#------------------------------------------------------------------------------ #$Date: 2025-01-16 02:03:11 +0200 (Thu, 16 Jan 2025) $ #$Revision: 297345 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573698.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_1573698 _journal_paper_doi 10.1039/D4DT03495C _chemical_formula_moiety 'C48 H59 Mg N2 P, 0.5(C6 H14)' _chemical_formula_sum 'C51 H66 Mg N2 P' _chemical_formula_weight 762.33 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-12-05 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-12-06 deposited with the CCDC. 2025-01-15 downloaded from the CCDC. ; _cell_angle_alpha 76.930(3) _cell_angle_beta 89.321(3) _cell_angle_gamma 78.848(3) _cell_formula_units_Z 4 _cell_length_a 10.5976(7) _cell_length_b 19.2049(13) _cell_length_c 23.4676(17) _cell_measurement_reflns_used 9885 _cell_measurement_temperature 120.00 _cell_measurement_theta_max 52.84 _cell_measurement_theta_min 2.37 _cell_volume 4562.1(5) _computing_cell_refinement 'SAINT V8.40B (2016)' _computing_data_reduction 'SAINT V8.40B (2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 120.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0871 _diffrn_reflns_av_unetI/netI 0.1100 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 63230 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 57.170 _diffrn_reflns_theta_min 2.095 _diffrn_source_current 3.14 _diffrn_source_power 0.2194232 _diffrn_source_voltage 69.88 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.594 _exptl_absorpt_correction_T_max 0.7512 _exptl_absorpt_correction_T_min 0.5888 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1493 before and 0.0825 after correction. The Ratio of minimum to maximum transmission is 0.7838. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.110 _exptl_crystal_description block _exptl_crystal_F_000 1652 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.516 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1013 _refine_ls_number_reflns 18697 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.1479 _refine_ls_R_factor_gt 0.0753 _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^)+(0.1158P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1983 _refine_ls_wR_factor_ref 0.2347 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9965 _reflns_number_total 18697 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03495c2.cif _cod_data_source_block ga220824d_0m_a _cod_database_code 1573698 _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_max 0.988 _shelx_estimated_absorpt_t_min 0.977 _olex2_refinement_description ; 1.a Ternary CH refined with riding coordinates: C68(H68), C84(H84), C36(H36), C20(H20), C81(H81), C33(H33), C9(H9), C6(H6), C54(H54), C57(H57) 1.b Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C60(H60A,H60B), C99(H99A,H99B), C98(H98A,H98B), C100(H10D, H10E), C101(H10F,H10G) 1.c Aromatic/amide H refined with riding coordinates: C66(H66), C16(H16), C64(H64), C18(H18), C42(H42), C94(H94), C74(H74), C96(H96), C93(H93), C95(H95), C92(H92), C80(H80), C44(H44), C38(H38), C70(H70), C45(H45), C39(H39), C90(H90), C40(H40), C71(H71), C41(H41), C73(H73), C26(H26), C72(H72), C48(H48), C86(H86), C28(H28), C46(H46), C23(H23), C24(H24), C22(H22), C47(H47), C89(H89), C76(H76), C32(H32), C79(H79), C88(H88), C25(H25), C29(H29), C87(H87), C30(H30), C78(H78), C31(H31), C77(H77) 1.d Idealised Me refined as rotating group: C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C10(H10A,H10B, H10C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C82(H82A,H82B,H82C), C34(H34A,H34B,H34C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C7(H7A,H7B,H7C), C61(H61A,H61B, H61C), C83(H83A,H83B,H83C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C35(H35A, H35B,H35C), C97(H97A,H97B,H97C), C102(H10H,H10I,H10J) ; _shelx_res_file ; TITL Ga220824d_0m_a.res in P-1 ga220824d_0m_a.res created by SHELXL-2018/3 at 14:41:20 on 19-Nov-2024 REM Old TITL Ga220824d_0m in P-1 REM SHELXT solution in P-1: R1 0.211, Rweak 0.023, Alpha 0.059 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C101 Mg2 N4 P2 CELL 1.34138 10.5976 19.2049 23.4676 76.93 89.321 78.848 ZERR 4 0.0007 0.0013 0.0017 0.003 0.003 0.003 LATT 1 SFAC C H Mg N P DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP Mg 0.1421 0.1346 1045 DISP N 0.0241 0.0134 109.9 DISP P 0.2543 0.3332 2560.5 UNIT 204 264 4 8 4 L.S. 4 PLAN 10 SIZE 0.02 0.03 0.04 TEMP -153.15 CONF LIST 6 MORE -1 BOND $H fmap 2 acta OMIT 0 0 1 OMIT 4 3 9 OMIT 7 2 3 REM REM REM WGHT 0.115800 FVAR 0.40458 P1 5 0.317599 1.094927 0.855240 11.00000 0.03644 0.02711 = 0.05045 -0.01109 -0.00114 -0.00681 P2 5 0.607493 0.247829 0.675904 11.00000 0.04326 0.03612 = 0.04130 -0.01567 0.00043 -0.01361 MG1 3 0.229792 0.922120 0.876440 11.00000 0.04842 0.03629 = 0.04209 -0.01047 0.00811 -0.01678 MG2 3 0.712020 0.414349 0.668124 11.00000 0.05886 0.04185 = 0.03348 -0.01105 0.00796 -0.02222 N3 4 0.664142 0.396795 0.755456 11.00000 0.02435 0.02791 = 0.03307 -0.01014 0.00116 -0.00550 N1 4 0.275704 0.931589 0.789777 11.00000 0.02942 0.02244 = 0.04352 -0.00848 -0.00215 -0.00455 N2 4 0.290665 1.017606 0.837230 11.00000 0.03602 0.03113 = 0.04478 -0.01322 0.00228 -0.00831 N4 4 0.643513 0.319153 0.700642 11.00000 0.04244 0.03686 = 0.03479 -0.01511 0.00304 -0.01382 C63 1 0.781078 0.418907 0.836164 11.00000 0.02596 0.02851 = 0.03364 -0.00567 0.00005 -0.00665 C69 1 0.324429 0.542637 0.792888 11.00000 0.02136 0.03755 = 0.03364 -0.01219 -0.00442 -0.00603 C67 1 0.563117 0.486770 0.809464 11.00000 0.02458 0.02463 = 0.03328 -0.00724 0.00309 -0.00572 C62 1 0.666806 0.432727 0.801632 11.00000 0.02689 0.02713 = 0.03021 -0.00783 -0.00053 -0.00695 C15 1 0.376985 0.833882 0.743155 11.00000 0.02504 0.02757 = 0.03516 -0.00218 0.00009 -0.00899 C66 1 0.571799 0.523111 0.853527 11.00000 0.02170 0.02516 = 0.03455 -0.00932 0.00142 -0.00242 AFIX 43 H66 2 0.500217 0.558728 0.859453 11.00000 -1.20000 AFIX 0 C49 1 0.625648 0.335085 0.753822 11.00000 0.02173 0.02889 = 0.03336 -0.00845 -0.00064 -0.00174 C65 1 0.681456 0.509365 0.889400 11.00000 0.02805 0.02684 = 0.03347 -0.00701 -0.00280 -0.00621 C68 1 0.444372 0.502426 0.769115 11.00000 0.02378 0.02719 = 0.03742 -0.00955 -0.00095 -0.00611 AFIX 13 H68 2 0.426011 0.453933 0.766909 11.00000 -1.20000 AFIX 0 C16 1 0.367771 0.791281 0.703865 11.00000 0.02550 0.02809 = 0.03564 -0.00165 0.00056 -0.00440 AFIX 43 H16 2 0.438677 0.753681 0.700903 11.00000 -1.20000 AFIX 0 C14 1 0.272956 0.890780 0.746696 11.00000 0.02432 0.02651 = 0.03800 -0.00377 0.00200 -0.00662 C91 1 0.989804 0.332842 0.877236 11.00000 0.02438 0.02649 = 0.03731 -0.01160 -0.00159 -0.00013 C84 1 0.895210 0.363027 0.824392 11.00000 0.02487 0.02948 = 0.03632 -0.01170 -0.00091 -0.00311 AFIX 13 H84 2 0.859678 0.320963 0.817426 11.00000 -1.20000 AFIX 0 C36 1 0.493325 0.820099 0.784858 11.00000 0.02427 0.02657 = 0.04402 -0.00984 -0.00148 -0.00677 AFIX 13 H36 2 0.512034 0.868919 0.785776 11.00000 -1.20000 AFIX 0 C64 1 0.785936 0.457487 0.879182 11.00000 0.02751 0.03146 = 0.03541 -0.00726 -0.00641 -0.00684 AFIX 43 H64 2 0.862737 0.448332 0.902418 11.00000 -1.20000 AFIX 0 C17 1 0.257731 0.801451 0.668204 11.00000 0.02714 0.03279 = 0.03109 -0.00577 0.00138 -0.00616 C18 1 0.155105 0.856267 0.673845 11.00000 0.02733 0.03662 = 0.03604 -0.00026 -0.00366 -0.00721 AFIX 43 H18 2 0.079051 0.863506 0.650470 11.00000 -1.20000 AFIX 0 C19 1 0.159759 0.901199 0.712731 11.00000 0.02738 0.02633 = 0.03675 -0.00250 -0.00111 -0.00517 C75 1 0.470517 0.540022 0.707085 11.00000 0.02915 0.03567 = 0.03421 -0.01014 -0.00115 -0.00071 C42 1 0.379858 0.735823 0.858158 11.00000 0.03212 0.03524 = 0.04222 -0.01243 -0.00161 -0.00712 AFIX 43 H42 2 0.335706 0.726755 0.826419 11.00000 -1.20000 AFIX 0 C21 1 -0.021543 0.932453 0.777909 11.00000 0.02716 0.03385 = 0.04262 -0.01119 -0.00155 -0.00041 C94 1 1.153699 0.278760 0.976445 11.00000 0.02990 0.03152 = 0.04046 -0.00790 -0.00647 0.00037 AFIX 43 H94 2 1.208914 0.261219 1.010349 11.00000 -1.20000 AFIX 0 C37 1 0.462227 0.785000 0.847348 11.00000 0.02638 0.02703 = 0.03873 -0.01057 -0.00304 0.00211 C43 1 0.613590 0.777340 0.764076 11.00000 0.02423 0.03366 = 0.04140 -0.01147 -0.00249 -0.00883 C27 1 -0.048006 0.985928 0.667922 11.00000 0.02962 0.03067 = 0.04748 -0.00230 -0.00080 -0.00045 C74 1 0.273828 0.615649 0.771011 11.00000 0.02892 0.03403 = 0.04511 -0.00906 -0.00109 -0.00491 AFIX 43 H74 2 0.314957 0.642821 0.739934 11.00000 -1.20000 AFIX 0 C50 1 0.566125 0.287159 0.805171 11.00000 0.03197 0.02894 = 0.03511 -0.00629 0.00167 -0.00914 C51 1 0.559817 0.312281 0.862628 11.00000 0.03819 0.03432 = 0.03480 -0.00594 0.00615 -0.01055 AFIX 