#------------------------------------------------------------------------------ #$Date: 2024-06-13 01:13:56 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292321 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571814.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_1571814 loop_ _publ_author_name 'He, Yan' 'Liu, Yang' 'Zheng, Huijuan' 'Xiang, Zhen' 'Zhou, Zheng' 'Geng, Fengting' 'Geng, Longlong' 'Dikarev, Evgeny V.' 'Han, Haixiang' _publ_section_title ; From cubane-assembled Mn-oxo clusters to monodispersed manganese oxide colloidal nanocrystals ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC01451K _journal_year 2024 _chemical_formula_moiety 'C48 H88 Mn18 N2 O48' _chemical_formula_sum 'C50 H96 Mn18 N2 O50' _chemical_formula_weight 2514.20 _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 geom _audit_creation_date 2024-01-12 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _audit_update_record ; 2024-01-12 deposited with the CCDC. 2024-06-11 downloaded from the CCDC. ; _cell_angle_alpha 106.181(3) _cell_angle_beta 99.194(4) _cell_angle_gamma 90.133(4) _cell_formula_units_Z 1 _cell_length_a 10.4312(5) _cell_length_b 13.1605(6) _cell_length_c 16.2948(8) _cell_measurement_reflns_used 3041 _cell_measurement_temperature 160 _cell_measurement_theta_max 70.532 _cell_measurement_theta_min 2.864 _cell_volume 2118.14(18) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 160 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1055 _diffrn_reflns_av_unetI/netI 0.0840 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 32244 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.628 _diffrn_reflns_theta_min 2.864 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 21.854 _exptl_absorpt_correction_T_max 0.3241 _exptl_absorpt_correction_T_min 0.2029 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1472 before and 0.0959 after correction. The Ratio of minimum to maximum transmission is 0.6260. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'dull brown' _exptl_crystal_colour_lustre dull _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.971 _exptl_crystal_description block _exptl_crystal_F_000 1260 _exptl_crystal_size_max 0.012 _exptl_crystal_size_mid 0.012 _exptl_crystal_size_min 0.009 _refine_diff_density_max 1.397 _refine_diff_density_min -1.464 _refine_diff_density_rms 0.132 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.928 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 518 _refine_ls_number_reflns 8321 _refine_ls_number_restraints 396 _refine_ls_restrained_S_all 0.926 _refine_ls_R_factor_all 0.1306 _refine_ls_R_factor_gt 0.0707 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1275P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1820 _refine_ls_wR_factor_ref 0.2192 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4404 _reflns_number_total 8321 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01451k2.cif _cod_data_source_block hh_CCDC1 _cod_database_code 1571814 _shelx_shelxl_version_number 2018/1 _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_max 0.828 _shelx_estimated_absorpt_t_min 0.779 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid bond restraints N1, C41, C46, C43, C38, C30 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints C48 \\sim O48 \\sim C22 \\sim O45 \\sim Mn18: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C48 \\sim C22 \\sim O45 \\sim O48: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C30 \\sim C38 \\sim C43 \\sim C46 \\sim C41 \\sim N1 \\sim Mn16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C48) = Uanis(C22) = Uanis(O48) = Uanis(O45) Uanis(O48) = Uanis(C22) = Uanis(O45) 4. Rigid body (RIGU) restrains Mn15, Mn18, O3, O31, O22, O42, O45, C27, C10, C15, C22, C26, C39, O48, C48 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5.a Aromatic/amide H refined with riding coordinates: C30(H30), C41(H41), C38(H38), C43(H43), C46(H46) 5.b Idealised Me refined as rotating group: C27(H27a,H27b,H27c), C10(H10a,H10b,H10c), C29(H29a,H29b,H29c), C15(H15a,H15b, H15c), C31(H31a,H31b,H31c), C18(H18a,H18b,H18c), C33(H33a,H33b,H33c), C35(H35a, H35b,H35c), C39(H39a,H39b,H39c), C34(H34a,H34b,H34c), C42(H42a,H42b,H42c), C45(H45a,H45b,H45c), C48(H48a,H48b,H48c) ; _smtbx_masks_special_details ; A solvent mask was calculated and 40 electrons were found in a volume of 188\%A^3^ in 1 void per unit cell. This is consistent with the presence of 2[CH3OH] per Asymmetric Unit which account for 36 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL hh_a.res in P-1 hh.res created by SHELXL-2018/1 at 15:41:27 on 12-Jan-2024 REM Old TITL H48b in P-1 REM SHELXT solution in P-1: R1 0.161, Rweak 0.012, Alpha 0.053 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C24 N4 O24 Mn9 CELL 1.54178 10.4312 13.1605 16.2948 106.181 99.194 90.133 ZERR 1 0.0005 0.0006 0.0008 0.003 0.004 0.004 LATT 1 SFAC C H Mn N O UNIT 50 96 18 2 50 SIMU C48 O48 C22 O45 Mn18 RIGU Mn15 Mn18 O3 O31 O22 O42 O45 C27 C10 C15 C22 C26 C39 O48 C48 SIMU C48 C22 O45 O48 SIMU C30 C38 C43 C46 C41 N1 Mn16 DELU N1 C41 C46 C43 C38 C30 SIMU 0.01 0.02 2 EADP C48 C22 O48 O45 EADP O48 C22 O45 L.S. 20 PLAN 8 SIZE 0.012 0.012 0.009 TEMP -113.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 acta REM REM REM WGHT 0.127500 FVAR 0.22722 MN9 3 0.369313 0.520941 0.446949 11.00000 0.03381 0.04134 = 0.03904 0.01229 0.00857 0.00281 MN5 3 0.396215 0.592506 0.632479 11.00000 0.03731 0.04594 = 0.03783 0.01150 0.00970 0.00333 MN11 3 0.344478 0.425456 0.250728 11.00000 0.04213 0.05068 = 0.04115 0.01242 0.00773 0.00666 MN8 3 0.382374 0.778124 0.533900 11.00000 0.04338 0.04474 = 0.04648 0.01448 0.01078 0.00597 MN13 3 0.347674 0.679969 0.330293 11.00000 0.04795 0.04883 = 0.04573 0.01752 0.01271 0.00849 MN12 3 0.353590 0.279540 0.352119 11.00000 0.04034 0.04807 = 0.05050 0.01093 0.00794 0.00334 MN15 3 0.377383 0.358948 0.557193 11.00000 0.03822 0.04413 = 0.05142 0.01702 0.00963 0.00312 MN16 3 0.422976 0.706141 0.828659 11.00000 0.05314 0.05606 = 0.04025 0.00848 0.01036 0.01088 MN18 3 0.383312 0.446413 0.788990 11.00000 0.05864 0.05837 = 0.08803 0.02690 0.01901 0.00994 O3 5 0.299442 0.486504 0.539773 11.00000 0.03414 0.04558 = 0.04360 0.01206 0.01497 0.00317 O25 5 0.277427 0.411433 0.351109 11.00000 0.03945 0.05075 = 0.04197 0.01165 0.00687 0.00297 O13 5 0.464874 0.323886 0.279481 11.00000 0.04115 0.04981 = 0.04540 0.00869 0.00791 0.00260 O27 5 0.476535 0.550409 0.367183 11.00000 0.03845 0.04477 = 0.04200 0.01500 0.01106 0.00200 O10 5 0.264144 0.653668 0.436887 11.00000 0.03804 0.05077 = 0.04656 0.01649 0.00901 0.00445 O29 5 0.288259 0.744475 0.633613 11.00000 0.04601 0.04726 = 0.04874 0.01417 0.01044 0.01263 O15 5 0.481001 0.617761 0.544363 11.00000 0.04198 0.04022 = 0.04281 0.01265 0.00936 0.00295 O31 5 0.489676 0.241133 0.563331 11.00000 0.04229 0.04583 = 0.05402 0.02113 0.01543 0.00031 O18 5 0.310645 0.570662 0.723570 11.00000 0.04337 0.05071 = 0.04616 0.01331 0.00978 -0.00028 O33 5 0.451685 0.433137 0.163765 11.00000 0.05067 0.06060 = 0.03968 0.01406 0.01020 0.01277 O22 5 0.266459 0.271284 0.450334 11.00000 0.03952 0.04936 = 0.06732 0.02078 0.01021 -0.00170 O35 5 0.247339 0.544237 0.238749 11.00000 0.04583 0.05745 = 0.04572 0.01430 0.00400 0.01041 O26 5 0.276085 0.894309 0.489676 11.00000 0.05651 0.04882 = 0.06094 0.01934 0.01581 0.01589 O37 5 0.455987 0.163242 0.363767 11.00000 0.05305 0.04605 = 0.06198 0.00766 0.00379 -0.00132 O30 5 0.246225 0.821400 0.345735 11.00000 0.06117 0.05255 = 0.05749 0.02009 0.01457 0.01548 O39 5 0.299960 0.812071 0.777464 11.00000 0.05674 