#------------------------------------------------------------------------------ #$Date: 2019-11-07 22:50:16 +0200 (Thu, 07 Nov 2019) $ #$Revision: 223870 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551220.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_1551220 loop_ _publ_author_name 'Ding, Qing-Rong' 'Xu, Gui-Lan' 'Zhang, Lei' 'Zhang, Jian' _publ_section_title ; Ligand-directed assembly engineering of trapezoidal {Ti5} building blocks stabilized by dimethylglyoxime. ; _journal_issue 27 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 9916 _journal_page_last 9919 _journal_paper_doi 10.1039/c9dt02032b _journal_volume 48 _journal_year 2019 _chemical_formula_moiety 'C196 H358 N12 O72 Ti20' _chemical_formula_sum 'C196 H358 N12 O72 Ti20' _chemical_formula_weight 4992.30 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL-2014 _audit_update_record ; 2019-06-03 deposited with the CCDC. 2019-06-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 120.487(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 22.1405(13) _cell_length_b 26.7150(10) _cell_length_c 25.288(3) _cell_measurement_reflns_used 4680 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 48.3330 _cell_measurement_theta_min 5.6020 _cell_volume 12889.5(19) _computing_cell_refinement 'Bruker FRAMBO' _computing_data_collection 'Bruker FRAMBO' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10.3530 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0986 _diffrn_reflns_av_unetI/netI 0.1651 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 50338 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.424 _diffrn_reflns_theta_min 3.505 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.583 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.33803 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour crimson _exptl_crystal_density_diffrn 1.286 _exptl_crystal_description block _exptl_crystal_F_000 5268 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.873 _refine_diff_density_min -0.618 _refine_diff_density_rms 0.114 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 1351 _refine_ls_number_reflns 24068 _refine_ls_number_restraints 1337 _refine_ls_restrained_S_all 1.101 _refine_ls_R_factor_all 0.2870 _refine_ls_R_factor_gt 0.1490 _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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3694 _refine_ls_wR_factor_ref 0.4859 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7474 _reflns_number_total 24068 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt02032b2.cif _cod_data_source_block b_CCDC1 _cod_depositor_comments 'Adding full bibliography for 1551215--1551222.cif.' _cod_database_code 1551220 _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. ; _oxdiff_exptl_absorpt_empirical_full_min 0.596 _oxdiff_exptl_absorpt_empirical_full_max 2.009 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL b in P2(1)/n New: P21/c CELL 1.54178 22.1405 26.715 25.288 90 120.487 90 ZERR 2 0.0013 0.001 0.003 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Ti UNIT 392 716 24 144 40 DFIX 1.45 C3AA C0AA DFIX 1.45 C1BA C0AA DFIX 2.3 C3AA C1BA DFIX 2.2 O1 C3AA DFIX 1.4 C2AA C1 SIMU 0.005 0.01 3.8 C85 C2 C86 C87 C4 C88 C5 C89 C6 C90 C7 C91 C92 C9 C93 = C10 C11 C94 C95 C13 C96 C14 C97 C15 C98 C99 C84 C18 C19 C21 C22 C23 C24 C25 = C26 C27 C28 C29 C30 C31 C32 C33 C34 C35 C36 C37 C38 C39 C40 C41 C42 C43 C44 = C45 C46 C47 C48 C49 C50 C51 C52 C53 C54 C55 C56 C57 C58 C59 C60 C61 C62 C63 = C64 C65 C66 C73 C74 C76 C77 C78 C79 C81 C83 C82 C1AA C1 C2AA C4AA C5AA C6AA = C7AA C8 C8AA C9AA C0BA C0AA C1BA C3AA SIMU 0.01 0.02 3.8 O1 C0AA C3AA C1BA ISOR 0.01 0.02 C76 ISOR 0.01 0.02 C10 ISOR 0.01 0.02 C79 C4 ISOR 0.01 0.02 C2 C56 ISOR 0.001 0.002 O28 C61 C7 C14 ISOR 0.001 0.002 O31 C6 C15 C63 ISOR 0.001 0.002 O27 C78 C66 C73 ISOR 0.001 0.002 O33 ISOR 0.01 0.02 O34 ISOR 0.01 0.02 C0AA L.S. 40 PLAN -30 BOND $H CONF ABIN fmap 2 acta OMIT 5 1 0 OMIT -3 2 7 OMIT -2 3 5 OMIT -3 5 2 OMIT -1 5 1 OMIT -3 1 5 OMIT -4 5 4 OMIT -4 5 6 OMIT -2 5 5 OMIT 2 5 4 OMIT -8 20 2 OMIT -3 3 3 OMIT -2 3 3 OMIT 0 0 4 OMIT -3 4 4 OMIT -5 0 6 OMIT -3 5 4 OMIT -3 3 2 OMIT 2 6 0 OMIT 0 9 5 OMIT 0 8 0 OMIT -4 5 3 OMIT -3 6 1 OMIT 3 5 4 OMIT -7 2 6 OMIT -7 7 4 OMIT 1 4 4 OMIT 4 6 2 OMIT -2 1 5 OMIT 4 5 5 OMIT 0 7 3 OMIT -7 0 8 OMIT -10 2 2 OMIT -1 6 6 REM REM REM WGHT 0.200000 FVAR 0.05067 TI1 5 0.068914 0.076520 0.886864 11.00000 0.10829 0.29299 = 0.06306 0.00763 0.02088 -0.01479 TI10 5 -0.382383 -0.279002 0.171990 11.00000 0.07321 0.07945 = 0.05766 -0.01578 0.01711 -0.00643 TI2 5 -0.554001 -0.222018 0.067023 11.00000 0.06501 0.10104 = 0.05404 -0.01903 0.01524 0.00224 TI3 5 -0.526258 -0.309982 0.158314 11.00000 0.09854 0.07386 = 0.07700 -0.03191 0.04136 -0.02240 TI4 5 0.105569 0.098551 0.784856 11.00000 0.05245 0.12593 = 0.07786 0.00059 0.00958 -0.00474 TI5 5 -0.352508 -0.350682 0.280970 11.00000 0.13072 0.08178 = 0.06667 -0.01710 0.03548 -0.00440 TI6 5 -0.688625 -0.243780 0.074358 11.00000 0.07857 0.11810 = 0.11636 -0.04049 0.04300 -0.01162 TI7 5 0.125339 0.005145 0.695269 11.00000 0.07225 0.15154 = 0.16924 -0.02628 0.05446 -0.00491 TI8 5 0.131090 -0.015657 0.818356 11.00000 0.05431 0.14654 = 0.18595 0.06035 0.02734 0.01077 TI9 5 0.028781 0.188627 0.842267 11.00000 0.06191 0.26238 = 0.14440 -0.09339 0.00560 0.01004 O0AA 4 0.032417 0.139475 0.907805 11.00000 0.11676 0.40415 = 0.09950 -0.09407 0.06189 -0.03651 O35 4 -0.479484 -0.267285 0.120452 11.00000 0.06822 0.07890 = 0.05075 -0.02044 0.02779 -0.01199 O36 4 -0.532945 -0.187020 0.152440 11.00000 0.09384 0.07547 = 0.06930 -0.01805 0.03478 -0.00194 O3 4 -0.423720 -0.321621 0.207887 11.00000 0.12319 0.06170 = 0.07665 -0.01543 0.04747 0.00595 O4 4 -0.508890 -0.251422 0.216883 11.00000 0.09485 0.08065 = 0.06479 -0.02613 0.03740 -0.01588 O5 4 0.004417 0.072833 0.727536 11.00000 0.06220 0.10946 = 0.06496 0.00077 0.00970 0.00020 O6 4 -0.547597 -0.367739 0.118802 11.00000 0.10754 0.08104 = 0.12082 -0.05784 0.05858 -0.02714 O7 4 -0.346452 -0.218140 0.197902 11.00000 0.06807 0.06695 = 0.07502 -0.01831 0.00900 -0.01178 O8 4 -0.513114 -0.166703 0.058784 11.00000 0.08066 0.10359 = 0.05349 0.00038 0.01797 -0.00271 O9 4 -0.361636 -0.297239 0.114729 11.00000 0.07188 0.12426 = 0.05955 -0.03031 0.01824 -0.00913 O10 4 -0.603448 -0.273385 0.092502 11.00000 0.07259 0.08744 = 0.08562 -0.03760 0.03701 -0.02062 O11 4 -0.578031 -0.247313 -0.006544 11.00000 0.06377 0.12827 = 0.05053 -0.02574 0.01273 0.00452 O12 4 -0.302139 -0.316800 0.243334 11.00000 0.09611 0.10240 = 0.07493 -0.01554 0.02834 0.00752 O13 4 0.020073 -0.009337 0.749367 11.00000 0.05806 0.08701 = 0.14311 0.00985 0.02713 0.00974 O14 4 -0.436635 -0.376641 0.277349 11.00000 0.14919 0.08364 = 0.07092 -0.00674 0.05059 -0.01592 O15 4 -0.651650 -0.195391 0.037022 11.00000 0.08807 0.12448 = 0.07047 -0.01281 0.02413 -0.00349 O16 4 0.137555 0.037241 0.766531 11.00000 0.05271 0.13534 = 0.10321 -0.00856 0.02446 0.00792 O17 4 0.188129 0.129168 0.827266 11.00000 0.06674 0.12538 = 0.08911 -0.01936 0.01225 -0.01982 O18 4 -0.677506 -0.291896 0.137979 11.00000 0.13236 0.11501 = 0.22385 -0.05049 0.13270 -0.03375 O19 4 -0.311540 -0.410491 0.296204 11.00000 0.16164 0.07713 = 0.07657 -0.01347 0.02164 0.01565 O20 4 -0.316573 -0.315685 0.350147 11.00000 0.14728 0.10950 = 0.07740 -0.03270 0.04772 -0.01990 O21 4 0.069302 0.128756 0.834348 11.00000 0.07812 0.18625 = 0.09850 -0.02933 0.03313 -0.00362 O22 4 0.112328 0.046637 0.847225 11.00000 0.07879 0.13750 = 0.12464 0.03264 0.02749 0.00884 O23 4 0.122405 0.071617 0.668521 11.00000 0.09654 0.20175 = 0.10268 -0.01093 0.05354 0.00969 O24 4 0.034202 0.205031 0.769412 11.00000 0.06633 0.14612 = 0.19726 -0.07860 0.03221 -0.03237 O25 4 -0.718224 -0.197733 0.109346 11.00000 0.17225 0.11594 = 0.16343 -0.04317 0.08616 0.00988 O26 4 0.224328 -0.019963 0.872445 11.00000 0.05274 0.17226 = 0.23088 0.09580 0.03038 0.01230 O27 4 0.133499 -0.052391 0.748487 11.00000 0.14552 0.14595 = 0.14674 0.00010 0.07422 -0.00007 O28 4 0.193541 -0.008797 0.678047 11.00000 0.17022 0.17065 = 0.17107 -0.00045 0.08681 0.00040 O29 4 -0.760543 -0.269891 0.009436 11.00000 0.06967 0.25402 = 0.16104 -0.08117 0.03155 -0.04229 O30 4 0.102825 -0.066419 0.846142 11.00000 0.06306 0.17474 = 0.24491 0.08623 0.04489 0.01307 O31 4 0.042240 -0.009705 0.633621 11.00000 0.17376 0.17373 = 0.17390 0.00000 0.08776 -0.00001 O32 4 0.129106 0.063906 0.960910 11.00000 0.24070 0.27243 = 0.11609 0.00973 0.04247 0.01389 O33 4 -0.062796 0.204851 0.802663 11.00000 0.20892 0.20979 = 0.20921 -0.00019 0.10602 0.00019 O34 4 -0.009400 0.040287 0.858586 11.00000 0.17330 0.21618 = 0.17349 -0.00792 0.10284 -0.04124 N1 3 -0.421866 -0.027343 0.486431 11.00000 0.06414 0.05059 = 0.04049 -0.00087 0.01130 -0.00294 N2 3 -0.575762 -0.036767 0.425070 11.00000 0.05545 0.04495 = 0.04335 -0.00201 0.01125 0.00060 N3 3 -0.499233 -0.355128 0.244491 11.00000 0.10955 0.07949 = 0.10481 -0.03864 0.05574 -0.02688 N4 3 -0.616024 -0.315792 0.174845 11.00000 