#------------------------------------------------------------------------------ #$Date: 2019-05-17 04:32:53 +0300 (Fri, 17 May 2019) $ #$Revision: 215227 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700001.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_7700001 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 'C78 H91 Mg2 N2 O16 P2,2(H2 O)' _chemical_formula_sum 'C78 H95 Mg2 N2 O18 P2' _chemical_formula_weight 1459.11 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-04-29 deposited with the CCDC. 2019-05-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.52(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 31.610(6) _cell_length_b 10.344(2) _cell_length_c 23.225(5) _cell_measurement_reflns_used 13681 _cell_measurement_temperature 119(2) _cell_measurement_theta_max 27.8860 _cell_measurement_theta_min 2.8670 _cell_volume 7591(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)' _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 2018 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018 (Sheldrick, 2015)' _diffrn_ambient_temperature 119(2) _diffrn_measured_fraction_theta_full 0.911 _diffrn_measured_fraction_theta_max 0.914 _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 0.0058 _diffrn_reflns_av_unetI/netI 0.0372 _diffrn_reflns_Laue_measured_fraction_full 0.911 _diffrn_reflns_Laue_measured_fraction_max 0.914 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 26413 _diffrn_reflns_point_group_measured_fraction_full 0.911 _diffrn_reflns_point_group_measured_fraction_max 0.914 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.499 _diffrn_reflns_theta_min 2.880 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.144 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.277 _exptl_crystal_description trapezoid _exptl_crystal_F_000 3100 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.828 _refine_diff_density_min -1.149 _refine_diff_density_rms 0.122 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.214 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1024 _refine_ls_number_reflns 12928 _refine_ls_number_restraints 99 _refine_ls_restrained_S_all 1.209 _refine_ls_R_factor_all 0.1680 _refine_ls_R_factor_gt 0.1476 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+70.8530P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3547 _refine_ls_wR_factor_ref 0.3680 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10501 _reflns_number_total 12928 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00687g2.cif _cod_data_source_block aj0116 _cod_database_code 7700001 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.918 _shelx_estimated_absorpt_t_max 0.971 _shelx_res_file ; TITL AJ0116 in P2(1)/c shelx.res created by SHELXL-2018/3 at 12:53:29 on 09-Aug-2018 CELL 0.71073 31.6099 10.3443 23.2246 90.000 91.520 90.000 ZERR 4.00 0.0063 0.0021 0.0046 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O MG P UNIT 312 380 8 72 8 8 MERG 2 OMIT -3.00 51.00 FREE P2 Mg1 DANG 2.60 0.10 Mg2 H14P DANG 2.60 0.10 Mg2 H15P DANG 2.60 0.10 Mg2 H16P DELU 0.010 0.010 C56 C57 C58 C59 C57' C58' C59' SIMU 0.040 0.080 1.700 C56 C57 C58 C59 C57' C58' C59' DFIX 0.955 0.05 O11 H11O O11 H11P O12 H12O O12 H12P O13 H13O O13 H13P O14 H14O DFIX 0.955 0.05 O14 H14P O15 H15O O15 H15P O16 H16O O16 H16P O17 H17O O17 H17P DFIX 0.955 0.05 O18 H18O O18 H18P DFIX 1.515 0.05 H11O H11P H12O H12P H13O H13P H14O H14P H15O H15P H16O H16P DFIX 1.515 0.05 H17O H17P H18O H18P EQIV $2 x, y+1, z HTAB C73 O3_$2 HTAB C76 O6 HTAB O11 O8 HTAB O12 O7 HTAB O12 O10 HTAB O13 O4 HTAB O13 O18 HTAB O14 O17_$2 HTAB O15 O5 HTAB O16 O4_$2 HTAB O17 O2 HTAB O18 O7 FMAP 2 PLAN -5 SIZE 0.208 0.400 0.604 ACTA 50.00 BOND LIST 4 L.S. 24 TEMP -154.00 WGHT 0.106800 70.853004 FVAR 0.14363 0.50839 MOLE 1 MG1 5 0.268657 0.537498 0.529159 11.00000 0.03037 0.01077 = 0.03115 -0.00133 0.00346 0.00076 MG2 5 0.238166 1.038156 0.490706 11.00000 0.02996 0.00940 = 0.02956 0.00081 0.00483 -0.00075 P1 6 0.215578 0.320382 0.456090 11.00000 0.02754 0.01007 = 0.03124 -0.00007 0.00425 0.00010 P2 6 0.290143 0.819591 0.564391 11.00000 0.03040 0.01183 = 0.02672 0.00003 0.00431 0.00118 O1 4 0.175160 0.402492 0.429367 11.00000 0.02837 0.01464 = 0.03289 0.00043 -0.00027 -0.00196 O2 4 0.227978 0.392661 0.510297 11.00000 0.03440 0.01387 = 0.02522 -0.00069 0.00585 -0.00225 O3 4 0.199409 0.185813 0.468216 11.00000 0.02783 0.01216 = 0.03563 0.00149 0.00353 0.00101 O4 4 0.249071 0.324693 0.410938 11.00000 0.03136 0.01813 = 0.03371 -0.00039 0.00617 -0.00129 O5 4 0.329853 0.901680 0.593479 11.00000 0.02730 0.00975 = 0.03746 -0.00259 0.00186 -0.00033 O6 4 0.306782 0.686249 0.552255 11.00000 0.03325 0.01116 = 0.03196 -0.00330 0.00327 -0.00018 O7 4 0.278907 0.892781 0.510371 11.00000 0.03075 0.01557 = 0.02619 0.00080 0.00612 -0.00257 O8 4 0.255513 0.822479 0.607493 11.00000 0.03821 0.01681 = 0.02773 0.00018 0.00234 -0.00038 O9 4 0.307607 0.406303 0.574044 11.00000 0.03451 0.01355 = 0.03315 -0.00022 0.00007 0.00061 O10 4 0.202556 0.906237 0.443432 11.00000 0.03098 0.01108 = 0.04684 -0.00361 -0.00261 -0.00302 O11 4 0.233253 0.574403 0.603596 11.00000 0.04462 0.01653 = 0.03071 0.00356 0.01027 -0.00133 O12 4 0.224219 0.654302 0.485955 11.00000 0.03287 0.01216 = 0.04204 0.00331 0.00263 0.00365 O13 4 0.300238 0.515247 0.452628 11.00000 0.03925 0.01610 = 0.02712 -0.00390 0.00715 -0.00193 O14 4 0.204788 1.010209 0.565579 11.00000 0.03800 0.01683 = 0.03586 -0.00015 0.00996 0.00280 O15 4 0.281958 1.154350 0.536509 11.00000 0.02923 0.01983 = 0.04160 -0.00387 -0.00202 0.00152 O16 4 0.274980 1.079875 0.417024 11.00000 0.03609 0.01715 = 0.03554 0.00285 0.00683 0.00142 N1 3 0.364460 0.358823 0.631056 11.00000 0.05002 0.02353 = 0.04933 -0.00557 -0.01519 0.00579 N2 3 0.151362 0.849870 0.377653 11.00000 0.03637 0.02317 = 0.02637 0.00106 -0.00270 0.00151 C1 1 0.136815 0.344250 0.414815 11.00000 0.02662 0.00781 = 0.04365 0.00496 -0.00065 0.00515 C2 1 0.129800 0.298479 0.359447 11.00000 0.03518 0.01243 = 0.02582 -0.00032 0.00731 0.00196 C3 1 0.090452 0.239285 0.347354 11.00000 0.03038 