#------------------------------------------------------------------------------ #$Date: 2019-10-11 03:39:08 +0300 (Fri, 11 Oct 2019) $ #$Revision: 219264 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234528.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_7234528 loop_ _publ_author_name 'Nayak, Biswajit' 'Halder, Senjuti' 'De, Sagnik' 'Das, Gopal' _publ_section_title ; Binding Consistency of Anion by Effect of Aromatic Meta-Substitution of Bis-urea Receptors: Entrapment of Hexafluorosilicate Clusters ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C9CE01485C _journal_year 2019 _chemical_formula_moiety '3(C22 H16 N6 O2), 4(C16 H36 N), 2(F6 Si), H2 O' _chemical_formula_sum 'C130 H194 F12 N22 O7 Si2' _chemical_formula_weight 2461.25 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-09-13 deposited with the CCDC. 2019-10-10 downloaded from the CCDC. ; _cell_angle_alpha 92.209(3) _cell_angle_beta 92.601(3) _cell_angle_gamma 103.469(3) _cell_formula_units_Z 2 _cell_length_a 9.5769(3) _cell_length_b 20.4478(8) _cell_length_c 37.2350(12) _cell_measurement_reflns_used 4925 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.1560 _cell_measurement_theta_min 3.0670 _cell_volume 7074.7(4) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_publication_material 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'ccd area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.710 _diffrn_reflns_av_R_equivalents 0.0827 _diffrn_reflns_av_unetI/netI 0.1783 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 60575 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.050 _diffrn_reflns_theta_max 25.050 _diffrn_reflns_theta_min 2.875 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.155 _exptl_crystal_description block _exptl_crystal_F_000 2640.0 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max 0.981 _exptl_transmission_factor_min 0.974 _refine_diff_density_max 0.400 _refine_diff_density_min -0.280 _refine_diff_density_rms 0.041 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1577 _refine_ls_number_reflns 25119 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.2499 _refine_ls_R_factor_gt 0.0805 _refine_ls_shift/su_max 0.036 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1256 _refine_ls_wR_factor_ref 0.1842 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8049 _reflns_number_total 25119 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ce01485c2.cif _cod_data_source_block L2-SiF6 _cod_database_code 7234528 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; exp_4349.res created by SHELXL-2014/7 TITL exp_4349 in P-1 CELL 0.71 9.5769 20.44777 37.23497 92.2094 92.6008 103.4693 ZERR 2 0.00031 0.00078 0.00121 0.0029 0.0026 0.003 LATT 1 SFAC C H F N O Si UNIT 260 384 24 44 14 4 OMIT -3 50.1 REM REM REM L.S. 1 ACTA FMAP 2 PLAN 1 DFIX 1.54 0.01 C125 C126 DFIX 1.54 0.01 C73 C74 DFIX 1.54 0.01 C81 C82 DFIX 1.54 0.01 C113 C114 WGHT 0.020000 2.000000 FVAR 0.24733 SI1 6 0.526747 0.327216 0.127176 11.00000 0.06000 0.07562 = 0.05191 0.01205 0.00695 0.02101 SI2 6 0.994700 0.046386 0.348090 11.00000 0.06848 0.06175 = 0.05523 -0.00061 0.00238 0.01791 F3 3 0.631059 0.313630 0.162200 11.00000 0.08691 0.11852 = 0.04833 0.00827 0.00421 0.04840 F1 3 0.420511 0.341953 0.092742 11.00000 0.07498 0.13307 = 0.05408 0.02451 0.00229 0.04173 F2 3 0.425952 0.357872 0.155971 11.00000 0.08199 0.11284 = 0.07037 0.00775 0.01832 0.04335 F4 3 0.627939 0.297846 0.098276 11.00000 0.08319 0.12510 = 0.05373 -0.00034 0.01169 0.04708 F12 3 1.029200 -0.028929 0.338754 11.00000 0.13604 0.07479 = 0.12497 0.01018 0.00372 0.05616 F11 3 0.959241 0.122041 0.355876 11.00000 0.14891 0.08067 = 0.09552 -0.02560 -0.01497 0.05493 F9 3 0.852760 0.027592 0.319248 11.00000 0.10880 0.11886 = 0.12993 -0.05169 -0.05134 0.05218 F6 3 0.422286 0.250338 0.130182 11.00000 0.09772 0.07471 = 0.10462 0.01322 0.00698 0.00183 F5 3 0.631435 0.404276 0.124699 11.00000 0.07137 0.08401 = 0.12536 0.02365 0.00620 0.01203 O5 5 -0.160935 -0.086946 0.205181 11.00000 0.11493 0.07396 = 0.06639 -0.01518 0.00227 -0.01293 O6 5 0.330862 0.213429 0.259483 11.00000 0.08931 0.06831 = 0.04948 0.01183 0.01031 0.00252 O1 5 1.005238 0.232715 0.473900 11.00000 0.12678 0.06768 = 0.05827 -0.00895 -0.00683 0.03183 O2 5 1.057293 0.208746 0.576586 11.00000 0.18765 0.05725 = 0.07454 0.01417 0.03086 0.02194 O3 5 0.475817 0.599005 0.105281 11.00000 0.14897 0.07402 = 0.07613 0.02131 0.02861 0.04236 O4 5 0.559537 0.725968 0.029658 11.00000 0.16098 0.09807 = 0.04915 0.00031 -0.01721 0.03564 N16 4 0.343248 0.194950 0.198931 11.00000 0.07694 0.06606 = 0.04757 -0.00058 0.00656 0.00796 AFIX 43 H16 2 0.380555 0.213860 0.180257 11.00000 -1.20000 AFIX 0 F10 3 1.089975 0.074911 0.313529 11.00000 0.14421 0.12568 = 0.12044 0.04933 0.06490 0.04485 F8 3 0.896282 0.017065 0.381000 11.00000 0.15450 0.16477 = 0.14643 0.08266 0.08732 0.07300 N17 4 0.480113 0.290568 0.227045 11.00000 0.08045 0.06916 = 0.04205 -0.00299 0.00373 0.00534 AFIX 43 H17 2 0.509889 0.297096 0.205737 11.00000 -1.20000 AFIX 0 F7 3 1.134351 0.066860 0.376399 11.00000 0.11494 0.19392 = 0.12710 -0.05030 -0.06075 0.05987 N11 4 0.488903 0.744655 -0.027724 11.00000 0.14155 0.08052 = 0.04571 -0.00166 -0.01084 0.02361 AFIX 43 H11X 2 0.477761 0.727851 -0.049485 11.00000 -1.20000 AFIX 0 N15 4 -0.016193 0.005119 0.236286 11.00000 0.08408 0.06333 = 0.05825 -0.01138 0.01069 -0.00295 AFIX 43 H15 2 -0.002095 0.025847 0.257146 11.00000 -1.20000 AFIX 0 N4 4 1.067737 0.098569 0.577353 11.00000 0.11430 0.06181 = 0.06190 0.01036 0.01613 0.01319 AFIX 43 H4 2 1.057344 0.064485 0.590651 11.00000 -1.20000 AFIX 0 N10 4 0.577710 0.652943 -0.017195 11.00000 0.11438 0.08364 = 0.05112 0.01205 -0.00075 0.02578 AFIX 43 H10V 2 0.570319 0.647787 -0.040289 11.00000 -1.20000 AFIX 0 N14 4 -0.181830 -0.069712 0.265380 11.00000 0.08393 0.07897 = 0.05766 -0.01615 0.00111 -0.01083 AFIX 43 H14 2 -0.141758 -0.044423 0.283763 11.00000 -1.20000 AFIX 0 N8 4 0.469568 0.509250 0.140120 11.00000 0.10584 0.06626 = 0.06290 0.01203 0.01812 0.03523 AFIX 43 H8 2 0.488543 0.470179 0.140451 11.00000 -1.20000 AFIX 0 N20 4 0.306805 0.357232 0.532875 11.00000 0.08312 0.06083 = 0.08059 -0.00407 0.00605 0.00729 C59 1 0.379491 0.231105 0.231002 11.00000 0.05702 0.04837 = 0.06347 0.00119 -0.00705 0.01061 N3 4 1.030084 0.133100 0.448429 11.00000 0.12668 0.06380 = 0.05967 -0.00801 -0.00004 0.02565 AFIX 43 H3 2 1.015334 0.108693 0.428673 11.00000 -1.20000 AFIX 0 N2 4 0.949909 0.209358 0.413653 11.00000 0.12072 0.07790 = 0.04821 -0.01074 -0.00688 0.02738 AFIX 43 H2 2 0.943378 0.179258 0.396482 11.00000 -1.20000 AFIX 0 C57 1 0.251119 0.129774 0.192875 11.00000 0.05932 0.06858 = 0.05464 -0.00506 -0.00491 0.01234 C58 1 0.158564 0.098394 0.217875 11.00000 0.06888 0.05631 = 0.05667 -0.00582 0.00303 0.02161 AFIX 43 H58 2 0.154087 0.119825 0.240136 11.00000 -1.20000 AFIX 0 C60 1 0.538809 0.340692 0.252823 11.00000 0.06417 0.06217 = 0.05649 0.00834 -0.00008 0.01666 N9 4 0.572819 0.513021 0.086005 11.00000 0.10942 0.07352 = 0.05808 0.01490 0.01366 0.02972 AFIX 43 H9 2 0.589592 0.475587 0.092569 11.00000 -1.20000 AFIX 0 N19 4 0.218833 0.230772 0.878385 11.00000 0.09816 0.07529 = 0.07815 -0.01632 -0.00846 0.00403 N5 4 1.006463 0.150702 0.627503 11.00000 0.12972 0.06117 = 0.07152 0.00886 0.02118 0.01201 AFIX 43 H5 2 0.992945 0.111159 0.635780 11.00000 -1.20000 AFIX 0 N22 4 0.997945 0.279456 0.138182 11.00000 0.06078 0.10411 = 0.09073 0.02607 0.01378 0.02229 N21 4 0.523389 0.100791 0.329143 11.00000 0.08934 0.11414 = 0.10653 0.02985 0.00725 0.05359 C50 1 -0.298470 -0.122392 0.272170 11.00000 0.06869 0.06278 = 0.06833 -0.00965 -0.00330 0.00894 C15 1 1.045049 0.156964 0.592331 11.00000 0.10376 0.07449 = 0.06082 -0.00480 0.00939 0.00629 C7 1 0.855131 0.307599 0.429908 11.00000 0.08216 0.06716 = 0.05677 -0.00890 0.00837 0.00809 AFIX 43 H7 2 0.840020 0.293425 0.453148 11.00000 -1.20000 AFIX 0 C31 1 0.621565 0.533824 0.052098 11.00000 0.09117 0.05901 = 0.04872 0.00072 0.00050 0.01362 C52 1 -0.123562 -0.053468 0.232971 11.00000 0.07698 0.06576 = 0.06872 -0.01123 0.00150 0.00710 C30 1 0.501925 0.544948 0.109897 11.00000 0.08413 0.08039 = 0.05346 0.01865 0.00859 0.01323 C8 1 0.995481 0.194369 0.447454 11.00000 0.07959 0.06363 = 0.06084 0.00218 0.00805 0.01406 C37 1 0.542476 0.708750 -0.002163 11.00000 0.11174 0.07642 = 0.06487 0.01573 0.00269 0.01623 C65 1 0.655282 0.390881 0.243591 11.00000 0.07209 0.05938 = 0.06727 0.00534 0.00285 0.01737 AFIX 43 H65 2 0.691067 0.389161 0.220857 11.00000 -1.20000 AFIX 0 C16 1 0.987187 0.202673 0.651040 11.00000 0.09611 0.07492 = 0.05748 0.00089 0.00492 0.01010 C51 1 -0.318189 -0.135144 0.308063 11.00000 0.07818 0.07003 = 0.06981 0.00093 -0.00657 0.01022 AFIX 43 H51 2 -0.254898 -0.110464 0.326043 11.00000 -1.20000 AFIX 0 C55 1 0.172326 0.035219 0.151644 11.00000 0.13787 0.10153 = 0.07310 -0.03657 