#------------------------------------------------------------------------------ #$Date: 2024-02-04 13:40:40 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289454 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247813.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_7247813 loop_ _publ_author_name 'Liu, Xiaodong' 'Xu, Na' 'Liu, Xiaohui' 'Guo, Yanyan' 'Wang, Xiuli' _publ_section_title ; A new {P4Mo6}-based complex as a highly efficient heterogeneous catalyst for the oxidation of alkylbenzenes under mild conditions ; _journal_issue 3 _journal_name_full CrystEngComm _journal_page_first 364 _journal_page_last 369 _journal_paper_doi 10.1039/D3CE01031G _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'H11 Mn4 Mo12 Na O69 P8, 5(C7 H7 N2), 2(H2 O), [+ solvents]' _chemical_formula_sum 'C35 H59 Mn3.5 Mo12 N10 O71 P8' _chemical_formula_weight 3347.25 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-08-06 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-08-07 deposited with the CCDC. 2023-12-01 downloaded from the CCDC. ; _cell_angle_alpha 97.426(2) _cell_angle_beta 105.699(2) _cell_angle_gamma 93.950(2) _cell_formula_units_Z 2 _cell_length_a 14.7317(13) _cell_length_b 15.1925(14) _cell_length_c 20.7026(19) _cell_measurement_reflns_used 9843 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 28.36 _cell_measurement_theta_min 2.29 _cell_volume 4397.0(7) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_detector 'charge-coupled device (CCD) area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker APEX II' _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_detector 'Bruker APEX II' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0158 _diffrn_reflns_av_unetI/netI 0.0294 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 24984 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.034 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 30.0 _diffrn_source_power 1.2 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 40.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.401 _exptl_absorpt_correction_T_max 0.8619 _exptl_absorpt_correction_T_min 0.4427 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 2.528 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 3237 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.2 _refine_diff_density_max 2.226 _refine_diff_density_min -1.316 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1330 _refine_ls_number_reflns 15287 _refine_ls_number_restraints 286 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0452 _refine_ls_R_factor_gt 0.0396 _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^)+(0.0256P)^2^+49.8035P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0946 _refine_ls_wR_factor_ref 0.0979 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13400 _reflns_number_total 15287 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce01031g2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7247813.cif.' _cod_original_formula_sum 'C35 H59 Mn3.50 Mo12 N10 O71 P8' _cod_database_code 7247813 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, {H69C,H69D} of O69A, All N(H) groups At 1.5 times of: All O(H,H,H,H,H,H,H,H) groups, {H73A,H73B} of O73, {H2AA,H2AB} of O2A, {H33A,H33B} of O33, {H2A,H2B} of O2, {H65A,H65B} of O65, {H67A,H67B} of O67, {H17A,H17B} of O17, {H69A,H69B} of O69, {H35A,H35B} of O35, {H15A,H15B} of O15, {H53A,H53B} of O53 2. Restrained distances O1-H1 = O16-H16 = O26-H26 = O4-H4 = O20-H20 = O18-H18 0.85 with sigma of 0.02 Mn2-H67A \\sim Mn2-H67B with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Mn2 \\sim O2 \\sim O2A \\sim Mn1 \\sim O59 \\sim O69 \\sim O69A \\sim Mn3 \\sim O33 \\sim O63 \\sim O67 \\sim O31: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A O73 \\sim O67 \\sim Mn6 \\sim O63 \\sim Mn2 \\sim O59: within 3A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 3A Uanis(O2A) \\sim Ueq, Uanis(O69) \\sim Ueq, Uanis(O69A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C7, C2, N9, C31, C15, N2, C33, C29, C17 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 5. Others Sof(O67)=Sof(H67A)=Sof(H67B)=1-FVAR(1) Sof(O73)=Sof(H73A)=Sof(H73B)=FVAR(1) Sof(O74)=Sof(H74A)=Sof(H74B)=1-FVAR(2) Sof(O33)=Sof(H33A)=Sof(H33B)=FVAR(2) Sof(O69A)=Sof(H69C)=Sof(H69D)=1-FVAR(3) Sof(O69)=Sof(H69A)=Sof(H69B)=FVAR(3) Sof(O2)=Sof(H2A)=Sof(H2B)=1-FVAR(4) Sof(O2A)=Sof(H2AA)=Sof(H2AB)=FVAR(4) Fixed Sof: Mn2(0.7) Mn3(0.5) Mn1(0.25) Mn6(0.05) 6.a Riding coordinates: O15(H15A,H15B), O67(H67A,H67B), O17(H17A,H17B), O69(H69A,H69B), O35(H35A, H35B), O69A(H69C,H69D), O73(H73A,H73B), O74(H74A,H74B) 6.b Rotating group: O53(H53A,H53B), O2(H2A,H2B), O65(H65A,H65B), O33(H33A,H33B), O2A(H2AA,H2AB) 6.c Aromatic/amide H refined with riding coordinates: N1(H1A), N4(H4A), N6(H6), N8(H8), N10(H10), N5(H5A), N3(H3A), N7(H7), C1(H1B), C4(H4B), C22(H22), C24(H24), C26(H26A), C28(H28), C30(H30), C32(H32), C34(H34), C35(H35), C9(H9), C19(H19), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C27(H27), C29(H29), C17(H17), C15(H15), C31(H31), N2(H2), N9(H9A), C33(H33) 6.d Fitted hexagon refined as free rotating group: C29(C17,C15,C7,C2,C31) ; _shelx_res_file ; TITL 1_a.res in P-1 1.res created by SHELXL-2018/3 at 21:10:07 on 06-Aug-2023 REM Old TITL 1 in P-1 REM SHELXT solution in P-1: R1 0.111, Rweak 0.003, Alpha 0.063 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C40 N9 O63 P9 Mn3 Mo12 CELL 0.71073 14.7317 15.1925 20.7026 97.426 105.699 93.95 ZERR 2 0.0013 0.0014 0.0019 0.002 0.002 0.002 LATT 1 SFAC C H Mn Mo N O P UNIT 70 118 7 24 20 142 16 SIMU 0.01 0.02 3 Mn2 O2 O2A Mn1 O59 O69 O69A Mn3 O33 O63 O67 O31 ISOR 0.001 0.002 O2A O69 O69A ISOR 0.01 0.02 O74 ISOR 0.01 0.02 O67 SIMU 0.005 0.01 3 O73 O67 Mn6 O63 Mn2 O59 RIGU 0.001 0.001 C7 C2 N9 C31 C15 N2 C33 C29 C17 SADI Mn2 H67a Mn2 H67b DFIX 0.85 O1 H1 O16 H16 O26 H26 O4 H4 O20 H20 O18 H18 L.S. 4 0 0 PLAN 99 TEMP 0 CONF FREE P1 Mn1 FREE P3 Mn1 FREE Mn2 Mn1 FREE Mn3 Mn1 FREE Mn3 H69a FREE Mn1 O17 FREE Mn1 H69d FREE Mn1 H2a list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -3 50 OMIT -3 -1 1 OMIT 0 1 1 OMIT -5 0 5 REM REM REM WGHT 0.025600 49.803497 FVAR 0.12678 0.22418 0.68076 0.67941 0.33938 MO1 4 0.472115 0.644690 0.320928 11.00000 0.00918 0.01146 = 0.01262 0.00207 0.00244 0.00288 MO4 4 0.403808 0.950421 0.228368 11.00000 0.01195 0.00982 = 0.01114 0.00217 0.00365 0.00133 MO6 4 1.226131 0.689485 0.420852 11.00000 0.01259 0.01449 = 0.01060 0.00346 0.00345 0.00407 MO8 4 0.259292 0.817884 0.079639 11.00000 0.01588 0.01439 = 0.00982 0.00228 0.00343 0.00035 MO10 4 1.018097 0.860762 0.177999 11.00000 0.00985 0.01113 = 0.01263 0.00220 0.00213 0.00124 MO12 4 0.997691 0.627026 0.167357 11.00000 0.01066 0.01188 = 0.01306 0.00252 0.00224 0.00010 MO3 4 1.119401 0.958042 0.289991 11.00000 0.01198 0.00985 = 0.01359 0.00154 0.00301 0.00253 MO7 4 1.086023 0.556759 0.270923 11.00000 0.01328 0.01108 = 0.01208 0.00317 0.00521 0.00180 MO2 4 1.240117 0.862247 0.429096 11.00000 0.01387 0.01359 = 0.01102 0.00077 0.00292 0.00428 MO9 4 0.494246 0.880432 0.331805 11.00000 0.01004 0.01107 = 0.01151 0.00088 0.00158 0.00183 MO5 4 0.242592 0.645340 0.071352 11.00000 0.01669 0.01360 = 0.01125 -0.00031 0.00371 0.00041 MO11 4 0.368822 0.548639 0.209254 11.00000 0.01190 0.01041 = 0.01409 -0.00014 0.00475 0.00236 MN5 3 1.245650 0.754267 0.251438 11.00000 0.01128 0.01219 = 0.01144 0.00199 0.00254 0.00216 MN4 3 0.880117 0.680646 0.401745 11.00000 0.01706 0.02244 = 0.02350 0.01009 0.00862 0.00724 PART 3 MN2 3 0.581733 0.653002 0.079878 10.70000 0.01347 0.01665 = 0.01909 -0.00340 0.00839 0.00017 PART 0 P1 7 0.460462 0.744898 0.179741 11.00000 0.00959 0.01084 = 0.01113 0.00001 0.00375 0.00133 P4 7 1.025750 0.762434 0.319987 11.00000 0.00979 0.01141 = 0.01282 0.00300 0.00361 0.00250 P6 7 1.056208 0.535778 0.422043 11.00000 0.01866 0.01575 = 0.01582 0.00754 0.00989 0.00578 MN3 3 0.687775 0.813299 0.210024 10.50000 0.00367 0.01523 = 0.00609 -0.00122 0.00030 -0.00213 P8 7 0.678599 0.764384 0.357705 11.00000 0.00938 0.02026 = 0.02168 0.00308 0.00214 0.00249 P2 7 1.125212 1.041173 0.449958 11.00000 0.02338 0.01610 = 0.01695 0.00260 0.01136 0.00706 P5 7 0.429586 0.968604 0.074614 11.00000 0.02231 0.01473 = 0.01665 0.00566 0.01051 0.00203 P3 7 0.810515 0.733556 0.109183 11.00000 0.00942 0.01738 = 0.03480 0.00260 0.00621 0.00132 P7 7 0.380784 0.487095 0.050655 11.00000 0.01496 0.02766 = 0.01883 -0.00740 0.00861 0.00148 O1 6 0.457694 0.768221 0.376510 11.00000 0.01386 0.01440 = 0.01212 0.00378 0.00545 0.00509 O4 6 1.034304 0.738413 0.124060 11.00000 0.01374 0.01511 = 0.01252 0.00247 0.00358 0.00171 O6 6 0.358102 0.865588 0.279882 11.00000 0.01085 0.01115 = 0.01399 0.00378 0.00466 0.00175 O8 6 1.263192 0.768357 0.361260 11.00000 0.01470 0.01334 = 0.01309 0.00332 0.00455 0.00595 O10 6 0.338077 0.646652 0.269055 11.00000 0.00913 0.01596 = 0.01329 0.00166 0.00374 0.00358 O12 6 1.132835 0.642955 0.221250 11.00000 0.01234 0.01336 = 0.01351 0.00586 0.00496 0.00185 O14 6 0.226094 0.739604 0.141213 11.00000 0.01518 0.01289 = 0.01151 0.00307 0.00513 0.00355 O16 6 0.270453 0.923918 0.157483 11.00000 0.01642 0.01521 = 0.01403 0.00098 0.00504 0.00193 O18 6 1.218639 0.583749 0.343516 11.00000 0.01665 0.01442 = 0.01652 0.00247 0.00530 0.00529 O20 6 1.252048 0.949814 0.359749 11.00000 0.01388 0.01682 = 0.01525 -0.00006 0.00465 0.00185 O22 6 0.997914 0.752844 0.241612 11.00000 0.01546 0.01288 = 0.01363 0.00190 0.00440 0.00160 O24 6 1.151319 0.859920 0.231033 11.00000 0.00843 0.01382 = 0.01307 0.00082 0.00158 0.00311 O26 6 0.234838 0.557674 0.141504 11.00000 0.01311 0.01473 = 0.01390 -0.00094 0.00331 0.00097 O28 6 1.096288 0.848288 0.347820 11.00000 0.01501 0.00994 = 0.01218 0.00247 0.00272 0.00250 O30 6 1.080943 0.682693 0.340969 11.00000 0.01407 0.01135 = 0.01248 0.00231 0.00188 0.00184 O32 6 0.983546 0.937584 0.248002 11.00000 0.01466 0.01593 = 0.01830 0.00268 0.00509 0.00416 O34 6 0.613934 0.683936 0.365596 11.00000 0.01059 0.01752 = 0.02499 0.00460 0.00253 0.00419 O36 6 0.487882 0.754234 0.258097 11.00000 0.01282 0.01053 = 0.01225 -0.00048 0.00453 0.00343 O38 6 0.940153 0.765582 0.346134 11.00000 0.01523 0.02264 = 0.02722 0.00903 0.01361 0.00705 O40 6 0.405554 0.823616 0.158074 11.00000 0.01610 0.01270 = 0.01245 0.00237 0.00428 0.00161 O42 6 0.505022 0.569818 0.249127 11.00000 0.01433 0.01408 = 0.02252 -0.00029 0.00681 0.00595 O44 6 0.537366 0.939294 0.266906 11.00000 