0.09068 0.08606 = 0.08655 -0.03516 0.03382 -0.00812 N5 3 0.102523 0.110797 0.695485 11.00000 0.05573 0.12792 = 0.08703 0.01117 0.00813 -0.01409 N6 3 0.056737 0.173039 0.742387 11.00000 0.05101 0.10959 = 0.12810 -0.03536 0.01221 -0.01902 C85 1 -0.431682 -0.058729 0.439165 11.00000 0.07499 0.06873 = 0.05551 -0.00242 0.02916 -0.00109 C2 1 0.225760 0.073260 1.043909 11.00000 0.27919 0.26460 = 0.25539 0.01693 0.12037 -0.00355 C86 1 -0.350933 -0.020023 0.522721 11.00000 0.07275 0.07441 = 0.05783 -0.00279 0.03107 -0.00216 C87 1 -0.496812 -0.075407 0.392624 11.00000 0.07632 0.06994 = 0.05568 -0.00353 0.02955 -0.00068 C4 1 0.071442 0.166157 1.005533 11.00000 0.25865 0.27419 = 0.20978 -0.02182 0.11458 -0.01848 C88 1 -0.314300 -0.046618 0.496468 11.00000 0.07387 0.07387 = 0.05725 -0.00301 0.02998 -0.00213 C5 1 -0.495708 -0.108793 0.345542 11.00000 0.07703 0.06915 = 0.05592 -0.00573 0.02979 0.00174 C89 1 -0.316925 0.009390 0.575606 11.00000 0.07308 0.07711 = 0.06098 -0.00207 0.03076 -0.00330 C6 1 0.000004 -0.000928 0.575584 11.00000 0.16453 0.16431 = 0.16412 -0.00003 0.08321 0.00007 C90 1 -0.560471 -0.065555 0.387309 11.00000 0.07604 0.06763 = 0.05471 -0.00217 0.02742 -0.00090 C7 1 0.224614 0.023814 0.615327 11.00000 0.25672 0.25766 = 0.25675 -0.00019 0.13042 0.00043 C91 1 -0.367638 -0.070297 0.444486 11.00000 0.07441 0.07086 = 0.05624 -0.00256 0.02953 -0.00191 C92 1 -0.353315 0.034918 0.599371 11.00000 0.07427 0.07692 = 0.06047 -0.00260 0.02773 -0.00467 C9 1 0.035858 -0.098065 0.835521 11.00000 0.12876 0.14733 = 0.13183 0.01122 0.03298 -0.00244 C93 1 -0.628805 -0.083313 0.335368 11.00000 0.07878 0.06823 = 0.05675 -0.00380 0.02586 -0.00053 C10 1 -0.831993 -0.283927 -0.017886 11.00000 0.25630 0.29759 = 0.28967 -0.03369 0.15279 0.00096 C11 1 -0.507931 -0.170935 0.253701 11.00000 0.08254 0.07748 = 0.06376 -0.00831 0.03298 0.00211 C94 1 -0.241847 0.012802 0.609392 11.00000 0.07548 0.08056 = 0.06366 -0.00242 0.03002 -0.00347 C95 1 -0.505173 -0.191399 0.305716 11.00000 0.08111 0.07404 = 0.06104 -0.00663 0.03008 0.00277 C13 1 -0.061406 0.004335 0.843156 11.00000 0.10462 0.11900 = 0.10188 0.00678 0.02712 -0.00207 C96 1 -0.319009 0.065104 0.656357 11.00000 0.07486 0.07597 = 0.05804 -0.00255 0.02722 -0.00641 C14 1 0.316607 -0.011595 0.710316 11.00000 0.25576 0.25670 = 0.25624 -0.00010 0.12948 -0.00008 C97 1 -0.094315 0.022208 0.680478 11.00000 0.07880 0.08866 = 0.07234 0.00012 0.03222 -0.00282 C15 1 -0.061709 -0.046760 0.553892 11.00000 0.15997 0.15965 = 0.16013 0.00108 0.07900 -0.00215 C98 1 -0.499924 -0.159992 0.351593 11.00000 0.07993 0.07150 = 0.05740 -0.00525 0.02852 0.00027 C99 1 -0.498345 -0.088273 0.294707 11.00000 0.07920 0.07144 = 0.05737 -0.00497 0.02908 0.00126 C84 1 -0.125663 -0.024323 0.676612 11.00000 0.08022 0.08984 = 0.07379 -0.00048 0.03027 -0.00220 C18 1 -0.207305 0.058769 0.613372 11.00000 0.07571 0.08242 = 0.06644 -0.00106 0.02966 -0.00435 C19 1 -0.517146 -0.204422 0.203238 11.00000 0.08230 0.07682 = 0.06095 -0.00911 0.02998 0.00191 C21 1 -0.200572 -0.029012 0.640244 11.00000 0.07604 0.08229 = 0.06534 -0.00071 0.03006 -0.00257 C22 1 -0.504416 -0.118001 0.247392 11.00000 0.08188 0.07339 = 0.06002 -0.00581 0.03009 0.00127 C23 1 -0.135714 0.063680 0.648853 11.00000 0.07868 0.08767 = 0.07085 0.00093 0.03163 -0.00285 C24 1 -0.588348 -0.412657 0.089585 11.00000 0.09297 0.09020 = 0.10556 -0.03310 0.03837 -0.02093 C25 1 -0.018136 0.027055 0.721150 11.00000 0.08278 0.09344 = 0.07707 0.00159 0.03157 -0.00215 C26 1 -0.343531 -0.180037 0.240079 11.00000 0.08839 0.08967 = 0.07224 -0.01635 0.02258 0.00027 C27 1 0.079754 0.150444 0.667170 11.00000 0.07000 0.14853 = 0.10051 0.01179 0.00617 -0.01546 C28 1 0.057266 0.188663 0.691589 11.00000 0.07101 0.14748 = 0.10006 0.01139 0.00655 -0.01810 C29 1 -0.573767 -0.449790 0.139090 11.00000 0.10181 0.10099 = 0.10827 -0.02545 0.03972 -0.01914 C30 1 -0.369474 -0.130442 0.205624 11.00000 0.09525 0.08893 = 0.07566 -0.01264 0.02036 -0.00393 C31 1 -0.227411 -0.317163 0.261947 11.00000 0.10718 0.14261 = 0.08187 0.00158 0.02063 0.01418 C32 1 -0.609753 -0.340443 0.221189 11.00000 0.12545 0.12095 = 0.11480 -0.02443 0.05857 -0.03152 C33 1 -0.663320 -0.397454 0.055133 11.00000 0.10300 0.09764 = 0.10780 -0.03249 0.02868 -0.01830 C34 1 0.238920 0.166187 0.864100 11.00000 0.08272 0.16175 = 0.08136 -0.02468 0.01262 -0.03307 C35 1 -0.355146 -0.312979 0.024999 11.00000 0.14884 0.13768 = 0.09238 -0.03225 0.07484 -0.03061 C36 1 -0.323167 -0.457230 0.265204 11.00000 0.16589 0.13097 = 0.09443 -0.01297 0.04480 -0.01033 C37 1 -0.437074 -0.362806 0.053704 11.00000 0.15244 0.13403 = 0.10136 -0.03991 0.06546 -0.01941 C38 1 -0.547676 -0.362430 0.258786 11.00000 0.12666 0.11793 = 0.11475 -0.02032 0.05270 -0.03035 C39 1 -0.215946 -0.359276 0.226749 11.00000 0.11266 0.14513 = 0.09352 -0.00620 0.03907 0.01916 C40 1 -0.180408 -0.325070 0.329717 11.00000 0.11532 0.14760 = 0.08744 0.00246 0.02393 0.01894 C41 1 -0.266336 -0.176346 0.293809 11.00000 0.10410 0.11742 = 0.07814 -0.02620 0.02371 -0.01176 C42 1 -0.337459 -0.276006 0.381802 11.00000 0.14384 0.16360 = 0.09581 -0.05254 0.05159 -0.04336 C43 1 -0.633835 -0.269443 -0.058215 11.00000 0.22876 0.16595 = 0.07008 -0.01853 0.05580 -0.03200 C44 1 0.214523 0.217100 0.834661 11.00000 0.08649 0.15816 = 0.09689 -0.01580 0.01078 -0.03207 C45 1 -0.370188 -0.442876 0.192403 11.00000 0.14828 0.13512 = 0.09390 -0.02259 0.04619 -0.00010 C46 1 -0.396592 -0.319847 0.056395 11.00000 0.15079 0.14427 = 0.10740 -0.05203 0.07052 -0.02693 C47 1 -0.502679 -0.143279 0.015045 11.00000 0.13438 0.13148 = 0.17126 0.02431 0.08017 0.02218 C48 1 -0.679984 -0.146925 0.004961 11.00000 0.12677 0.14200 = 0.15840 0.00621 0.04477 0.04357 C49 1 -0.383882 -0.299451 0.402144 11.00000 0.13612 0.16559 = 0.09567 -0.03342 0.04831 -0.04090 C50 1 -0.654275 -0.106715 0.056149 11.00000 0.13605 0.14444 = 0.15738 0.00111 0.05676 0.04202 C51 1 -0.528587 -0.400883 0.314142 11.00000 0.13834 0.13366 = 0.11836 -0.01411 0.05402 -0.03392 C52 1 0.078371 0.161694 0.606099 11.00000 0.08187 0.15298 = 0.10556 0.01938 0.01016 -0.01026 C53 1 -0.347439 -0.493893 0.291535 11.00000 0.16944 0.13680 = 0.10413 -0.01814 0.04786 -0.01905 C54 1 -0.436428 -0.163650 0.020221 11.00000 0.13284 0.12652 = 0.17537 0.02590 0.07949 0.01952 C55 1 -0.671096 -0.340392 0.234784 11.00000 0.13044 0.12820 = 0.12259 -0.02079 0.05951 -0.02345 C56 1 -0.705678 -0.166475 0.169261 11.00000 0.10802 0.10924 = 0.09660 -0.00185 0.03863 0.00704 C57 1 0.030075 0.243188 0.667745 11.00000 0.08488 0.15256 = 0.11705 0.01515 -0.00112 -0.01309 C58 1 0.250005 0.159894 0.929065 11.00000 0.09714 0.16700 = 0.08353 -0.02229 0.00872 -0.02947 C59 1 -0.640167 -0.246384 -0.113746 11.00000 0.23343 0.17494 = 0.08627 -0.01511 0.05200 -0.03092 C60 1 -0.626940 -0.319754 -0.054352 11.00000 0.23689 0.18067 = 0.09041 -0.01548 0.05201 -0.03679 C61 1 0.250487 0.025328 0.678754 11.00000 0.25383 0.25386 = 0.25393 0.00003 0.12885 -0.00007 C62 1 -0.502419 -0.088965 0.015165 11.00000 0.13248 0.12858 = 0.17927 0.02646 0.07414 0.01906 C63 1 -0.049172 0.039150 0.560741 11.00000 0.11850 0.11966 = 0.11804 -0.00098 0.05891 0.00200 C64 1 -0.127225 0.036860 0.811317 11.00000 0.11168 0.13338 = 0.10963 0.00306 0.01946 0.00619 C65 1 -0.159786 0.161965 0.740485 11.00000 0.13232 0.14835 = 0.13252 0.01267 0.01138 -0.00676 C66 1 0.110444 -0.112664 0.660743 11.00000 0.19763 0.19728 = 0.19817 -0.00122 0.09936 0.00038 C73 1 0.200347 -0.121087 0.782930 11.00000 0.20935 0.20863 = 0.20865 0.00044 0.10505 0.00006 C74 1 -0.752994 -0.152086 -0.038460 11.00000 0.14041 0.16385 = 0.16625 0.00260 0.04653 0.04435 C76 1 -0.862709 -0.269862 0.019899 11.00000 0.25424 0.30557 = 0.29302 -0.03666 0.15353 -0.00531 C77 1 -0.851653 -0.331187 -0.047649 11.00000 0.24459 0.29663 = 0.29654 -0.04104 0.15705 -0.00405 C78 1 0.127626 -0.115359 0.728754 11.00000 0.19596 0.19602 = 0.19622 0.00029 0.09913 -0.00005 C79 1 0.003651 0.165499 0.948336 11.00000 0.25032 0.26047 = 0.20917 -0.01736 0.12066 -0.01755 C81 1 0.307706 -0.001594 0.852521 11.00000 0.24947 0.26459 = 0.25648 0.00724 0.11396 0.00023 C83 1 0.329483 0.018331 0.955367 11.00000 0.25163 0.26618 = 0.25767 0.00784 0.11897 0.00221 C82 1 0.285206 0.022183 0.884750 11.00000 0.24367 0.26341 = 0.25252 0.01170 0.11017 0.00339 O1 4 0.080965 0.238297 0.890135 11.00000 0.23908 0.20424 = 0.24031 -0.09129 0.09486 0.04120 C1AA 1 -0.036724 0.129237 0.954721 11.00000 0.26108 0.26962 = 0.20567 -0.02396 0.11457 -0.01395 C1 1 -0.127217 0.241634 0.712078 11.00000 0.15375 0.18259 = 0.16662 0.03495 0.00864 -0.01048 C2AA 1 -0.130723 0.209291 0.753009 11.00000 0.14669 0.17805 = 0.15840 0.03940 -0.00256 -0.01213 C4AA 1 -0.285119 -0.243927 0.415168 11.00000 0.13976 0.15959 = 0.10166 -0.04360 0.03987 -0.03878 C5AA 1 -0.057113 -0.010059 0.906134 11.00000 0.12787 0.15752 = 0.12963 0.01796 0.02667 -0.00496 C6AA 1 0.172396 -0.013314 1.026043 11.00000 0.27409 0.26398 = 0.25592 0.02076 0.12019 0.00269 C7AA 1 0.063609 -0.122283 0.888720 11.00000 0.16536 0.17882 = 0.17397 0.01653 