#------------------------------------------------------------------------------ #$Date: 2021-07-05 20:38:14 +0300 (Mon, 05 Jul 2021) $ #$Revision: 267175 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707658.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_7707658 loop_ _publ_author_name 'McMullen, Jacob S.' 'Edwards, Alison J.' 'Hicks, Jamie' _publ_section_title ; C-H and C-F coordination of arenes in neutral alkaline earth metal complexes. ; _journal_issue 25 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 8685 _journal_page_last 8689 _journal_paper_doi 10.1039/d1dt01532j _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C59 H72 F2 Mg N2 O, 1.5(C6 H5 F)' _chemical_formula_sum 'C68 H79.5 F3.5 Mg N2 O' _chemical_formula_weight 1031.64 _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' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-05-11 deposited with the CCDC. 2021-06-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.791(6) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 24.1012(14) _cell_length_b 19.7730(11) _cell_length_c 26.1381(16) _cell_measurement_reflns_used 11048 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 72.8260 _cell_measurement_theta_min 3.6540 _cell_volume 12043.4(13) _computing_cell_refinement 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 8.1297 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.968 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0303 _diffrn_reflns_av_unetI/netI 0.0659 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.968 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 44507 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.968 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.288 _diffrn_reflns_theta_min 1.625 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.93477 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.138 _exptl_crystal_description block _exptl_crystal_F_000 4424 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.090 _refine_diff_density_max 0.768 _refine_diff_density_min -0.728 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1498 _refine_ls_number_reflns 23638 _refine_ls_number_restraints 455 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.1364 _refine_ls_R_factor_gt 0.1072 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1771P)^2^+6.5105P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3045 _refine_ls_wR_factor_ref 0.3348 _reflns_Friedel_coverage 0.000 _reflns_number_gt 15707 _reflns_number_total 23638 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01532j2.cif _cod_data_source_block JSM21-01-1801-2 _cod_depositor_comments 'Adding full bibliography for 7707658--7707664.cif.' _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C68 H79.50 F3.50 Mg N2 O' _cod_database_code 7707658 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.988 _shelx_estimated_absorpt_t_max 0.993 _shelx_res_file ; TITL E:\JSM21-01-1801\JSM21-01-1801_a.res in P2(1)/c E:\Xstals_Complete\JSM21-01-1801-2\JSM21-01-1801-2.res created by SHELXL-2018/3 at 15:21:48 on 02-May-2021 CELL 0.71073 24.1012 19.7730 26.1381 90.000 104.791 90.000 ZERR 8.0000 0.0014 0.0011 0.0016 0.000 0.006 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O F MG UNIT 544 636 16 8 28 8 MERG 2 FMAP 2 GRID PLAN 20 TEMP -123 SIZE 0.14 0.13 0.09 DFIX 1.53 0.008 C14 C15 C14 C16 C14 C17 DANG 2.50 0.008 C15 C16 C16 C17 C17 C15 DFIX 1.53 0.008 C14 C15A C14 C16A C14 C17A DANG 2.50 0.008 C15A C16A C16A C17A C17A C15A SIMU 0.005 C14 C15 C16 C17 C15A C16A C17A DFIX 1.53 0.008 C20 C21 C20 C22 C20 C23 DANG 2.50 0.008 C21 C22 C22 C23 C23 C21 DFIX 1.53 0.008 C20 C21A C20 C22A C20 C23A DANG 2.50 0.008 C21A C22A C22A C23A C23A C21A SIMU 0.005 C20 C21 C22 C23 C21A C22A C23A DFIX 1.53 0.008 C73 C74 C73 C75 C73 C76 DANG 2.50 0.008 C74 C75 C75 C76 C76 C74 DFIX 1.53 0.008 C73 C74A C73 C75A C73 C76A DANG 2.50 0.008 C74A C75A C75A C76A C76A C74A SIMU 0.005 C73 C74 C75 C76 C74A C75A C76A DFIX 1.53 0.008 C79 C80 C79 C81 C79 C82 DANG 2.50 0.008 C80 C81 C81 C82 C82 C80 DFIX 1.53 0.008 C79 C80A C79 C81A C79 C82A DANG 2.50 0.008 C80A C81A C81A C82A C82A C80 SIMU 0.005 C79 C80 C81 C82 C80A C81A C82A DFIX 1.40 0.008 C119 C120 C120 C121 C121 C122 C122 C123 C123 C124 C124 C119 DANG 2.40 0.008 C119 C121 C120 C122 C121 C123 C122 C124 C123 C119 C124 C120 FLAT 0.005 C119 C120 C121 C122 C123 C124 F5 SIMU 0.005 C119 C120 C121 C122 C123 C124 F5 DFIX 1.40 0.008 C125 C126 C126 C127 C127 C128 C128 C129 C129 C130 C130 C125 DANG 2.40 0.008 C125 C127 C126 C128 C127 C129 C128 C130 C129 C125 C130 C126 FLAT 0.005 C125 C126 C127 C128 C129 C130 F6 SIMU 0.005 C125 C126 C127 C128 C129 C130 F6 DFIX 1.40 0.008 C131 C132 C132 C133 C133 C134 C134 C135 C135 C136 C136 C131 DANG 2.40 0.008 C131 C133 C132 C134 C133 C135 C134 C136 C135 C131 C136 C132 FLAT 0.005 C131 C132 C133 C134 C135 C136 F7 SIMU 0.003 C131 C132 C133 C134 C135 C136 F7 DFIX 1.40 0.008 C219 C220 C220 C221 C221 C222 C222 C223 C223 C224 C224 C219 DANG 2.40 0.008 C219 C221 C220 C222 C221 C223 C222 C224 C223 C219 C224 C220 FLAT 0.005 C219 C220 C221 C222 C223 C224 F205 SIMU 0.005 C219 C220 C221 C222 C223 C224 F205 DFIX 1.40 0.008 C225 C226 C226 C227 C227 C228 C228 C229 C229 C230 C230 C225 DANG 2.40 0.008 C225 C227 C226 C228 C227 C229 C228 C230 C229 C225 C230 C226 FLAT 0.005 C225 C226 C227 C228 C229 C230 F206 SIMU 0.005 C225 C226 C227 C228 C229 C230 F206 DFIX 1.40 0.008 C231 C232 C232 C233 C233 C234 C234 C235 C235 C236 C236 C231 DANG 2.40 0.008 C231 C233 C232 C234 C233 C235 C234 C236 C235 C231 C236 C232 FLAT 0.005 C231 C232 C233 C234 C235 C236 F207 SIMU 0.003 C231 C232 C233 C234 C235 C236 F207 DFIX 1.33 0.008 C119 F5 C125 F6 C131 F7 C219 F205 C225 F206 C231 F207 DANG 2.33 0.008 F5 C120 F6 C126 F7 C132 F205 C220 F206 C226 F207 C232 L.S. 20 ACTA WGHT 0.177100 6.510500 FVAR 1.63387 0.48514 0.62032 0.51904 0.67068 0.50113 0.52867 FVAR 0.55430 MG1 6 0.039589 0.787866 0.264994 11.00000 0.04769 0.03702 = 0.04846 -0.00469 0.01878 -0.00202 F1 5 -0.037184 0.733415 0.238342 11.00000 0.05422 0.05348 = 0.07301 -0.00721 0.01736 -0.00566 O1 4 0.109877 0.850825 0.287767 11.00000 0.05022 0.03315 = 0.04678 -0.00216 0.02107 -0.00359 N1 3 0.033303 0.817140 0.337122 11.00000 0.04646 0.04115 = 0.05143 -0.00503 0.02035 -0.00244 C1 1 0.112861 0.886999 0.334523 11.00000 0.04857 0.03803 = 0.04349 -0.00451 0.01814 0.00220 MG2 6 0.463641 0.643999 0.239981 11.00000 0.04738 0.03899 = 0.04768 -0.00628 0.01357 -0.00025 F2 5 0.078132 0.693684 0.282265 11.00000 0.05214 0.04137 = 0.08408 0.00385 0.02234 0.00407 O2 4 0.391325 0.585360 0.216163 11.00000 0.05213 0.03574 = 0.04718 -0.00319 0.01903 -0.00190 N2 3 0.050452 0.816942 0.194255 11.00000 0.05266 0.03961 = 0.04732 -0.00247 0.01826 0.00172 C2 1 0.071821 0.866811 0.361015 11.00000 0.04731 0.03458 = 0.04910 -0.00192 0.01710 -0.00051 F3 5 0.540683 0.696665 0.265519 11.00000 0.05441 0.05683 = 0.07228 -0.01291 0.01062 -0.00310 N3 3 0.451693 0.614753 0.310181 11.00000 0.05654 0.05678 = 0.04654 -0.00410 0.01143 0.00353 C3 1 0.074117 0.900611 0.408877 11.00000 0.05309 0.04472 = 0.04813 -0.00104 0.02376 -0.00239 AFIX 43 H3 2 0.048449 0.887845 0.429369 11.00000 -1.20000 AFIX 0 F4 5 0.423236 0.737072 0.224175 11.00000 0.04957 0.04187 = 0.10079 0.00168 0.02007 0.00337 N4 3 0.471481 0.613410 0.169059 11.00000 0.04446 0.04356 = 0.04613 -0.00685 0.01438 -0.00449 C4 1 0.113558 0.952693 0.426789 11.00000 0.06018 0.03816 = 0.04596 -0.00285 0.01728 -0.00030 PART 1 F5 5 0.678797 0.737977 0.312990 10.75000 0.14821 PART 0 C5 1 0.151432 0.971404 0.397135 11.00000 0.05605 0.03939 = 0.05032 -0.00313 0.01738 -0.00667 AFIX 43 H5 2 0.177752 1.007217 0.409363 11.00000 -1.20000 PART 1 AFIX 0 F6 5 0.750685 0.753529 0.587123 71.00000 0.16128 PART 0 C6 1 0.151727 0.938455 0.349264 11.00000 0.05093 0.03706 = 0.04846 0.00002 0.01741 -0.00099 PART 1 F7 5 0.258000 0.656446 0.061799 81.00000 0.22143 PART 0 C7 1 0.192102 0.955976 0.314476 11.00000 0.05209 0.04858 = 0.05321 -0.00321 0.02137 -0.01110 C8 1 0.161980 0.938907 0.256334 11.00000 0.05052 0.03655 = 0.05456 -0.00023 0.02443 0.00042 C9 1 0.172522 0.972082 0.212171 11.00000 0.05706 0.03830 = 0.05488 0.00241 0.02464 0.00091 AFIX 43 H9 2 0.198732 1.008858 0.217352 11.00000 -1.20000 AFIX 0 C10 1 0.144920 0.951664 0.160650 11.00000 0.06008 0.04031 = 0.05684 0.00292 0.02647 0.00669 C11 1 0.104934 0.898991 0.153066 11.00000 0.05976 0.04304 = 0.04484 0.00045 0.01844 0.00683 AFIX 43 H11 2 0.086422 0.885315 0.118022 11.00000 -1.20000 AFIX 0 C12 1 0.091318 0.865624 0.195907 11.00000 0.04916 0.03686 = 0.05164 -0.00357 0.01911 0.00384 C13 1 0.123289 0.887067 0.246306 11.00000 0.05177 0.03512 = 0.04613 0.00113 0.02326 0.00278 C14 1 0.155483 0.988026 0.111676 11.00000 0.08668 0.05479 = 0.05811 0.01139 0.03263 0.00424 PART 1 C15 1 0.120828 1.053930 0.104378 21.00000 0.10060 0.06690 = 0.07100 0.02491 0.03265 0.01329 AFIX 137 H15A 2 0.129306 1.078842 0.137893 21.00000 -1.50000 H15B 2 0.079758 1.043404 0.093385 21.00000 -1.50000 H15C 2 0.131267 1.081668 0.077191 21.00000 -1.50000 AFIX 0 C16 1 0.219584 1.006458 0.120699 21.00000 0.09375 0.07902 = 0.07296 0.02194 0.03774 -0.00580 AFIX 137 H16A 2 0.242343 0.964952 0.123195 21.00000 -1.50000 H16B 2 0.232310 1.032272 0.153622 21.00000 -1.50000 H16C 2 0.224741 1.033836 0.090999 21.00000 -1.50000 AFIX 0 C17 1 0.137313 0.945945 0.061135 21.00000 0.10902 0.07659 = 0.06907 0.01144 0.03695 -0.00842 AFIX 137 H17A 2 0.152770 0.966386 0.033520 21.00000 -1.50000 H17B 2 0.095332 0.944631 0.049251 21.00000 -1.50000 H17C 2 0.152181 0.899825 0.068211 21.00000 -1.50000 PART 0 AFIX 0 C18 1 0.246164 0.911236 0.331489 11.00000 0.04577 0.07969 = 0.06402 -0.00427 0.01878 -0.00304 AFIX 137 H18A 2 0.264841 0.919289 0.368921 11.00000 -1.50000 H18B 2 0.272812 0.922491 0.310034 11.00000 -1.50000 H18C 2 0.235165 0.863521 0.326314 11.00000 -1.50000 AFIX 0 C19 1 0.208880 1.030509 0.320263 11.00000 0.08744 0.05650 = 0.06312 -0.00801 0.03591 -0.03137 AFIX 137 H19A 2 0.174299 1.058527 0.309659 11.00000 -1.50000 H19B 2 0.234519 1.040829 0.297623 11.00000 -1.50000 H19C 2 0.228599 1.040052 0.357224 11.00000 -1.50000 AFIX 0 C20 1 0.113191 0.989789 0.478348 11.00000 0.08330 0.04467 = 0.04881 -0.00739 0.02686 -0.00648 PART 1 C21 1 0.082493 0.947716 0.512929 31.00000 0.11978 0.06312 = 0.06186 -0.00712 0.02490 -0.00804 AFIX 137 H21A 2 0.086021 0.970764 0.546802 31.00000 -1.50000 H21B 2 0.100211 0.902863 0.519319 31.00000 -1.50000 H21C 2 0.041818 0.942895 0.494549 31.00000 -1.50000 AFIX 0 C22 1 0.081470 1.056024 0.464611 31.00000 0.08305 0.04842 = 0.06435 -0.00892 0.02165 0.00020 AFIX 137 H22A 2 0.078465 1.078612 0.497169 31.00000 -1.50000 H22B 2 0.042923 1.047244 0.442095 31.00000 -1.50000 