#------------------------------------------------------------------------------ #$Date: 2019-06-05 04:04:15 +0300 (Wed, 05 Jun 2019) $ #$Revision: 215695 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551216.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1551216 _journal_paper_doi 10.1039/C9DT02032B _chemical_formula_moiety 'C86 H172 N4 O36 Ti10' _chemical_formula_sum 'C86 H172 N4 O36 Ti10' _chemical_formula_weight 2316.95 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014 _audit_update_record ; 2019-05-09 deposited with the CCDC. 2019-06-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.059(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.4857(4) _cell_length_b 26.4883(7) _cell_length_c 22.5872(5) _cell_measurement_reflns_used 13350 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.1770 _cell_measurement_theta_min 3.6160 _cell_volume 11629.0(5) _computing_cell_refinement 'Bruker FRAMBO' _computing_data_collection 'Bruker FRAMBO' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10.3503 _diffrn_measured_fraction_theta_full 0.867 _diffrn_measured_fraction_theta_max 0.942 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_unetI/netI 0.0604 _diffrn_reflns_Laue_measured_fraction_full 0.867 _diffrn_reflns_Laue_measured_fraction_max 0.942 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 37097 _diffrn_reflns_point_group_measured_fraction_full 0.867 _diffrn_reflns_point_group_measured_fraction_max 0.942 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 24.498 _diffrn_reflns_theta_min 3.350 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.720 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68257 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.325 _exptl_crystal_description block _exptl_crystal_F_000 4904 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.005 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.103 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1272 _refine_ls_number_reflns 18245 _refine_ls_number_restraints 876 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.1024 _refine_ls_R_factor_gt 0.0771 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+84.0330P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1818 _refine_ls_wR_factor_ref 0.1911 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14024 _reflns_number_total 18245 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt02032b2.cif _cod_data_source_block a_CCDC1 _cod_database_code 1551216 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _oxdiff_exptl_absorpt_empirical_full_min 0.644 _oxdiff_exptl_absorpt_empirical_full_max 1.487 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL a_a.res in P2(1)/c REM Old TITL a in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.190, Rweak 0.008, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C85 N12 O29 Ti10 CELL 0.71073 19.4857 26.4883 22.5872 90 94.059 90 ZERR 4 0.0004 0.0007 0.0005 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Ti UNIT 344 696 16 144 40 ISOR 0.01 0.02 C1 C4 O7 O21 O24 simu 0.005 0.01 3.8 $c L.S. 30 PLAN 20 BOND $H list 4 fmap 2 acta OMIT 0 49 OMIT 4 2 1 OMIT -1 0 8 OMIT 0 8 10 OMIT -1 2 6 OMIT 2 8 10 OMIT -7 8 6 OMIT 1 2 6 OMIT -6 9 8 OMIT 1 10 10 OMIT 6 12 1 OMIT 2 14 8 OMIT -1 10 7 OMIT -16 0 8 OMIT 4 2 9 OMIT 10 12 2 OMIT -6 8 9 OMIT -6 10 5 OMIT -5 9 6 OMIT -2 14 7 OMIT -12 0 8 OMIT -5 12 8 OMIT -3 14 2 OMIT 5 0 2 OMIT -2 12 1 OMIT -4 1 8 OMIT 3 19 8 OMIT -8 10 1 OMIT 3 2 1 OMIT -3 2 6 OMIT -6 9 7 OMIT 1 18 5 OMIT -6 10 1 OMIT -1 7 7 OMIT -4 10 5 OMIT -8 5 8 OMIT 3 7 1 OMIT -6 12 6 OMIT 11 10 1 OMIT -1 8 6 OMIT -3 8 6 OMIT -6 10 9 OMIT 6 2 1 OMIT 8 12 1 OMIT 7 0 2 OMIT 4 2 10 OMIT 1 8 8 OMIT -3 7 7 OMIT 6 2 9 OMIT -5 12 7 OMIT -1 12 8 REM REM REM WGHT 0.051000 84.032997 FVAR 0.10825 TI10 5 0.790279 0.147176 0.442399 11.00000 0.01743 0.01581 = 0.01757 -0.00141 0.00222 0.00052 TI9 5 0.744055 0.032987 0.443198 11.00000 0.01952 0.01728 = 0.01534 0.00005 -0.00081 -0.00004 TI8 5 0.192810 0.349427 0.540810 11.00000 0.01696 0.01885 = 0.01808 -0.00168 -0.00052 0.00042 TI7 5 0.260824 0.364224 0.668922 11.00000 0.01736 0.02234 = 0.01528 -0.00179 0.00218 0.00174 TI6 5 0.261504 0.457410 0.549642 11.00000 0.02130 0.01845 = 0.01875 -0.00096 -0.00257 -0.00156 TI5 5 0.720826 0.120494 0.317983 11.00000 0.01921 0.02081 = 0.01526 -0.00011 0.00141 0.00183 TI4 5 0.214108 0.434513 0.416138 11.00000 0.02279 0.01959 = 0.01910 0.00193 -0.00334 0.00102 TI3 5 0.220236 0.249998 0.647780 11.00000 0.02945 0.02067 = 0.02027 0.00114 0.00070 0.00154 TI2 5 0.743210 0.238256 0.328458 11.00000 0.02622 0.02139 = 0.02531 0.00529 0.00038 -0.00117 TI1 5 0.783850 0.067208 0.573618 11.00000 0.03039 0.02587 = 0.01505 -0.00009 -0.00068 -0.00450 O36 4 0.784279 0.085626 0.493040 11.00000 0.02767 0.01891 = 0.01477 0.00127 -0.00109 -0.00302 O35 4 0.635866 0.145523 0.369967 11.00000 0.01978 0.02087 = 0.01735 -0.00195 0.00259 0.00098 O34 4 0.234302 0.403073 0.598883 11.00000 0.01944 0.02438 = 0.01850 -0.00115 -0.00109 0.00025 O33 4 0.290934 0.323588 0.526959 11.00000 0.01781 0.02264 = 0.01773 -0.00142 0.00156 0.00615 O32 4 0.749744 0.006651 0.529147 11.00000 0.03323 0.01784 = 0.01808 0.00259 0.00039 -0.00452 O31 4 0.342879 0.334965 0.617763 11.00000 0.01901 0.03100 = 0.01815 -0.00611 -0.00107 0.00482 O30 4 0.216182 0.410045 0.494167 11.00000 0.02712 0.01608 = 0.01574 0.00041 -0.00371 -0.00362 O29 4 0.202320 0.316163 0.617545 11.00000 0.01974 0.01954 = 0.01996 0.00275 0.00071 -0.00154 O28 4 0.756592 0.088074 0.389523 11.00000 0.02012 0.01652 = 0.01752 -0.00151 0.00165 0.00437 O27 4 0.882108 0.145180 0.441747 11.00000 0.01553 0.02865 = 0.02401 -0.00364 -0.00053 -0.00199 O26 4 0.150584 0.469424 0.371748 11.00000 0.02965 0.02006 = 0.02597 0.00068 -0.00719 0.00103 O25 4 0.249430 0.491979 0.469091 11.00000 0.03204 0.02445 = 0.02238 0.00333 -0.00358 -0.00607 O24 4 0.660004 0.075512 0.283736 11.00000 0.02098 0.02649 = 0.01937 -0.00278 -0.00007 -0.00080 O23 4 0.696265 0.187308 0.275112 11.00000 0.02761 0.02747 = 0.01856 0.00687 0.00076 0.00349 O22 4 0.271715 0.293711 0.706372 11.00000 0.02621 0.02815 = 0.01803 0.00600 -0.00241 0.00180 O21 4 0.193204 0.383896 0.714237 11.00000 0.02044 0.03036 = 0.02158 -0.00592 0.00374 -0.00064 O20 4 0.688997 0.160034 0.460030 11.00000 0.01651 0.02150 = 0.02080 0.00058 0.00119 0.00486 O19 4 0.771832 0.176454 0.364517 11.00000 0.01973 0.02246 = 0.01977 0.00100 0.00226 -0.00132 O18 4 0.286122 0.424244 0.373007 11.00000 0.02619 0.02876 = 0.02911 -0.00152 0.00316 0.00138 O17 4 0.101775 0.359386 0.538988 11.00000 0.01471 0.02997 = 0.02957 -0.00259 -0.00136 -0.00127 O16 4 0.789666 0.104538 0.272367 11.00000 0.02227 0.03422 = 0.01563 -0.00193 0.00386 0.00260 O15 4 0.164799 0.369888 0.401865 11.00000 0.03549 0.02317 = 0.01808 0.00449 -0.00839 -0.00409 O14 4 0.819967 0.136961 0.583371 11.00000 0.04015 0.02561 = 0.01511 0.00016 -0.00232 -0.00942 O13 4 0.352534 0.453357 0.557078 11.00000 0.02281 0.04594 = 0.02670 0.00989 -0.00129 -0.00770 O12 4 0.655476 0.018922 0.426734 11.00000 0.02230 0.03784 = 0.02880 0.00629 -0.00085 -0.00294 O11 4 0.793318 -0.017468 0.413980 11.00000 0.03465 0.02168 = 0.02333 -0.00252 0.00260 0.00892 O10 4 0.190165 0.230803 0.566008 11.00000 0.04769 0.02289 = 0.02214 0.00750 -0.00354 -0.00458 O9 4 0.328526 0.399237 0.710425 11.00000 0.02100 0.03099 = 0.01915 -0.00339 -0.00072 -0.00245 O8 4 0.150156 0.228486 0.688115 11.00000 0.04391 0.03912 = 0.03005 0.00281 0.00636 -0.01403 O7 4 0.671301 0.281840 0.321064 11.00000 0.03329 0.02499 = 0.03936 0.00361 0.00168 0.00445 N4 3 0.173646 0.332770 0.442647 11.00000 0.02118 0.02159 = 0.02106 -0.00402 -0.00245 -0.00062 N1 3 0.806812 0.170566 0.539380 11.00000 0.02210 0.01964 = 0.01936 -0.00490 0.00238 -0.00070 O6 4 0.233568 0.509059 0.590547 11.00000 0.05794 0.02107 = 0.03098 -0.00445 0.01123 0.00517 O5 4 0.768018 0.263184 0.408967 11.00000 0.06075 0.01893 = 0.02858 0.00175 -0.00403 0.00312 O4 4 0.810546 0.264395 0.287681 11.00000 0.02878 0.03876 = 0.04339 0.01482 -0.00222 -0.00707 O3 4 0.857046 0.041065 0.614186 11.00000 0.05739 0.04497 = 0.03796 0.01089 -0.02685 -0.01142 O2 4 0.284489 0.201495 0.650706 11.00000 0.04738 0.03706 = 0.03169 -0.00611 -0.00559 0.01314 O1 4 0.712421 0.079188 0.617043 11.00000 0.06131 0.04823 = 0.04412 -0.02813 0.03112 -0.02651 N3 3 0.176986 0.266254 0.522114 11.00000 0.02433 0.02004 = 0.02405 0.00368 -0.00083 -0.00030 N2 3 0.788147 0.231730 0.453956 11.00000 0.03122 0.02291 = 0.02505 0.00078 0.00159 -0.00127 C85 1 0.573085 0.184300 0.443459 11.00000 0.02022 0.02339 = 0.02291 -0.00040 0.00300 0.00154 C84 1 0.398444 0.263177 0.494680 11.00000 0.01813 0.02392 = 0.02054 -0.00064 0.00051 0.00194 AFIX 43 H84 2 0.357967 0.263414 0.470255 11.00000 -1.20000 AFIX 0 C83 1 0.340540 0.318701 0.565342 11.00000 0.01873 0.02369 = 0.02004 0.00007 0.00206 0.00045 C86 1 0.167430 0.248465 0.469493 11.00000 0.02133 0.02725 = 0.02105 -0.00117 0.00192 -0.00061 C82 1 0.402001 0.289855 0.547021 11.00000 0.02036 0.02454 = 0.02162 -0.00031 0.00205 0.00211 C81 1 0.636773 0.161003 0.422896 11.00000 0.01982 0.02140 = 0.02324 0.00177 0.00253 0.00185 C80 1 0.812771 0.217696 0.554344 11.00000 0.02375 0.03042 = 0.02868 -0.00596 0.00427 -0.00224 C79 1 0.665577 0.034499 0.242240 11.00000 0.03106 0.02685 = 0.02065 -0.00608 0.00012 -0.00056 AFIX 13 H79 2 0.691622 0.046142 0.209280 11.00000 -1.20000 AFIX 0 C78 1 0.575435 0.209316 0.496676 11.00000 0.01981 0.02387 = 0.02192 -0.00067 0.00011 0.00133 AFIX 43 H78 2 0.616045 0.209396 0.520929 11.00000 -1.20000 AFIX 0 C77 1 0.454123 0.207569 0.424257 11.00000 0.01991 0.02510 = 0.02096 -0.00068 -0.00052 0.00224 AFIX 43 H77 2 0.413217 0.205787 0.400503 11.00000 -1.20000 AFIX 0 C76 1 0.455996 0.235286 0.477605 11.00000 0.01895 0.02432 = 0.02101 -0.00100 0.00058 0.00171 C75 1 0.517396 0.234883 0.515213 11.00000 0.01971 0.02427 = 0.02114 -0.00080 0.00109 0.00253 C74 1 0.585990 0.029577 0.410328 11.00000 0.02545 0.02597 = 0.03324 -0.00006 -0.00017 -0.00211 AFIX 13 H74 2 0.583338 0.052757 0.376427 11.00000 -1.20000 AFIX 0 C72 1 0.511230 0.183196 0.406619 11.00000 0.02178 0.02497 = 0.02228 -0.00207 0.00125 0.00237 AFIX 43 H72 2 0.509374 0.166016 0.370634 11.00000 -1.20000 AFIX 0 C71 1 0.518511 0.262173 0.569371 11.00000 0.01999 0.02600 = 0.02201 -0.00213 -0.00149 0.00210 AFIX 43 H71 2 0.558142 0.261616 0.594852 11.00000 -1.20000 AFIX 0 C70 1 0.948553 0.136158 0.468115 11.00000 0.01982 0.03328 = 0.02962 -0.00415 0.00143 0.00188 AFIX 13 H70 2 0.946165 0.108039 0.496092 11.00000 -1.20000 AFIX 0 C69 1 0.797961 0.252960 0.506292 11.00000 0.02774 0.02838 = 0.02919 -0.00482 0.00598 0.00049 C68 1 0.310177 0.274213 0.758457 11.00000 0.02568 0.03689 = 0.02033 0.00662 -0.00082 0.00320 AFIX 13 H68 2 0.301181 0.237902 0.760951 11.00000 -1.20000 AFIX 0 C67 1 0.729268 -0.044186 0.546665 11.00000 0.04307 0.02204 = 0.02683 0.00231 0.00448 -0.00297 AFIX 13 H67 2 0.732194 -0.066654 0.512464 11.00000 -1.20000 AFIX 0 C66 1 0.120640 0.376913 0.713416 11.00000 0.02238 0.03829 = 0.02904 -0.00004 0.00172 0.00367 AFIX 13 H66 2 0.108807 0.345031 0.693176 11.00000 -1.20000 AFIX 0 C65 1 0.463279 0.289060 0.584962 11.00000 0.02096 0.02743 = 0.02137 -0.00276 -0.00034 0.00251 AFIX 43 H65 2 0.465583 0.306949 0.620476 11.00000 -1.20000 AFIX 0 C64 1 0.650964 0.196775 0.222990 11.00000 0.03240 0.03383 = 0.02414 0.00286 0.00039 0.00673 AFIX 13 H64 2 0.651408 0.233097 0.214771 11.00000 -1.20000 AFIX 0 C63 1 0.862279 0.108523 0.273442 11.00000 0.02193 0.03621 = 0.02771 0.00388 0.00367 0.00255 AFIX 13 H63 2 0.879285 0.126637 0.309366 11.00000 -1.20000 AFIX 0 C62 1 0.386024 0.281600 0.753185 11.00000 0.02928 0.03490 = 0.02927 0.00507 -0.00184 0.00277 AFIX 137 H62A 2 0.399487 0.264979 0.718059 11.00000 -1.50000 H62B 2 0.411126 0.267518 0.787384 11.00000 -1.50000 H62C 2 0.395876 0.317020 0.750746 11.00000 -1.50000 AFIX 0 C61 1 0.413433 0.458100 0.596076 11.00000 0.02467 0.04864 = 0.02667 0.00198 -0.00290 -0.01124 AFIX 13 H61 2 0.406259 0.440520 0.633312 11.00000 -1.20000 AFIX 0 C60 1 0.777421 -0.063529 0.596219 11.00000 0.04136 0.02088 = 0.03320 0.00667 0.00634 0.00108 AFIX 137 H60A 2 0.823448 -0.064159 0.583631 11.00000 -1.50000 H60B 2 0.764008 -0.097052 0.606701 11.00000 -1.50000 H60C 2 0.775646 -0.041763 0.630060 11.00000 -1.50000 AFIX 0 C59 1 0.832593 0.233956 0.617045 11.00000 0.04087 0.03141 = 0.02692 -0.00546 0.00319 -0.00221 AFIX 137 H59A 2 0.794923 0.227877 0.641293 11.00000 -1.50000 H59B 2 0.843478 0.269308 0.617600 11.00000 -1.50000 H59C 2 0.872027 0.215062 0.632256 11.00000 -1.50000 AFIX 0 C58 1 0.338690 0.431747 0.760064 11.00000 0.03436 0.03642 = 0.02035 -0.00321 0.00078 -0.00060 AFIX 13 H58 2 0.314587 0.417357 0.792761 11.00000 -1.20000 AFIX 0 C57 1 0.081550 0.486001 0.374691 11.00000 0.02739 0.03814 = 0.03333 -0.00200 -0.00351 0.00247 AFIX 13 H57 2 0.077977 0.520530 0.359196 11.00000 -1.20000 AFIX 0 C56 1 0.344274 0.393315 0.364517 11.00000 0.03352 0.03346 = 0.03900 -0.00108 0.00375 0.00327 AFIX 13 H56 2 0.364032 0.404223 0.327911 11.00000 -1.20000 AFIX 0 C55 1 0.578191 0.181593 0.233338 11.00000 0.03494 0.04117 = 0.02707 0.00137 -0.00432 0.00829 AFIX 137 H55A 2 0.576956 0.146308 0.242905 11.00000 -1.50000 H55B 2 0.549005 0.187899 0.198075 11.00000 -1.50000 H55C 2 0.562283 0.200909 0.265622 11.00000 -1.50000 AFIX 0 C54 1 0.974838 0.182026 0.501796 11.00000 0.02518 0.04202 = 0.04691 -0.01015 -0.00164 0.00105 AFIX 137 H54A 2 0.974616 0.210454 0.475421 11.00000 -1.50000 H54B 2 1.020931 0.175905 0.518088 11.00000 -1.50000 H54C 2 0.945744 0.188996 0.533378 11.00000 -1.50000 AFIX 0 C53 1 0.703410 -0.009028 0.272570 11.00000 0.03955 0.02255 = 0.03639 -0.00732 0.00104 0.00294 AFIX 137 H53A 2 0.748386 0.001871 0.287363 11.00000 -1.50000 H53B 2 0.707651 -0.036006 0.244684 11.00000 -1.50000 H53C 2 0.678294 -0.020680 0.304987 11.00000 -1.50000 AFIX 0 C52 1 0.861945 -0.035923 0.416678 11.00000 0.03138 0.03095 = 0.03172 0.00014 0.00873 0.00327 AFIX 13 H52 2 0.877301 -0.036136 0.376290 11.00000 -1.20000 AFIX 0 C51 1 0.284281 0.299297 0.812787 11.00000 0.03146 0.03875 = 0.02455 0.00596 0.00349 0.00356 AFIX 137 H51A 2 0.293748 0.334837 0.811659 11.00000 -1.50000 H51B 2 0.307094 0.284881 0.847873 11.00000 -1.50000 H51C 2 0.235571 0.294085 0.813296 11.00000 -1.50000 AFIX 0 C50 1 0.100137 0.373305 0.777409 11.00000 0.03095 0.05744 = 0.03988 0.00921 0.01278 0.00520 AFIX 137 H50A 2 0.125235 0.346369 0.797438 11.00000 -1.50000 H50B 2 0.051689 0.366716 0.777381 11.00000 -1.50000 H50C 2 0.110619 0.404566 0.797571 11.00000 -1.50000 AFIX 0 C49 1 0.035227 0.452368 0.335283 11.00000 0.03288 0.05763 = 0.03575 -0.01101 -0.00744 -0.00068 AFIX 137 H49A 2 0.049281 0.453640 0.295423 11.00000 -1.50000 H49B 2 -0.011463 0.463838 0.335779 11.00000 -1.50000 H49C 2 0.038459 0.418275 0.349629 11.00000 -1.50000 AFIX 0 C48 1 0.604810 0.289407 0.341396 11.00000 0.03204 0.03369 = 0.03460 0.00431 0.00441 0.00280 AFIX 13 H48 2 0.583603 0.256366 0.347031 11.00000 -1.20000 AFIX 0 C47 1 0.223768 0.569938 0.415080 11.00000 0.03796 0.02436 = 0.04715 0.00473 0.00160 -0.00165 AFIX 137 H47A 2 0.221751 0.553983 0.376835 11.00000 -1.50000 H47B 2 0.238851 0.604232 0.411466 11.00000 -1.50000 H47C 2 0.178923 0.569503 0.430145 11.00000 -1.50000 AFIX 0 C46 1 0.273084 0.542157 0.456660 11.00000 0.04170 0.03369 = 0.05367 0.00920 -0.00691 -0.00868 AFIX 13 H46 2 0.273664 0.560464 0.494396 11.00000 -1.20000 AFIX 0 C45 1 0.245694 0.589798 0.636381 11.00000 0.04231 0.03300 = 0.05006 -0.00970 -0.00193 0.00193 AFIX 137 H45A 2 0.284924 0.577774 0.660408 11.00000 -1.50000 H45B 2 0.221991 0.614768 0.658018 11.00000 -1.50000 H45C 2 0.260637 0.604531 0.600653 11.00000 -1.50000 AFIX 0 C44 1 0.169602 0.193193 0.454864 11.00000 0.03494 0.02945 = 0.02490 -0.00624 0.00154 -0.00265 AFIX 137 H44A 2 0.197354 0.175820 0.485212 11.00000 -1.50000 H44B 2 0.189077 0.188727 0.417347 11.00000 -1.50000 H44C 2 0.123763 0.179708 0.452683 11.00000 -1.50000 AFIX 0 C43 1 0.593518 0.020692 0.218395 11.00000 0.03999 0.03544 = 0.03178 -0.01126 -0.00454 -0.00202 AFIX 137 H43A 2 0.568284 0.007651 0.250036 11.00000 -1.50000 H43B 2 0.595812 -0.004513 0.188058 11.00000 -1.50000 H43C 2 0.570727 0.050174 0.201957 11.00000 -1.50000 AFIX 0 C42 1 0.994911 0.120597 0.419200 11.00000 0.02176 0.04132 = 0.04149 -0.00764 -0.00004 0.00505 AFIX 137 H42A 2 0.975613 0.091623 0.398630 11.00000 -1.50000 H42B 2 1.039916 0.112435 0.436608 11.00000 -1.50000 H42C 2 0.998247 0.147986 0.391717 11.00000 -1.50000 AFIX 0 C41 1 0.414106 0.434229 0.779101 11.00000 0.04262 0.04781 = 0.04198 -0.01577 -0.00884 0.00055 AFIX 137 H41A 2 0.431790 0.400642 0.785021 11.00000 -1.50000 H41B 2 0.420537 0.452864 0.815525 11.00000 -1.50000 H41C 2 0.438157 0.450767 0.748917 11.00000 -1.50000 AFIX 0 C40 1 0.880236 0.139087 0.218145 11.00000 0.02947 0.04728 = 0.03830 0.01472 0.00715 0.00009 AFIX 137 H40A 2 0.861446 0.122407 0.182905 11.00000 -1.50000 H40B 2 0.929313 0.141406 0.217213 11.00000 -1.50000 H40C 2 0.861076 0.172388 0.220050 11.00000 -1.50000 AFIX 0 C39 1 0.791114 0.308526 0.515262 11.00000 0.04832 0.03018 = 0.03335 -0.00311 0.00127 0.00012 AFIX 137 H39A 2 0.802618 0.325958 0.480040 11.00000 -1.50000 H39B 2 0.821725 0.319002 0.548142 11.00000 -1.50000 H39C 2 0.744597 0.316349 0.523372 11.00000 -1.50000 AFIX 0 C38 1 0.198010 0.546482 0.620833 11.00000 0.04204 0.03140 = 0.03108 -0.00624 0.00592 -0.00206 AFIX 13 H38 2 0.183980 0.531740 0.657895 11.00000 -1.20000 AFIX 0 C37 1 0.678419 0.169163 0.169930 11.00000 0.04321 0.03888 = 0.02166 0.00136 0.00219 0.01066 AFIX 137 H37A 2 0.723860 0.181124 0.163725 11.00000 -1.50000 H37B 2 0.648596 0.175522 0.135060 11.00000 -1.50000 H37C 2 0.680001 0.133545 0.177764 11.00000 -1.50000 AFIX 0 C36 1 0.346257 0.179027 0.634486 11.00000 0.03801 0.03661 = 0.03946 -0.00175 -0.00076 0.00779 AFIX 13 H36 2 0.379103 0.205831 0.626719 11.00000 -1.20000 AFIX 0 C35 1 0.398340 0.400344 0.415191 11.00000 0.03572 0.04369 = 0.05147 -0.00379 -0.00157 0.00358 AFIX 137 H35A 2 0.410165 0.435448 0.418766 11.00000 -1.50000 H35B 2 0.438580 0.381169 0.407563 11.00000 -1.50000 H35C 2 0.380619 0.388880 0.451434 11.00000 -1.50000 AFIX 0 C34 1 0.549643 -0.019645 0.392212 11.00000 0.03746 0.03471 = 0.04157 0.00127 -0.00363 -0.00757 AFIX 137 H34A 2 0.571591 -0.034568 0.359737 11.00000 -1.50000 H34B 2 0.502298 -0.012824 0.380233 11.00000 -1.50000 H34C 2 0.552171 -0.042514 0.425267 11.00000 -1.50000 AFIX 0 C33 1 0.892577 0.056004 0.274469 11.00000 0.03445 0.04622 = 0.04525 0.00850 0.00712 0.01133 AFIX 137 H33A 2 0.881601 0.039060 0.310163 11.00000 -1.50000 H33B 2 0.941636 0.058171 0.273260 11.00000 -1.50000 H33C 2 0.873745 0.037407 0.240635 11.00000 -1.50000 AFIX 0 C32 1 0.084537 0.419324 0.679374 11.00000 0.03334 0.04778 = 0.04237 0.00940 