#------------------------------------------------------------------------------ #$Date: 2019-05-17 04:32:53 +0300 (Fri, 17 May 2019) $ #$Revision: 215227 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700002.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_7700002 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 'C252 H318 Mg6 N12 O54 P6' _chemical_formula_weight 4710.85 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _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 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 35.8954(11) _cell_length_b 35.8954(11) _cell_length_c 17.7162(5) _cell_measurement_reflns_used 23777 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.3330 _cell_measurement_theta_min 2.8570 _cell_volume 19768.7(10) _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 0.845 _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 0.0443 _diffrn_reflns_av_unetI/netI 0.0456 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.845 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_k_max 48 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 39891 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.845 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.183 _diffrn_reflns_theta_min 2.862 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.130 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.738 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.187 _exptl_crystal_description hexagonal _exptl_crystal_F_000 7524 _exptl_crystal_size_max 0.232 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.087 _refine_diff_density_max 0.869 _refine_diff_density_min -0.418 _refine_diff_density_rms 0.051 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 527 _refine_ls_number_reflns 10049 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0478 _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^)+(0.0565P)^2^+22.9782P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1115 _refine_ls_wR_factor_ref 0.1197 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7666 _reflns_number_total 10049 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00687g2.cif _cod_data_source_block aj0008 _cod_original_cell_volume 19768.7(13) _cod_database_code 7700002 _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 0.971 _shelx_estimated_absorpt_t_max 0.989 _shelx_res_file ; TITL aj0008_a.res in R-3 shelx.res created by SHELXL-2016/6 at 16:08:50 on 23-Jun-2018 CELL 0.71073 35.8954 35.8954 17.7162 90.000 90.000 120.000 ZERR 3.00 0.0011 0.0011 0.0005 0.000 0.000 0.000 LATT 3 SYMM - Y, X - Y, Z SYMM - X + Y, - X, Z SFAC C H MG N O P UNIT 756 954 18 36 162 18 MERG 2 EQIV $1 y+1/3, -x+y+2/3, -z+2/3 EQIV $2 x-y+1/3, x-1/3, -z+2/3 EQIV $3 -x+y+1, -x+1, z HTAB C37 O1_$2 HTAB C37 O8 HTAB O7 O9_$1 HTAB O7 O7_$1 HTAB O8 O3_$2 HTAB O8 O6_$2 HTAB O8 O4 HTAB O9 O9_$3 HTAB O9 O4 FMAP 2 SIZE 0.087 0.180 0.232 ACTA BOND $H PLAN -5 L.S. 24 TEMP -153.00 WGHT 0.056500 22.978199 FVAR 1.30353 MOLE 1 MG1 3 0.532699 0.206595 0.283149 11.00000 0.01648 0.01594 = 0.01362 -0.00177 -0.00126 0.00849 P1 6 0.512664 0.242296 0.439134 11.00000 0.01256 0.01423 = 0.01201 0.00151 0.00223 0.00473 O1 5 0.464315 0.219243 0.476797 11.00000 0.01436 0.02021 = 0.01502 0.00557 0.00280 0.00663 O2 5 0.529520 0.289926 0.447999 11.00000 0.01863 0.01621 = 0.01524 0.00170 0.00308 0.00612 O3 5 0.504061 0.227419 0.357244 11.00000 0.01711 0.01784 = 0.01289 0.00104 0.00065 0.00832 O4 5 0.538542 0.226462 0.482010 11.00000 0.01597 0.01919 = 0.01535 0.00040 -0.00044 0.00782 C1 1 0.453852 0.193253 0.540148 11.00000 0.01102 0.02213 = 0.01724 0.00775 0.00348 0.00574 C2 1 