0.04868 = 0.04710 0.00579 0.01046 0.01049 O34 5 0.203259 0.308204 0.167533 11.00000 0.05741 0.05190 = 0.06035 0.00328 -0.00565 0.00121 O41 5 0.208647 0.198972 0.250272 11.00000 0.05581 0.05079 = 0.06735 0.00590 -0.00310 -0.00393 O38 5 0.465620 0.679617 0.237552 11.00000 0.08734 0.08063 = 0.06677 0.03433 0.03763 0.02345 O43 5 0.312300 0.689479 0.920704 11.00000 0.07108 0.08737 = 0.06231 0.02366 0.02992 0.01733 O42 5 0.278953 0.515919 0.888873 11.00000 0.08399 0.09800 = 0.10018 0.05446 0.04733 0.03171 O45 5 0.274261 0.338412 0.648825 11.00000 0.12292 0.13124 = 0.14804 0.07239 0.07141 0.02415 N1 4 0.554148 0.833261 0.919111 11.00000 0.07378 0.06822 = 0.05968 0.01476 0.01891 0.02020 C3 1 0.264801 0.814994 0.701550 11.00000 0.04848 0.04574 = 0.04572 0.00960 0.01078 0.00916 C25 1 0.160540 0.229091 0.186340 11.00000 0.05576 0.04952 = 0.06796 0.00412 -0.00557 -0.00041 C13 1 0.225011 0.889464 0.413468 11.00000 0.06520 0.05146 = 0.06403 0.02388 0.01415 0.01642 C27 1 0.172440 0.567222 0.706137 11.00000 0.04314 0.07139 = 0.05570 0.02400 0.02100 0.00277 AFIX 137 H27A 2 0.143360 0.632209 0.692356 11.00000 -1.50000 H27B 2 0.137989 0.561275 0.757237 11.00000 -1.50000 H27C 2 0.140741 0.505811 0.656807 11.00000 -1.50000 AFIX 0 C10 1 0.430949 0.144965 0.568082 11.00000 0.05645 0.04515 = 0.07134 0.02138 0.02248 0.00528 AFIX 137 H10A 2 0.344452 0.132243 0.532179 11.00000 -1.50000 H10B 2 0.422977 0.151033 0.628358 11.00000 -1.50000 H10C 2 0.485215 0.085783 0.546960 11.00000 -1.50000 AFIX 0 C29 1 0.127009 0.647309 0.438472 11.00000 0.03922 0.07174 = 0.06635 0.02655 0.01082 0.00891 AFIX 137 H29A 2 0.082635 0.599990 0.383467 11.00000 -1.50000 H29B 2 0.092687 0.718065 0.446774 11.00000 -1.50000 H29C 2 0.112216 0.619537 0.486256 11.00000 -1.50000 AFIX 0 C15 1 0.129320 0.285635 0.441307 11.00000 0.03171 0.06861 = 0.08994 0.02415 0.01408 -0.00596 AFIX 137 H15A 2 0.111115 0.353055 0.428341 11.00000 -1.50000 H15B 2 0.099305 0.286283 0.495445 11.00000 -1.50000 H15C 2 0.083746 0.227383 0.393960 11.00000 -1.50000 AFIX 0 C31 1 0.189224 0.906336 0.686772 11.00000 0.08224 0.05731 = 0.05094 0.00855 0.01379 0.02636 AFIX 137 H31A 2 0.213408 0.925000 0.636915 11.00000 -1.50000 H31B 2 0.208629 0.967235 0.738416 11.00000 -1.50000 H31C 2 0.096033 0.886723 0.675285 11.00000 -1.50000 AFIX 0 C18 1 0.112510 0.536107 0.205465 11.00000 0.04608 0.09415 = 0.08121 0.01684 -0.00361 0.01475 AFIX 137 H18A 2 0.098598 0.501216 0.142983 11.00000 -1.50000 H18B 2 0.078495 0.607125 0.216072 11.00000 -1.50000 H18C 2 0.067166 0.494357 0.234313 11.00000 -1.50000 AFIX 0 C33 1 0.383620 0.437008 0.079806 11.00000 0.08309 0.07745 = 0.04457 0.01713 0.01145 0.02588 AFIX 137 H33A 2 0.327090 0.372863 0.053177 11.00000 -1.50000 H33B 2 0.446973 0.441354 0.042362 11.00000 -1.50000 H33C 2 0.330843 0.499420 0.087196 11.00000 -1.50000 AFIX 0 C22 1 0.197064 0.275812 0.666043 11.00000 0.12292 0.13124 = 0.14804 0.07239 0.07141 0.02415 C35 1 0.039242 0.168956 0.130560 11.00000 0.06261 0.06288 = 0.08604 -0.00094 -0.00561 -0.00843 AFIX 137 H35A 2 -0.037618 0.202955 0.151230 11.00000 -1.50000 H35B 2 0.038850 0.095767 0.133938 11.00000 -1.50000 H35C 2 0.037774 0.169119 0.070312 11.00000 -1.50000 AFIX 0 C26 1 0.255665 0.608959 0.926692 11.00000 0.07076 0.10502 = 0.07000 0.04464 0.03140 0.03250 C37 1 0.481838 0.718462 0.178430 11.00000 0.12875 0.09416 = 0.07244 0.05143 0.05637 0.05012 O46 5 0.563319 0.677133 0.134416 11.00000 0.18940 0.12045 = 0.11467 0.07212 0.09682 0.07760 C30 1 0.605474 0.902476 0.891617 11.00000 0.09452 0.06906 = 0.09635 0.02213 0.01065 0.01280 AFIX 43 H30 2 0.587094 0.895695 0.831269 11.00000 -1.20000 AFIX 0 C39 1 0.156269 0.626068 0.985737 11.00000 0.06813 0.14143 = 0.09199 0.05708 0.03781 0.02851 AFIX 137 H39A 2 0.192108 0.677117 1.041201 11.00000 -1.50000 H39B 2 0.133530 0.558646 0.995621 11.00000 -1.50000 H39C 2 0.078239 0.653616 0.958959 11.00000 -1.50000 AFIX 0 C34 1 0.128409 0.971444 0.401092 11.00000 0.10891 0.09039 = 0.08783 0.01662 0.00366 0.06271 AFIX 137 H34A 2 0.050874 0.960497 0.425126 11.00000 -1.50000 H34B 2 0.103777 0.964590 0.339110 11.00000 -1.50000 H34C 2 0.167901 1.042434 0.431009 11.00000 -1.50000 AFIX 0 C41 1 0.580501 0.840978 1.003553 11.00000 0.09187 0.09661 = 0.06765 0.00136 0.01986 0.00923 AFIX 43 H41 2 0.544746 0.788727 1.024693 11.00000 -1.20000 AFIX 0 C38 1 0.688235 0.988952 0.945251 11.00000 0.09393 0.07549 = 0.11727 0.01141 0.01312 0.01484 AFIX 43 H38 2 0.724472 1.037574 0.920688 11.00000 -1.20000 AFIX 0 C43 1 0.714602 1.001579 1.028990 11.00000 0.08562 0.09135 = 0.11030 -0.00792 0.01190 0.00782 AFIX 43 H43 2 0.768227 1.059890 1.066479 11.00000 -1.20000 AFIX 0 C42 1 0.416336 0.060808 0.329076 11.00000 0.13242 0.05650 = 0.11548 0.01664 -0.04798 -0.00859 AFIX 137 H42A 2 0.488824 0.020020 0.307956 11.00000 -1.50000 H42B 2 0.344724 0.054263 0.280704 11.00000 -1.50000 H42C 2 0.386544 0.033441 0.373269 11.00000 -1.50000 AFIX 0 C45 1 0.402376 0.809081 0.163518 11.00000 0.17650 0.09429 = 0.08472 0.03719 0.03588 0.07025 AFIX 137 H45A 2 0.345815 0.785957 0.106909 11.00000 -1.50000 H45B 2 0.460600 0.868271 0.164838 11.00000 -1.50000 H45C 2 0.349029 0.831957 0.209108 11.00000 -1.50000 AFIX 0 C46 1 0.660077 0.924902 1.061634 11.00000 0.09942 0.11157 = 0.08747 -0.00811 0.01218 0.00328 AFIX 43 H46 2 0.677227 0.930382 1.121788 11.00000 -1.20000 AFIX 0 O48 5 0.225775 0.332876 0.757706 11.00000 0.12292 0.13124 = 0.14804 0.07239 0.07141 0.02415 C48 1 0.121985 0.189114 0.652005 11.00000 0.12292 0.13124 = 0.14804 0.07239 0.07141 0.02415 AFIX 137 H48A 2 0.059814 0.202582 0.692539 11.00000 -1.50000 H48B 2 0.176059 0.130986 0.660709 11.00000 -1.50000 H48C 2 0.074631 0.169743 0.592401 11.00000 -1.50000 AFIX 0 HKLF 4 REM hh_a.res in P-1 REM R1 = 0.0707 for 4404 Fo > 4sig(Fo) and 0.1306 for all 8321 data REM 518 parameters refined using 396 restraints END WGHT 0.1275 0.0000 REM Highest difference peak 1.397, deepest hole -1.464, 1-sigma level 0.132 Q1 1 0.5102 0.6233 0.5423 11.00000 0.05 0.85 Q2 1 0.4158 0.4453 0.7476 11.00000 0.05 0.84 Q3 1 0.4072 0.8568 0.7273 11.00000 0.05 0.72 Q4 1 0.4903 0.6373 0.1024 11.00000 0.05 0.70 Q5 1 0.2263 0.3017 0.6053 11.00000 0.05 0.60 Q6 1 0.4628 0.2958 0.2639 11.00000 0.05 0.59 Q7 1 0.3694 0.1191 0.4696 11.00000 0.05 0.55 Q8 1 0.1017 0.5583 0.3352 11.00000 0.05 0.55 ; _shelx_res_checksum 827 _shelx_hkl_file ; -2 0 0 498.65 13.30 -2 0 0 520.55 13.10 2 0 0 512.95 19.30 2 0 0 605.94 15.10 2 0 0 527.35 13.80 -3 0 0 1316.47 28.70 -3 0 0 1222.68 28.60 3 0 0 1238.68 29.20 3 0 0 1296.17 30.50 -4 0 0 1092.99 26.40 -4 0 0 989.80 61.19 -4 0 0 1126.99 26.00 4 0 0 1080.79 27.10 4 0 0 1060.89 28.10 -5 0 0 148.19 21.70 -5 0 0 131.09 9.10 -5 0 0 156.68 9.60 5 0 0 141.59 12.50 5 0 0 150.18 11.00 -6 0 0 -1.50 4.90 -6 0 0 -1.40 4.70 6 0 0 4.80 6.00 6 0 0 -2.20 13.30 6 0 0 -1.50 7.40 -7 0 0 102.19 9.00 -7 0 0 101.19 9.30 -7 0 0 89.29 8.20 7 0 0 87.69 7.60 7 0 0 92.79 6.70 7 0 0 84.59 12.90 7 0 0 102.69 12.50 7 0 0 113.99 11.90 7 0 0 97.29 9.70 -8 0 0 305.67 15.60 -8 0 0 304.07 16.10 -8 0 0 275.97 13.90 -8 0 0 236.38 16.70 8 0 0 275.97 10.30 8 0 0 286.57 11.90 8 0 0 289.57 17.30 8 0 0 252.47 17.40 -9 0 0 42.00 9.60 -9 0 0 62.79 10.00 9 0 0 40.60 11.30 9 0 0 65.79 11.70 9 0 0 40.40 6.20 -10 0 0 1.70 8.80 -10 0 0 3.20 9.20 -10 0 0 0.30 4.40 10 0 0 -21.00 11.90 10 0 0 8.30 5.50 -11 0 0 21.80 8.70 11 0 0 32.10 5.80 -12 0 0 15.40 6.50 12 0 0 16.30 4.40 12 -1 0 17.90 4.30 -12 1 0 6.10 7.80 11 -1 0 7.70 4.90 -11 1 0 10.00 8.80 10 -1 0 -2.50 9.80 10 -1 0 -2.20 5.00 -10 1 0 0.30 7.30 -10 1 0 -6.70 8.80 9 -1 0 144.19 17.70 9 -1 0 101.79 13.10 9 -1 0 