0.01395 = 0.04438 -0.00269 -0.00218 0.00268 AFIX 43 H3 2 0.084922 0.206287 0.309730 11.00000 -1.20000 AFIX 0 C4 1 0.059576 0.227253 0.387965 11.00000 0.02942 0.01666 = 0.04181 0.00616 0.00112 0.00137 C5 1 0.067442 0.278751 0.442085 11.00000 0.03239 0.02114 = 0.02407 -0.00075 0.00403 0.00272 AFIX 43 H5 2 0.046059 0.273690 0.469979 11.00000 -1.20000 AFIX 0 C6 1 0.105943 0.338111 0.457036 11.00000 0.02848 0.01974 = 0.03707 -0.00702 0.00388 0.00702 C7 1 0.161164 0.320205 0.312254 11.00000 0.04042 0.02105 = 0.02681 -0.00319 0.00636 -0.00557 AFIX 13 H7 2 0.188551 0.343958 0.332046 11.00000 -1.20000 AFIX 0 C8 1 0.149513 0.433316 0.272965 11.00000 0.03995 0.01669 = 0.03217 0.00655 -0.00129 -0.00798 C9 1 0.178763 0.476897 0.233867 11.00000 0.04822 0.01995 = 0.03253 -0.00394 0.01044 -0.00587 AFIX 43 H9 2 0.205063 0.433411 0.230611 11.00000 -1.20000 AFIX 0 C10 1 0.169731 0.584050 0.199404 11.00000 0.05906 0.02766 = 0.03940 -0.00035 0.00925 -0.01070 AFIX 43 H10 2 0.190240 0.613498 0.173264 11.00000 -1.20000 AFIX 0 C11 1 0.131777 0.648077 0.202416 11.00000 0.05415 0.02957 = 0.03300 0.00605 -0.00418 -0.00750 AFIX 43 H11 2 0.125571 0.720167 0.178298 11.00000 -1.20000 AFIX 0 C12 1 0.102989 0.604520 0.241490 11.00000 0.04206 0.01969 = 0.04376 -0.00135 -0.00584 0.00384 AFIX 43 H12 2 0.076670 0.648217 0.244022 11.00000 -1.20000 AFIX 0 C13 1 0.110885 0.499554 0.277233 11.00000 0.03514 0.02325 = 0.03136 0.00141 0.00241 -0.00741 AFIX 43 H13 2 0.090547 0.472795 0.304166 11.00000 -1.20000 AFIX 0 C14 1 0.169334 0.193961 0.280010 11.00000 0.03303 0.02445 = 0.01834 0.00606 0.00985 -0.00092 C15 1 0.200049 0.110697 0.301867 11.00000 0.03226 0.03669 = 0.04347 -0.00054 0.00541 -0.00030 AFIX 43 H15 2 0.216202 0.134436 0.335289 11.00000 -1.20000 AFIX 0 C16 1 0.207489 -0.007528 0.275322 11.00000 0.03879 0.02648 = 0.06110 -0.00027 0.01394 0.00277 AFIX 43 H16 2 0.228773 -0.063836 0.290428 11.00000 -1.20000 AFIX 0 C17 1 0.184417 -0.041874 0.228141 11.00000 0.05815 0.02162 = 0.04319 -0.00333 0.02079 -0.00738 AFIX 43 H17 2 0.189432 -0.122828 0.210251 11.00000 -1.20000 AFIX 0 C18 1 0.153312 0.040078 0.205359 11.00000 0.05819 0.02660 = 0.03197 -0.00292 0.00425 -0.00965 AFIX 43 H18 2 0.136808 0.013899 0.172623 11.00000 -1.20000 AFIX 0 C19 1 0.146314 0.159817 0.230261 11.00000 0.04040 0.02366 = 0.04370 0.00274 0.00206 -0.00711 AFIX 43 H19 2 0.126118 0.217757 0.213652 11.00000 -1.20000 AFIX 0 C20 1 0.016741 0.162901 0.373950 11.00000 0.03214 0.02105 = 0.03926 0.00468 0.00104 0.00214 C21 1 0.014384 0.103975 0.313751 11.00000 0.03623 0.02703 = 0.03894 -0.00149 -0.00147 -0.00141 AFIX 137 H21A 2 0.017680 0.172290 0.284980 11.00000 -1.50000 H21B 2 -0.013099 0.061612 0.307625 11.00000 -1.50000 H21C 2 0.037056 0.040163 0.309966 11.00000 -1.50000 AFIX 0 C22 1 0.007618 0.059202 0.419422 11.00000 0.03779 0.02586 = 0.05179 0.00370 0.00372 -0.00305 AFIX 137 H22A 2 -0.020264 0.020930 0.411281 11.00000 -1.50000 H22B 2 0.007980 0.098916 0.457742 11.00000 -1.50000 H22C 2 0.029324 -0.008317 0.418218 11.00000 -1.50000 AFIX 0 C23 1 -0.018173 0.268364 0.376712 11.00000 0.03612 0.02786 = 0.05736 -0.00390 0.00193 0.00312 AFIX 137 H23A 2 -0.012026 0.337642 0.349393 11.00000 -1.50000 H23B 2 -0.018770 0.304002 0.415779 11.00000 -1.50000 H23C 2 -0.045737 0.229942 0.366704 11.00000 -1.50000 AFIX 0 C24 1 0.113817 0.402511 0.514135 11.00000 0.02619 0.01876 = 0.04126 -0.00558 0.00299 -0.00076 AFIX 13 H24 2 0.144728 0.393596 0.523580 11.00000 -1.20000 AFIX 0 C25 1 0.090151 0.336845 0.562716 11.00000 0.04162 0.02291 = 0.03429 -0.00441 -0.00054 -0.00699 C26 1 0.056598 0.393251 0.590905 11.00000 0.04859 0.02100 = 0.05087 0.00246 0.01484 0.00297 AFIX 43 H26 2 0.046508 0.475721 0.578900 11.00000 -1.20000 AFIX 0 C27 1 0.037568 0.330522 0.636510 11.00000 0.06703 0.03420 = 0.04917 -0.00159 0.01942 -0.00666 AFIX 43 H27 2 0.014995 0.371170 0.655748 11.00000 -1.20000 AFIX 0 C28 1 0.051281 0.209617 0.653970 11.00000 0.06604 0.04004 = 0.03853 0.00383 0.00359 -0.02405 AFIX 43 H28 2 0.038235 0.166910 0.685063 11.00000 -1.20000 AFIX 0 C29 1 0.084060 0.151600 0.625847 11.00000 0.06471 0.02174 = 0.04649 0.00678 -0.00579 -0.00977 AFIX 43 H29 2 0.093693 0.068273 0.637329 11.00000 -1.20000 AFIX 0 C30 1 0.103079 0.215683 0.580406 11.00000 0.03732 0.02439 = 0.04296 -0.00353 -0.00869 0.00173 AFIX 43 H30 2 0.125560 0.174609 0.561145 11.00000 -1.20000 AFIX 0 C31 1 0.104361 0.548223 0.509832 11.00000 0.03871 0.01624 = 0.03370 0.00067 0.01234 0.00476 C32 1 0.070788 0.596113 0.477202 11.00000 0.04377 0.02224 = 0.02955 -0.00490 0.00661 -0.00209 AFIX 43 H32 2 0.052791 0.538051 0.456432 11.00000 -1.20000 AFIX 0 C33 1 0.062872 0.729492 0.474292 11.00000 0.04877 0.02790 = 0.03125 0.00750 0.01184 0.00432 AFIX 43 H33 2 0.039501 0.761482 0.452023 11.00000 -1.20000 AFIX 0 C34 1 0.089541 0.814616 0.504298 11.00000 0.05106 0.01834 = 0.04051 0.00138 0.01697 -0.00063 AFIX 43 H34 2 0.084416 0.905029 0.502411 11.00000 -1.20000 AFIX 0 C35 1 0.123232 0.768081 0.536608 11.00000 0.04920 0.02272 = 0.04516 -0.00455 0.01958 -0.00355 C36 1 0.130673 0.635078 0.539585 11.00000 0.03170 0.02196 = 0.03738 -0.00592 0.00933 -0.00107 AFIX 43 H36 2 0.153940 0.603401 0.562151 11.00000 -1.20000 AFIX 0 C37 1 0.368998 0.850213 0.608671 11.00000 0.02868 0.00846 = 0.02793 -0.00243 0.00326 -0.00026 C38 1 0.374717 0.797600 0.663137 11.00000 0.03140 0.01190 = 0.03638 -0.00566 0.00713 -0.00010 C39 1 0.415804 0.756707 0.680463 11.00000 0.03996 0.03048 = 0.02128 0.00076 0.00350 0.00001 AFIX 43 H39 2 0.420381 0.720673 0.717734 11.00000 -1.20000 AFIX 0 C40 1 0.449869 0.768615 0.643399 11.00000 0.03657 0.03000 = 0.02188 -0.00230 0.00612 0.00416 C41 1 0.441457 0.815354 0.588579 11.00000 0.03324 0.02668 = 0.03650 -0.01062 0.00855 -0.00121 AFIX 43 H41 2 0.463987 0.819001 0.562356 11.00000 -1.20000 AFIX 0 C42 1 0.401691 0.857259 0.569929 11.00000 0.03124 0.02188 = 0.03966 -0.00808 0.00554 -0.00353 C43 1 0.337770 0.788627 0.703752 11.00000 0.03112 0.03003 = 0.03062 -0.00314 0.00499 0.00002 AFIX 13 H43 2 0.311491 0.781698 0.679011 11.00000 -1.20000 AFIX 0 C44 1 0.340003 0.666545 