0.03383 -0.00455 C8 1 0.011693 -0.131590 0.784422 11.00000 0.16750 0.17867 = 0.17943 0.00672 0.05284 -0.00398 C8AA 1 0.206904 0.020512 1.004313 11.00000 0.27170 0.26711 = 0.25842 0.01456 0.11845 0.00213 C9AA 1 -0.698384 -0.202046 0.210672 11.00000 0.12304 0.12325 = 0.11545 -0.01073 0.03949 0.00201 C0BA 1 -0.764801 -0.130766 0.139513 11.00000 0.13654 0.13957 = 0.13588 -0.00033 0.04650 0.00585 C0AA 1 0.092529 0.282235 0.909035 11.00000 0.25786 0.23054 = 0.24995 -0.05062 0.11428 0.02486 C1BA 1 0.078323 0.311715 0.949745 11.00000 0.27092 0.23070 = 0.25508 -0.06195 0.11277 0.02958 C3AA 1 0.098141 0.315882 0.868629 11.00000 0.26656 0.22711 = 0.25425 -0.05223 0.11332 0.02615 HKLF 4 1 -1 0 0 0 -1 0 1 0 1 REM b in P2(1)/n New: P21/c REM R1 = 0.1490 for 7474 Fo > 4sig(Fo) and 0.2870 for all 24068 data REM 1351 parameters refined using 1337 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.873, deepest hole -0.618, 1-sigma level 0.114 Q1 1 -0.0726 0.1647 0.8033 11.00000 0.05 0.69 Q2 1 0.1549 0.3231 0.9099 11.00000 0.05 0.62 Q3 1 -0.4121 -0.3381 0.2521 11.00000 0.05 0.61 Q4 1 -0.0688 0.0513 0.8659 11.00000 0.05 0.59 Q5 1 0.0323 0.1193 0.9692 11.00000 0.05 0.59 Q6 1 -0.0291 -0.0643 0.5389 11.00000 0.05 0.58 Q7 1 0.1261 -0.0097 0.7779 11.00000 0.05 0.58 Q8 1 -0.7622 -0.1829 0.1320 11.00000 0.05 0.57 Q9 1 0.2725 0.0476 1.0422 11.00000 0.05 0.57 Q10 1 -0.0820 0.0012 0.5632 11.00000 0.05 0.56 Q11 1 -0.8424 -0.3353 -0.0235 11.00000 0.05 0.55 Q12 1 0.3315 -0.0512 0.8751 11.00000 0.05 0.55 Q13 1 -0.5028 -0.2203 0.0928 11.00000 0.05 0.54 Q14 1 -0.0595 0.2319 0.7988 11.00000 0.05 0.53 Q15 1 -0.6865 -0.1437 -0.0425 11.00000 0.05 0.53 Q16 1 0.2199 -0.0193 0.6055 11.00000 0.05 0.52 Q17 1 0.1218 -0.0500 0.7066 11.00000 0.05 0.52 Q18 1 -0.8341 -0.3182 0.0377 11.00000 0.05 0.51 Q19 1 0.1799 0.0530 1.0035 11.00000 0.05 0.50 Q20 1 -0.0371 0.0551 0.5289 11.00000 0.05 0.50 Q21 1 0.0581 -0.0798 0.9245 11.00000 0.05 0.50 Q22 1 0.2599 -0.0963 0.8243 11.00000 0.05 0.49 Q23 1 -0.2569 -0.2724 0.4419 11.00000 0.05 0.48 Q24 1 -0.3839 -0.4853 0.2795 11.00000 0.05 0.48 Q25 1 0.2129 0.0658 0.5986 11.00000 0.05 0.47 Q26 1 -0.5430 -0.2680 0.1020 11.00000 0.05 0.47 Q27 1 0.0968 0.1312 1.0221 11.00000 0.05 0.47 Q28 1 0.1023 0.2015 0.9955 11.00000 0.05 0.47 Q29 1 -0.5829 -0.3029 0.1329 11.00000 0.05 0.46 Q30 1 -0.3721 -0.3168 0.2201 11.00000 0.05 0.46 ; _shelx_res_checksum 59085 _shelx_fab_file ; -26 0 8 0.0478 -0.0395 -26 0 10 0.6242 0.0383 -26 0 12 2.3136 -0.0104 -26 0 14 0.0561 0.0366 -26 0 16 -1.7430 0.0604 -26 0 18 1.5143 -0.0366 -26 0 20 -1.0733 0.0215 -26 1 8 1.0079 -0.0272 -26 1 9 -0.9938 -0.0572 -26 1 10 -0.5013 0.0004 -26 1 11 -1.2865 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-0.3465 -0.0124 17 16 4 -0.4288 -0.0353 17 16 5 1.6225 -0.0211 17 17 0 1.5639 -0.0102 17 17 1 3.5701 0.0424 17 17 2 -0.2405 0.0284 17 17 3 0.7468 0.0586 17 17 4 -1.7751 0.0688 17 18 0 -2.5412 -0.0345 17 18 1 -0.1084 -0.0367 17 18 2 0.6051 -0.0805 17 18 3 1.7023 -0.0195 17 18 4 0.1054 -0.0615 17 19 0 -1.2705 0.0418 17 19 1 -1.3501 -0.0001 17 19 2 -1.1136 0.0055 17 19 3 -0.1804 0.0408 17 20 0 1.6197 0.0405 17 20 1 1.0277 -0.0320 17 21 0 1.6301 0.0441 18 0 0 4.6343 0.3971 18 0 2 3.2272 0.2729 18 0 4 -2.7562 0.0178 18 0 6 -2.4126 0.0384 18 0 8 -0.7208 0.0962 18 1 0 -1.3783 -0.1311 18 1 1 -2.5568 -0.2159 18 1 2 2.8106 0.1624 18 1 3 0.0473 -0.1404 18 1 4 1.6156 0.0789 18 1 5 2.0290 -0.0432 18 1 6 -1.0696 -0.0502 18 1 7 0.9016 -0.0289 18 1 8 -0.7675 -0.0196 18 1 9 -0.2016 -0.0635 18 2 0 -0.8072 -0.1514 18 2 1 -1.7110 0.0639 18 2 2 -0.1717 0.0192 18 2 3 -2.8346 -0.0544 18 2 4 1.0167 0.1347 18 2 5 0.1211 -0.0475 18 2 6 -0.7823 0.0482 18 2 7 1.2280 0.0298 18 2 8 0.3490 -0.0065 18 2 9 1.0484 0.0539 18 3 0 1.5142 -0.0716 18 3 1 0.8189 0.0413 18 3 2 0.5321 -0.1480 18 3 3 -1.6455 0.0057 18 3 4 1.8177 -0.0028 18 3 5 -0.5661 -0.0327 18 3 6 0.2353 0.0537 18 3 7 0.4819 -0.0621 18 3 8 -1.6236 -0.0422 18 3 9 -1.0323 -0.0181 18 4 0 0.6738 0.0981 18 4 1 0.5453 0.0751 18 4 2 0.3033 -0.0080 18 4 3 -1.3180 0.0203 18 4 4 -0.4012 -0.0576 18 4 5 -2.9005 0.0290 18 4 6 0.7436 0.0362 18 4 7 1.0926 0.0314 18 4 8 0.3364 0.0663 18 4 9 0.8908 0.0168 18 5 0 -0.1923 -0.0483 18 5 1 -0.0924 0.0190 18 5 2 2.1819 0.0225 18 5 3 2.6918 0.0143 18 5 4 2.0690 -0.0184 18 5 5 -0.7435 -0.0299 18 5 6 0.2789 -0.0805 18 5 7 -1.6445 -0.0156 18 5 8 -0.2030 -0.0058 18 5 9 1.1243 0.0253 18 6 0 -0.5248 -0.0188 18 6 1 -3.2546 0.0028 18 6 2 -1.8748 -0.0220 18 6 3 -1.9152 0.0421 18 6 4 0.3019 0.0322 18 6 5 1.1511 0.0367 18 6 6 1.4644 0.0148 18 6 7 -1.3084 0.0002 18 6 8 -0.6400 -0.0465 18 7 0 3.2317 -0.0057 18 7 1 0.4891 -0.0177 18 7 2 0.9137 -0.0084 18 7 3 -2.3156 -0.0071 18 7 4 -0.9505 -0.0412 18 7 5 -0.8646 0.0056 18 7 6 0.4524 0.0131 18 7 7 0.6294 0.0395 18 7 8 1.4737 0.0260 18 8 0 2.3608 -0.0151 18 8 1 0.7603 -0.0033 18 8 2 2.9426 0.0072 18 8 3 1.2666 0.0017 18 8 4 1.8192 0.0065 18 8 5 -0.8262 -0.0023 18 8 6 -0.3794 -0.0492 18 8 7 0.1314 0.0051 18 8 8 0.7145 -0.0180 18 9 0 -3.2331 0.0395 18 9 1 -3.2746 0.0235 18 9 2 -1.4107 -0.0462 18 9 3 -0.7345 0.0202 18 9 4 0.4689 0.0051 18 9 5 -0.8514 0.0389 18 9 6 0.0858 -0.0162 18 9 7 -0.7603 0.0111 18 10 0 0.0810 0.0248 18 10 1 1.5766 0.0078 18 10 2 -0.3511 -0.0354 18 10 3 -0.3265 0.0338 18 10 4 -0.5717 -0.0797 18 10 5 0.0728 0.0485 18 10 6 1.0660 0.0002 18 10 7 -0.0144 0.0816 18 11 0 -1.3468 -0.0291 18 11 1 2.6938 0.0030 18 11 2 0.7935 0.0314 18 11 3 1.3321 0.0392 18 11 4 -0.2219 -0.0672 18 11 5 0.8831 0.0220 18 11 6 -0.1862 -0.0914 18 12 0 -2.0397 -0.0427 18 12 1 -1.2281 -0.0140 18 12 2 -2.1481 0.0126 18 12 3 -0.4767 -0.0107 18 12 4 -0.5727 0.0301 18 12 5 0.5730 0.0418 18 12 6 -0.5919 -0.0473 18 13 0 2.6874 0.0246 18 13 1 1.4025 0.0188 18 13 2 0.2923 0.0033 18 13 3 0.1740 -0.0378 18 13 4 0.1749 0.0494 18 13 5 -0.4700 -0.0107 18 14 0 -0.3224 0.0006 18 14 1 -1.2348 -0.0160 18 14 2 0.5126 -0.0181 18 14 3 0.0562 -0.0153 18 14 4 0.4053 0.0113 18 14 5 0.0012 -0.0643 18 15 0 1.7991 0.0341 18 15 1 -0.8849 -0.0056 18 15 2 1.0645 0.0186 18 15 3 -0.2543 0.0315 18 15 4 -0.4329 0.0229 18 16 0 -1.0399 -0.0282 18 16 1 -0.9037 -0.0399 18 16 2 -0.0902 -0.0210 18 16 3 0.2369 -0.0699 18 17 0 0.1533 0.0128 18 17 1 1.2154 0.0990 18 17 2 -1.5236 0.0739 18 18 0 -0.4516 -0.1025 18 18 1 2.3645 -0.0076 18 19 0 -3.3172 0.0091 19 0 0 3.4855 0.4568 19 0 2 -1.1917 0.1288 19 0 4 -3.2344 -0.0006 19 0 6 -0.1270 0.1271 19 1 0 0.6276 0.0380 19 1 1 -0.2819 -0.2127 19 1 2 2.8526 0.1545 19 1 3 2.2025 -0.0996 19 1 4 -0.6779 -0.0416 19 1 5 1.1177 -0.0595 19 1 6 -0.6560 -0.1155 19 1 7 -0.2727 -0.0726 19 2 0 -1.8155 -0.1012 19 2 1 -2.8033 -0.0375 19 2 2 -0.3434 0.1000 19 2 3 -0.8860 -0.0609 19 2 4 -0.3186 0.1416 19 2 5 1.3179 0.0038 19 2 6 -0.7202 0.0161 19 2 7 0.1749 0.0594 19 3 0 1.3792 -0.0764 19 3 1 0.5709 0.0367 19 3 2 0.6075 -0.0528 19 3 3 -0.7711 -0.0183 19 3 4 0.8106 0.0555 19 3 5 1.2659 -0.0666 19 3 6 -0.9062 0.0501 19 3 7 0.0545 -0.0419 19 4 0 0.2417 0.0341 19 4 1 0.1668 -0.0206 19 4 2 -0.8694 -0.0327 19 4 3 -1.9481 -0.0190 19 4 4 -0.8345 -0.0201 19 4 5 -0.4301 -0.0001 19 4 6 -0.0427 0.0758 19 4 7 1.7667 -0.0244 19 5 0 0.7953 0.0330 19 5 1 1.3680 0.0269 19 5 2 2.2763 0.0685 19 5 3 1.7668 -0.0440 19 5 4 0.1571 -0.0043 19 5 5 -1.4885 -0.0298 19 5 6 -1.2007 -0.0114 19 5 7 0.2662 -0.0085 19 6 0 -1.1210 -0.0640 19 6 1 -3.1980 0.0117 19 6 2 0.1225 0.0137 19 6 3 0.6588 -0.0131 19 6 4 1.9590 0.0651 19 6 5 1.3859 -0.0443 19 6 6 0.4988 -0.0075 19 6 7 -0.6597 -0.0577 19 7 0 1.9547 -0.0045 19 7 1 -2.3479 0.0024 19 7 2 -0.7614 -0.0079 19 7 3 -4.2639 -0.0037 19 7 4 -1.1103 0.0386 19 7 5 -0.5873 -0.0100 19 7 6 0.6810 0.0801 19 7 7 0.0488 -0.0151 19 8 0 4.5983 -0.0294 19 8 1 2.3797 -0.0132 19 8 2 4.6372 0.0075 19 8 3 0.1280 -0.0299 19 8 4 2.0988 -0.0159 19 8 5 -0.8152 -0.0484 19 8 6 0.4828 0.0081 19 9 0 -2.8649 -0.0035 19 9 1 -3.4930 0.0397 19 9 2 -0.5424 -0.0105 19 9 3 -1.2738 0.0360 19 9 4 1.5556 0.0414 19 9 5 -1.7290 0.0065 19 9 6 -0.0527 -0.0277 19 10 0 0.2704 0.0112 19 10 1 -0.2518 0.0135 19 10 2 -0.9165 -0.1013 19 10 3 -0.7659 0.0204 19 10 4 0.3816 -0.0445 19 10 5 -1.0730 0.0509 19 11 0 0.4105 0.0346 19 11 1 3.1832 0.0371 19 11 2 1.2052 0.0073 19 11 3 1.5771 0.0594 19 11 4 -0.0887 -0.0978 19 11 5 0.2045 0.0235 19 12 0 -4.4414 -0.0566 19 12 1 -1.2061 -0.0447 19 12 2 -1.7591 0.0158 19 12 3 0.0966 0.0181 19 12 4 -0.9257 -0.0301 19 13 0 1.8323 0.0281 19 13 1 1.2457 0.0248 19 13 2 -0.5812 0.0268 19 13 3 -0.2575 -0.0098 19 13 4 -0.4495 0.0507 19 14 0 0.9551 -0.0139 19 14 1 0.2917 -0.0201 19 14 2 0.8629 -0.0297 19 14 3 0.2590 -0.0375 19 15 0 1.1099 0.0645 19 15 1 -2.3202 -0.0204 19 15 2 0.6401 0.0200 19 16 0 1.8457 0.0241 19 16 1 -1.2134 -0.0702 19 16 2 1.9532 0.0207 19 17 0 -0.4091 0.0056 19 17 1 -1.3316 0.0158 19 18 0 1.1851 -0.0620 20 0 0 1.1722 0.2566 20 0 2 -3.1422 -0.0181 20 0 4 -0.7944 0.0328 20 0 6 0.2465 0.1544 20 1 0 1.9775 0.1597 20 1 1 1.5725 -0.0916 20 1 2 1.1569 0.0561 20 1 3 1.6317 -0.0424 20 1 4 -1.0880 -0.1413 20 1 5 -0.2505 -0.0151 20 1 6 0.5919 -0.0767 20 2 0 -2.2692 -0.0804 20 2 1 -1.8581 -0.0672 20 2 2 -0.1260 0.0853 20 2 3 0.8859 -0.0282 20 2 4 -0.6609 0.0312 20 2 5 0.1825 0.0205 20 2 6 0.1932 -0.0962 20 3 0 0.1671 -0.0294 20 3 1 0.2848 0.0706 20 3 2 -0.2478 0.0013 20 3 3 0.4897 0.0360 20 3 4 -0.0590 0.1047 20 3 5 1.1155 0.0157 20 3 6 -0.5253 0.0291 20 4 0 -0.4524 -0.0134 20 4 1 0.7425 -0.0715 20 4 2 -1.8161 -0.0942 20 4 3 -0.5335 -0.0252 20 4 4 -0.7622 -0.0611 20 4 5 1.5661 -0.0429 20 4 6 0.1997 0.0281 20 5 0 0.5178 0.1062 20 5 1 2.1865 -0.0121 20 5 2 -0.2803 0.0880 20 5 3 0.5672 0.0037 20 5 4 -2.3439 -0.0029 20 5 5 -0.8782 0.0367 20 6 0 -0.4672 -0.0315 20 6 1 -0.3220 -0.0298 20 6 2 1.5497 0.0424 20 6 3 3.4944 -0.0815 20 6 4 1.2782 0.0187 20 6 5 1.4371 -0.0568 20 7 0 -0.6197 -0.0010 20 7 1 -4.6206 0.0093 20 7 2 -2.3452 0.0462 20 7 3 -2.8291 -0.0149 20 7 4 -1.1692 0.0968 20 7 5 0.5624 -0.0282 20 8 0 5.5126 -0.0222 20 8 1 2.1085 -0.0458 20 8 2 3.8980 0.0100 20 8 3 -0.9051 -0.0655 20 8 4 0.5021 0.0140 20 8 5 0.0229 -0.0543 20 9 0 -1.1721 -0.0247 20 9 1 -1.9229 0.0363 20 9 2 1.7141 0.0461 20 9 3 -0.9955 0.0011 20 9 4 1.7583 0.0408 20 10 0 -1.1310 -0.0519 20 10 1 -2.3141 0.0175 20 10 2 -1.3907 -0.0819 20 10 3 -2.0716 0.0118 20 10 4 0.6685 0.0324 20 11 0 2.5275 0.0419 20 11 1 3.3826 0.0562 20 11 2 1.3519 -0.0565 20 11 3 1.4247 0.0194 20 12 0 -4.6849 -0.0307 20 12 1 -0.4922 -0.0007 20 12 2 -1.4976 0.0242 20 12 3 0.5871 0.0451 20 13 0 -0.9793 -0.0244 20 13 1 0.7401 -0.0026 20 13 2 -1.2426 0.0064 20 14 0 1.2715 -0.0031 20 14 1 1.7253 0.0395 20 15 0 -0.0433 0.0132 20 15 1 -1.2615 -0.0367 20 16 0 2.0440 0.1167 21 0 0 -0.4696 0.0559 21 0 2 -1.9879 -0.0461 21 0 4 0.5953 0.0558 21 1 0 2.5409 0.1565 21 1 1 1.3309 -0.0327 21 1 2 -0.1629 -0.0148 21 1 3 0.0160 0.0207 21 1 4 0.0244 -0.0835 21 2 0 -0.9121 -0.0466 21 2 1 -0.6993 -0.0559 21 2 2 0.6971 0.0283 21 2 3 0.5313 -0.0694 21 2 4 -0.0717 -0.1238 21 3 0 -0.9164 -0.0402 21 3 1 -0.5567 0.1269 21 3 2 -0.0862 0.0769 21 3 3 0.3921 0.1024 21 3 4 -0.0567 0.1444 21 4 0 -0.8617 -0.0737 21 4 1 1.0671 -0.0441 21 4 2 -1.1903 -0.1754 21 4 3 0.6288 -0.0332 21 4 4 0.4716 -0.0646 21 5 0 -0.7695 0.1125 21 5 1 1.8811 0.0100 21 5 2 -2.5597 0.0310 21 5 3 -0.6086 0.0800 21 5 4 -2.5220 -0.0355 21 6 0 0.4033 0.0196 21 6 1 2.8176 -0.0596 21 6 2 1.2113 0.0278 21 6 3 3.5331 -0.0392 21 7 0 -2.3208 0.0258 21 7 1 -3.5495 -0.0045 21 7 2 -2.2822 0.0501 21 7 3 0.4020 -0.0342 21 8 0 3.6928 0.0207 21 8 1 0.0960 -0.0499 21 8 2 0.5697 0.0335 21 8 3 -1.0539 -0.0395 21 9 0 1.7081 -0.0003 21 9 1 0.4061 -0.0217 21 9 2 3.1334 0.0517 21 10 0 -2.4169 -0.0547 21 10 1 -3.6931 0.0154 21 10 2 -1.1778 0.0048 21 11 0 3.4542 -0.0101 21 11 1 2.4203 0.0104 21 12 0 -2.5416 0.0315 21 12 1 0.1073 0.0491 21 13 0 -2.4519 -0.0774 22 0 0 -1.7508 0.0019 22 0 2 -0.4872 -0.0419 22 1 0 2.0268 0.1020 22 1 1 0.5325 -0.0234 22 1 2 -0.5069 -0.0071 22 2 0 1.0581 0.0208 22 2 1 -0.1745 -0.1048 22 2 2 0.8767 -0.0348 22 3 0 -0.5223 -0.0112 22 3 1 -1.3697 0.1251 22 3 2 0.5875 0.1597 22 4 0 -0.4432 -0.1386 22 4 1 0.2699 -0.0088 22 4 2 0.3716 -0.1230 22 5 0 -1.4081 0.0436 22 5 1 0.6297 0.0376 22 5 2 -2.1261 -0.0690 22 6 0 0.4821 0.0350 22 6 1 3.0153 -0.0063 22 7 0 -1.8348 0.0035 22 7 1 -0.2949 -0.0344 22 8 0 0.1928 0.0589 22 8 1 -1.5439 0.0002 22 9 0 3.2098 0.0197 22 10 0 -2.2623 -0.0022 23 0 0 -2.3068 -0.0315 23 1 0 0.3642 0.0443 23 2 0 1.5359 0.0499 23 3 0 0.3557 0.0659 23 4 0 0.1736 -0.1035 0 0 0 0.0 0.0 ; _shelx_fab_checksum 4709 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 _atom_site_refinement_flags_adp Ti1 Ti 0.06891(19) 0.0765(2) 0.88686(13) 0.1651(17) Uani 1 1 d . . Ti10 Ti -0.38238(11) -0.27900(8) 0.17199(9) 0.0774(7) Uani 1 1 d . . Ti2 Ti -0.55400(11) -0.22202(9) 0.06702(9) 0.0802(7) Uani 1 1 d . . Ti3 Ti -0.52626(13) -0.30998(8) 0.15831(10) 0.0846(7) Uani 1 1 d . . Ti4 Ti 0.10557(11) 0.09855(10) 0.78486(11) 0.0961(8) Uani 1 1 d . . Ti5 Ti -0.35251(16) -0.35068(9) 0.28097(11) 0.0997(9) Uani 1 1 d . . Ti6 Ti -0.68862(14) -0.24378(11) 0.07436(13) 0.1073(10) Uani 1 1 d . . Ti7 Ti 0.12534(15) 0.00514(14) 0.69527(18) 0.1341(12) Uani 1 1 d . . Ti8 Ti 0.13109(14) -0.01566(14) 0.81836(18) 0.1442(15) Uani 1 1 d . . Ti9 Ti 0.02878(16) 0.18863(19) 0.84227(19) 0.178(2) Uani 1 1 d . . O0AA O 0.0324(6) 0.1395(7) 0.9078(5) 0.204(8) Uani 1 1 d . . O35 O -0.4795(4) -0.2673(3) 0.1205(3) 0.0670(19) Uani 1 1 d . . O36 O -0.5329(4) -0.1870(3) 0.1524(3) 0.083(2) Uani 1 1 d . . O3 O -0.4237(5) -0.3216(3) 0.2079(3) 0.089(3) Uani 1 1 d . . O4 O -0.5089(4) -0.2514(3) 0.2169(3) 0.082(2) Uani 1 1 d . . O5 O 0.0044(4) 0.0728(3) 0.7275(3) 0.089(2) Uani 1 1 d . . O6 O -0.5476(5) -0.3677(3) 0.1188(4) 0.103(3) Uani 1 1 d . . O7 O -0.3465(4) -0.2181(3) 0.1979(3) 0.082(2) Uani 1 1 d . . O8 O -0.5131(4) -0.1667(3) 0.0588(3) 0.087(2) Uani 1 1 d . . O9 O -0.3616(4) -0.2972(3) 0.1147(3) 0.092(3) Uani 1 1 d . . O10 O -0.6034(4) -0.2734(3) 0.0925(4) 0.083(2) Uani 1 1 d . . O11 O -0.5780(4) -0.2473(3) -0.0065(3) 0.088(3) Uani 1 1 d . . O12 O -0.3021(5) -0.3168(3) 0.2433(4) 0.098(3) Uani 1 1 d . . O13 O 0.0201(4) -0.0093(3) 0.7494(5) 0.107(3) Uani 1 1 d . . O14 O -0.4366(6) -0.3766(3) 0.2773(4) 0.104(3) Uani 1 1 d . . O15 O -0.6516(5) -0.1954(4) 0.0370(4) 0.102(3) Uani 1 1 d . . O16 O 0.1376(4) 0.0372(4) 0.7665(4) 0.104(3) Uani 1 1 d . . O17 O 0.1881(4) 0.1292(4) 0.8273(4) 0.106(3) Uani 1 1 d . . O18 O -0.6775(7) -0.2919(4) 0.1380(7) 0.138(4) Uani 1 1 d . . O19 O -0.3115(6) -0.4105(3) 0.2962(4) 0.123(4) Uani 1 1 d . . O20 O -0.3166(6) -0.3157(4) 0.3501(4) 0.116(3) Uani 1 1 d . . O21 O 0.0693(5) 0.1288(5) 0.8343(4) 0.126(4) Uani 1 1 d . . O22 O 0.1123(5) 0.0466(4) 0.8472(5) 0.125(4) Uani 1 1 d . . O23 O 0.1224(5) 0.0716(5) 0.6685(5) 0.132(4) Uani 1 1 d . . O24 O 0.0342(5) 0.2050(5) 0.7694(6) 0.152(5) Uani 1 1 d . . O25 O -0.7182(7) -0.1977(4) 0.1093(6) 0.150(4) Uani 1 1 d . . O26 O 0.2243(5) -0.0200(5) 0.8724(6) 0.171(6) Uani 1 1 d . . O27 O 0.1335(6) -0.0524(5) 0.7485(5) 0.146(4) Uani 1 1 d . U O28 O 0.1935(8) -0.0088(5) 0.6780(6) 0.171(5) Uani 1 1 d . U O29 O -0.7605(6) -0.2699(6) 0.0094(6) 0.174(6) Uani 1 1 d . . O30 O 0.1028(5) -0.0664(5) 0.8461(6) 0.176(6) Uani 1 1 d . . O31 O 0.0422(8) -0.0097(5) 0.6336(7) 0.174(5) Uani 1 1 d . U O32 O 0.1291(10) 0.0639(7) 0.9609(6) 0.232(8) Uani 1 1 d . . O33 O -0.0628(10) 0.2049(6) 0.8027(8) 0.209(6) Uani 1 1 d . U O34 O -0.0094(8) 0.0403(6) 0.8586(7) 0.181(5) Uani 1 1 d . U N1 N -0.4219(4) -0.0273(3) 0.4864(3) 0.059(2) Uani 1 1 d . . N2 N -0.5758(4) -0.0368(3) 0.4251(3) 0.054(2) Uani 1 1 d . . N3 N -0.4992(7) -0.3551(4) 0.2445(6) 0.097(4) Uani 1 1 d . . N4 N -0.6160(6) -0.3158(4) 0.1748(5) 0.093(3) Uani 1 1 d . . N5 N 0.1025(5) 0.1108(5) 0.6955(5) 0.103(4) Uani 1 1 d . . N6 N 0.0567(5) 0.1730(5) 0.7424(7) 0.111(4) Uani 1 1 d . . C85 C -0.4317(6) -0.0587(4) 0.4392(5) 0.0682(14) Uani 1 1 d . U C2 C 0.2258(18) 0.0733(13) 1.0439(15) 0.273(8) Uani 1 1 d . U C86 C -0.3509(6) -0.0200(4) 0.5227(5) 0.0693(14) Uani 1 1 d . U C87 C -0.4968(6) -0.0754(4) 0.3926(5) 0.0691(13) Uani 1 1 d . U C4 C 0.0714(17) 0.1662(12) 1.0055(14) 0.249(9) Uani 1 1 d . U C88 C -0.3143(6) -0.0466(4) 0.4965(5) 0.0698(15) Uani 1 1 d . U C5 C -0.4957(6) -0.1088(4) 0.3455(5) 0.0692(14) Uani 1 1 d . U C89 C -0.3169(6) 0.0094(4) 0.5756(5) 0.0719(13) Uani 1 1 d . U C6 C 0.0000(13) -0.0009(8) 0.5756(11) 0.164(4) Uani 1 1 d . U C90 C -0.5605(6) -0.0656(4) 0.3873(5) 0.0688(15) Uani 1 1 d . U C7 C 0.2246(17) 0.0238(12) 0.6153(16) 0.257(7) Uani 1 1 d . U C91 C -0.3676(6) -0.0703(4) 0.4445(5) 0.0688(14) Uani 1 1 d . U C92 C -0.3533(6) 0.0349(4) 0.5994(5) 0.0735(16) Uani 1 1 d . U C9 C 0.0359(11) -0.0981(8) 0.8355(10) 0.151(4) Uani 1 1 d . U C93 C -0.6288(6) -0.0833(4) 0.3354(5) 0.0718(17) Uani 1 1 d . U C10 C -0.832(2) -0.2839(16) -0.0179(18) 0.275(9) Uani 1 1 d . U C11 C -0.5079(6) -0.1709(5) 0.2537(5) 0.0765(16) Uani 1 1 d . U C94 C -0.2418(6) 0.0128(4) 0.6094(5) 0.0756(14) Uani 1 1 d . U C95 C -0.5052(6) -0.1914(4) 0.3057(5) 0.0748(16) Uani 1 1 d . U C13 C -0.0614(9) 0.0043(6) 0.8432(7) 0.120(3) Uani 1 1 d . U C96 C -0.3190(6) 0.0651(4) 0.6564(5) 0.0726(18) Uani 1 1 d . U C14 C 0.3166(18) -0.0116(12) 0.7103(15) 0.256(6) Uani 1 1 d . U C97 C -0.0943(7) 0.0222(5) 0.6805(5) 0.0827(17) Uani 1 1 d . U C15 C -0.0617(11) -0.0468(8) 0.5539(9) 0.161(4) Uani 1 1 d . U C98 C -0.4999(6) -0.1600(4) 0.3516(5) 0.0725(14) Uani 1 1 d . U C99 C -0.4983(6) -0.0883(4) 0.2947(5) 0.0719(14) Uani 1 1 d . U C84 C -0.1257(7) -0.0243(5) 0.6766(5) 0.0853(16) Uani 1 1 d . U C18 C -0.2073(6) 0.0588(4) 0.6134(5) 0.0778(15) Uani 1 1 d . U C19 C -0.5171(6) -0.2044(5) 0.2032(5) 0.0762(17) Uani 1 1 d . U C21 C -0.2006(6) -0.0290(4) 0.6402(5) 0.0772(14) Uani 1 1 d . U C22 C -0.5044(6) -0.1180(4) 0.2474(5) 0.0745(15) Uani 1 1 d . U C23 C -0.1357(7) 0.0637(5) 0.6489(5) 0.0819(16) Uani 1 1 d . U C24 C -0.5883(8) -0.4127(5) 0.0896(7) 0.102(4) Uani 1 1 d . U C25 C -0.0181(7) 0.0271(6) 0.7211(6) 0.0885(18) Uani 1 1 d . U C26 C -0.3435(7) -0.1800(5) 0.2401(6) 0.092(3) Uani 1 1 d . U C27 C 0.0798(8) 0.1504(8) 0.6672(8) 0.123(4) Uani 1 1 