0.03212 -0.01668 AFIX 43 H55 2 0.177796 0.013506 0.129523 11.00000 -1.20000 AFIX 0 C53 1 0.072709 0.034643 0.209286 11.00000 0.08677 0.06005 = 0.06149 -0.00472 0.01440 0.01024 C24 1 0.280561 0.600058 0.202326 11.00000 0.06192 0.08957 = 0.08710 0.00354 0.00982 0.01005 C32 1 0.712387 0.500344 0.035682 11.00000 0.09721 0.07840 = 0.06954 -0.00263 0.00220 0.02986 AFIX 43 H32 2 0.743139 0.466173 0.047155 11.00000 -1.20000 AFIX 0 C29 1 0.339652 0.582819 0.171076 11.00000 0.06686 0.08203 = 0.06794 0.00417 0.01408 0.01210 AFIX 43 H29 2 0.332656 0.606484 0.150496 11.00000 -1.20000 AFIX 0 C28 1 0.408520 0.530937 0.170354 11.00000 0.07041 0.06018 = 0.07046 0.00043 0.01011 0.01894 C14 1 1.052613 0.120780 0.513276 11.00000 0.08442 0.05491 = 0.07235 -0.00290 0.00366 0.01715 AFIX 43 H14A 2 0.994623 0.150679 0.517436 11.00000 -1.20000 AFIX 0 C61 1 0.488220 0.345572 0.287208 11.00000 0.10670 0.06682 = 0.06803 -0.00295 0.00539 0.00497 AFIX 43 H61 2 0.410607 0.312885 0.294132 11.00000 -1.20000 AFIX 0 N18 4 0.935164 0.534608 0.249333 11.00000 0.12220 0.09889 = 0.18648 -0.01403 0.02657 -0.00923 C2 1 0.820123 0.365942 0.419833 11.00000 0.08958 0.06137 = 0.07789 0.00233 0.00964 0.01262 C9 1 1.087662 0.105550 0.478531 11.00000 0.10189 0.04957 = 0.06340 -0.00201 0.01016 0.00824 C36 1 0.576289 0.585664 0.035835 11.00000 0.07773 0.07509 = 0.05183 -0.00269 0.00299 0.01536 AFIX 43 H36 2 0.515163 0.608083 0.047214 11.00000 -1.20000 AFIX 0 C13 1 1.107091 0.089851 0.541575 11.00000 0.07682 0.05126 = 0.07417 -0.00458 0.00782 0.00530 C91 1 0.391861 0.393757 0.565749 11.00000 0.09175 0.07917 = 0.09636 -0.01646 0.00457 0.00159 AFIX 23 H91A 2 0.493119 0.397937 0.562063 11.00000 -1.20000 H91B 2 0.376227 0.438950 0.567334 11.00000 -1.20000 AFIX 0 C56 1 0.257550 0.099081 0.159466 11.00000 0.11038 0.08512 = 0.06392 0.00138 0.02490 0.00012 AFIX 43 H56 2 0.318035 0.120976 0.142587 11.00000 -1.20000 AFIX 0 C111 1 0.442488 0.150407 0.344270 11.00000 0.08735 0.12619 = 0.10635 0.01067 0.00773 0.04823 AFIX 23 H11L 2 0.411097 0.174059 0.324507 11.00000 -1.20000 H11M 2 0.357074 0.125275 0.354953 11.00000 -1.20000 AFIX 0 N1 4 0.705262 0.431138 0.465981 11.00000 0.13246 0.08660 = 0.13016 -0.00720 0.03619 0.03899 C18 1 0.941000 0.234193 0.711081 11.00000 0.11629 0.09582 = 0.07259 0.00846 0.02330 0.00828 AFIX 43 H18 2 0.920705 0.222078 0.734436 11.00000 -1.20000 AFIX 0 C11 1 1.220587 0.029631 0.499960 11.00000 0.10481 0.07309 = 0.09975 0.00552 0.01389 0.03589 AFIX 43 H11 2 1.277175 -0.000784 0.495529 11.00000 -1.20000 AFIX 0 C54 1 0.078122 0.002762 0.176419 11.00000 0.13169 0.08075 = 0.08547 -0.02757 0.03412 -0.01469 AFIX 43 H54 2 0.019824 -0.039876 0.170738 11.00000 -1.20000 AFIX 0 C6 1 0.913715 0.269306 0.405172 11.00000 0.08389 0.06448 = 0.06796 0.00300 -0.00423 0.01580 C128 1 1.099115 0.401186 0.121004 11.00000 0.08165 0.11935 = 0.11165 0.04861 0.00247 0.00087 AFIX 23 H12A 2 1.151203 0.413553 0.144149 11.00000 -1.20000 H12B 2 1.162529 0.385889 0.104735 11.00000 -1.20000 AFIX 0 C83 1 0.353646 0.401593 0.501458 11.00000 0.09310 0.05841 = 0.11179 0.02438 0.03152 0.00854 AFIX 23 H83A 2 0.340575 0.446286 0.507462 11.00000 -1.20000 H83B 2 0.455669 0.405604 0.499021 11.00000 -1.20000 AFIX 0 C46 1 -0.434734 -0.185679 0.316668 11.00000 0.09169 0.08285 = 0.08259 0.02339 0.00978 0.02556 C35 1 0.624790 0.603504 0.001840 11.00000 0.08587 0.06928 = 0.05657 0.00029 -0.00932 0.01181 C12 1 1.187483 0.043234 0.535142 11.00000 0.09121 0.07363 = 0.07716 0.00656 0.00504 0.01942 AFIX 43 H12 2 1.219332 0.021073 0.554075 11.00000 -1.20000 AFIX 0 C49 1 -0.392141 -0.158453 0.246110 11.00000 0.09164 0.08417 = 0.07482 -0.00537 -0.00500 -0.00625 AFIX 43 H49 2 -0.378004 -0.149828 0.222038 11.00000 -1.20000 AFIX 0 C20 1 0.981947 0.315938 0.667856 11.00000 0.14208 0.06366 = 0.07894 -0.00595 -0.00126 0.01378 C64 1 0.717732 0.443136 0.268064 11.00000 0.06805 0.06603 = 0.09240 0.00676 -0.00079 0.00862 C119 1 0.851873 0.231673 0.142012 11.00000 0.05841 0.10074 = 0.11807 0.03422 0.01833 0.01854 AFIX 23 H11A 2 0.805337 0.249551 0.161450 11.00000 -1.20000 H11B 2 0.793314 0.231677 0.120063 11.00000 -1.20000 AFIX 0 C21 1 0.998504 0.268297 0.642093 11.00000 0.16647 0.06127 = 0.07209 0.00418 0.01318 0.02101 AFIX 43 H21 2 1.017308 0.280580 0.618690 11.00000 -1.20000 AFIX 0 C87 1 0.145673 0.345346 0.537012 11.00000 0.07377 0.06156 = 0.09561 -0.00095 0.00759 0.01044 AFIX 23 H87A 2 0.096074 0.322720 0.515062 11.00000 -1.20000 H87B 2 0.120008 0.315214 0.556397 11.00000 -1.20000 AFIX 0 C127 1 0.966264 0.343805 0.125384 11.00000 0.07047 0.10155 = 0.11718 0.04563 0.00191 0.01591 AFIX 23 H12C 2 0.905578 0.359327 0.142340 11.00000 -1.20000 H12D 2 0.911987 0.333997 0.102396 11.00000 -1.20000 AFIX 0 C10 1 1.170439 0.060698 0.471892 11.00000 0.10423 0.07495 = 0.08113 -0.00544 0.01662 0.02965 AFIX 43 H10 2 1.192527 0.051358 0.448464 11.00000 -1.20000 AFIX 0 C67 1 0.380101 0.236917 0.883611 11.00000 0.09383 0.09263 = 0.07791 -0.00475 -0.02413 0.00113 AFIX 23 H67A 2 0.428861 0.282700 0.878945 11.00000 -1.20000 H67B 2 0.401662 0.230107 0.908703 11.00000 -1.20000 AFIX 0 C33 1 0.757399 0.518177 0.001870 11.00000 0.10329 0.09503 = 0.07916 -0.01953 0.01677 0.02483 AFIX 43 H33 2 0.816035 0.494657 -0.009728 11.00000 -1.20000 AFIX 0 C27 1 0.417828 0.496025 0.201841 11.00000 0.10429 0.08909 = 0.07158 0.01861 0.01572 0.02833 AFIX 43 H27 2 0.462944 0.460373 0.201905 11.00000 -1.20000 AFIX 0 C17 1 0.958675 0.186045 0.686165 11.00000 0.09823 0.07759 = 0.07591 0.00377 0.01692 0.02477 AFIX 43 H17A 2 0.951520 0.142076 0.692840 11.00000 -1.20000 AFIX 0 C102 1 0.561352 0.056907 0.357977 11.00000 0.09087 0.15886 = 0.12847 0.06989 0.02830 0.06620 AFIX 23 H10A 2 0.618669 0.085833 0.377140 11.00000 -1.20000 H10B 2 0.621027 0.029369 0.347782 11.00000 -1.20000 AFIX 0 C1 1 0.756943 0.403359 0.445985 11.00000 0.09614 0.06045 = 0.09249 -0.00125 0.01306 0.01963 C95 1 0.334565 0.287230 0.527212 11.00000 0.10077 0.05473 = 0.09824 -0.00195 0.02096 0.01308 AFIX 23 H95A 2 0.303233 0.261990 0.548094 11.00000 -1.20000 H95B 2 0.273888 0.264875 0.506665 11.00000 -1.20000 AFIX 0 C107 1 0.666376 0.137495 0.314371 11.00000 0.06441 0.13772 = 0.12242 0.04142 0.03162 0.03608 AFIX 23 H10C 2 0.725642 0.164520 0.333883 11.00000 -1.20000 H10D 2 0.716479 0.104180 0.306000 11.00000 -1.20000 AFIX 0 C120 1 0.852581 0.159280 0.149312 11.00000 0.08259 0.10721 = 0.10581 0.02728 0.01439 0.03310 AFIX 23 H12E 2 0.912977 0.157694 0.170737 11.00000 -1.20000 H12F 2 0.890129 0.138600 0.129180 11.00000 -1.20000 AFIX 0 C88 1 0.092262 0.407533 0.544682 11.00000 0.08950 0.07995 = 0.10541 -0.00014 0.01615 0.01662 AFIX 23 H88A 2 0.117370 0.438746 0.525746 11.00000 -1.20000 H88B 2 0.135868 0.429639 0.567336 11.00000 -1.20000 AFIX 0 C116 1 1.030100 0.331324 0.203694 11.00000 0.10241 0.11269 = 0.09638 0.03745 0.03787 0.04897 AFIX 23 H11C 2 1.026990 0.375736 0.195943 11.00000 -1.20000 H11D 2 0.933466 0.308000 0.208984 11.00000 -1.20000 AFIX 0 C62 1 0.552458 0.398352 0.310828 11.00000 0.13021 0.09593 = 0.07439 -0.00349 0.01559 -0.00027 AFIX 43 H62 2 0.516461 0.400997 0.333483 11.00000 -1.20000 AFIX 0 N7 4 0.154820 0.698921 0.200566 11.00000 0.11066 0.12414 = 0.15187 0.00288 0.03383 0.04084 C34 1 0.716665 0.570184 -0.014831 11.00000 0.10431 0.07996 = 0.07554 0.00543 0.01084 0.01837 AFIX 43 H34 2 0.750537 0.582889 -0.037145 11.00000 -1.20000 AFIX 0 C66 1 0.837889 0.493918 0.257396 11.00000 0.09290 0.08467 = 0.11729 -0.01145 -0.00048 0.01585 C25 1 0.291515 0.566454 0.233511 11.00000 0.09641 0.10953 = 0.07660 -0.00535 0.02257 0.01694 AFIX 43 H25 2 0.253210 0.578806 0.254531 11.00000 -1.20000 AFIX 0 C26 1 0.359266 0.515141 0.232780 11.00000 0.11909 0.12399 = 0.06917 0.02326 0.02210 0.03488 AFIX 43 H26 2 0.366623 0.492169 0.253596 11.00000 -1.20000 AFIX 0 C39 1 0.441646 0.844707 -0.050816 11.00000 0.21635 0.08781 = 0.08772 0.01934 -0.02089 0.04644 AFIX 43 H39 2 0.461608 0.829483 -0.073435 11.00000 -1.20000 AFIX 0 C76 1 0.026437 0.284351 0.904785 11.00000 0.11785 0.10348 = 0.10900 -0.03329 -0.00153 0.01695 AFIX 23 H76A 2 -0.006761 0.296502 0.881531 11.00000 -1.20000 H76B 2 -0.030691 0.240135 0.909656 11.00000 -1.20000 AFIX 0 N13 4 -0.468374 -0.211011 0.383702 11.00000 0.22568 0.15002 = 0.11949 0.04624 0.05219 0.03536 C115 1 1.084117 0.292409 0.173894 11.00000 0.07112 0.11094 = 0.08877 0.03113 0.00553 0.02693 AFIX 23 H11E 2 1.181066 0.316588 0.169414 11.00000 -1.20000 H11F 2 1.090434 0.249186 0.182817 11.00000 -1.20000 AFIX 0 C19 1 0.952595 0.300382 0.702358 11.00000 0.11976 0.08811 = 0.07613 -0.00964 0.01678 0.01810 AFIX 43 H19 2 0.940814 0.332889 0.719373 11.00000 -1.20000 AFIX 0 C123 1 1.085226 0.250244 0.111655 11.00000 0.07377 0.12919 = 0.10487 0.01738 0.02218 0.02705 AFIX 23 H12G 2 1.103206 0.209235 0.121096 11.00000 -1.20000 H12H 2 1.177669 0.281816 0.110606 11.00000 -1.20000 AFIX 0 C109 1 0.786750 0.211533 