#------------------------------------------------------------------------------ #$Date: 2019-05-17 04:32:53 +0300 (Fri, 17 May 2019) $ #$Revision: 215227 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700005.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_7700005 loop_ _publ_author_name 'Santra, Biswajit' 'Narayanan, Suriya' 'Kalita, Pankaj' 'Kumar, Vierandra' 'Mandal, Debdeep' 'Gupta, Vivek' 'Zimmer, Michael' 'Huch, Volker' 'Chandrasekhar, Vadapalli' 'Scheschkewitz, David' 'Schulzke, Carola' 'Jana, Anukul' _publ_section_title ; Modulation of the Nuclearity of Molecular Mg(II)-Phosphates: Solid-State Structural Change Involving Coordinating Solvents ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT00687G _journal_year 2019 _chemical_formula_moiety 'C81 H86 Mg2 N3 O11 P2, C3 H7 N O' _chemical_formula_sum 'C168 H188 Mg4 N8 O24 P4' _chemical_formula_weight 2924.37 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2019-04-29 deposited with the CCDC. 2019-05-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 120.910(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 29.9635(10) _cell_length_b 18.7967(5) _cell_length_c 32.9183(11) _cell_measurement_reflns_used 45586 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.3040 _cell_measurement_theta_min 2.7790 _cell_volume 15906.9(12) _computing_data_collection 'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_av_unetI/netI 0.0348 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 75276 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.499 _diffrn_reflns_theta_min 2.603 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.133 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64814 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.221 _exptl_crystal_description block _exptl_crystal_F_000 6208 _exptl_crystal_size_max 0.810 _exptl_crystal_size_mid 0.426 _exptl_crystal_size_min 0.372 _refine_diff_density_max 0.640 _refine_diff_density_min -0.656 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1030 _refine_ls_number_reflns 16454 _refine_ls_number_restraints 174 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0540 _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^)+(0.0782P)^2^+26.5658P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1459 _refine_ls_wR_factor_ref 0.1525 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13474 _reflns_number_total 16454 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00687g2.cif _cod_data_source_block aj0073 _cod_original_cell_volume 15906.9(11) _cod_database_code 7700005 _shelx_shelxl_version_number 2016/6 _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 0.900 _shelx_estimated_absorpt_t_max 0.952 _shelx_res_file ; TITL aj0073_a.res in C2/c shelx.res created by SHELXL-2016/6 at 16:02:33 on 22-Jun-2018 CELL 0.71073 29.9635 18.7967 32.9183 90.000 120.910 90.000 ZERR 4.00 0.0010 0.0005 0.0011 0.000 0.005 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H MG N O P UNIT 672 752 16 32 96 16 MERG 2 OMIT -3.00 53.00 OMIT 2 0 2 OMIT -1 3 2 DELU 0.010 0.010 O9 N1 C73 C74 C75 O9' N1' C73' C74' C75' SIMU 0.040 0.080 1.700 O9 N1 C73 C74 C75 O9' N1' C73' C74' SIMU 0.040 0.080 1.700 C75' DELU 0.010 0.010 C20 C21 C22 C23 C21' C22' C23' SIMU 0.010 0.020 1.700 C20 C21 C22 C23 C21' C22' C23' EQIV $1 -x+1, y, -z+3/2 EQIV $2 -x+1/2, -y+1/2, -z+1 HTAB C76 O4_$1 HTAB C79 O8_$1 HTAB C81 O12_$2 HTAB C84 O1 FMAP 2 PLAN -5 SIZE 0.372 0.426 0.810 ACTA BOND $H L.S. 24 TEMP -153.00 WGHT 0.078200 26.565798 FVAR 1.29952 0.81451 0.78857 MOLE 1 MG1 3 0.447248 0.484307 0.783501 11.00000 0.03968 0.01410 = 0.01315 0.00005 0.00855 -0.00441 MG2 3 0.431532 0.311964 0.677832 11.00000 0.01698 0.01354 = 0.01478 0.00024 0.00900 -0.00029 P1 6 0.426937 0.479616 0.674837 11.00000 0.02762 0.01299 = 0.01216 0.00159 0.00832 0.00121 P2 6 0.451408 0.311283 0.785846 11.00000 0.01566 0.01427 = 0.01643 0.00225 0.00938 -0.00102 O1 5 0.379319 0.525604 0.633052 11.00000 0.02457 0.01390 = 0.01625 0.00339 0.00934 0.00015 O2 5 0.419196 0.485019 0.716377 11.00000 0.03270 0.02083 = 0.01482 0.00195 0.01134 0.00169 O3 5 0.415491 0.405981 0.653077 11.00000 0.03180 0.01478 = 0.01742 0.00096 0.01097 0.00020 O4 5 0.477226 0.510707 0.683499 11.00000 0.02687 0.01720 = 0.01839 0.00213 0.00984 0.00139 O5 5 0.412734 0.268535 0.798382 11.00000 0.01692 0.01489 = 0.01843 0.00219 0.01142 0.00045 O6 5 0.452311 0.385506 0.802297 11.00000 0.03525 0.01520 = 0.02059 0.00030 0.01504 -0.00585 O7 5 0.426465 0.305310 0.732788 11.00000 0.03125 0.02181 = 0.02105 0.00021 0.01692 -0.00525 O8 5 0.503482 0.274396 0.812214 11.00000 0.01898 0.02967 = 0.03705 0.01459 0.01514 0.00329 C1 1 0.380445 0.591130 0.614792 11.00000 0.01418 0.01605 = 0.01347 0.00294 0.00481 0.00154 C2 1 0.370818 0.651919 0.633458 11.00000 0.01503 0.01986 = 0.01490 -0.00066 0.00687 0.00023 C3 1 0.365164 0.716349 0.610689 11.00000 0.02005 0.01580 = 0.01830 -0.00163 0.00805 0.00230 AFIX 43 H3 2 0.359158 0.758097 0.623455 11.00000 -1.20000 AFIX 0 C4 1 0.367953 0.722235 0.569780 11.00000 0.02000 0.01620 = 0.01756 0.00171 0.00675 -0.00013 C5 1 0.377415 0.660499 0.552410 11.00000 0.02083 0.02044 = 0.01474 0.00193 0.00876 0.00041 AFIX 43 H5 2 0.379015 0.663161 0.524366 11.00000 -1.20000 AFIX 0 C6 1 0.384693 0.594533 0.574482 11.00000 0.01642 0.01519 = 0.01499 -0.00017 0.00712 0.00103 C7 1 0.363746 0.645515 0.675991 11.00000 0.01975 0.02048 = 0.01740 0.00043 0.00989 0.00200 AFIX 13 H7 2 0.388460 0.607876 0.696949 11.00000 -1.20000 AFIX 0 C8 1 0.309673 0.620954 0.662697 11.00000 0.02425 0.02173 = 0.02712 0.00283 0.01439 0.00174 C9 1 0.266978 0.627530 0.617467 11.00000 0.02704 0.06189 = 0.03418 0.01703 0.00920 -0.00701 AFIX 43 H9 2 0.271301 0.645609 0.592751 11.00000 -1.20000 AFIX 0 C10 1 0.218255 0.608070 0.607996 11.00000 0.02588 0.09540 = 0.05720 0.03121 0.00617 -0.01116 AFIX 43 H10 2 0.189212 0.613142 0.576808 11.00000 -1.20000 AFIX 0 C11 1 0.211118 0.581299 0.643256 11.00000 0.02833 0.06496 = 0.07240 0.01853 0.02378 -0.00801 AFIX 43 H11 2 0.177249 0.569204 0.636668 11.00000 -1.20000 AFIX 0 C12 1 0.253053 0.572358 0.687596 11.00000 0.04048 0.03565 = 0.05463 0.01005 0.03362 -0.00041 AFIX 43 H12 2 0.248643 0.552092 0.711747 11.00000 -1.20000 AFIX 0 C13 1 0.301879 0.592599 0.697575 11.00000 0.03211 0.02783 = 0.03221 0.00251 0.02114 0.00272 AFIX 43 H13 2 0.330710 0.587078 0.728831 11.00000 -1.20000 AFIX 0 C14 1 0.379165 0.713664 0.704781 11.00000 0.03172 0.02838 = 0.02148 -0.00411 0.01836 -0.00199 C15 1 0.431238 0.729040 0.734371 11.00000 0.03695 0.05147 = 0.03310 -0.01489 0.01768 -0.00957 AFIX 43 H15 2 0.456604 0.695814 0.737261 11.00000 -1.20000 AFIX 0 C16 1 0.447374 0.792138 0.760051 11.00000 0.06357 0.06752 = 0.04535 -0.03125 0.02710 -0.03013 AFIX 43 H16 2 0.483430 0.801825 0.779967 11.00000 -1.20000 AFIX 0 C17 1 0.411285 0.840313 0.756630 11.00000 0.10024 0.05123 = 0.06334 -0.03653 0.05488 -0.03029 AFIX 43 H17 2 0.422128 0.883436 0.774143 11.00000 -1.20000 AFIX 0 C18 1 0.359897 0.825857 0.727989 11.00000 0.09393 0.03920 = 0.08585 -0.02188 0.06722 -0.00288 AFIX 43 H18 2 0.334850 0.859132 0.725724 11.00000 -1.20000 AFIX 0 C19 1 0.343266 0.763167 0.701894 11.00000 0.04756 0.03489 = 0.05270 -0.00992 0.03305 0.00122 AFIX 43 H19 2 0.307108 0.754174 0.681969 11.00000 -1.20000 AFIX 0 C20 1 0.359620 0.794421 0.544870 11.00000 0.03692 0.01510 = 0.02205 0.00377 0.01312 0.00054 PART 1 C21 1 0.387068 0.853997 0.581700 21.00000 0.06173 0.01877 = 