#------------------------------------------------------------------------------ #$Date: 2019-05-17 04:32:53 +0300 (Fri, 17 May 2019) $ #$Revision: 215227 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700004.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_7700004 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 'C41 H50 Mg N O8 P' _chemical_formula_sum 'C41 H50 Mg N O8 P' _chemical_formula_weight 740.10 _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 ; 2019-04-30 deposited with the CCDC. 2019-05-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.412(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.4495(10) _cell_length_b 10.4526(4) _cell_length_c 21.1252(10) _cell_measurement_reflns_used 12959 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.5320 _cell_measurement_theta_min 2.8040 _cell_volume 3865.4(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 (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 0.0619 _diffrn_reflns_av_unetI/netI 0.0529 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 36715 _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 2.561 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.140 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.41567 _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 1.272 _exptl_crystal_description block _exptl_crystal_F_000 1576 _exptl_crystal_size_max 0.618 _exptl_crystal_size_mid 0.499 _exptl_crystal_size_min 0.261 _refine_diff_density_max 0.414 _refine_diff_density_min -0.552 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 504 _refine_ls_number_reflns 7984 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0456 _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^)+(0.0620P)^2^+0.9082P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1159 _refine_ls_wR_factor_ref 0.1215 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6463 _reflns_number_total 7984 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00687g2.cif _cod_data_source_block aj0120 _cod_database_code 7700004 _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 0.918 _shelx_estimated_absorpt_t_max 0.964 _shelx_res_file ; TITL aj0120_a.res in P2(1)/n shelx.res created by SHELXL-2016/6 at 17:02:39 on 23-Jun-2018 CELL 0.71073 18.4495 10.4526 21.1252 90.000 108.412 90.000 ZERR 4.00 0.0010 0.0004 0.0010 0.000 0.006 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H MG N O P UNIT 164 200 4 4 32 4 MERG 2 OMIT -3.00 53.00 EQIV $1 1.5-X,0.5+Y,0.5-Z HTAB O5 O1 HTAB O5 O2_$1 HTAB O5 O6_$1 HTAB C39 O4_$1 HTAB O7 O3_$1 HTAB O8 O3 FMAP 2 PLAN -5 SIZE 0.261 0.499 0.618 ACTA BOND $H LIST 4 L.S. 24 TEMP -153.14 WGHT 0.062000 0.908200 FVAR 0.27384 0.81718 MOLE 1 MG1 3 0.787924 0.533618 0.248686 11.00000 0.01302 0.00970 = 0.01966 0.00014 0.00631 -0.00056 P1 6 0.658058 0.317960 0.241248 11.00000 0.01179 0.00878 = 0.01521 0.00010 0.00526 -0.00023 O1 5 0.593629 0.409019 0.257257 11.00000 0.01195 0.01083 = 0.01702 -0.00069 0.00591 -0.00032 O2 5 0.731332 0.388951 0.274029 11.00000 0.01246 0.01227 = 0.01890 0.00113 0.00477 -0.00085 O3 5 0.639118 0.314387 0.165762 11.00000 0.01676 0.01235 = 0.01697 -0.00055 0.00636 -0.00072 O4 5 0.654063 0.187553 0.270994 11.00000 0.01531 0.01029 = 0.01959 -0.00020 0.00785 -0.00193 C1 1 0.527483 0.369544 0.269546 11.00000 0.01254 0.00809 = 0.01808 -0.00023 0.00604 -0.00014 C2 1 0.460194 0.349421 0.217359 11.00000 0.01491 0.01294 = 0.01474 -0.00054 0.00379 0.00160 C3 1 0.393984 0.320913 0.232876 11.00000 0.01287 0.01623 = 0.01857 -0.00175 0.00242 0.00004 AFIX 43 H3 2 0.347893 0.307564 0.197358 11.00000 -1.20000 AFIX 0 C4 1 0.392426 0.311169 0.297949 11.00000 0.01426 0.01314 = 0.02061 -0.00083 0.00556 -0.00021 C5 1 0.461437 0.329864 0.348919 11.00000 0.01791 0.01675 = 0.01572 -0.00100 0.00761 -0.00076 AFIX 43 H5 2 0.462285 0.322457 