0.740449 11.00000 0.02689 0.02433 = 0.04145 -0.00261 0.01352 -0.00389 C45 1 0.317009 0.556966 0.724933 11.00000 0.03903 0.03702 = 0.04454 -0.01505 0.00835 -0.00495 AFIX 43 H45 2 0.299737 0.557451 0.690829 11.00000 -1.20000 AFIX 0 C46 1 0.319158 0.444980 0.759528 11.00000 0.05892 0.01823 = 0.09015 -0.00690 0.02470 -0.00883 AFIX 43 H46 2 0.302869 0.371242 0.748773 11.00000 -1.20000 AFIX 0 C47 1 0.343970 0.440926 0.807629 11.00000 0.05449 0.02247 = 0.05427 0.00216 0.02030 -0.00024 AFIX 43 H47 2 0.345933 0.363406 0.829470 11.00000 -1.20000 AFIX 0 C48 1 0.366650 0.549273 0.825420 11.00000 0.05310 0.03232 = 0.04498 0.00246 0.01176 0.00621 AFIX 43 H48 2 0.383688 0.547522 0.859729 11.00000 -1.20000 AFIX 0 C49 1 0.363852 0.661515 0.791583 11.00000 0.04396 0.01945 = 0.03766 0.00381 0.00891 0.00214 AFIX 43 H49 2 0.378763 0.736638 0.804040 11.00000 -1.20000 AFIX 0 C50 1 0.332491 0.906596 0.741430 11.00000 0.03901 0.02244 = 0.02720 0.00475 0.00985 0.00233 C51 1 0.293244 0.930730 0.763989 11.00000 0.04393 0.04455 = 0.02453 -0.00053 0.01101 0.00149 AFIX 43 H51 2 0.269785 0.878913 0.752106 11.00000 -1.20000 AFIX 0 C52 1 0.287394 1.029007 0.803609 11.00000 0.05056 0.03721 = 0.03984 -0.00450 0.01996 0.00811 AFIX 43 H52 2 0.260305 1.043168 0.819214 11.00000 -1.20000 AFIX 0 C53 1 0.321214 1.106110 0.820208 11.00000 0.05586 0.02303 = 0.04591 -0.00124 0.01780 -0.00097 AFIX 43 H53 2 0.317387 1.174050 0.847096 11.00000 -1.20000 AFIX 0 C54 1 0.359476 1.085139 0.798390 11.00000 0.05366 0.02158 = 0.05252 0.00712 -0.00144 -0.00704 AFIX 43 H54 2 0.382444 1.139256 0.809974 11.00000 -1.20000 AFIX 0 C55 1 0.366397 0.985430 0.758956 11.00000 0.03726 0.02817 = 0.03622 0.00303 0.00977 0.00020 AFIX 43 H55 2 0.393794 0.971503 0.744283 11.00000 -1.20000 AFIX 0 C56 1 0.494393 0.730874 0.663521 11.00000 0.03236 0.04204 = 0.03822 0.00434 0.00774 0.00154 PART 1 C57 1 0.513383 0.848712 0.698430 21.00000 0.04460 0.04941 = 0.07142 -0.00415 -0.01102 0.00298 AFIX 137 H57A 2 0.544043 0.837574 0.703507 21.00000 -1.50000 H57B 2 0.500413 0.852950 0.736244 21.00000 -1.50000 H57C 2 0.507516 0.928978 0.677272 21.00000 -1.50000 AFIX 0 C58 1 0.523974 0.700882 0.616913 21.00000 0.04077 0.06348 = 0.04898 0.01389 0.00842 0.02530 AFIX 137 H58A 2 0.512678 0.629081 0.593667 21.00000 -1.50000 H58B 2 0.551570 0.676525 0.633821 21.00000 -1.50000 H58C 2 0.527237 0.777204 0.592430 21.00000 -1.50000 AFIX 0 C59 1 0.494683 0.611672 0.705583 21.00000 0.06449 0.04474 = 0.07919 0.01804 0.03115 0.02317 AFIX 137 H59A 2 0.482613 0.536288 0.685563 21.00000 -1.50000 H59B 2 0.477768 0.631834 0.739181 21.00000 -1.50000 H59C 2 0.523849 0.592629 0.718209 21.00000 -1.50000 AFIX 0 PART 2 C57' 1 0.525046 0.842167 0.653220 -21.00000 0.03510 0.04515 = 0.07852 0.01698 -0.01666 0.00138 AFIX 137 H57D 2 0.514113 0.921346 0.670590 -21.00000 -1.50000 H57E 2 0.527929 0.855159 0.611711 -21.00000 -1.50000 H57F 2 0.552758 0.821391 0.670752 -21.00000 -1.50000 AFIX 0 C58' 1 0.509015 0.616167 0.624933 -21.00000 0.04171 0.05211 = 0.09449 -0.01503 0.00274 0.01355 AFIX 137 H58D 2 0.540001 0.612341 0.625501 -21.00000 -1.50000 H58E 2 0.498466 0.629438 0.585314 -21.00000 -1.50000 H58F 2 0.497738 0.534856 0.639808 -21.00000 -1.50000 AFIX 0 C59' 1 0.496511 0.673380 0.721216 -21.00000 0.02316 0.12668 = 0.06666 0.04717 0.01299 0.02763 AFIX 137 H59D 2 0.491588 0.740480 0.750065 -21.00000 -1.50000 H59E 2 0.524542 0.635078 0.728147 -21.00000 -1.50000 H59F 2 0.474820 0.606146 0.724009 -21.00000 -1.50000 AFIX 0 PART 0 C60 1 0.392962 0.912222 0.510367 11.00000 0.03363 0.02689 = 0.02412 0.00557 0.00478 -0.00461 AFIX 13 H60 2 0.361840 0.902374 0.502788 11.00000 -1.20000 AFIX 0 C61 1 0.401997 1.055954 0.507234 11.00000 0.03166 0.03016 = 0.04159 0.00324 0.01086 0.00598 C62 1 0.436543 1.114774 0.533034 11.00000 0.04368 0.02946 = 0.04771 0.01088 0.00017 0.00582 AFIX 43 H62 2 0.456102 1.063579 0.554837 11.00000 -1.20000 AFIX 0 C63 1 0.443839 1.247767 0.528216 11.00000 0.05435 0.03991 = 0.05703 0.01694 -0.00009 -0.00972 AFIX 43 H63 2 0.468654 1.285154 0.545112 11.00000 -1.20000 AFIX 0 C64 1 0.414520 1.324881 0.498525 11.00000 0.06815 0.02762 = 0.05421 0.00438 0.01369 0.00903 AFIX 43 H64 2 0.418570 1.415705 0.496140 11.00000 -1.20000 AFIX 0 C65 1 0.379809 1.268170 0.472834 11.00000 0.04581 0.04528 = 0.04124 0.00778 0.00770 0.00605 AFIX 43 H65 2 0.359759 1.320714 0.452583 11.00000 -1.20000 AFIX 0 C66 1 0.373007 1.132969 0.475669 11.00000 0.03957 0.03869 = 0.02987 0.00714 0.00901 0.00545 AFIX 43 H66 2 0.349185 1.094888 0.456505 11.00000 -1.20000 AFIX 0 C67 1 0.414295 0.833528 0.464727 11.00000 0.03602 0.03810 = 0.02935 0.00458 -0.00201 0.00034 C68 1 0.447779 0.877689 0.432092 11.00000 0.03938 0.04908 = 0.03288 0.00269 0.00536 -0.00026 AFIX 43 H68 2 0.459635 0.960393 0.440008 11.00000 -1.20000 AFIX 0 C69 1 0.463980 0.803509 0.388561 11.00000 0.05051 0.06592 = 0.04004 0.00135 0.01208 0.00976 AFIX 43 H69 2 0.486741 0.835827 0.366866 11.00000 -1.20000 AFIX 0 C70 1 0.447665 0.683992 0.376265 11.00000 0.07427 0.04833 = 0.03257 -0.00002 0.00689 0.02151 AFIX 43 H70 2 0.458591 0.633784 0.345803 11.00000 -1.20000 AFIX 0 C71 1 0.415047 0.637295 0.408803 11.00000 0.07161 0.04144 = 0.03546 -0.00572 0.00059 0.00768 AFIX 43 H71 2 0.404092 0.553378 0.401057 11.00000 -1.20000 AFIX 0 C72 1 0.398049 0.709970 0.452309 11.00000 0.04946 0.03424 = 0.03543 0.00510 -0.00123 -0.00592 AFIX 43 H72 2 0.375382 0.676475 0.473841 11.00000 -1.20000 AFIX 0 C73 1 0.169228 0.928666 0.416384 11.00000 0.03257 0.01987 = 0.02149 -0.00329 0.00781 -0.00562 AFIX 43 H73 2 0.155322 1.008125 0.423802 11.00000 -1.20000 AFIX 0 C74 1 0.171903 0.727034 0.362876 11.00000 0.06384 0.01508 = 0.03812 0.00050 -0.00753 0.00336 AFIX 137 H74A 2 0.202439 0.733818 0.370712 11.00000 -1.50000 H74B 2 0.166704 0.708300 0.321934 11.00000 -1.50000 H74C 2 0.160245 0.657184 0.386141 11.00000 -1.50000 AFIX 0 C75 1 0.112489 0.883440 0.348109 11.00000 0.03807 0.03447 = 0.04778 0.00461 -0.00528 -0.00563 AFIX 137 H75A 2 0.101575 0.964327 0.363903 11.00000 -1.50000 H75B 2 0.091718 0.814346 0.353260 11.00000 -1.50000 