#------------------------------------------------------------------------------ #$Date: 2019-05-17 04:32:53 +0300 (Fri, 17 May 2019) $ #$Revision: 215227 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700000.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_7700000 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_sum 'C108 H114 Mg2 N8 O14 P2' _chemical_formula_weight 1858.63 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _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 104.515(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 18.6977(5) _cell_length_b 13.5431(4) _cell_length_c 19.4511(6) _cell_measurement_reflns_used 17762 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.8110 _cell_measurement_theta_min 2.7030 _cell_volume 4768.3(2) _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 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0460 _diffrn_reflns_av_unetI/netI 0.0376 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 51169 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.499 _diffrn_reflns_theta_min 2.635 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.129 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.38947 _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 1.295 _exptl_crystal_description trapezoid _exptl_crystal_F_000 1968 _exptl_crystal_size_max 0.398 _exptl_crystal_size_mid 0.353 _exptl_crystal_size_min 0.236 _refine_diff_density_max 0.375 _refine_diff_density_min -0.393 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 619 _refine_ls_number_reflns 9858 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0412 _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^)+(0.0460P)^2^+2.2472P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0984 _refine_ls_wR_factor_ref 0.1030 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8140 _reflns_number_total 9858 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00687g2.cif _cod_data_source_block aj0215r _cod_database_code 7700000 _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 0.950 _shelx_estimated_absorpt_t_max 0.970 _shelx_res_file ; TITL aj0215r_a.res in P2(1)/n shelx.res created by SHELXL-2016/6 at 15:45:48 on 11-Jun-2018 CELL 0.71073 18.6977 13.5431 19.4511 90.000 104.515 90.000 ZERR 2.00 0.0005 0.0004 0.0006 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H MG N O P UNIT 216 228 4 16 28 4 MERG 2 OMIT -3.00 53.00 DFIX 0.955 0.02 O6 H6O O6 H6P DFIX 1.515 0.02 H6O H6P EQIV $1 -x+1, -y+1, -z+1 EQIV $2 x+1/2, -y+1/2, z+1/2 HTAB C39 O4_$1 HTAB C49 O3_$1 HTAB C49 O4_$1 HTAB C50 O7_$2 HTAB C53 O1 HTAB O6 O3 FMAP 2 PLAN -5 SIZE 0.236 0.353 0.398 ACTA BOND $H LIST 4 L.S. 24 TEMP -153.00 WGHT 0.046000 2.247200 FVAR 0.30541 MOLE 1 MG1 3 0.515812 0.328477 0.542022 11.00000 0.01446 0.01179 = 0.01517 0.00205 0.00231 0.00184 P1 6 0.381266 0.477757 0.472038 11.00000 0.01164 0.01287 = 0.01162 0.00058 0.00222 0.00109 O1 5 0.300118 0.475667 0.491564 11.00000 0.01216 0.01289 = 0.01532 0.00077 0.00316 0.00082 O2 5 0.432702 0.424957 0.533459 11.00000 0.01532 0.01955 = 0.01401 0.00228 0.00318 0.00468 O3 5 0.369283 0.421786 0.403108 11.00000 0.01744 0.01927 = 0.01430 -0.00162 0.00271 0.00254 O4 5 0.399353 0.585854 0.467005 11.00000 0.01489 0.01449 = 0.02240 0.00078 0.00693 0.00096 N1 4 0.449780 0.193309 0.551236 11.00000 0.02347 0.02324 = 0.01927 -0.00180 0.00379 -0.00332 N2 4 0.594827 0.200930 0.558557 11.00000 0.02604 0.01432 = 0.02205 0.00285 0.00463 0.00017 C1 1 0.262619 0.559255 0.503525 11.00000 0.01060 0.01260 = 0.01539 0.00059 0.00448 -0.00092 C2 1 0.277999 0.599648 0.572156 11.00000 0.01123 0.01766 = 0.01294 0.00247 0.00338 -0.00081 C3 1 0.237148 0.680225 0.584102 11.00000 0.01582 0.02003 = 0.01162 -0.00057 0.00379 -0.00074 AFIX 43 H3 2 0.247012 0.707228 0.630610 11.00000 -1.20000 AFIX 0 C4 1 0.181824 0.723585 0.530365 11.00000 0.01296 0.01543 = 0.01699 0.00202 0.00598 -0.00037 C5 1 0.168701 0.681842 0.463107 11.00000 0.01221 0.01753 = 0.01417 0.00276 0.00203 0.00060 AFIX 43 H5 2 0.132244 0.710685 0.425496 11.00000 -1.20000 AFIX 0 C6 1 0.207230 0.598759 0.448647 11.00000 0.01299 0.01583 = 0.01331 0.00085 0.00359 -0.00169 C7 