0.393968 11.00000 -1.20000 AFIX 0 C6 1 0.528350 0.358705 0.336022 11.00000 0.01519 0.01119 = 0.01511 -0.00168 0.00318 0.00096 C7 1 0.460069 0.350498 0.145071 11.00000 0.01311 0.01716 = 0.01492 -0.00051 0.00362 0.00105 AFIX 13 H7 2 0.514039 0.334802 0.146524 11.00000 -1.20000 AFIX 0 C8 1 0.436921 0.477799 0.109702 11.00000 0.02059 0.01581 = 0.01328 -0.00418 0.00367 -0.00165 C9 1 0.485935 0.533893 0.079648 11.00000 0.02677 0.02140 = 0.02860 -0.00114 0.01282 -0.00204 AFIX 43 H9 2 0.534204 0.495733 0.084838 11.00000 -1.20000 AFIX 0 C10 1 0.465550 0.644695 0.042190 11.00000 0.04740 0.02192 = 0.03611 0.00265 0.02445 -0.00316 AFIX 43 H10 2 0.500023 0.682065 0.022298 11.00000 -1.20000 AFIX 0 C11 1 0.395816 0.700734 0.033677 11.00000 0.05347 0.01585 = 0.02820 0.00309 0.01566 0.00506 AFIX 43 H11 2 0.381216 0.775023 0.006741 11.00000 -1.20000 AFIX 0 C12 1 0.346897 0.648093 0.064680 11.00000 0.03365 0.02142 = 0.02825 0.00092 0.00974 0.00878 AFIX 43 H12 2 0.298937 0.687266 0.059649 11.00000 -1.20000 AFIX 0 C13 1 0.367739 0.538501 0.102988 11.00000 0.02634 0.02030 = 0.02132 -0.00072 0.00953 0.00111 AFIX 43 H13 2 0.334383 0.504318 0.124968 11.00000 -1.20000 AFIX 0 C14 1 0.413759 0.236330 0.108780 11.00000 0.01855 0.01616 = 0.01377 -0.00134 0.00529 0.00180 C15 1 0.346432 0.244838 0.056947 11.00000 0.02147 0.01900 = 0.02420 -0.00026 0.00092 0.00427 AFIX 43 H15 2 0.327429 0.326491 0.039786 11.00000 -1.20000 AFIX 0 C16 1 0.305897 0.135678 0.029393 11.00000 0.01779 0.02871 = 0.03358 -0.00834 -0.00020 0.00047 AFIX 43 H16 2 0.259404 0.143610 -0.006293 11.00000 -1.20000 AFIX 0 C17 1 0.331943 0.016844 0.052890 11.00000 0.03245 0.02215 = 0.02863 -0.00883 0.01164 -0.00764 AFIX 43 H17 2 0.303358 -0.057491 0.034592 11.00000 -1.20000 AFIX 0 C18 1 0.400549 0.006830 0.103700 11.00000 0.05757 0.01678 = 0.02935 -0.00025 -0.00405 0.00477 AFIX 43 H18 2 0.420053 -0.075076 0.119976 11.00000 -1.20000 AFIX 0 C19 1 0.440755 0.115363 0.130825 11.00000 0.04197 0.02237 = 0.02532 -0.00408 -0.01115 0.00837 AFIX 43 H19 2 0.488109 0.107032 0.165465 11.00000 -1.20000 AFIX 0 C20 1 0.319490 0.277945 0.314466 11.00000 0.01429 0.02086 = 0.02333 -0.00123 0.00783 -0.00088 PART 1 C21 1 0.250301 0.260961 0.251369 21.00000 0.01359 0.06215 = 0.02992 0.00144 0.00713 -0.01032 AFIX 137 H21A 2 0.261307 0.193898 0.223295 21.00000 -1.50000 H21B 2 0.239964 0.341636 0.226488 21.00000 -1.50000 H21C 2 0.205522 0.236522 0.264096 21.00000 -1.50000 AFIX 0 C22 1 0.300367 0.383338 0.356216 21.00000 0.02969 0.03231 = 0.05952 -0.01635 0.02883 -0.00519 AFIX 137 H22A 2 0.252085 0.363171 0.364154 21.00000 -1.50000 H22B 2 0.295441 0.464938 0.332380 21.00000 -1.50000 H22C 2 0.341253 0.389826 0.399021 21.00000 -1.50000 AFIX 0 C23 1 0.331051 0.151785 0.352003 21.00000 0.02286 0.03037 = 0.04833 0.01326 0.01769 0.00080 AFIX 137 H23A 2 0.374905 0.158893 0.392721 21.00000 -1.50000 H23B 2 0.340584 0.083814 0.323672 21.00000 -1.50000 H23C 2 0.285125 0.131239 0.363838 21.00000 -1.50000 AFIX 0 PART 2 C21' 1 0.276096 0.170485 0.272755 -21.00000 0.04321 AFIX 137 H21D 2 0.227730 0.158182 0.281969 -21.00000 -1.50000 H21E 2 0.306443 0.091845 0.283504 -21.00000 -1.50000 H21F 2 0.265658 0.190959 0.225439 -21.00000 -1.50000 AFIX 0 C23' 1 0.340223 0.225674 0.389242 -21.00000 0.04823 AFIX 137 H23D 2 0.294829 0.186634 0.395799 -21.00000 -1.50000 H23E 2 0.357671 0.296805 0.420594 -21.00000 -1.50000 H23F 2 0.380874 0.161556 0.397148 -21.00000 -1.50000 AFIX 0 C22' 1 0.272992 0.399144 0.308840 -21.00000 0.04768 AFIX 137 H22D 2 0.259247 0.431871 0.263095 -21.00000 -1.50000 H22E 2 0.303212 0.463515 0.339770 -21.00000 -1.50000 H22F 2 0.226406 0.380524 0.320011 -21.00000 -1.50000 AFIX 0 PART 0 C24 1 0.603105 0.382603 0.391510 11.00000 0.01243 0.01625 = 0.01415 -0.00089 0.00367 -0.00021 AFIX 13 H24 2 0.644502 0.349392 0.374750 11.00000 -1.20000 