#Supplementary Material (ESI) for Dalton Transactions #This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Babu, Ruppa P. Kamalesh' 'Cavell, R.' 'McDonald, Robert' _publ_contact_author_name 'Prof R Cavell' _publ_contact_author_address ; Prof R Cavell Department of Chemistry University of Alberta Edmonton Alberta T6G 2G2 CANADA ; _publ_contact_author_email 'Ron.Cavell@ualberta.ca' #cif File for Compound 7 data_rgc0004 _database_code_CSD 156268 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H62 Cl4 N2 O P2 Ti2' _chemical_formula_weight 994.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 38.964(3) _cell_length_b 16.7659(13) _cell_length_c 15.6148(10) _cell_angle_alpha 90.00 _cell_angle_beta 94.3748(17) _cell_angle_gamma 90.00 _cell_volume 10171.0(13) _cell_formula_units_Z 8 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 3756 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4160 _exptl_absorpt_coefficient_mu 0.623 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.7130 _exptl_absorpt_correction_T_max 0.9622 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22438 _diffrn_reflns_av_R_equivalents 0.0711 _diffrn_reflns_av_sigmaI/netI 0.1198 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 26.43 _reflns_number_total 9972 _reflns_number_gt 5387 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9972 _refine_ls_number_parameters 546 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1105 _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.1335 _refine_ls_wR_factor_gt 0.1085 _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_restrained_S_all 0.889 _refine_ls_shift/su_max 0.160 _refine_ls_shift/su_mean 0.009 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.054645(19) -0.28149(4) 0.31442(4) 0.02699(18) Uani 1 1 d . . . Ti2 Ti 0.16128(2) 0.14397(4) 0.31021(4) 0.0309(2) Uani 1 1 d . . . Cl1 Cl 0.06229(3) -0.26421(6) 0.17106(6) 0.0455(3) Uani 1 1 d . . . Cl2 Cl 0.09125(3) -0.38551(6) 0.34881(8) 0.0537(3) Uani 1 1 d . . . Cl3 Cl 0.11107(3) 0.21334(6) 0.32944(8) 0.0550(3) Uani 1 1 d . A . Cl4 Cl 0.17936(3) 0.11347(7) 0.44980(6) 0.0474(3) Uani 1 1 d . A . P1 P 0.10000(3) -0.11768(6) 0.35876(6) 0.0254(2) Uani 1 1 d . . . P2 P 0.12482(3) -0.01165(5) 0.20541(6) 0.0247(2) Uani 1 1 d . . . N1 N 0.07676(9) -0.19498(17) 0.35708(18) 0.0297(8) Uani 1 1 d . . . N2 N 0.14561(8) 0.05000(16) 0.26623(18) 0.0265(7) Uani 1 1 d . A . C1 C 0.09113(10) -0.0623(2) 0.2584(2) 0.0273(9) Uani 1 1 d . A . H1A H 0.0801 -0.1002 0.2162 0.033 Uiso 1 1 calc R . . H1B H 0.0736 -0.0216 0.2694 0.033 Uiso 1 1 calc R . . C11 C 0.14528(10) -0.1438(2) 0.3704(2) 0.0264(9) Uani 1 1 d . . . C12 C 0.15614(12) -0.2171(2) 0.3399(3) 0.0383(11) Uani 1 1 d . . . H12 H 0.1399 -0.2536 0.3137 0.046 Uiso 1 1 calc R . . C13 C 0.19061(13) -0.2360(3) 0.3481(3) 0.0471(12) Uani 1 1 d . . . H13 H 0.1981 -0.2859 0.3275 0.056 Uiso 1 1 calc R . . C14 C 0.21415(13) -0.1837(3) 0.3857(3) 0.0551(14) Uani 1 1 d . . . H14 H 0.2379 -0.1975 0.3912 0.066 Uiso 1 1 calc R . . C15 C 0.20373(12) -0.1120(3) 0.4151(3) 0.0449(12) Uani 1 1 d . . . H15 H 0.2203 -0.0758 0.4404 0.054 Uiso 1 1 calc R . . C16 C 0.16919(11) -0.0910(2) 0.4088(2) 0.0349(10) Uani 1 1 d . . . H16 H 0.1620 -0.0413 0.4305 0.042 Uiso 1 1 calc R . . C21 C 0.09263(10) -0.0513(2) 0.4464(2) 0.0265(9) Uani 1 1 d . . . C22 C 0.08805(11) -0.0853(2) 0.5259(2) 0.0376(11) Uani 1 1 d . . . H22 H 0.0881 -0.1417 0.5319 0.045 Uiso 1 1 calc R . . C23 C 0.08348(12) -0.0375(3) 0.5962(3) 0.0459(12) Uani 1 1 d . . . H23 H 0.0805 -0.0611 0.6505 0.055 Uiso 1 1 calc R . . C24 C 0.08327(12) 0.0441(3) 0.5875(3) 0.0461(12) Uani 1 1 d . . . H24 H 0.0798 0.0767 0.6358 0.055 Uiso 1 1 calc R . . C25 C 0.08807(12) 0.0787(2) 0.5098(3) 0.0429(12) Uani 1 1 d . . . H25 H 0.0883 0.1352 0.5046 0.052 Uiso 1 1 calc R . . C26 C 0.09259(11) 0.0311(2) 0.4384(2) 0.0333(10) Uani 1 1 d . . . H26 H 0.0956 0.0551 0.3843 0.040 Uiso 1 1 calc R . . C31 C 0.15068(11) -0.0900(2) 0.1642(2) 0.0290(9) Uani 1 1 d . A . C32 C 0.18566(12) -0.0918(2) 0.1854(3) 0.0363(10) Uani 1 1 d . . . H32 H 0.1959 -0.0525 0.2231 0.044 Uiso 1 1 calc R A . C33 C 0.20601(13) -0.1503(3) 0.1522(3) 0.0514(13) Uani 1 1 d . A . H33 H 0.2301 -0.1512 0.1677 0.062 Uiso 1 1 calc R . . C34 C 0.19168(16) -0.2066(3) 0.0974(3) 0.0630(15) Uani 1 1 d . . . H34 H 0.2058 -0.2459 0.0739 0.076 Uiso 1 1 calc R A . C35 C 0.15685(17) -0.2066(3) 0.0761(3) 0.0598(15) Uani 1 1 d . A . H35 H 0.1469 -0.2464 0.0387 0.072 Uiso 1 1 calc R . . C36 C 0.13606(12) -0.1489(2) 0.1089(3) 0.0395(11) Uani 1 1 d . . . H36 H 0.1120 -0.1492 0.0940 0.047 Uiso 1 1 calc R A . C41 C 0.10311(10) 0.0391(2) 0.1149(2) 0.0287(9) Uani 1 1 d . A . C42 C 0.08285(12) 0.1037(3) 0.1329(3) 0.0439(12) Uani 1 1 d . . . H42 H 0.0784 0.1147 0.1907 0.053 Uiso 1 1 calc R A . C43 C 0.06886(12) 0.1532(3) 0.0669(3) 0.0531(13) Uani 1 1 d . A . H43 H 0.0549 0.1975 0.0797 0.064 Uiso 1 1 calc R . . C44 C 0.07546(12) 0.1373(3) -0.0157(3) 0.0510(13) Uani 1 1 d . . . H44 H 0.0666 0.1715 -0.0606 0.061 Uiso 1 1 calc R A . C45 C 0.09488(13) 0.0722(3) -0.0347(3) 0.0470(12) Uani 1 1 d . A . H45 H 0.0987 0.0608 -0.0929 0.056 Uiso 1 1 calc R . . C46 C 0.10888(12) 0.0235(2) 0.0293(2) 0.0399(11) Uani 1 1 d . . . H46 H 0.1225 -0.0209 0.0154 0.048 Uiso 1 1 calc R A . C50 C 0.00658(11) -0.2497(2) 0.3871(2) 0.0333(10) Uani 1 1 d . . . C51 C -0.00372(11) -0.2465(2) 0.2984(2) 0.0334(10) Uani 1 1 d . . . C52 C -0.00313(11) -0.3255(2) 0.2660(2) 0.0341(10) Uani 1 1 d . . . C53 C 0.00801(11) -0.3757(2) 0.3328(3) 0.0360(10) Uani 1 1 d . . . C54 C 0.01493(10) -0.3295(2) 0.4077(2) 0.0331(10) Uani 1 1 d . . . C55 C 0.00676(12) -0.1810(3) 0.4496(3) 0.0499(13) Uani 1 1 d . . . H55A H 0.0147 -0.1326 0.4220 0.060 Uiso 1 1 calc R . . H55B H 0.0222 -0.1933 0.5003 0.060 Uiso 1 1 calc R . . H55C H -0.0166 -0.1724 0.4670 0.060 Uiso 1 1 calc R . . C56 C -0.01585(13) -0.1735(3) 0.2490(3) 0.0579(14) Uani 1 1 d . . . H56A H -0.0411 -0.1729 0.2428 0.070 Uiso 1 1 calc R . . H56B H -0.0069 -0.1744 0.1920 0.070 Uiso 1 1 calc R . . H56C H -0.0075 -0.1256 0.2800 0.070 Uiso 1 1 calc R . . C57 C -0.01487(13) -0.3498(3) 0.1749(3) 0.0593(14) Uani 1 1 d . . . H57A H -0.0020 -0.3969 0.1588 0.071 Uiso 1 1 calc R . . H57B H -0.0107 -0.3059 0.1356 0.071 Uiso 1 1 calc R . . H57C H -0.0395 -0.3623 0.1714 0.071 Uiso 1 1 calc R . . C58 C 0.01131(14) -0.4654(2) 0.3270(3) 0.0649(15) Uani 1 1 d . . . H58A H 0.0119 -0.4811 0.2666 0.078 Uiso 1 1 calc R . . H58B H -0.0084 -0.4906 0.3514 0.078 Uiso 1 1 calc R . . H58C H 0.0326 -0.4825 0.3591 0.078 Uiso 1 1 calc R . . C59 C 0.02619(13) -0.3625(3) 0.4954(3) 0.0593(14) Uani 1 1 d . . . H59A H 0.0059 -0.3768 0.5254 0.071 Uiso 1 1 calc R . . H59B H 0.0396 -0.3221 0.5287 0.071 Uiso 1 1 calc R . . H59C H 0.0404 -0.4100 0.4890 0.071 Uiso 1 1 calc R . . C60A C 0.1975(3) 0.1598(6) 0.1965(7) 0.026(3) Uiso 0.50 1 d P A 1 C61A C 0.2176(3) 0.1656(7) 0.2747(8) 0.030(3) Uiso 0.50 1 d P A 1 C62A C 0.2080(3) 0.2374(6) 0.3155(5) 0.0213(19) Uiso 0.50 1 d P A 1 C63A C 0.1808(3) 0.2729(5) 0.2643(7) 0.027(2) Uiso 0.50 1 d P A 1 C64A C 0.1742(3) 0.2238(7) 0.1905(6) 0.035(3) Uiso 0.50 1 d P A 1 C65A C 0.2010(3) 0.1023(6) 0.1240(6) 0.058(3) Uiso 0.50 1 d P A 1 H65A H 0.2149 0.0564 0.1447 0.070 Uiso 0.50 1 calc PR A 1 H65B H 0.2123 0.1289 0.0778 0.070 Uiso 0.50 1 calc PR A 1 H65C H 0.1781 0.0839 0.1020 0.070 Uiso 0.50 1 calc PR A 1 C66A C 0.2445(3) 0.1100(7) 0.3025(7) 0.068(3) Uiso 0.50 1 d P A 1 H66A H 0.2347 0.0663 0.3344 0.082 Uiso 0.50 1 calc PR A 1 H66B H 0.2621 0.1376 0.3396 0.082 Uiso 0.50 1 calc PR A 1 H66C H 0.2549 0.0885 0.2522 0.082 Uiso 0.50 1 calc PR A 1 C67A C 0.2250(3) 0.2714(6) 0.3946(7) 0.070(3) Uiso 0.50 1 d P A 1 H67A H 0.2452 0.3021 0.3807 0.084 Uiso 0.50 1 calc PR A 1 H67B H 0.2321 0.2281 0.4343 0.084 Uiso 0.50 1 calc PR A 1 H67C H 0.2088 0.3065 0.4217 0.084 Uiso 0.50 1 calc PR A 1 C68A C 0.1645(3) 0.3531(6) 0.2823(8) 0.082(4) Uiso 0.50 1 d P A 1 H68A H 0.1813 0.3957 0.2759 0.098 Uiso 0.50 1 calc PR A 1 H68B H 0.1572 0.3535 0.3410 0.098 Uiso 0.50 1 calc PR A 1 H68C H 0.1444 0.3617 0.2416 0.098 Uiso 0.50 1 calc PR A 1 C69A C 0.1479(3) 0.2483(7) 0.1177(8) 0.077(4) Uiso 0.50 1 d P A 1 H69A H 0.1576 0.2910 0.0840 0.092 Uiso 0.50 1 calc PR A 1 H69B H 0.1269 0.2674 0.1418 0.092 Uiso 0.50 1 calc PR A 1 H69C H 0.1424 0.2022 0.0805 0.092 Uiso 0.50 1 calc PR A 1 C60B C 0.1888(3) 0.1759(7) 0.1862(6) 0.027(3) Uiso 0.50 1 d P A 2 C61B C 0.2146(3) 0.1531(6) 0.2511(8) 0.035(4) Uiso 0.50 1 d P A 2 C62B C 0.2175(3) 0.2070(8) 0.3163(7) 0.044(3) Uiso 0.50 1 d P A 2 C63B C 0.1927(3) 0.2661(6) 0.2977(7) 0.032(2) Uiso 0.50 1 d P A 2 C64B C 0.1741(3) 0.2469(6) 0.2153(8) 0.032(2) Uiso 0.50 1 d P A 2 C65B C 0.1844(3) 0.1303(5) 0.1047(6) 0.047(2) Uiso 0.50 1 d P A 2 H65D H 0.1613 0.1395 0.0775 0.057 Uiso 0.50 1 calc PR A 2 H65E H 0.1875 0.0732 0.1168 0.057 Uiso 0.50 1 calc PR A 2 H65F H 0.2016 0.1479 0.0660 0.057 Uiso 0.50 1 calc PR A 2 C66B C 0.2397(3) 0.0819(7) 0.2567(8) 0.072(3) Uiso 0.50 1 d P A 2 H66D H 0.2630 0.1009 0.2746 0.086 Uiso 0.50 1 calc PR A 2 H66E H 0.2398 0.0563 0.2003 0.086 Uiso 0.50 1 calc PR A 2 H66F H 0.2324 0.0432 0.2988 0.086 Uiso 0.50 1 calc PR A 2 C67B C 0.2415(3) 0.2198(7) 0.3947(7) 0.079(4) Uiso 0.50 1 d P A 2 H67D H 0.2506 0.1683 0.4155 0.095 Uiso 0.50 1 calc PR A 2 H67E H 0.2289 0.2451 0.4395 0.095 Uiso 0.50 1 calc PR A 2 H67F H 0.2605 0.2543 0.3804 0.095 Uiso 0.50 1 calc PR A 2 C68B C 0.1823(3) 0.3431(7) 0.3415(8) 0.084(4) Uiso 0.50 1 d P A 2 H68D H 0.1874 0.3384 0.4037 0.101 Uiso 0.50 1 calc PR A 2 H68E H 0.1576 0.3523 0.3289 0.101 Uiso 0.50 1 calc PR A 2 H68F H 0.1952 0.3880 0.3198 0.101 Uiso 0.50 1 calc PR A 2 C69B C 0.1477(3) 0.2903(7) 0.1610(7) 0.074(3) Uiso 0.50 1 d P A 2 H69D H 0.1581 0.3372 0.1359 0.089 Uiso 0.50 1 calc PR A 2 H69E H 0.1293 0.3074 0.1962 0.089 Uiso 0.50 1 calc PR A 2 H69F H 0.1382 0.2552 0.1150 0.089 Uiso 0.50 1 calc PR A 2 O1S O 0.19497(8) -0.44493(18) 0.29422(17) 0.0498(8) Uani 1 1 d . . . C1S C 0.18058(12) -0.4490(3) 0.3754(3) 0.0454(12) Uani 1 1 d . . . H1SA H 0.1643 -0.4943 0.3762 0.054 Uiso 1 1 calc R . . H1SB H 0.1679 -0.3992 0.3859 0.054 Uiso 1 1 calc R . . C2S C 0.20905(14) -0.4598(3) 0.4429(3) 0.0653(15) Uani 1 1 d . . . H2SA H 0.1997 -0.4620 0.4993 0.078 Uiso 1 1 calc R . . H2SB H 0.2251 -0.4149 0.4414 0.078 Uiso 1 1 calc R . . H2SC H 0.2212 -0.5096 0.4326 0.078 Uiso 1 1 calc R . . C3S C 0.16937(14) -0.4368(3) 0.2247(3) 0.0634(15) Uani 1 1 d . . . H3SA H 0.1573 -0.3852 0.2290 0.076 Uiso 1 1 calc R . . H3SB H 0.1522 -0.4802 0.2266 0.076 Uiso 1 1 calc R . . C4S C 0.18643(17) -0.4405(4) 0.1428(3) 0.088(2) Uani 1 1 d . . . H4SA H 0.1691 -0.4355 0.0943 0.106 Uiso 1 1 calc R . . H4SB H 0.1984 -0.4917 0.1391 0.106 Uiso 1 1 calc R . . H4SC H 0.2031 -0.3968 0.1410 0.106 Uiso 1 1 calc R . . 