H22C 2 0.102471 1.085125 0.445668 31.00000 -1.50000 AFIX 0 C23 1 0.175012 1.002883 0.510718 31.00000 0.09177 0.07642 = 0.06468 -0.01480 0.00811 0.01085 AFIX 137 H23A 2 0.194812 1.031116 0.490121 31.00000 -1.50000 H23B 2 0.195260 0.959696 0.519026 31.00000 -1.50000 H23C 2 0.174407 1.026190 0.543660 31.00000 -1.50000 PART 0 AFIX 0 C24 1 -0.007345 0.793384 0.364167 11.00000 0.04899 0.04330 = 0.04939 -0.00470 0.01958 -0.00440 C25 1 0.005990 0.738133 0.399201 11.00000 0.05239 0.04785 = 0.04884 -0.00576 0.01833 -0.00685 C26 1 -0.037169 0.710741 0.420085 11.00000 0.06327 0.05920 = 0.05388 0.00268 0.02123 -0.00958 AFIX 43 H26 2 -0.028491 0.673193 0.443443 11.00000 -1.20000 AFIX 0 C27 1 -0.091801 0.736998 0.407521 11.00000 0.05618 0.08814 = 0.06223 0.00187 0.02575 -0.01756 AFIX 43 H27 2 -0.120786 0.716883 0.421234 11.00000 -1.20000 AFIX 0 C28 1 -0.104272 0.792888 0.374788 11.00000 0.04781 0.07935 = 0.06931 0.00137 0.02318 0.00313 AFIX 43 H28 2 -0.141747 0.811765 0.366900 11.00000 -1.20000 AFIX 0 C29 1 -0.062611 0.821966 0.353172 11.00000 0.04954 0.05999 = 0.05895 0.00127 0.02126 0.00313 C30 1 -0.077345 0.884096 0.318538 11.00000 0.06404 0.06897 = 0.08312 0.01340 0.03227 0.02056 AFIX 13 H30 2 -0.043346 0.895745 0.304925 11.00000 -1.20000 AFIX 0 C31 1 -0.128391 0.871378 0.271028 11.00000 0.10996 0.07330 = 0.08148 0.01103 0.00905 0.02978 AFIX 137 H31A 2 -0.120862 0.831273 0.251817 11.00000 -1.50000 H31B 2 -0.133984 0.910699 0.247440 11.00000 -1.50000 H31C 2 -0.163036 0.864010 0.283383 11.00000 -1.50000 AFIX 0 C32 1 -0.090086 0.945040 0.351089 11.00000 0.11564 0.06701 = 0.11286 -0.00172 0.02535 0.01901 AFIX 137 H32A 2 -0.124338 0.935445 0.363535 11.00000 -1.50000 H32B 2 -0.096698 0.985554 0.328756 11.00000 -1.50000 H32C 2 -0.057277 0.952643 0.381552 11.00000 -1.50000 AFIX 0 C33 1 0.065779 0.708864 0.416203 11.00000 0.06007 0.05122 = 0.05783 0.00518 0.02116 0.00318 AFIX 13 H33 2 0.089323 0.730544 0.394283 11.00000 -1.20000 AFIX 0 C34 1 0.068283 0.632413 0.408816 11.00000 0.07765 0.05583 = 0.07569 0.00272 0.01792 0.01139 AFIX 137 H34A 2 0.046689 0.609776 0.430970 11.00000 -1.50000 H34B 2 0.108345 0.617383 0.419139 11.00000 -1.50000 H34C 2 0.051420 0.621018 0.371598 11.00000 -1.50000 AFIX 0 C35 1 0.092843 0.726955 0.474075 11.00000 0.06050 0.06686 = 0.06319 -0.00071 0.01104 -0.00004 AFIX 137 H35A 2 0.094122 0.776245 0.478129 11.00000 -1.50000 H35B 2 0.131914 0.708730 0.484812 11.00000 -1.50000 H35C 2 0.069840 0.707484 0.496377 11.00000 -1.50000 AFIX 0 C36 1 0.021446 0.790671 0.143437 11.00000 0.05444 0.04104 = 0.04890 -0.00161 0.01705 0.00009 C37 1 -0.033955 0.813365 0.117971 11.00000 0.06250 0.05845 = 0.05741 -0.00280 0.01354 0.01009 C38 1 -0.062739 0.783168 0.070573 11.00000 0.05862 0.06761 = 0.06542 -0.00206 0.00789 0.00618 AFIX 43 H38 2 -0.100405 0.797837 0.053324 11.00000 -1.20000 AFIX 0 C39 1 -0.037494 0.732050 0.048020 11.00000 0.06610 0.05803 = 0.05185 -0.00452 0.01189 -0.00834 AFIX 43 H39 2 -0.057475 0.712299 0.015380 11.00000 -1.20000 AFIX 0 C40 1 0.016243 0.710405 0.073107 11.00000 0.06689 0.04609 = 0.05187 -0.00405 0.02149 0.00034 AFIX 43 H40 2 0.033109 0.674908 0.057743 11.00000 -1.20000 AFIX 0 C41 1 0.047022 0.738664 0.120390 11.00000 0.05393 0.04383 = 0.04908 -0.00100 0.01805 0.00235 C42 1 0.107176 0.712555 0.145801 11.00000 0.05712 0.05560 = 0.04869 -0.00811 0.01478 0.01026 AFIX 13 H42 2 0.121927 0.736902 0.180120 11.00000 -1.20000 AFIX 0 C43 1 0.147978 0.727081 0.110915 11.00000 0.05586 0.07671 = 0.06735 -0.00741 0.02488 0.00415 AFIX 137 H43A 2 0.133181 0.705821 0.076238 11.00000 -1.50000 H43B 2 0.186020 0.708679 0.127726 11.00000 -1.50000 H43C 2 0.150880 0.776050 0.106427 11.00000 -1.50000 AFIX 0 C44 1 0.107388 0.637427 0.157474 11.00000 0.08016 0.05600 = 0.06187 -0.00030 0.02098 0.01687 AFIX 137 H44A 2 0.078081 0.627424 0.176378 11.00000 -1.50000 H44B 2 0.145195 0.624239 0.179417 11.00000 -1.50000 H44C 2 0.099026 0.612060 0.124170 11.00000 -1.50000 AFIX 0 C45 1 -0.062391 0.870346 0.140280 11.00000 0.06957 0.08619 = 0.07799 -0.01878 0.01037 0.02704 AFIX 13 H45 2 -0.044003 0.873045 0.179116 11.00000 -1.20000 AFIX 0 C46 1 -0.126441 0.859819 0.133160 11.00000 0.08793 0.11750 = 0.09768 -0.00639 0.03073 0.03305 AFIX 137 H46A 2 -0.145210 0.853773 0.095503 11.00000 -1.50000 H46B 2 -0.142713 0.899404 0.146609 11.00000 -1.50000 H46C 2 -0.132662 0.819499 0.152782 11.00000 -1.50000 AFIX 0 C47 1 -0.052216 0.936395 0.116061 11.00000 0.10496 0.05627 = 0.24682 -0.02614 0.05938 0.01364 AFIX 137 H47A 2 -0.011185 0.941441 0.118432 11.00000 -1.50000 H47B 2 -0.064955 0.973587 0.135089 11.00000 -1.50000 H47C 2 -0.073852 0.937350 0.078826 11.00000 -1.50000 AFIX 0 C48 1 -0.040835 0.663060 0.235800 11.00000 0.04560 0.05893 = 0.06133 -0.00848 0.01617 -0.01208 C49 1 -0.045481 0.629507 0.280805 11.00000 0.05492 0.07461 = 0.05734 -0.01017 0.02192 -0.01725 AFIX 43 H49 2 -0.049371 0.653360 0.311247 11.00000 -1.20000 AFIX 0 C50 1 -0.044221 0.559519 0.279625 11.00000 0.06372 0.06907 = 0.07380 0.00026 0.02255 -0.02226 AFIX 43 H50 2 -0.047380 0.534486 0.309776 11.00000 -1.20000 AFIX 0 C51 1 -0.038395 0.525654 0.234869 11.00000 0.07121 0.05544 = 0.09100 -0.01269 0.02610 -0.02340 AFIX 43 H51 2 -0.036560 0.477662 0.234792 11.00000 -1.20000 AFIX 0 C52 1 -0.035254 0.561560 0.190389 11.00000 0.07390 0.07447 = 0.06982 -0.02412 0.02690 -0.02541 AFIX 43 H52 2 -0.032068 0.537934 0.159619 11.00000 -1.20000 AFIX 0 C53 1 -0.036712 0.632793 0.190057 11.00000 0.06197 0.06831 = 0.05953 -0.00830 0.02082 -0.01324 AFIX 43 H53 2 -0.034925 0.658265 0.159702 11.00000 -1.20000 AFIX 0 C54 1 0.130940 0.662689 0.292023 11.00000 0.05217 0.04581 = 0.05344 -0.00149 0.01528 0.00219 C55 1 0.131319 0.593686 0.292706 11.00000 0.07178 0.04369 = 0.07487 -0.00345 0.01690 0.00445 AFIX 43 H55 2 0.096860 0.568325 0.287625 11.00000 -1.20000 AFIX 0 C56 1 0.184100 0.562449 0.301122 11.00000 0.09915 0.05147 = 0.07902 -0.00140 0.01945 0.02068 AFIX 43 H56 2 0.186383 0.514480 0.301904 11.00000 -1.20000 AFIX 0 C57 1 0.233052 0.599958 0.308332 11.00000 0.07345 0.08447 = 0.08003 0.00874 0.01311 0.03002 AFIX 43 H57 2 0.269207 0.577894 0.314982 11.00000 -1.20000 AFIX 0 C58 1 0.230522 0.668039 0.306094 11.00000 0.05699 0.07958 = 0.09686 0.00533 0.01046 0.00541 AFIX 43 H58 2 0.264899 0.693294 0.310098 11.00000 -1.20000 AFIX 0 C59 1 0.178907 0.701612 0.298095 11.00000 0.05765 0.05471 = 0.08525 0.00491 0.01147 0.00057 AFIX 43 H59 2 0.176834 0.749586 0.296869 11.00000 -1.20000 AFIX 0 C60 1 0.376572 0.549399 0.256937 11.00000 0.05244 0.03925 = 0.05338 0.00540 0.02191 0.00831 C61 1 0.409646 0.567734 0.307617 11.00000 0.05278 0.04800 = 0.05291 0.00369 0.01570 0.01326 C62 1 0.395680 0.532713 0.349398 11.00000 0.07216 0.05972 = 0.05293 0.01140 0.02056 0.01609 AFIX 43 H62 2 0.415441 0.543760 0.384722 11.00000 -1.20000 AFIX 0 C63 1 0.354216 0.482754 0.340960 11.00000 0.06974 0.05252 = 0.06740 0.01314 0.02543 0.01395 C64 1 0.325334 0.465160 0.289460 11.00000 0.06172 0.04588 = 0.07908 0.01079 0.03331 0.00465 AFIX 43 H64 2 0.297925 0.429611 0.283840 11.00000 -1.20000 AFIX 0 C65 1 0.336005 0.499118 0.245491 11.00000 0.05311 0.04157 = 0.06457 0.00169 0.02303 0.00352 C66 1 0.305095 0.486166 0.187220 11.00000 0.05601 0.04736 = 0.06627 -0.00970 0.02510 -0.00977 C67 1 0.347038 0.500199 0.153221 11.00000 0.05066 0.04606 = 0.05995 -0.00727 0.01995 -0.00504 C68 1 0.346639 0.467284 0.105838 11.00000 0.05224 0.05224 = 0.06798 -0.01829 0.02009 -0.01279 AFIX 43 H68 2 0.318613 0.433442 0.092815 11.00000 -1.20000 AFIX 0 C69 1 0.386293 0.482950 0.077379 11.00000 0.05554 0.05949 = 0.06018 -0.01721 0.02105 -0.00838 C70 1 0.428575 0.531721 0.096674 11.00000 0.05230 0.06102 = 0.05654 -0.01050 0.02490 -0.01112 AFIX 43 H70 2 0.456151 0.541397 0.077417 11.00000 -1.20000 AFIX 0 C71 1 0.430941 0.566612 0.144024 11.00000 0.04638 0.04358 = 0.05175 -0.00692 0.01521 -0.00322 C72 1 0.388004 0.549855 0.169016 11.00000 0.04960 0.04131 = 0.04447 -0.00600 0.01556 0.00055 C73 1 0.386129 0.445180 0.025881 11.00000 0.07402 0.09167 = 0.07033 -0.03669 0.03191 -0.02301 PART 1 C74 1 0.327235 0.452199 -0.013653 41.00000 0.08652 0.12392 = 0.07044 -0.03779 0.02727 -0.01266 AFIX 137 H74A 2 0.324573 0.496395 -0.031082 41.00000 -1.50000 H74B 2 0.297023 0.448365 0.005156 41.00000 -1.50000 H74C 2 0.322481 0.416321 -0.040290 41.00000 -1.50000 AFIX 0 C75 1 0.393095 0.367640 0.040089 41.00000 0.11609 0.09759 = 0.08699 -0.03850 0.03188 -0.01201 AFIX 137 H75A 2 0.388078 0.341143 0.007540 41.00000 -1.50000 H75B 2 0.364074 0.354155 0.058403 41.00000 -1.50000 H75C 2 0.431462 0.359416 0.063157 41.00000 -1.50000 AFIX 0 C76 1 0.433643 0.464208 0.000886 41.00000 0.08701 0.10932 = 0.07576 -0.04671 0.03998 -0.02230 AFIX 137 H76A 2 0.435505 0.431146 -0.026558 41.00000 -1.50000 H76B 2 0.470246 0.464634 0.027962 41.00000 -1.50000 H76C 2 0.426140 0.509244 -0.015033 41.00000 -1.50000 PART 0 AFIX 0 C77 1 0.254437 0.536971 0.171349 11.00000 0.04824 0.08139 = 0.06095 -0.00504 0.01890 -0.00240 AFIX 137 H77A 2 0.269266 0.583292 0.176585 11.00000 -1.50000 H77B 2 0.227687 0.529321 0.193398 11.00000 -1.50000 H77C 2 0.234400 0.530348 0.134051 11.00000 -1.50000 AFIX 0 C78 1 0.281995 0.413788 0.179043 11.00000 0.08114 0.06523 = 0.08435 -0.01448 0.03768 -0.03096 AFIX 137 H78A 2 0.262772 0.406816 0.141590 11.00000 -1.50000 H78B 2 0.254546 0.406442 0.200439 11.00000 -1.50000 H78C 2 0.313878 0.381766 0.189865 11.00000 -1.50000 AFIX 0 C79 1 0.342595 0.443778 0.388721 11.00000 0.10340 0.06951 = 0.07683 0.02470 0.03573 0.00769 PART 1 C80 1 0.360799 0.484049 0.440745 51.00000 0.12900 0.08736 = 0.07241 0.01379 0.03944 -0.00744 AFIX 137 H80A 2 0.345037 0.462390 0.467690 51.00000 -1.50000 H80B 2 0.346176 0.530399 0.434781 51.00000 -1.50000 H80C 2 0.402772 0.484989 0.452872 51.00000 -1.50000 AFIX 0 C81 1 0.278441 0.425933 0.378819 51.00000 0.09898 0.08582 = 0.09139 0.03478 0.04339 0.00121 AFIX 137 H81A 2 0.267201 0.395635 0.348245 51.00000 -1.50000 H81B 2 0.255505 0.467419 0.371779 51.00000 -1.50000 H81C 2 0.271846 0.403404 0.410141 51.00000 -1.50000 AFIX 0 C82 1 0.376989 0.377524 0.395341 51.00000 0.10602 0.06396 = 0.08238 0.03215 0.02274 0.00657 AFIX 137 H82A 2 0.366810 0.349657 0.422593 51.00000 -1.50000 H82B 2 0.418122 0.387771 0.405955 51.00000 -1.50000 H82C 2 0.367974 0.352878 0.361699 51.00000 -1.50000 PART 0 AFIX 0 C83 1 0.483813 0.637730 0.361253 11.00000 0.05813 0.05933 = 0.04932 -0.00318 0.01158 0.00409 C84 1 0.539056 0.610397 0.384196 11.00000 0.08442 0.08740 = 0.05680 -0.00615 0.00318 0.03020 C85 1 0.572262 0.638496 0.430567 11.00000 0.07360 0.12343 = 0.06869 -0.01209 -0.00156 0.03389 AFIX 43 H85 2 0.609426 0.620720 0.445826 11.00000 -1.20000 AFIX 0 C86 1 0.552401 0.691613 0.454879 11.00000 