AFIX 0 C25 1 0.617714 0.525023 0.402735 11.00000 0.01615 0.01802 = 0.01143 0.00008 -0.00022 0.00009 C26 1 0.565660 0.606007 0.418306 11.00000 0.01971 0.02129 = 0.02618 -0.00288 0.00704 -0.00070 AFIX 43 H26 2 0.519524 0.572086 0.422286 11.00000 -1.20000 AFIX 0 C27 1 0.580933 0.736171 0.428039 11.00000 0.03166 0.02279 = 0.03102 -0.00571 0.00908 0.00573 AFIX 43 H27 2 0.545859 0.790166 0.439902 11.00000 -1.20000 AFIX 0 C28 1 0.646544 0.787196 0.420585 11.00000 0.03755 0.01461 = 0.02790 -0.00337 0.00644 -0.00540 AFIX 43 H28 2 0.656273 0.876380 0.426442 11.00000 -1.20000 AFIX 0 C29 1 0.698260 0.708056 0.404528 11.00000 0.02679 0.02332 = 0.02429 -0.00031 0.00617 -0.00787 AFIX 43 H29 2 0.743592 0.742828 0.399278 11.00000 -1.20000 AFIX 0 C30 1 0.683827 0.577792 0.396099 11.00000 0.02073 0.01984 = 0.01588 0.00045 0.00454 -0.00043 AFIX 43 H30 2 0.719894 0.523899 0.385601 11.00000 -1.20000 AFIX 0 C31 1 0.608482 0.305667 0.454424 11.00000 0.01254 0.01887 = 0.01634 0.00144 0.00348 -0.00006 C32 1 0.610934 0.360132 0.514775 11.00000 0.02701 0.02003 = 0.01979 -0.00068 0.00688 0.00084 AFIX 43 H32 2 0.605655 0.450157 0.517679 11.00000 -1.20000 AFIX 0 C33 1 0.620974 0.285288 0.571002 11.00000 0.03401 0.03164 = 0.01652 -0.00063 0.00914 0.00247 AFIX 43 H33 2 0.622782 0.324578 0.612023 11.00000 -1.20000 AFIX 0 C34 1 0.628291 0.155774 0.568091 11.00000 0.04792 0.03165 = 0.02346 0.01056 0.01582 0.00828 AFIX 43 H34 2 0.635522 0.104812 0.606835 11.00000 -1.20000 AFIX 0 C35 1 0.625041 0.099609 0.507960 11.00000 0.08383 0.02129 = 0.03428 0.00794 0.02669 0.01203 AFIX 43 H35 2 0.629783 0.009425 0.505301 11.00000 -1.20000 AFIX 0 C36 1 0.614945 0.173886 0.451808 11.00000 0.05391 0.02093 = 0.02124 0.00076 0.01501 0.00617 AFIX 43 H36 2 0.612391 0.134030 0.410743 11.00000 -1.20000 AFIX 0 MOLE 2 O5 5 0.693774 0.649474 0.243996 11.00000 0.01902 0.01279 = 0.02977 0.00227 0.01123 0.00086 H5O 2 0.667286 0.623570 0.263932 11.00000 -1.50000 H5P 2 0.688814 0.733422 0.243135 11.00000 -1.50000 MOLE 3 O6 5 0.876012 0.407135 0.250113 11.00000 0.01570 0.01489 = 0.02857 -0.00035 0.00950 -0.00039 N1 4 0.991516 0.368933 0.237908 11.00000 0.01643 0.02322 = 0.02908 0.00050 0.00944 0.00345 C37 1 0.887087 0.485232 0.399418 11.00000 0.03692 0.02910 = 0.02433 0.01022 0.00703 0.00612 AFIX 137 H37A 2 0.936425 0.473713 0.391859 11.00000 -1.50000 H37B 2 0.861462 0.402253 0.396281 11.00000 -1.50000 H37C 2 0.895316 0.521588 0.443901 11.00000 -1.50000 AFIX 0 C38 1 0.702905 0.580243 0.096743 11.00000 0.03849 0.02543 = 0.02297 0.00755 0.00469 -0.00781 AFIX 137 H38A 2 0.682571 0.536648 0.053679 11.00000 -1.50000 H38B 2 0.742148 0.641732 0.094569 11.00000 -1.50000 H38C 2 0.661462 0.625513 0.107013 11.00000 -1.50000 AFIX 0 C39 1 0.931338 0.441081 0.233050 11.00000 0.01590 0.01778 = 0.01979 -0.00039 0.00408 0.00102 AFIX 43 H39 2 0.930426 0.524746 0.215249 11.00000 -1.20000 AFIX 0 MOLE 4 O7 5 0.840899 0.569305 0.350560 11.00000 0.02165 0.01366 = 0.02164 0.00301 0.00396 -0.00159 C40 1 0.997281 0.239178 0.263434 11.00000 0.02535 0.02401 = 0.04017 0.00204 0.00827 0.00943 AFIX 137 H40A 2 0.964217 0.229604 0.291448 11.00000 -1.50000 H40B 2 1.050311 0.221379 0.290043 11.00000 -1.50000 H40C 2 0.981209 0.178914 0.226053 11.00000 -1.50000 AFIX 0 H7O 2 0.855439 0.650732 0.355269 11.00000 -1.50000 MOLE 6 O8 5 0.735675 0.488393 0.147591 11.00000 0.02275 0.01546 = 0.02059 0.00177 0.00888 -0.00374 C41 1 1.053135 0.416843 0.215569 11.00000 0.02793 0.04906 = 0.06357 0.00929 0.02896 0.00530 AFIX 137 H41A 2 1.040162 0.502585 0.196608 11.00000 -1.50000 H41B 2 1.060586 0.359359 0.181501 11.00000 -1.50000 H41C 2 1.100279 0.420949 0.253510 11.00000 -1.50000 AFIX 0 H8O 2 0.700661 0.434509 0.148937 11.00000 -1.50000 HKLF 4 REM aj0120_a.res in P2(1)/n REM R1 = 0.0456 for 6463 Fo > 4sig(Fo) and 0.0572 for all 7984 data REM 504 