0.03439 -0.00314 0.02805 -0.01011 AFIX 137 H21A 2 0.383868 0.898994 0.565375 21.00000 -1.50000 H21B 2 0.423941 0.842084 0.602225 21.00000 -1.50000 H21C 2 0.370846 0.858791 0.600916 21.00000 -1.50000 AFIX 0 C22 1 0.303121 0.811034 0.515042 21.00000 0.03272 0.03461 = 0.05426 0.02300 0.01495 0.00541 AFIX 137 H22A 2 0.286517 0.776785 0.488956 21.00000 -1.50000 H22B 2 0.298734 0.859230 0.502166 21.00000 -1.50000 H22C 2 0.286949 0.808013 0.534384 21.00000 -1.50000 AFIX 0 C23 1 0.385480 0.796239 0.514017 21.00000 0.05294 0.02287 = 0.03583 0.00977 0.03047 0.00311 AFIX 137 H23A 2 0.367234 0.763255 0.487360 21.00000 -1.50000 H23B 2 0.422048 0.782054 0.533380 21.00000 -1.50000 H23C 2 0.383377 0.844549 0.501959 21.00000 -1.50000 AFIX 0 PART 2 C22' 1 0.321384 0.844157 0.558614 -21.00000 0.08880 0.02318 = 0.05240 0.01795 0.04075 0.03516 AFIX 137 H22D 2 0.338424 0.848772 0.593082 -21.00000 -1.50000 H22E 2 0.287619 0.820711 0.546251 -21.00000 -1.50000 H22F 2 0.316195 0.891494 0.544386 -21.00000 -1.50000 AFIX 0 C23' 1 0.316368 0.783407 0.491812 -21.00000 0.08249 0.02679 = 0.02386 0.00948 0.00399 0.01418 AFIX 137 H23D 2 0.304932 0.829791 0.476216 -21.00000 -1.50000 H23E 2 0.286743 0.758454 0.490127 -21.00000 -1.50000 H23F 2 0.330335 0.755076 0.475857 -21.00000 -1.50000 AFIX 0 C21' 1 0.403380 0.831139 0.557481 -21.00000 0.05160 0.03472 = 0.07425 0.02315 0.01588 -0.00926 AFIX 137 H21D 2 0.425381 0.831897 0.592077 -21.00000 -1.50000 H21E 2 0.394398 0.879984 0.545589 -21.00000 -1.50000 H21F 2 0.422250 0.808290 0.543968 -21.00000 -1.50000 AFIX 0 PART 0 C24 1 0.396262 0.527588 0.555592 11.00000 0.02426 0.01632 = 0.01711 0.00145 0.01203 0.00314 AFIX 13 H24 2 0.396473 0.487814 0.575865 11.00000 -1.20000 AFIX 0 C25 1 0.353626 0.508856 0.504931 11.00000 0.02811 0.01582 = 0.01835 -0.00082 0.01351 -0.00497 C26 1 0.303218 0.534490 0.484746 11.00000 0.02655 0.02163 = 0.02665 -0.00199 0.01302 -0.00379 AFIX 43 H26 2 0.294976 0.567568 0.501741 11.00000 -1.20000 AFIX 0 C27 1 0.264633 0.512396 0.439986 11.00000 0.02460 0.03269 = 0.03462 -0.00115 0.00839 -0.00657 AFIX 43 H27 2 0.230349 0.530703 0.426548 11.00000 -1.20000 AFIX 0 C28 1 0.275825 0.464037 0.414957 11.00000 0.03556 0.04014 = 0.02627 -0.01069 0.00861 -0.01695 AFIX 43 H28 2 0.249490 0.449162 0.384265 11.00000 -1.20000 AFIX 0 C29 1 0.325777 0.437434 0.435002 11.00000 0.04239 0.03698 = 0.03175 -0.01556 0.02121 -0.01138 AFIX 43 H29 2 0.333647 0.403604 0.418142 11.00000 -1.20000 AFIX 0 C30 1 0.364276 0.459621 0.479288 11.00000 0.03100 0.02562 = 0.02548 -0.00480 0.01512 -0.00383 AFIX 43 H30 2 0.398489 0.441148 0.492509 11.00000 -1.20000 AFIX 0 C31 1 0.450370 0.528511 0.562348 11.00000 0.02543 0.02443 = 0.01569 -0.00516 0.01011 0.00384 C32 1 0.464427 0.575754 0.538320 11.00000 0.02944 0.03255 = 0.02741 0.00170 0.01632 0.00452 AFIX 43 H32 2 0.439476 0.608386 0.516359 11.00000 -1.20000 AFIX 0 C33 1 0.514739 0.575686 0.546142 11.00000 0.03541 0.05188 = 0.03977 -0.00174 0.02644 0.00029 AFIX 43 H33 2 0.524031 0.608107 0.529570 11.00000 -1.20000 AFIX 0 C34 1 0.551155 0.528195 0.578157 11.00000 0.02548 0.07350 = 0.03393 -0.00356 0.01662 0.00960 AFIX 43 H34 2 0.585664 0.528642 0.583973 11.00000 -1.20000 AFIX 0 C35 1 0.537481 0.480172 0.601668 11.00000 0.03231 0.05894 = 0.02216 0.00111 0.01377 0.01956 AFIX 43 H35 2 0.562424 0.447244 0.623326 11.00000 -1.20000 AFIX 0 C36 1 0.487236 0.480105 0.593594 11.00000 0.03497 0.03233 = 0.01788 -0.00011 0.01377 0.01110 AFIX 43 H36 2 0.477885 0.446635 0.609576 11.00000 -1.20000 AFIX 0 C37 1 0.422477 0.201486 0.818337 11.00000 0.01559 0.01355 = 0.01922 0.00219 0.01090 -0.00069 C38 1 0.407798 0.141436 0.789293 11.00000 0.01820 0.01803 = 0.01777 -0.00080 0.01115 -0.00001 C39 1 0.414755 0.075123 0.810184 11.00000 0.02712 0.01589 = 0.02150 -0.00317 0.01334 -0.00295 AFIX 43 H39 2 0.405787 0.033907 0.790828 11.00000 -1.20000 AFIX 0 C40 1 0.434470 0.066715 0.858651 11.00000 0.02834 0.01715 = 0.02273 0.00106 0.01546 -0.00007 C41 1 0.447863 0.128130 0.886075 11.00000 0.02768 0.01920 = 0.01709 0.00136 0.01298 0.00002 AFIX 43 H41 2 0.461617 0.123757 0.919175 11.00000 -1.20000 AFIX 0 C42 1 0.441799 0.195716 0.866676 11.00000 0.01915 0.01538 = 0.01944 -0.00205 0.01234 -0.00156 C43 1 0.381796 0.151263 0.735932 11.00000 0.02215 0.01722 = 0.01617 -0.00149 0.01054 -0.00349 AFIX 13 H43 2 0.397368 0.195359 0.731342 11.00000 -1.20000 AFIX 0 C44 1 0.394120 0.091840 0.711844 11.00000 0.02611 0.02215 = 0.01321 0.00007 0.00773 0.00159 C45 1 0.436628 0.100293 0.706286 11.00000 0.02658 0.03472 = 0.02282 -0.00456 0.01177 0.00119 AFIX 43 H45 2 0.456461 0.142870 0.716935 11.00000 -1.20000 AFIX 0 C46 1 0.450694 0.047874 0.685519 11.00000 0.03610 0.04876 = 0.03547 -0.00804 0.02057 0.00641 AFIX 43 H46 2 0.480153 0.054292 0.682260 11.00000 -1.20000 AFIX 0 C47 1 0.421887 -0.013520 0.669623 11.00000 0.05037 0.04266 = 0.03747 -0.01204 0.02220 0.01083 AFIX 43 H47 2 0.431582 -0.049874 0.655593 11.00000 -1.20000 AFIX 0 C48 1 0.379119 -0.022308 0.674018 11.00000 0.05208 0.02940 = 0.03118 -0.01006 0.01541 -0.00417 AFIX 43 H48 2 0.358989 -0.064530 0.662491 11.00000 -1.20000 AFIX 0 C49 1 0.364835 0.030106 0.695242 11.00000 0.03827 0.02578 = 0.02540 -0.00538 0.01471 -0.00432 AFIX 43 H49 2 0.335251 0.023517 0.698289 11.00000 -1.20000 AFIX 0 C50 1 0.323781 0.165873 0.712340 11.00000 0.02198 0.01711 = 0.02096 -0.00299 0.01088 -0.00347 C51 1 0.299180 0.199551 0.668495 11.00000 0.02623 0.02802 = 0.02208 -0.00099 0.01331 -0.00211 AFIX 43 H51 2 0.318995 0.212740 0.654594 11.00000 -1.20000 AFIX 0 C52 1 0.246493 0.214242 0.644709 11.00000 0.02851 0.03800 = 0.02445 0.00335 0.01052 0.00271 AFIX 43 H52 2 0.230347 0.237078 0.614714 11.00000 -1.20000 AFIX 0 C53 1 0.217465 0.195556 0.664772 11.00000 0.02187 0.05363 = 0.03778 0.00306 0.01328 0.00486 AFIX 43 H53 2 0.181246 0.205503 0.648562 11.00000 -1.20000 AFIX 0 C54 1 0.241059 0.162415 0.708390 11.00000 0.02813 0.05927 = 0.04245 0.00719 0.02382 -0.00168 AFIX 43 H54 2 0.221059 0.149870 0.722225 11.00000 -1.20000 AFIX 0 C55 1 0.293883 0.147375 0.732081 11.00000 0.02528 0.03901 = 0.02763 0.00535 0.01397 -0.00247 AFIX 43 H55 2 0.309804 0.124292 0.761988 11.00000 -1.20000 AFIX 0 C56 1 0.441004 -0.007994 0.880179 11.00000 0.04723 0.01471 = 0.02797 0.00294 0.02218 0.00097 C57 1 0.486043 -0.045390 0.879843 11.00000 0.03531 0.02157 = 0.05314 0.00841 0.01624 0.00326 AFIX 137 H57A 2 0.478657 -0.048629 0.847242 11.00000 -1.50000 H57B 2 0.490256 -0.093337 0.893035 11.00000 -1.50000 H57C 2 0.518128 -0.018210 0.899038 11.00000 -1.50000 AFIX 0 C58 1 0.391451 -0.052266 0.850780 11.00000 0.04506 0.01819 = 0.05065 0.00348 0.03410 -0.00110 AFIX 137 H58A 2 0.361805 -0.027573 0.849226 11.00000 -1.50000 H58B 2 0.395768 -0.098918 0.865656 11.00000 -1.50000 H58C 2 0.385150 -0.058565 0.818694 11.00000 -1.50000 AFIX 0 C59 1 0.451574 -0.004386 0.930840 11.00000 0.12122 0.01928 = 0.03598 0.00885 0.04465 -0.00006 AFIX 137 H59A 2 0.484978 0.019304 0.951233 11.00000 -1.50000 H59B 2 0.452768 -0.052687 0.942567 11.00000 -1.50000 H59C 2 0.423744 0.022537 0.931153 11.00000 -1.50000 AFIX 0 C60 1 0.449784 0.262714 0.895859 11.00000 0.02595 0.01514 = 0.01838 -0.00119 0.01371 -0.00222 AFIX 13 H60 2 0.458335 0.302052 0.880526 11.00000 -1.20000 AFIX 0 C61 1 0.399645 0.284023 0.894215 11.00000 0.02936 0.02037 = 0.02398 -0.00047 0.01667 0.00099 C62 1 0.353637 0.247544 0.868354 11.00000 0.03574 0.04680 = 0.07732 -0.03553 0.03392 -0.01329 AFIX 43 H62 2 0.352494 0.206544 