0.01540 0.01923 = 0.01681 0.00493 0.00633 0.00091 O46 6 0.549094 0.744098 0.156229 11.00000 0.01405 0.02127 = 0.02165 -0.00166 0.01017 0.00220 O48 6 0.397452 0.475486 0.125775 11.00000 0.02652 0.01382 = 0.02365 -0.00274 0.01013 0.00675 O50 6 1.042754 0.504159 0.346437 11.00000 0.02303 0.01709 = 0.01605 0.00559 0.01043 0.00212 O52 6 0.630611 0.850313 0.365930 11.00000 0.01108 0.01755 = 0.02722 0.00017 -0.00135 0.00262 O54 6 0.305909 0.725167 0.027826 11.00000 0.02777 0.01967 = 0.01760 0.00043 0.00915 -0.00040 O56 6 0.392597 0.658201 0.149837 11.00000 0.01528 0.01198 = 0.01386 -0.00074 0.00336 -0.00036 O58 6 0.874846 0.821319 0.133399 11.00000 0.01147 0.01522 = 0.02839 0.00224 0.00088 0.00206 O60 6 1.087835 1.031621 0.372239 11.00000 0.02699 0.01566 = 0.01781 0.00289 0.00441 0.01006 O62 6 0.334085 0.456906 0.237141 11.00000 0.02343 0.01608 = 0.02665 0.00633 0.00681 0.00181 O64 6 1.174408 0.780807 0.471608 11.00000 0.01948 0.02072 = 0.01620 0.00413 0.00747 0.00426 O66 6 0.460980 0.578512 0.377570 11.00000 0.02157 0.02238 = 0.02099 0.00663 0.00501 0.00120 O68 6 0.337179 0.908091 0.044325 11.00000 0.02487 0.02544 = 0.01601 0.00475 0.00848 -0.00306 O70 6 0.952342 0.565252 0.230619 11.00000 0.01598 0.01792 = 0.01837 0.00554 0.00772 0.00143 O71 6 0.445020 1.001829 0.150612 11.00000 0.02219 0.01490 = 0.01809 0.00366 0.01058 -0.00324 O9 6 0.513499 0.926216 0.061230 11.00000 0.02612 0.02310 = 0.02642 0.00748 0.01639 0.00810 O37 6 0.773822 0.772657 0.411182 11.00000 0.00988 0.02759 = 0.02895 -0.00173 -0.00170 0.00429 O19 6 0.383234 1.048242 0.266198 11.00000 0.02368 0.01358 = 0.01840 0.00142 0.00534 0.00367 O39 6 0.971119 0.576577 0.435493 11.00000 0.02570 0.02664 = 0.02545 0.01072 0.01658 0.01147 O5 6 1.175048 0.960963 0.472146 11.00000 0.02993 0.02370 = 0.01459 0.00051 0.00449 0.01220 O41 6 1.067334 0.446302 0.452821 11.00000 0.03253 0.02094 = 0.02658 0.01519 0.01676 0.01242 O21 6 1.156559 1.048923 0.262281 11.00000 0.02281 0.01821 = 0.02407 0.00472 0.00482 0.00055 O43 6 1.147546 0.597639 0.454298 11.00000 0.02178 0.02609 = 0.01987 0.00744 0.00770 -0.00076 O11 6 0.998531 0.548039 0.103090 11.00000 0.02545 0.02057 = 0.01620 0.00242 0.00090 0.00254 O45 6 0.151788 0.831675 0.032013 11.00000 0.02660 0.02573 = 0.01628 0.00519 -0.00132 0.00310 O23 6 0.861445 0.653917 0.130974 11.00000 0.01351 0.01671 = 0.03535 0.00558 -0.00049 -0.00043 O47 6 0.496740 0.959580 0.397149 11.00000 0.02544 0.02073 = 0.01705 -0.00009 0.00450 0.00374 O3 6 1.029268 0.926419 0.120896 11.00000 0.02291 0.02296 = 0.01810 0.00493 0.00490 -0.00097 O49 6 1.109110 0.459526 0.233486 11.00000 0.02328 0.01889 = 0.01853 0.00073 0.00877 0.00664 O25 6 1.348771 0.889263 0.482704 11.00000 0.01776 0.02859 = 0.02311 0.00075 -0.00144 0.00088 O51 6 0.418954 1.056592 0.042038 11.00000 0.03952 0.01789 = 0.02673 0.01260 0.01848 0.00918 O13 6 1.331797 0.676023 0.471130 11.00000 0.02089 0.03059 = 0.02030 0.00503 0.00080 0.00953 O53 6 0.982697 0.763144 0.493573 11.00000 0.03373 0.02848 = 0.02842 0.00302 0.00881 0.01233 AFIX 7 H53A 2 0.971279 0.817424 0.495141 11.00000 -1.50000 H53B 2 1.038378 0.763751 0.489014 11.00000 -1.50000 AFIX 0 O27 6 1.047185 1.057943 0.484054 11.00000 0.03633 0.02297 = 0.03861 0.00463 0.02546 0.00730 O55 6 0.365100 0.399122 0.004887 11.00000 0.02478 0.02689 = 0.03556 -0.00950 0.01306 0.00126 O7 6 0.298859 0.542564 0.027978 11.00000 0.03415 0.02283 = 0.01963 -0.00453 0.00978 0.00505 O57 6 1.196541 1.127719 0.471791 11.00000 0.03540 0.02590 = 0.02779 -0.00344 0.01237 -0.00550 O29 6 0.132256 0.619440 0.020477 11.00000 0.02526 0.02521 = 0.02372 0.00038 -0.00049 -0.00153 O59 6 0.719229 0.737828 0.128338 11.00000 0.01661 0.02877 = 0.03458 0.00072 0.00892 -0.00087 O15 6 0.815055 0.594094 0.301949 11.00000 0.03109 0.05082 = 0.03146 0.00307 0.00956 -0.00187 AFIX 3 H15A 2 0.852945 0.595854 0.277319 11.00000 -1.50000 H15B 2 0.766335 0.616294 0.280259 11.00000 -1.50000 AFIX 0 O61 6 0.782773 0.721057 0.028588 11.00000 0.03215 0.04242 = 0.02495 0.00031 0.00699 -0.00333 O31 6 0.696894 0.746454 0.287748 11.00000 0.02089 0.04356 = 0.02474 0.00234 0.00886 0.00201 N1 5 0.953824 0.712037 0.978041 11.00000 0.02781 0.03368 = 0.03534 0.00227 -0.00949 0.00845 AFIX 43 H1A 2 1.001109 0.727273 1.013722 11.00000 -1.20000 AFIX 0 N4 5 0.849351 0.629545 0.896299 11.00000 0.03061 0.02835 = 0.03152 -0.00940 0.00308 -0.00160 AFIX 43 H4A 2 0.817245 0.582564 0.870275 11.00000 -1.20000 AFIX 0 N6 5 1.431592 1.213214 0.490295 11.00000 0.03932 0.03318 = 0.02073 0.00163 -0.00404 0.00790 AFIX 43 H6 2 1.470080 1.226253 0.530484 11.00000 -1.20000 AFIX 0 N8 5 1.013626 0.320432 0.311462 11.00000 0.04055 0.01499 = 0.02912 0.00429 0.00719 0.00649 AFIX 43 H8 2 1.020809 0.376988 0.325402 11.00000 -1.20000 AFIX 0 O63 6 0.471017 0.541219 0.043537 11.00000 0.02705 0.03345 = 0.03788 -0.00953 0.01564 -0.00935 N10 5 1.346820 1.135552 0.395910 11.00000 0.03794 0.03331 = 0.02822 -0.00963 0.00841 -0.00284 AFIX 43 H10 2 1.321781 1.090443 0.364984 11.00000 -1.20000 AFIX 0 N5 5 1.017313 0.178361 0.313314 11.00000 0.04857 0.02376 = 0.03012 0.01009 0.01003 0.01185 AFIX 43 H5A 2 1.026879 0.128477 0.328122 11.00000 -1.20000 AFIX 0 N3 5 0.481063 0.186261 0.185449 11.00000 0.04274 0.01803 = 0.04028 0.00123 0.01476 0.00400 AFIX 43 H3A 2 0.477509 0.129891 0.171747 11.00000 -1.20000 AFIX 0 N7 5 0.472816 0.327530 0.182691 11.00000 0.04759 0.02047 = 0.03687 0.00830 0.01235 0.01504 AFIX 43 H7 2 0.462934 0.376966 0.167238 11.00000 -1.20000 AFIX 0 C1 1 0.920243 0.629854 0.950217 11.00000 0.03325 0.02855 = 0.04528 0.00239 0.00437 0.00991 AFIX 43 H1B 2 0.943446 0.579122 0.966449 11.00000 -1.20000 AFIX 0 PART 3 O2 6 0.498776 0.738468 0.010581 -51.00000 0.03292 0.02396 = 0.02592 0.00413 0.00574 0.00442 AFIX 7 H2A 2 0.503168 0.791018 0.031991 -51.00000 -1.50000 H2B 2 0.439935 0.720229 -0.000197 -51.00000 -1.50000 AFIX 0 PART 0 C4 1 1.407564 1.132195 0.454746 11.00000 0.04862 0.02887 = 0.03801 0.00504 0.01468 0.00984 AFIX 43 H4B 2 1.430371 1.080441 0.469311 11.00000 -1.20000 AFIX 0 C6 1 0.833772 0.717365 0.887465 11.00000 0.02351 0.03443 = 0.01802 0.00333 0.00330 0.00032 C8 1 0.901604 0.770947 0.941273 11.00000 0.02125 0.02700 = 0.03133 0.00441 0.00282 0.00072 C10 1 1.384787 1.273705 0.452379 11.00000 0.03135 0.02377 = 0.02025 0.00434 0.00094 0.00330 O65 6 0.776587 0.593374 0.438174 11.00000 0.04299 0.09009 = 0.09280 0.06191 0.04058 0.03739 AFIX 7 H65A 2 0.788346 0.604745 0.482414 11.00000 -1.50000 H65B 2 0.718777 0.607623 0.423493 11.00000 -1.50000 AFIX 0 PART 4 O33 6 0.820794 0.882948 0.277378 31.00000 0.01652 0.04576 = 0.03674 0.02119 0.00674 -0.00088 AFIX 7 H33A 2 0.857582 0.896662 0.253898 31.00000 -1.50000 H33B 2 0.850086 0.847257 0.302125 31.00000 -1.50000 AFIX 0 PART 0 C12 1 0.977623 0.188401 0.246069 11.00000 0.03708 0.02350 = 0.02732 0.00582 0.00773 0.00847 C14 1 0.511341 0.227371 0.253012 11.00000 0.02586 0.02346 = 0.03333 -0.00189 0.00889 -0.00149 C16 1 0.975170 0.279801 0.244978 11.00000 0.02800 0.02340 = 0.03133 0.00542 0.00633 0.00398 C18 1 1.329397 1.223452 0.391513 11.00000 0.02573 0.03801 = 0.01982 0.00234 0.00803 -0.00391 C20 1 0.506412 0.318841 0.250896 11.00000 0.03014 0.02553 = 0.03544 0.00359 0.01025 0.00879 C22 1 0.936136 0.313477 0.185743 11.00000 0.03800 0.02432 = 0.03637 0.01106 0.00837 -0.00309 AFIX 43 H22 2 0.933543 0.374382 0.185238 11.00000 -1.20000 AFIX 0 PART 3 O67 6 0.632693 0.573986 0.162998 -21.00000 0.03377 0.04146 = 0.04545 0.00289 0.01302 0.00623 AFIX 3 H67A 2 0.670603 0.541007 0.149838 -21.00000 -1.50000 H67B 2 0.632913 0.560476 0.201598 -21.00000 -1.50000 AFIX 0 PART 0 C24 1 1.037781 0.257858 0.350487 11.00000 0.05273 0.02843 = 0.02434 0.00599 0.01239 0.01002 AFIX 43 H24 2 1.065148 0.268826 0.397236 11.00000 -1.20000 AFIX 0 C26 1 0.768272 0.753668 0.840204 11.00000 0.03389 0.06447 = 0.02883 0.01785 -0.00447 0.00213 AFIX 43 H26A 2 0.723953 0.718112 0.803850 11.00000 -1.20000 AFIX 0 C28 1 0.901382 0.251865 0.127653 11.00000 0.05812 0.04402 = 0.02946 0.01456 0.00815 0.00316 AFIX 43 H28 2 0.875599 0.271545 0.086531 11.00000 -1.20000 AFIX 0 C30 1 0.905613 0.862903 0.950086 11.00000 0.04091 0.03008 = 0.06170 0.01027 -0.00364 -0.00511 AFIX 43 H30 2 0.951291 0.898583 0.985534 11.00000 -1.20000 AFIX 0 C32 1 0.458576 0.247984 0.145598 11.00000 0.05896 0.02755 = 0.03048 0.00733 0.01414 0.01335 AFIX 43 H32 2 0.436102 0.236666 0.098476 11.00000 -1.20000 AFIX 0 C34 1 1.271627 1.262549 0.341458 11.00000 0.03906 0.06960 = 0.02606 0.01879 -0.00186 -0.00185 AFIX 43 H34 2 1.234389 1.229017 0.300986 11.00000 -1.20000 AFIX 0 C35 1 1.271933 1.353855 0.354508 11.00000 0.04380 0.08197 = 0.05598 0.04925 0.00888 0.01644 AFIX 43 H35 2 1.233664 1.382736 0.322145 11.00000 -1.20000 AFIX 0 C9 1 0.569129 0.254626 0.371426 11.00000 0.04221 0.04965 = 0.03251 0.00761 0.00310 -0.00298 AFIX 43 H9 2 0.590387 0.234499 0.412916 11.00000 -1.20000 AFIX 0 C19 1 0.532595 0.379829 0.310798 11.00000 0.05050 0.02632 = 0.04059 -0.00479 0.00700 0.01343 AFIX 43 H19 2 0.529029 0.440655 0.310471 11.00000 -1.20000 AFIX 0 C5 1 0.771756 0.844808 0.849492 11.00000 0.04690 0.07542 = 0.05835 0.04936 0.00958 0.02021 AFIX 43 H5 2 0.728326 0.871801 0.818794 11.00000 -1.20000 AFIX 0 C21 1 0.543513 0.194635 0.312546 11.00000 0.03216 0.02828 = 0.04059 0.01017 0.00279 -0.00093 AFIX 43 H21 2 0.547854 0.133938 0.313074 11.00000 -1.20000 AFIX 0 C11 1 1.385134 1.365793 0.465812 11.00000 0.04783 0.03209 = 0.04060 0.00356 0.00611 0.00155 AFIX 43 H11 2 1.421638 1.399106 0.506609 11.00000 -1.20000 AFIX 0 C23 1 0.941833 0.126461 0.187459 11.00000 0.08274 0.02220 = 0.03123 0.00368 0.00904 0.01127 AFIX 43 H23 2 0.943456 0.065431 0.187790 11.00000 -1.20000 AFIX 0 C3 1 1.329058 1.404666 0.415941 11.00000 0.05399 0.03341 = 0.06241 0.02437 0.01672 0.01264 AFIX 43 H3 2 1.328379 1.466314 0.422529 11.00000 -1.20000 AFIX 0 C25 1 0.904013 0.160527 0.129152 11.00000 0.08539 0.04051 = 0.03032 0.00008 0.00475 0.00421 AFIX 43 H25 2 0.879012 0.121127 0.088828 11.00000 -1.20000 AFIX 0 O17 6 0.758652 0.950393 0.075209 11.00000 0.12928 0.15966 = 0.06862 0.02689 0.01707 0.11233 AFIX 3 H17A 2 0.731672 0.971563 0.038279 11.00000 -1.50000 H17B 2 0.802932 0.932263 0.059559 11.00000 -1.50000 AFIX 0 C13 1 0.839187 0.898878 0.904176 11.00000 0.05607 0.03406 = 0.08644 0.03716 0.02180 0.01353 AFIX 43 H13 2 0.838472 0.960525 0.909146 11.00000 -1.20000 AFIX 0 C27 1 0.563589 0.346374 0.369738 11.00000 0.05185 0.04807 = 0.02739 -0.00811 