0.07429 0.10091 = 0.05465 -0.01998 0.00510 0.00511 AFIX 43 H86 2 0.575688 0.709837 0.486816 11.00000 -1.20000 AFIX 0 C87 1 0.498884 0.718452 0.433077 11.00000 0.08167 0.08100 = 0.05723 -0.01954 0.01802 0.01323 AFIX 43 H87 2 0.485722 0.755507 0.449915 11.00000 -1.20000 AFIX 0 C88 1 0.464073 0.692141 0.386989 11.00000 0.06332 0.07597 = 0.05282 -0.01067 0.01656 0.01184 C89 1 0.402562 0.718167 0.366156 11.00000 0.07563 0.12535 = 0.07214 -0.04351 0.00214 0.03654 AFIX 13 H89 2 0.385788 0.696528 0.331029 11.00000 -1.20000 AFIX 0 C90 1 0.401800 0.793628 0.358270 11.00000 0.09447 0.12682 = 0.09511 -0.01443 0.01518 0.04972 AFIX 137 H90A 2 0.361987 0.809461 0.347326 11.00000 -1.50000 H90B 2 0.421415 0.804855 0.330828 11.00000 -1.50000 H90C 2 0.421501 0.815683 0.391524 11.00000 -1.50000 AFIX 0 C91 1 0.365150 0.698543 0.403571 11.00000 0.06184 0.13590 = 0.12858 -0.05549 0.02572 0.00007 AFIX 137 H91A 2 0.382880 0.715561 0.439212 11.00000 -1.50000 H91B 2 0.361895 0.649190 0.404646 11.00000 -1.50000 H91C 2 0.326860 0.718388 0.390673 11.00000 -1.50000 AFIX 0 C92 1 0.562593 0.551162 0.358672 11.00000 0.10478 0.11490 = 0.07901 -0.01848 -0.00591 0.05343 AFIX 13 H92 2 0.541873 0.548634 0.320346 11.00000 -1.20000 AFIX 0 C93 1 0.553910 0.487028 0.385096 11.00000 0.13828 0.07000 = 0.24803 -0.02062 0.05035 0.03212 AFIX 137 H93A 2 0.561689 0.448639 0.364250 11.00000 -1.50000 H93B 2 0.514187 0.484608 0.387923 11.00000 -1.50000 H93C 2 0.580119 0.485490 0.420565 11.00000 -1.50000 AFIX 0 C94 1 0.627147 0.558137 0.363906 11.00000 0.14079 0.14370 = 0.17911 -0.02712 0.08183 0.05121 AFIX 137 H94A 2 0.647928 0.555873 0.401349 11.00000 -1.50000 H94B 2 0.634830 0.601671 0.349154 11.00000 -1.50000 H94C 2 0.639954 0.521327 0.344561 11.00000 -1.50000 AFIX 0 C95 1 0.511949 0.636876 0.141925 11.00000 0.04744 0.04562 = 0.04956 -0.01039 0.01653 -0.00755 C96 1 0.497031 0.688871 0.103990 11.00000 0.05666 0.05734 = 0.05131 -0.00544 0.01936 -0.00353 C97 1 0.539345 0.716350 0.082295 11.00000 0.06985 0.05825 = 0.05591 -0.00586 0.02785 -0.01201 AFIX 43 H97 2 0.529310 0.751401 0.056740 11.00000 -1.20000 AFIX 0 C98 1 0.594856 0.694012 0.096957 11.00000 0.06524 0.07432 = 0.06803 -0.01929 0.03746 -0.02450 AFIX 43 H98 2 0.623240 0.714247 0.082513 11.00000 -1.20000 AFIX 0 C99 1 0.609197 0.641960 0.132823 11.00000 0.04926 0.08181 = 0.07254 -0.01216 0.02328 -0.00407 AFIX 43 H99 2 0.647573 0.625753 0.142299 11.00000 -1.20000 AFIX 0 C100 1 0.568508 0.612306 0.155692 11.00000 0.05189 0.06209 = 0.06600 -0.00841 0.02280 0.00103 C101 1 0.585846 0.554723 0.193893 11.00000 0.06097 0.07860 = 0.09243 0.01319 0.02835 0.01749 AFIX 13 H101 2 0.558070 0.553242 0.216496 11.00000 -1.20000 AFIX 0 C102 1 0.581634 0.487523 0.164798 11.00000 0.18872 0.05800 = 0.13799 0.01802 -0.02008 -0.00934 AFIX 137 H10A 2 0.614129 0.482990 0.148894 11.00000 -1.50000 H10B 2 0.545657 0.485900 0.136952 11.00000 -1.50000 H10C 2 0.582403 0.450395 0.189807 11.00000 -1.50000 AFIX 0 C103 1 0.645663 0.562412 0.230557 11.00000 0.10099 0.08641 = 0.12503 0.01031 -0.01207 0.01824 AFIX 137 H10D 2 0.654095 0.523558 0.254572 11.00000 -1.50000 H10E 2 0.647497 0.604084 0.251219 11.00000 -1.50000 H10F 2 0.673930 0.564546 0.209497 11.00000 -1.50000 AFIX 0 C104 1 0.436227 0.715369 0.085658 11.00000 0.06278 0.07455 = 0.05972 0.01772 0.01867 0.00460 AFIX 13 H104 2 0.414023 0.695772 0.109622 11.00000 -1.20000 AFIX 0 C105 1 0.407867 0.689728 0.028855 11.00000 0.07468 0.11085 = 0.06780 0.01487 0.01061 -0.00247 AFIX 137 H10G 2 0.368058 0.705580 0.017935 11.00000 -1.50000 H10H 2 0.408498 0.640177 0.028415 11.00000 -1.50000 H10I 2 0.429143 0.707241 0.004360 11.00000 -1.50000 AFIX 0 C106 1 0.432827 0.791787 0.089545 11.00000 0.08358 0.07922 = 0.11559 0.01937 0.02663 0.01692 AFIX 137 H10J 2 0.449804 0.805940 0.126130 11.00000 -1.50000 H10K 2 0.392571 0.806031 0.078818 11.00000 -1.50000 H10L 2 0.453913 0.812722 0.066197 11.00000 -1.50000 AFIX 0 C107 1 0.544740 0.767452 0.265677 11.00000 0.04676 0.06207 = 0.07700 -0.01992 0.01835 -0.01532 C108 1 0.548355 0.799220 0.220075 11.00000 0.05931 0.08141 = 0.07485 -0.00759 0.02691 -0.02057 AFIX 43 H108 2 0.552058 0.773865 0.190251 11.00000 -1.20000 AFIX 0 C109 1 0.546484 0.869069 0.218510 11.00000 0.06949 0.08130 = 0.09276 0.00187 0.02554 -0.02160 AFIX 43 H109 2 0.548138 0.892430 0.187174 11.00000 -1.20000 AFIX 0 C110 1 0.542192 0.904711 0.262817 11.00000 0.07911 0.06608 = 0.11688 -0.01005 0.02375 -0.02741 AFIX 43 H110 2 0.540594 0.952711 0.261785 11.00000 -1.20000 AFIX 0 C111 1 0.540209 0.870953 0.308636 11.00000 0.08932 0.07810 = 0.09635 -0.03683 0.02588 -0.01675 AFIX 43 H111 2 0.537867 0.895980 0.339040 11.00000 -1.20000 AFIX 0 C112 1 0.541609 0.800875 0.310593 11.00000 0.06711 0.08086 = 0.07134 -0.02197 0.01891 -0.01351 AFIX 43 H112 2 0.540439 0.777091 0.341880 11.00000 -1.20000 AFIX 0 C113 1 0.370936 0.769637 0.217124 11.00000 0.04938 0.04777 = 0.05921 -0.00664 0.00980 0.00595 C114 1 0.324120 0.732373 0.220482 11.00000 0.05540 0.05147 = 0.07340 -0.00514 0.01407 -0.00211 AFIX 43 H114 2 0.326902 0.685203 0.227582 11.00000 -1.20000 AFIX 0 C115 1 0.272620 0.766496 0.213073 11.00000 0.05526 0.07610 = 0.07157 -0.00804 0.01374 0.00650 AFIX 43 H115 2 0.238974 0.742462 0.214674 11.00000 -1.20000 AFIX 0 C116 1 0.269709 0.834061 0.203527 11.00000 0.06455 0.08320 = 0.08273 -0.00346 0.01541 0.02714 AFIX 43 H116 2 0.233970 0.856813 0.198207 11.00000 -1.20000 AFIX 0 C117 1 0.317345 0.869384 0.201514 11.00000 0.09839 0.05483 = 0.09598 -0.00240 0.01593 0.02525 AFIX 43 H117 2 0.314486 0.916747 0.195296 11.00000 -1.20000 AFIX 0 C118 1 0.370741 0.837497 0.208417 11.00000 0.07360 0.04791 = 0.08537 -0.00224 0.01761 0.00022 AFIX 43 H118 2 0.404441 0.861613 0.207103 11.00000 -1.20000 PART 1 AFIX 0 C119 1 0.714229 0.729134 0.281798 10.75000 0.08378 C120 1 0.763544 0.692161 0.302313 10.75000 0.08710 AFIX 43 H120 2 0.771308 0.674265 0.337153 10.75000 -1.20000 AFIX 0 C121 1 0.801572 0.681606 0.271129 10.75000 0.09031 AFIX 43 H121 2 0.835656 0.656294 0.284723 10.75000 -1.20000 AFIX 0 C122 1 0.790143 0.707695 0.220439 10.75000 0.09001 AFIX 43 H122 2 0.816351 0.700277 0.199340 10.75000 -1.20000 AFIX 0 C123 1 0.740463 0.744682 0.200353 10.75000 0.09248 AFIX 43 H123 2 0.732578 0.762509 0.165486 10.75000 -1.20000 AFIX 0 C124 1 0.702304 0.755607 0.231252 10.75000 0.08916 AFIX 43 H124 2 0.668277 0.781065 0.217776 10.75000 -1.20000 AFIX 0 C125 1 0.753372 0.758996 0.537960 71.00000 0.09273 C126 1 0.796105 0.798029 0.526156 71.00000 0.09208 AFIX 43 H126 2 0.823169 0.820485 0.553747 71.00000 -1.20000 AFIX 0 C127 1 0.799620 0.804516 0.474490 71.00000 0.08649 AFIX 43 H127 2 0.829045 0.831332 0.466542 71.00000 -1.20000 AFIX 0 C128 1 0.760121 0.771814 0.434277 71.00000 0.07876 AFIX 43 H128 2 0.762419 0.776256 0.398686 71.00000 -1.20000 AFIX 0 C129 1 0.717098 0.732482 0.445934 71.00000 0.08831 AFIX 43 H129 2 0.690012 0.710050 0.418346 71.00000 -1.20000 AFIX 0 C130 1 0.713806 0.726047 0.498189 71.00000 0.09366 AFIX 43 H130 2 0.684550 0.699183 0.506393 71.00000 -1.20000 AFIX 0 C131 1 0.251052 0.706259 0.026333 81.00000 0.12529 C132 1 0.231810 0.691506 -0.026654 81.00000 0.11017 AFIX 43 H132 2 0.223553 0.645935 -0.037449 81.00000 -1.20000 AFIX 0 C133 1 0.224207 0.742344 -0.064832 81.00000 0.10448 AFIX 43 H133 2 0.210875 0.731880 -0.101393 81.00000 -1.20000 AFIX 0 C134 1 0.236656 0.809012 -0.048055 81.00000 0.11455 AFIX 43 H134 2 0.231836 0.844446 -0.073355 81.00000 -1.20000 AFIX 0 C135 1 0.255796 0.823375 0.004806 81.00000 0.11644 AFIX 43 H135 2 0.264083 0.868900 0.015722 81.00000 -1.20000 AFIX 0 C136 1 0.263403 0.772153 0.043150 81.00000 0.11625 AFIX 43 H136 2 0.276702 0.782488 0.079737 81.00000 -1.20000 PART 2 AFIX 0 F205 5 0.828323 0.697863 0.187032 10.25000 0.13814 F206 5 0.813371 0.824406 0.573792 -71.00000 0.23426 F207 5 0.277526 0.865785 0.041084 -81.00000 0.19599 C219 1 0.791824 0.708513 0.215769 10.25000 0.15900 C220 1 0.735013 0.722411 0.190985 10.25000 0.16232 AFIX 43 H220 2 0.722567 0.724216 0.153472 10.25000 -1.20000 AFIX 0 C221 1 0.696296 0.733715 0.221504 10.25000 0.16122 AFIX 43 H221 2 0.657215 0.743284 0.204913 10.25000 -1.20000 AFIX 0 C222 1 0.714981 0.730955 0.276178 10.25000 0.15726 AFIX 43 H222 2 0.688486 0.738710 0.296934 10.25000 -1.20000 AFIX 0 C223 1 0.771907 0.717006 0.300987 10.25000 0.15688 AFIX 43 H223 2 0.784377 0.715173 0.338498 10.25000 -1.20000 AFIX 0 C224 1 0.810664 0.705697 0.270353 10.25000 0.15920 AFIX 43 H224 2 0.849762 0.696119 0.286871 10.25000 -1.20000 AFIX 0 C225 1 0.784766 0.788609 0.531586 -71.00000 0.19848 C226 1 0.788226 0.811914 0.482201 -71.00000 0.19558 AFIX 43 H226 2 0.810046 0.851264 0.479824 -71.00000 -1.20000 AFIX 0 C227 1 0.760112 0.778155 0.436612 -71.00000 0.19358 AFIX 43 H227 2 0.762715 0.794414 0.403103 -71.00000 -1.20000 AFIX 0 C228 1 0.727980 0.720388 0.439623 -71.00000 0.19673 AFIX 43 H228 2 0.708633 0.697172 0.408328 -71.00000 -1.20000 AFIX 0 C229 1 0.724527 0.697061 0.488940 -71.00000 0.19945 AFIX 43 H229 2 0.702754 0.657683 0.491355 -71.00000 -1.20000 AFIX 0 C230 1 0.752723 0.731041 0.534562 -71.00000 0.19705 AFIX 43 H230 2 0.750112 0.714844 0.568085 -71.00000 -1.20000 AFIX 0 C231 1 0.267959 0.801683 0.025189 -81.00000 0.14814 C232 1 0.280460 0.749960 0.062143 -81.00000 0.14166 AFIX 43 H232 2 0.295682 0.760100 0.098559 -81.00000 -1.20000 AFIX 0 C233 1 0.270622 0.683146 0.045683 -81.00000 0.15063 AFIX 43 H233 2 0.279143 0.647625 0.070953 -81.00000 -1.20000 AFIX 0 C234 1 0.248163 0.667955 -0.008089 -81.00000 0.14384 AFIX 43 H234 2 0.241410 0.622405 -0.019548 -81.00000 -1.20000 AFIX 0 C235 1 0.235985 0.720920 -0.044279 -81.00000 0.14233 AFIX 43 H235 2 0.220721 0.711335 -0.080785 -81.00000 -1.20000 AFIX 0 C236 1 0.245770 0.787153 -0.027886 -81.00000 0.14461 AFIX 43 H236 2 0.237271 0.822802 -0.053045 -81.00000 -1.20000 AFIX 0 C15A 1 0.099013 1.020875 0.080886 -21.00000 0.10605 0.07645 = 0.07494 0.02427 0.03528 0.01276 AFIX 137 H15D 2 0.081222 1.044421 0.105626 -21.00000 -1.50000 H15E 2 0.072884 0.985819 0.062093 -21.00000 -1.50000 H15F 2 0.106931 1.053330 0.055306 -21.00000 -1.50000 AFIX 0 C16A 1 0.202055 1.042313 0.125941 -21.00000 0.11052 0.07394 = 0.07043 0.01758 0.04045 -0.01070 AFIX 137 H16D 2 0.203881 1.067114 0.093950 -21.00000 -1.50000 H16E 2 0.239209 1.020861 0.141413 -21.00000 -1.50000 H16F 2 0.192927 1.073764 0.151604 -21.00000 -1.50000 AFIX 0 C17A 1 0.173157 0.935024 0.075953 -21.00000 0.10128 0.06766 = 0.05914 0.01098 0.04157 0.00107 AFIX 137 H17D 2 0.186165 0.957868 0.047828 -21.00000 -1.50000 H17E 2 0.140203 0.906114 0.060177 -21.00000 -1.50000 H17F 2 0.204392 0.907242 0.097039 -21.00000 -1.50000 AFIX 0 C21A 1 0.110866 0.940182 0.522385 -31.00000 0.07666 0.04015 = 