d . U C28 C 0.0573(8) 0.1887(8) 0.6916(8) 0.123(4) Uani 1 1 d . U C29 C -0.5738(8) -0.4498(6) 0.1391(7) 0.110(4) Uani 1 1 d . U C30 C -0.3695(7) -0.1304(5) 0.2056(6) 0.097(3) Uani 1 1 d . U C31 C -0.2274(9) -0.3172(7) 0.2619(7) 0.123(4) Uani 1 1 d . U C32 C -0.6098(10) -0.3404(7) 0.2212(9) 0.121(4) Uani 1 1 d . U C33 C -0.6633(8) -0.3975(5) 0.0551(7) 0.114(4) Uani 1 1 d . U C34 C 0.2389(8) 0.1662(7) 0.8641(7) 0.122(4) Uani 1 1 d . U C35 C -0.3551(9) -0.3130(6) 0.0250(7) 0.120(4) Uani 1 1 d . U C36 C -0.3232(10) -0.4572(7) 0.2652(8) 0.140(5) Uani 1 1 d . U C37 C -0.4371(10) -0.3628(7) 0.0537(7) 0.129(4) Uani 1 1 d . U C38 C -0.5477(11) -0.3624(7) 0.2588(8) 0.124(3) Uani 1 1 d . U C39 C -0.2159(8) -0.3593(7) 0.2267(7) 0.123(4) Uani 1 1 d . U C40 C -0.1804(9) -0.3251(7) 0.3297(7) 0.129(4) Uani 1 1 d . U C41 C -0.2663(8) -0.1763(6) 0.2938(6) 0.110(4) Uani 1 1 d . U C42 C -0.3375(10) -0.2760(7) 0.3818(7) 0.139(5) Uani 1 1 d . U C43 C -0.6338(12) -0.2694(9) -0.0582(7) 0.164(6) Uani 1 1 d . U C44 C 0.2145(8) 0.2171(7) 0.8347(7) 0.130(4) Uani 1 1 d . U C45 C -0.3702(9) -0.4429(6) 0.1924(7) 0.133(4) Uani 1 1 d . U C46 C -0.3966(10) -0.3198(7) 0.0564(7) 0.132(4) Uani 1 1 d . U C47 C -0.5027(10) -0.1433(8) 0.0150(9) 0.145(5) Uani 1 1 d . U C48 C -0.6800(11) -0.1469(8) 0.0050(10) 0.155(6) Uani 1 1 d . U C49 C -0.3839(10) -0.2995(7) 0.4021(7) 0.137(4) Uani 1 1 d . U C50 C -0.6543(10) -0.1067(7) 0.0561(9) 0.154(5) Uani 1 1 d . U C51 C -0.5286(9) -0.4009(7) 0.3141(8) 0.135(4) Uani 1 1 d . U C52 C 0.0784(8) 0.1617(7) 0.6061(7) 0.130(4) Uani 1 1 d . U C53 C -0.3474(11) -0.4939(7) 0.2915(8) 0.147(5) Uani 1 1 d . U C54 C -0.4364(10) -0.1637(7) 0.0202(9) 0.144(5) Uani 1 1 d . U C55 C -0.6711(9) -0.3404(6) 0.2348(8) 0.129(4) Uani 1 1 d . U C56 C -0.7057(8) -0.1665(6) 0.1693(7) 0.111(3) Uani 1 1 d . U C57 C 0.0301(8) 0.2432(7) 0.6677(8) 0.142(4) Uani 1 1 d . U C58 C 0.2500(8) 0.1599(7) 0.9291(7) 0.133(5) Uani 1 1 d . U C59 C -0.6402(12) -0.2464(8) -0.1137(8) 0.178(6) Uani 1 1 d . U C60 C -0.6269(13) -0.3198(9) -0.0544(8) 0.183(7) Uani 1 1 d . U C61 C 0.250(2) 0.0253(13) 0.6788(17) 0.254(7) Uani 1 1 d . U C62 C -0.5024(10) -0.0890(7) 0.0152(9) 0.149(5) Uani 1 1 d . U C63 C -0.0492(9) 0.0391(6) 0.5607(7) 0.119(3) Uani 1 1 d . U C64 C -0.1272(9) 0.0369(7) 0.8113(7) 0.135(4) Uani 1 1 d . U C65 C -0.1598(10) 0.1620(8) 0.7405(8) 0.163(5) Uani 1 1 d . U C66 C 0.1104(13) -0.1127(9) 0.6607(12) 0.198(4) Uani 1 1 d . U C73 C 0.2003(15) -0.1211(9) 0.7829(12) 0.209(5) Uani 1 1 d . U C74 C -0.7530(11) -0.1521(8) -0.0385(10) 0.171(6) Uani 1 1 d . U C76 C -0.8627(18) -0.2699(13) 0.0199(16) 0.278(9) Uani 1 1 d . U C77 C -0.8517(17) -0.3312(14) -0.0476(16) 0.270(9) Uani 1 1 d . U C78 C 0.1276(14) -0.1154(9) 0.7288(13) 0.196(4) Uani 1 1 d . U C79 C 0.0037(18) 0.1655(13) 0.9483(15) 0.238(9) Uani 1 1 d . U C81 C 0.3077(18) -0.0016(13) 0.8525(16) 0.263(7) Uani 1 1 d . U C83 C 0.3295(18) 0.0183(12) 0.9554(17) 0.263(7) Uani 1 1 d . U C82 C 0.285(2) 0.0222(13) 0.8848(17) 0.260(8) Uani 1 1 d . U O1 O 0.0810(9) 0.2383(6) 0.8901(8) 0.240(6) Uani 1 1 d D U C1AA C -0.0367(17) 0.1292(13) 0.9547(13) 0.247(9) Uani 1 1 d . U C1 C -0.1272(11) 0.2416(9) 0.7121(10) 0.201(7) Uani 1 1 d D U C2AA C -0.1307(12) 0.2093(9) 0.7530(11) 0.197(7) Uani 1 1 d D U C4AA C -0.2851(10) -0.2439(7) 0.4152(8) 0.143(4) Uani 1 1 d . U C5AA C -0.0571(10) -0.0101(7) 0.9061(8) 0.156(5) Uani 1 1 d . U C6AA C 0.1724(19) -0.0133(13) 1.0260(15) 0.271(8) Uani 1 1 d . U C7AA C 0.0636(12) -0.1223(9) 0.8887(11) 0.197(6) Uani 1 1 d . U C8 C 0.0117(12) -0.1316(9) 0.7844(11) 0.191(5) Uani 1 1 d . U C8AA C 0.207(2) 0.0205(15) 1.0043(17) 0.273(8) Uani 1 1 d . U C9AA C -0.6984(9) -0.2020(7) 0.2107(8) 0.130(4) Uani 1 1 d . U C0BA C -0.7648(10) -0.1308(7) 0.1395(8) 0.148(5) Uani 1 1 d . U C0AA C 0.0925(17) 0.2822(10) 0.9090(13) 0.253(7) Uani 1 1 d D U C1BA C 0.0783(16) 0.3117(11) 0.9497(11) 0.262(8) Uani 1 1 d D U C3AA C 0.0981(16) 0.3159(8) 0.8686(12) 0.258(8) Uani 1 1 d D U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.108(2) 0.293(5) 0.0631(17) 0.008(2) 0.0209(17) -0.015(3) Ti10 0.0732(14) 0.0795(15) 0.0577(12) -0.0158(11) 0.0171(10) -0.0064(12) Ti2 0.0650(13) 0.1010(17) 0.0540(12) -0.0190(11) 0.0152(10) 0.0022(13) Ti3 0.0985(18) 0.0739(14) 0.0770(14) -0.0319(12) 0.0414(13) -0.0224(13) Ti4 0.0524(12) 0.126(2) 0.0779(15) 0.0006(15) 0.0096(11) -0.0047(14) Ti5 0.131(2) 0.0818(17) 0.0667(14) -0.0171(12) 0.0355(15) -0.0044(16) Ti6 0.0786(17) 0.118(2) 0.116(2) -0.0405(18) 0.0430(15) -0.0116(16) Ti7 0.0722(18) 0.152(3) 0.169(3) -0.026(2) 0.054(2) -0.0049(18) Ti8 0.0543(15) 0.147(3) 0.186(3) 0.060(3) 0.0273(18) 0.0108(17) Ti9 0.0619(17) 0.262(5) 0.144(3) -0.093(3) 0.0056(18) 0.010(2) O0AA 0.117(10) 0.40(2) 0.100(8) -0.094(12) 0.062(8) -0.037(12) O35 0.068(5) 0.079(5) 0.051(4) -0.020(3) 0.028(3) -0.012(4) O36 0.094(6) 0.075(5) 0.069(5) -0.018(4) 0.035(4) -0.002(5) O3 0.123(7) 0.062(5) 0.077(5) -0.015(4) 0.047(5) 0.006(5) O4 0.095(6) 0.081(5) 0.065(5) -0.026(4) 0.037(4) -0.016(5) O5 0.062(5) 0.109(7) 0.065(5) 0.001(5) 0.010(4) 0.000(5) O6 0.108(7) 0.081(6) 0.121(7) -0.058(5) 0.059(6) -0.027(5) O7 0.068(5) 0.067(5) 0.075(5) -0.018(4) 0.009(4) -0.012(4) O8 0.081(6) 0.104(6) 0.053(4) 0.000(4) 0.018(4) -0.003(5) O9 0.072(5) 0.124(7) 0.060(5) -0.030(5) 0.018(4) -0.009(5) O10 0.073(5) 0.087(5) 0.086(5) -0.038(4) 0.037(4) -0.021(4) O11 0.064(5) 0.128(7) 0.051(4) -0.026(4) 0.013(4) 0.005(5) O12 0.096(7) 0.102(7) 0.075(5) -0.016(5) 0.028(5) 0.008(5) O13 0.058(5) 0.087(6) 0.143(8) 0.010(6) 0.027(5) 0.010(5) O14 0.149(9) 0.084(6) 0.071(6) -0.007(5) 0.051(6) -0.016(6) O15 0.088(6) 0.124(8) 0.070(5) -0.013(5) 0.024(5) -0.003(6) O16 0.053(5) 0.135(8) 0.103(7) -0.009(6) 0.024(5) 0.008(5) O17 0.067(5) 0.125(8) 0.089(6) -0.019(5) 0.012(5) -0.020(5) O18 0.132(10) 0.115(9) 0.224(13) -0.050(9) 0.133(10) -0.034(8) O19 0.162(10) 0.077(6) 0.077(6) -0.013(5) 0.022(6) 0.016(6) O20 0.147(9) 0.110(7) 0.077(6) -0.033(5) 0.048(6) -0.020(6) O21 0.078(6) 0.186(11) 0.099(7) -0.029(7) 0.033(5) -0.004(7) O22 0.079(7) 0.138(9) 0.125(8) 0.033(7) 0.027(6) 0.009(6) O23 0.097(8) 0.202(13) 0.103(8) -0.011(8) 0.054(6) 0.010(8) O24 0.066(6) 0.146(10) 0.197(13) -0.079(10) 0.032(7) -0.032(7) O25 0.172(12) 0.116(8) 0.163(10) -0.043(8) 0.086(9) 0.010(8) O26 0.053(6) 0.172(11) 0.231(14) 0.096(10) 0.030(7) 0.012(7) O27 0.146(4) 0.146(4) 0.147(4) 0.0001(10) 0.074(2) -0.0001(10) O28 0.170(5) 0.171(5) 0.171(5) -0.0004(10) 0.087(3) 0.0004(10) O29 0.070(7) 0.254(15) 0.161(11) -0.081(11) 0.032(7) -0.042(8) O30 0.063(6) 0.175(11) 0.245(15) 0.086(10) 0.045(8) 0.013(7) O31 0.174(5) 0.174(5) 0.174(5) 0.0000(10) 0.088(3) 0.0000(10) O32 0.241(19) 0.272(19) 0.116(11) 0.010(11) 0.042(12) 0.014(15) O33 0.209(6) 0.210(6) 0.209(6) -0.0002(10) 0.106(3) 0.0002(10) O34 0.173(9) 0.216(9) 0.173(9) -0.008(7) 0.103(7) -0.041(7) N1 0.064(5) 0.051(5) 0.040(4) -0.001(4) 0.011(4) -0.003(4) N2 0.055(5) 0.045(4) 0.043(4) -0.002(3) 0.011(4) 0.001(4) N3 0.110(9) 0.079(8) 0.105(9) -0.039(7) 0.056(8) -0.027(7) N4 0.091(8) 0.086(8) 0.087(7) -0.035(6) 0.034(7) -0.008(7) N5 0.056(6) 0.128(10) 0.087(8) 0.011(8) 0.008(6) -0.014(7) N6 0.051(6) 0.110(10) 0.128(11) -0.035(8) 0.012(7) -0.019(6) C85 0.075(2) 0.069(2) 0.056(2) -0.002(2) 0.0292(19) -0.001(2) C2 0.279(12) 0.265(13) 0.255(12) 0.017(11) 0.120(10) -0.004(11) C86 0.073(2) 0.074(2) 0.058(2) -0.0028(19) 0.0311(19) -0.002(2) C87 0.076(2) 0.070(2) 0.056(2) -0.0035(18) 0.0296(19) -0.001(2) C4 0.259(13) 0.274(12) 0.210(11) -0.022(9) 0.115(10) -0.018(9) C88 0.074(2) 0.074(2) 0.057(2) -0.003(2) 0.030(2) -0.002(2) C5 0.077(2) 0.069(2) 0.056(2) -0.0057(19) 0.0298(19) 0.002(2) C89 0.073(2) 0.077(2) 0.061(2) -0.0021(19) 0.0308(19) -0.003(2) C6 0.165(4) 0.164(4) 0.164(4) 0.0000(10) 0.083(2) 0.0001(10) C90 0.076(2) 0.068(2) 0.055(2) -0.002(2) 0.027(2) -0.001(2) C7 0.257(7) 0.258(7) 0.257(7) 0.000(2) 0.130(4) 0.000(2) C91 0.074(2) 0.071(2) 0.056(2) -0.0026(19) 0.0295(19) -0.002(2) C92 0.074(3) 0.077(3) 0.060(2) -0.003(2) 0.028(2) -0.005(2) C9 0.129(5) 0.147(5) 0.132(5) 0.011(5) 0.033(5) -0.002(5) C93 0.079(3) 0.068(3) 0.057(3) -0.004(2) 0.026(2) -0.001(3) C10 0.256(11) 0.298(12) 0.290(12) -0.034(9) 0.153(8) 0.001(9) C11 0.083(3) 0.077(3) 0.064(2) -0.008(2) 0.033(2) 0.002(2) C94 0.075(2) 0.081(2) 0.064(2) -0.002(2) 0.030(2) -0.003(2) C95 0.081(2) 0.074(2) 0.061(2) -0.007(2) 0.030(2) 0.003(2) C13 0.105(4) 0.119(4) 0.102(3) 0.007(3) 0.027(3) -0.002(3) C96 0.075(3) 0.076(3) 0.058(3) -0.003(3) 0.027(3) -0.006(3) C14 0.256(6) 0.257(6) 0.256(6) 0.000(2) 0.129(3) 0.000(2) C97 0.079(3) 0.089(3) 0.072(2) 0.000(2) 0.032(2) -0.003(2) C15 0.160(4) 0.160(4) 0.160(4) 0.001(2) 0.079(2) -0.002(2) C98 0.080(2) 0.072(2) 0.057(2) -0.0052(19) 0.0285(19) 0.000(2) C99 0.079(2) 0.071(2) 0.057(2) -0.0050(19) 0.0291(19) 0.001(2) C84 0.080(2) 0.090(2) 0.074(2) 0.000(2) 0.030(2) -0.002(2) C18 0.076(2) 0.082(2) 0.066(2) -0.001(2) 0.030(2) -0.004(2) C19 0.082(3) 0.077(3) 0.061(2) -0.009(2) 0.030(2) 0.002(3) C21 0.076(2) 0.082(2) 0.065(2) -0.001(2) 