 Ti4 94.42(5) . .
O4 Zr1 Ti6 94.64(6) . .
O4 Zr1 Ti8 35.68(5) . .
O4 Zr1 O2 70.65(8) . .
O4 Zr1 O7 70.17(8) . .
O4 Zr1 O12 108.49(7) . .
O4 Zr1 O14 80.08(8) . .
O4 Zr1 O15 142.54(8) . .
O7 Zr1 Ti2 35.68(5) . .
O7 Zr1 Ti4 35.86(5) . .
O7 Zr1 Ti6 95.39(6) . .
O7 Zr1 Ti8 95.08(5) . .
O12 Zr1 Ti2 94.70(5) . .
O12 Zr1 Ti4 35.57(5) . .
O12 Zr1 Ti6 35.73(5) . .
O12 Zr1 Ti8 94.57(5) . .
O12 Zr1 O2 70.37(7) . .
O12 Zr1 O7 70.48(8) . .
O14 Zr1 Ti2 109.38(6) . .
O14 Zr1 Ti4 173.48(6) . .
O14 Zr1 Ti6 109.77(6) . .
O14 Zr1 Ti8 71.37(6) . .
O14 Zr1 O2 79.78(8) . .
O14 Zr1 O7 142.40(8) . .
O14 Zr1 O12 143.22(8) . .
O15 Zr1 Ti2 109.25(6) . .
O15 Zr1 Ti4 71.03(6) . .
O15 Zr1 Ti6 109.66(6) . .
O15 Zr1 Ti8 173.15(6) . .
O15 Zr1 O2 142.70(8) . .
O15 Zr1 O7 79.30(8) . .
O15 Zr1 O12 79.93(8) . .
O15 Zr1 O14 115.48(8) . .
O22 Zr1 Ti2 71.30(6) . .
O22 Zr1 Ti4 109.55(6) . .
O22 Zr1 Ti6 173.80(6) . .
O22 Zr1 Ti8 109.99(6) . .
O22 Zr1 O2 143.19(8) . .
O22 Zr1 O4 80.37(8) . .
O22 Zr1 O7 79.50(8) . .
O22 Zr1 O12 142.70(8) . .
O22 Zr1 O14 73.16(8) . .
O22 Zr1 O15 73.03(8) . .
O22 Zr1 O32 114.67(8) . .
O32 Zr1 Ti2 173.92(6) . .
O32 Zr1 Ti4 109.07(6) . .
O32 Zr1 Ti6 71.52(6) . .
O32 Zr1 Ti8 110.68(6) . .
O32 Zr1 O2 80.28(8) . .
O32 Zr1 O4 144.09(8) . .
O32 Zr1 O7 142.04(8) . .
O32 Zr1 O12 79.81(8) . .
O32 Zr1 O14 74.30(8) . .
O32 Zr1 O15 72.55(8) . .
Zr1 Ti2 Ti6 128.58(2) . 2_676
O4 Ti2 Zr1 41.87(6) . .
O4 Ti2 Ti6 111.45(6) . 2_676
O4 Ti2 O17 90.64(9) . .
O4 Ti2 O28 175.14(9) . 2_676
O4 Ti2 O42 93.62(9) . 2_676
O7 Ti2 Zr1 42.91(6) . .
O7 Ti2 Ti6 113.05(7) . 2_676
O7 Ti2 O4 83.51(9) . .
O7 Ti2 O17 90.29(9) . .
O7 Ti2 O28 95.61(9) . 2_676
O7 Ti2 O42 172.83(9) . 2_676
O9 Ti2 Zr1 108.94(7) 2_676 .
O9 Ti2 Ti6 19.65(6) 2_676 2_676
O9 Ti2 O4 97.50(9) 2_676 .
O9 Ti2 O7 98.65(9) 2_676 .
O9 Ti2 O17 168.51(9) 2_676 .