0.460387 0.211702 0.611608 11.00000 0.01519 0.02391 = 0.01860 0.00400 0.00302 0.00700 C3 1 0.450395 0.184516 0.674094 11.00000 0.01902 0.03224 = 0.01714 0.00457 0.00213 0.00814 AFIX 43 H3 2 0.455527 0.196706 0.723227 11.00000 -1.20000 AFIX 0 C4 1 0.433269 0.140412 0.667073 11.00000 0.01635 0.02992 = 0.02287 0.01154 0.00301 0.00495 C5 1 0.425431 0.123082 0.594337 11.00000 0.01676 0.02162 = 0.02727 0.00882 0.00240 0.00352 AFIX 43 H5 2 0.412887 0.092855 0.588408 11.00000 -1.20000 AFIX 0 C6 1 0.435508 0.148923 0.530040 11.00000 0.01281 0.02285 = 0.02110 0.00409 0.00111 0.00396 C7 1 0.478098 0.259733 0.621622 11.00000 0.02129 0.02596 = 0.01443 0.00213 0.00209 0.01158 AFIX 13 H7 2 0.488697 0.272971 0.570814 11.00000 -1.20000 AFIX 0 C8 1 0.444435 0.271631 0.645016 11.00000 0.03206 0.04638 = 0.01481 0.00031 -0.00234 0.02665 C9 1 0.402539 0.241885 0.665193 11.00000 0.03496 0.06523 = 0.03019 0.00843 0.00915 0.03028 AFIX 43 H9 2 0.393400 0.212062 0.664910 11.00000 -1.20000 AFIX 0 C10 1 0.373627 0.255524 0.685977 11.00000 0.04431 0.10953 = 0.03440 0.01205 0.01178 0.05094 AFIX 43 H10 2 0.344929 0.234769 0.699066 11.00000 -1.20000 AFIX 0 C11 1 0.386114 0.298358 0.687716 11.00000 0.07440 0.11741 = 0.03357 -0.00467 -0.00461 0.08215 AFIX 43 H11 2 0.366416 0.307323 0.702801 11.00000 -1.20000 AFIX 0 C12 1 0.427318 0.328136 0.667464 11.00000 0.07199 0.08315 = 0.05278 -0.00909 -0.01207 0.06521 AFIX 43 H12 2 0.436200 0.357898 0.668202 11.00000 -1.20000 AFIX 0 C13 1 0.456119 0.314989 0.645885 11.00000 0.04574 0.05341 = 0.04444 -0.00085 -0.00507 0.03733 AFIX 43 H13 2 0.484454 0.336007 0.631365 11.00000 -1.20000 AFIX 0 C14 1 0.517588 0.278697 0.673139 11.00000 0.02380 0.01985 = 0.01712 0.00244 0.00069 0.01118 C15 1 0.518577 0.294397 0.745516 11.00000 0.03250 0.03507 = 0.01914 -0.00127 -0.00002 0.02127 AFIX 43 H15 2 0.493426 0.292953 0.765994 11.00000 -1.20000 AFIX 0 C16 1 0.556289 0.312199 0.787959 11.00000 0.04363 0.03749 = 0.01745 -0.00564 -0.00744 0.02221 AFIX 43 H16 2 0.556756 0.322967 0.837145 11.00000 -1.20000 AFIX 0 C17 1 0.592999 0.314283 0.758940 11.00000 0.03252 0.02914 = 0.02763 -0.00129 -0.01142 0.01527 AFIX 43 H17 2 0.618821 0.326982 0.787616 11.00000 -1.20000 AFIX 0 C18 1 0.591978 0.297766 0.687817 11.00000 0.02261 0.02946 = 0.03157 -0.00083 -0.00025 0.01339 AFIX 43 H18 2 0.616972 0.298566 0.668059 11.00000 -1.20000 AFIX 0 C19 1 0.554515 0.280075 0.645471 11.00000 0.02478 0.02533 = 0.02157 -0.00242 0.00038 0.01143 AFIX 43 H19 2 0.554052 0.268719 0.596821 11.00000 -1.20000 AFIX 0 C20 1 0.424859 0.113046 0.738845 11.00000 0.02695 0.03624 = 0.02702 0.01579 0.00286 0.00888 C21 1 0.395864 0.120499 0.793081 11.00000 0.05951 0.07732 = 0.04096 0.03639 0.02481 0.03572 AFIX 137 H21A 2 0.410688 0.150667 0.809129 11.00000 -1.50000 H21B 2 0.389376 0.101897 0.837376 11.00000 -1.50000 H21C 2 0.369019 0.113691 0.767362 11.00000 -1.50000 AFIX 0 C22 1 0.467923 0.125947 0.776724 11.00000 0.03638 0.04727 = 0.03596 0.01970 -0.00610 0.00989 AFIX 137 H22A 2 0.486187 0.121065 0.741702 11.00000 -1.50000 H22B 2 0.462938 0.108581 0.822278 11.00000 -1.50000 H22C 2 0.482242 0.156465 0.790467 11.00000 -1.50000 AFIX 0 C23 1 0.402633 0.064941 0.721538 11.00000 0.05504 0.03492 = 0.04681 0.02317 -0.01013 0.00297 AFIX 137 H23A 2 0.374772 0.055826 0.697563 11.00000 -1.50000 H23B 2 0.398186 0.048887 0.768589 11.00000 -1.50000 H23C 2 0.420685 0.059255 0.687361 11.00000 -1.50000 AFIX 0 C24 1 0.426234 0.131209 0.449849 11.00000 0.02005 0.01965 = 0.02200 0.00284 -0.00013 0.00418 AFIX 13 H24 2 0.451660 0.151308 0.418678 11.00000 -1.20000 AFIX 0 C25 1 0.422233 0.086899 0.442965 11.00000 0.02616 0.01909 = 0.02219 0.00124 -0.00243 0.00373 C26 1 0.459010 0.084156 0.435390 11.00000 0.02968 0.02303 = 0.03219 -0.00181 -0.00088 0.00779 AFIX 43 H26 2 0.486203 0.109788 0.433373 11.00000 -1.20000 AFIX 0 C27 1 0.456989 0.044519 0.430652 11.00000 0.05163 0.03692 = 0.04496 -0.00194 -0.00433 0.02503 AFIX 43 H27 2 0.482782 0.043399 0.426124 11.00000 -1.20000 AFIX 0 C28 1 0.418097 0.006996 0.432454 11.00000 0.07040 0.02471 = 0.04775 -0.00088 -0.01082 0.02141 AFIX 43 H28 2 0.416750 -0.020084 0.429772 11.00000 -1.20000 AFIX 0 C29 1 0.381447 0.009314 0.438162 11.00000 0.04913 0.01908 = 0.07864 0.00353 -0.00691 -0.00102 AFIX 43 H29 2 0.354318 -0.016433 0.438281 11.00000 -1.20000 AFIX 0 C30 1 0.383136 0.048920 0.443837 11.00000 0.02756 0.02633 = 0.07069 0.00540 -0.00111 0.00334 AFIX 43 H30 2 0.357218 0.049808 0.448337 11.00000 -1.20000 AFIX 0 C31 1 0.387339 0.131933 0.416167 11.00000 0.02586 0.02467 = 0.03071 -0.00231 -0.00646 0.00847 C32 1 0.386672 0.138115 0.338446 11.00000 0.04881 0.04923 = 0.03436 -0.00507 -0.00984 0.02900 AFIX 43 H32 2 0.410586 0.143168 0.308130 11.00000 -1.20000 AFIX 0 C33 1 0.350950 0.136847 0.305705 11.00000 0.06181 0.06195 = 0.04657 -0.00989 -0.02518 0.03422 AFIX 43 H33 2 0.350370 0.140701 0.252753 11.00000 -1.20000 AFIX 0 C34 1 0.316093 0.130010 0.349522 11.00000 0.04249 0.05256 = 0.07561 -0.00935 -0.03050 0.02534 AFIX 43 H34 2 0.291477 0.128526 0.326527 11.00000 -1.20000 AFIX 0 C35 1 0.317270 0.125365 0.426695 11.00000 0.02315 0.04929 = 0.07075 0.00280 -0.00405 0.01282 AFIX 43 H35 2 0.293803 0.121460 0.457163 11.00000 -1.20000 AFIX 0 C36 1 0.353049 0.126429 0.459736 11.00000 0.02241 0.03851 = 0.04219 0.00389 -0.00348 0.00745 AFIX 43 H36 2 0.353843 0.123330 0.512871 11.00000 -1.20000 AFIX 0 MOLE 2 O5 5 0.480060 0.145260 0.258570 11.00000 0.02337 0.02146 = 0.02919 -0.00351 -0.00335 0.00782 N1 4 0.460337 0.075602 0.232986 11.00000 0.03764 0.02222 = 0.03091 -0.00686 -0.00833 0.00824 C37 1 0.487420 0.115003 0.256037 11.00000 0.02566 0.02264 = 0.03132 -0.00296 0.00351 0.00678 AFIX 43 H37 2 0.515038 0.120738 0.272145 11.00000 -1.20000 AFIX 0 C38 1 0.473211 0.042865 0.230000 11.00000 0.05945 0.02540 = 0.05166 -0.01036 -0.00229 0.01738 AFIX 137 H38A 2 0.502527 0.054916 0.249645 11.00000 -1.50000 H38B 2 0.472278 0.033674 0.177610 11.00000 -1.50000 H38C 2 0.453451 0.018076 0.260745 11.00000 -1.50000 AFIX 0 C39 1 0.418449 0.063824 0.207095 11.00000 0.04922 0.03722 = 0.09702 -0.01871 -0.03684 0.01143 AFIX 137 H39A 2 0.417356 0.089788 0.194020 11.00000 -1.50000 H39B 2 0.397461 0.048102 0.246989 11.00000 -1.50000 H39C 2 0.411605 0.045449 0.162398 11.00000 -1.50000 AFIX 0 MOLE 3 O6 5 0.513825 0.231235 0.195593 11.00000 0.02588 0.02952 = 0.01529 -0.00233 -0.00251 0.01687 N2 4 0.509471 0.255192 0.079590 11.00000 0.02617 0.03466 = 0.01738 0.00028 -0.00087 0.01790 C40 1 0.525571 0.239569 0.129290 11.00000 0.01885 0.02396 = 0.02176 -0.00396 -0.00236 0.01179 AFIX 43 H40 2 0.547760 0.234398 0.112757 11.00000 -1.20000 AFIX 0 C41 1 0.476766 0.265787 0.101113 11.00000 0.03851 0.05927 = 0.02750 -0.00085 -0.00554 0.03500 AFIX 137 H41A 2 0.489751 0.297097 0.104622 11.00000 -1.50000 H41B 2 0.464609 0.252777 0.150181 11.00000 -1.50000 H41C 2 0.453898 0.254626 0.063040 11.00000 -1.50000 AFIX 0 C42 1 0.526239 0.266572 0.003390 11.00000 0.05357 0.08088 = 0.02629 0.01912 0.01108 0.04175 AFIX 137 H42A 2 0.549244 0.259748 -0.003801 11.00000 -1.50000 H42B 2 0.537711 0.297430 -0.004602 11.00000 -1.50000 H42C 2 0.503087 0.250223 -0.032887 11.00000 -1.50000 AFIX 0 MOLE 4 O7 5 0.590631 0.271539 0.296363 11.00000 0.01877 0.01519 = 0.01401 -0.00038 0.00163 0.00831 H7O 2 0.598935 