124.09 9.80 -9 1 0 108.39 11.60 -9 1 0 77.39 8.50 -9 1 0 71.69 21.00 -9 1 0 96.79 10.80 8 -1 0 429.06 13.70 8 -1 0 420.96 20.80 8 -1 0 395.96 18.70 8 -1 0 415.86 23.50 -8 1 0 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7.30 6.50 -6 7 0 -1.00 5.50 -6 7 0 3.40 6.00 5 -7 0 54.19 11.00 5 -7 0 33.90 12.80 5 -7 0 53.99 4.40 5 -7 0 73.89 19.60 -5 7 0 63.09 7.10 -5 7 0 64.69 7.30 -5 7 0 27.80 35.50 4 -7 0 240.48 28.60 4 -7 0 189.18 23.30 4 -7 0 163.48 14.70 -4 7 0 142.49 30.80 -4 7 0 160.28 9.60 -4 7 0 167.08 9.50 3 -7 0 27.70 9.60 3 -7 0 29.70 9.70 -3 7 0 34.80 4.60 -3 7 0 51.79 5.10 -3 7 0 20.80 18.30 2 -7 0 47.90 11.00 -2 7 0 41.50 5.50 -2 7 0 61.79 5.90 -2 7 0 48.60 7.80 -2 7 0 30.90 17.10 1 -7 0 229.88 19.00 -1 7 0 184.38 7.90 -1 7 0 185.68 23.40 -1 7 0 208.68 7.30 0 -7 0 177.58 18.40 0 7 0 137.89 9.30 0 7 0 179.38 6.70 0 7 0 189.58 21.90 0 7 0 146.39 12.70 -1 -7 0 15.50 12.20 1 7 0 11.20 5.70 1 7 0 23.80 8.70 1 7 0 19.80 18.10 2 7 0 3.90 15.60 2 7 0 7.20 7.70 2 7 0 4.90 3.90 -3 -7 0 -0.40 4.20 3 7 0 -6.30 6.60 3 7 0 8.70 23.80 3 7 0 1.90 4.70 -4 -7 0 66.59 9.50 -4 -7 0 59.99 6.50 4 7 0 64.19 10.00 4 7 0 28.90 15.80 4 7 0 60.59 10.80 -5 -7 0 50.89 6.60 -5 -7 0 61.99 8.10 5 7 0 60.89 6.00 5 7 0 69.49 8.80 5 7 0 44.50 10.40 5 7 0 44.90 20.00 -6 -7 0 -2.40 8.20 -6 -7 0 0.10 5.50 6 7 0 11.80 7.80 6 7 0 -2.30 8.60 6 7 0 0.50 16.20 6 7 0 5.10 5.80 -7 -7 0 18.00 8.80 -7 -7 0 9.40 5.20 7 7 0 19.90 10.60 7 7 0 13.00 24.50 7 7 0 17.20 8.40 7 7 0 9.90 5.80 -8 -7 0 97.19 8.90 -8 -7 0 94.09 9.60 8 7 0 89.29 7.20 8 7 0 93.49 10.90 8 7 0 73.09 13.70 -9 -7 0 81.99 7.50 -9 -7 0 93.49 8.50 9 7 0 66.79 6.00 -10 -7 0 4.00 5.50 10 7 0 9.30 3.90 -11 -7 0 15.50 3.80 11 -8 0 -1.20 5.70 10 -8 0 5.20 7.20 10 -8 0 -0.60 8.20 -10 8 0 1.00 6.00 9 -8 0 4.90 3.30 9 -8 0 5.50 12.70 9 -8 0 0.10 9.60 -9 8 0 0.10 7.10 8 -8 0 6.10 13.70 8 -8 0 25.40 15.10 8 -8 0 6.50 9.80 8 -8 0 13.30 3.90 -8 8 0 11.80 8.20 -8 8 0 16.50 7.60 -8 8 0 8.20 8.40 7 -8 0 17.60 4.00 7 -8 0 26.20 15.30 7 -8 0 -5.30 14.60 7 -8 0 19.00 10.30 -7 8 0 25.80 8.30 -7 8 0 15.80 6.80 -7 8 0 16.90 7.70 6 -8 0 7.10 9.50 6 -8 0 1.60 16.90 6 -8 0 1.10 3.00 6 -8 0 5.00 12.30 -6 8 0 3.50 8.70 -6 8 0 1.60 7.20 -6 8 0 3.10 6.60 5 -8 0 141.69 18.80 5 -8 0 128.89 20.30 5 -8 0 110.09 21.70 -5 8 0 94.49 9.00 -5 8 0 122.49 10.70 4 -8 0 211.38 22.90 4 -8 0 180.78 16.20 4 -8 0 143.29 17.00 -4 8 0 186.68 10.50 -4 8 0 201.08 34.00 -4 8 0 184.68 11.10 3 -8 0 20.50 13.30 3 -8 0 45.30 13.80 3 -8 0 57.19 11.50 -3 8 0 52.49 10.30 -3 8 0 62.79 24.00 -3 8 0 46.70 5.50 2 -8 0 19.20 14.00 2 -8 0 12.70 12.00 2 -8 0 33.00 13.80 -2 8 0 27.80 4.90 -2 8 0 22.60 17.00 -2 8 0 26.70 4.30 1 -8 0 407.26 21.70 1 -8 0 367.96 24.50 -1 8 0 324.67 14.60 -1 8 0 430.56 36.10 -1 8 0 347.57 13.90 0 -8 0 245.08 20.50 0 -8 0 298.27 24.80 0 8 0 214.98 12.90 0 8 0 275.97 12.00 0 8 0 292.17 27.50 0 8 0 238.18 15.90 -1 -8 0 5.80 4.00 -1 -8 0 0.00 13.90 1 8 0 10.80 3.70 1 8 0 11.50 8.80 1 8 0 7.10 13.60 -2 -8 0 29.60 17.00 -2 -8 0 24.60 7.90 2 8 0 29.20 4.90 2 8 0 34.10 10.50 2 8 0 26.50 18.20 -3 -8 0 1.50 4.40 -3 -8 0 -13.80 15.80 -3 -8 0 5.70 5.30 3 8 0 0.30 4.80 3 8 0 -4.10 7.00 3 8 0 -2.50 16.40 -4 -8 0 13.80 6.50 -4 -8 0 33.70 6.40 4 8 0 38.10 23.70 4 8 0 21.20 6.50 4 8 0 27.40 9.00 -5 -8 0 23.60 7.50 -5 -8 0 14.70 7.80 5 8 0 23.10 7.70 5 8 0 21.30 18.70 5 8 0 22.40 10.20 5 8 0 13.00 8.20 -6 -8 0 -4.70 5.80 -6 -8 0 18.60 7.80 6 8 0 5.90 8.80 6 8 0 2.00 18.20 6 8 0 5.60 5.80 6 8 0 14.20 7.90 -7 -8 0 1.80 8.40 -7 -8 0 -0.70 15.90 7 8 0 -0.40 7.90 7 8 0 -24.70 22.80 7 8 0 7.80 10.00 -8 -8 0 61.69 5.90 -8 -8 0 83.59 8.50 8 8 0 66.89 6.30 -9 -8 0 112.09 8.40 -9 -8 0 128.39 7.70 9 8 0 110.19 8.00 -10 -8 0 8.20 3.80 -10 -8 0 7.00 6.80 10 8 0 7.10 3.30 10 -9 0 -1.00 7.60 10 -9 0 4.20 5.70 -10 9 0 -4.80 4.90 9 -9 0 15.10 8.20 9 -9 0 13.70 12.30 8 -9 0 39.20 9.70 8 -9 0 41.80 15.20 -8 9 0 56.09 7.90 7 -9 0 24.80 11.30 7 -9 0 24.10 27.30 7 -9 0 32.00 20.50 -7 9 0 47.30 9.10 -7 9 0 37.10 7.50 -7 9 0 33.00 12.50 6 -9 0 4.80 13.60 6 -9 0 2.90 14.00 6 -9 0 5.90 9.50 -6 9 0 5.10 6.00 -6 9 0 9.00 7.30 -6 9 0 22.00 8.10 5 -9 0 10.50 13.70 5 -9 0 12.20 15.70 5 -9 0 2.30 10.20 -5 9 0 12.80 7.20 -5 9 0 8.00 6.00 4 -9 0 23.60 12.90 4 -9 0 58.29 12.10 4 -9 0 12.50 24.00 -4 9 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16.00 6 9 0 8.40 7.40 6 9 0 -11.50 18.30 6 9 0 3.40 6.80 6 9 0 4.60 9.00 -7 -9 0 2.70 5.80 -7 -9 0 -1.40 15.00 -7 -9 0 -4.80 6.10 7 9 0 4.60 5.20 -8 -9 0 -1.40 5.10 -8 -9 0 4.20 4.40 -8 -9 0 3.00 12.20 8 9 0 7.30 4.70 -9 -9 0 -0.70 7.90 9 9 0 -3.80 3.70 10 9 0 0.50 2.20 10 -10 0 3.40 4.30 10 -10 0 -1.70 7.30 -10 10 0 -2.80 3.70 9 -10 0 -6.70 8.90 9 -10 0 1.30 6.60 -9 10 0 1.40 5.30 8 -10 0 3.90 7.30 8 -10 0 8.60 12.20 -8 10 0 14.40 8.40 7 -10 0 3.20 12.10 7 -10 0 -2.40 8.50 -7 10 0 17.80 6.90 6 -10 0 28.40 22.10 6 -10 0 16.10 18.00 6 -10 0 18.20 10.70 -6 10 0 20.60 6.40 5 -10 0 49.40 16.90 5 -10 0 38.90 16.50 5 -10 0 58.69 11.10 -5 10 0 42.10 9.90 4 -10 0 10.80 9.90 4 -10 0 0.90 13.60 4 -10 0 -19.50 13.10 -4 10 0 7.90 8.50 3 -10 0 -5.60 9.90 3 -10 0 15.70 16.30 3 -10 0 1.20 14.10 -3 10 0 -5.70 8.00 -3 10 0 20.90 30.70 2 -10 0 13.40 13.80 2 -10 0 2.60 14.50 2 -10 0 2.00 10.30 -2 10 0 -4.10 9.10 -2 10 0 17.10 23.90 1 -10 0 16.40 12.50 1 -10 0 9.90 4.50 1 -10 0 -4.00 14.80 1 -10 0 5.40 13.10 -1 10 0 12.60 10.20 -1 10 0 6.90 24.10 0 -10 0 4.80 15.90 0 -10 0 27.90 13.60 0 -10 0 27.60 5.30 0 10 0 31.40 23.40 0 10 0 19.00 9.30 -1 -10 0 -6.30 13.30 -1 -10 0 -1.90 9.50 1 10 0 12.90 26.70 1 10 0 12.10 8.10 -2 -10 0 53.89 6.70 -2 -10 0 59.19 17.50 2 10 0 49.00 9.10 2 10 0 34.50 27.00 -3 -10 0 38.00 8.00 -3 -10 0 61.49 17.80 3 10 0 65.49 22.10 3 10 0 17.70 16.60 3 10 0 33.60 7.50 -4 -10 0 -2.60 9.00 -4 -10 0 -0.30 16.00 4 10 0 10.60 6.10 4 10 0 12.40 5.50 4 10 0 10.60 18.90 4 10 0 0.20 8.50 -5 -10 0 -13.80 12.90 -5 -10 0 14.30 16.80 5 10 0 2.00 6.20 5 10 0 0.80 8.00 5 10 0 -1.50 28.00 5 10 0 3.60 12.10 -6 -10 0 12.80 7.50 -6 -10 0 8.60 14.40 6 10 0 2.90 5.30 -7 -10 0 0.90 5.10 -7 -10 0 0.10 11.20 7 10 0 0.30 4.70 -8 -10 0 -0.20 3.50 -8 -10 0 2.00 8.40 8 10 0 -1.90 3.90 -9 -10 0 -3.10 5.10 9 10 0 2.80 3.00 9 -11 0 0.90 5.10 9 -11 0 0.40 7.50 -9 11 0 11.90 4.20 8 -11 0 1.70 9.40 8 -11 0 -0.10 6.10 -8 11 0 5.70 5.30 7 -11 0 5.50 12.40 7 -11 0 0.40 7.40 -7 11 0 -1.20 6.00 6 -11 0 5.80 8.00 6 -11 0 8.90 14.10 -6 11 0 23.00 6.20 5 -11 0 6.20 13.90 5 -11 0 -2.90 8.40 5 -11 0 1.70 17.20 -5 11 0 17.10 10.40 4 -11 0 7.60 15.80 4 -11 0 52.89 18.70 4 -11 0 35.90 11.70 -4 11 0 41.40 11.20 3 -11 0 185.58 25.20 3 -11 0 156.48 16.50 -3 11 0 108.99 13.40 2 -11 0 75.79 13.70 2 -11 0 74.39 19.00 2 -11 0 130.89 23.00 1 -11 0 13.30 14.50 1 -11 0 17.60 12.40 1 -11 0 1.00 12.10 1 -11 0 21.80 5.10 -1 11 0 110.79 61.59 0 -11 0 6.30 12.70 0 -11 0 1.40 5.20 0 11 0 11.70 34.80 -1 -11 0 69.49 7.20 -1 -11 0 38.50 14.00 1 11 0 78.59 30.80 1 11 0 65.59 8.60 -2 -11 0 148.29 13.10 -2 -11 0 171.28 19.90 2 11 0 173.08 33.20 2 11 0 140.99 13.40 -3 -11 0 32.90 14.20 -3 -11 0 56.49 10.10 3 11 0 27.00 21.20 3 11 0 63.49 9.70 -4 -11 0 -10.30 11.40 -4 -11 0 2.60 13.00 4 11 0 -1.60 5.30 4 11 0 1.10 7.70 4 11 0 12.30 19.90 -5 -11 0 8.10 12.90 -5 -11 0 7.70 8.80 5 11 0 6.20 5.30 -6 -11 0 1.90 10.40 -6 -11 0 10.80 6.60 6 11 0 6.10 4.70 -7 -11 0 2.60 4.10 -7 -11 0 -2.60 7.90 7 11 0 3.00 4.10 -8 -11 0 0.40 2.50 -8 -11 0 -1.70 4.50 8 11 0 5.50 3.20 8 -12 0 8.40 5.60 8 -12 0 4.00 7.10 -8 12 0 21.50 4.40 7 -12 0 6.40 6.70 7 -12 0 2.60 9.70 -7 12 0 13.00 5.50 6 -12 0 90.09 17.00 6 -12 0 138.89 12.10 -6 12 0 110.29 12.30 5 -12 0 188.28 14.00 4 -12 0 8.00 14.30 4 -12 0 17.40 