#------------------------------------------------------------------------------ #$Date: 2019-12-09 12:31:12 +0200 (Mon, 09 Dec 2019) $ #$Revision: 244962 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556480.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_1556480 loop_ _publ_author_name 'Koch, A.' 'Krieck, S.' 'Gorls, H.' 'Westerhausen, M.' _publ_section_title ; Reduction of Bromo- and Iodo-2,6-bis(diphenylphosphanylmethyl)benzene with Magnesium and Calcium ; _journal_name_full Inorganics _journal_page_first 39 _journal_paper_doi 10.3390/inorganics4040039 _journal_volume 4 _journal_year 2016 _chemical_formula_moiety 'C64 H54 Mg P4' _chemical_formula_sum 'C64 H54 Mg P4' _chemical_formula_weight 971.26 _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 difmap _cell_angle_alpha 90 _cell_angle_beta 90.828(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.4695(2) _cell_length_b 20.0948(3) _cell_length_c 20.8722(3) _cell_measurement_reflns_used 34467 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 27.492 _cell_measurement_theta_min 1.890 _cell_volume 5229.45(14) _computing_cell_refinement DENZO _computing_data_collection COLLECT _computing_data_reduction DENZO _computing_molecular_graphics SHELXTL/PC _computing_publication_material SHELXL-2014 _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution SHELXTL/PC _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.968 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi- + omega-scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_unetI/netI 0.0459 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.968 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 34467 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.968 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.492 _diffrn_reflns_theta_min 1.890 _exptl_absorpt_coefficient_mu 0.197 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6382 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 2040 _exptl_crystal_size_max 0.056 _exptl_crystal_size_mid 0.045 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.691 _refine_diff_density_min -0.363 _refine_diff_density_rms 0.081 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 839 _refine_ls_number_reflns 11953 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.128 _refine_ls_R_factor_all 0.0718 _refine_ls_R_factor_gt 0.0576 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+6.5146P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1255 _refine_ls_wR_factor_ref 0.1342 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 10279 _reflns_number_total 11953 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file inorganics-2016-4-39.cif _cod_data_source_block FO5377 _cod_original_cell_volume 5229.44(14) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1556480 _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 0.989 _shelx_estimated_absorpt_t_max 0.992 _shelxl_version_number 2014-1 _shelx_res_file ; TITL p21c in P2(1)/c CELL 0.71073 12.4695 20.0948 20.8722 90.000 90.828 90.000 ZERR 4.00 0.0002 0.0003 0.0003 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H MG P UNIT 256 216 4 16 L.S. 8 BOND $H FMAP 2 ACTA TWIN -1.000 0.000 -0.017 0.000 -1.000 0.000 0.000 0.000 1.000 OMIT -2 2 2 OMIT -1 11 9 OMIT -2 2 4 OMIT -3 4 2 PLAN 20 TEMP -140 SIZE 0.056 0.045 0.040 REM COLOR:colourless WGHT 0.039900 6.514600 BASF 0.07401 FVAR 0.13195 MG1 3 0.754606 0.831150 0.714591 11.00000 0.02200 0.01734 = 0.02461 -0.00051 0.00306 -0.00245 P1 4 0.678714 0.745193 0.801833 11.00000 0.02389 0.01588 = 0.02373 -0.00025 0.00448 -0.00204 P2 4 0.631689 0.944897 0.661182 11.00000 0.02263 0.01768 = 0.02402 0.00042 0.00136 0.00175 P3 4 0.876726 0.721958 0.666286 11.00000 0.02304 0.01607 = 0.02090 0.00022 0.00258 0.00156 P4 4 0.824444 0.918106 0.803814 11.00000 0.02274 0.01557 = 0.02479 -0.00193 0.00252 -0.00060 C1 1 0.610692 0.790599 0.667253 11.00000 0.02118 0.01782 = 0.02357 -0.00306 0.00531 0.00031 C2 1 0.558853 0.822689 0.615441 11.00000 0.02803 0.02173 = 0.02212 -0.00389 0.00365 -0.00239 C3 1 0.467013 0.796772 0.585536 11.00000 0.03901 0.03280 = 0.02447 0.00156 -0.00432 -0.00671 H3 2 0.433073 0.820059 0.549071 11.00000 0.02835 C4 1 0.424134 0.737515 0.606763 11.00000 0.03581 0.03991 = 0.03014 -0.00376 -0.00590 -0.01404 H4 2 0.360242 0.721260 0.587254 11.00000 0.03885 C5 1 0.472217 0.703921 0.657508 11.00000 0.03380 0.02450 = 0.02889 -0.00510 0.00350 -0.01055 H5 2 0.442669 0.661004 0.676207 11.00000 0.03032 C6 1 0.564250 0.729783 0.687204 11.00000 0.02451 0.02119 = 0.02276 -0.00435 0.00532 -0.00193 C7 1 0.612507 0.690560 0.742648 11.00000 0.02624 0.01830 = 0.02395 -0.00134 0.00332 -0.00495 H7B 2 0.557341 0.665801 0.764113 11.00000 0.02851 H7A 2 0.670268 0.660553 0.727485 11.00000 0.02796 C8 1 0.566982 0.778046 0.848363 11.00000 0.02800 0.01330 = 0.02857 -0.00081 0.00705 -0.00268 C9 1 0.480442 0.808373 0.816739 11.00000 0.03025 0.03357 = 0.03014 -0.00200 0.00394 0.00229 H9 2 0.477035 0.811299 0.770849 11.00000 0.02054 C10 1 0.399886 0.838869 0.851213 11.00000 0.02913 0.03464 = 0.04573 -0.00206 0.00317 0.00650 H10 2 0.344050 0.857564 0.827796 11.00000 0.03749 C11 1 0.404391 0.840051 0.917435 11.00000 0.03692 0.02586 = 0.04372 -0.00591 0.01651 0.00005 H11 2 0.346648 0.860809 0.940734 11.00000 0.04911 C12 1 0.490596 0.810609 0.949201 11.00000 0.04658 0.02426 = 0.03201 -0.00186 0.01381 -0.00154 H12 2 0.493041 0.811928 0.995539 11.00000 0.01841 C13 1 0.571602 0.779761 0.915108 11.00000 0.03722 0.01956 = 0.03079 0.00042 0.00767 0.00144 H13 2 0.630909 0.758488 0.937597 11.00000 0.02564 C14 1 0.744797 0.688358 0.858144 11.00000 0.02591 0.02040 = 0.02357 -0.00114 0.00514 0.00302 C15 1 0.703449 0.626044 0.873320 11.00000 0.02862 0.02306 = 0.05205 0.00541 -0.00361 -0.00324 H15 2 0.641297 0.611011 0.852782 11.00000 0.04036 C16 1 0.755010 0.586297 0.918718 11.00000 0.03871 0.02280 = 0.05857 0.01248 -0.00092 -0.00076 H16 2 0.727203 0.545334 