O9 Ti2 O28 87.35(9) 2_676 2_676
O9 Ti2 O42 88.22(10) 2_676 2_676
O17 Ti2 Zr1 82.53(6) . .
O17 Ti2 Ti6 148.86(7) . 2_676
O28 Ti2 Zr1 136.09(7) 2_676 .
O28 Ti2 Ti6 73.30(6) 2_676 2_676
O28 Ti2 O17 84.58(9) 2_676 .
O42 Ti2 Zr1 132.66(7) 2_676 .
O42 Ti2 Ti6 74.11(7) 2_676 2_676
O42 Ti2 O17 83.16(9) 2_676 .
O42 Ti2 O28 86.70(10) 2_676 2_676
Zr1 Ti4 Ti8 127.93(2) . 2_676
O6 Ti4 Zr1 108.26(7) . .
O6 Ti4 Ti8 19.66(6) . 2_676
O6 Ti4 O7 97.89(9) . .
O6 Ti4 O12 97.36(9) . .
O6 Ti4 O25 88.07(9) . .
O6 Ti4 O30 168.63(9) . .
O6 Ti4 O35 87.89(9) . .
O7 Ti4 Zr1 43.16(6) . .
O7 Ti4 Ti8 111.93(6) . 2_676
O7 Ti4 O25 174.04(9) . .
O7 Ti4 O30 91.29(9) . .
O7 Ti4 O35 94.14(9) . .
O12 Ti4 Zr1 42.29(6) . .
O12 Ti4 Ti8 111.57(6) . 2_676
O12 Ti4 O7 84.23(9) . .
O12 Ti4 O25 95.06(9) . .
O12 Ti4 O30 90.20(9) . .
O12 Ti4 O35 174.66(9) . .
O25 Ti4 Zr1 134.70(7) . .
O25 Ti4 Ti8 73.85(6) . 2_676
O30 Ti4 Zr1 83.04(6) . .
O30 Ti4 Ti8 149.01(6) . 2_676
O30 Ti4 O25 82.79(9) . .
O35 Ti4 Zr1 134.89(7) . .
O35 Ti4 Ti8 73.76(6) . 2_676
O35 Ti4 O25 86.03(10) . .
O35 Ti4 O30 84.75(9) . .
Zr1 Ti6 Ti2 128.91(2) . 2_676
O2 Ti6 Zr1 42.77(6) . .
O2 Ti6 Ti2 112.02(6) . 2_676
O2 Ti6 O12 83.61(9) . .
O2 Ti6 O20 91.91(9) . .
O2 Ti6 O34 174.06(9) . .
O2 Ti6 O40 96.18(9) . .
O9 Ti6 Zr1 109.14(7) . .
O9 Ti6 Ti2 19.77(6) . 2_676
O9 Ti6 O2 97.70(9) . .
O9 Ti6 O12 98.91(9) . .
O9 Ti6 O20 168.49(9) . .
O9 Ti6 O34 87.56(9) . .
O9 Ti6 O40 88.90(9) . .
O12 Ti6 Zr1 42.07(6) . .
O12 Ti6 Ti2 113.05(6) . 2_676
O12 Ti6 O20 88.40(9) . .
O12 Ti6 O34 92.87(9) . .
O12 Ti6 O40 172.15(9) . .
O20 Ti6 Zr1 82.24(6) . .
O20 Ti6 Ti2 148.80(6) . 2_676
O20 Ti6 O34 83.19(9) . .
O34 Ti6 Zr1 132.69(7) . .
O34 Ti6 Ti2 73.75(6) . 2_676
O40 Ti6 Zr1 135.63(7) . .
O40 Ti6 Ti2 74.34(6) . 2_676
O40 Ti6 O20 83.76(9) . .
O40 Ti6 O34 86.65(10) . .
Zr1 Ti8 Ti4 129.95(2) . 2_676
O2 Ti8 Zr1 43.01(6) . .