10.20 3 -12 0 187.88 16.40 3 -12 0 166.98 23.50 1 -12 0 81.19 8.90 1 -12 0 56.19 15.10 0 -12 0 2.30 13.40 0 -12 0 -0.10 7.50 0 12 0 -12.20 44.90 -1 -12 0 59.19 9.30 -1 -12 0 53.39 13.40 1 12 0 31.70 28.30 -2 -12 0 153.68 16.80 -2 -12 0 101.79 14.80 2 12 0 140.29 18.10 -3 -12 0 59.09 12.40 -3 -12 0 36.90 12.40 -4 -12 0 7.60 9.70 -4 -12 0 1.30 9.70 4 12 0 5.40 5.60 -5 -12 0 26.70 6.70 -5 -12 0 14.10 9.60 5 12 0 23.90 5.10 -6 -12 0 60.59 6.80 6 12 0 58.09 4.90 -7 -12 0 4.40 4.90 -7 -12 0 18.10 2.70 7 12 0 20.80 5.50 7 -13 0 5.00 4.70 7 -13 0 2.40 6.20 6 -13 0 23.20 6.50 6 -13 0 6.70 8.70 5 -13 0 42.50 8.30 5 -13 0 0.90 9.80 4 -13 0 -1.10 9.20 4 -13 0 7.30 7.20 3 -13 0 -1.00 8.80 3 -13 0 27.50 9.70 1 -13 0 69.29 11.30 0 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15.30 5.60 -6 -11 4 14.50 15.80 -6 -11 4 14.10 4.40 -6 -11 4 21.90 4.60 5 11 -4 18.30 5.80 5 11 -4 15.80 18.00 5 11 -4 27.00 8.50 -5 -11 4 22.30 16.60 -5 -11 4 22.70 4.70 -5 -11 4 37.80 5.80 4 11 -4 -13.00 6.60 4 11 -4 6.40 5.40 4 11 -4 5.90 10.60 -4 -11 4 1.70 16.80 -4 -11 4 4.20 3.80 -4 -11 4 1.00 6.10 3 11 -4 82.69 9.60 3 11 -4 66.19 6.60 3 11 -4 65.79 14.40 -3 -11 4 59.99 19.10 -3 -11 4 73.99 8.00 2 11 -4 161.88 22.90 2 11 -4 152.58 11.60 2 11 -4 191.78 12.60 -2 -11 4 198.88 23.80 -2 -11 4 170.68 13.20 1 11 -4 52.59 7.50 1 11 -4 31.00 15.00 -1 -11 4 25.20 14.60 0 11 -4 -12.50 14.70 0 11 -4 9.40 6.30 0 -11 4 17.00 13.20 -1 11 -4 -10.00 13.20 -1 11 -4 1.60 6.00 1 -11 4 1.30 11.70 -2 11 -4 -8.90 15.80 -2 11 -4 -3.10 6.20 2 -11 4 18.60 15.70 2 -11 4 2.60 10.50 2 -11 4 0.00 9.90 -3 11 -4 11.30 14.10 -3 11 -4 6.20 6.90 -3 11 -4 -1.50 8.90 3 -11 4 -5.40 15.50 3 -11 4 -3.30 11.10 3 -11 4 3.90 10.10 -4 11 -4 3.20 14.00 -4 11 -4 10.70 7.90 -4 11 -4 22.00 5.50 4 -11 4 -4.60 15.00 4 -11 4 1.00 9.00 4 -11 4 1.60 11.90 -5 11 -4 43.00 6.10 -5 11 -4 45.60 18.70 -5 11 -4 33.00 14.40 5 -11 4 16.50 13.00 5 -11 4 34.90 10.30 5 -11 4 38.50 18.60 -6 11 -4 54.19 6.70 6 -11 4 27.50 12.80 6 -11 4 39.60 8.80 -7 11 -4 -0.60 5.60 7 -11 4 8.60 7.70 7 -11 4 0.80 9.80 -8 11 -4 8.60 5.70 8 -11 4 7.70 6.40 8 -11 4 0.90 7.70 -9 11 -4 5.70 4.40 9 -11 4 4.50 6.30 9 -11 4 3.00 4.30 10 10 -4 2.70 1.80 -10 -10 4 5.40 6.20 9 10 -4 7.30 3.50 -9 -10 4 2.60 9.50 -9 -10 4 9.60 4.10 8 10 -4 6.20 4.80 -8 -10 4 10.00 13.20 -8 -10 4 5.80 8.40 7 10 -4 37.10 5.90 -7 -10 4 12.60 17.50 -7 -10 4 46.30 5.40 -7 -10 4 49.20 7.80 6 10 -4 48.80 14.00 6 10 -4 65.79 7.60 6 10 -4 54.09 15.00 -6 -10 4 20.50 20.10 -6 -10 4 57.29 9.10 -6 -10 4 66.89 8.10 5 10 -4 7.80 10.70 5 10 -4 -3.90 7.50 5 10 -4 2.70 5.80 -5 -10 4 17.50 19.60 -5 -10 4 7.70 5.50 -5 -10 4 4.40 7.20 4 10 -4 286.87 22.10 4 10 -4 298.67 12.90 4 10 -4 262.27 35.20 -4 -10 4 302.17 13.90 -4 -10 4 262.27 30.40 -4 -10 4 281.47 13.20 3 10 -4 457.25 28.00 3 10 -4 497.55 19.30 3 10 -4 474.95 15.90 -3 -10 4 592.64 27.30 -3 -10 4 487.65 36.20 -3 -10 4 467.25 17.20 2 10 -4 123.39 17.90 2 10 -4 96.69 9.40 -2 -10 4 106.69 24.60 -2 -10 4 88.49 7.10 1 10 -4 17.10 14.90 1 10 -4 8.70 6.60 -1 -10 4 -6.20 8.60 -1 -10 4 15.90 3.00 -1 -10 4 5.60 14.20 0 10 -4 197.48 20.90 0 10 -4 225.48 13.40 0 -10 4 215.18 21.20 -1 10 -4 279.37 14.30 -1 10 -4 274.27 25.80 1 -10 4 311.77 21.50 1 -10 4 187.18 21.30 -2 10 -4 54.19 8.30 -2 10 -4 57.99 15.00 2 -10 4 24.30 12.90 2 -10 4 52.29 15.90 2 -10 4 49.10 18.80 -3 10 -4 32.50 13.40 -3 10 -4 27.30 8.50 3 -10 4 18.80 15.40 3 -10 4 12.50 19.10 3 -10 4 29.70 2.80 3 -10 4 45.10 11.80 -4 10 -4 437.56 14.20 -4 10 -4 391.86 26.80 -4 10 -4 456.35 23.80 4 -10 4 436.16 22.20 4 -10 4 415.16 10.40 4 -10 4 394.16 32.90 4 -10 4 366.36 34.40 -5 10 -4 532.45 16.10 -5 10 -4 527.25 28.50 -5 10 -4 503.05 21.50 5 -10 4 493.75 22.90 5 -10 4 437.56 35.00 5 -10 4 516.15 12.30 -6 10 -4 44.80 27.50 -6 10 -4 92.99 8.00 -6 10 -4 68.19 11.80 6 -10 4 67.89 10.70 6 -10 4 68.69 27.10 6 -10 4 109.29 22.90 6 -10 4 103.99 5.40 -7 10 -4 27.00 6.90 7 -10 4 38.90 3.20 7 -10 4 39.40 17.00 7 -10 4 31.10 9.70 -8 10 -4 130.89 10.70 8 -10 4 108.69 13.00 -9 10 -4 25.80 6.10 9 -10 4 15.10 6.20 9 -10 4 9.40 8.10 -10 10 -4 -1.50 3.70 10 -10 4 -1.80 4.40 10 9 -4 4.60 2.70 -10 -9 4 5.10 8.50 -10 -9 4 6.30 4.50 9 9 -4 2.90 4.20 -9 -9 4 -8.20 9.30 8 9 -4 16.90 5.40 -8 -9 4 26.70 4.90 -8 -9 4 14.50 8.10 7 9 -4 118.19 19.00 7 9 -4 152.18 11.50 7 9 -4 75.19 21.80 -7 -9 4 138.09 10.90 -7 -9 4 129.09 11.80 6 9 -4 71.89 14.00 6 9 -4 96.49 7.60 6 9 -4 108.09 11.20 -6 -9 4 89.89 8.60 -6 -9 4 92.29 10.30 5 9 -4 -1.00 9.90 5 9 -4 -2.30 5.40 5 9 -4 -6.80 6.80 -5 -9 4 -14.10 7.70 -5 -9 4 -2.10 5.20 4 9 -4 309.57 16.20 4 9 -4 273.37 23.60 4 9 -4 284.17 12.10 -4 -9 4 287.07 13.10 -4 -9 4 281.37 14.70 3 9 -4 591.14 20.20 3 9 -4 555.44 30.20 3 9 -4 532.45 17.40 -3 -9 4 536.15 17.80 -3 -9 4 533.15 17.30 -3 -9 4 515.45 35.60 2 9 -4 195.88 12.80 2 9 -4 185.78 19.00 -2 -9 4 173.78 10.00 -2 -9 4 163.28 19.90 -2 -9 4 169.68 22.30 1 9 -4 108.09 18.00 1 9 -4 133.89 11.70 -1 -9 4 140.99 20.30 -1 -9 4 108.09 7.30 0 9 -4 1028.30 27.60 0 9 -4 920.91 37.10 0 -9 4 1038.00 38.00 -1 9 -4 565.24 19.50 -1 9 -4 601.14 29.20 1 -9 4 569.64 13.80 1 -9 4 643.44 27.80 1 -9 4 599.84 32.60 -2 9 -4 159.68 12.80 -2 9 -4 165.08 16.00 2 -9 4 159.28 19.80 2 -9 4 174.88 16.10 -3 9 -4 10.30 10.40 -3 9 -4 7.50 7.30 3 -9 4 6.80 2.80 3 -9 4 0.80 9.70 3 -9 4 0.90 12.70 -4 9 -4 252.87 20.20 -4 9 -4 272.57 17.40 -4 9 -4 262.47 11.20 4 -9 4 276.87 8.60 4 -9 4 323.27 26.90 4 -9 4 308.67 21.10 -5 9 -4 474.55 21.60 -5 9 -4 443.16 15.40 -5 9 -4 416.86 31.10 5 -9 4 481.55 21.90 5 -9 4 432.66 31.50 5 -9 4 448.26 12.10 -6 9 -4 220.18 12.90 -6 9 -4 173.28 17.60 -6 9 -4 267.07 18.30 6 -9 4 235.28 17.10 6 -9 4 261.37 9.00 6 -9 4 256.47 25.10 -7 9 -4 5.10 9.20 -7 9 -4 0.90 6.40 -7 9 -4 5.00 12.50 7 -9 4 6.20 16.40 7 -9 4 -3.50 16.40 7 -9 4 2.80 3.90 7 -9 4 0.00 8.50 -8 9 -4 68.49 8.30 8 -9 4 67.79 11.40 8 -9 4 91.79 6.00 8 -9 4 49.70 18.60 -9 9 -4 30.10 10.00 9 -9 4 7.30 13.90 9 -9 4 6.90 6.90 9 -9 4 22.60 3.00 -10 9 -4 -0.40 4.60 10 -9 4 0.20 5.70 -11 -8 4 -2.30 3.70 -11 -8 4 -2.30 6.50 10 8 -4 -0.90 3.10 -10 -8 4 1.40 6.40 9 8 -4 3.60 4.80 -9 -8 4 -3.40 8.00 8 8 -4 35.90 6.10 8 8 -4 51.39 10.70 8 8 -4 29.80 14.50 -8 -8 4 45.40 9.90 -8 -8 4 48.20 5.70 7 8 -4 97.49 12.20 7 8 -4 76.79 7.40 7 8 -4 65.89 15.30 -7 -8 4 79.49 8.60 -7 -8 4 76.69 10.40 6 8 -4 15.30 11.10 6 8 -4 12.60 5.80 6 8 -4 16.00 8.10 -6 -8 4 15.70 8.90 -6 -8 4 18.30 5.20 5 8 -4 5.00 10.50 5 8 -4 6.40 7.40 5 8 -4 1.60 5.30 -5 -8 4 -1.10 4.70 -5 -8 4 10.30 7.90 4 8 -4 11.70 5.20 4 8 -4 13.20 6.90 4 8 -4 -4.10 11.30 -4 -8 4 17.80 7.40 -4 -8 4 10.10 5.30 3 8 -4 102.29 11.40 3 8 -4 94.99 16.00 -3 -8 4 88.89 20.10 -3 -8 4 80.39 7.50 2 8 -4 275.17 26.00 2 8 -4 324.17 15.40 -2 -8 4 321.77 27.30 1 8 -4 64.69 7.80 1 8 -4 42.80 14.70 -1 -8 4 29.40 15.90 0 8 -4 73.79 14.40 0 8 -4 89.69 8.10 0 -8 4 62.99 14.10 0 -8 4 52.99 18.30 -1 8 -4 125.89 11.00 -1 8 -4 139.69 14.10 1 -8 4 106.89 16.00 1 -8 4 110.29 14.70 -2 8 -4 54.09 10.50 -2 8 -4 63.49 8.00 2 -8 4 49.90 14.40 2 -8 4 60.09 12.40 -3 8 -4 72.49 10.30 -3 8 -4 37.00 9.80 3 -8 4 56.09 4.80 3 -8 4 37.50 13.50 3 -8 4 39.00 11.20 -4 8 -4 -7.40 6.60 -4 8 -4 10.30 8.80 -4 8 -4 6.10 5.00 4 -8 4 0.10 3.00 4 -8 4 12.70 12.60 4 -8 4 3.90 8.70 -5 8 -4 20.00 9.80 -5 8 -4 8.20 5.40 -5 8 -4 20.70 8.80 5 -8 4 19.20 11.50 5 -8 4 8.00 13.60 5 -8 4 13.00 3.90 -6 8 -4 52.79 14.10 -6 8 -4 16.70 11.70 -6 8 -4 41.80 7.10 6 -8 4 26.90 18.20 6 -8 4 45.10 11.00 6 -8 4 45.30 4.70 -7 8 -4 66.39 11.10 -7 8 -4 54.69 13.40 -7 8 -4 53.59 7.90 7 -8 4 43.60 11.10 7 -8 4 63.89 18.20 7 -8 4 73.19 5.50 -8 8 -4 8.00 7.50 8 -8 4 5.60 8.90 8 -8 4 5.90 4.20 -9 8 -4 