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 0.0305(5) 0.0253(4) 0.0255(4) 0.0007(3) 0.0044(3) -0.0032(3) Ti2 0.0344(5) 0.0283(4) 0.0311(4) -0.0038(3) 0.0094(4) -0.0056(3) Cl1 0.0556(8) 0.0550(7) 0.0272(5) -0.0045(5) 0.0128(5) -0.0136(6) Cl2 0.0419(8) 0.0387(6) 0.0807(9) 0.0156(6) 0.0068(7) 0.0071(5) Cl3 0.0540(9) 0.0373(6) 0.0778(9) 0.0003(6) 0.0314(7) 0.0059(6) Cl4 0.0583(9) 0.0542(7) 0.0297(5) -0.0054(5) 0.0038(5) -0.0198(6) P1 0.0267(6) 0.0271(5) 0.0227(5) 0.0003(4) 0.0049(5) -0.0032(4) P2 0.0251(6) 0.0263(5) 0.0232(5) 0.0007(4) 0.0050(5) -0.0016(4) N1 0.033(2) 0.0323(18) 0.0247(16) -0.0002(13) 0.0074(16) -0.0066(15) N2 0.027(2) 0.0258(17) 0.0270(16) 0.0001(13) 0.0029(15) -0.0032(14) C1 0.027(3) 0.029(2) 0.0263(19) 0.0001(16) 0.0051(18) -0.0014(17) C11 0.027(2) 0.030(2) 0.0226(18) 0.0047(16) 0.0047(18) 0.0021(18) C12 0.038(3) 0.033(2) 0.045(3) 0.0055(19) 0.012(2) -0.001(2) C13 0.042(3) 0.036(3) 0.065(3) 0.015(2) 0.017(3) 0.012(2) C14 0.028(3) 0.063(3) 0.074(4) 0.022(3) 0.003(3) 0.012(3) C15 0.028(3) 0.059(3) 0.047(3) 0.005(2) -0.002(2) -0.002(2) C16 0.036(3) 0.038(2) 0.030(2) 0.0033(18) 0.002(2) -0.001(2) C21 0.024(2) 0.031(2) 0.0251(19) -0.0035(16) 0.0031(18) -0.0046(17) C22 0.047(3) 0.036(2) 0.029(2) 0.0007(18) 0.003(2) -0.005(2) C23 0.058(4) 0.055(3) 0.026(2) -0.002(2) 0.011(2) -0.009(2) C24 0.052(3) 0.053(3) 0.035(2) -0.018(2) 0.018(2) -0.007(2) C25 0.049(3) 0.033(2) 0.049(3) -0.008(2) 0.014(2) -0.002(2) C26 0.035(3) 0.035(2) 0.030(2) -0.0020(17) 0.007(2) -0.0030(19) C31 0.037(3) 0.025(2) 0.026(2) 0.0035(16) 0.011(2) -0.0011(18) C32 0.034(3) 0.044(3) 0.032(2) 0.0012(18) 0.013(2) 0.001(2) C33 0.044(3) 0.063(3) 0.049(3) 0.012(3) 0.013(3) 0.019(3) C34 0.074(5) 0.053(3) 0.066(4) 0.000(3) 0.028(3) 0.024(3) C35 0.091(5) 0.040(3) 0.050(3) -0.010(2) 0.018(3) 0.005(3) C36 0.039(3) 0.038(2) 0.042(2) -0.002(2) 0.007(2) -0.003(2) C41 0.028(3) 0.031(2) 0.028(2) 0.0053(16) 0.0060(19) -0.0046(18) C42 0.039(3) 0.061(3) 0.033(2) 0.011(2) 0.011(2) 0.014(2) C43 0.040(3) 0.066(3) 0.054(3) 0.018(3) 0.011(3) 0.023(2) C44 0.041(3) 0.067(3) 0.044(3) 0.024(2) -0.008(2) 0.000(3) C45 0.058(4) 0.056(3) 0.027(2) 0.006(2) -0.001(2) 0.000(3) C46 0.050(3) 0.040(2) 0.029(2) -0.0006(18) -0.002(2) 0.002(2) C50 0.031(3) 0.037(2) 0.034(2) -0.0044(18) 0.011(2) -0.0065(19) C51 0.031(3) 0.034(2) 0.036(2) 0.0045(18) 0.007(2) -0.0013(19) C52 0.025(3) 0.047(3) 0.030(2) -0.0051(19) 0.003(2) -0.007(2) C53 0.032(3) 0.032(2) 0.045(2) -0.0004(19) 0.011(2) -0.0104(19) C54 0.026(3) 0.043(3) 0.030(2) 0.0056(18) 0.007(2) -0.0057(19) C55 0.050(3) 0.054(3) 0.047(3) -0.019(2) 0.010(3) -0.001(2) C56 0.055(4) 0.060(3) 0.060(3) 0.018(2) 0.006(3) 0.017(3) C57 0.043(3) 0.091(4) 0.044(3) -0.016(3) 0.000(3) -0.015(3) C58 0.064(4) 0.037(3) 0.094(4) 0.000(3) 0.008(3) -0.017(3) C59 0.062(4) 0.076(4) 0.040(3) 0.020(2) 0.009(3) 0.001(3) O1S 0.051(2) 0.061(2) 0.0365(17) 0.0004(15) 0.0019(16) 0.0082(16) C1S 0.055(3) 0.039(3) 0.043(3) -0.002(2) 0.009(2) 0.003(2) C2S 0.071(4) 0.075(4) 0.049(3) 0.004(3) 0.000(3) 0.004(3) C3S 0.076(4) 0.065(3) 0.047(3) -0.003(3) -0.011(3) 0.018(3) C4S 0.112(6) 0.110(5) 0.043(3) 0.001(3) 0.011(3) 0.030(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 N1 1.790(3) . ? Ti1 Cl2 2.2906(13) . ? Ti1 Cl1 2.2990(12) . ? Ti1 C50 2.325(4) . ? Ti1 C51 2.343(4) . ? Ti1 C54 2.346(4) . ? Ti1 C52 2.434(4) . ? Ti1 C53 2.441(4) . ? Ti2 N2 1.806(3) . ? Ti2 Cl4 2.2967(12) . ? Ti2 Cl3 2.3151(14) . ? Ti2 C61A 2.331(11) . ? Ti2 C61B 2.341(11) . ? Ti2 C60B 2.347(10) . ? Ti2 C64B 2.354(9) . ? Ti2 C60A 2.367(10) . ? Ti2 C64A 2.384(9) . ? Ti2 C62A 2.399(8) . ? Ti2 C63B 2.402(9) . ? Ti2 C63A 2.418(8) . ? Ti2 C62B 2.429(11) . ? P1 N1 1.580(3) . ? P1 C21 1.803(4) . ? P1 C11 1.814(4) . ? P1 C1 1.831(3) . ? P2 N2 1.584(3) . ? P2 C41 1.804(4) . ? P2 C31 1.804(4) . ? P2 C1 1.816(4) . ? C11 C16 1.388(5) . ? C11 C12 1.395(5) . ? C12 C13 1.376(6) . ? C13 C14 1.369(6) . ? C14 C15 1.359(6) . ? C15 C16 1.388(6) . ? C21 C26 1.388(5) . ? C21 C22 1.390(5) . ? C22 C23 1.381(5) . ? C23 C24 1.375(6) . ? C24 C25 1.371(6) . ? C25 C26 1.393(5) . ? C31 C32 1.378(6) . ? C31 C36 1.403(5) . ? C32 C33 1.387(6) . ? C33 C34 1.365(7) . ? C34 C35 1.373(7) . ? C35 C36 1.384(6) . ? C41 C42 1.382(5) . ? C41 C46 1.397(5) . ? C42 C43 1.401(5) . ? C43 C44 1.361(6) . ? C44 C45 1.374(6) . ? C45 C46 1.371(5) . ? C50 C54 1.408(5) . ? C50 C51 1.414(5) . ? C50 C55 1.509(5) . ? C51 C52 1.418(5) . ? C51 C56 1.504(5) . ? C52 C53 1.384(5) . ? C52 C57 1.517(5) . ? C53 C54 1.412(5) . ? C53 C58 1.511(5) . ? C54 C59 1.512(5) . ? C60A C61A 1.402(15) . ? C60A C64A 1.405(14) . ? C60A C65A 1.502(13) . ? C61A C62A 1.425(14) . ? C61A C66A 1.445(14) . ? C62A C63A 1.410(13) . ? C62A C67A 1.470(12) . ? C63A C64A 1.422(12) . ? C63A C68A 1.522(13) . ? C64A C69A 1.528(14) . ? C60B C64B 1.411(14) . ? C60B C61B 1.423(15) . ? C60B C65B 1.484(13) . ? C61B C62B 1.360(15) . ? C61B C66B 1.543(15) . ? C62B C63B 1.401(14) . ? C62B C67B 1.496(14) . ? C63B C64B 1.464(13) . ? C63B C68B 1.530(14) . ? C64B C69B 1.474(14) . ? O1S C3S 1.423(5) . ? O1S C1S 1.427(5) . ? C1S C2S 1.481(6) . ? C3S C4S 1.487(6) . ? 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 _geom_angle_publ_flag N1 Ti1 Cl2 104.85(11) . . ? N1 Ti1 Cl1 99.54(10) . . ? Cl2 Ti1 Cl1 101.51(5) . . ? N1 Ti1 C50 90.87(14) . . ? Cl2 Ti1 C50 124.80(11) . . ? Cl1 Ti1 C50 127.99(11) . . ? N1 Ti1 C51 105.82(15) . . ? Cl2 Ti1 C51 142.89(10) . . ? Cl1 Ti1 C51 93.51(10) . . ? C50 Ti1 C51 35.25(13) . . ? N1 Ti1 C54 111.62(14) . . ? Cl2 Ti1 C54 91.26(11) . . ? Cl1 Ti1 C54 142.00(10) . . ? C50 Ti1 C54 35.09(13) . . ? C51 Ti1 C54 58.09(13) . . ? N1 Ti1 C52 140.26(15) . . ? Cl2 Ti1 C52 112.75(11) . . ? Cl1 Ti1 C52 85.49(10) . . ? C50 Ti1 C52 57.36(13) . . ? C51 Ti1 C52 34.48(13) . . ? C54 Ti1 C52 56.67(13) . . ? N1 Ti1 C53 145.33(14) . . ? Cl2 Ti1 C53 86.31(11) . . ? Cl1 Ti1 C53 110.42(10) . . ? C50 Ti1 C53 57.09(13) . . ? C51 Ti1 C53 56.61(14) . . ? C54 Ti1 C53 34.23(13) . . ? C52 Ti1 C53 32.98(13) . . ? N2 Ti2 Cl4 103.71(10) . . ? N2 Ti2 Cl3 102.89(11) . . ? Cl4 Ti2 Cl3 100.95(5) . . ? N2 Ti2 C61A 110.0(3) . . ? Cl4 Ti2 C61A 91.9(3) . . ? Cl3 Ti2 C61A 140.6(3) . . ? N2 Ti2 C61B 101.0(3) . . ? Cl4 Ti2 C61B 99.9(3) . . ? Cl3 Ti2 C61B 143.4(3) . . ? C61A Ti2 C61B 10.6(4) . . ? N2 Ti2 C60B 92.8(3) . . ? Cl4 Ti2 C60B 135.0(3) . . ? Cl3 Ti2 C60B 115.9(3) . . ? C61A Ti2 C60B 43.1(4) . . ? C61B Ti2 C60B 35.3(4) . . ? N2 Ti2 C64B 118.8(3) . . ? Cl4 Ti2 C64B 134.1(3) . . ? Cl3 Ti2 C64B 86.3(2) . . ? C61A Ti2 C64B 59.2(3) . . ? C61B Ti2 C64B 57.8(4) . . ? C60B Ti2 C64B 34.9(3) . . ? N2 Ti2 C60A 90.9(2) . . ? Cl4 Ti2 C60A 125.4(3) . . ? Cl3 Ti2 C60A 126.8(3) . . ? C61A Ti2 C60A 34.7(4) . . ? C61B Ti2 C60A 25.7(3) . . ? C60B Ti2 C60A 11.0(3) . . ? C64B Ti2 C60A 43.7(3) . . ? N2 Ti2 C64A 106.1(3) . . ? Cl4 Ti2 C64A 143.2(2) . . ? Cl3 Ti2 C64A 92.9(3) . . ? C61A Ti2 C64A 57.8(4) . . ? C61B Ti2 C64A 53.7(4) . . ? C60B Ti2 C64A 24.1(3) . . ? C64B Ti2 C64A 13.2(3) . . ? C60A Ti2 C64A 34.4(3) . . ? N2 Ti2 C62A 144.7(3) . . ? Cl4 Ti2 C62A 86.3(2) . . ? Cl3 Ti2 C62A 108.3(3) . . ? C61A Ti2 C62A 35.0(3) . . ? C61B Ti2 C62A 43.7(3) . . ? C60B Ti2 C62A 59.0(3) . . ? C64B Ti2 C62A 49.1(3) . . ? C60A Ti2 C62A 57.2(3) . . ? C64A Ti2 C62A 57.0(3) . . ? N2 Ti2 C63B 150.8(2) . . ? Cl4 Ti2 C63B 98.4(3) . . ? Cl3 Ti2 C63B 91.3(3) . . ? C61A Ti2 C63B 49.7(3) . . ? C61B Ti2 C63B 55.9(4) . . ? C60B Ti2 C63B 58.0(3) . . ? C64B Ti2 C63B 35.8(3) . . ? C60A Ti2 C63B 60.4(3) . . ? C64A Ti2 C63B 47.0(3) . . ? C62A Ti2 C63B 19.2(2) . . ? N2 Ti2 C63A 140.5(3) . . ? Cl4 Ti2 C63A 113.6(3) . . ? Cl3 Ti2 C63A 83.0(2) . . ? C61A Ti2 C63A 57.8(3) . . ? C61B Ti2 C63A 61.1(3) . . ? C60B Ti2 C63A 51.5(3) . . ? C64B Ti2 C63A 21.7(2) . . ? C60A Ti2 C63A 57.2(3) . . ? C64A Ti2 C63A 34.5(3) . . ? C62A Ti2 C63A 34.0(3) . . ? C63B Ti2 C63A 16.2(3) . . ? N2 Ti2 C62B 132.2(4) . . ? Cl4 Ti2 C62B 81.3(2) . . ? Cl3 Ti2 C62B 123.1(4) . . ? C61A Ti2 C62B 22.9(3) . . ? C61B Ti2 C62B 33.1(4) . . ? C60B Ti2 C62B 57.6(3) . . ? C64B Ti2 C62B 58.1(3) . . ? C60A Ti2 C62B 52.6(3) . . ? C64A Ti2 C62B 62.8(3) . . ? C62A Ti2 C62B 15.0(3) . . ? C63B Ti2 C62B 33.7(3) . . ? C63A Ti2 C62B 47.1(3) . . ? N1 P1 C21 113.24(17) . . ? N1 P1 C11 110.80(17) . . ? C21 P1 C11 106.46(17) . . ? N1 P1 C1 109.34(17) . . ? C21 P1 C1 107.79(17) . . ? C11 P1 C1 109.08(17) . . ? N2 P2 C41 110.46(16) . . ? N2 P2 C31 114.54(18) . . ? C41 P2 C31 107.79(18) . . ? N2 P2 C1 112.72(16) . . ? C41 P2 C1 105.42(18) . . ? C31 P2 C1 105.35(18) . . ? P1 N1 Ti1 158.4(2) . . ? P2 N2 Ti2 160.00(19) . . ? P2 C1 P1 122.1(2) . . ? C16 C11 C12 119.9(4) . . ? C16 C11 P1 120.3(3) . . ? C12 C11 P1 119.8(3) . . ? C13 C12 C11 119.4(4) . . ? C14 C13 C12 120.6(4) . . ? C15 C14 C13 120.3(5) . . ? C14 C15 C16 120.9(4) . . ? C15 C16 C11 119.0(4) . . ? C26 C21 C22 119.3(3) . . ? C26 C21 P1 123.1(3) . . ? C22 C21 P1 117.6(3) . . ? C23 C22 C21 120.3(4) . . ? C24 C23 C22 120.0(4) . . ? C25 C24 C23 120.6(4) . . ? C24 C25 C26 120.0(4) . . ? C21 C26 C25 119.8(4) . . ? C32 C31 C36 118.7(4) . . ? C32 C31 P2 119.9(3) . . ? C36 C31 P2 121.3(3) . . ? C31 C32 C33 120.6(4) . . ? C34 C33 C32 120.4(5) . . ? C33 C34 C35 120.1(5) . . ? C34 C35 C36 120.4(5) . . ? C35 C36 C31 119.8(5) . . ? C42 C41 C46 118.6(4) . . ? C42 C41 P2 116.8(3) . . ? C46 C41 P2 124.1(3) . . ? C41 C42 C43 120.7(4) . . ? C44 C43 C42 119.4(4) . . ? C43 C44 C45 120.5(4) . . ? C46 C45 C44 120.7(4) . . ? C45 C46 C41 120.1(4) . . ? C54 C50 C51 107.6(3) . . ? C54 C50 C55 126.0(4) . . ? C51 C50 C55 126.3(4) . . ? C54 C50 Ti1 73.3(2) . . ? C51 C50 Ti1 73.1(2) . . ? C55 C50 Ti1 121.8(3) . . ? C50 C51 C52 107.6(3) . . ? C50 C51 C56 126.0(4) . . ? C52 C51 C56 126.2(4) . . ? C50 C51 Ti1 71.7(2) . . ? C52 C51 Ti1 76.2(2) . . ? C56 C51 Ti1 121.5(3) . . ? C53 C52 C51 108.2(3) . . ? C53 C52 C57 126.7(4) . . ? C51 C52 C57 125.0(4) . . ? C53 C52 Ti1 73.8(2) . . ? C51 C52 Ti1 69.3(2) . . ? C57 C52 Ti1 125.3(3) . . ? C52 C53 C54 108.6(3) . . ? C52 C53 C58 125.7(4) . . ? C54 C53 C58 125.8(4) . . ? C52 C53 Ti1 73.2(2) . . ? C54 C53 Ti1 69.2(2) . . ? C58 C53 Ti1 124.7(3) . . ? C50 C54 C53 107.9(3) . . ? C50 C54 C59 126.9(4) . . ? C53 C54 C59 125.0(4) . . ? C50 C54 Ti1 71.6(2) . . ? C53 C54 Ti1 76.6(2) . . ? C59 C54 Ti1 121.9(3) . . ? C61A C60A C64A 108.6(8) . . ? C61A C60A C65A 128.7(12) . . ? C64A C60A C65A 122.4(11) . . ? C61A C60A Ti2 71.2(6) . . ? C64A C60A Ti2 73.5(5) . . ? C65A C60A Ti2 126.0(7) . . ? C60A C61A C62A 107.5(9) . . ? C60A C61A C66A 124.0(12) . . ? C62A C61A C66A 128.3(13) . . ? C60A C61A Ti2 74.1(6) . . ? C62A C61A Ti2 75.1(6) . . ? C66A C61A Ti2 120.3(7) . . ? C63A C62A C61A 108.3(7) . . ? C63A C62A C67A 125.7(12) . . ? C61A C62A C67A 125.9(12) . . ? C63A C62A Ti2 73.7(5) . . ? C61A C62A Ti2 69.9(5) . . ? C67A C62A Ti2 124.9(7) . . ? C62A C63A C64A 107.3(7) . . ? C62A C63A C68A 125.0(11) . . ? C64A C63A C68A 127.5(11) . . ? C62A C63A Ti2 72.3(4) . . ? C64A C63A Ti2 71.5(5) . . ? C68A C63A Ti2 126.1(7) . . ? C60A C64A C63A 108.2(8) . . ? C60A C64A C69A 130.4(12) . . ? C63A C64A C69A 121.1(11) . . ? C60A C64A Ti2 72.1(5) . . ? C63A C64A Ti2 74.1(5) . . ? C69A C64A Ti2 124.4(8) . . ? C64B C60B C61B 106.3(8) . . ? C64B C60B C65B 133.4(12) . . ? C61B C60B C65B 120.1(12) . . ? C64B C60B Ti2 72.8(5) . . ? C61B C60B Ti2 72.1(6) . . ? C65B C60B Ti2 124.0(7) . . ? C62B C61B C60B 111.7(9) . . ? C62B C61B C66B 117.0(12) . . ? C60B C61B C66B 131.2(12) . . ? C62B C61B Ti2 77.0(6) . . ? C60B C61B Ti2 72.6(6) . . ? C66B C61B Ti2 120.4(7) . . ? C61B C62B C63B 107.3(8) . . ? C61B C62B C67B 136.1(13) . . ? C63B C62B C67B 116.4(12) . . ? C61B C62B Ti2 69.9(6) . . ? C63B C62B Ti2 72.1(5) . . ? C67B C62B Ti2 126.8(8) . . ? C62B C63B C64B 108.3(8) . . ? C62B C63B C68B 135.1(12) . . ? C64B C63B C68B 116.6(12) . . ? C62B C63B Ti2 74.2(5) . . ? C64B C63B Ti2 70.3(5) . . ? C68B C63B Ti2 121.9(7) . . ? C60B C64B C63B 106.4(8) . . ? C60B C64B C69B 121.0(12) . . ? C63B C64B C69B 132.3(12) . . ? C60B C64B Ti2 72.2(5) . . ? C63B C64B Ti2 73.9(5) . . ? C69B C64B Ti2 123.4(8) . . ? C3S O1S C1S 112.5(4) . . ? O1S C1S C2S 108.3(4) . . ? O1S C3S C4S 108.6(4) . . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C21 P1 N1 Ti1 159.1(6) . . . . ? C11 P1 N1 Ti1 -81.3(6) . . . . ? C1 P1 N1 Ti1 38.9(7) . . . . ? Cl2 Ti1 N1 P1 95.9(6) . . . . ? Cl1 Ti1 N1 P1 -8.8(6) . . . . ? C50 Ti1 N1 P1 -137.6(6) . . . . ? C51 Ti1 N1 P1 -105.2(6) . . . . ? C54 Ti1 N1 P1 -166.7(6) . . . . ? C52 Ti1 N1 P1 -103.3(6) . . . . ? C53 Ti1 N1 P1 -158.7(5) . . . . ? C41 P2 N2 Ti2 7.8(7) . . . . ? C31 P2 N2 Ti2 129.7(6) . . . . ? C1 P2 N2 Ti2 -109.8(6) . . . . ? Cl4 Ti2 N2 P2 157.5(6) . . . . ? Cl3 Ti2 N2 P2 52.6(6) . . . . ? C61A Ti2 N2 P2 -105.3(7) . . . . ? C61B Ti2 N2 P2 -99.4(7) . . . . ? C60B Ti2 N2 P2 -64.8(7) . . . . ? C64B Ti2 N2 P2 -40.3(7) . . . . ? C60A Ti2 N2 P2 -75.6(7) . . . . ? C64A Ti2 N2 P2 -44.3(7) . . . . ? C62A Ti2 N2 P2 -99.2(8) . . . . ? C63B Ti2 N2 P2 -64.6(10) . . . . ? C63A Ti2 N2 P2 -42.0(8) . . . . ? C62B Ti2 N2 P2 -111.9(7) . . . . ? N2 P2 C1 P1 -55.5(3) . . . . ? C41 P2 C1 P1 -176.1(2) . . . . ? C31 P2 C1 P1 70.0(3) . . . . ? N1 P1 C1 P2 -142.4(2) . . . . ? C21 P1 C1 P2 94.1(3) . . . . ? C11 P1 C1 P2 -21.1(3) . . . . ? N1 P1 C11 C16 -152.5(3) . . . . ? C21 P1 C11 C16 -29.0(3) . . . . ? C1 P1 C11 C16 87.1(3) . . . . ? N1 P1 C11 C12 28.0(4) . . . . ? C21 P1 C11 C12 151.5(3) . . . . ? C1 P1 C11 C12 -92.4(3) . . . . ? C16 C11 C12 C13 -0.2(6) . . . . ? P1 C11 C12 C13 179.2(3) . . . . ? C11 C12 C13 C14 -0.1(6) . . . . ? C12 C13 C14 C15 -0.2(7) . . . . ? C13 C14 C15 C16 0.9(7) . . . . ? C14 C15 C16 C11 -1.2(6) . . . . ? C12 C11 C16 C15 0.9(6) . . . . ? P1 C11 C16 C15 -178.6(3) . . . . ? N1 P1 C21 C26 -141.6(3) . . . . ? C11 P1 C21 C26 96.4(4) . . . . ? C1 P1 C21 C26 -20.5(4) . . . . ? N1 P1 C21 C22 40.8(4) . . . . ? C11 P1 C21 C22 -81.2(3) . . . . ? C1 P1 C21 C22 161.8(3) . . . . ? C26 C21 C22 C23 0.0(6) . . . . ? P1 C21 C22 C23 177.8(3) . . . . ? C21 C22 C23 C24 0.4(7) . . . . ? C22 C23 C24 C25 -1.0(7) . . . . ? C23 C24 C25 C26 1.2(7) . . . . ? C22 C21 C26 C25 0.2(6) . . . . ? P1 C21 C26 C25 -177.4(3) . . . . ? C24 C25 C26 C21 -0.8(7) . . . . ? N2 P2 C31 C32 -1.0(4) . . . . ? C41 P2 C31 C32 122.4(3) . . . . ? C1 P2 C31 C32 -125.4(3) . . . . ? N2 P2 C31 C36 -179.5(3) . . . . ? C41 P2 C31 C36 -56.2(3) . . . . ? C1 P2 C31 C36 56.0(3) . . . . ? C36 C31 C32 C33 0.5(6) . . . . ? P2 C31 C32 C33 -178.1(3) . . . . ? C31 C32 C33 C34 0.6(7) . . . . ? C32 C33 C34 C35 -1.3(7) . . . . ? C33 C34 C35 C36 1.0(8) . . . . ? C34 C35 C36 C31 0.0(7) . . . . ? C32 C31 C36 C35 -0.7(6) . . . . ? P2 C31 C36 C35 177.8(3) . . . . ? N2 P2 C41 C42 -51.8(4) . . . . ? C31 P2 C41 C42 -177.6(3) . . . . ? C1 P2 C41 C42 70.3(4) . . . . ? N2 P2 C41 C46 120.0(3) . . . . ? C31 P2 C41 C46 -5.8(4) . . . . ? C1 P2 C41 C46 -118.0(4) . . . . ? C46 C41 C42 C43 -1.0(7) . . . . ? P2 C41 C42 C43 171.2(4) . . . . ? C41 C42 C43 C44 -0.2(7) . . . . ? C42 C43 C44 C45 1.7(8) . . . . ? C43 C44 C45 C46 -2.1(8) . . . . ? C44 C45 C46 C41 0.8(7) . . . . ? C42 C41 C46 C45 0.7(6) . . . . ? P2 C41 C46 C45 -170.9(3) . . . . ? N1 Ti1 C50 C54 -128.3(2) . . . . ? Cl2 Ti1 C50 C54 -19.5(3) . . . . ? Cl1 Ti1 C50 C54 128.9(2) . . . . ? C51 Ti1 C50 C54 114.9(3) . . . . ? C52 Ti1 C50 C54 77.1(2) . . . . ? C53 Ti1 C50 C54 37.6(2) . . . . ? N1 Ti1 C50 C51 116.8(2) . . . . ? Cl2 Ti1 C50 C51 -134.4(2) . . . . ? Cl1 Ti1 C50 C51 14.0(3) . . . . ? C54 Ti1 C50 C51 -114.9(3) . . . . ? C52 Ti1 C50 C51 -37.8(2) . . . . ? C53 Ti1 C50 C51 -77.3(2) . . . . ? N1 Ti1 C50 C55 -5.8(3) . . . . ? Cl2 Ti1 C50 C55 103.0(3) . . . . ? Cl1 Ti1 C50 C55 -108.7(3) . . . . ? C51 Ti1 C50 C55 -122.6(4) . . . . ? C54 Ti1 C50 C55 122.5(4) . . . . ? C52 Ti1 C50 C55 -160.5(4) . . . . ? C53 Ti1 C50 C55 160.1(4) . . . . ? C54 C50 C51 C52 2.7(5) . . . . ? C55 C50 C51 C52 -174.2(4) . . . . ? Ti1 C50 C51 C52 68.4(3) . . . . ? C54 C50 C51 C56 178.2(4) . . . . ? C55 C50 C51 C56 1.2(7) . . . . ? Ti1 C50 C51 C56 -116.1(4) . . . . ? C54 C50 C51 Ti1 -65.7(3) . . . . ? C55 C50 C51 Ti1 117.4(4) . . . . ? N1 Ti1 C51 C50 -68.1(2) . . . . ? Cl2 Ti1 C51 C50 76.6(3) . . . . ? Cl1 Ti1 C51 C50 -169.0(2) . . . . ? C54 Ti1 C51 C50 37.9(2) . . . . ? C52 Ti1 C51 C50 114.2(3) . . . . ? C53 Ti1 C51 C50 78.8(2) . . . . ? N1 Ti1 C51 C52 177.7(2) . . . . ? Cl2 Ti1 C51 C52 -37.6(3) . . . . ? Cl1 Ti1 C51 C52 76.8(2) . . . . ? C50 Ti1 C51 C52 -114.2(3) . . . . ? C54 Ti1 C51 C52 -76.3(2) . . . . ? C53 Ti1 C51 C52 -35.4(2) . . . . ? N1 Ti1 C51 C56 53.5(3) . . . . ? Cl2 Ti1 C51 C56 -161.8(3) . . . . ? Cl1 Ti1 C51 C56 -47.5(3) . . . . ? C50 Ti1 C51 C56 121.6(4) . . . . ? C54 Ti1 C51 C56 159.4(4) . . . . ? C52 Ti1 C51 C56 -124.2(4) . . . . ? C53 Ti1 C51 C56 -159.7(4) . . . . ? C50 C51 C52 C53 -1.3(5) . . . . ? C56 C51 C52 C53 -176.8(4) . . . . ? Ti1 C51 C52 C53 64.0(3) . . . . ? C50 C51 C52 C57 175.4(4) . . . . ? C56 C51 C52 C57 -0.1(7) . . . . ? Ti1 C51 C52 C57 -119.3(4) . . . . ? C50 C51 C52 Ti1 -65.3(3) . . . . ? C56 C51 C52 Ti1 119.2(4) . . . . ? N1 Ti1 C52 C53 -120.6(3) . . . . ? Cl2 Ti1 C52 C53 39.2(3) . . . . ? Cl1 Ti1 C52 C53 139.8(2) . . . . ? C50 Ti1 C52 C53 -78.6(3) . . . . ? C51 Ti1 C52 C53 -117.2(3) . . . . ? C54 Ti1 C52 C53 -36.4(2) . . . . ? N1 Ti1 C52 C51 -3.4(3) . . . . ? Cl2 Ti1 C52 C51 156.5(2) . . . . ? Cl1 Ti1 C52 C51 -102.9(2) . . . . ? C50 Ti1 C52 C51 38.7(2) . . . . ? C54 Ti1 C52 C51 80.8(2) . . . . ? C53 Ti1 C52 C51 117.2(3) . . . . ? N1 Ti1 C52 C57 115.5(4) . . . . ? Cl2 Ti1 C52 C57 -84.6(4) . . . . ? Cl1 Ti1 C52 C57 16.0(4) . . . . ? C50 Ti1 C52 C57 157.6(4) . . . . ? C51 Ti1 C52 C57 118.9(5) . . . . ? C54 Ti1 C52 C57 -160.3(4) . . . . ? C53 Ti1 C52 C57 -123.9(5) . . . . ? C51 C52 C53 C54 -0.6(5) . . . . ? C57 C52 C53 C54 -177.2(4) . . . . ? Ti1 C52 C53 C54 60.5(3) . . . . ? C51 C52 C53 C58 178.0(4) . . . . ? C57 C52 C53 C58 1.4(7) . . . . ? Ti1 C52 C53 C58 -121.0(4) . . . . ? C51 C52 C53 Ti1 -61.1(3) . . . . ? C57 C52 C53 Ti1 122.3(4) . . . . ? N1 Ti1 C53 C52 104.8(3) . . . . ? Cl2 Ti1 C53 C52 -144.2(2) . . . . ? Cl1 Ti1 C53 C52 -43.3(3) . . . . ? C50 Ti1 C53 C52 79.5(3) . . . . ? C51 Ti1 C53 C52 37.1(2) . . . . ? C54 Ti1 C53 C52 118.1(4) . . . . ? N1 Ti1 C53 C54 -13.3(4) . . . . ? Cl2 Ti1 C53 C54 97.7(2) . . . . ? Cl1 Ti1 C53 C54 -161.4(2) . . . . ? C50 Ti1 C53 C54 -38.6(2) . . . . ? C51 Ti1 C53 C54 -81.0(3) . . . . ? C52 Ti1 C53 C54 -118.1(4) . . . . ? N1 Ti1 C53 C58 -133.1(4) . . . . ? Cl2 Ti1 C53 C58 -22.1(4) . . . . ? Cl1 Ti1 C53 C58 78.8(4) . . . . ? C50 Ti1 C53 C58 -158.4(4) . . . . ? C51 Ti1 C53 C58 159.2(4) . . . . ? C54 Ti1 C53 C58 -119.8(5) . . . . ? C52 Ti1 C53 C58 122.1(5) . . . . ? C51 C50 C54 C53 -3.1(5) . . . . ? C55 C50 C54 C53 173.9(4) . . . . ? Ti1 C50 C54 C53 -68.7(3) . . . . ? C51 C50 C54 C59 -177.9(4) . . . . ? C55 C50 C54 C59 -0.9(7) . . . . ? Ti1 C50 C54 C59 116.6(4) . . . . ? C51 C50 C54 Ti1 65.6(3) . . . . ? C55 C50 C54 Ti1 -117.5(4) . . . . ? C52 C53 C54 C50 2.3(5) . . . . ? C58 C53 C54 C50 -176.3(4) . . . . ? Ti1 C53 C54 C50 65.3(3) . . . . ? C52 C53 C54 C59 177.2(4) . . . . ? C58 C53 C54 C59 -1.3(7) . . . . ? Ti1 C53 C54 C59 -119.8(4) . . . . ? C52 C53 C54 Ti1 -63.0(3) . . . . ? C58 C53 C54 Ti1 118.4(4) . . . . ? N1 Ti1 C54 C50 57.6(3) . . . . ? Cl2 Ti1 C54 C50 164.1(2) . . . . ? Cl1 Ti1 C54 C50 -85.2(3) . . . . ? C51 Ti1 C54 C50 -38.1(2) . . . . ? C52 Ti1 C54 C50 -79.2(2) . . . . ? C53 Ti1 C54 C50 -114.3(3) . . . . ? N1 Ti1 C54 C53 171.9(2) . . . . ? Cl2 Ti1 C54 C53 -81.6(2) . . . . ? Cl1 Ti1 C54 C53 29.1(3) . . . . ? C50 Ti1 C54 C53 114.3(3) . . . . ? C51 Ti1 C54 C53 76.3(3) . . . . ? C52 Ti1 C54 C53 35.1(2) . . . . ? N1 Ti1 C54 C59 -65.0(4) . . . . ? Cl2 Ti1 C54 C59 41.5(3) . . . . ? Cl1 Ti1 C54 C59 152.1(3) . . . . ? C50 Ti1 C54 C59 -122.6(4) . . . . ? C51 Ti1 C54 C59 -160.7(4) . . . . ? C52 Ti1 C54 C59 158.2(4) . . . . ? C53 Ti1 C54 C59 123.1(5) . . . . ? N2 Ti2 C60A C61A -125.3(7) . . . . ? Cl4 Ti2 C60A C61A -17.7(7) . . . . ? Cl3 Ti2 C60A C61A 127.8(7) . . . . ? C61B Ti2 C60A C61A -11.2(9) . . . . ? C60B Ti2 C60A C61A 135(2) . . . . ? C64B Ti2 C60A C61A 101.9(7) . . . . ? C64A Ti2 C60A C61A 116.9(8) . . . . ? C62A Ti2 C60A C61A 38.8(5) . . . . ? C63B Ti2 C60A C61A 60.9(6) . . . . ? C63A Ti2 C60A C61A 79.5(6) . . . . ? C62B Ti2 C60A C61A 21.3(5) . . . . ? N2 Ti2 C60A C64A 117.9(6) . . . . ? Cl4 Ti2 C60A C64A -134.5(6) . . . . ? Cl3 Ti2 C60A C64A 11.0(7) . . . . ? C61A Ti2 C60A C64A -116.9(8) . . . . ? C61B Ti2 C60A C64A -128.1(11) . . . . ? C60B Ti2 C60A C64A 18(2) . . . . ? C64B Ti2 C60A C64A -15.0(6) . . . . ? C62A Ti2 C60A C64A -78.1(6) . . . . ? C63B Ti2 C60A C64A -56.0(6) . . . . ? C63A Ti2 C60A C64A -37.3(5) . . . . ? C62B Ti2 C60A C64A -95.6(7) . . . . ? N2 Ti2 C60A C65A -0.5(10) . . . . ? Cl4 Ti2 C60A C65A 107.1(10) . . . . ? Cl3 Ti2 C60A C65A -107.4(9) . . . . ? C61A Ti2 C60A C65A 124.7(14) . . . . ? C61B Ti2 C60A C65A 113.5(15) . . . . ? C60B Ti2 C60A C65A -100(3) . . . . ? C64B Ti2 C60A C65A -133.4(14) . . . . ? C64A Ti2 C60A C65A -118.4(14) . . . . ? C62A Ti2 C60A C65A 163.5(13) . . . . ? C63B Ti2 C60A C65A -174.4(13) . . . . ? C63A Ti2 C60A C65A -155.7(13) . . . . ? C62B Ti2 C60A C65A 146.0(13) . . . . ? C64A C60A C61A C62A -3.8(11) . . . . ? C65A C60A C61A C62A 170.2(10) . . . . ? Ti2 C60A C61A C62A -68.3(7) . . . . ? C64A C60A C61A C66A -179.5(10) . . . . ? C65A C60A C61A C66A -5.4(17) . . . . ? Ti2 C60A C61A C66A 116.1(11) . . . . ? C64A C60A C61A Ti2 64.4(7) . . . . ? C65A C60A C61A Ti2 -121.5(11) . . . . ? N2 Ti2 C61A C60A 60.3(6) . . . . ? Cl4 Ti2 C61A C60A 165.7(6) . . . . ? Cl3 Ti2 C61A C60A -84.4(8) . . . . ? C61B Ti2 C61A C60A 27(2) . . . . ? C60B Ti2 C61A C60A -11.4(6) . . . . ? C64B Ti2 C61A C60A -52.0(6) . . . . ? C64A Ti2 C61A C60A -36.5(5) . . . . ? C62A Ti2 C61A C60A -113.6(8) . . . . ? C63B Ti2 C61A C60A -95.0(7) . . . . ? C63A Ti2 C61A C60A -77.5(6) . . . . ? C62B Ti2 C61A C60A -132.3(12) . . . . ? N2 Ti2 C61A C62A 173.9(6) . . . . ? Cl4 Ti2 C61A C62A -80.8(6) . . . . ? Cl3 Ti2 C61A C62A 29.2(10) . . . . ? C61B Ti2 C61A C62A 141(3) . . . . ? C60B Ti2 C61A C62A 102.2(7) . . . . ? C64B Ti2 C61A C62A 61.6(6) . . . . ? C60A Ti2 C61A C62A 113.6(8) . . . . ? C64A Ti2 C61A C62A 77.0(6) . . . . ? C63B Ti2 C61A C62A 18.6(4) . . . . ? C63A Ti2 C61A C62A 36.1(5) . . . . ? C62B Ti2 C61A C62A -18.7(8) . . . . ? N2 Ti2 C61A C66A -60.2(11) . . . . ? Cl4 Ti2 C61A C66A 45.2(10) . . . . ? Cl3 Ti2 C61A C66A 155.1(7) . . . . ? C61B Ti2 C61A C66A -93(3) . . . . ? C60B Ti2 C61A C66A -131.9(14) . . . . ? C64B Ti2 C61A C66A -172.5(13) . . . . ? C60A Ti2 C61A C66A -120.5(14) . . . . ? C64A Ti2 C61A C66A -157.0(13) . . . . ? C62A Ti2 C61A C66A 125.9(15) . . . . ? C63B Ti2 C61A C66A 144.5(14) . . . . ? C63A Ti2 C61A C66A 162.0(13) . . . . ? C62B Ti2 C61A C66A 107.2(16) . . . . ? C60A C61A C62A C63A 3.4(10) . . . . ? C66A C61A C62A C63A 178.8(10) . . . . ? Ti2 C61A C62A C63A -64.2(6) . . . . ? C60A C61A C62A C67A -173.3(9) . . . . ? C66A C61A C62A C67A 2.1(17) . . . . ? Ti2 C61A C62A C67A 119.2(9) . . . . ? C60A C61A C62A Ti2 67.5(7) . . . . ? C66A C61A C62A Ti2 -117.0(11) . . . . ? N2 Ti2 C62A C63A 107.1(8) . . . . ? Cl4 Ti2 C62A C63A -144.2(6) . . . . ? Cl3 Ti2 C62A C63A -43.9(6) . . . . ? C61A Ti2 C62A C63A 117.1(7) . . . . ? C61B Ti2 C62A C63A 107.4(7) . . . . ? C60B Ti2 C62A C63A 65.9(5) . . . . ? C64B Ti2 C62A C63A 24.0(4) . . . . ? C60A Ti2 C62A C63A 78.7(5) . . . . ? C64A Ti2 C62A C63A 37.4(5) . . . . ? C63B Ti2 C62A C63A -15.2(9) . . . . ? C62B Ti2 C62A C63A 146.0(16) . . . . ? N2 Ti2 C62A C61A -10.0(10) . . . . ? Cl4 Ti2 C62A C61A 98.7(6) . . . . ? Cl3 Ti2 C62A C61A -161.0(6) . . . . ? C61B Ti2 C62A C61A -9.7(7) . . . . ? C60B Ti2 C62A C61A -51.2(6) . . . . ? C64B Ti2 C62A C61A -93.1(6) . . . . ? C60A Ti2 C62A C61A -38.4(6) . . . . ? C64A Ti2 C62A C61A -79.7(6) . . . . ? C63B Ti2 C62A C61A -132.3(12) . . . . ? C63A Ti2 C62A C61A -117.1(7) . . . . ? C62B Ti2 C62A C61A 28.9(13) . . . . ? N2 Ti2 C62A C67A -130.4(8) . . . . ? Cl4 Ti2 C62A C67A -21.7(10) . . . . ? Cl3 Ti2 C62A C67A 78.6(11) . . . . ? C61A Ti2 C62A C67A -120.4(15) . . . . ? C61B Ti2 C62A C67A -130.1(14) . . . . ? C60B Ti2 C62A C67A -171.6(13) . . . . ? C64B Ti2 C62A C67A 146.5(14) . . . . ? C60A Ti2 C62A C67A -158.8(13) . . . . ? C64A Ti2 C62A C67A 159.9(13) . . . . ? C63B Ti2 C62A C67A 107.3(16) . . . . ? C63A Ti2 C62A C67A 122.5(14) . . . . ? C62B Ti2 C62A C67A -92(2) . . . . ? C61A C62A C63A C64A -1.6(10) . . . . ? C67A C62A C63A C64A 175.1(9) . . . . ? Ti2 C62A C63A C64A -63.3(6) . . . . ? C61A C62A C63A C68A -176.2(9) . . . . ? C67A C62A C63A C68A 0.5(15) . . . . ? Ti2 C62A C63A C68A 122.1(9) . . . . ? C61A C62A C63A Ti2 61.7(6) . . . . ? C67A C62A C63A Ti2 -121.6(9) . . . . ? N2 Ti2 C63A C62A -119.8(7) . . . . ? Cl4 Ti2 C63A C62A 39.5(6) . . . . ? Cl3 Ti2 C63A C62A 138.5(6) . . . . ? C61A Ti2 C63A C62A -37.1(5) . . . . ? C61B Ti2 C63A C62A -48.9(5) . . . . ? C60B Ti2 C63A C62A -90.2(6) . . . . ? C64B Ti2 C63A C62A -123.8(11) . . . . ? C60A Ti2 C63A C62A -78.6(6) . . . . ? C64A Ti2 C63A C62A -115.8(7) . . . . ? C63B Ti2 C63A C62A 18.0(11) . . . . ? C62B Ti2 C63A C62A -11.4(5) . . . . ? N2 Ti2 C63A C64A -4.0(8) . . . . ? Cl4 Ti2 C63A C64A 155.4(6) . . . . ? Cl3 Ti2 C63A C64A -105.7(6) . . . . ? C61A Ti2 C63A C64A 78.7(6) . . . . ? C61B Ti2 C63A C64A 67.0(6) . . . . ? C60B Ti2 C63A C64A 25.7(5) . . . . ? C64B Ti2 C63A C64A -8.0(10) . . . . ? C60A Ti2 C63A C64A 37.3(5) . . . . ? C62A Ti2 C63A C64A 115.8(7) . . . . ? C63B Ti2 C63A C64A 133.8(14) . . . . ? C62B Ti2 C63A C64A 104.4(7) . . . . ? N2 Ti2 C63A C68A 119.4(9) . . . . ? Cl4 Ti2 C63A C68A -81.3(10) . . . . ? Cl3 Ti2 C63A C68A 17.6(10) . . . . ? C61A Ti2 C63A C68A -158.0(13) . . . . ? C61B Ti2 C63A C68A -169.7(13) . . . . ? C60B Ti2 C63A C68A 149.0(13) . . . . ? C64B Ti2 C63A C68A 115.4(16) . . . . ? C60A Ti2 C63A C68A 160.6(13) . . . . ? C64A Ti2 C63A C68A 123.3(14) . . . . ? C62A Ti2 C63A C68A -120.8(14) . . . . ? C63B Ti2 C63A C68A -102.9(19) . . . . ? C62B Ti2 C63A C68A -132.2(14) . . . . ? C61A C60A C64A C63A 2.8(11) . . . . ? C65A C60A C64A C63A -171.7(9) . . . . ? Ti2 C60A C64A C63A 65.8(6) . . . . ? C61A C60A C64A C69A 176.7(11) . . . . ? C65A C60A C64A C69A 2.2(17) . . . . ? Ti2 C60A C64A C69A -120.3(12) . . . . ? C61A C60A