0.00794 0.01158 AFIX 137 H32A 2 0.093679 0.450613 0.699886 11.00000 -1.50000 H32B 2 0.035882 0.413098 0.676160 11.00000 -1.50000 H32C 2 0.101056 0.421275 0.640394 11.00000 -1.50000 AFIX 0 C31 1 0.129896 0.277297 0.361396 11.00000 0.03467 0.03055 = 0.02632 -0.00109 -0.00364 -0.00310 AFIX 137 H31A 2 0.094095 0.301129 0.350478 11.00000 -1.50000 H31B 2 0.111583 0.243668 0.358607 11.00000 -1.50000 H31C 2 0.166212 0.280699 0.335085 11.00000 -1.50000 AFIX 0 C30 1 0.655697 -0.042978 0.562727 11.00000 0.04255 0.03877 = 0.03961 0.01405 -0.00173 -0.00485 AFIX 137 H30A 2 0.651522 -0.020333 0.595462 11.00000 -1.50000 H30B 2 0.641846 -0.076261 0.573750 11.00000 -1.50000 H30C 2 0.626758 -0.031567 0.529224 11.00000 -1.50000 AFIX 0 C29 1 0.882537 0.273597 0.289862 11.00000 0.03565 0.04665 = 0.08789 0.02523 -0.00246 -0.00906 AFIX 13 H29 2 0.898219 0.261154 0.252252 11.00000 -1.20000 AFIX 0 C28 1 0.471638 0.432818 0.566669 11.00000 0.02877 0.05702 = 0.04528 -0.00417 -0.00324 -0.00327 AFIX 137 H28A 2 0.460013 0.398162 0.558565 11.00000 -1.50000 H28B 2 0.512798 0.434384 0.592602 11.00000 -1.50000 H28C 2 0.479085 0.449842 0.530154 11.00000 -1.50000 AFIX 0 C27 1 0.134076 0.562322 0.584250 11.00000 0.04067 0.04738 = 0.05301 -0.01777 0.00056 -0.00012 AFIX 137 H27A 2 0.146743 0.578838 0.548795 11.00000 -1.50000 H27B 2 0.107957 0.585154 0.606828 11.00000 -1.50000 H27C 2 0.106747 0.533079 0.573792 11.00000 -1.50000 AFIX 0 C26 1 0.061051 0.486375 0.438509 11.00000 0.03867 0.05686 = 0.03591 -0.00891 0.00548 -0.00819 AFIX 137 H26A 2 0.061319 0.452469 0.453535 11.00000 -1.50000 H26B 2 0.015736 0.500382 0.439739 11.00000 -1.50000 H26C 2 0.093177 0.506511 0.462484 11.00000 -1.50000 AFIX 0 C25 1 0.553201 0.054616 0.462470 11.00000 0.04055 0.03295 = 0.04578 0.00417 0.01492 0.00132 AFIX 137 H25A 2 0.551643 0.030901 0.494487 11.00000 -1.50000 H25B 2 0.507320 0.065243 0.450062 11.00000 -1.50000 H25C 2 0.580071 0.083413 0.475573 11.00000 -1.50000 AFIX 0 C24 1 0.863377 -0.089516 0.439308 11.00000 0.04459 0.04105 = 0.04660 0.00536 0.00781 0.01043 AFIX 137 H24A 2 0.850047 -0.090028 0.479414 11.00000 -1.50000 H24B 2 0.909051 -0.102897 0.438168 11.00000 -1.50000 H24C 2 0.831944 -0.109731 0.414743 11.00000 -1.50000 AFIX 0 C23 1 0.705188 0.135440 0.698430 11.00000 0.05533 0.07446 = 0.05020 -0.03065 0.01795 -0.01011 AFIX 137 H23A 2 0.700348 0.107694 0.725159 11.00000 -1.50000 H23B 2 0.681760 0.164450 0.712573 11.00000 -1.50000 H23C 2 0.753092 0.143147 0.696309 11.00000 -1.50000 AFIX 0 C22 1 0.375653 0.147627 0.685990 11.00000 0.05542 0.03692 = 0.05379 0.00088 -0.00908 0.01409 AFIX 137 H22A 2 0.380269 0.168120 0.721102 11.00000 -1.50000 H22B 2 0.419993 0.134949 0.677317 11.00000 -1.50000 H22C 2 0.345390 0.119843 0.692306 11.00000 -1.50000 AFIX 0 C21 1 0.333318 0.148051 0.579139 11.00000 0.05471 0.04564 = 0.05036 -0.00883 0.00020 0.01574 AFIX 137 H21A 2 0.298409 0.123370 0.585146 11.00000 -1.50000 H21B 2 0.375016 0.131280 0.570194 11.00000 -1.50000 H21C 2 0.318257 0.169702 0.546695 11.00000 -1.50000 AFIX 0 C20 1 0.308591 0.482935 0.745745 11.00000 0.06007 0.03577 = 0.03700 -0.01367 -0.00079 -0.00199 AFIX 137 H20A 2 0.333014 0.498350 0.715020 11.00000 -1.50000 H20B 2 0.312598 0.503739 0.780621 11.00000 -1.50000 H20C 2 0.260940 0.479401 0.732450 11.00000 -1.50000 AFIX 0 C19 1 0.427658 0.513234 0.609360 11.00000 0.03233 0.05294 = 0.03916 -0.00208 -0.00072 -0.01034 AFIX 137 H19A 2 0.442645 0.529512 0.574558 11.00000 -1.50000 H19B 2 0.462946 0.516004 0.641074 11.00000 -1.50000 H19C 2 0.386412 0.529178 0.620878 11.00000 -1.50000 AFIX 0 C18 1 0.609994 0.316842 0.400048 11.00000 0.04169 0.04397 = 0.04896 0.00562 0.01260 -0.00026 AFIX 137 H18A 2 0.639902 0.298504 0.427982 11.00000 -1.50000 H18B 2 0.565121 0.319425 0.414806 11.00000 -1.50000 H18C 2 0.628259 0.350060 0.394693 11.00000 -1.50000 AFIX 0 C17 1 0.322525 0.338874 0.356813 11.00000 0.03962 0.03624 = 0.05296 -0.00963 -0.00361 0.00529 AFIX 137 H17A 2 0.302774 0.327365 0.392150 11.00000 -1.50000 H17B 2 0.361911 0.318565 0.349707 11.00000 -1.50000 H17C 2 0.289059 0.336073 0.323685 11.00000 -1.50000 AFIX 0 C16 1 0.344307 0.541358 0.440572 11.00000 0.04148 0.04593 = 0.06166 0.02016 0.00807 -0.00428 AFIX 137 H16A 2 0.372384 0.524188 0.470873 11.00000 -1.50000 H16B 2 0.360521 0.575349 0.436785 11.00000 -1.50000 H16C 2 0.346867 0.524013 0.403475 11.00000 -1.50000 AFIX 0 C15 1 0.032134 0.346354 0.533631 11.00000 0.02379 0.09354 = 0.04499 0.00099 0.00159 -0.01722 AFIX 13 H15 2 0.008706 0.377275 0.544891 11.00000 -1.20000 AFIX 0 C14 1 0.909545 -0.001900 0.454238 11.00000 0.03333 0.05305 = 0.06015 -0.01585 0.00375 -0.00141 AFIX 137 H14A 2 0.906880 0.031803 0.438615 11.00000 -1.50000 H14B 2 0.955907 -0.014054 0.453659 11.00000 -1.50000 H14C 2 0.896107 -0.001821 0.494316 11.00000 -1.50000 AFIX 0 C13 1 0.674682 0.121501 0.638225 11.00000 0.04956 0.08121 = 0.05255 -0.03112 0.00941 -0.01147 AFIX 13 H13 2 0.683205 0.149980 0.612038 11.00000 -1.20000 AFIX 0 C12 1 0.560646 0.318510 0.294203 11.00000 0.04279 0.05297 = 0.06031 0.01472 0.00819 0.01392 AFIX 137 H12A 2 0.580595 0.351141 0.288541 11.00000 -1.50000 H12B 2 0.515008 0.322501 0.306979 11.00000 -1.50000 H12C 2 0.558625 0.300146 0.257478 11.00000 -1.50000 AFIX 0 C11 1 0.004765 0.337075 0.473500 11.00000 0.03804 0.07691 = 0.05277 0.00423 -0.00786 -0.01278 AFIX 137 H11A 2 0.019600 0.363329 0.448032 11.00000 -1.50000 H11B 2 -0.044583 0.336654 0.472186 11.00000 -1.50000 H11C 2 0.021091 0.305076 0.460322 11.00000 -1.50000 AFIX 0 C10 1 0.139375 0.141949 0.717095 11.00000 0.07649 0.05664 = 0.07178 0.01296 0.00651 -0.01454 AFIX 137 H10A 2 0.183435 0.136285 0.701764 11.00000 -1.50000 H10B 2 0.110811 0.112784 0.709656 11.00000 -1.50000 H10C 2 0.145327 0.147916 0.759066 11.00000 -1.50000 AFIX 0 C9 1 0.015773 0.309653 0.579888 11.00000 0.04863 0.09220 = 0.04911 0.00256 -0.00234 -0.02829 AFIX 137 H9A 2 0.047109 0.281702 0.579605 11.00000 -1.50000 H9B 2 -0.030480 0.297683 0.572043 11.00000 -1.50000 H9C 2 0.020064 0.325742 0.618056 11.00000 -1.50000 AFIX 0 C8 1 0.599583 0.112333 0.632901 11.00000 0.05898 0.09183 = 0.06328 -0.02643 0.00903 -0.01449 AFIX 137 H8A 2 0.585094 0.104945 0.592319 11.00000 -1.50000 H8B 2 0.576011 0.141866 0.645442 11.00000 -1.50000 H8C 2 0.588926 0.084240 0.657489 11.00000 -1.50000 AFIX 0 C7 1 0.920864 0.244500 0.337253 11.00000 0.04149 0.06497 = 0.09558 0.02824 -0.01332 -0.01319 AFIX 137 H7A 2 0.909389 0.256807 0.375290 11.00000 -1.50000 H7B 2 0.969378 0.248336 0.333637 11.00000 -1.50000 H7C 2 0.908718 0.209457 0.333614 11.00000 -1.50000 AFIX 0 C6 1 0.105247 0.187874 0.686541 11.00000 0.06188 0.06414 = 0.09395 0.01905 -0.00122 -0.01983 AFIX 13 H6 2 0.099539 0.178455 0.644523 11.00000 -1.20000 AFIX 0 C5 1 0.871936 0.042426 0.719835 11.00000 0.05613 0.18251 = 0.04069 0.01530 -0.00976 -0.00712 AFIX 137 H5A 2 0.832861 0.064551 0.719068 11.00000 -1.50000 H5B 2 0.904424 0.051935 0.751827 11.00000 -1.50000 H5C 2 0.857221 0.008292 0.725543 11.00000 -1.50000 AFIX 0 C4 1 0.904333 0.046232 0.663663 11.00000 0.05345 0.18163 = 0.05518 0.01661 -0.01562 -0.01589 C3 1 0.039566 0.200366 0.701322 11.00000 0.07748 0.08321 = 0.09589 0.01138 0.01974 -0.01478 AFIX 137 H3A 2 0.041047 0.210546 0.742184 11.00000 -1.50000 H3B 2 0.009950 0.171572 0.695429 11.00000 -1.50000 H3C 2 0.022188 0.227637 0.676596 11.00000 -1.50000 AFIX 0 C2 1 0.895998 0.327231 0.291075 11.00000 0.05147 0.06187 = 0.13009 0.02069 -0.00601 -0.01176 AFIX 137 H2A 2 0.867654 0.343499 0.260231 11.00000 -1.50000 H2B 2 0.943573 0.333134 0.284901 11.00000 -1.50000 H2C 2 0.885711 0.340701 0.328898 11.00000 -1.50000 AFIX 0 C1 1 0.966383 0.048276 0.656390 11.00000 0.06602 0.21309 = 0.06179 0.00542 -0.00725 -0.01081 AFIX 93 H1A 2 0.981568 0.046397 0.618334 11.00000 -1.20000 H1B 2 0.998006 0.051697 0.688959 11.00000 -1.20000 AFIX 0 C87 1 0.157585 0.287247 0.423658 11.00000 0.02076 0.03226 = 0.02451 -0.00564 0.00026 0.00026 HKLF 4 REM a_a.res in P2(1)/c REM R1 = 0.0771 for 14024 Fo > 4sig(Fo) and 0.1024 for all 18245 data REM 1272 parameters refined using 876 restraints END WGHT 0.0281 83.7313 REM Highest difference peak 1.005, deepest hole -0.895, 1-sigma level 0.103 Q1 1 0.0457 0.1815 0.6548 11.00000 0.05 1.01 Q2 1 0.9589 0.0845 0.6556 11.00000 0.05 0.83 Q3 1 0.7420 0.0311 0.5634 11.00000 0.05 0.82 Q4 1 0.3412 0.5616 0.4810 11.00000 0.05 0.74 Q5 1 0.2628 0.4605 0.4230 11.00000 0.05 0.73 Q6 1 0.7949 0.1486 0.3167 11.00000 0.05 0.72 Q7 1 0.7862 0.0670 0.4538 11.00000 0.05 0.71 Q8 1 0.8952 0.0704 0.6680 11.00000 0.05 0.68 Q9 1 0.2177 0.4358 0.5356 11.00000 0.05 0.67 Q10 1 0.8774 0.3025 0.3243 11.00000 0.05 0.59 Q11 1 -0.0180 0.3698 0.5110 11.00000 0.05 0.58 Q12 1 0.8739 0.2901 0.3323 11.00000 0.05 0.58 Q13 1 0.7806 0.0689 0.6947 11.00000 0.05 0.57 Q14 1 0.2573 0.3661 0.7860 11.00000 0.05 0.56 Q15 1 0.9557 0.0012 0.6596 11.00000 0.05 0.56 Q16 1 0.9148 0.0215 0.6514 11.00000 0.05 0.55 Q17 1 0.2586 0.1374 0.6648 11.00000 0.05 0.54 Q18 1 0.7422 0.0358 0.3199 11.00000 0.05 0.54 Q19 1 -0.0117 0.3480 0.5825 11.00000 0.05 0.54 Q20 1 0.6873 0.1595 0.5951 11.00000 0.05 0.54 ; _shelx_res_checksum 15118 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Ti10 Ti 0.79028(5) 0.14718(4) 0.44240(4) 0.0169(2) Uani 1 1 d . . Ti9 Ti 0.74406(5) 0.03299(4) 0.44320(4) 0.0175(2) Uani 1 1 d . . Ti8 Ti 0.19281(5) 0.34943(4) 0.54081(5) 0.0181(2) Uani 1 1 d . . Ti7 Ti 0.26082(5) 