0.929260 11.00000 0.04820 C17 1 0.848409 0.607471 0.948619 11.00000 0.04458 0.02562 = 0.03579 0.00252 -0.00182 0.00721 H17 2 0.883512 0.580543 0.982438 11.00000 0.03524 C18 1 0.890745 0.668925 0.932578 11.00000 0.04616 0.02947 = 0.03303 -0.00038 -0.01078 -0.00515 H18 2 0.955278 0.682758 0.950422 11.00000 0.04130 C19 1 0.839632 0.708986 0.887686 11.00000 0.03983 0.02129 = 0.03023 -0.00159 -0.00199 -0.00669 H19 2 0.871946 0.750783 0.877610 11.00000 0.04187 C20 1 0.599435 0.889508 0.592696 11.00000 0.03288 0.02207 = 0.02372 -0.00189 0.00057 -0.00096 H20B 2 0.667477 0.886583 0.570068 11.00000 0.02582 H20A 2 0.546395 0.911165 0.563849 11.00000 0.03127 C21 1 0.502311 0.966016 0.695508 11.00000 0.02559 0.02226 = 0.02692 0.00335 0.00222 0.00445 C22 1 0.503505 1.005360 0.750847 11.00000 0.03883 0.02392 = 0.02806 0.00437 0.00421 0.00792 H22 2 0.571930 1.022957 0.766613 11.00000 0.04086 C23 1 0.409320 1.019601 0.782879 11.00000 0.05489 0.03525 = 0.02885 0.00685 0.01250 0.01991 H23 2 0.406475 1.044331 0.821582 11.00000 0.04288 C24 1 0.313561 0.993768 0.761118 11.00000 0.03687 0.05164 = 0.04741 0.01665 0.01631 0.01999 H24 2 0.246869 1.004389 0.784530 11.00000 0.01041 C25 1 0.311153 0.954181 0.706817 11.00000 0.02227 0.06309 = 0.05989 0.00926 0.00194 0.00039 H25 2 0.257966 0.935238 0.694001 11.00000 0.06038 C26 1 0.404760 0.941169 0.673858 11.00000 0.02580 0.03729 = 0.04258 -0.00236 -0.00116 0.00594 H26 2 0.403876 0.917889 0.638245 11.00000 0.03566 C27 1 0.669663 1.020485 0.617861 11.00000 0.03053 0.01967 = 0.02278 0.00036 -0.00282 -0.00007 C28 1 0.769014 1.020651 0.587597 11.00000 0.03055 0.02317 = 0.02445 0.00360 -0.00069 -0.00103 H28 2 0.810374 0.979734 0.591118 11.00000 0.03223 C29 1 0.803475 1.075978 0.553560 11.00000 0.03617 0.03180 = 0.02550 0.00280 0.00044 -0.00568 H29 2 0.874345 1.073663 0.531298 11.00000 0.04269 C30 1 0.739041 1.132053 0.549913 11.00000 0.05209 0.02521 = 0.03135 0.01073 0.00088 -0.00424 H30 2 0.760914 1.171308 0.527408 11.00000 0.03428 C31 1 0.640817 1.132787 0.579611 11.00000 0.05308 0.02631 = 0.04240 0.00876 0.00177 0.01187 H31 2 0.595635 1.171532 0.578550 11.00000 0.04614 C32 1 0.606191 1.077409 0.613312 11.00000 0.03574 0.02827 = 0.03839 0.00671 0.00523 0.00736 H32 2 0.540671 1.075828 0.635002 11.00000 0.04383 C33 1 0.898043 0.873624 0.671985 11.00000 0.02095 0.01771 = 0.02319 0.00256 -0.00119 -0.00100 C34 1 0.948353 0.843496 0.619286 11.00000 0.02260 0.02097 = 0.02157 0.00239 -0.00226 -0.00220 C35 1 1.032553 0.873308 0.587318 11.00000 0.03150 0.03368 = 0.01910 -0.00074 0.00491 -0.00705 H35 2 1.067381 0.850880 0.552961 11.00000 0.02934 C36 1 1.070579 0.935164 0.606944 11.00000 0.03004 0.03597 = 0.03030 -0.00134 0.00701 -0.01570 H36 2 1.129184 0.952890 0.586071 11.00000 0.03555 C37 1 1.026026 0.965835 0.659703 11.00000 0.02858 0.02516 = 0.02757 -0.00120 -0.00047 -0.01053 H37 2 1.054931 1.008546 0.674109 11.00000 0.02503 C38 1 0.941089 0.935622 0.691622 11.00000 0.02311 0.02042 = 0.02358 0.00229 -0.00042 -0.00121 C39 1 0.911078 0.774796 0.597278 11.00000 0.02878 0.01997 = 0.01975 -0.00061 0.00373 -0.00213 H39B 2 0.963226 0.752913 0.570908 11.00000 0.02328 H39A 2 0.841088 0.776371 0.571516 11.00000 0.03163 C40 1 0.838301 0.644905 0.625120 11.00000 0.02657 0.01828 = 0.02198 -0.00020 0.00736 -0.00086 C41 1 0.743249 0.644693 0.588547 11.00000 0.02946 0.02311 = 0.02824 -0.00227 0.00357 0.00360 H41 2 0.703405 0.685361 0.585010 11.00000 0.02960 C42 1 0.709682 0.588052 0.556640 11.00000 0.03315 0.03140 = 0.02998 -0.00629 0.00355 -0.00386 H42 2 0.640144 0.588260 0.528597 11.00000 0.04764 C43 1 0.769550 0.530029 0.560491 11.00000 0.04613 0.02154 = 0.03220 -0.00520 0.00526 -0.00235 H43 2 0.744468 0.490519 0.536780 11.00000 0.04433 C44 1 0.862971 0.529079 0.596617 11.00000 0.04717 0.01734 = 0.03793 -0.00040 0.00382 0.00603 H44 2 0.905049 0.487543 0.598341 11.00000 0.04074 C45 1 0.897361 0.585927 0.628687 11.00000 0.03482 0.02156 = 0.03108 -0.00007 0.00156 0.00357 H45 2 0.961462 0.584750 0.656175 11.00000 0.03912 C46 1 1.005152 0.702076 0.704456 11.00000 0.02965 0.02216 = 0.02519 -0.00522 -0.00205 0.00756 C47 1 1.002719 0.662826 0.759594 11.00000 0.04757 0.02693 = 0.02855 -0.00310 -0.00542 0.00888 H47 2 0.931689 0.645793 0.770801 11.00000 0.03828 C48 1 1.096333 0.648571 0.793446 11.00000 0.06693 0.03614 = 0.03412 -0.00673 -0.01670 0.02303 H48 2 1.091839 0.621818 0.834104 11.00000 0.07128 C49 1 1.193051 0.673785 0.773852 11.00000 0.05195 0.05564 = 0.05287 -0.02277 -0.02571 0.03105 H49 2 1.257990 0.663136 0.795220 11.00000 0.04972 C50 1 1.196501 0.713748 0.719828 11.00000 0.02525 0.05995 = 0.06774 -0.01673 -0.00532 0.01222 H50 2 1.254789 0.732481 0.710122 11.00000 0.05111 C51 1 1.103381 0.727482 0.684928 11.00000 0.02936 0.04010 = 0.03791 -0.00211 0.00150 0.00795 H51 2 1.107596 0.752896 0.648023 11.00000 0.03486 C52 1 0.894499 0.973274 0.747670 11.00000 0.02769 0.01646 = 0.02912 -0.00046 0.00264 -0.00292 H52B 2 0.838872 1.004770 0.730889 11.00000 0.02801 H52A 2 0.952745 1.001076 0.770271 11.00000 0.02996 C53 1 0.749889 0.975140 0.854559 11.00000 0.02569 0.01727 = 0.02621 -0.00079 0.00009 0.00360 C54 1 0.785161 1.039483 0.868731 11.00000 0.02685 0.02089 = 0.05130 -0.00572 0.00432 -0.00057 H54 2 0.848317 1.056704 0.853929 11.00000 0.04150 C55 1 0.723375 1.081251 0.905841 11.00000 0.03865 0.01911 = 0.05585 -0.01109 0.00168 0.00466 H55 2 0.749741 1.124774 0.914849 11.00000 0.05153 C56 1 0.625517 1.059924 0.928995 11.00000 0.03422 0.02603 = 0.03254 -0.00336 0.00319 0.01014 H56 2 0.579326 1.091756 0.955436 11.00000 0.03625 C57 1 0.590552 0.996109 0.915901 11.00000 0.03468 0.02739 = 0.02974 0.00245 0.00718 0.00391 H57 2 0.523155 0.982262 0.927784 11.00000 0.02571 C58 1 0.652924 0.953958 0.878909 11.00000 0.03570 0.01930 = 0.02621 -0.00089 0.00349 -0.00180 H58 2 0.626849 0.911157 0.869875 11.00000 0.03694 C59 1 0.931451 0.887228 0.856928 11.00000 0.02682 0.01411 = 0.02964 -0.00151 0.00215 -0.00363 C60 1 0.925120 