H75C 2 0.117610 0.894586 0.306973 11.00000 -1.50000 AFIX 0 C76 1 0.342355 0.436037 0.596724 11.00000 0.04080 0.01319 = 0.04078 -0.00297 -0.00359 0.00774 AFIX 43 H76 2 0.353569 0.519178 0.588815 11.00000 -1.20000 AFIX 0 C77 1 0.350329 0.230893 0.645793 11.00000 0.08837 0.03050 = 0.04448 0.00514 -0.02065 0.00801 AFIX 137 H77A 2 0.319843 0.223692 0.637637 11.00000 -1.50000 H77B 2 0.356140 0.215061 0.686848 11.00000 -1.50000 H77C 2 0.365394 0.166913 0.622919 11.00000 -1.50000 AFIX 0 C78 1 0.404502 0.403785 0.656393 11.00000 0.05311 0.05441 = 0.06831 -0.01181 -0.01731 0.01463 AFIX 137 H78A 2 0.426380 0.338214 0.650738 11.00000 -1.50000 H78B 2 0.401256 0.418778 0.697705 11.00000 -1.50000 H78C 2 0.412789 0.484588 0.637767 11.00000 -1.50000 AFIX 0 H11O 2 0.233208 0.531918 0.638640 11.00000 0.00512 H11P 2 0.235657 0.664489 0.615238 11.00000 0.08452 H12O 2 0.196258 0.619600 0.485416 11.00000 0.10155 H12P 2 0.220423 0.739236 0.470387 11.00000 0.04081 H13O 2 0.287273 0.455878 0.424940 11.00000 0.07655 H13P 2 0.298310 0.595104 0.433757 11.00000 0.03506 H14O 2 0.205834 1.081932 0.591511 11.00000 0.05760 H14P 2 0.219896 0.944092 0.587842 11.00000 0.23662 H15O 2 0.307797 1.123023 0.549560 11.00000 0.02932 H15P 2 0.286556 1.231497 0.515563 11.00000 0.28739 H16O 2 0.269996 1.165660 0.405764 11.00000 0.03087 H16P 2 0.262626 1.027579 0.386632 11.00000 0.21039 MOLE 2 O17 4 0.211125 0.261911 0.614459 11.00000 0.06292 0.02453 = 0.04120 0.00364 0.02303 0.01166 H17O 2 0.212253 0.309251 0.578859 11.00000 0.05684 H17P 2 0.190606 0.306008 0.635268 11.00000 0.04077 MOLE 3 O18 4 0.294155 0.768595 0.404905 11.00000 0.05177 0.02996 = 0.03432 -0.00022 0.00982 -0.00234 H18O 2 0.314306 0.807842 0.381483 11.00000 0.12297 H18P 2 0.301373 0.795943 0.443197 11.00000 0.07735 HKLF 4 REM AJ0116 in P2(1)/c REM wR2 = 0.3680, GooF = S = 1.214, Restrained GooF = 1.209 for all data REM R1 = 0.1476 for 10501 Fo > 4sig(Fo) and 0.1680 for all 12928 data REM 1024 parameters refined using 99 restraints END WGHT 0.1067 70.8510 REM Highest difference peak 0.828, deepest hole -1.149, 1-sigma level 0.122 Q1 1 0.2859 0.8176 0.6036 11.00000 0.05 0.83 Q2 1 0.2600 0.8058 0.5566 11.00000 0.05 0.71 Q3 1 0.2174 0.3085 0.3935 11.00000 0.05 0.66 Q4 1 0.1313 0.3212 0.4513 11.00000 0.05 0.62 Q5 1 0.2697 0.5311 0.4521 11.00000 0.05 0.61 ; _shelx_res_checksum 47488 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.26866(7) 0.5375(2) 0.52916(11) 0.0240(5) Uani 1 1 d . . . . . Mg2 Mg 0.23817(7) 1.0382(2) 0.49071(10) 0.0229(5) Uani 1 1 d D . . . . P1 P 0.21558(6) 0.32038(16) 0.45609(8) 0.0229(4) Uani 1 1 d . . . . . P2 P 0.29014(6) 0.81959(16) 0.56439(8) 0.0229(4) Uani 1 1 d . . . . . O1 O 0.17516(15) 0.4025(4) 0.4294(2) 0.0253(11) Uani 1 1 d . . . . . O2 O 0.22798(15) 0.3927(4) 0.5103(2) 0.0244(10) Uani 1 1 d . . . . . O3 O 0.19941(15) 0.1858(4) 0.4682(2) 0.0252(11) Uani 1 1 d . . . . . O4 O 0.24907(16) 0.3247(5) 0.4109(2) 0.0276(11) Uani 1 1 d . . . . . O5 O 0.32985(15) 0.9017(4) 0.5935(2) 0.0248(11) Uani 1 1 d . . . . . O6 O 0.30678(15) 0.6862(4) 0.5523(2) 0.0254(11) Uani 1 1 d . . . . . O7 O 0.27891(15) 0.8928(4) 0.5104(2) 0.0241(10) Uani 1 1 d . . . . . O8 O 0.25551(16) 0.8225(5) 0.6075(2) 0.0276(11) Uani 1 1 d . . . . . O9 O 0.30761(16) 0.4063(4) 0.5740(2) 0.0271(11) Uani 1 1 d . . . . . O10 O 0.20256(16) 0.9062(4) 0.4434(2) 0.0297(12) Uani 1 1 d . . . . . O11 O 0.23325(17) 0.5744(5) 0.6036(2) 0.0305(12) Uani 1 1 d D . . . . O12 O 0.22422(16) 0.6543(5) 0.4860(2) 0.0290(12) Uani 1 1 d D . . . . O13 O 0.30024(16) 0.5152(5) 0.4526(2) 0.0274(11) Uani 1 1 d D . . . . O14 O 0.20479(17) 1.0102(5) 0.5656(2) 0.0301(12) Uani 1 1 d D . . . . O15 O 0.28196(16) 1.1543(5) 0.5365(2) 0.0303(12) Uani 1 1 d D . . . . O16 O 0.27498(16) 1.0799(5) 0.4170(2) 0.0295(12) Uani 1 1 d D . . . . N1 N 0.3645(2) 0.3588(7) 0.6311(3) 0.0413(17) Uani 1 1 d . . . . . N2 N 0.1514(2) 0.8499(6) 0.3777(3) 0.0287(14) Uani 1 1 d . . . . . C1 C 0.1368(2) 0.3443(6) 0.4148(3) 0.0261(16) Uani 1 1 d . . . . . C2 C 0.1298(2) 0.2985(6) 0.3594(3) 0.0244(15) Uani 1 1 d . . . . . C3 C 0.0905(2) 0.2393(7) 0.3474(4) 0.0296(17) Uani 1 1 d . . . . . H3 H 0.084922 0.206287 0.309730 0.036 Uiso 1 1 calc R U . . . C4 C 0.0596(2) 0.2273(7) 0.3880(4) 0.0293(16) Uani 1 1 d . . . . . C5 C 0.0674(2) 0.2788(7) 0.4421(3) 0.0258(15) Uani 1 1 d . . . . . H5 H 0.046059 0.273690 0.469979 0.031 Uiso 1 1 calc R U . . . C6 C 0.1059(2) 0.3381(7) 0.4570(3) 0.0284(16) Uani 1 1 d . . . . . C7 C 0.1612(3) 0.3202(7) 0.3123(3) 0.0293(16) Uani 1 1 d . . . . . H7 H 0.188551 0.343958 0.332046 0.035 Uiso 1 1 calc R U . . . C8 C 0.1495(2) 0.4333(7) 0.2730(3) 0.0296(17) Uani 1 1 d . . . . . C9 C 0.1788(3) 0.4769(7) 0.2339(3) 0.0334(18) Uani 1 1 d . . . . . H9 H 0.205063 0.433411 0.230611 0.040 Uiso 1 1 calc R U . . . C10 C 0.1697(3) 0.5841(8) 0.1994(4) 0.042(2) Uani 1 1 d . . . . . H10 H 0.190240 0.613498 0.173264 0.050 Uiso 1 1 calc R U . . . C11 C 0.1318(3) 0.6481(8) 0.2024(4) 0.0390(19) Uani 1 1 d . . . . . H11 H 0.125571 0.720167 0.178298 0.047 Uiso 1 1 calc R U . . . C12 C 0.1030(3) 0.6045(7) 0.2415(4) 0.0353(18) Uani 1 1 d . . . . . H12 H 0.076670 0.648217 0.244022 0.042 Uiso 1 1 calc R U . . . C13 C 0.1109(2) 0.4996(7) 0.2772(3) 0.0299(16) Uani 1 1 d . . . . . H13 H 0.090547 0.472795 0.304166 0.036 Uiso 1 1 calc R U . . . C14 C 0.1693(2) 0.1940(7) 0.2800(3) 0.0251(15) Uani 1 1 d . . . . . C15 C 0.2000(3) 0.1107(8) 0.3019(4) 0.0374(19) Uani 1 1 d . . . . . H15 H 0.216202 0.134436 0.335289 0.045 Uiso 1 1 calc R U . . . C16 C 0.2075(3) -0.0075(8) 0.2753(4) 0.042(2) Uani 1 1 d . . . . . H16 H 0.228773 -0.063836 0.290428 0.050 Uiso 1 1 calc R U . . . C17 C 0.1844(3) -0.0419(8) 0.2281(4) 0.041(2) Uani 1 1 d . . . . . H17 H 0.189432 -0.122828 0.210251 0.049 Uiso 1 1 calc R U . . . C18 C 0.1533(3) 0.0401(8) 0.2054(4) 0.039(2) Uani 1 1 d . . . . . H18 H 0.136808 0.013899 0.172623 0.047 Uiso 1 1 calc R U . . . C19 C 0.1463(3) 0.1598(8) 0.2303(4) 0.0359(18) Uani 1 1 d . . . . . H19 H 0.126118 0.217757 0.213652 0.043 Uiso 1 1 calc R U . . . C20 C 0.0167(2) 0.1629(7) 0.3740(4) 