6.30 7.20 9 -8 4 6.70 12.90 9 -8 4 0.80 7.00 9 -8 4 0.00 3.60 -10 8 -4 2.30 5.50 10 -8 4 -0.80 6.70 10 -8 4 0.00 2.80 -11 -7 4 1.00 5.60 10 7 -4 0.90 4.20 -10 -7 4 -3.10 7.50 9 7 -4 24.30 15.60 9 7 -4 4.90 5.10 -9 -7 4 5.10 8.60 8 7 -4 6.60 8.40 8 7 -4 8.40 13.20 8 7 -4 3.90 5.50 -8 -7 4 6.50 9.70 -8 -7 4 10.90 5.20 7 7 -4 2.00 7.80 7 7 -4 3.10 5.70 7 7 -4 -5.40 19.50 -7 -7 4 2.90 4.50 -7 -7 4 3.00 9.40 6 7 -4 10.00 10.70 6 7 -4 -3.50 7.10 6 7 -4 1.30 5.40 5 7 -4 7.00 10.30 5 7 -4 6.00 5.10 5 7 -4 -2.10 6.50 -5 -7 4 8.40 4.50 -5 -7 4 -2.20 7.70 4 7 -4 4.50 14.50 4 7 -4 0.00 6.60 4 7 -4 -3.80 30.40 -4 -7 4 5.50 16.70 -4 -7 4 5.60 7.20 -4 -7 4 -0.40 4.60 3 7 -4 31.10 21.70 3 7 -4 47.20 7.50 3 7 -4 37.00 14.00 -3 -7 4 49.80 8.50 2 7 -4 20.10 6.60 2 7 -4 42.50 24.10 2 7 -4 5.10 12.90 -2 -7 4 10.90 4.70 1 7 -4 16.10 6.10 1 7 -4 12.20 12.40 0 7 -4 59.39 12.90 0 7 -4 94.39 8.20 0 -7 4 60.29 13.20 -1 7 -4 20.00 6.10 -1 7 -4 34.90 9.70 1 -7 4 21.00 11.50 -2 7 -4 4.20 7.80 -2 7 -4 -3.20 5.80 2 -7 4 -11.10 10.30 -3 7 -4 7.10 7.20 -3 7 -4 2.80 6.30 3 -7 4 10.10 11.00 -4 7 -4 11.10 7.60 -4 7 -4 -2.90 7.80 4 -7 4 0.30 2.90 4 -7 4 3.70 8.20 4 -7 4 -4.40 9.40 -5 7 -4 64.09 6.30 -5 7 -4 87.89 9.80 -5 7 -4 61.29 10.00 5 -7 4 77.99 6.10 5 -7 4 83.19 11.10 5 -7 4 85.89 14.40 -6 7 -4 7.30 7.60 -6 7 -4 -6.30 8.60 -6 7 -4 -0.60 6.10 6 -7 4 8.40 13.00 6 -7 4 5.40 3.60 6 -7 4 6.00 8.30 -7 7 -4 5.60 10.40 -7 7 -4 9.80 6.90 -7 7 -4 -2.50 7.70 7 -7 4 -2.30 13.90 7 -7 4 9.30 4.50 7 -7 4 1.90 9.90 -8 7 -4 -1.00 10.10 -8 7 -4 12.20 17.60 -8 7 -4 -5.60 11.90 8 -7 4 0.10 9.20 8 -7 4 0.00 4.50 -9 7 -4 -3.80 7.40 9 -7 4 0.90 8.00 9 -7 4 3.60 4.20 -10 7 -4 4.40 5.90 10 -7 4 2.30 9.70 10 -7 4 11.40 3.70 11 -7 4 1.60 5.20 11 -7 4 15.60 2.70 11 6 -4 8.70 4.20 -11 -6 4 11.60 7.00 10 6 -4 18.70 5.80 10 6 -4 13.40 3.90 -10 -6 4 36.60 8.90 9 6 -4 -1.70 9.90 9 6 -4 3.50 5.20 9 6 -4 1.20 6.30 -9 -6 4 18.50 9.60 8 6 -4 3.90 6.80 8 6 -4 -2.60 8.80 8 6 -4 4.30 12.90 8 6 -4 5.90 5.60 -8 -6 4 -8.90 9.80 -8 -6 4 4.90 5.10 7 6 -4 204.38 16.20 7 6 -4 204.38 11.40 7 6 -4 144.09 12.10 7 6 -4 150.98 18.00 -7 -6 4 178.88 13.90 -7 -6 4 177.18 9.80 -7 -6 4 216.58 17.30 6 6 -4 177.78 17.50 6 6 -4 230.38 15.30 6 6 -4 206.88 10.70 -6 -6 4 209.28 9.90 -6 -6 4 220.48 15.10 -6 -6 4 214.68 13.30 5 6 -4 18.20 17.00 5 6 -4 20.30 7.80 5 6 -4 28.40 11.10 5 6 -4 25.00 5.70 -5 -6 4 20.40 4.50 -5 -6 4 33.10 7.80 -5 -6 4 17.80 5.80 4 6 -4 -1.90 13.90 4 6 -4 26.60 11.60 4 6 -4 11.80 6.00 -4 -6 4 21.90 5.40 3 6 -4 33.70 11.20 3 6 -4 62.19 14.60 3 6 -4 79.29 7.90 -3 -6 4 78.29 6.90 2 6 -4 11.30 13.30 2 6 -4 -1.60 5.70 2 6 -4 1.90 11.00 -2 -6 4 0.50 4.10 1 6 -4 8.90 10.30 1 6 -4 20.10 6.20 1 6 -4 23.40 12.50 -1 -6 4 24.60 4.80 0 6 -4 48.30 6.90 0 6 -4 43.50 11.10 0 -6 4 46.30 5.50 0 -6 4 69.99 13.90 -1 6 -4 4.90 7.60 -1 6 -4 -4.00 5.30 1 -6 4 2.70 4.10 1 -6 4 7.50 10.90 -2 6 -4 90.09 8.70 -2 6 -4 73.19 7.30 2 -6 4 103.09 12.20 2 -6 4 65.49 8.10 -3 6 -4 201.58 11.90 -3 6 -4 199.78 13.10 3 -6 4 232.18 17.40 3 -6 4 189.78 11.20 -4 6 -4 29.40 6.90 -4 6 -4 15.20 6.90 4 -6 4 21.20 3.30 4 -6 4 42.60 10.40 -5 6 -4 2.70 6.30 -5 6 -4 0.50 4.80 -5 6 -4 3.30 7.10 5 -6 4 3.20 7.50 5 -6 4 -11.90 7.70 5 -6 4 1.40 3.20 5 -6 4 7.30 9.90 -6 6 -4 20.30 6.20 -6 6 -4 11.60 7.20 -6 6 -4 4.10 8.50 6 -6 4 26.50 4.40 6 -6 4 37.10 11.90 6 -6 4 13.20 8.30 -7 6 -4 -3.70 10.80 -7 6 -4 6.90 6.90 -7 6 -4 0.60 9.30 7 -6 4 16.20 12.90 7 -6 4 5.70 9.70 7 -6 4 6.30 4.30 -8 6 -4 12.10 7.70 -8 6 -4 5.00 12.40 -8 6 -4 10.00 8.50 8 -6 4 4.10 10.10 8 -6 4 13.10 5.00 -9 6 -4 0.20 7.60 9 -6 4 8.70 8.80 9 -6 4 2.00 4.60 -10 6 -4 1.20 6.10 10 -6 4 2.50 4.10 10 -6 4 6.00 10.70 11 -6 4 2.00 5.50 11 -6 4 -3.30 3.00 12 5 -4 -0.30 3.70 -12 -5 4 12.90 5.80 11 5 -4 26.70 5.00 -11 -5 4 28.20 8.10 10 5 -4 35.40 4.10 10 5 -4 48.70 6.80 -10 -5 4 38.80 9.60 9 5 -4 74.79 12.20 9 5 -4 81.09 13.00 9 5 -4 61.19 6.30 -9 -5 4 65.19 11.10 8 5 -4 -3.00 6.80 8 5 -4 -0.80 5.50 8 5 -4 -4.40 11.80 8 5 -4 6.00 9.00 -8 -5 4 -4.00 6.80 -8 -5 4 7.30 10.00 7 5 -4 399.66 14.00 7 5 -4 356.56 15.20 7 5 -4 401.06 19.40 7 5 -4 346.47 24.50 -7 -5 4 364.26 19.20 -7 -5 4 387.56 17.20 -7 -5 4 376.76 12.70 6 5 -4 626.74 23.00 6 5 -4 568.24 34.80 6 5 -4 710.03 18.40 -6 -5 4 606.24 21.30 -6 -5 4 674.73 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18.90 9.10 6 -5 4 27.30 9.80 6 -5 4 26.90 4.30 6 -5 4 19.20 23.40 -7 5 -4 30.70 9.80 -7 5 -4 43.50 9.30 -7 5 -4 20.40 9.80 -7 5 -4 12.90 6.60 7 -5 4 19.20 10.00 7 -5 4 24.50 4.50 7 -5 4 31.40 12.00 -8 5 -4 5.40 10.80 -8 5 -4 2.20 7.30 -8 5 -4 -4.20 7.20 -8 5 -4 -1.50 8.00 8 -5 4 15.40 10.10 8 -5 4 0.00 4.70 -9 5 -4 -2.70 7.20 -9 5 -4 -15.50 7.70 -9 5 -4 0.50 9.30 9 -5 4 3.80 8.90 9 -5 4 2.10 4.70 -10 5 -4 -2.00 7.60 -10 5 -4 3.90 5.80 10 -5 4 -0.80 4.20 11 -5 4 11.50 3.60 11 -5 4 -0.10 6.60 12 4 -4 10.40 3.90 -12 -4 4 13.70 6.10 11 4 -4 8.00 4.80 -11 -4 4 12.20 7.90 10 4 -4 55.09 7.30 -10 -4 4 44.00 10.30 9 4 -4 59.69 11.50 9 4 -4 52.99 5.90 9 4 -4 60.19 8.00 -9 -4 4 51.49 10.00 -9 -4 4 48.10 11.00 8 4 -4 4.90 11.70 8 4 -4 9.10 5.40 8 4 -4 16.70 9.00 8 4 -4 6.70 6.70 -8 -4 4 9.30 10.20 -8 -4 4 47.20 42.20 -8 -4 4 2.00 7.50 7 4 -4 -0.20 5.90 7 4 -4 -12.60 10.00 7 4 -4 3.90 5.10 7 4 -4 -7.20 6.60 -7 -4 4 -1.10 3.70 -7 -4 4 8.50 6.30 -7 -4 4 -1.20 8.70 -7 -4 4 6.80 6.60 6 4 -4 -17.70 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34.70 7.20 -2 3 -4 9.00 4.50 -2 3 -4 3.50 5.30 2 -3 4 8.50 5.80 2 -3 4 8.00 6.70 2 -3 4 5.40 5.00 2 -3 4 1.30 9.90 -3 3 -4 10.40 9.40 -3 3 -4 9.50 4.90 3 -3 4 10.20 6.00 3 -3 4 7.90 5.70 3 -3 4 12.70 7.40 -4 3 -4 7.60 5.40 -4 3 -4 1.00 5.30 4 -3 4 -1.60 5.40 4 -3 4 8.40 8.50 4 -3 4 3.20 6.20 -5 3 -4 18.70 6.60 -5 3 -4 35.10 6.90 5 -3 4 42.60 7.30 5 -3 4 28.20 10.10 5 -3 4 20.10 7.40 -6 3 -4 20.30 5.70 -6 3 -4 17.70 5.40 -6 3 -4 25.30 8.00 -6 3 -4 17.30 6.70 6 -3 4 16.60 9.60 6 -3 4 25.70 4.60 6 -3 4 29.50 8.00 6 -3 4 31.00 9.00 -7 3 -4 0.00 6.50 -7 3 -4 8.20 9.10 -7 3 -4 0.90 6.40 -7 3 -4 9.30 6.50 7 -3 4 3.40 8.50 7 -3 4 10.10 4.60 7 -3 4 17.40 11.60 7 -3 4 0.80 9.50 -8 3 -4 12.80 8.40 -8 3 -4 4.70 11.20 -8 3 -4 9.60 7.30 -8 3 -4 10.60 7.50 8 -3 4 1.80 10.60 8 -3 4 9.40 4.80 8 -3 4 4.10 12.00 -9 3 -4 18.30 8.50 -9 3 -4 18.20 11.70 -9 3 -4 30.30 10.20 9 -3 4 20.40 7.90 -10 3 -4 0.30 7.70 10 -3 4 3.40 5.10 -11 3 -4 1.40 6.50 11 -3 4 6.60 4.10 11 -3 4 1.80 6.70 12 -3 4 27.00 3.50 12 2 -4 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4 4.30 4.80 -2 -2 4 6.10 6.50 1 2 -4 25.60 12.00 1 2 -4 11.80 5.60 -1 -2 4 14.30 6.90 -1 -2 4 3.90 4.70 0 -2 4 103.19 9.80 0 -2 4 68.49 8.40 -1 2 -4 -1.10 5.00 -1 2 -4 0.70 6.90 1 -2 4 -4.80 12.20 1 -2 4 5.60 4.70 1 -2 4 16.40 6.50 -2 2 -4 7.20 4.40 -2 2 -4 10.40 5.50 2 -2 4 3.40 5.10 2 -2 4 8.70 6.70 2 -2 4 13.50 10.60 -3 2 -4 14.20 5.60 -3 2 -4 13.10 5.00 3 -2 4 7.80 6.90 3 -2 4 19.20 5.90 3 -2 4 13.10 4.70 -4 2 -4 1.90 4.90 -4 2 -4 1.80 5.50 4 -2 4 3.00 4.60 4 -2 4 -3.70 7.30 4 -2 4 -4.10 5.60 -5 2 -4 73.09 8.30 -5 2 -4 65.99 7.60 5 -2 4 78.49 7.40 5 -2 4 53.49 8.00 5 -2 4 63.09 10.70 -6 2 -4 127.99 10.60 -6 2 -4 115.99 10.80 -6 2 -4 113.99 9.20 -6 2 -4 75.29 11.50 6 -2 4 110.79 13.90 6 -2 4 113.79 7.20 6 -2 4 106.69 12.80 6 -2 4 111.39 7.20 6 -2 4 131.69 10.00 6 -2 4 103.49 10.40 -7 2 -4 -6.00 8.70 -7 2 -4 -0.30 6.30 -7 2 -4 -8.70 6.50 -7 2 -4 9.00 6.50 7 -2 4 -4.90 8.10 7 -2 4 -6.50 7.40 7 -2 4 3.50 4.20 7 -2 4 4.30 10.00 7 -2 4 9.40 4.70 -8 2 -4 227.88 14.40 -8 2 -4 193.28 20.70 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5.70 8 8 -5 17.90 9.70 -8 -8 5 25.40 9.30 7 8 -5 58.69 14.90 7 8 -5 43.20 10.20 7 8 -5 42.40 6.40 -7 -8 5 36.70 