0.284435 0.256259 11.00000 0.03107 H7P 2 0.590518 0.290220 0.325389 11.00000 0.03907 MOLE 5 O8 5 0.546070 0.179425 0.374323 11.00000 0.01884 0.02059 = 0.01748 0.00032 0.00082 0.01103 H8O 2 0.566908 0.175038 0.369244 11.00000 0.03929 H8P 2 0.546060 0.190955 0.414753 11.00000 0.04779 MOLE 6 O9 5 0.623814 0.281880 0.500202 11.00000 0.01677 0.01906 = 0.02885 -0.00207 0.00131 0.00853 H9O 2 0.625599 0.305385 0.504963 11.00000 0.04933 H9P 2 0.597444 0.263756 0.496054 11.00000 0.04710 HKLF 4 REM aj0008_a.res in R-3 REM R1 = 0.0478 for 7666 Fo > 4sig(Fo) and 0.0703 for all 10049 data REM 527 parameters refined using 0 restraints END WGHT 0.0565 22.9860 REM Highest difference peak 0.869, deepest hole -0.418, 1-sigma level 0.051 Q1 1 0.5485 0.0909 0.3816 11.00000 0.05 0.87 Q2 1 0.4025 0.0647 0.2508 11.00000 0.05 0.50 Q3 1 0.3658 0.1088 0.3469 11.00000 0.05 0.46 Q4 1 0.3272 0.1076 0.3173 11.00000 0.05 0.38 Q5 1 0.3722 0.0172 0.4771 11.00000 0.05 0.36 ; _shelx_res_checksum 27675 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0.53270(2) 0.20659(2) 0.28315(3) 0.01518(12) Uani 1 1 d . . P1 P 0.51266(2) 0.24230(2) 0.43913(2) 0.01381(10) Uani 1 1 d . . O1 O 0.46431(3) 0.21924(4) 0.47680(6) 0.0174(2) Uani 1 1 d . . O2 O 0.52952(4) 0.28993(4) 0.44800(6) 0.0178(2) Uani 1 1 d . . O3 O 0.50406(3) 0.22742(3) 0.35724(6) 0.0161(2) Uani 1 1 d . . O4 O 0.53854(3) 0.22646(4) 0.48201(6) 0.0173(2) Uani 1 1 d . . C1 C 0.45385(5) 0.19325(5) 0.54015(9) 0.0179(3) Uani 1 1 d . . C2 C 0.46039(5) 0.21170(6) 0.61161(9) 0.0205(3) Uani 1 1 d . . C3 C 0.45039(6) 0.18452(6) 0.67409(10) 0.0249(4) Uani 1 1 d . . H3 H 0.455527 0.196706 0.723227 0.030 Uiso 1 1 calc R U C4 C 0.43327(6) 0.14041(6) 0.66707(10) 0.0260(4) Uani 1 1 d . . C5 C 0.42543(5) 0.12308(6) 0.59434(10) 0.0246(4) Uani 1 1 d . . H5 H 0.412887 0.092855 0.588408 0.029 Uiso 1 1 calc R U C6 C 0.43551(5) 0.14892(6) 0.53004(9) 0.0211(4) Uani 1 1 d . . C7 C 0.47810(5) 0.25973(6) 0.62162(9) 0.0207(3) Uani 1 1 d . . H7 H 0.488697 0.272971 0.570814 0.025 Uiso 1 1 calc R U C8 C 0.44443(6) 0.27163(7) 0.64502(9) 0.0279(4) Uani 1 1 d . . C9 C 0.40254(7) 0.24189(8) 0.66519(12) 0.0411(5) Uani 1 1 d . . H9 H 0.393400 0.212062 0.664910 0.049 Uiso 1 1 calc R U C10 C 0.37363(8) 0.25552(11) 0.68598(13) 0.0572(8) Uani 1 1 d . . H10 H 0.344929 0.234769 0.699066 0.069 Uiso 1 1 calc R U C11 C 0.38611(10) 0.29836(12) 0.68772(13) 0.0599(8) Uani 1 1 d . . H11 H 0.366416 0.307323 0.702801 0.072 Uiso 1 1 calc R U C12 C 0.42732(10) 0.32814(10) 0.66746(15) 0.0576(7) Uani 1 1 d . . H12 H 0.436200 0.357898 0.668202 0.069 Uiso 1 1 calc R U C13 C 0.45612(8) 0.31499(8) 0.64588(13) 0.0423(5) Uani 1 1 d . . H13 H 0.484454 0.336007 0.631365 0.051 Uiso 1 1 calc R U C14 C 0.51759(5) 0.27870(5) 0.67314(9) 0.0201(3) Uani 1 1 d . . C15 C 0.51858(6) 0.29440(6) 0.74552(10) 0.0270(4) Uani 1 1 d . . H15 H 0.493426 0.292953 0.765994 0.032 Uiso 1 1 calc R U C16 C 0.55629(7) 0.31220(7) 0.78796(10) 0.0320(4) Uani 1 1 d . . H16 H 0.556756 0.322967 0.837145 0.038 Uiso 1 1 calc R U C17 C 0.59300(6) 0.31428(6) 0.75894(11) 0.0298(4) Uani 1 1 d . . H17 H 0.618821 0.326982 0.787616 0.036 Uiso 1 1 calc R U C18 C 0.59198(6) 0.29777(6) 0.68782(11) 0.0277(4) Uani 1 1 d . . H18 H 0.616972 0.298566 0.668059 0.033 Uiso 1 1 calc R U C19 C 0.55452(6) 0.28007(6) 0.64547(10) 0.0244(4) Uani 1 1 d . . H19 H 0.554052 0.268719 0.596821 0.029 Uiso 1 1 calc R U C20 C 0.42486(6) 0.11305(7) 0.73884(11) 0.0331(5) Uani 1 1 d . . C21 C 0.39586(9) 0.12050(10) 0.79308(14) 0.0586(7) Uani 1 1 d . . H21A H 0.410688 0.150667 0.809129 0.088 Uiso 1 1 calc R U H21B H 0.389376 0.101897 0.837376 0.088 Uiso 1 1 calc R U