0.36422(4) 0.66892(4) 0.0183(2) Uani 1 1 d . . Ti6 Ti 0.26150(5) 0.45741(4) 0.54964(5) 0.0197(3) Uani 1 1 d . . Ti5 Ti 0.72083(5) 0.12049(4) 0.31798(4) 0.0184(2) Uani 1 1 d . . Ti4 Ti 0.21411(6) 0.43451(4) 0.41614(5) 0.0207(3) Uani 1 1 d . . Ti3 Ti 0.22024(6) 0.25000(4) 0.64778(5) 0.0235(3) Uani 1 1 d . . Ti2 Ti 0.74321(6) 0.23826(4) 0.32846(5) 0.0244(3) Uani 1 1 d . . Ti1 Ti 0.78385(6) 0.06721(5) 0.57362(5) 0.0239(3) Uani 1 1 d . . O36 O 0.7843(2) 0.08563(16) 0.49304(16) 0.0206(9) Uani 1 1 d . . O35 O 0.6359(2) 0.14552(15) 0.36997(17) 0.0193(9) Uani 1 1 d . . O34 O 0.2343(2) 0.40307(16) 0.59888(17) 0.0209(9) Uani 1 1 d . . O33 O 0.29093(19) 0.32359(16) 0.52696(16) 0.0194(9) Uani 1 1 d . . O32 O 0.7497(2) 0.00665(16) 0.52915(17) 0.0231(9) Uani 1 1 d . . O31 O 0.3429(2) 0.33497(17) 0.61776(17) 0.0228(10) Uani 1 1 d . . O30 O 0.2162(2) 0.41004(15) 0.49417(16) 0.0199(9) Uani 1 1 d . . O29 O 0.2023(2) 0.31616(15) 0.61754(17) 0.0198(9) Uani 1 1 d . . O28 O 0.75659(19) 0.08807(15) 0.38952(16) 0.0180(9) Uani 1 1 d . . O27 O 0.8821(2) 0.14518(17) 0.44175(17) 0.0228(10) Uani 1 1 d . . O26 O 0.1506(2) 0.46942(16) 0.37175(18) 0.0257(10) Uani 1 1 d . . O25 O 0.2494(2) 0.49198(17) 0.46909(18) 0.0265(10) Uani 1 1 d . . O24 O 0.6600(2) 0.07551(16) 0.28374(17) 0.0223(9) Uani 1 1 d . U O23 O 0.6963(2) 0.18731(17) 0.27511(17) 0.0246(10) Uani 1 1 d . . O22 O 0.2717(2) 0.29371(17) 0.70637(17) 0.0243(10) Uani 1 1 d . . O21 O 0.1932(2) 0.38390(17) 0.71424(18) 0.0240(10) Uani 1 1 d . U O20 O 0.68900(19) 0.16003(16) 0.46003(17) 0.0196(9) Uani 1 1 d . . O19 O 0.7718(2) 0.17645(16) 0.36452(17) 0.0206(9) Uani 1 1 d . . O18 O 0.2861(2) 0.42424(17) 0.37301(19) 0.0280(10) Uani 1 1 d . . O17 O 0.1018(2) 0.35939(17) 0.53899(18) 0.0249(10) Uani 1 1 d . . O16 O 0.7897(2) 0.10454(17) 0.27237(17) 0.0239(10) Uani 1 1 d . . O15 O 0.1648(2) 0.36989(16) 0.40187(17) 0.0261(10) Uani 1 1 d . . O14 O 0.8200(2) 0.13696(17) 0.58337(17) 0.0272(10) Uani 1 1 d . . O13 O 0.3525(2) 0.45336(19) 0.55708(19) 0.0320(11) Uani 1 1 d . . O12 O 0.6555(2) 0.01892(18) 0.42673(19) 0.0298(11) Uani 1 1 d . . O11 O 0.7933(2) -0.01747(16) 0.41398(18) 0.0265(10) Uani 1 1 d . . O10 O 0.1902(2) 0.23080(17) 0.56601(18) 0.0312(11) Uani 1 1 d . . O9 O 0.3285(2) 0.39924(17) 0.71043(17) 0.0238(10) Uani 1 1 d . . O8 O 0.1502(3) 0.22849(19) 0.6881(2) 0.0375(12) Uani 1 1 d . . O7 O 0.6713(2) 0.28184(17) 0.3211(2) 0.0326(11) Uani 1 1 d . U N4 N 0.1736(2) 0.3328(2) 0.4426(2) 0.0215(11) Uani 1 1 d . . N1 N 0.8068(2) 0.17057(19) 0.5394(2) 0.0203(11) Uani 1 1 d . . O6 O 0.2336(3) 0.50906(18) 0.5905(2) 0.0363(12) Uani 1 1 d . . O5 O 0.7680(3) 0.26318(17) 0.4090(2) 0.0364(12) Uani 1 1 d . . O4 O 0.8105(2) 0.26440(19) 0.2877(2) 0.0372(12) Uani 1 1 d . . O3 O 0.8570(3) 0.0411(2) 0.6142(2) 0.0482(15) Uani 1 1 d . . O2 O 0.2845(3) 0.20150(19) 0.6507(2) 0.0391(12) Uani 1 1 d . . O1 O 0.7124(3) 0.0792(2) 0.6170(2) 0.0499(15) Uani 1 1 d . . N3 N 0.1770(3) 0.2663(2) 0.5221(2) 0.0229(12) Uani 1 1 d . . N2 N 0.7881(3) 0.2317(2) 0.4540(2) 0.0264(12) Uani 1 1 d . . C85 C 0.5731(3) 0.1843(2) 0.4435(3) 0.0221(9) Uani 1 1 d . U C84 C 0.3984(3) 0.2632(2) 0.4947(3) 0.0209(8) Uani 1 1 d . U H84 H 0.3580 0.2634 0.4703 0.025 Uiso 1 1 calc R U C83 C 0.3405(3) 0.3187(2) 0.5653(3) 0.0208(10) Uani 1 1 d . U C86 C 0.1674(3) 0.2485(3) 0.4695(3) 0.0232(12) Uani 1 1 d . U C82 C 0.4020(3) 0.2899(2) 0.5470(3) 0.0221(9) Uani 1 1 d . U C81 C 0.6368(3) 0.1610(2) 0.4229(3) 0.0214(9) Uani 1 1 d . U C80 C 0.8128(3) 0.2177(3) 0.5543(3) 0.0275(13) Uani 1 1 d . U C79 C 0.6656(3) 0.0345(3) 0.2422(3) 0.0263(14) Uani 1 1 d . U H79 H 0.6916 0.0461 0.2093 0.032 Uiso 1 1 calc R U C78 C 0.5754(3) 0.2093(2) 0.4967(3) 0.0219(8) Uani 1 1 d . U H78 H 0.6160 0.2094 0.5209 0.026 Uiso 1 1 calc R U C77 C 0.4541(3) 0.2076(2) 0.4243(3) 0.0221(8) Uani 1 1 d . U H77 H 0.4132 0.2058 0.4005 0.026 Uiso 1 1 calc R U C76 C 0.4560(3) 0.2353(2) 0.4776(3) 0.0215(8) Uani 1 1 d . U C75 C 0.5174(3) 0.2349(2) 0.5152(3) 0.0217(8) Uani 1 1 d . U C74 C 0.5860(3) 0.0296(3) 0.4103(3) 0.0283(13) Uani 1 1 d . U H74 H 0.5833 0.0528 0.3764 0.034 Uiso 1 1 calc R U C72 C 0.5112(3) 0.1832(2) 0.4066(3) 0.0230(9) Uani 1 1 d . U H72 H 0.5094 0.1660 0.3706 0.028 Uiso 1 1 calc R U C71 C 0.5185(3) 0.2622(2) 0.5694(3) 0.0228(8) Uani 1 1 d . U H71 H 0.5581 0.2616 0.5949 0.027 Uiso 1 1 calc R U C70 C 0.9486(3) 0.1362(3) 0.4681(3) 0.0276(14) Uani 1 1 d . U H70 H 0.9462 0.1080 0.4961 0.033 Uiso 1 1 calc R U C69 C 0.7980(3) 0.2530(3) 0.5063(3) 0.0282(13) Uani 1 1 d . U C68 C 0.3102(3) 0.2742(3) 0.7585(3) 0.0278(14) Uani 1 1 d . U H68 H 0.3012 0.2379 0.7610 0.033 Uiso 1 1 calc R U C67 C 0.7293(4) -0.0442(3) 0.5467(3) 0.0306(15) Uani 1 1 d . U H67 H 0.7322 -0.0667 0.5125 0.037 Uiso 1 1 calc R U C66 C 0.1206(3) 0.3769(3) 0.7134(3) 0.0299(15) Uani 1 1 d . U H66 H 0.1088 0.3450 0.6932 0.036 Uiso 1 1 calc R U C65 C 0.4633(3) 0.2891(2) 0.5850(3) 0.0233(9) Uani 1 1 d . U H65 H 0.4656 0.3069 0.6205 0.028 Uiso 1 1 calc R U C64 C 0.6510(3) 0.1968(3) 0.2230(3) 0.0302(13) Uani 1 1 d . U H64 H 0.6514 0.2331 0.2148 0.036 Uiso 1 1 calc R U C63 C 0.8623(3) 0.1085(3) 0.2734(3) 0.0285(14) Uani 1 1 d . U H63 H 0.8793 0.1266 0.3094 0.034 Uiso 1 1 calc R U C62 C 0.3860(3) 0.2816(3) 0.7532(3) 0.0313(15) Uani 1 1 d . U H62A H 0.3995 0.2650 0.7181 0.047 Uiso 1 1 calc R U H62B H 0.4111 0.2675 0.7874 0.047 Uiso 1 1 calc R U H62C H 0.3959 0.3170 0.7507 0.047 Uiso 1 1 calc R U C61 C 0.4134(3) 0.4581(3) 0.5961(3) 0.0336(16) Uani 1 1 d . U H61 H 0.4063 0.4405 0.6333 0.040 Uiso 1 1 calc R U C60 C 0.7774(4) -0.0635(3) 0.5962(3) 0.0316(15) Uani 1 1 d . U H60A H 0.8234 -0.0642 0.5836 0.047 Uiso 1 1 calc R U H60B H 0.7640 -0.0971 0.6067 0.047 Uiso 1 1 calc R U H60C H 0.7756 -0.0418 0.6301 0.047 Uiso 1 1 calc R U C59 C 0.8326(4) 0.2340(3) 0.6170(3) 0.0330(15) Uani 1 1 d . U H59A H 0.7949 0.2279 0.6413 0.050 Uiso 1 1 calc R U H59B H 0.8435 0.2693 0.6176 0.050 Uiso 1 1 calc R U H59C H 0.8720 0.2151 0.6323 0.050 Uiso 1 1 calc R U C58 C 0.3387(3) 0.4317(3) 0.7601(3) 0.0304(15) Uani 1 1 d . U H58 H 0.3146 0.4174 0.7928 0.037 Uiso 1 1 calc R U C57 C 0.0815(3) 0.4860(3) 0.3747(3) 0.0332(15) Uani 1 1 d . U H57 H 0.0780 0.5205 0.3592 0.040 Uiso 1 1 calc R U C56 C 0.3443(4) 0.3933(3) 0.3645(3) 0.0353(16) Uani 1 1 d . U H56 H 0.3640 0.4042 0.3279 0.042 Uiso 1 1 calc R U C55 C 0.5782(3) 0.1816(3) 0.2333(3) 0.0347(15) Uani 1 1 d . U H55A H 0.5770 0.1463 0.2429 0.052 Uiso 1 1 calc R U H55B H 0.5490 0.1879 0.1981 0.052 Uiso 1 1 calc R U H55C H 0.5623 0.2009 0.2656 0.052 Uiso 1 1 calc R U C54 C 0.9748(3) 0.1820(3) 0.5018(3) 0.0382(16) Uani 1 1 d . U H54A H 0.9746 0.2105 0.4754 0.057 Uiso 1 1 calc R U H54B H 1.0209 0.1759 0.5181 0.057 Uiso 1 1 calc R U H54C H 0.9457 0.1890 0.5334 0.057 Uiso 1 1 calc R U C53 C 0.7034(4) -0.0090(3) 0.2726(3) 0.0329(15) Uani 1 1 d . U H53A H 0.7484 0.0019 0.2874 0.049 Uiso 1 1 calc R U H53B H 0.7077 -0.0360 0.2447 0.049 Uiso 1 1 calc R U H53C H 0.6783 -0.0207 0.3050 0.049 Uiso 1 1 calc R U C52 C 0.8619(3) -0.0359(3) 0.4167(3) 0.0310(15) Uani 1 1 d . U H52 H 0.8773 -0.0361 0.3763 0.037 Uiso 1 1 calc R U C51 C 0.2843(3) 0.2993(3) 0.8128(3) 0.0315(15) Uani 1 1 d . U H51A H 0.2937 0.3348 0.8117 0.047 Uiso 1 1 calc R U H51B H 0.3071 0.2849 0.8479 0.047 Uiso 1 1 calc R U H51C H 0.2356 0.2941 0.8133 0.047 Uiso 1 1 calc R U C50 C 0.1001(4) 0.3733(3) 0.7774(3) 0.0423(17) Uani 1 1 d . U H50A H 0.1252 0.3464 0.7974 0.063 Uiso 1 1 calc R U H50B H 0.0517 0.3667 0.7774 0.063 Uiso 1 1 calc R U H50C H 0.1106 0.4046 0.7976 0.063 Uiso 1 1 calc R U C49 C 0.0352(4) 0.4524(3) 0.3353(3) 0.0426(18) Uani 1 1 d . U H49A H 0.0493 0.4536 0.2954 0.064 Uiso 1 1 calc R U H49B H -0.0115 0.4638 0.3358 0.064 Uiso 1 1 calc R U H49C H 0.0385 0.4183 0.3496 0.064 Uiso 1 1 calc R U C48 C 0.6048(3) 0.2894(3) 0.3414(3) 0.0333(12) Uani 1 1 d . U H48 H 0.5836 0.2564 0.3470 0.040 Uiso 1 1 calc R U C47 C 0.2238(4) 0.5699(3) 0.4151(3) 0.0366(15) Uani 1 1 d . U H47A H 0.2218 0.5540 0.3768 0.055 Uiso 1 1 calc R U H47B H 0.2389 0.6042 0.4115 0.055 Uiso 1 1 calc R U H47C H 0.1789 0.5695 0.4301 0.055 Uiso 1 1 calc R U C46 C 0.2731(4) 0.5422(3) 0.4567(4) 0.0435(18) Uani 1 1 d . U H46 H 0.2737 0.5605 0.4944 0.052 Uiso 1 1 calc R U C45 C 0.2457(4) 0.5898(3) 0.6364(4) 0.0420(17) Uani 1 1 d . U H45A H 0.2849 0.5778 0.6604 0.063 Uiso 1 1 calc R U H45B H 0.2220 0.6148 0.6580 0.063 Uiso 1 1 calc R U H45C H 0.2606 0.6045 0.6007 0.063 Uiso 1 1 calc R U C44 C 0.1696(3) 0.1932(3) 0.4549(3) 0.0298(14) Uani 1 1 d . U H44A H 0.1974 0.1758 0.4852 0.045 Uiso 1 1 calc R U H44B H 0.1891 0.1887 0.4173 0.045 Uiso 1 1 calc R U H44C H 0.1238 0.1797 0.4527 0.045 Uiso 1 1 calc R U C43 C 0.5935(4) 0.0207(3) 0.2184(3) 0.0361(16) Uani 1 1 d . U H43A H 0.5683 0.0077 0.2500 0.054 Uiso 1 1 calc R U H43B H 0.5958 -0.0045 0.1881 0.054 Uiso 1 1 calc R U H43C H 0.5707 0.0502 0.2020 0.054 Uiso 1 1 calc R U C42 C 0.9949(3) 0.1206(3) 0.4192(3) 0.0350(15) Uani 1 1 d . U H42A H 0.9756 0.0916 0.3986 0.052 Uiso 1 1 calc R U H42B H 1.0399 0.1124 0.4366 0.052 Uiso 1 1 calc R U H42C H 0.9982 0.1480 0.3917 0.052 Uiso 1 1 calc R U C41 C 0.4141(4) 0.4342(3) 0.7791(3) 0.0447(18) Uani 1 1 d . U H41A H 0.4318 0.4006 0.7850 0.067 Uiso 1 1 calc R U H41B H 0.4205 0.4529 0.8155 0.067 Uiso 1 1 calc R U H41C H 0.4382 0.4508 0.7489 0.067 Uiso 1 1 calc R U C40 C 0.8802(4) 0.1391(3) 0.2181(3) 0.0381(16) Uani 1 1 d . U H40A H 0.8614 