10.30 -7 -8 5 27.30 5.40 6 8 -5 142.09 11.20 6 8 -5 129.59 12.50 6 8 -5 106.99 15.90 -6 -8 5 112.29 9.40 -6 -8 5 113.79 11.20 5 8 -5 108.79 11.60 5 8 -5 84.39 15.40 5 8 -5 93.99 7.50 -5 -8 5 104.39 10.40 -5 -8 5 117.99 8.80 4 8 -5 3.80 12.80 4 8 -5 28.80 7.60 4 8 -5 24.00 5.90 -4 -8 5 24.40 7.90 -4 -8 5 42.40 5.60 3 8 -5 0.20 6.70 3 8 -5 10.80 5.60 3 8 -5 7.40 14.00 -3 -8 5 3.00 4.50 -3 -8 5 2.80 6.80 2 8 -5 251.07 22.50 2 8 -5 264.27 14.90 -2 -8 5 227.78 25.30 -2 -8 5 216.28 12.10 1 8 -5 233.58 22.10 1 8 -5 274.87 14.40 -1 -8 5 247.58 24.10 0 8 -5 6.50 13.40 0 8 -5 10.50 6.40 0 -8 5 2.40 11.90 -1 8 -5 -2.80 6.40 -1 8 -5 3.70 11.60 1 -8 5 8.00 12.40 1 -8 5 8.10 10.20 -2 8 -5 8.20 20.50 -2 8 -5 13.90 7.10 2 -8 5 17.40 13.00 2 -8 5 5.80 9.00 2 -8 5 7.20 3.20 -3 8 -5 1.30 7.40 -3 8 -5 -1.10 4.00 -3 8 -5 5.80 9.90 3 -8 5 0.10 11.70 3 -8 5 4.00 8.70 3 -8 5 7.40 3.10 -4 8 -5 10.30 8.20 -4 8 -5 4.10 4.70 -4 8 -5 15.40 10.90 4 -8 5 6.80 3.30 4 -8 5 -6.50 12.50 4 -8 5 8.30 8.90 -5 8 -5 19.40 8.90 -5 8 -5 24.10 11.40 5 -8 5 24.20 14.10 5 -8 5 18.80 3.80 5 -8 5 16.50 9.20 -6 8 -5 17.80 6.70 -6 8 -5 18.80 9.60 -6 8 -5 2.20 11.20 6 -8 5 10.50 3.70 6 -8 5 17.00 16.40 6 -8 5 10.40 8.50 -7 8 -5 8.60 13.00 -7 8 -5 0.60 6.60 -7 8 -5 5.10 8.70 7 -8 5 3.00 4.20 7 -8 5 0.40 8.90 7 -8 5 13.70 19.70 -8 8 -5 2.90 7.10 8 -8 5 -3.00 4.10 8 -8 5 -10.20 8.00 -9 8 -5 6.20 6.90 9 -8 5 5.70 12.70 9 -8 5 -2.10 6.20 9 -8 5 4.60 3.80 -10 8 -5 2.70 4.70 10 -8 5 2.20 7.20 10 -8 5 5.60 2.80 -11 -7 5 1.90 5.80 10 7 -5 7.80 5.00 10 7 -5 3.10 4.70 -10 -7 5 4.90 7.30 9 7 -5 2.10 5.50 9 7 -5 4.70 4.90 -9 -7 5 11.20 8.60 8 7 -5 7.90 5.70 8 7 -5 34.80 14.90 8 7 -5 11.80 9.70 8 7 -5 29.10 10.60 -8 -7 5 31.00 10.10 7 7 -5 -8.70 7.30 7 7 -5 8.10 5.70 7 7 -5 -0.60 16.50 -7 -7 5 5.20 9.40 -7 -7 5 -0.10 4.40 6 7 -5 4.80 11.60 6 7 -5 13.20 8.20 6 7 -5 13.70 9.30 -6 -7 5 10.00 12.10 -6 -7 5 19.60 9.50 5 7 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5 -5 10 25.90 14.40 -6 5 -10 26.80 12.50 -6 5 -10 37.90 6.70 -6 5 -10 25.50 6.00 6 -5 10 30.60 5.40 -7 5 -10 13.60 6.60 -7 5 -10 8.20 4.60 7 -5 10 9.90 4.80 8 -5 10 3.40 4.20 -9 5 -10 9.80 5.00 9 -5 10 6.60 3.30 11 4 -10 0.40 3.80 -11 -4 10 3.10 6.60 10 4 -10 -1.00 5.00 -10 -4 10 1.80 9.30 9 4 -10 12.40 5.80 -9 -4 10 4.50 10.00 -9 -4 10 4.70 2.60 8 4 -10 80.39 13.90 8 4 -10 77.59 7.20 -8 -4 10 84.19 13.30 -8 -4 10 76.39 12.30 -8 -4 10 39.50 26.00 -8 -4 10 72.69 5.00 7 4 -10 37.80 16.40 7 4 -10 59.39 7.10 -7 -4 10 36.10 4.90 -7 -4 10 55.59 11.90 -7 -4 10 61.89 24.10 -7 -4 10 73.89 12.80 6 4 -10 9.80 5.80 6 4 -10 10.50 9.20 6 4 -10 5.40 3.20 -6 -4 10 1.50 10.30 -6 -4 10 9.20 4.80 -6 -4 10 7.90 8.60 -6 -4 10 8.90 18.40 -6 -4 10 -24.20 15.50 5 4 -10 6.70 3.40 5 4 -10 11.10 12.40 5 4 -10 1.00 8.30 5 4 -10 6.20 5.40 -5 -4 10 10.40 16.80 -5 -4 10 6.30 8.50 -5 -4 10 9.30 10.10 -5 -4 10 0.40 4.00 -5 -4 10 5.60 9.80 4 4 -10 34.40 5.10 4 4 -10 33.50 11.10 4 4 -10 28.00 14.60 4 4 -10 41.20 4.00 -4 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10 -6 8 0.6022 -0.1032 10 -6 9 -0.0126 -0.1934 10 -5 0 -0.1532 0.0097 10 -5 1 -0.3501 -0.0134 10 -5 2 -0.4879 0.0481 10 -5 3 -0.3334 0.0915 10 -5 4 -0.4244 -0.0168 10 -5 5 -0.9256 -0.0585 10 -5 6 -0.9495 0.2066 10 -5 7 -0.0344 0.4429 10 -5 8 0.8786 0.1570 10 -5 9 0.8139 -0.3672 10 -4 0 0.4151 0.0420 10 -4 1 0.4592 -0.0419 10 -4 2 0.0665 -0.1327 10 -4 3 0.1736 -0.1241 10 -4 4 0.5676 -0.1576 10 -4 5 0.0875 -0.2882 10 -4 6 -1.0722 -0.2321 10 -4 7 -1.4516 0.1137 10 -4 8 -0.5984 0.2810 10 -4 9 0.4309 -0.0950 10 -4 10 0.6898 -0.6002 10 -3 0 -0.9999 0.0401 10 -3 1 -0.3391 0.0689 10 -3 2 -0.3062 0.0011 10 -3 3 -0.2975 -0.0339 10 -3 4 0.4283 0.0054 10 -3 5 1.1174 -0.0297 10 -3 6 0.7805 -0.1322 10 -3 7 -0.2545 -0.0526 10 -3 8 -0.9583 0.2394 10 -3 9 -0.8868 0.4111 10 -3 10 -0.3948 0.2904 10 -2 0 -0.6185 0.0010 10 -2 1 -0.8018 0.0515 10 -2 2 -0.6343 0.0622 10 -2 3 -0.7126 0.0216 10 -2 4 -0.7184 0.0280 10 -2 5 -0.1599 0.0991 10 -2 6 0.8136 0.1190 10 -2 7 1.4778 0.0504 10 -2 8 1.3102 -0.0103 10 -2 9 0.6673 -0.0208 10 -2 10 0.3273 -0.0144 10 -1 0 1.9489 0.0432 10 -1 1 0.8845 0.0197 10 -1 2 0.5287 0.0363 10 -1 3 0.5069 0.0374 10 -1 4 -0.1492 -0.0365 10 -1 5 -1.2648 -0.1032 10 -1 6 -1.6143 -0.0574 10 -1 7 -0.8443 0.0686 10 -1 8 -0.0544 0.1556 10 -1 9 0.0060 0.1255 10 0 0 0.2981 0.0101 10 0 1 0.1076 -0.0663 10 0 2 0.0895 -0.1076 10 0 3 0.9094 -0.0291 10 0 4 1.5035 0.0390 10 0 5 0.9447 -0.0248 10 0 6 0.0449 -0.1381 10 0 7 -0.1369 -0.1617 10 0 8 -0.0580 -0.0841 10 0 9 -0.5538 0.0080 10 1 0 -0.2630 0.0479 10 1 1 -0.4985 0.0145 10 1 2 -0.8603 -0.0863 10 1 3 -0.6108 -0.1160 10 1 4 -0.0584 -0.0613 10 1 5 0.1336 -0.0200 10 1 6 0.2797 -0.0125 10 1 7 0.9443 -0.0038 10 1 8 1.5830 -0.0175 10 1 9 1.2821 -0.0830 10 2 0 -0.1960 0.0250 10 2 1 -0.3982 0.0659 10 2 2 -0.4323 0.0979 10 2 3 -0.3355 0.1456 10 2 4 -0.6165 0.1560 10 2 5 -1.3463 0.0759 10 2 6 -1.7133 0.0056 10 2 7 -1.1668 0.0713 10 2 8 -0.2789 0.1990 10 3 0 0.2949 -0.0512 10 3 1 -0.2852 -0.1326 10 3 2 -0.2111 -0.1724 10 3 3 0.3876 -0.0690 10 3 4 0.4675 0.0949 10 3 5 -0.1426 0.1372 10 3 6 -0.4437 0.0633 10 3 7 -0.0551 0.0570 10 4 0 1.1559 0.0701 10 4 1 0.7524 -0.0016 10 4 2 0.7026 -0.1300 10 4 3 0.9908 -0.2116 10 4 4 0.4416 -0.2202 10 4 5 -0.9183 -0.2312 10 4 6 -1.4522 -0.2566 10 4 7 -0.5157 -0.1960 10 5 0 -0.5236 -0.0091 10 5 1 -0.6319 -0.0153 10 5 2 0.2209 0.0205 10 5 3 1.8658 0.1053 10 5 4 2.3431 0.1261 10 5 5 0.9152 -0.0106 10 5 6 -0.6020 -0.2112 10 6 0 0.2122 -0.0731 10 6 1 -1.0901 -0.1892 10 6 2 -1.5647 -0.2856 10 6 3 -0.2977 -0.1711 10 6 4 1.1193 0.0684 10 6 5 1.0792 0.1610 10 7 0 0.5936 0.2794 10 7 1 0.2833 0.2733 10 7 2 -0.4945 0.0596 10 7 3 -0.4493 -0.1376 10 8 0 -0.5290 0.0259 10 8 1 -0.2803 0.2295 10 8 2 -0.2463 0.3056 10 9 0 -0.2306 -0.3473 11 -8 0 0.0358 0.4860 11 -8 1 1.0378 0.2431 11 -8 2 0.7981 -0.0140 11 -8 3 0.2476 -0.0233 11 -7 0 -0.9263 0.0497 11 -7 1 -0.2835 0.1792 11 -7 2 -0.0051 0.0608 11 -7 3 -0.1367 -0.0934 11 -7 4 -0.1537 0.0069 11 -7 5 0.1068 0.2578 11 -6 0 -0.3605 -0.1768 11 -6 1 -0.2416 -0.0074 11 -6 2 0.0237 0.0917 11 -6 3 -0.0065 -0.0095 11 -6 4 -0.4803 -0.0446 11 -6 5 -0.8606 0.2754 11 -5 2 -0.2740 -0.0689 11 -5 3 0.7270 -0.1269 11 -5 4 0.8368 -0.3359 11 -5 5 -0.2040 -0.3557 11 -5 6 -0.9381 0.0194 11 -5 7 -0.5504 0.3550 11 -4 1 -0.7119 0.0504 11 -4 2 -1.4596 -0.0062 11 -4 3 -0.4138 0.0158 11 -4 4 1.0377 -0.0860 11 -4 5 0.9331 -0.3463 11 -4 6 -0.2036 -0.4274 11 -4 7 -0.6633 -0.1641 11 -3 0 0.6006 -0.0389 11 -3 1 0.1257 0.0169 11 -3 2 -1.3763 -0.0066 11 -3 3 -1.7564 0.0832 11 -3 4 -0.5526 0.3056 11 -3 5 0.5129 0.4012 11 -3 6 0.4571 0.2608 11 -3 7 -0.0115 0.1165 11 -2 0 1.3908 0.0083 11 -2 1 1.6449 0.0151 11 -2 2 0.7923 -0.0842 11 -2 3 -0.3794 -0.2491 11 -2 4 -0.7536 -0.2582 11 -2 5 -0.3138 -0.0351 11 -2 6 0.3525 0.2175 11 -2 7 0.8087 0.2975 11 -1 0 0.6209 0.0817 11 -1 1 1.0869 0.0969 11 -1 2 1.3258 0.1491 11 -1 3 0.9722 0.0792 11 -1 4 0.0346 -0.1770 11 -1 5 -0.8619 -0.4107 11 -1 6 -0.9570 -0.3966 11 -1 7 -0.3699 -0.1654 11 0 0 -0.9203 -0.0649 11 0 1 -0.6125 -0.1600 11 0 2 0.1686 -0.1222 11 0 3 1.1240 0.0740 11 0 4 1.2987 0.1715 11 0 5 0.6393 0.0285 11 0 6 0.2621 -0.1943 11 0 7 0.6581 -0.3035 11 1 0 -0.4760 0.1423 11 1 1 -0.9526 0.0890 11 1 2 -0.9194 0.0019 11 1 3 -0.2485 0.0373 11 1 4 0.0924 0.1253 11 1 5 -0.3355 0.1407 11 1 6 -0.5720 0.1281 11 2 0 -0.4882 -0.0326 11 2 1 -1.0138 -0.0241 11 2 2 -1.0803 0.0460 11 2 3 -0.4556 0.2061 11 2 4 -0.0606 0.2910 11 2 5 -0.5226 0.1809 11 2 6 -1.1787 0.0527 11 3 0 1.0859 -0.0312 11 3 1 0.2815 -0.2454 11 3 2 -0.3442 -0.3737 11 3 3 -0.2470 -0.2501 11 3 4 0.0674 -0.0262 11 3 5 