0.03517 -0.00274 0.01540 -0.00372 AFIX 137 H21D 2 0.119247 0.964151 0.556313 -31.00000 -1.50000 H21E 2 0.139372 0.904409 0.523844 -31.00000 -1.50000 H21F 2 0.072484 0.920090 0.515311 -31.00000 -1.50000 AFIX 0 C22A 1 0.060219 1.035940 0.467041 -31.00000 0.10387 0.04774 = 0.04735 -0.01074 0.02823 0.01589 AFIX 137 H22D 2 0.025639 1.008407 0.463535 -31.00000 -1.50000 H22E 2 0.057528 1.060869 0.434091 -31.00000 -1.50000 H22F 2 0.063680 1.068003 0.496280 -31.00000 -1.50000 AFIX 0 C23A 1 0.166903 1.035221 0.498383 -31.00000 0.09199 0.06582 = 0.05906 -0.02589 0.02832 -0.02945 AFIX 137 H23D 2 0.163927 1.074982 0.475455 -31.00000 -1.50000 H23E 2 0.201468 1.009545 0.497638 -31.00000 -1.50000 H23F 2 0.169215 1.049812 0.534699 -31.00000 -1.50000 AFIX 0 C74A 1 0.337082 0.395912 0.008008 -41.00000 0.09370 0.10791 = 0.08342 -0.05102 0.03770 -0.02654 AFIX 137 H74D 2 0.341534 0.371391 -0.023284 -41.00000 -1.50000 H74E 2 0.300664 0.420699 -0.000815 -41.00000 -1.50000 H74F 2 0.337233 0.363689 0.036531 -41.00000 -1.50000 AFIX 0 C75A 1 0.443858 0.410571 0.030542 -41.00000 0.09343 0.10609 = 0.08259 -0.04663 0.03178 -0.01242 AFIX 137 H75D 2 0.447898 0.372402 0.055137 -41.00000 -1.50000 H75E 2 0.474938 0.443024 0.043800 -41.00000 -1.50000 H75F 2 0.445783 0.394080 -0.004320 -41.00000 -1.50000 AFIX 0 C76A 1 0.380275 0.500979 -0.017842 -41.00000 0.10594 0.11787 = 0.08110 -0.03973 0.02321 -0.01343 AFIX 137 H76D 2 0.378787 0.479486 -0.051950 -41.00000 -1.50000 H76E 2 0.413397 0.531445 -0.008425 -41.00000 -1.50000 H76F 2 0.344983 0.526865 -0.020465 -41.00000 -1.50000 AFIX 0 C80A 1 0.398689 0.406674 0.414619 -51.00000 0.11977 0.07664 = 0.08209 0.02499 0.03790 0.00848 AFIX 137 H80D 2 0.391743 0.373933 0.440442 -51.00000 -1.50000 H80E 2 0.427612 0.439497 0.432575 -51.00000 -1.50000 H80F 2 0.412518 0.382905 0.387371 -51.00000 -1.50000 AFIX 0 C81A 1 0.330124 0.495404 0.428464 -51.00000 0.11183 0.08255 = 0.06423 0.01598 0.04819 -0.00031 AFIX 137 H81D 2 0.305529 0.531474 0.409244 -51.00000 -1.50000 H81E 2 0.366306 0.514885 0.449149 -51.00000 -1.50000 H81F 2 0.310600 0.472710 0.452294 -51.00000 -1.50000 AFIX 0 C82A 1 0.290895 0.397122 0.370004 -51.00000 0.11292 0.07863 = 0.09871 0.02643 0.04543 -0.00187 AFIX 137 H82D 2 0.300980 0.359913 0.349301 -51.00000 -1.50000 H82E 2 0.258783 0.422752 0.347946 -51.00000 -1.50000 H82F 2 0.279742 0.378758 0.400753 -51.00000 -1.50000 AFIX 0 HKLF 4 REM E:\JSM21-01-1801\JSM21-01-1801_a.res in P2(1)/c REM wR2 = 0.3348, GooF = S = 1.032, Restrained GooF = 1.049 for all data REM R1 = 0.1072 for 15707 Fo > 4sig(Fo) and 0.1364 for all 23638 data REM 1498 parameters refined using 455 restraints END WGHT 0.1772 6.4588 REM Highest difference peak 0.768, deepest hole -0.728, 1-sigma level 0.064 Q1 1 0.2809 0.6286 0.0385 11.00000 0.05 0.77 Q2 1 0.2922 0.6885 0.0800 11.00000 0.05 0.72 Q3 1 0.2557 0.6415 -0.0107 11.00000 0.05 0.61 Q4 1 0.2160 0.7382 -0.0782 11.00000 0.05 0.56 Q5 1 0.2412 0.7230 -0.0242 11.00000 0.05 0.53 Q6 1 0.2579 0.7723 0.0156 11.00000 0.05 0.50 Q7 1 0.7893 0.6942 0.2416 11.00000 0.05 0.33 Q8 1 0.6810 0.7114 0.5271 11.00000 0.05 0.32 Q9 1 0.5348 0.5229 0.3715 11.00000 0.05 0.32 Q10 1 0.7708 0.6829 0.4878 11.00000 0.05 0.31 Q11 1 0.7528 0.7032 0.1465 11.00000 0.05 0.30 Q12 1 0.4993 0.6353 0.2387 11.00000 0.05 0.29 Q13 1 0.7785 0.7004 0.1513 11.00000 0.05 0.29 Q14 1 0.3456 0.4996 -0.0233 11.00000 0.05 0.28 Q15 1 0.4857 0.6771 0.4471 11.00000 0.05 0.28 Q16 1 0.5081 0.4847 0.3478 11.00000 0.05 0.27 Q17 1 0.5686 0.5113 0.1806 11.00000 0.05 0.26 Q18 1 0.7165 0.6094 0.4805 11.00000 0.05 0.26 Q19 1 0.4249 0.3724 0.0451 11.00000 0.05 0.26 Q20 1 0.7498 0.7240 0.3686 11.00000 0.05 0.26 ; _shelx_res_checksum 96566 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.03959(5) 0.78787(6) 0.26499(4) 0.0432(3) Uani 1 1 d . . . . . F1 F -0.03718(10) 0.73341(12) 0.23834(10) 0.0600(5) Uani 1 1 d . . . . . O1 O 0.10988(10) 0.85082(11) 0.28777(9) 0.0418(5) Uani 1 1 d . . . . . N1 N 0.03330(12) 0.81714(15) 0.33712(11) 0.0449(6) Uani 1 1 d . . . . . C1 C 0.11286(14) 0.88700(17) 0.33452(12) 0.0422(6) Uani 1 1 d . . . . . Mg2 Mg 0.46364(5) 0.64400(6) 0.23998(4) 0.0444(3) Uani 1 1 d . . . . . F2 F 0.07813(10) 0.69368(11) 0.28227(10) 0.0583(5) Uani 1 1 d . . . . . O2 O 0.39132(10) 0.58536(11) 0.21616(9) 0.0439(5) Uani 1 1 d . . . . . N2 N 0.05045(13) 0.81694(15) 0.19425(11) 0.0455(6) Uani 1 1 d . . . . . C2 C 0.07182(14) 0.86681(16) 0.36102(13) 0.0428(7) Uani 1 1 d . . . . . F3 F 0.54068(10) 0.69667(13) 0.26552(10) 0.0622(6) Uani 1 1 d . . . . . N3 N 0.45169(14) 0.61475(18) 0.31018(12) 0.0536(7) Uani 1 1 d . . . . . C3 C 0.07412(15) 0.90061(18) 0.40888(13) 0.0467(7) Uani 1 1 d . . . . . H3 H 0.048449 0.887845 0.429369 0.056 Uiso 1 1 calc R U . . . F4 F 0.42324(10) 0.73707(11) 0.22417(11) 0.0639(6) Uani 1 1 d . . . . . N4 N 0.47148(12) 0.61341(15) 0.16906(11) 0.0442(6) Uani 1 1 d . . . . . C4 C 0.11356(16) 0.95269(17) 0.42679(13) 0.0474(7) Uani 1 1 d . . . . . F5 F 0.6788(3) 0.7380(4) 0.3130(3) 0.148(2) Uiso 0.75 1 d D U P A 1 C5 C 0.15143(16) 0.97140(18) 0.39714(14) 0.0479(7) Uani 1 1 d . . . . . H5 H 0.177752 1.007217 0.409363 0.057 Uiso 1 1 calc R U . . . F6 F 0.7507(4) 0.7535(5) 0.5871(3) 0.161(5) Uiso 0.529(11) 1 d D U P B 1 C6 C 0.15173(15) 0.93846(17) 0.34926(13) 0.0446(7) Uani 1 1 d . . . . . F7 F 0.2580(5) 0.6564(7) 0.0618(4) 0.221(5) Uiso 0.554(11) 1 d D U P C 1 C7 C 0.19210(16) 0.95598(19) 0.31448(14) 0.0498(8) Uani 1 1 d . . . . . C8 C 0.16198(15) 0.93891(17) 0.25633(14) 0.0452(7) Uani 1 1 d . . . . . C9 C 0.17252(16) 0.97208(18) 0.21217(14) 0.0482(7) Uani 1 1 d . . . . . H9 H 0.198732 1.008858 0.217352 0.058 Uiso 1 1 calc R U . . . C10 C 0.14492(17) 0.95166(18) 0.16065(15) 0.0503(8) Uani 1 1 d . . . . . C11 C 0.10493(16) 0.89899(18) 0.15307(13) 0.0483(7) Uani 1 1 d . . . . . H11 H 0.086422 0.885315 0.118022 0.058 Uiso 1 1 calc R U . . . C12 C 0.09132(15) 0.86562(17) 0.19591(14) 0.0448(7) Uani 1 1 d . . . . . C13 C 0.12329(15) 0.88707(16) 0.24631(13) 0.0424(7) Uani 1 1 d . . . . . C14 C 0.15548(19) 0.9880(2) 0.11168(15) 0.0640(10) Uani 1 1 d D U . . . C15 C 0.1208(5) 1.0539(4) 0.1044(4) 0.078(2) Uani 0.485(9) 1 d D U P D 1 H15A H 0.129306 1.078842 0.137893 0.116 Uiso 0.485(9) 1 calc R U P D 1 H15B H 0.079758 1.043404 0.093385 0.116 Uiso 0.485(9) 1 calc R U P D 1 H15C H 0.131267 1.081668 0.077191 0.116 Uiso 0.485(9) 1 calc R U P D 1 C16 C 0.2196(3) 1.0065(6) 0.1207(4) 0.079(2) Uani 0.485(9) 1 d D U P D 1 H16A H 0.242343 0.964952 0.123195 0.118 Uiso 0.485(9) 1 calc R U P D 1 H16B H 0.232310 1.032272 0.153622 0.118 Uiso 0.485(9) 1 calc R U P D 1 H16C H 0.224741 1.033836 0.090999 0.118 Uiso 0.485(9) 1 calc R U P D 1 C17 C 0.1373(5) 0.9459(5) 0.0611(3) 0.082(2) Uani 0.485(9) 1 d D U P D 1 H17A H 0.152770 0.966386 0.033520 0.123 Uiso 0.485(9) 1 calc R U P D 1 H17B H 0.095332 0.944631 0.049251 0.123 Uiso 0.485(9) 1 calc R U P D 1 H17C H 0.152181 0.899825 0.068211 0.123 Uiso 0.485(9) 1 calc R U P D 1 C18 C 0.24616(16) 0.9112(3) 0.33149(17) 0.0623(10) Uani 1 1 d . . . . . H18A H 0.264841 0.919289 0.368921 0.093 Uiso 1 1 calc R U . . . H18B H 0.272812 0.922491 0.310034 0.093 Uiso 1 1 calc R U . . . H18C H 0.235165 0.863521 0.326314 0.093 Uiso 1 1 calc R U . . . C19 C 0.2089(2) 1.0305(2) 0.32026(17) 0.0660(11) Uani 1 1 d . . . . . H19A H 0.174299 1.058527 0.309659 0.099 Uiso 1 1 calc R U . . . H19B H 0.234519 1.040829 0.297623 0.099 Uiso 1 1 calc R U . . . H19C H 0.228599 1.040052 0.357224 0.099 Uiso 1 1 calc R U . . . C20 C 0.11319(17) 0.98979(18) 0.47835(14) 0.0571(9) Uani 1 1 d D U . . . C21 C 0.0825(5) 0.9477(5) 0.5129(4) 0.081(2) Uani 0.620(14) 1 d D U P E 1 H21A H 0.086021 0.970764 0.546802 0.122 Uiso 0.620(14) 1 calc R U P E 1 H21B H 0.100211 0.902863 0.519319 0.122 Uiso 0.620(14) 1 calc R U P E 1 H21C H 0.041818 0.942895 0.494549 0.122 Uiso 0.620(14) 1 calc R U P E 1 C22 C 0.0815(4) 1.0560(3) 0.4646(4) 0.065(2) Uani 0.620(14) 1 d D U P E 1 H22A H 0.078465 1.078612 0.497169 0.097 Uiso 0.620(14) 1 calc R U P E 1 H22B H 0.042923 1.047244 0.442095 0.097 Uiso 0.620(14) 1 calc R U P E 1 H22C H 0.102471 1.085125 0.445668 0.097 Uiso 0.620(14) 1 calc R U P E 1 C23 C 0.1750(3) 1.0029(6) 0.5107(4) 0.080(2) Uani 0.620(14) 1 d D U P E 1 H23A H 0.194812 1.031116 0.490121 0.120 Uiso 0.620(14) 1 calc R U P E 1 H23B H 0.195260 0.959696 0.519026 0.120 Uiso 0.620(14) 1 calc R U P E 1 H23C H 0.174407 1.026190 0.543660 0.120 Uiso 0.620(14) 1 calc R U P E 1 C24 C -0.00734(15) 0.79338(18) 0.36417(14) 0.0459(7) Uani 1 1 d . . . . . C25 C 0.00599(16) 0.73813(19) 0.39920(14) 0.0487(7) Uani 1 1 d . . . . . C26 C -0.03717(18) 0.7107(2) 0.42008(15) 0.0576(9) Uani 1 1 d . . . . . H26 H -0.028491 0.673193 0.443443 0.069 Uiso 1 1 calc R U . . . C27 C -0.09180(18) 0.7370(3) 0.40752(17) 0.0669(11) Uani 1 1 d . . . . . H27 H -0.120786 0.716883 0.421234 0.080 Uiso 1 1 calc R U . . . C28 C -0.10427(18) 0.7929(3) 0.37479(18) 0.0640(10) Uani 1 1 d . . . . . H28 H -0.141747 0.811765 0.366900 0.077 Uiso 1 1 calc R U . . . C29 C -0.06261(17) 0.8220(2) 0.35317(16) 0.0548(8) Uani 1 1 d . . . . . C30 C -0.0773(2) 0.8841(3) 0.3185(2) 0.0696(12) Uani 1 1 d . . . . . H30 H -0.043346 0.895745 0.304925 0.084 Uiso 1 1 calc R U . . . C31 C -0.1284(3) 0.8714(3) 0.2710(2) 0.0910(17) Uani 1 1 d . . . . . H31A H -0.120862 0.831273 0.251817 0.137 Uiso 1 1 calc R U . . . H31B H -0.133984 0.910699 0.247440 0.137 Uiso 1 1 calc R U . . . H31C H -0.163036 0.864010 0.283383 0.137 Uiso 1 1 calc R U . . . C32 C -0.0901(3) 0.9450(3) 0.3511(3) 0.0992(19) Uani 1 1 d . . . . . H32A H -0.124338 0.935445 0.363535 0.149 Uiso 1 1 calc R U . . . H32B H -0.096698 0.985554 0.328756 0.149 Uiso 1 1 calc R U . . . H32C H -0.057277 0.952643 0.381552 0.149 Uiso 1 1 calc R U . . . C33 C 0.06578(18) 0.7089(2) 0.41620(16) 0.0553(8) Uani 1 1 d . . . . . H33 H 0.089323 0.730544 0.394283 0.066 Uiso 1 1 calc R U . . . C34 C 0.0683(2) 0.6324(2) 0.4088(2) 0.0700(11) Uani 1 1 d . . . . . H34A H 0.046689 0.609776 0.430970 0.105 Uiso 1 1 calc R U . . . H34B H 0.108345 0.617383 0.419139 0.105 Uiso 1 1 calc R U . . . H34C H 0.051420 0.621018 0.371598 0.105 Uiso 1 1 calc R U . . . C35 C 0.09284(19) 0.7270(2) 0.47408(17) 0.0644(10) Uani 1 1 d . . . . . H35A H 0.094122 0.776245 0.478129 0.097 Uiso 1 1 calc R U . . . H35B H 0.131914 0.708730 0.484812 0.097 Uiso 1 1 calc R U . . . H35C H 0.069840 0.707484 0.496377 0.097 Uiso 1 1 calc R U . . . C36 C 0.02145(16) 0.79067(18) 0.14344(14) 0.0474(7) Uani 1 1 d . . . . . C37 C -0.03396(19) 0.8134(2) 0.11797(16) 0.0598(9) Uani 1 1 d . . . . . C38 C -0.06274(19) 0.7832(2) 0.07057(18) 0.0653(10) Uani 1 1 d . . . . . H38 H -0.100405 0.797837 0.053324 0.078 Uiso 1 1 calc R U . . . C39 C -0.03749(19) 