0.00441 0.00618 AFIX 43 H27 2 0.581823 0.385629 0.410492 11.00000 -1.20000 AFIX 0 PART 2 O69 6 0.669646 0.935729 0.166517 41.00000 0.03531 0.03583 = 0.03546 0.00565 0.00905 0.00401 AFIX 3 H69A 2 0.682126 0.926069 0.207847 41.00000 -1.50000 H69B 2 0.627486 0.972559 0.163717 41.00000 -1.50000 AFIX 0 PART 0 MN1 3 0.619476 0.831990 0.107789 10.25000 0.01207 0.01918 = 0.02158 0.01492 0.00747 0.00698 O35 6 0.752268 0.467770 0.122419 11.00000 0.09089 0.11578 = 0.08003 -0.00696 0.03812 0.00246 AFIX 3 H35A 2 0.803319 0.497600 0.143629 11.00000 -1.50000 H35B 2 0.746338 0.462810 0.080589 11.00000 -1.50000 AFIX 66 C29 1 0.751447 0.312851 0.252155 11.00000 0.06884 0.23464 = 0.15703 0.09147 0.06698 0.05282 AFIX 43 H29 2 0.739319 0.348644 0.218237 11.00000 -1.20000 AFIX 65 C17 1 0.786307 0.351733 0.319862 11.00000 0.06616 0.20817 = 0.17314 0.07350 0.06340 0.02580 AFIX 43 H17 2 0.797502 0.413541 0.331244 11.00000 -1.20000 AFIX 65 C15 1 0.804433 0.298237 0.370558 11.00000 0.05707 0.15154 = 0.11850 0.01436 0.04730 0.01345 AFIX 43 H15 2 0.827757 0.324252 0.415858 11.00000 -1.20000 AFIX 65 C7 1 0.787700 0.205859 0.353547 11.00000 0.05448 0.15353 = 0.09251 0.00122 0.03923 0.00421 C2 1 0.752840 0.166976 0.285840 11.00000 0.06824 0.17406 = 0.08364 0.01143 0.03911 0.02431 C31 1 0.734713 0.220471 0.235144 11.00000 0.05183 0.24225 = 0.12900 0.06910 0.04796 0.03705 AFIX 43 H31 2 0.711390 0.194455 0.189843 11.00000 -1.20000 AFIX 0 N2 5 0.789405 0.131173 0.392361 11.00000 0.12221 0.14908 = 0.06861 -0.01170 0.02303 -0.02134 AFIX 43 H2 2 0.809903 0.139504 0.435960 11.00000 -1.20000 AFIX 0 N9 5 0.731534 0.074850 0.286126 11.00000 0.12675 0.17071 = 0.07178 -0.01060 0.01665 0.00093 AFIX 43 H9A 2 0.706376 0.036701 0.250059 11.00000 -1.20000 AFIX 0 C33 1 0.758155 0.050948 0.357419 11.00000 0.13727 0.14646 = 0.07508 -0.01269 0.01916 -0.01289 AFIX 43 H33 2 0.753698 -0.004114 0.372071 11.00000 -1.20000 AFIX 0 PART 4 O69A 6 0.673459 0.922952 0.204182 -41.00000 0.02987 0.03039 = 0.02998 0.00478 0.00840 0.00289 AFIX 3 H69C 2 0.720379 0.963502 0.222372 -41.00000 -1.20000 H69D 2 0.619189 0.937582 0.183092 -41.00000 -1.20000 AFIX 0 PART 2 O2A 6 0.545838 0.751073 0.013900 51.00000 0.02835 0.02785 = 0.02815 0.00385 0.00726 0.00406 AFIX 7 H2AA 2 0.537289 0.695933 0.019570 51.00000 -1.50000 H2AB 2 0.581638 0.749373 -0.013121 51.00000 -1.50000 AFIX 0 PART 4 MN6 3 0.617633 0.615521 0.115625 10.05000 0.02047 0.02675 = 0.03019 -0.00205 0.01052 -0.00319 O73 6 0.659473 0.546702 0.204932 21.00000 0.03996 0.05211 = 0.04666 -0.00500 0.00426 0.00389 AFIX 3 H73A 2 0.615833 0.548602 0.224662 21.00000 -1.50000 H73B 2 0.662983 0.492472 0.189082 21.00000 -1.50000 AFIX 0 PART 1 O74 6 0.842167 0.931475 0.311020 -31.00000 0.04311 0.07717 = 0.10308 0.01781 0.02829 0.01486 AFIX 3 H74A 2 0.879167 0.951395 0.289940 -31.00000 -1.50000 H74B 2 0.872727 0.886575 0.324980 -31.00000 -1.50000 AFIX 0 PART 0 H1 2 0.403167 0.774930 0.380887 11.00000 -1.50000 H16 2 0.223278 0.915970 0.172965 11.00000 -1.50000 H18 2 1.262388 0.601978 0.327297 11.00000 -1.50000 H20 2 1.284409 0.931474 0.333498 11.00000 -1.50000 H4 2 1.092045 0.743610 0.125028 11.00000 -1.50000 H26 2 0.213442 0.582199 0.172734 11.00000 -1.50000 HKLF 4 REM 1_a.res in P-1 REM wR2 = 0.0979, GooF = S = 1.069, Restrained GooF = 1.085 for all data REM R1 = 0.0396 for 13400 Fo > 4sig(Fo) and 0.0452 for all 15287 data REM 1330 parameters refined using 286 restraints END WGHT 0.0256 49.8042 REM Highest difference peak 2.226, deepest hole -1.316, 1-sigma level 0.152 Q1 1 0.3619 0.7064 -0.0862 11.00000 0.05 2.23 Q2 1 0.7960 0.7396 0.2028 11.00000 0.05 1.31 Q3 1 0.2976 0.6432 0.0730 11.00000 0.05 1.28 Q4 1 0.7175 0.5588 0.8802 11.00000 0.05 1.17 Q5 1 0.7034 0.2700 0.1552 11.00000 0.05 1.14 Q6 1 0.7376 0.1777 0.2315 11.00000 0.05 1.13 Q7 1 0.3108 0.3769 0.0386 11.00000 0.05 1.11 Q8 1 0.4539 0.4413 0.0209 11.00000 0.05 1.06 Q9 1 0.6817 0.7771 0.4014 11.00000 0.05 1.00 Q10 1 0.7189 0.7268 0.0775 11.00000 0.05 0.97 Q11 1 0.8411 0.0796 0.3986 11.00000 0.05 0.97 Q12 1 0.7494 0.3239 0.2787 11.00000 0.05 0.97 Q13 1 1.2142 1.0471 0.3791 11.00000 0.05 0.96 Q14 1 0.6645 0.8124 0.2159 11.00000 0.05 0.93 Q15 1 0.7121 0.7978 0.2171 11.00000 0.05 0.92 Q16 1 0.6702 0.4087 0.1026 11.00000 0.05 0.87 Q17 1 0.7712 0.2442 0.2992 11.00000 0.05 0.87 Q18 1 0.7017 0.1169 0.1592 11.00000 0.05 0.86 Q19 1 0.8041 0.3845 0.3556 11.00000 0.05 0.86 Q20 1 1.1859 0.6322 0.3580 11.00000 0.05 0.86 Q21 1 0.6948 0.8380 0.2056 11.00000 0.05 0.85 Q22 1 1.1671 0.6114 0.3415 11.00000 0.05 0.84 Q23 1 0.8248 0.7394 0.1545 11.00000 0.05 0.84 Q24 1 0.6781 0.1673 0.1149 11.00000 0.05 0.82 Q25 1 0.8069 0.7185 0.1441 11.00000 0.05 0.78 Q26 1 0.3109 0.8208 0.0867 11.00000 0.05 0.78 Q27 1 0.3323 0.8629 0.1428 11.00000 0.05 0.76 Q28 1 0.5539 0.7264 0.4031 11.00000 0.05 0.76 Q29 1 0.9341 0.7613 0.0863 11.00000 0.05 0.75 Q30 1 0.4859 1.0190 0.2957 11.00000 0.05 0.74 Q31 1 0.7772 0.0037 0.3982 11.00000 0.05 0.72 Q32 1 1.0566 0.4415 0.4950 11.00000 0.05 0.70 Q33 1 0.5012 0.0366 0.3144 11.00000 0.05 0.70 Q34 1 0.7801 0.9617 0.0751 11.00000 0.05 0.69 Q35 1 0.4578 1.0622 0.0151 11.00000 0.05 0.69 Q36 1 0.8791 0.8935 0.3863 11.00000 0.05 0.69 Q37 1 0.9193 0.3793 0.1033 11.00000 0.05 0.69 Q38 1 0.1429 0.5204 -0.0388 11.00000 0.05 0.69 Q39 1 1.4258 1.2525 0.5843 11.00000 0.05 0.69 Q40 1 1.2982 0.9011 0.4643 11.00000 0.05 0.69 Q41 1 1.0985 0.7166 0.2629 11.00000 0.05 0.68 Q42 1 1.0180 0.4672 0.1918 11.00000 0.05 0.68 Q43 1 0.8194 0.2430 0.3597 11.00000 0.05 0.68 Q44 1 1.0071 0.9772 0.4397 11.00000 0.05 0.67 Q45 1 0.9536 0.7756 0.1029 11.00000 0.05 0.67 Q46 1 0.5815 0.9532 0.4004 11.00000 0.05 0.66 Q47 1 0.9971 0.4392 0.1623 11.00000 0.05 0.66 Q48 1 1.0544 0.5043 0.2379 11.00000 0.05 0.66 Q49 1 1.0819 0.9187 0.2412 11.00000 0.05 0.66 Q50 1 1.0397 0.4872 0.2175 11.00000 0.05 0.65 Q51 1 0.8165 0.6420 -0.0210 11.00000 0.05 0.65 Q52 1 0.1652 0.5377 -0.0222 11.00000 0.05 0.63 Q53 1 0.4056 0.5602 0.2412 11.00000 0.05 0.63 Q54 1 1.0000 1.0000 0.5000 10.50000 0.05 0.62 Q55 1 1.3012 0.8237 0.4766 11.00000 0.05 0.62 Q56 1 0.6416 0.1797 0.4567 11.00000 0.05 0.61 Q57 1 1.3078 1.1429 0.4722 11.00000 0.05 0.61 Q58 1 0.7145 0.9061 0.0738 11.00000 0.05 0.61 Q59 1 0.3696 0.4385 0.0567 11.00000 0.05 0.60 Q60 1 1.0404 0.4272 0.4845 11.00000 0.05 0.60 Q61 1 0.8219 0.2729 0.3802 11.00000 0.05 0.60 Q62 1 0.7882 0.2131 0.3401 11.00000 0.05 0.60 Q63 1 0.9665 0.4159 0.1392 11.00000 0.05 0.59 Q64 1 0.8511 0.3193 0.0447 11.00000 0.05 0.59 Q65 1 0.4694 1.0008 0.2785 11.00000 0.05 0.59 Q66 1 1.1372 0.9888 0.2589 11.00000 0.05 0.59 Q67 1 0.4252 0.5793 0.2529 11.00000 0.05 0.59 Q68 1 0.9323 0.5402 0.1084 11.00000 0.05 0.58 Q69 1 1.1027 0.9347 0.2552 11.00000 0.05 0.58 Q70 1 1.3334 0.9455 0.5055 11.00000 0.05 0.57 Q71 1 0.9355 0.3970 0.1212 11.00000 0.05 0.57 Q72 1 1.3535 0.9649 0.5275 11.00000 0.05 0.56 Q73 1 0.7271 0.6745 0.0080 11.00000 0.05 0.56 Q74 1 0.7931 0.6231 -0.0315 11.00000 0.05 0.56 Q75 1 1.3707 0.9779 0.5420 11.00000 0.05 0.56 Q76 1 0.2017 0.6035 0.0360 11.00000 0.05 0.56 Q77 1 0.8241 0.3218 0.3990 11.00000 0.05 0.55 Q78 1 0.7792 0.8573 0.2194 11.00000 0.05 0.55 Q79 1 0.4074 0.7782 0.2342 11.00000 0.05 0.55 Q80 1 0.7509 0.0641 0.3417 11.00000 0.05 0.54 Q81 1 0.5696 0.1002 0.3803 11.00000 0.05 0.54 Q82 1 1.1484 0.7649 0.3211 11.00000 0.05 0.54 Q83 1 1.0463 0.6191 0.1602 11.00000 0.05 0.54 Q84 1 0.5015 0.6852 0.3580 11.00000 0.05 0.53 Q85 1 0.8933 0.5040 0.0585 11.00000 0.05 0.53 Q86 1 0.2162 0.7678 0.0382 11.00000 0.05 0.53 Q87 1 0.7381 0.5994 0.9199 11.00000 0.05 0.52 Q88 1 1.1253 1.1120 0.4832 11.00000 0.05 0.52 Q89 1 1.2160 1.1462 0.5225 11.00000 0.05 0.52 Q90 1 1.3743 1.1814 0.5185 11.00000 0.05 0.51 Q91 1 0.8075 0.8420 0.2340 11.00000 0.05 0.51 Q92 1 0.6972 0.7827 0.4657 11.00000 0.05 0.51 Q93 1 0.4384 0.7940 0.2605 11.00000 0.05 0.51 Q94 1 0.6181 0.1652 0.4352 11.00000 0.05 0.50 Q95 1 0.8068 0.6477 0.4761 11.00000 0.05 0.49 Q96 1 0.3333 0.8405 0.3296 11.00000 0.05 0.49 Q97 1 1.1626 0.7712 0.3363 11.00000 0.05 0.48 Q98 1 1.3155 0.9212 0.4832 11.00000 0.05 0.48 Q99 1 0.3403 0.7228 0.1612 11.00000 0.05 0.47 ; _shelx_res_checksum 31957 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Mo1 Mo 0.47212(3) 0.64469(3) 0.32093(3) 0.01111(11) Uani 1 1 d . . . . . Mo4 Mo 0.40381(3) 0.95042(3) 0.22837(3) 0.01083(11) Uani 1 1 d . . . . . Mo6 Mo 1.22613(3) 0.68948(3) 0.42085(3) 0.01226(11) Uani 1 1 d . . . . . Mo8 Mo 0.25929(4) 0.81788(3) 0.07964(3) 0.01343(11) Uani 1 1 d . . . . . Mo10 Mo 1.01810(3) 0.86076(3) 0.17800(3) 0.01137(11) Uani 1 1 d . . . . . Mo12 Mo 0.99769(3) 0.62703(3) 0.16736(3) 0.01209(11) Uani 1 1 d . . . . . Mo3 Mo 1.11940(3) 0.95804(3) 0.28999(3) 0.01188(11) Uani 1 1 d . . . . . Mo7 Mo 1.08602(4) 0.55676(3) 0.27092(3) 0.01167(11) Uani 1 1 d . . . . . Mo2 Mo 1.24012(4) 0.86225(3) 0.42910(3) 0.01292(11) Uani 1 1 d . . . . . Mo9 Mo 0.49425(3) 0.88043(3) 0.33181(3) 0.01121(11) Uani 1 1 d . . . . . Mo5 Mo 0.24259(4) 0.64534(3) 0.07135(3) 0.01416(12) Uani 1 1 d . . . . . Mo11 Mo 0.36882(3) 0.54864(3) 0.20925(3) 0.01205(11) Uani 1 1 d . . . . . Mn5 Mn 1.24565(6) 0.75427(6) 0.25144(4) 0.01171(18) Uani 1 1 d . . . . . Mn4 Mn 0.88012(7) 0.68065(7) 0.40174(5) 0.0196(2) Uani 1 1 d . . . . . Mn2 Mn 0.58173(9) 0.65300(9) 0.07988(7) 0.0163(3) Uani 0.7 1 d D U P A 3 P1 P 0.46046(10) 0.74490(10) 0.17974(7) 0.0105(3) Uani 1 1 d . . . . . P4 P 1.02575(10) 0.76243(10) 0.31999(8) 0.0111(3) Uani 1 1 d . . . . . P6 P 1.05621(11) 0.53578(10) 0.42204(8) 0.0151(3) Uani 1 1 d . . . . . Mn3 Mn 0.68777(11) 0.81330(11) 0.21002(8) 0.0090(3) Uani 0.5 1 d . U P A . P8 P 0.67860(11) 0.76438(11) 0.35770(9) 0.0175(3) Uani 1 1 d . . . . . P2 P 1.12521(12) 1.04117(11) 0.44996(8) 0.0174(3) Uani 1 1 d . . . . . P5 P 0.42959(12) 0.96860(11) 0.07461(8) 0.0166(3) Uani 1 1 d . . . . . P3 P 0.81052(11) 0.73356(11) 0.10918(10) 0.0207(4) Uani 1 1 d . . . . . P7 P 0.38078(12) 0.48710(12) 0.05066(9) 0.0208(4) Uani 1 1 d . . . . . O1 O 0.4577(3) 0.7682(3) 0.3765(2) 0.0128(8) Uani 1 1 d D . . . . O4 O 1.0343(3) 0.7384(3) 0.1241(2) 0.0138(8) Uani 1 1 d D . . . . O6 O 0.3581(3) 0.8656(3) 0.2799(2) 0.0116(8) Uani 1 1 d . . . . . O8 O 1.2632(3) 0.7684(3) 0.3613(2) 0.0133(8) Uani 1 1 d . . . . . O10 O 0.3381(3) 0.6467(3) 0.2691(2) 0.0126(8) Uani 1 1 d . . . . . O12 O 1.1328(3) 0.6430(3) 0.2212(2) 0.0124(8) Uani 1 1 d . . . . . O14 O 0.2261(3) 0.7396(3) 0.1412(2) 0.0127(8) Uani 1 1 d . . . . . O16 O 0.2705(3) 