1 0.334838 0.548303 0.631583 11.00000 0.01344 0.01953 = 0.01170 0.00041 0.00249 0.00080 AFIX 13 H7 2 0.373911 0.521748 0.609705 11.00000 -1.20000 AFIX 0 C8 1 0.374028 0.615746 0.692588 11.00000 0.01060 0.02176 = 0.01439 -0.00050 0.00272 0.00236 C9 1 0.399178 0.709056 0.678922 11.00000 0.01463 0.02391 = 0.01691 0.00024 0.00442 0.00159 AFIX 43 H9 2 0.389009 0.732393 0.631396 11.00000 -1.20000 AFIX 0 C10 1 0.438729 0.768213 0.733524 11.00000 0.01518 0.02321 = 0.02659 -0.00194 0.00574 -0.00173 AFIX 43 H10 2 0.455174 0.831564 0.723149 11.00000 -1.20000 AFIX 0 C11 1 0.454377 0.735273 0.803218 11.00000 0.01834 0.03188 = 0.02165 -0.01000 -0.00006 -0.00304 AFIX 43 H11 2 0.481234 0.775859 0.840709 11.00000 -1.20000 AFIX 0 C12 1 0.430520 0.642977 0.817478 11.00000 0.02463 0.03463 = 0.01513 -0.00013 -0.00042 -0.00088 AFIX 43 H12 2 0.441541 0.619655 0.865039 11.00000 -1.20000 AFIX 0 C13 1 0.390494 0.583715 0.762929 11.00000 0.01978 0.02380 = 0.01708 0.00161 0.00133 -0.00067 AFIX 43 H13 2 0.374132 0.520515 0.773725 11.00000 -1.20000 AFIX 0 C14 1 0.299395 0.459462 0.658033 11.00000 0.01781 0.02105 = 0.00881 0.00090 -0.00113 -0.00154 C15 1 0.331200 0.366787 0.660341 11.00000 0.02464 0.02335 = 0.01898 0.00336 0.00353 0.00256 AFIX 43 H15 2 0.374456 0.358081 0.643776 11.00000 -1.20000 AFIX 0 C16 1 0.300192 0.286260 0.686788 11.00000 0.03844 0.02106 = 0.02651 0.00659 0.00260 0.00197 AFIX 43 H16 2 0.322234 0.222877 0.687965 11.00000 -1.20000 AFIX 0 C17 1 0.237268 0.298269 0.711404 11.00000 0.03454 0.02994 = 0.02255 0.00870 0.00327 -0.01057 AFIX 43 H17 2 0.216190 0.243359 0.729541 11.00000 -1.20000 AFIX 0 C18 1 0.205433 0.390606 0.709381 11.00000 0.02531 0.03797 = 0.02312 0.00424 0.00741 -0.00689 AFIX 43 H18 2 0.162417 0.399274 0.726340 11.00000 -1.20000 AFIX 0 C19 1 0.235954 0.470449 0.682760 11.00000 0.02123 0.02556 = 0.02025 0.00150 0.00569 -0.00016 AFIX 43 H19 2 0.213454 0.533568 0.681285 11.00000 -1.20000 AFIX 0 C20 1 0.137993 0.811419 0.548166 11.00000 0.02104 0.02108 = 0.01853 -0.00084 0.00628 0.00514 C21 1 0.190959 0.895950 0.579965 11.00000 0.03766 0.02366 = 0.03056 -0.00777 -0.00396 0.00689 AFIX 137 H21A 2 0.227422 0.872069 0.622075 11.00000 -1.50000 H21B 2 0.162794 0.950485 0.593421 11.00000 -1.50000 H21C 2 0.216399 0.919142 0.544655 11.00000 -1.50000 AFIX 0 C22 1 0.096467 0.777698 0.602823 11.00000 0.03769 0.04908 = 0.03498 0.00872 0.02349 0.01960 AFIX 137 H22A 2 0.063067 0.723339 0.582950 11.00000 -1.50000 H22B 2 0.067770 0.832998 0.614422 11.00000 -1.50000 H22C 2 0.132049 0.755226 0.645996 11.00000 -1.50000 AFIX 0 C23 1 0.081412 0.850594 0.483185 11.00000 0.02358 0.02547 = 0.02576 -0.00152 0.00353 0.01006 AFIX 137 H23A 2 0.106781 0.872051 0.447370 11.00000 -1.50000 H23B 2 0.055023 0.906674 0.497094 11.00000 -1.50000 H23C 2 0.046090 0.798220 0.463354 11.00000 -1.50000 AFIX 0 C24 1 0.189544 0.554213 0.374396 11.00000 0.01775 0.01805 = 0.01387 -0.00026 0.00073 0.00515 AFIX 13 H24 2 0.227267 0.501684 0.374934 11.00000 -1.20000 AFIX 0 C25 1 0.113778 0.504314 0.351162 11.00000 0.02675 0.01576 = 0.01705 0.00438 -0.00396 -0.00049 C26 1 0.057789 0.515526 0.385617 11.00000 0.02472 0.02356 = 0.03177 0.00067 0.00022 -0.00318 AFIX 43 H26 2 0.066291 0.553677 0.427880 11.00000 -1.20000 AFIX 0 C27 1 -0.011280 0.471105 0.358701 11.00000 0.02644 0.03561 = 0.05169 0.00905 -0.00121 -0.00914 AFIX 43 H27 2 -0.049503 0.479957 0.382389 11.00000 -1.20000 AFIX 0 C28 1 -0.023803 0.414634 0.297946 11.00000 0.04560 0.04070 = 0.04275 0.01135 -0.01672 -0.02400 AFIX 43 H28 2 -0.070681 0.384800 0.279524 11.00000 -1.20000 AFIX 0 C29 1 0.032118 0.401563 0.263905 11.00000 0.07118 0.03641 = 0.02168 0.00299 -0.00925 -0.02667 AFIX 43 H29 2 0.023885 0.361821 0.222412 11.00000 -1.20000 AFIX 0 C30 1 0.099843 0.446057 0.290009 11.00000 0.05016 0.02611 = 0.01863 0.00173 0.00025 -0.00932 AFIX 43 H30 2 0.137721 0.436901 0.265934 11.00000 -1.20000 AFIX 0 C31 1 0.198488 0.630500 0.319174 11.00000 0.02016 0.02021 = 0.01107 -0.00113 0.00341 0.00453 C32 1 0.139546 0.684662 0.279531 11.00000 0.01766 0.02416 = 0.01871 0.00088 0.00139 0.00240 AFIX 43 H32 2 0.091411 0.673765 0.285859 11.00000 -1.20000 AFIX 0 C33 1 