0.030(2) -0.003(2) C22 0.082(2) 0.073(2) 0.060(2) -0.006(2) 0.030(2) 0.001(2) C23 0.079(2) 0.088(2) 0.071(2) 0.001(2) 0.032(2) -0.003(2) C24 0.093(7) 0.090(7) 0.106(7) -0.033(6) 0.038(6) -0.021(6) C25 0.083(3) 0.093(3) 0.077(3) 0.002(2) 0.032(2) -0.002(3) C26 0.088(4) 0.090(4) 0.072(4) -0.016(4) 0.023(4) 0.000(4) C27 0.070(6) 0.149(8) 0.101(6) 0.012(6) 0.006(5) -0.015(6) C28 0.071(5) 0.147(8) 0.100(6) 0.011(6) 0.007(5) -0.018(6) C29 0.102(6) 0.101(7) 0.108(7) -0.025(6) 0.040(6) -0.019(6) C30 0.095(5) 0.089(5) 0.076(5) -0.013(4) 0.020(4) -0.004(5) C31 0.107(8) 0.143(9) 0.082(7) 0.002(7) 0.021(6) 0.014(7) C32 0.125(7) 0.121(7) 0.115(6) -0.024(5) 0.059(6) -0.032(6) C33 0.103(7) 0.098(7) 0.108(7) -0.032(6) 0.029(6) -0.018(7) C34 0.083(7) 0.162(9) 0.081(7) -0.025(7) 0.013(6) -0.033(7) C35 0.149(9) 0.138(8) 0.092(7) -0.032(7) 0.075(6) -0.031(7) C36 0.166(9) 0.131(9) 0.094(7) -0.013(7) 0.045(7) -0.010(8) C37 0.152(8) 0.134(8) 0.101(6) -0.040(6) 0.065(6) -0.019(6) C38 0.127(6) 0.118(6) 0.115(6) -0.020(5) 0.053(5) -0.030(6) C39 0.113(7) 0.145(8) 0.094(6) -0.006(6) 0.039(6) 0.019(6) C40 0.115(8) 0.148(9) 0.087(7) 0.002(7) 0.024(6) 0.019(7) C41 0.104(6) 0.117(6) 0.078(5) -0.026(5) 0.024(5) -0.012(6) C42 0.144(9) 0.164(9) 0.096(7) -0.053(7) 0.052(7) -0.043(8) C43 0.229(14) 0.166(12) 0.070(7) -0.019(9) 0.056(9) -0.032(13) C44 0.086(6) 0.158(8) 0.097(6) -0.016(6) 0.011(5) -0.032(7) C45 0.148(7) 0.135(7) 0.094(6) -0.023(6) 0.046(6) 0.000(6) C46 0.151(9) 0.144(9) 0.107(7) -0.052(7) 0.071(7) -0.027(7) C47 0.134(10) 0.131(10) 0.171(10) 0.024(9) 0.080(9) 0.022(9) C48 0.127(11) 0.142(11) 0.158(13) 0.006(9) 0.045(10) 0.044(10) C49 0.136(9) 0.166(9) 0.096(7) -0.033(7) 0.048(7) -0.041(8) C50 0.136(11) 0.144(11) 0.157(12) 0.001(9) 0.057(9) 0.042(10) C51 0.138(7) 0.134(7) 0.118(7) -0.014(6) 0.054(6) -0.034(7) C52 0.082(6) 0.153(8) 0.106(7) 0.019(7) 0.010(6) -0.010(6) C53 0.169(9) 0.137(9) 0.104(7) -0.018(7) 0.048(7) -0.019(8) C54 0.133(10) 0.127(10) 0.175(10) 0.026(9) 0.079(9) 0.020(9) C55 0.130(6) 0.128(6) 0.123(6) -0.021(5) 0.060(6) -0.023(6) C56 0.108(4) 0.109(4) 0.097(4) -0.002(4) 0.039(4) 0.007(4) C57 0.085(6) 0.153(8) 0.117(7) 0.015(7) -0.001(6) -0.013(7) C58 0.097(7) 0.167(9) 0.084(7) -0.022(7) 0.009(6) -0.029(7) C59 0.233(14) 0.175(12) 0.086(7) -0.015(9) 0.052(9) -0.031(12) C60 0.237(14) 0.181(13) 0.090(8) -0.015(10) 0.052(9) -0.037(13) C61 0.254(7) 0.254(7) 0.254(7) 0.0000(10) 0.129(3) -0.0001(10) C62 0.132(10) 0.129(9) 0.179(10) 0.026(9) 0.074(9) 0.019(9) C63 0.118(3) 0.120(3) 0.118(3) -0.0010(18) 0.0589(19) 0.0020(19) C64 0.112(5) 0.133(5) 0.110(5) 0.003(5) 0.019(5) 0.006(5) C65 0.132(6) 0.148(7) 0.133(6) 0.013(6) 0.011(6) -0.007(6) C66 0.198(5) 0.197(5) 0.198(5) -0.0012(19) 0.099(3) 0.0004(19) C73 0.209(5) 0.209(5) 0.209(5) 0.000(2) 0.105(3) 0.000(2) C74 0.140(11) 0.164(11) 0.166(13) 0.003(10) 0.047(10) 0.044(10) C76 0.254(12) 0.306(13) 0.293(13) -0.037(10) 0.154(10) -0.005(10) C77 0.245(12) 0.297(14) 0.297(13) -0.041(11) 0.157(11) -0.004(11) C78 0.196(4) 0.196(4) 0.196(4) 0.0003(10) 0.099(2) 0.0000(10) C79 0.250(12) 0.260(12) 0.209(11) -0.017(8) 0.121(8) -0.018(8) C81 0.249(9) 0.265(9) 0.256(10) 0.007(8) 0.114(9) 0.000(8) C83 0.252(10) 0.266(10) 0.258(11) 0.008(10) 0.119(9) 0.002(9) C82 0.244(11) 0.263(11) 0.253(12) 0.012(10) 0.110(10) 0.003(10) O1 0.239(10) 0.204(10) 0.240(10) -0.091(9) 0.095(9) 0.041(9) C1AA 0.261(13) 0.270(13) 0.206(12) -0.024(10) 0.115(10) -0.014(10) C1 0.154(9) 0.183(10) 0.167(9) 0.035(8) 0.009(9) -0.010(9) C2AA 0.147(9) 0.178(10) 0.158(9) 0.039(8) -0.003(8) -0.012(9) C4AA 0.140(8) 0.160(8) 0.102(6) -0.044(6) 0.040(6) -0.039(7) C5AA 0.128(7) 0.158(7) 0.130(7) 0.018(7) 0.027(6) -0.005(7) C6AA 0.274(13) 0.264(13) 0.256(13) 0.021(12) 0.120(11) 0.003(12) C7AA 0.165(8) 0.179(8) 0.174(8) 0.017(8) 0.034(8) -0.005(8) C8 0.167(7) 0.179(7) 0.179(7) 0.007(6) 0.053(6) -0.004(6) C8AA 0.272(12) 0.267(12) 0.258(12) 0.015(10) 0.118(10) 0.002(10) C9AA 0.123(5) 0.123(6) 0.115(5) -0.011(5) 0.039(5) 0.002(5) C0BA 0.137(7) 0.140(7) 0.136(7) 0.000(7) 0.047(6) 0.006(7) C0AA 0.258(9) 0.231(10) 0.250(10) -0.051(8) 0.114(7) 0.025(8) C1BA 0.271(11) 0.231(11) 0.255(11) -0.062(10) 0.113(9) 0.030(10) C3AA 0.267(11) 0.227(11) 0.254(11) -0.052(10) 0.113(9) 0.026(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.2191 1.8069 '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 O32 Ti1 O34 113.2(9) . O32 Ti1 O22 100.2(8) . O34 Ti1 O22 102.2(6) . O32 Ti1 O21 129.0(8) . O34 Ti1 O21 117.3(6) . O22 Ti1 O21 76.0(5) . O32 Ti1 O0AA 94.0(8) . O34 Ti1 O0AA 96.8(6) . O22 Ti1 O0AA 149.4(6) . O21 Ti1 O0AA 74.0(6) . O32 Ti1 Ti4 124.2(7) . O34 Ti1 Ti4 112.1(5) . O22 Ti1 Ti4 39.1(3) . O21 Ti1 Ti4 37.1(3) . O0AA Ti1 Ti4 111.1(5) . O32 Ti1 Ti9 120.3(7) . O34 Ti1 Ti9 109.3(5) . O22 Ti1 Ti9 109.8(4) . O21 Ti1 Ti9 33.8(3) . O0AA Ti1 Ti9 40.4(4) . Ti4 Ti1 Ti9 70.82(13) . O7 Ti10 O9 107.2(4) . O7 Ti10 O35 104.0(3) . O9 Ti10 O35 99.0(3) . O7 Ti10 O3 126.1(4) . O9 Ti10 O3 126.2(4) . O35 Ti10 O3 77.3(3) . O7 Ti10 O12 95.8(3) . O9 Ti10 O12 96.6(4) . O35 Ti10 O12 149.9(4) . O3 Ti10 O12 72.8(4) . O7 Ti10 Ti3 121.3(3) . O9 Ti10 Ti3 120.1(3) . O35 Ti10 Ti3 39.8(2) . O3 Ti10 Ti3 37.5(3) . O12 Ti10 Ti3 110.3(3) . O7 Ti10 Ti5 112.2(3) . O9 Ti10 Ti5 121.1(3) . O35 Ti10 Ti5 111.4(2) . O3 Ti10 Ti5 34.4(3) . O12 Ti10 Ti5 38.9(3) . Ti3 Ti10 Ti5 71.67(9) . O11 Ti2 O8 95.3(4) . O11 Ti2 O35 100.9(3) . O8 Ti2 O35 107.0(3) . O11 Ti2 O15 92.6(3) . O8 Ti2 O15 99.9(4) . O35 Ti2 O15 148.4(4) . O11 Ti2 O10 98.6(4) . O8 Ti2 O10 164.8(4) . O35 Ti2 O10 76.4(3) . O15 Ti2 O10 73.4(4) . O11 Ti2 O36 174.9(3) . O8 Ti2 O36 84.0(3) . O35 Ti2 O36 84.2(3) . O15 Ti2 O36 82.6(3) . O10 Ti2 O36 81.7(3) . O11 Ti2 Ti3 109.1(3) . O8 Ti2 Ti3 141.3(2) . O35 Ti2 Ti3 40.3(2) . O15 Ti2 Ti3 108.3(3) . O10 Ti2 Ti3 37.1(2) . O36 Ti2 Ti3 74.2(2) . O11 Ti2 Ti6 101.6(3) . O8 Ti2 Ti6 135.1(3) . O35 Ti2 Ti6 110.0(2) . O15 Ti2 Ti6 38.7(3) . O10 Ti2 Ti6 35.2(2) . O36 Ti2 Ti6 75.6(2) . Ti3 Ti2 Ti6 69.73(9) . O6 Ti3 O10 95.1(4) . O6 Ti3 O3 96.5(4) . O10 Ti3 O3 148.1(4) . O6 Ti3 O4 166.4(4) . O10 Ti3 O4 89.8(3) . O3 Ti3 O4 85.9(3) . O6 Ti3 O35 105.8(4) . O10 Ti3 O35 75.8(3) . O3 Ti3 O35 72.4(3) . O4 Ti3 O35 87.7(3) . O6 Ti3 N4 92.1(4) . O10 Ti3 N4 73.5(4) . O3 Ti3 N4 135.4(4) . O4 Ti3 N4 77.1(3) . O35 Ti3 N4 145.6(4) . O6 Ti3 N3 86.8(4) . O10 Ti3 N3 140.7(4) . O3 Ti3 N3 69.7(4) . O4 Ti3 N3 81.5(4) . O35 Ti3 N3 141.2(4) . N4 Ti3 N3 67.2(5) . O6 Ti3 Ti2 110.0(3) . O10 Ti3 Ti2 39.7(2) . O3 Ti3 Ti2 108.5(3) . O4 Ti3 Ti2 81.6(2) . O35 Ti3 Ti2 37.2(2) . N4 Ti3 Ti2 109.3(4) . N3 Ti3 Ti2 163.1(3) . O6 Ti3 Ti10 105.0(3) . O10 Ti3 Ti10 111.4(3) . O3 Ti3 Ti10 36.8(2) . O4 Ti3 Ti10 84.9(2) . O35 Ti3 Ti10 35.7(2) . N4 Ti3 Ti10 161.4(3) . N3 Ti3 Ti10 105.9(4) . Ti2 Ti3 Ti10 72.02(8) . O17 Ti4 O16 98.3(4) . O17 Ti4 O21 93.1(4) . O16 Ti4 O21 144.8(5) . O17 Ti4 O22 101.3(4) . O16 Ti4 O22 73.6(5) . O21 Ti4 O22 71.5(5) . O17 Ti4 O5 171.2(4) . O16 Ti4 O5 87.1(4) . O21 Ti4 O5 86.3(4) . O22 Ti4 O5 86.8(4) . O17 Ti4 N5 92.1(4) . O16 Ti4 N5 73.2(5) . O21 Ti4 N5 139.8(5) . O22 Ti4 N5 145.6(5) . O5 Ti4 N5 82.8(4) . O17 Ti4 N6 88.8(4) . O16 Ti4 N6 141.1(5) . O21 Ti4 N6 72.0(6) . O22 Ti4 N6 142.5(5) . O5 Ti4 N6 82.7(4) . N5 Ti4 N6 68.4(6) . O17 Ti4 Ti1 101.9(3) . O16 Ti4 Ti1 108.6(3) . O21 Ti4 Ti1 36.2(4) . O22 Ti4 Ti1 35.5(3) . O5 Ti4 Ti1 82.8(3) . N5 Ti4 Ti1 165.3(3) . N6 Ti4 Ti1 107.2(4) . O17 Ti4 Ti8 107.1(3) . O16 Ti4 Ti8 37.2(3) . O21 Ti4 Ti8 107.6(4) . O22 Ti4 Ti8 37.0(3) . O5 Ti4 Ti8 81.3(3) . N5 Ti4 Ti8 108.8(4) . N6 Ti4 Ti8 164.0(3) . Ti1 Ti4 Ti8 71.41(14) . O20 Ti5 O19 109.6(4) . O20 Ti5 O3 118.9(4) . O19 Ti5 O3 131.5(4) . O20 Ti5 O14 100.0(5) . O19 Ti5 O14 93.5(5) . O3 Ti5 O14 78.2(4) . O20 Ti5 O12 98.6(4) . O19 Ti5 O12 99.3(5) . O3 Ti5 O12 74.9(4) . O14 Ti5 O12 152.3(4) . O20 Ti5 Ti10 109.5(3) . O19 Ti5 Ti10 126.5(4) . O3 Ti5 Ti10 35.7(3) . O14 Ti5 Ti10 113.9(3) . O12 Ti5 Ti10 39.7(3) . O29 Ti6 O25 110.2(6) . O29 Ti6 O10 112.6(5) . O25 Ti6 O10 137.0(5) . O29 Ti6 O18 100.5(6) . O25 Ti6 O18 88.3(5) . O10 Ti6 O18 80.3(4) . O29 Ti6 O15 102.1(6) . O25 Ti6 O15 97.3(5) . O10 Ti6 O15 77.7(4) . O18 Ti6 O15 153.1(4) . O29 Ti6 Ti2 117.3(5) . O25 Ti6 Ti2 119.4(4) . O10 Ti6 Ti2 39.1(3) . O18 Ti6 Ti2 116.1(4) . O15 Ti6 Ti2 39.1(3) . O31 Ti7 O28 111.6(7) . O31 Ti7 O16 122.0(6) . O28 Ti7 O16 126.2(5) . O31 Ti7 O23 93.7(6) . O28 Ti7 O23 89.3(6) . O16 Ti7 O23 82.9(5) . O31 Ti7 O27 97.0(6) . O28 Ti7 O27 101.7(6) . O16 Ti7 O27 77.6(5) . O23 Ti7 O27 160.5(5) . O31 Ti7 Ti8 110.1(5) . O28 Ti7 Ti8 126.2(5) . O16 Ti7 Ti8 37.8(3) . O23 Ti7 Ti8 120.3(4) . O27 Ti7 Ti8 40.5(4) . O30 Ti8 O26 98.5(5) . O30 Ti8 O22 108.6(6) . O26 Ti8 O22 98.6(6) . O30 Ti8 O16 164.2(5) . O26 Ti8 O16 96.2(4) . O22 Ti8 O16 74.9(4) . O30 Ti8 O27 98.3(7) . O26 Ti8 O27 95.9(6) . O22 Ti8 O27 147.0(5) . O16 Ti8 O27 74.2(5) . O30 Ti8 O13 84.0(4) . O26 Ti8 O13 176.9(5) . O22 Ti8 O13 82.3(4) . O16 Ti8 O13 81.1(4) . O27 Ti8 O13 81.9(4) . O30 Ti8 Ti7 133.6(5) . O26 Ti8 Ti7 102.7(5) . O22 Ti8 Ti7 108.4(3) . O16 Ti8 Ti7 35.7(3) . O27 Ti8 Ti7 