0.9239(3) 0.1575(2) 0.0152(9) Uani 1 1 d D . . . . O18 O 1.2186(3) 0.5837(3) 0.3435(2) 0.0156(9) Uani 1 1 d D . . . . O20 O 1.2520(3) 0.9498(3) 0.3597(2) 0.0154(9) Uani 1 1 d D . . . . O22 O 0.9979(3) 0.7528(3) 0.2416(2) 0.0139(9) Uani 1 1 d . . . . . O24 O 1.1513(3) 0.8599(3) 0.2310(2) 0.0121(8) Uani 1 1 d . . . . . O26 O 0.2348(3) 0.5577(3) 0.1415(2) 0.0143(9) Uani 1 1 d D . . . . O28 O 1.0963(3) 0.8483(3) 0.3478(2) 0.0125(8) Uani 1 1 d . . . . . O30 O 1.0809(3) 0.6827(3) 0.3410(2) 0.0129(8) Uani 1 1 d . . . . . O32 O 0.9835(3) 0.9376(3) 0.2480(2) 0.0161(9) Uani 1 1 d . . . . . O34 O 0.6139(3) 0.6839(3) 0.3656(2) 0.0179(9) Uani 1 1 d . . . . . O36 O 0.4879(3) 0.7542(3) 0.2581(2) 0.0118(8) Uani 1 1 d . . . . . O38 O 0.9402(3) 0.7656(3) 0.3461(2) 0.0195(9) Uani 1 1 d . . . . . O40 O 0.4056(3) 0.8236(3) 0.1581(2) 0.0137(8) Uani 1 1 d . . . . . O42 O 0.5050(3) 0.5698(3) 0.2491(2) 0.0167(9) Uani 1 1 d . . . . . O44 O 0.5374(3) 0.9393(3) 0.2669(2) 0.0166(9) Uani 1 1 d . . . . . O46 O 0.5491(3) 0.7441(3) 0.1562(2) 0.0184(9) Uani 1 1 d . . . . . O48 O 0.3975(3) 0.4755(3) 0.1258(2) 0.0210(10) Uani 1 1 d . . . . . O50 O 1.0428(3) 0.5042(3) 0.3464(2) 0.0175(9) Uani 1 1 d . . . . . O52 O 0.6306(3) 0.8503(3) 0.3659(2) 0.0202(10) Uani 1 1 d . . . . . O54 O 0.3059(3) 0.7252(3) 0.0278(2) 0.0215(10) Uani 1 1 d . . . . . O56 O 0.3926(3) 0.6582(3) 0.1498(2) 0.0142(9) Uani 1 1 d . . . . . O58 O 0.8748(3) 0.8213(3) 0.1334(2) 0.0194(9) Uani 1 1 d . . . . . O60 O 1.0878(3) 1.0316(3) 0.3722(2) 0.0201(10) Uani 1 1 d . . . . . O62 O 0.3341(3) 0.4569(3) 0.2371(2) 0.0218(10) Uani 1 1 d . . . . . O64 O 1.1744(3) 0.7808(3) 0.4716(2) 0.0181(9) Uani 1 1 d . . . . . O66 O 0.4610(3) 0.5785(3) 0.3776(2) 0.0216(10) Uani 1 1 d . . . . . O68 O 0.3372(3) 0.9081(3) 0.0443(2) 0.0217(10) Uani 1 1 d . . . . . O70 O 0.9523(3) 0.5653(3) 0.2306(2) 0.0166(9) Uani 1 1 d . . . . . O71 O 0.4450(3) 1.0018(3) 0.1506(2) 0.0176(9) Uani 1 1 d . . . . . O9 O 0.5135(3) 0.9262(3) 0.0612(2) 0.0228(10) Uani 1 1 d . . . . . O37 O 0.7738(3) 0.7727(3) 0.4112(2) 0.0240(10) Uani 1 1 d . . . . . O19 O 0.3832(3) 1.0482(3) 0.2662(2) 0.0187(9) Uani 1 1 d . . . . . O39 O 0.9711(3) 0.5766(3) 0.4355(2) 0.0230(10) Uani 1 1 d . . . . . O5 O 1.1750(3) 0.9610(3) 0.4721(2) 0.0229(10) Uani 1 1 d . . . . . O41 O 1.0673(3) 0.4463(3) 0.4528(2) 0.0235(10) Uani 1 1 d . . . . . O21 O 1.1566(3) 1.0489(3) 0.2623(2) 0.0220(10) Uani 1 1 d . . . . . O43 O 1.1475(3) 0.5976(3) 0.4543(2) 0.0220(10) Uani 1 1 d . . . . . O11 O 0.9985(3) 0.5480(3) 0.1031(2) 0.0218(10) Uani 1 1 d . . . . . O45 O 0.1518(3) 0.8317(3) 0.0320(2) 0.0241(10) Uani 1 1 d . . . . . O23 O 0.8614(3) 0.6539(3) 0.1310(2) 0.0233(10) Uani 1 1 d . . . . . O47 O 0.4967(3) 0.9596(3) 0.3971(2) 0.0216(10) Uani 1 1 d . . . . . O3 O 1.0293(3) 0.9264(3) 0.1209(2) 0.0215(10) Uani 1 1 d . . . . . O49 O 1.1091(3) 0.4595(3) 0.2335(2) 0.0197(9) Uani 1 1 d . . . . . O25 O 1.3488(3) 0.8893(3) 0.4827(2) 0.0250(10) Uani 1 1 d . . . . . O51 O 0.4190(4) 1.0566(3) 0.0420(2) 0.0251(11) Uani 1 1 d . . . . . O13 O 1.3318(3) 0.6760(3) 0.4711(2) 0.0245(10) Uani 1 1 d . . . . . O53 O 0.9827(4) 0.7631(3) 0.4936(2) 0.0299(11) Uani 1 1 d . . . . . H53A H 0.971279 0.817424 0.495141 0.045 Uiso 1 1 d R U . . . H53B H 1.038378 0.763751 0.489014 0.045 Uiso 1 1 d R U . . . O27 O 1.0472(4) 1.0579(3) 0.4841(3) 0.0295(11) Uani 1 1 d . . . . . O55 O 0.3651(3) 0.3991(3) 0.0049(3) 0.0296(11) Uani 1 1 d . . . . . O7 O 0.2989(3) 0.5426(3) 0.0280(2) 0.0257(11) Uani 1 1 d . . . . . O57 O 1.1965(4) 1.1277(3) 0.4718(3) 0.0301(11) Uani 1 1 d . . . . . O29 O 0.1323(3) 0.6194(3) 0.0205(2) 0.0267(11) Uani 1 1 d . . . . . O59 O 0.7192(3) 0.7378(3) 0.1283(3) 0.0269(9) Uani 1 1 d . U . . . O15 O 0.8151(4) 0.5941(4) 0.3019(3) 0.0383(13) Uani 1 1 d . . . . . H15A H 0.852945 0.595854 0.277319 0.057 Uiso 1 1 d R U . . . H15B H 0.766335 0.616294 0.280259 0.057 Uiso 1 1 d R U . . . O61 O 0.7828(4) 0.7211(4) 0.0286(3) 0.0342(12) Uani 1 1 d . . . . . O31 O 0.6969(3) 0.7465(3) 0.2877(2) 0.0296(11) Uani 1 1 d . U . . . N1 N 0.9538(4) 0.7120(4) 0.9780(3) 0.0360(16) Uani 1 1 d . . . . . H1A H 1.001109 0.727273 1.013722 0.043 Uiso 1 1 calc R U . . . N4 N 0.8494(4) 0.6295(4) 0.8963(3) 0.0328(15) Uani 1 1 d . . . . . H4A H 0.817245 0.582564 0.870275 0.039 Uiso 1 1 calc R U . . . N6 N 1.4316(5) 1.2132(4) 0.4903(3) 0.0336(15) Uani 1 1 d . . . . . H6 H 1.470080 1.226253 0.530484 0.040 Uiso 1 1 calc R U . . . N8 N 1.0136(4) 0.3204(4) 0.3115(3) 0.0285(14) Uani 1 1 d . . . . . H8 H 1.020809 0.376988 0.325402 0.034 Uiso 1 1 calc R U . . . O63 O 0.4710(4) 0.5412(3) 0.0435(3) 0.0335(11) Uani 1 1 d . U . . . N10 N 1.3468(5) 1.1356(4) 0.3959(3) 0.0350(15) Uani 1 1 d . . . . . H10 H 1.321781 1.090443 0.364984 0.042 Uiso 1 1 calc R U . . . N5 N 1.0173(5) 0.1784(4) 0.3133(3) 0.0334(15) Uani 1 1 d . . . . . H5A H 1.026879 0.128477 0.328122 0.040 Uiso 1 1 calc R U . . . N3 N 0.4811(5) 0.1863(4) 0.1854(3) 0.0334(15) Uani 1 1 d . . . . . H3A H 0.477509 0.129891 0.171747 0.040 Uiso 1 1 calc R U . . . N7 N 0.4728(5) 0.3275(4) 0.1827(3) 0.0340(15) Uani 1 1 d . . . . . H7 H 0.462934 0.376966 0.167238 0.041 Uiso 1 1 calc R U . . . C1 C 0.9202(6) 0.6299(5) 0.9502(4) 0.0370(19) Uani 1 1 d . . . . . H1B H 0.943446 0.579122 0.966449 0.044 Uiso 1 1 calc R U . . . O2 O 0.4988(10) 0.7385(6) 0.0106(4) 0.028(2) Uani 0.66(2) 1 d . U P A 3 H2A H 0.503168 0.791018 0.031991 0.042 Uiso 0.66(2) 1 d R U P A 3 H2B H 0.439935 0.720229 -0.000197 0.042 Uiso 0.66(2) 1 d R U P A 3 C4 C 1.4076(6) 1.1322(5) 0.4547(4) 0.0378(19) Uani 1 1 d . . . . . H4B H 1.430371 1.080441 0.469311 0.045 Uiso 1 1 calc R U . . . C6 C 0.8338(5) 0.7174(5) 0.8875(3) 0.0260(15) Uani 1 1 d . . . . . C8 C 0.9016(5) 0.7709(5) 0.9413(4) 0.0275(16) Uani 1 1 d . . . . . C10 C 1.3848(5) 1.2737(5) 0.4524(3) 0.0263(15) Uani 1 1 d . . . . . O65 O 0.7766(5) 0.5934(5) 0.4382(4) 0.065(2) Uani 1 1 d . . . . . H65A H 0.788346 0.604745 0.482414 0.098 Uiso 1 1 d R U . . . H65B H 0.718777 0.607623 0.423493 0.098 Uiso 1 1 d R U . . . O33 O 0.8208(5) 0.8829(8) 0.2774(5) 0.032(3) Uani 0.68(3) 1 d . U P A 4 H33A H 0.857582 0.896662 0.253898 0.048 Uiso 0.68(3) 1 d R U P A 4 H33B H 0.850086 0.847257 0.302125 0.048 Uiso 0.68(3) 1 d R U P A 4 C12 C 0.9776(5) 0.1884(5) 0.2461(4) 0.0291(16) Uani 1 1 d . . . . . C14 C 0.5113(5) 0.2274(5) 0.2530(4) 0.0282(16) Uani 1 1 d . . . . . C16 C 0.9752(5) 0.2798(5) 0.2450(4) 0.0278(16) Uani 1 1 d . . . . . C18 C 1.3294(5) 1.2235(5) 0.3915(4) 0.0281(16) Uani 1 1 d . . . . . C20 C 0.5064(5) 0.3188(5) 0.2509(4) 0.0300(16) Uani 1 1 d . . . . . C22 C 0.9361(5) 0.3135(5) 0.1857(4) 0.0330(17) Uani 1 1 d . . . . . H22 H 0.933543 0.374382 0.185238 0.040 Uiso 1 1 calc R U . . . O67 O 0.6327(5) 0.5740(5) 0.1630(4) 0.0401(18) Uani 0.776(13) 1 d . U P A 3 H67A H 0.670603 0.541007 0.149838 0.060 Uiso 0.776(13) 1 d DR U P A 3 H67B H 0.632913 0.560476 0.201598 0.060 Uiso 0.776(13) 1 d DR U P A 3 C24 C 1.0378(6) 0.2579(5) 0.3505(4) 0.0344(18) Uani 1 1 d . . . . . H24 H 1.065148 0.268826 0.397236 0.041 Uiso 1 1 calc R U . . . C26 C 0.7683(6) 0.7537(7) 0.8402(4) 0.044(2) Uani 1 1 d . . . . . H26A H 0.723953 0.718112 0.803850 0.053 Uiso 1 1 calc R U . . . C28 C 0.9014(7) 0.2519(6) 0.1277(4) 0.044(2) Uani 1 1 d . . . . . H28 H 0.875599 0.271545 0.086531 0.053 Uiso 1 1 calc R U . . . C30 C 0.9056(6) 0.8629(6) 0.9501(5) 0.048(2) Uani 1 1 d . . . . . H30 H 0.951291 0.898583 0.985534 0.058 Uiso 1 1 calc R U . . . C32 C 0.4586(6) 0.2480(5) 0.1456(4) 0.0380(19) Uani 1 1 d . . . . . H32 H 0.436102 0.236666 0.098476 0.046 Uiso 1 1 calc R U . . . C34 C 1.2716(6) 1.2625(7) 0.3415(4) 0.046(2) Uani 1 1 d . . . . . H34 H 1.234389 1.229017 0.300986 0.056 Uiso 1 1 calc R U . . . C35 C 1.2719(7) 1.3539(8) 0.3545(5) 0.058(3) Uani 1 1 d . . . . . H35 H 1.233664 1.382736 0.322145 0.069 Uiso 1 1 calc R U . . . C9 C 0.5691(6) 0.2546(6) 0.3714(4) 0.043(2) Uani 1 1 d . . . . . H9 H 0.590387 0.234499 0.412916 0.052 Uiso 1 1 calc R U . . . C19 C 0.5326(6) 0.3798(5) 0.3108(4) 0.041(2) Uani 1 1 d . . . . . H19 H 0.529029 0.440655 0.310471 0.049 Uiso 1 1 calc R U . . . C5 C 0.7718(7) 0.8448(7) 0.8495(5) 0.057(3) Uani 1 1 d . . . . . H5 H 0.728326 0.871801 0.818794 0.068 Uiso 1 1 calc R U . . . C21 C 0.5435(5) 0.1946(5) 0.3125(4) 0.0349(18) Uani 1 1 d . . . . . H21 H 0.547854 0.133938 0.313074 0.042 Uiso 1 1 calc R U . . . C11 C 1.3851(6) 1.3658(5) 0.4658(5) 0.042(2) Uani 1 1 d . . . . . H11 H 1.421638 1.399106 0.506609 0.050 Uiso 1 1 calc R U . . . C23 C 0.9418(7) 0.1265(5) 0.1875(4) 0.047(2) Uani 1 1 d . . . . . H23 H 0.943456 0.065431 0.187790 0.056 Uiso 1 1 calc R U . . . C3 C 1.3291(7) 1.4047(6) 0.4159(5) 0.048(2) Uani 1 1 d . . . . . H3 H 1.328379 1.466314 0.422529 0.058 Uiso 1 1 calc R U . . . C25 C 0.9040(8) 0.1605(6) 0.1292(5) 0.055(3) Uani 1 1 d . . . . . H25 H 0.879012 0.121127 0.088828 0.066 Uiso 1 1 calc R U . . . O17 O 0.7587(7) 0.9504(7) 0.0752(4) 0.116(4) Uani 1 1 d . . . . . H17A H 0.731672 0.971563 0.038279 0.174 Uiso 1 1 d R U . . . H17B H 0.802932 0.932263 0.059559 0.174 Uiso 1 1 d R U . . . C13 C 0.8392(7) 0.8989(6) 0.9042(6) 0.056(3) Uani 1 1 d . . . . . H13 H 0.838472 0.960525 0.909146 0.067 Uiso 1 1 calc R U . . . C27 C 0.5636(6) 0.3464(6) 0.3697(4) 0.045(2) Uani 1 1 d . . . . . H27 H 0.581823 0.385629 0.410492 0.054 Uiso 1 1 calc R U . . . O69 O 0.6696(6) 0.9357(5) 0.1665(5) 0.036(2) Uani 0.679(15) 1 d . U P A 2 H69A H 0.682126 0.926069 0.207847 0.054 Uiso 0.679(15) 1 d R U P A 2 H69B H 0.627486 0.972559 0.163717 0.054 Uiso 0.679(15) 1 d R U P A 2 Mn1 Mn 0.6195(3) 0.8320(2) 0.1078(2) 0.0157(7) Uani 0.25 1 d . U P A . O35 O 0.7523(7) 0.4678(6) 0.1224(5) 0.095(3) Uani 1 1 d . . . . . H35A H 0.803319 0.497600 0.143629 0.143 Uiso 1 1 d R U . . . H35B H 0.746338 0.462810 0.080589 0.143 Uiso 1 1 d R U . . . C29 C 0.7514(7) 0.3129(10) 0.2522(6) 0.139(5) Uani 1 1 d G . . . . H29 H 0.739319 0.348644 0.218237 0.167 Uiso 1 1 calc R U . . . C17 C 0.7863(7) 0.3517(6) 0.3199(8) 0.139(4) Uani 1 1 d G . . . . H17 H 0.797502 0.413541 0.331244 0.166 Uiso 1 1 calc R U . . . C15 C 0.8044(6) 0.2982(8) 0.3706(5) 0.105(3) Uani 1 1 d G . . . . H15 H 0.827757 0.324252 0.415858 0.126 Uiso 1 1 calc R U . . . C7 C 0.7877(6) 0.2059(8) 0.3535(5) 0.098(3) Uani 1 1 d G . . . . C2 C 0.7528(7) 0.1670(7) 0.2858(6) 0.105(3) Uani 1 1 d G . . . . C31 C 0.7347(6) 0.2205(10) 0.2351(4) 0.132(4) Uani 1 1 d G . . . . H31 H 0.711390 0.194455 0.189843 0.158 Uiso 1 1 calc R U . . . N2 N 0.7894(10) 0.1312(10) 0.3924(6) 0.118(4) Uani 1 1 d . . . . . H2 H 0.809903 0.139504 0.435960 0.142 Uiso 1 1 calc R U . . . N9 N 0.7315(10) 0.0748(11) 0.2861(7) 0.129(4) Uani 1 1 d . . . . . H9A H 0.706376 0.036701 0.250059 0.155 Uiso 1 1 calc R U . . . C33 C 0.7582(13) 0.0509(14) 0.3574(8) 0.126(5) Uani 1 1 d . . . . . H33 H 0.753698 -0.004114 0.372071 0.151 Uiso 1 1 calc R U . . . O69A O 0.6735(12) 0.9230(11) 0.2042(9) 0.030(3) Uani 0.321(15) 1 d . U P A 4 H69C H 0.720379 0.963502 0.222372 0.036 Uiso 0.321(15) 1 d R U P A 4 H69D H 0.619189 0.937582 0.183092 0.036 Uiso 0.321(15) 1 d R U P A 4 O2A O 0.5458(19) 0.7511(12) 0.0139(9) 0.028(4) Uani 0.34(2) 1 d . U P A 2 H2AA H 0.537289 0.695933 0.019570 0.042 Uiso 0.34(2) 1 d R U P A 2 H2AB H 0.581638 0.749373 -0.013121 0.042 Uiso 0.34(2) 1 d R U P A 2 Mn6 Mn 0.6176(15) 0.6155(15) 0.1156(12) 0.0260(17) Uani 0.05 1 d . U P A 4 O73 O 0.659(2) 0.547(2) 0.2049(16) 0.049(4) Uani 0.224(13) 1 d . U P A 4 H73A H 0.615833 0.548602 0.224662 0.074 Uiso 0.224(13) 1 d R U P A 4 H73B H 0.662983 0.492472 0.189082 0.074 Uiso 0.224(13) 1 d R U P A 4 O74 O 0.8422(19) 0.931(2) 0.311(2) 0.072(10) Uani 0.32(3) 1 d . U P A 1 H74A H 0.879167 0.951395 0.289940 0.108 Uiso 0.32(3) 1 d R U P A 1 H74B H 0.872727 0.886575 0.324980 0.108 Uiso 0.32(3) 1 d R U P A 1 H1 H 0.403(4) 0.775(9) 0.381(7) 0.108 Uiso 1 1 d D U . . . H16 H 0.223(6) 0.916(9) 0.173(6) 0.108 Uiso 1 1 d D U . . . H18 H 1.262(7) 0.602(8) 0.327(6) 0.108 Uiso 1 1 d D U . . . H20 H 1.284(8) 0.931(8) 0.333(5) 0.108 Uiso 1 1 d D U . . . H4 H 1.092(3) 0.744(9) 0.125(7) 0.108 Uiso 1 1 d D U . . . H26 H 0.213(9) 0.582(8) 0.173(5) 0.108 Uiso 1 1 d 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 Mo1 0.0092(2) 0.0115(2) 0.0126(3) 0.00207(19) 0.00244(19) 0.00288(18) Mo4 0.0120(2) 0.0098(2) 0.0111(2) 0.00217(19) 0.00365(19) 0.00133(19) Mo6 0.0126(2) 0.0145(3) 0.0106(3) 0.0035(2) 0.0034(2) 0.00407(19) Mo8 0.0159(3) 0.0144(3) 0.0098(3) 0.0023(2) 0.0034(2) 0.0004(2) Mo10 0.0099(2) 0.0111(2) 0.0126(3) 0.00220(19) 0.00213(19) 0.00124(18) Mo12 0.0107(2) 0.0119(2) 0.0131(3) 0.0025(2) 0.0022(2) 0.00010(19) Mo3 0.0120(2) 0.0098(2) 0.0136(3) 0.0015(2) 0.0030(2) 0.00253(19) Mo7 0.0133(2) 0.0111(2) 0.0121(3) 0.00317(19) 0.0052(2) 0.00180(19) Mo2 0.0139(3) 0.0136(3) 0.0110(3) 0.0008(2) 0.0029(2) 0.00428(19) Mo9 0.0100(2) 0.0111(2) 0.0115(3) 0.00088(19) 0.00158(19) 0.00183(18) Mo5 0.0167(3) 0.0136(3) 0.0113(3) -0.0003(2) 0.0037(2) 0.0004(2) Mo11 0.0119(2) 0.0104(2) 0.0141(3) -0.0001(2) 0.0048(2) 0.00236(19) Mn5 0.0113(4) 0.0122(4) 0.0114(4) 0.0020(3) 0.0025(3) 0.0022(3) Mn4 0.0171(5) 0.0224(5) 0.0235(5) 0.0101(4) 0.0086(4) 0.0072(4) Mn2 0.0135(6) 0.0166(7) 0.0191(7) -0.0034(6) 0.0084(5) 0.0002(5) P1 0.0096(7) 0.0108(7) 0.0111(7) 0.0000(6) 0.0037(6) 0.0013(6) P4 0.0098(7) 0.0114(7) 0.0128(8) 0.0030(6) 0.0036(6) 0.0025(6) P6 0.0187(8) 0.0158(8) 0.0158(8) 0.0075(6) 0.0099(6) 0.0058(6) Mn3 0.0037(7) 0.0152(9) 0.0061(8) -0.0012(7) 0.0003(6) -0.0021(6) P8 0.0094(7) 0.0203(8) 0.0217(9) 0.0031(7) 0.0021(6) 0.0025(6) P2 0.0234(8) 0.0161(8) 0.0169(8) 0.0026(6) 0.0114(7) 0.0071(7) P5 0.0223(8) 0.0147(8) 0.0166(8) 0.0057(6) 0.0105(7) 0.0020(6) P3 0.0094(7) 0.0174(8) 0.0348(10) 0.0026(7) 0.0062(7) 0.0013(6) P7 0.0150(8) 0.0277(9) 0.0188(9) -0.0074(7) 0.0086(7) 0.0015(7) O1 0.014(2) 0.014(2) 0.012(2) 0.0038(16) 0.0055(17) 0.0051(17) O4 0.014(2) 0.015(2) 0.013(2) 0.0025(17) 0.0036(17) 0.0017(17) O6 0.011(2) 0.011(2) 0.014(2) 0.0038(16) 0.0047(16) 0.0017(15) O8 0.015(2) 0.013(2) 0.013(2) 0.0033(17) 0.0046(17) 0.0060(16) O10 0.0091(19) 0.016(2) 0.013(2) 0.0017(17) 0.0037(16) 0.0036(16) O12 0.012(2) 0.013(2) 0.014(2) 0.0059(16) 0.0050(17) 0.0019(16) O14 0.015(2) 0.013(2) 0.012(2) 0.0031(16) 0.0051(17) 0.0035(16) O16 0.016(2) 0.015(2) 0.014(2) 0.0010(17) 0.0050(17) 0.0019(17) O18 0.017(2) 0.014(2) 0.017(2) 0.0025(17) 0.0053(18) 0.0053(17) O20 0.014(2) 0.017(2) 0.015(2) -0.0001(17) 0.0046(17) 0.0019(17) O22 0.015(2) 0.013(2) 0.014(2) 0.0019(17) 0.0044(17) 0.0016(16) O24 0.0084(19) 0.014(2) 0.013(2) 0.0008(16) 0.0016(16) 0.0031(15) O26 0.013(2) 0.015(2) 0.014(2) -0.0009(17) 0.0033(17) 0.0010(16) O28 0.015(2) 0.010(2) 0.012(2) 0.0025(16) 0.0027(16) 0.0025(16) O30 0.014(2) 0.011(2) 0.012(2) 0.0023(16) 0.0019(16) 0.0018(16) O32 0.015(2) 0.016(2) 0.018(2) 0.0027(18) 0.0051(18) 0.0042(17) O34 0.011(2) 0.018(2) 0.025(2) 0.0046(18) 0.0025(18) 0.0042(17) O36 0.013(2) 0.011(2) 0.012(2) -0.0005(16) 0.0045(16) 0.0034(16) O38 0.015(2) 0.023(2) 0.027(3) 0.0090(19) 0.0136(19) 0.0071(18) O40 0.016(2) 0.013(2) 0.012(2) 0.0024(17) 0.0043(17) 0.0016(16) O42 0.014(2) 0.014(2) 0.023(2) -0.0003(18) 0.0068(18) 0.0060(17) O44 0.015(2) 0.019(2) 0.017(2) 0.0049(18) 0.0063(18) 0.0009(17) O46 0.014(2) 0.021(2) 0.022(2) -0.0017(19) 0.0102(18) 0.0022(17) O48 0.027(2) 0.014(2) 0.024(2) -0.0027(18) 0.010(2) 0.0068(18) O50 0.023(2) 0.017(2) 0.016(2) 0.0056(18) 0.0104(18) 0.0021(18) O52 0.011(2) 0.018(2) 0.027(3) 0.0002(19) -0.0013(18) 0.0026(17) O54 0.028(2) 0.020(2) 0.018(2) 0.0004(19) 0.009(2) -0.0004(19) O56 0.015(2) 0.012(2) 0.014(2) -0.0007(17) 0.0034(17) -0.0004(16) O58 0.011(2) 0.015(2) 0.028(3) 0.0022(19) 0.0009(18) 0.0021(17) O60 0.027(2) 0.016(2) 0.018(2) 0.0029(18) 0.0044(19) 0.0101(18) O62 0.023(2) 0.016(2) 0.027(3) 0.0063(19) 0.007(2) 0.0018(18) O64 0.019(2) 0.021(2) 0.016(2) 0.0041(18) 0.0075(18) 0.0043(18) O66 0.022(2) 0.022(2) 0.021(2) 0.0066(19) 0.0050(19) 0.0012(19) O68 0.025(2) 0.025(2) 0.016(2) 0.0048(19) 0.0085(19) -0.0031(19) O70 0.016(2) 0.018(2) 0.018(2) 0.0055(18) 0.0077(18) 0.0014(17) O71 0.022(2) 0.015(2) 0.018(2) 0.0037(18) 0.0106(19) -0.0032(17) O9 0.026(2) 0.023(2) 0.026(3) 0.007(2) 0.016(2) 0.0081(19) O37 0.010(2) 0.028(3) 0.029(3) -0.002(2) -0.0017(19) 0.0043(18) O19 0.024(2) 0.014(2) 0.018(2) 0.0014(18) 0.0053(19) 0.0037(18) O39 0.026(2) 0.027(3) 0.025(3) 0.011(2) 0.017(2) 0.011(2) O5 0.030(3) 0.024(2) 0.015(2) 0.0005(19) 0.0045(19) 0.012(2) O41 0.033(3) 0.021(2) 0.027(3) 0.015(2) 0.017(2) 0.012(2) O21 0.023(2) 0.018(2) 0.024(3) 0.0047(19) 0.005(2) 0.0005(18) O43 0.022(2) 0.026(3) 0.020(2) 0.007(2) 0.0077(19) -0.0008(19) O11 0.025(2) 0.021(2) 0.016(2) 0.0024(19) 0.0009(19) 0.0025(19) O45 0.027(3) 0.026(3) 0.016(2) 0.0052(19) -0.0013(19) 0.003(2) O23 0.014(2) 0.017(2) 0.035(3) 0.006(2) -0.0005(19) -0.0004(18) O47 0.025(2) 0.021(2) 0.017(2) -0.0001(19) 0.0045(19) 0.0037(19) O3 0.023(2) 0.023(2) 0.018(2) 0.0049(19) 0.0049(19) -0.0010(19) O49 0.023(2) 0.019(2) 0.019(2) 0.0007(18) 0.0088(19) 0.0066(18) O25 0.018(2) 0.029(3) 0.023(3) 0.001(2) -0.0014(19) 0.0009(19) O51 0.040(3) 0.018(2) 0.027(3) 0.013(2) 0.018(2) 0.009(2) O13 0.021(2) 0.031(3) 0.020(2) 0.005(2) 0.0008(19) 0.010(2) O53 0.034(3) 0.028(3) 0.028(3) 0.003(2) 0.009(2) 0.012(2) O27 0.036(3) 0.023(3) 0.039(3) 0.005(2) 0.025(2) 0.007(2) O55 0.025(3) 0.027(3) 0.036(3) -0.010(2) 0.013(2) 0.001(2) O7 0.034(3) 0.023(2) 0.020(2) -0.005(2) 0.010(2) 0.005(2) O57 0.035(3) 0.026(3) 0.028(3) -0.003(2) 0.012(2) -0.006(2) O29 0.025(3) 0.025(3) 0.024(3) 0.000(2) 0.000(2) -0.002(2) O59 0.0166(19) 0.029(2) 0.035(2) 0.0007(18) 0.0089(17) -0.0009(17) O15 0.031(3) 0.051(4) 0.031(3) 0.003(3) 0.010(2) -0.002(2) O61 0.032(3) 0.042(3) 0.025(3) 0.000(2) 0.007(2) -0.003(2) O31 0.021(2) 0.044(3) 0.025(3) 0.002(2) 0.009(2) 0.002(2) N1 0.028(3) 0.034(4) 0.035(4) 0.002(3) -0.009(3) 0.008(3) N4 0.031(3) 0.028(3) 0.032(4) -0.009(3) 0.003(3) -0.002(3) N6 0.039(4) 0.033(4) 0.021(3) 0.002(3) -0.004(3) 0.008(3) N8 0.041(4) 0.015(3) 0.029(3) 0.004(2) 0.007(3) 0.006(3) O63 0.027(2) 0.033(2) 0.038(2) -0.010(2) 0.0156(19) -0.0093(19) N10 0.038(4) 0.033(4) 0.028(4) -0.010(3) 0.008(3) -0.003(3) N5 0.049(4) 0.024(3) 0.030(4) 0.010(3) 0.010(3) 0.012(3) N3 0.043(4) 0.018(3) 0.040(4) 0.001(3) 0.015(3) 0.004(3) N7 0.048(4) 0.020(3) 0.037(4) 0.008(3) 0.012(3) 0.015(3) C1 0.033(4) 0.029(4) 0.045(5) 0.002(4) 0.004(4) 0.010(3) O2 0.033(5) 0.024(4) 0.026(4) 0.004(3) 0.006(3) 0.004(3) C4 0.049(5) 0.029(4) 0.038(5) 0.005(4) 0.015(4) 0.010(4) C6 0.024(4) 0.034(4) 0.018(3) 0.003(3) 0.003(3) 0.000(3) C8 0.021(3) 0.027(4) 0.031(4) 0.004(3) 0.003(3) 0.001(3) C10 0.031(4) 0.024(4) 0.020(4) 0.004(3) 0.001(3) 0.003(3) O65 0.043(4) 0.090(5) 0.093(6) 0.062(5) 0.041(4) 0.037(4) O33 0.017(4) 0.046(6) 0.037(5) 0.021(4) 0.007(3) -0.001(3) C12 0.037(4) 0.023(4) 0.027(4) 0.006(3) 0.008(3) 0.008(3) C14 0.026(4) 0.023(4) 0.033(4) -0.002(3) 0.009(3) -0.001(3) C16 0.028(4) 0.023(4) 0.031(4) 0.005(3) 0.006(3) 0.004(3) C18 0.026(4) 0.038(4) 0.020(4) 0.002(3) 0.008(3) -0.004(3) C20 0.030(4) 0.026(4) 0.035(4) 0.004(3) 0.010(3) 0.009(3) C22 0.038(4) 0.024(4) 0.036(4) 0.011(3) 0.008(3) -0.003(3) O67 0.034(3) 0.041(3) 0.045(4) 0.003(3) 0.013(3) 0.006(3) C24 0.053(5) 0.028(4) 0.024(4) 0.006(3) 0.012(4) 0.010(4) C26 0.034(5) 0.064(6) 0.029(4) 0.018(4) -0.004(4) 0.002(4) C28 0.058(6) 0.044(5) 0.029(4) 0.015(4) 0.008(4) 0.003(4) C30 0.041(5) 0.030(4) 0.062(6) 0.010(4) -0.004(4) -0.005(4) C32 0.059(5) 0.028(4) 0.030(4) 0.007(3) 0.014(4) 0.013(4) C34 0.039(5) 0.070(7) 0.026(4) 0.019(4) -0.002(4) -0.002(4) C35 0.044(5) 0.082(8) 0.056(6) 0.049(6) 0.009(5) 0.016(5) C9 0.042(5) 0.050(5) 0.033(5) 0.008(4) 0.003(4) -0.003(4) C19 0.050(5) 0.026(4) 0.041(5) -0.005(4) 0.007(4) 0.013(4) C5 0.047(6) 0.075(7) 0.058(6) 0.049(6) 0.010(5) 0.020(5) C21 0.032(4) 0.028(4) 0.041(5) 0.010(3) 0.003(3) -0.001(3) C11 0.048(5) 0.032(4) 0.041(5) 0.004(4) 0.006(4) 0.002(4) C23 0.083(7) 0.022(4) 0.031(5) 0.004(3) 0.009(4) 0.011(4) C3 0.054(6) 0.033(5) 0.062(6) 0.024(4) 0.017(5) 0.013(4) C25 0.085(7) 0.041(5) 0.030(5) 0.000(4) 0.005(5) 0.004(5) O17 0.129(8) 0.160(10) 0.069(6) 0.027(6) 0.017(6) 0.112(8) C13 0.056(6) 0.034(5) 0.086(8) 0.037(5) 0.022(6) 0.014(4) C27 0.052(5) 0.048(5) 0.027(4) -0.008(4) 0.004(4) 0.006(4) O69 0.035(2) 0.036(2) 0.035(2) 0.0057(10) 0.0090(11) 0.0040(10) Mn1 0.0121(16) 0.0192(17) 0.0216(18) 0.0149(15) 0.0075(14) 0.0070(14) O35 0.091(7) 0.116(8) 0.080(6) -0.007(5) 0.038(5) 0.002(6) C29 0.069(9) 0.235(10) 0.157(8) 0.091(9) 0.067(8) 0.053(9) C17 0.066(9) 0.208(9) 0.173(10) 0.074(8) 0.063(8) 0.026(8) C15 0.057(7) 0.152(6) 0.119(7) 0.014(5) 0.047(7) 0.013(6) C7 0.054(6) 0.154(6) 0.093(5) 0.001(4) 0.039(5) 0.004(6) C2 0.068(8) 0.174(7) 0.084(5) 0.011(4) 0.039(5) 0.024(6) C31 0.052(7) 0.242(10) 0.129(7) 0.069(7) 0.048(7) 0.037(8) N2 0.122(10) 0.149(7) 0.069(4) -0.012(4) 0.023(6) -0.021(6) N9 0.127(11) 0.171(7) 0.072(5) -0.011(5) 0.017(6) 