137 H51A 2 0.508049 0.361684 0.856416 11.00000 -1.50000 H51B 2 0.647015 0.312228 0.876106 11.00000 -1.50000 H51C 2 0.520342 0.279045 0.892211 11.00000 -1.50000 AFIX 0 C85 1 0.959257 0.393312 0.768293 11.00000 0.02447 0.03999 = 0.03522 -0.01080 -0.00207 -0.00361 C1 1 0.309473 0.996445 0.786188 11.00000 0.02357 0.02932 = 0.04730 -0.00656 -0.00283 -0.00319 C96 1 0.949073 0.294430 0.928993 11.00000 0.02465 0.03523 = 0.05064 -0.00608 -0.00118 -0.00847 AFIX 43 H96 2 0.863383 0.286242 0.930850 11.00000 -1.20000 AFIX 0 C20 1 0.045097 0.958765 0.721531 11.00000 0.02905 0.02876 = 0.04305 -0.00864 -0.00245 -0.00412 AFIX 13 H20 2 0.080509 1.001679 0.726649 11.00000 -1.20000 AFIX 0 C93 1 1.197437 0.315601 0.925180 11.00000 0.02660 0.03886 = 0.04838 -0.01002 -0.00555 -0.00814 AFIX 43 H93 2 1.283870 0.322554 0.923606 11.00000 -1.20000 AFIX 0 C81 1 0.685282 0.545750 0.940110 11.00000 0.03314 0.04084 = 0.03796 -0.01600 -0.00672 -0.00046 AFIX 13 H81 2 0.606085 0.584616 0.936647 11.00000 -1.20000 AFIX 0 C95 1 1.029908 0.267610 0.978151 11.00000 0.03954 0.03530 = 0.03981 -0.00654 -0.00094 -0.00730 AFIX 43 H95 2 0.999403 0.241400 1.013160 11.00000 -1.20000 AFIX 0 C92 1 1.116885 0.342730 0.875745 11.00000 0.02525 0.03388 = 0.04391 -0.00871 -0.00012 -0.00493 AFIX 43 H92 2 1.148433 0.368182 0.840684 11.00000 -1.20000 AFIX 0 C80 1 0.557263 0.587385 0.695409 11.00000 0.04174 0.03737 = 0.03945 -0.00401 0.00163 -0.00148 AFIX 43 H80 2 0.603480 0.595531 0.726941 11.00000 -1.20000 AFIX 0 C44 1 0.662622 0.704881 0.789405 11.00000 0.02973 0.03901 = 0.04752 -0.00904 -0.00064 -0.00662 AFIX 43 H44 2 0.621027 0.680171 0.821643 11.00000 -1.20000 AFIX 0 C33 1 0.253947 0.755806 0.623801 11.00000 0.03597 0.05092 = 0.03883 -0.01466 -0.00480 -0.00016 AFIX 13 H33 2 0.325451 0.712338 0.634740 11.00000 -1.20000 AFIX 0 C38 1 0.522690 0.798366 0.895038 11.00000 0.02510 0.04191 = 0.05075 -0.01967 -0.00150 -0.00269 AFIX 43 H38 2 0.577530 0.832908 0.888869 11.00000 -1.20000 AFIX 0 C70 1 0.260973 0.504568 0.838283 11.00000 0.03008 0.04389 = 0.04231 -0.00795 -0.00232 -0.00629 AFIX 43 H70 2 0.294083 0.454299 0.854047 11.00000 -1.20000 AFIX 0 C9 1 0.416534 1.053517 0.923220 11.00000 0.03215 0.03293 = 0.04871 -0.01400 0.00220 -0.00886 AFIX 13 H9 2 0.376099 1.014598 0.947903 11.00000 -1.20000 AFIX 0 C45 1 0.772752 0.667761 0.767979 11.00000 0.03332 0.04295 = 0.06211 -0.01545 -0.00363 0.00364 AFIX 43 H45 2 0.805027 0.617889 0.785564 11.00000 -1.20000 AFIX 0 C39 1 0.503297 0.761550 0.951456 11.00000 0.03607 0.05826 = 0.03760 -0.02246 -0.00603 0.00522 AFIX 43 H39 2 0.546452 0.770595 0.983492 11.00000 -1.20000 AFIX 0 C90 1 0.984661 0.463359 0.755833 11.00000 0.03693 0.04399 = 0.04309 -0.01074 0.00172 -0.00655 AFIX 43 H90 2 0.957195 0.494493 0.781675 11.00000 -1.20000 AFIX 0 C12 1 0.168136 0.867683 0.956261 11.00000 0.03255 0.04044 = 0.04564 -0.00802 0.00310 -0.00674 AFIX 23 H12A 2 0.075004 0.887219 0.958153 11.00000 -1.20000 H12B 2 0.177117 0.815811 0.954903 11.00000 -1.20000 AFIX 0 C40 1 0.422593 0.712082 0.961928 11.00000 0.04238 0.04342 = 0.03398 -0.00648 0.00165 0.00291 AFIX 43 H40 2 0.409775 0.687184 1.000755 11.00000 -1.20000 AFIX 0 C53 1 0.426181 0.286997 0.787127 11.00000 0.03865 0.03997 = 0.04534 -0.00964 0.00293 -0.01855 AFIX 137 H53A 2 0.386521 0.257821 0.819555 11.00000 -1.50000 H53B 2 0.426591 0.265959 0.752758 11.00000 -1.50000 H53C 2 0.376833 0.337107 0.777643 11.00000 -1.50000 AFIX 0 C52 1 0.645667 0.208738 0.818514 11.00000 0.05006 0.02906 = 0.04320 -0.00593 -0.00061 -0.00836 AFIX 137 H52A 2 0.736269 0.209829 0.825274 11.00000 -1.50000 H52B 2 0.637736 0.186765 0.785211 11.00000 -1.50000 H52C 2 0.613540 0.179791 0.853536 11.00000 -1.50000 AFIX 0 C71 1 0.151529 0.538175 0.860740 11.00000 0.03104 0.06001 = 0.04449 -0.00941 0.00713 -0.01207 AFIX 43 H71 2 0.109719 0.510937 0.891506 11.00000 -1.20000 AFIX 0 C41 1 0.361344 0.699494 0.915451 11.00000 0.04459 0.03288 = 0.04096 -0.00439 0.00380 -0.00701 AFIX 43 H41 2 0.305351 0.665562 0.922150 11.00000 -1.20000 AFIX 0 C73 1 0.163424 0.649994 0.793846 11.00000 0.02927 0.03885 = 0.05929 -0.01374 -0.00408 -0.00148 AFIX 43 H73 2 0.130369 0.700322 0.778311 11.00000 -1.20000 AFIX 0 C26 1 -0.046902 0.862583 0.793929 11.00000 0.04064 0.03986 = 0.04800 -0.01006 0.00577 -0.00463 AFIX 43 H26 2 -0.019132 0.829020 0.770041 11.00000 -1.20000 AFIX 0 C2 1 0.364901 1.041252 0.731402 11.00000 0.03885 0.02954 = 0.04765 -0.00566 0.00230 -0.01083 C72 1 0.101656 0.611820 0.838682 11.00000 0.02320 0.05617 = 0.05339 -0.02461 0.00082 -0.00094 AFIX 43 H72 2 0.026378 0.635327 0.854270 11.00000 -1.20000 AFIX 0 C10 1 0.422344 1.112524 0.957093 11.00000 0.03326 0.03601 = 0.05718 -0.01518 -0.00032 -0.00683 AFIX 137 H10A 2 0.447600 1.154653 0.930832 11.00000 -1.50000 H10B 2 0.485647 1.092971 0.989670 11.00000 -1.50000 H10C 2 0.337496 1.127626 0.972406 11.00000 -1.50000 AFIX 0 C48 1 0.678356 0.811468 0.717110 11.00000 0.03083 0.04607 = 0.05370 -0.00875 0.00382 -0.00419 AFIX 43 H48 2 0.645992 0.861097 0.698804 11.00000 -1.20000 AFIX 0 C4 1 0.277163 1.116911 0.711503 11.00000 0.05837 0.03347 = 0.04914 -0.00325 -0.00393 -0.00700 AFIX 137 H4A 2 0.190231 1.111080 0.702564 11.00000 -1.50000 H4B 2 0.311478 1.144488 0.676431 11.00000 -1.50000 H4C 2 0.273981 1.143281 0.742858 11.00000 -1.50000 AFIX 0 C60 1 0.777741 0.469063 0.589287 11.00000 0.04727 0.04809 = 0.03547 -0.00955 0.00799 -0.01127 AFIX 23 H60A 2 0.775012 0.519980 0.592138 11.00000 -1.20000 H60B 2 0.869386 0.446683 0.586775 11.00000 -1.20000 AFIX 0 C86 1 0.997988 0.349849 0.728505 11.00000 0.03429 0.05369 = 0.04300 -0.01895 0.00177 -0.00708 AFIX 43 H86 2 0.980110 0.302080 0.735677 11.00000 -1.20000 AFIX 0 C11 1 0.551449 1.019383 0.906996 11.00000 0.03477 0.03538 = 0.05287 -0.00883 0.00030 -0.00223 AFIX 137 H11A 2 0.544946 0.981444 0.886020 11.00000 -1.50000 H11B 2 0.605063 0.997789 0.942716 11.00000 -1.50000 H11C 2 0.590470 1.057124 0.881896 11.00000 -1.50000 AFIX 0 C3 1 0.379781 1.007264 0.678187 11.00000 0.04698 0.03665 = 0.04815 -0.00114 0.00359 -0.01450 AFIX 137 H3A 2 0.440024 0.960330 0.688176 11.00000 -1.50000 H3B 2 0.412966 1.039969 0.645753 11.00000 -1.50000 H3C 2 0.295896 0.999695 0.666502 11.00000 -1.50000 AFIX 0 C28 1 -0.174092 0.978319 0.669239 11.00000 0.03559 0.04907 = 0.05129 0.00104 -0.00440 -0.00915 AFIX 43 H28 2 -0.206986 0.954906 0.704751 11.00000 -1.20000 AFIX 0 C46 1 0.834721 0.702621 0.721804 11.00000 0.02413 0.06586 = 0.05997 -0.02726 0.00419 0.00099 AFIX 43 H46 2 0.909367 0.677085 0.707237 11.00000 -1.20000 AFIX 0 C23 1 -0.127441 0.957516 0.865339 11.00000 0.03191 0.06282 = 0.05134 -0.02357 0.00565 -0.00438 AFIX 43 H23 2 -0.154398 0.990485 0.889797 11.00000 -1.20000 AFIX 0 C24 1 -0.152389 0.888259 0.880250 11.00000 0.02790 0.06514 = 0.05008 -0.01180 0.00732 -0.00545 AFIX 43 H24 2 -0.196753 0.873219 0.914887 11.00000 -1.20000 AFIX 0 C5 1 0.500503 1.049796 0.748246 11.00000 0.04435 0.04126 = 0.05439 -0.00678 0.00876 -0.01723 AFIX 137 H5A 2 0.493632 1.079591 0.777395 11.00000 -1.50000 H5B 2 0.540809 1.073602 0.713339 11.00000 -1.50000 H5C 2 0.553167 1.001619 0.764698 11.00000 -1.50000 AFIX 0 C6 1 0.160735 1.127917 0.885314 11.00000 0.03580 0.03559 = 0.06236 -0.02149 -0.00586 0.00076 AFIX 13 H6 2 0.172882 1.169597 0.902240 11.00000 -1.20000 AFIX 0 C22 1 -0.062686 0.979599 0.814427 11.00000 0.03108 0.04478 = 0.05259 -0.01615 -0.00285 -0.00321 AFIX 43 H22 2 -0.046355 1.027738 0.804488 11.00000 -1.20000 AFIX 0 C47 1 0.787615 0.775193 0.696672 11.00000 0.03689 0.05980 = 0.05565 -0.00864 0.01231 -0.01032 AFIX 43 H47 2 0.830934 0.800059 0.665168 11.00000 -1.20000 AFIX 0 C54 1 0.523646 0.298232 0.605690 11.00000 0.05534 0.05332 = 0.04248 -0.01930 -0.00293 -0.01769 AFIX 13 H54 2 0.576328 0.333121 0.584212 11.00000 -1.20000 AFIX 0 C89 1 1.049940 0.488499 0.705891 11.00000 0.03852 0.05927 = 0.05179 0.00002 0.00305 -0.01639 AFIX 43 H89 2 1.067997 0.536253 0.698195 11.00000 -1.20000 AFIX 0 C76 1 0.404637 0.529299 0.660187 11.00000 0.04405 0.05716 = 0.04257 -0.01770 -0.00881 -0.00324 AFIX 43 H76 2 0.345499 0.497141 0.667065 11.00000 -1.20000 AFIX 0 C32 1 -0.003752 1.021724 0.615703 11.00000 0.03019 0.06113 = 0.05420 0.00344 -0.00210 -0.00335 AFIX 43 H32 2 0.082749 1.028561 0.613958 11.00000 -1.20000 AFIX 0 C57 1 0.766024 0.207106 0.650084 11.00000 0.05083 0.04700 = 0.05894 -0.02901 0.00979 -0.01379 AFIX 13 H57 2 0.749137 0.169405 0.629499 11.00000 -1.20000 AFIX 0 C13 1 0.232142 0.869633 1.014359 11.00000 0.03630 0.05826 = 0.04847 -0.00909 0.00258 -0.00694 AFIX 137 H13A 2 0.323227 0.846355 1.015574 11.00000 -1.50000 H13B 2 0.189118 0.843415 1.047201 11.00000 -1.50000 H13C 2 0.224780 0.920369 1.017245 11.00000 -1.50000 AFIX 0 C79 1 0.577091 0.622853 0.638297 11.00000 0.05645 0.04464 = 0.05077 -0.00048 0.01410 0.00017 AFIX 43 H79 2 0.636599 0.654786 0.631173 11.00000 -1.20000 AFIX 0 C88 1 1.088418 0.444167 0.667578 11.00000 0.03563 0.08569 = 0.03790 -0.00941 0.00542 -0.01768 AFIX 43 H88 2 1.133065 0.461272 0.633535 11.00000 -1.20000 AFIX 0 C8 1 0.108577 1.074732 0.934661 11.00000 0.03662 0.05274 = 0.07130 -0.02293 0.01202 -0.00661 AFIX 137 H8A 2 0.085846 1.035249 0.919256 11.00000 -1.50000 H8B 2 0.031963 1.100727 0.950220 11.00000 -1.50000 H8C 2 0.174636 1.054280 0.965998 11.00000 -1.50000 AFIX 0 C82 1 0.801731 0.581997 0.940516 11.00000 0.05788 0.05546 = 0.06147 -0.03304 -0.00249 -0.01855 AFIX 137 H82A 2 0.797169 0.605636 0.973579 11.00000 -1.50000 H82B 2 0.801603 0.618573 0.903841 11.00000 -1.50000 H82C 2 0.880973 0.544986 0.944387 11.00000 -1.50000 AFIX 0 C25 1 -0.112804 0.840940 0.844780 11.00000 0.04395 0.04813 = 0.05623 -0.00489 0.00689 -0.00954 AFIX 43 H25 2 -0.130329 0.793063 0.854862 11.00000 -1.20000 AFIX 0 C29 1 -0.254505 1.004179 0.619671 11.00000 0.03670 0.06523 = 0.05826 0.00011 -0.00970 -0.01226 AFIX 43 H29 2 -0.341263 0.997795 0.621445 11.00000 -1.20000 AFIX 0 C87 1 1.061979 0.375311 0.678818 11.00000 0.04070 0.07908 = 0.04473 -0.02820 0.00557 -0.01021 AFIX 43 H87 2 1.087820 0.344908 0.652275 11.00000 -1.20000 AFIX 0 C30 1 -0.209245 1.039069 0.567888 11.00000 0.04343 0.06647 = 0.05248 0.00425 -0.01517 -0.00214 AFIX 43 H30 2 -0.264231 1.056923 0.533925 11.00000 -1.20000 AFIX 0 C34 1 0.129786 0.727681 0.622485 11.00000 0.04112 0.09087 = 0.08191 -0.05444 -0.00572 -0.01315 AFIX 137 H34A 2 0.115389 0.699490 0.661534 11.00000 -1.50000 H34B 2 0.136151 0.696438 0.594420 11.00000 -1.50000 H34C 2 0.057715 0.768970 0.610653 11.00000 -1.50000 AFIX 0 C78 1 0.510797 0.611754 0.592269 11.00000 0.06904 0.06511 = 0.04334 -0.00162 0.00988 0.01876 AFIX 43 H78 2 0.524254 0.635871 0.553289 11.00000 -1.20000 AFIX 0 C55 1 0.507463 0.244465 0.568552 11.00000 0.07553 0.08056 = 0.05459 -0.02524 -0.00391 -0.02699 AFIX 137 H55A 2 0.592350 0.220308 0.558682 11.00000 -1.50000 H55B 2 0.458006 0.270753 0.532499 11.00000 -1.50000 H55C 2 0.461653 0.207847 0.590655 11.00000 -1.50000 AFIX 0 C31 1 -0.083538 1.047655 0.566085 11.00000 0.05087 0.07156 = 0.04581 0.01011 -0.00398 -0.00991 AFIX 43 H31 2 -0.051120 1.071510 0.530613 11.00000 -1.20000 AFIX 0 C77 1 0.423833 0.564957 0.603140 11.00000 0.06327 0.08777 = 0.03820 -0.01945 -0.00887 0.01198 AFIX 43 H77 2 0.377334 0.557302 0.571482 11.00000 -1.20000 AFIX 0 C59 1 0.854180 0.166014 0.703651 11.00000 0.05375 0.06104 = 0.07632 -0.03016 -0.00112 0.00392 AFIX 137 H59A 2 0.872487 0.200761 0.725733 11.00000 -1.50000 H59B 2 0.934967 0.140959 0.690548 11.00000 -1.50000 H59C 2 0.811205 0.130161 0.728771 11.00000 -1.50000 AFIX 0 C7 1 0.061984 1.160136 0.835066 11.00000 0.04683 0.05215 = 0.07960 -0.03012 -0.01303 0.00778 AFIX 137 H7A 2 0.093985 1.197783 0.806374 11.00000 -1.50000 H7B 2 -0.019160 1.181803 0.850221 11.00000 -1.50000 H7C 2 0.047553 1.121563 0.816254 11.00000 -1.50000 AFIX 0 C61 1 0.710804 0.471982 0.531632 11.00000 0.06553 0.07803 = 0.04187 -0.00995 -0.00022 -0.01134 AFIX 137 H61A 2 0.755635 0.497642 0.499193 11.00000 -1.50000 H61B 2 0.621452 0.497910 0.531233 11.00000 -1.50000 H61C 2 0.712166 0.422276 0.527295 11.00000 -1.50000 AFIX 0 C83 1 0.681430 0.490582 0.998314 11.00000 0.07382 0.06969 = 0.03693 -0.01659 0.00672 -0.01419 AFIX 137 H83A 2 0.761754 0.454224 1.004621 11.00000 -1.50000 H83B 2 0.608625 0.466240 0.997146 11.00000 -1.50000 H83C 2 0.671448 0.516019 1.030377 11.00000 -1.50000 AFIX 0 C58 1 0.836970 0.256916 0.607638 11.00000 0.05941 0.07894 = 0.06407 -0.02643 0.01364 -0.01585 AFIX 137 H58A 2 0.781881 0.280941 0.572748 11.00000 -1.50000 H58B 2 0.915990 0.228130 0.596270 11.00000 -1.50000 H58C 2 0.858864 0.293849 0.626481 11.00000 -1.50000 AFIX 0 C56 1 0.393800 0.340545 0.617818 11.00000 0.07748 0.07181 = 0.06922 -0.02099 -0.02643 0.00880 AFIX 137 H56A 2 0.341234 0.306525 0.638285 11.00000 -1.50000 H56B 2 0.350222 0.368436 0.580739 11.00000 -1.50000 H56C 2 0.405995 0.374030 0.642272 11.00000 -1.50000 AFIX 0 C35 1 0.280450 0.798010 0.563097 11.00000 0.10549 0.09517 = 0.04678 -0.01957 0.01596 -0.01713 AFIX 137 H35A 2 0.209304 0.839487 0.549924 11.00000 -1.50000 H35B 2 0.288374 0.765893 0.535659 11.00000 -1.50000 H35C 2 0.360719 0.815793 0.564664 11.00000 -1.50000 AFIX 0 C99 1 1.146818 0.256355 0.497967 11.00000 0.09661 0.11496 = 0.10950 0.00478 -0.02576 -0.03369 AFIX 23 H99A 2 1.063640 0.241171 0.494561 11.00000 -1.20000 H99B 2 1.162576 0.253721 0.539969 11.00000 -1.20000 AFIX 0 C97 1 1.024848 0.384721 0.486548 11.00000 0.11941 0.12164 = 0.15853 -0.05371 0.07275 -0.02682 AFIX 137 H97A 2 1.011068 0.432405 0.459012 11.00000 -1.50000 H97B 2 1.047511 0.390122 0.525469 11.00000 -1.50000 H97C 2 0.945858 0.364995 0.488448 11.00000 -1.50000 AFIX 0 C98 1 1.130825 0.334294 0.466465 11.00000 0.10338 0.16005 = 0.10458 0.00545 0.00188 -0.05266 AFIX 23 H98A 2 1.212391 0.350805 0.470720 11.00000 -1.20000 H98B 2 1.115732 0.337754 0.424277 11.00000 -1.20000 AFIX 0 C100 1 1.249370 0.201114 0.480005 11.00000 0.13198 0.15720 = 0.16565 -0.07429 -0.04834 -0.01581 AFIX 23 H10D 2 1.332620 0.216597 0.482392 11.00000 -1.20000 H10E 2 1.232357 0.202186 0.438395 11.00000 -1.20000 AFIX 0 C101 1 1.264463 0.123662 0.514019 11.00000 0.12975 0.12009 = 0.21382 0.01403 0.00328 -0.02679 AFIX 23 H10F 2 1.192506 0.101982 0.504090 11.00000 -1.20000 H10G 2 1.264453 0.121602 0.556554 11.00000 -1.20000 AFIX 0 C102 1 1.390993 0.082334 0.497862 11.00000 0.18250 0.22581 = 0.30868 -0.17074 -0.04539 0.00326 AFIX 137 H10H 2 1.397538 0.093403 0.455194 11.00000 -1.50000 H10I 2 1.395324 0.029879 0.512407 11.00000 -1.50000 H10J 2 1.462162 0.096920 0.515507 11.00000 -1.50000 AFIX 0 HKLF 4 REM Ga220824d_0m_a.res in P-1 REM wR2 = 0.2347, GooF = S = 1.057, Restrained GooF = 1.057 for all data REM R1 = 0.0753 for 9965 Fo > 4sig(Fo) and 0.1479 for all 18697 data REM 1013 parameters refined using 0 restraints END WGHT 0.1158 0.0000 REM Highest difference peak 0.516, deepest hole -0.424, 1-sigma level 0.067 Q1 1 0.7452 0.5772 0.6020 11.00000 0.05 0.52 Q2 1 0.4443 0.4252 0.7768 11.00000 0.05 0.47 Q3 1 1.1413 0.1844 0.5196 11.00000 0.05 0.41 Q4 1 1.1696 0.2551 0.4195 11.00000 0.05 0.38 Q5 1 1.2377 0.1360 0.4605 11.00000 0.05 0.38 Q6 1 1.0708 0.3139 0.5127 11.00000 0.05 0.38 Q7 1 1.3626 0.1490 0.4598 11.00000 0.05 0.36 Q8 1 0.7012 0.1699 0.5989 11.00000 0.05 0.30 Q9 1 0.3285 1.1109 0.8099 11.00000 0.05 0.29 Q10 1 0.5087 0.3654 0.5703 11.00000 0.05 0.29 ; _shelx_res_checksum 8365 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.31760(8) 1.09493(4) 0.85524(4) 0.0375(2) Uani 1 1 d . . . . . P2 P 0.60749(8) 0.24783(4) 0.67590(4) 0.0383(2) Uani 1 1 d . . . . . Mg1 Mg 0.22979(11) 0.92212(6) 0.87644(5) 0.0409(3) Uani 1 1 d . . . . . Mg2 Mg 0.71202(11) 0.41435(6) 0.66812(5) 0.0427(3) Uani 1 1 d . . . . . N3 N 0.6641(2) 0.39679(12) 0.75546(10) 0.0279(6) Uani 1 1 d . . . . . N1 N 0.2757(2) 0.93159(12) 0.78978(11) 0.0317(6) Uani 1 1 d . . . . . N2 N 0.2907(2) 1.01761(13) 0.83723(12) 0.0363(6) Uani 1 1 d . . . . . N4 N 0.6435(2) 0.31915(13) 0.70064(11) 0.0361(6) Uani 1 1 d . . . . . C63 C 0.7811(3) 0.41891(15) 0.83616(13) 0.0294(7) Uani 1 1 d . . . . . C69 C 0.3244(3) 0.54264(16) 0.79289(13) 0.0301(7) Uani 1 1 d . . . . . C67 C 0.5631(3) 0.48677(15) 0.80946(13) 0.0273(7) Uani 1 1 d . . . . . C62 C 0.6668(3) 0.43273(15) 0.80163(12) 0.0276(7) Uani 1 1 d . . . . . C15 C 0.3770(3) 0.83388(15) 0.74316(13) 0.0295(7) Uani 1 1 d . . . . . C66 C 0.5718(3) 0.52311(15) 0.85353(12) 0.0270(7) Uani 1 1 d . . . . . H66 H 0.500217 0.558728 0.859453 0.032 Uiso 1 1 calc R U . . . C49 C 0.6256(3) 0.33508(15) 0.75382(13) 0.0282(7) Uani 1 1 d . . . . . C65 C 0.6815(3) 0.50937(15) 0.88940(13) 0.0293(7) Uani 1 1 d . . . . . C68 C 0.4444(3) 0.50243(15) 0.76911(13) 0.0289(7) Uani 1 1 d . . . . . H68 H 0.426011 0.453933 0.766909 0.035 Uiso 1 1 calc R U . . . C16 C 0.3678(3) 0.79128(15) 0.70386(13) 0.0308(7) Uani 1 1 d . . . . . H16 H 0.438677 0.753681 0.700903 0.037 Uiso 1 1 calc R U . . . C14 C 0.2730(3) 0.89078(15) 0.74670(13) 0.0300(7) Uani 1 1 d . . . . . C91 C 0.9898(3) 0.33284(15) 0.87724(13) 0.0293(7) Uani 1 1 d . . . . . C84 C 0.8952(3) 0.36303(15) 0.82439(13) 0.0298(7) Uani 1 1 d . . . . . H84 H 0.859678 0.320963 0.817426 0.036 Uiso 1 1 calc R U . . . C36 C 0.4933(3) 0.82010(15) 0.78486(13) 0.0311(7) Uani 1 1 d . . . . . H36 H 0.512034 0.868919 0.785776 0.037 Uiso 1 1 calc R U . . . C64 C 0.7859(3) 0.45749(15) 0.87918(13) 0.0313(7) Uani 1 1 d . . . . . H64 H 0.862737 0.448332 0.902418 0.038 