0.268590 11.00000 0.11491 0.16830 = 0.17467 0.09191 0.07207 0.07399 AFIX 23 H10E 2 0.849060 0.239481 0.287304 11.00000 -1.20000 H10F 2 0.770210 0.240752 0.249742 11.00000 -1.20000 AFIX 0 C63 1 0.667584 0.447024 0.302007 11.00000 0.11526 0.08100 = 0.07556 -0.00771 -0.00381 0.00894 AFIX 43 H63 2 0.711144 0.481956 0.318486 11.00000 -1.20000 AFIX 0 C101 1 0.434399 0.010653 0.374414 11.00000 0.11187 0.23009 = 0.20724 0.15104 0.05192 0.07007 AFIX 23 H10G 2 0.368792 0.036833 0.382818 11.00000 -1.20000 H10H 2 0.382802 -0.022564 0.356248 11.00000 -1.20000 AFIX 0 C96 1 0.486283 0.282382 0.521168 11.00000 0.09620 0.08180 = 0.14115 0.02091 0.03155 0.02508 AFIX 23 H96A 2 0.549195 0.303828 0.541547 11.00000 -1.20000 H96B 2 0.519071 0.305797 0.499832 11.00000 -1.20000 AFIX 0 C68 1 0.444035 0.189569 0.860788 11.00000 0.11241 0.14046 = 0.10403 -0.03341 -0.01255 0.03147 AFIX 23 H68A 2 0.399584 0.143518 0.866025 11.00000 -1.20000 H68B 2 0.421841 0.195201 0.835583 11.00000 -1.20000 AFIX 0 C3 1 0.839293 0.387275 0.385150 11.00000 0.14028 0.09172 = 0.08321 0.01884 0.00134 0.04381 AFIX 43 H3A 2 0.816321 0.426961 0.378353 11.00000 -1.20000 AFIX 0 C5 1 0.931916 0.290850 0.370663 11.00000 0.11933 0.09832 = 0.06808 0.00212 0.00742 0.04462 AFIX 43 H5A 2 0.970674 0.266257 0.353882 11.00000 -1.20000 AFIX 0 C69 1 0.600764 0.201024 0.866999 11.00000 0.10192 0.13988 = 0.13879 -0.01421 -0.00902 0.03267 AFIX 23 H69A 2 0.622939 0.196909 0.892371 11.00000 -1.20000 H69B 2 0.645208 0.246670 0.861046 11.00000 -1.20000 AFIX 0 C85 1 0.340040 0.424431 0.437046 11.00000 0.11903 0.14316 = 0.12158 0.04999 0.00321 0.00794 AFIX 23 H85A 2 0.340114 0.470174 0.444999 11.00000 -1.20000 H85B 2 0.439398 0.422183 0.434902 11.00000 -1.20000 AFIX 0 C97 1 0.493529 0.209331 0.516538 11.00000 0.16043 0.08496 = 0.12997 0.02868 0.04302 0.05314 AFIX 23 H97A 2 0.464601 0.186955 0.538432 11.00000 -1.20000 H97B 2 0.425307 0.187645 0.497176 11.00000 -1.20000 AFIX 0 C103 1 0.425509 0.059398 0.300020 11.00000 0.10184 0.10219 = 0.12612 0.00916 0.00245 0.06099 AFIX 23 H10I 2 0.398151 0.089471 0.282949 11.00000 -1.20000 H10J 2 0.338649 0.035575 0.310621 11.00000 -1.20000 AFIX 0 C129 1 1.056204 0.462089 0.106350 11.00000 0.11236 0.12046 = 0.19093 0.06946 -0.01952 0.00092 AFIX 23 H12I 2 0.996014 0.448431 0.084435 11.00000 -1.20000 H12J 2 1.141965 0.494521 0.100243 11.00000 -1.20000 AFIX 0 C38 1 0.451305 0.805359 -0.021607 11.00000 0.12009 0.07226 = 0.07280 0.00641 -0.01869 0.01769 C117 1 1.129008 0.337770 0.237112 11.00000 0.11331 0.12044 = 0.09085 0.02603 0.00122 0.04801 AFIX 23 H11G 2 1.225841 0.359973 0.231383 11.00000 -1.20000 H11H 2 1.130764 0.293147 0.244769 11.00000 -1.20000 AFIX 0 C75 1 0.184031 0.282495 0.904034 11.00000 0.10667 0.07380 = 0.08854 -0.01570 -0.00387 0.01006 AFIX 23 H75A 2 0.238323 0.326554 0.897978 11.00000 -1.20000 H75B 2 0.217252 0.274532 0.928110 11.00000 -1.20000 AFIX 0 C48 1 -0.508283 -0.207872 0.255209 11.00000 0.10422 0.11321 = 0.11091 0.00553 -0.01796 -0.02125 AFIX 43 H48 2 -0.572753 -0.231563 0.237172 11.00000 -1.20000 AFIX 0 C23 1 0.209277 0.655517 0.201984 11.00000 0.06959 0.10670 = 0.10597 -0.00137 0.01962 0.00198 C71 1 0.177504 0.242753 0.839325 11.00000 0.10190 0.17595 = 0.06855 -0.01366 -0.02951 0.03235 AFIX 23 H71A 2 0.191486 0.205530 0.824070 11.00000 -1.20000 H71B 2 0.075876 0.242209 0.837504 11.00000 -1.20000 AFIX 0 C47 1 -0.529548 -0.222297 0.290064 11.00000 0.09118 0.08867 = 0.13204 0.02372 0.00125 -0.01045 AFIX 43 H47 2 -0.606702 -0.256288 0.295979 11.00000 -1.20000 AFIX 0 C84 1 0.276649 0.377817 0.465663 11.00000 0.13237 0.10165 = 0.09305 0.02454 0.02304 0.00370 AFIX 23 H84A 2 0.175259 0.376832 0.466976 11.00000 -1.20000 H84B 2 0.285576 0.332505 0.459487 11.00000 -1.20000 AFIX 0 C4 1 0.893088 0.348252 0.361114 11.00000 0.14846 0.11372 = 0.07261 0.02048 0.01901 0.04972 AFIX 43 H4A 2 0.903464 0.361301 0.337544 11.00000 -1.20000 AFIX 0 C79 1 0.136570 0.160782 0.885538 11.00000 0.11946 0.08689 = 0.10885 -0.02797 -0.00569 -0.00423 AFIX 23 H79A 2 0.161902 0.129288 0.868294 11.00000 -1.20000 H79B 2 0.034606 0.158275 0.881584 11.00000 -1.20000 AFIX 0 C92 1 0.360165 0.363024 0.601302 11.00000 0.13498 0.10611 = 0.10231 -0.00244 -0.00801 0.02783 AFIX 23 H92A 2 0.375526 0.317760 0.600558 11.00000 -1.20000 H92B 2 0.260521 0.360364 0.606298 11.00000 -1.20000 AFIX 0 C43 1 0.413585 0.828570 0.011248 11.00000 0.15870 0.12728 = 0.07512 0.01695 0.00068 0.05354 AFIX 43 H43 2 0.414926 0.802973 0.031316 11.00000 -1.20000 AFIX 0 C93 1 0.459512 0.406519 0.631017 11.00000 0.27146 0.19175 = 0.08339 -0.02344 -0.03611 -0.00231 AFIX 23 H93A 2 0.558584 0.407684 0.626040 11.00000 -1.20000 H93B 2 0.447077 0.452224 0.630527 11.00000 -1.20000 AFIX 0 C45 1 -0.454219 -0.198959 0.354113 11.00000 0.13552 0.08859 = 0.10929 0.01544 0.01285 0.01147 C80 1 0.163743 0.139048 0.923232 11.00000 0.17099 0.09843 = 0.15329 0.02504 0.00525 -0.00849 AFIX 23 H80A 2 0.266201 0.145988 0.928848 11.00000 -1.20000 H80B 2 0.124547 0.165130 0.940779 11.00000 -1.20000 AFIX 0 C89 1 -0.071974 0.386316 0.546621 11.00000 0.12881 0.12781 = 0.16798 -0.04417 -0.01548 0.06887 AFIX 23 H89A 2 -0.114733 0.365494 0.523627 11.00000 -1.20000 H89B 2 -0.096117 0.353349 0.564764 11.00000 -1.20000 AFIX 0 C118 1 1.082410 0.377517 0.267913 11.00000 0.15119 0.13635 = 0.11177 0.00969 0.02653 0.04844 AFIX 137 H11I 2 1.095012 0.423695 0.261917 11.00000 -1.50000 H11J 2 1.139866 0.375086 0.289407 11.00000 -1.50000 H11K 2 0.982973 0.358830 0.271834 11.00000 -1.50000 AFIX 0 C121 1 0.697223 0.121574 0.154631 11.00000 0.10217 0.10669 = 0.12764 0.04145 0.00936 0.01820 AFIX 23 H12K 2 0.662919 0.141751 0.175454 11.00000 -1.20000 H12L 2 0.637057 0.126812 0.133778 11.00000 -1.20000 AFIX 0 C105 1 0.396174 -0.023788 0.243622 11.00000 0.11707 0.09677 = 0.23204 -0.02640 -0.00963 0.02980 AFIX 23 H10K 2 0.365290 0.010835 0.230437 11.00000 -1.20000 H10L 2 0.450708 -0.046413 0.228083 11.00000 -1.20000 AFIX 0 C124 1 1.020364 0.233995 0.073500 11.00000 0.11826 0.18635 = 0.10822 0.03131 -0.00599 -0.00158 AFIX 23 H12M 2 1.025756 0.274514 0.060391 11.00000 -1.20000 H12N 2 0.921009 0.208828 0.073223 11.00000 -1.20000 AFIX 0 C77 1 0.007877 0.334959 0.933487 11.00000 0.10819 0.12612 = 0.19164 -0.04115 -0.00091 0.03167 AFIX 23 H77A 2 0.047167 0.323424 0.956210 11.00000 -1.20000 H77B 2 0.064618 0.378813 0.927870 11.00000 -1.20000 AFIX 0 N6 4 1.026873 0.438804 0.648880 11.00000 0.37182 0.09670 = 0.12488 -0.00720 -0.00923 0.03362 C104 1 0.489983 0.007809 0.279434 11.00000 0.13239 0.12396 = 0.21661 -0.03642 -0.02882 0.06717 AFIX 23 H10M 2 0.497600 -0.028178 0.295091 11.00000 -1.20000 H10N 2 0.586274 0.029559 0.273085 11.00000 -1.20000 AFIX 0 C40 1 0.403909 0.904851 -0.047438 11.00000 0.29395 0.10054 = 0.10995 0.02654 -0.02725 0.06032 AFIX 43 H40 2 0.402867 0.930824 -0.067366 11.00000 -1.20000 AFIX 0 C98 1 0.639264 0.200147 0.508360 11.00000 0.19065 0.12868 = 0.31392 0.06714 0.13594 0.07535 AFIX 137 H98A 2 0.671051 0.224094 0.487425 11.00000 -1.50000 H98B 2 0.634704 0.153115 0.503920 11.00000 -1.50000 H98C 2 0.705679 0.217330 0.528480 11.00000 -1.50000 AFIX 0 C72 1 0.260267 0.307820 0.824840 11.00000 0.13067 0.21998 = 0.13934 0.07109 -0.04742 -0.01261 AFIX 23 H72A 2 0.362919 0.310857 0.827045 11.00000 -1.20000 H72B 2 0.240103 0.346367 0.837784 11.00000 -1.20000 AFIX 0 C108 1 0.650665 0.183135 0.283555 11.00000 0.10057 0.15142 = 0.17032 0.08222 0.02534 0.06211 AFIX 23 H10O 2 0.585048 0.157321 0.264749 11.00000 -1.20000 H10P 2 0.609407 0.219330 0.292372 11.00000 -1.20000 AFIX 0 C86 1 0.264819 0.410069 0.400913 11.00000 0.20571 0.18598 = 0.14353 0.06217 0.02153 0.00768 AFIX 137 H86A 2 0.252328 0.363240 0.394043 11.00000 -1.50000 H86B 2 0.320965 0.436954 0.383725 11.00000 -1.50000 H86C 2 0.172460 0.420713 0.401576 11.00000 -1.50000 AFIX 0 C112 1 0.527562 0.202100 0.372289 11.00000 0.11819 0.22939 = 0.17454 -0.05899 0.00449 0.06057 AFIX 23 H11N 2 0.612236 0.228084 0.361667 11.00000 -1.20000 H11O 2 0.559681 0.178843 0.392125 11.00000 -1.20000 AFIX 0 C70 1 0.665643 0.152524 0.845203 11.00000 0.13115 0.17932 = 0.13949 -0.00333 -0.00714 0.06158 AFIX 137 H70A 2 0.622688 0.107183 0.851021 11.00000 -1.50000 H70B 2 0.767440 0.162042 0.850784 11.00000 -1.50000 H70C 2 0.647878 0.157638 0.820004 11.00000 -1.50000 AFIX 0 C90 1 -0.131174 0.444732 0.555577 11.00000 0.13449 0.21986 = 0.25089 -0.03380 0.01813 0.03446 AFIX 137 H90A 2 -0.090066 0.464895 0.578522 11.00000 -1.50000 H90B 2 -0.233687 0.430355 0.556609 11.00000 -1.50000 H90C 2 -0.108425 0.477092 0.537448 11.00000 -1.50000 AFIX 0 C110 1 0.863084 0.163565 0.253622 11.00000 0.17375 0.20133 = 0.14189 0.06903 0.07142 0.11041 AFIX 137 H11P 2 0.798261 0.130974 0.237770 11.00000 -1.50000 H11Q 2 0.899515 0.141085 0.272823 11.00000 -1.50000 H11R 2 0.941617 0.187127 0.240441 11.00000 -1.50000 AFIX 0 C100 1 0.484467 -0.023297 0.404420 11.00000 0.13615 