0.001(7) C33 0.137(14) 0.146(7) 0.075(6) -0.013(5) 0.019(7) -0.013(7) O69A 0.030(3) 0.030(3) 0.030(3) 0.0048(11) 0.0084(12) 0.0029(11) O2A 0.028(4) 0.028(4) 0.028(4) 0.004(2) 0.007(2) 0.004(2) Mn6 0.020(3) 0.027(3) 0.030(3) -0.002(3) 0.011(3) -0.003(3) O73 0.040(7) 0.052(7) 0.047(7) -0.005(7) 0.004(7) 0.004(7) O74 0.043(12) 0.077(17) 0.103(19) 0.018(15) 0.028(12) 0.015(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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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 _geom_angle_publ_flag O1 Mo1 Mo11 133.37(11) . . ? O1 Mo1 O36 72.05(14) . . ? O10 Mo1 Mo11 48.82(11) . . ? O10 Mo1 O1 85.85(16) . . ? O10 Mo1 O34 160.95(17) . . ? O10 Mo1 O36 79.49(15) . . ? O34 Mo1 Mo11 136.76(12) . . ? O34 Mo1 O1 82.53(16) . . ? O34 Mo1 O36 82.58(16) . . ? O36 Mo1 Mo11 87.23(10) . . ? O42 Mo1 Mo11 48.07(12) . . ? O42 Mo1 O1 154.81(17) . . ? O42 Mo1 O10 95.31(17) . . ? O42 Mo1 O34 88.95(17) . . ? O42 Mo1 O36 83.40(16) . . ? O66 Mo1 Mo11 100.84(15) . . ? O66 Mo1 O1 98.29(19) . . ? O66 Mo1 O10 101.61(19) . . ? O66 Mo1 O34 95.0(2) . . ? O66 Mo1 O36 170.23(18) . . ? O66 Mo1 O42 106.1(2) . . ? O6 Mo4 Mo9 49.24(11) . . ? O6 Mo4 O16 87.29(16) . . ? O6 Mo4 O40 82.57(15) . . ? O6 Mo4 O71 161.00(16) . . ? O16 Mo4 Mo9 135.51(12) . . ? O16 Mo4 O40 72.82(15) . . ? O16 Mo4 O71 84.37(17) . . ? O40 Mo4 Mo9 90.12(10) . . ? O44 Mo4 Mo9 47.56(12) . . ? O44 Mo4 O6 95.34(17) . . ? O44 Mo4 O16 156.77(17) . . ? O44 Mo4 O40 84.62(16) . . ? O44 Mo4 O71 85.90(17) . . ? O71 Mo4 Mo9 133.16(12) . . ? O71 Mo4 O40 78.67(15) . . ? O19 Mo4 Mo9 101.63(15) . . ? O19 Mo4 O6 101.87(19) . . ? O19 Mo4 O16 95.60(19) . . ? O19 Mo4 O40 167.53(18) . . ? O19 Mo4 O44 106.4(2) . . ? O19 Mo4 O71 95.92(19) . . ? O8 Mo6 Mo2 49.07(11) . . ? O8 Mo6 O18 86.52(16) . . ? O8 Mo6 O30 81.19(15) . . ? O8 Mo6 O43 160.29(17) . . ? O18 Mo6 Mo2 134.34(12) . . ? O18 Mo6 O30 72.25(15) . . ? O30 Mo6 Mo2 88.58(10) . . ? O64 Mo6 Mo2 48.35(12) . . ? O64 Mo6 O8 95.80(17) . . ? O64 Mo6 O18 154.83(17) . . ? O64 Mo6 O30 83.31(16) . . ? O64 Mo6 O43 86.45(18) . . ? O43 Mo6 Mo2 134.47(13) . . ? O43 Mo6 O18 83.37(17) . . ? O43 Mo6 O30 79.63(16) . . ? O13 Mo6 Mo2 100.60(17) . . ? O13 Mo6 O8 101.0(2) . . ? O13 Mo6 O18 97.6(2) . . ? O13 Mo6 O30 169.56(19) . . ? O13 Mo6 O64 106.5(2) . . ? O13 Mo6 O43 97.1(2) . . ? O14 Mo8 Mo5 48.93(11) . . ? O14 Mo8 O16 86.34(16) . . ? O14 Mo8 O40 79.94(15) . . ? O14 Mo8 O68 159.40(17) . . ? O16 Mo8 Mo5 134.27(12) . . ? O16 Mo8 O40 71.85(15) . . ? O40 Mo8 Mo5 88.91(10) . . ? O54 Mo8 Mo5 47.81(13) . . ? O54 Mo8 O14 94.95(17) . . ? O54 Mo8 O16 155.44(18) . . ? O54 Mo8 O40 84.20(17) . . ? O54 Mo8 O68 86.92(18) . . ? O68 Mo8 Mo5 134.39(13) . . ? O68 Mo8 O16 83.66(17) . . ? O68 Mo8 O40 79.84(16) . . ? O45 Mo8 Mo5 99.87(16) . . ? O45 Mo8 O14 100.9(2) . . ? O45 Mo8 O16 97.3(2) . . ? O45 Mo8 O40 169.09(19) . . ? O45 Mo8 O54 106.5(2) . . ? O45 Mo8 O68 98.2(2) . . ? O4 Mo10 Mo3 133.29(11) . . ? O4 Mo10 O22 73.06(15) . . ? O22 Mo10 Mo3 87.29(10) . . ? O24 Mo10 Mo3 48.74(11) . . ? O24 Mo10 O4 85.83(16) . . ? O24 Mo10 O22 80.70(15) . . ? O24 Mo10 O58 160.99(17) . . ? O32 Mo10 Mo3 48.04(12) . . ? O32 Mo10 O4 155.80(17) . . ? O32 Mo10 O22 83.27(16) . . ? O32 Mo10 O24 95.43(17) . . ? O32 Mo10 O58 88.04(17) . . ? O58 Mo10 Mo3 135.72(12) . . ? O58 Mo10 O4 83.49(16) . . ? O58 Mo10 O22 81.16(16) . . ? O3 Mo10 Mo3 101.14(15) . . ? O3 Mo10 O4 98.22(19) . . ? O3 Mo10 O22 170.78(18) . . ? O3 Mo10 O24 101.99(19) . . ? O3 Mo10 O32 105.1(2) . . ? O3 Mo10 O58 95.1(2) . . ? O4 Mo12 Mo7 132.84(11) . . ? O4 Mo12 O22 72.64(15) . . ? O12 Mo12 Mo7 48.68(11) . . ? O12 Mo12 O4 85.27(16) . . ? O12 Mo12 O22 80.25(15) . . ? O12 Mo12 O23 159.80(17) . . ? O22 Mo12 Mo7 87.80(10) . . ? O70 Mo12 Mo7 48.17(13) . . ? O70 Mo12 O4 156.43(17) . . ? O70 Mo12 O12 95.47(17) . . ? O70 Mo12 O22 84.24(16) . . ? O70 Mo12 O23 86.00(18) . . ? O11 Mo12 Mo7 101.12(15) . . ? O11 Mo12 O4 97.11(19) . . ? O11 Mo12 O12 101.43(19) . . ? O11 Mo12 O22 169.52(19) . . ? O11 Mo12 O70 105.8(2) . . ? O11 Mo12 O23 97.5(2) . . ? O23 Mo12 Mo7 133.64(14) . . ? O23 Mo12 O4 85.50(17) . . ? O23 Mo12 O22 79.86(17) . . ? O20 Mo3 Mo10 134.53(11) . . ? O20 Mo3 O28 73.72(15) . . ? O24 Mo3 Mo10 48.98(11) . . ? O24 Mo3 O20 86.32(16) . . ? O24 Mo3 O28 82.33(15) . . ? O24 Mo3 O60 162.03(17) . . ? O28 Mo3 Mo10 90.10(10) . . ? O32 Mo3 Mo10 48.08(12) . . ? O32 Mo3 O20 158.55(17) . . ? O32 Mo3 O24 95.70(16) . . ? O32 Mo3 O28 85.35(16) . . ? O32 Mo3 O60 86.41(17) . . ? O60 Mo3 Mo10 134.22(13) . . ? O60 Mo3 O20 85.38(16) . . ? O60 Mo3 O28 80.05(16) . . ? O21 Mo3 Mo10 102.14(16) . . ? O21 Mo3 O20 94.7(2) . . ? O21 Mo3 O24 102.76(19) . . ? O21 Mo3 O28 167.18(19) . . ? O21 Mo3 O32 105.6(2) . . ? O21 Mo3 O60 93.8(2) . . ? O12 Mo7 Mo12 49.30(12) . . ? O12 Mo7 O18 87.12(16) . . ? O12 Mo7 O30 82.30(15) . . ? O12 Mo7 O50 160.86(17) . . ? O18 Mo7 Mo12 135.47(12) . . ? O18 Mo7 O30 73.11(15) . . ? O30 Mo7 Mo12 89.95(10) . . ? O50 Mo7 Mo12 133.05(12) . . ? O50 Mo7 O18 84.61(17) . . ? O50 Mo7 O30 78.80(15) . . ? O70 Mo7 Mo12 48.02(12) . . ? O70 Mo7 O12 95.93(17) . . ? O70 Mo7 O18 157.33(17) . . ? O70 Mo7 O30 85.01(16) . . ? O70 Mo7 O50 85.40(17) . . ? O49 Mo7 Mo12 101.87(15) . . ? O49 Mo7 O12 102.08(19) . . ? O49 Mo7 O18 95.18(19) . . ? O49 Mo7 O30 167.43(19) . . ? O49 Mo7 O50 95.84(19) . . ? O49 Mo7 O70 106.0(2) . . ? O8 Mo2 Mo6 48.93(12) . . ? O8 Mo2 O20 85.34(16) . . ? O8 Mo2 O28 80.62(15) . . ? O8 Mo2 O5 160.13(17) . . ? O20 Mo2 Mo6 133.28(11) . . ? O20 Mo2 O28 72.44(15) . . ? O28 Mo2 Mo6 88.78(10) . . ? O64 Mo2 Mo6 48.28(12) . . ? O64 Mo2 O8 95.59(17) . . ? O64 Mo2 O20 156.14(17) . . ? O64 Mo2 O28 84.16(16) . . ? O64 Mo2 O5 85.62(18) . . ? O5 Mo2 Mo6 133.55(14) . . ? O5 Mo2 O20 85.70(17) . . ? O5 Mo2 O28 79.78(16) . . ? O25 Mo2 Mo6 100.35(17) . . ? O25 Mo2 O8 101.6(2) . . ? O25 Mo2 O20 97.5(2) . . ? O25 Mo2 O28 169.6(2) . . ? O25 Mo2 O64 105.6(2) . . ? O25 Mo2 O5 97.1(2) . . ? O1 Mo9 Mo4 132.65(11) . . ? O1 Mo9 O36 71.83(15) . . ? O6 Mo9 Mo4 48.72(11) . . ? O6 Mo9 O1 85.13(16) . . ? O6 Mo9 O36 79.41(15) . . ? O6 Mo9 O52 159.10(16) . . ? O36 Mo9 Mo4 87.47(10) . . ? O44 Mo9 Mo4 48.11(13) . . ? O44 Mo9 O1 155.61(17) . . ? O44 Mo9 O6 95.37(17) . . ? O44 Mo9 O36 84.25(16) . . ? O44 Mo9 O52 86.19(18) . . ? O52 Mo9 Mo4 133.74(13) . . ? O52 Mo9 O1 85.02(17) . . ? O52 Mo9 O36 80.01(16) . . ? O47 Mo9 Mo4 101.96(16) . . ? O47 Mo9 O1 96.80(19) . . ? O47 Mo9 O6 101.79(19) . . ? O47 Mo9 O36 168.50(19) . . ? O47 Mo9 O44 106.9(2) . . ? O47 Mo9 O52 97.7(2) . . ? O14 Mo5 Mo8 49.13(11) . . ? O14 Mo5 O26 85.46(16) . . ? O14 Mo5 O56 80.25(15) . . ? O14 Mo5 O7 159.46(18) . . ? O26 Mo5 Mo8 133.59(11) . . ? O26 Mo5 O56 72.63(15) . . ? O54 Mo5 Mo8 47.93(13) . . ? O54 Mo5 O14 95.24(17) . . ? O54 Mo5 O26 155.39(18) . . ? O54 Mo5 O56 83.22(17) . . ? O54 Mo5 O7 88.44(19) . . ? O56 Mo5 Mo8 88.43(10) . . ? O7 Mo5 Mo8 136.06(14) . . ? O7 Mo5 O26 82.93(17) . . ? O7 Mo5 O56 80.13(17) . . ? O29 Mo5 Mo8 100.66(17) . . ? O29 Mo5 O14 102.3(2) . . ? O29 Mo5 O26 97.7(2) . . ? O29 Mo5 O54 106.1(2) . . ? O29 Mo5 O56 169.9(2) . . ? O29 Mo5 O7 96.0(2) . . ? O10 Mo11 Mo1 49.21(11) . . ? O10 Mo11 O26 85.78(16) . . ? O10 Mo11 O48 161.82(17) . . ? O10 Mo11 O56 83.34(15) . . ? O26 Mo11 Mo1 134.32(11) . . ? O26 Mo11 O56 74.37(15) . . ? O42 Mo11 Mo1 48.16(12) . . ? O42 Mo11 O10 95.79(16) . . ? O42 Mo11 O26 158.12(17) . . ? O42 Mo11 O48 86.59(17) . . ? O42 Mo11 O56 84.12(17) . . ? O48 Mo11 Mo1 134.56(13) . . ? O48 Mo11 O26 85.45(17) . . ? O48 Mo11 O56 78.97(16) . . ? O56 Mo11 Mo1 90.68(10) . . ? O62 Mo11 Mo1 101.84(16) . . ? O62 Mo11 O10 103.42(19) . . ? O62 Mo11 O26 95.25(19) . . ? O62 Mo11 O42 105.5(2) . . ? O62 Mo11 O48 93.2(2) . . ? O62 Mo11 O56 167.35(19) . . ? O6 Mn5 O8 84.02(15) 1_655 . ? O6 Mn5 O10 97.19(15) 1_655 1_655 ? O6 Mn5 O12 179.08(15) 1_655 . ? O6 Mn5 O14 96.61(15) 1_655 1_655 ? O6 Mn5 O24 83.76(15) 1_655 . ? O8 Mn5 O10 84.70(15) . 1_655 ? O8 Mn5 O14 179.25(15) . 1_655 ? O8 Mn5 O24 96.64(15) . . ? O12 Mn5 O8 96.90(15) . . ? O12 Mn5 O10 83.00(15) . 1_655 ? O12 Mn5 O14 82.47(15) . 1_655 ? O12 Mn5 O24 96.03(15) . . ? O14 Mn5 O10 95.62(15) 1_655 1_655 ? O14 Mn5 O24 83.04(15) 1_655 . ? O24 Mn5 O10 178.45(15) . 1_655 ? O38 Mn4 O37 91.36(17) . . ? O38 Mn4 O39 112.29(16) . . ? O38 Mn4 O53 84.73(18) . . ? O38 Mn4 O15 85.85(19) . . ? O38 Mn4 O65 163.6(2) . . ? O37 Mn4 O39 153.36(18) . . ? O37 Mn4 O53 88.87(17) . . ? O37 Mn4 O15 104.27(19) . . ? O37 Mn4 O65 78.8(2) . . ? O39 Mn4 O53 81.61(18) . . ? O39 Mn4 O15 90.1(2) . . ? O39 Mn4 O65 80.62(19) . . ? O53 Mn4 O65 107.9(3) . . ? O15 Mn4 O53 164.00(19) . . ? O15 Mn4 O65 84.0(3) . . ? O46 Mn2 O55 161.19(19) . 2_665 ? O46 Mn2 O59 77.10(17) . . ? O46 Mn2 O63 109.76(18) . . ? O46 Mn2 O2 82.7(3) . . ? O46 Mn2 O67 84.8(2) . . ? O55 Mn2 O59 90.11(18) 2_665 . ? O55 Mn2 O2 86.9(3) 2_665 . ? O55 Mn2 O67 107.7(2) 2_665 . ? O59 Mn2 O2 103.1(4) . . ? O63 Mn2 O55 86.23(18) . 2_665 ? O63 Mn2 O59 163.9(2) . . ? O63 Mn2 O2 92.4(4) . . ? O63 Mn2 O67 82.3(2) . . ? O67 Mn2 O59 83.9(2) . . ? O67 Mn2 O2 164.0(4) . . ? O40 P1 O36 108.4(2) . . ? O40 P1 O56 107.6(2) . . ? O46 P1 O36 109.6(2) . . ? O46 P1 O40 111.0(2) . . ? O46 P1 O56 111.8(2) . . ? O56 P1 O36 108.4(2) . . ? O22 P4 O28 106.9(2) . . ? O22 P4 O30 107.7(2) . . ? O30 P4 O28 107.0(2) . . ? O38 P4 O22 111.5(2) . . ? O38 P4 O28 112.1(2) . . ? O38 P4 O30 111.3(2) . . ? O50 P6 O41 102.5(2) . . ? O39 P6 O50 112.7(3) . . ? O39 P6 O41 109.5(2) . . ? O39 P6 O43 111.9(3) . . ? O43 P6 O50 111.9(2) . . ? O43 P6 O41 107.9(3) . . ? O46 Mn3 O33 171.7(3) . . ? O46 Mn3 O69 97.3(3) . . ? O46 Mn3 H69A 108.0 . . ? O59 Mn3 O46 79.53(17) . . ? O59 Mn3 O33 107.6(3) . . ? O59 Mn3 O69 96.9(3) . . ? O59 Mn3 H69A 117.2 . . ? O31 Mn3 O46 91.72(19) . . ? O31 Mn3 O59 112.2(2) . . ? O31 Mn3 O33 81.8(3) . . ? O31 Mn3 O69 150.6(3) . . ? O31 Mn3 H69A 129.1 . . ? O69 Mn3 H69A 21.9 . . ? O69A Mn3 O46 103.7(6) . . ? O69A Mn3 O59 116.7(6) . . ? O69A Mn3 O31 130.5(6) . . ? O69A Mn3 O33 77.1(6) . . ? O52 P8 O34 109.4(2) . . ? O37 P8 O34 109.5(3) . . ? O37 P8 O52 110.0(3) . . ? O37 P8 O31 107.5(3) . . ? O31 P8 O34 108.7(3) . . ? O31 P8 O52 111.6(3) . . ? O60 P2 O57 105.2(3) . . ? O5 P2 O60 111.6(2) . . ? O5 P2 O57 110.4(3) . . ? O27 P2 O60 111.8(3) . . ? O27 P2 O5 111.3(3) . . ? O27 P2 O57 106.2(3) . . ? O68 P5 O71 111.4(2) . . ? O68 P5 O51 107.7(3) . . ? O71 P5 O51 103.3(2) . . ? O9 P5 O68 112.5(3) . . ? O9 P5 O71 112.1(3) . . ? O9 P5 O51 109.3(3) . . ? O58 P3 O61 105.4(3) . . ? O23 P3 O58 112.4(2) . . ? O23 P3 O61 107.2(3) . . ? O59 P3 O58 112.1(3) . . ? O59 P3 O23 112.7(3) . . ? O59 P3 O61 106.5(3) . . ? O48 P7 O63 108.4(3) . . ? O55 P7 O48 112.0(3) . . ? O55 P7 O7 110.9(3) . . ? O55 P7 O63 108.0(3) . . ? O7 P7 O48 111.1(3) . . ? O7 P7 O63 106.2(3) . . ? Mo1 O1 Mo9 112.22(18) . . ? Mo1 O1 H1 116(9) . . ? Mo9 O1 H1 105(9) . . ? Mo10 O4 Mo12 112.77(18) . . ? Mo10 O4 H4 103(9) . . ? Mo12 O4 H4 112(9) . . ? Mo4 O6 Mo9 82.04(14) . . ? Mo4 O6 Mn5 133.2(2) . 