Uiso 1 1 calc R U . . . C17 C 0.2577(3) 0.80145(16) 0.66820(13) 0.0305(7) Uani 1 1 d . . . . . C18 C 0.1551(3) 0.85627(16) 0.67385(13) 0.0345(8) Uani 1 1 d . . . . . H18 H 0.079051 0.863506 0.650470 0.041 Uiso 1 1 calc R U . . . C19 C 0.1598(3) 0.90120(15) 0.71273(13) 0.0309(7) Uani 1 1 d . . . . . C75 C 0.4705(3) 0.54002(16) 0.70709(13) 0.0334(7) Uani 1 1 d . . . . . C42 C 0.3799(3) 0.73582(16) 0.85816(14) 0.0358(8) Uani 1 1 d . . . . . H42 H 0.335706 0.726755 0.826419 0.043 Uiso 1 1 calc R U . . . C21 C -0.0215(3) 0.93245(16) 0.77791(14) 0.0349(8) Uani 1 1 d . . . . . C94 C 1.1537(3) 0.27876(16) 0.97644(14) 0.0348(8) Uani 1 1 d . . . . . H94 H 1.208914 0.261219 1.010349 0.042 Uiso 1 1 calc R U . . . C37 C 0.4622(3) 0.78500(15) 0.84735(13) 0.0312(7) Uani 1 1 d . . . . . C43 C 0.6136(3) 0.77734(16) 0.76408(14) 0.0322(7) Uani 1 1 d . . . . . C27 C -0.0480(3) 0.98593(16) 0.66792(15) 0.0377(8) Uani 1 1 d . . . . . C74 C 0.2738(3) 0.61565(16) 0.77101(14) 0.0362(8) Uani 1 1 d . . . . . H74 H 0.314957 0.642821 0.739934 0.043 Uiso 1 1 calc R U . . . C50 C 0.5661(3) 0.28716(15) 0.80517(13) 0.0317(7) Uani 1 1 d . . . . . C51 C 0.5598(3) 0.31228(16) 0.86263(13) 0.0356(8) Uani 1 1 d . . . . . H51A H 0.508049 0.361684 0.856416 0.053 Uiso 1 1 calc R U . . . H51B H 0.647015 0.312228 0.876106 0.053 Uiso 1 1 calc R U . . . H51C H 0.520342 0.279045 0.892211 0.053 Uiso 1 1 calc R U . . . C85 C 0.9593(3) 0.39331(17) 0.76829(13) 0.0332(7) Uani 1 1 d . . . . . C1 C 0.3095(3) 0.99645(16) 0.78619(14) 0.0340(8) Uani 1 1 d . . . . . C96 C 0.9491(3) 0.29443(16) 0.92899(14) 0.0371(8) Uani 1 1 d . . . . . H96 H 0.863383 0.286242 0.930850 0.044 Uiso 1 1 calc R U . . . C20 C 0.0451(3) 0.95877(16) 0.72153(14) 0.0337(7) Uani 1 1 d . . . . . H20 H 0.080509 1.001679 0.726649 0.040 Uiso 1 1 calc R U . . . C93 C 1.1974(3) 0.31560(16) 0.92518(14) 0.0376(8) Uani 1 1 d . . . . . H93 H 1.283870 0.322554 0.923606 0.045 Uiso 1 1 calc R U . . . C81 C 0.6853(3) 0.54575(17) 0.94011(14) 0.0370(8) Uani 1 1 d . . . . . H81 H 0.606085 0.584616 0.936647 0.044 Uiso 1 1 calc R U . . . C95 C 1.0299(3) 0.26761(17) 0.97815(14) 0.0385(8) Uani 1 1 d . . . . . H95 H 0.999403 0.241400 1.013160 0.046 Uiso 1 1 calc R U . . . C92 C 1.1169(3) 0.34273(16) 0.87575(14) 0.0345(8) Uani 1 1 d . . . . . H92 H 1.148433 0.368182 0.840684 0.041 Uiso 1 1 calc R U . . . C80 C 0.5573(3) 0.58738(17) 0.69541(14) 0.0412(8) Uani 1 1 d . . . . . H80 H 0.603480 0.595531 0.726941 0.049 Uiso 1 1 calc R U . . . C44 C 0.6626(3) 0.70488(17) 0.78941(15) 0.0389(8) Uani 1 1 d . . . . . H44 H 0.621027 0.680171 0.821643 0.047 Uiso 1 1 calc R U . . . C33 C 0.2539(3) 0.75581(18) 0.62380(14) 0.0423(8) Uani 1 1 d . . . . . H33 H 0.325451 0.712338 0.634740 0.051 Uiso 1 1 calc R U . . . C38 C 0.5227(3) 0.79837(17) 0.89504(15) 0.0383(8) Uani 1 1 d . . . . . H38 H 0.577530 0.832908 0.888869 0.046 Uiso 1 1 calc R U . . . C70 C 0.2610(3) 0.50457(18) 0.83828(14) 0.0392(8) Uani 1 1 d . . . . . H70 H 0.294083 0.454299 0.854047 0.047 Uiso 1 1 calc R U . . . C9 C 0.4165(3) 1.05352(17) 0.92322(14) 0.0368(8) Uani 1 1 d . . . . . H9 H 0.376099 1.014598 0.947903 0.044 Uiso 1 1 calc R U . . . C45 C 0.7728(3) 0.66776(19) 0.76798(16) 0.0471(9) Uani 1 1 d . . . . . H45 H 0.805027 0.617889 0.785564 0.056 Uiso 1 1 calc R U . . . C39 C 0.5033(3) 0.76155(19) 0.95146(15) 0.0440(9) Uani 1 1 d . . . . . H39 H 0.546452 0.770595 0.983492 0.053 Uiso 1 1 calc R U . . . C90 C 0.9847(3) 0.46336(18) 0.75583(15) 0.0414(8) Uani 1 1 d . . . . . H90 H 0.957195 0.494493 0.781675 0.050 Uiso 1 1 calc R U . . . C12 C 0.1681(3) 0.86768(18) 0.95626(14) 0.0399(8) Uani 1 1 d . . . . . H12A H 0.075004 0.887219 0.958153 0.048 Uiso 1 1 calc R U . . . H12B H 0.177117 0.815811 0.954903 0.048 Uiso 1 1 calc R U . . . C40 C 0.4226(3) 0.71208(18) 0.96193(15) 0.0419(8) Uani 1 1 d . . . . . H40 H 0.409775 0.687184 1.000755 0.050 Uiso 1 1 calc R U . . . C53 C 0.4262(3) 0.28700(17) 0.78713(15) 0.0399(8) Uani 1 1 d . . . . . H53A H 0.386521 0.257821 0.819555 0.060 Uiso 1 1 calc R U . . . H53B H 0.426591 0.265959 0.752758 0.060 Uiso 1 1 calc R U . . . H53C H 0.376833 0.337107 0.777643 0.060 Uiso 1 1 calc R U . . . C52 C 0.6457(3) 0.20874(16) 0.81851(15) 0.0410(8) Uani 1 1 d . . . . . H52A H 0.736269 0.209829 0.825274 0.062 Uiso 1 1 calc R U . . . H52B H 0.637736 0.186765 0.785211 0.062 Uiso 1 1 calc R U . . . H52C H 0.613540 0.179791 0.853536 0.062 Uiso 1 1 calc R U . . . C71 C 0.1515(3) 0.5382(2) 0.86074(15) 0.0452(9) Uani 1 1 d . . . . . H71 H 0.109719 0.510937 0.891506 0.054 Uiso 1 1 calc R U . . . C41 C 0.3613(3) 0.69949(17) 0.91545(14) 0.0402(8) Uani 1 1 d . . . . . H41 H 0.305351 0.665562 0.922150 0.048 Uiso 1 1 calc R U . . . C73 C 0.1634(3) 0.64999(18) 0.79385(16) 0.0427(9) Uani 1 1 d . . . . . H73 H 0.130369 0.700322 0.778311 0.051 Uiso 1 1 calc R U . . . C26 C -0.0469(3) 0.86258(18) 0.79393(15) 0.0433(8) Uani 1 1 d . . . . . H26 H -0.019132 0.829020 0.770041 0.052 Uiso 1 1 calc R U . . . C2 C 0.3649(3) 1.04125(16) 0.73140(15) 0.0386(8) Uani 1 1 d . . . . . C72 C 0.1017(3) 0.61182(19) 0.83868(15) 0.0432(9) Uani 1 1 d . . . . . H72 H 0.026378 0.635327 0.854270 0.052 Uiso 1 1 calc R U . . . C10 C 0.4223(3) 1.11252(17) 0.95709(15) 0.0414(8) Uani 1 1 d . . . . . H10A H 0.447600 1.154653 0.930832 0.062 Uiso 1 1 calc R U . . . H10B H 0.485647 1.092971 0.989670 0.062 Uiso 1 1 calc R U . . . H10C H 0.337496 1.127626 0.972406 0.062 Uiso 1 1 calc R U . . . C48 C 0.6784(3) 0.81147(19) 0.71711(15) 0.0444(9) Uani 1 1 d . . . . . H48 H 0.645992 0.861097 0.698804 0.053 Uiso 1 1 calc R U . . . C4 C 0.2772(3) 1.11691(17) 0.71150(16) 0.0482(9) Uani 1 1 d . . . . . H4A H 0.190231 1.111080 0.702564 0.072 Uiso 1 1 calc R U . . . H4B H 0.311478 1.144488 0.676431 0.072 Uiso 1 1 calc R U . . . H4C H 0.273981 1.143281 0.742858 0.072 Uiso 1 1 calc R U . . . C60 C 0.7777(3) 0.46906(19) 0.58929(14) 0.0434(8) Uani 1 1 d . . . . . H60A H 0.775012 0.519980 0.592138 0.052 Uiso 1 1 calc R U . . . H60B H 0.869386 0.446683 0.586775 0.052 Uiso 1 1 calc R U . . . C86 C 0.9980(3) 0.34985(19) 0.72850(15) 0.0426(8) Uani 1 1 d . . . . . H86 H 0.980110 0.302080 0.735677 0.051 Uiso 1 1 calc R U . . . C11 C 0.5514(3) 1.01938(17) 0.90700(15) 0.0418(8) Uani 1 1 d . . . . . H11A H 0.544946 0.981444 0.886020 0.063 Uiso 1 1 calc R U . . . H11B H 0.605063 0.997789 0.942716 0.063 Uiso 1 1 calc R U . . . H11C H 0.590470 1.057124 0.881896 0.063 Uiso 1 1 calc R U . . . C3 C 0.3798(3) 1.00726(17) 0.67819(15) 0.0445(9) Uani 1 1 d . . . . . H3A H 0.440024 0.960330 0.688176 0.067 Uiso 1 1 calc R U . . . H3B H 0.412966 1.039969 0.645753 0.067 Uiso 1 1 calc R U . . . H3C H 0.295896 0.999695 0.666502 0.067 Uiso 1 1 calc R U . . . C28 C -0.1741(3) 0.97832(18) 0.66924(16) 0.0472(9) Uani 1 1 d . . . . . H28 H -0.206986 0.954906 0.704751 0.057 Uiso 1 1 calc R U . . . C46 C 0.8347(3) 0.7026(2) 0.72180(17) 0.0493(9) Uani 1 1 d . . . . . H46 H 0.909367 0.677085 0.707237 0.059 Uiso 1 1 calc R U . . . C23 C -0.1274(3) 0.9575(2) 0.86534(16) 0.0477(9) Uani 1 1 d . . . . . H23 H -0.154398 0.990485 0.889797 0.057 Uiso 1 1 calc R U . . . C24 C -0.1524(3) 0.8883(2) 0.88025(16) 0.0485(9) Uani 1 1 d . . . . . H24 H -0.196753 0.873219 0.914887 0.058 Uiso 1 1 calc R U . . . C5 C 0.5005(3) 1.04980(18) 0.74825(16) 0.0462(9) Uani 1 1 d . . . . . H5A H 0.493632 1.079591 0.777395 0.069 Uiso 1 1 calc R U . . . H5B H 0.540809 1.073602 0.713339 0.069 Uiso 1 1 calc R U . . . H5C H 0.553167 1.001619 0.764698 0.069 Uiso 1 1 calc R U . . . C6 C 0.1607(3) 1.12792(17) 0.88531(16) 0.0439(9) Uani 1 1 d . . . . . H6 H 0.172882 1.169597 0.902240 0.053 Uiso 1 1 calc R U . . . C22 C -0.0627(3) 0.97960(19) 0.81443(15) 0.0425(9) Uani 1 1 d . . . . . H22 H -0.046355 1.027738 0.804488 0.051 Uiso 1 1 calc R U . . . C47 C 0.7876(3) 0.7752(2) 0.69667(17) 0.0515(10) Uani 1 1 d . . . . . H47 H 0.830934 0.800059 0.665168 0.062 Uiso 1 1 calc R U . . . C54 C 0.5236(3) 0.29823(19) 0.60569(15) 0.0480(9) Uani 1 1 d . . . . . H54 H 0.576328 0.333121 0.584212 0.058 Uiso 1 1 calc R U . . . C89 C 1.0499(3) 0.4885(2) 0.70589(16) 0.0510(10) Uani 1 1 d . . . . . H89 H 1.067997 0.536253 0.698195 0.061 Uiso 1 1 calc R U . . . C76 C 0.4046(3) 0.5293(2) 0.66019(15) 0.0477(9) Uani 1 1 d . . . . . H76 H 0.345499 0.497141 0.667065 0.057 Uiso 1 1 calc R U . . . C32 C -0.0038(3) 1.0217(2) 0.61570(16) 0.0519(10) Uani 1 1 d . . . . . H32 H 0.082749 1.028561 0.613958 0.062 Uiso 1 1 calc R U . . . C57 C 0.7660(3) 0.20711(19) 0.65008(16) 0.0490(9) Uani 1 1 d . . . . . H57 H 0.749137 0.169405 0.629499 0.059 Uiso 1 1 calc R U . . . C13 C 0.2321(3) 0.8696(2) 1.01436(15) 0.0485(9) Uani 1 1 d . . . . . H13A H 0.323227 