0.891431 0.923358 11.00000 0.03217 0.02396 = 0.02892 0.00072 0.00422 0.00336 H60 2 0.867715 0.913640 0.941319 11.00000 0.02328 C61 1 1.003693 0.863001 0.962661 11.00000 0.04276 0.03368 = 0.02814 0.00424 0.00250 0.00337 H61 2 0.998519 0.868391 1.007853 11.00000 0.04282 C62 1 1.088978 0.829533 0.936065 11.00000 0.03332 0.03048 = 0.04139 0.00472 -0.00533 0.00357 H62 2 1.143331 0.810802 0.962064 11.00000 0.04652 C63 1 1.096057 0.824224 0.870341 11.00000 0.02869 0.03095 = 0.04348 -0.00534 0.00033 0.01008 H63 2 1.149455 0.804022 0.854770 11.00000 0.03113 C64 1 1.018122 0.852661 0.830765 11.00000 0.02893 0.02737 = 0.03041 -0.00519 0.00239 0.00193 H64 2 1.022798 0.849791 0.784287 11.00000 0.03389 HKLF 4 REM p21c in P2(1)/c REM R1 = 0.0576 for 10279 Fo > 4sig(Fo) and 0.0718 for all 11953 data REM 839 parameters refined using 0 restraints END WGHT 0.0414 6.2946 REM Highest difference peak 0.691, deepest hole -0.363, 1-sigma level 0.081 Q1 1 1.1185 0.8974 0.8369 11.00000 0.05 0.69 Q2 1 0.6340 0.6231 0.6622 11.00000 0.05 0.66 Q3 1 0.8223 0.5981 0.8015 11.00000 0.05 0.58 Q4 1 0.3516 0.9260 0.6923 11.00000 0.05 0.51 Q5 1 0.2942 0.9167 0.6996 11.00000 0.05 0.39 Q6 1 0.2470 0.8604 0.6421 11.00000 0.05 0.39 Q7 1 0.6560 1.0602 0.8066 11.00000 0.05 0.36 Q8 1 0.8814 1.0383 0.6607 11.00000 0.05 0.36 Q9 1 1.1684 0.7376 0.7005 11.00000 0.05 0.35 Q10 1 0.7053 1.2601 0.5492 11.00000 0.05 0.35 Q11 1 0.3548 0.7691 0.8459 11.00000 0.05 0.35 Q12 1 0.7779 1.2062 0.5527 11.00000 0.05 0.35 Q13 1 0.2168 0.9905 0.7779 11.00000 0.05 0.34 Q14 1 0.2906 0.8079 0.6314 11.00000 0.05 0.32 Q15 1 0.5571 0.9531 0.6737 11.00000 0.05 0.31 Q16 1 0.2368 0.7655 0.6078 11.00000 0.05 0.31 Q17 1 0.9000 0.9057 0.8134 11.00000 0.05 0.30 Q18 1 0.2751 0.8254 0.9104 11.00000 0.05 0.30 Q19 1 0.3696 0.8597 0.7588 11.00000 0.05 0.30 Q20 1 0.4093 0.6908 0.7834 11.00000 0.05 0.29 ; _shelx_res_checksum 12471 _shelx_hkl_file ; 0 0 3 0.38 0.08 0 0 -3 0.12 0.10 0 0 5 4.85 0.29 0 0 -5 4.26 0.21 0 0 6 307.41 6.86 0 0 -6 320.89 7.14 0 0 7 2.61 0.30 0 0 -7 2.88 0.23 0 0 8 530.14 11.84 0 0 -8 548.83 12.24 0 0 9 0.40 0.20 0 0 -9 0.35 0.13 0 0 10 14.70 0.36 0 0 -10 14.40 0.57 0 0 11 4.57 0.36 0 0 -11 4.58 0.40 0 0 12 25.43 0.72 0 0 -12 25.27 0.60 0 0 13 2.70 0.37 0 0 -13 4.53 0.38 0 0 14 3.65 0.38 0 0 -14 2.12 0.28 0 0 15 2.13 0.32 0 0 -15 2.67 0.44 0 0 16 0.64 0.21 0 0 -16 0.87 0.21 0 0 17 1.36 0.34 0 0 -17 0.52 0.22 0 0 18 0.37 0.28 0 0 -18 0.73 0.18 0 0 19 0.40 0.30 0 0 -19 1.02 0.43 0 0 20 22.03 0.90 0 0 -20 26.17 1.10 0 0 21 0.64 0.20 0 0 -21 0.53 0.39 0 0 22 30.29 1.18 0 0 -22 30.36 1.31 0 0 23 1.00 0.32 0 0 -23 0.94 0.43 0 0 24 58.75 2.16 0 0 -24 54.83 2.08 0 0 -25 1.66 0.58 0 0 -27 -0.81 0.44 0 1 -26 3.24 0.54 0 1 -25 2.62 0.43 0 1 -24 9.64 0.73 0 -1 24 11.79 0.63 0 1 -23 2.11 0.48 0 1 -22 45.45 1.87 0 -1 22 42.95 1.69 0 1 -21 12.91 0.78 0 -1 21 10.08 0.40 0 1 -20 40.52 1.70 0 -1 20 39.26 1.07 0 1 -19 32.80 1.35 0 -1 19 27.35 1.07 0 1 -18 1.43 0.41 0 -1 18 0.89 0.20 0 1 -17 2.51 0.34 0 -1 17 2.32 0.23 0 1 -16 70.55 2.40 0 -1 16 73.90 1.78 0 1 -15 47.85 1.62 0 -1 15 48.86 1.18 0 1 -14 150.84 3.44 0 -1 14 144.77 2.72 0 1 -13 0.45 0.15 0 -1 13 0.38 0.17 0 1 -12 54.92 1.11 0 -1 12 52.68 1.80 0 1 -11 29.01 0.61 0 -1 11 29.60 1.13 0 1 -10 19.77 0.45 0 -1 10 20.62 0.55 0 -1 9 0.47 0.17 0 1 -8 31.19 0.80 0 -1 8 32.85 0.83 0 1 -7 0.12 0.11 0 -1 7 -0.17 0.21 0 1 -6 89.55 2.02 0 -1 6 88.33 1.66 0 1 -5 11.54 0.31 0 -1 5 12.05 0.27 0 1 -4 229.86 5.11 0 -1 4 222.64 4.94 0 1 -3 35.63 0.82 0 -1 3 38.68 1.29 0 1 3 36.58 0.86 0 -1 -3 36.01 0.85 0 1 4 231.94 5.18 0 -1 -4 225.26 5.00 0 1 5 10.62 0.34 0 -1 -5 11.27 0.27 0 1 6 87.34 1.64 0 -1 -6 87.03 1.65 0 1 7 0.07 0.16 0 -1 -7 0.10 0.11 0 1 8 30.22 0.62 0 -1 -8 30.43 0.77 0 1 9 0.39 0.25 0 -1 -9 0.15 0.14 0 1 10 19.45 0.54 0 -1 -10 20.53 0.47 0 1 11 28.38 1.06 0 -1 -11 28.24 0.60 0 1 12 51.11 1.71 0 -1 -12 54.81 1.09 0 1 13 0.95 0.17 0 -1 -13 1.18 0.21 0 1 14 145.61 3.34 0 -1 -14 144.71 4.76 0 1 15 49.29 1.22 0 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159.55 3.61 0 -2 7 160.65 3.64 0 2 -6 125.92 2.85 0 -2 6 125.60 2.85 0 2 -5 376.56 8.30 0 -2 5 346.86 7.65 0 2 -4 1.00 0.16 0 -2 4 1.26 0.19 0 2 -3 21.07 0.49 0 -2 3 20.54 0.70 0 2 -2 56.11 1.24 0 -2 2 49.87 1.60 0 2 -1 95.81 2.98 0 2 2 56.45 1.30 0 -2 -2 56.24 1.27 0 2 3 21.71 0.57 0 -2 -3 21.21 0.55 0 2 4 0.82 0.20 0 -2 -4 0.74 0.10 0 2 5 361.44 6.49 0 -2 -5 356.95 7.88 0 2 6 119.45 2.21 0 -2 -6 122.61 2.31 0 2 7 159.66 2.94 0 -2 -7 163.03 3.68 0 2 8 61.08 1.17 0 -2 -8 59.60 1.98 0 2 9 71.63 1.36 0 -2 -9 69.58 1.67 0 2 10 29.10 0.99 0 -2 -10 30.18 0.78 0 2 11 5.55 0.38 0 -2 -11 3.89 0.23 0 2 12 2.00 0.29 0 -2 -12 2.72 0.20 0 2 13 19.20 0.52 0 -2 -13 19.66 0.46 0 2 14 0.50 0.18 0 -2 -14 -0.16 0.22 0 2 15 12.00 0.38 0 -2 -15 13.05 0.43 0 2 16 6.12 0.38 0 -2 -16 4.58 0.31 0 2 17 2.82 0.16 0 -2 -17 2.98 0.23 0 2 18 3.95 0.23 0 -2 -18 2.75 0.45 0 2 19 4.57 0.23 0 -2 -19 6.20 0.54 0 2 20 0.27 0.28 0 -2 -20 -0.06 0.49 0 2 21 0.57 0.22 0 -2 -21 1.92 0.46 0 2 22 -0.79 0.32 0 2 23 2.53 0.40 0 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19.74 0 -5 2 687.21 21.08 0 5 -1 125.84 3.94 0 -5 1 123.46 3.93 0 -5 0 0.66 0.22 0 5 1 151.42 4.75 0 -5 -2 666.57 20.42 0 -5 -3 29.55 0.71 0 5 4 40.34 1.38 0 -5 -4 40.90 0.78 0 5 5 8.83 0.41 0 -5 -5 8.84 0.20 0 5 6 75.08 1.42 0 -5 -6 73.12 1.37 0 5 7 2.44 0.15 0 -5 -7 2.25 0.13 0 5 8 168.73 3.82 0 -5 -8 159.21 3.66 0 5 9 96.19 1.82 0 -5 -9 92.89 2.17 0 5 10 156.54 3.70 0 -5 -10 146.21 3.41 0 5 11 0.48 0.15 0 -5 -11 0.31 0.20 0 5 12 63.10 1.51 0 -5 -12 59.07 1.22 0 5 13 27.40 0.65 0 -5 -13 30.63 1.29 0 5 14 73.69 1.22 0 -5 -14 76.00 1.88 0 5 15 33.37 0.58 0 -5 -15 35.13 1.41 0 5 16 42.84 0.73 0 -5 -16 49.77 1.87 0 5 17 8.55 0.19 0 -5 -17 8.70 0.63 0 -5 -18 -0.60 0.40 0 5 19 1.60 0.11 0 -5 -19 1.77 0.51 0 5 20 6.56 0.49 0 -5 -20 8.32 0.65 0 -5 -22 0.96 0.49 0 -5 -23 2.88 0.57 0 -5 -24 0.50 0.47 0 -5 -26 0.85 0.49 0 6 -26 9.64 0.74 0 6 -24 