1_455 ? Mo9 O6 Mn5 134.2(2) . 1_455 ? Mo6 O8 Mo2 82.00(15) . . ? Mo6 O8 Mn5 133.7(2) . . ? Mo2 O8 Mn5 134.3(2) . . ? Mo1 O10 Mn5 133.3(2) . 1_455 ? Mo11 O10 Mo1 81.97(15) . . ? Mo11 O10 Mn5 134.0(2) . 1_455 ? Mo12 O12 Mn5 134.7(2) . . ? Mo7 O12 Mo12 82.02(15) . . ? Mo7 O12 Mn5 133.4(2) . . ? Mo8 O14 Mn5 134.4(2) . 1_455 ? Mo5 O14 Mo8 81.94(15) . . ? Mo5 O14 Mn5 135.4(2) . 1_455 ? Mo4 O16 Mo8 114.42(19) . . ? Mo4 O16 H16 117(9) . . ? Mo8 O16 H16 108(9) . . ? Mo6 O18 Mo7 113.89(19) . . ? Mo6 O18 H18 101(9) . . ? Mo7 O18 H18 113(9) . . ? Mo3 O20 H20 102(9) . . ? Mo2 O20 Mo3 111.75(18) . . ? Mo2 O20 H20 113(9) . . ? Mo10 O22 Mo12 100.44(15) . . ? P4 O22 Mo10 127.1(2) . . ? P4 O22 Mo12 126.7(2) . . ? Mo10 O24 Mn5 134.0(2) . . ? Mo3 O24 Mo10 82.28(15) . . ? Mo3 O24 Mn5 133.1(2) . . ? Mo5 O26 Mo11 112.49(18) . . ? Mo5 O26 H26 111(9) . . ? Mo11 O26 H26 93(9) . . ? Mo3 O28 Mo2 101.08(15) . . ? P4 O28 Mo3 126.3(2) . . ? P4 O28 Mo2 126.9(2) . . ? Mo7 O30 Mo6 100.13(15) . . ? P4 O30 Mo6 126.8(2) . . ? P4 O30 Mo7 125.8(2) . . ? Mo3 O32 Mo10 83.89(16) . . ? P8 O34 Mo1 130.6(3) . . ? Mo9 O36 Mo1 102.48(15) . . ? P1 O36 Mo1 126.9(2) . . ? P1 O36 Mo9 126.6(2) . . ? P4 O38 Mn4 132.7(3) . . ? Mo4 O40 Mo8 100.26(16) . . ? P1 O40 Mo4 124.7(2) . . ? P1 O40 Mo8 127.7(2) . . ? Mo11 O42 Mo1 83.77(16) . . ? Mo9 O44 Mo4 84.32(16) . . ? Mn2 O46 Mn3 101.58(17) . . ? P1 O46 Mn2 129.8(3) . . ? P1 O46 Mn3 126.8(3) . . ? P1 O46 Mn1 134.8(3) . . ? P1 O46 Mn6 127.6(6) . . ? Mn3 O46 Mn6 91.9(5) . . ? Mn1 O46 Mn2 77.94(18) . . ? Mn1 O46 Mn3 59.85(16) . . ? Mn1 O46 Mn6 93.0(6) . . ? P7 O48 Mo11 134.1(3) . . ? P6 O50 Mo7 134.5(3) . . ? P8 O52 Mo9 133.5(3) . . ? Mo5 O54 Mo8 84.26(17) . . ? Mo11 O56 Mo5 99.76(15) . . ? P1 O56 Mo5 126.6(2) . . ? P1 O56 Mo11 124.7(2) . . ? P3 O58 Mo10 136.9(3) . . ? P2 O60 Mo3 135.5(3) . . ? Mo6 O64 Mo2 83.37(16) . . ? P5 O68 Mo8 135.1(3) . . ? Mo12 O70 Mo7 83.82(16) . . ? P5 O71 Mo4 134.4(2) . . ? P5 O9 Mn1 138.8(3) . . ? P8 O37 Mn4 121.3(3) . . ? P6 O39 Mn4 139.2(3) . . ? P2 O5 Mo2 136.5(3) . . ? P6 O43 Mo6 134.9(3) . . ? P3 O23 Mo12 137.3(3) . . ? Mn4 O53 H53A 109.4 . . ? Mn4 O53 H53B 109.3 . . ? H53A O53 H53B 104.5 . . ? P7 O55 Mn2 134.3(3) . 2_665 ? P7 O7 Mo5 136.6(3) . . ? Mn3 O59 Mn2 100.93(19) . . ? Mn3 O59 Mn1 61.29(17) . . ? Mn3 O59 Mn6 98.9(6) . . ? P3 O59 Mn2 127.8(3) . . ? P3 O59 Mn3 131.0(3) . . ? P3 O59 Mn1 128.2(3) . . ? P3 O59 Mn6 121.9(6) . . ? Mn1 O59 Mn2 76.41(19) . . ? Mn1 O59 Mn6 98.7(7) . . ? Mn4 O15 H15A 109.5 . . ? Mn4 O15 H15B 109.2 . . ? H15A O15 H15B 104.5 . . ? P8 O31 Mn3 135.8(3) . . ? C1 N1 H1A 125.1 . . ? C1 N1 C8 109.7(6) . . ? C8 N1 H1A 125.1 . . ? C1 N4 H4A 125.3 . . ? C1 N4 C6 109.4(6) . . ? C6 N4 H4A 125.3 . . ? C4 N6 H6 125.5 . . ? C4 N6 C10 109.0(6) . . ? C10 N6 H6 125.5 . . ? C16 N8 H8 125.5 . . ? C24 N8 H8 125.5 . . ? C24 N8 C16 109.0(6) . . ? P7 O63 Mn2 150.1(3) . . ? P7 O63 Mn6 138.0(6) . . ? C4 N10 H10 125.4 . . ? C4 N10 C18 109.1(6) . . ? C18 N10 H10 125.4 . . ? C12 N5 H5A 125.7 . . ? C24 N5 H5A 125.7 . . ? C24 N5 C12 108.5(6) . . ? C14 N3 H3A 125.4 . . ? C32 N3 H3A 125.4 . . ? C32 N3 C14 109.2(6) . . ? C20 N7 H7 125.5 . . ? C32 N7 H7 125.5 . . ? C32 N7 C20 109.1(6) . . ? N1 C1 H1B 125.0 . . ? N4 C1 N1 110.0(7) . . ? N4 C1 H1B 125.0 . . ? Mn2 O2 H2A 109.3 . . ? Mn2 O2 H2B 110.0 . . ? Mn2 O2 Mn1 69.2(3) . . ? H2A O2 H2B 104.4 . . ? Mn1 O2 H2A 45.0 . . ? Mn1 O2 H2B 137.9 . . ? N6 C4 H4B 125.0 . . ? N10 C4 N6 110.0(7) . . ? N10 C4 H4B 125.0 . . ? N4 C6 C8 105.5(6) . . ? C26 C6 N4 132.9(7) . . ? C26 C6 C8 121.7(7) . . ? N1 C8 C6 105.5(6) . . ? C30 C8 N1 132.8(7) . . ? C30 C8 C6 121.7(7) . . ? N6 C10 C18 105.9(6) . . ? N6 C10 C11 132.2(7) . . ? C11 C10 C18 121.9(7) . . ? Mn4 O65 H65A 110.8 . . ? Mn4 O65 H65B 110.5 . . ? H65A O65 H65B 103.1 . . ? Mn3 O33 H33A 109.5 . . ? Mn3 O33 H33B 109.5 . . ? H33A O33 H33B 104.4 . . ? N5 C12 C16 106.6(6) . . ? C23 C12 N5 131.8(7) . . ? C23 C12 C16 121.5(7) . . ? N3 C14 C20 105.4(7) . . ? C21 C14 N3 132.3(7) . . ? C21 C14 C20 122.2(7) . . ? N8 C16 C12 105.8(6) . . ? N8 C16 C22 132.2(7) . . ? C22 C16 C12 121.9(7) . . ? N10 C18 C10 106.0(6) . . ? C34 C18 N10 132.3(7) . . ? C34 C18 C10 121.7(8) . . ? N7 C20 C14 106.4(6) . . ? N7 C20 C19 133.4(7) . . ? C19 C20 C14 120.3(7) . . ? C16 C22 H22 121.8 . . ? C28 C22 C16 116.3(7) . . ? C28 C22 H22 121.8 . . ? Mn2 O67 H67A 105.0 . . ? Mn2 O67 H67B 150.5 . . ? H67A O67 H67B 104.5 . . ? N8 C24 H24 125.0 . . ? N5 C24 N8 110.1(7) . . ? N5 C24 H24 125.0 . . ? C6 C26 H26A 121.7 . . ? C5 C26 C6 116.5(8) . . ? C5 C26 H26A 121.7 . . ? C22 C28 H28 119.3 . . ? C22 C28 C25 121.4(8) . . ? C25 C28 H28 119.3 . . ? C8 C30 H30 121.7 . . ? C13 C30 C8 116.7(8) . . ? C13 C30 H30 121.7 . . ? N3 C32 H32 125.0 . . ? N7 C32 N3 109.9(7) . . ? N7 C32 H32 125.0 . . ? C18 C34 H34 121.7 . . ? C35 C34 C18 116.6(8) . . ? C35 C34 H34 121.7 . . ? C34 C35 H35 119.2 . . ? C34 C35 C3 121.6(8) . . ? C3 C35 H35 119.2 . . ? C21 C9 H9 119.7 . . ? C21 C9 C27 120.6(8) . . ? C27 C9 H9 119.7 . . ? C20 C19 H19 121.5 . . ? C27 C19 C20 116.9(8) . . ? C27 C19 H19 121.5 . . ? C26 C5 H5 119.1 . . ? C26 C5 C13 121.9(8) . . ? C13 C5 H5 119.1 . . ? C14 C21 C9 117.4(8) . . ? C14 C21 H21 121.3 . . ? C9 C21 H21 121.3 . . ? C10 C11 H11 121.8 . . ? C3 C11 C10 116.4(8) . . ? C3 C11 H11 121.8 . . ? C12 C23 H23 122.0 . . ? C25 C23 C12 116.0(8) . . ? C25 C23 H23 122.0 . . ? C35 C3 H3 119.1 . . ? C11 C3 C35 121.8(8) . . ? C11 C3 H3 119.1 . . ? C28 C25 H25 118.6 . . ? C23 C25 C28 122.8(8) . . ? C23 C25 H25 118.6 . . ? H17A O17 H17B 92.8 . . ? C30 C13 C5 121.5(9) . . ? C30 C13 H13 119.2 . . ? C5 C13 H13 119.2 . . ? C9 C27 H27 118.8 . . ? C19 C27 C9 122.5(8) . . ? C19 C27 H27 118.8 . . ? Mn3 O69 H69A 48.5 . . ? Mn3 O69 H69B 133.0 . . ? H69A O69 H69B 103.7 . . ? Mn1 O69 Mn3 64.2(3) . . ? Mn1 O69 H69A 110.4 . . ? Mn1 O69 H69B 109.7 . . ? O46 Mn1 O9 107.8(2) . . ? O46 Mn1 O2 76.9(3) . . ? O46 Mn1 H2A 81.0 . . ? O46 Mn1 O69A 89.8(5) . . ? O46 Mn1 H69D 89.5 . . ? O9 Mn1 O2 73.9(3) . . ? O9 Mn1 H2A 56.6 . . ? O9 Mn1 H69D 71.2 . . ? O59 Mn1 O46 79.5(2) . . ? O59 Mn1 O9 167.2(3) . . ? O59 Mn1 O2 98.2(3) . . ? O59 Mn1 H2A 115.9 . . ? O59 Mn1 O69A 97.6(5) . . ? O59 Mn1 H69D 120.1 . . ? O59 Mn1 O2A 90.5(6) . . ? O2 Mn1 H2A 17.7 . . ? O69 Mn1 O46 109.7(4) . . ? O69 Mn1 O9 80.4(3) . . ? O69 Mn1 O59 107.5(3) . . ? O69 Mn1 O2A 156.8(6) . . ? O69A Mn1 O9 93.0(5) . . ? O69A Mn1 H69D 23.0 . . ? O2A Mn1 O46 87.5(6) . . ? O2A Mn1 O9 79.6(5) . . ? H35A O35 H35B 109.5 . . ? C17 C29 H29 120.0 . . ? C17 C29 C31 120.0 . . ? C31 C29 H29 120.0 . . ? C29 C17 H17 120.0 . . ? C15 C17 C29 120.0 . . ? C15 C17 H17 120.0 . . ? C17 C15 H15 120.0 . . ? C17 C15 C7 120.0 . . ? C7 C15 H15 120.0 . . ? C15 C7 N2 134.7(10) . . ? C2 C7 C15 120.0 . . ? C2 C7 N2 105.1(10) . . ? C7 C2 C31 120.0 . . ? C7 C2 N9 106.1(10) . . ? C31 C2 N9 133.3(10) . . ? C29 C31 H31 120.0 . . ? C2 C31 C29 120.0 . . ? C2 C31 H31 120.0 . . ? C7 N2 H2 121.5 . . ? C33 N2 C7 117.1(14) . . ? C33 N2 H2 121.5 . . ? C2 N9 H9A 123.8 . . ? C2 N9 C33 112.3(13) . . ? C33 N9 H9A 123.8 . . ? N2 C33 N9 99.3(16) . . ? N2 C33 H33 130.3 . . ? N9 C33 H33 130.3 . . ? Mn3 O69A Mn1 65.5(5) . . ? Mn3 O69A H69C 120.1 . . ? Mn3 O69A H69D 119.9 . . ? Mn1 O69A H69C 136.7 . . ? Mn1 O69A H69D 71.8 . . ? H69C O69A H69D 120.0 . . ? Mn1 O2A H2AA 110.4 . . ? Mn1 O2A H2AB 109.3 . . ? H2AA O2A H2AB 103.6 . . ? O59 Mn6 O46 71.4(7) . . ? O59 Mn6 O63 141.5(13) . . ? O63 Mn6 O46 94.8(8) . . ? O73 Mn6 O46 103.6(11) . . ? O73 Mn6 O59 110.2(12) . . ? O73 Mn6 O63 108.0(11) . . ? Mn6 O73 H73A 108.1 . . ? Mn6 O73 H73B 105.6 . . ? H73A O73 H73B 109.7 . . ? H74A O74 H74B 98.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 Mo11 2.5900(7) . ? Mo1 O1 2.126(4) . ? Mo1 O10 1.980(4) . ? Mo1 O34 2.053(4) . ? Mo1 O36 2.277(4) . ? Mo1 O42 1.941(4) . ? Mo1 O66 1.673(4) . ? Mo4 Mo9 2.5944(7) . ? Mo4 O6 1.969(4) . ? Mo4 O16 2.086(4) . ? Mo4 O40 2.265(4) . ? Mo4 O44 1.941(4) . ? Mo4 O71 2.088(4) . ? Mo4 O19 1.674(4) . ? Mo6 Mo2 2.5983(7) . ? Mo6 O8 1.978(4) . ? Mo6 O18 2.091(4) . ? Mo6 O30 2.309(4) . ? Mo6 O64 1.952(4) . ? Mo6 O43 2.056(4) . ? Mo6 O13 1.664(4) . ? Mo8 Mo5 2.5949(8) . ? Mo8 O14 1.982(4) . ? Mo8 O16 2.090(4) . ? Mo8 O40 2.309(4) . ? Mo8 O54 1.936(4) . ? Mo8 O68 2.056(4) . ? Mo8 O45 1.667(5) . ? Mo10 Mo3 2.5932(7) . ? Mo10 O4 2.104(4) . ? Mo10 O22 2.283(4) . ? Mo10 O24 1.974(4) . ? Mo10 O32 1.940(4) . ? Mo10 O58 2.072(4) . ? Mo10 O3 1.675(4) . ? Mo12 Mo7 2.5891(7) . ? Mo12 O4 2.118(4) . ? Mo12 O12 1.982(4) . ? Mo12 O22 2.292(4) . ? Mo12 O70 1.936(4) . ? Mo12 O11 1.676(4) . ? Mo12 O23 2.034(4) . ? Mo3 O20 2.115(4) . ? Mo3 O24 1.967(4) . ? Mo3 O28 2.233(4) . ? Mo3 O32 1.939(4) . ? Mo3 O60 2.091(4) . ? Mo3 O21 1.675(4) . ? Mo7 O12 1.964(4) . ? Mo7 O18 2.094(4) . ? Mo7 O30 2.265(4) . ? Mo7 O50 2.069(4) . ? Mo7 O70 1.940(4) . ? Mo7 O49 1.678(4) . ? Mo2 O8 1.982(4) . ? Mo2 O20 2.112(4) . ? Mo2 O28 2.298(4) . ? Mo2 O64 1.954(4) . ? Mo2 O5 2.068(4) . ? Mo2 O25 1.671(4) . ? Mo9 O1 2.146(4) . ? Mo9 O6 1.984(4) . ? Mo9 O36 2.270(4) . ? Mo9 O44 1.924(4) . ? Mo9 O52 2.046(4) . ? Mo9 O47 1.680(4) . ? Mo5 O14 1.976(4) . ? Mo5 O26 2.113(4) . ? Mo5 O54 1.932(4) . ? Mo5 O56 2.340(4) . ? Mo5 O7 2.037(4) . ? Mo5 O29 1.669(5) . ? Mo11 O10 1.969(4) . ? Mo11 O26 2.114(4) . ? Mo11 O42 1.938(4) . ? Mo11 O48 2.089(4) . ? Mo11 O56 2.256(4) . ? Mo11 O62 1.675(4) . ? Mn5 O6 2.186(4) 1_655 ? Mn5 O8 2.198(4) . ? Mn5 O10 2.203(4) 1_655 ? Mn5 O12 2.189(4) . ? Mn5 O14 2.201(4) 1_655 ? Mn5 O24 2.202(4) . ? Mn4 O38 2.133(4) . ? Mn4 O37 2.200(4) . ? Mn4 O39 2.204(5) . ? Mn4 O53 2.244(5) . ? Mn4 O15 2.229(5) . ? Mn4 O65 2.292(6) . ? Mn2 O46 2.141(4) . ? Mn2 O55 2.189(5) 2_665 ? Mn2 O59 2.231(5) . ? Mn2 O63 2.176(5) . ? Mn2 O2 2.234(9) . ? Mn2 O67 2.219(9) . ? P1 O36 1.547(4) . ? P1 O40 1.537(4) . ? P1 O46 1.512(4) . ? P1 O56 1.546(4) . ? P4 O22 1.547(4) . ? P4 O28 1.552(4) . ? P4 O30 1.549(4) . ? P4 O38 1.502(4) . ? P6 O50 1.531(4) . ? P6 O39 1.511(4) . ? P6 O41 1.574(4) . ? P6 