0.850968 11.00000 -1.20000 AFIX 0 C63 1 0.309079 0.269537 0.867246 11.00000 0.03903 0.07306 = 0.11128 -0.04737 0.04418 -0.01677 AFIX 43 H63 2 0.277913 0.243004 0.849367 11.00000 -1.20000 AFIX 0 C64 1 0.308789 0.328510 0.891245 11.00000 0.03697 0.06701 = 0.06766 -0.01026 0.03430 0.00849 AFIX 43 H64 2 0.277813 0.343316 0.890032 11.00000 -1.20000 AFIX 0 C65 1 0.353792 0.365679 0.916953 11.00000 0.04872 0.02996 = 0.03418 0.00150 0.02831 0.01177 AFIX 43 H65 2 0.354299 0.406973 0.933825 11.00000 -1.20000 AFIX 0 C66 1 0.398879 0.343758 0.918708 11.00000 0.03694 0.02369 = 0.02341 -0.00024 0.01701 0.00352 AFIX 43 H66 2 0.430000 0.370174 0.937084 11.00000 -1.20000 AFIX 0 C67 1 0.495937 0.255448 0.946191 11.00000 0.03007 0.01823 = 0.02070 -0.00493 0.01232 0.00198 C68 1 0.491562 0.223097 0.981905 11.00000 0.04947 0.02550 = 0.02377 -0.00075 0.01996 0.00688 AFIX 43 H68 2 0.458410 0.208091 0.975844 11.00000 -1.20000 AFIX 0 C69 1 0.535258 0.212468 1.026448 11.00000 0.08186 0.03284 = 0.02153 0.00036 0.01945 0.02254 AFIX 43 H69 2 0.531892 0.189158 1.050346 11.00000 -1.20000 AFIX 0 C70 1 0.583146 0.235385 1.036118 11.00000 0.05693 0.04714 = 0.03086 -0.01201 -0.00078 0.01745 AFIX 43 H70 2 0.612935 0.227513 1.066522 11.00000 -1.20000 AFIX 0 C71 1 0.587946 0.269318 1.002217 11.00000 0.03377 0.05176 = 0.05252 -0.01906 0.00604 0.00183 AFIX 43 H71 2 0.621067 0.286058 1.009192 11.00000 -1.20000 AFIX 0 C72 1 0.544407 0.279888 0.956954 11.00000 0.03256 0.03219 = 0.03788 -0.00902 0.01523 -0.00275 AFIX 43 H72 2 0.548175 0.303968 0.933514 11.00000 -1.20000 AFIX 0 MOLE 2 PART 1 SAME O9' > C75' O9 5 0.371135 0.473432 0.779216 31.00000 0.02406 0.02665 = 0.03324 0.00016 0.01590 -0.00001 N1 4 0.302419 0.405919 0.765736 31.00000 0.03284 0.03039 = 0.04860 -0.00261 0.02428 -0.00095 C73 1 0.343349 0.420967 0.761913 31.00000 0.02112 0.02739 = 0.03390 -0.00106 0.01017 0.00113 AFIX 43 H73 2 0.351730 0.388827 0.744543 31.00000 -1.20000 AFIX 0 C74 1 0.271311 0.342382 0.744460 31.00000 0.04666 0.05313 = 0.08195 -0.02003 0.03282 -0.02657 AFIX 137 H74A 2 0.285693 0.315488 0.728287 31.00000 -1.50000 H74B 2 0.235381 0.356113 0.721540 31.00000 -1.50000 H74C 2 0.271897 0.312729 0.769217 31.00000 -1.50000 AFIX 0 C75 1 0.288034 0.451122 0.793141 31.00000 0.05425 0.05135 = 0.05116 -0.00114 0.03781 -0.00589 AFIX 137 H75A 2 0.295101 0.426043 0.821955 31.00000 -1.50000 H75B 2 0.250906 0.462588 0.774148 31.00000 -1.50000 H75C 2 0.308416 0.495152 0.801759 31.00000 -1.50000 AFIX 0 PART 2 O9' 5 0.211245 0.454697 0.768706 -31.00000 0.04390 0.05475 = 0.13641 -0.00550 0.04684 0.00401 N1' 4 0.283473 0.420392 0.769908 -31.00000 0.03553 0.04864 = 0.04697 0.02402 0.02255 0.01329 C73' 1 0.233652 0.421020 0.753078 -31.00000 0.04496 0.10054 = 0.12901 0.02857 0.04886 0.01539 AFIX 43 H73' 2 0.212795 0.392418 0.725981 -31.00000 -1.20000 AFIX 0 C74' 1 0.311785 0.375894 0.755373 -31.00000 0.11519 0.14803 = 0.21780 0.06637 0.12937 0.06772 AFIX 137 H74D 2 0.301041 0.326279 0.753990 -31.00000 -1.50000 H74E 2 0.349147 0.380230 0.778208 -31.00000 -1.50000 H74F 2 0.304474 0.390829 0.724009 -31.00000 -1.50000 AFIX 0 C75' 1 0.321766 0.466845 0.807593 -31.00000 0.15286 0.12743 = 0.10366 0.03526 -0.00448 -0.09563 AFIX 137 H75D 2 0.317341 0.515698 0.795717 -31.00000 -1.50000 H75E 2 0.356947 0.450273 0.817569 -31.00000 -1.50000 H75F 2 0.316573 0.465571 0.834649 -31.00000 -1.50000 AFIX 0 MOLE 3 PART 0 O10 5 0.431894 0.581093 0.799940 11.00000 0.02067 0.05514 = 0.02763 -0.01544 0.00902 0.00285 N2 4 0.453303 0.678981 0.845221 11.00000 0.02492 0.05299 = 0.03012 -0.01568 0.00701 0.01240 C76 1 0.464573 0.624341 0.827379 11.00000 0.01977 0.04445 = 0.02495 -0.01114 0.00705 0.00778 AFIX 43 H76 2 0.499798 0.617616 0.836014 11.00000 -1.20000 AFIX 0 C77 1 0.492682 0.728267 0.877216 11.00000 0.03639 0.05116 = 0.04166 -0.02234 0.00370 0.00965 AFIX 137 H77A 2 0.496785 0.724268 0.908644 11.00000 -1.50000 H77B 2 0.482211 0.776887 0.865345 11.00000 -1.50000 H77C 2 0.525790 0.717112 0.879385 11.00000 -1.50000 AFIX 0 C78 1 0.400793 0.690241 0.835082 11.00000 0.03201 0.08478 = 0.05765 -0.02704 0.01975 0.01510 AFIX 137 H78A 2 0.385424 0.730902 0.813643 11.00000 -1.50000 H78B 2 0.401448 0.699871 0.864642 11.00000 -1.50000 H78C 2 0.379931 0.647579 0.820092 11.00000 -1.50000 AFIX 0 MOLE 4 O11 5 0.386127 0.241497 0.628805 11.00000 0.01980 0.02263 = 0.02012 -0.00488 0.00931 -0.00321 N3 4 0.377468 0.147486 0.582167 11.00000 0.03204 0.02879 = 0.02887 -0.01154 0.01681 -0.00770 C79 1 0.403551 0.200028 0.610356 11.00000 0.02488 0.02447 = 0.02176 -0.00360 0.01193 -0.00543 AFIX 43 H79 2 0.438186 0.207416 0.617415 11.00000 -1.20000 AFIX 0 C80 1 0.400525 0.102191 0.562049 11.00000 0.05000 0.04832 = 0.05219 -0.02732 0.03026 -0.00779 AFIX 137 H80A 2 0.379387 0.104187 0.527417 11.00000 -1.50000 H80B 2 0.401902 0.053075 0.572622 11.00000 -1.50000 H80C 2 0.435837 0.118758 0.572539 11.00000 -1.50000 AFIX 0 C81 1 0.326871 0.126918 0.574076 11.00000 0.03339 0.04208 = 0.04114 -0.01577 0.01521 -0.01169 AFIX 137 H81A 2 0.331293 0.100033 0.601417 11.00000 -1.50000 H81B 2 0.309024 0.097189 0.545635 11.00000 -1.50000 H81C 2 0.306113 0.169634 0.569711 11.00000 -1.50000 AFIX 0 MOLE 5 O12 5 0.201548 0.498129 0.517137 11.00000 0.12351 0.08589 = 0.07138 -0.01012 0.04209 -0.01152 N4 4 0.235784 0.439836 0.587040 11.00000 0.06837 0.08123 = 0.07118 -0.00901 0.03713 -0.01051 C82 1 0.238684 0.480330 0.555985 11.00000 0.08071 0.06379 = 0.06854 -0.00975 0.04012 -0.01102 AFIX 43 H82 2 0.272117 0.497334 0.564075 11.00000 -1.20000 AFIX 0 C83 1 0.186339 0.413676 0.578716 11.00000 0.06641 0.10935 = 0.09279 -0.01582 0.04373 -0.02493 AFIX 137 H83A 2 0.179479 0.366606 0.563880 11.00000 -1.50000 H83B 2 0.158619 0.446577 0.557712 11.00000 -1.50000 H83C 2 0.187440 0.410130 0.608920 11.00000 -1.50000 AFIX 0 C84 1 0.282166 0.421374 0.631456 11.00000 0.06249 0.06878 = 0.07634 -0.01392 0.02835 -0.02031 AFIX 137 H84A 2 0.312444 0.444585 0.633305 11.00000 -1.50000 H84B 2 0.287020 0.369669 0.633219 11.00000 -1.50000 H84C 2 0.278385 0.437387 0.657865 11.00000 -1.50000 AFIX 0 HKLF 4 REM aj0073_a.res in C2/c REM R1 = 0.0540 for 13474 Fo > 4sig(Fo) and 0.0659 for all 16454 data REM 1030 parameters refined using 174 restraints END WGHT 0.0779 26.2177 REM Highest difference peak 0.640, deepest hole -0.656, 1-sigma level 0.061 Q1 1 0.2109 0.5396 0.6267 11.00000 0.05 0.64 Q2 1 0.2601 0.3870 0.5952 11.00000 0.05 0.63 Q3 1 0.2241 0.5624 0.5924 11.00000 0.05 0.60 Q4 1 0.4309 0.5412 0.8055 11.00000 0.05 0.51 Q5 1 0.3117 0.1684 0.5492 11.00000 0.05 0.50 ; _shelx_res_checksum 66989 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0.44725(3) 0.48431(4) 0.78350(2) 0.02464(17) Uani 1 1 d . . . . . Mg2 Mg 0.43153(2) 0.31196(3) 0.67783(2) 0.01471(14) Uani 1 1 d . . . . . P1 P 0.42694(2) 0.47962(3) 0.67484(2) 0.01847(12) Uani 1 1 d . . . . . P2 P 0.45141(2) 0.31128(3) 0.78585(2) 0.01492(11) Uani 1 1 d . . . . . O1 O 0.37932(5) 0.52560(7) 0.63305(5) 0.0188(3) Uani 1 1 d . . . . . O2 O 0.41920(6) 0.48502(7) 0.71638(5) 0.0232(3) Uani 1 1 d . . . . . O3 O 0.41549(6) 0.40598(7) 0.65308(5) 0.0221(3) Uani 1 1 d . . . . . O4 O 0.47723(5) 0.51071(7) 0.68350(5) 0.0216(3) Uani 1 1 d . . . . . O5 O 0.41273(5) 0.26853(7) 0.79838(4) 0.0157(3) Uani 1 1 d . . . . . O6 O 0.45231(6) 0.38551(7) 0.80230(5) 0.0234(3) Uani 1 1 d . . . . . O7 O 0.42647(6) 0.30531(8) 0.73279(5) 0.0231(3) Uani 1 1 d . . . . . O8 O 0.50348(5) 0.27440(8) 0.81221(5) 0.0282(3) Uani 