0.0308(17) Uani 1 1 d . . . . . C21 C 0.0144(3) 0.1040(8) 0.3138(4) 0.0341(18) Uani 1 1 d . . . . . H21A H 0.017680 0.172290 0.284980 0.051 Uiso 1 1 calc R U . . . H21B H -0.013099 0.061612 0.307625 0.051 Uiso 1 1 calc R U . . . H21C H 0.037056 0.040163 0.309966 0.051 Uiso 1 1 calc R U . . . C22 C 0.0076(3) 0.0592(8) 0.4194(4) 0.0384(19) Uani 1 1 d . . . . . H22A H -0.020264 0.020930 0.411281 0.058 Uiso 1 1 calc R U . . . H22B H 0.007980 0.098916 0.457742 0.058 Uiso 1 1 calc R U . . . H22C H 0.029324 -0.008317 0.418218 0.058 Uiso 1 1 calc R U . . . C23 C -0.0182(3) 0.2684(8) 0.3767(4) 0.040(2) Uani 1 1 d . . . . . H23A H -0.012026 0.337642 0.349393 0.061 Uiso 1 1 calc R U . . . H23B H -0.018770 0.304002 0.415779 0.061 Uiso 1 1 calc R U . . . H23C H -0.045737 0.229942 0.366704 0.061 Uiso 1 1 calc R U . . . C24 C 0.1138(2) 0.4025(7) 0.5141(3) 0.0287(16) Uani 1 1 d . . . . . H24 H 0.144728 0.393596 0.523580 0.034 Uiso 1 1 calc R U . . . C25 C 0.0902(3) 0.3368(7) 0.5627(4) 0.0330(17) Uani 1 1 d . . . . . C26 C 0.0566(3) 0.3933(8) 0.5909(4) 0.040(2) Uani 1 1 d . . . . . H26 H 0.046508 0.475721 0.578900 0.048 Uiso 1 1 calc R U . . . C27 C 0.0376(3) 0.3305(9) 0.6365(4) 0.050(2) Uani 1 1 d . . . . . H27 H 0.014995 0.371170 0.655748 0.060 Uiso 1 1 calc R U . . . C28 C 0.0513(3) 0.2096(9) 0.6540(4) 0.048(2) Uani 1 1 d . . . . . H28 H 0.038235 0.166910 0.685063 0.058 Uiso 1 1 calc R U . . . C29 C 0.0841(3) 0.1516(8) 0.6258(4) 0.044(2) Uani 1 1 d . . . . . H29 H 0.093693 0.068273 0.637329 0.053 Uiso 1 1 calc R U . . . C30 C 0.1031(3) 0.2157(7) 0.5804(4) 0.0351(18) Uani 1 1 d . . . . . H30 H 0.125560 0.174609 0.561145 0.042 Uiso 1 1 calc R U . . . C31 C 0.1044(2) 0.5482(7) 0.5098(3) 0.0294(17) Uani 1 1 d . . . . . C32 C 0.0708(3) 0.5961(7) 0.4772(3) 0.0318(17) Uani 1 1 d . . . . . H32 H 0.052791 0.538051 0.456432 0.038 Uiso 1 1 calc R U . . . C33 C 0.0629(3) 0.7295(8) 0.4743(4) 0.0358(18) Uani 1 1 d . . . . . H33 H 0.039501 0.761482 0.452023 0.043 Uiso 1 1 calc R U . . . C34 C 0.0895(3) 0.8146(7) 0.5043(4) 0.0364(19) Uani 1 1 d . . . . . H34 H 0.084416 0.905029 0.502411 0.044 Uiso 1 1 calc R U . . . C35 C 0.1232(3) 0.7681(8) 0.5366(4) 0.039(2) Uani 1 1 d . . . . . C36 C 0.1307(2) 0.6351(7) 0.5396(3) 0.0302(17) Uani 1 1 d . . . . . H36 H 0.153940 0.603401 0.562151 0.036 Uiso 1 1 calc R U . . . C37 C 0.3690(2) 0.8502(6) 0.6087(3) 0.0216(14) Uani 1 1 d . . . . . C38 C 0.3747(2) 0.7976(6) 0.6631(3) 0.0264(16) Uani 1 1 d . . . . . C39 C 0.4158(2) 0.7567(7) 0.6805(3) 0.0305(17) Uani 1 1 d . . . . . H39 H 0.420381 0.720673 0.717734 0.037 Uiso 1 1 calc R U . . . C40 C 0.4499(2) 0.7686(7) 0.6434(3) 0.0294(16) Uani 1 1 d . . . . . C41 C 0.4415(2) 0.8154(7) 0.5886(4) 0.0320(17) Uani 1 1 d . . . . . H41 H 0.463987 0.819001 0.562356 0.038 Uiso 1 1 calc R U . . . C42 C 0.4017(2) 0.8573(7) 0.5699(4) 0.0308(17) Uani 1 1 d . . . . . C43 C 0.3378(2) 0.7886(7) 0.7038(3) 0.0305(16) Uani 1 1 d . . . . . H43 H 0.311491 0.781698 0.679011 0.037 Uiso 1 1 calc R U . . . C44 C 0.3400(2) 0.6665(7) 0.7404(4) 0.0307(17) Uani 1 1 d . . . . . C45 C 0.3170(3) 0.5570(8) 0.7249(4) 0.040(2) Uani 1 1 d . . . . . H45 H 0.299737 0.557451 0.690829 0.048 Uiso 1 1 calc R U . . . C46 C 0.3192(3) 0.4450(8) 0.7595(5) 0.055(3) Uani 1 1 d . . . . . H46 H 0.302869 0.371242 0.748773 0.066 Uiso 1 1 calc R U . . . C47 C 0.3440(3) 0.4409(8) 0.8076(4) 0.043(2) Uani 1 1 d . . . . . H47 H 0.345933 0.363406 0.829470 0.052 Uiso 1 1 calc R U . . . C48 C 0.3667(3) 0.5493(8) 0.8254(4) 0.043(2) Uani 1 1 d . . . . . H48 H 0.383688 0.547522 0.859729 0.052 Uiso 1 1 calc R U . . . C49 C 0.3639(3) 0.6615(7) 0.7916(4) 0.0335(18) Uani 1 1 d . . . . . H49 H 0.378763 0.736638 0.804040 0.040 Uiso 1 1 calc R U . . . C50 C 0.3325(2) 0.9066(7) 0.7414(3) 0.0294(16) Uani 1 1 d . . . . . C51 C 0.2932(3) 0.9307(9) 0.7640(3) 0.0375(19) Uani 1 1 d . . . . . H51 H 0.269785 0.878913 0.752106 0.045 Uiso 1 1 calc R U . . . C52 C 0.2874(3) 1.0290(8) 0.8036(4) 0.042(2) Uani 1 1 d . . . . . H52 H 0.260305 1.043168 0.819214 0.051 Uiso 1 1 calc R U . . . C53 C 0.3212(3) 1.1061(8) 0.8202(4) 0.041(2) Uani 1 1 d . . . . . H53 H 0.317387 1.174050 0.847096 0.050 Uiso 1 1 calc R U . . . C54 C 0.3595(3) 1.0851(8) 0.7984(4) 0.043(2) Uani 1 1 d . . . . . H54 H 0.382444 1.139256 0.809974 0.051 Uiso 1 1 calc R U . . . C55 C 0.3664(3) 0.9854(8) 0.7590(4) 0.0337(18) Uani 1 1 d . . . . . H55 H 0.393794 0.971503 0.744283 0.040 Uiso 1 1 calc R U . . . C56 C 0.4944(3) 0.7309(8) 0.6635(4) 0.0374(18) Uani 1 1 d . U . . . C57 C 0.5134(7) 0.849(2) 0.6984(12) 0.055(6) Uani 0.51(2) 1 d . U P A 1 H57A H 0.544043 0.837574 0.703507 0.083 Uiso 0.51(2) 1 calc R U P A 1 H57B H 0.500413 0.852950 0.736244 0.083 Uiso 0.51(2) 1 calc R U P A 1 H57C H 0.507516 0.928978 0.677272 0.083 Uiso 0.51(2) 1 calc R U P A 1 C58 C 0.5240(6) 0.701(3) 0.6169(9) 0.051(6) Uani 0.51(2) 1 d . U P A 1 H58A H 0.512678 0.629081 0.593667 0.076 Uiso 0.51(2) 1 calc R U P A 1 H58B H 0.551570 0.676525 0.633821 0.076 Uiso 0.51(2) 1 calc R U P A 1 H58C H 0.527237 0.777204 0.592430 0.076 Uiso 0.51(2) 1 calc R U P A 1 C59 C 0.4947(12) 0.612(2) 0.7056(14) 0.062(8) Uani 0.51(2) 1 d . U P A 1 H59A H 0.482613 0.536288 0.685563 0.093 Uiso 0.51(2) 1 calc R U P A 1 H59B H 0.477768 0.631834 0.739181 0.093 Uiso 0.51(2) 1 calc R U P A 1 H59C H 0.523849 0.592629 0.718209 0.093 Uiso 0.51(2) 1 calc R U P A 1 C57' C 0.5250(6) 0.842(2) 0.6532(13) 0.053(7) Uani 0.49(2) 1 d . U P A 2 H57D H 0.514113 0.921346 0.670590 0.080 Uiso 0.49(2) 1 calc R U P A 2 H57E H 0.527929 0.855159 0.611711 0.080 Uiso 0.49(2) 1 calc R U P A 2 H57F H 0.552758 0.821391 0.670752 0.080 Uiso 0.49(2) 1 calc R U P A 2 C58' C 0.5090(7) 0.616(3) 0.6249(13) 0.063(7) Uani 0.49(2) 1 d . U P A 2 H58D H 0.540001 0.612341 0.625501 0.094 Uiso 0.49(2) 1 calc R U P A 2 H58E H 0.498466 0.629438 0.585314 0.094 Uiso 0.49(2) 1 calc R U P A 2 H58F H 0.497738 0.534856 0.639808 0.094 Uiso 0.49(2) 1 calc R U P A 2 C59' C 0.4965(8) 0.673(4) 0.7212(14) 0.072(9) Uani 0.49(2) 1 d . U P A 2 H59D H 0.491588 0.740480 0.750065 0.108 Uiso 0.49(2) 1 calc