0.1422 0.0199 11 4 0 1.0280 0.0949 11 4 1 1.2900 0.0326 11 4 2 1.1829 -0.0852 11 4 3 0.8797 -0.1276 11 4 4 0.1051 -0.0994 11 5 0 -1.4987 -0.1884 11 5 1 -1.0035 -0.2752 11 5 2 0.1087 -0.2071 11 5 3 1.3849 -0.0008 11 6 0 -0.3453 0.2592 11 6 1 -1.2760 -0.1019 11 6 2 -1.4865 -0.3671 11 7 0 0.6449 0.5728 12 -5 0 -0.6677 0.0518 12 -5 1 -1.1357 0.0095 12 -5 2 -0.3181 0.0222 12 -4 0 0.4882 0.0239 12 -4 1 -1.5280 0.0146 12 -4 2 -2.4366 0.0703 12 -4 3 -1.1483 0.2489 12 -3 0 2.2191 -0.1031 12 -3 1 1.0212 -0.1322 12 -3 2 -1.0398 -0.2480 12 -3 3 -1.4313 -0.1781 12 -3 4 -0.3722 0.1704 12 -2 0 1.7803 0.1799 12 -2 1 2.1906 0.2020 12 -2 2 1.0021 0.0235 12 -2 3 -0.1044 -0.3378 12 -2 4 -0.1302 -0.5583 12 -1 0 -0.3727 -0.1169 12 -1 1 0.6298 0.0090 12 -1 2 0.8142 0.2482 12 -1 3 0.3436 0.3010 12 -1 4 -0.2043 0.0311 12 0 0 -0.7705 -0.1135 12 0 1 -0.2728 -0.2978 12 0 2 0.5046 -0.2509 12 0 3 1.1118 0.0193 12 0 4 1.1055 0.2081 12 1 0 -0.6693 0.3217 12 1 1 -1.1108 0.2536 12 1 2 -0.9015 0.1411 12 1 3 -0.1714 0.1107 12 2 0 -0.2887 -0.1268 12 2 1 -1.0392 -0.0958 12 2 2 -1.2528 0.0320 12 3 0 1.4135 -0.1019 12 3 1 0.5177 -0.2834 12 4 0 0.6071 -0.0818 0 0 0 0.0 0.0 ; _shelx_fab_checksum 52964 _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 Mn9 Mn 0.36931(11) 0.52094(10) 0.44695(7) 0.0376(3) Uani 1 1 d . U . . . Mn5 Mn 0.39622(11) 0.59251(10) 0.63248(7) 0.0400(3) Uani 1 1 d . U . . . Mn11 Mn 0.34448(12) 0.42546(11) 0.25073(8) 0.0447(3) Uani 1 1 d . U . . . Mn8 Mn 0.38237(12) 0.77812(11) 0.53390(8) 0.0442(3) Uani 1 1 d . . . . . Mn13 Mn 0.34767(12) 0.67997(11) 0.33029(8) 0.0461(3) Uani 1 1 d . . . . . Mn12 Mn 0.35359(12) 0.27954(11) 0.35212(8) 0.0469(3) Uani 1 1 d . U . . . Mn15 Mn 0.37738(11) 0.35895(10) 0.55719(8) 0.0436(3) Uani 1 1 d . U . . . Mn16 Mn 0.42298(13) 0.70614(12) 0.82866(8) 0.0506(4) Uani 1 1 d . . . . . Mn18 Mn 0.38331(15) 0.44641(13) 0.78899(11) 0.0663(4) Uani 1 1 d . . . . . O3 O 0.2994(5) 0.4865(4) 0.5398(3) 0.0403(11) Uani 1 1 d . U . . . O25 O 0.2774(5) 0.4114(4) 0.3511(3) 0.0443(11) Uani 1 1 d . U . . . O13 O 0.4649(5) 0.3239(5) 0.2795(3) 0.0463(12) Uani 1 1 d . U . . . O27 O 0.4765(5) 0.5504(4) 0.3672(3) 0.0407(11) Uani 1 1 d . U . . . O10 O 0.2641(5) 0.6537(4) 0.4369(3) 0.0443(12) Uani 1 1 d . U . . . O29 O 0.2883(5) 0.7445(5) 0.6336(3) 0.0469(13) Uani 1 1 d . U . . . O15 O 0.4810(5) 0.6178(4) 0.5444(3) 0.0412(11) Uani 1 1 d . U . . . O31 O 0.4897(5) 0.2411(4) 0.5633(3) 0.0451(12) Uani 1 1 d . U . . . O18 O 0.3106(5) 0.5707(5) 0.7236(3) 0.0466(12) Uani 1 1 d . U . . . O33 O 0.4517(5) 0.4331(5) 0.1638(3) 0.0500(13) Uani 1 1 d . U . . . O22 O 0.2665(5) 0.2713(5) 0.4503(4) 0.0510(13) Uani 1 1 d . U . . . O35 O 0.2473(5) 0.5442(5) 0.2387(3) 0.0501(13) Uani 1 1 d . U . . . O26 O 0.2761(6) 0.8943(5) 0.4897(4) 0.0539(14) Uani 1 1 d . U . . . O37 O 0.4560(6) 0.1632(5) 0.3638(4) 0.0559(14) Uani 1 1 d . U . . . O30 O 0.2462(6) 0.8214(5) 0.3457(4) 0.0556(14) Uani 1 1 d . U . . . O39 O 0.3000(6) 0.8121(5) 0.7775(3) 0.0522(14) Uani 1 1 d . U . . . O34 O 0.2033(6) 0.3082(5) 0.1675(4) 0.0609(16) Uani 1 1 d . U . . . O41 O 0.2086(6) 0.1990(5) 0.2503(4) 0.0617(16) Uani 1 1 d . U . . . O38 O 0.4656(7) 0.6796(6) 0.2376(4) 0.0726(18) Uani 1 1 d . U . . . O43 O 0.3123(7) 0.6895(6) 0.9207(4) 0.0709(18) Uani 1 1 d . U . . . O42 O 0.2790(7) 0.5159(7) 0.8889(5) 0.085(2) Uani 1 1 d . U . . . O45 O 0.2743(10) 0.3384(9) 0.6488(7) 0.1217(16) Uani 1 1 d . U . . . N1 N 0.5541(8) 0.8333(7) 0.9191(5) 0.0670(19) Uani 1 1 d . U . . . C3 C 0.2648(8) 0.8150(7) 0.7015(5) 0.0470(17) Uani 1 1 d . U . . . C25 C 0.1605(9) 0.2291(8) 0.1863(7) 0.062(2) Uani 1 1 d . U . . . C13 C 0.2250(9) 0.8895(8) 0.4135(6) 0.0583(19) Uani 1 1 d . U . . . C27 C 0.1724(8) 0.5672(8) 0.7061(5) 0.054(2) Uani 1 1 d . U . . . H27A H 0.143360 0.632209 0.692356 0.081 Uiso 1 1 calc R U . . . H27B H 0.137989 0.561275 0.757237 0.081 Uiso 1 1 calc R U . . . H27C H 0.140741 0.505811 0.656807 0.081 Uiso 1 1 calc R U . . . C10 C 0.4309(9) 0.1450(7) 0.5681(6) 0.055(2) Uani 1 1 d . U . . . H10A H 0.344452 0.132243 0.532179 0.083 Uiso 1 1 calc R U . . . H10B H 0.422977 0.151033 0.628358 0.083 Uiso 1 1 calc R U . . . H10C H 0.485215 0.085783 0.546960 0.083 Uiso 1 1 calc R U . . . C29 C 0.1270(8) 0.6473(8) 0.4385(6) 0.057(2) Uani 1 1 d . U . . . H29A H 0.082635 0.599990 0.383467 0.086 Uiso 1 1 calc R U . . . H29B H 0.092687 0.718065 0.446774 0.086 Uiso 1 1 calc R U . . . H29C H 0.112216 0.619537 0.486256 0.086 Uiso 1 1 calc R U . . . C15 C 0.1293(7) 0.2856(8) 0.4413(7) 0.063(2) Uani 1 1 d . U . . . H15A H 0.111115 0.353055 0.428341 0.094 Uiso 1 1 calc R U . . . H15B H 0.099305 0.286283 0.495445 0.094 Uiso 1 1 calc R U . . . H15C H 0.083746 0.227383 0.393960 0.094 Uiso 1 1 calc R U . . . C31 C 0.1892(10) 0.9063(8) 0.6868(6) 0.065(2) Uani 1 1 d . U . . . H31A H 0.213408 0.925000 0.636915 0.097 Uiso 1 1 calc R U . . . H31B H 0.208629 0.967235 0.738416 0.097 Uiso 1 1 calc R U . . . H31C H 0.096033 0.886723 0.675285 0.097 Uiso 1 1 calc R U . . . C18 C 0.1125(9) 0.5361(10) 0.2055(7) 0.077(3) Uani 1 1 d . U . . . H18A H 0.098598 0.501216 0.142983 0.116 Uiso 1 1 calc R U . . . H18B H 0.078495 0.607125 0.216072 0.116 Uiso 1 1 calc R U . . . H18C H 0.067166 0.494357 0.234313 0.116 Uiso 1 1 calc R U . . . C33 C 0.3836(10) 0.4370(9) 0.0798(5) 0.068(3) Uani 1 1 d . U . . . H33A H 0.327090 0.372863 0.053177 0.102 Uiso 1 1 calc R U . . . H33B H 0.446973 0.441354 0.042362 0.102 Uiso 1 1 calc R U . . . H33C H 0.330843 0.499420 0.087196 0.102 Uiso 1 1 calc R U . . . C22 C 0.1971(16) 0.2758(14) 0.6660(12) 0.1217(16) Uani 1 1 d . U . . . C35 C 0.0392(10) 0.1690(9) 0.1306(7) 0.077(3) Uani 1 1 d . U . . . H35A H -0.037618 0.202955 0.151230 0.116 Uiso 1 1 calc R U . . . H35B H 0.038850 0.095767 0.133938 0.116 Uiso 1 1 calc R U . . . H35C H 0.037774 0.169119 0.070312 0.116 Uiso 1 1 calc R U . . . C26 C 0.2557(11) 0.6090(11) 0.9267(7) 0.076(2) Uani 1 1 d . U . . . C37 C 0.4818(13) 0.7185(10) 0.1784(7) 0.088(3) Uani 1 1 d . U . . . O46 O 0.5633(11) 0.6771(8) 0.1344(6) 0.125(3) Uani 1 1 d . U . . . C30 C 0.6055(12) 0.9025(10) 0.8916(9) 0.087(3) Uani 1 1 d . U . . . H30 H 0.587094 0.895695 0.831269 0.105 Uiso 1 1 calc R U . . . C39 C 0.1563(11) 0.6261(12) 0.9857(8) 0.093(4) Uani 1 1 d . U . . . H39A H 0.192108 0.677117 1.041201 0.139 Uiso 1 1 calc R U . . . H39B H 0.133530 0.558646 0.995621 0.139 Uiso 1 1 calc R U . . . H39C H 0.078239 0.653616 0.958959 0.139 Uiso 1 1 calc R U . . . C34 C 0.1284(12) 0.9714(10) 0.4011(8) 0.099(4) Uani 1 1 d . U . . . H34A H 0.050874 0.960497 0.425126 0.148 Uiso 1 1 calc R U . . . H34B H 0.103777 0.964590 0.339110 0.148 Uiso 1 1 calc R U . . . H34C H 0.167901 1.042434 0.431009 0.148 Uiso 1 1 calc R U . . . C41 C 0.5805(12) 0.8410(11) 1.0036(7) 0.089(3) Uani 1 1 d . U . . . H41 H 0.544746 0.788727 1.024693 0.107 Uiso 1 1 calc R U . . . C38 C 0.6882(13) 0.9890(11) 0.9453(10) 0.099(3) Uani 1 1 d . U . . . H38 H 0.724472 1.037574 0.920688 0.119 Uiso 1 1 calc R U . . . C43 C 0.7146(13) 1.0016(12) 1.0290(10) 0.104(3) Uani 1 1 d . U . . . H43 H 0.768227 1.059890 1.066479 0.124 Uiso 1 1 calc R U . . . C42 C 0.4163(14) 0.0608(10) 0.3291(9) 0.111(5) Uani 1 1 d . U . . . H42A H 0.488824 0.020020 0.307956 0.166 Uiso 1 1 calc R U . . . H42B H 0.344724 0.054263 0.280704 0.166 Uiso 1 1 calc R U . . . H42C H 0.386544 0.033441 0.373269 0.166 Uiso 1 1 calc R U . . . C45 C 0.4024(16) 0.8091(11) 0.1635(8) 0.114(5) Uani 1 1 d . U . . . H45A H 0.345815 0.785957 0.106909 0.172 Uiso 1 1 calc R U . . . H45B H 0.460600 0.868271 0.164838 0.172 Uiso 1 1 calc R U . . . H45C H 0.349029 0.831957 0.209108 0.172 