H21C H 0.369019 0.113691 0.767362 0.088 Uiso 1 1 calc R U C22 C 0.46792(7) 0.12595(8) 0.77672(12) 0.0448(6) Uani 1 1 d . . H22A H 0.486187 0.121065 0.741702 0.067 Uiso 1 1 calc R U H22B H 0.462938 0.108581 0.822278 0.067 Uiso 1 1 calc R U H22C H 0.482242 0.156465 0.790467 0.067 Uiso 1 1 calc R U C23 C 0.40263(9) 0.06494(7) 0.72154(14) 0.0543(7) Uani 1 1 d . . H23A H 0.374772 0.055826 0.697563 0.081 Uiso 1 1 calc R U H23B H 0.398186 0.048887 0.768589 0.081 Uiso 1 1 calc R U H23C H 0.420685 0.059255 0.687361 0.081 Uiso 1 1 calc R U C24 C 0.42623(6) 0.13121(5) 0.44985(10) 0.0231(4) Uani 1 1 d . . H24 H 0.451660 0.151308 0.418678 0.028 Uiso 1 1 calc R U C25 C 0.42223(6) 0.08690(6) 0.44297(10) 0.0259(4) Uani 1 1 d . . C26 C 0.45901(6) 0.08416(6) 0.43539(11) 0.0307(4) Uani 1 1 d . . H26 H 0.486203 0.109788 0.433373 0.037 Uiso 1 1 calc R U C27 C 0.45699(8) 0.04452(7) 0.43065(13) 0.0432(5) Uani 1 1 d . . H27 H 0.482782 0.043399 0.426124 0.052 Uiso 1 1 calc R U C28 C 0.41810(9) 0.00700(7) 0.43245(13) 0.0487(6) Uani 1 1 d . . H28 H 0.416750 -0.020084 0.429772 0.058 Uiso 1 1 calc R U C29 C 0.38145(9) 0.00931(7) 0.43816(16) 0.0570(7) Uani 1 1 d . . H29 H 0.354318 -0.016433 0.438281 0.068 Uiso 1 1 calc R U C30 C 0.38314(7) 0.04892(7) 0.44384(15) 0.0460(6) Uani 1 1 d . . H30 H 0.357218 0.049808 0.448337 0.055 Uiso 1 1 calc R U C31 C 0.38734(6) 0.13193(6) 0.41617(11) 0.0289(4) Uani 1 1 d . . C32 C 0.38667(8) 0.13812(8) 0.33845(12) 0.0421(5) Uani 1 1 d . . H32 H 0.410586 0.143168 0.308130 0.051 Uiso 1 1 calc R U C33 C 0.35095(9) 0.13685(9) 0.30570(15) 0.0553(7) Uani 1 1 d . . H33 H 0.350370 0.140701 0.252753 0.066 Uiso 1 1 calc R U C34 C 0.31609(8) 0.13001(8) 0.34952(17) 0.0562(7) Uani 1 1 d . . H34 H 0.291477 0.128526 0.326527 0.067 Uiso 1 1 calc R U C35 C 0.31727(7) 0.12536(8) 0.42670(16) 0.0501(6) Uani 1 1 d . . H35 H 0.293803 0.121460 0.457163 0.060 Uiso 1 1 calc R U C36 C 0.35305(6) 0.12643(7) 0.45974(13) 0.0378(5) Uani 1 1 d . . H36 H 0.353843 0.123330 0.512871 0.045 Uiso 1 1 calc R U O5 O 0.48006(4) 0.14526(4) 0.25857(7) 0.0262(3) Uani 1 1 d . . N1 N 0.46034(6) 0.07560(5) 0.23299(9) 0.0332(4) Uani 1 1 d . . C37 C 0.48742(6) 0.11500(6) 0.25604(11) 0.0289(4) Uani 1 1 d . . H37 H 0.515038 0.120738 0.272145 0.035 Uiso 1 1 calc R U C38 C 0.47321(8) 0.04287(7) 0.23000(14) 0.0472(6) Uani 1 1 d . . H38A H 0.502527 0.054916 0.249645 0.071 Uiso 1 1 calc R U H38B H 0.472278 0.033674 0.177610 0.071 Uiso 1 1 calc R U H38C H 0.453451 0.018076 0.260745 0.071 Uiso 1 1 calc R U C39 C 0.41845(9) 0.06382(8) 0.20709(19) 0.0657(8) Uani 1 1 d . . H39A H 0.417356 0.089788 0.194020 0.099 Uiso 1 1 calc R U H39B H 0.397461 0.048102 0.246989 0.099 Uiso 1 1 calc R U H39C H 0.411605 0.045449 0.162398 0.099 Uiso 1 1 calc R U O6 O 0.51383(4) 0.23123(4) 0.19559(6) 0.0222(3) Uani 1 1 d . . N2 N 0.50947(5) 0.25519(5) 0.07959(8) 0.0249(3) Uani 1 1 d . . C40 C 0.52557(5) 0.23957(5) 0.12929(9) 0.0210(4) Uani 1 1 d . . H40 H 0.547760 0.234398 0.112757 0.025 Uiso 1 1 calc R U C41 C 0.47677(7) 0.26579(8) 0.10111(11) 0.0371(5) Uani 1 1 d . . H41A H 0.489751 0.297097 0.104622 0.056 Uiso 1 1 calc R U H41B H 0.464609 0.252777 0.150181 0.056 Uiso 1 1 calc R U H41C H 0.453898 0.254626 0.063040 0.056 Uiso 1 1 calc R U C42 C 0.52624(8) 0.26657(9) 0.00339(12) 0.0500(6) Uani 1 1 d . . H42A H 0.549244 0.259748 -0.003801 0.075 Uiso 1 1 calc R U H42B H 0.537711 0.297430 -0.004602 0.075 Uiso 1 1 calc R U H42C H 0.503087 0.250223 -0.032887 0.075 Uiso 1 1 calc R U O7 O 0.59063(4) 0.27154(4) 0.29636(7) 0.0161(2) Uani 1 1 d . . H7O H 0.5989(7) 0.2844(7) 0.2563(14) 0.031(6) Uiso 1 1 d . . H7P H 0.5905(7) 0.2902(8) 