C64A Ti2 -63.0(7) . . . . ? C65A C60A C64A Ti2 122.5(9) . . . . ? C62A C63A C64A C60A -0.7(10) . . . . ? C68A C63A C64A C60A 173.7(10) . . . . ? Ti2 C63A C64A C60A -64.6(7) . . . . ? C62A C63A C64A C69A -175.2(9) . . . . ? C68A C63A C64A C69A -0.8(15) . . . . ? Ti2 C63A C64A C69A 120.9(10) . . . . ? C62A C63A C64A Ti2 63.8(6) . . . . ? C68A C63A C64A Ti2 -121.8(10) . . . . ? N2 Ti2 C64A C60A -66.9(6) . . . . ? Cl4 Ti2 C64A C60A 76.0(9) . . . . ? Cl3 Ti2 C64A C60A -171.2(6) . . . . ? C61A Ti2 C64A C60A 36.9(5) . . . . ? C61B Ti2 C64A C60A 25.1(5) . . . . ? C60B Ti2 C64A C60A -8.4(9) . . . . ? C64B Ti2 C64A C60A 129(2) . . . . ? C62A Ti2 C64A C60A 78.7(6) . . . . ? C63B Ti2 C64A C60A 99.7(7) . . . . ? C63A Ti2 C64A C60A 115.7(8) . . . . ? C62B Ti2 C64A C60A 62.7(6) . . . . ? N2 Ti2 C64A C63A 177.4(5) . . . . ? Cl4 Ti2 C64A C63A -39.6(9) . . . . ? Cl3 Ti2 C64A C63A 73.1(6) . . . . ? C61A Ti2 C64A C63A -78.8(6) . . . . ? C61B Ti2 C64A C63A -90.6(6) . . . . ? C60B Ti2 C64A C63A -124.1(11) . . . . ? C64B Ti2 C64A C63A 13.0(16) . . . . ? C60A Ti2 C64A C63A -115.7(8) . . . . ? C62A Ti2 C64A C63A -36.9(5) . . . . ? C63B Ti2 C64A C63A -16.0(5) . . . . ? C62B Ti2 C64A C63A -53.0(6) . . . . ? N2 Ti2 C64A C69A 60.2(11) . . . . ? Cl4 Ti2 C64A C69A -156.8(7) . . . . ? Cl3 Ti2 C64A C69A -44.1(10) . . . . ? C61A Ti2 C64A C69A 164.1(13) . . . . ? C61B Ti2 C64A C69A 152.2(13) . . . . ? C60B Ti2 C64A C69A 118.8(15) . . . . ? C64B Ti2 C64A C69A -104(2) . . . . ? C60A Ti2 C64A C69A 127.2(14) . . . . ? C62A Ti2 C64A C69A -154.1(13) . . . . ? C63B Ti2 C64A C69A -133.2(14) . . . . ? C63A Ti2 C64A C69A -117.1(14) . . . . ? C62B Ti2 C64A C69A -170.1(13) . . . . ? N2 Ti2 C60B C64B 140.7(7) . . . . ? Cl4 Ti2 C60B C64B -106.8(8) . . . . ? Cl3 Ti2 C60B C64B 34.9(7) . . . . ? C61A Ti2 C60B C64B -102.6(7) . . . . ? C61B Ti2 C60B C64B -114.1(8) . . . . ? C60A Ti2 C60B C64B -139(2) . . . . ? C64A Ti2 C60B C64B 15.8(8) . . . . ? C62A Ti2 C60B C64B -61.7(6) . . . . ? C63B Ti2 C60B C64B -39.2(6) . . . . ? C63A Ti2 C60B C64B -21.0(5) . . . . ? C62B Ti2 C60B C64B -79.3(6) . . . . ? N2 Ti2 C60B C61B -105.3(6) . . . . ? Cl4 Ti2 C60B C61B 7.3(9) . . . . ? Cl3 Ti2 C60B C61B 149.0(6) . . . . ? C61A Ti2 C60B C61B 11.5(7) . . . . ? C64B Ti2 C60B C61B 114.1(8) . . . . ? C60A Ti2 C60B C61B -25(2) . . . . ? C64A Ti2 C60B C61B 129.9(11) . . . . ? C62A Ti2 C60B C61B 52.3(6) . . . . ? C63B Ti2 C60B C61B 74.8(7) . . . . ? C63A Ti2 C60B C61B 93.1(7) . . . . ? C62B Ti2 C60B C61B 34.8(6) . . . . ? N2 Ti2 C60B C65B 9.5(10) . . . . ? Cl4 Ti2 C60B C65B 122.0(8) . . . . ? Cl3 Ti2 C60B C65B -96.3(10) . . . . ? C61A Ti2 C60B C65B 126.2(14) . . . . ? C61B Ti2 C60B C65B 114.7(14) . . . . ? C64B Ti2 C60B C65B -131.2(15) . . . . ? C60A Ti2 C60B C65B 90(3) . . . . ? C64A Ti2 C60B C65B -115.4(15) . . . . ? C62A Ti2 C60B C65B 167.1(13) . . . . ? C63B Ti2 C60B C65B -170.5(13) . . . . ? C63A Ti2 C60B C65B -152.2(13) . . . . ? C62B Ti2 C60B C65B 149.5(13) . . . . ? C64B C60B C61B C62B -2.5(12) . . . . ? C65B C60B C61B C62B 172.7(9) . . . . ? Ti2 C60B C61B C62B -67.8(8) . . . . ? C64B C60B C61B C66B -179.2(11) . . . . ? C65B C60B C61B C66B -4.0(17) . . . . ? Ti2 C60B C61B C66B 115.5(12) . . . . ? C64B C60B C61B Ti2 65.3(7) . . . . ? C65B C60B C61B Ti2 -119.5(9) . . . . ? N2 Ti2 C61B C62B -162.9(6) . . . . ? Cl4 Ti2 C61B C62B -56.7(7) . . . . ? Cl3 Ti2 C61B C62B 67.1(10) . . . . ? C61A Ti2 C61B C62B -14(2) . . . . ? C60B Ti2 C61B C62B 118.0(9) . . . . ? C64B Ti2 C61B C62B 79.8(7) . . . . ? C60A Ti2 C61B C62B 128.6(11) . . . . ? C64A Ti2 C61B C62B 95.1(7) . . . . ? C62A Ti2 C61B C62B 17.2(5) . . . . ? C63B Ti2 C61B C62B 36.7(6) . . . . ? C63A Ti2 C61B C62B 54.8(6) . . . . ? N2 Ti2 C61B C60B 79.0(6) . . . . ? Cl4 Ti2 C61B C60B -174.8(6) . . . . ? Cl3 Ti2 C61B C60B -50.9(10) . . . . ? C61A Ti2 C61B C60B -132(3) . . . . ? C64B Ti2 C61B C60B -38.2(5) . . . . ? C60A Ti2 C61B C60B 10.6(8) . . . . ? C64A Ti2 C61B C60B -22.9(5) . . . . ? C62A Ti2 C61B C60B -100.8(7) . . . . ? C63B Ti2 C61B C60B -81.3(6) . . . . ? C63A Ti2 C61B C60B -63.2(6) . . . . ? C62B Ti2 C61B C60B -118.0(9) . . . . ? N2 Ti2 C61B C66B -49.0(10) . . . . ? Cl4 Ti2 C61B C66B 57.2(10) . . . . ? Cl3 Ti2 C61B C66B -179.0(6) . . . . ? C61A Ti2 C61B C66B 99(3) . . . . ? C60B Ti2 C61B C66B -128.1(14) . . . . ? C64B Ti2 C61B C66B -166.3(13) . . . . ? C60A Ti2 C61B C66B -117.5(14) . . . . ? C64A Ti2 C61B C66B -151.0(13) . . . . ? C62A Ti2 C61B C66B 131.1(13) . . . . ? C63B Ti2 C61B C66B 150.7(13) . . . . ? C63A Ti2 C61B C66B 168.7(12) . . . . ? C62B Ti2 C61B C66B 113.9(14) . . . . ? C60B C61B C62B C63B 2.2(12) . . . . ? C66B C61B C62B C63B 179.4(9) . . . . ? Ti2 C61B C62B C63B -62.8(7) . . . . ? C60B C61B C62B C67B -172.4(12) . . . . ? C66B C61B C62B C67B 4.8(19) . . . . ? Ti2 C61B C62B C67B 122.6(13) . . . . ? C60B C61B C62B Ti2 65.0(8) . . . . ? C66B C61B C62B Ti2 -117.8(9) . . . . ? N2 Ti2 C62B C61B 22.9(8) . . . . ? Cl4 Ti2 C62B C61B 123.5(7) . . . . ? Cl3 Ti2 C62B C61B -139.0(7) . . . . ? C61A Ti2 C62B C61B 6.8(10) . . . . ? C60B Ti2 C62B C61B -37.2(6) . . . . ? C64B Ti2 C62B C61B -78.7(7) . . . . ? C60A Ti2 C62B C61B -25.3(6) . . . . ? C64A Ti2 C62B C61B -64.5(6) . . . . ? C62A Ti2 C62B C61B -127.8(16) . . . . ? C63B Ti2 C62B C61B -116.8(8) . . . . ? C63A Ti2 C62B C61B -102.5(7) . . . . ? N2 Ti2 C62B C63B 139.7(6) . . . . ? Cl4 Ti2 C62B C63B -119.6(6) . . . . ? Cl3 Ti2 C62B C63B -22.2(7) . . . . ? C61A Ti2 C62B C63B 123.6(11) . . . . ? C61B Ti2 C62B C63B 116.8(8) . . . . ? C60B Ti2 C62B C63B 79.6(6) . . . . ? C64B Ti2 C62B C63B 38.1(5) . . . . ? C60A Ti2 C62B C63B 91.6(6) . . . . ? C64A Ti2 C62B C63B 52.3(5) . . . . ? C62A Ti2 C62B C63B -11.0(12) . . . . ? C63A Ti2 C62B C63B 14.3(5) . . . . ? N2 Ti2 C62B C67B -110.2(11) . . . . ? Cl4 Ti2 C62B C67B -9.6(11) . . . . ? Cl3 Ti2 C62B C67B 87.9(11) . . . . ? C61A Ti2 C62B C67B -126.3(18) . . . . ? C61B Ti2 C62B C67B -133.1(16) . . . . ? C60B Ti2 C62B C67B -170.3(15) . . . . ? C64B Ti2 C62B C67B 148.1(15) . . . . ? C60A Ti2 C62B C67B -158.4(15) . . . . ? C64A Ti2 C62B C67B 162.4(14) . . . . ? C62A Ti2 C62B C67B 99(2) . . . . ? C63B Ti2 C62B C67B 110.0(15) . . . . ? C63A Ti2 C62B C67B 124.4(15) . . . . ? C61B C62B C63B C64B -1.1(11) . . . . ? C67B C62B C63B C64B 174.7(9) . . . . ? Ti2 C62B C63B C64B -62.4(6) . . . . ? C61B C62B C63B C68B -179.0(11) . . . . ? C67B C62B C63B C68B -3.2(17) . . . . ? Ti2 C62B C63B C68B 119.7(12) . . . . ? C61B C62B C63B Ti2 61.4(7) . . . . ? C67B C62B C63B Ti2 -122.8(9) . . . . ? N2 Ti2 C63B C62B -78.6(11) . . . . ? Cl4 Ti2 C63B C62B 60.3(6) . . . . ? Cl3 Ti2 C63B C62B 161.5(6) . . . . ? C61A Ti2 C63B C62B -25.2(5) . . . . ? C61B Ti2 C63B C62B -36.0(5) . . . . ? C60B Ti2 C63B C62B -78.4(6) . . . . ? C64B Ti2 C63B C62B -116.6(8) . . . . ? C60A Ti2 C63B C62B -65.9(6) . . . . ? C64A Ti2 C63B C62B -105.7(7) . . . . ? C62A Ti2 C63B C62B 8.7(10) . . . . ? C63A Ti2 C63B C62B -139.6(14) . . . . ? N2 Ti2 C63B C64B 38.1(12) . . . . ? Cl4 Ti2 C63B C64B 176.9(6) . . . . ? Cl3 Ti2 C63B C64B -81.8(6) . . . . ? C61A Ti2 C63B C64B 91.5(6) . . . . ? C61B Ti2 C63B C64B 80.6(6) . . . . ? C60B Ti2 C63B C64B 38.2(6) . . . . ? C60A Ti2 C63B C64B 50.7(6) . . . . ? C64A Ti2 C63B C64B 10.9(6) . . . . ? C62A Ti2 C63B C64B 125.3(12) . . . . ? C63A Ti2 C63B C64B -23.0(11) . . . . ? C62B Ti2 C63B C64B 116.6(8) . . . . ? N2 Ti2 C63B C68B 147.8(7) . . . . ? Cl4 Ti2 C63B C68B -73.4(10) . . . . ? Cl3 Ti2 C63B C68B 27.9(10) . . . . ? C61A Ti2 C63B C68B -158.8(14) . . . . ? C61B Ti2 C63B C68B -169.7(13) . . . . ? C60B Ti2 C63B C68B 147.9(13) . . . . ? C64B Ti2 C63B C68B 109.7(14) . . . . ? C60A Ti2 C63B C68B 160.4(13) . . . . ? C64A Ti2 C63B C68B 120.6(14) . . . . ? C62A Ti2 C63B C68B -125.0(16) . . . . ? C63A Ti2 C63B C68B 86.7(19) . . . . ? C62B Ti2 C63B C68B -133.7(14) . . . . ? C61B C60B C64B C63B 1.7(10) . . . . ? C65B C60B C64B C63B -172.6(11) . . . . ? Ti2 C60B C64B C63B 66.5(6) . . . . ? C61B C60B C64B C69B 176.3(10) . . . . ? C65B C60B C64B C69B 2.0(17) . . . . ? Ti2 C60B C64B C69B -118.9(10) . . . . ? C61B C60B C64B Ti2 -64.8(7) . . . . ? C65B C60B C64B Ti2 120.9(12) . . . . ? C62B C63B C64B C60B -0.4(10) . . . . ? C68B C63B C64B C60B 177.9(9) . . . . ? Ti2 C63B C64B C60B -65.4(6) . . . . ? C62B C63B C64B C69B -174.2(11) . . . . ? C68B C63B C64B C69B 4.1(16) . . . . ? Ti2 C63B C64B C69B 120.8(12) . . . . ? C62B C63B C64B Ti2 65.0(7) . . . . ? C68B C63B C64B Ti2 -116.7(8) . . . . ? N2 Ti2 C64B C60B -46.3(7) . . . . ? Cl4 Ti2 C64B C60B 109.4(7) . . . . ? Cl3 Ti2 C64B C60B -148.9(7) . . . . ? C61A Ti2 C64B C60B 51.0(6) . . . . ? C61B Ti2 C64B C60B 38.6(6) . . . . ? C60A Ti2 C64B C60B 10.5(6) . . . . ? C64A Ti2 C64B C60B -29.1(16) . . . . ? C62A Ti2 C64B C60B 92.9(7) . . . . ? C63B Ti2 C64B C60B 113.6(8) . . . . ? C63A Ti2 C64B C60B 130.8(12) . . . . ? C62B Ti2 C64B C60B 77.9(7) . . . . ? N2 Ti2 C64B C63B -159.9(6) . . . . ? Cl4 Ti2 C64B C63B -4.3(8) . . . . ? Cl3 Ti2 C64B C63B 97.4(7) . . . . ? C61A Ti2 C64B C63B -62.7(6) . . . . ? C61B Ti2 C64B C63B -75.0(6) . . . . ? C60B Ti2 C64B C63B -113.6(8) . . . . ? C60A Ti2 C64B C63B -103.1(7) . . . . ? C64A Ti2 C64B C63B -143(2) . . . . ? C62A Ti2 C64B C63B -20.8(5) . . . . ? C63A Ti2 C64B C63B 17.2(8) . . . . ? C62B Ti2 C64B C63B -35.8(5) . . . . ? N2 Ti2 C64B C69B 69.6(11) . . . . ? Cl4 Ti2 C64B C69B -134.7(9) . . . . ? Cl3 Ti2 C64B C69B -33.0(10) . . . . ? C61A Ti2 C64B C69B 166.9(13) . . . . ? C61B Ti2 C64B C69B 154.5(13) . . . . ? C60B Ti2 C64B C69B 115.9(15) . . . . ? C60A Ti2 C64B C69B 126.4(14) . . . . ? C64A Ti2 C64B C69B 87(2) . . . . ? C62A Ti2 C64B C69B -151.2(14) . . . . ? C63B Ti2 C64B C69B -130.5(15) . . . . ? C63A Ti2 C64B C69B -113.3(15) . . . . ? C62B Ti2 C64B C69B -166.2(13) . . . . ? C3S O1S C1S C2S 178.3(4) . . . . ? C1S O1S C3S C4S -174.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 26.43 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 0.749 _refine_diff_density_min -0.413 _refine_diff_density_rms 0.074 #===END #cif File for Compound 8 data_rgc9806 _database_code_CSD 156269 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C25 H44 Cl4 N2 P2 Ti2' _chemical_formula_weight 672.16 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' .2955 .4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' .3639 .7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' .2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2280(6) _cell_length_b 14.4238(11) _cell_length_c 29.3043(13) _cell_angle_alpha 77.264(5) _cell_angle_beta 87.215(5) _cell_angle_gamma 80.334(5) _cell_volume 3343.