0.32173 = 0.28679 0.23593 0.09507 0.07978 AFIX 23 H10Q 2 0.556468 -0.046066 0.396316 11.00000 -1.20000 H10R 2 0.529608 0.010017 0.423248 11.00000 -1.20000 AFIX 0 C22 1 1.004393 0.384695 0.658098 11.00000 0.26132 0.07980 = 0.10256 -0.00342 0.01469 0.02663 C94 1 0.433305 0.382922 0.665730 11.00000 0.42719 0.18846 = 0.14166 -0.04239 -0.09969 0.10759 AFIX 137 H94A 2 0.368705 0.405910 0.676936 11.00000 -1.50000 H94B 2 0.522357 0.391378 0.679971 11.00000 -1.50000 H94C 2 0.391009 0.335411 0.663920 11.00000 -1.50000 AFIX 0 C122 1 0.681747 0.047098 0.159935 11.00000 0.15402 0.11892 = 0.21614 0.04678 0.00611 0.00712 AFIX 137 H12O 2 0.717945 0.027000 0.139724 11.00000 -1.50000 H12P 2 0.582112 0.025696 0.161897 11.00000 -1.50000 H12Q 2 0.735388 0.041463 0.181541 11.00000 -1.50000 AFIX 0 N12 4 0.306162 0.930535 0.075759 11.00000 0.77230 0.37590 = 0.13926 0.04020 0.11472 0.41150 C42 1 0.374343 0.888854 0.014449 11.00000 0.21632 0.14086 = 0.09805 0.01020 -0.00684 0.08935 C73 1 0.207919 0.305060 0.785180 11.00000 0.12336 0.34085 = 0.12652 0.08914 -0.01980 0.03478 AFIX 23 H73A 2 0.199311 0.259831 0.774981 11.00000 -1.20000 H73B 2 0.112868 0.314139 0.783840 11.00000 -1.20000 AFIX 0 C44 1 0.330434 0.910787 0.048768 11.00000 0.42078 0.23907 = 0.09987 0.01127 0.02264 0.21111 C113 1 0.439239 0.250717 0.387045 11.00000 0.13338 0.18211 = 0.18340 -0.04926 0.04816 -0.00083 AFIX 23 H11S 2 0.503073 0.290255 0.398933 11.00000 -1.20000 H11T 2 0.385170 0.265149 0.367452 11.00000 -1.20000 AFIX 0 C78 1 -0.138489 0.340556 0.938298 11.00000 0.15272 0.17095 = 0.29308 -0.06980 0.03808 0.02135 AFIX 137 H78A 2 -0.174003 0.358794 0.917333 11.00000 -1.50000 H78B 2 -0.140032 0.369781 0.959008 11.00000 -1.50000 H78C 2 -0.198257 0.296794 0.941736 11.00000 -1.50000 AFIX 0 C106 1 0.275286 -0.070790 0.256286 11.00000 0.20286 0.14670 = 0.27049 0.05233 0.06134 0.04530 AFIX 137 H10S 2 0.308132 -0.097847 0.273820 11.00000 -1.50000 H10T 2 0.225034 -0.099291 0.236432 11.00000 -1.50000 H10U 2 0.211687 -0.046725 0.267092 11.00000 -1.50000 AFIX 0 C130 1 0.975141 0.495762 0.132987 11.00000 0.10967 0.12655 = 0.32850 0.03219 -0.03397 0.00859 AFIX 137 H13A 2 0.877809 0.469836 0.133352 11.00000 -1.50000 H13B 2 0.975257 0.540347 0.125779 11.00000 -1.50000 H13C 2 1.021340 0.498293 0.156594 11.00000 -1.50000 AFIX 0 C41 1 0.367426 0.927234 -0.014721 11.00000 0.27194 0.14655 = 0.11780 0.00461 -0.02969 0.11838 AFIX 43 H41 2 0.338653 0.967531 -0.012381 11.00000 -1.20000 AFIX 0 C99 1 0.371788 -0.070632 0.418692 11.00000 0.25790 0.27715 = 0.26047 0.13063 0.08178 0.18118 AFIX 137 H99A 2 0.292097 -0.050521 0.422363 11.00000 -1.50000 H99B 2 0.404684 -0.084481 0.441262 11.00000 -1.50000 H99C 2 0.341880 -0.109115 0.402165 11.00000 -1.50000 AFIX 0 C125 1 1.129508 0.185597 0.056127 11.00000 0.19512 0.50008 = 0.09319 -0.07845 0.02406 0.00092 AFIX 23 H12R 2 1.231435 0.205218 0.060803 11.00000 -1.20000 H12S 2 1.104808 0.139121 0.062856 11.00000 -1.20000 AFIX 0 C81 1 0.090828 0.065248 0.924140 11.00000 0.28230 0.16836 = 0.18647 0.05559 -0.03864 -0.03773 AFIX 23 H81A 2 -0.012297 0.059488 0.920372 11.00000 -1.20000 H81B 2 0.123291 0.040462 0.904739 11.00000 -1.20000 AFIX 0 C114 1 0.344624 0.216352 0.411697 11.00000 0.29113 0.18459 = 0.22464 -0.02907 0.10598 -0.01792 AFIX 137 H11U 2 0.247350 0.209275 0.402009 11.00000 -1.50000 H11V 2 0.355750 0.242711 0.433990 11.00000 -1.50000 H11W 2 0.366320 0.173660 0.415886 11.00000 -1.50000 AFIX 0 C74 1 0.298440 0.350847 0.764214 11.00000 0.14833 0.27538 = 0.15738 0.05945 -0.01963 0.01344 AFIX 137 H74A 2 0.301816 0.396015 0.772940 11.00000 -1.50000 H74B 2 0.261798 0.344758 0.739580 11.00000 -1.50000 H74C 2 0.393505 0.343029 0.765808 11.00000 -1.50000 AFIX 0 C82 1 0.121399 0.038761 0.957465 11.00000 0.39879 0.20123 = 0.39972 0.11613 -0.06350 0.04064 AFIX 137 H82A 2 0.216081 0.061580 0.966756 11.00000 -1.50000 H82B 2 0.116657 -0.008475 0.953918 11.00000 -1.50000 H82C 2 0.052150 0.045249 0.974278 11.00000 -1.50000 AFIX 0 C126 1 1.076823 0.195257 0.020572 11.00000 0.31964 0.40057 = 0.30342 -0.02131 0.12401 -0.06714 AFIX 137 H12T 2 0.975462 0.175401 0.017884 11.00000 -1.50000 H12U 2 1.125800 0.174270 0.003218 11.00000 -1.50000 H12V 2 1.093900 0.242574 0.016786 11.00000 -1.50000 AFIX 6 O7 5 0.150273 0.228695 0.316795 11.00000 0.21465 0.13970 = 0.16338 0.02387 0.07062 0.05060 H7A 2 0.127406 0.195730 0.330294 11.00000 -1.50000 H7B 2 0.193883 0.217287 0.299078 11.00000 -1.50000 AFIX 0 HKLF 4 REM exp_4349 in P-1 REM R1 = 0.0805 for 8049 Fo > 4sig(Fo) and 0.2499 for all 25119 data REM 1577 parameters refined using 4 restraints END WGHT 0.0700 0.9277 REM Highest difference peak 0.400, deepest hole -0.280, 1-sigma level 0.041 Q1 1 1.1073 0.2128 0.0467 11.00000 0.05 0.40 ; _shelx_res_checksum 60921 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Si1 Si 0.52675(16) 0.32722(8) 0.12718(4) 0.0613(4) Uani 1 1 d . . Si2 Si 0.99470(16) 0.04639(8) 0.34809(4) 0.0615(4) Uani 1 1 d . . F3 F 0.6311(3) 0.31363(15) 0.16220(7) 0.0805(9) Uani 1 1 d . . F1 F 0.4205(3) 0.34195(15) 0.09274(7) 0.0840(9) Uani 1 1 d . . F2 F 0.4260(3) 0.35787(15) 0.15597(7) 0.0845(9) Uani 1 1 d . . F4 F 0.6279(3) 0.29785(15) 0.09828(7) 0.0835(9) Uani 1 1 d . . F12 F 1.0292(4) -0.02893(15) 0.33875(9) 0.1067(11) Uani 1 1 d . . F11 F 0.9592(4) 0.12204(15) 0.35588(8) 0.1052(11) Uani 1 1 d . . F9 F 0.8528(3) 0.02759(17) 0.31925(9) 0.1184(12) Uani 1 1 d . . F6 F 0.4223(3) 0.25034(14) 0.13018(8) 0.0951(10) Uani 1 1 d . . F5 F 0.6314(3) 0.40428(14) 0.12470(8) 0.0941(10) Uani 1 1 d . . O5 O -0.1609(4) -0.08695(18) 0.20518(10) 0.0915(13) Uani 1 1 d . . O6 O 0.3309(4) 0.21343(16) 0.25948(9) 0.0712(11) Uani 1 1 d . . O1 O 1.0052(4) 0.23271(18) 0.47390(9) 0.0835(12) Uani 1 1 d . . O2 O 1.0573(5) 0.20875(18) 0.57659(10) 0.1066(16) Uani 1 1 d . . O3 O 0.4758(5) 0.5990(2) 0.10528(10) 0.0959(14) Uani 1 1 d . . O4 O 0.5595(5) 0.7260(2) 0.02966(10) 0.1027(14) Uani 1 1 d . . N16 N 0.3432(4) 0.1950(2) 0.19893(10) 0.0650(12) Uani 1 1 d . . H16 H 0.3806 0.2139 0.1803 0.078 Uiso 1 1 calc R U F10 F 1.0900(4) 0.07491(17) 0.31353(9) 0.1250(14) Uani 1 1 d . . F8 F 0.8963(4) 0.01707(19) 0.38100(10) 0.1449(16) Uani 1 1 d . . N17 N 0.4801(4) 0.2906(2) 0.22705(10) 0.0660(12) Uani 1 1 d . . H17 H 0.5099 0.2971 0.2057 0.079 Uiso 1 1 calc R U F7 F 1.1344(4) 0.0669(2) 0.37640(10) 0.1451(15) Uani 1 1 d . . N11 N 0.4889(5) 0.7447(3) -0.02772(12) 0.0903(16) Uani 1 1 d . . H11X H 0.4778 0.7279 -0.0495 0.108 Uiso 1 1 calc R U N15 N -0.0162(4) 0.0051(2) 0.23629(10) 0.0721(13) Uani 1 1 d . . H15 H -0.0021 0.0258 0.2571 0.086 Uiso 1 1 calc R U N4 N 1.0677(5) 0.0986(2) 0.57735(12) 0.0800(14) Uani 1 1 d . . H4 H 1.0573 0.0645 0.5907 0.096 Uiso 1 1 calc R U N10 N 0.5777(5) 0.6529(3) -0.01719(11) 0.0826(15) Uani 1 1 d . . H10V H 0.5703 0.6478 -0.0403 0.099 Uiso 1 1 calc R U N14 N -0.1818(5) -0.0697(2) 0.26538(11) 0.0791(14) Uani 1 1 d . . H14 H -0.1418 -0.0444 0.2838 0.095 Uiso 1 1 calc R U N8 N 0.4696(4) 0.5092(2) 0.14012(11) 0.0752(13) Uani 1 1 d . . H8 H 0.4885 0.4702 0.1405 0.090 Uiso 1 1 calc R U N20 N 0.3068(5) 0.3572(2) 0.53287(12) 0.0766(13) Uani 1 1 d . . C59 C 0.3795(5) 0.2311(3) 0.23100(15) 0.0569(14) Uani 1 1 d . . N3 N 1.0301(5) 0.1331(2) 0.44843(12) 0.0833(15) Uani 1 1 d . . H3 H 1.0153 0.1087 0.4287 0.100 Uiso 1 1 calc R U N2 N 0.9499(5) 0.2094(2) 0.41365(11) 0.0823(14) Uani 1 1 d . . H2 H 0.9434 0.1793 0.3965 0.099 Uiso 1 1 calc R U C57 C 0.2511(5) 0.1298(3) 0.19288(14) 0.0618(14) Uani 1 1 d . . C58 C 0.1586(5) 0.0984(2) 0.21787(13) 0.0597(14) Uani 1 1 d . . H58 H 0.1541 0.1198 0.2401 0.072 Uiso 1 1 calc R U C60 C 0.5388(6) 0.3407(3) 0.25282(14) 0.0606(14) Uani 1 1 d . . N9 N 0.5728(5) 0.5130(2) 0.08601(11) 0.0784(14) Uani 1 1 d . . H9 H 0.5896 0.4756 0.0926 0.094 Uiso 1 1 calc R U N19 N 0.2188(6) 0.2308(2) 0.87839(13) 0.0875(15) Uani 1 1 d . . N5 N 1.0065(5) 0.1507(2) 0.62750(12) 0.0886(16) Uani 1 1 d . . H5 H 0.9929 0.1112 0.6358 0.106 Uiso 1 1 calc R U N22 N 0.9979(5) 0.2795(3) 0.13818(14) 0.0839(15) Uani 1 1 d . . N21 N 0.5234(6) 0.1008(3) 0.32914(16) 0.0978(17) Uani 1 1 d . . C50 C -0.2985(6) -0.1224(3) 0.27217(16) 0.0682(16) Uani 1 1 d . . C15 C 1.0450(7) 0.1570(3) 0.59233(16) 0.0822(19) Uani 1 1 d . . C7 C 0.8551(5) 0.3076(3) 0.42991(14) 0.0704(16) Uani 1 1 d . . H7 H 0.8400 0.2934 0.4531 0.085 Uiso 1 1 calc R U C31 C 0.6216(6) 0.5338(3) 0.05210(14) 0.0671(16) Uani 1 1 d . . C52 C -0.1236(6) -0.0535(3) 0.23297(16) 0.0725(17) Uani 1 1 d . . C30 C 0.5019(6) 0.5449(3) 0.10990(15) 0.0731(17) Uani 1 1 d . . C8 C 0.9955(6) 0.1944(3) 0.44745(16) 0.0684(16) Uani 1 1 d . . C37 C 0.5425(7) 0.7088(3) -0.00216(18) 0.0851(19) Uani 1 1 d . . C65 C 0.6553(6) 0.3909(3) 0.24359(14) 0.0659(15) Uani 1 1 d . . H65 H 0.6911 0.3892 0.2209 0.079 Uiso 1 1 calc R U C16 C 0.9872(6) 0.2027(3) 0.65104(15) 0.0779(17) Uani 1 1 d . . C51 C -0.3182(6) -0.1351(3) 0.30806(15) 