0.846355 1.015574 0.073 Uiso 1 1 calc R U . . . H13B H 0.189118 0.843415 1.047201 0.073 Uiso 1 1 calc R U . . . H13C H 0.224780 0.920369 1.017245 0.073 Uiso 1 1 calc R U . . . C79 C 0.5771(4) 0.62285(19) 0.63830(17) 0.0538(10) Uani 1 1 d . . . . . H79 H 0.636599 0.654786 0.631173 0.065 Uiso 1 1 calc R U . . . C88 C 1.0884(3) 0.4442(2) 0.66758(16) 0.0531(10) Uani 1 1 d . . . . . H88 H 1.133065 0.461272 0.633535 0.064 Uiso 1 1 calc R U . . . C8 C 0.1086(3) 1.0747(2) 0.93466(17) 0.0525(10) Uani 1 1 d . . . . . H8A H 0.085846 1.035249 0.919256 0.079 Uiso 1 1 calc R U . . . H8B H 0.031963 1.100727 0.950220 0.079 Uiso 1 1 calc R U . . . H8C H 0.174636 1.054280 0.965998 0.079 Uiso 1 1 calc R U . . . C82 C 0.8017(3) 0.5820(2) 0.94052(17) 0.0540(10) Uani 1 1 d . . . . . H82A H 0.797169 0.605636 0.973579 0.081 Uiso 1 1 calc R U . . . H82B H 0.801603 0.618573 0.903841 0.081 Uiso 1 1 calc R U . . . H82C H 0.880973 0.544986 0.944387 0.081 Uiso 1 1 calc R U . . . C25 C -0.1128(3) 0.8409(2) 0.84478(17) 0.0505(10) Uani 1 1 d . . . . . H25 H -0.130329 0.793063 0.854862 0.061 Uiso 1 1 calc R U . . . C29 C -0.2545(3) 1.0042(2) 0.61967(17) 0.0553(10) Uani 1 1 d . . . . . H29 H -0.341263 0.997795 0.621445 0.066 Uiso 1 1 calc R U . . . C87 C 1.0620(3) 0.3753(2) 0.67882(16) 0.0528(10) Uani 1 1 d . . . . . H87 H 1.087820 0.344908 0.652275 0.063 Uiso 1 1 calc R U . . . C30 C -0.2092(3) 1.0391(2) 0.56789(17) 0.0581(11) Uani 1 1 d . . . . . H30 H -0.264231 1.056923 0.533925 0.070 Uiso 1 1 calc R U . . . C34 C 0.1298(3) 0.7277(2) 0.62249(19) 0.0656(12) Uani 1 1 d . . . . . H34A H 0.115389 0.699490 0.661534 0.098 Uiso 1 1 calc R U . . . H34B H 0.136151 0.696438 0.594420 0.098 Uiso 1 1 calc R U . . . H34C H 0.057715 0.768970 0.610653 0.098 Uiso 1 1 calc R U . . . C78 C 0.5108(4) 0.6118(2) 0.59227(18) 0.0654(12) Uani 1 1 d . . . . . H78 H 0.524254 0.635871 0.553289 0.078 Uiso 1 1 calc R U . . . C55 C 0.5075(4) 0.2445(2) 0.56855(17) 0.0670(12) Uani 1 1 d . . . . . H55A H 0.592350 0.220308 0.558682 0.100 Uiso 1 1 calc R U . . . H55B H 0.458006 0.270753 0.532499 0.100 Uiso 1 1 calc R U . . . H55C H 0.461653 0.207847 0.590655 0.100 Uiso 1 1 calc R U . . . C31 C -0.0835(4) 1.0477(2) 0.56608(17) 0.0601(11) Uani 1 1 d . . . . . H31 H -0.051120 1.071510 0.530613 0.072 Uiso 1 1 calc R U . . . C77 C 0.4238(4) 0.5650(2) 0.60314(17) 0.0659(12) Uani 1 1 d . . . . . H77 H 0.377334 0.557302 0.571482 0.079 Uiso 1 1 calc R U . . . C59 C 0.8542(4) 0.1660(2) 0.70365(18) 0.0634(11) Uani 1 1 d . . . . . H59A H 0.872487 0.200761 0.725733 0.095 Uiso 1 1 calc R U . . . H59B H 0.934967 0.140959 0.690548 0.095 Uiso 1 1 calc R U . . . H59C H 0.811205 0.130161 0.728771 0.095 Uiso 1 1 calc R U . . . C7 C 0.0620(3) 1.1601(2) 0.83507(18) 0.0594(11) Uani 1 1 d . . . . . H7A H 0.093985 1.197783 0.806374 0.089 Uiso 1 1 calc R U . . . H7B H -0.019160 1.181803 0.850221 0.089 Uiso 1 1 calc R U . . . H7C H 0.047553 1.121563 0.816254 0.089 Uiso 1 1 calc R U . . . C61 C 0.7108(4) 0.4720(2) 0.53163(16) 0.0628(11) Uani 1 1 d . . . . . H61A H 0.755635 0.497642 0.499193 0.094 Uiso 1 1 calc R U . . . H61B H 0.621452 0.497910 0.531233 0.094 Uiso 1 1 calc R U . . . H61C H 0.712166 0.422276 0.527295 0.094 Uiso 1 1 calc R U . . . C83 C 0.6814(4) 0.4906(2) 0.99831(15) 0.0595(11) Uani 1 1 d . . . . . H83A H 0.761754 0.454224 1.004621 0.089 Uiso 1 1 calc R U . . . H83B H 0.608625 0.466240 0.997146 0.089 Uiso 1 1 calc R U . . . H83C H 0.671448 0.516019 1.030377 0.089 Uiso 1 1 calc R U . . . C58 C 0.8370(4) 0.2569(2) 0.60764(18) 0.0656(11) Uani 1 1 d . . . . . H58A H 0.781881 0.280941 0.572748 0.098 Uiso 1 1 calc R U . . . H58B H 0.915990 0.228130 0.596270 0.098 Uiso 1 1 calc R U . . . H58C H 0.858864 0.293849 0.626481 0.098 Uiso 1 1 calc R U . . . C56 C 0.3938(4) 0.3405(2) 0.61782(18) 0.0750(14) Uani 1 1 d . . . . . H56A H 0.341234 0.306525 0.638285 0.113 Uiso 1 1 calc R U . . . H56B H 0.350222 0.368436 0.580739 0.113 Uiso 1 1 calc R U . . . H56C H 0.405995 0.374030 0.642272 0.113 Uiso 1 1 calc R U . . . C35 C 0.2805(5) 0.7980(3) 0.56310(18) 0.0824(14) Uani 1 1 d . . . . . H35A H 0.209304 0.839487 0.549924 0.124 Uiso 1 1 calc R U . . . H35B H 0.288374 0.765893 0.535659 0.124 Uiso 1 1 calc R U . . . H35C H 0.360719 0.815793 0.564664 0.124 Uiso 1 1 calc R U . . . C99 C 1.1468(5) 0.2564(3) 0.4980(3) 0.110(2) Uani 1 1 d . . . . . H99A H 1.063640 0.241171 0.494561 0.132 Uiso 1 1 calc R U . . . H99B H 1.162576 0.253721 0.539969 0.132 Uiso 1 1 calc R U . . . C97 C 1.0248(6) 0.3847(3) 0.4865(3) 0.130(2) Uani 1 1 d . . . . . H97A H 1.011068 0.432405 0.459012 0.195 Uiso 1 1 calc R U . . . H97B H 1.047511 0.390122 0.525469 0.195 Uiso 1 1 calc R U . . . H97C H 0.945858 0.364995 0.488448 0.195 Uiso 1 1 calc R U . . . C98 C 1.1308(6) 0.3343(4) 0.4665(3) 0.125(2) Uani 1 1 d . . . . . H98A H 1.212391 0.350805 0.470720 0.150 Uiso 1 1 calc R U . . . H98B H 1.115732 0.337754 0.424277 0.150 Uiso 1 1 calc R U . . . C100 C 1.2494(7) 0.2011(4) 0.4800(3) 0.147(3) Uani 1 1 d . . . . . H10D H 1.332620 0.216597 0.482392 0.176 Uiso 1 1 calc R U . . . H10E H 1.232357 0.202186 0.438395 0.176 Uiso 1 1 calc R U . . . C101 C 1.2645(7) 0.1237(4) 0.5140(4) 0.163(3) Uani 1 1 d . . . . . H10F H 1.192506 0.101982 0.504090 0.195 Uiso 1 1 calc R U . . . H10G H 1.264453 0.121602 0.556554 0.195 Uiso 1 1 calc R U . . . C102 C 1.3910(9) 0.0823(5) 0.4979(5) 0.227(5) Uani 1 1 d . . . . . H10H H 1.397538 0.093403 0.455194 0.340 Uiso 1 1 calc R U . . . H10I H 1.395324 0.029879 0.512407 0.340 Uiso 1 1 calc R U . . . H10J H 1.462162 0.096920 0.515507 0.340 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0364(5) 0.0271(4) 0.0505(5) -0.0111(4) -0.0011(4) -0.0068(4) P2 0.0433(5) 0.0361(5) 0.0413(5) -0.0157(4) 0.0004(4) -0.0136(4) Mg1 0.0484(7) 0.0363(6) 0.0421(7) -0.0105(5) 0.0081(5) -0.0168(5) Mg2 0.0589(8) 0.0419(6) 0.0335(6) -0.0110(5) 0.0080(5) -0.0222(6) N3 0.0243(13) 0.0279(13) 0.0331(14) -0.0101(11) 0.0012(11) -0.0055(10) N1 0.0294(14) 0.0224(12) 0.0435(16) -0.0085(11) -0.0022(12) -0.0046(10) N2 0.0360(15) 0.0311(14) 0.0448(17) -0.0132(12) 0.0023(12) -0.0083(12) N4 0.0424(16) 0.0369(15) 0.0348(15) -0.0151(12) 0.0030(12) -0.0138(12) C63 0.0260(16) 0.0285(15) 0.0336(17) -0.0057(13) 0.0000(13) -0.0066(13) C69 0.0214(16) 0.0375(17) 0.0336(17) -0.0122(14) -0.0044(13) -0.0060(13) C67 0.0246(16) 0.0246(15) 0.0333(17) -0.0072(13) 0.0031(13) -0.0057(12) C62 0.0269(16) 0.0271(15) 0.0302(16) -0.0078(13) -0.0005(13) -0.0070(13) C15 0.0250(16) 0.0276(15) 0.0352(17) -0.0022(13) 0.0001(13) -0.0090(13) C66 0.0217(15) 0.0252(15) 0.0346(17) -0.0093(13) 0.0014(13) -0.0024(12) C49 0.0217(15) 0.0289(16) 0.0334(17) -0.0084(13) -0.0006(13) -0.0017(12) C65 0.0280(17) 0.0268(15) 0.0335(17) -0.0070(13) -0.0028(13) -0.0062(13) C68 0.0238(16) 0.0272(15) 0.0374(18) -0.0096(13) -0.0009(13) -0.0061(12) C16 0.0255(16) 0.0281(16) 0.0356(18) -0.0017(13) 0.0006(13) -0.0044(13) C14 0.0243(16) 0.0265(15) 0.0380(18) -0.0038(13) 0.0020(13) -0.0066(13) C91 0.0244(16) 0.0265(15) 0.0373(18) -0.0116(13) -0.0016(13) -0.0001(12) C84 0.0249(16) 0.0295(16) 0.0363(18) -0.0117(13) -0.0009(13) -0.0031(13) C36 0.0243(16) 0.0266(15) 0.0440(19) -0.0098(14) -0.0015(14) -0.0068(13) C64 0.0275(17) 0.0315(16) 0.0354(18) -0.0073(14) -0.0064(14) -0.0068(13) C17 0.0271(17) 0.0328(16) 0.0311(17) -0.0058(13) 0.0014(13) -0.0062(13) C18 0.0273(17) 0.0366(17) 0.0360(18) -0.0003(14) -0.0037(14) -0.0072(14) C19 0.0274(17) 0.0263(15) 0.0368(18) -0.0025(13) -0.0011(14) -0.0052(13) C75 0.0292(17) 0.0357(17) 0.0342(18) -0.0101(14) -0.0012(14) -0.0007(14) C42 0.0321(18) 0.0352(17) 0.0422(19) -0.0124(15) -0.0016(14) -0.0071(14) C21 0.0272(17) 0.0339(17) 0.0426(19) -0.0112(15) -0.0016(14) -0.0004(14) C94 0.0299(18) 0.0315(16) 0.0405(19) -0.0079(14) -0.0065(14) 0.0004(14) C37 0.0264(16) 0.0270(15) 0.0387(18) -0.0106(13) -0.0030(14) 0.0021(13) C43 0.0242(16) 0.0337(17) 0.0414(19) -0.0115(14) -0.0025(14) -0.0088(13) C27 0.0296(18) 0.0307(17) 0.047(2) -0.0023(15) -0.0008(15) -0.0005(14) C74 0.0289(18) 0.0340(17) 0.045(2) -0.0091(15) -0.0011(15) -0.0049(14) C50 0.0320(17) 0.0289(16) 0.0351(18) -0.0063(13) 0.0017(14) -0.0091(13) C51 0.0382(19) 0.0343(17) 0.0348(18) -0.0059(14) 0.0061(14) -0.0106(14) C85 0.0245(16) 0.0400(18) 0.0352(18) -0.0108(15) -0.0021(13) -0.0036(14) C1 0.0236(16) 0.0293(16) 0.047(2) -0.0066(15) -0.0028(14) -0.0032(13) C96 0.0247(17) 0.0352(17) 0.051(2) -0.0061(15) -0.0012(15) -0.0085(14) C20 0.0290(17) 0.0288(16) 0.0430(19) -0.0086(14) -0.0025(14) -0.0041(13) C93 0.0266(17) 0.0389(18) 0.048(2) -0.0100(16) -0.0056(15) -0.0081(14) C81 0.0331(18) 0.0408(18) 0.0380(19) -0.0160(15) -0.0067(15) -0.0005(15) C95 0.040(2) 