parameters refined using 0 restraints END WGHT 0.0621 0.9083 REM Highest difference peak 0.414, deepest hole -0.552, 1-sigma level 0.061 Q1 1 0.7578 0.5239 0.1909 11.00000 0.05 0.41 Q2 1 0.8202 0.5387 0.3078 11.00000 0.05 0.40 Q3 1 0.6454 0.3139 0.1958 11.00000 0.05 0.37 Q4 1 0.7061 0.3980 0.2267 11.00000 0.05 0.35 Q5 1 0.7393 0.5969 0.2530 11.00000 0.05 0.34 ; _shelx_res_checksum 95775 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.78792(3) 0.53362(5) 0.24869(3) 0.01386(14) Uani 1 1 d . . . . . P1 P 0.65806(2) 0.31796(4) 0.24125(2) 0.01170(11) Uani 1 1 d . . . . . O1 O 0.59363(6) 0.40902(11) 0.25726(5) 0.0130(2) Uani 1 1 d . . . . . O2 O 0.73133(6) 0.38895(11) 0.27403(5) 0.0146(3) Uani 1 1 d . . . . . O3 O 0.63912(7) 0.31439(11) 0.16576(5) 0.0151(3) Uani 1 1 d . . . . . O4 O 0.65406(7) 0.18755(10) 0.27099(5) 0.0145(3) Uani 1 1 d . . . . . C1 C 0.52748(9) 0.36954(15) 0.26955(7) 0.0126(3) Uani 1 1 d . . . . . C2 C 0.46019(10) 0.34942(16) 0.21736(8) 0.0144(3) Uani 1 1 d . . . . . C3 C 0.39398(10) 0.32091(16) 0.23288(8) 0.0165(4) Uani 1 1 d . . . . . H3 H 0.347893 0.307564 0.197358 0.020 Uiso 1 1 calc R U . . . C4 C 0.39243(10) 0.31117(16) 0.29795(8) 0.0160(4) Uani 1 1 d . . . . . C5 C 0.46144(10) 0.32986(16) 0.34892(8) 0.0163(4) Uani 1 1 d . . . . . H5 H 0.462285 0.322457 0.393968 0.020 Uiso 1 1 calc R U . . . C6 C 0.52835(10) 0.35871(16) 0.33602(7) 0.0142(3) Uani 1 1 d . . . . . C7 C 0.46007(10) 0.35050(16) 0.14507(8) 0.0153(3) Uani 1 1 d . . . . . H7 H 0.514039 0.334802 0.146524 0.018 Uiso 1 1 calc R U . . . C8 C 0.43692(10) 0.47780(16) 0.10970(8) 0.0170(4) Uani 1 1 d . . . . . C9 C 0.48593(12) 0.53389(18) 0.07965(9) 0.0246(4) Uani 1 1 d . . . . . H9 H 0.534204 0.495733 0.084838 0.030 Uiso 1 1 calc R U . . . C10 C 0.46555(13) 0.64470(19) 0.04219(10) 0.0325(5) Uani 1 1 d . . . . . H10 H 0.500023 0.682065 0.022298 0.039 Uiso 1 1 calc R U . . . C11 C 0.39582(13) 0.70073(19) 0.03368(9) 0.0319(5) Uani 1 1 d . . . . . H11 H 0.381216 0.775023 0.006741 0.038 Uiso 1 1 calc R U . . . C12 C 0.34690(12) 0.64809(19) 0.06468(9) 0.0278(4) Uani 1 1 d . . . . . H12 H 0.298937 0.687266 0.059649 0.033 Uiso 1 1 calc R U . . . C13 C 0.36774(11) 0.53850(17) 0.10299(8) 0.0222(4) Uani 1 1 d . . . . . H13 H 0.334383 0.504318 0.124968 0.027 Uiso 1 1 calc R U . . . C14 C 0.41376(10) 0.23633(16) 0.10878(7) 0.0161(4) Uani 1 1 d . . . . . C15 C 0.34643(11) 0.24484(18) 0.05695(8) 0.0230(4) Uani 1 1 d . . . . . H15 H 0.327429 0.326491 0.039786 0.028 Uiso 1 1 calc R U . . . C16 C 0.30590(11) 0.13568(19) 0.02939(9) 0.0286(4) Uani 1 1 d . . . . . H16 H 0.259404 0.143610 -0.006293 0.034 Uiso 1 1 calc R U . . . C17 C 0.33194(12) 0.01684(19) 0.05289(9) 0.0273(4) Uani 1 1 d . . . . . H17 H 0.303358 -0.057491 0.034592 0.033 Uiso 1 1 calc R U . . . C18 C 0.40055(14) 0.0068(2) 0.10370(10) 0.0387(6) Uani 1 1 d . . . . . H18 H 0.420053 -0.075076 0.119976 0.046 Uiso 1 1 calc R U . . . C19 C 0.44075(13) 0.11536(19) 0.13082(9) 0.0350(5) Uani 1 1 d . . . . . H19 H 0.488109 0.107032 0.165465 0.042 Uiso 1 1 calc R U . . . C20 C 0.31949(10) 0.27795(18) 0.31447(8) 0.0191(4) Uani 1 1 d . . . . . C21 C 0.25030(14) 0.2610(3) 0.25137(12) 0.0352(8) Uani 0.817(4) 1 d . . P A 1 H21A H 0.261307 0.193898 0.223295 0.053 Uiso 0.817(4) 1 calc R U P A 1 H21B H 0.239964 0.341636 0.226488 0.053 Uiso 0.817(4) 1 calc R U P A 1 H21C H 0.205522 0.236522 0.264096 0.053 Uiso 0.817(4) 1 calc R U P A 1 C22 C 0.30037(16) 0.3833(3) 0.35622(16) 0.0371(8) Uani 0.817(4) 1 d . . P A 1 H22A H 0.252085 0.363171 0.364154 0.056 Uiso 0.817(4) 1 calc R U P A 1 H22B H 0.295441 0.464938 0.332380 0.056 Uiso 0.817(4) 1 calc R U P A 1 H22C H 0.341253 0.389826 0.399021 0.056 Uiso 0.817(4) 1 calc R U P A 1 C23 C 0.33105(14) 0.1518(3) 0.35200(14) 0.0323(7) Uani 0.817(4) 1 d . . P A 1 H23A H 0.374905 0.158893 0.392721 