6.63 0.56 0 6 -23 0.41 0.39 0 -6 23 0.56 0.40 0 6 -22 2.73 0.46 0 -6 22 3.98 0.58 0 -6 21 2.55 0.25 0 6 -20 32.71 1.33 0 -6 19 3.31 0.25 0 6 -18 4.30 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-2 -5 2.96 0.41 -15 2 5 2.96 0.48 15 -2 -4 1.68 0.38 -15 2 4 2.33 0.48 15 -2 -3 6.46 0.51 -15 2 3 5.90 0.55 15 -2 -2 9.35 0.92 15 -2 -1 5.46 0.54 -15 2 1 5.74 0.57 15 -2 0 12.43 0.73 -15 2 0 10.02 0.74 15 -2 1 8.59 0.59 -15 2 -1 6.56 0.58 15 -2 2 10.71 0.65 -15 2 -2 13.20 0.82 15 -2 3 9.73 0.85 -15 2 -3 8.49 0.64 15 -2 4 5.53 0.51 -15 2 -4 4.26 0.51 15 -2 5 -0.19 0.33 15 -2 6 3.02 0.47 15 -2 7 1.31 0.41 15 -2 8 4.20 0.43 15 -2 9 0.80 0.35 15 -1 -10 3.23 0.77 -15 1 10 4.01 0.61 15 -1 -9 1.09 0.67 -15 1 9 0.78 0.51 15 -1 -8 8.43 0.74 -15 1 8 8.06 0.67 15 -1 -7 2.21 0.70 15 -1 -6 10.24 0.60 -15 1 6 9.78 0.86 15 -1 -5 0.02 0.39 -15 1 5 0.55 0.48 15 -1 -4 1.57 0.44 -15 1 4 2.50 0.46 15 -1 -3 1.96 0.45 -15 1 3 2.47 0.47 15 -1 -2 15.36 0.77 -15 1 2 16.05 0.94 15 -1 -1 6.59 0.70 -15 1 1 6.35 0.80 15 -1 0 50.35 1.89 -15 1 0 50.42 2.58 15 -1 1 9.45 0.72 -15 1 -1 8.12 0.68 15 -1 2 15.84 0.84 -15 1 -2 15.99 0.98 15 -1 3 4.96 0.54 -15 1 -3 2.83 0.48 15 -1 4 0.03 0.43 -15 1 -4 -0.55 0.35 15 -1 5 0.07 0.53 -15 1 -5 1.31 0.37 15 -1 6 5.59 0.48 15 -1 7 9.33 0.58 15 -1 8 6.82 0.54 15 -1 9 3.24 0.43 15 0 -10 1.37 0.72 -15 0 10 4.84 0.52 15 0 -9 -0.74 0.53 -15 0 9 0.67 0.43 15 0 -8 2.72 0.71 -15 0 8 3.03 0.52 15 0 -7 0.43 0.57 -15 0 7 0.10 0.52 15 0 -6 17.55 0.86 -15 0 6 17.23 1.04 15 0 -5 3.43 0.54 -15 0 5 0.08 0.57 15 0 -4 1.43 0.51 -15 0 4 0.54 0.51 15 0 -3 0.51 0.37 -15 0 3 1.24 0.49 15 0 -2 5.41 0.47 -15 0 2 5.13 0.52 15 0 -1 0.18 0.42 -15 0 1 0.17 0.37 15 0 0 5.53 0.53 -15 0 0 5.08 0.59 15 0 1 2.11 0.72 -15 0 -1 0.69 0.44 15 0 2 2.47 0.65 -15 0 -2 0.38 0.40 15 0 3 0.10 0.41 -15 0 -4 2.55 0.43 15 0 5 0.19 0.40 -15 0 -5 1.07 0.38 15 0 6 5.49 0.47 15 0 7 0.99 0.38 15 0 9 0.44 0.56 15 1 -10 2.05 0.62 15 1 -9 -1.12 0.64 -15 -1 9 1.02 0.46 15 1 -8 9.78 0.81 -15 -1 8 9.92 0.83 15 1 -7 6.10 0.84 -15 -1 7 3.92 0.55 15 1 -6 10.00 0.65 -15 -1 6 13.27 0.93 15 1 -5 1.99 0.46 -15 -1 5 1.35 0.45 15 1 -4 0.67 0.45 -15 -1 4 2.68 0.44 15 1 -3 2.33 0.46 -15 -1 3 1.51 0.50 15 1 -2 15.83 0.80 -15 -1 2 13.07 0.95 15 1 -1 5.65 0.58 -15 -1 1 4.31 0.65 15 1 0 51.27 1.83 -15 -1 0 50.88 2.57 15 1 1 9.53 0.77 -15 -1 -1 8.15 0.68 15 1 2 18.55 0.84 -15 -1 -2 17.50 1.07 15 1 3 5.35 0.50 -15 -1 -3 3.74 0.49 15 1 4 0.70 0.44 15 1 5 1.10 0.40 -15 -1 -5 1.76 0.36 15 1 6 4.88 0.43 -15 -1 -6 3.31 0.42 15 1 7 6.92 0.53 15 1 8 7.94 0.56 15 1 9 2.27 0.40 15 2 -10 6.67 0.83 -15 -2 10 7.53 0.70 15 2 -9 1.42 0.51 -15 -2 9 1.48 0.48 15 2 -8 2.41 0.79 -15 -2 8 2.84 0.61 15 2 -6 7.30 0.57 -15 -2 6 5.81 0.70 -15 -2 5 3.21 0.53 15 2 -4 1.06 0.42 -15 -2 4 -0.80 0.52 15 2 -3 5.03 0.51 -15 -2 3 6.62 0.71 15 2 -2 11.13 0.70 15 2 -1 5.14 0.51 -15 -2 1 4.02 0.60 15 2 0 9.55 0.59 -15 -2 0 9.81 0.74 15 2 1 8.54 0.62 -15 -2 -1 6.82 0.66 15 2 2 11.87 0.68 -15 -2 -2 9.66 0.73 15 2 3 7.24 0.52 15 2 4 5.45 0.51 -15 -2 -4 5.08 0.59 15 2 5 -1.95 0.53 -15 -2 -5 0.47 0.39 15 2 6 1.46 0.39 15 2 7 1.26 0.37 -15 -2 -7 0.96 0.37 15 2 8 3.45 0.43 15 2 9 0.62 0.60 15 3 -10 1.76 0.60 -15 -3 10 0.58 0.47 15 3 -9 -0.46 0.64 -15 -3 9 0.29 0.44 15 3 -8 23.12 1.42 -15 -3 8 26.25 1.52 15 3 -7 0.81 0.54 -15 -3 7 1.09 0.47 15 3 -6 6.19 0.55 -15 -3 6 5.82 0.64 15 3 -5 0.17 0.42 15 3 -4 0.91 0.41 -15 -3 4 1.18 0.37 15 3 -3 -0.58 0.44 15 3 -2 7.56 0.60 -15 -3 2 6.24 0.68 15 3 -1 0.55 0.49 -15 -3 1 1.49 0.44 15 3 0 3.06 0.43 -15 -3 0 1.87 0.39 15 3 1 2.38 0.49 -15 -3 -1 2.38 0.50 15 3 2 1.13 0.40 -15 -3 -2 3.25 0.49 15 3 3 0.90 0.42 -15 -3 -3 0.01 0.38 15 3 4 -0.20 0.56 -15 -3 -4 -1.11 0.36 -15 -3 -5 0.99 0.33 15 3 6 0.09 0.41 -15 -3 -6 -0.26 0.35 15 3 7 2.68 0.44 15 3 8 5.51 0.72 15 3 9 -0.15 0.36 15 4 -9 10.59 0.87 -15 -4 9 12.91 1.08 15 4 -8 -0.59 0.67 -15 -4 7 5.23 0.58 15 4 -6 4.23 0.87 -15 -4 6 1.17 0.57 15 4 -5 5.83 0.49 -15 -4 5 6.47 0.65 15 4 -4 0.80 0.71 -15 -4 4 0.16 0.43 15 4 -3 -1.68 0.60 -15 -4 3 -0.05 0.51 15 4 -2 0.21 0.72 -15 -4 2 0.88 0.43 15 4 -1 0.05 0.62 15 4 0 0.02 0.53 -15 -4 0 -0.83 0.48 15 4 1 1.48 0.40 -15 -4 -1 0.27 0.44 15 4 2 1.41 0.40 -15 -4 -2 1.76 0.41 15 4 3 1.23 0.42 -15 -4 -3 1.16 0.39 15 4 4 -0.32 0.66 15 4 5 -0.31 0.40 15 4 6 7.67 0.53 15 4 7 2.01 0.40 15 4 8 5.82 0.47 15 5 -9 1.08 0.76 -15 -5 9 1.10 0.29 15 5 -8 2.24 0.67 -15 -5 8 2.10 0.30 15 5 -7 2.05 0.68 -15 -5 7 2.46 0.49 15 5 -6 10.11 0.96 -15 -5 6 11.99 0.98 15 5 -5 2.13 0.44 -15 -5 5 0.17 0.45 15 5 -4 1.84 0.50 -15 -5 4 0.08 0.42 15 5 -3 4.68 0.52 -15 -5 3 5.41 0.64 15 5 -2 4.47 0.50 -15 -5 2 3.08 0.49 15 5 -1 2.92 0.68 -15 -5 1 4.37 0.60 15 5 0 0.53 0.35 -15 -5 0 0.05 0.48 15 5 1 3.69 0.47 15 5 2 5.82 0.51 15 5 3 0.43 0.39 15 5 4 0.45 0.54 15 5 5 2.73 0.44 15 5 6 7.44 0.56 15 5 7 7.56 0.57 15 5 8 4.08 0.42 15 6 -8 15.90 1.17 -15 -6 8 15.40 0.75 15 6 -7 -1.70 0.56 -15 -6 7 1.37 0.40 15 6 -6 20.58 1.31 -15 -6 6 17.32 1.07 15 6 -5 4.87 0.52 -15 -6 5 8.70 0.76 15 6 -4 5.16 0.51 -15 -6 4 6.67 0.70 15 6 -3 0.73 0.61 -15 -6 3 1.99 0.45 15 6 -2 -0.46 0.60 -15 -6 2 0.38 0.47 15 6 -1 11.03 0.64 15 6 0 0.17 0.38 15 6 1 16.45 0.76 15 6 2 1.24 0.66 15 6 3 1.02 0.41 15 6 4 2.06 0.52 15 6 5 3.33 0.41 15 6 6 3.39 0.45 15 6 7 1.53 0.41 -15 -7 7 4.62 0.37 15 7 -6 1.79 0.63 -15 -7 6 1.46 0.32 15 7 -5 2.45 0.64 -15 -7 5 2.62 0.41 15 7 -4 5.30 0.55 -15 -7 4 4.92 0.54 15 7 -3 -0.34 0.45 15 7 -2 2.26 0.39 15 7 -1 1.56 0.77 15 7 0 1.17 0.71 15 7 1 7.86 0.58 15 7 2 0.64 0.47 15 7 3 0.41 0.34 15 7 4 0.15 0.40 15 7 5 2.57 0.42 15 7 6 -0.26 0.36 -15 -8 6 0.70 0.31 15 8 -5 3.04 0.60 -15 -8 5 1.66 0.30 15 8 -4 3.35 0.80 -15 -8 4 6.29 0.56 15 8 -3 2.64 0.51 15 8 -2 0.53 0.36 15 8 -1 1.73 0.64 15 8 0 1.04 0.49 15 8 1 -0.65 0.35 15 8 2 1.67 0.38 15 8 3 3.09 0.44 15 8 4 7.38 0.55 15 8 5 2.33 0.56 -15 -9 4 10.16 0.75 15 9 -3 0.59 0.37 -15 -9 3 0.52 0.36 15 9 -2 7.47 0.85 15 9 -1 14.46 1.07 15 9 0 1.46 0.42 15 9 1 11.23 0.66 15 9 2 2.23 0.42 