0.0353(17) 0.0398(19) -0.0065(15) -0.0009(15) -0.0073(15) C92 0.0252(17) 0.0339(17) 0.044(2) -0.0087(15) -0.0001(14) -0.0049(13) C80 0.042(2) 0.0374(18) 0.039(2) -0.0040(15) 0.0016(16) -0.0015(15) C44 0.0297(18) 0.0390(18) 0.048(2) -0.0090(16) -0.0006(15) -0.0066(15) C33 0.0360(19) 0.051(2) 0.039(2) -0.0147(16) -0.0048(15) -0.0002(16) C38 0.0251(17) 0.0419(18) 0.051(2) -0.0197(16) -0.0015(15) -0.0027(14) C70 0.0301(18) 0.0439(19) 0.042(2) -0.0079(16) -0.0023(15) -0.0063(15) C9 0.0321(18) 0.0329(17) 0.049(2) -0.0140(15) 0.0022(15) -0.0089(14) C45 0.033(2) 0.043(2) 0.062(2) -0.0154(18) -0.0036(18) 0.0036(16) C39 0.0361(19) 0.058(2) 0.038(2) -0.0225(17) -0.0060(15) 0.0052(17) C90 0.0369(19) 0.044(2) 0.043(2) -0.0107(16) 0.0017(16) -0.0066(16) C12 0.0326(18) 0.0404(18) 0.046(2) -0.0080(16) 0.0031(15) -0.0067(15) C40 0.042(2) 0.043(2) 0.0340(19) -0.0065(15) 0.0017(15) 0.0029(16) C53 0.0386(19) 0.0400(18) 0.045(2) -0.0096(16) 0.0029(15) -0.0186(15) C52 0.050(2) 0.0291(17) 0.043(2) -0.0059(15) -0.0006(16) -0.0084(15) C71 0.0310(19) 0.060(2) 0.044(2) -0.0094(18) 0.0071(16) -0.0121(17) C41 0.045(2) 0.0329(17) 0.041(2) -0.0044(15) 0.0038(16) -0.0070(15) C73 0.0293(18) 0.0389(18) 0.059(2) -0.0137(17) -0.0041(17) -0.0015(15) C26 0.041(2) 0.0399(19) 0.048(2) -0.0101(16) 0.0058(16) -0.0046(16) C2 0.0388(19) 0.0295(16) 0.048(2) -0.0057(15) 0.0023(16) -0.0108(14) C72 0.0232(17) 0.056(2) 0.053(2) -0.0246(18) 0.0008(16) -0.0009(16) C10 0.0333(19) 0.0360(18) 0.057(2) -0.0152(16) -0.0003(16) -0.0068(14) C48 0.0308(19) 0.046(2) 0.054(2) -0.0088(17) 0.0038(16) -0.0042(16) C4 0.058(2) 0.0335(18) 0.049(2) -0.0033(16) -0.0039(18) -0.0070(16) C60 0.047(2) 0.048(2) 0.0355(19) -0.0095(16) 0.0080(16) -0.0113(17) C86 0.0343(19) 0.054(2) 0.043(2) -0.0189(17) 0.0018(16) -0.0071(16) C11 0.0348(19) 0.0354(18) 0.053(2) -0.0088(16) 0.0003(16) -0.0022(15) C3 0.047(2) 0.0367(18) 0.048(2) -0.0011(16) 0.0036(17) -0.0145(16) C28 0.036(2) 0.049(2) 0.051(2) 0.0010(17) -0.0044(17) -0.0092(16) C46 0.0241(18) 0.066(2) 0.060(2) -0.027(2) 0.0042(17) 0.0010(17) C23 0.0319(19) 0.063(2) 0.051(2) -0.0236(19) 0.0057(16) -0.0044(17) C24 0.0279(19) 0.065(3) 0.050(2) -0.012(2) 0.0073(16) -0.0054(17) C5 0.044(2) 0.0413(19) 0.054(2) -0.0068(17) 0.0088(17) -0.0172(16) C6 0.0358(19) 0.0356(18) 0.062(2) -0.0215(17) -0.0059(17) 0.0008(15) C22 0.0311(19) 0.045(2) 0.053(2) -0.0162(17) -0.0028(16) -0.0032(15) C47 0.037(2) 0.060(2) 0.056(2) -0.0086(19) 0.0123(17) -0.0103(18) C54 0.055(2) 0.053(2) 0.042(2) -0.0193(17) -0.0029(17) -0.0177(18) C89 0.039(2) 0.059(2) 0.052(2) 0.000(2) 0.0031(18) -0.0164(18) C76 0.044(2) 0.057(2) 0.043(2) -0.0177(18) -0.0088(17) -0.0032(17) C32 0.0302(19) 0.061(2) 0.054(2) 0.0034(19) -0.0021(17) -0.0033(17) C57 0.051(2) 0.047(2) 0.059(2) -0.0290(18) 0.0098(18) -0.0138(18) C13 0.036(2) 0.058(2) 0.048(2) -0.0091(18) 0.0026(16) -0.0069(17) C79 0.056(2) 0.045(2) 0.051(2) -0.0005(18) 0.0141(19) 0.0002(18) C88 0.036(2) 0.086(3) 0.038(2) -0.009(2) 0.0054(16) -0.018(2) C8 0.037(2) 0.053(2) 0.071(3) -0.023(2) 0.0120(18) -0.0066(17) C82 0.058(2) 0.055(2) 0.061(3) -0.033(2) -0.0025(19) -0.0186(19) C25 0.044(2) 0.048(2) 0.056(2) -0.0049(19) 0.0069(18) -0.0095(18) C29 0.037(2) 0.065(2) 0.058(3) 0.000(2) -0.0097(18) -0.0123(18) C87 0.041(2) 0.079(3) 0.045(2) -0.028(2) 0.0056(17) -0.010(2) C30 0.043(2) 0.066(3) 0.052(2) 0.004(2) -0.0152(19) -0.0021(19) C34 0.041(2) 0.091(3) 0.082(3) -0.054(3) -0.006(2) -0.013(2) C78 0.069(3) 0.065(3) 0.043(2) -0.002(2) 0.010(2) 0.019(2) C55 0.076(3) 0.081(3) 0.055(3) -0.025(2) -0.004(2) -0.027(2) C31 0.051(2) 0.072(3) 0.046(2) 0.010(2) -0.0040(19) -0.010(2) C77 0.063(3) 0.088(3) 0.038(2) -0.019(2) -0.009(2) 0.012(2) C59 0.054(2) 0.061(2) 0.076(3) -0.030(2) -0.001(2) 0.004(2) C7 0.047(2) 0.052(2) 0.080(3) -0.030(2) -0.013(2) 0.0078(18) C61 0.066(3) 0.078(3) 0.042(2) -0.010(2) -0.0002(19) -0.011(2) C83 0.074(3) 0.070(3) 0.037(2) -0.0166(19) 0.0067(19) -0.014(2) C58 0.059(3) 0.079(3) 0.064(3) -0.026(2) 0.014(2) -0.016(2) C56 0.077(3) 0.072(3) 0.069(3) -0.021(2) -0.026(2) 0.009(2) C35 0.105(4) 0.095(4) 0.047(3) -0.020(2) 0.016(2) -0.017(3) C99 0.097(4) 0.115(5) 0.110(5) 0.005(4) -0.026(4) -0.034(4) C97 0.119(5) 0.122(5) 0.159(7) -0.054(5) 0.073(5) -0.027(4) C98 0.103(5) 0.160(6) 0.105(5) 0.005(5) 0.002(4) -0.053(5) C100 0.132(6) 0.157(7) 0.166(7) -0.074(6) -0.048(5) -0.016(5) C101 0.130(6) 0.120(6) 0.214(9) 0.014(6) 0.003(6) -0.027(5) C102 0.182(9) 0.226(10) 0.309(14) -0.171(10) -0.045(9) 0.003(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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 0.1421 0.1346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2543 0.3332 '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 N2 P1 C9 99.48(13) . . ? N2 P1 C6 101.19(14) . . ? C9 P1 C6 101.07(15) . . ? N4 P2 C54 99.66(14) . . ? N4 P2 C57 102.22(14) . . ? C54 P2 C57 101.19(17) . . ? N1 Mg1 N2 64.94(10) . . ? N1 Mg1 C1 32.41(10) . . ? N1 Mg1 C12 153.33(13) . . ? N2 Mg1 C1 32.55(10) . . ? N2 Mg1 C12 141.73(13) . . ? C12 Mg1 C1 174.19(13) . . ? N3 Mg2 N4 64.62(10) . . ? N3 Mg2 C49 32.05(9) . . ? N3 Mg2 C60 156.81(13) . . ? N4 Mg2 C49 32.58(9) . . ? N4 Mg2 C60 138.57(13) . . ? C60 Mg2 C49 171.12(13) . . ? C62 N3 Mg2 136.77(19) . . ? C49 N3 Mg2 92.38(19) . . ? C49 N3 C62 130.8(3) . . ? C14 N1 Mg1 137.10(19) . . ? C1 N1 Mg1 92.4(2) . . ? C1 N1 C14 130.5(3) . . ? P1 N2 Mg1 138.93(17) . . ? C1 N2 P1 129.4(2) . . ? C1 N2 Mg1 91.68(18) . . ? P2 N4 Mg2 138.69(16) . . ? C49 N4 P2 129.6(2) . . ? C49 N4 Mg2 91.61(18) . . ? C62 C63 C84 118.9(3) . . ? C64 C63 C62 118.8(3) . . ? C64 C63 C84 122.2(2) . . ? C74 C69 C68 123.0(3) . . ? C74 C69 C70 117.8(3) . . ? C70 C69 C68 119.2(3) . . ? C62 C67 C68 118.1(3) . . ? C66 C67 C62 119.1(2) . . ? C66 C67 C68 122.8(3) . . ? C63 C62 N3 119.0(3) . . ? C67 C62 N3 120.8(2) . . ? C67 C62 C63 119.9(3) . . ? C16 C15 C14 118.9(3) . . ? C16 C15 C36 122.6(3) . . ? C14 C15 C36 118.4(3) . . ? C67 C66 H66 118.8 . . ? C67 C66 C65 122.4(3) . . ? C65 C66 H66 118.8 . . ? N3 C49 Mg2 55.57(15) . . ? N3 C49 N4 111.3(3) . . ? N3 C49 C50 125.4(3) . . ? N4 C49 Mg2 55.81(15) . . ? N4 C49 C50 123.2(3) . . ? C50 C49 Mg2 177.32(19) . . ? C66 C65 C64 117.6(3) . . ? C66 C65 C81 121.4(3) . . ? C64 C65 C81 120.9(2) . . ? C69 C68 C67 113.3(2) . . ? C69 C68 H68 106.3 . . ? C67 C68 H68 106.3 . . ? C75 C68 C69 112.4(2) . . ? C75 C68 C67 111.6(2) . . ? C75 C68 H68 106.3 . . ? C15 C16 H16 118.8 . . ? C15 C16 C17 122.4(3) . . ? C17 C16 H16 118.8 . . ? C15 C14 N1 120.0(2) . . ? C19 C14 N1 119.4(3) . . ? C19 C14 C15 120.1(3) . . ? C96 C91 C84 119.6(3) . . ? C96 C91 C92 117.6(3) . . ? C92 C91 C84 122.8(3) . . ? C63 C84 C91 112.6(2) . . ? C63 C84 H84 106.6 . . ? C63 C84 C85 110.7(2) . . ? C91 C84 H84 106.6 . . ? C85 C84 C91 113.2(2) . . ? C85 C84 H84 106.6 . . ? C15 C36 H36 106.7 . . ? C15 C36 C37 111.2(2) . . ? C37 C36 H36 106.7 . . ? C43 C36 C15 113.0(3) . . ? C43 C36 H36 106.7 . . ? C43 C36 C37 112.0(2) . . ? C63 C64 C65 122.1(3) . . ? C63 C64 H64 119.0 . . ? C65 C64 H64 119.0 . . ? C16 C17 C33 120.7(3) . . ? C18 C17 C16 117.6(3) . . ? C18 C17 C33 121.7(3) . . ? C17 C18 H18 118.9 . . ? C17 C18 C19 122.3(3) . . ? C19 C18 H18 118.9 . . ? C14 C19 C20 118.8(3) . . ? C18 C19 C14 118.6(3) . . ? C18 C19 C20 122.6(3) . . ? C80 C75 C68 122.0(3) . . ? C76 C75 C68 119.9(3) . . ? C76 C75 C80 118.1(3) . . ? C37 C42 H42 119.8 . . ? C37 C42 C41 120.5(3) . . ? C41 C42 H42 119.8 . . ? C26 C21 C20 122.1(3) . . ? C26 C21 C22 117.7(3) . . ? C22 C21 C20 120.1(3) . . ? C93 C94 H94 120.3 . . ? C95 C94 H94 120.3 . . ? C95 C94 C93 119.4(3) . . ? C42 C37 C36 121.3(3) . . ? C42 C37 C38 118.2(3) . . ? C38 C37 C36 120.4(3) . . ? C44 C43 C36 122.9(3) . . ? C44 C43 C48 117.7(3) . . ? C48 C43 C36 119.4(3) . . ? C28 C27 C20 123.4(3) . . ? C28 C27 C32 117.9(3) . . ? C32 C27 C20 118.6(3) . . ? C69 C74 H74 119.5 . . ? C69 C74 C73 120.9(3) . . ? C73 C74 H74 119.5 . . ? C51 C50 C49 115.4(2) . . ? C51 C50 C53 106.8(3) . . ? C51 C50 C52 106.6(2) . . ? C53 C50 C49 108.5(2) . . ? C52 C50 C49 109.5(3) . . ? C52 C50 C53 109.9(2) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C90 C85 C84 121.7(3) . . ? C90 C85 C86 118.0(3) . . ? C86 C85 C84 120.3(3) . . ? N1 C1 Mg1 55.19(16) . . ? N1 C1 N2 110.9(3) . . ? N1 C1 C2 125.2(3) . . ? N2 C1 Mg1 55.78(16) . . ? N2 C1 C2 123.8(3) . . ? C2 C1 Mg1 177.5(2) . . ? C91 C96 H96 119.2 . . ? C91 C96 C95 121.7(3) . . ? C95 C96 H96 119.2 . . ? C19 C20 C27 112.8(3) . . ? C19 C20 H20 106.6 . . ? C21 C20 C19 110.9(2) . . ? C21 C20 C27 112.9(2) . . ? C21 C20 H20 106.6 . . ? C27 C20 H20 106.6 . . ? C94 C93 H93 119.6 . . ? C94 C93 C92 120.8(3) . . ? C92 C93 H93 119.6 . . ? C65 C81 