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 40 _cell_measurement_theta_min 27.01 _cell_measurement_theta_max 28.92 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.335 _exptl_crystal_density_method ? _exptl_crystal_F_000 1400 _exptl_absorpt_coefficient_mu 8.032 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min .0397 _exptl_absorpt_correction_T_max .3060 _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuKa _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 297 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9549 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0327 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 57.49 _reflns_number_total 8832 _reflns_number_observed 7138 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[s^2^(Fo^2^)+( 0.1412P)^2^+4.2434P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8832 _refine_ls_number_parameters 651 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0881 _refine_ls_R_factor_obs 0.0749 _refine_ls_wR_factor_all 0.2179 _refine_ls_wR_factor_obs 0.2018 _refine_ls_goodness_of_fit_all 1.037 _refine_ls_goodness_of_fit_obs 1.075 _refine_ls_restrained_S_all 1.037 _refine_ls_restrained_S_obs 1.075 _refine_ls_shift/esd_max -0.005 _refine_ls_shift/esd_mean 0.000 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ti1A Ti 0.04469(13) 0.24423(8) -0.08636(4) 0.0516(3) Uani 1 d . . Ti2A Ti 0.40409(14) 0.25017(8) -0.30945(4) 0.0543(3) Uani 1 d . . Cl1A Cl -0.1629(2) 0.15333(15) -0.08269(6) 0.0778(5) Uani 1 d . . Cl2A Cl -0.0442(3) 0.37395(13) -0.14547(6) 0.0872(6) Uani 1 d . . Cl3A Cl 0.6710(2) 0.21472(14) -0.33518(7) 0.0798(5) Uani 1 d . . Cl4A Cl 0.3135(3) 0.10852(14) -0.31243(7) 0.0820(5) Uani 1 d . . P1A P 0.3063(2) 0.09948(12) -0.13828(5) 0.0561(4) Uani 1 d . . P2A P 0.5225(2) 0.23532(12) -0.20178(6) 0.0590(4) Uani 1 d . . N1A N 0.2080(7) 0.1787(4) -0.1134(2) 0.0636(14) Uani 1 d . . N2A N 0.4282(7) 0.2425(4) -0.2481(2) 0.0594(13) Uani 1 d . . C1A C 0.5063(8) 0.1250(5) -0.1597(2) 0.062(2) Uani 1 d . . H1A H 0.5591(8) 0.0715(5) -0.1737(2) 0.074 Uiso 1 calc R . H1B H 0.5720(8) 0.1241(5) -0.1326(2) 0.074 Uiso 1 calc R . C2A C 0.3468(12) -0.0162(6) -0.0996(3) 0.096(3) Uani 1 d . . H2A H 0.4065(12) -0.0115(6) -0.0726(3) 0.116 Uiso 1 calc R . H2B H 0.4126(12) -0.0616(6) -0.1158(3) 0.116 Uiso 1 calc R . H2C H 0.2434(12) -0.0383(6) -0.0892(3) 0.116 Uiso 1 calc R . C3A C 0.1973(10) 0.0842(6) -0.1863(3) 0.082(2) Uani 1 d . . H3A H 0.1724(10) 0.1454(6) -0.2084(3) 0.099 Uiso 1 calc R . H3B H 0.0954(10) 0.0610(6) -0.1751(3) 0.099 Uiso 1 calc R . H3C H 0.2646(10) 0.0377(6) -0.2016(3) 0.099 Uiso 1 calc R . C4A C 0.4570(11) 0.3305(5) -0.1717(3) 0.076(2) Uani 1 d . . H4A H 0.3394(11) 0.3354(5) -0.1653(3) 0.092 Uiso 1 calc R . H4B H 0.4805(11) 0.3907(5) -0.1909(3) 0.092 Uiso 1 calc R . H4C H 0.5155(11) 0.3169(5) -0.1424(3) 0.092 Uiso 1 calc R . C5A C 0.7394(9) 0.2336(6) -0.2113(3) 0.081(2) Uani 1 d . . H5A H 0.7834(9) 0.1831(6) -0.2277(3) 0.097 Uiso 1 calc R . H5B H 0.7937(9) 0.2215(6) -0.1814(3) 0.097 Uiso 1 calc R . H5C H 0.7587(9) 0.2954(6) -0.2300(3) 0.097 Uiso 1 calc R . C10A C 0.2213(9) 0.2458(7) -0.0268(3) 0.079(2) Uani 1 d . . C11A C 0.0998(10) 0.1978(5) -0.0058(2) 0.069(2) Uani 1 d . . C12A C -0.0478(9) 0.2619(6) -0.0082(2) 0.071(2) Uani 1 d . . C13A C -0.0142(13) 0.3508(6) -0.0329(3) 0.087(3) Uani 1 d . . C14A C 0.1538(14) 0.3405(7) -0.0448(2) 0.090(3) Uani 1 d . . C15A C 0.4024(11) 0.2012(12) -0.0284(4) 0.163(7) Uani 1 d . . H15A H 0.4432(34) 0.1777(63) 0.0032(4) 0.196 Uiso 1 calc R . H15B H 0.4654(21) 0.2495(21) -0.0452(29) 0.196 Uiso 1 calc R . H15C H 0.4138(17) 0.1482(44) -0.0443(30) 0.196 Uiso 1 calc R . C16A C 0.1178(19) 0.0931(7) 0.0198(3) 0.143(5) Uani 1 d . . H16A H 0.0214(48) 0.0667(19) 0.0143(25) 0.171 Uiso 1 calc R . H16B H 0.1278(111) 0.0886(9) 0.0531(5) 0.171 Uiso 1 calc R . H16C H 0.2155(58) 0.0569(14) 0.0084(22) 0.171 Uiso 1 calc R . C17A C -0.2090(12) 0.2401(11) 0.0140(3) 0.143(5) Uani 1 d . . H17A H -0.2085(41) 0.2415(61) 0.0469(7) 0.171 Uiso 1 calc R . H17B H -0.2249(47) 0.1768(25) 0.0107(25) 0.171 Uiso 1 calc R . H17C H -0.2981(16) 0.2881(33) -0.0013(19) 0.171 Uiso 1 calc R . C18A C -0.1394(24) 0.4427(10) -0.0430(4) 0.214(10) Uani 1 d . . H18A H -0.0987(74) 0.4890(35) -0.0683(34) 0.257 Uiso 1 calc R . H18B H -0.1567(136) 0.4693(57) -0.0152(16) 0.257 Uiso 1 calc R . H18C H -0.2429(51) 0.4284(18) -0.0520(47) 0.257 Uiso 1 calc R . C19A C 0.2409(23) 0.4219(10) -0.0698(4) 0.204(9) Uani 1 d . . H19A H 0.2318(139) 0.4705(45) -0.0513(22) 0.245 Uiso 1 calc R . H19B H 0.1906(101) 0.4502(60) -0.1000(20) 0.245 Uiso 1 calc R . H19C H 0.3563(38) 0.3972(20) -0.0743(39) 0.245 Uiso 1 calc R . C20A C 0.2832(14) 0.4108(6) -0.3186(3) 0.095(3) Uani 1 d . . C21A C 0.1619(10) 0.3609(7) -0.3237(3) 0.086(2) Uani 1 d . . C22A C 0.1891(11) 0.3281(6) -0.3640(3) 0.089(2) Uani 1 d . . C23A C 0.3281(12) 0.3519(6) -0.3845(3) 0.088(3) Uani 1 d . . C24A C 0.3951(10) 0.4054(6) -0.3567(5) 0.111(4) Uani 1 d . . C25A C 0.2922(27) 0.4675(9) -0.2816(6) 0.259(13) Uani 1 d . . H25A H 0.4032(56) 0.4541(99) -0.2694(44) 0.310 Uiso 1 calc R . H25B H 0.2153(155) 0.4491(92) -0.2564(30) 0.310 Uiso 1 calc R . H25C H 0.2639(220) 0.5357(10) -0.2951(16) 0.310 Uiso 1 calc R . C26A C 0.0175(15) 0.3511(12) -0.2907(5) 0.191(8) Uani 1 d . . H26A H -0.0069(88) 0.2861(28) -0.2855(31) 0.229 Uiso 1 calc R . H26B H -0.0777(40) 0.3965(60) -0.3041(19) 0.229 Uiso 1 calc R . H26C H 0.0439(54) 0.3645(78) -0.2611(15) 0.229 Uiso 1 calc R . C27A C 0.0733(21) 0.2755(11) -0.3841(6) 0.204(9) Uani 1 d . . H27A H 0.0012(102) 0.2481(76) -0.3595(12) 0.245 Uiso 1 calc R . H27B H 0.1375(20) 0.2244(59) -0.3971(38) 0.245 Uiso 1 calc R . H27C H 0.0075(114) 0.3205(22) -0.4085(32) 0.245 Uiso 1 calc R . C28A C 0.4034(21) 0.3290(11) -0.4297(4) 0.210(10) Uani 1 d . . H28A H 0.4941(109) 0.2758(66) -0.4227(4) 0.252 Uiso 1 calc R . H28B H 0.4439(146) 0.3852(35) -0.4482(21) 0.252 Uiso 1 calc R . H28C H 0.3204(50) 0.3114(91) -0.4472(22) 0.252 Uiso 1 calc R . C29A C 0.5435(16) 0.4521(10) -0.3682(9) 0.298(16) Uani 1 d . . H29A H 0.5986(139) 0.4512(130) -0.3395(9) 0.357 Uiso 1 calc R . H29B H 0.5113(31) 0.5182(47) -0.3848(66) 0.357 Uiso 1 calc R . H29C H 0.6180(116) 0.4174(89) -0.3876(57) 0.357 Uiso 1 calc R . Ti1B Ti 0.0155(2) 0.23218(10) 0.42070(4) 0.0726(4) Uani 1 d . . Ti2B Ti 0.28503(13) 0.21374(8) 0.19306(4) 0.0536(3) Uani 1 d . . Cl1B Cl -0.2073(4) 0.1555(5) 0.42709(14) 0.222(3) Uani 1 d . . Cl2B Cl -0.0481(10) 0.3551(3) 0.35885(13) 0.290(4) Uani 1 d . . Cl3B Cl 0.5655(2) 0.17587(15) 0.20618(7) 0.0829(5) Uani 1 d . . Cl4B Cl 0.2483(3) 0.10108(13) 0.15080(6) 0.0797(5) Uani 1 d . . P1B P 0.3096(2) 0.10232(13) 0.36895(6) 0.0582(4) Uani 1 d . . P2B P 0.1005(2) 0.09498(13) 0.28396(6) 0.0627(4) Uani 1 d . . N1B N 0.1671(7) 0.1574(5) 0.3954(2) 0.072(2) Uani 1 d . . N2B N 0.1910(6) 0.1686(4) 0.2481(2) 0.0549(12) Uani 1 d . . C1B C 0.2308(9) 0.0342(5) 0.3331(2) 0.066(2) Uani 1 d . . H1C H 0.1688(9) -0.0111(5) 0.3537(2) 0.080 Uiso 1 calc R . H1D H 0.3257(9) -0.0043(5) 0.3209(2) 0.080 Uiso 1 calc R . C2B C 0.4479(11) 0.0118(7) 0.4070(3) 0.094(3) Uani 1 d . . H2D H 0.3852(11) -0.0319(7) 0.4277(3) 0.113 Uiso 1 calc R . H2E H 0.5086(11) 0.0423(7) 0.4255(3) 0.113 Uiso 1 calc R . H2F H 0.5246(11) -0.0239(7) 0.3884(3) 0.113 Uiso 1 calc R . C3B C 0.4363(10) 0.1773(6) 0.3332(3) 0.080(2) Uani 1 d . . H3D H 0.3681(10) 0.2281(6) 0.3116(3) 0.097 Uiso 1 calc R . H3E H 0.5131(10) 0.1394(6) 0.3156(3) 0.097 Uiso 1 calc R . H3F H 0.4971(10) 0.2056(6) 0.3526(3) 0.097 Uiso 1 calc R . C4B C -0.0922(9) 0.1457(7) 0.3062(3) 0.089(2) Uani 1 d . . H4D H -0.0763(9) 0.1984(7) 0.3203(3) 0.106 Uiso 1 calc R . H4E H -0.1350(9) 0.0967(7) 0.3296(3) 0.106 Uiso 1 calc R . H4F H -0.1700(9) 0.1696(7) 0.2808(3) 0.106 Uiso 1 calc R . C5B C 0.0573(12) -0.0010(6) 0.2590(3) 0.100(3) Uani 1 d . . H5D H 0.1582(12) -0.0315(6) 0.2462(3) 0.120 Uiso 1 calc R . H5E H -0.0224(12) 0.0247(6) 0.2342(3) 0.120 Uiso 1 calc R . H5F H 0.0126(12) -0.0482(6) 0.2830(3) 0.120 Uiso 1 calc R . C10B C 0.1933(11) 0.2882(9) 0.4638(3) 0.098(3) Uani 1 d . . C11B C 0.1478(17) 0.2048(8) 0.4913(3) 0.123(5) Uani 1 d . . C12B C -0.0351(13) 0.2311(7) 0.5024(3) 0.089(2) Uani 1 d . . C13B C -0.0709(10) 0.3257(6) 0.4795(3) 0.078(2) Uani 1 d . . C14B C 0.0650(13) 0.3576(8) 0.4571(3) 0.099(3) Uani 1 d . . C15B C 0.3691(15) 0.2945(18) 0.4470(6) 0.259(13) Uani 1 d . . H15D H 0.3720(34) 0.3123(123) 0.4131(7) 0.310 Uiso 1 calc R . H15E H 0.4379(44) 0.2325(37) 0.4575(50) 0.310 Uiso 1 calc R . H15F H 0.4098(74) 0.3428(88) 0.4598(50) 0.310 Uiso 1 calc R . C16B C 0.2452(29) 0.1100(12) 0.5105(5) 0.293(16) Uani 1 d . . H16D H 0.1746(60) 0.0691(49) 0.5297(59) 0.351 Uiso 1 calc R . H16E H 0.3335(156) 0.1179(18) 0.5294(60) 0.351 Uiso 1 calc R . H16F H 0.2918(218) 0.0806(68) 0.4850(5) 0.351 Uiso 1 calc R . C17B C -0.1480(22) 0.1741(10) 0.5315(4) 0.185(8) Uani 1 d . . H17D H -0.1808(111) 0.2009(49) 0.5588(21) 0.221 Uiso 1 calc R . H17E H -0.0931(49) 0.1081(21) 0.5414(32) 0.221 Uiso 1 calc R . H17F H -0.2448(64) 0.1755(66) 0.5136(13) 0.221 Uiso 1 calc R . C18B C -0.2391(14) 0.3877(9) 0.4796(4) 0.131(4) Uani 1 d . . H18D H -0.2461(37) 0.4212(44) 0.5051(17) 0.158 Uiso 1 calc R . H18E H -0.3240(15) 0.3473(11) 0.4836(27) 0.158 Uiso 1 calc R . H18F H -0.2546(40) 0.4344(36) 0.4501(12) 0.158 Uiso 1 calc R . C19B C 0.0708(22) 0.4622(10) 0.4314(5) 0.189(7) Uani 1 d . . H19D H -0.0332(53) 0.4896(28) 0.4159(34) 0.226 Uiso 1 calc R . H19E H 0.1596(90) 0.4633(13) 0.4084(28) 0.226 Uiso 1 calc R . H19F H 0.0898(145) 0.4996(22) 0.4538(7) 0.226 Uiso 1 calc R . C20B C 0.0862(8) 0.3528(4) 0.1820(2) 0.059(2) Uani 1 d . . C21B C 0.1041(8) 0.3233(5) 0.1388(2) 0.062(2) Uani 1 d . . C22B C 0.2618(9) 0.3334(5) 0.1210(2) 0.066(2) Uani 1 d . . C23B C 0.3440(9) 0.3700(5) 0.1527(3) 0.070(2) Uani 1 d . . C24B C 0.2361(9) 0.3788(5) 0.1914(2) 0.064(2) Uani 1 d . . C25B C -0.0682(10) 0.3613(6) 0.2116(3) 0.087(2) Uani 1 d . . H25D H -0.1362(32) 0.4233(17) 0.2002(12) 0.104 Uiso 1 calc R . H25E H -0.0390(10) 0.3560(38) 0.2438(4) 0.104 Uiso 1 calc R . H25F H -0.1291(34) 0.3102(23) 0.2098(15) 0.104 Uiso 1 calc R . C26B C -0.0303(10) 0.2927(6) 0.1153(3) 0.094(3) Uani 1 d . . H26D H -0.0997(43) 0.3493(7) 0.0979(16) 0.113 Uiso 1 calc R . H26E H -0.0963(42) 0.2566(34) 0.1388(4) 0.113 Uiso 1 calc R . H26F H 0.0186(11) 0.2525(34) 0.0941(15) 0.113 Uiso 1 calc R . C27B C 0.3302(14) 0.3119(7) 0.0749(3) 0.105(3) Uani 1 d . . H27D H 0.4494(15) 0.3063(44) 0.0746(9) 0.126 Uiso 1 calc R . H27E H 0.2851(62) 0.3638(23) 0.0494(3) 0.126 Uiso 1 calc R . H27F H 0.3001(66) 0.2519(25) 0.0711(10) 0.126 Uiso 1 calc R . C28B C 0.5105(11) 0.4003(7) 0.1461(4) 0.107(3) Uani 1 d . . H28D H 0.4981(12) 0.4691(10) 0.1333(21) 0.128 Uiso 1 calc R . H28E H 0.5762(28) 0.3661(34) 0.1248(17) 0.128 Uiso 1 calc R . H28F H 0.5651(32) 0.3854(41) 0.1761(5) 0.128 Uiso 1 calc R . C29B C 0.2723(13) 0.4167(6) 0.2329(3) 0.098(3) Uani 1 d . . H29D H 0.1998(49) 0.3950(35) 0.2588(7) 0.118 Uiso 1 calc R . H29E H 0.2544(71) 0.4866(6) 0.2249(7) 0.118 Uiso 1 calc R . H29F H 0.3861(23) 0.3931(35) 0.2420(13) 0.118 Uiso 1 calc R . 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 Ti1A 0.0532(6) 0.0594(6) 0.0446(6) -0.0130(5) 0.0007(5) -0.0136(5) Ti2A 0.0533(6) 0.0623(7) 0.0526(6) -0.0162(5) 0.0063(5) -0.0212(5) Cl1A 0.0764(11) 0.1028(13) 0.0648(10) -0.0181(9) -0.0063(8) -0.0430(10) Cl2A 0.125(2) 0.0692(11) 0.0624(10) -0.0052(8) -0.0203(11) -0.0087(10) Cl3A 0.0608(10) 0.0857(12) 0.0924(13) -0.0216(10) 0.0175(9) -0.0130(8) Cl4A 0.0982(14) 0.0822(12) 0.0808(12) -0.0282(9) 0.0118(10) -0.0469(10) P1A 0.0566(9) 0.0620(9) 0.0522(9) -0.0152(7) 0.0081(7) -0.0150(7) P2A 0.0605(10) 0.0717(10) 0.0518(9) -0.0179(7) 0.0063(7) -0.0262(8) N1A 0.064(3) 0.073(3) 0.059(3) -0.024(3) 0.010(3) -0.017(3) N2A 0.061(3) 0.062(3) 0.058(3) -0.013(2) 0.000(2) -0.018(2) C1A 0.056(4) 0.071(4) 0.056(4) -0.012(3) 0.000(3) -0.006(3) C2A 0.097(6) 0.078(5) 0.101(6) -0.001(4) 0.028(5) -0.010(4) C3A 0.073(5) 0.105(6) 0.086(5) -0.044(5) 0.019(4) -0.037(4) C4A 0.096(6) 0.075(4) 0.067(4) -0.021(4) 0.009(4) -0.033(4) C5A 0.062(4) 0.123(6) 0.071(5) -0.031(4) 0.009(4) -0.040(4) C10A 0.052(4) 0.137(8) 0.064(4) -0.055(5) -0.002(3) -0.015(4) C11A 0.095(6) 0.072(4) 0.046(3) -0.015(3) -0.010(4) -0.022(4) C12A 0.058(4) 0.120(6) 0.048(4) -0.035(4) 0.005(3) -0.029(4) C13A 0.130(8) 0.077(5) 0.050(4) -0.030(4) -0.014(5) 0.015(5) C14A 0.142(8) 0.108(7) 0.050(4) -0.035(4) 0.026(5) -0.087(6) C15A 0.057(5) 0.341(20) 0.123(9) -0.139(12) -0.008(5) -0.002(8) C16A 0.266(16) 0.085(6) 0.076(6) -0.003(5) -0.056(8) -0.029(8) C17A 0.086(7) 0.287(17) 0.091(7) -0.079(9) 0.025(5) -0.089(9) C18A 0.324(23) 0.170(12) 0.123(10) -0.088(9) -0.083(12) 0.132(14) C19A 0.385(24) 0.226(14) 0.082(7) -0.067(8) 0.071(10) -0.253(17) C20A 0.122(8) 0.083(5) 0.081(6) -0.036(4) -0.039(6) 0.019(5) C21A 0.062(5) 0.103(6) 0.076(5) 0.001(4) 0.016(4) 0.003(4) C22A 0.085(6) 0.092(6) 0.087(6) -0.012(5) -0.015(5) -0.014(4) C23A 0.103(7) 0.093(6) 0.054(4) -0.006(4) 0.018(4) 0.005(5) C24A 0.059(5) 0.069(5) 0.180(11) 0.043(6) -0.014(6) -0.029(4) C25A 0.444(31) 0.111(9) 0.224(16) -0.105(10) -0.229(20) 0.101(13) C26A 0.096(8) 0.242(17) 0.169(13) 0.035(12) 0.058(9) 0.032(10) C27A 0.207(16) 0.165(12) 0.252(19) -0.012(12) -0.155(15) -0.060(11) C28A 0.268(20) 0.217(15) 0.068(6) 0.008(8) 0.049(9) 0.108(14) C29A 0.094(9) 0.135(11) 0.578(41) 0.144(18) -0.037(16) -0.056(8) Ti1B 0.0606(8) 0.0984(10) 0.0622(8) -0.0325(7) -0.0059(6) -0.0004(7) Ti2B 0.0483(6) 0.0626(7) 0.0513(6) -0.0175(5) 0.0004(5) -0.0064(5) Cl1B 0.112(2) 0.483(8) 0.169(3) -0.209(4) 0.063(2) -0.160(4) Cl2B 0.590(11) 0.119(2) 0.124(3) -0.051(2) -0.163(5) 0.123(4) Cl3B 0.0522(9) 0.1029(13) 0.0824(12) -0.0057(10) -0.0022(8) 0.0006(9) Cl4B 0.1044(14) 0.0712(10) 0.0677(10) -0.0306(8) -0.0045(10) -0.0045(9) P1B 0.0473(9) 0.0775(11) 0.0510(9) -0.0146(8) 0.0006(7) -0.0128(7) P2B 0.0585(10) 0.0844(11) 0.0557(9) -0.0244(8) 0.0045(8) -0.0302(8) N1B 0.058(3) 0.099(4) 0.068(4) -0.033(3) -0.003(3) -0.018(3) N2B 0.047(3) 0.070(3) 0.052(3) -0.020(2) -0.001(2) -0.013(2) C1B 