0.7320(2) 0.04802(16) 0.0592(9) Uani 1 1 d . . . . . H39 H -0.057475 0.712299 0.015380 0.071 Uiso 1 1 calc R U . . . C40 C 0.01624(18) 0.7104(2) 0.07311(15) 0.0538(8) Uani 1 1 d . . . . . H40 H 0.033109 0.674908 0.057743 0.065 Uiso 1 1 calc R U . . . C41 C 0.04702(16) 0.73866(18) 0.12039(14) 0.0481(7) Uani 1 1 d . . . . . C42 C 0.10718(17) 0.7126(2) 0.14580(14) 0.0536(8) Uani 1 1 d . . . . . H42 H 0.121927 0.736902 0.180120 0.064 Uiso 1 1 calc R U . . . C43 C 0.14798(18) 0.7271(3) 0.11092(18) 0.0650(10) Uani 1 1 d . . . . . H43A H 0.133181 0.705821 0.076238 0.097 Uiso 1 1 calc R U . . . H43B H 0.186020 0.708679 0.127726 0.097 Uiso 1 1 calc R U . . . H43C H 0.150880 0.776050 0.106427 0.097 Uiso 1 1 calc R U . . . C44 C 0.1074(2) 0.6374(2) 0.15747(17) 0.0655(10) Uani 1 1 d . . . . . H44A H 0.078081 0.627424 0.176378 0.098 Uiso 1 1 calc R U . . . H44B H 0.145195 0.624239 0.179417 0.098 Uiso 1 1 calc R U . . . H44C H 0.099026 0.612060 0.124170 0.098 Uiso 1 1 calc R U . . . C45 C -0.0624(2) 0.8703(3) 0.1403(2) 0.0795(14) Uani 1 1 d . . . . . H45 H -0.044003 0.873045 0.179116 0.095 Uiso 1 1 calc R U . . . C46 C -0.1264(3) 0.8598(4) 0.1332(3) 0.100(2) Uani 1 1 d . . . . . H46A H -0.145210 0.853773 0.095503 0.150 Uiso 1 1 calc R U . . . H46B H -0.142713 0.899404 0.146609 0.150 Uiso 1 1 calc R U . . . H46C H -0.132662 0.819499 0.152782 0.150 Uiso 1 1 calc R U . . . C47 C -0.0522(3) 0.9364(3) 0.1161(4) 0.133(3) Uani 1 1 d . . . . . H47A H -0.011185 0.941441 0.118432 0.200 Uiso 1 1 calc R U . . . H47B H -0.064955 0.973587 0.135089 0.200 Uiso 1 1 calc R U . . . H47C H -0.073852 0.937350 0.078826 0.200 Uiso 1 1 calc R U . . . C48 C -0.04084(16) 0.6631(2) 0.23580(16) 0.0548(9) Uani 1 1 d . . . . . C49 C -0.04548(18) 0.6295(2) 0.28080(16) 0.0609(10) Uani 1 1 d . . . . . H49 H -0.049371 0.653360 0.311247 0.073 Uiso 1 1 calc R U . . . C50 C -0.0442(2) 0.5595(3) 0.27963(19) 0.0680(11) Uani 1 1 d . . . . . H50 H -0.047380 0.534486 0.309776 0.082 Uiso 1 1 calc R U . . . C51 C -0.0384(2) 0.5257(2) 0.2349(2) 0.0716(12) Uani 1 1 d . . . . . H51 H -0.036560 0.477662 0.234792 0.086 Uiso 1 1 calc R U . . . C52 C -0.0353(2) 0.5616(3) 0.19039(19) 0.0712(12) Uani 1 1 d . . . . . H52 H -0.032068 0.537934 0.159619 0.085 Uiso 1 1 calc R U . . . C53 C -0.03671(19) 0.6328(2) 0.19006(17) 0.0623(10) Uani 1 1 d . . . . . H53 H -0.034925 0.658265 0.159702 0.075 Uiso 1 1 calc R U . . . C54 C 0.13094(16) 0.66269(19) 0.29202(14) 0.0501(8) Uani 1 1 d . . . . . C55 C 0.1313(2) 0.5937(2) 0.29271(18) 0.0638(10) Uani 1 1 d . . . . . H55 H 0.096860 0.568325 0.287625 0.077 Uiso 1 1 calc R U . . . C56 C 0.1841(3) 0.5624(2) 0.3011(2) 0.0771(13) Uani 1 1 d . . . . . H56 H 0.186383 0.514480 0.301904 0.093 Uiso 1 1 calc R U . . . C57 C 0.2331(2) 0.6000(3) 0.3083(2) 0.0805(14) Uani 1 1 d . . . . . H57 H 0.269207 0.577894 0.314982 0.097 Uiso 1 1 calc R U . . . C58 C 0.2305(2) 0.6680(3) 0.3061(2) 0.0795(14) Uani 1 1 d . . . . . H58 H 0.264899 0.693294 0.310098 0.095 Uiso 1 1 calc R U . . . C59 C 0.17891(19) 0.7016(2) 0.2981(2) 0.0671(11) Uani 1 1 d . . . . . H59 H 0.176834 0.749586 0.296869 0.081 Uiso 1 1 calc R U . . . C60 C 0.37657(15) 0.54940(17) 0.25694(14) 0.0468(7) Uani 1 1 d . . . . . C61 C 0.40965(16) 0.56773(19) 0.30762(14) 0.0508(8) Uani 1 1 d . . . . . C62 C 0.3957(2) 0.5327(2) 0.34940(16) 0.0608(10) Uani 1 1 d . . . . . H62 H 0.415441 0.543760 0.384722 0.073 Uiso 1 1 calc R U . . . C63 C 0.3542(2) 0.4828(2) 0.34096(17) 0.0618(10) Uani 1 1 d . . . . . C64 C 0.32533(19) 0.4652(2) 0.28946(18) 0.0594(9) Uani 1 1 d . . . . . H64 H 0.297925 0.429611 0.283840 0.071 Uiso 1 1 calc R U . . . C65 C 0.33601(16) 0.49912(19) 0.24549(16) 0.0516(8) Uani 1 1 d . . . . . C66 C 0.30509(17) 0.4862(2) 0.18722(16) 0.0548(9) Uani 1 1 d . . . . . C67 C 0.34704(16) 0.50020(19) 0.15322(15) 0.0512(8) Uani 1 1 d . . . . . C68 C 0.34664(17) 0.4673(2) 0.10584(17) 0.0566(9) Uani 1 1 d . . . . . H68 H 0.318613 0.433442 0.092815 0.068 Uiso 1 1 calc R U . . . C69 C 0.38629(18) 0.4830(2) 0.07738(16) 0.0573(9) Uani 1 1 d . . . . . C70 C 0.42857(16) 0.5317(2) 0.09667(15) 0.0546(8) Uani 1 1 d . . . . . H70 H 0.456151 0.541397 0.077417 0.066 Uiso 1 1 calc R U . . . C71 C 0.43094(15) 0.56661(18) 0.14402(14) 0.0467(7) Uani 1 1 d . . . . . C72 C 0.38800(15) 0.54986(17) 0.16902(13) 0.0445(7) Uani 1 1 d . . . . . C73 C 0.38613(19) 0.4452(3) 0.02588(18) 0.0762(12) Uani 1 1 d D U . . . C74 C 0.3272(3) 0.4522(6) -0.0137(3) 0.092(2) Uani 0.519(6) 1 d D U P F 1 H74A H 0.324573 0.496395 -0.031082 0.138 Uiso 0.519(6) 1 calc R U P F 1 H74B H 0.297023 0.448365 0.005156 0.138 Uiso 0.519(6) 1 calc R U P F 1 H74C H 0.322481 0.416321 -0.040290 0.138 Uiso 0.519(6) 1 calc R U P F 1 C75 C 0.3931(5) 0.3676(4) 0.0401(4) 0.099(3) Uani 0.519(6) 1 d D U P F 1 H75A H 0.388078 0.341143 0.007540 0.149 Uiso 0.519(6) 1 calc R U P F 1 H75B H 0.364074 0.354155 0.058403 0.149 Uiso 0.519(6) 1 calc R U P F 1 H75C H 0.431462 0.359416 0.063157 0.149 Uiso 0.519(6) 1 calc R U P F 1 C76 C 0.4336(3) 0.4642(5) 0.0009(4) 0.087(2) Uani 0.519(6) 1 d D U P F 1 H76A H 0.435505 0.431146 -0.026558 0.131 Uiso 0.519(6) 1 calc R U P F 1 H76B H 0.470246 0.464634 0.027962 0.131 Uiso 0.519(6) 1 calc R U P F 1 H76C H 0.426140 0.509244 -0.015033 0.131 Uiso 0.519(6) 1 calc R U P F 1 C77 C 0.25444(17) 0.5370(3) 0.17135(17) 0.0626(10) Uani 1 1 d . . . . . H77A H 0.269266 0.583292 0.176585 0.094 Uiso 1 1 calc R U . . . H77B H 0.227687 0.529321 0.193398 0.094 Uiso 1 1 calc R U . . . H77C H 0.234400 0.530348 0.134051 0.094 Uiso 1 1 calc R U . . . C78 C 0.2820(2) 0.4138(3) 0.1790(2) 0.0739(13) Uani 1 1 d . . . . . H78A H 0.262772 0.406816 0.141590 0.111 Uiso 1 1 calc R U . . . H78B H 0.254546 0.406442 0.200439 0.111 Uiso 1 1 calc R U . . . H78C H 0.313878 0.381766 0.189865 0.111 Uiso 1 1 calc R U . . . C79 C 0.3426(2) 0.4438(2) 0.38872(19) 0.0809(13) Uani 1 1 d D U . . . C80 C 0.3608(5) 0.4840(5) 0.4407(3) 0.094(2) Uani 0.671(13) 1 d D U P G 1 H80A H 0.345037 0.462390 0.467690 0.141 Uiso 0.671(13) 1 calc R U P G 1 H80B H 0.346176 0.530399 0.434781 0.141 Uiso 0.671(13) 1 calc R U P G 1 H80C H 0.402772 0.484989 0.452872 0.141 Uiso 0.671(13) 1 calc R U P G 1 C81 C 0.2784(3) 0.4259(5) 0.3788(4) 0.089(2) Uani 0.671(13) 1 d D U P G 1 H81A H 0.267201 0.395635 0.348245 0.133 Uiso 0.671(13) 1 calc R U P G 1 H81B H 0.255505 0.467419 0.371779 0.133 Uiso 0.671(13) 1 calc R U P G 1 H81C H 0.271846 0.403404 0.410141 0.133 Uiso 0.671(13) 1 calc R U P G 1 C82 C 0.3770(4) 0.3775(4) 0.3953(4) 0.084(2) Uani 0.671(13) 1 d D U P G 1 H82A H 0.366810 0.349657 0.422593 0.127 Uiso 0.671(13) 1 calc R U P G 1 H82B H 0.418122 0.387771 0.405955 0.127 Uiso 0.671(13) 1 calc R U P G 1 H82C H 0.367974 0.352878 0.361699 0.127 Uiso 0.671(13) 1 calc R U P G 1 C83 C 0.48381(18) 0.6377(2) 0.36125(15) 0.0560(9) Uani 1 1 d . . . . . C84 C 0.5391(2) 0.6104(3) 0.38420(18) 0.0789(14) Uani 1 1 d . . . . . C85 C 0.5723(2) 0.6385(4) 0.4306(2) 0.0922(19) Uani 1 1 d . . . . . H85 H 0.609426 0.620720 0.445826 0.111 Uiso 1 1 calc R U . . . C86 C 0.5524(2) 0.6916(3) 0.45488(18) 0.0787(14) Uani 1 1 d . . . . . H86 H 0.575688 0.709837 0.486816 0.094 Uiso 1 1 calc R U . . . C87 C 0.4989(2) 0.7185(3) 0.43308(18) 0.0732(12) Uani 1 1 d . . . . . H87 H 0.485722 0.755507 0.449915 0.088 Uiso 1 1 calc R U . . . C88 C 0.46407(19) 0.6921(3) 0.38699(16) 0.0637(10) Uani 1 1 d . . . . . C89 C 0.4026(2) 0.7182(4) 0.3662(2) 0.094(2) Uani 1 1 d . . . . . H89 H 0.385788 0.696528 0.331029 0.113 Uiso 1 1 calc R U . . . C90 C 0.4018(3) 0.7936(4) 0.3583(3) 0.107(2) Uani 1 1 d . . . . . H90A H 0.361987 0.809461 0.347326 0.161 Uiso 1 1 calc R U . . . H90B H 0.421415 0.804855 0.330828 0.161 Uiso 1 1 calc R U . . . H90C H 0.421501 0.815683 0.391524 0.161 Uiso 1 1 calc R U . . . C91 C 0.3651(2) 0.6985(4) 0.4036(3) 0.109(2) Uani 1 1 d . . . . . H91A H 0.382880 0.715561 0.439212 0.163 Uiso 1 1 calc R U . . . H91B H 0.361895 0.649190 0.404646 0.163 Uiso 1 1 calc R U . . . H91C H 0.326860 0.718388 0.390673 0.163 Uiso 1 1 calc R U . . . C92 C 0.5626(3) 0.5512(4) 0.3587(2) 0.105(2) Uani 1 1 d . . . . . H92 H 0.541873 0.548634 0.320346 0.126 Uiso 1 1 calc R U . . . C93 C 0.5539(4) 0.4870(4) 0.3851(5) 0.152(4) Uani 1 1 d . . . . . H93A H 0.561689 0.448639 0.364250 0.228 Uiso 1 1 calc R U . . . H93B H 0.514187 0.484608 0.387923 0.228 Uiso 1 1 calc R U . . . H93C H 0.580119 0.485490 0.420565 0.228 Uiso 1 1 calc R U . . . C94 C 0.6271(4) 0.5581(5) 0.3639(4) 0.147(4) Uani 1 1 d . . . . . H94A H 0.647928 0.555873 0.401349 0.221 Uiso 1 1 calc R U . . . H94B H 0.634830 0.601671 0.349154 0.221 Uiso 1 1 calc R U . . . H94C H 0.639954 0.521327 0.344561 0.221 Uiso 1 1 calc R U . . . C95 C 0.51195(15) 0.63688(18) 0.14193(14) 0.0468(7) Uani 1 1 d . . . . . C96 C 0.49703(17) 0.6889(2) 0.10399(15) 0.0541(8) Uani 1 1 d . . . . . C97 C 0.53934(19) 0.7164(2) 0.08230(16) 0.0592(9) Uani 1 1 d . . . . . H97 H 0.529310 0.751401 0.056740 0.071 Uiso 1 1 calc R U . . . C98 C 0.59486(19) 0.6940(2) 0.09696(17) 0.0655(11) Uani 1 1 d . . . . . H98 H 0.623240 0.714247 0.082513 0.079 Uiso 1 1 calc R U . . . C99 C 0.60920(18) 0.6420(3) 0.13282(18) 0.0665(11) Uani 1 1 d . . . . . H99 H 0.647573 0.625753 0.142299 0.080 Uiso 1 1 calc R U . . . C100 C 0.56851(17) 0.6123(2) 0.15569(17) 0.0586(9) Uani 1 1 d . . . . . C101 C 0.5858(2) 0.5547(3) 0.1939(2) 0.0757(13) Uani 1 1 d . . . . . H101 H 0.558070 0.553242 0.216496 0.091 Uiso 1 1 calc R U . . . C102 C 0.5816(4) 0.4875(3) 0.1648(3) 0.139(4) Uani 1 1 d . . . . . H10A H 0.614129 0.482990 0.148894 0.209 Uiso 1 1 calc R U . . . H10B H 0.545657 0.485900 0.136952 0.209 Uiso 1 1 calc R U . . . H10C H 0.582403 0.450395 0.189807 0.209 Uiso 1 1 calc R U . . . C103 C 0.6457(3) 0.5624(4) 0.2306(3) 0.112(2) Uani 1 1 d . . . . . H10D H 0.654095 0.523558 0.254572 0.167 Uiso 1 1 calc R U . . . H10E H 0.647497 0.604084 0.251219 0.167 Uiso 1 1 calc R U . . . H10F H 0.673930 0.564546 0.209497 0.167 Uiso 1 1 calc R U . . . C104 C 0.43623(19) 0.7154(3) 0.08566(17) 0.0651(10) Uani 1 1 d . . . . . H104 H 0.414023 0.695772 0.109622 0.078 Uiso 1 1 calc R U . . . C105 C 0.4079(2) 0.6897(4) 0.0289(2) 0.0858(16) Uani 1 1 d . . . . . H10G H 0.368058 0.705580 0.017935 0.129 Uiso 1 1 calc R U . . . H10H H 0.408498 0.640177 0.028415 0.129 Uiso 1 1 calc R U . . . H10I H 0.429143 0.707241 0.004360 0.129 Uiso 1 1 calc R U . . . C106 C 0.4328(3) 0.7918(3) 0.0895(3) 0.0926(17) Uani 1 1 d . . . . . H10J H 0.449804 0.805940 0.126130 0.139 Uiso 1 1 calc R U . . . H10K H 0.392571 0.806031 0.078818 0.139 Uiso 1 1 calc R U . . . H10L H 0.453913 0.812722 0.066197 0.139 Uiso 1 1 calc R U . . . C107 C 0.54474(17) 0.7675(2) 0.26568(18) 0.0615(10) Uani 1 1 d . . . . . C108 C 