0.0743(16) Uani 1 1 d . . H51 H -0.2549 -0.1105 0.3260 0.089 Uiso 1 1 calc R U C55 C 0.1723(7) 0.0352(3) 0.15164(15) 0.112(3) Uani 1 1 d . . H55 H 0.1778 0.0135 0.1295 0.134 Uiso 1 1 calc R U C53 C 0.0727(6) 0.0346(3) 0.20929(14) 0.0705(16) Uani 1 1 d . . C24 C 0.2806(6) 0.6001(3) 0.20233(18) 0.0807(18) Uani 1 1 d . . C32 C 0.7124(6) 0.5003(3) 0.03568(15) 0.0804(18) Uani 1 1 d . . H32 H 0.7431 0.4662 0.0472 0.097 Uiso 1 1 calc R U C29 C 0.3397(5) 0.5828(3) 0.17108(15) 0.0728(17) Uani 1 1 d . . H29 H 0.3327 0.6065 0.1505 0.087 Uiso 1 1 calc R U C28 C 0.4085(6) 0.5309(3) 0.17035(15) 0.0663(15) Uani 1 1 d . . C14 C 1.0526(6) 0.1208(2) 0.51328(15) 0.0706(16) Uani 1 1 d . . H14A H 0.9946 0.1507 0.5174 0.085 Uiso 1 1 calc R U C61 C 0.4882(6) 0.3456(3) 0.28721(15) 0.0832(18) Uani 1 1 d . . H61 H 0.4106 0.3129 0.2941 0.100 Uiso 1 1 calc R U N18 N 0.9352(6) 0.5346(3) 0.24933(18) 0.142(3) Uani 1 1 d . . C2 C 0.8201(6) 0.3659(3) 0.41983(16) 0.0770(17) Uani 1 1 d . . C9 C 1.0877(7) 0.1055(3) 0.47853(16) 0.0731(17) Uani 1 1 d . . C36 C 0.5763(5) 0.5857(3) 0.03584(13) 0.0688(16) Uani 1 1 d . . H36 H 0.5152 0.6081 0.0472 0.083 Uiso 1 1 calc R U C13 C 1.1071(6) 0.0899(3) 0.54158(16) 0.0691(16) Uani 1 1 d . . C91 C 0.3919(6) 0.3938(3) 0.56575(17) 0.093(2) Uani 1 1 d . . H91A H 0.4931 0.3979 0.5621 0.111 Uiso 1 1 calc R U H91B H 0.3762 0.4389 0.5673 0.111 Uiso 1 1 calc R U C56 C 0.2576(6) 0.0991(3) 0.15947(15) 0.090(2) Uani 1 1 d . . H56 H 0.3180 0.1210 0.1426 0.108 Uiso 1 1 calc R U C111 C 0.4425(7) 0.1504(4) 0.34427(18) 0.103(2) Uani 1 1 d . . H11L H 0.4111 0.1741 0.3245 0.123 Uiso 1 1 calc R U H11M H 0.3571 0.1253 0.3550 0.123 Uiso 1 1 calc R U N1 N 0.7053(6) 0.4311(3) 0.46598(15) 0.114(2) Uani 1 1 d . . C18 C 0.9410(6) 0.2342(3) 0.71108(16) 0.097(2) Uani 1 1 d . . H18 H 0.9207 0.2221 0.7344 0.116 Uiso 1 1 calc R U C11 C 1.2206(6) 0.0296(3) 0.49996(18) 0.090(2) Uani 1 1 d . . H11 H 1.2772 -0.0008 0.4955 0.108 Uiso 1 1 calc R U C54 C 0.0781(7) 0.0028(3) 0.17642(16) 0.106(2) Uani 1 1 d . . H54 H 0.0198 -0.0399 0.1707 0.127 Uiso 1 1 calc R U C6 C 0.9137(6) 0.2693(3) 0.40517(16) 0.0727(16) Uani 1 1 d . . C128 C 1.0991(6) 0.4012(3) 0.12100(16) 0.107(2) Uani 1 1 d . . H12A H 1.1512 0.4136 0.1441 0.128 Uiso 1 1 calc R U H12B H 1.1625 0.3859 0.1047 0.128 Uiso 1 1 calc R U C83 C 0.3536(6) 0.4016(3) 0.50146(17) 0.088(2) Uani 1 1 d . . H83A H 0.3406 0.4463 0.5075 0.106 Uiso 1 1 calc R U H83B H 0.4557 0.4056 0.4990 0.106 Uiso 1 1 calc R U C46 C -0.4347(7) -0.1857(3) 0.31667(18) 0.0842(19) Uani 1 1 d . . C35 C 0.6248(6) 0.6035(3) 0.00184(15) 0.0721(16) Uani 1 1 d . . C12 C 1.1875(6) 0.0432(3) 0.53514(16) 0.0806(18) Uani 1 1 d . . H12 H 1.2193 0.0211 0.5541 0.097 Uiso 1 1 calc R U C49 C -0.3921(7) -0.1585(3) 0.24611(16) 0.0885(19) Uani 1 1 d . . H49 H -0.3780 -0.1498 0.2220 0.106 Uiso 1 1 calc R U C20 C 0.9819(7) 0.3159(3) 0.66786(18) 0.097(2) Uani 1 1 d . . C64 C 0.7177(6) 0.4431(3) 0.26806(18) 0.0768(17) Uani 1 1 d . . C119 C 0.8519(5) 0.2317(3) 0.14201(16) 0.091(2) Uani 1 1 d . . H11A H 0.8053 0.2496 0.1615 0.110 Uiso 1 1 calc R U H11B H 0.7933 0.2317 0.1201 0.110 Uiso 1 1 calc R U C21 C 0.9985(7) 0.2683(3) 0.64209(16) 0.101(2) Uani 1 1 d . . H21 H 1.0173 0.2806 0.6187 0.121 Uiso 1 1 calc R U C87 C 0.1457(6) 0.3453(3) 0.53701(15) 0.0779(17) Uani 1 1 d . . H87A H 0.0961 0.3227 0.5151 0.094 Uiso 1 1 calc R U H87B H 0.1200 0.3152 0.5564 0.094 Uiso 1 1 calc R U C127 C 0.9663(6) 0.3438(3) 0.12538(16) 0.096(2) Uani 1 1 d . . H12C H 0.9056 0.3593 0.1423 0.115 Uiso 1 1 calc R U H12D H 0.9120 0.3340 0.1024 0.115 Uiso 1 1 calc R U C10 C 1.1704(6) 0.0607(3) 0.47189(17) 0.0852(19) Uani 1 1 d . . H10 H 1.1925 0.0514 0.4485 0.102 Uiso 1 1 calc R U C67 C 0.3801(7) 0.2369(3) 0.88361(15) 0.0927(19) Uani 1 1 d . . H67A H 0.4289 0.2827 0.8789 0.111 Uiso 1 1 calc R U H67B H 0.4017 0.2301 0.9087 0.111 Uiso 1 1 calc R U C33 C 0.7574(6) 0.5182(3) 0.00187(17) 0.093(2) Uani 1 1 d . . H33 H 0.8160 0.4947 -0.0097 0.111 Uiso 1 1 calc R U C27 C 0.4178(6) 0.4960(3) 0.20184(16) 0.0867(19) Uani 1 1 d . . H27 H 0.4629 0.4604 0.2019 0.104 Uiso 1 1 calc R U C17 C 0.9587(6) 0.1860(3) 0.68616(16) 0.0829(18) Uani 1 1 d . . H17A H 0.9515 0.1421 0.6928 0.099 Uiso 1 1 calc R U C102 C 0.5614(6) 0.0569(3) 0.35798(17) 0.118(3) Uani 1 1 d . . H10A H 0.6187 0.0858 0.3771 0.141 Uiso 1 1 calc R U H10B H 0.6210 0.0294 0.3478 0.141 Uiso 1 1 calc R U C1 C 0.7569(7) 0.4034(3) 0.44598(17) 0.0827(19) Uani 1 1 d . . C95 C 0.3346(6) 0.2872(3) 0.52721(15) 0.0851(19) Uani 1 1 d . . H95A H 0.3032 0.2620 0.5481 0.102 Uiso 1 1 calc R U H95B H 0.2739 0.2649 0.5067 0.102 Uiso 1 1 calc R U C107 C 0.6664(6) 0.1375(3) 0.31437(16) 0.104(2) Uani 1 1 d . . H10C H 0.7256 0.1645 0.3339 0.125 Uiso 1 1 calc R U H10D H 0.7165 0.1042 0.3060 0.125 Uiso 1 1 calc R U C120 C 0.8526(6) 0.1593(3) 0.14931(16) 0.096(2) Uani 1 1 d . . H12E H 0.9130 0.1577 0.1707 0.115 Uiso 1 1 calc R U H12F H 0.8901 0.1386 0.1292 0.115 Uiso 1 1 calc R U C88 C 0.0923(6) 0.4075(3) 0.54468(16) 0.0920(19) Uani 1 1 d . . H88A H 0.1174 0.4387 0.5257 0.110 Uiso 1 1 calc R U H88B H 0.1359 0.4296 0.5673 0.110 Uiso 1 1 calc R U C116 C 1.0301(6) 0.3313(3) 0.20369(17) 0.098(2) Uani 1 1 d . . H11C H 1.0270 0.3757 0.1959 0.118 Uiso 1 1 calc R U H11D H 0.9335 0.3080 0.2090 0.118 Uiso 1 1 calc R U C62 C 0.5525(7) 0.3984(3) 0.31083(16) 0.104(2) Uani 1 1 d . . H62 H 0.5165 0.4010 0.3335 0.125 Uiso 1 1 calc R U N7 N 0.1548(7) 0.6989(3) 0.20057(19) 0.126(2) Uani 1 1 d . . C34 C 0.7167(7) 0.5702(3) -0.01483(16) 0.0869(19) Uani 1 1 d . . H34 H 0.7505 0.5829 -0.0371 0.104 Uiso 1 1 calc R U C66 C 0.8379(8) 0.4939(3) 0.25740(18) 0.100(2) Uani 1 1 d . . C25 C 0.2915(7) 0.5665(4) 0.23351(18) 0.095(2) Uani 1 1 d . . H25 H 0.2532 0.5788 0.2545 0.114 Uiso 1 1 calc R U C26 C 0.3593(7) 0.5151(4) 0.23278(17) 0.102(2) Uani 1 1 d . . H26 H 0.3666 0.4922 0.2536 0.122 Uiso 1 1 calc R U C39 C 0.4416(9) 0.8447(4) -0.05082(18) 0.129(3) Uani 1 1 d . . H39 H 0.4616 0.8295 -0.0734 0.155 Uiso 1 1 calc R U C76 C 0.0264(7) 0.2844(3) 0.90479(17) 0.113(2) Uani 1 1 d . . H76A H -0.0068 0.2965 0.8815 0.135 Uiso 1 1 calc R U H76B H -0.0307 0.2401 0.9097 0.135 Uiso 1 1 calc R U N13 N -0.4684(8) -0.2110(3) 0.38370(17) 0.164(3) Uani 1 1 d . . C115 C 1.0841(6) 0.2924(3) 0.17389(16) 0.0886(19) Uani 1 1 d . . H11E H 1.1811 0.3166 0.1694 0.106 Uiso 1 1 calc R U H11F H 1.0904 0.2492 0.1828 0.106 Uiso 1 1 calc R U C19 C 0.9526(6) 0.3004(3) 0.70236(17) 0.096(2) Uani 1 1 d . . H19 H 0.9408 0.3329 0.7194 0.115 Uiso 1 1 calc R U C123 C 1.0852(6) 0.2502(3) 0.11165(18) 0.101(2) Uani 1 1 d . . H12G H 1.1032 0.2092 0.1211 0.121 Uiso 1 1 calc R U H12H H 1.1777 0.2818 0.1106 0.121 Uiso 1 1 calc R U C109 C 0.7868(7) 0.2115(4) 0.2686(2) 0.142(3) Uani 1 1 d . . H10E H 0.8491 0.2395 0.2873 0.170 Uiso 1 1 calc R U H10F H 0.7702 0.2408 0.2497 0.170 Uiso 1 1 calc R U C63 C 0.6676(7) 0.4470(3) 0.30201(17) 0.094(2) Uani 1 1 d . . H63 H 0.7111 0.4820 0.3185 0.112 Uiso 1 1 calc R U C101 C 0.4344(7) 0.0107(4) 0.3744(2) 0.173(4) Uani 1 1 d . . H10G H 0.3688 0.0368 0.3828 0.208 Uiso 1 1 calc R U H10H H 0.3828 -0.0226 0.3562 0.208 Uiso 1 1 calc R U C96 C 0.4863(6) 0.2824(3) 0.52117(17) 0.105(2) Uani 1 1 d . . H96A H 0.5492 0.3038 0.5415 0.125 Uiso 1 1 calc R U H96B H 0.5191 0.3058 0.4998 0.125 Uiso 1 1 calc R U C68 C 0.4440(8) 0.1896(4) 0.86079(18) 0.120(2) Uani 1 1 d . . H68A H 0.3996 0.1435 0.8660 0.144 Uiso 1 1 calc R U H68B H 0.4218 0.1952 0.8356 0.144 Uiso 1 1 calc R U C3 C 0.8393(7) 0.3873(3) 0.38515(18) 0.102(2) Uani 1 1 d . . H3A H 0.8163 0.4270 0.3784 0.123 Uiso 1 1 calc R U C5 C 0.9319(7) 0.2909(3) 0.37066(16) 0.092(2) Uani 1 1 d . . H5A H 0.9707 0.2663 0.3539 0.111 Uiso 1 1 calc R U C69 C 0.6008(8) 0.2010(4) 0.86700(19) 0.127(3) Uani 1 1 d . . H69A H 0.6229 0.1969 0.8924 0.153 Uiso 1 1 calc R U H69B H 0.6452 0.2467 0.8610 0.153 Uiso 1 1 calc R U C85 C 0.3400(8) 0.4244(4) 0.4370(2) 0.131(3) Uani 1 1 d . . H85A H 0.3401 0.4702 0.4450 0.157 Uiso 1 1 calc R U H85B H 0.4394 0.4222 0.4349 0.157 Uiso 1 1 calc R U C97 C 0.4935(8) 0.2093(3) 0.51654(18) 0.119(3) Uani 1 1 d . . H97A H 0.4646 0.1870 0.5384 0.143 Uiso 1 1 calc R U H97B H 0.4253 0.1876 0.4972 0.143 Uiso 1 1 calc R U C103 C 0.4255(7) 0.0594(3) 0.30002(19) 0.104(2) Uani 1 1 d . . H10I H 0.3982 0.0895 0.2829 0.125 Uiso 1 1 calc R U H10J H 0.3386 0.0356 0.3106 0.125 Uiso 1 1 calc R U C129 C 1.0562(8) 0.4621(4) 0.1064(2) 0.145(3) Uani 1 1 d . . H12I H 0.9960 0.4484 0.0844 0.174 Uiso 1 1 calc R U H12J H 1.1420 0.4945 0.1002 0.174 Uiso 1 1 calc R U C38 C 0.4513(7) 0.8054(3) -0.02161(19) 0.090(2) Uani 1 1 d . . C117 C 1.1290(7) 0.3378(3) 0.23711(17) 0.104(2) Uani 1 1 d . . H11G H 1.2258 0.3600 0.2314 0.125 Uiso 1 1 calc R U H11H H 1.1308 0.2931 0.2448 0.125 Uiso 1 1 calc R U C75 C 0.1840(7) 0.2825(3) 0.90403(16) 0.0923(19) Uani 1 1 d . . H75A H 0.2383 0.3266 0.8980 0.111 Uiso 1 1 calc R U H75B