0.067(4) 0.070(4) 0.064(4) -0.014(3) 0.010(3) -0.019(3) C2B 0.089(6) 0.105(6) 0.081(5) -0.017(5) -0.015(5) 0.004(5) C3B 0.070(5) 0.118(6) 0.065(4) -0.024(4) -0.001(4) -0.041(4) C4B 0.055(4) 0.146(8) 0.066(4) -0.018(5) 0.000(4) -0.028(5) C5B 0.127(8) 0.114(7) 0.082(5) -0.031(5) 0.002(5) -0.072(6) C10B 0.071(6) 0.155(9) 0.077(6) -0.043(6) -0.005(4) -0.022(6) C11B 0.179(12) 0.109(7) 0.075(6) -0.050(6) -0.075(7) 0.051(8) C12B 0.117(7) 0.104(6) 0.057(4) -0.021(4) -0.005(4) -0.042(6) C13B 0.073(5) 0.099(6) 0.074(5) -0.040(4) 0.014(4) -0.021(4) C14B 0.098(7) 0.129(8) 0.084(6) -0.031(5) 0.007(5) -0.049(6) C15B 0.084(8) 0.569(40) 0.223(17) -0.257(24) 0.051(9) -0.121(15) C16B 0.463(33) 0.218(16) 0.171(14) -0.124(13) -0.225(19) 0.193(20) C17B 0.320(22) 0.197(14) 0.074(7) -0.016(8) 0.022(10) -0.173(15) C18B 0.116(9) 0.164(10) 0.134(9) -0.084(8) 0.009(7) -0.015(8) C19B 0.258(20) 0.181(13) 0.144(12) 0.008(10) -0.012(12) -0.139(14) C20B 0.056(4) 0.054(3) 0.068(4) -0.018(3) -0.002(3) -0.004(3) C21B 0.061(4) 0.065(4) 0.060(4) -0.018(3) -0.012(3) -0.003(3) C22B 0.074(5) 0.063(4) 0.052(4) -0.007(3) 0.002(3) -0.001(3) C23B 0.058(4) 0.066(4) 0.080(5) -0.001(3) -0.001(4) -0.014(3) C24B 0.067(4) 0.064(4) 0.062(4) -0.017(3) -0.012(3) -0.006(3) C25B 0.074(5) 0.088(5) 0.094(6) -0.027(4) 0.018(4) 0.005(4) C26B 0.079(5) 0.094(6) 0.118(7) -0.046(5) -0.041(5) 0.005(4) C27B 0.132(8) 0.096(6) 0.070(5) -0.011(4) 0.020(5) 0.014(6) C28B 0.072(5) 0.093(6) 0.150(9) -0.006(6) 0.010(6) -0.027(5) C29B 0.136(8) 0.074(5) 0.093(6) -0.031(4) -0.043(6) -0.011(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1A N1A 1.769(5) . ? Ti1A Cl2A 2.296(2) . ? Ti1A Cl1A 2.306(2) . ? Ti1A C10A 2.330(7) . ? Ti1A C14A 2.343(7) . ? Ti1A C11A 2.353(6) . ? Ti1A C13A 2.405(7) . ? Ti1A C12A 2.432(6) . ? Ti2A N2A 1.796(5) . ? Ti2A Cl3A 2.299(2) . ? Ti2A Cl4A 2.309(2) . ? Ti2A C20A 2.325(8) . ? Ti2A C21A 2.327(8) . ? Ti2A C24A 2.350(7) . ? Ti2A C22A 2.402(8) . ? Ti2A C23A 2.404(8) . ? P1A N1A 1.578(5) . ? P1A C3A 1.778(8) . ? P1A C2A 1.788(8) . ? P1A C1A 1.800(7) . ? P2A N2A 1.571(5) . ? P2A C4A 1.787(7) . ? P2A C5A 1.790(7) . ? P2A C1A 1.805(7) . ? C10A C11A 1.357(11) . ? C10A C14A 1.382(13) . ? C10A C15A 1.523(12) . ? C11A C12A 1.392(11) . ? C11A C16A 1.517(11) . ? C12A C13A 1.393(12) . ? C12A C17A 1.498(11) . ? C13A C14A 1.400(13) . ? C13A C18A 1.517(13) . ? C14A C19A 1.511(11) . ? C20A C21A 1.356(13) . ? C20A C24A 1.419(14) . ? C20A C25A 1.507(13) . ? C21A C22A 1.361(13) . ? C21A C26A 1.501(13) . ? C22A C23A 1.326(12) . ? C22A C27A 1.525(14) . ? C23A C24A 1.424(14) . ? C23A C28A 1.515(12) . ? C24A C29A 1.481(13) . ? Ti1B N1B 1.755(6) . ? Ti1B Cl2B 2.251(4) . ? Ti1B Cl1B 2.275(3) . ? Ti1B C11B 2.310(7) . ? Ti1B C10B 2.327(9) . ? Ti1B C14B 2.391(10) . ? Ti1B C12B 2.406(8) . ? Ti1B C13B 2.425(7) . ? Ti2B N2B 1.791(5) . ? Ti2B Cl3B 2.311(2) . ? Ti2B Cl4B 2.314(2) . ? Ti2B C24B 2.337(7) . ? Ti2B C20B 2.339(6) . ? Ti2B C21B 2.360(6) . ? Ti2B C22B 2.408(6) . ? Ti2B C23B 2.419(7) . ? P1B N1B 1.574(6) . ? P1B C3B 1.769(8) . ? P1B C2B 1.796(8) . ? P1B C1B 1.796(7) . ? P2B N2B 1.576(5) . ? P2B C4B 1.788(8) . ? P2B C5B 1.794(8) . ? P2B C1B 1.807(7) . ? C10B C14B 1.317(14) . ? C10B C11B 1.39(2) . ? C10B C15B 1.515(15) . ? C11B C16B 1.470(14) . ? C11B C12B 1.53(2) . ? C12B C13B 1.370(12) . ? C12B C17B 1.462(14) . ? C13B C14B 1.365(12) . ? C13B C18B 1.517(13) . ? C14B C19B 1.54(2) . ? C20B C24B 1.403(9) . ? C20B C21B 1.416(9) . ? C20B C25B 1.506(10) . ? C21B C22B 1.395(10) . ? C21B C26B 1.504(10) . ? C22B C23B 1.412(10) . ? C22B C27B 1.513(10) . ? C23B C24B 1.421(10) . ? C23B C28B 1.498(11) . ? C24B C29B 1.501(10) . ? 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 _geom_angle_publ_flag N1A Ti1A Cl2A 102.7(2) . . ? N1A Ti1A Cl1A 102.6(2) . . ? Cl2A Ti1A Cl1A 101.78(9) . . ? N1A Ti1A C10A 89.8(3) . . ? Cl2A Ti1A C10A 124.9(3) . . ? Cl1A Ti1A C10A 127.8(2) . . ? N1A Ti1A C14A 109.1(3) . . ? Cl2A Ti1A C14A 92.2(3) . . ? Cl1A Ti1A C14A 141.6(2) . . ? C10A Ti1A C14A 34.4(3) . . ? N1A Ti1A C11A 105.2(3) . . ? Cl2A Ti1A C11A 143.5(2) . . ? Cl1A Ti1A C11A 94.7(2) . . ? C10A Ti1A C11A 33.7(3) . . ? C14A Ti1A C11A 56.6(3) . . ? N1A Ti1A C13A 142.9(3) . . ? Cl2A Ti1A C13A 87.7(2) . . ? Cl1A Ti1A C13A 110.1(3) . . ? C10A Ti1A C13A 56.4(3) . . ? C14A Ti1A C13A 34.3(3) . . ? C11A Ti1A C13A 56.0(2) . . ? N1A Ti1A C12A 139.0(3) . . ? Cl2A Ti1A C12A 115.2(2) . . ? Cl1A Ti1A C12A 85.3(2) . . ? C10A Ti1A C12A 56.1(2) . . ? C14A Ti1A C12A 56.5(3) . . ? C11A Ti1A C12A 33.8(3) . . ? C13A Ti1A C12A 33.5(3) . . ? N2A Ti2A Cl3A 102.9(2) . . ? N2A Ti2A Cl4A 104.1(2) . . ? Cl3A Ti2A Cl4A 99.20(8) . . ? N2A Ti2A C20A 90.1(3) . . ? Cl3A Ti2A C20A 118.8(3) . . ? Cl4A Ti2A C20A 135.4(3) . . ? N2A Ti2A C21A 100.6(3) . . ? Cl3A Ti2A C21A 143.6(2) . . ? Cl4A Ti2A C21A 101.6(3) . . ? C20A Ti2A C21A 33.9(3) . . ? N2A Ti2A C24A 114.8(4) . . ? Cl3A Ti2A C24A 87.8(3) . . ? Cl4A Ti2A C24A 137.8(3) . . ? C20A Ti2A C24A 35.3(4) . . ? C21A Ti2A C24A 57.0(3) . . ? N2A Ti2A C22A 133.5(3) . . ? Cl3A Ti2A C22A 120.5(3) . . ? Cl4A Ti2A C22A 86.0(2) . . ? C20A Ti2A C22A 55.8(3) . . ? C21A Ti2A C22A 33.4(3) . . ? C24A Ti2A C22A 55.8(3) . . ? N2A Ti2A C23A 147.0(3) . . ? Cl3A Ti2A C23A 90.8(2) . . ? Cl4A Ti2A C23A 103.2(3) . . ? C20A Ti2A C23A 57.2(3) . . ? C21A Ti2A C23A 55.5(3) . . ? C24A Ti2A C23A 34.8(4) . . ? C22A Ti2A C23A 32.0(3) . . ? N1A P1A C3A 112.2(3) . . ? N1A P1A C2A 112.4(4) . . ? C3A P1A C2A 106.4(4) . . ? N1A P1A C1A 113.2(3) . . ? C3A P1A C1A 107.4(3) . . ? C2A P1A C1A 104.7(4) . . ? N2A P2A C4A 115.6(3) . . ? N2A P2A C5A 112.6(3) . . ? C4A P2A C5A 105.1(4) . . ? N2A P2A C1A 112.0(3) . . ? C4A P2A C1A 105.9(3) . . ? C5A P2A C1A 104.7(4) . . ? P1A N1A Ti1A 160.5(4) . . ? P2A N2A Ti2A 156.9(4) . . ? P1A C1A P2A 119.6(4) . . ? C11A C10A C14A 108.8(7) . . ? C11A C10A C15A 124.5(10) . . ? C14A C10A C15A 126.6(10) . . ? C11A C10A Ti1A 74.1(4) . . ? C14A C10A Ti1A 73.3(4) . . ? C15A C10A Ti1A 120.3(5) . . ? C10A C11A C12A 109.2(7) . . ? C10A C11A C16A 127.2(9) . . ? C12A C11A C16A 123.5(9) . . ? C10A C11A Ti1A 72.2(4) . . ? C12A C11A Ti1A 76.2(4) . . ? C16A C11A Ti1A 121.2(5) . . ? C11A C12A C13A 106.7(7) . . ? C11A C12A C17A 126.4(9) . . ? C13A C12A C17A 126.8(10) . . ? C11A C12A Ti1A 70.0(4) . . ? C13A C12A Ti1A 72.2(4) . . ? C17A C12A Ti1A 125.4(5) . . ? C12A C13A C14A 108.1(7) . . ? C12A C13A C18A 124.8(12) . . ? C14A C13A C18A 127.0(12) . . ? C12A C13A Ti1A 74.3(4) . . ? C14A C13A Ti1A 70.4(4) . . ? C18A C13A Ti1A 122.9(6) . . ? C10A C14A C13A 107.1(7) . . ? C10A C14A C19A 128.2(12) . . ? C13A C14A C19A 124.5(12) . . ? C10A C14A Ti1A 72.3(4) . . ? C13A C14A Ti1A 75.3(4) . . ? C19A C14A Ti1A 121.0(5) . . ? C21A C20A C24A 107.2(8) . . ? C21A C20A C25A 126.8(14) . . ? C24A C20A C25A 125.9(14) . . ? C21A C20A Ti2A 73.1(5) . . ? C24A C20A Ti2A 73.3(5) . . ? C25A C20A Ti2A 122.3(6) . . ? C20A C21A C22A 109.1(8) . . ? C20A C21A C26A 123.4(12) . . ? C22A C21A C26A 127.3(11) . . ? C20A C21A Ti2A 73.0(5) . . ? C22A C21A Ti2A 76.3(5) . . ? C26A C21A Ti2A 120.1(7) . . ? C23A C22A C21A 110.2(8) . . ? C23A C22A C27A 124.6(12) . . ? C21A C22A C27A 125.2(12) . . ? C23A C22A Ti2A 74.1(5) . . ? C21A C22A Ti2A 70.3(5) . . ? C27A C22A Ti2A 124.3(7) . . ? C22A C23A C24A 107.8(8) . . ? C22A C23A C28A 127.2(12) . . ? C24A C23A C28A 125.0(12) . . ? C22A C23A Ti2A 73.9(5) . . ? C24A C23A Ti2A 70.5(5) . . ? C28A C23A Ti2A 122.1(6) . . ? C20A C24A C23A 105.6(7) . . ? C20A C24A C29A 128.1(16) . . ? C23A C24A C29A 126.1(15) . . ? C20A C24A Ti2A 71.4(5) . . ? C23A C24A Ti2A 74.7(5) . . ? C29A C24A Ti2A 122.7(7) . . ? N1B Ti1B Cl2B 100.3(3) . . ? N1B Ti1B Cl1B 103.3(2) . . ? Cl2B Ti1B Cl1B 102.6(3) . . ? N1B Ti1B C11B 95.3(3) . . ? Cl2B Ti1B C11B 137.7(4) . . ? Cl1B Ti1B C11B 111.7(4) . . ? N1B Ti1B C10B 96.9(3) . . ? Cl2B Ti1B C10B 103.8(4) . . ? Cl1B Ti1B C10B 143.1(3) . . ? C11B Ti1B C10B 34.9(4) . . ? N1B Ti1B C14B 125.4(3) . . ? Cl2B Ti1B C14B 83.0(3) . . ? Cl1B Ti1B C14B 129.5(3) . . ? C11B Ti1B C14B 56.3(4) . . ? C10B Ti1B C14B 32.4(3) . . ? N1B Ti1B C12B 128.2(3) . . ? Cl2B Ti1B C12B 128.2(3) . . ? Cl1B Ti1B C12B 84.7(2) . . ? C11B Ti1B C12B 37.7(4) . . ? C10B Ti1B C12B 58.7(3) . . ? C14B Ti1B C12B 56.2(3) . . ? N1B Ti1B C13B 150.6(3) . . ? Cl2B Ti1B C13B 95.7(2) . . ? Cl1B Ti1B C13B 97.0(2) . . ? C11B Ti1B C13B 57.2(3) . . ? C10B Ti1B C13B 55.2(3) . . ? C14B Ti1B C13B 32.9(3) . . ? C12B Ti1B C13B 32.9(3) . . ? N2B Ti2B Cl3B 105.0(2) . . ? N2B Ti2B Cl4B 101.6(2) . . ? Cl3B Ti2B Cl4B 101.01(9) . . ? N2B Ti2B C24B 100.5(2) . . ? Cl3B Ti2B C24B 101.7(2) . . ? Cl4B Ti2B C24B 142.8(2) . . ? N2B Ti2B C20B 90.0(2) . . ? Cl3B Ti2B C20B 136.6(2) . . ? Cl4B Ti2B C20B 115.7(2) . . ? C24B Ti2B C20B 34.9(2) . . ? N2B Ti2B C21B 114.4(2) . . ? Cl3B Ti2B C21B 137.8(2) . . ? Cl4B Ti2B C21B 85.5(2) . . ? C24B Ti2B C21B 58.0(2) . . ? C20B Ti2B C21B 35.1(2) . . ? N2B Ti2B C22B 146.7(2) . . ? Cl3B Ti2B C22B 104.0(2) . . ? Cl4B Ti2B C22B 88.3(2) . . ? C24B Ti2B C22B 57.7(2) . . ? C20B Ti2B C22B 57.4(2) . . ? C21B Ti2B C22B 34.0(2) . . ? N2B Ti2B C23B 134.7(3) . . ? Cl3B Ti2B C23B 85.2(2) . . ? Cl4B Ti2B C23B 119.9(2) . . ? C24B Ti2B C23B 34.7(2) . . ? C20B Ti2B C23B 57.3(2) . . ? C21B Ti2B C23B 56.7(2) . . ? C22B Ti2B C23B 34.0(2) . . ? N1B P1B C3B 114.4(4) . . ? N1B P1B C2B 114.0(4) . . ? C3B P1B C2B 105.5(4) . . ? N1B P1B C1B 111.7(3) . . ? C3B P1B C1B 107.8(3) . . ? C2B P1B C1B 102.7(4) . . ? N2B P2B C4B 115.1(4) . . ? N2B P2B C5B 112.0(3) . . ? C4B P2B C5B 105.8(4) . . ? N2B P2B C1B 111.1(3) . . ? C4B P2B C1B 108.2(3) . . ? C5B P2B C1B 103.9(4) . . ? P1B N1B Ti1B 172.8(5) . . ? P2B N2B Ti2B 154.9(3) . . ? P1B C1B P2B 120.3(4) . . ? C14B C10B C11B 110.0(9) . . ? C14B C10B C15B 127.5(14) . . ? C11B C10B C15B 122.5(14) . . ? C14B C10B Ti1B 76.5(6) . . ? C11B C10B Ti1B 71.9(5) . . ? C15B C10B Ti1B 120.4(7) . . ? C10B C11B C16B 131.4(17) . . ? C10B C11B C12B 105.4(7) . . ? C16B C11B C12B 123.1(16) . . ? C10B C11B Ti1B 73.2(5) . . ? C16B C11B Ti1B 120.3(7) . . ? C12B C11B Ti1B 74.6(5) . . ? C13B C12B C17B 126.7(11) . . ? C13B C12B C11B 102.9(8) . . ? C17B C12B C11B 130.4(11) . . ? C13B C12B Ti1B 74.3(4) . . ? C17B C12B Ti1B 123.5(6) . . ? C11B C12B Ti1B 67.7(4) . . ? C14B C13B C12B 111.3(9) . . ? C14B C13B C18B 124.1(10) . . ? C12B C13B C18B 124.6(9) . . ? C14B C13B Ti1B 72.2(5) . . ? C12B C13B Ti1B 72.8(5) . . ? C18B C13B Ti1B 122.9(6) . . ? C10B C14B C13B 110.4(10) . . ? C10B C14B C19B 124.7(11) . . ? C13B C14B C19B 124.7(12) . . ? C10B C14B Ti1B 71.1(6) . . ? C13B C14B Ti1B 74.9(5) . . ? C19B C14B Ti1B 125.0(8) . . ? C24B C20B C21B 107.9(6) . . ? C24B C20B C25B 125.4(6) . . ? C21B C20B C25B 126.6(7) . . ? C24B C20B Ti2B 72.5(4) . . ? C21B C20B Ti2B 73.3(4) . . ? C25B C20B Ti2B 122.8(5) . . ? C22B C21B C20B 108.5(6) . . ? C22B C21B C26B 126.5(7) . . ? C20B C21B C26B 124.9(7) . . ? C22B C21B Ti2B 74.9(4) . . ? C20B C21B Ti2B 71.6(4) . . ? C26B C21B Ti2B 122.6(5) . . ? C21B C22B C23B 108.0(6) . . ? C21B C22B C27B 125.7(8) . . ? C23B C22B C27B 126.2(8) . . ? C21B C22B Ti2B 71.1(4) . . ? C23B C22B Ti2B 73.4(4) . . ? C27B C22B Ti2B 122.7(5) . . ? C22B C23B C24B 107.8(6) . . ? C22B C23B C28B 126.9(8) . . ? C24B C23B C28B 125.2(8) . . ? C22B C23B Ti2B 72.6(4) . . ? C24B C23B Ti2B 69.5(4) . . ? C28B C23B Ti2B 126.2(5) . . ? C20B C24B C23B 107.7(6) . . ? C20B C24B C29B 126.4(7) . . ? C23B C24B C29B 125.8(7) . . ? C20B C24B Ti2B 72.6(4) . . ? C23B C24B Ti2B 75.8(4) . . ? C29B C24B Ti2B 121.1(5) . . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3A P1A N1A Ti1A 49.2(12) . . . . ? C2A P1A N1A Ti1A -70.7(12) . . . . ? C1A P1A N1A Ti1A 171.0(10) . . . . ? Cl2A Ti1A N1A P1A -101.3(11) . . . . ? Cl1A Ti1A N1A P1A 4.0(12) . . . . ? C10A Ti1A N1A P1A 132.8(11) . . . . ? C14A Ti1A N1A P1A 161.9(11) . . . . ? C11A Ti1A N1A P1A 102.5(11) . . . . ? C13A Ti1A N1A P1A 155.5(10) . . . . ? C12A Ti1A N1A P1A 101.4(11) . . . . ? C4A P2A N2A Ti2A 121.5(9) . . . . ? C5A P2A N2A Ti2A 0.6(10) . . . . ? C1A P2A N2A Ti2A -117.0(8) . . . . ? Cl3A Ti2A N2A P2A 12.1(9) . . . . ? Cl4A Ti2A N2A P2A 115.2(8) . . . . ? C20A Ti2A N2A P2A -107.5(9) . . . . ? C21A Ti2A N2A P2A -139.9(9) . . . . ? C24A Ti2A N2A P2A -81.5(9) . . . . ? C22A Ti2A N2A P2A -146.9(8) . . . . ? C23A Ti2A N2A P2A -100.1(10) . . . . ? N1A P1A C1A P2A -59.0(5) . . . . ? C3A P1A C1A P2A 65.5(5) . . . . ? C2A P1A C1A P2A 178.3(5) . . . . ? N2A P2A C1A P1A -60.0(5) . . . . ? C4A P2A C1A P1A 66.9(5) . . . . ? C5A P2A C1A P1A 177.6(4) . . . . ? N1A Ti1A C10A C11A -118.5(5) . . . . ? Cl2A Ti1A C10A C11A 136.1(4) . . . . ? Cl1A Ti1A C10A C11A -12.7(6) . . . . ? C14A Ti1A C10A C11A 115.8(7) . . . . ? C11A Ti1A C10A C11A 0.0 . . . . ? C13A Ti1A C10A C11A 77.6(5) . . . . ? C12A Ti1A C10A C11A 37.1(4) . . . . ? N1A Ti1A C10A C14A 125.6(5) . . . . ? Cl2A Ti1A C10A C14A 20.3(6) . . . . ? Cl1A Ti1A C10A C14A -128.6(5) . . . . ? C14A Ti1A C10A C14A 0.0 . . . . ? C11A Ti1A C10A C14A -115.8(7) . . . . ? C13A Ti1A C10A C14A -38.2(5) . . . . ? C12A Ti1A C10A C14A -78.7(5) . . . . ? N1A Ti1A C10A C15A 2.5(10) . . . . ? Cl2A Ti1A C10A C15A -102.8(10) . . . . ? Cl1A Ti1A C10A C15A 108.3(9) . . . . ? C14A Ti1A C10A C15A -123.1(12) . . . . ? C11A Ti1A C10A C15A 121.1(12) . . . . ? C13A Ti1A C10A C15A -161.3(11) . . . . ? C12A Ti1A C10A C15A 158.2(11) . . . . ? C14A C10A C11A C12A -2.2(8) . . . . ? C15A C10A C11A C12A 175.9(7) . . . . ? Ti1A C10A C11A C12A -67.9(5) . . . . ? C14A C10A C11A C16A -178.3(7) . . . . ? C15A C10A C11A C16A -0.1(12) . . . . ? Ti1A C10A C11A C16A 116.1(7) . . . . ? C14A C10A C11A Ti1A 65.6(5) . . . . ? C15A C10A C11A Ti1A -116.2(7) . . . . ? Ti1A C10A C11A Ti1A 0.0 . . . . ? N1A Ti1A C11A C10A 65.6(5) . . . . ? Cl2A Ti1A C11A C10A -73.0(6) . . . . ? Cl1A Ti1A C11A C10A 169.9(5) . . . . ? C10A Ti1A C11A C10A 0.0 . . . . ? C14A Ti1A C11A C10A -37.5(5) . . . . ? C13A Ti1A C11A C10A -79.0(6) . . . . ? C12A Ti1A C11A C10A -115.7(7) . . . . ? N1A Ti1A C11A C12A -178.7(4) . . . . ? Cl2A Ti1A C11A C12A 42.8(6) . . . . ? Cl1A Ti1A C11A C12A -74.3(4) . . . . ? C10A Ti1A C11A C12A 115.7(7) . . . . ? C14A Ti1A C11A C12A 78.2(5) . . . . ? C13A Ti1A C11A C12A 36.8(5) . . . . ? C12A Ti1A C11A C12A 0.0 . . . . ? N1A Ti1A C11A C16A -57.7(9) . . . . ? Cl2A Ti1A C11A C16A 163.8(8) . . . . ? Cl1A Ti1A C11A C16A 46.7(9) . . . . ? C10A Ti1A C11A C16A -123.2(11) . . . . ? C14A Ti1A C11A C16A -160.7(10) . . . . ? C13A Ti1A C11A C16A 157.8(10) . . . . ? C12A Ti1A C11A C16A 121.0(11) . . . . ? C10A C11A C12A C13A 1.9(8) . . . . ? C16A C11A C12A C13A 178.1(7) . . . . ? Ti1A C11A C12A C13A -63.4(5) . . . . ? C10A C11A C12A C17A -174.9(7) . . . . ? C16A C11A C12A C17A 1.3(11) . . . . ? Ti1A C11A C12A C17A 119.8(7) . . . . ? C10A C11A C12A Ti1A 65.3(5) . . . . ? C16A C11A C12A Ti1A -118.5(7) . . . . ? Ti1A C11A C12A Ti1A 0.0 . . . . ? N1A Ti1A C12A C11A 1.9(6) . . . . ? Cl2A Ti1A C12A C11A -153.5(4) . . . . ? Cl1A Ti1A C12A C11A 105.7(4) . . . . ? C10A Ti1A C12A C11A -37.0(5) . . . . ? C14A Ti1A C12A C11A -78.6(5) . . . . ? C11A Ti1A C12A C11A 0.0 . . . . ? C13A Ti1A C12A C11A -115.9(7) . . . . ? N1A Ti1A C12A C13A 117.8(6) . . . . ? Cl2A Ti1A C12A C13A -37.6(5) . . . . ? Cl1A Ti1A C12A C13A -138.4(5) . . . . ? C10A Ti1A C12A C13A 78.9(6) . . . . ? C14A Ti1A C12A C13A 37.2(5) . . . . ? C11A Ti1A C12A C13A 115.9(7) . . . . ? C13A Ti1A C12A C13A 0.0 . . . . ? N1A Ti1A C12A C17A -119.2(9) . . . . ? Cl2A Ti1A C12A C17A 85.4(10) . . . . ? Cl1A Ti1A C12A C17A -15.4(9) . . . . ? C10A Ti1A C12A C17A -158.1(11) . . . . ? C14A Ti1A C12A C17A 160.3(11) . . . . ? C11A Ti1A C12A C17A -121.1(11) . . . . ? C13A Ti1A C12A C17A 123.0(12) . . . . ? C11A C12A C13A C14A -0.8(8) . . . . ? C17A C12A C13A C14A 176.0(7) . . . . ? Ti1A C12A C13A C14A -62.7(5) . . . . ? C11A C12A C13A C18A -178.6(8) . . . . ? C17A C12A C13A C18A -1.8(12) . . . . ? Ti1A C12A C13A C18A 119.5(8) . . . . ? C11A C12A C13A Ti1A 62.0(5) . . . . ? C17A C12A C13A Ti1A -121.3(7) . . . . ? Ti1A C12A C13A Ti1A 0.0 . . . . ? N1A Ti1A C13A C12A -105.4(6) . . . . ? Cl2A Ti1A C13A C12A 146.4(5) . . . . ? Cl1A Ti1A C13A C12A 44.7(5) . . . . ? C10A Ti1A C13A C12A -77.9(5) . . . . ? C14A Ti1A C13A C12A -116.3(7) . . . . ? C11A Ti1A C13A C12A -37.1(4) . . . . ? C12A Ti1A C13A C12A 0.0 . . . . ? N1A Ti1A C13A C14A 10.8(8) . . . . ? Cl2A Ti1A C13A C14A -97.3(5) . . . . ? Cl1A Ti1A C13A C14A 161.0(5) . . . . ? C10A Ti1A C13A C14A 38.4(5) . . . . ? C14A Ti1A C13A C14A 0.0 . . . . ? C11A Ti1A C13A C14A 79.2(5) . . . . ? C12A Ti1A C13A C14A 116.3(7) . . . . ? N1A Ti1A C13A C18A 132.9(12) . . . . ? Cl2A Ti1A C13A C18A 24.8(12) . . . . ? Cl1A Ti1A C13A C18A -76.9(12) . . . . ? C10A Ti1A C13A C18A 160.5(14) . . . . ? C14A Ti1A C13A C18A 122.1(14) . . . . ? C11A Ti1A C13A C18A -158.7(14) . . . . ? C12A Ti1A C13A C18A -121.6(15) . . . . ? C11A C10A C14A C13A 1.7(8) . . . . ? C15A C10A C14A C13A -176.4(7) . . . . ? Ti1A C10A C14A C13A 67.9(5) . . . . ? C11A C10A C14A C19A 177.9(7) . . . . ? C15A C10A C14A C19A -0.2(12) . . . . ? Ti1A C10A C14A C19A -115.9(8) . . . . ? C11A C10A C14A Ti1A -66.1(5) . . . . ? C15A C10A C14A Ti1A 115.7(7) . . . . ? Ti1A C10A C14A Ti1A 0.0 . . . . ? C12A C13A C14A C10A -0.6(8) . . . . ? C18A C13A C14A C10A 177.2(8) . . . . ? Ti1A C13A C14A C10A -65.8(5) . . . . ? C12A C13A C14A C19A -176.9(7) . . . . ? C18A C13A C14A C19A 0.8(13) . . . . ? Ti1A C13A C14A C19A 117.8(8) . . . . ? C12A C13A C14A Ti1A 65.3(5) . . . . ? C18A C13A C14A Ti1A -117.0(8) . . . . ? Ti1A C13A C14A Ti1A 0.0 . . . . ? N1A Ti1A C14A C10A -59.3(5) . . . . ? Cl2A Ti1A C14A C10A -163.5(5) . . . . ? Cl1A Ti1A C14A C10A 84.4(7) . . . . ? C10A Ti1A C14A C10A 0.0 . . . . ? C11A Ti1A C14A C10A 36.7(4) . . . . ? C13A Ti1A C14A C10A 113.8(6) . . . . ? C12A Ti1A C14A C10A 77.4(5) . . . . ? N1A Ti1A C14A C13A -173.1(5) . . . . ? Cl2A Ti1A C14A C13A 82.7(5) . . . . ? Cl1A Ti1A C14A C13A -29.4(8) . . . . ? C10A Ti1A C14A C13A -113.8(6) . . . . ? C11A Ti1A C14A C13A -77.1(5) . . . . ? C13A Ti1A C14A C13A 0.0 . . . . ? C12A Ti1A C14A C13A -36.4(4) . . . . ? N1A Ti1A C14A C19A 65.2(12) . . . . ? Cl2A Ti1A C14A C19A -39.0(12) . . . . ? Cl1A Ti1A C14A C19A -151.2(10) . . . . ? C10A Ti1A C14A C19A 124.5(14) . . . . ? C11A Ti1A C14A C19A 161.2(13) . . . . ? C13A Ti1A C14A C19A -121.7(14) . . . . ? C12A Ti1A C14A C19A -158.1(13) . . . . ? N2A Ti2A C20A C21A -109.2(6) . . . . ? Cl3A Ti2A C20A C21A 146.1(5) . . . . ? Cl4A Ti2A C20A C21A 1.2(7) . . . . ? C21A Ti2A C20A C21A 0.000(1) . . . . ? C24A Ti2A C20A C21A 114.4(8) . . . . ? C22A Ti2A C20A C21A 37.0(5) . . . . ? C23A Ti2A C20A C21A 75.6(6) . . . . ? N2A Ti2A C20A C24A 136.5(6) . . . . ? Cl3A Ti2A C20A C24A 31.7(6) . . . . ? Cl4A Ti2A C20A C24A -113.2(7) . . . . ? C21A Ti2A C20A C24A -114.4(8) . . . . ? C24A Ti2A C20A C24A 0.000(1) . . . . ? C22A Ti2A C20A C24A -77.4(6) . . . . ? C23A Ti2A C20A C24A -38.8(5) . . . . ? N2A Ti2A C20A C25A 14.1(14) . . . . ? Cl3A Ti2A C20A C25A -90.7(14) . . . . ? Cl4A Ti2A C20A C25A 124.4(13) . . . . ? C21A Ti2A C20A C25A 123.3(16) . . . . ? C24A Ti2A C20A C25A -122.4(17) . . . . ? C22A Ti2A C20A C25A 160.3(15) . . . . ? C23A Ti2A C20A C25A -161.1(15) . . . . ? C24A C20A C21A C22A -2.5(10) . . . . ? C25A C20A C21A C22A 173.5(9) . . . . ? Ti2A C20A C21A C22A -68.4(6) . . . . ? C24A C20A C21A C26A -178.9(9) . . . . ? C25A C20A C21A C26A -2.9(15) . . . . ? Ti2A C20A C21A C26A 115.2(9) . . . . ? C24A C20A C21A Ti2A 65.9(6) . . . . ? C25A C20A C21A Ti2A -118.1(9) . . . . ? Ti2A C20A C21A Ti2A 0.0 . . . . ? N2A Ti2A C21A C20A 73.9(6) . . . . ? Cl3A Ti2A C21A C20A -55.6(8) . . . . ? Cl4A Ti2A C21A C20A -179.2(5) . . . . ? C20A Ti2A C21A C20A 0.0 . . . . ? C24A Ti2A C21A C20A -38.9(6) . . . . ? C22A Ti2A C21A C20A -115.3(8) . . . . ? C23A Ti2A C21A C20A -81.0(6) . . . . ? N2A Ti2A C21A C22A -170.7(5) . . . . ? Cl3A Ti2A C21A C22A 59.7(8) . . . . ? Cl4A Ti2A C21A C22A -63.9(5) . . . . ? C20A Ti2A C21A C22A 115.3(8) . . . . ? C24A Ti2A C21A C22A 76.4(6) . . . . ? C22A Ti2A C21A C22A 0.000(3) . . . . ? C23A Ti2A C21A C22A 34.3(5) . . . . ? N2A Ti2A C21A C26A -45.3(11) . . . . ? Cl3A Ti2A C21A C26A -174.8(9) . . . . ? Cl4A Ti2A C21A C26A 61.6(11) . . . . ? C20A Ti2A C21A C26A -119.2(13) . . . . ? C24A Ti2A C21A C26A -158.1(13) . . . . ? C22A Ti2A C21A C26A 125.5(14) . . . . ? C23A Ti2A C21A C26A 159.7(13) . . . . ? C20A C21A C22A C23A 2.5(10) . . . . ? C26A C21A C22A C23A 178.7(9) . . . . ? Ti2A C21A C22A C23A -63.7(7) . . . . ? C20A C21A C22A C27A -175.1(10) . . . . ? C26A C21A C22A C27A 1.1(16) . . . . ? Ti2A C21A C22A C27A 118.7(10) . . . . ? C20A C21A C22A Ti2A 66.2(6) . . . . ? C26A C21A C22A Ti2A -117.6(10) . . . . ? Ti2A C21A C22A Ti2A 0.000(1) . . . . ? N2A Ti2A C22A C23A 131.5(6) . . . . ? Cl3A Ti2A C22A C23A -24.6(6) . . . . ? Cl4A Ti2A C22A C23A -122.9(6) . . . . ? C20A Ti2A C22A C23A 81.4(6) . . . . ? C21A Ti2A C22A C23A 118.9(8) . . . . ? C24A Ti2A C22A C23A 38.4(6) . . . . ? C23A Ti2A C22A C23A 0.000(2) . . . . ? N2A Ti2A C22A C21A 12.6(7) . . . . ? Cl3A Ti2A C22A C21A -143.6(5) . . . . ? Cl4A Ti2A C22A C21A 118.2(5) . . . . ? C20A Ti2A C22A C21A -37.5(6) . . . . ? C21A Ti2A C22A C21A 0.000(2) . . . . ? C24A Ti2A C22A C21A -80.6(7) . . . . ? C23A Ti2A C22A C21A -118.9(8) . . . . ? N2A Ti2A C22A C27A -107.2(12) . . . . ? Cl3A Ti2A C22A C27A 96.7(12) . . . . ? Cl4A Ti2A C22A C27A -1.6(12) . . . . ? C20A Ti2A C22A C27A -157.3(13) . . . . ? C21A Ti2A C22A C27A -119.7(14) . . . . ? C24A Ti2A C22A C27A 159.7(13) . . . . ? C23A Ti2A C22A C27A 121.3(14) . . . . ? C21A C22A C23A C24A -1.4(10) . . . . ? C27A C22A C23A C24A 176.2(9) . . . . ? Ti2A C22A C23A C24A -62.8(6) . . . . ? C21A C22A C23A C28A 179.7(9) . . . . ? C27A C22A C23A C28A -2.7(16) . . . . ? Ti2A C22A C23A C28A 118.4(10) . . . . ? C21A C22A C23A Ti2A 61.4(6) . . . . ? C27A C22A C23A Ti2A -121.0(10) . . . . ? Ti2A C22A C23A Ti2A 0.0 . . . . ? N2A Ti2A C23A C22A -85.5(8) . . . . ? Cl3A Ti2A C23A C22A 159.0(6) . . . . ? Cl4A Ti2A C23A C22A 59.3(6) . . . . ? C20A Ti2A C23A C22A -76.7(6) . . . . ? C21A Ti2A C23A C22A -35.8(6) . . . . ? C24A Ti2A C23A C22A -116.1(8) . . . . ? C22A Ti2A C23A C22A 0.000(2) . . . . ? N2A Ti2A C23A C24A 30.6(9) . . . . ? Cl3A Ti2A C23A C24A -85.0(6) . . . . ? Cl4A Ti2A C23A C24A 175.4(5) . . . . ? C20A Ti2A C23A C24A 39.3(5) . . . . ? C21A Ti2A C23A C24A 80.3(6) . . . . ? C24A Ti2A C23A C24A 0.0 . . . . ? C22A Ti2A C23A C24A 116.1(8) . . . . ? N2A Ti2A C23A C28A 150.4(11) . . . . ? Cl3A Ti2A C23A C28A 34.8(12) . . . . ? Cl4A Ti2A C23A C28A -64.8(12) . . . . ? C20A Ti2A C23A C28A 159.2(13) . . . . ? C21A Ti2A C23A C28A -159.9(13) . . . . ? C24A Ti2A C23A C28A 119.8(14) . . . . ? C22A Ti2A C23A C28A -124.1(14) . . . . ? C21A C20A C24A C23A 1.6(9) . . . . ? C25A C20A C24A C23A -174.5(9) . . . . ? Ti2A C20A C24A C23A 67.4(6) . . . . ? C21A C20A C24A C29A 176.8(10) . . . . ? C25A C20A C24A C29A 0.8(15) . . . . ? Ti2A C20A C24A C29A -117.4(10) . . . . ? C21A C20A C24A Ti2A -65.8(6) . . . . ? C25A C20A C24A Ti2A 118.2(9) . . . . ? Ti2A C20A C24A Ti2A 0.0 . . . . ? C22A C23A C24A C20A -0.1(9) . . . . ? C28A C23A C24A C20A 178.7(9) . . . . ? Ti2A C23A C24A C20A -65.1(5) . . . . ? C22A C23A C24A C29A -175.5(9) . . . . ? C28A C23A C24A C29A 3.4(15) . . . . ? Ti2A C23A C24A C29A 119.5(10) . . . . ? C22A C23A C24A Ti2A 65.0(6) . . . . ? C28A C23A C24A Ti2A -116.1(9) . . . . ? Ti2A C23A C24A Ti2A 0.0 . . . . ? N2A Ti2A C24A C20A -49.4(6) . . . . ? Cl3A Ti2A C24A C20A -152.6(6) . . . . ? Cl4A Ti2A C24A C20A 106.1(7) . . . . ? C20A Ti2A C24A C20A 0.0 . . . . ? C21A Ti2A C24A C20A 37.3(5) . . . . ? C22A Ti2A C24A C20A 77.6(6) . . . . ? C23A Ti2A C24A C20A 112.8(7) . . . . ? N2A Ti2A C24A C23A -162.2(5) . . . . ? Cl3A Ti2A C24A C23A 94.6(5) . . . . ? Cl4A Ti2A C24A C23A -6.7(8) . . . . ? C20A Ti2A C24A C23A -112.8(7) . . . . ? C21A Ti2A C24A C23A -75.6(5) . . . . ? C22A Ti2A C24A C23A -35.2(5) . . . . ? C23A Ti2A C24A C23A 0.000(1) . . . . ? N2A Ti2A C24A C29A 74.4(16) . . . . ? Cl3A Ti2A C24A C29A -28.8(16) . . . . ? Cl4A Ti2A C24A C29A -130.1(15) . . . . ? C20A Ti2A C24A C29A 123.8(19) . . . . ? C21A Ti2A C24A C29A 161.1(18) . . . . ? C22A Ti2A C24A C29A -158.6(18) . . . . ? C23A Ti2A C24A C29A -123.4(19) . . . . ? C3B P1B N1B Ti1B 7.3(31) . . . . ? C2B P1B N1B Ti1B 128.8(30) . . . . ? C1B P1B N1B Ti1B -115.4(30) . . . . ? Cl2B Ti1B N1B P1B 34.8(30) . . . . ? Cl1B Ti1B N1B P1B 140.5(30) . . . . ? C11B Ti1B N1B P1B -105.7(30) . . . . ? C10B Ti1B N1B P1B -70.6(30) . . . . ? C14B Ti1B N1B P1B -53.9(31) . . . . ? C12B Ti1B N1B P1B -125.8(29) . . . . ? C13B Ti1B N1B P1B -87.0(31) . . . . ? C4B P2B N2B Ti2B -123.0(8) . . . . ? C5B P2B N2B Ti2B -2.1(9) . . . . ? C1B P2B N2B Ti2B 