0.1224 0.1829 0.057 Uiso 1 1 calc R U H40B H 0.9293 0.1414 0.2172 0.057 Uiso 1 1 calc R U H40C H 0.8611 0.1724 0.2200 0.057 Uiso 1 1 calc R U C39 C 0.7911(4) 0.3085(3) 0.5153(3) 0.0374(16) Uani 1 1 d . U H39A H 0.8026 0.3260 0.4800 0.056 Uiso 1 1 calc R U H39B H 0.8217 0.3190 0.5481 0.056 Uiso 1 1 calc R U H39C H 0.7446 0.3163 0.5234 0.056 Uiso 1 1 calc R U C38 C 0.1980(4) 0.5465(3) 0.6208(3) 0.0347(16) Uani 1 1 d . U H38 H 0.1840 0.5317 0.6579 0.042 Uiso 1 1 calc R U C37 C 0.6784(4) 0.1692(3) 0.1699(3) 0.0346(16) Uani 1 1 d . U H37A H 0.7239 0.1811 0.1637 0.052 Uiso 1 1 calc R U H37B H 0.6486 0.1755 0.1351 0.052 Uiso 1 1 calc R U H37C H 0.6800 0.1335 0.1778 0.052 Uiso 1 1 calc R U C36 C 0.3463(4) 0.1790(3) 0.6345(3) 0.0382(15) Uani 1 1 d . U H36 H 0.3791 0.2058 0.6267 0.046 Uiso 1 1 calc R U C35 C 0.3983(4) 0.4003(3) 0.4152(3) 0.0438(17) Uani 1 1 d . U H35A H 0.4102 0.4354 0.4188 0.066 Uiso 1 1 calc R U H35B H 0.4386 0.3812 0.4076 0.066 Uiso 1 1 calc R U H35C H 0.3806 0.3889 0.4514 0.066 Uiso 1 1 calc R U C34 C 0.5496(4) -0.0196(3) 0.3922(3) 0.0382(16) Uani 1 1 d . U H34A H 0.5716 -0.0346 0.3597 0.057 Uiso 1 1 calc R U H34B H 0.5023 -0.0128 0.3802 0.057 Uiso 1 1 calc R U H34C H 0.5522 -0.0425 0.4253 0.057 Uiso 1 1 calc R U C33 C 0.8926(4) 0.0560(3) 0.2745(3) 0.0418(17) Uani 1 1 d . U H33A H 0.8816 0.0391 0.3102 0.063 Uiso 1 1 calc R U H33B H 0.9416 0.0582 0.2733 0.063 Uiso 1 1 calc R U H33C H 0.8737 0.0374 0.2406 0.063 Uiso 1 1 calc R U C32 C 0.0845(4) 0.4193(3) 0.6794(3) 0.0409(17) Uani 1 1 d . U H32A H 0.0937 0.4506 0.6999 0.061 Uiso 1 1 calc R U H32B H 0.0359 0.4131 0.6762 0.061 Uiso 1 1 calc R U H32C H 0.1011 0.4213 0.6404 0.061 Uiso 1 1 calc R U C31 C 0.1299(3) 0.2773(3) 0.3614(3) 0.0308(14) Uani 1 1 d . U H31A H 0.0941 0.3011 0.3505 0.046 Uiso 1 1 calc R U H31B H 0.1116 0.2437 0.3586 0.046 Uiso 1 1 calc R U H31C H 0.1662 0.2807 0.3351 0.046 Uiso 1 1 calc R U C30 C 0.6557(4) -0.0430(3) 0.5627(3) 0.0405(17) Uani 1 1 d . U H30A H 0.6515 -0.0203 0.5955 0.061 Uiso 1 1 calc R U H30B H 0.6418 -0.0763 0.5737 0.061 Uiso 1 1 calc R U H30C H 0.6268 -0.0316 0.5292 0.061 Uiso 1 1 calc R U C29 C 0.8825(4) 0.2736(3) 0.2899(5) 0.057(2) Uani 1 1 d . U H29 H 0.8982 0.2612 0.2523 0.068 Uiso 1 1 calc R U C28 C 0.4716(4) 0.4328(3) 0.5667(3) 0.0440(17) Uani 1 1 d . U H28A H 0.4600 0.3982 0.5586 0.066 Uiso 1 1 calc R U H28B H 0.5128 0.4344 0.5926 0.066 Uiso 1 1 calc R U H28C H 0.4791 0.4498 0.5302 0.066 Uiso 1 1 calc R U C27 C 0.1341(4) 0.5623(3) 0.5842(4) 0.0471(18) Uani 1 1 d . U H27A H 0.1467 0.5788 0.5488 0.071 Uiso 1 1 calc R U H27B H 0.1080 0.5852 0.6068 0.071 Uiso 1 1 calc R U H27C H 0.1067 0.5331 0.5738 0.071 Uiso 1 1 calc R U C26 C 0.0611(4) 0.4864(3) 0.4385(3) 0.0437(18) Uani 1 1 d . U H26A H 0.0613 0.4525 0.4535 0.066 Uiso 1 1 calc R U H26B H 0.0157 0.5004 0.4397 0.066 Uiso 1 1 calc R U H26C H 0.0932 0.5065 0.4625 0.066 Uiso 1 1 calc R U C25 C 0.5532(4) 0.0546(3) 0.4625(3) 0.0392(15) Uani 1 1 d . U H25A H 0.5516 0.0309 0.4945 0.059 Uiso 1 1 calc R U H25B H 0.5073 0.0652 0.4501 0.059 Uiso 1 1 calc R U H25C H 0.5801 0.0834 0.4756 0.059 Uiso 1 1 calc R U C24 C 0.8634(4) -0.0895(3) 0.4393(3) 0.0439(18) Uani 1 1 d . U H24A H 0.8500 -0.0900 0.4794 0.066 Uiso 1 1 calc R U H24B H 0.9091 -0.1029 0.4382 0.066 Uiso 1 1 calc R U H24C H 0.8319 -0.1097 0.4147 0.066 Uiso 1 1 calc R U C23 C 0.7052(5) 0.1354(4) 0.6984(4) 0.059(2) Uani 1 1 d . U H23A H 0.7003 0.1077 0.7252 0.089 Uiso 1 1 calc R U H23B H 0.6818 0.1645 0.7126 0.089 Uiso 1 1 calc R U H23C H 0.7531 0.1431 0.6963 0.089 Uiso 1 1 calc R U C22 C 0.3757(4) 0.1476(3) 0.6860(4) 0.0493(19) Uani 1 1 d . U H22A H 0.3803 0.1681 0.7211 0.074 Uiso 1 1 calc R U H22B H 0.4200 0.1349 0.6773 0.074 Uiso 1 1 calc R U H22C H 0.3454 0.1198 0.6923 0.074 Uiso 1 1 calc R U C21 C 0.3333(4) 0.1481(3) 0.5791(4) 0.0504(19) Uani 1 1 d . U H21A H 0.2984 0.1234 0.5851 0.076 Uiso 1 1 calc R U H21B H 0.3750 0.1313 0.5702 0.076 Uiso 1 1 calc R U H21C H 0.3183 0.1697 0.5467 0.076 Uiso 1 1 calc R U C20 C 0.3086(4) 0.4829(3) 0.7457(3) 0.0445(18) Uani 1 1 d . U H20A H 0.3330 0.4984 0.7150 0.067 Uiso 1 1 calc R U H20B H 0.3126 0.5037 0.7806 0.067 Uiso 1 1 calc R U H20C H 0.2609 0.4794 0.7325 0.067 Uiso 1 1 calc R U C19 C 0.4277(4) 0.5132(3) 0.6094(3) 0.0416(17) Uani 1 1 d . U H19A H 0.4426 0.5295 0.5746 0.062 Uiso 1 1 calc R U H19B H 0.4629 0.5160 0.6411 0.062 Uiso 1 1 calc R U H19C H 0.3864 0.5292 0.6209 0.062 Uiso 1 1 calc R U C18 C 0.6100(4) 0.3168(3) 0.4000(3) 0.0444(16) Uani 1 1 d . U H18A H 0.6399 0.2985 0.4280 0.067 Uiso 1 1 calc R U H18B H 0.5651 0.3194 0.4148 0.067 Uiso 1 1 calc R U H18C H 0.6283 0.3501 0.3947 0.067 Uiso 1 1 calc R U C17 C 0.3225(4) 0.3389(3) 0.3568(4) 0.0433(17) Uani 1 1 d . U H17A H 0.3028 0.3274 0.3921 0.065 Uiso 1 1 calc R U H17B H 0.3619 0.3186 0.3497 0.065 Uiso 1 1 calc R U H17C H 0.2891 0.3361 0.3237 0.065 Uiso 1 1 calc R U C16 C 0.3443(4) 0.5414(3) 0.4406(4) 0.0495(19) Uani 1 1 d . U H16A H 0.3724 0.5242 0.4709 0.074 Uiso 1 1 calc R U H16B H 0.3605 0.5753 0.4368 0.074 Uiso 1 1 calc R U H16C H 0.3469 0.5240 0.4035 0.074 Uiso 1 1 calc R U C15 C 0.0321(4) 0.3464(4) 0.5336(4) 0.054(2) Uani 1 1 d . U H15 H 0.0087 0.3773 0.5449 0.065 Uiso 1 1 calc R U C14 C 0.9095(4) -0.0019(3) 0.4542(4) 0.0488(17) Uani 1 1 d . U H14A H 0.9069 0.0318 0.4386 0.073 Uiso 1 1 calc R U H14B H 0.9559 -0.0141 0.4537 0.073 Uiso 1 1 calc R U H14C H 0.8961 -0.0018 0.4943 0.073 Uiso 1 1 calc R U C13 C 0.6747(4) 0.1215(4) 0.6382(4) 0.061(2) Uani 1 1 d . U H13 H 0.6832 0.1500 0.6120 0.073 Uiso 1 1 calc R U C12 C 0.5606(4) 0.3185(3) 0.2942(4) 0.0518(19) Uani 1 1 d . U H12A H 0.5806 0.3511 0.2885 0.078 Uiso 1 1 calc R U H12B H 0.5150 0.3225 0.3070 0.078 Uiso 1 1 calc R U H12C H 0.5586 0.3001 0.2575 0.078 Uiso 1 1 calc R U C11 C 0.0048(4) 0.3371(4) 0.4735(4) 0.056(2) Uani 1 1 d . U H11A H 0.0196 0.3633 0.4480 0.085 Uiso 1 1 calc R U H11B H -0.0446 0.3367 0.4722 0.085 Uiso 1 1 calc R U H11C H 0.0211 0.3051 0.4603 0.085 Uiso 1 1 calc R U C10 C 0.1394(5) 0.1419(4) 0.7171(4) 0.068(2) Uani 1 1 d . U H10A H 0.1834 0.1363 0.7018 0.102 Uiso 1 1 calc R U H10B H 0.1108 0.1128 0.7097 0.102 Uiso 1 1 calc R U H10C H 0.1453 0.1479 0.7591 0.102 Uiso 1 1 calc R U C9 C 0.0158(5) 0.3097(4) 0.5799(4) 0.064(2) Uani 1 1 d . U H9A H 0.0471 0.2817 0.5796 0.095 Uiso 1 1 calc R U H9B H -0.0305 0.2977 0.5720 0.095 Uiso 1 1 calc R U H9C H 0.0201 0.3257 0.6181 0.095 Uiso 1 1 calc R U C8 C 0.5996(5) 0.1123(4) 0.6329(4) 0.071(2) Uani 1 1 d . U H8A H 0.5851 0.1049 0.5923 0.107 Uiso 1 1 calc R U H8B H 0.5760 0.1419 0.6454 0.107 Uiso 1 1 calc R U H8C H 0.5889 0.0842 0.6575 0.107 Uiso 1 1 calc R U C7 C 0.9209(4) 0.2445(4) 0.3373(5) 0.068(2) Uani 1 1 d . U H7A H 0.9094 0.2568 0.3753 0.102 Uiso 1 1 calc R U H7B H 0.9694 0.2483 0.3336 0.102 Uiso 1 1 calc R U H7C H 0.9087 0.2095 0.3336 0.102 Uiso 1 1 calc R U C6 C 0.1052(5) 0.1879(4) 0.6865(5) 0.074(3) Uani 1 1 d . U H6 H 0.0995 0.1785 0.6445 0.088 Uiso 1 1 calc R U C5 C 0.8719(5) 0.0424(6) 0.7198(4) 0.094(3) Uani 1 1 d . U H5A H 0.8329 0.0646 0.7191 0.141 Uiso 1 1 calc R U H5B H 0.9044 0.0519 0.7518 0.141 Uiso 1 1 calc R U H5C H 0.8572 0.0083 0.7255 0.141 Uiso 1 1 calc R U C4 C 0.9043(5) 0.0462(6) 0.6637(5) 0.098(3) Uani 1 1 d . U C3 C 0.0396(6) 0.2004(5) 0.7013(5) 0.085(3) Uani 1 1 d . U H3A H 0.0410 0.2105 0.7422 0.127 Uiso 1 1 calc R U H3B H 0.0100 0.1716 0.6954 0.127 Uiso 1 1 calc R U H3C H 0.0222 0.2276 0.6766 0.127 Uiso 1 1 calc R U C2 C 0.8960(5) 0.3272(4) 0.2911(6) 0.082(3) Uani 1 1 d . U H2A H 0.8677 0.3435 0.2602 0.123 Uiso 1 1 calc R U H2B H 0.9436 0.3331 0.2849 0.123 Uiso 1 1 calc R U H2C H 0.8857 0.3407 0.3289 0.123 Uiso 1 1 calc R U C1 C 0.9664(6) 0.0483(6) 0.6564(5) 0.114(3) Uani 1 1 d . U H1A H 0.9816 0.0464 0.6183 0.137 Uiso 1 1 calc R U H1B H 0.9980 0.0517 0.6890 0.137 Uiso 1 1 calc R U C87 C 0.1576(3) 0.2872(3) 0.4237(3) 0.0259(12) Uani 1 1 d . U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti10 0.0174(5) 0.0158(6) 0.0176(5) -0.0014(4) 0.0022(4) 0.0005(4) Ti9 0.0195(5) 0.0173(6) 0.0153(5) 0.0001(4) -0.0008(4) 0.0000(5) Ti8 0.0170(5) 0.0189(6) 0.0181(5) -0.0017(4) -0.0005(4) 0.0004(5) Ti7 0.0174(5) 0.0223(6) 0.0153(5) -0.0018(4) 0.0022(4) 0.0017(5) Ti6 0.0213(6) 0.0184(6) 0.0188(5) -0.0010(4) -0.0026(4) -0.0016(5) Ti5 0.0192(5) 0.0208(6) 0.0153(5) -0.0001(4) 0.0014(4) 0.0018(5) Ti4 0.0228(6) 0.0196(6) 0.0191(5) 0.0019(5) -0.0033(4) 0.0010(5) Ti3 0.0294(6) 0.0207(6) 0.0203(6) 0.0011(5) 0.0007(5) 0.0015(5) Ti2 0.0262(6) 0.0214(7) 0.0253(6) 0.0053(5) 0.0004(5) -0.0012(5) Ti1 0.0304(6) 0.0259(7) 0.0150(5) -0.0001(5) -0.0007(5) -0.0045(5) O36 0.028(2) 0.019(2) 0.015(2) 0.0013(17) -0.0011(17) -0.0030(19) O35 0.020(2) 0.021(2) 0.017(2) -0.0019(17) 0.0026(16) 0.0010(18) O34 0.019(2) 0.024(2) 0.019(2) -0.0011(18) -0.0011(16) 0.0002(19) O33 0.018(2) 0.023(2) 0.018(2) -0.0014(17) 0.0016(17) 0.0061(18) O32 0.033(2) 0.018(2) 0.018(2) 0.0026(17) 0.0004(18) -0.0045(19) O31 0.019(2) 0.031(3) 0.018(2) -0.0061(18) -0.0011(17) 0.0048(19) O30 0.027(2) 0.016(2) 0.016(2) 0.0004(17) -0.0037(17) -0.0036(18) O29 0.020(2) 0.020(2) 0.020(2) 0.0027(17) 0.0007(17) -0.0015(18) O28 0.020(2) 0.017(2) 0.018(2) -0.0015(17) 0.0016(16) 0.0044(17) O27 0.016(2) 0.029(3) 0.024(2) -0.0036(19) -0.0005(17) -0.0020(19) O26 0.030(2) 0.020(2) 0.026(2) 0.0007(18) -0.0072(18) 0.001(2) O25 0.032(2) 0.024(3) 0.022(2) 0.0033(19) -0.0036(18) -0.006(2) O24 