1 1 d . . . . . C1 C 0.38044(7) 0.59113(10) 0.61479(6) 0.0156(4) Uani 1 1 d . . . . . C2 C 0.37082(7) 0.65192(10) 0.63346(6) 0.0170(4) Uani 1 1 d . . . . . C3 C 0.36516(7) 0.71635(10) 0.61069(7) 0.0189(4) Uani 1 1 d . . . . . H3 H 0.359158 0.758097 0.623455 0.023 Uiso 1 1 calc R U . . . C4 C 0.36795(7) 0.72223(10) 0.56978(7) 0.0193(4) Uani 1 1 d . . . . . C5 C 0.37742(7) 0.66050(11) 0.55241(7) 0.0188(4) Uani 1 1 d . . . . . H5 H 0.379015 0.663161 0.524366 0.023 Uiso 1 1 calc R U . . . C6 C 0.38469(7) 0.59453(10) 0.57448(6) 0.0160(4) Uani 1 1 d . . . . . C7 C 0.36375(7) 0.64552(11) 0.67599(7) 0.0190(4) Uani 1 1 d . . . . . H7 H 0.388460 0.607876 0.696949 0.023 Uiso 1 1 calc R U . . . C8 C 0.30967(8) 0.62095(11) 0.66270(7) 0.0238(4) Uani 1 1 d . . . . . C9 C 0.26698(9) 0.62753(16) 0.61747(9) 0.0441(7) Uani 1 1 d . . . . . H9 H 0.271301 0.645609 0.592751 0.053 Uiso 1 1 calc R U . . . C10 C 0.21825(11) 0.6081(2) 0.60800(12) 0.0665(10) Uani 1 1 d . . . . . H10 H 0.189212 0.613142 0.576808 0.080 Uiso 1 1 calc R U . . . C11 C 0.21112(11) 0.58130(18) 0.64326(12) 0.0562(8) Uani 1 1 d . . . . . H11 H 0.177249 0.569204 0.636668 0.067 Uiso 1 1 calc R U . . . C12 C 0.25305(10) 0.57236(14) 0.68760(10) 0.0393(6) Uani 1 1 d . . . . . H12 H 0.248643 0.552092 0.711747 0.047 Uiso 1 1 calc R U . . . C13 C 0.30188(9) 0.59260(12) 0.69757(8) 0.0286(5) Uani 1 1 d . . . . . H13 H 0.330710 0.587078 0.728831 0.034 Uiso 1 1 calc R U . . . C14 C 0.37917(8) 0.71366(12) 0.70478(7) 0.0250(4) Uani 1 1 d . . . . . C15 C 0.43124(10) 0.72904(15) 0.73437(9) 0.0407(6) Uani 1 1 d . . . . . H15 H 0.456604 0.695814 0.737261 0.049 Uiso 1 1 calc R U . . . C16 C 0.44737(14) 0.79214(19) 0.76005(11) 0.0592(9) Uani 1 1 d . . . . . H16 H 0.483430 0.801825 0.779967 0.071 Uiso 1 1 calc R U . . . C17 C 0.41129(16) 0.84031(18) 0.75663(12) 0.0656(10) Uani 1 1 d . . . . . H17 H 0.422128 0.883436 0.774143 0.079 Uiso 1 1 calc R U . . . C18 C 0.35990(16) 0.82586(17) 0.72799(13) 0.0632(9) Uani 1 1 d . . . . . H18 H 0.334850 0.859132 0.725724 0.076 Uiso 1 1 calc R U . . . C19 C 0.34327(11) 0.76317(14) 0.70189(10) 0.0417(6) Uani 1 1 d . . . . . H19 H 0.307108 0.754174 0.681969 0.050 Uiso 1 1 calc R U . . . C20 C 0.35962(9) 0.79442(11) 0.54487(7) 0.0256(5) Uani 1 1 d . U . . . C21 C 0.38707(14) 0.85400(15) 0.58170(11) 0.0367(8) Uani 0.815(4) 1 d . U P A 1 H21A H 0.383868 0.898994 0.565375 0.055 Uiso 0.815(4) 1 calc R U P A 1 H21B H 0.423941 0.842084 0.602225 0.055 Uiso 0.815(4) 1 calc R U P A 1 H21C H 0.370846 0.858791 0.600916 0.055 Uiso 0.815(4) 1 calc R U P A 1 C22 C 0.30312(12) 0.81103(18) 0.51504(13) 0.0440(9) Uani 0.815(4) 1 d . U P A 1 H22A H 0.286517 0.776785 0.488956 0.066 Uiso 0.815(4) 1 calc R U P A 1 H22B H 0.298734 0.859230 0.502166 0.066 Uiso 0.815(4) 1 calc R U P A 1 H22C H 0.286949 0.808013 0.534384 0.066 Uiso 0.815(4) 1 calc R U P A 1 C23 C 0.38548(13) 0.79624(15) 0.51402(11) 0.0336(7) Uani 0.815(4) 1 d . U P A 1 H23A H 0.367234 0.763255 0.487360 0.050 Uiso 0.815(4) 1 calc R U P A 1 H23B H 0.422048 0.782054 0.533380 0.050 Uiso 0.815(4) 1 calc R U P A 1 H23C H 0.383377 0.844549 0.501959 0.050 Uiso 0.815(4) 1 calc R U P A 1 C22' C 0.3214(7) 0.8442(8) 0.5586(6) 0.053(4) Uani 0.185(4) 1 d . U P A 2 H22D H 0.338424 0.848772 0.593082 0.079 Uiso 0.185(4) 1 calc R U P A 2 H22E H 0.287619 0.820711 0.546251 0.079 Uiso 0.185(4) 1 calc R U P A 2 H22F H 0.316195 0.891494 0.544386 0.079 Uiso 0.185(4) 1 calc R U P A 2 C23' C 0.3164(8) 0.7834(8) 0.4918(5) 0.055(4) Uani 0.185(4) 1 d . U P A 2 H23D H 0.304932 0.829791 0.476216 0.083 Uiso 0.185(4) 1 calc R U P A 2 H23E H 0.286743 0.758454 0.490127 0.083 Uiso 0.185(4) 1 calc R U P A 2 H23F H 0.330335 0.755076 0.475857 0.083 Uiso 0.185(4) 1 calc R U P A 2 C21' C 0.4034(7) 0.8311(9) 0.5575(7) 0.061(4) Uani 0.185(4) 1 d . U P A 2 H21D H 0.425381 0.831897 0.592077 0.092 Uiso 0.185(4) 1 calc R U P A 2 H21E H 0.394398 0.879984 0.545589 0.092 Uiso 0.185(4) 1 calc R U P A 2 H21F H 0.422250 0.808290 0.543968 0.092 Uiso 0.185(4) 1 calc R U P A 2 C24 C 0.39626(8) 0.52759(10) 0.55559(7) 0.0186(4) Uani 1 1 d . . . . . H24 H 0.396473 0.487814 0.575865 0.022 Uiso 1 1 calc R U . . . C25 C 0.35363(8) 0.50886(10) 0.50493(7) 0.0200(4) Uani 1 1 d . . . . . C26 C 0.30322(8) 0.53449(11) 0.48475(8) 0.0252(4) Uani 1 1 d . . . . . H26 H 0.294976 0.567568 0.501741 0.030 Uiso 1 1 calc R U . . . C27 C 0.26463(9) 0.51240(13) 0.43999(9) 0.0338(5) Uani 1 1 d . . . . . H27 H 0.230349 0.530703 0.426548 0.041 Uiso 1 1 calc R U . . . C28 C 0.27583(10) 0.46404(14) 0.41496(8) 0.0374(6) Uani 1 1 d . . . . . H28 H 0.249490 0.449162 0.384265 0.045 Uiso 1 1 calc R U . . . C29 C 0.32578(10) 0.43743(14) 0.43500(8) 0.0360(6) Uani 1 1 d . . . . . H29 H 0.333647 0.403604 0.418142 0.043 Uiso 1 1 calc R U . . . C30 C 0.36428(9) 0.45962(12) 0.47929(8) 0.0271(5) Uani 1 1 d . . . . . H30 H 0.398489 0.441148 0.492509 0.032 Uiso 1 1 calc R U . . . C31 C 0.45037(8) 0.52851(11) 0.56235(7) 0.0221(4) Uani 1 1 d . . . . . C32 C 0.46443(9) 0.57575(13) 0.53832(8) 0.0290(5) Uani 1 1 d . . . . . H32 H 0.439476 0.608386 0.516359 0.035 Uiso 1 1 calc R U . . . C33 C 0.51474(10) 0.57569(15) 0.54614(9) 0.0390(6) Uani 1 1 d . . . . . H33 H 0.524031 0.608107 0.529570 0.047 Uiso 1 1 calc R U . . . C34 C 0.55115(9) 0.52820(17) 0.57816(9) 0.0437(7) Uani 1 1 d . . . . . H34 H 0.585664 0.528642 0.583973 0.052 Uiso 1 1 calc R U . . . C35 C 0.53748(9) 0.48017(15) 0.60167(8) 0.0379(6) Uani 1 1 d . . . . . H35 H 0.562424 0.447244 0.623326 0.045 Uiso 1 1 calc R U . . . C36 C 0.48724(9) 0.48010(12) 0.59359(7) 0.0283(5) Uani 1 1 d . . . . . H36 H 0.477885 0.446635 0.609576 0.034 Uiso 1 1 calc R U . . . C37 C 0.42248(7) 0.20149(10) 0.81834(7) 0.0152(4) Uani 1 1 d . . . . . C38 C 0.40780(7) 0.14144(10) 0.78929(7) 0.0171(4) Uani 1 1 d . . . . . C39 C 0.41476(8) 0.07512(11) 0.81018(7) 0.0211(4) Uani 1 1 d . . . . . H39 H 0.405787 0.033907 0.790828 0.025 Uiso 1 1 calc R U . . . C40 C 0.43447(8) 0.06671(11) 0.85865(7) 0.0217(4) Uani 1 1 d . . . . . C41 C 0.44786(8) 0.12813(11) 0.88607(7) 0.0206(4) Uani 1 1 d . . . . . H41 H 0.461617 0.123757 0.919175 0.025 Uiso 1 1 calc R U . . . C42 C 0.44180(7) 0.19572(10) 0.86668(7) 0.0169(4) Uani 1 1 d . . . . . C43 C 0.38180(7) 0.15126(10) 0.73593(6) 0.0182(4) Uani 1 1 d . . . . . H43 H 0.397368 0.195359 0.731342 0.022 Uiso 1 1 calc R U . . . C44 C 0.39412(8) 0.09184(11) 0.71184(7) 0.0216(4) Uani 1 1 d . . . . . C45 C 0.43663(9) 0.10029(13) 0.70629(8) 0.0285(5) Uani 1 1 d . . . . . H45 H 0.456461 0.142870 0.716935 0.034 Uiso 1 1 calc R U . . . C46 C 0.45069(10) 0.04787(15) 0.68552(9) 0.0391(6) Uani 1 1 d . . . . . H46 H 0.480153 0.054292 0.682260 0.047 Uiso 1 1 calc R U . . . C47 C 0.42189(11) -0.01352(15) 0.66962(9) 0.0437(7) Uani 1 1 d . . . . . H47 H 0.431582 -0.049874 0.655593 0.052 Uiso 1 1 calc R U . . . C48 C 0.37912(11) -0.02231(14) 0.67402(9) 0.0403(6) Uani 1 1 d . . . . . H48 H 0.358989 -0.064530 0.662491 0.048 Uiso 1 1 calc R U . . . C49 C 0.36484(9) 0.03011(12) 0.69524(8) 0.0306(5) Uani 1 1 d . . . . . H49 H 0.335251 0.023517 0.698289 0.037 Uiso 1 1 calc R U . . . C50 C 0.32378(8) 0.16587(11) 0.71234(7) 0.0201(4) Uani 1 1 d . . . . . C51 C 0.29918(8) 0.19955(12) 0.66849(7) 0.0250(4) Uani 1 1 d . . . . . H51 H 0.318995 0.212740 0.654594 0.030 Uiso 1 1 calc R U . . . C52 C 0.24649(9) 0.21424(13) 0.64471(8) 0.0318(5) Uani 1 1 d . . . . . H52 H 0.230347 0.237078 0.614714 0.038 Uiso 1 1 calc R U . . . C53 C 