39.1(4) . O13 Ti8 Ti7 74.2(3) . O30 Ti8 Ti4 142.7(5) . O26 Ti8 Ti4 104.2(4) . O22 Ti8 Ti4 39.3(3) . O16 Ti8 Ti4 36.1(3) . O27 Ti8 Ti4 108.2(4) . O13 Ti8 Ti4 74.6(3) . Ti7 Ti8 Ti4 69.20(11) . O1 Ti9 O33 111.1(8) . O1 Ti9 O21 121.7(6) . O33 Ti9 O21 127.2(6) . O1 Ti9 O24 98.4(8) . O33 Ti9 O24 90.7(6) . O21 Ti9 O24 80.3(5) . O1 Ti9 O0AA 100.4(8) . O33 Ti9 O0AA 99.9(7) . O21 Ti9 O0AA 73.9(6) . O24 Ti9 O0AA 153.4(6) . O1 Ti9 Ti1 119.8(6) . O33 Ti9 Ti1 117.4(6) . O21 Ti9 Ti1 34.5(4) . O24 Ti9 Ti1 114.0(4) . O0AA Ti9 Ti1 39.6(4) . C79 O0AA Ti1 148.5(17) . C79 O0AA Ti9 111.4(17) . Ti1 O0AA Ti9 100.0(5) . Ti10 O35 Ti2 148.5(4) . Ti10 O35 Ti3 104.5(3) . Ti2 O35 Ti3 102.6(3) . C19 O36 Ti2 132.4(8) . Ti5 O3 Ti10 109.9(5) . Ti5 O3 Ti3 143.6(5) . Ti10 O3 Ti3 105.7(4) . C19 O4 Ti3 126.8(7) . C25 O5 Ti4 127.6(8) . C24 O6 Ti3 157.6(9) . C26 O7 Ti10 139.0(8) . C47 O8 Ti2 139.4(11) . C46 O9 Ti10 137.1(10) . Ti6 O10 Ti3 139.6(5) . Ti6 O10 Ti2 105.8(4) . Ti3 O10 Ti2 103.2(4) . C43 O11 Ti2 142.1(11) . C31 O12 Ti5 130.4(9) . C31 O12 Ti10 128.2(9) . Ti5 O12 Ti10 101.4(4) . C25 O13 Ti8 132.8(9) . N3 O14 Ti5 123.0(8) . C48 O15 Ti6 131.2(11) . C48 O15 Ti2 125.9(11) . Ti6 O15 Ti2 102.2(4) . Ti7 O16 Ti4 136.2(5) . Ti7 O16 Ti8 106.5(5) . Ti4 O16 Ti8 106.7(5) . C34 O17 Ti4 159.6(10) . N4 O18 Ti6 122.2(9) . C36 O19 Ti5 137.4(10) . C42 O20 Ti5 140.8(10) . Ti9 O21 Ti1 111.7(6) . Ti9 O21 Ti4 141.3(7) . Ti1 O21 Ti4 106.7(6) . Ti1 O22 Ti8 145.8(6) . Ti1 O22 Ti4 105.4(5) . Ti8 O22 Ti4 103.7(6) . N5 O23 Ti7 118.6(9) . N6 O24 Ti9 123.7(12) . C56 O25 Ti6 150.1(10) . C82 O26 Ti8 127.2(14) . C78 O27 Ti7 125.8(12) . C78 O27 Ti8 132.9(12) . Ti7 O27 Ti8 100.4(6) . C61 O28 Ti7 130.5(17) . C10 O29 Ti6 145(2) . C9 O30 Ti8 144.5(11) . C6 O31 Ti7 142.5(17) . Ti1 O32 C8AA 137.4(16) . C2AA O33 Ti9 156.8(17) . C13 O34 Ti1 168.6(14) . C86 N1 C85 106.8(9) . C92 N2 C90 109.4(8) 3_456 C38 N3 O14 120.2(15) . C38 N3 Ti3 119.1(13) . O14 N3 Ti3 120.5(9) . C32 N4 O18 118.2(15) . C32 N4 Ti3 120.7(12) . O18 N4 Ti3 121.1(9) . C27 N5 O23 118.9(16) . C27 N5 Ti4 120.2(15) . O23 N5 Ti4 120.7(9) . O24 N6 C28 118.1(17) . O24 N6 Ti4 122.1(12) . C28 N6 Ti4 119.3(13) . N1 C85 C91 110.2(10) . N1 C85 C87 124.4(10) . C91 C85 C87 125.4(10) . N1 C86 C89 126.8(11) . N1 C86 C88 109.7(9) . C89 C86 C88 123.6(11) . C90 C87 C85 126.4(11) . C90 C87 C5 117.8(10) . C85 C87 C5 115.8(10) . C91 C88 C86 104.4(10) . C99 C5 C98 121.7(10) . C99 C5 C87 119.8(10) . C98 C5 C87 118.1(10) . C86 C89 C92 122.4(11) . C86 C89 C94 120.3(11) . C92 C89 C94 117.2(10) . O31 C6 C63 116(2) . O31 C6 C15 103.5(19) . C63 C6 C15 94.2(17) . C87 C90 N2 129.3(10) . C87 C90 C93 123.9(10) . N2 C90 C93 106.8(9) . C85 C91 C88 108.9(10) . N2 C92 C89 127.0(10) 3_456 N2 C92 C96 109.0(10) 3_456 C89 C92 C96 124.0(11) . C7AA C9 C8 112(2) . C7AA C9 O30 100.0(18) . C8 C9 O30 112(2) . C96 C93 C90 108.1(10) 3_456 C77 C10 O29 117(3) . C77 C10 C76 117(4) . O29 C10 C76 113(3) . C95 C11 C22 120.9(11) . C95 C11 C19 119.6(11) . C22 C11 C19 119.4(11) . C21 C94 C18 118.2(11) . C21 C94 C89 120.8(11) . C18 C94 C89 121.0(11) . C98 C95 C11 119.7(11) . O34 C13 C64 100.8(14) . O34 C13 C5AA 105.3(13) . C64 C13 C5AA 102.8(15) . C93 C96 C92 106.7(10) 3_456 C84 C97 C23 120.2(12) . C84 C97 C25 118.6(12) . C23 C97 C25 121.1(13) . C5 C98 C95 119.1(11) . C5 C99 C22 121.3(11) . C97 C84 C21 119.4(12) . C23 C18 C94 121.9(11) . O36 C19 O4 124.8(11) . O36 C19 C11 120.6(12) . O4 C19 C11 114.7(11) . C94 C21 C84 120.1(12) . C99 C22 C11 117.2(11) . C18 C23 C97 120.0(12) . O6 C24 C33 107.0(12) . O6 C24 C29 107.8(11) . C33 C24 C29 111.9(13) . O13 C25 O5 123.8(13) . O13 C25 C97 122.4(14) . O5 C25 C97 113.7(12) . O7 C26 C30 109.0(10) . O7 C26 C41 107.8(10) . C30 C26 C41 111.8(11) . N5 C27 C28 120(2) . N5 C27 C52 123(2) . C28 C27 C52 117.5(18) . N6 C28 C27 111.5(18) . N6 C28 C57 118(2) . C27 C28 C57 131(2) . O12 C31 C40 112.4(15) . O12 C31 C39 108.0(12) . C40 C31 C39 109.6(14) . N4 C32 C38 117.7(19) . N4 C32 C55 119.7(18) . C38 C32 C55 122.4(19) . O17 C34 C44 109.6(12) . O17 C34 C58 105.4(13) . C44 C34 C58 116.5(16) . O19 C36 C53 110.4(16) . O19 C36 C45 104.3(14) . C53 C36 C45 120.6(16) . N3 C38 C32 115.2(19) . N3 C38 C51 116.4(18) . C32 C38 C51 128.0(19) . C4AA C42 C49 125.1(16) . C4AA C42 O20 112.1(17) . C49 C42 O20 109.3(15) . C60 C43 O11 109.9(19) . C60 C43 C59 116(2) . O11 C43 C59 109.0(18) . O9 C46 C37 113.0(15) . O9 C46 C35 110.1(15) . C37 C46 C35 127.4(15) . O8 C47 C62 116.8(19) . O8 C47 C54 108.4(15) . C62 C47 C54 111.0(18) . C74 C48 O15 109.6(18) . C74 C48 C50 120.1(18) . O15 C48 C50 105.9(15) . C9AA C56 C0BA 124.7(17) . C9AA C56 O25 104.8(13) . C0BA C56 O25 99.7(12) . C7 C61 O28 96(3) . C7 C61 C14 107(3) . O28 C61 C14 100(3) . C73 C78 C66 124(2) . C73 C78 O27 87.0(17) . C66 C78 O27 102.2(18) . C1AA C79 C4 107(3) . C1AA C79 O0AA 105(3) . C4 C79 O0AA 95(2) . C81 C82 C83 118(4) . C81 C82 O26 95(3) . C83 C82 O26 99(3) . C0AA O1 Ti9 155(2) . C1 C2AA O33 106(2) . C1 C2AA C65 127(2) . O33 C2AA C65 107.1(19) . C6AA C8AA C2 109(3) . C6AA C8AA O32 96(3) . C2 C8AA O32 73(2) . O1 C0AA C3AA 114(2) . O1 C0AA C1BA 135(3) . C3AA C0AA C1BA 107.3(18) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ti1 O32 1.692(14) . Ti1 O34 1.788(15) . Ti1 O22 1.882(12) . Ti1 O21 1.929(12) . Ti1 O0AA 2.048(17) . Ti1 Ti4 3.128(5) . Ti1 Ti9 3.165(7) . Ti10 O7 1.782(7) . Ti10 O9 1.794(8) . Ti10 O35 1.891(7) . Ti10 O3 1.950(9) . Ti10 O12 2.044(9) . Ti10 Ti3 3.136(3) . Ti10 Ti5 3.138(3) . Ti2 O11 1.788(7) . Ti2 O8 1.799(9) . Ti2 O35 1.936(7) . Ti2 O15 2.023(10) . Ti2 O10 2.052(9) . Ti2 O36 2.176(7) . Ti2 Ti3 3.129(4) . Ti2 Ti6 3.133(4) . Ti3 O6 1.767(7) . Ti3 O10 1.939(9) . Ti3 O3 1.984(9) . Ti3 O4 2.052(7) . Ti3 O35 2.073(7) . Ti3 N4 2.234(13) . Ti3 N3 2.289(13) . Ti4 O17 1.781(8) . Ti4 O16 1.932(10) . Ti4 O21 1.970(10) . Ti4 O22 2.048(10) . Ti4 O5 2.072(8) . Ti4 N5 2.250(13) . Ti4 N6 2.259(14) . Ti4 Ti8 3.140(4) . Ti5 O20 1.776(8) . Ti5 O19 1.780(9) . Ti5 O3 1.883(8) . Ti5 O14 1.946(11) . Ti5 O12 2.011(10) . Ti6 O29 1.751(11) . Ti6 O25 1.820(11) . Ti6 O10 1.875(8) . Ti6 O18 1.975(14) . Ti6 O15 2.004(10) . Ti7 O31 1.750(16) . Ti7 O28 1.810(15) . Ti7 O16 1.887(10) . Ti7 O23 1.890(14) . Ti7 O27 1.990(12) . Ti7 Ti8 3.100(6) . Ti8 O30 1.781(12) . Ti8 O26 1.811(10) . Ti8 O22 1.945(12) . Ti8 O16 1.981(10) . Ti8 O27 2.045(13) . Ti8 O13 2.182(9) . Ti9 O1 1.773(17) . Ti9 O33 1.800(18) . Ti9 O21 1.894(11) . Ti9 O24 1.956(16) . Ti9 O0AA 2.084(17) . O0AA C79 1.61(3) . O36 C19 1.238(13) . O4 C19 1.290(13) . O5 C25 1.300(15) . O6 C24 1.457(14) . O7 C26 1.452(13) . O8 C47 1.39(2) . O9 C46 1.408(16) . O11 C43 1.395(19) . O12 C31 1.473(18) . O13 C25 1.248(15) . O14 N3 1.332(14) . O15 C48 1.487(19) . O17 C34 1.431(16) . O18 N4 1.357(15) . O19 C36 1.427(18) . O20 C42 1.534(19) . O23 N5 1.435(15) . O24 N6 1.339(15) . O25 C56 1.626(17) . O26 C82 1.66(4) . O27 C78 1.74(2) . O28 C61 1.55(3) . O29 C10 1.42(4) . O30 C9 1.61(2) . O31 C6 1.30(2) . O32 C8AA 1.90(4) . O33 C2AA 1.39(2) . O34 C13 1.395(19) . N1 C86 1.373(13) . N1 C85 1.384(12) . N2 C92 1.366(13) 3_456 N2 C90 1.395(12) . N3 C38 1.31(2) . N4 C32 1.289(19) . N5 C27 1.234(19) . N6 C28 1.36(2) . C85 C91 1.389(15) . C85 C87 1.393(14) . C2 C8AA 1.65(4) . C86 C89 1.397(14) . C86 C88 1.466(15) . C87 C90 1.372(15) . C87 C5 1.498(14) . C4 C79 1.46(3) . C88 C91 1.396(14) . C5 C99 1.371(14) . C5 C98 1.385(14) . C89 C92 1.402(15) . C89 C94 1.435(15) . C6 C63 1.43(2) . C6 C15 1.70(3) . C90 C93 1.491(14) . C7 C61 1.40(4) . C92 N2 1.366(13) 3_456 C92 C96 1.481(15) . C9 C7AA 1.33(2) . C9 C8 1.43(3) . C93 C96 1.364(15) 3_456 C10 C77 1.42(4) . C10 C76 1.48(4) . C11 C95 1.397(15) . C11 C22 1.430(15) . C11 C19 1.485(15) . C94 C21 1.403(15) . C94 C18 1.423(15) . C95 C98 1.388(14) . C13 C64 1.53(2) . C13 C5AA 1.59(2) . C96 C93 1.364(15) 3_456 C14 C61 1.60(4) . C97 C84 1.403(16) . C97 C23 1.401(16) . C97 C25 1.469(17) . C99 C22 1.385(14) . C84 C21 1.437(16) . C18 C23 1.375(15) . C24 C33 1.487(19) . C24 C29 1.498(19) . C26 C30 1.529(17) . C26 C41 1.556(17) . C27 C28 1.41(2) . C27 C52 1.56(2) . C28 C57 1.57(2) . C31 C40 1.502(19) . C31 C39 1.53(2) . C32 C38 1.35(2) . C32 C55 1.56(2) . C34 C44 1.51(2) . C34 C58 1.54(2) . C35 C46 1.50(2) . C36 C53 1.43(2) . C36 C45 1.64(2) . C37 C46 1.44(2) . C38 C51 1.61(2) . C42 C4AA 1.34(2) . C42 C49 1.50(2) . C43 C60 1.35(3) . C43 C59 1.47(2) . C47 C62 1.45(2) . C47 C54 1.51(2) . C48 C74 1.43(2) . C48 C50 1.55(2) . C56 C9AA 1.36(2) . C56 C0BA 1.48(2) . C65 C2AA 1.38(3) . C66 C78 1.56(3) . C73 C78 1.50(3) . C79 C1AA 1.38(4) . C81 C82 1.31(4) . C83 C82 1.54(4) . O1 C0AA 1.24(3) . C1 C2AA 1.380(17) . C6AA C8AA 1.46(4) . C0AA C3AA 1.413(18) . C0AA C1BA 1.452(18) . 