0.149800 0.754429 0.230835 11.00000 0.02457 0.02286 = 0.01720 0.00124 -0.00166 0.00595 AFIX 43 H33 2 0.108677 0.790713 0.204115 11.00000 -1.20000 AFIX 0 C34 1 0.218986 0.771690 0.220787 11.00000 0.03314 0.03310 = 0.01930 0.00854 0.00851 0.00579 AFIX 43 H34 2 0.225884 0.819425 0.187242 11.00000 -1.20000 AFIX 0 C35 1 0.278283 0.718553 0.260218 11.00000 0.02691 0.06270 = 0.04072 0.02719 0.01888 0.01295 AFIX 43 H35 2 0.326380 0.730138 0.254001 11.00000 -1.20000 AFIX 0 C36 1 0.268018 0.648326 0.308872 11.00000 0.02356 0.05095 = 0.02865 0.01989 0.00986 0.01666 AFIX 43 H36 2 0.309214 0.612030 0.335442 11.00000 -1.20000 AFIX 0 C37 1 0.490059 0.108876 0.570032 11.00000 0.02697 0.01904 = 0.01717 -0.00093 0.00660 -0.00115 C38 1 0.568432 0.113939 0.575253 11.00000 0.02599 0.01999 = 0.01702 0.00078 0.00606 0.00127 C39 1 0.666507 0.205290 0.561262 11.00000 0.02526 0.02362 = 0.03584 0.00547 0.00867 0.00469 AFIX 43 H39 2 0.685744 0.265243 0.547941 11.00000 -1.20000 AFIX 0 C40 1 0.715455 0.125566 0.582871 11.00000 0.02968 0.02930 = 0.04686 0.00644 0.01064 0.00705 AFIX 43 H40 2 0.766602 0.132593 0.585396 11.00000 -1.20000 AFIX 0 C41 1 0.688266 0.038644 0.599997 11.00000 0.03321 0.02791 = 0.03860 0.00519 0.00835 0.01234 AFIX 43 H41 2 0.720455 -0.015863 0.614667 11.00000 -1.20000 AFIX 0 C42 1 0.612834 0.029249 0.596062 11.00000 0.03467 0.01865 = 0.02200 0.00216 0.01003 0.00444 C43 1 0.578361 -0.060877 0.608597 11.00000 0.04617 0.01991 = 0.02617 0.00437 0.01147 0.00630 AFIX 43 H43 2 0.607817 -0.118277 0.621755 11.00000 -1.20000 AFIX 0 C44 1 0.505134 -0.066213 0.602173 11.00000 0.04972 0.01771 = 0.02583 0.00153 0.01496 -0.00645 AFIX 43 H44 2 0.483858 -0.127505 0.610170 11.00000 -1.20000 AFIX 0 C45 1 0.458526 0.018797 0.583490 11.00000 0.03444 0.02358 = 0.02109 -0.00259 0.00817 -0.00604 C46 1 0.382240 0.018399 0.577293 11.00000 0.03507 0.03419 = 0.03907 -0.00466 0.01411 -0.01623 AFIX 43 H46 2 0.358492 -0.040303 0.586620 11.00000 -1.20000 AFIX 0 C47 1 0.342302 0.102210 0.557904 11.00000 0.02909 0.03652 = 0.04878 -0.00771 0.01471 -0.01080 AFIX 43 H47 2 0.290446 0.102268 0.552937 11.00000 -1.20000 AFIX 0 C48 1 0.378498 0.188923 0.545253 11.00000 0.02426 0.03070 = 0.03354 -0.00325 0.00663 0.00004 AFIX 43 H48 2 0.349899 0.246968 0.531748 11.00000 -1.20000 AFIX 0 MOLE 2 N3 4 0.561216 0.432104 0.751498 11.00000 0.02306 0.02256 = 0.01834 0.00257 0.00711 -0.00178 O5 5 0.531878 0.337507 0.652425 11.00000 0.01866 0.02324 = 0.01755 0.00418 0.00138 0.00117 C49 1 0.558867 0.413369 0.684360 11.00000 0.01440 0.02065 = 0.01960 0.00551 0.00517 0.00443 AFIX 43 H49 2 0.579166 0.461089 0.658844 11.00000 -1.20000 AFIX 0 C50 1 0.600809 0.517692 0.787380 11.00000 0.04204 0.02921 = 0.03180 -0.00515 0.01065 -0.00627 AFIX 137 H50A 2 0.629543 0.547851 0.757122 11.00000 -1.50000 H50B 2 0.634193 0.496947 0.832365 11.00000 -1.50000 H50C 2 0.565341 0.565887 0.796807 11.00000 -1.50000 AFIX 0 C51 1 0.527207 0.365986 0.792938 11.00000 0.03414 0.03720 = 0.02248 0.00642 0.01190 -0.00519 AFIX 137 H51A 2 0.487995 0.327992 0.760973 11.00000 -1.50000 H51B 2 0.506087 0.404702 0.825606 11.00000 -1.50000 H51C 2 0.564610 0.320688 0.820176 11.00000 -1.50000 AFIX 0 MOLE 3 N4 4 0.160298 0.240151 0.479598 11.00000 0.04283 0.02885 = 0.02345 0.00307 0.00005 -0.00355 O7 5 0.155383 0.076074 0.452426 11.00000 0.09333 0.03382 = 0.04301 0.00506 -0.00175 -0.01914 C52 1 0.141171 0.146350 0.487199 11.00000 0.05317 0.04399 = 0.03097 0.01052 -0.00145 -0.01467 AFIX 43 H52 2 0.114694 0.132826 0.521925 11.00000 -1.20000 AFIX 0 C53 1 0.198079 0.265523 0.425570 11.00000 0.04945 0.03596 = 0.03466 0.00670 0.00341 -0.00815 AFIX 137 H53A 2 0.217927 0.205479 0.409151 11.00000 -1.50000 H53B 2 0.238653 0.311170 0.445478 11.00000 -1.50000 H53C 2 0.163246 0.297104 0.385489 11.00000 -1.50000 AFIX 0 C54 1 0.140696 0.320270 0.520462 11.00000 0.07916 0.05614 = 0.03437 -0.00321 0.00573 0.01767 AFIX 137 H54A 2 0.118442 0.293433 0.557058 11.00000 -1.50000 H54B 2 0.105201 0.363839 0.488950 11.00000 -1.50000 H54C 2 0.185155 0.357856 0.543083 11.00000 -1.50000 AFIX 0 MOLE 4 O6 5 0.487493 0.311487 0.429605 11.00000 0.02120 0.02147 = 0.02071 -0.00213 0.00550 