0.5484(2) 0.7992(3) 0.2201(2) 0.0701(12) Uani 1 1 d . . . . . H108 H 0.552058 0.773865 0.190251 0.084 Uiso 1 1 calc R U . . . C109 C 0.5465(2) 0.8691(3) 0.2185(2) 0.0803(14) Uani 1 1 d . . . . . H109 H 0.548138 0.892430 0.187174 0.096 Uiso 1 1 calc R U . . . C110 C 0.5422(2) 0.9047(3) 0.2628(3) 0.0876(16) Uani 1 1 d . . . . . H110 H 0.540594 0.952711 0.261785 0.105 Uiso 1 1 calc R U . . . C111 C 0.5402(3) 0.8710(3) 0.3086(2) 0.0875(16) Uani 1 1 d . . . . . H111 H 0.537867 0.895980 0.339040 0.105 Uiso 1 1 calc R U . . . C112 C 0.5416(2) 0.8009(3) 0.3106(2) 0.0729(12) Uani 1 1 d . . . . . H112 H 0.540439 0.777091 0.341880 0.087 Uiso 1 1 calc R U . . . C113 C 0.37094(16) 0.7696(2) 0.21712(15) 0.0529(8) Uani 1 1 d . . . . . C114 C 0.32412(18) 0.7324(2) 0.22048(18) 0.0605(9) Uani 1 1 d . . . . . H114 H 0.326902 0.685203 0.227582 0.073 Uiso 1 1 calc R U . . . C115 C 0.27262(19) 0.7665(3) 0.21307(19) 0.0681(11) Uani 1 1 d . . . . . H115 H 0.238974 0.742462 0.214674 0.082 Uiso 1 1 calc R U . . . C116 C 0.2697(2) 0.8341(3) 0.2035(2) 0.0774(13) Uani 1 1 d . . . . . H116 H 0.233970 0.856813 0.198207 0.093 Uiso 1 1 calc R U . . . C117 C 0.3173(3) 0.8694(3) 0.2015(2) 0.0847(15) Uani 1 1 d . . . . . H117 H 0.314486 0.916747 0.195296 0.102 Uiso 1 1 calc R U . . . C118 C 0.3707(2) 0.8375(2) 0.2084(2) 0.0695(11) Uani 1 1 d . . . . . H118 H 0.404441 0.861613 0.207103 0.083 Uiso 1 1 calc R U . . . C119 C 0.7142(2) 0.7291(2) 0.2818(2) 0.0838(18) Uiso 0.75 1 d D U P A 1 C120 C 0.7635(3) 0.6922(3) 0.3023(2) 0.0871(18) Uiso 0.75 1 d D U P A 1 H120 H 0.771308 0.674265 0.337153 0.105 Uiso 0.75 1 calc R U P A 1 C121 C 0.8016(3) 0.6816(3) 0.2711(3) 0.0903(19) Uiso 0.75 1 d D U P A 1 H121 H 0.835656 0.656294 0.284723 0.108 Uiso 0.75 1 calc R U P A 1 C122 C 0.7901(3) 0.7077(3) 0.2204(3) 0.090(2) Uiso 0.75 1 d D U P A 1 H122 H 0.816351 0.700277 0.199340 0.108 Uiso 0.75 1 calc R U P A 1 C123 C 0.7405(3) 0.7447(3) 0.2004(2) 0.0925(19) Uiso 0.75 1 d D U P A 1 H123 H 0.732578 0.762509 0.165486 0.111 Uiso 0.75 1 calc R U P A 1 C124 C 0.7023(3) 0.7556(3) 0.2313(3) 0.0892(19) Uiso 0.75 1 d D U P A 1 H124 H 0.668277 0.781065 0.217776 0.107 Uiso 0.75 1 calc R U P A 1 C125 C 0.7534(3) 0.7590(4) 0.5380(3) 0.093(3) Uiso 0.529(11) 1 d D U P B 1 C126 C 0.7961(3) 0.7980(4) 0.5262(3) 0.092(3) Uiso 0.529(11) 1 d D U P B 1 H126 H 0.823169 0.820485 0.553747 0.110 Uiso 0.529(11) 1 calc R U P B 1 C127 C 0.7996(3) 0.8045(4) 0.4745(3) 0.086(3) Uiso 0.529(11) 1 d D U P B 1 H127 H 0.829045 0.831332 0.466542 0.104 Uiso 0.529(11) 1 calc R U P B 1 C128 C 0.7601(4) 0.7718(4) 0.4343(3) 0.079(3) Uiso 0.529(11) 1 d D U P B 1 H128 H 0.762419 0.776256 0.398686 0.095 Uiso 0.529(11) 1 calc R U P B 1 C129 C 0.7171(4) 0.7325(5) 0.4459(3) 0.088(3) Uiso 0.529(11) 1 d D U P B 1 H129 H 0.690012 0.710050 0.418346 0.106 Uiso 0.529(11) 1 calc R U P B 1 C130 C 0.7138(3) 0.7260(4) 0.4982(3) 0.094(3) Uiso 0.529(11) 1 d D U P B 1 H130 H 0.684550 0.699183 0.506393 0.112 Uiso 0.529(11) 1 calc R U P B 1 C131 C 0.2511(3) 0.7063(5) 0.0263(4) 0.125(3) Uiso 0.554(11) 1 d D U P C 1 C132 C 0.2318(4) 0.6915(5) -0.0267(4) 0.110(3) Uiso 0.554(11) 1 d D U P C 1 H132 H 0.223553 0.645935 -0.037449 0.132 Uiso 0.554(11) 1 calc R U P C 1 C133 C 0.2242(4) 0.7423(5) -0.0648(3) 0.104(3) Uiso 0.554(11) 1 d D U P C 1 H133 H 0.210875 0.731880 -0.101393 0.125 Uiso 0.554(11) 1 calc R U P C 1 C134 C 0.2367(4) 0.8090(5) -0.0481(4) 0.115(3) Uiso 0.554(11) 1 d D U P C 1 H134 H 0.231836 0.844446 -0.073355 0.137 Uiso 0.554(11) 1 calc R U P C 1 C135 C 0.2558(5) 0.8234(5) 0.0048(4) 0.116(3) Uiso 0.554(11) 1 d D U P C 1 H135 H 0.264083 0.868900 0.015722 0.140 Uiso 0.554(11) 1 calc R U P C 1 C136 C 0.2634(4) 0.7722(5) 0.0432(4) 0.116(3) Uiso 0.554(11) 1 d D U P C 1 H136 H 0.276702 0.782488 0.079737 0.139 Uiso 0.554(11) 1 calc R U P C 1 F205 F 0.8283(8) 0.6979(10) 0.1870(8) 0.138(6) Uiso 0.25 1 d D U P H 2 F206 F 0.8134(7) 0.8244(9) 0.5738(6) 0.234(8) Uiso 0.471(11) 1 d D U P B 2 F207 F 0.2775(6) 0.8658(7) 0.0411(6) 0.196(6) Uiso 0.446(11) 1 d D U P C 2 C219 C 0.7918(8) 0.7085(7) 0.2158(8) 0.159(8) Uiso 0.25 1 d D U P H 2 C220 C 0.7350(8) 0.7224(9) 0.1910(9) 0.162(8) Uiso 0.25 1 d D U P H 2 H220 H 0.722567 0.724216 0.153472 0.195 Uiso 0.25 1 calc R U P H 2 C221 C 0.6963(9) 0.7337(11) 0.2215(13) 0.161(9) Uiso 0.25 1 d D U P H 2 H221 H 0.657215 0.743284 0.204913 0.193 Uiso 0.25 1 calc R U P H 2 C222 C 0.7150(13) 0.7310(12) 0.2762(13) 0.157(9) Uiso 0.25 1 d D U P H 2 H222 H 0.688486 0.738710 0.296934 0.189 Uiso 0.25 1 calc R U P H 2 C223 C 0.7719(14) 0.7170(16) 0.3010(9) 0.157(9) Uiso 0.25 1 d D U P H 2 H223 H 0.784377 0.715173 0.338498 0.188 Uiso 0.25 1 calc R U P H 2 C224 C 0.8107(10) 0.7057(13) 0.2704(8) 0.159(8) Uiso 0.25 1 d D U P H 2 H224 H 0.849762 0.696119 0.286871 0.191 Uiso 0.25 1 calc R U P H 2 C225 C 0.7848(5) 0.7886(8) 0.5316(6) 0.198(7) Uiso 0.471(11) 1 d D U P B 2 C226 C 0.7882(7) 0.8119(9) 0.4822(6) 0.196(7) Uiso 0.471(11) 1 d D U P B 2 H226 H 0.810046 0.851264 0.479824 0.235 Uiso 0.471(11) 1 calc R U P B 2 C227 C 0.7601(8) 0.7782(12) 0.4366(6) 0.194(7) Uiso 0.471(11) 1 d D U P B 2 H227 H 0.762715 0.794414 0.403103 0.232 Uiso 0.471(11) 1 calc R U P B 2 C228 C 0.7280(7) 0.7204(11) 0.4396(8) 0.197(7) Uiso 0.471(11) 1 d D U P B 2 H228 H 0.708633 0.697172 0.408328 0.236 Uiso 0.471(11) 1 calc R U P B 2 C229 C 0.7245(8) 0.6971(9) 0.4889(9) 0.199(7) Uiso 0.471(11) 1 d D U P B 2 H229 H 0.702754 0.657683 0.491355 0.239 Uiso 0.471(11) 1 calc R U P B 2 C230 C 0.7527(7) 0.7310(10) 0.5346(7) 0.197(7) Uiso 0.471(11) 1 d D U P B 2 H230 H 0.750112 0.714844 0.568085 0.236 Uiso 0.471(11) 1 calc R U P B 2 C231 C 0.2680(4) 0.8017(7) 0.0252(5) 0.148(4) Uiso 0.446(11) 1 d D U P C 2 C232 C 0.2805(5) 0.7500(7) 0.0621(5) 0.142(4) Uiso 0.446(11) 1 d D U P C 2 H232 H 0.295682 0.760100 0.098559 0.170 Uiso 0.446(11) 1 calc R U P C 2 C233 C 0.2706(6) 0.6831(7) 0.0457(6) 0.151(4) Uiso 0.446(11) 1 d D U P C 2 H233 H 0.279143 0.647625 0.070953 0.181 Uiso 0.446(11) 1 calc R U P C 2 C234 C 0.2482(6) 0.6680(7) -0.0081(7) 0.144(4) Uiso 0.446(11) 1 d D U P C 2 H234 H 0.241410 0.622405 -0.019548 0.173 Uiso 0.446(11) 1 calc R U P C 2 C235 C 0.2360(7) 0.7209(9) -0.0443(5) 0.142(4) Uiso 0.446(11) 1 d D U P C 2 H235 H 0.220721 0.711335 -0.080785 0.171 Uiso 0.446(11) 1 calc R U P C 2 C236 C 0.2458(6) 0.7872(8) -0.0279(5) 0.145(4) Uiso 0.446(11) 1 d D U P C 2 H236 H 0.237271 0.822802 -0.053045 0.174 Uiso 0.446(11) 1 calc R U P C 2 C15A C 0.0990(3) 1.0209(5) 0.0809(4) 0.084(2) Uani 0.515(9) 1 d D U P D 2 H15D H 0.081222 1.044421 0.105626 0.125 Uiso 0.515(9) 1 calc R U P D 2 H15E H 0.072884 0.985819 0.062093 0.125 Uiso 0.515(9) 1 calc R U P D 2 H15F H 0.106931 1.053330 0.055306 0.125 Uiso 0.515(9) 1 calc R U P D 2 C16A C 0.2021(4) 1.0423(5) 0.1259(4) 0.082(2) Uani 0.515(9) 1 d D U P D 2 H16D H 0.203881 1.067114 0.093950 0.123 Uiso 0.515(9) 1 calc R U P D 2 H16E H 0.239209 1.020861 0.141413 0.123 Uiso 0.515(9) 1 calc R U P D 2 H16F H 0.192927 1.073764 0.151604 0.123 Uiso 0.515(9) 1 calc R U P D 2 C17A C 0.1732(5) 0.9350(4) 0.0760(3) 0.072(2) Uani 0.515(9) 1 d D U P D 2 H17D H 0.186165 0.957868 0.047828 0.108 Uiso 0.515(9) 1 calc R U P D 2 H17E H 0.140203 0.906114 0.060177 0.108 Uiso 0.515(9) 1 calc R U P D 2 H17F H 0.204392 0.907242 0.097039 0.108 Uiso 0.515(9) 1 calc R U P D 2 C21A C 0.1109(6) 0.9402(5) 0.5224(4) 0.050(2) Uani 0.380(14) 1 d D U P E 2 H21D H 0.119247 0.964151 0.556313 0.076 Uiso 0.380(14) 1 calc R U P E 2 H21E H 0.139372 0.904409 0.523844 0.076 Uiso 0.380(14) 1 calc R U P E 2 H21F H 0.072484 0.920090 0.515311 0.076 Uiso 0.380(14) 1 calc R U P E 2 C22A C 0.0602(5) 1.0359(7) 0.4670(5) 0.065(3) Uani 0.380(14) 1 d D U P E 2 H22D H 0.025639 1.008407 0.463535 0.097 Uiso 0.380(14) 1 calc R U P E 2 H22E H 0.057528 1.060869 0.434091 0.097 Uiso 0.380(14) 1 calc R U P E 2 H22F H 0.063680 1.068003 0.496280 0.097 Uiso 0.380(14) 1 calc R U P E 2 C23A C 0.1669(5) 1.0352(7) 0.4984(5) 0.071(3) Uani 0.380(14) 1 d D U P E 2 H23D H 0.163927 1.074982 0.475455 0.106 Uiso 0.380(14) 1 calc R U P E 2 H23E H 0.201468 1.009545 0.497638 0.106 Uiso 0.380(14) 1 calc R U P E 2 H23F H 0.169215 1.049812 0.534699 0.106 Uiso 0.380(14) 1 calc R U P E 2 C74A C 0.3371(4) 0.3959(5) 0.0080(4) 0.092(3) Uani 0.481(6) 1 d D U P F 2 H74D H 0.341534 0.371391 -0.023284 0.138 Uiso 0.481(6) 1 calc R U P F 2 H74E H 0.300664 0.420699 -0.000815 0.138 Uiso 0.481(6) 1 calc R U P F 2 H74F H 0.337233 0.363689 0.036531 0.138 Uiso 0.481(6) 1 calc R U P F 2 C75A C 0.4439(3) 0.4106(6) 0.0305(4) 0.092(3) Uani 0.481(6) 1 d D U P F 2 H75D H 0.447898 0.372402 0.055137 0.139 Uiso 0.481(6) 1 calc R U P F 2 H75E H 0.474938 0.443024 0.043800 0.139 Uiso 0.481(6) 1 calc R U P F 2 H75F H 0.445783 0.394080 -0.004320 0.139 Uiso 0.481(6) 1 calc R U P F 2 C76A C 0.3803(5) 0.5010(5) -0.0178(4) 0.102(3) Uani 0.481(6) 1 d D U P F 2 H76D H 0.378787 0.479486 -0.051950 0.153 Uiso 0.481(6) 1 calc R U P F 2 H76E H 0.413397 0.531445 -0.008425 0.153 Uiso 0.481(6) 1 calc R U P F 2 H76F H 0.344983 0.526865 -0.020465 0.153 Uiso 0.481(6) 1 calc R U P F 2 C80A C 0.3987(6) 0.4067(11) 0.4146(7) 0.091(3) Uani 0.329(13) 1 d D U P G 2 H80D H 0.391743 0.373933 0.440442 0.136 Uiso 0.329(13) 1 calc R U P G 2 H80E H 0.427612 0.439497 0.432575 0.136 Uiso 0.329(13) 1 calc R U P G 2 H80F H 0.412518 0.382905 0.387371 0.136 Uiso 0.329(13) 1 calc R U P G 2 C81A C 0.3301(9) 0.4954(6) 0.4285(6) 0.082(3) Uani 0.329(13) 1 d D U P G 2 H81D H 0.305529 0.531474 0.409244 0.122 Uiso 0.329(13) 1 calc R U P G 2 H81E H 0.366306 0.514885 0.449149 0.122 Uiso 0.329(13) 1 calc R U P G 2 H81F H 0.310600 0.472710 0.452294 0.122 Uiso 0.329(13) 1 calc R U P G 2 C82A C 0.2909(7) 0.3971(10) 0.3700(8) 0.093(4) Uani 0.329(13) 1 d D U P G 2 H82D H 0.300980 0.359913 0.349301 0.140 Uiso 0.329(13) 1 calc R U P G 2 H82E H 0.258783 0.422752 0.347946 0.140 Uiso 0.329(13) 1 calc R U P G 2 H82F H 0.279742 0.378758 0.400753 0.140 Uiso 0.329(13) 1 calc R U P G 2 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 Mg1 0.0477(6) 0.0370(5) 0.0485(6) -0.0047(4) 0.0188(4) -0.0020(4) F1 0.0542(12) 0.0535(12) 0.0730(14) -0.0072(10) 0.0174(10) -0.0057(10) O1 0.0502(12) 0.0331(10) 0.0468(11) -0.0022(9) 0.0211(9) -0.0036(9) N1 0.0465(14) 0.0412(14) 0.0514(14) -0.0050(12) 0.0204(12) -0.0024(12) C1 0.0486(17) 0.0380(15) 0.0435(15) -0.0045(12) 0.0181(13) 0.0022(13) Mg2 0.0474(6) 0.0390(5) 0.0477(6) -0.0063(4) 0.0136(4) -0.0002(4) F2 0.0521(12) 0.0414(11) 0.0841(15) 0.0039(10) 0.0223(11) 0.0041(9) O2 0.0521(12) 0.0357(11) 0.0472(11) -0.0032(9) 0.0190(10) -0.0019(9) N2 0.0527(15) 0.0396(14) 0.0473(14) -0.0025(11) 0.0183(12) 0.0017(12) C2 0.0473(16) 0.0346(15) 0.0491(16) -0.0019(12) 0.0171(13) -0.0005(13) F3 