15 9 3 0.31 0.36 -16 3 3 1.90 0.50 16 -3 -2 4.10 0.61 -16 3 2 1.23 0.54 16 -3 -1 0.82 0.60 -16 3 1 1.23 0.48 16 -3 0 26.89 1.65 16 -3 1 1.20 0.75 -16 3 -1 -0.36 0.40 16 -3 2 5.72 0.69 -16 3 -2 7.12 0.60 16 -2 -3 0.65 0.68 -16 2 3 0.34 0.45 16 -2 -2 3.19 0.73 -16 2 2 2.90 0.53 16 -2 -1 -0.04 0.68 -16 2 1 0.07 0.32 16 -2 0 2.69 0.71 -16 2 0 3.32 0.49 16 -2 1 3.00 0.63 -16 2 -1 2.81 0.46 16 -2 3 0.81 0.53 -16 2 -3 1.06 0.40 -16 1 4 1.39 0.54 16 -1 -3 9.22 0.82 16 -1 -2 -0.20 0.68 -16 1 2 1.07 0.39 16 -1 -1 12.12 0.84 -16 1 1 8.48 0.61 16 -1 0 1.35 0.56 -16 1 0 2.03 0.42 16 -1 1 3.25 0.70 16 -1 2 1.19 0.71 -16 1 -2 2.53 0.48 16 -1 3 0.95 0.69 -16 1 -3 1.99 0.42 16 0 -4 0.02 0.64 -16 0 4 2.54 0.47 16 0 -3 1.56 0.57 -16 0 3 0.56 0.41 16 0 -2 17.13 1.29 -16 0 2 17.05 1.06 16 0 -1 3.53 0.81 -16 0 1 0.94 0.54 16 0 0 26.18 1.54 -16 0 0 19.39 1.14 16 0 1 1.69 0.69 -16 0 -1 0.03 0.44 16 0 2 26.19 1.74 -16 0 -2 26.57 1.47 16 0 3 0.00 0.57 16 1 -4 3.29 0.80 16 1 -3 6.58 0.72 -16 -1 3 10.45 0.81 16 1 -2 2.55 0.61 -16 -1 2 -0.33 0.46 16 1 -1 11.34 0.84 -16 -1 1 7.93 0.70 16 1 0 4.48 0.80 -16 -1 0 3.54 0.53 16 1 1 4.27 0.76 16 1 2 -0.20 0.41 -16 -1 -2 0.73 0.41 16 1 3 0.53 0.43 -16 -1 -3 0.28 0.39 16 2 -3 -0.93 0.63 -16 -2 3 1.69 0.53 -16 -2 2 2.01 0.43 16 2 -1 1.56 0.64 -16 -2 1 0.76 0.39 16 2 0 2.59 0.65 -16 -2 0 3.13 0.48 16 2 1 1.73 0.66 -16 -2 -1 1.43 0.47 16 2 2 2.77 0.39 16 2 3 2.62 0.45 16 3 -3 2.64 0.57 -16 -3 3 1.01 0.45 16 3 -2 2.67 0.72 -16 -3 2 4.35 0.57 -16 -3 1 1.94 0.55 16 3 0 28.65 1.63 -16 -3 0 27.14 1.45 -16 -3 -1 -0.23 0.46 16 3 2 9.07 0.59 -16 -3 -2 11.61 0.79 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 67541 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 0.75461(7) 0.83115(4) 0.71459(4) 0.02129(18) Uani 1 1 d . . . . . P1 P 0.67871(5) 0.74519(3) 0.80183(3) 0.02113(14) Uani 1 1 d . . . . . P2 P 0.63169(5) 0.94490(3) 0.66118(3) 0.02144(14) Uani 1 1 d . . . . . P3 P 0.87673(5) 0.72196(3) 0.66629(3) 0.01998(14) Uani 1 1 d . . . . . P4 P 0.82444(5) 0.91811(3) 0.80381(3) 0.02101(14) Uani 1 1 d . . . . . C1 C 0.6107(2) 0.79060(12) 0.66725(12) 0.0208(5) Uani 1 1 d . . . . . C2 C 0.5589(2) 0.82269(13) 0.61544(12) 0.0239(5) Uani 1 1 d . . . . . C3 C 0.4670(2) 0.79677(15) 0.58554(14) 0.0321(6) Uani 1 1 d . . . . . H3 H 0.433(2) 0.8201(16) 0.5491(15) 0.028(8) Uiso 1 1 d . . . . . C4 C 0.4241(3) 0.73752(16) 0.60676(14) 0.0353(7) Uani 1 1 d . . . . . H4 H 0.360(3) 0.7213(17) 0.5873(16) 0.039(9) Uiso 1 1 d . . . . . C5 C 0.4722(2) 0.70392(14) 0.65751(13) 0.0290(6) Uani 1 1 d . . . . . H5 H 0.443(2) 0.6610(16) 0.6762(15) 0.030(8) Uiso 1 1 d . . . . . C6 C 0.5643(2) 0.72978(13) 0.68720(12) 0.0228(5) Uani 1 1 d . . . . . C7 C 0.6125(2) 0.69056(13) 0.74265(12) 0.0228(5) Uani 1 1 d . . . . . H7B H 0.557(2) 0.6658(16) 0.7641(15) 0.029(8) Uiso 1 1 d . . . . . H7A H 0.670(2) 0.6606(16) 0.7275(14) 0.028(8) Uiso 1 1 d . . . . . C8 C 0.5670(2) 0.77805(12) 0.84836(13) 0.0232(5) Uani 1 1 d . . . . . C9 C 0.4804(2) 0.80837(15) 0.81674(14) 0.0313(6) Uani 1 1 d . . . . . H9 H 0.477(2) 0.8113(15) 0.7708(14) 0.021(7) Uiso 1 1 d . . . . . C10 C 0.3999(2) 0.83887(16) 0.85121(16) 0.0365(7) Uani 1 1 d . . . . . H10 H 0.344(3) 0.8576(17) 0.8278(16) 0.037(9) Uiso 1 1 d . . . . . C11 C 0.4044(3) 0.84005(15) 0.91744(16) 0.0353(7) Uani 1 1 d . . . . . H11 H 0.347(3) 0.8608(19) 0.9407(18) 0.049(10) Uiso 1 1 d . . . . . C12 C 0.4906(3) 0.81061(15) 0.94920(15) 0.0342(7) Uani 1 1 d . . . . . H12 H 0.493(2) 0.8119(14) 0.9955(14) 0.018(7) Uiso 1 1 d . . . . . C13 C 0.5716(2) 0.77976(14) 0.91511(14) 0.0291(6) Uani 1 1 d . . . . . H13 H 0.631(2) 0.7585(15) 0.9376(14) 0.026(8) Uiso 1 1 d . . . . . C14 C 0.7448(2) 0.68836(13) 0.85814(12) 0.0232(5) Uani 1 1 d . . . . . C15 C 0.7034(2) 0.62604(15) 0.87332(16) 0.0346(7) Uani 1 1 d . . . . . H15 H 0.641(3) 0.6110(18) 0.8528(16) 0.040(9) Uiso 1 1 d . . . . . C16 C 0.7550(3) 0.58630(16) 0.91872(18) 0.0400(8) Uani 1 1 d . . . . . H16 H 0.727(3) 0.545(2) 0.9293(17) 0.048(10) Uiso 1 1 d . . . . . C17 C 0.8484(3) 0.60747(15) 0.94862(15) 0.0354(7) Uani 1 1 d . . . . . H17 H 0.884(3) 0.5805(17) 0.9824(16) 0.035(9) Uiso 1 1 d . . . . . C18 C 0.8907(3) 0.66892(16) 0.93258(15) 0.0363(7) Uani 1 1 d . . . . . H18 H 0.955(3) 0.6828(18) 0.9504(17) 0.041(10) Uiso 1 1 d . . . . . C19 C 0.8396(2) 0.70899(14) 0.88769(14) 0.0305(6) Uani 1 1 d . . . . . H19 H 0.872(3) 0.7508(18) 0.8776(16) 0.042(9) Uiso 1 1 d . . . . . C20 C 0.5994(2) 0.88951(14) 0.59270(13) 0.0262(6) Uani 1 1 d . . . . . H20B H 0.667(2) 0.8866(15) 0.5701(14) 0.026(8) Uiso 1 1 d . . . . . H20A H 0.546(3) 0.9112(16) 0.5638(15) 0.031(8) Uiso 1 1 d . . . . . C21 C 0.5023(2) 0.96602(13) 0.69551(13) 0.0249(5) Uani 1 1 d . . . . . C22 C 0.5035(3) 1.00536(14) 0.75085(14) 0.0302(6) Uani 1 1 d . . . . . H22 H 0.572(3) 1.0230(18) 0.7666(16) 0.041(9) Uiso 1 1 d . . . . . C23 C 0.4093(3) 1.01960(17) 0.78288(15) 0.0395(8) Uani 1 1 d . . . . . H23 H 0.406(3) 1.0443(18) 0.8216(17) 0.043(10) Uiso 1 1 d . . . . . C24 C 0.3136(3) 0.99377(19) 0.76112(17) 0.0452(9) Uani 1 1 d . . . . . H24 H 0.247(2) 1.0044(13) 0.7845(12) 0.010(6) Uiso 1 1 d . . . . . C25 C 0.3112(3) 0.9542(2) 0.7068(2) 0.0484(9) Uani 1 1 d . . . . . H25 H 0.258(3) 0.935(2) 0.694(2) 0.060(13) Uiso 1 1 d . . . . . C26 C 0.4048(2) 0.94117(16) 0.67386(16) 0.0352(7) Uani 1 1 d . . . . . H26 H 0.404(3) 0.9179(17) 0.6382(16) 0.036(9) Uiso 1 1 d . . . . . C27 C 0.6697(2) 1.02048(13) 0.61786(12) 0.0244(5) Uani 1 1 d . . . . . C28 C 0.7690(2) 1.02065(14) 0.58760(13) 0.0261(5) Uani 1 1 d . . . . . H28 H 0.810(3) 0.9797(17) 0.5911(15) 0.032(8) Uiso 1 1 d . . . . . C29 C 0.8035(2) 1.07598(15) 0.55356(13) 0.0312(6) Uani 1 1 d . . . . . H29 H 0.874(3) 1.0737(17) 0.5313(16) 0.043(9) Uiso 1 1 d . . . . . C30 C 0.7390(3) 1.13205(15) 0.54991(15) 0.0362(7) Uani 1 1 d . . . . . H30 H 0.761(3) 1.1713(17) 0.5274(15) 0.034(8) Uiso 1 1 d . . . . . C31 C 0.6408(3) 1.13279(16) 0.57961(16) 0.0406(8) Uani 1 1 d . . . . . H31 H 0.596(3) 1.1715(19) 0.5786(17) 0.046(10) Uiso 1 1 d . . . . . C32 C 0.6062(3) 1.07741(15) 0.61331(15) 0.0341(7) Uani 1 1 d . . . . . H32 H 0.541(3) 1.0758(18) 0.6350(17) 0.044(10) Uiso 1 1 d . . . . . C33 C 0.89804(19) 0.87362(12) 0.67198(12) 0.0206(5) Uani 1 1 d . . . . . C34 C 0.9484(2) 0.84350(13) 0.61929(12) 0.0217(5) Uani 1 1 d . . . . . C35 C 1.0326(2) 0.87331(15) 0.58732(13) 0.0281(6) Uani 1 1 d . . . . . H35 H 1.067(2) 0.8509(16) 0.5530(15) 0.029(8) Uiso 1 1 d . . . . . C36 C 1.0706(2) 0.93516(16) 0.60694(14) 0.0320(6) Uani 1 1 d . . . . . H36 H 1.129(3) 0.9529(17) 0.5861(15) 0.036(9) Uiso 1 1 d . . . . . C37 C 1.0260(2) 0.96584(14) 0.65970(13) 0.0271(6) Uani 1 1 d . . . . . H37 H 1.055(2) 1.0085(16) 0.6741(14) 0.025(7) Uiso 1 1 d . . . . . C38 C 0.9411(2) 0.93562(13) 0.69162(12) 0.0224(5) Uani 1 1 d . . . . . C39 C 0.9111(2) 0.77480(13) 0.59728(12) 0.0228(5) Uani 1 1 d . . . . . H39B H 0.963(2) 0.7529(15) 0.5709(14) 0.023(7) Uiso 1 1 d . . . . . H39A H 0.841(3) 0.7764(16) 0.5715(15) 0.032(8) Uiso 1 1 d . . . . . C40 C 0.8383(2) 0.64491(13) 0.62512(12) 0.0222(5) Uani 1 1 d . . . . . C41 C 0.7432(2) 0.64469(14) 0.58855(13) 0.0269(6) Uani 1 1 d . . . . . H41 H 0.703(2) 0.6854(16) 0.5850(15) 0.030(8) Uiso 1 1 d . . . . . C42 C 0.7097(2) 0.58805(15) 0.55664(14) 0.0315(6) Uani 1 1 d . . . . . H42 H 0.640(3) 0.5883(18) 0.5286(17) 0.048(10) Uiso 1 1 d . . . . . C43 C 0.7696(3) 0.53003(15) 0.56049(14) 0.0332(6) Uani 1 1 d . . . . . H43 H 0.744(3) 0.4905(19) 0.5368(17) 0.044(10) Uiso 1 1 d . . . . . C44 C 0.8630(3) 0.52908(14) 0.59662(15) 0.0341(7) Uani 1 1 d . . . . . H44 H 0.905(3) 0.4875(18) 0.5983(16) 0.041(9) Uiso 1 1 d . . . . . C45 C 0.8974(2) 0.58593(14) 0.62869(14) 0.0291(6) Uani 1 1 d . . . . . H45 H 0.961(3) 0.5847(17) 0.6562(16) 0.039(9) Uiso 1 1 d . . . . . C46 C 1.0052(2) 0.70208(13) 0.70446(13) 0.0257(5) Uani 1 1 d . . . . . C47 C 1.0027(3) 0.66283(15) 0.75959(14) 0.0344(7) Uani 1 1 d . . . . . H47 H 0.932(3) 0.6458(17) 0.7708(16) 0.038(9) Uiso 1 1 d . . . . . C48 C 1.0963(3) 0.64857(18) 0.79345(17) 0.0459(9) Uani 1 1 d . . . . . H48 H 1.092(4) 0.622(2) 0.834(2) 0.071(13) Uiso 1 1 d . . . . . C49 C 1.1931(3) 0.6738(2) 0.77385(19) 0.0537(11) Uani 1 1 d . . . . . H49 H 1.258(3) 0.6631(19) 0.7952(18) 0.050(10) Uiso 1 1 d . . . . . C50 C 1.1965(3) 0.7137(2) 0.7198(2) 0.0510(10) Uani 1 1 d . . . . . H50 H 1.255(3) 0.732(2) 0.7101(19) 0.051(11) Uiso 1 1 d . . . . . C51 C 1.1034(2) 0.72748(17) 0.68493(16) 0.0358(7) Uani 1 1 d . . . . . H51 H 1.108(3) 0.7529(17) 0.6480(16) 0.035(9) Uiso 1 1 d . . . . . C52 C 0.8945(2) 0.97327(13) 0.74767(13) 0.0244(5) Uani 1 1 d . . . . . H52B H 0.839(2) 1.0048(16) 0.7309(14) 0.028(8) Uiso 1 1 d . . . . . H52A H 0.953(3) 1.0011(16) 0.7703(15) 0.030(8) Uiso 1 1 d . . . . . C53 C 0.7499(2) 0.97514(12) 0.85456(12) 0.0231(5) Uani 1 1 d . . . . . C54 C 0.7852(2) 1.03948(14) 0.86873(16) 0.0330(7) Uani 1 1 d . . . . . H54 H 0.848(3) 1.0567(18) 0.8539(16) 0.042(9) Uiso 1 1 d . . . . . C55 C 0.7234(3) 1.08125(15) 0.90584(17) 0.0379(7) Uani 1 1 d . . . . . H55 H 0.750(3) 1.125(2) 0.9148(18) 0.052(11) Uiso 1 1 d . . . . . C56 C 0.6255(2) 1.05992(15) 0.92900(14) 0.0309(6) Uani 1 1 d . . . . . H56 H 0.579(3) 1.0918(17) 0.9554(15) 0.036(9) Uiso 1 1 d . . . . . C57 C 0.5906(3) 0.99611(15) 0.91590(14) 0.0305(6) Uani 1 1 d . . . . . H57 H 0.523(3) 0.9823(15) 0.9278(14) 0.026(8) Uiso 1 1 d . . . . . C58 C 0.6529(2) 0.95396(14) 0.87891(13) 0.0270(6) Uani 1 1 d . . . . . H58 H 0.627(3) 0.9112(18) 0.8699(15) 0.037(9) Uiso 1 1 d . . . . . C59 C 0.9315(2) 0.88723(12) 0.85693(13) 0.0235(5) Uani 1 1 d . . . . . C60 C 0.9251(2) 0.89143(14) 0.92336(14) 0.0283(6) Uani 1 1 d . . . . . H60 H 0.868(2) 0.9136(15) 0.9413(14) 0.023(7) Uiso 1 1 d . . . . . C61 C 1.0037(3) 0.86300(16) 0.96266(15) 0.0348(7) Uani 1 1 d . . . . . H61 H 0.999(3) 0.8684(18) 1.0079(17) 0.043(10) Uiso 1 1 d . . . . . C62 C 1.0890(3) 0.82953(16) 0.93607(16) 0.0351(7) Uani 1 1 d . . . . . H62 H 1.143(3) 0.8108(18) 0.9621(17) 0.047(10) Uiso 1 1 d . . . . . C63 C 1.0961(2) 0.82422(16) 0.87034(16) 0.0344(7) Uani 1 1 d . . . . . H63 H 1.149(3) 0.8040(17) 0.8548(15) 0.031(8) Uiso 1 1 d . . . . . C64 C 1.0181(2) 0.85266(14) 0.83077(14) 0.0289(6) Uani 1 1 d . . . . . H64 H 1.023(3) 0.8498(16) 0.7843(16) 0.034(9) Uiso 1 1 d . . . . . 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 0.0220(4) 0.0173(4) 0.0246(4) -0.0005(3) 0.0031(3) -0.0025(3) P1 0.0239(3) 0.0159(3) 0.0237(3) -0.0002(2) 0.0045(2) -0.0020(2) P2 0.0226(3) 0.0177(3) 0.0240(3) 0.0004(2) 0.0014(2) 0.0017(2) P3 0.0230(3) 0.0161(3) 0.0209(3) 0.0002(2) 0.0026(2) 0.0016(2) P4 0.0227(3) 0.0156(3) 0.0248(3) -0.0019(2) 0.0025(2) -0.0006(2) C1 0.0212(12) 0.0178(12) 0.0236(12) -0.0031(9) 0.0053(9) 0.0003(9) C2 0.0280(13) 0.0217(13) 0.0221(12) -0.0039(10) 0.0037(10) -0.0024(10) C3 0.0390(16) 0.0328(16) 0.0245(13) 0.0016(12) -0.0043(12) -0.0067(13) C4 0.0358(16) 0.0399(17) 0.0301(15) -0.0038(13) -0.0059(12) -0.0140(13) C5 0.0338(15) 0.0245(14) 0.0289(14) -0.0051(11) 0.0035(11) -0.0105(11) C6 0.0245(12) 0.0212(12) 0.0228(12) -0.0043(10) 0.0053(10) -0.0019(10) C7 0.0262(13) 0.0183(12) 0.0240(12) -0.0013(10) 0.0033(10) -0.0050(10) C8 0.0280(13) 0.0133(11) 0.0286(13) -0.0008(10) 0.0071(10) -0.0027(10) C9 0.0303(14) 0.0336(15) 0.0301(15) -0.0020(12) 0.0039(11) 0.0023(12) C10 0.0291(15) 0.0346(17) 0.0457(18) -0.0021(14) 0.0032(13) 0.0065(13) C11 0.0369(16) 0.0259(15) 0.0437(17) -0.0059(13) 0.0165(14) 0.0000(12) C12 0.0466(18) 0.0243(14) 0.0320(15) -0.0019(12) 0.0138(13) -0.0015(13) C13 0.0372(16) 0.0196(13) 0.0308(14) 0.0004(11) 0.0077(12) 0.0014(12) C14 0.0259(13) 0.0204(12) 0.0236(12) -0.0011(10) 0.0051(10) 0.0030(10) C15 0.0286(15) 0.0231(14) 0.0521(19) 0.0054(13) -0.0036(13) -0.0032(12) C16 0.0387(17) 0.0228(15) 0.059(2) 0.0125(14) -0.0009(15) -0.0008(13) C17 0.0446(17) 0.0256(15) 0.0358(16) 0.0025(12) -0.0018(13) 0.0072(13) C18 0.0462(18) 0.0295(15) 