0.21746(9) 0.19556(15) 0.66477(9) 0.0387(6) Uani 1 1 d . . . . . H53 H 0.181246 0.205503 0.648562 0.046 Uiso 1 1 calc R U . . . C54 C 0.24106(9) 0.16242(16) 0.70839(9) 0.0406(6) Uani 1 1 d . . . . . H54 H 0.221059 0.149870 0.722225 0.049 Uiso 1 1 calc R U . . . C55 C 0.29388(9) 0.14738(13) 0.73208(8) 0.0305(5) Uani 1 1 d . . . . . H55 H 0.309804 0.124292 0.761988 0.037 Uiso 1 1 calc R U . . . C56 C 0.44100(10) -0.00799(11) 0.88018(8) 0.0286(5) Uani 1 1 d . . . . . C57 C 0.48604(10) -0.04539(13) 0.87984(10) 0.0397(6) Uani 1 1 d . . . . . H57A H 0.478657 -0.048629 0.847242 0.060 Uiso 1 1 calc R U . . . H57B H 0.490256 -0.093337 0.893035 0.060 Uiso 1 1 calc R U . . . H57C H 0.518128 -0.018210 0.899038 0.060 Uiso 1 1 calc R U . . . C58 C 0.39145(10) -0.05227(12) 0.85078(9) 0.0335(5) Uani 1 1 d . . . . . H58A H 0.361805 -0.027573 0.849226 0.050 Uiso 1 1 calc R U . . . H58B H 0.395768 -0.098918 0.865656 0.050 Uiso 1 1 calc R U . . . H58C H 0.385150 -0.058565 0.818694 0.050 Uiso 1 1 calc R U . . . C59 C 0.45157(15) -0.00439(14) 0.93084(10) 0.0568(9) Uani 1 1 d . . . . . H59A H 0.484978 0.019304 0.951233 0.085 Uiso 1 1 calc R U . . . H59B H 0.452768 -0.052687 0.942567 0.085 Uiso 1 1 calc R U . . . H59C H 0.423744 0.022537 0.931153 0.085 Uiso 1 1 calc R U . . . C60 C 0.44978(8) 0.26271(10) 0.89586(7) 0.0187(4) Uani 1 1 d . . . . . H60 H 0.458335 0.302052 0.880526 0.022 Uiso 1 1 calc R U . . . C61 C 0.39964(8) 0.28402(11) 0.89421(7) 0.0232(4) Uani 1 1 d . . . . . C62 C 0.35364(10) 0.24754(16) 0.86835(12) 0.0510(8) Uani 1 1 d . . . . . H62 H 0.352494 0.206544 0.850968 0.061 Uiso 1 1 calc R U . . . C63 C 0.30908(12) 0.2695(2) 0.86725(15) 0.0719(11) Uani 1 1 d . . . . . H63 H 0.277913 0.243004 0.849367 0.086 Uiso 1 1 calc R U . . . C64 C 0.30879(11) 0.32851(18) 0.89124(12) 0.0538(8) Uani 1 1 d . . . . . H64 H 0.277813 0.343316 0.890032 0.065 Uiso 1 1 calc R U . . . C65 C 0.35379(10) 0.36568(13) 0.91695(8) 0.0344(5) Uani 1 1 d . . . . . H65 H 0.354299 0.406973 0.933825 0.041 Uiso 1 1 calc R U . . . C66 C 0.39888(9) 0.34376(12) 0.91871(7) 0.0273(5) Uani 1 1 d . . . . . H66 H 0.430000 0.370174 0.937084 0.033 Uiso 1 1 calc R U . . . C67 C 0.49594(8) 0.25545(11) 0.94619(7) 0.0233(4) Uani 1 1 d . . . . . C68 C 0.49156(10) 0.22310(12) 0.98191(8) 0.0324(5) Uani 1 1 d . . . . . H68 H 0.458410 0.208091 0.975844 0.039 Uiso 1 1 calc R U . . . C69 C 0.53526(13) 0.21247(14) 1.02645(9) 0.0487(8) Uani 1 1 d . . . . . H69 H 0.531892 0.189158 1.050346 0.058 Uiso 1 1 calc R U . . . C70 C 0.58315(13) 0.23538(16) 1.03612(10) 0.0558(9) Uani 1 1 d . . . . . H70 H 0.612935 0.227513 1.066522 0.067 Uiso 1 1 calc R U . . . C71 C 0.58795(11) 0.26932(17) 1.00222(11) 0.0535(8) Uani 1 1 d . . . . . H71 H 0.621067 0.286058 1.009192 0.064 Uiso 1 1 calc R U . . . C72 C 0.54441(9) 0.27989(13) 0.95695(9) 0.0355(5) Uani 1 1 d . . . . . H72 H 0.548175 0.303968 0.933514 0.043 Uiso 1 1 calc R U . . . O9 O 0.37113(7) 0.47343(10) 0.77922(7) 0.0274(5) Uani 0.789(4) 1 d D U P B 1 N1 N 0.30242(14) 0.40592(18) 0.76574(12) 0.0357(8) Uani 0.789(4) 1 d D U P B 1 C73 C 0.34335(11) 0.42097(16) 0.76191(11) 0.0293(7) Uani 0.789(4) 1 d D U P B 1 H73 H 0.351730 0.388827 0.744543 0.035 Uiso 0.789(4) 1 calc R U P B 1 C74 C 0.27131(16) 0.3424(2) 0.74446(17) 0.0607(12) Uani 0.789(4) 1 d D U P B 1 H74A H 0.285693 0.315488 0.728287 0.091 Uiso 0.789(4) 1 calc R U P B 1 H74B H 0.235381 0.356113 0.721540 0.091 Uiso 0.789(4) 1 calc R U P B 1 H74C H 0.271897 0.312729 0.769217 0.091 Uiso 0.789(4) 1 calc R U P B 1 C75 C 0.28803(17) 0.4511(2) 0.79314(17) 0.0473(10) Uani 0.789(4) 1 d D U P B 1 H75A H 0.295101 0.426043 0.821955 0.071 Uiso 0.789(4) 1 calc R U P B 1 H75B H 0.250906 0.462588 0.774148 0.071 Uiso 0.789(4) 1 calc R U P B 1 H75C H 0.308416 0.495152 0.801759 0.071 Uiso 0.789(4) 1 calc R U P B 1 O9' O 0.2112(4) 0.4547(6) 0.7687(5) 0.078(4) Uani 0.211(4) 1 d D U P B 2 N1' N 0.2835(4) 0.4204(8) 0.7699(5) 0.043(3) Uani 0.211(4) 1 d D U P B 2 C73' C 0.2337(6) 0.4210(11) 0.7531(7) 0.090(6) Uani 0.211(4) 1 d D U P B 2 H73' H 0.212795 0.392418 0.725981 0.107 Uiso 0.211(4) 1 calc R U P B 2 C74' C 0.3118(11) 0.3759(17) 0.7554(12) 0.140(10) Uani 0.211(4) 1 d D U P B 2 H74D H 0.301041 0.326279 0.753990 0.210 Uiso 0.211(4) 1 calc R U P B 2 H74E H 0.349147 0.380230 0.778208 0.210 Uiso 0.211(4) 1 calc R U P B 2 H74F H 0.304474 0.390829 0.724009 0.210 Uiso 0.211(4) 1 calc R U P B 2 C75' C 0.3218(11) 0.4668(14) 0.8076(8) 0.161(13) Uani 0.211(4) 1 d D U P B 2 H75D H 0.317341 0.515698 0.795717 0.241 Uiso 0.211(4) 1 calc R U P B 2 H75E H 0.356947 0.450273 0.817569 0.241 Uiso 0.211(4) 1 calc R U P B 2 H75F H 0.316573 0.465571 0.834649 0.241 Uiso 0.211(4) 1 calc R U P B 2 O10 O 0.43189(6) 0.58109(10) 0.79994(5) 0.0361(4) Uani 1 1 d . . . . . N2 N 0.45330(8) 0.67898(12) 0.84522(7) 0.0393(5) Uani 1 1 d . . . . . C76 C 0.46457(8) 0.62434(13) 0.82738(8) 0.0318(5) Uani 1 1 d . . . . . H76 H 0.499798 0.617616 0.836014 0.038 Uiso 1 1 calc R U . . . C77 C 0.49268(10) 0.72827(16) 0.87722(10) 0.0507(8) Uani 1 1 d . . . . . H77A H 0.496785 0.724268 0.908644 0.076 Uiso 1 1 calc R U . . . H77B H 0.482211 0.776887 0.865345 0.076 Uiso 1 1 calc R U . . . H77C H 0.525790 0.717112 0.879385 0.076 Uiso 1 1 calc R U . . . C78 C 0.40079(11) 0.69024(19) 0.83508(11) 0.0597(9) Uani 1 1 d . . . . . H78A H 0.385424 0.730902 0.813643 0.090 Uiso 1 1 calc R U . . . H78B H 0.401448 0.699871 0.864642 0.090 Uiso 1 1 calc R U . . . H78C H 0.379931 0.647579 0.820092 0.090 Uiso 1 1 calc R U . . . O11 O 0.38613(5) 0.24150(8) 0.62880(5) 0.0213(3) Uani 1 1 d . . . . . N3 N 0.37747(7) 0.14749(10) 0.58217(7) 0.0294(4) Uani 1 1 d . . . . . C79 C 0.40355(8) 0.20003(11) 0.61036(7) 0.0237(4) Uani 1 1 d . . . . . H79 H 0.438186 0.207416 0.617415 0.028 Uiso 1 1 calc R U . . . C80 C 0.40052(11) 0.10219(16) 0.56205(11) 0.0483(7) Uani 1 1 d . . . . . H80A H 0.379387 0.104187 0.527417 0.072 Uiso 1 1 calc R U . . . H80B H 0.401902 0.053075 0.572622 0.072 Uiso 1 1 calc R U . . . H80C H 0.435837 0.118758 0.572539 0.072 Uiso 1 1 calc R U . . . C81 C 0.32687(10) 0.12692(15) 0.57408(9) 0.0407(6) Uani 1 1 d . . . . . H81A H 0.331293 0.100033 0.601417 0.061 Uiso 1 1 calc R U . . . H81B H 0.309024 0.097189 0.545635 0.061 Uiso 1 1 calc R U . . . H81C H 0.306113 0.169634 0.569711 0.061 Uiso 1 1 calc R U . . . O12 O 0.20155(14) 0.49813(17) 0.51714(11) 0.0973(10) Uani 1 1 d . . . . . N4 N 0.23578(12) 0.43984(18) 0.58704(11) 0.0730(8) Uani 1 1 d . . . . . C82 C 0.23868(17) 0.4803(2) 0.55598(15) 0.0702(10) Uani 1 1 d . . . . . H82 H 0.272117 0.497334 0.564075 0.084 Uiso 1 1 calc R U . . . C83 C 0.18634(16) 0.4137(3) 0.57872(16) 0.0882(13) Uani 1 1 d . . . . . H83A H 0.179479 0.366606 0.563880 0.132 Uiso 1 1 calc R U . . . H83B H 0.158619 0.446577 0.557712 0.132 Uiso 1 1 calc R U . . . H83C H 0.187440 0.410130 0.608920 0.132 Uiso 1 1 calc R U . . . C84 C 0.28217(14) 0.4214(2) 0.63146(14) 0.0726(10) Uani 1 1 d . . . . . H84A H 0.312444 0.444585 0.633305 0.109 Uiso 1 1 calc R U . . . H84B H 0.287020 0.369669 0.633219 0.109 Uiso 1 1 calc R U . . . H84C H 0.278385 0.437387 0.657865 0.109 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 Mg1 0.0397(4) 0.0141(3) 0.0131(3) 0.0000(3) 0.0086(3) -0.0044(3) Mg2 0.0170(3) 0.0135(3) 0.0148(3) 0.0002(2) 0.0090(3) -0.0003(2) P1 0.0276(3) 0.0130(2) 0.0122(2) 0.00159(18) 0.0083(2) 0.0012(2) P2 0.0157(2) 0.0143(2) 0.0164(2) 0.00225(18) 0.00938(19) -0.00102(18) O1 0.0246(7) 0.0139(7) 