H 0.2173 0.2745 0.9281 0.111 Uiso 1 1 calc R U C48 C -0.5083(7) -0.2079(3) 0.2552(2) 0.118(3) Uani 1 1 d . . H48 H -0.5728 -0.2316 0.2372 0.141 Uiso 1 1 calc R U C23 C 0.2093(7) 0.6555(4) 0.2020(2) 0.097(2) Uani 1 1 d . . C71 C 0.1775(7) 0.2428(4) 0.83932(16) 0.117(2) Uani 1 1 d . . H71A H 0.1915 0.2055 0.8241 0.141 Uiso 1 1 calc R U H71B H 0.0759 0.2422 0.8375 0.141 Uiso 1 1 calc R U C47 C -0.5295(7) -0.2223(3) 0.2901(2) 0.109(2) Uani 1 1 d . . H47 H -0.6067 -0.2563 0.2960 0.131 Uiso 1 1 calc R U C84 C 0.2766(7) 0.3778(3) 0.46566(17) 0.112(2) Uani 1 1 d . . H84A H 0.1753 0.3768 0.4670 0.134 Uiso 1 1 calc R U H84B H 0.2856 0.3325 0.4595 0.134 Uiso 1 1 calc R U C4 C 0.8931(7) 0.3483(4) 0.36111(17) 0.108(2) Uani 1 1 d . . H4A H 0.9035 0.3613 0.3375 0.129 Uiso 1 1 calc R U C79 C 0.1366(7) 0.1608(3) 0.88554(18) 0.111(2) Uani 1 1 d . . H79A H 0.1619 0.1293 0.8683 0.133 Uiso 1 1 calc R U H79B H 0.0346 0.1583 0.8816 0.133 Uiso 1 1 calc R U C92 C 0.3602(7) 0.3630(3) 0.60130(18) 0.115(2) Uani 1 1 d . . H92A H 0.3755 0.3178 0.6006 0.138 Uiso 1 1 calc R U H92B H 0.2605 0.3604 0.6063 0.138 Uiso 1 1 calc R U C43 C 0.4136(8) 0.8286(4) 0.01125(19) 0.117(2) Uani 1 1 d . . H43 H 0.4149 0.8030 0.0313 0.140 Uiso 1 1 calc R U C93 C 0.4595(11) 0.4065(5) 0.6310(2) 0.194(5) Uani 1 1 d . . H93A H 0.5586 0.4077 0.6260 0.233 Uiso 1 1 calc R U H93B H 0.4471 0.4522 0.6305 0.233 Uiso 1 1 calc R U C45 C -0.4542(8) -0.1990(3) 0.3541(2) 0.113(3) Uani 1 1 d . . C80 C 0.1637(9) 0.1390(4) 0.9232(2) 0.147(3) Uani 1 1 d . . H80A H 0.2662 0.1460 0.9288 0.177 Uiso 1 1 calc R U H80B H 0.1245 0.1651 0.9408 0.177 Uiso 1 1 calc R U C89 C -0.0720(8) 0.3863(4) 0.5466(2) 0.137(3) Uani 1 1 d . . H89A H -0.1147 0.3655 0.5236 0.165 Uiso 1 1 calc R U H89B H -0.0961 0.3533 0.5648 0.165 Uiso 1 1 calc R U C118 C 1.0824(7) 0.3775(3) 0.26791(17) 0.130(3) Uani 1 1 d . . H11I H 1.0950 0.4237 0.2619 0.195 Uiso 1 1 calc R U H11J H 1.1399 0.3751 0.2894 0.195 Uiso 1 1 calc R U H11K H 0.9830 0.3588 0.2718 0.195 Uiso 1 1 calc R U C121 C 0.6972(7) 0.1216(3) 0.15463(17) 0.112(2) Uani 1 1 d . . H12K H 0.6629 0.1418 0.1755 0.135 Uiso 1 1 calc R U H12L H 0.6371 0.1268 0.1338 0.135 Uiso 1 1 calc R U C105 C 0.3962(9) -0.0238(4) 0.2436(2) 0.149(3) Uani 1 1 d . . H10K H 0.3653 0.0108 0.2304 0.179 Uiso 1 1 calc R U H10L H 0.4507 -0.0464 0.2281 0.179 Uiso 1 1 calc R U C124 C 1.0204(8) 0.2340(4) 0.0735(2) 0.144(3) Uani 1 1 d . . H12M H 1.0258 0.2745 0.0604 0.172 Uiso 1 1 calc R U H12N H 0.9210 0.2088 0.0732 0.172 Uiso 1 1 calc R U C77 C 0.0079(8) 0.3350(4) 0.9335(2) 0.143(3) Uani 1 1 d . . H77A H 0.0472 0.3234 0.9562 0.171 Uiso 1 1 calc R U H77B H 0.0646 0.3788 0.9279 0.171 Uiso 1 1 calc R U N6 N 1.0269(11) 0.4388(3) 0.64888(19) 0.202(4) Uani 1 1 d . . C104 C 0.4900(8) 0.0078(4) 0.2794(2) 0.154(3) Uani 1 1 d . . H10M H 0.4976 -0.0282 0.2951 0.185 Uiso 1 1 calc R U H10N H 0.5863 0.0296 0.2731 0.185 Uiso 1 1 calc R U C40 C 0.4039(11) 0.9049(4) -0.0474(2) 0.166(4) Uani 1 1 d . . H40 H 0.4029 0.9308 -0.0674 0.200 Uiso 1 1 calc R U C98 C 0.6393(9) 0.2001(4) 0.5084(2) 0.200(5) Uani 1 1 d . . H98A H 0.6711 0.2241 0.4874 0.299 Uiso 1 1 calc R U H98B H 0.6347 0.1531 0.5039 0.299 Uiso 1 1 calc R U H98C H 0.7057 0.2173 0.5285 0.299 Uiso 1 1 calc R U C72 C 0.2603(8) 0.3078(4) 0.8248(2) 0.172(4) Uani 1 1 d . . H72A H 0.3629 0.3109 0.8270 0.207 Uiso 1 1 calc R U H72B H 0.2401 0.3464 0.8378 0.207 Uiso 1 1 calc R U C108 C 0.6507(7) 0.1831(3) 0.28355(19) 0.133(3) Uani 1 1 d . . H10O H 0.5850 0.1573 0.2647 0.159 Uiso 1 1 calc R U H10P H 0.6094 0.2193 0.2924 0.159 Uiso 1 1 calc R U C86 C 0.2648(9) 0.4101(4) 0.4009(2) 0.183(4) Uani 1 1 d . . H86A H 0.2523 0.3632 0.3940 0.274 Uiso 1 1 calc R U H86B H 0.3210 0.4370 0.3837 0.274 Uiso 1 1 calc R U H86C H 0.1725 0.4207 0.4016 0.274 Uiso 1 1 calc R U C112 C 0.5276(8) 0.2021(5) 0.3723(2) 0.173(4) Uani 1 1 d . . H11N H 0.6122 0.2281 0.3617 0.207 Uiso 1 1 calc R U H11O H 0.5597 0.1788 0.3921 0.207 Uiso 1 1 calc R U C70 C 0.6656(7) 0.1525(4) 0.84520(19) 0.147(3) Uani 1 1 d . . H70A H 0.6227 0.1072 0.8510 0.220 Uiso 1 1 calc R U H70B H 0.7674 0.1620 0.8508 0.220 Uiso 1 1 calc R U H70C H 0.6479 0.1576 0.8200 0.220 Uiso 1 1 calc R U C90 C -0.1312(8) 0.4447(5) 0.5556(2) 0.204(4) Uani 1 1 d . . H90A H -0.0901 0.4649 0.5785 0.306 Uiso 1 1 calc R U H90B H -0.2337 0.4304 0.5566 0.306 Uiso 1 1 calc R U H90C H -0.1084 0.4771 0.5374 0.306 Uiso 1 1 calc R U C110 C 0.8631(8) 0.1636(4) 0.25362(19) 0.158(3) Uani 1 1 d . . H11P H 0.7983 0.1310 0.2378 0.237 Uiso 1 1 calc R U H11Q H 0.8995 0.1411 0.2728 0.237 Uiso 1 1 calc R U H11R H 0.9416 0.1871 0.2404 0.237 Uiso 1 1 calc R U C100 C 0.4845(9) -0.0233(5) 0.4044(3) 0.235(6) Uani 1 1 d . . H10Q H 0.5565 -0.0461 0.3963 0.283 Uiso 1 1 calc R U H10R H 0.5296 0.0100 0.4232 0.283 Uiso 1 1 calc R U C22 C 1.0044(11) 0.3847(4) 0.6581(2) 0.150(4) Uani 1 1 d . . C94 C 0.4333(12) 0.3829(5) 0.6657(2) 0.252(6) Uani 1 1 d . . H94A H 0.3687 0.4059 0.6769 0.377 Uiso 1 1 calc R U H94B H 0.5224 0.3914 0.6800 0.377 Uiso 1 1 calc R U H94C H 0.3910 0.3354 0.6639 0.377 Uiso 1 1 calc R U C122 C 0.6817(8) 0.0471(3) 0.1599(2) 0.166(3) Uani 1 1 d . . H12O H 0.7179 0.0270 0.1397 0.249 Uiso 1 1 calc R U H12P H 0.5821 0.0257 0.1619 0.249 Uiso 1 1 calc R U H12Q H 0.7354 0.0415 0.1815 0.249 Uiso 1 1 calc R U N12 N 0.3062(18) 0.9305(7) 0.0758(2) 0.380(9) Uani 1 1 d . . C42 C 0.3743(10) 0.8889(5) 0.0144(2) 0.144(3) Uani 1 1 d . . C73 C 0.2079(9) 0.3051(5) 0.7852(2) 0.199(5) Uani 1 1 d D . H73A H 0.1993 0.2598 0.7750 0.239 Uiso 1 1 calc R U H73B H 0.1129 0.3141 0.7838 0.239 Uiso 1 1 calc R U C44 C 0.3304(15) 0.9108(6) 0.0488(3) 0.231(6) Uani 1 1 d . . C113 C 0.4392(9) 0.2507(4) 0.3870(2) 0.173(4) Uani 1 1 d D . H11S H 0.5031 0.2903 0.3989 0.207 Uiso 1 1 calc R U H11T H 0.3852 0.2651 0.3675 0.207 Uiso 1 1 calc R U C78 C -0.1385(9) 0.3406(4) 0.9383(2) 0.210(5) Uani 1 1 d . . H78A H -0.1740 0.3588 0.9173 0.315 Uiso 1 1 calc R U H78B H -0.1400 0.3698 0.9590 0.315 Uiso 1 1 calc R U H78C H -0.1983 0.2968 0.9417 0.315 Uiso 1 1 calc R U C106 C 0.2753(10) -0.0708(4) 0.2563(2) 0.203(5) Uani 1 1 d . . H10S H 0.3081 -0.0978 0.2738 0.305 Uiso 1 1 calc R U H10T H 0.2250 -0.0993 0.2364 0.305 Uiso 1 1 calc R U H10U H 0.2117 -0.0467 0.2671 0.305 Uiso 1 1 calc R U C130 C 0.9751(8) 0.4958(4) 0.1330(3) 0.192(5) Uani 1 1 d . . H13A H 0.8778 0.4698 0.1334 0.288 Uiso 1 1 calc R U H13B H 0.9753 0.5403 0.1258 0.288 Uiso 1 1 calc R U H13C H 1.0213 0.4983 0.1566 0.288 Uiso 1 1 calc R U C41 C 0.3674(11) 0.9272(4) -0.0147(3) 0.169(4) Uani 1 1 d . . H41 H 0.3387 0.9675 -0.0124 0.202 Uiso 1 1 calc R U C99 C 0.3718(10) -0.0706(5) 0.4187(3) 0.240(5) Uani 1 1 d . . H99A H 0.2921 -0.0505 0.4224 0.361 Uiso 1 1 calc R U H99B H 0.4047 -0.0845 0.4413 0.361 Uiso 1 1 calc R U H99C H 0.3419 -0.1091 0.4022 0.361 Uiso 1 1 calc R U C125 C 1.1295(12) 0.1856(8) 0.0561(2) 0.278(8) Uani 1 1 d D . H12R H 1.2314 0.2052 0.0608 0.334 Uiso 1 1 calc R U H12S H 1.1048 0.1391 0.0629 0.334 Uiso 1 1 calc R U C81 C 0.0908(13) 0.0652(5) 0.9241(3) 0.228(6) Uani 1 1 d D . H81A H -0.0123 0.0595 0.9204 0.273 Uiso 1 1 calc R U H81B H 0.1233 0.0405 0.9047 0.273 Uiso 1 1 calc R U C114 C 0.3446(11) 0.2164(4) 0.4117(2) 0.244(6) Uani 1 1 d D . H11U H 0.2473 0.2093 0.4020 0.366 Uiso 1 1 calc R U H11V H 0.3557 0.2427 0.4340 0.366 Uiso 1 1 calc R U H11W H 0.3663 0.1737 0.4159 0.366 Uiso 1 1 calc R U C74 C 0.2984(9) 0.3508(4) 0.7642(2) 0.199(4) Uani 1 1 d D . H74A H 0.3018 0.3960 0.7729 0.299 Uiso 1 1 calc R U H74B H 0.2618 0.3448 0.7396 0.299 Uiso 1 1 calc R U H74C H 0.3935 0.3430 0.7658 0.299 Uiso 1 1 calc R U C82 C 0.1214(15) 0.0388(6) 0.9575(3) 0.338(9) Uani 1 1 d D . H82A H 0.2161 0.0616 0.9668 0.507 Uiso 1 1 calc R U H82B H 0.1167 -0.0085 0.9539 0.507 Uiso 1 1 calc R U H82C H 0.0522 0.0452 0.9743 0.507 Uiso 1 1 calc R U C126 C 1.0768(14) 0.1953(7) 0.0206(3) 0.364(10) Uani 1 1 d D . H12T H 0.9755 0.1754 0.0179 0.546 Uiso 1 1 calc R U H12U H 1.1258 0.1743 0.0032 0.546 Uiso 1 1 calc R U H12V H 1.0939 0.2426 0.0168 0.546 Uiso 1 1 calc R U O7 O 0.1503(8) 0.2287(2) 0.31679(17) 0.169(2) Uani 1 1 d G . H7A H 0.1274 0.1957 0.3303 0.253 Uiso 1 1 d G U H7B H 0.1939 0.2173 0.2991 0.253 Uiso 1 1 d G 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 Si1 0.0600(10) 0.0756(11) 0.0519(9) 0.0121(8) 0.0069(8) 0.0210(9) Si2 0.0685(10) 0.0617(11) 0.0552(10) -0.0006(8) 0.0024(9) 0.0179(9) F3 0.087(2) 0.119(3) 0.0483(17) 0.0083(17) 0.0042(16) 0.048(2) F1 0.075(2) 0.133(3) 0.0541(18) 0.0245(18) 0.0023(16) 0.0417(19) F2 0.082(2) 0.113(2) 0.070(2) 0.0078(18) 0.0183(17) 0.0433(19) F4 0.083(2) 0.125(3) 0.0537(18) -0.0003(18) 0.0117(16) 0.047(2) F12 0.136(3) 0.075(2) 0.125(3) 0.010(2) 0.004(2) 0.056(2) F11 0.149(3) 0.081(2) 0.096(2) -0.0256(19) -0.015(2) 0.055(2) F9 0.109(3) 0.119(3) 0.130(3) -0.052(2) -0.051(2) 0.052(2) F6 0.098(2) 0.075(2) 0.105(2) 0.0132(19) 0.007(2) 0.0018(19) F5 