0.00513 H6O 2 0.441874 0.345426 0.416620 11.00000 0.06577 H6P 2 0.521734 0.349640 0.416243 11.00000 0.06516 HKLF 4 REM aj0215r_a.res in P2(1)/n REM R1 = 0.0412 for 8140 Fo > 4sig(Fo) and 0.0529 for all 9858 data REM 619 parameters refined using 3 restraints END WGHT 0.0460 2.2472 REM Highest difference peak 0.375, deepest hole -0.393, 1-sigma level 0.047 Q1 1 0.6678 0.0998 0.5847 11.00000 0.05 0.37 Q2 1 0.3796 0.0785 0.5950 11.00000 0.05 0.37 Q3 1 0.4179 0.2303 0.5608 11.00000 0.05 0.31 Q4 1 0.2979 0.1116 0.5695 11.00000 0.05 0.30 Q5 1 0.6565 0.0349 0.6297 11.00000 0.05 0.28 ; _shelx_res_checksum 22014 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Mg1 Mg 0.51581(3) 0.32848(4) 0.54202(3) 0.01406(12) Uani 1 1 d . . P1 P 0.38127(2) 0.47776(3) 0.47204(2) 0.01217(9) Uani 1 1 d . . O1 O 0.30012(5) 0.47567(7) 0.49156(5) 0.0135(2) Uani 1 1 d . . O2 O 0.43270(5) 0.42496(8) 0.53346(5) 0.0164(2) Uani 1 1 d . . O3 O 0.36928(5) 0.42179(8) 0.40311(5) 0.0172(2) Uani 1 1 d . . O4 O 0.39935(5) 0.58585(8) 0.46700(6) 0.0169(2) Uani 1 1 d . . N1 N 0.44978(7) 0.19331(10) 0.55124(7) 0.0223(3) Uani 1 1 d . . N2 N 0.59483(7) 0.20093(10) 0.55856(7) 0.0211(3) Uani 1 1 d . . C1 C 0.26262(7) 0.55925(11) 0.50353(8) 0.0126(3) Uani 1 1 d . . C2 C 0.27800(8) 0.59965(11) 0.57216(7) 0.0139(3) Uani 1 1 d . . C3 C 0.23715(8) 0.68022(12) 0.58410(8) 0.0158(3) Uani 1 1 d . . H3 H 0.247012 0.707228 0.630610 0.019 Uiso 1 1 calc R U C4 C 0.18182(8) 0.72358(11) 0.53036(8) 0.0147(3) Uani 1 1 d . . C5 C 0.16870(8) 0.68184(11) 0.46311(8) 0.0149(3) Uani 1 1 d . . H5 H 0.132244 0.710685 0.425496 0.018 Uiso 1 1 calc R U C6 C 0.20723(8) 0.59876(11) 0.44865(8) 0.0140(3) Uani 1 1 d . . C7 C 0.33484(8) 0.54830(11) 0.63158(7) 0.0150(3) Uani 1 1 d . . H7 H 0.373911 0.521748 0.609705 0.018 Uiso 1 1 calc R U C8 C 0.37403(8) 0.61575(12) 0.69259(8) 0.0157(3) Uani 1 1 d . . C9 C 0.39918(8) 0.70906(12) 0.67892(8) 0.0184(3) Uani 1 1 d . . H9 H 0.389009 0.732393 0.631396 0.022 Uiso 1 1 calc R U C10 C 0.43873(8) 0.76821(13) 0.73352(9) 0.0216(3) Uani 1 1 d . . H10 H 0.455174 0.831564 0.723149 0.026 Uiso 1 1 calc R U C11 C 0.45438(9) 0.73527(13) 0.80322(9) 0.0249(4) Uani 1 1 d . . H11 H 0.481234 0.775859 0.840709 0.030 Uiso 1 1 calc R U C12 C 0.43052(9) 0.64298(14) 0.81748(9) 0.0258(4) Uani 1 1 d . . H12 H 0.441541 0.619655 0.865039 0.031 Uiso 1 1 calc R U C13 C 0.39049(8) 0.58371(13) 0.76293(8) 0.0208(3) Uani 1 1 d . . H13 H 0.374132 0.520515 0.773725 0.025 Uiso 1 1 calc R U C14 C 0.29939(8) 0.45946(12) 0.65803(7) 0.0167(3) Uani 1 1 d . . C15 C 0.33120(9) 0.36679(12) 0.66034(8) 0.0227(4) Uani 1 1 d . . H15 H 0.374456 0.358081 0.643776 0.027 Uiso 1 1 calc R U C16 C 0.30019(10) 0.28626(14) 0.68679(9) 0.0297(4) Uani 1 1 d . . H16 H 0.322234 0.222877 0.687965 0.036 Uiso 1 1 calc R U C17 C 0.23727(10) 0.29827(14) 0.71140(9) 0.0297(4) Uani 1 1 d . . H17 H 0.216190 0.243359 0.729541 0.036 Uiso 1 1 calc R U C18 C 0.20543(10) 0.39061(14) 0.70938(9) 0.0286(4) Uani 1 1 d . . H18 H 0.162417 0.399274 0.726340 0.034 Uiso 1 1 calc R U C19 C 0.23595(9) 0.47045(13) 0.68276(8) 0.0223(4) Uani 1 1 d . . H19 H 0.213454 0.533568 0.681285 0.027 Uiso 1 1 calc R U C20 C 0.13799(9) 0.81142(12) 0.54817(8) 0.0200(3) Uani 1 1 d . . C21 C 0.19096(10) 0.89595(14) 0.57997(10) 0.0329(4) Uani 1 1 d . . H21A H 0.227422 0.872069 0.622075 0.049 Uiso 1 1 calc R U H21B H 0.162794 0.950485 0.593421 0.049 Uiso 1 1 calc R U H21C H 0.216399 0.919142 0.544655 0.049 Uiso 1 1 calc R U C22 C 0.09647(11) 0.77770(16) 0.60282(10) 0.0380(5) Uani 1 1 d . . H22A H 0.063067 0.723339 0.582950 0.057 Uiso 1 1 calc R U H22B H 0.067770 0.832998 0.614422 0.057 Uiso 1 1 calc R U H22C H 0.132049 0.755226 0.645996 0.057 Uiso 1 1 calc R U C23 C 0.08141(9) 0.85059(13) 0.48319(9) 0.0254(4) Uani 1 1 d . . H23A H 0.106781 0.872051 0.447370 0.038 Uiso 1 1 calc R U H23B H 0.055023 0.906674 0.497094 0.038 Uiso 1 1 calc R U H23C H 0.046090 0.798220 0.463354 0.038 Uiso 1 1 calc R U C24 C 0.18954(8) 0.55421(12) 0.37440(8) 0.0171(3) Uani 1 1 d . . H24 H 0.227267 0.501684 0.374934 0.021 Uiso 1 1 calc R U C25 C 0.11378(9) 0.50431(12) 0.35116(8) 0.0215(4) Uani 1 1 d . . C26 C 0.05779(9) 