0.0163(6) 0.0034(5) 0.0093(6) 0.0002(5) O2 0.0327(8) 0.0208(7) 0.0148(6) 0.0020(5) 0.0113(6) 0.0017(6) O3 0.0318(8) 0.0148(7) 0.0174(7) 0.0010(5) 0.0110(6) 0.0002(6) O4 0.0269(7) 0.0172(7) 0.0184(7) 0.0021(5) 0.0098(6) 0.0014(6) O5 0.0169(6) 0.0149(7) 0.0184(6) 0.0022(5) 0.0114(5) 0.0004(5) O6 0.0353(8) 0.0152(7) 0.0206(7) 0.0003(5) 0.0150(6) -0.0058(6) O7 0.0312(8) 0.0218(8) 0.0211(7) 0.0002(6) 0.0169(6) -0.0052(6) O8 0.0190(7) 0.0297(8) 0.0370(9) 0.0146(7) 0.0151(7) 0.0033(6) C1 0.0142(8) 0.0160(9) 0.0135(8) 0.0029(7) 0.0048(7) 0.0015(7) C2 0.0150(9) 0.0199(10) 0.0149(9) -0.0007(7) 0.0069(7) 0.0002(7) C3 0.0201(9) 0.0158(10) 0.0183(9) -0.0016(7) 0.0081(8) 0.0023(7) C4 0.0200(9) 0.0162(10) 0.0176(9) 0.0017(7) 0.0067(8) -0.0001(8) C5 0.0208(9) 0.0204(10) 0.0147(9) 0.0019(7) 0.0088(8) 0.0004(8) C6 0.0164(9) 0.0152(9) 0.0150(9) -0.0002(7) 0.0071(7) 0.0010(7) C7 0.0197(9) 0.0205(10) 0.0174(9) 0.0004(8) 0.0099(8) 0.0020(8) C8 0.0242(10) 0.0217(11) 0.0271(10) 0.0028(8) 0.0144(9) 0.0017(8) C9 0.0270(12) 0.0619(18) 0.0342(13) 0.0170(13) 0.0092(10) -0.0070(12) C10 0.0259(13) 0.095(3) 0.0572(19) 0.0312(18) 0.0062(13) -0.0112(15) C11 0.0283(13) 0.065(2) 0.072(2) 0.0185(17) 0.0238(14) -0.0080(13) C12 0.0405(14) 0.0357(14) 0.0546(16) 0.0101(12) 0.0336(13) -0.0004(11) C13 0.0321(11) 0.0278(12) 0.0322(12) 0.0025(9) 0.0211(10) 0.0027(9) C14 0.0317(11) 0.0284(12) 0.0215(10) -0.0041(9) 0.0184(9) -0.0020(9) C15 0.0369(13) 0.0515(17) 0.0331(13) -0.0149(12) 0.0177(11) -0.0096(12) C16 0.064(2) 0.068(2) 0.0453(16) -0.0313(15) 0.0271(15) -0.0301(17) C17 0.100(3) 0.0512(19) 0.063(2) -0.0365(16) 0.055(2) -0.0303(19) C18 0.094(3) 0.0392(17) 0.086(2) -0.0219(16) 0.067(2) -0.0029(17) C19 0.0476(15) 0.0349(14) 0.0527(16) -0.0099(12) 0.0330(13) 0.0012(12) C20 0.0369(12) 0.0151(10) 0.0220(10) 0.0038(8) 0.0131(9) 0.0005(9) C21 0.062(2) 0.0188(14) 0.0344(16) -0.0031(12) 0.0281(15) -0.0101(13) C22 0.0327(16) 0.0346(18) 0.054(2) 0.0230(16) 0.0149(15) 0.0054(13) C23 0.0529(18) 0.0229(14) 0.0358(16) 0.0098(12) 0.0305(15) 0.0031(13) C22' 0.089(10) 0.023(7) 0.052(8) 0.018(6) 0.041(8) 0.035(7) C23' 0.082(9) 0.027(7) 0.024(5) 0.009(5) 0.004(6) 0.014(6) C21' 0.052(6) 0.035(7) 0.074(8) 0.023(7) 0.016(6) -0.009(5) C24 0.0243(10) 0.0163(10) 0.0171(9) 0.0014(7) 0.0120(8) 0.0031(8) C25 0.0281(10) 0.0158(10) 0.0183(9) -0.0008(7) 0.0135(8) -0.0050(8) C26 0.0265(10) 0.0216(11) 0.0266(11) -0.0020(9) 0.0130(9) -0.0038(9) C27 0.0246(11) 0.0327(13) 0.0346(12) -0.0011(10) 0.0084(10) -0.0066(10) C28 0.0356(13) 0.0401(14) 0.0263(11) -0.0107(10) 0.0086(10) -0.0170(11) C29 0.0424(14) 0.0370(14) 0.0318(12) -0.0156(10) 0.0212(11) -0.0114(11) C30 0.0310(11) 0.0256(11) 0.0255(11) -0.0048(9) 0.0151(9) -0.0038(9) C31 0.0254(10) 0.0244(11) 0.0157(9) -0.0052(8) 0.0101(8) 0.0038(8) C32 0.0294(11) 0.0325(12) 0.0274(11) 0.0017(9) 0.0163(9) 0.0045(9) C33 0.0354(13) 0.0519(16) 0.0398(13) -0.0017(12) 0.0264(11) 0.0003(12) C34 0.0255(12) 0.074(2) 0.0339(13) -0.0036(13) 0.0166(11) 0.0096(12) C35 0.0323(12) 0.0589(17) 0.0222(11) 0.0011(11) 0.0138(10) 0.0196(12) C36 0.0350(12) 0.0323(12) 0.0179(10) -0.0001(9) 0.0138(9) 0.0111(10) C37 0.0156(8) 0.0136(9) 0.0192(9) 0.0022(7) 0.0109(7) -0.0007(7) C38 0.0182(9) 0.0180(10) 0.0178(9) -0.0008(7) 0.0112(8) 0.0000(7) C39 0.0271(10) 0.0159(10) 0.0215(10) -0.0032(8) 0.0133(8) -0.0029(8) C40 0.0283(10) 0.0172(10) 0.0227(10) 0.0011(8) 0.0155(9) -0.0001(8) C41 0.0277(10) 0.0192(10) 0.0171(9) 0.0014(8) 0.0130(8) 0.0000(8) C42 0.0192(9) 0.0154(9) 0.0194(9) -0.0021(7) 0.0123(8) -0.0016(7) C43 0.0221(9) 0.0172(10) 0.0162(9) -0.0015(7) 0.0105(8) -0.0035(8) C44 0.0261(10) 0.0222(11) 0.0132(9) 0.0001(8) 0.0077(8) 0.0016(8) C45 0.0266(11) 0.0347(13) 0.0228(10) -0.0046(9) 0.0118(9) 0.0012(9) C46 0.0361(13) 0.0488(16) 0.0355(13) -0.0080(12) 0.0206(11) 0.0064(12) C47 0.0504(16) 0.0427(16) 0.0375(14) -0.0120(12) 0.0222(12) 0.0108(12) C48 0.0521(16) 0.0294(13) 0.0312(12) -0.0101(10) 0.0154(12) -0.0042(11) C49 0.0383(12) 0.0258(12) 0.0254(11) -0.0054(9) 0.0147(10) -0.0043(10) C50 0.0220(10) 0.0171(10) 0.0210(9) -0.0030(8) 0.0109(8) -0.0035(8) C51 0.0262(10) 0.0280(11) 0.0221(10) -0.0010(9) 0.0133(9) -0.0021(9) C52 0.0285(11) 0.0380(13) 0.0244(11) 0.0034(10) 0.0105(9) 0.0027(10) C53 0.0219(11) 0.0536(16) 0.0378(13) 0.0031(12) 0.0133(10) 0.0049(11) C54 0.0281(12) 0.0593(17) 0.0425(14) 0.0072(13) 0.0238(11) -0.0017(12) C55 0.0253(11) 0.0390(13) 0.0276(11) 0.0053(10) 0.0140(9) -0.0025(10) C56 0.0472(14) 0.0147(10) 0.0280(11) 0.0029(8) 0.0222(10) 0.0010(9) C57 0.0353(13) 0.0216(12) 0.0531(16) 0.0084(11) 0.0162(12) 0.0033(10) C58 0.0451(14) 0.0182(11) 0.0507(14) 0.0035(10) 0.0341(12) -0.0011(10) C59 0.121(3) 0.0193(12) 0.0360(14) 0.0088(11) 0.0446(17) -0.0001(15) C60 0.0259(10) 0.0151(10) 0.0184(9) -0.0012(7) 0.0137(8) -0.0022(8) C61 0.0294(11) 0.0204(10) 0.0240(10) -0.0005(8) 0.0167(9) 0.0010(8) C62 0.0357(14) 0.0468(17) 0.077(2) -0.0355(15) 0.0339(14) -0.0133(12) C63 0.0390(16) 0.073(2) 0.111(3) -0.047(2) 0.0442(19) -0.0168(15) C64 0.0370(15) 0.067(2) 0.0677(19) -0.0103(16) 0.0343(15) 0.0085(14) C65 0.0487(14) 0.0300(13) 0.0342(12) 0.0015(10) 0.0283(12) 0.0118(11) C66 0.0369(12) 0.0237(11) 0.0234(10) -0.0002(9) 0.0170(10) 0.0035(9) C67 0.0301(11) 0.0182(10) 0.0207(10) -0.0049(8) 0.0123(9) 0.0020(8) C68 0.0495(14) 0.0255(12) 0.0238(11) -0.0008(9) 0.0200(11) 0.0069(10) C69 0.082(2) 0.0328(14) 0.0215(12) 0.0004(10) 0.0194(13) 0.0225(14) C70 0.0569(19) 0.0471(17) 0.0309(14) -0.0120(13) -0.0008(13) 0.0175(15) C71 0.0338(14) 0.0518(18) 0.0525(18) -0.0191(15) 0.0060(13) 0.0018(13) C72 0.0326(12) 0.0322(13) 0.0379(13) -0.0090(10) 0.0152(11) -0.0028(10) O9 0.0241(10) 0.0266(11) 0.0332(11) 0.0002(8) 0.0159(9) 0.0000(8) N1 0.0328(18) 0.0304(18) 0.0486(18) -0.0026(13) 0.0243(16) -0.0010(15) C73 0.0211(13) 0.0274(15) 0.0339(15) -0.0011(12) 0.0102(12) 0.0011(12) C74 0.047(2) 0.053(2) 0.082(3) -0.020(2) 0.033(2) -0.0266(19) C75 0.054(2) 0.051(3) 0.051(2) -0.0011(19) 0.038(2) -0.006(2) O9' 0.044(6) 0.055(7) 0.136(11) -0.006(7) 0.047(7) 0.004(5) N1' 0.036(6) 0.049(9) 0.047(7) 0.024(6) 0.023(6) 0.013(6) C73' 0.045(7) 0.101(14) 0.129(15) 0.029(11) 0.049(9) 0.015(8) C74' 0.115(17) 0.15(2) 0.22(2) 0.066(16) 0.129(17) 0.068(16) C75' 0.15(2) 0.13(2) 0.104(18) 0.035(12) -0.004(14) -0.096(19) O10 0.0207(8) 0.0551(11) 0.0276(8) -0.0154(8) 0.0090(7) 0.0029(7) N2 0.0249(10) 0.0530(14) 0.0301(10) -0.0157(10) 0.0070(8) 0.0124(9) C76 0.0198(10) 0.0444(14) 0.0250(11) -0.0111(10) 0.0071(9) 0.0078(10) C77 0.0364(14) 0.0512(17) 0.0417(15) -0.0223(13) 0.0037(12) 0.0097(12) C78 0.0320(14) 0.085(2) 0.0576(18) -0.0270(17) 0.0198(13) 0.0151(15) O11 0.0198(7) 0.0226(7) 0.0201(7) -0.0049(6) 0.0093(6) -0.0032(6) N3 0.0320(10) 0.0288(10) 0.0289(10) -0.0115(8) 0.0168(8) -0.0077(8) C79 0.0249(10) 0.0245(11) 0.0218(10) -0.0036(8) 0.0119(9) -0.0054(9) C80 0.0500(16) 0.0483(17) 0.0522(16) -0.0273(13) 0.0303(14) -0.0078(13) C81 0.0334(13) 0.0421(15) 0.0411(14) -0.0158(12) 0.0152(11) -0.0117(11) O12 0.124(3) 0.086(2) 0.0714(19) -0.0101(16) 0.0421(19) -0.0115(19) N4 0.0684(19) 0.081(2) 0.071(2) -0.0090(17) 0.0371(17) -0.0105(17) C82 0.081(3) 0.064(2) 0.069(2) -0.0097(19) 0.040(2) -0.0110(19) C83 0.066(2) 0.109(3) 0.093(3) -0.016(3) 0.044(2) -0.025(2) C84 0.062(2) 0.069(2) 0.076(2) -0.0139(19) 0.0284(19) -0.0203(18) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O2 Mg1 O6 106.88(7) . . O2 Mg1 O4 109.09(7) . 2_656 O6 Mg1 O4 100.52(7) . 