O2 Ti8 Ti4 113.23(7) . 2_676
O2 Ti8 O24 90.79(9) . .
O2 Ti8 O38 172.60(9) . 2_676
O2 Ti8 O44 94.05(10) . 2_676
O4 Ti8 Zr1 42.02(6) . .
O4 Ti8 Ti4 113.26(6) . 2_676
O4 Ti8 O2 83.81(9) . .
O4 Ti8 O24 90.00(9) . .
O4 Ti8 O38 94.41(10) . 2_676
O4 Ti8 O44 172.47(9) . 2_676
O6 Ti8 Zr1 110.11(7) 2_676 .
O6 Ti8 Ti4 19.84(6) 2_676 2_676
O6 Ti8 O2 99.16(10) 2_676 .
O6 Ti8 O4 98.91(9) 2_676 .
O6 Ti8 O24 167.26(9) 2_676 .
O6 Ti8 O38 88.20(10) 2_676 2_676
O6 Ti8 O44 88.55(9) 2_676 2_676
O24 Ti8 Zr1 82.59(6) . .
O24 Ti8 Ti4 147.45(6) . 2_676
O38 Ti8 Zr1 133.45(7) 2_676 .
O38 Ti8 Ti4 74.08(7) 2_676 2_676
O38 Ti8 O24 82.02(9) 2_676 .
O44 Ti8 Zr1 134.05(7) 2_676 .
O44 Ti8 Ti4 74.22(6) 2_676 2_676
O44 Ti8 O24 82.80(9) 2_676 .
O44 Ti8 O38 86.80(10) 2_676 2_676
Ti6 O2 Zr1 101.62(9) . .
Ti6 O2 Ti8 134.54(11) . .
Ti8 O2 Zr1 101.07(9) . .
Ti2 O4 Zr1 102.63(9) . .
Ti2 O4 Ti8 135.28(11) . .
Ti8 O4 Zr1 102.31(9) . .
Ti8 O6 Ti4 140.49(12) 2_676 .
Ti2 O7 Zr1 101.42(9) . .
Ti4 O7 Zr1 100.99(9) . .
Ti4 O7 Ti2 134.94(11) . .
Ti6 O9 Ti2 140.59(12) . 2_676
Ti4 O12 Zr1 102.14(9) . .
Ti4 O12 Ti6 135.35(11) . .
Ti6 O12 Zr1 102.21(9) . .
C63 O14 Zr1 135.7(2) . .
C56 O15 Zr1 135.8(2) . .
C46 O17 Ti2 125.4(2) . .
C54 O20 Ti6 125.5(2) . .
C46 O22 Zr1 136.1(2) . .
C63 O24 Ti8 126.2(2) . .
C59 O25 Ti4 132.8(2) . .
C68 O28 Ti2 133.6(2) . 2_676
C56 O30 Ti4 125.4(2) . .
C54 O32 Zr1 134.9(2) . .
C65 O34 Ti6 132.7(2) . .
C50 O35 Ti4 133.5(2) . .
C59 O38 Ti8 132.1(2) . 2_676
C68 O40 Ti6 133.2(2) . .
C65 O42 Ti2 133.7(2) . 2_676
C50 O44 Ti8 133.0(2) . 2_676
O17 C46 C57 117.3(3) . .
O22 C46 O17 124.7(3) . .
O22 C46 C57 118.0(3) . .
O35 C50 O44 125.5(3) . .
O35 C50 C84 117.6(3) . .
O44 C50 C84 116.9(3) . .
C75 C51 C56 113.1(4) . .
O20 C54 C79 117.9(3) . .
O32 C54 O20 124.3(3) . .
O32 C54 C79 117.7(3) . .
O15 C56 O30 124.6(3) . .
O15 C56 C51 117.6(3) . .
O30 C56 C51 117.8(3) . .
C47 C57 C46 114.7(3) . .
O25 C59 O38 125.5(3) . .