0.51553(13) 0.38562(10) 0.0279(4) Uani 1 1 d . . H26 H 0.066291 0.553677 0.427880 0.033 Uiso 1 1 calc R U C27 C -0.01128(10) 0.47111(15) 0.35870(12) 0.0399(5) Uani 1 1 d . . H27 H -0.049503 0.479957 0.382389 0.048 Uiso 1 1 calc R U C28 C -0.02380(12) 0.41463(16) 0.29795(12) 0.0480(6) Uani 1 1 d . . H28 H -0.070681 0.384800 0.279524 0.058 Uiso 1 1 calc R U C29 C 0.03212(13) 0.40156(16) 0.26391(10) 0.0468(6) Uani 1 1 d . . H29 H 0.023885 0.361821 0.222412 0.056 Uiso 1 1 calc R U C30 C 0.09984(11) 0.44606(14) 0.29001(9) 0.0331(4) Uani 1 1 d . . H30 H 0.137721 0.436901 0.265934 0.040 Uiso 1 1 calc R U C31 C 0.19849(8) 0.63050(12) 0.31917(8) 0.0172(3) Uani 1 1 d . . C32 C 0.13955(9) 0.68466(12) 0.27953(8) 0.0207(3) Uani 1 1 d . . H32 H 0.091411 0.673765 0.285859 0.025 Uiso 1 1 calc R U C33 C 0.14980(9) 0.75443(12) 0.23083(8) 0.0228(4) Uani 1 1 d . . H33 H 0.108677 0.790713 0.204115 0.027 Uiso 1 1 calc R U C34 C 0.21899(10) 0.77169(14) 0.22079(9) 0.0282(4) Uani 1 1 d . . H34 H 0.225884 0.819425 0.187242 0.034 Uiso 1 1 calc R U C35 C 0.27828(10) 0.71855(17) 0.26022(11) 0.0416(5) Uani 1 1 d . . H35 H 0.326380 0.730138 0.254001 0.050 Uiso 1 1 calc R U C36 C 0.26802(10) 0.64833(15) 0.30887(10) 0.0338(5) Uani 1 1 d . . H36 H 0.309214 0.612030 0.335442 0.041 Uiso 1 1 calc R U C37 C 0.49006(9) 0.10888(12) 0.57003(8) 0.0209(3) Uani 1 1 d . . C38 C 0.56843(9) 0.11394(12) 0.57525(8) 0.0209(3) Uani 1 1 d . . C39 C 0.66651(9) 0.20529(13) 0.56126(10) 0.0281(4) Uani 1 1 d . . H39 H 0.685744 0.265243 0.547941 0.034 Uiso 1 1 calc R U C40 C 0.71545(10) 0.12557(14) 0.58287(11) 0.0351(4) Uani 1 1 d . . H40 H 0.766602 0.132593 0.585396 0.042 Uiso 1 1 calc R U C41 C 0.68827(10) 0.03864(14) 0.60000(10) 0.0334(4) Uani 1 1 d . . H41 H 0.720455 -0.015863 0.614667 0.040 Uiso 1 1 calc R U C42 C 0.61283(10) 0.02925(12) 0.59606(9) 0.0246(4) Uani 1 1 d . . C43 C 0.57836(11) -0.06088(13) 0.60860(9) 0.0303(4) Uani 1 1 d . . H43 H 0.607817 -0.118277 0.621755 0.036 Uiso 1 1 calc R U C44 C 0.50513(11) -0.06621(13) 0.60217(9) 0.0301(4) Uani 1 1 d . . H44 H 0.483858 -0.127505 0.610170 0.036 Uiso 1 1 calc R U C45 C 0.45853(10) 0.01880(13) 0.58349(9) 0.0262(4) Uani 1 1 d . . C46 C 0.38224(10) 0.01840(15) 0.57729(10) 0.0353(5) Uani 1 1 d . . H46 H 0.358492 -0.040303 0.586620 0.042 Uiso 1 1 calc R U C47 C 0.34230(11) 0.10221(15) 0.55790(11) 0.0372(5) Uani 1 1 d . . H47 H 0.290446 0.102268 0.552937 0.045 Uiso 1 1 calc R U C48 C 0.37850(9) 0.18892(14) 0.54525(10) 0.0296(4) Uani 1 1 d . . H48 H 0.349899 0.246968 0.531748 0.036 Uiso 1 1 calc R U N3 N 0.56122(7) 0.43210(10) 0.75150(7) 0.0210(3) Uani 1 1 d . . O5 O 0.53188(6) 0.33751(8) 0.65243(6) 0.0204(2) Uani 1 1 d . . C49 C 0.55887(8) 0.41337(12) 0.68436(8) 0.0181(3) Uani 1 1 d . . H49 H 0.579166 0.461089 0.658844 0.022 Uiso 1 1 calc R U C50 C 0.60081(11) 0.51769(14) 0.78738(10) 0.0341(4) Uani 1 1 d . . H50A H 0.629543 0.547851 0.757122 0.051 Uiso 1 1 calc R U H50B H 0.634193 0.496947 0.832365 0.051 Uiso 1 1 calc R U H50C H 0.565341 0.565887 0.796807 0.051 Uiso 1 1 calc R U C51 C 0.52721(10) 0.36599(15) 0.79294(9) 0.0304(4) Uani 1 1 d . . H51A H 0.487995 0.327992 0.760973 0.046 Uiso 1 1 calc R U H51B H 0.506087 0.404702 0.825606 0.046 Uiso 1 1 calc R U H51C H 0.564610 0.320688 0.820176 0.046 Uiso 1 1 calc R U N4 N 0.16030(9) 0.24015(12) 0.47960(8) 0.0332(4) Uani 1 1 d . . O7 O 0.15538(10) 0.07607(12) 0.45243(9) 0.0601(5) Uani 1 1 d . . C52 C 0.14117(12) 0.14635(17) 0.48720(11) 0.0448(5) Uani 1 1 d . . H52 H 0.114694 0.132826 0.521925 0.054 Uiso 1 1 calc R U C53 C 0.19808(12) 0.26552(16) 0.42557(11) 0.0413(5) Uani 1 1 d . . H53A H 0.217927 0.205479 0.409151 0.062 Uiso 1 1 calc R U H53B H 0.238653 0.311170 0.445478 0.062 Uiso 1 1 calc R U H53C H 0.163246 0.297104 0.385489 0.062 Uiso 1 1 calc R U C54 C 0.14070(16) 0.32027(19) 0.52046(12) 0.0581(7) Uani 1 1 d . . H54A H 0.118442 0.293433 0.557058 0.087 Uiso 1 1 calc R U H54B H 0.105201 0.363839 0.488950 0.087 Uiso 1 1 calc R U H54C H 0.185155 0.357856 0.543083 0.087 Uiso 1 1 calc R U O6 O 0.48749(6) 0.31149(8) 0.42961(6) 0.0211(2) Uani 1 1 d D . H6O H 0.4419(9) 0.3454(17) 0.4166(13) 0.066(8) Uiso 1 1 d D . H6P