0.071(2) 0.084(2) 0.125(3) 0.024(2) 0.0062(19) 0.0120(18) O5 0.115(3) 0.074(3) 0.066(3) -0.015(2) 0.002(3) -0.013(2) O6 0.089(3) 0.068(2) 0.049(2) 0.0118(19) 0.010(2) 0.003(2) O1 0.127(3) 0.068(3) 0.058(2) -0.009(2) -0.007(2) 0.032(2) O2 0.188(5) 0.057(3) 0.075(3) 0.014(2) 0.031(3) 0.022(3) O3 0.149(4) 0.074(3) 0.076(3) 0.021(2) 0.029(3) 0.042(3) O4 0.161(4) 0.098(3) 0.049(2) 0.000(2) -0.017(3) 0.036(3) N16 0.077(3) 0.066(3) 0.048(3) -0.001(2) 0.007(2) 0.008(3) F10 0.144(3) 0.126(3) 0.120(3) 0.049(2) 0.065(3) 0.045(3) F8 0.154(3) 0.165(4) 0.146(3) 0.083(3) 0.087(3) 0.073(3) N17 0.080(3) 0.069(3) 0.042(3) -0.003(2) 0.004(2) 0.005(3) F7 0.115(3) 0.194(4) 0.127(3) -0.050(3) -0.061(2) 0.060(3) N11 0.142(5) 0.081(4) 0.046(3) -0.002(3) -0.011(3) 0.024(4) N15 0.084(3) 0.063(3) 0.058(3) -0.011(2) 0.011(3) -0.003(3) N4 0.114(4) 0.062(3) 0.062(3) 0.010(3) 0.016(3) 0.013(3) N10 0.114(4) 0.084(4) 0.051(3) 0.012(3) -0.001(3) 0.026(3) N14 0.084(3) 0.079(3) 0.058(3) -0.016(3) 0.001(3) -0.011(3) N8 0.106(4) 0.066(3) 0.063(3) 0.012(3) 0.018(3) 0.035(3) N20 0.083(4) 0.061(3) 0.081(4) -0.004(3) 0.006(3) 0.007(3) C59 0.057(4) 0.048(4) 0.063(4) 0.001(3) -0.007(3) 0.011(3) N3 0.127(4) 0.064(3) 0.060(3) -0.008(3) 0.000(3) 0.026(3) N2 0.121(4) 0.078(4) 0.048(3) -0.011(3) -0.007(3) 0.027(3) C57 0.059(4) 0.069(4) 0.055(4) -0.005(3) -0.005(3) 0.012(3) C58 0.069(4) 0.056(4) 0.057(3) -0.006(3) 0.003(3) 0.022(3) C60 0.064(4) 0.062(4) 0.056(4) 0.008(3) 0.000(3) 0.017(3) N9 0.109(4) 0.074(3) 0.058(3) 0.015(3) 0.014(3) 0.030(3) N19 0.098(4) 0.075(4) 0.078(4) -0.016(3) -0.008(3) 0.004(3) N5 0.130(4) 0.061(3) 0.072(3) 0.009(3) 0.021(3) 0.012(3) N22 0.061(3) 0.104(4) 0.091(4) 0.026(3) 0.014(3) 0.022(3) N21 0.089(4) 0.114(5) 0.107(5) 0.030(4) 0.007(4) 0.054(4) C50 0.069(4) 0.063(4) 0.068(4) -0.010(3) -0.003(4) 0.009(3) C15 0.104(5) 0.074(5) 0.061(4) -0.005(4) 0.009(4) 0.006(4) C7 0.082(4) 0.067(4) 0.057(4) -0.009(3) 0.008(3) 0.008(3) C31 0.091(4) 0.059(4) 0.049(3) 0.001(3) 0.000(3) 0.014(3) C52 0.077(4) 0.066(4) 0.069(4) -0.011(3) 0.001(4) 0.007(4) C30 0.084(4) 0.080(5) 0.053(4) 0.019(4) 0.009(3) 0.013(4) C8 0.080(4) 0.064(4) 0.061(4) 0.002(3) 0.008(4) 0.014(4) C37 0.112(5) 0.076(5) 0.065(5) 0.016(4) 0.003(4) 0.016(4) C65 0.072(4) 0.059(4) 0.067(4) 0.005(3) 0.003(3) 0.017(3) C16 0.096(5) 0.075(5) 0.057(4) 0.001(4) 0.005(3) 0.010(4) C51 0.078(4) 0.070(4) 0.070(4) 0.001(3) -0.007(3) 0.010(3) C55 0.138(6) 0.102(5) 0.073(5) -0.037(4) 0.032(4) -0.017(5) C53 0.087(4) 0.060(4) 0.061(4) -0.005(3) 0.014(3) 0.010(3) C24 0.062(4) 0.090(5) 0.087(5) 0.004(4) 0.010(4) 0.010(4) C32 0.097(5) 0.078(4) 0.070(4) -0.003(3) 0.002(4) 0.030(4) C29 0.067(4) 0.082(4) 0.068(4) 0.004(3) 0.014(3) 0.012(3) C28 0.070(4) 0.060(4) 0.070(4) 0.000(3) 0.010(3) 0.019(3) C14 0.084(4) 0.055(4) 0.072(4) -0.003(3) 0.004(4) 0.017(3) C61 0.107(5) 0.067(4) 0.068(4) -0.003(3) 0.005(4) 0.005(4) N18 0.122(5) 0.099(5) 0.186(7) -0.014(4) 0.027(5) -0.009(4) C2 0.090(4) 0.061(4) 0.078(5) 0.002(4) 0.010(4) 0.013(4) C9 0.102(5) 0.050(4) 0.063(4) -0.002(3) 0.010(4) 0.008(3) C36 0.078(4) 0.075(4) 0.052(4) -0.003(3) 0.003(3) 0.015(3) C13 0.077(4) 0.051(4) 0.074(4) -0.005(3) 0.008(4) 0.005(3) C91 0.092(5) 0.079(5) 0.096(5) -0.016(4) 0.005(4) 0.002(4) C56 0.110(5) 0.085(5) 0.064(4) 0.001(4) 0.025(4) 0.000(4) C111 0.087(5) 0.126(6) 0.106(6) 0.011(5) 0.008(4) 0.048(5) N1 0.132(5) 0.087(4) 0.130(5) -0.007(4) 0.036(4) 0.039(4) C18 0.116(5) 0.096(5) 0.073(5) 0.008(4) 0.023(4) 0.008(5) C11 0.105(5) 0.073(4) 0.100(5) 0.006(4) 0.014(4) 0.036(4) C54 0.132(6) 0.081(5) 0.085(5) -0.028(4) 0.034(5) -0.015(4) C6 0.084(4) 0.064(4) 0.068(4) 0.003(3) -0.004(3) 0.016(3) C128 0.082(5) 0.119(6) 0.112(5) 0.049(5) 0.002(4) 0.001(4) C83 0.093(5) 0.058(4) 0.112(5) 0.024(4) 0.032(4) 0.009(4) C46 0.092(5) 0.083(5) 0.083(5) 0.023(4) 0.010(4) 0.026(4) C35 0.086(4) 0.069(4) 0.057(4) 0.000(3) -0.009(3) 0.012(4) C12 0.091(5) 0.074(4) 0.077(5) 0.007(4) 0.005(4) 0.019(4) C49 0.092(5) 0.084(5) 0.075(4) -0.005(4) -0.005(4) -0.006(4) C20 0.142(6) 0.064(5) 0.079(5) -0.006(4) -0.001(5) 0.014(4) C64 0.068(4) 0.066(4) 0.092(5) 0.007(4) -0.001(4) 0.009(3) C119 0.058(4) 0.101(5) 0.118(5) 0.034(4) 0.018(4) 0.019(4) C21 0.166(7) 0.061(4) 0.072(4) 0.004(4) 0.013(4) 0.021(5) C87 0.074(4) 0.062(4) 0.096(5) -0.001(3) 0.008(3) 0.010(3) C127 0.070(4) 0.102(5) 0.117(5) 0.046(4) 0.002(4) 0.016(4) C10 0.104(5) 0.075(5) 0.081(5) -0.005(4) 0.017(4) 0.030(4) C67 0.094(5) 0.093(5) 0.078(4) -0.005(4) -0.024(4) 0.001(4) C33 0.103(5) 0.095(5) 0.079(5) -0.020(4) 0.017(4) 0.025(4) C27 0.104(5) 0.089(5) 0.072(4) 0.019(4) 0.016(4) 0.028(4) C17 0.098(5) 0.078(4) 0.076(4) 0.004(4) 0.017(4) 0.025(4) C102 0.091(5) 0.159(7) 0.128(6) 0.070(5) 0.028(4) 0.066(5) C1 0.096(5) 0.060(4) 0.092(5) -0.001(4) 0.013(4) 0.020(4) C95 0.101(5) 0.055(4) 0.098(5) -0.002(3) 0.021(4) 0.013(4) C107 0.064(4) 0.138(6) 0.122(6) 0.041(5) 0.032(4) 0.036(4) C120 0.083(5) 0.107(5) 0.106(5) 0.027(4) 0.014(4) 0.033(4) C88 0.089(5) 0.080(5) 0.105(5) 0.000(4) 0.016(4) 0.017(4) C116 0.102(5) 0.113(5) 0.096(5) 0.037(4) 0.038(5) 0.049(4) C62 0.130(6) 0.096(5) 0.074(5) -0.003(4) 0.016(4) 0.000(5) N7 0.111(5) 0.124(6) 0.152(6) 0.003(5) 0.034(4) 0.041(4) C34 0.104(5) 0.080(5) 0.076(5) 0.005(4) 0.011(4) 0.018(4) C66 0.093(5) 0.085(5) 0.117(6) -0.011(4) 0.000(5) 0.016(4) C25 0.096(5) 0.110(6) 0.077(5) -0.005(4) 0.023(4) 0.017(4) C26 0.119(6) 0.124(6) 0.069(5) 0.023(4) 0.022(4) 0.035(5) C39 0.216(9) 0.088(6) 0.088(5) 0.019(5) -0.021(5) 0.046(6) C76 0.118(6) 0.103(6) 0.109(6) -0.033(4) -0.002(5) 0.017(5) N13 0.226(8) 0.150(6) 0.119(6) 0.046(5) 0.052(6) 0.035(5) C115 0.071(4) 0.111(5) 0.089(5) 0.031(4) 0.006(4) 0.027(4) C19 0.120(5) 0.088(5) 0.076(5) -0.010(4) 0.017(4) 0.018(4) C123 0.074(4) 0.129(6) 0.105(5) 0.017(5) 0.022(4) 0.027(4) C109 0.115(6) 0.168(8) 0.175(8) 0.092(6) 0.072(6) 0.074(6) C63 0.115(6) 0.081(5) 0.076(5) -0.008(4) -0.004(4) 0.009(4) C101 0.112(6) 0.230(9) 0.207(9) 0.151(8) 0.052(6) 0.070(6) C96 0.096(5) 0.082(5) 0.141(6) 0.021(4) 0.032(5) 0.025(4) C68 0.112(6) 0.140(7) 0.104(6) -0.033(5) -0.013(5) 0.031(5) C3 0.140(6) 0.092(5) 0.083(5) 0.019(4) 0.001(5) 0.044(5) C5 0.119(5) 0.098(5) 0.068(4) 0.002(4) 0.007(4) 0.045(4) C69 0.102(6) 0.140(7) 0.139(7) -0.014(6) -0.009(5) 0.033(5) C85 0.119(6) 0.143(7) 0.122(6) 0.050(6) 0.003(5) 0.008(5) C97 0.160(7) 0.085(5) 0.130(6) 0.029(4) 0.043(5) 0.053(5) C103 0.102(5) 0.102(5) 0.126(6) 0.009(5) 0.002(5) 0.061(5) C129 0.112(7) 0.120(7) 0.191(9) 0.069(7) -0.020(6) 0.001(5) C38 0.120(5) 0.072(5) 0.073(5) 0.006(4) -0.019(4) 0.018(4) C117 0.113(5) 0.120(6) 0.091(5) 0.026(5) 0.001(5) 0.048(5) C75 0.107(5) 0.074(4) 0.089(5) -0.016(4) -0.004(4) 0.010(4) C48 0.104(6) 0.113(6) 0.111(6) 0.006(5) -0.018(5) -0.021(5) C23 0.070(5) 0.107(7) 0.106(5) -0.001(5) 0.020(4) 0.002(4) C71 0.102(5) 0.176(8) 0.069(5) -0.014(5) -0.030(4) 0.032(5) C47 0.091(5) 0.089(5) 0.132(7) 0.024(5) 0.001(5) -0.010(4) C84 0.132(6) 0.102(5) 0.093(5) 0.025(5) 0.023(5) 0.004(5) C4 0.148(6) 0.114(6) 0.073(5) 0.020(5) 0.019(5) 0.050(5) C79 0.119(6) 0.087(5) 0.109(6) -0.028(4) -0.006(5) -0.004(5) C92 0.135(6) 0.106(6) 0.102(6) -0.002(5) -0.008(5) 0.028(5) C43 0.159(7) 0.127(7) 0.075(5) 0.017(5) 0.001(5) 0.054(6) C93 0.271(12) 0.192(10) 0.083(6) -0.023(7) -0.036(8) -0.002(8) C45 0.136(6) 0.089(5) 0.109(6) 0.015(5) 0.013(6) 0.011(5) C80 0.171(8) 0.098(6) 0.153(8) 0.025(6) 0.005(7) -0.008(6) C89 0.129(7) 0.128(7) 0.168(8) -0.044(6) -0.015(6) 0.069(6) C118 0.151(7) 0.136(6) 0.112(6) 0.010(5) 0.027(5) 0.048(5) C121 0.102(5) 0.107(6) 0.128(6) 0.041(5) 0.009(5) 0.018(5) C105 0.117(7) 0.097(6) 0.232(11) -0.026(7) -0.010(7) 0.030(5) C124 0.118(6) 0.186(8) 0.108(6) 0.031(6) -0.006(6) -0.002(6) C77 0.108(6) 0.126(7) 0.192(9) -0.041(6) -0.001(6) 0.032(5) N6 0.372(12) 0.097(5) 0.125(6) -0.007(5) -0.009(7) 0.034(7) C104 0.132(7) 0.124(7) 0.217(10) -0.036(7) -0.029(7) 0.067(6) C40 0.294(12) 0.101(7) 0.110(7) 0.027(6) -0.027(8) 0.060(8) C98 0.191(9) 0.129(7) 0.314(12) 0.067(7) 0.136(9) 0.075(7) C72 0.131(7) 0.220(10) 0.139(8) 0.071(7) -0.047(6) -0.013(7) C108 0.101(6) 0.151(7) 0.170(7) 0.082(6) 0.025(5) 0.062(5) C86 0.206(10) 0.186(9) 0.144(8) 0.062(7) 0.022(7) 0.008(7) C112 0.118(7) 0.229(11) 0.175(9) -0.059(8) 0.004(6) 0.061(7) C70 0.131(7) 0.179(8) 0.139(7) -0.003(6) -0.007(5) 0.062(6) C90 0.134(8) 0.220(11) 0.251(11) -0.034(9) 0.018(7) 0.034(8) C110 0.174(8) 0.201(9) 0.142(7) 0.069(6) 0.071(6) 0.110(7) C100 0.136(8) 0.322(13) 0.287(12) 0.236(11) 0.095(8) 0.080(8) C22 0.261(11) 0.080(6) 0.103(6) -0.003(5) 0.015(6) 0.027(8) C94 0.427(18) 0.188(10) 0.142(9) -0.042(8) -0.100(11) 0.108(11) C122 0.154(7) 0.119(7) 0.216(9) 0.047(6) 0.006(7) 0.007(6) N12 0.77(3) 0.376(15) 0.139(8) 0.040(10) 0.115(13) 0.412(16) C42 0.216(9) 0.141(8) 0.098(7) 0.010(6) -0.007(6) 0.089(7) C73 0.123(7) 0.341(14) 0.127(8) 0.089(9) -0.020(6) 0.035(8) C44 0.421(17) 