0.0544(12) 0.0568(13) 0.0723(14) -0.0129(11) 0.0106(10) -0.0031(10) N3 0.0565(17) 0.0568(18) 0.0465(14) -0.0041(13) 0.0114(13) 0.0035(14) C3 0.0531(18) 0.0447(17) 0.0481(16) -0.0010(14) 0.0238(14) -0.0024(14) F4 0.0496(12) 0.0419(11) 0.1008(18) 0.0017(11) 0.0201(11) 0.0034(9) N4 0.0445(14) 0.0436(14) 0.0461(13) -0.0069(11) 0.0144(11) -0.0045(12) C4 0.060(2) 0.0382(16) 0.0460(16) -0.0028(13) 0.0173(14) -0.0003(14) C5 0.0560(19) 0.0394(16) 0.0503(17) -0.0031(13) 0.0174(14) -0.0067(14) C6 0.0509(17) 0.0371(15) 0.0485(16) 0.0000(13) 0.0174(13) -0.0010(13) C7 0.0521(18) 0.0486(19) 0.0532(18) -0.0032(15) 0.0214(15) -0.0111(15) C8 0.0505(17) 0.0365(15) 0.0546(17) -0.0002(13) 0.0244(14) 0.0004(13) C9 0.0571(19) 0.0383(16) 0.0549(18) 0.0024(14) 0.0246(15) 0.0009(14) C10 0.060(2) 0.0403(17) 0.0568(19) 0.0029(14) 0.0265(16) 0.0067(15) C11 0.060(2) 0.0430(17) 0.0448(16) 0.0005(13) 0.0184(14) 0.0068(15) C12 0.0492(17) 0.0369(15) 0.0516(17) -0.0036(13) 0.0191(14) 0.0038(13) C13 0.0518(17) 0.0351(14) 0.0461(15) 0.0011(12) 0.0233(13) 0.0028(13) C14 0.087(3) 0.055(2) 0.0581(19) 0.0114(17) 0.0326(18) 0.0042(19) C15 0.101(5) 0.067(4) 0.071(4) 0.025(4) 0.033(4) 0.013(4) C16 0.094(5) 0.079(5) 0.073(4) 0.022(4) 0.038(4) -0.006(4) C17 0.109(6) 0.077(5) 0.069(4) 0.011(4) 0.037(4) -0.008(5) C18 0.0458(19) 0.080(3) 0.064(2) -0.004(2) 0.0188(16) -0.0030(19) C19 0.087(3) 0.057(2) 0.063(2) -0.0080(18) 0.036(2) -0.031(2) C20 0.083(2) 0.0447(17) 0.0488(16) -0.0074(14) 0.0269(16) -0.0065(17) C21 0.120(6) 0.063(4) 0.062(4) -0.007(3) 0.025(5) -0.008(5) C22 0.083(5) 0.048(4) 0.064(3) -0.009(3) 0.022(4) 0.000(3) C23 0.092(5) 0.076(5) 0.065(4) -0.015(4) 0.008(3) 0.011(4) C24 0.0490(17) 0.0433(17) 0.0494(16) -0.0047(14) 0.0196(14) -0.0044(14) C25 0.0524(18) 0.0479(18) 0.0488(16) -0.0058(14) 0.0183(14) -0.0069(15) C26 0.063(2) 0.059(2) 0.0539(19) 0.0027(17) 0.0212(16) -0.0096(18) C27 0.056(2) 0.088(3) 0.062(2) 0.002(2) 0.0258(18) -0.018(2) C28 0.0478(19) 0.079(3) 0.069(2) 0.001(2) 0.0232(17) 0.0031(19) C29 0.0495(19) 0.060(2) 0.0590(19) 0.0013(17) 0.0213(15) 0.0031(16) C30 0.064(2) 0.069(3) 0.083(3) 0.013(2) 0.032(2) 0.021(2) C31 0.110(4) 0.073(3) 0.081(3) 0.011(3) 0.009(3) 0.030(3) C32 0.116(5) 0.067(3) 0.113(5) -0.002(3) 0.025(4) 0.019(3) C33 0.060(2) 0.051(2) 0.058(2) 0.0052(16) 0.0212(16) 0.0032(17) C34 0.078(3) 0.056(2) 0.076(3) 0.003(2) 0.018(2) 0.011(2) C35 0.061(2) 0.067(3) 0.063(2) -0.0007(19) 0.0110(18) 0.0000(19) C36 0.0544(19) 0.0410(16) 0.0489(17) -0.0016(13) 0.0170(14) 0.0001(14) C37 0.062(2) 0.058(2) 0.057(2) -0.0028(17) 0.0135(17) 0.0101(18) C38 0.059(2) 0.068(3) 0.065(2) -0.002(2) 0.0079(18) 0.006(2) C39 0.066(2) 0.058(2) 0.0519(18) -0.0045(16) 0.0119(16) -0.0083(18) C40 0.067(2) 0.0461(18) 0.0519(18) -0.0041(15) 0.0215(16) 0.0003(16) C41 0.0539(19) 0.0438(17) 0.0491(17) -0.0010(14) 0.0181(14) 0.0024(15) C42 0.057(2) 0.056(2) 0.0487(17) -0.0081(15) 0.0148(15) 0.0103(17) C43 0.056(2) 0.077(3) 0.067(2) -0.007(2) 0.0249(18) 0.004(2) C44 0.080(3) 0.056(2) 0.062(2) -0.0003(18) 0.021(2) 0.017(2) C45 0.070(3) 0.086(3) 0.078(3) -0.019(3) 0.010(2) 0.027(3) C46 0.088(4) 0.117(5) 0.098(4) -0.006(4) 0.031(3) 0.033(4) C47 0.105(5) 0.056(3) 0.247(11) -0.026(5) 0.059(6) 0.014(3) C48 0.0456(18) 0.059(2) 0.061(2) -0.0085(17) 0.0162(15) -0.0121(16) C49 0.055(2) 0.075(3) 0.057(2) -0.0102(19) 0.0219(16) -0.0172(19) C50 0.064(2) 0.069(3) 0.074(3) 0.000(2) 0.023(2) -0.022(2) C51 0.071(3) 0.055(2) 0.091(3) -0.013(2) 0.026(2) -0.023(2) C52 0.074(3) 0.074(3) 0.070(2) -0.024(2) 0.027(2) -0.025(2) C53 0.062(2) 0.068(3) 0.060(2) -0.0083(19) 0.0208(17) -0.013(2) C54 0.0522(19) 0.0458(18) 0.0534(18) -0.0015(14) 0.0153(14) 0.0022(15) C55 0.072(3) 0.044(2) 0.075(3) -0.0035(18) 0.017(2) 0.0045(18) C56 0.099(4) 0.051(2) 0.079(3) -0.001(2) 0.019(3) 0.021(2) C57 0.073(3) 0.084(3) 0.080(3) 0.009(3) 0.013(2) 0.030(3) C58 0.057(2) 0.080(3) 0.097(4) 0.005(3) 0.010(2) 0.005(2) C59 0.058(2) 0.055(2) 0.085(3) 0.005(2) 0.011(2) 0.0006(18) C60 0.0524(18) 0.0392(16) 0.0534(17) 0.0054(14) 0.0219(14) 0.0083(14) C61 0.0528(19) 0.0480(18) 0.0529(18) 0.0037(15) 0.0157(15) 0.0133(15) C62 0.072(2) 0.060(2) 0.0529(19) 0.0114(17) 0.0206(17) 0.016(2) C63 0.070(2) 0.053(2) 0.067(2) 0.0131(18) 0.0254(19) 0.0140(19) C64 0.062(2) 0.0459(19) 0.079(3) 0.0108(18) 0.0333(19) 0.0047(17) C65 0.0531(19) 0.0416(17) 0.065(2) 0.0017(15) 0.0230(16) 0.0035(15) C66 0.056(2) 0.0474(19) 0.066(2) -0.0097(16) 0.0251(17) -0.0098(16) C67 0.0507(18) 0.0461(18) 0.0600(19) -0.0073(15) 0.0199(15) -0.0050(15) C68 0.0522(19) 0.052(2) 0.068(2) -0.0183(17) 0.0201(17) -0.0128(16) C69 0.056(2) 0.059(2) 0.060(2) -0.0172(17) 0.0210(16) -0.0084(17) C70 0.0523(19) 0.061(2) 0.0565(19) -0.0105(17) 0.0249(16) -0.0111(17) C71 0.0464(17) 0.0436(17) 0.0518(17) -0.0069(14) 0.0152(14) -0.0032(14) C72 0.0496(17) 0.0413(16) 0.0445(15) -0.0060(13) 0.0156(13) 0.0005(14) C73 0.074(2) 0.092(3) 0.070(2) -0.037(2) 0.032(2) -0.023(2) C74 0.087(5) 0.124(6) 0.070(4) -0.038(4) 0.027(4) -0.013(5) C75 0.116(5) 0.098(5) 0.087(5) -0.038(4) 0.032(4) -0.012(5) C76 0.087(4) 0.109(5) 0.076(4) -0.047(4) 0.040(4) -0.022(4) C77 0.0482(19) 0.081(3) 0.061(2) -0.005(2) 0.0189(16) -0.0024(19) C78 0.081(3) 0.065(3) 0.084(3) -0.014(2) 0.038(2) -0.031(2) C79 0.103(3) 0.070(3) 0.077(3) 0.025(2) 0.036(2) 0.008(2) C80 0.129(6) 0.087(4) 0.072(4) 0.014(4) 0.039(4) -0.007(5) C81 0.099(5) 0.086(5) 0.091(5) 0.035(4) 0.043(4) 0.001(4) C82 0.106(5) 0.064(4) 0.082(4) 0.032(4) 0.023(4) 0.007(4) C83 0.058(2) 0.059(2) 0.0493(18) -0.0032(16) 0.0116(15) 0.0041(17) C84 0.084(3) 0.087(3) 0.057(2) -0.006(2) 0.003(2) 0.030(3) C85 0.074(3) 0.123(5) 0.069(3) -0.012(3) -0.002(2) 0.034(3) C86 0.074(3) 0.101(4) 0.055(2) -0.020(2) 0.005(2) 0.005(3) C87 0.082(3) 0.081(3) 0.057(2) -0.020(2) 0.018(2) 0.013(2) C88 0.063(2) 0.076(3) 0.0528(19) -0.0107(19) 0.0166(17) 0.012(2) C89 0.076(3) 0.125(5) 0.072(3) -0.044(3) 0.002(2) 0.037(3) C90 0.094(4) 0.127(6) 0.095(4) -0.014(4) 0.015(3) 0.050(4) C91 0.062(3) 0.136(6) 0.129(5) -0.055(5) 0.026(3) 0.000(3) C92 0.105(4) 0.115(5) 0.079(3) -0.018(3) -0.006(3) 0.053(4) C93 0.138(7) 0.070(4) 0.248(12) -0.021(6) 0.050(8) 0.032(5) C94 0.141(7) 0.144(8) 0.179(9) -0.027(7) 0.082(7) 0.051(6) C95 0.0474(17) 0.0456(17) 0.0496(16) -0.0104(14) 0.0165(13) -0.0076(14) C96 0.057(2) 0.057(2) 0.0513(18) -0.0054(16) 0.0194(15) -0.0035(17) C97 0.070(2) 0.058(2) 0.0559(19) -0.0059(17) 0.0278(18) -0.0120(19) C98 0.065(2) 0.074(3) 0.068(2) -0.019(2) 0.037(2) -0.025(2) C99 0.049(2) 0.082(3) 0.073(2) -0.012(2) 0.0233(18) -0.004(2) C100 0.052(2) 0.062(2) 0.066(2) -0.0084(18) 0.0228(17) 0.0010(17) C101 0.061(2) 0.079(3) 0.092(3) 0.013(3) 0.028(2) 0.017(2) C102 0.189(9) 0.058(3) 0.138(7) 0.018(4) -0.020(6) -0.009(4) C103 0.101(5) 0.086(4) 0.125(5) 0.010(4) -0.012(4) 0.018(4) C104 0.063(2) 0.075(3) 0.060(2) 0.018(2) 0.0187(18) 0.005(2) C105 0.075(3) 0.111(4) 0.068(3) 0.015(3) 0.011(2) -0.002(3) C106 0.084(4) 0.079(4) 0.116(5) 0.019(3) 0.027(3) 0.017(3) C107 0.0468(19) 0.062(2) 0.077(3) -0.020(2) 0.0184(17) -0.0153(17) C108 0.059(2) 0.081(3) 0.075(3) -0.008(2) 0.027(2) -0.021(2) C109 0.069(3) 0.081(3) 0.093(3) 0.002(3) 0.026(2) -0.022(3) C110 0.079(3) 0.066(3) 0.117(4) -0.010(3) 0.024(3) -0.027(3) C111 0.089(4) 0.078(3) 0.096(4) -0.037(3) 0.026(3) -0.017(3) C112 0.067(3) 0.081(3) 0.071(3) -0.022(2) 0.019(2) -0.014(2) C113 0.0494(18) 0.0478(19) 0.0592(19) -0.0066(15) 0.0098(15) 0.0060(15) C114 0.055(2) 0.051(2) 0.073(2) -0.0051(18) 0.0141(18) -0.0021(17) C115 0.055(2) 0.076(3) 0.072(3) -0.008(2) 0.0137(19) 0.007(2) C116 0.065(3) 0.083(3) 0.083(3) -0.003(3) 0.015(2) 0.027(3) C117 0.098(4) 0.055(3) 0.096(4) -0.002(2) 0.016(3) 0.025(3) C118 0.074(3) 0.048(2) 0.085(3) -0.002(2) 0.018(2) 0.000(2) C15A 0.106(5) 0.076(5) 0.075(4) 0.024(4) 0.035(4) 0.013(4) C16A 0.111(5) 0.074(5) 0.070(4) 0.018(4) 0.040(4) -0.011(4) C17A 0.101(5) 0.068(4) 0.059(4) 0.011(3) 0.042(4) 0.001(4) C21A 0.077(6) 0.040(4) 0.035(4) -0.003(3) 0.015(4) -0.004(5) C22A 0.104(6) 0.048(5) 0.047(4) -0.011(4) 0.028(5) 0.016(5) C23A 0.092(6) 0.066(6) 0.059(5) -0.026(5) 0.028(4) -0.029(5) C74A 0.094(5) 0.108(5) 0.083(5) -0.051(4) 0.038(4) -0.027(5) C75A 0.093(5) 0.106(5) 0.083(5) -0.047(4) 0.032(4) -0.012(5) C76A 0.106(5) 0.118(6) 0.081(5) -0.040(5) 0.023(4) -0.013(5) C80A 0.120(6) 0.077(6) 0.082(6) 0.025(5) 0.038(5) 0.008(5) C81A 0.112(7) 0.083(6) 0.064(6) 0.016(5) 0.048(6) 0.000(6) C82A 0.113(7) 0.079(7) 0.099(7) 0.026(6) 0.045(6) -0.002(6) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Mg1 N2 146.59(13) . . ? N1 Mg1 O1 78.99(11) . . ? N2 Mg1 O1 78.66(11) . . ? N1 Mg1 F2 100.98(12) . . ? N2 Mg1 F2 107.41(12) . . ? O1 Mg1 F2 100.92(10) . . ? N1 Mg1 F1 100.80(11) . . ? N2 Mg1 F1 98.72(12) . . ? O1 Mg1 F1 173.62(11) . . ? F2 Mg1 F1 85.40(10) . . ? C48 F1 Mg1 124.5(2) . . ? C1 O1 C13 116.2(2) . . ? C1 O1 Mg1 114.51(19) . . ? C13 O1 Mg1 114.8(2) . . ? C2 N1 C24 118.4(3) . . ? C2 N1 Mg1 115.1(2) . . ? C24 N1 Mg1 126.5(2) . . ? C6 C1 O1 120.2(3) . . ? C6 C1 C2 126.2(3) . . ? O1 C1 C2 113.5(3) . . ? N4 Mg2 N3 145.63(14) . . ? N4 Mg2 O2 79.76(11) . . ? N3 Mg2 O2 78.83(12) . . ? N4 Mg2 F4 103.53(13) . . ? N3 Mg2 F4 105.50(13) . . ? O2 Mg2 F4 96.99(10) . . ? N4 Mg2 F3 99.23(12) . . ? N3 Mg2 F3 100.06(13) . . ? O2 Mg2 F3 175.59(11) . . ? F4 Mg2 F3 87.42(11) . . ? C54 F2 Mg1 141.3(2) . . ? C60 O2 C72 116.5(3) . . ? C60 O2 Mg2 114.6(2) . . ? C72 O2 Mg2 113.7(2) . . ? C12 N2 C36 117.5(3) . . ? C12 N2 Mg1 115.6(2) . . ? C36 N2 Mg1 126.9(2) . . ? N1 C2 C1 117.1(3) . . ? N1 C2 C3 127.4(3) . . ? C1 C2 C3 115.5(3) . . ? C107 F3 Mg2 123.7(2) . . ? C61 N3 C83 118.6(3) . . ? C61 N3 Mg2 115.4(2) . . ? C83 N3 Mg2 126.0(3) . . ? C4 C3 C2 121.1(3) . . ? C113 F4 Mg2 143.5(2) . . ? C71 N4 C95 118.3(3) . . ? C71 N4 Mg2 114.7(2) . . ? C95 N4 Mg2 127.0(2) . . ? C5 C4 C3 119.8(3) . . ? C5 C4 C20 120.9(3) . . ? C3 C4 C20 119.3(3) . . ? C4 C5 C6 121.6(3) . . ? C1 C6 C5 115.7(3) . . ? C1 C6 C7 119.6(3) . . ? C5 C6 C7 124.7(3) . . ? C19 C7 C6 110.6(3) . . ? C19 C7 C18 110.0(4) . . ? C6 C7 C18 108.5(3) . . ? C19 C7 C8 110.8(3) . . ? C6 C7 C8 108.9(3) . . ? C18 C7 C8 108.0(3) . . ? C13 C8 C9 116.8(3) . . ? C13 C8 C7 118.6(3) . . ? C9 C8 C7 124.6(3) . . ? C10 C9 C8 120.9(3) . . ? C11 C10 C9 119.5(3) . . ? C11 C10 C14 118.9(3) . . ? C9 C10 C14 121.6(3) . . ? C10 C11 C12 121.9(3) . . ? N2 C12 C11 128.0(3) . . ? N2 C12 C13 117.2(3) . . ? C11 C12 C13 114.8(3) . . ? C8 C13 O1 121.0(3) . . ? C8 C13 C12 126.0(3) . . ? O1 C13 C12 112.9(3) . . ? C17 C14 C15 109.2(5) . . ? C16A C14 C17A 109.1(5) . . ? C16A C14 C15A 109.1(5) . . ? C17A C14 C15A 108.4(5) . . ? C17 C14 C10 113.0(5) . . ? C16A C14 C10 113.0(5) . . ? C15 C14 C10 107.4(4) . . ? C17A C14 C10 108.4(4) . . ? C15A