0.021(2) 0.026(2) 0.019(2) -0.0028(18) -0.0001(17) -0.0008(19) O23 0.028(2) 0.027(3) 0.019(2) 0.0069(18) 0.0008(17) 0.003(2) O22 0.026(2) 0.028(3) 0.018(2) 0.0060(18) -0.0024(17) 0.002(2) O21 0.020(2) 0.030(3) 0.022(2) -0.0059(18) 0.0037(17) -0.0006(19) O20 0.017(2) 0.022(2) 0.021(2) 0.0006(17) 0.0012(17) 0.0049(18) O19 0.020(2) 0.022(2) 0.020(2) 0.0010(18) 0.0023(17) -0.0013(18) O18 0.026(2) 0.029(3) 0.029(2) -0.002(2) 0.0032(19) 0.001(2) O17 0.015(2) 0.030(3) 0.030(2) -0.0026(19) -0.0014(17) -0.0013(19) O16 0.022(2) 0.034(3) 0.016(2) -0.0019(18) 0.0039(17) 0.003(2) O15 0.035(3) 0.023(3) 0.018(2) 0.0045(18) -0.0084(18) -0.004(2) O14 0.040(3) 0.026(3) 0.015(2) 0.0002(18) -0.0023(18) -0.009(2) O13 0.023(2) 0.046(3) 0.027(2) 0.010(2) -0.0013(19) -0.008(2) O12 0.022(2) 0.038(3) 0.029(2) 0.006(2) -0.0008(19) -0.003(2) O11 0.035(3) 0.022(2) 0.023(2) -0.0025(19) 0.0026(19) 0.009(2) O10 0.048(3) 0.023(3) 0.022(2) 0.0075(19) -0.004(2) -0.005(2) O9 0.021(2) 0.031(3) 0.019(2) -0.0034(19) -0.0007(17) -0.0025(19) O8 0.044(3) 0.039(3) 0.030(3) 0.003(2) 0.006(2) -0.014(2) O7 0.033(2) 0.025(3) 0.039(3) 0.004(2) 0.002(2) 0.004(2) N4 0.021(3) 0.022(3) 0.021(3) -0.004(2) -0.002(2) -0.001(2) N1 0.022(3) 0.020(3) 0.019(3) -0.005(2) 0.002(2) -0.001(2) O6 0.058(3) 0.021(3) 0.031(3) -0.004(2) 0.011(2) 0.005(2) O5 0.061(3) 0.019(3) 0.029(3) 0.002(2) -0.004(2) 0.003(2) O4 0.029(3) 0.039(3) 0.043(3) 0.015(2) -0.002(2) -0.007(2) O3 0.057(3) 0.045(3) 0.038(3) 0.011(2) -0.027(3) -0.011(3) O2 0.047(3) 0.037(3) 0.032(3) -0.006(2) -0.006(2) 0.013(2) O1 0.061(4) 0.048(4) 0.044(3) -0.028(3) 0.031(3) -0.027(3) N3 0.024(3) 0.020(3) 0.024(3) 0.004(2) -0.001(2) 0.000(2) N2 0.031(3) 0.023(3) 0.025(3) 0.001(2) 0.002(2) -0.001(2) C85 0.0202(16) 0.0234(18) 0.0229(17) -0.0004(16) 0.0030(15) 0.0015(16) C84 0.0181(16) 0.0239(17) 0.0205(16) -0.0006(15) 0.0005(15) 0.0019(15) C83 0.019(2) 0.024(2) 0.020(2) 0.0001(19) 0.0021(18) 0.0004(19) C86 0.021(3) 0.027(3) 0.021(3) -0.001(2) 0.002(2) -0.001(2) C82 0.0204(17) 0.0245(18) 0.0216(17) -0.0003(16) 0.0021(15) 0.0021(16) C81 0.0198(18) 0.0214(19) 0.0232(19) 0.0018(17) 0.0025(17) 0.0018(17) C80 0.024(3) 0.030(3) 0.029(3) -0.006(2) 0.004(2) -0.002(2) C79 0.031(3) 0.027(3) 0.021(3) -0.006(3) 0.000(2) -0.001(3) C78 0.0198(16) 0.0239(17) 0.0219(16) -0.0007(15) 0.0001(15) 0.0013(15) C77 0.0199(16) 0.0251(17) 0.0210(16) -0.0007(15) -0.0005(15) 0.0022(15) C76 0.0190(16) 0.0243(17) 0.0210(16) -0.0010(15) 0.0006(15) 0.0017(15) C75 0.0197(16) 0.0243(17) 0.0211(16) -0.0008(15) 0.0011(14) 0.0025(15) C74 0.025(3) 0.026(3) 0.033(3) 0.000(2) 0.000(2) -0.002(2) C72 0.0218(17) 0.0250(18) 0.0223(17) -0.0021(16) 0.0013(15) 0.0024(16) C71 0.0200(16) 0.0260(17) 0.0220(16) -0.0021(15) -0.0015(15) 0.0021(16) C70 0.020(3) 0.033(3) 0.030(3) -0.004(3) 0.001(2) 0.002(3) C69 0.028(3) 0.028(3) 0.029(3) -0.005(2) 0.006(2) 0.000(3) C68 0.026(3) 0.037(4) 0.020(3) 0.007(3) -0.001(2) 0.003(3) C67 0.043(4) 0.022(3) 0.027(3) 0.002(3) 0.004(3) -0.003(3) C66 0.022(3) 0.038(4) 0.029(3) 0.000(3) 0.002(3) 0.004(3) C65 0.0210(18) 0.0274(19) 0.0214(18) -0.0028(17) -0.0003(16) 0.0025(17) C64 0.032(3) 0.034(3) 0.024(3) 0.003(2) 0.000(2) 0.007(3) C63 0.022(3) 0.036(4) 0.028(3) 0.004(3) 0.004(3) 0.003(3) C62 0.029(3) 0.035(4) 0.029(3) 0.005(3) -0.002(3) 0.003(3) C61 0.025(3) 0.049(4) 0.027(3) 0.002(3) -0.003(3) -0.011(3) C60 0.041(4) 0.021(3) 0.033(3) 0.007(3) 0.006(3) 0.001(3) C59 0.041(3) 0.031(3) 0.027(3) -0.005(3) 0.003(3) -0.002(3) C58 0.034(3) 0.036(4) 0.020(3) -0.003(3) 0.001(3) -0.001(3) C57 0.027(3) 0.038(4) 0.033(3) -0.002(3) -0.004(3) 0.002(3) C56 0.034(3) 0.033(4) 0.039(4) -0.001(3) 0.004(3) 0.003(3) C55 0.035(3) 0.041(4) 0.027(3) 0.001(3) -0.004(3) 0.008(3) C54 0.025(3) 0.042(4) 0.047(4) -0.010(3) -0.002(3) 0.001(3) C53 0.040(4) 0.023(3) 0.036(3) -0.007(3) 0.001(3) 0.003(3) C52 0.031(3) 0.031(4) 0.032(3) 0.000(3) 0.009(3) 0.003(3) C51 0.031(3) 0.039(4) 0.025(3) 0.006(3) 0.003(3) 0.004(3) C50 0.031(3) 0.057(4) 0.040(4) 0.009(3) 0.013(3) 0.005(3) C49 0.033(3) 0.058(5) 0.036(4) -0.011(3) -0.007(3) -0.001(3) C48 0.032(2) 0.034(2) 0.035(2) 0.004(2) 0.004(2) 0.003(2) C47 0.038(3) 0.024(3) 0.047(4) 0.005(3) 0.002(3) -0.002(3) C46 0.042(4) 0.034(4) 0.054(4) 0.009(3) -0.007(3) -0.009(3) C45 0.042(4) 0.033(4) 0.050(4) -0.010(3) -0.002(3) 0.002(3) C44 0.035(3) 0.029(3) 0.025(3) -0.006(3) 0.002(3) -0.003(3) C43 0.040(4) 0.035(4) 0.032(3) -0.011(3) -0.005(3) -0.002(3) C42 0.022(3) 0.041(4) 0.041(3) -0.008(3) 0.000(3) 0.005(3) C41 0.043(4) 0.048(4) 0.042(4) -0.016(3) -0.009(3) 0.001(3) C40 0.029(3) 0.047(4) 0.038(4) 0.015(3) 0.007(3) 0.000(3) C39 0.048(4) 0.030(3) 0.033(3) -0.003(3) 0.001(3) 0.000(3) C38 0.042(4) 0.031(4) 0.031(3) -0.006(3) 0.006(3) -0.002(3) C37 0.043(4) 0.039(4) 0.022(3) 0.001(3) 0.002(3) 0.011(3) C36 0.038(3) 0.037(3) 0.039(3) -0.002(3) -0.001(3) 0.008(3) C35 0.036(3) 0.044(4) 0.051(4) -0.004(3) -0.002(3) 0.004(3) C34 0.037(4) 0.035(4) 0.042(4) 0.001(3) -0.004(3) -0.008(3) C33 0.034(4) 0.046(4) 0.045(4) 0.009(3) 0.007(3) 0.011(3) C32 0.033(3) 0.048(4) 0.042(4) 0.009(3) 0.008(3) 0.012(3) C31 0.035(3) 0.031(3) 0.026(3) -0.001(3) -0.004(3) -0.003(3) C30 0.043(4) 0.039(4) 0.040(4) 0.014(3) -0.002(3) -0.005(3) C29 0.036(4) 0.047(5) 0.088(5) 0.025(4) -0.002(4) -0.009(4) C28 0.029(3) 0.057(4) 0.045(4) -0.004(3) -0.003(3) -0.003(3) C27 0.041(4) 0.047(4) 0.053(4) -0.018(4) 0.001(3) 0.000(3) C26 0.039(4) 0.057(5) 0.036(4) -0.009(3) 0.005(3) -0.008(3) C25 0.041(3) 0.033(3) 0.046(3) 0.004(3) 0.015(3) 0.001(3) C24 0.045(4) 0.041(4) 0.047(4) 0.005(3) 0.008(3) 0.010(3) C23 0.055(4) 0.074(5) 0.050(4) -0.031(4) 0.018(4) -0.010(4) C22 0.055(4) 0.037(4) 0.054(4) 0.001(3) -0.009(4) 0.014(4) C21 0.055(4) 0.046(4) 0.050(4) -0.009(4) 0.000(4) 0.016(4) C20 0.060(4) 0.036(4) 0.037(4) -0.014(3) -0.001(3) -0.002(4) C19 0.032(3) 0.053(4) 0.039(4) -0.002(3) -0.001(3) -0.010(3) C18 0.042(3) 0.044(4) 0.049(3) 0.006(3) 0.013(3) 0.000(3) C17 0.040(4) 0.036(4) 0.053(4) -0.010(3) -0.004(3) 0.005(3) C16 0.041(4) 0.046(4) 0.062(4) 0.020(4) 0.008(3) -0.004(4) C15 0.024(3) 0.094(6) 0.045(4) 0.001(4) 0.002(3) -0.017(4) C14 0.033(3) 0.053(4) 0.060(4) -0.016(3) 0.004(3) -0.001(3) C13 0.050(4) 0.081(6) 0.053(4) -0.031(4) 0.009(4) -0.011(4) C12 0.043(4) 0.053(5) 0.060(4) 0.015(4) 0.008(3) 0.014(4) C11 0.038(4) 0.077(5) 0.053(4) 0.004(4) -0.008(3) -0.013(4) C10 0.076(5) 0.057(5) 0.072(5) 0.013(4) 0.007(4) -0.015(5) C9 0.049(4) 0.092(6) 0.049(4) 0.003(4) -0.002(4) -0.028(4) C8 0.059(5) 0.092(6) 0.063(5) -0.026(5) 0.009(4) -0.014(5) C7 0.041(4) 0.065(5) 0.096(6) 0.028(5) -0.013(4) -0.013(4) C6 0.062(5) 0.064(6) 0.094(6) 0.019(5) -0.001(5) -0.020(5) C5 0.056(5) 0.183(8) 0.041(4) 0.015(5) -0.010(4) -0.007(6) C4 0.053(4) 0.182(7) 0.055(4) 0.017(5) -0.016(4) -0.016(5) C3 0.077(5) 0.083(6) 0.096(6) 0.011(5) 0.020(5) -0.015(5) C2 0.051(5) 0.062(5) 0.130(7) 0.021(5) -0.006(5) -0.012(4) C1 0.066(5) 0.213(8) 0.062(5) 0.005(6) -0.007(5) -0.011(6) C87 0.021(3) 0.032(3) 0.025(3) -0.006(2) 0.000(2) 0.000(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O27 Ti10 O19 97.23(18) O27 Ti10 O36 94.56(19) O19 Ti10 O36 146.42(17) O27 Ti10 O28 104.58(18) O19 Ti10 O28 75.21(17) O36 Ti10 O28 71.41(16) O27 Ti10 O20 166.77(18) O19 Ti10 O20 89.46(16) O36 Ti10 O20 85.92(17) O28 Ti10 O20 88.13(16) O27 Ti10 N2 93.3(2) O19 Ti10 N2 72.73(18) O36 Ti10 N2 137.82(18) O28 Ti10 N2 144.93(18) O20 Ti10 N2 77.80(18) O27 Ti10 N1 86.71(18) O19 Ti10 N1 140.43(19) O36 Ti10 N1 71.44(17) O28 Ti10 N1 141.84(18) O20 Ti10 N1 80.91(16) N2 Ti10 N1 67.73(18) O27 Ti10 Ti5 110.89(13) O19 Ti10 Ti5 39.51(12) O36 Ti10 Ti5 106.98(12) O28 Ti10 Ti5 36.81(11) O20 Ti10 Ti5 81.46(11) N2 Ti10 Ti5 108.63(14) N1 Ti10 Ti5 162.36(13) O27 Ti10 Ti9 104.92(15) O19 Ti10 Ti9 110.79(13) O36 Ti10 Ti9 35.63(11) O28 Ti10 Ti9 36.03(11) O20 Ti10 Ti9 83.12(12) N2 Ti10 Ti9 160.61(14) N1 Ti10 Ti9 106.03(14) Ti5 Ti10 Ti9 71.43(4) O12 Ti9 O11 107.6(2) O12 Ti9 O36 128.5(2) O11 Ti9 O36 123.20(19) O12 Ti9 O28 101.05(19) O11 Ti9 O28 103.74(19) O36 Ti9 O28 75.78(17) O12 Ti9 O32 96.48(18) O11 Ti9 O32 95.72(18) O36 Ti9 O32 72.61(17) O28 Ti9 O32 148.28(17) O12 Ti9 Ti1 115.46(15) O11 Ti9 Ti1 117.26(14) O36 Ti9 Ti1 34.41(12) O28 Ti9 Ti1 109.86(12) O32 Ti9 Ti1 38.42(12) O12 Ti9 Ti10 118.20(16) O11 Ti9 Ti10 123.38(15) O36 Ti9 Ti10 37.27(12) O28 Ti9 Ti10 38.79(12) O32 Ti9 Ti10 109.50(12) Ti1 Ti9 Ti10 71.08(4) O17 Ti8 O29 96.84(18) O17 Ti8 O30 97.60(19) O29 Ti8 O30 145.84(17) O17 Ti8 O34 104.86(18) O29 Ti8 O34 74.71(17) O30 Ti8 O34 71.73(16) O17 Ti8 O33 165.18(18) O29 Ti8 O33 87.37(16) O30 Ti8 O33 86.47(17) O34 Ti8 O33 89.96(16) O17 Ti8 N3 91.0(2) O29 Ti8 N3 74.19(18) O30 Ti8 N3 136.10(18) O34 Ti8 N3 146.47(17) O33 Ti8 N3 76.43(17) O17 Ti8 N4 84.94(19) O29 Ti8 N4 141.63(19) O30 Ti8 N4 70.56(17) O34 Ti8 N4 141.96(18) O33 Ti8 N4 82.99(17) N3 Ti8 N4 67.45(18) O17 Ti8 Ti7 110.96(14) O29 Ti8 Ti7 38.91(12) O30 Ti8 Ti7 106.94(12) O34 Ti8 Ti7 36.98(12) O33 Ti8 Ti7 81.14(11) N3 Ti8 Ti7 109.82(13) N4 Ti8 Ti7 164.07(13) O17 Ti8 Ti6 106.42(15) O29 Ti8 Ti6 109.96(13) O30 Ti8 Ti6 36.02(11) O34 Ti8 Ti6 35.86(11) O33 Ti8 Ti6 85.26(12) N3 Ti8 Ti6 161.11(14) N4 Ti8 Ti6 106.14(14) Ti7 Ti8 Ti6 71.18(4) O21 Ti7 O9 95.32(19) O21 Ti7 O34 98.48(19) O9 Ti7 O34 107.07(19) O21 Ti7 O29 95.91(18) O9 Ti7 O29 167.79(18) O34 Ti7 O29 75.95(17) O21 Ti7 O22 95.01(19) O9 Ti7 O22 101.62(18) O34 Ti7 O22 146.84(18) O29 Ti7 