O25 C59 C62 117.3(3) . .
O38 C59 C62 117.1(3) . .
C93 C62 C59 108.1(3) . .
O14 C63 O24 124.1(3) . .
O14 C63 C74 117.8(3) . .
O24 C63 C74 118.0(3) . .
O34 C65 O42 125.6(3) . .
O34 C65 C69 118.9(3) . .
O42 C65 C69 115.5(3) . .
O28 C68 O40 125.1(3) . .
O28 C68 C85 118.7(3) . .
O40 C68 C85 116.2(3) . .
C65 C69 C72 115.6(3) . .
C63 C74 C78 114.7(3) . .
C54 C79 C88 109.2(3) . .
C50 C84 C89 114.1(3) . .
C81 C85 C68 115.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Ti2 3.2005(10) .
Zr1 Ti4 3.1904(9) .
Zr1 Ti6 3.2034(8) .
Zr1 Ti8 3.1957(10) .
Zr1 O2 2.221(2) .
Zr1 O4 2.189(2) .
Zr1 O7 2.223(2) .
Zr1 O12 2.196(2) .
Zr1 O14 2.194(2) .
Zr1 O15 2.194(2) .
Zr1 O22 2.177(2) .
Zr1 O32 2.181(2) .
Ti2 Ti6 3.3801(9) 2_676
Ti2 O4 1.905(2) .
Ti2 O7 1.904(2) .
Ti2 O9 1.800(2) 2_676
Ti2 O17 2.062(2) .
Ti2 O28 2.060(2) 2_676
Ti2 O42 2.034(2) 2_676
Ti4 Ti8 3.3749(9) 2_676
Ti4 O6 1.801(2) .
Ti4 O7 1.904(2) .
Ti4 O12 1.898(2) .
Ti4 O25 2.052(2) .
Ti4 O30 2.051(2) .
Ti4 O35 2.049(2) .
Ti6 Ti2 3.3801(9) 2_676
Ti6 O2 1.904(2) .
Ti6 O9 1.790(2) .
Ti6 O12 1.914(2) .
Ti6 O20 2.067(2) .
Ti6 O34 2.072(2) .
Ti6 O40 2.035(2) .
Ti8 Ti4 3.3749(9) 2_676
Ti8 O2 1.911(2) .
Ti8 O4 1.908(2) .
Ti8 O6 1.785(2) 2_676
Ti8 O24 2.057(2) .
Ti8 O38 2.054(2) 2_676
Ti8 O44 2.040(2) 2_676
O6 Ti8 1.785(2) 2_676
O9 Ti2 1.800(2) 2_676
O14 C63 1.256(4) .
O15 C56 1.250(4) .
O17 C46 1.269(4) .
O20 C54 1.267(4) .
O22 C46 1.254(4) .
O24 C63 1.268(4) .
O25 C59 1.260(4) .
O28 Ti2 2.060(2) 2_676
O28 C68 1.258(4) .
O30 C56 1.268(4) .
O32 C54 1.260(4) .
O34 C65 1.256(4) .
O35 C50 1.260(4) .
O38 Ti8 2.054(2) 2_676
O38 C59 1.260(4) .
O40 C68 1.267(4) .
O42 Ti2 2.034(2) 2_676
O42 C65 1.267(4) .
O44 Ti8 2.040(2) 2_676
O44 C50 1.268(4) .
C46 C57 1.509(5) .
C47 C57 1.509(5) .
C50 C84 1.495(5) .
C51 C56 1.506(4) .
C51 C75 1.465(6) .
C54 C79 1.508(4) .
C59 C62 1.503(4) .
C62 C93 1.483(6) .
C63 C74 1.497(4) .
C65 C69 1.503(5) .
C68 C85 1.501(4) .
C69 C72 1.511(6) .
C74 C78 1.522(5) .
C79 C88 1.512(6) .
C81 C85 1.496(5) .
C84 C89 1.508(6) .