R U P A 2 H59E H 0.524542 0.635078 0.728147 0.108 Uiso 0.49(2) 1 calc R U P A 2 H59F H 0.474820 0.606146 0.724009 0.108 Uiso 0.49(2) 1 calc R U P A 2 C60 C 0.3930(2) 0.9122(7) 0.5104(3) 0.0281(16) Uani 1 1 d . . . . . H60 H 0.361840 0.902374 0.502788 0.034 Uiso 1 1 calc R U . . . C61 C 0.4020(2) 1.0560(8) 0.5072(4) 0.0343(18) Uani 1 1 d . . . . . C62 C 0.4365(3) 1.1148(8) 0.5330(4) 0.040(2) Uani 1 1 d . . . . . H62 H 0.456102 1.063579 0.554837 0.048 Uiso 1 1 calc R U . . . C63 C 0.4438(3) 1.2478(9) 0.5282(4) 0.050(2) Uani 1 1 d . . . . . H63 H 0.468654 1.285154 0.545112 0.061 Uiso 1 1 calc R U . . . C64 C 0.4145(3) 1.3249(9) 0.4985(4) 0.050(2) Uani 1 1 d . . . . . H64 H 0.418570 1.415705 0.496140 0.060 Uiso 1 1 calc R U . . . C65 C 0.3798(3) 1.2682(9) 0.4728(4) 0.044(2) Uani 1 1 d . . . . . H65 H 0.359759 1.320714 0.452583 0.053 Uiso 1 1 calc R U . . . C66 C 0.3730(3) 1.1330(8) 0.4757(4) 0.0359(18) Uani 1 1 d . . . . . H66 H 0.349185 1.094888 0.456505 0.043 Uiso 1 1 calc R U . . . C67 C 0.4143(3) 0.8335(8) 0.4647(3) 0.0345(18) Uani 1 1 d . . . . . C68 C 0.4478(3) 0.8777(9) 0.4321(4) 0.040(2) Uani 1 1 d . . . . . H68 H 0.459635 0.960393 0.440008 0.048 Uiso 1 1 calc R U . . . C69 C 0.4640(3) 0.8035(11) 0.3886(4) 0.052(2) Uani 1 1 d . . . . . H69 H 0.486741 0.835827 0.366866 0.062 Uiso 1 1 calc R U . . . C70 C 0.4477(3) 0.6840(10) 0.3763(4) 0.052(2) Uani 1 1 d . . . . . H70 H 0.458591 0.633784 0.345803 0.062 Uiso 1 1 calc R U . . . C71 C 0.4150(3) 0.6373(10) 0.4088(4) 0.050(2) Uani 1 1 d . . . . . H71 H 0.404092 0.553378 0.401057 0.059 Uiso 1 1 calc R U . . . C72 C 0.3980(3) 0.7100(8) 0.4523(4) 0.0398(19) Uani 1 1 d . . . . . H72 H 0.375382 0.676475 0.473841 0.048 Uiso 1 1 calc R U . . . C73 C 0.1692(2) 0.9287(7) 0.4164(3) 0.0245(15) Uani 1 1 d . . . . . H73 H 0.155322 1.008125 0.423802 0.029 Uiso 1 1 calc R U . . . C74 C 0.1719(3) 0.7270(7) 0.3629(4) 0.039(2) Uani 1 1 d . . . . . H74A H 0.202439 0.733818 0.370712 0.059 Uiso 1 1 calc R U . . . H74B H 0.166704 0.708300 0.321934 0.059 Uiso 1 1 calc R U . . . H74C H 0.160245 0.657184 0.386141 0.059 Uiso 1 1 calc R U . . . C75 C 0.1125(3) 0.8834(8) 0.3481(4) 0.040(2) Uani 1 1 d . . . . . H75A H 0.101575 0.964327 0.363903 0.060 Uiso 1 1 calc R U . . . H75B H 0.091718 0.814346 0.353260 0.060 Uiso 1 1 calc R U . . . H75C H 0.117610 0.894586 0.306973 0.060 Uiso 1 1 calc R U . . . C76 C 0.3424(3) 0.4360(7) 0.5967(4) 0.0317(17) Uani 1 1 d . . . . . H76 H 0.353569 0.519178 0.588815 0.038 Uiso 1 1 calc R U . . . C77 C 0.3503(4) 0.2309(9) 0.6458(4) 0.055(3) Uani 1 1 d . . . . . H77A H 0.319843 0.223692 0.637637 0.082 Uiso 1 1 calc R U . . . H77B H 0.356140 0.215061 0.686848 0.082 Uiso 1 1 calc R U . . . H77C H 0.365394 0.166913 0.622919 0.082 Uiso 1 1 calc R U . . . C78 C 0.4045(3) 0.4038(11) 0.6564(5) 0.059(3) Uani 1 1 d . . . . . H78A H 0.426380 0.338214 0.650738 0.088 Uiso 1 1 calc R U . . . H78B H 0.401256 0.418778 0.697705 0.088 Uiso 1 1 calc R U . . . H78C H 0.412789 0.484588 0.637767 0.088 Uiso 1 1 calc R U . . . H11O H 0.2332(19) 0.532(5) 0.639(2) 0.005(15) Uiso 1 1 d D . . . . H11P H 0.236(4) 0.664(4) 0.615(4) 0.08(4) Uiso 1 1 d D . . . . H12O H 0.196(2) 0.620(10) 0.485(6) 0.10(5) Uiso 1 1 d D . . . . H12P H 0.220(3) 0.739(5) 0.470(4) 0.04(2) Uiso 1 1 d D . . . . H13O H 0.287(3) 0.456(7) 0.425(4) 0.08(4) Uiso 1 1 d D . . . . H13P H 0.298(3) 0.595(5) 0.434(3) 0.04(2) Uiso 1 1 d D . . . . H14O H 0.206(3) 1.082(7) 0.592(4) 0.06(3) Uiso 1 1 d D . . . . H14P H 0.220(5) 0.944(11) 0.588(4) 0.24(12) Uiso 1 1 d D . . . . H15O H 0.3078(18) 1.123(7) 0.550(3) 0.03(2) Uiso 1 1 d D . . . . H15P H 0.287(5) 1.231(10) 0.516(7) 0.29(15) Uiso 1 1 d D . . . . H16O H 0.270(3) 1.166(5) 0.406(3) 0.03(2) Uiso 1 1 d D . . . . H16P H 0.263(5) 1.028(10) 0.387(3) 0.21(10) Uiso 1 1 d D . . . . O17 O 0.2111(2) 0.2619(5) 0.6145(3) 0.0425(15) Uani 1 1 d D . . . . H17O H 0.212(3) 0.309(9) 0.579(3) 0.06(3) Uiso 1 1 d D . . . . H17P H 0.191(2) 0.306(8) 0.635(3) 0.04(2) Uiso 1 1 d D . . . . O18 O 0.29416(19) 0.7686(5) 0.4049(3) 0.0385(14) Uani 1 1 d D . . . . H18O H 0.314(4) 0.808(14) 0.381(4) 0.12(6) Uiso 1 1 d D . . . . H18P H 0.301(3) 0.796(11) 0.443(2) 0.08(4) Uiso 1 1 d D . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0304(13) 0.0108(11) 0.0311(13) -0.0013(9) 0.0035(10) 0.0008(9) Mg2 0.0300(13) 0.0094(11) 0.0296(13) 0.0008(9) 0.0048(10) -0.0007(9) P1 0.0275(9) 0.0101(8) 0.0312(10) -0.0001(7) 0.0043(7) 0.0001(6) P2 0.0304(10) 0.0118(8) 0.0267(10) 0.0000(7) 0.0043(7) 0.0012(7) O1 0.028(3) 0.015(2) 0.033(3) 0.000(2) 0.000(2) -0.0020(19) O2 0.034(3) 0.014(2) 0.025(3) -0.0007(19) 0.006(2) -0.0022(19) O3 0.028(3) 0.012(2) 0.036(3) 0.001(2) 0.004(2) 0.0010(18) O4 0.031(3) 0.018(2) 0.034(3) 0.000(2) 0.006(2) -0.001(2) O5 0.027(3) 0.010(2) 0.037(3) -0.003(2) 0.002(2) -0.0003(18) O6 0.033(3) 0.011(2) 0.032(3) -0.003(2) 0.003(2) -0.0002(19) O7 0.031(3) 0.016(2) 0.026(3) 0.0008(19) 0.006(2) -0.0026(19) O8 0.038(3) 0.017(2) 0.028(3) 0.000(2) 0.002(2) 0.000(2) O9 0.035(3) 0.014(2) 0.033(3) 0.000(2) 0.000(2) 0.001(2) O10 0.031(3) 0.011(2) 0.047(3) -0.004(2) -0.003(2) -0.0030(19) O11 0.045(3) 0.017(3) 0.031(3) 0.004(2) 0.010(2) -0.001(2) O12 0.033(3) 0.012(2) 0.042(3) 0.003(2) 0.003(2) 0.004(2) O13 0.039(3) 0.016(2) 0.027(3) -0.004(2) 0.007(2) -0.002(2) O14 0.038(3) 0.017(3) 0.036(3) 0.000(2) 0.010(2) 0.003(2) O15 0.029(3) 0.020(3) 0.042(3) -0.004(2) -0.002(2) 0.002(2) O16 0.036(3) 0.017(3) 0.036(3) 0.003(2) 0.007(2) 0.001(2) N1 0.050(4) 0.024(3) 0.049(5) -0.006(3) -0.015(3) 0.006(3) N2 0.036(3) 0.023(3) 0.026(3) 0.001(3) -0.003(3) 0.002(3) C1 0.027(4) 0.008(3) 0.044(5) 0.005(3) -0.001(3) 0.005(3) C2 0.035(4) 0.012(3) 0.026(4) 0.000(3) 0.007(3) 0.002(3) C3 0.030(4) 0.014(3) 0.044(5) -0.003(3) -0.002(3) 0.003(3) C4 0.029(4) 0.017(3) 0.042(5) 0.006(3) 0.001(3) 0.001(3) C5 0.032(4) 0.021(4) 0.024(4) -0.001(3) 0.004(3) 0.003(3) C6 0.028(4) 0.020(4) 0.037(4) -0.007(3) 0.004(3) 0.007(3) C7 0.040(4) 0.021(4) 0.027(4) -0.003(3) 0.006(3) -0.006(3) C8 0.040(4) 0.017(4) 0.032(4) 0.007(3) -0.001(3) -0.008(3) C9 0.048(5) 0.020(4) 