2_656 O2 Mg1 O10 106.10(7) . . O6 Mg1 O10 140.31(8) . . O4 Mg1 O10 88.91(7) 2_656 . O2 Mg1 O9 95.71(7) . . O6 Mg1 O9 80.88(7) . . O4 Mg1 O9 153.30(7) 2_656 . O10 Mg1 O9 74.44(7) . . O7 Mg2 O3 110.11(7) . . O7 Mg2 O8 112.42(7) . 2_656 O3 Mg2 O8 115.01(7) . 2_656 O7 Mg2 O11 111.95(7) . . O3 Mg2 O11 110.75(6) . . O8 Mg2 O11 95.96(6) 2_656 . O7 Mg2 C79 123.94(7) . . O3 Mg2 C79 116.29(6) . . O8 Mg2 C79 74.37(6) 2_656 . O11 Mg2 C79 21.97(6) . . O7 Mg2 P2 105.28(5) . 2_656 O3 Mg2 P2 99.06(5) . 2_656 O8 Mg2 P2 23.54(4) 2_656 2_656 O11 Mg2 P2 118.81(5) . 2_656 C79 Mg2 P2 96.90(5) . 2_656 O7 Mg2 P1 94.14(5) . . O3 Mg2 P1 20.04(4) . . O8 Mg2 P1 113.21(5) 2_656 . O11 Mg2 P1 129.76(5) . . C79 Mg2 P1 136.18(5) . . P2 Mg2 P1 92.24(2) 2_656 . O4 P1 O2 114.20(8) . . O4 P1 O3 114.02(8) . . O2 P1 O3 112.87(8) . . O4 P1 O1 108.18(8) . . O2 P1 O1 104.74(8) . . O3 P1 O1 101.42(7) . . O4 P1 Mg2 111.09(6) . . O2 P1 Mg2 93.65(6) . . O3 P1 Mg2 25.48(5) . . O1 P1 Mg2 124.15(5) . . O6 P2 O8 113.60(9) . . O6 P2 O7 113.28(8) . . O8 P2 O7 112.47(9) . . O6 P2 O5 104.60(8) . . O8 P2 O5 106.72(8) . . O7 P2 O5 105.23(7) . . O6 P2 Mg2 92.91(6) . 2_656 O8 P2 Mg2 30.79(6) . 2_656 O7 P2 Mg2 103.79(6) . 2_656 O5 P2 Mg2 136.31(5) . 2_656 C1 O1 P1 129.40(12) . . P1 O2 Mg1 150.01(10) . . P1 O3 Mg2 134.48(9) . . P1 O4 Mg1 138.60(9) . 2_656 C37 O5 P2 124.53(11) . . P2 O6 Mg1 142.77(9) . . P2 O7 Mg2 149.78(10) . . P2 O8 Mg2 125.67(9) . 2_656 O1 C1 C2 118.85(16) . . O1 C1 C6 119.29(16) . . C2 C1 C6 121.37(17) . . C3 C2 C1 118.16(17) . . C3 C2 C7 121.92(17) . . C1 C2 C7 119.82(17) . . C2 C3 C4 122.61(18) . . C2 C3 H3 118.7 . . C4 C3 H3 118.7 . . C5 C4 C3 117.26(18) . . C5 C4 C20 122.03(18) . . C3 C4 C20 120.70(18) . . C4 C5 C6 122.63(18) . . C4 C5 H5 118.7 . . C6 C5 H5 118.7 . . C5 C6 C1 117.93(17) . . C5 C6 C24 121.97(16) . . C1 C6 C24 120.09(16) . . C8 C7 C14 111.99(16) . . C8 C7 C2 113.00(16) . . C14 C7 C2 111.44(16) . . C8 C7 H7 106.6 . . C14 C7 H7 106.6 . . C2 C7 H7 106.6 . . C9 C8 C13 117.9(2) . . C9 C8 C7 122.94(19) . . C13 C8 C7 119.08(19) . . C10 C9 C8 120.5(2) . . C10 C9 H9 119.8 . . C8 C9 H9 119.8 . . C9 C10 C11 120.8(3) . . C9 C10 H10 119.6 . . C11 C10 H10 119.6 . . C12 C11 C10 119.4(2) . . C12 C11 H11 120.3 . . C10 C11 H11 120.3 . . C11 C12 C13 120.2(2) . . C11 C12 H12 119.9 . . C13 C12 H12 119.9 . . C12 C13 C8 121.1(2) . . C12 C13 H13 119.4 . . C8 C13 H13 119.4 . . C15 C14 C19 117.6(2) . . C15 C14 C7 119.2(2) . . C19 C14 C7 123.1(2) . . C14 C15 C16 121.4(3) . . C14 C15 H15 119.3 . . C16 C15 H15 119.3 . . C17 C16 C15 120.0(3) . . C17 C16 H16 120.0 . . C15 C16 H16 120.0 . . C18 C17 C16 119.4(3) . . C18 C17 H17 120.3 . . C16 C17 H17 120.3 . . C17 C18 C19 121.1(3) . . C17 C18 H18 119.4 . . C19 C18 H18 119.4 . . C14 C19 C18 120.4(3) . . C14 C19 H19 119.8 . . C18 C19 H19 119.8 . . C21' C20 C4 115.0(7) . . C22 C20 C4 110.8(2) . . C22 C20 C21 109.4(2) . . C4 C20 C21 110.29(18) . . C21' C20 C23' 122.0(12) . . C4 C20 C23' 107.0(6) . . C22 C20 C23 110.0(2) . . C4 C20 C23 111.53(19) . . C21 C20 C23 104.7(2) . . C21' C20 C22' 108.5(12) . . C4 C20 C22' 106.8(5) . . C23' C20 C22' 94.8(10) . . C20 C21 H21A 109.5 . . C20 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . C20 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . C20 C22 H22A 109.5 . . C20 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . C20 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . C20 C23 H23A 109.5 . . C20 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C20 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C20 C22' H22D 109.5 . . C20 C22' H22E 109.5 . . H22D C22' H22E 109.5 . . C20 C22' H22F 109.5 . . H22D C22' H22F 109.5 . . H22E C22' H22F 109.5 . . C20 C23' H23D 109.5 . . C20 C23' H23E 109.5 . . H23D C23' H23E 109.5 . . C20 C23' H23F 109.5 . . H23D C23' H23F 109.5 . . H23E C23' H23F 109.5 . . C20 C21' H21D 109.5 . . C20 C21' H21E 109.5 . . H21D C21' H21E 109.5 . . C20 C21' H21F 109.5 . . H21D C21' H21F 109.5 . . H21E C21' H21F 109.5 . . C31 C24 C6 112.40(16) . . C31 C24 C25 113.10(16) . . C6 C24 C25 113.42(16) . . C31 C24 H24 105.7 . . C6 C24 H24 105.7 . . C25 C24 H24 105.7 . . C26 C25 C30 118.14(19) . . C26 C25 C24 122.37(18) . . C30 C25 C24 119.26(18) . . C25 C26 C27 120.8(2) . . C25 C26 H26 119.6 . . C27 C26 H26 119.6 . . C28 C27 C26 120.4(2) . . C28 C27 H27 119.8 . . C26 C27 H27 119.8 . . C27 C28 C29 119.3(2) . . C27 C28 H28 120.4 . . C29 C28 H28 120.4 . . C30 C29 C28 120.5(2) . . C30 C29 H29 119.7 . . C28 C29 H29 119.7 . . C29 C30 C25 120.9(2) . . C29 C30 H30 119.6 . . C25 C30 H30 119.6 . . C32 C31 C36 118.7(2) . . C32 C31 C24 122.43(18) . . C36 C31 C24 118.86(19) . . C31 C32 C33 120.6(2) . . C31 C32 H32 119.7 . . C33 C32 H32 119.7 . . C34 C33 C32 119.8(2) . . C34 C33 H33 120.1 . . C32 C33 H33 120.1 . . C35 C34 C33 120.2(2) . . C35 C34 H34 119.9 . . C33 C34 H34 119.9 . . C34 C35 C36 119.9(2) . . C34 C35 H35 120.1 . . C36 C35 H35 120.1 . . C35 C36 C31 120.8(2) . . C35 C36 H36 119.6 . . C31 C36 H36 119.6 . . O5 C37 C42 118.53(16) . . O5 C37 C38 119.78(16) . . C42 C37 C38 121.34(17) . . C39 C38 C37 118.22(17) . . C39 C38 C43 122.58(17) . . C37 C38 C43 119.09(17) . . C38 C39 C40 122.40(18) . . C38 C39 H39 118.8 . . C40 C39 H39 118.8 . . C41 C40 C39 117.32(18) . . C41 C40 C56 122.14(18) . . C39 C40 C56 120.54(18) . . C42 C41 C40 122.25(18) . . C42 C41 H41 118.9 . . C40 C41 H41 118.9 . . C37 C42 C41 118.43(17) . . C37 C42 C60 119.64(17) . . C41 C42 C60 121.55(17) . . C50 C43 C44 112.72(16) . . C50 C43 C38 112.59(16) . . C44 C43 C38 113.25(16) . . C50 C43 H43 105.8 . . C44 C43 H43 105.8 . . C38 C43 H43 105.8 . . C45 C44 C49 118.8(2) . . C45 C44 C43 118.06(19) . . C49 C44 C43 123.10(19) . . C46 C45 C44 121.2(2) . . C46 C45 H45 119.4 . . C44 C45 H45 119.4 . . C47 C46 C45 119.7(2) . . C47 C46 H46 120.1 . . C45 C46 H46 120.1 . . C48 C47 C46 120.0(2) . . C48 C47 H47 120.0 . . C46 C47 H47 120.0 . . C47 C48 C49 120.7(2) . . C47 C48 H48 119.6 . . C49 C48 H48 119.6 . . C44 C49 C48 119.6(2) . . C44 C49 H49 120.2 . . C48 C49 H49 120.2 . . C51 C50 C55 118.18(19) . . C51 C50 C43 118.01(18) . . C55 C50 C43 123.81(18) . . C52 C51 C50 121.4(2) . . C52 C51 H51 119.3 . . C50 C51 H51 119.3 . . C53 C52 C51 119.7(2) . . C53 C52 H52 120.2 . . C51 C52 H52 120.2 . . C52 C53 C54 120.0(2) . . C52 C53 H53 120.0 . . C54 C53 H53 120.0 . . C53 C54 C55 120.2(2) . . C53 C54 H54 119.9 . . C55 C54 H54 119.9 . . C54 C55 C50 120.5(2) . . C54 C55 H55 119.7 . . C50 C55 H55 119.7 . . C57 C56 C59 109.8(2) . . C57 C56 C58 108.55(19) . . C59 C56 C58 107.6(2) . . C57 C56 C40 108.69(18) . . C59 C56 C40 111.55(18) . . C58 C56 C40 110.56(18) . . C56 C57 H57A 109.5 . . C56 C57 H57B 109.5 . . H57A C57 H57B 109.5 . . C56 C57 H57C 109.5 . . H57A C57 H57C 109.5 . . H57B C57 H57C 109.5 . . C56 C58 H58A 109.5 . . C56 C58 H58B 109.5 . . H58A C58 H58B 109.5 . . C56 C58 H58C 109.5 . . H58A C58 H58C 109.5 . . H58B C58 H58C 109.5 . . C56 C59 H59A 109.5 . . C56 C59 H59B 109.5 . . H59A C59 H59B 109.5 . . C56 C59 H59C 109.5 . . H59A C59 H59C 109.5 . . H59B C59 H59C 109.5 . . C67 C60 C42 111.82(16) . . C67 C60 C61 112.86(16) . . C42 C60 C61 111.13(16) . . C67 C60 H60 106.9 . . C42 C60 H60 106.9 . . C61 C60 H60 106.9 . . C62 C61 C66 116.9(2) . . C62 C61 C60 123.09(19) . . C66 C61 C60 120.01(19) . . C61 C62 C63 121.0(3) . . C61 C62 H62 119.5 . . C63 C62 H62 119.5 . . C64 C63 C62 121.5(3) . . C64 C63 H63 119.3 . . C62 C63 H63 119.3 . . C65 C64 C63 118.6(2) . . C65 C64 H64 120.7 . . C63 C64 H64 