0.049 Uiso 0.817(4) 1 calc R U P A 1 H23B H 0.340584 0.083814 0.323672 0.049 Uiso 0.817(4) 1 calc R U P A 1 H23C H 0.285125 0.131239 0.363838 0.049 Uiso 0.817(4) 1 calc R U P A 1 C21' C 0.2761(8) 0.1705(14) 0.2728(6) 0.043(4) Uiso 0.183(4) 1 d . . P A 2 H21D H 0.227730 0.158182 0.281969 0.065 Uiso 0.183(4) 1 calc R U P A 2 H21E H 0.306443 0.091845 0.283504 0.065 Uiso 0.183(4) 1 calc R U P A 2 H21F H 0.265658 0.190959 0.225439 0.065 Uiso 0.183(4) 1 calc R U P A 2 C23' C 0.3402(9) 0.2257(15) 0.3892(7) 0.048(4) Uiso 0.183(4) 1 d . . P A 2 H23D H 0.294829 0.186634 0.395799 0.072 Uiso 0.183(4) 1 calc R U P A 2 H23E H 0.357671 0.296805 0.420594 0.072 Uiso 0.183(4) 1 calc R U P A 2 H23F H 0.380874 0.161556 0.397148 0.072 Uiso 0.183(4) 1 calc R U P A 2 C22' C 0.2730(9) 0.3991(14) 0.3088(8) 0.048(4) Uiso 0.183(4) 1 d . . P A 2 H22D H 0.259247 0.431871 0.263095 0.072 Uiso 0.183(4) 1 calc R U P A 2 H22E H 0.303212 0.463515 0.339770 0.072 Uiso 0.183(4) 1 calc R U P A 2 H22F H 0.226406 0.380524 0.320011 0.072 Uiso 0.183(4) 1 calc R U P A 2 C24 C 0.60310(9) 0.38260(16) 0.39151(7) 0.0144(3) Uani 1 1 d . . . . . H24 H 0.644502 0.349392 0.374750 0.017 Uiso 1 1 calc R U . . . C25 C 0.61771(10) 0.52502(16) 0.40274(7) 0.0163(4) Uani 1 1 d . . . . . C26 C 0.56566(11) 0.60601(18) 0.41831(8) 0.0224(4) Uani 1 1 d . . . . . H26 H 0.519524 0.572086 0.422286 0.027 Uiso 1 1 calc R U . . . C27 C 0.58093(12) 0.73617(19) 0.42804(9) 0.0287(5) Uani 1 1 d . . . . . H27 H 0.545859 0.790166 0.439902 0.034 Uiso 1 1 calc R U . . . C28 C 0.64654(12) 0.78720(19) 0.42058(9) 0.0276(4) Uani 1 1 d . . . . . H28 H 0.656273 0.876380 0.426442 0.033 Uiso 1 1 calc R U . . . C29 C 0.69826(11) 0.70806(18) 0.40453(9) 0.0252(4) Uani 1 1 d . . . . . H29 H 0.743592 0.742828 0.399278 0.030 Uiso 1 1 calc R U . . . C30 C 0.68383(10) 0.57779(17) 0.39610(8) 0.0191(4) Uani 1 1 d . . . . . H30 H 0.719894 0.523899 0.385601 0.023 Uiso 1 1 calc R U . . . C31 C 0.60848(10) 0.30567(17) 0.45442(8) 0.0162(4) Uani 1 1 d . . . . . C32 C 0.61093(11) 0.36013(18) 0.51478(8) 0.0224(4) Uani 1 1 d . . . . . H32 H 0.605655 0.450157 0.517679 0.027 Uiso 1 1 calc R U . . . C33 C 0.62097(12) 0.2853(2) 0.57100(9) 0.0271(4) Uani 1 1 d . . . . . H33 H 0.622782 0.324578 0.612023 0.033 Uiso 1 1 calc R U . . . C34 C 0.62829(13) 0.1558(2) 0.56809(9) 0.0333(5) Uani 1 1 d . . . . . H34 H 0.635522 0.104812 0.606835 0.040 Uiso 1 1 calc R U . . . C35 C 0.62504(16) 0.0996(2) 0.50796(10) 0.0446(6) Uani 1 1 d . . . . . H35 H 0.629783 0.009425 0.505301 0.054 Uiso 1 1 calc R U . . . C36 C 0.61495(13) 0.17389(18) 0.45181(9) 0.0313(5) Uani 1 1 d . . . . . H36 H 0.612391 0.134030 0.410743 0.038 Uiso 1 1 calc R U . . . O5 O 0.69377(7) 0.64947(13) 0.24400(6) 0.0197(3) Uani 1 1 d . . . . . H5O H 0.6673(13) 0.624(2) 0.2639(10) 0.030 Uiso 1 1 d . U . . . H5P H 0.6888(13) 0.733(2) 0.2431(10) 0.030 Uiso 1 1 d . U . . . O6 O 0.87601(7) 0.40714(11) 0.25011(6) 0.0191(3) Uani 1 1 d . . . . . N1 N 0.99152(9) 0.36893(15) 0.23791(7) 0.0224(3) Uani 1 1 d . . . . . C37 C 0.88709(12) 0.4852(2) 0.39942(9) 0.0307(5) Uani 1 1 d . . . . . H37A H 0.936425 0.473713 0.391859 0.046 Uiso 1 1 calc R U . . . H37B H 0.861462 0.402253 0.396281 0.046 Uiso 1 1 calc R U . . . H37C H 0.895316 0.521588 0.443901 0.046 Uiso 1 1 calc R U . . . C38 C 0.70291(12) 0.58024(19) 0.09674(9) 0.0301(5) Uani 1 1 d . . . . . H38A H 0.682571 0.536648 0.053679 0.045 Uiso 1 1 calc R U . . . H38B H 0.742148 0.641732 0.094569 0.045 Uiso 1 1 calc R U . . . H38C H 0.661462 0.625513 0.107013 0.045 Uiso 1 1 calc R U . . . C39 C 0.93134(10) 0.44108(17) 0.23305(8) 0.0182(4) Uani 1 1 d . . . . . H39 H 0.930426 0.524746 0.215249 0.022 Uiso 1 1 calc R U . . . O7 O 0.84090(7) 0.56931(12) 0.35056(6) 0.0197(3) Uani 1 1 d . . . . . C40 C 0.99728(12) 0.23918(19) 0.26343(10) 0.0303(5) Uani 1 1 d . . . . . H40A H 0.964217 0.229604 0.291448 0.045 Uiso 1 1 calc R U . . . H40B H 1.050311 0.221379 0.290043 0.045 Uiso 1 1 calc R U . . . H40C H 0.981209 0.178914 0.226053 0.045 Uiso 1 1 calc R U . . . H7O H 0.8554(14) 0.651(2) 0.3553(12) 0.045 Uiso 1 1 d . U . . . O8 O 0.73567(7) 0.48839(12) 0.14759(6) 0.0191(3) Uani 1 1 d . . . . . C41 C 1.05313(13) 0.4168(2) 0.21557(12) 0.0435(6) Uani 1 1 d . . . . . H41A H 1.040162 0.502585 0.196608 0.065 Uiso 1 1 calc R U . . . H41B H 1.060586 0.359359 0.181501 0.065 Uiso 1 1 calc R U . . . H41C H 1.100279 0.420949 0.253510 0.065 Uiso 1 1 calc R U . . . H8O H 0.7007(16) 0.435(3) 0.1489(13) 0.065 Uiso 1 1 d . 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 0.0130(3) 0.0097(3) 0.0197(3) 0.0001(2) 0.0063(2) -0.0006(2) P1 0.0118(2) 0.0088(2) 0.0152(2) 0.00010(15) 0.00526(16) -0.00023(16) O1 0.0119(6) 0.0108(6) 0.0170(5) -0.0007(4) 0.0059(4) -0.0003(5) O2 0.0125(6) 0.0123(6) 0.0189(5) 0.0011(4) 0.0048(5) -0.0008(5) O3 0.0168(6) 0.0124(6) 0.0170(6) -0.0005(4) 0.0064(5) -0.0007(5) O4 0.0153(6) 0.0103(6) 0.0196(6) -0.0002(4) 0.0079(5) -0.0019(5) C1 0.0125(8) 0.0081(8) 0.0181(8) -0.0002(6) 0.0060(6) -0.0001(6) C2 0.0149(9) 0.0129(8) 0.0147(7) -0.0005(6) 0.0038(6) 0.0016(7) C3 0.0129(8) 0.0162(9) 0.0186(8) -0.0017(6) 0.0024(6) 0.0000(7) C4 0.0143(9) 0.0131(9) 0.0206(8) -0.0008(6) 0.0056(7) -0.0002(7) C5 0.0179(9) 0.0168(9) 0.0157(8) -0.0010(6) 0.0076(7) -0.0008(7) C6 0.0152(9) 0.0112(8) 0.0151(7) -0.0017(6) 0.0032(6) 0.0010(7) C7 0.0131(8) 0.0172(9) 0.0149(7) -0.0005(6) 0.0036(6) 0.0010(7) C8 0.0206(9) 0.0158(9) 0.0133(7) -0.0042(6) 0.0037(7) -0.0017(7) C9 0.0268(11) 0.0214(10) 0.0286(9) -0.0011(8) 0.0128(8) -0.0020(8) C10 0.0474(14) 0.0219(11) 0.0361(11) 0.0027(8) 0.0244(10) -0.0032(10) C11 0.0535(15) 0.0158(10) 0.0282(10) 0.0031(8) 0.0157(9) 0.0051(9) C12 0.0337(12) 0.0214(10) 0.0283(10) 0.0009(8) 0.0097(8) 0.0088(9) C13 0.0263(10) 0.0203(10) 0.0213(8) -0.0007(7) 0.0095(7) 0.0011(8) C14 0.0185(9) 0.0162(9) 0.0138(7) -0.0013(6) 0.0053(6) 0.0018(7) C15 0.0215(10) 0.0190(10) 0.0242(9) -0.0003(7) 0.0009(7) 0.0043(8) C16 0.0178(10) 0.0287(11) 0.0336(10) -0.0083(8) -0.0002(8) 0.0005(8) C17 0.0324(12) 0.0222(11) 0.0286(9) -0.0088(8) 0.0116(8) -0.0076(9) C18 0.0576(16) 0.0168(11) 0.0294(10) -0.0003(8) -0.0040(10) 0.0048(10) C19 0.0420(13) 0.0224(11) 0.0253(9) -0.0041(8) -0.0111(9) 0.0084(9) C20 0.0143(9) 0.0209(10) 0.0233(8) -0.0012(7) 0.0078(7) -0.0009(7) C21 0.0136(12) 0.062(2) 0.0299(13) 0.0014(12) 0.0071(10) -0.0103(12) C22 0.0297(15) 0.0323(16) 0.0595(19) -0.0164(13) 0.0288(14) -0.0052(12) C23 0.0229(13) 0.0304(15) 0.0483(16) 0.0133(12) 0.0177(11) 0.0008(11) C24 0.0124(8) 0.0162(9) 0.0141(7) -0.0009(6) 0.0037(6) -0.0002(7) C25 0.0162(9) 0.0180(9) 0.0114(7) 0.0001(6) -0.0002(6) 0.0001(7) C26 0.0197(10) 0.0213(10) 0.0262(9) -0.0029(7) 0.0070(7) -0.0007(8) C27 0.0317(12) 0.0228(11) 0.0310(10) -0.0057(8) 0.0091(8) 0.0057(9) C28 0.0375(12) 0.0146(10) 0.0279(10) -0.0034(7) 0.0064(8) -0.0054(9) C29 0.0268(11) 0.0233(10) 0.0243(9) -0.0003(7) 0.0062(8) -0.0079(8) C30 0.0207(10) 0.0198(10) 0.0159(8) 0.0004(7) 0.0045(7) -0.0004(7) C31 0.0125(8) 0.0189(9) 0.0163(8) 0.0014(6) 0.0035(6) -0.0001(7) C32 0.0270(10) 0.0200(10) 0.0198(8) -0.0007(7) 0.0069(7) 0.0008(8) C33 0.0340(12) 0.0316(11) 0.0165(8) -0.0006(8) 0.0091(8) 0.0025(9) C34 0.0479(14) 0.0317(12) 0.0235(9) 0.0106(8) 0.0158(9) 0.0083(10) C35 0.084(2) 0.0213(12) 0.0343(11) 0.0079(9) 0.0267(12) 0.0120(12) C36 0.0539(14) 0.0209(11) 0.0212(9) 0.0008(7) 0.0150(9) 0.0062(10) O5 0.0190(7) 0.0128(7) 0.0298(7) 0.0023(5) 0.0112(5) 0.0009(5) O6 0.0157(7) 0.0149(6) 0.0286(6) -0.0004(5) 0.0095(5) -0.0004(5) N1 0.0164(8) 0.0232(9) 0.0291(8) 0.0005(6) 0.0094(6) 0.0035(6) C37 0.0369(12) 0.0291(11) 0.0243(9) 0.0102(8) 0.0070(8) 0.0061(9) C38 0.0385(12) 0.0254(11) 0.0230(9) 0.0075(8) 0.0047(8) -0.0078(9) C39 0.0159(9) 0.0178(9) 0.0198(8) -0.0004(7) 0.0041(7) 0.0010(7) O7 0.0216(7) 0.0137(6) 0.0216(6) 0.0030(5) 0.0040(5) -0.0016(5) C40 0.0253(11) 0.0240(11) 0.0402(11) 0.0020(8) 0.0083(9) 0.0094(8) O8 0.0227(7) 0.0155(7) 0.0206(6) 0.0018(5) 0.0089(5) -0.0037(5) C41 0.0279(12) 0.0491(15) 0.0636(15) 0.0093(12) 0.0290(11) 0.0053(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 175.94(5) . 