0.033(4) -0.004(3) 0.010(3) -0.006(3) C10 0.059(6) 0.028(4) 0.039(5) 0.000(4) 0.009(4) -0.011(4) C11 0.054(5) 0.030(4) 0.033(5) 0.006(3) -0.004(4) -0.008(4) C12 0.042(4) 0.020(4) 0.044(5) -0.001(3) -0.006(4) 0.004(3) C13 0.035(4) 0.023(4) 0.031(4) 0.001(3) 0.002(3) -0.007(3) C14 0.033(4) 0.024(4) 0.018(4) 0.006(3) 0.010(3) -0.001(3) C15 0.032(4) 0.037(5) 0.043(5) -0.001(4) 0.005(3) 0.000(3) C16 0.039(5) 0.026(4) 0.061(6) 0.000(4) 0.014(4) 0.003(3) C17 0.058(5) 0.022(4) 0.043(5) -0.003(4) 0.021(4) -0.007(4) C18 0.058(5) 0.027(4) 0.032(4) -0.003(3) 0.004(4) -0.010(4) C19 0.040(4) 0.024(4) 0.044(5) 0.003(3) 0.002(4) -0.007(3) C20 0.032(4) 0.021(4) 0.039(5) 0.005(3) 0.001(3) 0.002(3) C21 0.036(4) 0.027(4) 0.039(5) -0.001(3) -0.001(3) -0.001(3) C22 0.038(4) 0.026(4) 0.052(5) 0.004(4) 0.004(4) -0.003(3) C23 0.036(4) 0.028(4) 0.057(6) -0.004(4) 0.002(4) 0.003(3) C24 0.026(4) 0.019(4) 0.041(5) -0.006(3) 0.003(3) -0.001(3) C25 0.042(4) 0.023(4) 0.034(4) -0.004(3) -0.001(3) -0.007(3) C26 0.049(5) 0.021(4) 0.051(5) 0.002(4) 0.015(4) 0.003(3) C27 0.067(6) 0.034(5) 0.049(6) -0.002(4) 0.019(5) -0.007(4) C28 0.066(6) 0.040(5) 0.039(5) 0.004(4) 0.004(4) -0.024(4) C29 0.065(6) 0.022(4) 0.046(5) 0.007(4) -0.006(4) -0.010(4) C30 0.037(4) 0.024(4) 0.043(5) -0.004(3) -0.009(4) 0.002(3) C31 0.039(4) 0.016(4) 0.034(4) 0.001(3) 0.012(3) 0.005(3) C32 0.044(5) 0.022(4) 0.030(4) -0.005(3) 0.007(3) -0.002(3) C33 0.049(5) 0.028(4) 0.031(4) 0.007(3) 0.012(4) 0.004(3) C34 0.051(5) 0.018(4) 0.041(5) 0.001(3) 0.017(4) -0.001(3) C35 0.049(5) 0.023(4) 0.045(5) -0.005(3) 0.020(4) -0.004(3) C36 0.032(4) 0.022(4) 0.037(4) -0.006(3) 0.009(3) -0.001(3) C37 0.029(4) 0.008(3) 0.028(4) -0.002(3) 0.003(3) 0.000(2) C38 0.031(4) 0.012(3) 0.036(4) -0.006(3) 0.007(3) 0.000(3) C39 0.040(4) 0.030(4) 0.021(4) 0.001(3) 0.003(3) 0.000(3) C40 0.037(4) 0.030(4) 0.022(4) -0.002(3) 0.006(3) 0.004(3) C41 0.033(4) 0.027(4) 0.036(5) -0.011(3) 0.009(3) -0.001(3) C42 0.031(4) 0.022(4) 0.040(5) -0.008(3) 0.006(3) -0.004(3) C43 0.031(4) 0.030(4) 0.031(4) -0.003(3) 0.005(3) 0.000(3) C44 0.027(4) 0.024(4) 0.041(5) -0.003(3) 0.014(3) -0.004(3) C45 0.039(5) 0.037(5) 0.045(5) -0.015(4) 0.008(4) -0.005(4) C46 0.059(6) 0.018(4) 0.090(8) -0.007(5) 0.025(6) -0.009(4) C47 0.054(5) 0.022(4) 0.054(6) 0.002(4) 0.020(5) 0.000(4) C48 0.053(5) 0.032(5) 0.045(5) 0.002(4) 0.012(4) 0.006(4) C49 0.044(5) 0.019(4) 0.038(5) 0.004(3) 0.009(4) 0.002(3) C50 0.039(4) 0.022(4) 0.027(4) 0.005(3) 0.010(3) 0.002(3) C51 0.044(5) 0.045(5) 0.025(4) -0.001(3) 0.011(3) 0.001(4) C52 0.051(5) 0.037(5) 0.040(5) -0.005(4) 0.020(4) 0.008(4) C53 0.056(5) 0.023(4) 0.046(5) -0.001(4) 0.018(4) -0.001(4) C54 0.054(5) 0.022(4) 0.053(6) 0.007(4) -0.001(4) -0.007(4) C55 0.037(4) 0.028(4) 0.036(4) 0.003(3) 0.010(3) 0.000(3) C56 0.032(4) 0.042(5) 0.038(5) 0.004(3) 0.008(3) 0.002(3) C57 0.045(11) 0.049(10) 0.071(16) -0.004(9) -0.011(10) 0.003(8) C58 0.041(10) 0.063(15) 0.049(10) 0.014(8) 0.008(7) 0.025(10) C59 0.064(15) 0.045(10) 0.079(17) 0.018(10) 0.031(13) 0.023(11) C57' 0.035(10) 0.045(10) 0.079(17) 0.017(10) -0.017(10) 0.001(7) C58' 0.042(12) 0.052(12) 0.094(15) -0.015(12) 0.003(11) 0.014(10) C59' 0.023(10) 0.13(3) 0.067(11) 0.047(14) 0.013(11) 0.028(16) C60 0.034(4) 0.027(4) 0.024(4) 0.006(3) 0.005(3) -0.005(3) C61 0.032(4) 0.030(4) 0.042(5) 0.003(3) 0.011(3) 0.006(3) C62 0.044(5) 0.029(4) 0.048(5) 0.011(4) 0.000(4) 0.006(4) C63 0.054(6) 0.040(5) 0.057(6) 0.017(4) 0.000(5) -0.010(4) C64 0.068(6) 0.028(5) 0.054(6) 0.004(4) 0.014(5) 0.009(4) C65 0.046(5) 0.045(5) 0.041(5) 0.008(4) 0.008(4) 0.006(4) C66 0.040(4) 0.039(5) 0.030(4) 0.007(3) 0.009(3) 0.005(3) C67 0.036(4) 0.038(5) 0.029(4) 0.005(3) -0.002(3) 0.000(3) C68 0.039(5) 0.049(5) 0.033(5) 0.003(4) 0.005(4) 0.000(4) C69 0.051(6) 0.066(7) 0.040(5) 0.001(5) 0.012(4) 0.010(5) C70 0.074(7) 0.048(6) 0.033(5) 0.000(4) 0.007(5) 0.022(5) C71 0.072(7) 0.041(5) 0.035(5) -0.006(4) 0.001(4) 0.008(5) C72 0.049(5) 0.034(5) 0.035(5) 0.005(4) -0.001(4) -0.006(4) C73 0.033(4) 0.020(3) 0.021(4) -0.003(3) 0.008(3) -0.006(3) C74 0.064(6) 0.015(4) 0.038(5) 0.001(3) -0.008(4) 0.003(3) C75 0.038(5) 0.034(5) 0.048(5) 0.005(4) -0.005(4) -0.006(3) C76 0.041(4) 0.013(3) 0.041(5) -0.003(3) -0.004(4) 0.008(3) C77 0.088(8) 0.031(5) 0.044(6) 0.005(4) -0.021(5) 0.008(5) C78 0.053(6) 0.054(6) 0.068(7) -0.012(5) -0.017(5) 0.015(5) O17 0.063(4) 0.025(3) 0.041(4) 0.004(3) 0.023(3) 0.012(3) O18 0.052(4) 0.030(3) 0.034(3) 0.000(3) 0.010(3) -0.002(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 Mg1 O6 176.2(2) . . O2 Mg1 O13 92.9(2) . . O6 Mg1 O13 90.8(2) . . O2 Mg1 O12 84.8(2) . . O6 Mg1 O12 94.3(2) . . O13 Mg1 O12 89.2(2) . . O2 Mg1 O9 89.4(2) . . O6 Mg1 O9 91.3(2) . . O13 Mg1 O9 93.7(2) . . O12 Mg1 O9 173.6(2) . . O2 Mg1 O11 87.9(2) . . O6 Mg1 O11 88.3(2) . . O13 Mg1 O11 174.7(2) . . O12 Mg1 O11 85.7(2) . . O9 Mg1 O11 91.5(2) . . O3 Mg2 O7 177.3(2) 1_565 . O3 Mg2 O10 92.5(2) 1_565 . O7 Mg2 O10 87.9(2) . . O3 Mg2 O14 90.2(2) 1_565 . O7 Mg2 O14 92.4(2) . . O10 Mg2 O14 94.1(2) . . O3 Mg2 O15 94.9(2) 1_565 . O7 Mg2 O15 84.5(2) . . O10 Mg2 O15 171.6(2) . . O14 Mg2 O15 89.9(2) . . O3 Mg2 O16 88.8(2) 1_565 . O7 Mg2 O16 88.5(2) . . O10 Mg2 O16 90.5(2) . . O14 Mg2 O16 175.4(2) . . O15 Mg2 O16 85.7(2) . . O3 Mg2 P1 24.20(14) 1_565 1_565 O7 Mg2 P1 153.79(17) . 1_565 O10 Mg2 P1 111.40(17) . 1_565 O14 Mg2 P1 103.24(16) . 1_565 O15 Mg2 P1 74.77(16) . 1_565 O16 Mg2 P1 74.30(15) . 1_565 O2 P1 O4 113.2(3) . . O2 P1 O3 112.5(3) . . O4 P1 O3 113.8(3) . . O2 P1 O1 104.0(3) . . O4 P1 O1 106.0(3) . . O3 P1 O1 106.4(3) . . O2 P1 Mg2 101.4(2) . 1_545 O4 P1 Mg2 92.7(2) . 1_545 O3 P1 Mg2 33.17(19) . 1_545 O1 P1 Mg2 139.04(19) . 1_545 O7 P2 O8 112.7(3) . . O7 P2 O6 112.5(3) . . O8 P2 O6 114.0(3) . . O7 P2 O5 104.1(3) . . O8 P2 O5 106.1(3) . . O6 P2 O5 106.4(3) . . C1 O1 P1 122.2(4) . . P1 O2 Mg1 134.5(3) . . P1 O3 Mg2 122.6(3) . 