O22 72.62(16) O21 Ti7 O31 175.62(19) O9 Ti7 O31 85.53(17) O34 Ti7 O31 85.34(16) O29 Ti7 O31 82.92(16) O22 Ti7 O31 80.61(17) O21 Ti7 Ti8 106.46(13) O9 Ti7 Ti8 141.93(14) O34 Ti7 Ti8 40.03(12) O29 Ti7 Ti8 37.14(11) O22 Ti7 Ti8 106.99(12) O31 Ti7 Ti8 75.12(10) O21 Ti7 Ti3 100.24(15) O9 Ti7 Ti3 137.08(15) O34 Ti7 Ti3 109.76(13) O29 Ti7 Ti3 35.25(11) O22 Ti7 Ti3 37.65(12) O31 Ti7 Ti3 76.37(12) Ti8 Ti7 Ti3 69.74(4) O6 Ti6 O13 110.0(2) O6 Ti6 O34 99.8(2) O13 Ti6 O34 102.44(19) O6 Ti6 O30 134.3(2) O13 Ti6 O30 115.4(2) O34 Ti6 O30 75.96(17) O6 Ti6 O25 95.7(2) O13 Ti6 O25 99.41(19) O34 Ti6 O25 146.86(17) O30 Ti6 O25 72.26(17) O6 Ti6 Ti4 124.90(17) O13 Ti6 Ti4 107.61(15) O34 Ti6 Ti4 109.67(12) O30 Ti6 Ti4 33.72(12) O25 Ti6 Ti4 39.04(12) O6 Ti6 Ti8 126.31(17) O13 Ti6 Ti8 111.58(17) O34 Ti6 Ti8 39.03(12) O30 Ti6 Ti8 37.10(12) O25 Ti6 Ti8 109.23(13) Ti4 Ti6 Ti8 70.79(4) O16 Ti5 O24 95.31(19) O16 Ti5 O28 97.83(18) O24 Ti5 O28 104.64(18) O16 Ti5 O19 96.33(18) O24 Ti5 O19 168.16(18) O28 Ti5 O19 75.87(17) O16 Ti5 O23 95.20(19) O24 Ti5 O23 103.95(18) O28 Ti5 O23 147.21(18) O19 Ti5 O23 72.87(17) O16 Ti5 O35 175.58(19) O24 Ti5 O35 86.10(17) O28 Ti5 O35 85.84(16) O19 Ti5 O35 82.14(16) O23 Ti5 O35 80.39(16) O16 Ti5 Ti10 106.04(13) O24 Ti5 Ti10 139.73(14) O28 Ti5 Ti10 39.81(12) O19 Ti5 Ti10 37.17(11) O23 Ti5 Ti10 107.54(13) O35 Ti5 Ti10 75.23(10) O16 Ti5 Ti2 99.81(15) O24 Ti5 Ti2 139.77(14) O28 Ti5 Ti2 109.84(13) O19 Ti5 Ti2 35.08(12) O23 Ti5 Ti2 37.95(12) O35 Ti5 Ti2 76.54(11) Ti10 Ti5 Ti2 70.06(4) O18 Ti4 O26 108.2(2) O18 Ti4 O30 119.65(19) O26 Ti4 O30 132.2(2) O18 Ti4 O15 99.8(2) O26 Ti4 O15 92.69(18) O30 Ti4 O15 80.33(17) O18 Ti4 O25 100.9(2) O26 Ti4 O25 97.75(19) O30 Ti4 O25 73.80(17) O15 Ti4 O25 152.51(18) O18 Ti4 Ti6 111.31(14) O26 Ti4 Ti6 125.45(15) O30 Ti4 Ti6 35.07(12) O15 Ti4 Ti6 115.39(12) O25 Ti4 Ti6 39.26(12) O8 Ti3 O2 108.0(2) O8 Ti3 O29 110.4(2) O2 Ti3 O29 141.5(2) O8 Ti3 O10 102.1(2) O2 Ti3 O10 90.6(2) O29 Ti3 O10 82.31(18) O8 Ti3 O22 102.4(2) O2 Ti3 O22 94.3(2) O29 Ti3 O22 76.85(17) O10 Ti3 O22 152.14(19) O8 Ti3 Ti7 114.89(17) O2 Ti3 Ti7 121.00(18) O29 Ti3 Ti7 37.75(12) O10 Ti3 Ti7 116.45(14) O22 Ti3 Ti7 39.41(12) O4 Ti2 O7 107.2(2) O4 Ti2 O19 110.5(2) O7 Ti2 O19 142.3(2) O4 Ti2 O5 101.8(2) O7 Ti2 O5 90.5(2) O19 Ti2 O5 81.18(18) O4 Ti2 O23 105.8(2) O7 Ti2 O23 93.3(2) O19 Ti2 O23 77.46(17) O5 Ti2 O23 149.58(19) O4 Ti2 Ti5 116.43(18) O7 Ti2 Ti5 121.35(16) O19 Ti2 Ti5 38.12(12) O5 Ti2 Ti5 115.19(14) O23 Ti2 Ti5 39.52(12) O3 Ti1 O1 114.4(3) O3 Ti1 O36 122.7(2) O1 Ti1 O36 122.7(2) O3 Ti1 O32 100.0(2) O1 Ti1 O32 100.1(2) O36 Ti1 O32 75.19(17) O3 Ti1 O14 92.3(2) O1 Ti1 O14 93.3(2) O36 Ti1 O14 80.82(17) O32 Ti1 O14 156.00(17) O3 Ti1 Ti9 120.56(19) O1 Ti1 Ti9 114.69(18) O36 Ti1 Ti9 35.22(13) O32 Ti1 Ti9 40.19(12) O14 Ti1 Ti9 115.91(12) Ti1 O36 Ti9 110.4(2) Ti1 O36 Ti10 140.2(2) Ti9 O36 Ti10 107.10(18) C81 O35 Ti5 130.0(4) Ti6 O34 Ti7 143.9(2) Ti6 O34 Ti8 105.11(18) Ti7 O34 Ti8 103.0(2) C83 O33 Ti8 126.9(4) C67 O32 Ti1 134.0(4) C67 O32 Ti9 124.6(4) Ti1 O32 Ti9 101.39(18) C83 O31 Ti7 129.9(4) Ti4 O30 Ti6 111.2(2) Ti4 O30 Ti8 141.8(2) Ti6 O30 Ti8 106.88(18) Ti3 O29 Ti8 137.8(2) Ti3 O29 Ti7 107.00(18) Ti8 O29 Ti7 103.96(19) Ti5 O28 Ti9 144.7(2) Ti5 O28 Ti10 103.38(19) Ti9 O28 Ti10 105.19(17) C70 O27 Ti10 153.1(4) C57 O26 Ti4 138.7(4) C46 O25 Ti4 132.7(4) C46 O25 Ti6 124.8(4) Ti4 O25 Ti6 101.69(19) C79 O24 Ti5 133.9(4) C64 O23 Ti2 127.2(4) C64 O23 Ti5 130.0(4) Ti2 O23 Ti5 102.53(18) C68 O22 Ti3 123.0(4) C68 O22 Ti7 133.8(4) Ti3 O22 Ti7 102.94(17) C66 O21 Ti7 136.1(4) C81 O20 Ti10 127.3(4) Ti2 O19 Ti10 140.2(2) Ti2 O19 Ti5 106.81(18) Ti10 O19 Ti5 103.32(19) C56 O18 Ti4 145.7(4) C15 O17 Ti8 156.9(6) C63 O16 Ti5 139.2(4) N4 O15 Ti4 118.8(3) N1 O14 Ti1 119.1(3) C61 O13 Ti6 146.4(4) C74 O12 Ti9 156.1(4) C52 O11 Ti9 139.9(4) N3 O10 Ti3 121.9(4) C58 O9 Ti7 140.7(4) C6 O8 Ti3 137.6(6) C48 O7 Ti2 141.0(4) C87 N4 O15 115.5(5) C87 N4 Ti8 121.2(4) O15 N4 Ti8 122.0(4) C80 N1 O14 115.8(5) C80 N1 Ti10 121.1(4) O14 N1 Ti10 122.5(4) C38 O6 Ti6 168.6(5) N2 O5 Ti2 121.9(4) C29 O4 Ti2 143.5(5) C4 O3 Ti1 146.0(8) C36 O2 Ti3 153.8(5) C13 O1 Ti1 139.1(5) C86 N3 O10 115.2(5) C86 N3 Ti8 122.8(4) O10 N3 Ti8 121.0(4) C69 N2 O5 115.5(5) C69 N2 Ti10 121.8(4) O5 N2 Ti10 122.2(4) C78 C85 C72 120.0(6) C78 C85 C81 119.8(5) C72 C85 C81 120.1(5) C82 C84 C76 120.6(5) C82 C84 H84 119.7 C76 C84 H84 119.7 O33 C83 O31 126.0(5) O33 C83 C82 116.8(5) O31 C83 C82 117.2(5) N3 C86 C87 113.7(6) N3 C86 C44 124.0(6) C87 C86 C44 122.2(5) C84 C82 C65 120.0(6) C84 C82 C83 120.4(5) C65 C82 C83 119.6(5) O35 C81 O20 125.1(5) O35 C81 C85 118.3(5) O20 C81 C85 116.6(5) N1 C80 C69 114.6(6) N1 C80 C59 122.2(6) C69 C80 C59 123.1(6) O24 C79 C53 109.7(5) O24 C79 C43 107.6(5) C53 C79 C43 112.9(6) O24 C79 H79 108.9 C53 C79 H79 108.9 C43 C79 H79 108.9 C85 C78 C75 121.1(6) C85 C78 H78 119.5 C75 C78 H78 119.5 C72 C77 C76 121.5(6) C72 C77 H77 119.3 C76 C77 H77 119.3 C77 C76 C75 118.6(5) C77 C76 C84 122.0(5) C75 C76 C84 119.4(5) C78 C75 C76 119.2(5) C78 C75 C71 122.5(5) C76 C75 C71 118.2(5) O12 C74 C34 108.6(6) O12 C74 C25 109.3(5) C34 C74 C25 111.4(6) O12 C74 H74 109.1 C34 C74 H74 109.1 C25 C74 H74 109.1 C77 C72 C85 119.6(6) C77 C72 H72 120.2 C85 C72 H72 120.2 C65 C71 C75 121.8(6) C65 C71 H71 119.1 C75 C71 H71 119.1 O27 C70 C54 110.3(5) O27 C70 C42 108.2(5) C54 C70 C42 112.6(6) O27 C70 H70 108.5 C54 C70 H70 108.5 C42 C70 H70 108.5 N2 C69 C80 114.1(6) N2 C69 C39 122.5(6) C80 C69 C39 123.4(6) O22 C68 C62 110.2(5) O22 C68 C51 108.7(5) C62 C68 C51 113.1(6) O22 C68 H68 108.2 C62 C68 H68 108.2 C51 C68 H68 108.2 O32 C67 C60 110.3(5) O32 C67 C30 109.1(6) C60 C67 C30 112.6(6) O32 C67 H67 108.2 C60 C67 H67 108.2 C30 C67 H67 108.2 O21 C66 C32 109.7(6) O21 C66 C50 108.7(5) C32 C66 C50 112.6(6) O21 C66 H66 108.6 C32 C66 H66 108.6 C50 C66 H66 108.6 C71 C65 C82 120.0(6) C71 C65 H65 120.0 C82 C65 H65 120.0 O23 C64 C55 110.8(5) O23 C64 C37 109.1(5) C55 C64 C37 112.2(6) O23 C64 H64 108.2 C55 C64 H64 108.2 C37 C64 H64 108.2 O16 C63 C33 108.7(6) O16 C63 C40 107.9(5) C33 C63 C40 112.5(6) O16 C63 H63 109.2 C33 C63 H63 109.2 C40 C63 H63 109.2 C68 C62 H62A 109.5 C68 C62 H62B 109.5 H62A C62 H62B 109.5 C68 C62 H62C 109.5 H62A C62 H62C 109.5 H62B C62 H62C 109.5 O13 C61 C28 107.8(5) O13 C61 C19 109.8(6) C28 C61 C19 112.5(6) O13 C61 H61 108.9 C28 C61 H61 108.9 C19 C61 H61 108.9 C67 C60 H60A 109.5 C67 C60 H60B 109.5 H60A C60 H60B 109.5 C67 C60 H60C 109.5 H60A C60 H60C 109.5 H60B C60 H60C 109.5 C80 C59 H59A 109.5 C80 C59 H59B 109.5 H59A C59 H59B 109.5 C80 C59 H59C 109.5 H59A C59 H59C 109.5 H59B C59 H59C 109.5 O9 C58 C20 110.3(5) O9 C58 C41 109.4(6) C20 C58 C41 112.4(6) O9 C58 H58 108.2 C20 C58 H58 108.2 C41 C58 H58 108.2 O26 C57 C49 108.5(6) O26 C57 C26 111.0(5) C49 C57 C26 112.0(6) O26 C57 H57 108.4 C49 C57 H57 108.4 C26 C57 H57 108.4 O18 C56 C17 110.2(6) O18 C56 C35 110.3(6) C17 C56 C35 112.3(6) O18 C56 H56 108.0 C17 C56 H56 108.0 C35 C56 H56 108.0 C64 C55 H55A 109.5 C64 C55 H55B 109.5 H55A C55 H55B 109.5 C64 C55 H55C 109.5 H55A C55 H55C 109.5 H55B C55 H55C 109.5 C70 C54 H54A 109.5 C70 C54 H54B 109.5 H54A C54 H54B 109.5 C70 C54 H54C 109.5 H54A C54 H54C 109.5 H54B C54 H54C 109.5 C79 C53 H53A 109.5 C79 C53 H53B 109.5 H53A C53 H53B 109.5 C79 C53 H53C 109.5 H53A C53 H53C 109.5 H53B C53 H53C 109.5 O11 C52 C24 109.5(6) O11 C52 C14 110.9(6) C24 C52 C14 112.0(6) O11 C52 H52 108.1 C24 C52 H52 108.1 C14 C52 H52 108.1 C68 C51 H51A 109.5 C68 C51 H51B 109.5 H51A C51 H51B 109.5 C68 C51 H51C 109.5 H51A C51 H51C 109.5 H51B C51 H51C 109.5 C66 C50 H50A 109.5 C66 C50 H50B 109.5 H50A C50 H50B 109.5 C66 C50 H50C 109.5 H50A C50 H50C 109.5 H50B C50 H50C 109.5 C57 C49 H49A 109.5 C57 C49 H49B 109.5 H49A C49 H49B 109.5 C57 C49 H49C 109.5 H49A C49 H49C 109.5 H49B C49 H49C 109.5 O7 C48 C18 110.3(6) O7 C48 C12 109.1(6) C18 C48 C12 111.6(7) O7 C48 H48 108.6 C18 C48 H48 108.6 C12 C48 H48 108.6 C46 C47 H47A 109.5 C46 C47 H47B 109.5 H47A C47 H47B 109.5 C46 C47 H47C 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 O25 C46 C16 111.0(7) O25 C46 C47 112.2(6) C16 C46 C47 115.6(7) O25 C46 H46 105.7 C16 C46 H46 105.7 C47 C46 H46 105.7 C38 C45 H45A 109.5 C38 C45 H45B 109.5 H45A C45 H45B 109.5 C38 C45 H45C 109.5 H45A C45 H45C 109.5 H45B C45 H45C 109.5 C86 C44 H44A 109.5 C86 C44 H44B 109.5 H44A C44 H44B 109.5 C86 C44 H44C 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C79 C43 H43A 109.5 C79 C43 H43B 109.5 H43A C43 H43B 109.5 C79 C43 H43C 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C70 C42 H42A 109.5 C70 C42 H42B 109.5 H42A C42 H42B 109.5 C70 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C58 C41 H41A 109.5 C58 C41 H41B 109.5 H41A C41 H41B 109.5 C58 C41 H41C 109.5 H41A C41 H41C 109.5 H41B C41 H41C 109.5 C63 C40 H40A 109.5 C63 C40 H40B 109.5 H40A C40 H40B 109.5 C63 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C69 C39 H39A 109.5 C69 C39 H39B 109.5 H39A C39 H39B 109.5 C69 C39 H39C 109.5 H39A C39 H39C 109.5 H39B C39 H39C 109.5 O6 C38 C45 109.4(6) O6 C38 C27 110.2(6) C45 C38 C27 112.9(7) O6 C38 H38 108.1 C45 C38 H38 108.1 C27 C38 H38 108.1 C64 C37 H37A 109.5 C64 C37 H37B 109.5 H37A C37 H37B 109.5 C64 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 O2 C36 C21 110.5(6) O2 C36 C22 108.4(6) C21 C36 C22 111.9(7) O2 C36 H36 108.7 C21 C36 H36 108.7 C22 C36 H36 108.7 C56 C35 H35A 109.5 C56 C35 H35B 109.5 H35A C35 H35B 109.5 C56 C35 H35C 