2_655 O2 Mg1 O6 89.27(5) . . O4 Mg1 O6 92.64(5) 2_655 . O2 Mg1 O5 87.40(5) . . O4 Mg1 O5 90.86(5) 2_655 . O6 Mg1 O5 175.69(6) . . O2 Mg1 O7 88.47(5) . . O4 Mg1 O7 87.97(5) 2_655 . O6 Mg1 O7 89.40(5) . . O5 Mg1 O7 93.24(5) . . O2 Mg1 O8 89.50(5) . . O4 Mg1 O8 94.12(5) 2_655 . O6 Mg1 O8 88.70(5) . . O5 Mg1 O8 88.54(5) . . O7 Mg1 O8 177.24(6) . . O2 Mg1 P1 151.95(4) . 2_655 O4 Mg1 P1 24.33(3) 2_655 2_655 O6 Mg1 P1 111.82(4) . 2_655 O5 Mg1 P1 72.22(4) . 2_655 O7 Mg1 P1 74.06(4) . 2_655 O8 Mg1 P1 108.52(4) . 2_655 O2 P1 O4 114.06(7) . . O2 P1 O3 111.71(6) . . O4 P1 O3 112.84(6) . . O2 P1 O1 102.90(6) . . O4 P1 O1 107.69(6) . . O3 P1 O1 106.80(6) . . O2 P1 Mg1 102.54(5) . 2_645 O4 P1 Mg1 33.88(4) . 2_645 O3 P1 Mg1 90.61(5) . 2_645 O1 P1 Mg1 140.87(4) . 2_645 C1 O1 P1 127.13(10) . . P1 O2 Mg1 135.80(7) . . P1 O4 Mg1 121.80(7) . 2_645 O1 C1 C2 120.92(13) . . O1 C1 C6 118.56(14) . . C2 C1 C6 120.38(15) . . C1 C2 C3 118.36(14) . . C1 C2 C7 120.70(15) . . C3 C2 C7 120.83(14) . . C4 C3 C2 122.87(15) . . C4 C3 H3 118.6 . . C2 C3 H3 118.6 . . C3 C4 C5 117.01(16) . . C3 C4 C20 122.44(15) . . C5 C4 C20 120.53(14) . . C6 C5 C4 122.21(15) . . C6 C5 H5 118.9 . . C4 C5 H5 118.9 . . C5 C6 C1 119.16(15) . . C5 C6 C24 122.25(14) . . C1 C6 C24 118.57(15) . . C8 C7 C14 114.33(13) . . C8 C7 C2 114.19(13) . . C14 C7 C2 108.70(13) . . C8 C7 H7 106.3 . . C14 C7 H7 106.3 . . C2 C7 H7 106.3 . . C9 C8 C13 118.01(17) . . C9 C8 C7 118.17(16) . . C13 C8 C7 123.74(16) . . C10 C9 C8 121.03(19) . . C10 C9 H9 119.5 . . C8 C9 H9 119.5 . . C11 C10 C9 120.36(19) . . C11 C10 H10 119.8 . . C9 C10 H10 119.8 . . C10 C11 C12 119.48(18) . . C10 C11 H11 120.3 . . C12 C11 H11 120.3 . . C13 C12 C11 120.17(19) . . C13 C12 H12 119.9 . . C11 C12 H12 119.9 . . C12 C13 C8 120.86(18) . . C12 C13 H13 119.6 . . C8 C13 H13 119.6 . . C15 C14 C19 117.74(16) . . C15 C14 C7 124.83(16) . . C19 C14 C7 117.41(15) . . C14 C15 C16 120.83(17) . . C14 C15 H15 119.6 . . C16 C15 H15 119.6 . . C17 C16 C15 120.91(17) . . C17 C16 H16 119.5 . . C15 C16 H16 119.5 . . C16 C17 C18 118.80(18) . . C16 C17 H17 120.6 . . C18 C17 H17 120.6 . . C19 C18 C17 120.13(19) . . C19 C18 H18 119.9 . . C17 C18 H18 119.9 . . C18 C19 C14 121.53(18) . . C18 C19 H19 119.2 . . C14 C19 H19 119.2 . . C21' C20 C22' 113.5(8) . . C23 C20 C22 110.26(19) . . C21' C20 C4 112.4(5) . . C22' C20 C4 108.0(6) . . C23 C20 C4 109.08(16) . . C22 C20 C4 110.43(16) . . C23 C20 C21 107.08(19) . . C22 C20 C21 107.78(19) . . C4 C20 C21 112.15(15) . . C21' C20 C23' 104.0(8) . . C22' C20 C23' 108.4(8) . . C4 C20 C23' 110.4(6) . . 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 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 . . 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 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 . . C25 C24 C6 110.74(13) . . C25 C24 C31 114.85(13) . . C6 C24 C31 112.16(14) . . C25 C24 H24 106.1 . . C6 C24 H24 106.1 . . C31 C24 H24 106.1 . . C30 C25 C26 118.42(16) . . C30 C25 C24 119.55(15) . . C26 C25 C24 122.03(16) . . C27 C26 C25 120.38(18) . . C27 C26 H26 119.8 . . C25 C26 H26 119.8 . . C28 C27 C26 120.42(18) . . C28 C27 H27 119.8 . . C26 C27 H27 119.8 . . C27 C28 C29 119.72(18) . . C27 C28 H28 120.1 . . C29 C28 H28 120.1 . . C28 C29 C30 119.92(18) . . C28 C29 H29 120.0 . . C30 C29 H29 120.0 . . C25 C30 C29 121.12(17) . . C25 C30 H30 119.4 . . C29 C30 H30 119.4 . . C32 C31 C36 117.88(16) . . C32 