H81 107.7 . . ? C65 C81 C82 113.5(3) . . ? C65 C81 C83 110.2(3) . . ? C82 C81 H81 107.7 . . ? C82 C81 C83 109.9(3) . . ? C83 C81 H81 107.7 . . ? C94 C95 C96 120.1(3) . . ? C94 C95 H95 119.9 . . ? C96 C95 H95 119.9 . . ? C91 C92 H92 119.8 . . ? C93 C92 C91 120.4(3) . . ? C93 C92 H92 119.8 . . ? C75 C80 H80 119.5 . . ? C79 C80 C75 121.1(3) . . ? C79 C80 H80 119.5 . . ? C43 C44 H44 119.7 . . ? C43 C44 C45 120.5(3) . . ? C45 C44 H44 119.7 . . ? C17 C33 H33 107.3 . . ? C17 C33 C34 114.0(3) . . ? C17 C33 C35 110.3(3) . . ? C34 C33 H33 107.3 . . ? C34 C33 C35 110.4(3) . . ? C35 C33 H33 107.3 . . ? C37 C38 H38 119.8 . . ? C39 C38 C37 120.4(3) . . ? C39 C38 H38 119.8 . . ? C69 C70 H70 119.3 . . ? C71 C70 C69 121.4(3) . . ? C71 C70 H70 119.3 . . ? P1 C9 H9 109.2 . . ? C10 C9 P1 109.1(2) . . ? C10 C9 H9 109.2 . . ? C10 C9 C11 111.3(2) . . ? C11 C9 P1 108.8(2) . . ? C11 C9 H9 109.2 . . ? C44 C45 H45 119.7 . . ? C46 C45 C44 120.6(3) . . ? C46 C45 H45 119.7 . . ? C38 C39 H39 119.4 . . ? C40 C39 C38 121.2(3) . . ? C40 C39 H39 119.4 . . ? C85 C90 H90 119.6 . . ? C85 C90 C89 120.8(3) . . ? C89 C90 H90 119.6 . . ? Mg1 C12 H12A 107.2 . . ? Mg1 C12 H12B 107.2 . . ? H12A C12 H12B 106.9 . . ? C13 C12 Mg1 120.3(2) . . ? C13 C12 H12A 107.2 . . ? C13 C12 H12B 107.2 . . ? C39 C40 H40 120.6 . . ? C41 C40 C39 118.8(3) . . ? C41 C40 H40 120.6 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C70 C71 H71 119.8 . . ? C70 C71 C72 120.4(3) . . ? C72 C71 H71 119.8 . . ? C42 C41 H41 119.5 . . ? C40 C41 C42 121.0(3) . . ? C40 C41 H41 119.5 . . ? C74 C73 H73 119.7 . . ? C72 C73 C74 120.7(3) . . ? C72 C73 H73 119.7 . . ? C21 C26 H26 119.6 . . ? C21 C26 C25 120.8(3) . . ? C25 C26 H26 119.6 . . ? C4 C2 C1 109.8(3) . . ? C4 C2 C5 109.9(3) . . ? C3 C2 C1 115.6(3) . . ? C3 C2 C4 106.8(3) . . ? C3 C2 C5 106.7(3) . . ? C5 C2 C1 108.1(2) . . ? C71 C72 H72 120.6 . . ? C73 C72 C71 118.7(3) . . ? C73 C72 H72 120.6 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C43 C48 H48 119.2 . . ? C47 C48 C43 121.7(3) . . ? C47 C48 H48 119.2 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Mg2 C60 H60A 107.3 . . ? Mg2 C60 H60B 107.3 . . ? H60A C60 H60B 106.9 . . ? C61 C60 Mg2 120.0(2) . . ? C61 C60 H60A 107.3 . . ? C61 C60 H60B 107.3 . . ? C85 C86 H86 119.5 . . ? C87 C86 C85 120.9(3) . . ? C87 C86 H86 119.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C27 C28 H28 119.4 . . ? C27 C28 C29 121.2(3) . . ? C29 C28 H28 119.4 . . ? C45 C46 H46 120.3 . . ? C45 C46 C47 119.4(3) . . ? C47 C46 H46 120.3 . . ? C24 C23 H23 119.9 . . ? C24 C23 C22 120.2(4) . . ? C22 C23 H23 119.9 . . ? C23 C24 H24 120.2 . . ? C25 C24 C23 119.5(4) . . ? C25 C24 H24 120.2 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? P1 C6 H6 106.0 . . ? C8 C6 P1 117.8(2) . . ? C8 C6 H6 106.0 . . ? C7 C6 P1 109.0(3) . . ? C7 C6 H6 106.0 . . ? C7 C6 C8 111.3(3) . . ? C21 C22 C23 121.2(3) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C48 C47 C46 120.1(4) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? P2 C54 H54 109.1 . . ? C55 C54 P2 109.4(3) . . ? C55 C54 H54 109.1 . . ? C56 C54 P2 109.3(3) . . ? C56 C54 H54 109.1 . . ? C56 C54 C55 110.6(3) . . ? C90 C89 H89 119.9 . . ? C88 C89 C90 120.1(4) . . ? C88 C89 H89 119.9 . . ? C75 C76 H76 119.5 . . ? C75 C76 C77 120.9(4) . . ? C77 C76 H76 119.5 . . ? C27 C32 H32 119.4 . . ? C31 C32 C27 121.1(3) . . ? C31 C32 H32 119.4 . . ? P2 C57 H57 106.4 . . ? C59 C57 P2 108.9(3) . . ? C59 C57 H57 106.4 . . ? C58 C57 P2 118.1(3) . . ? C58 C57 H57 106.4 . . ? C58 C57 C59 109.9(3) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C80 C79 H79 119.9 . . ? C78 C79 C80 120.1(4) . . ? C78 C79 H79 119.9 . . ? C89 C88 H88 120.1 . . ? C87 C88 C89 119.7(4) . . ? C87 C88 H88 120.1 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C26 C25 H25 119.7 . . ? C24 C25 C26 120.5(4) . . ? C24 C25 H25 119.7 . . ? C28 C29 H29 119.8 . . ? C30 C29 C28 120.4(3) . . ? C30 C29 H29 119.8 . . ? C86 C87 H87 119.8 . . ? C88 C87 C86 120.4(4) . . ? C88 C87 H87 119.8 . . ? C29 C30 H30 120.5 . . ? C31 C30 C29 119.0(3) . . ? C31 C30 H30 120.5 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C79 C78 H78 120.2 . . ? C79 C78 C77 119.5(4) . . ? C77 C78 H78 120.2 . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C32 C31 H31 119.8 . . ? C30 C31 C32 120.3(4) . . ? C30 C31 H31 119.8 . . ? C76 C77 H77 119.9 . . ? C78 C77 C76 120.3(4) . . ? C78 C77 H77 119.9 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? H99A C99 H99B 107.0 . . ? C98 C99 H99A 107.5 . . ? C98 C99 H99B 107.5 . . ? C98 C99 C100 119.2(6) . . ? C100 C99 H99A 107.5 . . ? C100 C99 H99B 107.5 . . ? H97A C97 H97B 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C98 C97 H97A 109.5 . . ? C98 C97 H97B 109.5 . . ? C98 C97 H97C 109.5 . . ? C99 C98 H98A 108.5 . . ? C99 C98 H98B 108.5 . . ? C97 C98 C99 115.2(6) . . ? C97 C98 H98A 108.5 . . ? C97 C98 H98B 108.5 . . ? H98A C98 H98B 107.5 . . ? C99 C100 H10D 108.0 . . ? C99 C100 H10E 108.0 . . ? C99 C100 C101 117.4(7) . . ? H10D C100 H10E 107.2 . . ? C101 C100 H10D 108.0 . . ? C101 C100 H10E 108.0 . . ? C100 C101 H10F 110.2 . . ? C100 C101 H10G 110.2 . . ? C100 C101 C102 107.4(8) . . ? H10F C101 H10G 108.5 . . ? C102 C101 H10F 110.2 . . ? C102 C101 H10G 110.2 . . ? C101 C102 H10H 109.5 . . ? C101 C102 H10I 109.5 . . ? C101 C102 H10J 109.5 . . ? H10H C102 H10I 109.5 . . ? H10H C102 H10J 109.5 . . ? H10I C102 H10J 109.5 . . ? 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 P1 N2 1.708(3) . ? P1 C9 1.849(3) . ? P1 C6 1.852(4) . ? P2 N4 1.711(3) . ? P2 C54 1.850(3) . ? P2 C57 1.866(4) . ? Mg1 N1 2.061(3) . ? Mg1 N2 2.075(3) . ? Mg1 C1 2.509(3) . ? Mg1 C12 2.092(3) . ? Mg2 N3 2.074(3) . ? Mg2 N4 2.079(3) . ? Mg2 C49 2.512(3) . ? Mg2 C60 2.094(3) . ? N3 C62 1.413(4) . ? N3 C49 1.334(4) . ? N1 C14 1.416(4) . ? N1 C1 1.346(4) . ? N2 C1 1.350(4) . ? N4 C49 1.353(4) . ? C63 C62 1.413(4) . ? C63 C84 1.522(4) . ? C63 C64 1.387(4) . ? C69 C68 1.524(4) . ? C69 C74 1.381(4) . ? C69 C70 1.394(4) . ? C67 C62 1.400(4) . ? C67 C66 1.385(4) . ? C67 C68 1.524(4) . ? C15 C16 1.380(4) . ? C15 C14 1.410(4) . ? C15 C36 1.527(4) . ? C66 H66 0.9500 . ? C66 C65 1.390(4) . ? C49 C50 1.550(4) . ? C65 C64 1.397(4) . ? C65 C81 1.515(4) . ? C68 H68 1.0000 . ? C68 C75 1.520(4) . ? C16 H16 0.9500 . ? C16 C17 1.400(4) . ? C14 C19 1.404(4) . ? C91 C84 1.536(4) . ? C91 C96 1.382(4) . ? C91 C92 1.395(4) . ? C84 H84 1.0000 . ? C84 C85 1.522(4) . ? C36 H36 1.0000 . ? C36 C37 1.530(4) . ? C36 C43 1.516(4) . ? C64 H64 0.9500 . ? C17 C18 1.388(4) . ? C17 C33 1.511(4) . ? C18 H18 0.9500 . ? C18 C19 1.398(4) . ? C19 C20 1.523(4) . ? C75 C80 1.397(4) . ? C75 C76 1.385(4) . ? C42 H42 0.9500 . ? C42 C37 1.387(4) . ? C42 C41 1.398(4) . ? C21 C20 1.523(4) . ? C21 C26 1.387(4) . ? C21 C22 1.391(5) . ? C94 H94 0.9500 . ? C94 C93 1.375(4) . ? C94 C95 1.368(4) . ? C37 C38 1.393(4) . ? C43 C44 1.383(4) . ? C43 C48 1.395(4) . ? C27 C20 1.537(4) . ? C27 C28 1.371(4) . ? C27 C32 1.387(5) . ? C74 H74 0.9500 . ? C74 C73 1.392(4) . ? C50 C51 1.528(4) . ? C50 C53 1.548(4) . ? C50 C52 1.542(4) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C85 C90 1.389(4) . ? C85 C86 1.396(4) . ? C1 C2 1.554(4) . ? C96 H96 0.9500 . ? C96 C95 1.383(4) . ? C20 H20 1.0000 . ? C93 H93 0.9500 . ? C93 C92 1.387(4) . ? C81 H81 1.0000 . ? C81 C82 1.531(4) . ? C81 C83 1.533(5) . ? C95 H95 0.9500 . ? C92 H92 0.9500 . ? C80 H80 0.9500 . ? C80 C79 1.393(5) . ? C44 H44 0.9500 . ? C44 C45 1.396(5) . ? C33 H33 1.0000 . ? C33 C34 1.519(5) . ? C33 C35 1.524(5) . ? C38 H38 0.9500 . ? C38 C39 1.386(5) . ? C70 H70 0.9500 . ? C70 C71 1.375(4) . ? C9 H9 1.0000 . ? C9 C10 1.535(4) . ? C9 C11 1.535(4) . ? C45 H45 0.9500 . ? C45 C46 1.371(5) . ? C39 H39 0.9500 . ? C39 C40 1.378(5) . ? C90 H90 0.9500 . ? C90 C89 1.393(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.541(4) . ? C40 H40 0.9500 . ? C40 C41 1.366(4) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C71 H71 0.9500 . ? C71 C72 1.391(5) . ? C41 H41 0.9500 . ? C73 H73 0.9500 . ? C73 C72 1.376(5) . ? C26 H26 0.9500 . ? C26 C25 1.397(5) . ? C2 C4 1.541(4) . ? C2 C3 1.528(5) . ? C2 C5 1.543(4) . ? C72 H72 0.9500 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C48 H48 0.9500 . ? C48 C47 1.372(5) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C60 C61 1.520(5) . ? C86 H86 0.9500 . ? C86 C87 1.382(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C28 H28 0.9500 . ? C28 C29 1.387(5) . ? C46 H46 0.9500 . ? C46 C47 1.380(5) . ? C23 H23 0.9500 . ? C23 C24 1.373(5) . ? C23 C22 1.394(5) . ? C24 H24 0.9500 . ? C24 C25 1.372(5) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6 1.0000 . ? C6 C8 1.536(5) . ? C6 C7 1.522(5) . ? C22 H22 0.9500 . ? C47 H47 0.9500 . ? C54 H54 1.0000 . ? C54 C55 1.528(5) . ? C54 C56 1.516(5) . ? C89 H89 0.9500 . ? C89 C88 1.379(5) . ? C76 H76 0.9500 . ? C76 C77 1.391(5) . ? C32 H32 0.9500 . ? C32 C31 1.385(5) . ? C57 H57 1.0000 . ? C57 C59 1.539(5) . ? C57 C58 1.517(5) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C79 H79 0.9500 . ? C79 C78 1.373(6) . ? C88 H88 0.9500 . ? C88 C87 1.371(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C25 H25 0.9500 . ? C29 H29 0.9500 . ? C29 C30 1.378(5) . ? C87 H87 0.9500 . ? C30 H30 0.9500 . ? C30 C31 1.373(5) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C78 H78 0.9500 . ? C78 C77 1.390(6) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C31 H31 0.9500 . ? C77 H77 0.9500 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C99 C98 1.490(7) . ? C99 C100 1.493(8) . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C97 C98 1.481(8) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C100 H10D 0.9900 . ? C100 H10E 0.9900 . ? C100 C101 1.500(9) . ? C101 H10F 0.9900 . ? C101 H10G 0.9900 . ? C101 C102 1.511(10) . ? C102 H10H 0.9800 . ? C102 H10I 0.9800 . ? C102 H10J 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 N2 C1 Mg1 178.2(3) . . . . ? P1 N2 C1 N1 -179.8(2) . . . . ? P1 N2 C1 C2 1.1(4) . . . . ? P2 N4 C49 Mg2 -176.4(3) . . . . ? P2 N4 C49 N3 -178.6(2) . . . . ? P2 N4 C49 C50 0.6(4) . . . . ? Mg1 N1 C14 C15 -85.0(4) . . . . ? Mg1 N1 C14 C19 87.0(3) . . . . ? Mg1 N1 C1 N2 -2.1(2) . . . . ? Mg1 N1 C1 C2 177.0(2) . . . . ? Mg1 N2 C1 N1 2.1(2) . . . . ? Mg1 N2 C1 C2 -177.0(2) . . . . ? Mg2 N3 C62 C63 -86.4(3) . . . . ? Mg2 N3 C62 C67 87.0(3) . . . . ? Mg2 N3 C49 N4 2.3(2) . . . . ? Mg2 N3 C49 C50 -177.0(2) . . . . ? Mg2 N4 C49 N3 -2.3(2) . . . . ? Mg2 N4 C49 C50 177.0(2) . . . . ? N3 C49 C50 C51 -3.6(4) . . . . ? N3 C49 C50 C53 116.1(3) . . . . ? N3 C49 C50 C52 -124.0(3) . . . . ? N1 C14 C19 C18 -174.7(3) . . . . ? N1 C14 C19 C20 2.7(4) . . . . ? N1 C1 C2 C4 121.3(3) . . . . ? N1 C1 C2 C3 0.5(4) . . . . ? N1 C1 C2 C5 -118.9(3) . . . . ? N2 P1 C9 C10 -164.5(2) . . . . ? N2 P1 C9 C11 74.0(2) . . . . ? N2 P1 C6 C8 53.8(3) . . . . ? N2 P1 C6 C7 -74.2(3) . . . . ? N2 C1 C2 C4 -59.8(4) . . . . ? N2 C1 C2 C3 179.4(3) . . . . ? N2 C1 C2 C5 60.1(4) . . . . ? N4 P2 C54 C55 167.5(3) . . . . ? N4 P2 C54 C56 -71.2(3) . . . . ? N4 P2 C57 C59 73.9(3) . . . . ? N4 P2 C57 C58 -52.4(3) . . . . ? N4 C49 C50 C51 177.2(3) . . . . ? N4 C49 C50 C53 -63.1(3) . . . . ? N4 C49 C50 C52 56.9(3) . . . . ? C63 C84 C85 C90 45.0(4) . . . . ? C63 C84 C85 C86 -137.0(3) . . . . ? C69 C68 C75 C80 96.8(3) . . . . ? C69 C68 C75 C76 -81.3(4) . . . . ? C69 C74 C73 C72 -0.3(5) . . . . ? C69 C70 C71 C72 -0.4(5) . . . . ? C67 C66 C65 C64 0.9(4) . . . . ? C67 C66 C65 C81 -175.5(3) . . . . ? C67 C68 C75 C80 -31.8(4) . . . . ? C67 C68 C75 C76 150.1(3) . . . . ? C62 N3 C49 Mg2 179.7(3) . . . . ? C62 N3 C49 N4 -178.1(3) . . . . ? C62 N3 C49 C50 2.7(4) . . . . ? C62 C63 C84 C91 -158.3(3) . . . . ? C62 C63 C84 C85 73.8(3) . . . . ? C62 C63 C64 C65 0.1(4) . . . . ? C62 C67 C66 C65 1.9(4) . . . . ? C62 C67 C68 C69 161.4(3) . . . . ? C62 C67 C68 C75 -70.6(3) . . . . ? C15 C16 C17 C18 -0.6(4) . . . . ? C15 C16 C17 C33 177.2(3) . . . . ? C15 C14 C19 C18 -2.8(4) . . . . ? C15 C14 C19 C20 174.7(3) . . . . ? C15 C36 C37 C42 34.8(4) . . . . ? C15 C36 C37 C38 -149.3(3) . . . . ? C15 C36 C43 C44 -106.2(3) . . . . ? C15 C36 C43 C48 73.3(3) . . . . ? C66 C67 C62 N3 -177.0(3) . . . . ? C66 C67 C62 C63 -3.7(4) . . . . ? C66 C67 C68 C69 -18.0(4) . . . . ? C66 C67 C68 C75 110.1(3) . . . . ? C66 C65 C64 C63 -1.9(4) . . . . ? C66 C65 C81 C82 -129.2(3) . . . . ? C66 C65 C81 C83 107.0(3) . . . . ? C49 N3 C62 C63 94.1(4) . . . . ? C49 N3 C62 C67 -92.5(4) . . . . ? C68 C69 C74 C73 179.5(3) . . . . ? C68 C69 C70 C71 -179.2(3) . . . . ? C68 C67 C62 N3 3.6(4) . . . . ? C68 C67 C62 C63 176.9(2) . . . . ? C68 C67 C66 C65 -178.8(3) . . . . ? C68 C75 C80 C79 -178.2(3) . . . . ? C68 C75 C76 C77 177.9(3) . . . . ? C16 C15 C14 N1 175.0(3) . . . . ? C16 C15 C14 C19 3.1(4) . . . . ? C16 C15 C36 C37 -104.7(3) . . . . ? C16 C15 C36 C43 22.2(4) . . . . ? C16 C17 C18 C19 1.0(4) . . . . ? C16 C17 C33 C34 135.9(3) . . . . ? C16 C17 C33 C35 -99.2(4) . . . . ? C14 N1 C1 Mg1 178.5(3) . . . . ? C14 N1 C1 N2 176.4(3) . . . . ? C14 N1 C1 C2 -4.5(5) . . . . ? C14 C15 C16 C17 -1.4(4) . . . . ? C14 C15 C36 C37 72.8(3) . . . . ? C14 C15 C36 C43 -160.2(3) . . . . ? C14 C19 C20 C21 -75.2(3) . . . . ? C14 C19 C20 C27 157.0(3) . . . . ? C91 C84 C85 C90 -82.5(3) . . . . ? C91 C84 C85 C86 95.4(3) . . . . ? C91 C96 C95 C94 0.0(5) . . . . ? C84 C63 C62 N3 -3.0(4) . . . . ? C84 C63 C62 C67 -176.4(3) . . . . ? C84 C63 C64 C65 179.2(3) . . . . ? C84 C91 C96 C95 -178.5(3) . . . . ? C84 C91 C92 C93 178.6(3) . . . . ? C84 C85 C90 C89 176.3(3) . . . . ? C84 C85 C86 C87 -176.8(3) . . . . ? C36 C15 C16 C17 176.1(3) . . . . ? C36 C15 C14 N1 -2.6(4) . . . . ? C36 C15 C14 C19 -174.5(3) . . . . ? C36 C37 C38 C39 -174.2(3) . . . . ? C36 C43 C44 C45 179.1(3) . . . . ? C36 C43 C48 C47 180.0(3) . . . . ? C64 C63 C62 N3 176.2(3) . . . . ? C64 C63 C62 C67 2.7(4) . . . . ? C64 C63 C84 C91 22.5(4) . . . . ? C64 C63 C84 C85 -105.4(3) . . . . ? C64 C65 C81 C82 54.5(4) . . . . ? C64 C65 C81 C83 -69.3(4) . . . . ? C17 C18 C19 C14 0.7(4) . . . . ? C17 C18 C19 C20 -176.7(3) . . . . ? C18 C17 C33 C34 -46.4(4) . . . . ? C18 C17 C33 C35 78.6(4) . . . . ? C18 C19 C20 C21 102.1(3) . . . . ? C18 C19 C20 C27 -25.7(4) . . . . ? C75 C80 C79 C78 0.1(5) . . . . ? C75 C76 C77 C78 0.5(6) . . . . ? C42 C37 C38 C39 1.9(4) . . . . ? C21 C26 C25 C24 -0.8(5) . . . . ? C94 C93 C92 C91 -0.2(5) . . . . ? C37 C36 C43 C44 20.3(4) . . . . ? C37 C36 C43 C48 -160.2(3) . . . . ? C37 C42 C41 C40 0.7(5) . . . . ? C37 C38 C39 C40 -1.2(5) . . . . ? C43 C36 C37 C42 -92.7(3) . . . . ? C43 C36 C37 C38 83.2(3) . . . . ? C43 C44 C45 C46 0.5(5) . . . . ? C43 C48 C47 C46 1.4(5) . . . . ? C27 C28 C29 C30 -0.8(6) . . . . ? C27 C32 C31 C30 0.8(6) . . . . ? C74 C69 C68 C67 105.6(3) . . . . ? C74 C69 C68 C75 -22.1(4) . . . . ? C74 C69 C70 C71 0.1(5) . . . . ? C74 C73 C72 C71 -0.1(5) . . . . ? C85 C90 C89 C88 1.1(5) . . . . ? C85 C86 C87 C88 -0.2(5) . . . . ? C1 N1 C14 C15 97.2(4) . . . . ? C1 N1 C14 C19 -90.8(4) . . . . ? C96 C91 C84 C63 62.6(4) . . . . ? C96 C91 C84 C85 -170.9(3) . . . . ? C96 C91 C92 C93 -1.0(5) . . . . ? C20 C21 C26 C25 -177.4(3) . . . . ? C20 C21 C22 C23 178.0(3) . . . . ? C20 C27 C28 C29 179.6(3) . . . . ? C20 C27 C32 C31 -179.7(3) . . . . ? C93 C94 C95 C96 -1.2(5) . . . . ? C81 C65 C64 C63 174.5(3) . . . . ? C95 C94 C93 C92 1.3(5) . . . . ? C92 C91 C84 C63 -117.1(3) . . . . ? C92 C91 C84 C85 9.4(4) . . . . ? C92 C91 C96 C95 1.1(5) . . . . ? C80 C75 C76 C77 -0.3(5) . . . . ? C80 C79 C78 C77 0.0(6) . . . . ? C44 C43 C48 C47 -0.6(5) . . . . ? C44 C45 C46 C47 0.3(5) . . . . ? C33 C17 C18 C19 -176.8(3) . . . . ? C38 C39 C40 C41 0.1(5) . . . . ? C70 C69 C68 C67 -75.2(3) . . . . ? C70 C69 C68 C75 157.1(3) . . . . ? C70 C69 C74 C73 0.3(4) . . . . ? C70 C71 C72 C73 0.4(5) . . . . ? C9 P1 N2 Mg1 49.2(2) . . . . ? C9 P1 N2 C1 -128.0(3) . . . . ? C9 P1 C6 C8 -48.3(3) . . . . ? C9 P1 C6 C7 -176.4(2) . . . . ? C45 C46 C47 C48 -1.3(5) . . . . ? C39 C40 C41 C42 0.1(5) . . . . ? C90 C85 C86 C87 1.3(4) . . . . ? C90 C89 C88 C87 0.1(5) . . . . ? C41 C42 C37 C36 174.4(3) . . . . ? C41 C42 C37 C38 -1.7(4) . . . . ? C26 C21 C20 C19 -44.3(4) . . . . ? C26 C21 C20 C27 83.5(3) . . . . ? C26 C21 C22 C23 -0.1(4) . . . . ? C48 C43 C44 C45 -0.4(5) . . . . ? C86 C85 C90 C89 -1.7(4) . . . . ? C28 C27 C20 C19 118.6(4) . . . . ? C28 C27 C20 C21 -8.2(5) . . . . ? C28 C27 C32 C31 -1.3(6) . . . . ? C28 C29 C30 C31 0.2(6) . . . . ? C23 C24 C25 C26 0.3(5) . . . . ? C24 C23 C22 C21 -0.3(5) . . . . ? C6 P1 N2 Mg1 -54.2(2) . . . . ? C6 P1 N2 C1 128.6(3) . . . . ? C6 P1 C9 C10 -61.0(2) . . . . ? C6 P1 C9 C11 177.5(2) . . . . ? C22 C21 C20 C19 137.7(3) . . . . ? C22 C21 C20 C27 -94.5(3) . . . . ? C22 C21 C26 C25 0.7(5) . . . . ? C22 C23 C24 C25 0.2(5) . . . . ? C54 P2 N4 Mg2 -42.9(3) . . . . ? C54 P2 N4 C49 131.6(3) . . . . ? C54 P2 C57 C59 176.5(3) . . . . ? C54 P2 C57 C58 50.2(3) . . . . ? C89 C88 C87 C86 -0.5(5) . . . . ? C76 C75 C80 C79 0.0(5) . . . . ? C32 C27 C20 C19 -63.1(4) . . . . ? C32 C27 C20 C21 170.1(3) . . . . ? C32 C27 C28 C29 1.3(5) . . . . ? C57 P2 N4 Mg2 60.9(2) . . . . ? C57 P2 N4 C49 -124.6(3) . . . . ? C57 P2 C54 C55 62.9(3) . . . . ? C57 P2 C54 C56 -175.8(3) . . . . ? C79 C78 C77 C76 -0.4(6) . . . . ? C29 C30 C31 C32 -0.2(6) . . . . ? C99 C100 C101 C102 -166.8(6) . . . . ? C98 C99 C100 C101 178.3(6) . . . . ? C100 C99 C98 C97 178.7(6) . . . . ?