O43 1.522(5) . ? Mn3 O46 2.166(5) . ? Mn3 O59 2.094(5) . ? Mn3 O31 1.991(5) . ? Mn3 O33 2.181(10) . ? Mn3 O69 2.171(9) . ? Mn3 H69A 1.7268 . ? Mn3 O69A 1.709(17) . ? P8 O34 1.550(4) . ? P8 O52 1.539(4) . ? P8 O37 1.519(5) . ? P8 O31 1.537(5) . ? P2 O60 1.537(5) . ? P2 O5 1.523(5) . ? P2 O27 1.522(5) . ? P2 O57 1.561(5) . ? P5 O68 1.519(5) . ? P5 O71 1.539(4) . ? P5 O9 1.506(5) . ? P5 O51 1.572(5) . ? P3 O58 1.524(4) . ? P3 O23 1.521(5) . ? P3 O59 1.505(5) . ? P3 O61 1.589(5) . ? P7 O48 1.543(5) . ? P7 O55 1.500(5) . ? P7 O7 1.524(5) . ? P7 O63 1.566(5) . ? O1 H1 0.84(2) . ? O4 H4 0.84(2) . ? O16 H16 0.85(2) . ? O18 H18 0.85(2) . ? O20 H20 0.85(2) . ? O26 H26 0.85(2) . ? O46 Mn1 2.141(6) . ? O46 Mn6 2.42(2) . ? O9 Mn1 2.295(6) . ? O53 H53A 0.8512 . ? O53 H53B 0.8502 . ? O59 Mn1 2.120(6) . ? O59 Mn6 2.24(2) . ? O15 H15A 0.8531 . ? O15 H15B 0.8536 . ? N1 H1A 0.8600 . ? N1 C1 1.308(10) . ? N1 C8 1.388(9) . ? N4 H4A 0.8600 . ? N4 C1 1.305(10) . ? N4 C6 1.396(10) . ? N6 H6 0.8600 . ? N6 C4 1.322(10) . ? N6 C10 1.385(9) . ? N8 H8 0.8600 . ? N8 C16 1.381(9) . ? N8 C24 1.331(9) . ? O63 Mn6 2.38(2) . ? N10 H10 0.8600 . ? N10 C4 1.311(10) . ? N10 C18 1.387(10) . ? N5 H5A 0.8600 . ? N5 C12 1.389(10) . ? N5 C24 1.314(10) . ? N3 H3A 0.8600 . ? N3 C14 1.394(10) . ? N3 C32 1.328(10) . ? N7 H7 0.8600 . ? N7 C20 1.391(10) . ? N7 C32 1.316(10) . ? C1 H1B 0.9300 . ? O2 H2A 0.8508 . ? O2 H2B 0.8510 . ? O2 Mn1 2.491(12) . ? C4 H4B 0.9300 . ? C6 C8 1.398(10) . ? C6 C26 1.376(11) . ? C8 C30 1.380(11) . ? C10 C18 1.395(10) . ? C10 C11 1.390(11) . ? O65 H65A 0.8762 . ? O65 H65B 0.8757 . ? O33 H33A 0.8524 . ? O33 H33B 0.8527 . ? C12 C16 1.394(10) . ? C12 C23 1.388(11) . ? C14 C20 1.402(10) . ? C14 C21 1.366(11) . ? C16 C22 1.385(10) . ? C18 C34 1.379(11) . ? C20 C19 1.393(11) . ? C22 H22 0.9300 . ? C22 C28 1.376(11) . ? O67 H67A 0.8502 . ? O67 H67B 0.8496 . ? C24 H24 0.9300 . ? C26 H26A 0.9300 . ? C26 C5 1.369(14) . ? C28 H28 0.9300 . ? C28 C25 1.395(12) . ? C30 H30 0.9300 . ? C30 C13 1.365(13) . ? C32 H32 0.9300 . ? C34 H34 0.9300 . ? C34 C35 1.378(14) . ? C35 H35 0.9300 . ? C35 C3 1.414(14) . ? C9 H9 0.9300 . ? C9 C21 1.369(12) . ? C9 C27 1.406(12) . ? C19 H19 0.9300 . ? C19 C27 1.359(12) . ? C5 H5 0.9300 . ? C5 C13 1.408(15) . ? C21 H21 0.9300 . ? C11 H11 0.9300 . ? C11 C3 1.364(12) . ? C23 H23 0.9300 . ? C23 C25 1.368(12) . ? C3 H3 0.9300 . ? C25 H25 0.9300 . ? O17 H17A 0.8733 . ? O17 H17B 0.8500 . ? C13 H13 0.9300 . ? C27 H27 0.9300 . ? O69 H69A 0.8594 . ? O69 H69B 0.8596 . ? O69 Mn1 1.835(9) . ? Mn1 H2A 1.9827 . ? Mn1 O69A 2.191(18) . ? Mn1 H69D 2.0885 . ? Mn1 O2A 2.127(19) . ? O35 H35A 0.8287 . ? O35 H35B 0.8394 . ? C29 H29 0.9300 . ? C29 C17 1.3900 . ? C29 C31 1.3900 . ? C17 H17 0.9300 . ? C17 C15 1.3900 . ? C15 H15 0.9300 . ? C15 C7 1.3900 . ? C7 C2 1.3900 . ? C7 N2 1.471(16) . ? C2 C31 1.3900 . ? C2 N9 1.414(17) . ? C31 H31 0.9300 . ? N2 H2 0.8600 . ? N2 C33 1.32(2) . ? N9 H9A 0.8600 . ? N9 C33 1.52(2) . ? C33 H33 0.9300 . ? O69A H69C 0.8600 . ? O69A H69D 0.8602 . ? O2A H2AA 0.8662 . ? O2A H2AB 0.8657 . ? Mn6 O73 2.21(4) . ? O73 H73A 0.8501 . ? O73 H73B 0.8569 . ? O74 H74A 0.8481 . ? O74 H74B 0.8800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mn3 O69 Mn1 O46 42.7(3) . . . . ? Mn3 O69 Mn1 O9 148.2(2) . . . . ? Mn3 O69 Mn1 O59 -42.2(3) . . . . ? Mn3 O69 Mn1 O2A 178.5(19) . . . . ? O22 P4 O28 Mo3 16.9(3) . . . . ? O22 P4 O28 Mo2 -131.1(3) . . . . ? O22 P4 O30 Mo6 129.3(3) . . . . ? O22 P4 O30 Mo7 -14.9(3) . . . . ? O22 P4 O38 Mn4 117.8(4) . . . . ? O28 P4 O22 Mo10 -16.7(3) . . . . ? O28 P4 O22 Mo12 131.1(3) . . . . ? O28 P4 O30 Mo6 14.6(3) . . . . ? O28 P4 O30 Mo7 -129.6(3) . . . . ? O28 P4 O38 Mn4 -122.4(3) . . . . ? O30 P4 O22 Mo10 -131.4(3) . . . . ? O30 P4 O22 Mo12 16.3(3) . . . . ? O30 P4 O28 Mo3 132.1(3) . . . . ? O30 P4 O28 Mo2 -15.9(3) . . . . ? O30 P4 O38 Mn4 -2.5(5) . . . . ? O34 P8 O52 Mo9 -42.0(5) . . . . ? O34 P8 O37 Mn4 75.3(3) . . . . ? O34 P8 O31 Mn3 129.5(4) . . . . ? O36 P1 O40 Mo4 16.5(3) . . . . ? O36 P1 O40 Mo8 -127.5(3) . . . . ? O36 P1 O46 Mn2 130.0(3) . . . . ? O36 P1 O46 Mn3 -31.8(4) . . . . ? O36 P1 O46 Mn1 -113.7(4) . . . . ? O36 P1 O46 Mn6 97.2(8) . . . . ? O36 P1 O56 Mo5 126.2(3) . . . . ? O36 P1 O56 Mo11 -14.2(3) . . . . ? O38 P4 O22 Mo10 106.2(3) . . . . ? O38 P4 O22 Mo12 -106.1(3) . . . . ? O38 P4 O28 Mo3 -105.6(3) . . . . ? O38 P4 O28 Mo2 106.4(3) . . . . ? O38 P4 O30 Mo6 -108.2(3) . . . . ? O38 P4 O30 Mo7 107.6(3) . . . . ? O40 P1 O36 Mo1 133.8(3) . . . . ? O40 P1 O36 Mo9 -19.5(3) . . . . ? O40 P1 O46 Mn2 -110.3(3) . . . . ? O40 P1 O46 Mn3 87.9(3) . . . . ? O40 P1 O46 Mn1 6.0(5) . . . . ? O40 P1 O46 Mn6 -143.2(8) . . . . ? O40 P1 O56 Mo5 9.3(3) . . . . ? O40 P1 O56 Mo11 -131.1(3) . . . . ? O46 P1 O36 Mo1 -104.9(3) . . . . ? O46 P1 O36 Mo9 101.9(3) . . . . ? O46 P1 O40 Mo4 -103.9(3) . . . . ? O46 P1 O40 Mo8 112.0(3) . . . . ? O46 P1 O56 Mo5 -112.9(3) . . . . ? O46 P1 O56 Mo11 106.7(3) . . . . ? O46 Mn3 O69A Mn1 -48.7(4) . . . . ? O48 P7 O55 Mn2 -135.0(4) . . . 2_665 ? O48 P7 O7 Mo5 32.5(5) . . . . ? O48 P7 O63 Mn2 -45.1(8) . . . . ? O48 P7 O63 Mn6 -4.8(10) . . . . ? O50 P6 O39 Mn4 -52.7(5) . . . . ? O50 P6 O43 Mo6 31.6(5) . . . . ? O52 P8 O34 Mo1 49.3(4) . . . . ? O52 P8 O37 Mn4 -164.3(3) . . . . ? O52 P8 O31 Mn3 8.7(5) . . . . ? O56 P1 O36 Mo1 17.4(3) . . . . ? O56 P1 O36 Mo9 -135.9(3) . . . . ? O56 P1 O40 Mo4 133.5(3) . . . . ? O56 P1 O40 Mo8 -10.6(3) . . . . ? O56 P1 O46 Mn2 9.8(4) . . . . ? O56 P1 O46 Mn3 -152.0(3) . . . . ? O56 P1 O46 Mn1 126.1(4) . . . . ? O56 P1 O46 Mn6 -23.0(8) . . . . ? O58 P3 O23 Mo12 -15.4(5) . . . . ? O58 P3 O59 Mn2 157.5(3) . . . . ? O58 P3 O59 Mn3 -28.8(5) . . . . ? O58 P3 O59 Mn1 54.0(5) . . . . ? O58 P3 O59 Mn6 -170.3(8) . . . . ? O60 P2 O5 Mo2 22.4(5) . . . . ? O68 P5 O71 Mo4 28.7(5) . . . . ? O68 P5 O9 Mn1 -85.3(5) . . . . ? O71 P5 O68 Mo8 -32.6(5) . . . . ? O71 P5 O9 Mn1 41.2(5) . . . . ? O9 P5 O68 Mo8 94.3(4) . . . . ? O9 P5 O71 Mo4 -98.4(4) . . . . ? O37 P8 O34 Mo1 170.1(3) . . . . ? O37 P8 O52 Mo9 -162.4(3) . . . . ? O37 P8 O31 Mn3 -112.0(4) . . . . ? O39 P6 O50 Mo7 99.4(4) . . . . ? O39 P6 O43 Mo6 -95.8(4) . . . . ? O5 P2 O60 Mo3 -21.4(5) . . . . ? O41 P6 O50 Mo7 -143.1(4) . . . . ? O41 P6 O39 Mn4 -166.0(4) . . . . ? O41 P6 O43 Mo6 143.7(4) . . . . ? O43 P6 O50 Mo7 -27.7(5) . . . . ? O43 P6 O39 Mn4 74.4(5) . . . . ? O23 P3 O58 Mo10 9.7(5) . . . . ? O23 P3 O59 Mn2 -74.6(4) . . . . ? O23 P3 O59 Mn3 99.2(4) . . . . ? O23 P3 O59 Mn1 -178.1(3) . . . . ? O23 P3 O59 Mn6 -42.4(9) . . . . ? O51 P5 O68 Mo8 -145.2(4) . . . . ? O51 P5 O71 Mo4 144.0(4) . . . . ? O51 P5 O9 Mn1 155.2(4) . . . . ? O27 P2 O60 Mo3 -146.8(4) . . . . ? O27 P2 O5 Mo2 148.1(4) . . . . ? O55 P7 O48 Mo11 -149.4(3) . . . . ? O55 P7 O7 Mo5 157.8(4) . . . . ? O55 P7 O63 Mn2 -166.7(7) . . . . ? O55 P7 O63 Mn6 -126.3(9) . . . . ? O7 P7 O48 Mo11 -24.7(5) . . . . ? O7 P7 O55 Mn2 100.3(4) . . . 2_665 ? O7 P7 O63 Mn2 74.3(7) . . . . ? O7 P7 O63 Mn6 114.6(10) . . . . ? O57 P2 O60 Mo3 98.3(4) . . . . ? O57 P2 O5 Mo2 -94.3(4) . . . . ? O59 Mn3 O69A Mn1 36.3(5) . . . . ? O59 P3 O58 Mo10 137.7(4) . . . . ? O59 P3 O23 Mo12 -143.2(4) . . . . ? O61 P3 O58 Mo10 -106.8(4) . . . . ? O61 P3 O23 Mo12 100.0(5) . . . . ? O61 P3 O59 Mn2 42.7(4) . . . . ? O61 P3 O59 Mn3 -143.6(4) . . . . ? O61 P3 O59 Mn1 -60.8(4) . . . . ? O61 P3 O59 Mn6 74.9(9) . . . . ? O31 Mn3 O69A Mn1 -153.1(4) . . . . ? O31 P8 O34 Mo1 -72.7(4) . . . . ? O31 P8 O52 Mo9 78.3(4) . . . . ? O31 P8 O37 Mn4 -42.6(4) . . . . ? N1 C8 C30 C13 -177.6(9) . . . . ? N4 C6 C8 N1 0.8(8) . . . . ? N4 C6 C8 C30 -178.1(8) . . . . ? N4 C6 C26 C5 177.0(8) . . . . ? N6 C10 C18 N10 -0.7(8) . . . . ? N6 C10 C18 C34 179.1(7) . . . . ? N6 C10 C11 C3 -179.8(8) . . . . ? N8 C16 C22 C28 -178.0(8) . . . . ? O63 P7 O48 Mo11 91.6(4) . . . . ? O63 P7 O55 Mn2 -15.6(5) . . . 2_665 ? O63 P7 O7 Mo5 -85.2(5) . . . . ? N10 C18 C34 C35 -179.9(8) . . . . ? N5 C12 C16 N8 0.1(8) . . . . ? N5 C12 C16 C22 -177.5(7) . . . . ? N5 C12 C23 C25 177.4(9) . . . . ? N3 C14 C20 N7 0.5(8) . . . . ? N3 C14 C20 C19 -179.7(7) . . . . ? N3 C14 C21 C9 179.2(8) . . . . ? N7 C20 C19 C27 -179.5(8) . . . . ? C1 N1 C8 C6 -1.0(9) . . . . ? C1 N1 C8 C30 177.6(9) . . . . ? C1 N4 C6 C8 -0.3(8) . . . . ? C1 N4 C6 C26 -178.8(9) . . . . ? C4 N6 C10 C18 0.8(9) . . . . ? C4 N6 C10 C11 -179.9(9) . . . . ? C4 N10 C18 C10 0.3(8) . . . . ? C4 N10 C18 C34 -179.4(8) . . . . ? C6 N4 C1 N1 -0.4(9) . . . . ? C6 C8 C30 C13 0.9(13) . . . . ? C6 C26 C5 C13 0.5(14) . . . . ? C8 N1 C1 N4 0.9(10) . . . . ? C8 C6 C26 C5 -1.4(12) . . . . ? C8 C30 C13 C5 -1.8(15) . . . . ? C10 N6 C4 N10 -0.7(9) . . . . ? C10 C18 C34 C35 0.4(12) . . . . ? C10 C11 C3 C35 1.4(14) . . . . ? O33 Mn3 O69A Mn1 139.8(4) . . . . ? C12 N5 C24 N8 0.1(9) . . . . ? C12 C16 C22 C28 -1.2(12) . . . . ? C12 C23 C25 C28 0.3(16) . . . . ? C14 N3 C32 N7 0.5(9) . . . . ? C14 C20 C19 C27 0.9(12) . . . . ? C16 N8 C24 N5 0.0(9) . . . . ? C16 C12 C23 C25 -0.2(14) . . . . ? C16 C22 C28 C25 1.2(13) . . . . ? C18 N10 C4 N6 0.3(9) . . . . ? C18 C10 C11 C3 -0.6(12) . . . . ? C18 C34 C35 C3 0.4(14) . . . . ? C20 N7 C32 N3 -0.1(10) . . . . ? C20 C14 C21 C9 1.6(12) . . . . ? C20 C19 C27 C9 -0.3(14) . . . . ? C22 C28 C25 C23 -0.8(16) . . . . ? C24 N8 C16 C12 -0.1(8) . . . . ? C24 N8 C16 C22 177.2(8) . . . . ? C24 N5 C12 C16 -0.1(9) . . . . ? C24 N5 C12 C23 -178.1(9) . . . . ? C26 C6 C8 N1 179.5(7) . . . . ? C26 C6 C8 C30 0.7(12) . . . . ? C26 C5 C13 C30 1.1(16) . . . . ? C32 N3 C14 C20 -0.6(8) . . . . ? C32 N3 C14 C21 -178.5(8) . . . . ? C32 N7 C20 C14 -0.3(9) . . . . ? C32 N7 C20 C19 -180.0(9) . . . . ? C34 C35 C3 C11 -1.3(15) . . . . ? C21 C14 C20 N7 178.7(7) . . . . ? C21 C14 C20 C19 -1.6(12) . . . . ? C21 C9 C27 C19 0.4(14) . . . . ? C11 C10 C18 N10 180.0(7) . . . . ? C11 C10 C18 C34 -0.3(12) . . . . ? C23 C12 C16 N8 178.3(8) . . . . ? C23 C12 C16 C22 0.7(12) . . . . ? C27 C9 C21 C14 -1.0(12) . . . . ? C29 C17 C15 C7 0.0 . . . . ? C17 C29 C31 C2 0.0 . . . . ? C17 C15 C7 C2 0.0 . . . . ? C17 C15 C7 N2 -172.8(12) . . . . ? C15 C7 C2 C31 0.0 . . . . ? C15 C7 C2 N9 -172.2(9) . . . . ? C15 C7 N2 C33 172.2(12) . . . . ? C7 C2 C31 C29 0.0 . . . . ? C7 C2 N9 C33 -3.0(14) . . . . ? C7 N2 C33 N9 -0.4(19) . . . . ? C2 C7 N2 C33 -1.4(16) . . . . ? C2 N9 C33 N2 2.0(19) . . . . ? C31 C29 C17 C15 0.0 . . . . ? C31 C2 N9 C33 -173.7(10) . . . . ? N2 C7 C2 C31 174.7(9) . . . . ? N2 C7 C2 N9 2.5(10) . . . . ? N9 C2 C31 C29 169.7(12) . . . . ?