H 0.5217(10) 0.3496(17) 0.4162(13) 0.065(8) 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 0.0145(2) 0.0118(3) 0.0152(2) 0.0021(2) 0.00231(19) 0.00184(19) P1 0.01164(17) 0.0129(2) 0.01162(18) 0.00058(15) 0.00222(14) 0.00109(14) O1 0.0122(5) 0.0129(5) 0.0153(5) 0.0008(4) 0.0032(4) 0.0008(4) O2 0.0153(5) 0.0196(6) 0.0140(5) 0.0023(4) 0.0032(4) 0.0047(4) O3 0.0174(5) 0.0193(6) 0.0143(5) -0.0016(4) 0.0027(4) 0.0025(4) O4 0.0149(5) 0.0145(6) 0.0224(6) 0.0008(4) 0.0069(4) 0.0010(4) N1 0.0235(7) 0.0232(8) 0.0193(7) -0.0018(6) 0.0038(6) -0.0033(6) N2 0.0260(7) 0.0143(7) 0.0221(7) 0.0029(6) 0.0046(6) 0.0002(6) C1 0.0106(6) 0.0126(7) 0.0154(7) 0.0006(6) 0.0045(5) -0.0009(6) C2 0.0112(6) 0.0177(8) 0.0129(7) 0.0025(6) 0.0034(5) -0.0008(6) C3 0.0158(7) 0.0200(8) 0.0116(7) -0.0006(6) 0.0038(6) -0.0007(6) C4 0.0130(7) 0.0154(8) 0.0170(7) 0.0020(6) 0.0060(6) -0.0004(6) C5 0.0122(7) 0.0175(8) 0.0142(7) 0.0028(6) 0.0020(6) 0.0006(6) C6 0.0130(7) 0.0158(8) 0.0133(7) 0.0009(6) 0.0036(6) -0.0017(6) C7 0.0134(7) 0.0195(8) 0.0117(7) 0.0004(6) 0.0025(6) 0.0008(6) C8 0.0106(7) 0.0218(8) 0.0144(7) -0.0005(6) 0.0027(6) 0.0024(6) C9 0.0146(7) 0.0239(9) 0.0169(7) 0.0002(7) 0.0044(6) 0.0016(6) C10 0.0152(7) 0.0232(9) 0.0266(9) -0.0019(7) 0.0057(6) -0.0017(6) C11 0.0183(8) 0.0319(10) 0.0216(8) -0.0100(7) -0.0001(6) -0.0030(7) C12 0.0246(8) 0.0346(10) 0.0151(8) -0.0001(7) -0.0004(6) -0.0009(7) C13 0.0198(8) 0.0238(9) 0.0171(8) 0.0016(7) 0.0013(6) -0.0007(7) C14 0.0178(7) 0.0210(8) 0.0088(7) 0.0009(6) -0.0011(6) -0.0015(6) C15 0.0246(8) 0.0234(9) 0.0190(8) 0.0034(7) 0.0035(7) 0.0026(7) C16 0.0384(10) 0.0211(9) 0.0265(9) 0.0066(7) 0.0026(8) 0.0020(8) C17 0.0345(10) 0.0299(10) 0.0225(9) 0.0087(8) 0.0033(7) -0.0106(8) C18 0.0253(8) 0.0380(11) 0.0231(9) 0.0042(8) 0.0074(7) -0.0069(8) C19 0.0212(8) 0.0256(9) 0.0203(8) 0.0015(7) 0.0057(6) -0.0002(7) C20 0.0210(8) 0.0211(9) 0.0185(8) -0.0008(7) 0.0063(6) 0.0051(7) C21 0.0377(10) 0.0237(10) 0.0306(10) -0.0078(8) -0.0040(8) 0.0069(8) C22 0.0377(10) 0.0491(13) 0.0350(10) 0.0087(9) 0.0235(9) 0.0196(10) C23 0.0236(8) 0.0255(9) 0.0258(9) -0.0015(7) 0.0035(7) 0.0101(7) C24 0.0178(7) 0.0180(8) 0.0139(7) -0.0003(6) 0.0007(6) 0.0051(6) C25 0.0267(8) 0.0158(8) 0.0170(8) 0.0044(6) -0.0040(7) -0.0005(7) C26 0.0247(8) 0.0236(9) 0.0318(10) 0.0007(8) 0.0002(7) -0.0032(7) C27 0.0264(9) 0.0356(12) 0.0517(13) 0.0090(10) -0.0012(9) -0.0091(8) C28 0.0456(12) 0.0407(13) 0.0428(12) 0.0114(10) -0.0167(10) -0.0240(10) C29 0.0712(15) 0.0364(12) 0.0217(10) 0.0030(9) -0.0092(10) -0.0267(11) C30 0.0502(12) 0.0261(10) 0.0186(9) 0.0017(8) 0.0002(8) -0.0093(9) C31 0.0202(7) 0.0202(8) 0.0111(7) -0.0011(6) 0.0034(6) 0.0045(6) C32 0.0177(7) 0.0242(9) 0.0187(8) 0.0009(7) 0.0014(6) 0.0024(6) C33 0.0246(8) 0.0229(9) 0.0172(8) 0.0012(7) -0.0017(6) 0.0059(7) C34 0.0331(9) 0.0331(10) 0.0193(8) 0.0085(7) 0.0085(7) 0.0058(8) C35 0.0269(9) 0.0627(15) 0.0407(11) 0.0272(11) 0.0189(9) 0.0130(9) C36 0.0236(9) 0.0509(12) 0.0287(10) 0.0199(9) 0.0099(7) 0.0167(8) C37 0.0270(8) 0.0190(9) 0.0172(8) -0.0009(7) 0.0066(6) -0.0012(7) C38 0.0260(8) 0.0200(9) 0.0170(8) 0.0008(6) 0.0061(6) 0.0013(7) C39 0.0253(9) 0.0236(9) 0.0358(10) 0.0055(8) 0.0087(8) 0.0047(7) C40 0.0297(9) 0.0293(11) 0.0469(12) 0.0064(9) 0.0106(9) 0.0071(8) C41 0.0332(10) 0.0279(10) 0.0386(11) 0.0052(8) 0.0084(8) 0.0123(8) C42 0.0347(9) 0.0187(9) 0.0220(8) 0.0022(7) 0.0100(7) 0.0044(7) C43 0.0462(11) 0.0199(9) 0.0262(9) 0.0044(7) 0.0115(8) 0.0063(8) C44 0.0497(11) 0.0177(9) 0.0258(9) 0.0015(7) 0.0150(8) -0.0064(8) C45 0.0344(9) 0.0236(9) 0.0211(8) -0.0026(7) 0.0082(7) -0.0060(8) C46 0.0351(10) 0.0342(11) 0.0391(11) -0.0047(9) 0.0141(9) -0.0162(9) C47 0.0291(9) 0.0365(12) 0.0488(12) -0.0077(9) 0.0147(9) -0.0108(9) C48 0.0243(9) 0.0307(10) 0.0335(10) -0.0032(8) 0.0066(7) 0.0000(7) N3 0.0231(7) 0.0226(8) 0.0183(7) 0.0026(6) 0.0071(5) -0.0018(6) O5 0.0187(5) 0.0232(6) 0.0176(5) 0.0042(5) 0.0014(4) 0.0012(5) C49 0.0144(7) 0.0207(9) 0.0196(8) 0.0055(7) 0.0052(6) 0.0044(6) C50 0.0420(11) 0.0292(10) 0.0318(10) -0.0051(8) 0.0106(8) -0.0063(9) C51 0.0341(10) 0.0372(11) 0.0225(9) 0.0064(8) 0.0119(7) -0.0052(8) N4 0.0428(9) 0.0289(9) 0.0234(8) 0.0031(7) 0.0000(7) -0.0035(7) O7 0.0933(13) 0.0338(9) 0.0430(9) 0.0051(8) -0.0017(9) -0.0191(9) C52 0.0532(13) 0.0440(14) 0.0310(11) 0.0105(10) -0.0015(9) -0.0147(11) C53 0.0494(12) 0.0360(12) 0.0347(11) 0.0067(9) 0.0034(9) -0.0081(10) C54 0.0792(17) 0.0561(16) 0.0344(12) -0.0032(11) 0.0057(12) 0.0177(13) O6 0.0212(6) 0.0215(6) 0.0207(6) -0.0021(5) 0.0055(5) 0.0051(5) 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 O4 103.24(5) . 