0.0330(15) -0.0004(12) -0.0108(14) -0.0052(14) C19 0.0398(16) 0.0213(14) 0.0302(14) -0.0016(11) -0.0020(12) -0.0067(12) C20 0.0329(14) 0.0221(13) 0.0237(13) -0.0019(10) 0.0006(11) -0.0010(11) C21 0.0256(13) 0.0223(13) 0.0269(13) 0.0034(10) 0.0022(10) 0.0044(10) C22 0.0388(16) 0.0239(14) 0.0281(14) 0.0044(11) 0.0042(12) 0.0079(12) C23 0.055(2) 0.0353(17) 0.0288(15) 0.0069(13) 0.0125(14) 0.0199(15) C24 0.0369(17) 0.052(2) 0.0474(19) 0.0166(16) 0.0163(15) 0.0200(16) C25 0.0223(15) 0.063(2) 0.060(2) 0.0093(19) 0.0019(15) 0.0004(16) C26 0.0258(14) 0.0373(17) 0.0426(18) -0.0024(14) -0.0012(12) 0.0059(12) C27 0.0305(13) 0.0197(12) 0.0228(12) 0.0004(10) -0.0028(10) -0.0001(10) C28 0.0306(14) 0.0232(13) 0.0245(13) 0.0036(11) -0.0007(10) -0.0010(11) C29 0.0362(16) 0.0318(15) 0.0255(14) 0.0028(12) 0.0004(12) -0.0057(12) C30 0.0521(19) 0.0252(15) 0.0314(15) 0.0107(12) 0.0009(13) -0.0042(13) C31 0.053(2) 0.0263(16) 0.0424(18) 0.0088(13) 0.0018(15) 0.0119(14) C32 0.0357(16) 0.0283(15) 0.0384(16) 0.0067(13) 0.0052(13) 0.0074(13) C33 0.0209(11) 0.0177(12) 0.0232(12) 0.0026(10) -0.0012(9) -0.0010(9) C34 0.0226(12) 0.0210(13) 0.0216(12) 0.0024(10) -0.0023(9) -0.0022(10) C35 0.0315(14) 0.0337(15) 0.0191(12) -0.0007(11) 0.0049(11) -0.0070(12) C36 0.0300(14) 0.0360(16) 0.0303(14) -0.0013(12) 0.0070(12) -0.0157(12) C37 0.0286(13) 0.0252(14) 0.0276(13) -0.0012(11) -0.0005(11) -0.0105(11) C38 0.0231(12) 0.0204(12) 0.0236(12) 0.0023(10) -0.0004(10) -0.0012(10) C39 0.0288(13) 0.0200(12) 0.0198(12) -0.0006(10) 0.0037(10) -0.0021(10) C40 0.0266(13) 0.0183(12) 0.0220(12) -0.0002(10) 0.0074(10) -0.0009(10) C41 0.0295(14) 0.0231(13) 0.0282(14) -0.0023(11) 0.0036(11) 0.0036(11) C42 0.0332(15) 0.0314(15) 0.0300(14) -0.0063(12) 0.0035(12) -0.0039(12) C43 0.0461(17) 0.0215(14) 0.0322(15) -0.0052(12) 0.0053(13) -0.0023(12) C44 0.0472(18) 0.0173(13) 0.0379(16) -0.0004(12) 0.0038(13) 0.0060(13) C45 0.0348(15) 0.0216(13) 0.0311(14) -0.0001(11) 0.0016(12) 0.0036(11) C46 0.0296(14) 0.0222(13) 0.0252(13) -0.0052(10) -0.0020(10) 0.0076(11) C47 0.0476(18) 0.0269(15) 0.0286(15) -0.0031(12) -0.0054(13) 0.0089(13) C48 0.067(2) 0.0361(18) 0.0341(17) -0.0067(14) -0.0167(16) 0.0230(17) C49 0.052(2) 0.056(2) 0.053(2) -0.0228(18) -0.0257(18) 0.0310(19) C50 0.0252(16) 0.060(2) 0.068(3) -0.017(2) -0.0053(16) 0.0122(16) C51 0.0294(15) 0.0401(18) 0.0379(17) -0.0021(14) 0.0015(12) 0.0079(13) C52 0.0277(13) 0.0165(12) 0.0291(13) -0.0005(10) 0.0026(11) -0.0029(10) C53 0.0257(13) 0.0173(12) 0.0262(13) -0.0008(10) 0.0001(10) 0.0036(10) C54 0.0268(14) 0.0209(14) 0.0513(18) -0.0057(13) 0.0043(13) -0.0006(11) C55 0.0387(17) 0.0191(14) 0.056(2) -0.0111(14) 0.0017(14) 0.0047(12) C56 0.0342(15) 0.0260(14) 0.0325(15) -0.0034(12) 0.0032(12) 0.0101(12) C57 0.0347(15) 0.0274(14) 0.0297(14) 0.0024(11) 0.0072(12) 0.0039(12) C58 0.0357(15) 0.0193(13) 0.0262(13) -0.0009(10) 0.0035(11) -0.0018(11) C59 0.0268(13) 0.0141(11) 0.0296(13) -0.0015(10) 0.0021(10) -0.0036(10) C60 0.0322(14) 0.0240(14) 0.0289(14) 0.0007(11) 0.0042(11) 0.0034(12) C61 0.0428(17) 0.0337(16) 0.0281(15) 0.0042(12) 0.0025(13) 0.0034(13) C62 0.0333(15) 0.0305(16) 0.0414(17) 0.0047(13) -0.0053(13) 0.0036(13) C63 0.0287(15) 0.0310(16) 0.0435(17) -0.0053(13) 0.0003(13) 0.0101(12) C64 0.0289(14) 0.0274(14) 0.0304(14) -0.0052(11) 0.0024(11) 0.0019(11) 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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C33 Mg1 C1 129.18(10) . . C33 Mg1 P4 76.65(7) . . C1 Mg1 P4 143.91(7) . . C33 Mg1 P1 145.56(8) . . C1 Mg1 P1 76.88(7) . . P4 Mg1 P1 93.55(3) . . C33 Mg1 P3 73.32(7) . . C1 Mg1 P3 89.57(7) . . P4 Mg1 P3 124.98(4) . . P1 Mg1 P3 86.58(3) . . C33 Mg1 P2 88.14(7) . . C1 Mg1 P2 72.63(7) . . P4 Mg1 P2 85.40(3) . . P1 Mg1 P2 124.40(4) . . P3 Mg1 P2 137.24(4) . . C14 P1 C8 102.92(12) . . C14 P1 C7 104.65(12) . . C8 P1 C7 103.51(12) . . C14 P1 Mg1 132.59(9) . . C8 P1 Mg1 113.87(9) . . C7 P1 Mg1 95.02(9) . . C21 P2 C27 103.71(12) . . C21 P2 C20 105.04(13) . . C27 P2 C20 99.91(12) . . C21 P2 Mg1 119.18(9) . . C27 P2 Mg1 133.57(9) . . C20 P2 Mg1 86.11(9) . . C46 P3 C40 104.01(12) . . C46 P3 C39 104.77(13) . . C40 P3 C39 100.51(11) . . C46 P3 Mg1 118.85(9) . . C40 P3 Mg1 132.57(9) . . C39 P3 Mg1 87.97(9) . . C53 P4 C59 103.56(12) . . C53 P4 C52 103.98(12) . . C59 P4 C52 103.94(12) . . C53 P4 Mg1 130.36(9) . . C59 P4 Mg1 115.15(9) . . C52 P4 Mg1 95.87(9) . . C2 C1 C6 115.8(2) . . C2 C1 Mg1 122.64(18) . . C6 C1 Mg1 121.54(19) . . C3 C2 C1 122.5(2) . . C3 C2 C20 117.8(2) . . C1 C2 C20 119.7(2) . . C4 C3 C2 119.8(3) . . C4 C3 H3 119.6(18) . . C2 C3 H3 120.6(18) . . C3 C4 C5 120.0(3) . . C3 C4 H4 119(2) . . C5 C4 H4 121(2) . . C4 C5 C6 120.1(3) . . C4 C5 H5 123.4(18) . . C6 C5 H5 116.4(17) . . C5 C6 C1 121.8(2) . . C5 C6 C7 117.4(2) . . C1 C6 C7 120.8(2) . . C6 C7 P1 111.80(18) . . C6 C7 H7B 110.2(18) . . P1 C7 H7B 108.2(18) . . C6 C7 H7A 110.7(18) . . P1 C7 H7A 104.8(18) . . H7B C7 H7A 111(3) . . C13 C8 C9 118.8(2) . . C13 C8 P1 121.2(2) . . C9 C8 P1 119.7(2) . . C10 C9 C8 120.5(3) . . C10 C9 H9 117.9(17) . . C8 C9 H9 121.4(17) . . C11 C10 C9 120.5(3) . . C11 C10 H10 123(2) . . C9 C10 H10 117(2) . . C10 C11 C12 119.4(3) . . C10 C11 H11 119(2) . . C12 C11 H11 121(2) . . C11 C12 C13 120.6(3) . . C11 C12 H12 118.6(17) . . C13 C12 H12 120.8(17) . . C12 C13 C8 120.2(3) . . C12 C13 H13 120.2(18) . . C8 C13 H13 119.6(18) . . C19 C14 C15 118.9(3) . . C19 C14 P1 118.2(2) . . C15 C14 P1 122.9(2) . . C16 C15 C14 120.2(3) . . C16 C15 H15 120(2) . . C14 C15 H15 120(2) . . C17 C16 C15 120.7(3) . . C17 C16 H16 119(2) . . C15 C16 H16 120(2) . . C16 C17 C18 119.2(3) . . C16 C17 H17 121(2) . . C18 C17 H17 120(2) . . C19 C18 C17 120.6(3) . . C19 C18 H18 119(2) . . C17 C18 H18 120(2) . . C18 C19 C14 120.5(3) . . C18 C19 H19 118(2) . . C14 C19 H19 122(2) . . C2 C20 P2 111.16(18) . . C2 C20 H20B 113.2(18) . . P2 C20 H20B 103.2(18) . . C2 C20 H20A 111.0(19) . . P2 C20 H20A 110.0(18) . . H20B C20 H20A 108(2) . . C26 C21 