0.3254(13) 0.039(6) Uiso 1 1 d . . O8 O 0.54607(4) 0.17942(4) 0.37432(7) 0.0185(2) Uani 1 1 d . . H8O H 0.5669(8) 0.1750(7) 0.3692(13) 0.039(6) Uiso 1 1 d . . H8P H 0.5461(8) 0.1910(8) 0.4148(15) 0.048(7) Uiso 1 1 d . . O9 O 0.62381(4) 0.28188(5) 0.50020(7) 0.0218(3) Uani 1 1 d . . H9O H 0.6256(8) 0.3054(9) 0.5050(15) 0.049(8) Uiso 1 1 d . . H9P H 0.5974(9) 0.2638(9) 0.4961(14) 0.047(7) Uiso 1 1 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 0.0165(3) 0.0159(3) 0.0136(2) -0.0018(2) -0.0013(2) 0.0085(2) P1 0.0126(2) 0.0142(2) 0.01201(18) 0.00151(15) 0.00223(15) 0.00473(16) O1 0.0144(5) 0.0202(6) 0.0150(5) 0.0056(4) 0.0028(4) 0.0066(5) O2 0.0186(6) 0.0162(6) 0.0152(5) 0.0017(4) 0.0031(4) 0.0061(5) O3 0.0171(6) 0.0178(6) 0.0129(5) 0.0010(4) 0.0006(4) 0.0083(5) O4 0.0160(6) 0.0192(6) 0.0154(5) 0.0004(4) -0.0004(4) 0.0078(5) C1 0.0110(7) 0.0221(8) 0.0172(8) 0.0078(6) 0.0035(6) 0.0057(7) C2 0.0152(8) 0.0239(9) 0.0186(8) 0.0040(7) 0.0030(6) 0.0070(7) C3 0.0190(8) 0.0322(10) 0.0171(8) 0.0046(7) 0.0021(7) 0.0081(8) C4 0.0163(8) 0.0299(10) 0.0229(9) 0.0115(7) 0.0030(7) 0.0050(7) C5 0.0168(8) 0.0216(9) 0.0273(9) 0.0088(7) 0.0024(7) 0.0035(7) C6 0.0128(8) 0.0228(9) 0.0211(8) 0.0041(7) 0.0011(6) 0.0040(7) C7 0.0213(8) 0.0260(9) 0.0144(7) 0.0021(7) 0.0021(6) 0.0116(7) C8 0.0321(10) 0.0464(12) 0.0148(8) 0.0003(8) -0.0023(7) 0.0267(9) C9 0.0350(12) 0.0652(15) 0.0302(10) 0.0084(10) 0.0091(9) 0.0303(11) C10 0.0443(14) 0.110(2) 0.0344(12) 0.0120(14) 0.0118(10) 0.0509(16) C11 0.0744(19) 0.117(3) 0.0336(12) -0.0047(14) -0.0046(12) 0.082(2) C12 0.0720(19) 0.083(2) 0.0528(15) -0.0091(14) -0.0121(14) 0.0652(18) C13 0.0457(13) 0.0534(14) 0.0444(12) -0.0009(11) -0.0051(10) 0.0373(12) C14 0.0238(9) 0.0198(8) 0.0171(8) 0.0024(6) 0.0007(7) 0.0112(7) C15 0.0325(10) 0.0351(10) 0.0191(8) -0.0013(7) 0.0000(7) 0.0213(9) C16 0.0436(12) 0.0375(11) 0.0174(8) -0.0056(8) -0.0074(8) 0.0222(10) C17 0.0325(10) 0.0291(10) 0.0276(9) -0.0013(8) -0.0114(8) 0.0153(9) C18 0.0226(9) 0.0295(10) 0.0316(9) -0.0008(8) -0.0002(8) 0.0134(8) C19 0.0248(9) 0.0253(9) 0.0216(8) -0.0024(7) 0.0004(7) 0.0114(8) C20 0.0269(10) 0.0362(11) 0.0270(10) 0.0158(8) 0.0029(8) 0.0089(9) C21 0.0595(16) 0.0773(19) 0.0410(13) 0.0364(13) 0.0248(12) 0.0357(15) C22 0.0364(12) 0.0473(13) 0.0360(11) 0.0197(10) -0.0061(9) 0.0099(10) C23 0.0550(15) 0.0349(12) 0.0468(13) 0.0232(11) -0.0101(11) 0.0030(11) C24 0.0201(9) 0.0196(9) 0.0220(8) 0.0028(7) -0.0001(7) 0.0042(7) C25 0.0262(9) 0.0191(9) 0.0222(8) 0.0012(7) -0.0024(7) 0.0037(7) C26 0.0297(10) 0.0230(9) 0.0322(10) -0.0018(8) -0.0009(8) 0.0078(8) C27 0.0516(14) 0.0369(12) 0.0450(13) -0.0019(10) -0.0043(11) 0.0250(11) C28 0.0704(17) 0.0247(11) 0.0477(13) -0.0009(10) -0.0108(12) 0.0214(11) C29 0.0491(15) 0.0191(11) 0.0786(18) 0.0035(11) -0.0069(13) -0.0010(10) C30 0.0276(11) 0.0263(11) 0.0707(16) 0.0054(11) -0.0011(11) 0.0033(9) C31 0.0259(10) 0.0247(9) 0.0307(10) -0.0023(8) -0.0065(8) 0.0085(8) C32 0.0488(13) 0.0492(13) 0.0344(11) -0.0051(10) -0.0098(10) 0.0290(12) C33 0.0618(17) 0.0620(17) 0.0466(14) -0.0099(12) -0.0252(13) 0.0342(14) C34 0.0425(14) 0.0526(15) 0.0756(18) -0.0094(13) -0.0305(13) 0.0253(12) C35 0.0232(11) 0.0493(14) 0.0707(17) 0.0028(12) -0.0040(11) 0.0128(10) C36 0.0224(10) 0.0385(12) 0.0422(12) 0.0039(9) -0.0035(9) 0.0075(9) O5 0.0234(6) 0.0215(6) 0.0292(6) -0.0035(5) -0.0034(5) 0.0078(5) N1 0.0376(9) 0.0222(8) 0.0309(8) -0.0069(7) -0.0083(7) 0.0082(7) C37 0.0257(10) 0.0226(9) 0.0313(10) -0.0030(8) 0.0035(8) 0.0068(8) C38 0.0595(15) 0.0254(11) 0.0517(14) -0.0104(10) -0.0023(12) 0.0174(11) C39 0.0492(15) 0.0372(14) 0.097(2) -0.0187(14) -0.0368(15) 0.0114(12) O6 