3_666 O2 Mg1 O5 87.49(5) . . O4 Mg1 O5 98.18(5) 3_666 . O2 Mg1 O6 89.83(5) . . O4 Mg1 O6 88.35(5) 3_666 . O5 Mg1 O6 173.35(5) . . O2 Mg1 N1 96.20(5) . . O4 Mg1 N1 160.45(5) 3_666 . O5 Mg1 N1 84.61(5) . . O6 Mg1 N1 89.64(5) . . O2 Mg1 N2 169.31(5) . . O4 Mg1 N2 87.20(5) 3_666 . O5 Mg1 N2 88.73(5) . . O6 Mg1 N2 92.83(5) . . N1 Mg1 N2 73.48(5) . . O3 P1 O4 114.54(6) . . O3 P1 O2 112.84(6) . . O4 P1 O2 113.63(6) . . O3 P1 O1 104.79(6) . . O4 P1 O1 105.34(6) . . O2 P1 O1 104.41(6) . . C1 O1 P1 123.92(9) . . P1 O2 Mg1 134.42(7) . . P1 O4 Mg1 139.45(6) . 3_666 C48 N1 C37 117.76(15) . . C48 N1 Mg1 126.79(12) . . C37 N1 Mg1 115.28(10) . . C39 N2 C38 117.10(14) . . C39 N2 Mg1 126.35(11) . . C38 N2 Mg1 116.09(10) . . O1 C1 C6 119.76(13) . . O1 C1 C2 119.19(12) . . C6 C1 C2 120.94(13) . . C3 C2 C1 118.45(13) . . C3 C2 C7 122.70(13) . . C1 C2 C7 118.68(13) . . C2 C3 C4 122.68(14) . . C2 C3 H3 118.7 . . C4 C3 H3 118.7 . . C5 C4 C3 117.05(14) . . C5 C4 C20 123.39(13) . . C3 C4 C20 119.54(13) . . C4 C5 C6 122.49(13) . . C4 C5 H5 118.8 . . C6 C5 H5 118.8 . . C1 C6 C5 118.34(13) . . C1 C6 C24 121.13(13) . . C5 C6 C24 120.51(13) . . C14 C7 C2 109.63(12) . . C14 C7 C8 111.94(12) . . C2 C7 C8 114.96(13) . . C14 C7 H7 106.6 . . C2 C7 H7 106.6 . . C8 C7 H7 106.6 . . C13 C8 C9 117.78(14) . . C13 C8 C7 121.34(14) . . C9 C8 C7 120.72(13) . . C10 C9 C8 121.15(15) . . C10 C9 H9 119.4 . . C8 C9 H9 119.4 . . C9 C10 C11 120.27(16) . . C9 C10 H10 119.9 . . C11 C10 H10 119.9 . . C12 C11 C10 119.25(15) . . C12 C11 H11 120.4 . . C10 C11 H11 120.4 . . C11 C12 C13 120.63(15) . . C11 C12 H12 119.7 . . C13 C12 H12 119.7 . . C12 C13 C8 120.91(16) . . C12 C13 H13 119.5 . . C8 C13 H13 119.5 . . C15 C14 C19 118.74(15) . . C15 C14 C7 120.46(14) . . C19 C14 C7 120.76(14) . . C14 C15 C16 120.44(16) . . C14 C15 H15 119.8 . . C16 C15 H15 119.8 . . C17 C16 C15 120.23(17) . . C17 C16 H16 119.9 . . C15 C16 H16 119.9 . . C18 C17 C16 119.56(16) . . C18 C17 H17 120.2 . . C16 C17 H17 120.2 . . C17 C18 C19 120.23(16) . . C17 C18 H18 119.9 . . C19 C18 H18 119.9 . . C18 C19 C14 120.81(16) . . C18 C19 H19 119.6 . . C14 C19 H19 119.6 . . C23 C20 C4 112.44(13) . . C23 C20 C22 108.13(14) . . C4 C20 C22 108.52(14) . . C23 C20 C21 108.49(14) . . C4 C20 C21 109.98(13) . . C22 C20 C21 109.23(15) . . 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 . . C6 C24 C31 111.25(13) . . C6 C24 C25 114.80(13) . . C31 C24 C25 110.28(12) . . C6 C24 H24 106.7 . . C31 C24 H24 106.7 . . C25 C24 H24 106.7 . . C26 C25 C30 118.14(16) . . C26 C25 C24 124.32(15) . . C30 C25 C24 117.51(16) . . C25 C26 C27 120.62(18) . . C25 C26 H26 119.7 . . C27 C26 H26 119.7 . . C28 C27 C26 120.1(2) . . C28 C27 H27 120.0 . . C26 C27 H27 120.0 . . C27 C28 C29 119.72(18) . . C27 C28 H28 120.1 . . C29 C28 H28 120.1 . . C30 C29 C28 120.2(2) . . C30 C29 H29 119.9 . . C28 C29 H29 119.9 . . C29 C30 C25 121.2(2) . . C29 C30 H30 119.4 . . C25 C30 H30 119.4 . . C36 C31 C32 118.13(15) . . C36 C31 C24 119.41(14) . . C32 C31 C24 122.45(14) . . C33 C32 C31 120.96(15) . . C33 C32 H32 119.5 . . C31 C32 H32 119.5 . . C34 C33 C32 120.62(15) . . C34 C33 H33 119.7 . . C32 C33 H33 119.7 . . C33 C34 C35 119.00(16) . . C33 C34 H34 120.5 . . C35 C34 H34 120.5 . . C34 C35 C36 120.42(17) . . C34 C35 H35 119.8 . . C36 C35 H35 119.8 . . C31 C36 C35 120.86(16) . . C31 C36 H36 119.6 . . C35 C36 H36 119.6 . . N1 C37 C45 123.10(15) . . N1 C37 C38 117.38(14) . . C45 C37 C38 119.52(15) . . N2 C38 C42 123.61(15) . . N2 C38 C37 116.78(14) . . C42 C38 C37 119.60(15) . . N2 C39 C40 123.40(17) . . N2 C39 H39 118.3 . . C40 C39 H39 118.3 . . C41 C40 C39 118.86(17) . . C41 C40 H40 120.6 . . C39 C40 H40 120.6 . . C40 C41 C42 120.02(17) . . C40 C41 H41 