0.239(12) 0.100(8) 0.011(9) 0.023(11) 0.211(12) C113 0.133(7) 0.182(9) 0.183(9) -0.049(7) 0.048(7) -0.001(7) C78 0.153(9) 0.171(9) 0.293(13) -0.070(8) 0.038(9) 0.021(7) C106 0.203(10) 0.147(8) 0.270(12) 0.052(8) 0.061(9) 0.045(8) C130 0.110(7) 0.127(8) 0.329(15) 0.032(9) -0.034(8) 0.009(6) C41 0.272(11) 0.147(8) 0.118(7) 0.005(7) -0.030(8) 0.118(8) C99 0.258(12) 0.277(13) 0.260(12) 0.131(10) 0.082(10) 0.181(11) C125 0.195(11) 0.50(2) 0.093(7) -0.078(12) 0.024(9) 0.001(13) C81 0.282(14) 0.168(11) 0.186(11) 0.056(8) -0.039(10) -0.038(10) C114 0.291(14) 0.185(10) 0.225(11) -0.029(8) 0.106(11) -0.018(9) C74 0.148(8) 0.275(12) 0.157(9) 0.059(8) -0.020(7) 0.013(8) C82 0.40(2) 0.201(13) 0.40(2) 0.116(14) -0.064(18) 0.041(12) C126 0.320(19) 0.40(2) 0.303(17) -0.021(19) 0.124(17) -0.067(15) O7 0.215(6) 0.140(5) 0.163(6) 0.024(4) 0.071(5) 0.051(5) 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' F F 0.0171 0.0103 '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' Si Si 0.0817 0.0704 '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 F4 Si1 F6 90.98(17) F4 Si1 F5 89.48(15) F6 Si1 F5 179.32(18) F4 Si1 F2 179.14(18) F6 Si1 F2 89.82(15) F5 Si1 F2 89.73(16) F4 Si1 F3 91.14(15) F6 Si1 F3 89.62(16) F5 Si1 F3 89.87(17) F2 Si1 F3 89.18(14) F4 Si1 F1 90.17(14) F6 Si1 F1 90.69(17) F5 Si1 F1 89.81(16) F2 Si1 F1 89.50(15) F3 Si1 F1 178.65(17) F8 Si2 F7 89.3(2) F8 Si2 F9 91.2(2) F7 Si2 F9 178.6(2) F8 Si2 F10 177.9(2) F7 Si2 F10 92.8(2) F9 Si2 F10 86.78(19) F8 Si2 F12 91.57(18) F7 Si2 F12 91.0(2) F9 Si2 F12 90.34(18) F10 Si2 F12 87.98(17) F8 Si2 F11 89.90(18) F7 Si2 F11 90.4(2) F9 Si2 F11 88.25(18) F10 Si2 F11 90.51(17) F12 Si2 F11 177.98(19) C59 N16 C57 127.5(4) C60 N17 C59 128.3(4) C37 N11 C38 125.9(5) C52 N15 C53 127.2(5) C15 N4 C13 125.0(5) C37 N10 C35 125.6(5) C52 N14 C50 127.9(5) C30 N8 C28 125.6(5) C91 N20 C87 111.7(4) C91 N20 C95 110.9(5) C87 N20 C95 105.1(4) C91 N20 C83 105.9(4) C87 N20 C83 111.3(5) C95 N20 C83 112.2(4) O6 C59 N16 124.7(5) O6 C59 N17 123.9(5) N16 C59 N17 111.5(5) C8 N3 C9 127.0(5) C8 N2 C6 125.2(5) C56 C57 C58 121.2(5) C56 C57 N16 115.2(5) C58 C57 N16 123.7(5) C57 C58 C53 119.2(5) N17 C60 C65 117.4(5) N17 C60 C61 124.7(5) C65 C60 C61 117.8(5) C30 N9 C31 128.4(5) C75 N19 C79 111.6(4) C75 N19 C67 106.3(5) C79 N19 C67 110.7(5) C75 N19 C71 111.3(5) C79 N19 C71 106.2(5) C67 N19 C71 110.8(4) C15 N5 C16 126.2(5) C127 N22 C115 110.4(5) C127 N22 C123 111.2(4) C115 N22 C123 107.6(5) C127 N22 C119 105.7(4) C115 N22 C119 110.9(4) C123 N22 C119 111.2(5) C103 N21 C102 111.0(5) C103 N21 C111 106.0(5) C102 N21 C111 111.2(5) C103 N21 C107 111.2(5) C102 N21 C107 106.3(5) C111 N21 C107 111.3(5) C49 C50 C51 120.2(5) C49 C50 N14 123.9(5) C51 C50 N14 115.8(5) O2 C15 N4 124.0(5) O2 C15 N5 123.5(6) N4 C15 N5 112.4(5) C2 C7 C6 120.1(5) C32 C31 C36 121.5(5) C32 C31 N9 118.1(5) C36 C31 N9 120.4(5) O5 C52 N14 123.9(5) O5 C52 N15 124.6(5) N14 C52 N15 111.5(5) O3 C30 N8 124.1(6) O3 C30 N9 123.8(5) N8 C30 N9 112.1(5) O1 C8 N3 123.3(6) O1 C8 N2 122.8(6) N3 C8 N2 113.9(5) O4 C37 N10 124.7(6) O4 C37 N11 123.6(7) N10 C37 N11 111.7(6) C64 C65 C60 120.3(5) C21 C16 C17 118.5(6) C21 C16 N5 125.0(5) C17 C16 N5 116.5(6) C50 C51 C46 118.6(6) C56 C55 C54 121.1(5) C54 C53 C58 120.8(5) C54 C53 N15 123.1(5) C58 C53 N15 116.1(5) C25 C24 C29 121.1(6) C25 C24 C23 120.4(6) C29 C24 C23 118.5(6) C31 C32 C33 119.1(6) C28 C29 C24 120.3(6) C29 C28 N8 124.5(5) C29 C28 C27 118.7(5) N8 C28 C27 116.7(5) C13 C14 C9 117.9(5) C62 C61 C60 120.4(5) C7 C2 C3 120.8(6) C7 C2 C1 118.4(5) C3 C2 C1 120.7(6) C10 C9 C14 121.8(6) C10 C9 N3 117.6(6) C14 C9 N3 120.5(6) C31 C36 C35 118.4(5) C12 C13 C14 120.8(5) C12 C13 N4 117.3(6) C14 C13 N4 121.4(5) C92 C91 N20 117.2(5) C55 C56 C57 118.7(5) C112 C111 N21 115.1(6) C17 C18 C19 121.7(6) C10 C11 C12 120.5(6) C53 C54 C55 119.1(5) C5 C6 N2 118.6(6) C5 C6 C7 118.6(6) N2 C6 C7 122.8(5) C129 C128 C127 111.0(5) C84 C83 N20 116.1(5) C47 C46 C51 120.9(6) C47 C46 C45 120.7(7) C51 C46 C45 118.3(7) C34 C35 C36 120.5(6) C34 C35 N10 117.7(6) C36 C35 N10 121.8(6) C13 C12 C11 119.3(6) C50 C49 C48 120.3(6) C19 C20 C21 122.3(6) C19 C20 C22 119.3(7) C21 C20 C22 118.3(6) C63 C64 C65 121.3(5) C63 C64 C66 120.3(6) C65 C64 C66 118.4(6) C120 C119 N22 116.5(5) C16 C21 C20 120.0(6) C88 C87 N20 115.2(4) N22 C127 C128 115.1(5) C9 C10 C11 119.6(6) C68 C67 N19 117.2(5) C34 C33 C32 121.0(6) C26 C27 C28 119.5(6) C18 C17 C16 120.2(6) N21 C102 C101 115.7(5) N1 C1 C2 178.4(8) C96 C95 N20 117.8(5) C108 C107 N21 114.5(5) C119 C120 C121 107.8(5) C87 C88 C89 108.0(5) C117 C116 C115 109.7(5) C63 C62 C61 121.9(6) C33 C34 C35 119.5(6) N18 C66 C64 179.0(9) C26 C25 C24 118.6(6) C25 C26 C27 121.8(6) C40 C39 C38 122.2(7) C77 C76 C75 109.8(6) N22 C115 C116 117.9(5) C20 C19 C18 117.3(6) N22 C123 C124 117.0(6) C108 C109 C110 116.3(6) C62 C63 C64 118.3(6) C100 C101 C102 110.3(6) C95 C96 C97 110.4(5) C69 C68 C67 113.0(6) C4 C3 C2 118.2(6) C4 C5 C6 120.1(6) C68 C69 C70 113.5(6) C86 C85 C84 115.3(6) C98 C97 C96 113.7(6) N21 C103 C104 114.8(6) C128 C129 C130 112.8(7) N11 C38 C43 125.0(6) N11 C38 C39 118.1(7) C43 C38 C39 116.7(7) C116 C117 C118 112.4(5) N19 C75 C76 116.2(5) C47 C48 C49 120.9(7) N7 C23 C24 177.7(9) C72 C71 N19 115.4(6) C48 C47 C46 119.0(6) C83 C84 C85 109.9(5) C5 C4 C3 122.2(6) N19 C79 C80 114.3(5) C91 C92 C93 109.2(6) C42 C43 C38 120.8(7) C94 C93 C92 113.3(8) N13 C45 C46 178.2(9) C81 C80 C79 107.3(7) C90 C89 C88 110.9(6) C122 C121 C120 113.1(6) C106 C105 C104 104.4(8) C123 C124 C125 101.5(6) C78 C77 C76 116.1(7) C103 C104 C105 112.8(6) C39 C40 C41 120.2(8) C71 C72 C73 105.1(7) C109 C108 C107 112.1(5) C111 C112 C113 112.8(7) C99 C100 C101 112.3(8) N6 C22 C20 176.3(11) C41 C42 C43 121.4(8) C41 C42 C44 118.9(10) C43 C42 C44 119.6(9) C74 C73 C72 114.0(8) N12 C44 C42 175.0(19) C114 C113 C112 108.2(8) C42 C41 C40 118.6(9) C126 C125 C124 89.3(11) C82 C81 C80 111.4(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si1 F4 1.665(3) Si1 F6 1.666(3) Si1 F5 1.667(3) Si1 F2 1.673(3) Si1 F3 1.678(3) Si1 F1 1.680(3) Si2 F8 1.627(3) Si2 F7 1.629(4) Si2 F9 1.656(3) Si2 F10 1.657(3) Si2 F12 1.676(3) Si2 F11 1.677(3) O5 C52 1.210(6) O6 C59 1.212(5) O1 C8 1.221(6) O2 C15 1.214(6) O3 C30 1.206(6) O4 C37 1.216(6) N16 C59 1.367(6) N16 C57 1.420(5) N17 C60 1.376(6) N17 C59 1.382(5) N11 C37 1.376(7) N11 C38 1.384(7) N15 C52 1.382(6) N15 C53 1.409(5) N4 C15 1.365(6) N4 C13 1.417(6) N10 C37 1.370(7) N10 C35 1.402(6) N14 C52 1.372(6) N14 C50 1.399(6) N8 C30 1.373(6) N8 C28 1.396(5) N20 C91 1.508(6) N20 C87 1.521(6) N20 C95 1.524(6) N20 C83 1.527(6) N3 C8 1.370(6) N3 C9 1.420(6) N2 C8 1.382(6) N2 C6 1.393(6) C57 C56 1.382(6) C57 C58 1.386(5) C58 C53 1.386(6) C60 C65 1.394(6) C60 C61 1.397(6) N9 C30 1.377(6) N9 C31 1.413(5) N19 C75 1.502(6) N19 C79 1.504(6) N19 C67 1.523(7) N19 C71 1.534(7) N5 C15 1.379(6) N5 C16 1.402(6) N22 C127 1.507(6) N22 C115 1.514(6) N22 C123 1.514(6) N22 C119 1.524(6) N21 C103 1.496(7) N21 C102 1.510(6) N21 C111 1.519(7) N21 C107 1.537(6) C50 C49 1.359(7) C50 C51 1.384(6) C7 C2 1.373(7) C7 C6 1.404(6) C31 C32 1.376(6) C31 C36 1.385(6) C65 C64 1.381(7) C16 C21 1.376(7) C16 C17 1.387(6) C51 C46 1.392(7) C55 C56 1.382(7) C55 C54 1.396(6) C53 C54 1.373(6) C24 C25 1.384(7) C24 C29 1.385(7) C24 C23 1.454(8) C32 C33 1.384(6) C29 C28 1.374(6) C28 C27 1.406(6) C14 C13 1.392(7) C14 C9 1.393(6) C61 C62 1.373(7) N18 C66 1.155(7) C2 C3 1.385(7) C2 C1 1.453(7) C9 C10 1.367(7) C36 C35 1.400(6) C13 C12 1.378(7) C91 C92 1.500(7) C111 C112 1.519(8) N1 C1 1.120(6) C18 C17 1.371(7) C18 C19 1.384(7) C11 C10 1.369(7) C11 C12 1.395(7) C6 C5 1.380(7) C128 C129 1.513(8) C128 C127 1.536(6) C83 C84 1.500(7) C46 C47 1.382(8) C46 C45 1.443(8) C35 C34 1.386(7) C49 C48 1.382(7) C20 C19 1.361(7) C20 C21 1.381(7) C20 C22 1.435(8) C64 C63 1.378(7) C64 C66 1.441(7) C119 C120 1.517(6) C87 C88 1.499(6) C67 C68 1.515(7) C33 C34 1.376(7) C27 C26 1.386(7) C102 C101 1.524(7) C95 C96 1.506(6) C107 C108 1.531(7) C120 C121 1.533(6) C88 C89 1.537(7) C116 C117 1.512(7) C116 C115 1.519(7) C62 C63 1.364(7) N7 C23 1.131(8) C25 C26 1.356(7) C39 C40 1.363(9) C39 C38 1.390(7) C76 C77 1.504(7) C76 C75 1.520(7) N13 C45 1.145(7) C123 C124 1.517(8) C109 C108 1.444(7) C109 C110 1.461(7) C101 C100 1.458(9) C96 C97 1.515(7) C68 C69 1.470(7) C3 C4 1.372(7) C5 C4 1.366(7) C69 C70 1.516(7) C85 C86 1.483(8) C85 C84 1.510(7) C97 C98 1.494(8) C103 C104 1.538(8) C129 C130 1.525(9) C38 C43 1.388(8) C117 C118 1.523(7) C48 C47 1.356(7) C71 C72 1.514(8) C79 C80 1.518(8) C92 C93 1.535(9) C43 C42 1.372(9) C93 C94 1.410(9) C80 C81 1.510(9) C89 C90 1.470(8) C121 C122 1.517(7) C105 C106 1.433(8) C105 C104 1.599(9) C124 C125 1.728(14) C77 C78 1.451(8) N6 C22 1.146(8) C40 C41 1.373(9) C72 C73 1.532(9) C112 C113 1.548(9) C100 C99 1.410(9) N12 C44 1.123(10) C42 C41 1.372(9) C42 C44 1.450(11) C73 C74 1.406(6) C113 C114 1.409(6) C125 C126 1.433(9) C81 C82 1.418(8)