0.0259(6) 0.0295(7) 0.0153(6) -0.0023(5) -0.0025(5) 0.0169(6) N2 0.0262(8) 0.0347(9) 0.0174(7) 0.0003(6) -0.0009(6) 0.0179(7) C40 0.0189(8) 0.0240(9) 0.0218(8) -0.0040(7) -0.0024(7) 0.0118(7) C41 0.0385(12) 0.0593(14) 0.0275(10) -0.0008(9) -0.0055(9) 0.0350(11) C42 0.0536(15) 0.0809(19) 0.0263(10) 0.0191(11) 0.0111(10) 0.0418(14) O7 0.0188(6) 0.0152(6) 0.0140(6) -0.0004(5) 0.0016(5) 0.0083(5) O8 0.0188(6) 0.0206(6) 0.0175(6) 0.0003(5) 0.0008(5) 0.0110(5) O9 0.0168(6) 0.0191(6) 0.0289(7) -0.0021(5) 0.0013(5) 0.0085(6) 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 O3 167.75(5) 18_545 . O2 Mg1 O6 94.17(5) 18_545 . O3 Mg1 O6 89.60(5) . . O2 Mg1 O8 89.91(5) 18_545 . O3 Mg1 O8 87.02(5) . . O6 Mg1 O8 174.92(6) . . O2 Mg1 O5 92.31(5) 18_545 . O3 Mg1 O5 99.43(5) . . O6 Mg1 O5 88.71(5) . . O8 Mg1 O5 88.10(5) . . O2 Mg1 O7 82.72(5) 18_545 . O3 Mg1 O7 85.77(5) . . O6 Mg1 O7 88.00(5) . . O8 Mg1 O7 95.53(5) . . O5 Mg1 O7 173.83(5) . . O2 P1 O4 113.54(6) . . O2 P1 O3 113.10(6) . . O4 P1 O3 113.66(6) . . O2 P1 O1 104.60(6) . . O4 P1 O1 107.38(6) . . O3 P1 O1 103.42(6) . . C1 O1 P1 121.99(10) . . P1 O2 Mg1 138.61(7) . 17 P1 O3 Mg1 134.02(7) . . O1 C1 C2 119.43(15) . . O1 C1 C6 118.55(14) . . C2 C1 C6 121.98(15) . . C1 C2 C3 117.65(16) . . C1 C2 C7 121.37(14) . . C3 C2 C7 120.98(15) . . C4 C3 C2 122.53(16) . . C4 C3 H3 118.7 . . C2 C3 H3 118.7 . . C3 C4 C5 117.79(15) . . C3 C4 C20 119.13(16) . . C5 C4 C20 123.05(17) . . C4 C5 C6 121.91(17) . . C4 C5 H5 119.0 . . C6 C5 H5 119.0 . . C1 C6 C5 118.03(16) . . C1 C6 C24 118.38(14) . . C5 C6 C24 123.57(16) . . C2 C7 C8 114.09(15) . . C2 C7 C14 110.07(14) . . C8 C7 C14 113.61(14) . . C2 C7 H7 106.1 . . C8 C7 H7 106.1 . . C14 C7 H7 106.1 . . C9 C8 C13 117.48(19) . . C9 C8 C7 124.05(19) . . C13 C8 C7 118.47(18) . . C8 C9 C10 120.4(2) . . C8 C9 H9 119.8 . . C10 C9 H9 119.8 . . C11 C10 C9 121.0(3) . . C11 C10 H10 119.5 . . C9 C10 H10 119.5 . . C10 C11 C12 119.3(2) . . C10 C11 H11 120.3 . . C12 C11 H11 120.3 . . C11 C12 C13 120.3(3) . . C11 C12 H12 119.9 . . C13 C12 H12 119.9 . . C12 C13 C8 121.5(2) . . C12 C13 H13 119.2 . . C8 C13 H13 119.2 . . C19 C14 C15 118.60(16) . . C19 C14 C7 117.39(15) . . C15 C14 C7 124.01(15) . . C16 C15 C14 120.29(17) . . C16 C15 H15 119.9 . . C14 C15 H15 119.9 . . C17 C16 C15 120.39(17) . . C17 C16 H16 119.8 . . C15 C16 H16 119.8 . . C16 C17 C18 119.67(17) . . C16 C17 H17 120.2 . . C18 C17 H17 120.2 . . C17 C18 C19 120.03(17) . . C17 C18 H18 120.0 . . C19 C18 H18 120.0 . . C18 C19 C14 120.98(16) . . C18 C19 H19 119.5 . . C14 C19 H19 119.5 . . C23 C20 C22 107.93(19) . . C23 C20 C21 107.8(2) . . C22 C20 C21 110.08(19) . . C23 C20 C4 112.33(17) . . C22 C20 C4 108.83(15) . . C21 C20 C4 109.82(17) . . 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 C25 113.32(14) . . C6 C24 C31 111.55(15) . . C25 C24 C31 112.00(14) . . C6 C24 H24 106.5 . . C25 C24 H24 106.5 . . C31 C24 H24 106.5 . . C26 C25 C30 117.80(19) . . C26 C25 C24 119.14(16) . . C30 C25 C24 123.06(18) . . C25 C26 C27 121.14(19) . . C25 C26 H26 119.4 . . C27 C26 H26 119.4 . . C28 C27 C26 120.7(2) . . C28 C27 H27 119.7 . . C26 C27 H27 119.7 . . C29 C28 C27 118.8(2) . . C29 C28 H28 120.6 . . C27 C28 H28 120.6 . . C28 C29 C30 121.1(2) . . C28 C29 H29 119.5 . . C30 C29 H29 119.5 . . C25 C30 C29 120.6(2) . . C25 C30 H30 119.7 . . C29 C30 H30 119.7 . . C36 C31 C32 119.27(19) . . C36 C31 C24 122.35(17) . . C32 C31 C24 118.38(18) . . C33 C32 C31 119.7(2) . . C33 C32 H32 120.1 . . C31 C32 H32 120.1 . . C34 C33 C32 120.6(2) . . C34 C33 H33 119.7 . . C32 C33 H33 119.7 . . C35 C34 C33 119.8(2) . . C35 C34 H34 120.1 . . C33 C34 H34 120.1 . . C34 