120.0 . . C42 C41 H41 120.0 . . C41 C42 C38 116.96(16) . . C41 C42 C43 124.04(16) . . C38 C42 C43 118.94(16) . . C44 C43 C42 121.46(17) . . C44 C43 H43 119.3 . . C42 C43 H43 119.3 . . C43 C44 C45 121.33(16) . . C43 C44 H44 119.3 . . C45 C44 H44 119.3 . . C46 C45 C37 116.88(17) . . C46 C45 C44 124.01(17) . . C37 C45 C44 119.10(16) . . C47 C46 C45 119.83(17) . . C47 C46 H46 120.1 . . C45 C46 H46 120.1 . . C46 C47 C48 119.37(17) . . C46 C47 H47 120.3 . . C48 C47 H47 120.3 . . N1 C48 C47 123.05(18) . . N1 C48 H48 118.5 . . C47 C48 H48 118.5 . . C49 N3 C51 121.29(14) . . C49 N3 C50 120.94(14) . . C51 N3 C50 117.72(14) . . C49 O5 Mg1 119.81(10) . . O5 C49 N3 124.26(15) . . O5 C49 H49 117.9 . . N3 C49 H49 117.9 . . N3 C50 H50A 109.5 . . N3 C50 H50B 109.5 . . H50A C50 H50B 109.5 . . N3 C50 H50C 109.5 . . H50A C50 H50C 109.5 . . H50B C50 H50C 109.5 . . N3 C51 H51A 109.5 . . N3 C51 H51B 109.5 . . H51A C51 H51B 109.5 . . N3 C51 H51C 109.5 . . H51A C51 H51C 109.5 . . H51B C51 H51C 109.5 . . C52 N4 C54 122.7(2) . . C52 N4 C53 119.90(18) . . C54 N4 C53 117.28(18) . . O7 C52 N4 124.8(2) . . O7 C52 H52 117.6 . . N4 C52 H52 117.6 . . N4 C53 H53A 109.5 . . N4 C53 H53B 109.5 . . H53A C53 H53B 109.5 . . N4 C53 H53C 109.5 . . H53A C53 H53C 109.5 . . H53B C53 H53C 109.5 . . N4 C54 H54A 109.5 . . N4 C54 H54B 109.5 . . H54A C54 H54B 109.5 . . N4 C54 H54C 109.5 . . H54A C54 H54C 109.5 . . H54B C54 H54C 109.5 . . Mg1 O6 H6O 101.4(15) . . Mg1 O6 H6P 102.7(16) . . H6O O6 H6P 107.4(18) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg1 O2 2.0050(11) . Mg1 O4 2.0082(11) 3_666 Mg1 O5 2.0960(12) . Mg1 O6 2.1294(12) . Mg1 N1 2.2402(15) . Mg1 N2 2.2432(14) . P1 O3 1.5073(11) . P1 O4 1.5112(11) . P1 O2 1.5125(10) . P1 O1 1.6541(10) . O1 C1 1.3817(18) . N1 C48 1.310(2) . N1 C37 1.368(2) . N2 C39 1.329(2) . N2 C38 1.348(2) . C1 C6 1.394(2) . C1 C2 1.404(2) . C2 C3 1.385(2) . C2 C7 1.528(2) . C3 C4 1.402(2) . C3 H3 0.9500 . C4 C5 1.389(2) . C4 C20 1.533(2) . C5 C6 1.402(2) . C5 H5 0.9500 . C6 C24 1.523(2) . C7 C14 1.524(2) . C7 C8 1.531(2) . C7 H7 1.0000 . C8 C13 1.394(2) . C8 C9 1.397(2) . C9 C10 1.387(2) . C9 H9 0.9500 . C10 C11 1.387(2) . C10 H10 0.9500 . C11 C12 1.379(3) . C11 H11 0.9500 . C12 C13 1.390(2) . C12 H12 0.9500 . C13 H13 0.9500 . C14 C15 1.385(2) . C14 C19 1.395(2) . C15 C16 1.393(2) . C15 H15 0.9500 . C16 C17 1.386(3) . C16 H16 0.9500 . C17 C18 1.381(3) . C17 H17 0.9500 . C18 C19 1.382(2) . C18 H18 0.9500 . C19 H19 0.9500 . C20 C23 1.526(2) . C20 C22 1.535(2) . C20 C21 1.538(2) . 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 . C24 C31 1.529(2) . C24 C25 1.532(2) . C24 H24 1.0000 . C25 C26 1.386(3) . C25 C30 1.396(2) . C26 C27 1.402(2) . C26 H26 0.9500 . C27 C28 1.378(3) . C27 H27 0.9500 . C28 C29 1.382(3) . C28 H28 0.9500 . C29 C30 1.379(3) . C29 H29 0.9500 . C30 H30 0.9500 . C31 C36 1.385(2) . C31 C32 1.386(2) . C32 C33 1.385(2) . C32 H32 0.9500 . C33 C34 1.376(2) . C33 H33 0.9500 . C34 C35 1.382(2) . C34 H34 0.9500 . C35 C36 1.389(3) . C35 H35 0.9500 . C36 H36 0.9500 . C37 C45 1.408(2) . C37 C38 1.445(2) . C38 C42 1.414(2) . C39 C40 1.410(2) . C39 H39 0.9500 . C40 C41 1.356(3) . C40 H40 0.9500 . C41 C42 1.399(3) . C41 H41 0.9500 . C42 C43 1.430(3) . C43 C44 1.345(3) . C43 H43 0.9500 . C44 C45 1.435(3) . C44 H44 0.9500 . C45 C46 1.401(3) . C46 C47 1.359(3) . C46 H46 0.9500 . C47 C48 1.408(3) . C47 H47 0.9500 . C48 H48 0.9500 . N3 C49 1.320(2) . N3 C51 1.454(2) . N3 C50 1.456(2) . O5 C49 1.2405(19) . C49 H49 0.9500 . C50 H50A 0.9800 . C50 H50B 0.9800 . C50 H50C 0.9800 . C51 H51A 0.9800 . C51 H51B 0.9800 . C51 H51C 0.9800 . N4 C52 1.338(3) . N4 C54 1.446(3) . N4 C53 1.447(3) . O7 C52 1.235(3) . C52 H52 0.9500 . C53 H53A 0.9800 . C53 H53B 0.9800 . C53 H53C 0.9800 . C54 H54A 0.9800 . C54 H54B 0.9800 . C54 H54C 0.9800 . O6 H6O 0.946(15) . O6 H6P 0.910(16) . 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 C39 H39 O4 0.95 2.54 3.079(2) 116.1 3_666 C49 H49 O3 0.95 2.34 3.2908(19) 179.3 3_666 C49 H49 O4 0.95 2.66 3.2298(19) 119.4 3_666 C50 H50B O7 0.98 2.47 3.364(3) 150.8 4_666 C53 H53B O1 0.98 2.56 3.487(2) 157.1 . O6 H6O O3 0.946(15) 1.674(16) 2.6098(15) 170(2) .