120.7 . . C64 C65 C66 120.5(2) . . C64 C65 H65 119.8 . . C66 C65 H65 119.8 . . C65 C66 C61 121.5(2) . . C65 C66 H66 119.2 . . C61 C66 H66 119.2 . . C72 C67 C68 118.1(2) . . C72 C67 C60 119.7(2) . . C68 C67 C60 122.2(2) . . C67 C68 C69 120.6(3) . . C67 C68 H68 119.7 . . C69 C68 H68 119.7 . . C70 C69 C68 120.4(3) . . C70 C69 H69 119.8 . . C68 C69 H69 119.8 . . C71 C70 C69 119.9(3) . . C71 C70 H70 120.1 . . C69 C70 H70 120.1 . . C70 C71 C72 120.5(3) . . C70 C71 H71 119.8 . . C72 C71 H71 119.8 . . C67 C72 C71 120.4(3) . . C67 C72 H72 119.8 . . C71 C72 H72 119.8 . . C73 O9 Mg1 122.26(19) . . C73 N1 C74 121.6(4) . . C73 N1 C75 121.1(3) . . C74 N1 C75 117.2(4) . . O9 C73 N1 124.6(3) . . O9 C73 H73 117.7 . . N1 C73 H73 117.7 . . N1 C74 H74A 109.5 . . N1 C74 H74B 109.5 . . H74A C74 H74B 109.5 . . N1 C74 H74C 109.5 . . H74A C74 H74C 109.5 . . H74B C74 H74C 109.5 . . N1 C75 H75A 109.5 . . N1 C75 H75B 109.5 . . H75A C75 H75B 109.5 . . N1 C75 H75C 109.5 . . H75A C75 H75C 109.5 . . H75B C75 H75C 109.5 . . C73' N1' C74' 127.5(19) . . C73' N1' C75' 125.7(19) . . C74' N1' C75' 106.8(18) . . O9' C73' N1' 126.1(19) . . O9' C73' H73' 116.9 . . N1' C73' H73' 116.9 . . N1' C74' H74D 109.5 . . N1' C74' H74E 109.5 . . H74D C74' H74E 109.5 . . N1' C74' H74F 109.5 . . H74D C74' H74F 109.5 . . H74E C74' H74F 109.5 . . N1' C75' H75D 109.5 . . N1' C75' H75E 109.5 . . H75D C75' H75E 109.5 . . N1' C75' H75F 109.5 . . H75D C75' H75F 109.5 . . H75E C75' H75F 109.5 . . C76 O10 Mg1 125.81(15) . . C76 N2 C77 121.9(2) . . C76 N2 C78 120.8(2) . . C77 N2 C78 117.3(2) . . O10 C76 N2 123.6(2) . . O10 C76 H76 118.2 . . N2 C76 H76 118.2 . . N2 C77 H77A 109.5 . . N2 C77 H77B 109.5 . . H77A C77 H77B 109.5 . . N2 C77 H77C 109.5 . . H77A C77 H77C 109.5 . . H77B C77 H77C 109.5 . . N2 C78 H78A 109.5 . . N2 C78 H78B 109.5 . . H78A C78 H78B 109.5 . . N2 C78 H78C 109.5 . . H78A C78 H78C 109.5 . . H78B C78 H78C 109.5 . . C79 O11 Mg2 121.69(13) . . C79 N3 C81 121.34(19) . . C79 N3 C80 121.1(2) . . C81 N3 C80 117.2(2) . . O11 C79 N3 124.6(2) . . O11 C79 Mg2 36.35(9) . . N3 C79 Mg2 160.13(16) . . O11 C79 H79 117.7 . . N3 C79 H79 117.7 . . Mg2 C79 H79 81.6 . . N3 C80 H80A 109.5 . . N3 C80 H80B 109.5 . . H80A C80 H80B 109.5 . . N3 C80 H80C 109.5 . . H80A C80 H80C 109.5 . . H80B C80 H80C 109.5 . . N3 C81 H81A 109.5 . . N3 C81 H81B 109.5 . . H81A C81 H81B 109.5 . . N3 C81 H81C 109.5 . . H81A C81 H81C 109.5 . . H81B C81 H81C 109.5 . . C82 N4 C83 121.4(4) . . C82 N4 C84 120.8(3) . . C83 N4 C84 117.9(3) . . O12 C82 N4 125.4(4) . . O12 C82 H82 117.3 . . N4 C82 H82 117.3 . . N4 C83 H83A 109.5 . . N4 C83 H83B 109.5 . . H83A C83 H83B 109.5 . . N4 C83 H83C 109.5 . . H83A C83 H83C 109.5 . . H83B C83 H83C 109.5 . . N4 C84 H84A 109.5 . . N4 C84 H84B 109.5 . . H84A C84 H84B 109.5 . . N4 C84 H84C 109.5 . . H84A C84 H84C 109.5 . . H84B C84 H84C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg1 O2 1.9186(15) . Mg1 O6 1.9386(15) . Mg1 O4 2.0055(16) 2_656 Mg1 O10 2.0174(18) . Mg1 O9 2.221(2) . Mg2 O7 1.8957(15) . Mg2 O3 1.9015(15) . Mg2 O8 1.9345(15) 2_656 Mg2 O11 1.9885(15) . Mg2 C79 2.855(2) . Mg2 P2 3.0698(8) 2_656 Mg2 P1 3.1537(8) . P1 O4 1.5006(15) . P1 O2 1.5032(14) . P1 O3 1.5146(14) . P1 O1 1.6305(14) . P2 O6 1.4918(15) . P2 O8 1.5091(15) . P2 O7 1.5102(14) . P2 O5 1.6279(13) . O1 C1 1.379(2) . O5 C37 1.381(2) . C1 C2 1.396(3) . C1 C6 1.398(3) . C2 C3 1.388(3) . C2 C7 1.525(3) . C3 C4 1.396(3) . C3 H3 0.9500 . C4 C5 1.386(3) . C4 C20 1.538(3) . C5 C6 1.396(3) . C5 H5 0.9500 . C6 C24 1.520(3) . C7 C8 1.517(3) . C7 C14 1.517(3) . C7 H7 1.0000 . C8 C9 1.383(3) . C8 C13 1.390(3) . C9 C10 1.376(4) . C9 H9 0.9500 . C10 C11 1.379(4) . C10 H10 0.9500 . C11 C12 1.361(4) . C11 H11 0.9500 . C12 C13 1.378(3) . C12 H12 0.9500 . C13 H13 0.9500 . C14 C15 1.380(3) . C14 C19 1.388(3) . C15 C16 1.391(4) . C15 H15 0.9500 . C16 C17 1.370(5) . C16 H16 0.9500 . C17 C18 1.357(5) . C17 H17 0.9500 . C18 C19 1.391(4) . C18 H18 0.9500 . C19 H19 0.9500 . C20 C21' 1.345(16) . C20 C22 1.490(4) . C20 C21 1.541(4) . C20 C23' 1.564(14) . C20 C23 1.563(4) . C20 C22' 1.710(15) . C21 H21A 0.9800 . C21 H21B 0.9800 . C21 H21C 0.9800 . C22 H22A 0.9800 . C22 H22B 0.9800 . C22 H22C 0.9800 . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . C22' H22D 0.9800 . C22' H22E 0.9800 . C22' H22F 0.9800 . C23' H23D 0.9800 . C23' H23E 0.9800 . C23' H23F 0.9800 . C21' H21D 0.9800 . C21' H21E 0.9800 . C21' H21F 0.9800 . C24 C31 1.519(3) . C24 C25 1.532(3) . C24 H24 1.0000 . C25 C26 1.387(3) . C25 C30 1.396(3) . C26 C27 1.389(3) . C26 H26 0.9500 . C27 C28 1.379(4) . C27 H27 0.9500 . C28 C29 1.382(4) . C28 H28 0.9500 . C29 C30 1.379(3) . C29 H29 0.9500 . C30 H30 0.9500 . C31 C32 1.391(3) . C31 C36 1.392(3) . C32 C33 1.393(3) . C32 H32 0.9500 . C33 C34 1.384(4) . C33 H33 0.9500 . C34 C35 1.381(4) . C34 H34 0.9500 . C35 C36 1.388(3) . C35 H35 0.9500 . C36 H36 0.9500 . C37 C42 1.390(3) . C37 C38 1.396(3) . C38 C39 1.387(3) . C38 C43 1.523(3) . C39 C40 1.397(3) . C39 H39 0.9500 . C40 C41 1.392(3) . C40 C56 1.539(3) . C41 C42 1.391(3) . C41 H41 0.9500 . C42 C60 1.526(3) . C43 C50 1.521(3) . C43 C44 1.521(3) . C43 H43 1.0000 . C44 C45 1.386(3) . C44 C49 1.387(3) . C45 C46 1.383(3) . C45 H45 0.9500 . C46 C47 1.374(4) . C46 H46 0.9500 . C47 C48 1.371(4) . C47 H47 0.9500 . C48 C49 1.396(3) . C48 H48 0.9500 . C49 H49 0.9500 . C50 C51 1.391(3) . C50 C55 1.394(3) . C51 C52 1.383(3) . C51 H51 0.9500 . C52 C53 1.381(3) . C52 H52 0.9500 . C53 C54 1.381(4) . C53 H53 0.9500 . C54 C55 1.388(3) . C54 H54 0.9500 . C55 H55 0.9500 . C56 C57 1.527(3) . C56 C59 1.531(3) . C56 C58 1.535(3) . C57 H57A 0.9800 . C57 H57B 0.9800 . C57 H57C 0.9800 . C58 H58A 0.9800 . C58 H58B 0.9800 . C58 H58C 0.9800 . C59 H59A 0.9800 . C59 H59B 0.9800 . C59 H59C 0.9800 . C60 C67 1.524(3) . C60 C61 1.529(3) . C60 H60 1.0000 . C61 C62 1.375(3) . C61 C66 1.389(3) . C62 C63 1.380(4) . C62 H62 0.9500 . C63 C64 1.364(4) . C63 H63 0.9500 . C64 C65 1.360(4) . C64 H64 0.9500 . C65 C66 1.385(3) . C65 H65 0.9500 . C66 H66 0.9500 . C67 C72 1.385(3) . C67 C68 1.388(3) . C68 C69 1.390(4) . C68 H68 0.9500 . C69 C70 1.370(5) . C69 H69 0.9500 . C70 C71 1.356(5) . C70 H70 0.9500 . C71 C72 1.402(4) . C71 H71 0.9500 . C72 H72 0.9500 . O9 C73 1.226(3) . N1 C73 1.326(5) . N1 C74 1.454(5) . N1 C75 1.456(5) . C73 H73 0.9500 . C74 H74A 0.9800 . C74 H74B 0.9800 . C74 H74C 0.9800 . C75 H75A 0.9800 . C75 H75B 0.9800 . C75 H75C 0.9800 . O9' C73' 1.213(15) . N1' C73' 1.298(14) . N1' C74' 1.437(16) . N1' C75' 1.468(16) . C73' H73' 0.9500 . C74' H74D 0.9800 . C74' H74E 0.9800 . C74' H74F 0.9800 . C75' H75D 0.9800 . C75' H75E 0.9800 . C75' H75F 0.9800 . O10 C76 1.236(3) . N2 C76 1.311(3) . N2 C77 1.443(3) . N2 C78 1.446(3) . C76 H76 0.9500 . C77 H77A 0.9800 . C77 H77B 0.9800 . C77 H77C 0.9800 . C78 H78A 0.9800 . C78 H78B 0.9800 . C78 H78C 0.9800 . O11 C79 1.255(3) . N3 C79 1.305(3) . N3 C81 1.451(3) . N3 C80 1.453(3) . C79 H79 0.9500 . C80 H80A 0.9800 . C80 H80B 0.9800 . C80 H80C 0.9800 . C81 H81A 0.9800 . C81 H81B 0.9800 . C81 H81C 0.9800 . O12 C82 1.234(5) . N4 C82 1.313(5) . N4 C83 1.447(5) . N4 C84 1.450(5) . C82 H82 0.9500 . C83 H83A 0.9800 . C83 H83B 0.9800 . C83 H83C 0.9800 . C84 H84A 0.9800 . C84 H84B 0.9800 . C84 H84C 0.9800 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C76 H76 O4 0.95 2.32 2.894(3) 118.3 2_656 C79 H79 O8 0.95 2.42 2.986(2) 118.1 2_656 C81 H81B O12 0.98 2.63 3.555(4) 157.8 7_556 C84 H84A O1 0.98 2.52 3.487(4) 168.8 .