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C74 C34 H34A 109.5 C74 C34 H34B 109.5 H34A C34 H34B 109.5 C74 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C63 C33 H33A 109.5 C63 C33 H33B 109.5 H33A C33 H33B 109.5 C63 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C66 C32 H32A 109.5 C66 C32 H32B 109.5 H32A C32 H32B 109.5 C66 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C87 C31 H31A 109.5 C87 C31 H31B 109.5 H31A C31 H31B 109.5 C87 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C67 C30 H30A 109.5 C67 C30 H30B 109.5 H30A C30 H30B 109.5 C67 C30 H30C 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 O4 C29 C2 110.3(8) O4 C29 C7 112.5(7) C2 C29 C7 114.7(9) O4 C29 H29 106.3 C2 C29 H29 106.3 C7 C29 H29 106.3 C61 C28 H28A 109.5 C61 C28 H28B 109.5 H28A C28 H28B 109.5 C61 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C38 C27 H27A 109.5 C38 C27 H27B 109.5 H27A C27 H27B 109.5 C38 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C57 C26 H26A 109.5 C57 C26 H26B 109.5 H26A C26 H26B 109.5 C57 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C74 C25 H25A 109.5 C74 C25 H25B 109.5 H25A C25 H25B 109.5 C74 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C52 C24 H24A 109.5 C52 C24 H24B 109.5 H24A C24 H24B 109.5 C52 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C13 C23 H23A 109.5 C13 C23 H23B 109.5 H23A C23 H23B 109.5 C13 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C36 C22 H22A 109.5 C36 C22 H22B 109.5 H22A C22 H22B 109.5 C36 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C36 C21 H21A 109.5 C36 C21 H21B 109.5 H21A C21 H21B 109.5 C36 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C58 C20 H20A 109.5 C58 C20 H20B 109.5 H20A C20 H20B 109.5 C58 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C61 C19 H19A 109.5 C61 C19 H19B 109.5 H19A C19 H19B 109.5 C61 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C48 C18 H18A 109.5 C48 C18 H18B 109.5 H18A C18 H18B 109.5 C48 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C56 C17 H17A 109.5 C56 C17 H17B 109.5 H17A C17 H17B 109.5 C56 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C46 C16 H16A 109.5 C46 C16 H16B 109.5 H16A C16 H16B 109.5 C46 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 O17 C15 C11 114.5(7) O17 C15 C9 111.0(7) C11 C15 C9 118.0(8) O17 C15 H15 103.8 C11 C15 H15 103.8 C9 C15 H15 103.8 C52 C14 H14A 109.5 C52 C14 H14B 109.5 H14A C14 H14B 109.5 C52 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 O1 C13 C8 111.7(8) O1 C13 C23 108.4(8) C8 C13 C23 116.3(8) O1 C13 H13 106.6 C8 C13 H13 106.6 C23 C13 H13 106.6 C48 C12 H12A 109.5 C48 C12 H12B 109.5 H12A C12 H12B 109.5 C48 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C15 C11 H11A 109.5 C15 C11 H11B 109.5 H11A C11 H11B 109.5 C15 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C6 C10 H10A 109.5 C6 C10 H10B 109.5 H10A C10 H10B 109.5 C6 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C15 C9 H9A 109.5 C15 C9 H9B 109.5 H9A C9 H9B 109.5 C15 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C13 C8 H8A 109.5 C13 C8 H8B 109.5 H8A C8 H8B 109.5 C13 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C29 C7 H7A 109.5 C29 C7 H7B 109.5 H7A C7 H7B 109.5 C29 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 C3 C6 O8 113.6(10) C3 C6 C10 117.5(9) O8 C6 C10 110.7(8) C3 C6 H6 104.5 O8 C6 H6 104.5 C10 C6 H6 104.5 C4 C5 H5A 109.5 C4 C5 H5B 109.5 H5A C5 H5B 109.5 C4 C5 H5C 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 C1 C4 O3 119.5(11) C1 C4 C5 127.4(10) O3 C4 C5 112.7(9) C6 C3 H3A 109.5 C6 C3 H3B 109.5 H3A C3 H3B 109.5 C6 C3 H3C 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 C29 C2 H2A 109.5 C29 C2 H2B 109.5 H2A C2 H2B 109.5 C29 C2 H2C 109.5 H2A C2 H2C 109.5 H2B C2 H2C 109.5 C4 C1 H1A 120.0 C4 C1 H1B 120.0 H1A C1 H1B 120.0 N4 C87 C86 113.5(5) N4 C87 C31 122.2(6) C86 C87 C31 124.3(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ti10 O27 1.791(4) Ti10 O19 1.933(4) Ti10 O36 2.000(4) Ti10 O28 2.049(4) Ti10 O20 2.069(4) Ti10 N2 2.256(6) Ti10 N1 2.277(5) Ti10 Ti5 3.1129(14) Ti10 Ti9 3.1563(15) Ti9 O12 1.779(4) Ti9 O11 1.798(4) Ti9 O36 1.924(4) Ti9 O28 1.924(4) Ti9 O32 2.058(4) Ti9 Ti1 3.1269(15) Ti8 O17 1.791(4) Ti8 O29 1.941(4) Ti8 O30 1.991(4) Ti8 O34 2.060(4) Ti8 O33 2.075(4) Ti8 N3 2.260(5) Ti8 N4 2.266(5) Ti8 Ti7 3.1210(14) Ti8 Ti6 3.1583(16) Ti7 O21 1.802(4) Ti7 O9 1.818(4) Ti7 O34 1.927(4) Ti7 O29 2.020(4) Ti7 O22 2.055(4) Ti7 O31 2.180(4) Ti7 Ti3 3.1551(16) Ti6 O6 1.759(5) Ti6 O13 1.773(4) Ti6 O34 1.916(4) Ti6 O30 1.941(4) Ti6 O25 2.036(4) Ti6 Ti4 3.1495(15) Ti5 O16 1.799(4) Ti5 O24 1.815(4) Ti5 O28 1.917(4) Ti5 O19 2.035(4) Ti5 O23 2.057(4) Ti5 O35 2.199(4) Ti5 Ti2 3.1562(16) Ti4 O18 1.785(4) Ti4 O26 1.794(4) Ti4 O30 1.876(4) Ti4 O15 1.978(4) Ti4 O25 2.026(4) Ti3 O8 1.788(5) Ti3 O2 1.792(5) Ti3 O29 1.904(4) Ti3 O10 1.965(4) Ti3 O22 1.977(4) Ti2 O4 1.795(5) Ti2 O7 1.814(5) Ti2 O19 1.895(4) Ti2 O5 1.963(5) Ti2 O23 1.988(4) Ti1 O3 1.780(5) Ti1 O1 1.787(5) Ti1 O36 1.885(4) Ti1 O32 1.982(4) Ti1 O14 1.984(4) O35 C81 1.263(7) O33 C83 1.259(7) O32 C67 1.467(8) O31 C83 1.258(7) O27 C70 1.407(7) O26 C57 1.421(8) O25 C46 1.441(9) O24 C79 1.444(7) O23 C64 1.443(7) O22 C68 1.445(7) O21 C66 1.425(7) O20 C81 1.272(7) O18 C56 1.422(8) O17 C15 1.397(8) O16 C63 1.417(7) O15 N4 1.350(6) O14 N1 1.345(6) O13 C61 1.432(7) O12 C74 1.407(7) O11 C52 1.421(8) O10 N3 1.376(6) O9 C58 1.416(8) O8 C6 1.386(10) O7 C48 1.419(8) N4 C87 1.310(8) N1 C80 1.296(8) O6 C38 1.413(8) O5 N2 1.351(7) O4 C29 1.421(9) O3 C4 1.404(11) O2 C36 1.414(9) O1 C13 1.441(11) N3 C86 1.280(8) N2 C69 1.311(8) C85 C78 1.370(8) C85 C72 1.416(8) C85 C81 1.489(8) C84 C82 1.375(8) C84 C76 1.419(8) C84 H84 0.9300 C83 C82 1.503(8) C86 C87 1.461(9) C86 C44 1.502(9) C82 C65 1.420(8) C80 C69 1.446(9) C80 C59 1.504(9) C79 C53 1.507(9) C79 C43 1.513(9) C79 H79 0.9800 C78 C75 1.407(8) C78 H78 0.9300 C77 C72 1.370(8) C77 C76 1.409(8) C77 H77 0.9300 C76 C75 1.417(8) C75 C71 1.420(8) C74 C34 1.526(9) C74 C25 1.530(9) C74 H74 0.9800 C72 H72 0.9300 C71 C65 1.358(9) C71 H71 0.9300 C70 C54 1.504(9) C70 C42 1.532(9) C70 H70 0.9800 C69 C39 1.493(10) C68 C62 1.504(9) C68 C51 1.513(9) C68 H68 0.9800 C67 C60 1.499(9) C67 C30 1.504(10) C67 H67 0.9800 C66 C32 1.507(10) C66 C50 1.530(9) C66 H66 0.9800 C65 H65 0.9300 C64 C55 1.508(9) C64 C37 1.532(9) C64 H64 0.9800 C63 C33 1.511(10) C63 C40 1.549(9) C63 H63 0.9800 C62 H62A 0.9600 C62 H62B 0.9600 C62 H62C 0.9600 C61 C28 1.511(10) C61 C19 1.513(11) C61 H61 0.9800 C60 H60A 0.9600 C60 H60B 0.9600 C60 H60C 0.9600 C59 H59A 0.9600 C59 H59B 0.9600 C59 H59C 0.9600 C58 C20 1.503(10) C58 C41 1.503(10) C58 H58 0.9800 C57 C49 1.512(9) C57 C26 1.523(10) C57 H57 0.9800 C56 C17 1.510(10) C56 C35 1.511(10) C56 H56 0.9800 C55 H55A 0.9600 C55 H55B 0.9600 C55 H55C 0.9600 C54 H54A 0.9600 C54 H54B 0.9600 C54 H54C 0.9600 C53 H53A 0.9600 C53 H53B 0.9600 C53 H53C 0.9600 C52 C24 1.508(10) C52 C14 1.510(10) C52 H52 0.9800 C51 H51A 0.9600 C51 H51B 0.9600 C51 H51C 0.9600 C50 H50A 0.9600 C50 H50B 0.9600 C50 H50C 0.9600 C49 H49A 0.9600 C49 H49B 0.9600 C49 H49C 0.9600 C48 C18 1.508(10) C48 C12 1.530(10) C48 H48 0.9800 C47 C46 1.490(10) C47 H47A 0.9600 C47 H47B 0.9600 C47 H47C 0.9600 C46 C16 1.459(11) C46 H46 0.9800 C45 C38 1.502(10) C45 H45A 0.9600 C45 H45B 0.9600 C45 H45C 0.9600 C44 H44A 0.9600 C44 H44B 0.9600 C44 H44C 0.9600 C43 H43A 0.9600 C43 H43B 0.9600 C43 H43C 0.9600 C42 H42A 0.9600 C42 H42B 0.9600 C42 H42C 0.9600 C41 H41A 0.9600 C41 H41B 0.9600 C41 H41C 0.9600 C40 H40A 0.9600 C40 H40B 0.9600 C40 H40C 0.9600 C39 H39A 0.9600 C39 H39B 0.9600 C39 H39C 0.9600 C38 C27 1.505(10) C38 H38 0.9800 C37 H37A 0.9600 C37 H37B 0.9600 C37 H37C 0.9600 C36 C21 1.502(10) C36 C22 1.510(10) C36 H36 0.9800 C35 H35A 0.9600 C35 H35B 0.9600 C35 H35C 0.9600 C34 H34A 0.9600 C34 H34B 0.9600 C34 H34C 0.9600 C33 H33A 0.9600 C33 H33B 0.9600 C33 H33C 0.9600 C32 H32A 0.9600 C32 H32B 0.9600 C32 H32C 0.9600 C31 C87 1.494(8) C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 C30 H30A 0.9600 C30 H30B 0.9600 C30 H30C 0.9600 C29 C2 1.445(13) C29 C7 1.478(12) C29 H29 0.9800 C28 H28A 0.9600 C28 H28B 0.9600 C28 H28C 0.9600 C27 H27A 0.9600 C27 H27B 0.9600 C27 H27C 0.9600 C26 H26A 0.9600 C26 H26B 0.9600 C26 H26C 0.9600 C25 H25A 0.9600 C25 H25B 0.9600 C25 H25C 0.9600 C24 H24A 0.9600 C24 H24B 0.9600 C24 H24C 0.9600 C23 C13 1.491(11) C23 H23A 0.9600 C23 H23B 0.9600 C23 H23C 0.9600 C22 H22A 0.9600 C22 H22B 0.9600 C22 H22C 0.9600 C21 H21A 0.9600 C21 H21B 0.9600 C21 H21C 0.9600 C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 C19 H19A 0.9600 C19 H19B 0.9600 C19 H19C 0.9600 C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 C17 H17A 0.9600 C17 H17B 0.9600 C17 H17C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C15 C11 1.445(11) C15 C9 1.478(12) C15 H15 0.9800 C14 H14A 0.9600 C14 H14B 0.9600 C14 H14C 0.9600 C13 C8 1.480(12) C13 H13 0.9800 C12 H12A 0.9600 C12 H12B 0.9600 C12 H12C 0.9600 C11 H11A 0.9600 C11 H11B 0.9600 C11 H11C 0.9600 C10 C6 1.528(13) C10 H10A 0.9600 C10 H10B 0.9600 C10 H10C 0.9600 C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C8 H8A 0.9600 C8 H8B 0.9600 C8 H8C 0.9600 C7 H7A 0.9600 C7 H7B 0.9600 C7 H7C 0.9600 C6 C3 1.385(14) C6 H6 0.9800 C5 C4 1.460(14) C5 H5A 0.9600 C5 H5B 0.9600 C5 H5C 0.9600 C4 C1 1.233(14) C3 H3A 0.9600 C3 H3B 0.9600 C3 H3C 0.9600 C2 H2A 0.9600 C2 H2B 0.9600 C2 H2C 0.9600 C1 H1A 0.9300 C1 H1B 0.9300