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 O7 Ti10 O35 Ti2 25.9(8) . . O9 Ti10 O35 Ti2 -84.4(7) . . O3 Ti10 O35 Ti2 150.3(7) . . O12 Ti10 O35 Ti2 155.4(6) . . Ti3 Ti10 O35 Ti2 148.5(9) . . Ti5 Ti10 O35 Ti2 147.0(6) . . O7 Ti10 O35 Ti3 -122.6(4) . . O9 Ti10 O35 Ti3 127.1(4) . . O3 Ti10 O35 Ti3 1.9(3) . . O12 Ti10 O35 Ti3 6.9(7) . . Ti5 Ti10 O35 Ti3 -1.5(3) . . O20 Ti5 O3 Ti10 83.4(6) . . O19 Ti5 O3 Ti10 -97.4(7) . . O14 Ti5 O3 Ti10 178.4(4) . . O12 Ti5 O3 Ti10 -8.3(3) . . O20 Ti5 O3 Ti3 -84.3(8) . . O19 Ti5 O3 Ti3 94.9(9) . . O14 Ti5 O3 Ti3 10.7(6) . . O12 Ti5 O3 Ti3 -175.9(7) . . Ti10 Ti5 O3 Ti3 -167.7(9) . . O10 Ti3 O6 C24 -66(3) . . O3 Ti3 O6 C24 143(3) . . O4 Ti3 O6 C24 44(4) . . O35 Ti3 O6 C24 -143(2) . . N4 Ti3 O6 C24 7(3) . . N3 Ti3 O6 C24 74(3) . . Ti2 Ti3 O6 C24 -104(3) . . Ti10 Ti3 O6 C24 180(2) . . O9 Ti10 O7 C26 177.7(10) . . O35 Ti10 O7 C26 73.5(11) . . O3 Ti10 O7 C26 -10.8(12) . . O12 Ti10 O7 C26 -83.6(11) . . Ti3 Ti10 O7 C26 34.3(11) . . Ti5 Ti10 O7 C26 -47.1(11) . . O11 Ti2 O8 C47 4.5(16) . . O35 Ti2 O8 C47 107.6(15) . . O15 Ti2 O8 C47 -89.1(15) . . O10 Ti2 O8 C47 -151.5(16) . . O36 Ti2 O8 C47 -170.5(15) . . Ti3 Ti2 O8 C47 134.3(14) . . Ti6 Ti2 O8 C47 -107.8(15) . . O7 Ti10 O9 C46 -135.8(15) . . O35 Ti10 O9 C46 -28.0(15) . . O3 Ti10 O9 C46 52.7(16) . . O12 Ti10 O9 C46 126.1(15) . . Ti3 Ti10 O9 C46 8.1(16) . . Ti5 Ti10 O9 C46 93.8(15) . . O29 Ti6 O10 Ti3 -119.8(8) . . O25 Ti6 O10 Ti3 54.6(10) . . O18 Ti6 O10 Ti3 -22.3(7) . . O15 Ti6 O10 Ti3 142.1(7) . . Ti2 Ti6 O10 Ti3 134.3(8) . . O29 Ti6 O10 Ti2 105.9(6) . . O25 Ti6 O10 Ti2 -79.7(8) . . O18 Ti6 O10 Ti2 -156.6(4) . . O15 Ti6 O10 Ti2 7.8(3) . . O8 Ti2 O11 C43 -134.2(18) . . O35 Ti2 O11 C43 117.3(18) . . O15 Ti2 O11 C43 -34.0(19) . . O10 Ti2 O11 C43 39.6(19) . . Ti3 Ti2 O11 C43 76.4(18) . . Ti6 Ti2 O11 C43 4.0(19) . . O31 Ti7 O16 Ti4 -56.4(10) . . O28 Ti7 O16 Ti4 117.5(8) . . O23 Ti7 O16 Ti4 33.5(7) . . O27 Ti7 O16 Ti4 -146.9(8) . . Ti8 Ti7 O16 Ti4 -138.0(9) . . O31 Ti7 O16 Ti8 81.6(7) . . O28 Ti7 O16 Ti8 -104.5(7) . . O23 Ti7 O16 Ti8 171.5(4) . . O27 Ti7 O16 Ti8 -8.9(5) . . O16 Ti4 O17 C34 -174(3) . . O21 Ti4 O17 C34 -28(3) . . O22 Ti4 O17 C34 -100(3) . . N5 Ti4 O17 C34 112(3) . . N6 Ti4 O17 C34 44(3) . . Ti1 Ti4 O17 C34 -63(3) . . Ti8 Ti4 O17 C34 -137(3) . . O20 Ti5 O19 C36 167.0(17) . . O3 Ti5 O19 C36 -12(2) . . O14 Ti5 O19 C36 65.1(18) . . O12 Ti5 O19 C36 -90.3(18) . . Ti10 Ti5 O19 C36 -58.3(19) . . O19 Ti5 O20 C42 -147.6(16) . . O3 Ti5 O20 C42 31.8(17) . . O14 Ti5 O20 C42 -50.2(16) . . O12 Ti5 O20 C42 109.2(16) . . Ti10 Ti5 O20 C42 69.7(16) . . O1 Ti9 O21 Ti1 97.7(9) . . O33 Ti9 O21 Ti1 -85.0(9) . . O24 Ti9 O21 Ti1 -168.4(5) . . O0AA Ti9 O21 Ti1 5.3(5) . . O1 Ti9 O21 Ti4 -89.6(11) . . O33 Ti9 O21 Ti4 87.7(12) . . O24 Ti9 O21 Ti4 4.3(8) . . O0AA Ti9 O21 Ti4 178.0(9) . . Ti1 Ti9 O21 Ti4 172.7(12) . . O32 Ti1 O22 Ti8 79.7(12) . . O34 Ti1 O22 Ti8 -37.0(11) . . O21 Ti1 O22 Ti8 -152.4(10) . . O0AA Ti1 O22 Ti8 -164.0(8) . . Ti4 Ti1 O22 Ti8 -147.2(12) . . Ti9 Ti1 O22 Ti8 -152.8(8) . . O32 Ti1 O22 Ti4 -133.1(8) . . O34 Ti1 O22 Ti4 110.2(6) . . O21 Ti1 O22 Ti4 -5.2(4) . . O0AA Ti1 O22 Ti4 -16.9(11) . . Ti9 Ti1 O22 Ti4 -5.7(5) . . O31 Ti7 O23 N5 97.9(9) . . O28 Ti7 O23 N5 -150.5(9) . . O16 Ti7 O23 N5 -23.9(8) . . O27 Ti7 O23 N5 -25.2(19) . . Ti8 Ti7 O23 N5 -17.9(10) . . O29 Ti6 O25 C56 155(2) . . O10 Ti6 O25 C56 -20(2) . . O18 Ti6 O25 C56 54(2) . . O15 Ti6 O25 C56 -99(2) . . Ti2 Ti6 O25 C56 -65(2) . . O30 Ti8 O26 C82 -167(2) . . O22 Ti8 O26 C82 -57(2) . . O16 Ti8 O26 C82 19(2) . . O27 Ti8 O26 C82 94(2) . . Ti7 Ti8 O26 C82 55(2) . . Ti4 Ti8 O26 C82 -17(2) . . O31 Ti7 O28 C61 123(2) . . O16 Ti7 O28 C61 -51(2) . . O23 Ti7 O28 C61 29(2) . . O27 Ti7 O28 C61 -134(2) . . Ti8 Ti7 O28 C61 -99(2) . . O25 Ti6 O29 C10 -32(4) . . O10 Ti6 O29 C10 144(3) . . O18 Ti6 O29 C10 60(4) . . O15 Ti6 O29 C10 -134(4) . . Ti2 Ti6 O29 C10 -173(3) . . O26 Ti8 O30 C9 -178(2) . . O22 Ti8 O30 C9 79(2) . . O16 Ti8 O30 C9 -21(4) . . O27 Ti8 O30 C9 -81(2) . . O13 Ti8 O30 C9 0(2) . . Ti7 Ti8 O30 C9 -62(2) . . Ti4 Ti8 O30 C9 54(3) . . O28 Ti7 O31 C6 -56(3) . . O16 Ti7 O31 C6 119(3) . . O23 Ti7 O31 C6 35(3) . . O27 Ti7 O31 C6 -162(3) . . Ti8 Ti7 O31 C6 159(2) . . O34 Ti1 O32 C8AA 92(3) . . O22 Ti1 O32 C8AA -16(3) . . O21 Ti1 O32 C8AA -96(3) . . O0AA Ti1 O32 C8AA -169(3) . . Ti4 Ti1 O32 C8AA -50(3) . . Ti9 Ti1 O32 C8AA -136(2) . . O1 Ti9 O33 C2AA 134(4) . . O21 Ti9 O33 C2AA -44(4) . . O24 Ti9 O33 C2AA 34(4) . . O0AA Ti9 O33 C2AA -121(4) . . Ti1 Ti9 O33 C2AA -83(4) . . O32 Ti1 O34 C13 -40(7) . . O22 Ti1 O34 C13 67(7) . . O21 Ti1 O34 C13 147(6) . . O0AA Ti1 O34 C13 -137(7) . . Ti4 Ti1 O34 C13 107(7) . . Ti9 Ti1 O34 C13 -177(7) . . Ti5 O14 N3 C38 -156.6(11) . . Ti5 O14 N3 Ti3 28.0(11) . . Ti6 O18 N4 C32 169.4(10) . . Ti6 O18 N4 Ti3 -8.0(13) . . Ti7 O23 N5 C27 -158.0(11) . . Ti7 O23 N5 Ti4 17.8(11) . . Ti9 O24 N6 C28 179.2(9) . . Ti9 O24 N6 Ti4 -8.4(12) . . C86 N1 C85 C91 -1.5(12) . . C86 N1 C85 C87 179.5(10) . . C85 N1 C86 C89 179.6(11) . . C85 N1 C86 C88 1.7(11) . . N1 C85 C87 C90 -2.9(18) . . C91 C85 C87 C90 178.2(11) . . N1 C85 C87 C5 179.4(9) . . C91 C85 C87 C5 0.5(17) . . N1 C86 C88 C91 -1.4(12) . . C89 C86 C88 C91 -179.3(11) . . C90 C87 C5 C99 93.5(14) . . C85 C87 C5 C99 -88.6(13) . . C90 C87 C5 C98 -79.4(14) . . C85 C87 C5 C98 98.4(13) . . N1 C86 C89 C92 1.7(18) . . C88 C86 C89 C92 179.2(11) . . N1 C86 C89 C94 179.1(10) . . C88 C86 C89 C94 -3.4(17) . . Ti7 O31 C6 C63 -93(3) . . Ti7 O31 C6 C15 165.5(17) . . C85 C87 C90 N2 1(2) . . C5 C87 C90 N2 178.8(10) . . C85 C87 C90 C93 178.2(10) . . C5 C87 C90 C93 -4.2(17) . . C92 N2 C90 C87 176.7(11) 3_456 . C92 N2 C90 C93 -0.7(12) 3_456 . N1 C85 C91 C88 0.6(13) . . C87 C85 C91 C88 179.6(10) . . C86 C88 C91 C85 0.5(12) . . C86 C89 C92 N2 -2.6(19) . 3_456 C94 C89 C92 N2 180.0(10) . 3_456 C86 C89 C92 C96 177.9(10) . . C94 C89 C92 C96 0.5(17) . . Ti8 O30 C9 C7AA -166(2) . . Ti8 O30 C9 C8 75(3) . . C87 C90 C93 C96 -177.6(11) . 3_456 N2 C90 C93 C96 0.0(12) . 3_456 Ti6 O29 C10 C77 -136(3) . . Ti6 O29 C10 C76 4(6) . . C86 C89 C94 C21 -66.9(15) . . C92 C89 C94 C21 110.6(13) . . C86 C89 C94 C18 114.1(13) . . C92 C89 C94 C18 -68.4(15) . . C22 C11 C95 C98 0.9(18) . . C19 C11 C95 C98 -176.9(11) . . Ti1 O34 C13 C64 171(6) . . Ti1 O34 C13 C5AA 64(7) . . N2 C92 C96 C93 1.2(13) 3_456 3_456 C89 C92 C96 C93 -179.3(11) . 3_456 C99 C5 C98 C95 1.7(18) . . C87 C5 C98 C95 174.4(10) . . C11 C95 C98 C5 -1.6(18) . . C98 C5 C99 C22 -0.9(18) . . C87 C5 C99 C22 -173.5(10) . . C23 C97 C84 C21 -0.4(18) . . C25 C97 C84 C21 176.0(11) . . C21 C94 C18 C23 -3.4(18) . . C89 C94 C18 C23 175.5(11) . . Ti2 O36 C19 O4 0(2) . . Ti2 O36 C19 C11 -178.0(8) . . Ti3 O4 C19 O36 -4.9(19) . . Ti3 O4 C19 C11 173.6(7) . . C95 C11 C19 O36 166.2(12) . . C22 C11 C19 O36 -11.6(18) . . C95 C11 C19 O4 -12.3(17) . . C22 C11 C19 O4 169.8(11) . . C18 C94 C21 C84 2.4(17) . . C89 C94 C21 C84 -176.6(10) . . C97 C84 C21 C94 -0.6(18) . . C5 C99 C22 C11 0.1(17) . . C95 C11 C22 C99 -0.1(18) . . C19 C11 C22 C99 177.7(11) . . C94 C18 C23 C97 2.6(18) . . C84 C97 C23 C18 -0.6(19) . . C25 C97 C23 C18 -176.8(11) . . Ti3 O6 C24 C33 40(3) . . Ti3 O6 C24 C29 -80(3) . . Ti8 O13 C25 O5 2(2) . . Ti8 O13 C25 C97 -173.8(8) . . Ti4 O5 C25 O13 -1(2) . . Ti4 O5 C25 C97 175.0(7) . . C84 C97 C25 O13 4(2) . . C23 C97 C25 O13 -179.2(13) . . C84 C97 C25 O5 -171.6(12) . . C23 C97 C25 O5 4.6(18) . . Ti10 O7 C26 C30 -126.3(11) . . Ti10 O7 C26 C41 112.2(12) . . O23 N5 C27 C28 177.4(12) . . Ti4 N5 C27 C28 2(2) . . O23 N5 C27 C52 -6(2) . . Ti4 N5 C27 C52 178.2(9) . . O24 N6 C28 C27 -177.8(11) . . Ti4 N6 C28 C27 9.6(16) . . O24 N6 C28 C57 -0.9(18) . . Ti4 N6 C28 C57 -173.6(9) . . N5 C27 C28 N6 -7(2) . . C52 C27 C28 N6 176.0(11) . . N5 C27 C28 C57 176.4(14) . . C52 C27 C28 C57 0(2) . . Ti5 O12 C31 C40 -28.0(19) . . Ti10 O12 C31 C40 150.1(10) . . Ti5 O12 C31 C39 93.1(13) . . Ti10 O12 C31 C39 -88.8(14) . . O18 N4 C32 C38 -177.5(13) . . Ti3 N4 C32 C38 0(2) . . O18 N4 C32 C55 -2(2) . . Ti3 N4 C32 C55 175.1(10) . . Ti4 O17 C34 C44 -53(3) . . Ti4 O17 C34 C58 73(3) . . Ti5 O19 C36 C53 -107.2(18) . . Ti5 O19 C36 C45 24(3) . . O14 N3 C38 C32 -177.6(12) . . Ti3 N3 C38 C32 -2(2) . . O14 N3 C38 C51 -4(2) . . Ti3 N3 C38 C51 171.5(9) . . N4 C32 C38 N3 2(2) . . C55 C32 C38 N3 -173.5(14) . . N4 C32 C38 C51 -171.4(14) . . C55 C32 C38 C51 14(3) . . Ti5 O20 C42 C4AA -144.4(14) . . Ti5 O20 C42 C49 72(2) . . Ti2 O11 C43 C60 -97(3) . . Ti2 O11 C43 C59 135.0(16) . . Ti10 O9 C46 C37 -45(2) . . Ti10 O9 C46 C35 165.4(11) . . Ti2 O8 C47 C62 145.8(13) . . Ti2 O8 C47 C54 -88.0(19) . . Ti6 O15 C48 C74 -46(2) . . Ti2 O15 C48 C74 146.4(13) . . Ti6 O15 C48 C50 85.1(17) . . Ti2 O15 C48 C50 -82.7(17) . . Ti6 O25 C56 C9AA -59(3) . . Ti6 O25 C56 C0BA 171.3(17) . . Ti7 O28 C61 C7 -114(2) . . Ti7 O28 C61 C14 137.9(18) . . Ti7 O27 C78 C73 120.7(16) . . Ti8 O27 C78 C73 -73(2) . . Ti7 O27 C78 C66 -3(2) . . Ti8 O27 C78 C66 163.2(13) . . Ti1 O0AA C79 C1AA -37(4) . . Ti9 O0AA C79 C1AA 139(2) . . Ti1 O0AA C79 C4 72(4) . . Ti9 O0AA C79 C4 -112(2) . . Ti8 O26 C82 C81 -101(3) . . Ti8 O26 C82 C83 139(2) . . O33 Ti9 O1 C0AA -15(5) . . O21 Ti9 O1 C0AA 163(4) . . O24 Ti9 O1 C0AA 79(4) . . O0AA Ti9 O1 C0AA -120(4) . . Ti1 Ti9 O1 C0AA -157(4) . . Ti9 O33 C2AA C1 -63(5) . . Ti9 O33 C2AA C65 75(5) . . Ti1 O32 C8AA C6AA -107(3) . . Ti1 O32 C8AA C2 145(2) . . Ti9 O1 C0AA C3AA -73(6) . . Ti9 O1 C0AA C1BA 80(5) . .