C35 C36 119.7(2) . . C34 C35 H35 120.1 . . C36 C35 H35 120.1 . . C31 C36 C35 120.8(2) . . C31 C36 H36 119.6 . . C35 C36 H36 119.6 . . C37 O5 Mg1 116.73(12) . . C37 N1 C39 121.53(19) . . C37 N1 C38 120.89(18) . . C39 N1 C38 117.52(18) . . O5 C37 N1 125.81(19) . . O5 C37 H37 117.1 . . N1 C37 H37 117.1 . . N1 C38 H38A 109.5 . . N1 C38 H38B 109.5 . . H38A C38 H38B 109.5 . . N1 C38 H38C 109.5 . . H38A C38 H38C 109.5 . . H38B C38 H38C 109.5 . . N1 C39 H39A 109.5 . . N1 C39 H39B 109.5 . . H39A C39 H39B 109.5 . . N1 C39 H39C 109.5 . . H39A C39 H39C 109.5 . . H39B C39 H39C 109.5 . . C40 O6 Mg1 132.47(11) . . C40 N2 C42 122.09(16) . . C40 N2 C41 121.17(15) . . C42 N2 C41 116.47(16) . . O6 C40 N2 124.63(16) . . O6 C40 H40 117.7 . . N2 C40 H40 117.7 . . N2 C41 H41A 109.5 . . N2 C41 H41B 109.5 . . H41A C41 H41B 109.5 . . N2 C41 H41C 109.5 . . H41A C41 H41C 109.5 . . H41B C41 H41C 109.5 . . N2 C42 H42A 109.5 . . N2 C42 H42B 109.5 . . H42A C42 H42B 109.5 . . N2 C42 H42C 109.5 . . H42A C42 H42C 109.5 . . H42B C42 H42C 109.5 . . Mg1 O7 H7O 112.7(15) . . Mg1 O7 H7P 121.4(16) . . H7O O7 H7P 103(2) . . Mg1 O8 H8O 116.3(16) . . Mg1 O8 H8P 112.5(17) . . H8O O8 H8P 114(2) . . H9O O9 H9P 107(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg1 O2 2.0174(12) 18_545 Mg1 O3 2.0266(12) . Mg1 O6 2.0607(12) . Mg1 O8 2.0637(13) . Mg1 O5 2.1088(13) . Mg1 O7 2.2284(13) . P1 O2 1.5097(12) . P1 O4 1.5136(12) . P1 O3 1.5233(11) . P1 O1 1.6449(11) . O1 C1 1.3859(18) . C1 C2 1.393(2) . C1 C6 1.396(2) . C2 C3 1.399(2) . C2 C7 1.521(2) . C3 C4 1.388(3) . C3 H3 0.9500 . C4 C5 1.397(3) . C4 C20 1.542(2) . C5 C6 1.398(2) . C5 H5 0.9500 . C6 C24 1.524(2) . C7 C8 1.527(2) . C7 C14 1.530(2) . C7 H7 1.0000 . C8 C9 1.387(3) . C8 C13 1.395(3) . C9 C10 1.400(3) . C9 H9 0.9500 . C10 C11 1.370(4) . C10 H10 0.9500 . C11 C12 1.370(4) . C11 H11 0.9500 . C12 C13 1.388(3) . C12 H12 0.9500 . C13 H13 0.9500 . C14 C19 1.391(2) . C14 C15 1.394(2) . C15 C16 1.393(3) . C15 H15 0.9500 . C16 C17 1.381(3) . C16 H16 0.9500 . C17 C18 1.385(3) . C17 H17 0.9500 . C18 C19 1.386(3) . C18 H18 0.9500 . C19 H19 0.9500 . C20 C23 1.528(3) . C20 C22 1.529(3) . C20 C21 1.535(3) . 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 C25 1.529(3) . C24 C31 1.530(3) . C24 H24 1.0000 . C25 C26 1.379(3) . C25 C30 1.384(3) . C26 C27 1.390(3) . C26 H26 0.9500 . C27 C28 1.373(3) . C27 H27 0.9500 . C28 C29 1.363(4) . C28 H28 0.9500 . C29 C30 1.396(3) . C29 H29 0.9500 . C30 H30 0.9500 . C31 C36 1.381(3) . C31 C32 1.397(3) . C32 C33 1.387(3) . C32 H32 0.9500 . C33 C34 1.386(4) . C33 H33 0.9500 . C34 C35 1.381(4) . C34 H34 0.9500 . C35 C36 1.394(3) . C35 H35 0.9500 . C36 H36 0.9500 . O5 C37 1.240(2) . N1 C37 1.318(2) . N1 C39 1.419(3) . N1 C38 1.463(3) . C37 H37 0.9500 . C38 H38A 0.9800 . C38 H38B 0.9800 . C38 H38C 0.9800 . C39 H39A 0.9800 . C39 H39B 0.9800 . C39 H39C 0.9800 . O6 C40 1.233(2) . N2 C40 1.322(2) . N2 C42 1.451(2) . N2 C41 1.454(2) . C40 H40 0.9500 . C41 H41A 0.9800 . C41 H41B 0.9800 . C41 H41C 0.9800 . C42 H42A 0.9800 . C42 H42B 0.9800 . C42 H42C 0.9800 . O7 H7O 0.82(2) . O7 H7P 0.85(3) . O8 H8O 0.84(3) . O8 H8P 0.83(3) . O9 H9O 0.82(3) . O9 H9P 0.84(3) . 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 C37 H37 O1 0.95 2.57 3.240(2) 127.9 18_545 C37 H37 O8 0.95 2.57 3.050(2) 111.5 . O7 H7O O9 0.82(2) 2.03(2) 2.8347(17) 168(2) 17 O7 H7P O7 0.85(3) 2.02(3) 2.8340(15) 161(2) 17 O8 H8O O3 0.84(3) 1.94(3) 2.7198(17) 153(2) 18_545 O8 H8O O6 0.84(3) 2.46(2) 3.0217(17) 125.0(19) 18_545 O8 H8P O4 0.83(3) 1.86(3) 2.6495(17) 159(2) . O9 H9O O9 0.82(3) 2.21(3) 2.968(2) 155(2) 3_665 O9 H9P O4 0.84(3) 1.87(3) 2.7094(17) 176(3) .