C31 C24 123.95(16) . . C36 C31 C24 118.09(15) . . C31 C32 C33 120.95(18) . . C31 C32 H32 119.5 . . C33 C32 H32 119.5 . . C34 C33 C32 120.69(17) . . C34 C33 H33 119.7 . . C32 C33 H33 119.7 . . C33 C34 C35 119.11(18) . . C33 C34 H34 120.4 . . C35 C34 H34 120.4 . . C36 C35 C34 120.4(2) . . C36 C35 H35 119.8 . . C34 C35 H35 119.8 . . C35 C36 C31 121.00(18) . . C35 C36 H36 119.5 . . C31 C36 H36 119.5 . . Mg1 O5 H5O 114.9(17) . . Mg1 O5 H5P 131.0(15) . . H5O O5 H5P 106(2) . . C39 O6 Mg1 121.63(11) . . C39 N1 C41 120.27(17) . . C39 N1 C40 121.63(16) . . C41 N1 C40 118.07(17) . . O7 C37 H37A 109.5 . . O7 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . O7 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . O8 C38 H38A 109.5 . . O8 C38 H38B 109.5 . . H38A C38 H38B 109.5 . . O8 C38 H38C 109.5 . . H38A C38 H38C 109.5 . . H38B C38 H38C 109.5 . . O6 C39 N1 124.41(17) . . O6 C39 H39 117.8 . . N1 C39 H39 117.8 . . C37 O7 Mg1 127.97(12) . . C37 O7 H7O 114.9(16) . . Mg1 O7 H7O 108.2(15) . . N1 C40 H40A 109.5 . . N1 C40 H40B 109.5 . . H40A C40 H40B 109.5 . . N1 C40 H40C 109.5 . . H40A C40 H40C 109.5 . . H40B C40 H40C 109.5 . . C38 O8 Mg1 124.33(11) . . C38 O8 H8O 108.7(18) . . Mg1 O8 H8O 102.8(17) . . N1 C41 H41A 109.5 . . N1 C41 H41B 109.5 . . H41A C41 H41B 109.5 . . N1 C41 H41C 109.5 . . H41A C41 H41C 109.5 . . H41B C41 H41C 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 2.0041(12) . Mg1 O4 2.0466(13) 2_655 Mg1 O6 2.0878(13) . Mg1 O5 2.0940(14) . Mg1 O7 2.0970(13) . Mg1 O8 2.1008(13) . Mg1 P1 3.1206(7) 2_655 P1 O2 1.5054(12) . P1 O4 1.5125(12) . P1 O3 1.5213(11) . P1 O1 1.6393(12) . O1 C1 1.3882(19) . C1 C2 1.392(2) . C1 C6 1.404(2) . C2 C3 1.393(2) . C2 C7 1.526(2) . C3 C4 1.388(2) . C3 H3 0.9500 . C4 C5 1.397(2) . C4 C20 1.533(2) . C5 C6 1.379(2) . C5 H5 0.9500 . C6 C24 1.522(2) . C7 C8 1.520(2) . C7 C14 1.526(2) . C7 H7 1.0000 . C8 C9 1.388(3) . C8 C13 1.392(3) . C9 C10 1.386(3) . C9 H9 0.9500 . C10 C11 1.373(3) . C10 H10 0.9500 . C11 C12 1.386(3) . C11 H11 0.9500 . C12 C13 1.385(3) . C12 H12 0.9500 . C13 H13 0.9500 . C14 C15 1.375(2) . C14 C19 1.385(3) . C15 C16 1.387(3) . C15 H15 0.9500 . C16 C17 1.367(3) . C16 H16 0.9500 . C17 C18 1.381(3) . C17 H17 0.9500 . C18 C19 1.377(3) . C18 H18 0.9500 . C19 H19 0.9500 . C20 C21' 1.494(13) . C20 C22' 1.513(14) . C20 C23 1.519(3) . C20 C22 1.521(3) . C20 C21 1.537(3) . C20 C23' 1.600(13) . 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 . C21' H21D 0.9800 . C21' H21E 0.9800 . C21' H21F 0.9800 . C23' H23D 0.9800 . C23' H23E 0.9800 . C23' H23F 0.9800 . C22' H22D 0.9800 . C22' H22E 0.9800 . C22' H22F 0.9800 . C24 C25 1.518(2) . C24 C31 1.530(2) . C24 H24 1.0000 . C25 C30 1.386(2) . C25 C26 1.395(2) . C26 C27 1.391(3) . C26 H26 0.9500 . C27 C28 1.377(3) . C27 H27 0.9500 . C28 C29 1.384(3) . C28 H28 0.9500 . C29 C30 1.388(3) . C29 H29 0.9500 . C30 H30 0.9500 . C31 C32 1.384(2) . C31 C36 1.385(3) . C32 C33 1.385(3) . C32 H32 0.9500 . C33 C34 1.364(3) . C33 H33 0.9500 . C34 C35 1.383(3) . C34 H34 0.9500 . C35 C36 1.380(3) . C35 H35 0.9500 . C36 H36 0.9500 . O5 H5O 0.79(2) . O5 H5P 0.88(2) . O6 C39 1.237(2) . N1 C39 1.319(2) . N1 C41 1.451(3) . N1 C40 1.451(2) . C37 O7 1.417(2) . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . C38 O8 1.425(2) . C38 H38A 0.9800 . C38 H38B 0.9800 . C38 H38C 0.9800 . C39 H39 0.9500 . O7 H7O 0.89(3) . C40 H40A 0.9800 . C40 H40B 0.9800 . C40 H40C 0.9800 . O8 H8O 0.86(3) . C41 H41A 0.9800 . C41 H41B 0.9800 . C41 H41C 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 O5 H5O O1 0.79(2) 2.60(2) 3.1837(18) 132.0(19) . O5 H5P O2 0.88(2) 2.30(2) 2.9415(18) 129.8(18) 2_655 O5 H5P O6 0.88(2) 2.20(2) 3.0046(18) 151(2) 2_655 C39 H39 O4 0.95 2.39 3.007(2) 122.6 2_655 O7 H7O O3 0.89(3) 1.78(3) 2.6263(17) 159(2) 2_655 O8 H8O O3 0.86(3) 1.80(3) 2.6572(17) 170(3) .