C14 C10 108.6(5) . . ? C17 C14 C16 108.4(5) . . ? C15 C14 C16 108.1(5) . . ? C10 C14 C16 110.7(5) . . ? C21A C20 C22A 109.8(5) . . ? C22 C20 C23 110.2(4) . . ? C22 C20 C4 108.7(4) . . ? C21A C20 C4 111.4(5) . . ? C22A C20 C4 107.8(5) . . ? C23 C20 C4 110.0(4) . . ? C22 C20 C21 108.4(5) . . ? C23 C20 C21 108.1(4) . . ? C4 C20 C21 111.5(5) . . ? C21A C20 C23A 107.8(5) . . ? C22A C20 C23A 107.6(5) . . ? C4 C20 C23A 112.4(5) . . ? C29 C24 C25 119.4(3) . . ? C29 C24 N1 120.0(3) . . ? C25 C24 N1 120.4(3) . . ? C26 C25 C24 119.0(4) . . ? C26 C25 C33 119.0(4) . . ? C24 C25 C33 122.0(3) . . ? C27 C26 C25 121.5(4) . . ? C26 C27 C28 119.6(4) . . ? C27 C28 C29 121.0(4) . . ? C28 C29 C24 119.5(4) . . ? C28 C29 C30 119.6(4) . . ? C24 C29 C30 120.9(4) . . ? C29 C30 C31 111.7(4) . . ? C29 C30 C32 110.6(4) . . ? C31 C30 C32 110.0(4) . . ? C25 C33 C34 114.1(4) . . ? C25 C33 C35 109.6(3) . . ? C34 C33 C35 109.6(4) . . ? C37 C36 C41 119.8(3) . . ? C37 C36 N2 120.2(3) . . ? C41 C36 N2 119.8(3) . . ? C38 C37 C36 118.9(4) . . ? C38 C37 C45 119.5(4) . . ? C36 C37 C45 121.7(4) . . ? C39 C38 C37 121.2(4) . . ? C40 C39 C38 119.4(4) . . ? C39 C40 C41 121.9(4) . . ? C40 C41 C36 118.8(3) . . ? C40 C41 C42 119.0(3) . . ? C36 C41 C42 122.2(3) . . ? C44 C42 C41 112.0(4) . . ? C44 C42 C43 109.5(3) . . ? C41 C42 C43 111.2(3) . . ? C47 C45 C37 110.3(5) . . ? C47 C45 C46 109.8(5) . . ? C37 C45 C46 113.4(5) . . ? C53 C48 C49 125.2(4) . . ? C53 C48 F1 117.5(4) . . ? C49 C48 F1 117.2(4) . . ? C48 C49 C50 117.0(4) . . ? C49 C50 C51 120.6(4) . . ? C52 C51 C50 120.1(5) . . ? C51 C52 C53 120.8(4) . . ? C48 C53 C52 116.2(4) . . ? C59 C54 C55 124.1(4) . . ? C59 C54 F2 119.1(4) . . ? C55 C54 F2 116.8(4) . . ? C54 C55 C56 116.9(5) . . ? C57 C56 C55 120.5(5) . . ? C58 C57 C56 120.6(5) . . ? C57 C58 C59 121.1(5) . . ? C54 C59 C58 116.8(4) . . ? C65 C60 O2 120.5(3) . . ? C65 C60 C61 126.3(3) . . ? O2 C60 C61 113.1(3) . . ? N3 C61 C62 128.3(4) . . ? N3 C61 C60 117.2(3) . . ? C62 C61 C60 114.5(4) . . ? C63 C62 C61 122.4(4) . . ? C62 C63 C64 119.7(4) . . ? C62 C63 C79 119.9(4) . . ? C64 C63 C79 120.3(4) . . ? C63 C64 C65 121.2(4) . . ? C60 C65 C64 115.8(4) . . ? C60 C65 C66 118.3(3) . . ? C64 C65 C66 125.8(4) . . ? C78 C66 C67 111.0(3) . . ? C78 C66 C65 111.2(4) . . ? C67 C66 C65 108.7(3) . . ? C78 C66 C77 109.5(4) . . ? C67 C66 C77 108.5(3) . . ? C65 C66 C77 107.8(3) . . ? C72 C67 C68 116.1(3) . . ? C72 C67 C66 118.9(3) . . ? C68 C67 C66 125.0(3) . . ? C69 C68 C67 121.4(3) . . ? C68 C69 C70 119.9(3) . . ? C68 C69 C73 120.8(4) . . ? C70 C69 C73 119.2(4) . . ? C69 C70 C71 121.2(3) . . ? N4 C71 C72 117.1(3) . . ? N4 C71 C70 127.6(3) . . ? C72 C71 C70 115.3(3) . . ? C67 C72 C71 126.0(3) . . ? C67 C72 O2 119.7(3) . . ? C71 C72 O2 114.1(3) . . ? C74A C73 C75A 111.1(5) . . ? C76 C73 C74 111.2(5) . . ? C76 C73 C69 115.2(4) . . ? C74A C73 C69 114.2(5) . . ? C75A C73 C69 110.4(5) . . ? C74 C73 C69 109.9(5) . . ? C74A C73 C76A 108.1(5) . . ? C75A C73 C76A 106.5(5) . . ? C69 C73 C76A 106.0(5) . . ? C76 C73 C75 107.4(5) . . ? C74 C73 C75 105.7(5) . . ? C69 C73 C75 106.8(5) . . ? C82A C79 C80A 114.0(11) . . ? C82A C79 C81A 109.4(6) . . ? C80A C79 C81A 108.7(6) . . ? C82 C79 C80 108.5(5) . . ? C82 C79 C81 108.2(5) . . ? C80 C79 C81 108.3(5) . . ? C82A C79 C63 110.0(9) . . ? C80A C79 C63 105.8(7) . . ? C82 C79 C63 108.1(4) . . ? C81A C79 C63 108.7(7) . . ? C80 C79 C63 112.6(5) . . ? C81 C79 C63 111.0(5) . . ? C88 C83 C84 118.8(4) . . ? C88 C83 N3 121.1(4) . . ? C84 C83 N3 119.8(4) . . ? C85 C84 C83 119.1(5) . . ? C85 C84 C92 119.6(5) . . ? C83 C84 C92 121.3(4) . . ? C86 C85 C84 121.2(5) . . ? C85 C86 C87 120.2(4) . . ? C86 C87 C88 120.8(4) . . ? C87 C88 C83 119.9(4) . . ? C87 C88 C89 120.0(4) . . ? C83 C88 C89 119.9(4) . . ? C90 C89 C88 111.0(6) . . ? C90 C89 C91 110.4(5) . . ? C88 C89 C91 111.1(5) . . ? C93 C92 C84 109.9(6) . . ? C93 C92 C94 107.2(7) . . ? C84 C92 C94 111.9(6) . . ? C100 C95 C96 119.3(3) . . ? C100 C95 N4 120.2(3) . . ? C96 C95 N4 120.3(3) . . ? C97 C96 C95 119.2(4) . . ? C97 C96 C104 119.0(4) . . ? C95 C96 C104 121.8(3) . . ? C98 C97 C96 121.6(4) . . ? C97 C98 C99 119.4(4) . . ? C98 C99 C100 121.5(4) . . ? C99 C100 C95 119.0(4) . . ? C99 C100 C101 119.7(4) . . ? C95 C100 C101 121.3(4) . . ? C100 C101 C102 111.0(5) . . ? C100 C101 C103 113.7(5) . . ? C102 C101 C103 109.5(6) . . ? C96 C104 C106 112.8(4) . . ? C96 C104 C105 110.1(4) . . ? C106 C104 C105 111.8(5) . . ? C112 C107 C108 123.8(5) . . ? C112 C107 F3 117.8(5) . . ? C108 C107 F3 118.3(4) . . ? C107 C108 C109 118.4(5) . . ? C108 C109 C110 119.6(5) . . ? C109 C110 C111 120.4(6) . . ? C110 C111 C112 120.6(5) . . ? C107 C112 C111 117.3(5) . . ? C118 C113 C114 125.0(4) . . ? C118 C113 F4 116.4(4) . . ? C114 C113 F4 118.6(4) . . ? C113 C114 C115 117.0(4) . . ? C116 C115 C114 120.6(5) . . ? C117 C116 C115 120.6(4) . . ? C116 C117 C118 121.4(5) . . ? C113 C118 C117 115.4(5) . . ? F5 C119 C124 121.7(6) . . ? F5 C119 C120 117.0(5) . . ? C124 C119 C120 121.3(5) . . ? C119 C120 C121 118.9(5) . . ? C122 C121 C120 120.4(5) . . ? C121 C122 C123 120.1(5) . . ? C122 C123 C124 119.9(5) . . ? C119 C124 C123 119.4(5) . . ? F6 C125 C130 120.2(8) . . ? F6 C125 C126 119.5(7) . . ? C130 C125 C126 120.4(5) . . ? C127 C126 C125 120.3(5) . . ? C126 C127 C128 119.8(5) . . ? C127 C128 C129 120.1(5) . . ? C128 C129 C130 119.9(5) . . ? C125 C130 C129 119.6(5) . . ? F7 C131 C132 119.6(8) . . ? F7 C131 C136 119.8(9) . . ? C132 C131 C136 120.7(5) . . ? C131 C132 C133 121.1(6) . . ? C132 C133 C134 118.5(5) . . ? C135 C134 C133 120.1(6) . . ? C134 C135 C136 121.3(6) . . ? C131 C136 C135 118.3(5) . . ? F205 C219 C224 119.5(12) . . ? F205 C219 C220 119.5(10) . . ? C224 C219 C220 121.0(6) . . ? C219 C220 C221 119.4(6) . . ? C222 C221 C220 119.7(6) . . ? C221 C222 C223 120.8(6) . . ? C222 C223 C224 119.4(6) . . ? C219 C224 C223 119.6(6) . . ? F206 C225 C230 124.2(11) . . ? F206 C225 C226 116.6(9) . . ? C230 C225 C226 119.3(6) . . ? C227 C226 C225 120.4(6) . . ? C226 C227 C228 120.3(6) . . ? C229 C228 C227 119.3(6) . . ? C230 C229 C228 120.3(6) . . ? C229 C230 C225 120.4(6) . . ? F207 C231 C236 120.1(10) . . ? F207 C231 C232 119.6(9) . . ? C236 C231 C232 120.3(6) . . ? C231 C232 C233 119.7(6) . . ? C232 C233 C234 120.3(6) . . ? C235 C234 C233 118.7(6) . . ? C236 C235 C234 120.9(6) . . ? C235 C236 C231 120.0(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 N1 2.014(3) . ? Mg1 N2 2.016(3) . ? Mg1 O1 2.064(3) . ? Mg1 F2 2.079(2) . ? Mg1 F1 2.100(3) . ? F1 C48 1.394(5) . ? O1 C1 1.402(4) . ? O1 C13 1.404(4) . ? N1 C2 1.386(4) . ? N1 C24 1.426(4) . ? C1 C6 1.370(5) . ? C1 C2 1.402(5) . ? Mg2 N4 2.004(3) . ? Mg2 N3 2.013(3) . ? Mg2 O2 2.053(3) . ? Mg2 F4 2.074(3) . ? Mg2 F3 2.084(3) . ? F2 C54 1.376(4) . ? O2 C60 1.400(4) . ? O2 C72 1.403(4) . ? N2 C12 1.370(5) . ? N2 C36 1.431(4) . ? C2 C3 1.407(5) . ? F3 C107 1.403(5) . ? N3 C61 1.364(5) . ? N3 C83 1.435(5) . ? C3 C4 1.399(5) . ? F4 C113 1.385(4) . ? N4 C71 1.383(4) . ? N4 C95 1.422(4) . ? C4 C5 1.390(5) . ? C4 C20 1.536(5) . ? F5 C119 1.334(6) . ? C5 C6 1.412(5) . ? F6 C125 1.308(7) . ? C6 C7 1.532(5) . ? F7 C131 1.334(7) . ? C7 C19 1.525(5) . ? C7 C18 1.543(6) . ? C7 C8 1.545(5) . ? C8 C13 1.365(5) . ? C8 C9 1.406(5) . ? C9 C10 1.401(5) . ? C10 C11 1.398(5) . ? C10 C14 1.545(5) . ? C11 C12 1.409(5) . ? C12 C13 1.411(5) . ? C14 C17 1.528(6) . ? C14 C16A 1.529(6) . ? C14 C15 1.533(6) . ? C14 C17A 1.535(6) . ? C14 C15A 1.537(6) . ? C14 C16 1.546(6) . ? C20 C22 1.513(6) . ? C20 C21A 1.524(6) . ? C20 C22A 1.535(6) . ? C20 C23 1.536(6) . ? C20 C21 1.549(6) . ? C20 C23A 1.553(6) . ? C24 C29 1.407(5) . ? C24 C25 1.409(5) . ? C25 C26 1.401(5) . ? C25 C33 1.511(5) . ? C26 C27 1.375(6) . ? C27 C28 1.383(7) . ? C28 C29 1.396(6) . ? C29 C30 1.513(6) . ? C30 C31 1.529(8) . ? C30 C32 1.550(8) . ? C33 C34 1.527(6) . ? C33 C35 1.529(6) . ? C36 C37 1.405(6) . ? C36 C41 1.411(5) . ? C37 C38 1.391(6) . ? C37 C45 1.511(6) . ? C38 C39 1.387(6) . ? C39 C40 1.363(6) . ? C40 C41 1.386(5) . ? C41 C42 1.522(5) . ? C42 C44 1.516(6) . ? C42 C43 1.529(5) . ? C45 C47 1.499(10) . ? C45 C46 1.521(8) . ? C48 C53 1.363(6) . ? C48 C49 1.380(6) . ? C49 C50 1.385(7) . ? C50 C51 1.386(7) . ? C51 C52 1.381(7) . ? C52 C53 1.409(7) . ? C54 C59 1.364(6) . ? C54 C55 1.365(6) . ? C55 C56 1.380(7) . ? C56 C57 1.365(8) . ? C57 C58 1.348(8) . ? C58 C59 1.378(7) . ? C60 C65 1.373(5) . ? C60 C61 1.408(5) . ? C61 C62 1.405(5) . ? C62 C63 1.382(7) . ? C63 C64 1.393(7) . ? C63 C79 1.552(6) . ? C64 C65 1.410(5) . ? C65 C66 1.537(6) . ? C66 C78 1.531(5) . ? C66 C67 1.532(5) . ? C66 C77 1.553(6) . ? C67 C72 1.379(5) . ? C67 C68 1.397(5) . ? C68 C69 1.388(6) . ? C69 C70 1.400(5) . ? C69 C73 1.538(5) . ? C70 C71 1.405(5) . ? C71 C72 1.397(5) . ? C73 C76 1.504(6) . ? C73 C74A 1.511(6) . ? C73 C75A 1.527(6) . ? C73 C74 1.534(6) . ? C73 C76A 1.569(6) . ? C73 C75 1.576(6) . ? C79 C82A 1.527(8) . ? C79 C80A 1.535(7) . ? C79 C82 1.536(6) . ? C79 C81A 1.540(7) . ? C79 C80 1.540(6) . ? C79 C81 1.542(6) . ? C83 C88 1.414(6) . ? C83 C84 1.420(6) . ? C84 C85 1.387(7) . ? C84 C92 1.527(8) . ? C85 C86 1.375(8) . ? C86 C87 1.376(7) . ? C87 C88 1.382(6) . ? C88 C89 1.532(6) . ? C89 C90 1.506(10) . ? C89 C91 1.540(9) . ? C92 C93 1.484(12) . ? C92 C94 1.533(11) . ? C95 C100 1.405(5) . ? C95 C96 1.410(6) . ? C96 C97 1.397(5) . ? C96 C104 1.514(6) . ? C97 C98 1.368(7) . ? C98 C99 1.376(7) . ? C99 C100 1.401(6) . ? C100 C101 1.502(7) . ? C101 C102 1.521(9) . ? C101 C103 1.521(8) . ? C104 C106 1.518(8) . ? C104 C105 1.553(7) . ? C107 C112 1.366(6) . ? C107 C108 1.370(7) . ? C108 C109 1.382(8) . ? C109 C110 1.382(8) . ? C110 C111 1.383(9) . ? C111 C112 1.387(8) . ? C113 C118 1.361(6) . ? C113 C114 1.369(6) . ? C114 C115 1.382(6) . ? C115 C116 1.358(8) . ? C116 C117 1.356(8) . ? C117 C118 1.403(7) . ? C119 C124 1.381(6) . ? C119 C120 1.382(6) . ? C120 C121 1.389(6) . ? C121 C122 1.382(6) . ? C122 C123 1.387(6) . ? C123 C124 1.387(6) . ? C125 C130 1.381(6) . ? C125 C126 1.383(6) . ? C126 C127 1.380(6) . ? C127 C128 1.385(6) . ? C128 C129 1.391(6) . ? C129 C130 1.394(6) . ? C131 C132 1.375(6) . ? C131 C136 1.383(7) . ? C132 C133 1.395(6) . ? C133 C134 1.397(7) . ? C134 C135 1.370(7) . ? C135 C136 1.404(7) . ? F205 C219 1.311(8) . ? F206 C225 1.343(8) . ? F207 C231 1.335(7) . ? C219 C224 1.383(7) . ? C219 C220 1.385(7) . ? C220 C221 1.392(7) . ? C221 C222 1.385(7) . ? C222 C223 1.387(7) . ? C223 C224 1.395(7) . ? C225 C230 1.389(7) . ? C225 C226 1.393(7) . ? C226 C227 1.383(7) . ? C227 C228 1.393(7) . ? C228 C229 1.391(7) . ? C229 C230 1.386(7) . ? C231 C236 1.384(7) . ? C231 C232 1.386(7) . ? C232 C233 1.391(7) . ? C233 C234 1.404(7) . ? C234 C235 1.391(7) . ? C235 C236 1.379(7) . ?