1_545 C37 O5 P2 125.0(4) . . P2 O6 Mg1 122.6(3) . . P2 O7 Mg2 134.3(3) . . C76 O9 Mg1 123.5(5) . . C73 O10 Mg2 126.3(5) . . C76 N1 C77 122.6(7) . . C76 N1 C78 119.5(8) . . C77 N1 C78 117.9(8) . . C73 N2 C75 121.2(7) . . C73 N2 C74 120.4(6) . . C75 N2 C74 118.4(7) . . C2 C1 O1 119.5(6) . . C2 C1 C6 122.5(7) . . O1 C1 C6 118.0(7) . . C1 C2 C3 117.0(7) . . C1 C2 C7 122.0(7) . . C3 C2 C7 120.8(7) . . C4 C3 C2 122.7(7) . . C3 C4 C5 118.2(7) . . C3 C4 C20 122.0(7) . . C5 C4 C20 119.8(7) . . C4 C5 C6 122.0(7) . . C5 C6 C1 117.6(7) . . C5 C6 C24 122.5(7) . . C1 C6 C24 119.7(7) . . C2 C7 C8 113.3(6) . . C2 C7 C14 110.5(6) . . C8 C7 C14 113.8(6) . . C9 C8 C13 118.9(7) . . C9 C8 C7 119.1(7) . . C13 C8 C7 121.9(7) . . C8 C9 C10 120.3(8) . . C11 C10 C9 121.4(8) . . C10 C11 C12 118.0(8) . . C11 C12 C13 122.6(8) . . C12 C13 C8 118.9(7) . . C15 C14 C19 119.5(7) . . C15 C14 C7 118.5(7) . . C19 C14 C7 122.0(7) . . C14 C15 C16 120.6(8) . . C17 C16 C15 119.8(8) . . C16 C17 C18 120.7(8) . . C19 C18 C17 120.3(8) . . C18 C19 C14 119.1(8) . . C21 C20 C4 112.9(6) . . C21 C20 C22 110.2(7) . . C4 C20 C22 109.7(6) . . C21 C20 C23 107.5(7) . . C4 C20 C23 108.1(6) . . C22 C20 C23 108.4(7) . . C6 C24 C25 112.5(6) . . C6 C24 C31 110.5(6) . . C25 C24 C31 112.6(6) . . C30 C25 C26 117.8(8) . . C30 C25 C24 118.5(7) . . C26 C25 C24 123.7(7) . . C25 C26 C27 120.9(8) . . C28 C27 C26 120.5(9) . . C29 C28 C27 119.3(8) . . C28 C29 C30 119.8(8) . . C25 C30 C29 121.8(8) . . C32 C31 C36 118.7(7) . . C32 C31 C24 122.2(7) . . C36 C31 C24 119.1(7) . . C31 C32 C33 120.9(7) . . C34 C33 C32 119.5(8) . . C35 C34 C33 120.1(7) . . C34 C35 C36 119.9(8) . . C31 C36 C35 120.8(8) . . O5 C37 C38 118.6(6) . . O5 C37 C42 119.3(6) . . C38 C37 C42 122.1(7) . . C37 C38 C39 118.3(6) . . C37 C38 C43 120.4(7) . . C39 C38 C43 121.3(7) . . C40 C39 C38 120.9(7) . . C41 C40 C39 117.7(7) . . C41 C40 C56 121.8(7) . . C39 C40 C56 120.5(7) . . C40 C41 C42 123.2(7) . . C41 C42 C37 117.7(7) . . C41 C42 C60 123.0(7) . . C37 C42 C60 119.4(7) . . C50 C43 C38 114.0(6) . . C50 C43 C44 110.4(6) . . C38 C43 C44 111.8(6) . . C45 C44 C49 117.3(8) . . C45 C44 C43 121.0(8) . . C49 C44 C43 121.6(7) . . C44 C45 C46 120.4(9) . . C47 C46 C45 121.0(9) . . C46 C47 C48 120.4(9) . . C47 C48 C49 118.5(9) . . C44 C49 C48 122.3(8) . . C51 C50 C55 118.2(7) . . C51 C50 C43 118.6(7) . . C55 C50 C43 122.9(7) . . C50 C51 C52 121.4(8) . . C53 C52 C51 119.5(8) . . C54 C53 C52 120.0(8) . . C53 C54 C55 121.6(8) . . C50 C55 C54 119.2(7) . . C59' C56 C40 113.8(11) . . C58 C56 C40 115.2(10) . . C59' C56 C57' 115.8(18) . . C40 C56 C57' 110.1(9) . . C59' C56 C58' 102.1(19) . . C40 C56 C58' 107.7(10) . . C57' C56 C58' 106.5(15) . . C58 C56 C59 107.2(14) . . C40 C56 C59 112.4(15) . . C58 C56 C57 107.4(14) . . C40 C56 C57 107.2(9) . . C59 C56 C57 106.9(17) . . C67 C60 C42 111.4(6) . . C67 C60 C61 114.0(6) . . C42 C60 C61 112.5(6) . . C62 C61 C66 118.4(8) . . C62 C61 C60 124.2(7) . . C66 C61 C60 117.4(7) . . C61 C62 C63 122.1(8) . . C64 C63 C62 119.6(9) . . C65 C64 C63 119.1(9) . . C64 C65 C66 121.6(8) . . C61 C66 C65 119.1(8) . . C68 C67 C72 117.7(8) . . C68 C67 C60 124.4(8) . . C72 C67 C60 117.9(7) . . C69 C68 C67 121.2(9) . . C70 C69 C68 120.7(9) . . C69 C70 C71 119.0(9) . . C72 C71 C70 121.4(9) . . C71 C72 C67 119.9(9) . . O10 C73 N2 124.8(7) . . O9 C76 N1 123.7(7) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg1 O2 2.015(5) . Mg1 O6 2.018(5) . Mg1 O13 2.074(6) . Mg1 O12 2.089(5) . Mg1 O9 2.092(5) . Mg1 O11 2.119(6) . Mg2 O3 2.018(5) 1_565 Mg2 O7 2.024(5) . Mg2 O10 2.066(5) . Mg2 O14 2.078(6) . Mg2 O15 2.101(6) . Mg2 O16 2.139(6) . Mg2 P1 3.106(3) 1_565 P1 O2 1.507(5) . P1 O4 1.510(5) . P1 O3 1.512(5) . P1 O1 1.642(5) . P2 O7 1.500(5) . P2 O8 1.503(5) . P2 O6 1.505(5) . P2 O5 1.646(5) . O1 C1 1.387(8) . O5 C37 1.384(8) . O9 C76 1.244(9) . O10 C73 1.234(9) . N1 C76 1.316(10) . N1 C77 1.441(12) . N1 C78 1.458(12) . N2 C73 1.329(9) . N2 C75 1.434(10) . N2 C74 1.472(10) . C1 C2 1.383(11) . C1 C6 1.403(11) . C2 C3 1.408(10) . C2 C7 1.514(10) . C3 C4 1.381(11) . C4 C5 1.382(11) . C4 C20 1.536(10) . C5 C6 1.399(10) . C6 C24 1.499(11) . C7 C8 1.523(10) . C7 C14 1.531(10) . C8 C9 1.388(11) . C8 C13 1.406(11) . C9 C10 1.392(12) . C10 C11 1.374(13) . C11 C12 1.378(12) . C12 C13 1.385(11) . C14 C15 1.384(11) . C14 C19 1.394(11) . C15 C16 1.392(12) . C16 C17 1.348(13) . C17 C18 1.392(13) . C18 C19 1.387(12) . C20 C21 1.525(11) . C20 C22 1.538(11) . C20 C23 1.554(11) . C24 C25 1.529(11) . C24 C31 1.539(10) . C25 C30 1.378(11) . C25 C26 1.390(12) . C26 C27 1.392(12) . C27 C28 1.381(14) . C28 C29 1.377(14) . C29 C30 1.396(13) . C31 C32 1.380(11) . C31 C36 1.395(11) . C32 C33 1.404(11) . C33 C34 1.393(12) . C34 C35 1.374(13) . C35 C36 1.397(11) . C37 C38 1.384(10) . C37 C42 1.390(10) . C38 C39 1.414(11) . C38 C43 1.523(10) . C39 C40 1.402(10) . C40 C41 1.381(11) . C40 C56 1.522(11) . C41 C42 1.388(11) . C42 C60 1.514(11) . C43 C50 1.513(11) . C43 C44 1.524(11) . C44 C45 1.389(11) . C44 C49 1.391(12) . C45 C46 1.410(14) . C46 C47 1.348(15) . C47 C48 1.387(13) . C48 C49 1.403(12) . C50 C51 1.382(11) . C50 C55 1.399(11) . C51 C52 1.387(12) . C52 C53 1.381(13) . C53 C54 1.341(13) . C54 C55 1.400(12) . C56 C59' 1.47(3) . C56 C58 1.48(2) . C56 C57' 1.53(2) . C56 C58' 1.56(2) . C56 C59 1.57(3) . C56 C57 1.57(2) . C60 C67 1.510(11) . C60 C61 1.516(11) . C61 C62 1.374(12) . C61 C66 1.406(11) . C62 C63 1.400(12) . C63 C64 1.392(14) . C64 C65 1.367(14) . C65 C66 1.417(13) . C67 C68 1.395(12) . C67 C72 1.405(12) . C68 C69 1.379(13) . C69 C70 1.367(15) . C70 C71 1.382(15) . C71 C72 1.380(13) . 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 _geom_hbond_publ_flag C73 H73 O3 0.95 2.51 3.062(8) 117.0 1_565 yes C76 H76 O6 0.95 2.41 2.995(9) 119.2 . yes O11 H11P O8 0.97(5) 1.76(6) 2.662(7) 152(10) . yes O12 H12P O7 0.96(4) 2.59(8) 3.057(7) 110(6) . yes O12 H12P O10 0.96(4) 1.92(5) 2.864(7) 170(7) . yes O13 H13O O4 0.97(5) 1.84(7) 2.712(7) 148(10) . yes O13 H13P O18 0.94(4) 1.92(4) 2.850(8) 173(7) . yes O14 H14O O17 0.96(5) 1.94(6) 2.845(8) 157(9) 1_565 yes O15 H15O O5 0.92(4) 2.59(7) 3.281(7) 132(6) . yes O16 H16O O4 0.94(4) 1.78(5) 2.664(7) 156(8) 1_565 yes O17 H17O O2 0.96(4) 1.89(5) 2.834(8) 167(8) . yes O18 H18P O7 0.96(5) 2.00(8) 2.819(8) 143(10) . yes