C22 118.2(3) . . C26 C21 P2 124.4(2) . . C22 C21 P2 117.2(2) . . C23 C22 C21 121.0(3) . . C23 C22 H22 120(2) . . C21 C22 H22 119(2) . . C24 C23 C22 120.0(3) . . C24 C23 H23 116(2) . . C22 C23 H23 124(2) . . C23 C24 C25 119.8(3) . . C23 C24 H24 119.1(15) . . C25 C24 H24 121.2(15) . . C24 C25 C26 120.4(3) . . C24 C25 H25 123(3) . . C26 C25 H25 116(3) . . C21 C26 C25 120.8(3) . . C21 C26 H26 118(2) . . C25 C26 H26 121(2) . . C32 C27 C28 118.2(3) . . C32 C27 P2 124.3(2) . . C28 C27 P2 117.5(2) . . C29 C28 C27 121.0(3) . . C29 C28 H28 123.2(19) . . C27 C28 H28 115.8(19) . . C30 C29 C28 119.7(3) . . C30 C29 H29 122(2) . . C28 C29 H29 119(2) . . C31 C30 C29 120.1(3) . . C31 C30 H30 118(2) . . C29 C30 H30 122(2) . . C30 C31 C32 120.2(3) . . C30 C31 H31 121(2) . . C32 C31 H31 118(2) . . C31 C32 C27 120.8(3) . . C31 C32 H32 123(2) . . C27 C32 H32 116(2) . . C34 C33 C38 115.6(2) . . C34 C33 Mg1 121.74(18) . . C38 C33 Mg1 122.41(18) . . C35 C34 C33 122.5(2) . . C35 C34 C39 118.4(2) . . C33 C34 C39 119.1(2) . . C34 C35 C36 120.1(3) . . C34 C35 H35 120.8(19) . . C36 C35 H35 119.1(19) . . C37 C36 C35 119.5(3) . . C37 C36 H36 122(2) . . C35 C36 H36 118(2) . . C36 C37 C38 120.1(2) . . C36 C37 H37 119.0(17) . . C38 C37 H37 120.9(17) . . C37 C38 C33 122.1(2) . . C37 C38 C52 116.9(2) . . C33 C38 C52 121.0(2) . . C34 C39 P3 111.04(17) . . C34 C39 H39B 112.3(18) . . P3 C39 H39B 110.4(17) . . C34 C39 H39A 112.7(18) . . P3 C39 H39A 102.9(18) . . H39B C39 H39A 107(2) . . C45 C40 C41 117.9(2) . . C45 C40 P3 123.9(2) . . C41 C40 P3 118.2(2) . . C42 C41 C40 120.9(3) . . C42 C41 H41 120.8(19) . . C40 C41 H41 118.2(19) . . C41 C42 C43 120.4(3) . . C41 C42 H42 121(2) . . C43 C42 H42 119(2) . . C44 C43 C42 119.6(3) . . C44 C43 H43 122(2) . . C42 C43 H43 119(2) . . C43 C44 C45 120.3(3) . . C43 C44 H44 118(2) . . C45 C44 H44 121(2) . . C44 C45 C40 120.9(3) . . C44 C45 H45 120(2) . . C40 C45 H45 119(2) . . C51 C46 C47 118.5(3) . . C51 C46 P3 124.2(2) . . C47 C46 P3 117.1(2) . . C48 C47 C46 120.6(3) . . C48 C47 H47 124(2) . . C46 C47 H47 115(2) . . C49 C48 C47 120.5(3) . . C49 C48 H48 120(3) . . C47 C48 H48 119(3) . . C48 C49 C50 119.5(3) . . C48 C49 H49 122(2) . . C50 C49 H49 119(2) . . C49 C50 C51 120.4(4) . . C49 C50 H50 119(3) . . C51 C50 H50 120(3) . . C50 C51 C46 120.4(3) . . C50 C51 H51 119(2) . . C46 C51 H51 120(2) . . C38 C52 P4 112.40(18) . . C38 C52 H52B 108.5(17) . . P4 C52 H52B 105.7(17) . . C38 C52 H52A 110.5(17) . . P4 C52 H52A 112.0(17) . . H52B C52 H52A 107(3) . . C58 C53 C54 118.7(2) . . C58 C53 P4 118.3(2) . . C54 C53 P4 122.9(2) . . C55 C54 C53 120.3(3) . . C55 C54 H54 117(2) . . C53 C54 H54 123(2) . . C54 C55 C56 120.5(3) . . C54 C55 H55 118(2) . . C56 C55 H55 121(2) . . C57 C56 C55 119.7(3) . . C57 C56 H56 120.5(19) . . C55 C56 H56 119.9(19) . . C56 C57 C58 119.9(3) . . C56 C57 H57 120.9(19) . . C58 C57 H57 119.0(19) . . C53 C58 C57 121.0(3) . . C53 C58 H58 121(2) . . C57 C58 H58 118(2) . . C60 C59 C64 118.2(3) . . C60 C59 P4 122.1(2) . . C64 C59 P4 119.4(2) . . C61 C60 C59 120.8(3) . . C61 C60 H60 120.0(18) . . C59 C60 H60 119.1(18) . . C62 C61 C60 120.2(3) . . C62 C61 H61 121(2) . . C60 C61 H61 119(2) . . C63 C62 C61 119.9(3) . . C63 C62 H62 119(2) . . C61 C62 H62 121(2) . . C62 C63 C64 120.3(3) . . C62 C63 H63 119(2) . . C64 C63 H63 121(2) . . C63 C64 C59 120.6(3) . . C63 C64 H64 121.1(19) . . C59 C64 H64 118.3(19) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg1 C33 2.183(3) . Mg1 C1 2.193(3) . Mg1 P4 2.6894(11) . Mg1 P1 2.6916(11) . Mg1 P3 2.8625(11) . Mg1 P2 2.9609(11) . P1 C14 1.827(3) . P1 C8 1.833(3) . P1 C7 1.839(3) . P2 C21 1.825(3) . P2 C27 1.833(3) . P2 C20 1.851(3) . P3 C46 1.823(3) . P3 C40 1.831(3) . P3 C39 1.845(3) . P4 C53 1.824(3) . P4 C59 1.831(3) . P4 C52 1.843(3) . C1 C2 1.408(4) . C1 C6 1.417(3) . C2 C3 1.397(4) . C2 C20 1.514(4) . C3 C4 1.381(4) . C3 H3 0.98(3) . C4 C5 1.385(4) . C4 H4 0.95(3) . C5 C6 1.397(4) . C5 H5 1.02(3) . C6 C7 1.517(4) . C7 H7B 0.96(3) . C7 H7A 0.99(3) . C8 C13 1.394(4) . C8 C9 1.397(4) . C9 C10 1.387(4) . C9 H9 0.96(3) . C10 C11 1.383(5) . C10 H10 0.92(3) . C11 C12 1.387(5) . C11 H11 0.97(4) . C12 C13 1.390(4) . C12 H12 0.97(3) . C13 H13 0.97(3) . C14 C19 1.389(4) . C14 C15 1.392(4) . C15 C16 1.390(4) . C15 H15 0.93(4) . C16 C17 1.381(5) . C16 H16 0.92(4) . C17 C18 1.386(4) . C17 H17 0.99(3) . C18 C19 1.384(4) . C18 H18 0.92(4) . C19 H19 0.96(4) . C20 H20B 0.98(3) . C20 H20A 0.99(3) . C21 C26 1.385(4) . C21 C22 1.400(4) . C22 C23 1.390(4) . C22 H22 0.98(4) . C23 C24 1.373(5) . C23 H23 0.95(4) . C24 C25 1.385(6) . C24 H24 0.99(3) . C25 C26 1.388(5) . C25 H25 0.81(4) . C26 H26 0.88(3) . C27 C32 1.393(4) . C27 C28 1.399(4) . C28 C29 1.391(4) . C28 H28 0.97(3) . C29 C30 1.385(4) . C29 H29 1.01(4) . C30 C31 1.381(5) . C30 H30 0.96(3) . C31 C32 1.389(4) . C31 H31 0.96(4) . C32 H32 0.94(4) . C33 C34 1.411(4) . C33 C38 1.415(3) . C34 C35 1.388(4) . C34 C39 1.525(4) . C35 C36 1.390(4) . C35 H35 0.96(3) . C36 C37 1.385(4) . C36 H36 0.93(3) . C37 C38 1.398(4) . C37 H37 0.98(3) . C38 C52 1.516(4) . C39 H39B 0.96(3) . C39 H39A 1.02(3) . C40 C45 1.397(4) . C40 C41 1.400(4) . C41 C42 1.381(4) . C41 H41 0.96(3) . C42 C43 1.386(4) . C42 H42 1.04(4) . C43 C44 1.379(5) . C43 H43 0.98(4) . C44 C45 1.389(4) . C44 H44 0.99(4) . C45 H45 0.98(3) . C46 C51 1.393(4) . C46 C47 1.396(4) . C47 C48 1.386(5) . C47 H47 0.98(4) . C48 C49 1.376(6) . C48 H48 1.01(4) . C49 C50 1.386(6) . C49 H49 0.94(4) . C50 C51 1.389(5) . C50 H50 0.85(4) . C51 H51 0.93(3) . C52 H52B 1.00(3) . C52 H52A 1.03(3) . C53 C58 1.385(4) . C53 C54 1.396(4) . C54 C55 1.384(4) . C54 H54 0.92(4) . C55 C56 1.387(4) . C55 H55 0.95(4) . C56 C57 1.381(4) . C56 H56 1.03(3) . C57 C58 1.391(4) . C57 H57 0.92(3) . C58 H58 0.94(3) . C59 C60 1.392(4) . C59 C64 1.402(4) . C60 C61 1.391(4) . C60 H60 0.93(3) . C61 C62 1.381(4) . C61 H61 0.95(4) . C62 C63 1.380(5) . C62 H62 0.94(4) . C63 C64 1.389(4) . C63 H63 0.85(3) . C64 H64 0.97(3) .