113.6(8) . . . . ? Cl3B Ti2B N2B P2B -102.9(8) . . . . ? Cl4B Ti2B N2B P2B 2.0(8) . . . . ? C24B Ti2B N2B P2B 151.8(8) . . . . ? C20B Ti2B N2B P2B 118.3(8) . . . . ? C21B Ti2B N2B P2B 92.3(8) . . . . ? C22B Ti2B N2B P2B 107.1(8) . . . . ? C23B Ti2B N2B P2B 158.9(7) . . . . ? N1B P1B C1B P2B 64.2(5) . . . . ? C3B P1B C1B P2B -62.2(5) . . . . ? C2B P1B C1B P2B -173.3(5) . . . . ? N2B P2B C1B P1B 58.3(5) . . . . ? C4B P2B C1B P1B -68.9(5) . . . . ? C5B P2B C1B P1B 179.0(5) . . . . ? N1B Ti1B C10B C14B 154.0(6) . . . . ? Cl2B Ti1B C10B C14B 51.7(6) . . . . ? Cl1B Ti1B C10B C14B -82.9(9) . . . . ? C11B Ti1B C10B C14B -116.6(9) . . . . ? C14B Ti1B C10B C14B 0.000(3) . . . . ? C12B Ti1B C10B C14B -75.0(6) . . . . ? C13B Ti1B C10B C14B -35.7(6) . . . . ? N1B Ti1B C10B C11B -89.4(7) . . . . ? Cl2B Ti1B C10B C11B 168.3(6) . . . . ? Cl1B Ti1B C10B C11B 33.7(10) . . . . ? C11B Ti1B C10B C11B 0.000(2) . . . . ? C14B Ti1B C10B C11B 116.6(9) . . . . ? C12B Ti1B C10B C11B 41.6(6) . . . . ? C13B Ti1B C10B C11B 80.9(6) . . . . ? N1B Ti1B C10B C15B 28.2(14) . . . . ? Cl2B Ti1B C10B C15B -74.1(14) . . . . ? Cl1B Ti1B C10B C15B 151.4(12) . . . . ? C11B Ti1B C10B C15B 117.6(17) . . . . ? C14B Ti1B C10B C15B -125.8(16) . . . . ? C12B Ti1B C10B C15B 159.3(15) . . . . ? C13B Ti1B C10B C15B -161.4(15) . . . . ? C14B C10B C11B C16B -176.5(10) . . . . ? C15B C10B C11B C16B 0.8(16) . . . . ? Ti1B C10B C11B C16B 115.8(10) . . . . ? C14B C10B C11B C12B -0.5(10) . . . . ? C15B C10B C11B C12B 176.8(9) . . . . ? Ti1B C10B C11B C12B -68.2(5) . . . . ? C14B C10B C11B Ti1B 67.7(7) . . . . ? C15B C10B C11B Ti1B -115.0(10) . . . . ? Ti1B C10B C11B Ti1B 0.000(1) . . . . ? N1B Ti1B C11B C10B 94.4(6) . . . . ? Cl2B Ti1B C11B C10B -17.1(10) . . . . ? Cl1B Ti1B C11B C10B -159.0(6) . . . . ? C10B Ti1B C11B C10B 0.000(3) . . . . ? C14B Ti1B C11B C10B -35.2(5) . . . . ? C12B Ti1B C11B C10B -111.8(7) . . . . ? C13B Ti1B C11B C10B -74.8(6) . . . . ? N1B Ti1B C11B C16B -34.1(17) . . . . ? Cl2B Ti1B C11B C16B -145.6(15) . . . . ? Cl1B Ti1B C11B C16B 72.5(17) . . . . ? C10B Ti1B C11B C16B -128.5(20) . . . . ? C14B Ti1B C11B C16B -163.7(18) . . . . ? C12B Ti1B C11B C16B 119.7(19) . . . . ? C13B Ti1B C11B C16B 156.7(18) . . . . ? N1B Ti1B C11B C12B -153.8(6) . . . . ? Cl2B Ti1B C11B C12B 94.7(8) . . . . ? Cl1B Ti1B C11B C12B -47.2(6) . . . . ? C10B Ti1B C11B C12B 111.8(7) . . . . ? C14B Ti1B C11B C12B 76.6(5) . . . . ? C12B Ti1B C11B C12B 0.000(4) . . . . ? C13B Ti1B C11B C12B 37.0(5) . . . . ? C10B C11B C12B C13B 0.4(8) . . . . ? C16B C11B C12B C13B 176.9(8) . . . . ? Ti1B C11B C12B C13B -66.8(5) . . . . ? C10B C11B C12B C17B -177.1(9) . . . . ? C16B C11B C12B C17B -0.6(14) . . . . ? Ti1B C11B C12B C17B 115.7(9) . . . . ? C10B C11B C12B Ti1B 67.2(5) . . . . ? C16B C11B C12B Ti1B -116.4(9) . . . . ? Ti1B C11B C12B Ti1B 0.000(2) . . . . ? N1B Ti1B C12B C13B 145.6(5) . . . . ? Cl2B Ti1B C12B C13B -9.8(7) . . . . ? Cl1B Ti1B C12B C13B -111.7(5) . . . . ? C11B Ti1B C12B C13B 111.5(8) . . . . ? C10B Ti1B C12B C13B 73.0(6) . . . . ? C14B Ti1B C12B C13B 34.5(5) . . . . ? C13B Ti1B C12B C13B 0.000(4) . . . . ? N1B Ti1B C12B C17B -90.6(12) . . . . ? Cl2B Ti1B C12B C17B 114.0(11) . . . . ? Cl1B Ti1B C12B C17B 12.2(11) . . . . ? C11B Ti1B C12B C17B -124.6(14) . . . . ? C10B Ti1B C12B C17B -163.1(13) . . . . ? C14B Ti1B C12B C17B 158.4(13) . . . . ? C13B Ti1B C12B C17B 123.9(13) . . . . ? N1B Ti1B C12B C11B 34.1(7) . . . . ? Cl2B Ti1B C12B C11B -121.3(7) . . . . ? Cl1B Ti1B C12B C11B 136.8(6) . . . . ? C11B Ti1B C12B C11B 0.000(5) . . . . ? C10B Ti1B C12B C11B -38.4(6) . . . . ? C14B Ti1B C12B C11B -77.0(6) . . . . ? C13B Ti1B C12B C11B -111.5(8) . . . . ? C17B C12B C13B C14B 177.4(9) . . . . ? C11B C12B C13B C14B -0.2(9) . . . . ? Ti1B C12B C13B C14B -62.3(6) . . . . ? C17B C12B C13B C18B -1.8(14) . . . . ? C11B C12B C13B C18B -179.4(8) . . . . ? Ti1B C12B C13B C18B 118.5(8) . . . . ? C17B C12B C13B Ti1B -120.3(9) . . . . ? C11B C12B C13B Ti1B 62.1(5) . . . . ? Ti1B C12B C13B Ti1B 0.000(2) . . . . ? N1B Ti1B C13B C14B 55.0(9) . . . . ? Cl2B Ti1B C13B C14B -67.8(6) . . . . ? Cl1B Ti1B C13B C14B -171.3(6) . . . . ? C11B Ti1B C13B C14B 77.4(7) . . . . ? C10B Ti1B C13B C14B 35.1(6) . . . . ? C14B Ti1B C13B C14B 0.0 . . . . ? C12B Ti1B C13B C14B 120.0(8) . . . . ? N1B Ti1B C13B C12B -65.0(8) . . . . ? Cl2B Ti1B C13B C12B 172.2(6) . . . . ? Cl1B Ti1B C13B C12B 68.8(6) . . . . ? C11B Ti1B C13B C12B -42.6(6) . . . . ? C10B Ti1B C13B C12B -84.9(6) . . . . ? C14B Ti1B C13B C12B -120.0(8) . . . . ? C12B Ti1B C13B C12B 0.000(4) . . . . ? N1B Ti1B C13B C18B 174.5(8) . . . . ? Cl2B Ti1B C13B C18B 51.7(9) . . . . ? Cl1B Ti1B C13B C18B -51.7(8) . . . . ? C11B Ti1B C13B C18B -163.1(10) . . . . ? C10B Ti1B C13B C18B 154.6(10) . . . . ? C14B Ti1B C13B C18B 119.5(11) . . . . ? C12B Ti1B C13B C18B -120.5(10) . . . . ? C11B C10B C14B C13B 0.4(11) . . . . ? C15B C10B C14B C13B -176.8(10) . . . . ? Ti1B C10B C14B C13B 65.1(7) . . . . ? C11B C10B C14B C19B 175.3(10) . . . . ? C15B C10B C14B C19B -1.9(17) . . . . ? Ti1B C10B C14B C19B -120.0(11) . . . . ? C11B C10B C14B Ti1B -64.7(6) . . . . ? C15B C10B C14B Ti1B 118.1(11) . . . . ? Ti1B C10B C14B Ti1B 0.000(2) . . . . ? C12B C13B C14B C10B -0.1(11) . . . . ? C18B C13B C14B C10B 179.1(8) . . . . ? Ti1B C13B C14B C10B -62.7(7) . . . . ? C12B C13B C14B C19B -175.0(10) . . . . ? C18B C13B C14B C19B 4.2(15) . . . . ? Ti1B C13B C14B C19B 122.4(10) . . . . ? C12B C13B C14B Ti1B 62.6(6) . . . . ? C18B C13B C14B Ti1B -118.1(8) . . . . ? Ti1B C13B C14B Ti1B 0.0 . . . . ? N1B Ti1B C14B C10B -32.2(8) . . . . ? Cl2B Ti1B C14B C10B -129.9(7) . . . . ? Cl1B Ti1B C14B C10B 129.5(6) . . . . ? C11B Ti1B C14B C10B 38.0(7) . . . . ? C10B Ti1B C14B C10B 0.000(3) . . . . ? C12B Ti1B C14B C10B 83.7(7) . . . . ? C13B Ti1B C14B C10B 118.3(9) . . . . ? N1B Ti1B C14B C13B -150.5(5) . . . . ? Cl2B Ti1B C14B C13B 111.9(6) . . . . ? Cl1B Ti1B C14B C13B 11.3(8) . . . . ? C11B Ti1B C14B C13B -80.3(7) . . . . ? C10B Ti1B C14B C13B -118.3(9) . . . . ? C12B Ti1B C14B C13B -34.5(5) . . . . ? C13B Ti1B C14B C13B 0.0 . . . . ? N1B Ti1B C14B C19B 87.5(12) . . . . ? Cl2B Ti1B C14B C19B -10.1(11) . . . . ? Cl1B Ti1B C14B C19B -110.7(11) . . . . ? C11B Ti1B C14B C19B 157.7(13) . . . . ? C10B Ti1B C14B C19B 119.7(13) . . . . ? C12B Ti1B C14B C19B -156.6(13) . . . . ? C13B Ti1B C14B C19B -122.0(14) . . . . ? N2B Ti2B C20B C24B 108.5(4) . . . . ? Cl3B Ti2B C20B C24B -3.7(5) . . . . ? Cl4B Ti2B C20B C24B -148.6(4) . . . . ? C24B Ti2B C20B C24B 0.0 . . . . ? C21B Ti2B C20B C24B -115.5(6) . . . . ? C22B Ti2B C20B C24B -78.8(4) . . . . ? C23B Ti2B C20B C24B -38.2(4) . . . . ? N2B Ti2B C20B C21B -136.0(4) . . . . ? Cl3B Ti2B C20B C21B 111.8(4) . . . . ? Cl4B Ti2B C20B C21B -33.1(4) . . . . ? C24B Ti2B C20B C21B 115.5(6) . . . . ? C21B Ti2B C20B C21B 0.000(2) . . . . ? C22B Ti2B C20B C21B 36.7(4) . . . . ? C23B Ti2B C20B C21B 77.3(4) . . . . ? N2B Ti2B C20B C25B -12.8(6) . . . . ? Cl3B Ti2B C20B C25B -125.0(5) . . . . ? Cl4B Ti2B C20B C25B 90.1(6) . . . . ? C24B Ti2B C20B C25B -121.3(8) . . . . ? C21B Ti2B C20B C25B 123.2(8) . . . . ? C22B Ti2B C20B C25B 159.9(7) . . . . ? C23B Ti2B C20B C25B -159.5(7) . . . . ? C24B C20B C21B C22B -1.7(7) . . . . ? C25B C20B C21B C22B 174.8(6) . . . . ? Ti2B C20B C21B C22B -66.4(5) . . . . ? C24B C20B C21B C26B -177.9(7) . . . . ? C25B C20B C21B C26B -1.5(11) . . . . ? Ti2B C20B C21B C26B 117.4(7) . . . . ? C24B C20B C21B Ti2B 64.7(4) . . . . ? C25B C20B C21B Ti2B -118.8(7) . . . . ? Ti2B C20B C21B Ti2B 0.0 . . . . ? N2B Ti2B C21B C22B 165.6(4) . . . . ? Cl3B Ti2B C21B C22B 7.8(5) . . . . ? Cl4B Ti2B C21B C22B -93.7(4) . . . . ? C24B Ti2B C21B C22B 78.3(4) . . . . ? C20B Ti2B C21B C22B 115.9(6) . . . . ? C22B Ti2B C21B C22B 0.0 . . . . ? C23B Ti2B C21B C22B 36.9(4) . . . . ? N2B Ti2B C21B C20B 49.7(5) . . . . ? Cl3B Ti2B C21B C20B -108.1(4) . . . . ? Cl4B Ti2B C21B C20B 150.5(4) . . . . ? C24B Ti2B C21B C20B -37.5(4) . . . . ? C20B Ti2B C21B C20B 0.000(2) . . . . ? C22B Ti2B C21B C20B -115.9(6) . . . . ? C23B Ti2B C21B C20B -79.0(4) . . . . ? N2B Ti2B C21B C26B -70.5(7) . . . . ? Cl3B Ti2B C21B C26B 131.7(6) . . . . ? Cl4B Ti2B C21B C26B 30.3(6) . . . . ? C24B Ti2B C21B C26B -157.7(7) . . . . ? C20B Ti2B C21B C26B -120.2(8) . . . . ? C22B Ti2B C21B C26B 124.0(8) . . . . ? C23B Ti2B C21B C26B 160.8(7) . . . . ? C20B C21B C22B C23B -0.3(7) . . . . ? C26B C21B C22B C23B 175.8(7) . . . . ? Ti2B C21B C22B C23B -64.6(5) . . . . ? C20B C21B C22B C27B -178.5(7) . . . . ? C26B C21B C22B C27B -2.4(11) . . . . ? Ti2B C21B C22B C27B 117.2(7) . . . . ? C20B C21B C22B Ti2B 64.2(5) . . . . ? C26B C21B C22B Ti2B -119.6(7) . . . . ? Ti2B C21B C22B Ti2B 0.0 . . . . ? N2B Ti2B C22B C21B -24.4(7) . . . . ? Cl3B Ti2B C22B C21B -174.6(4) . . . . ? Cl4B Ti2B C22B C21B 84.4(4) . . . . ? C24B Ti2B C22B C21B -79.5(4) . . . . ? C20B Ti2B C22B C21B -37.8(4) . . . . ? C21B Ti2B C22B C21B 0.0 . . . . ? C23B Ti2B C22B C21B -116.3(6) . . . . ? N2B Ti2B C22B C23B 91.9(6) . . . . ? Cl3B Ti2B C22B C23B -58.3(4) . . . . ? Cl4B Ti2B C22B C23B -159.2(4) . . . . ? C24B Ti2B C22B C23B 36.8(4) . . . . ? C20B Ti2B C22B C23B 78.5(4) . . . . ? C21B Ti2B C22B C23B 116.3(6) . . . . ? C23B Ti2B C22B C23B 0.000(1) . . . . ? N2B Ti2B C22B C27B -145.4(7) . . . . ? Cl3B Ti2B C22B C27B 64.5(7) . . . . ? Cl4B Ti2B C22B C27B -36.5(7) . . . . ? C24B Ti2B C22B C27B 159.6(8) . . . . ? C20B Ti2B C22B C27B -158.8(8) . . . . ? C21B Ti2B C22B C27B -120.9(9) . . . . ? C23B Ti2B C22B C27B 122.8(9) . . . . ? C21B C22B C23B C24B 2.2(8) . . . . ? C27B C22B C23B C24B -179.6(7) . . . . ? Ti2B C22B C23B C24B -60.9(5) . . . . ? C21B C22B C23B C28B -174.3(7) . . . . ? C27B C22B C23B C28B 3.8(12) . . . . ? Ti2B C22B C23B C28B 122.6(8) . . . . ? C21B C22B C23B Ti2B 63.1(5) . . . . ? C27B C22B C23B Ti2B -118.7(7) . . . . ? Ti2B C22B C23B Ti2B 0.0 . . . . ? N2B Ti2B C23B C22B -129.5(4) . . . . ? Cl3B Ti2B C23B C22B 124.1(4) . . . . ? Cl4B Ti2B C23B C22B 24.1(5) . . . . ? C24B Ti2B C23B C22B -117.3(6) . . . . ? C20B Ti2B C23B C22B -78.9(4) . . . . ? C21B Ti2B C23B C22B -36.8(4) . . . . ? C22B Ti2B C23B C22B 0.000(1) . . . . ? N2B Ti2B C23B C24B -12.2(6) . . . . ? Cl3B Ti2B C23B C24B -118.6(4) . . . . ? Cl4B Ti2B C23B C24B 141.5(4) . . . . ? C24B Ti2B C23B C24B 0.000(2) . . . . ? C20B Ti2B C23B C24B 38.4(4) . . . . ? C21B Ti2B C23B C24B 80.5(4) . . . . ? C22B Ti2B C23B C24B 117.3(6) . . . . ? N2B Ti2B C23B C28B 107.0(8) . . . . ? Cl3B Ti2B C23B C28B 0.6(8) . . . . ? Cl4B Ti2B C23B C28B -99.3(8) . . . . ? C24B Ti2B C23B C28B 119.2(9) . . . . ? C20B Ti2B C23B C28B 157.6(9) . . . . ? C21B Ti2B C23B C28B -160.3(9) . . . . ? C22B Ti2B C23B C28B -123.4(9) . . . . ? C21B C20B C24B C23B 3.0(7) . . . . ? C25B C20B C24B C23B -173.5(7) . . . . ? Ti2B C20B C24B C23B 68.2(5) . . . . ? C21B C20B C24B C29B 178.5(7) . . . . ? C25B C20B C24B C29B 2.0(11) . . . . ? Ti2B C20B C24B C29B -116.2(7) . . . . ? C21B C20B C24B Ti2B -65.3(4) . . . . ? C25B C20B C24B Ti2B 118.2(7) . . . . ? Ti2B C20B C24B Ti2B 0.0 . . . . ? C22B C23B C24B C20B -3.2(8) . . . . ? C28B C23B C24B C20B 173.4(7) . . . . ? Ti2B C23B C24B C20B -66.1(5) . . . . ? C22B C23B C24B C29B -178.7(7) . . . . ? C28B C23B C24B C29B -2.1(12) . . . . ? Ti2B C23B C24B C29B 118.3(7) . . . . ? C22B C23B C24B Ti2B 62.9(5) . . . . ? C28B C23B C24B Ti2B -120.5(7) . . . . ? Ti2B C23B C24B Ti2B 0.0 . . . . ? N2B Ti2B C24B C20B -74.7(4) . . . . ? Cl3B Ti2B C24B C20B 177.4(4) . . . . ? Cl4B Ti2B C24B C20B 50.9(6) . . . . ? C20B Ti2B C24B C20B 0.0 . . . . ? C21B Ti2B C24B C20B 37.7(4) . . . . ? C22B Ti2B C24B C20B 78.1(4) . . . . ? C23B Ti2B C24B C20B 114.1(6) . . . . ? N2B Ti2B C24B C23B 171.2(4) . . . . ? Cl3B Ti2B C24B C23B 63.3(4) . . . . ? Cl4B Ti2B C24B C23B -63.2(5) . . . . ? C20B Ti2B C24B C23B -114.1(6) . . . . ? C21B Ti2B C24B C23B -76.4(4) . . . . ? C22B Ti2B C24B C23B -36.0(4) . . . . ? C23B Ti2B C24B C23B 0.000(1) . . . . ? N2B Ti2B C24B C29B 47.7(7) . . . . ? Cl3B Ti2B C24B C29B -60.2(7) . . . . ? Cl4B Ti2B C24B C29B 173.3(6) . . . . ? C20B Ti2B C24B C29B 122.4(9) . . . . ? C21B Ti2B C24B C29B 160.1(8) . . . . ? C22B Ti2B C24B C29B -159.5(8) . . . . ? C23B Ti2B C24B C29B -123.5(8) . . . . ? _refine_diff_density_max .816 _refine_diff_density_min -.888 _refine_diff_density_rms .123 #===END