Uiso 1 1 calc R U . . . C46 C 0.6601(13) 0.9249(12) 1.0616(9) 0.107(3) Uani 1 1 d . U . . . H46 H 0.677227 0.930382 1.121788 0.129 Uiso 1 1 calc R U . . . O48 O 0.2258(10) 0.3329(9) 0.7577(7) 0.1217(16) Uani 1 1 d . U . . . C48 C 0.1220(15) 0.1891(13) 0.6520(10) 0.1217(16) Uani 1 1 d . U . . . H48A H 0.059814 0.202582 0.692539 0.183 Uiso 1 1 calc R U . . . H48B H 0.176059 0.130986 0.660709 0.183 Uiso 1 1 calc R U . . . H48C H 0.074631 0.169743 0.592401 0.183 Uiso 1 1 calc R 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 Mn9 0.0338(6) 0.0413(7) 0.0390(6) 0.0123(5) 0.0086(4) 0.0028(5) Mn5 0.0373(6) 0.0459(8) 0.0378(6) 0.0115(5) 0.0097(5) 0.0033(5) Mn11 0.0421(7) 0.0507(8) 0.0411(6) 0.0124(6) 0.0077(5) 0.0067(6) Mn8 0.0434(7) 0.0447(8) 0.0465(7) 0.0145(6) 0.0108(5) 0.0060(5) Mn13 0.0480(7) 0.0488(8) 0.0457(6) 0.0175(6) 0.0127(5) 0.0085(6) Mn12 0.0403(7) 0.0481(8) 0.0505(7) 0.0109(6) 0.0079(5) 0.0033(5) Mn15 0.0382(6) 0.0441(8) 0.0514(7) 0.0170(6) 0.0096(5) 0.0031(5) Mn16 0.0531(8) 0.0561(9) 0.0403(6) 0.0085(6) 0.0104(6) 0.0109(6) Mn18 0.0586(9) 0.0584(10) 0.0880(11) 0.0269(9) 0.0190(8) 0.0099(7) O3 0.034(2) 0.046(3) 0.044(2) 0.012(2) 0.0150(19) 0.003(2) O25 0.039(3) 0.051(3) 0.042(2) 0.012(2) 0.007(2) 0.003(2) O13 0.041(3) 0.050(3) 0.045(3) 0.009(2) 0.008(2) 0.003(2) O27 0.038(3) 0.045(3) 0.042(3) 0.015(2) 0.011(2) 0.002(2) O10 0.038(3) 0.051(3) 0.047(3) 0.016(3) 0.009(2) 0.004(2) O29 0.046(3) 0.047(3) 0.049(3) 0.014(3) 0.010(2) 0.013(2) O15 0.042(3) 0.040(3) 0.043(2) 0.013(2) 0.009(2) 0.003(2) O31 0.042(3) 0.046(3) 0.054(3) 0.021(2) 0.015(2) 0.000(2) O18 0.043(3) 0.051(3) 0.046(3) 0.013(2) 0.010(2) 0.000(2) O33 0.051(3) 0.061(4) 0.040(3) 0.014(2) 0.010(2) 0.013(3) O22 0.040(3) 0.049(3) 0.067(3) 0.021(3) 0.010(2) -0.002(2) O35 0.046(3) 0.057(4) 0.046(3) 0.014(3) 0.004(2) 0.010(3) O26 0.057(3) 0.049(4) 0.061(3) 0.019(3) 0.016(3) 0.016(3) O37 0.053(3) 0.046(3) 0.062(3) 0.008(3) 0.004(3) -0.001(3) O30 0.061(3) 0.053(4) 0.057(3) 0.020(3) 0.015(3) 0.015(3) O39 0.057(3) 0.049(3) 0.047(3) 0.006(3) 0.010(2) 0.010(3) O34 0.057(3) 0.052(4) 0.060(3) 0.003(3) -0.006(3) 0.001(3) O41 0.056(3) 0.051(4) 0.067(4) 0.006(3) -0.003(3) -0.004(3) O38 0.087(4) 0.081(5) 0.067(4) 0.034(3) 0.038(3) 0.023(4) O43 0.071(4) 0.087(5) 0.062(4) 0.024(4) 0.030(3) 0.017(4) O42 0.084(4) 0.098(5) 0.100(5) 0.054(4) 0.047(4) 0.032(4) O45 0.123(3) 0.131(4) 0.148(3) 0.072(3) 0.071(3) 0.024(3) N1 0.074(5) 0.068(5) 0.060(4) 0.015(4) 0.019(3) 0.020(4) C3 0.048(4) 0.046(4) 0.046(4) 0.010(3) 0.011(3) 0.009(3) C25 0.056(4) 0.050(5) 0.068(4) 0.004(4) -0.006(4) 0.000(4) C13 0.065(4) 0.051(5) 0.064(4) 0.024(4) 0.014(4) 0.016(4) C27 0.043(4) 0.071(6) 0.056(5) 0.024(4) 0.021(4) 0.003(4) C10 0.056(5) 0.045(5) 0.071(5) 0.021(4) 0.022(4) 0.005(4) C29 0.039(4) 0.072(6) 0.066(5) 0.027(5) 0.011(4) 0.009(4) C15 0.032(4) 0.069(6) 0.090(6) 0.024(5) 0.014(4) -0.006(4) C31 0.082(6) 0.057(6) 0.051(5) 0.009(4) 0.014(4) 0.026(5) C18 0.046(5) 0.094(8) 0.081(6) 0.017(6) -0.004(5) 0.015(5) C33 0.083(7) 0.077(7) 0.045(4) 0.017(5) 0.011(4) 0.026(5) C22 0.123(3) 0.131(4) 0.148(3) 0.072(3) 0.071(3) 0.024(3) C35 0.063(6) 0.063(7) 0.086(7) -0.001(6) -0.006(5) -0.008(5) C26 0.071(5) 0.105(6) 0.070(5) 0.045(4) 0.031(4) 0.032(5) C37 0.129(6) 0.094(6) 0.072(5) 0.051(4) 0.056(5) 0.050(5) O46 0.189(8) 0.120(7) 0.115(6) 0.072(5) 0.097(5) 0.078(6) C30 0.095(6) 0.069(6) 0.096(5) 0.022(4) 0.011(5) 0.013(5) C39 0.068(6) 0.141(11) 0.092(7) 0.057(7) 0.038(5) 0.029(7) C34 0.109(9) 0.090(9) 0.088(7) 0.017(7) 0.004(7) 0.063(7) C41 0.092(6) 0.097(6) 0.068(4) 0.001(5) 0.020(5) 0.009(5) C38 0.094(6) 0.075(6) 0.117(6) 0.011(6) 0.013(6) 0.015(5) C43 0.086(6) 0.091(7) 0.110(6) -0.008(6) 0.012(6) 0.008(5) C42 0.132(10) 0.057(7) 0.115(9) 0.017(7) -0.048(8) -0.009(7) C45 0.177(12) 0.094(9) 0.085(8) 0.037(7) 0.036(8) 0.070(9) C46 0.099(7) 0.112(7) 0.087(6) -0.008(5) 0.012(5) 0.003(6) O48 0.123(3) 0.131(4) 0.148(3) 0.072(3) 0.071(3) 0.024(3) C48 0.123(3) 0.131(4) 0.148(3) 0.072(3) 0.071(3) 0.024(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 Mn9 Mn9 Mn5 54.60(4) 2_666 2_666 ? Mn5 Mn9 Mn9 62.92(4) . 2_666 ? Mn5 Mn9 Mn5 117.53(4) . 2_666 ? Mn5 Mn9 Mn11 175.07(6) . . ? Mn5 Mn9 Mn12 120.06(5) . . ? Mn5 Mn9 Mn15 93.66(5) . 2_666 ? Mn11 Mn9 Mn9 114.44(6) . 2_666 ? Mn11 Mn9 Mn5 60.00(4) . 2_666 ? Mn11 Mn9 Mn12 55.07(4) . . ? Mn11 Mn9 Mn15 88.27(4) . 2_666 ? Mn12 Mn9 Mn9 86.08(5) . 2_666 ? Mn12 Mn9 Mn5 58.23(4) . 2_666 ? Mn15 Mn9 Mn9 60.67(4) 2_666 2_666 ? Mn15 Mn9 Mn5 56.88(4) 2_666 2_666 ? Mn15 Mn9 Mn12 114.92(5) 2_666 . ? O3 Mn9 Mn9 81.71(15) . 2_666 ? O3 Mn9 Mn5 40.82(16) . . ? O3 Mn9 Mn5 123.32(16) . 2_666 ? O3 Mn9 Mn11 135.96(17) . . ? O3 Mn9 Mn12 87.91(17) . . ? O3 Mn9 Mn15 132.58(16) . 2_666 ? O3 Mn9 O27 167.4(2) . . ? O3 Mn9 O10 100.6(2) . . ? O3 Mn9 O15 81.7(2) . . ? O3 Mn9 O15 85.99(19) . 2_666 ? O25 Mn9 Mn9 121.21(17) . 2_666 ? O25 Mn9 Mn5 79.72(16) . 2_666 ? O25 Mn9 Mn5 139.34(16) . . ? O25 Mn9 Mn11 37.55(16) . . ? O25 Mn9 Mn12 35.68(16) . . ? O25 Mn9 Mn15 124.65(16) . 2_666 ? O25 Mn9 O3 98.5(2) . . ? O25 Mn9 O27 88.0(2) . . ? O25 Mn9 O10 101.7(2) . . ? O25 Mn9 O15 172.1(2) . . ? O25 Mn9 O15 82.8(2) . 2_666 ? O27 Mn9 Mn9 85.70(15) . 2_666 ? O27 Mn9 Mn5 47.13(15) . 2_666 ? O27 Mn9 Mn5 131.43(16) . . ? O27 Mn9 Mn11 50.76(15) . . ? O27 Mn9 Mn12 91.32(16) . . ? O27 Mn9 Mn15 37.79(15) . 2_666 ? O27 Mn9 O10 88.4(2) . . ? O27 Mn9 O15 84.19(19) . 2_666 ? O10 Mn9 Mn9 136.41(16) . 2_666 ? O10 Mn9 Mn5 135.56(15) . 2_666 ? O10 Mn9 Mn5 90.46(15) . . ? O10 Mn9 Mn11 94.09(15) . . ? O10 Mn9 Mn12 137.27(15) . . ? O10 Mn9 Mn15 89.74(15) . 2_666 ? O10 Mn9 O15 171.30(19) . 2_666 ? O15 Mn9 Mn9 38.46(12) 2_666 2_666 ? O15 Mn9 Mn9 50.90(15) . 2_666 ? O15 Mn9 Mn5 37.34(12) 2_666 2_666 ? O15 Mn9 Mn5 93.48(15) . 2_666 ? O15 Mn9 Mn5 90.95(12) 2_666 . ? O15 Mn9 Mn5 41.20(15) . . ? O15 Mn9 Mn11 84.84(12) 2_666 . ? O15 Mn9 Mn11 141.02(15) . . ? O15 Mn9 Mn12 136.67(16) . . ? O15 Mn9 Mn12 47.85(12) 2_666 . ? O15 Mn9 Mn15 52.75(15) . 2_666 ? O15 Mn9 Mn15 81.60(13) 2_666 2_666 ? O15 Mn9 O27 90.3(2) . . ? O15 Mn9 O10 86.1(2) . . ? O15 Mn9 O15 89.4(2) . 2_666 ? Mn9 Mn5 Mn9 62.47(4) . 2_666 ? Mn9 Mn5 Mn11 121.07(5) . 2_666 ? Mn9 Mn5 Mn12 92.06(5) . 2_666 ? Mn9 Mn5 Mn15 65.05(4) . . ? Mn9 Mn5 Mn16 170.71(6) . . ? Mn11 Mn5 Mn9 58.78(4) 2_666 2_666 ? Mn12 Mn5 Mn9 60.49(4) 2_666 2_666 ? Mn12 Mn5 Mn11 55.39(4) 2_666 2_666 ? Mn12 Mn5 Mn16 83.35(5) 2_666 . ? Mn15 Mn5 Mn9 60.86(4) . 2_666 ? Mn15 Mn5 Mn11 89.88(5) . 2_666 ? Mn15 Mn5 Mn12 121.14(5) . 2_666 ? Mn15 Mn5 Mn16 124.21(5) . . ? Mn16 Mn5 Mn9 121.11(5) . 2_666 ? Mn16 Mn5 Mn11 62.52(4) . 2_666 ? O3 Mn5 Mn9 42.05(15) . . ? O3 Mn5 Mn9 82.02(15) . 2_666 ? O3 Mn5 Mn11 128.72(16) . 2_666 ? O3 Mn5 Mn12 132.33(15) . 2_666 ? O3 Mn5 Mn15 39.78(16) . . ? O3 Mn5 Mn16 144.00(15) . . ? O3 Mn5 O13 164.2(2) . 2_666 ? O3 Mn5 O27 79.3(2) . 2_666 ? O3 Mn5 O29 104.7(2) . . ? O3 Mn5 O15 83.9(2) . . ? O3 Mn5 O18 97.3(2) . . ? O13 Mn5 Mn9 131.38(16) 2_666 . ? O13 Mn5 Mn9 82.72(16) 2_666 2_666 ? O13 Mn5 Mn11 37.02(17) 2_666 2_666 ? O13 Mn5 Mn12 39.62(16) 2_666 2_666 ? O13 Mn5 Mn15 126.90(17) 2_666 . ? O13 Mn5 Mn16 45.38(15) 2_666 . ? O13 Mn5 O27 86.1(2) 2_666 2_666 ? O13 Mn5 O29 89.5(2) 2_666 . ? O27 Mn5 Mn9 38.50(12) 2_666 2_666 ? O27 Mn5 Mn9 86.17(13) 2_666 . ? O27 Mn5 Mn11 49.39(13) 2_666 2_666 ? O27 Mn5 Mn12 86.91(13) 2_666 2_666 ? O27 Mn5 Mn15 41.25(13) 2_666 . ? O27 Mn5 Mn16 101.58(13) 2_666 . ? O29 Mn5 Mn9 137.32(14) . 2_666 ? O29 Mn5 Mn9 94.16(14) . . ? O29 Mn5 Mn11 126.42(15) . 2_666 ? O29 Mn5 Mn12 87.41(15) . 2_666 ? O29 Mn5 Mn15 143.53(15) . . ? O29 Mn5 Mn16 77.62(14) . . ? O29 Mn5 O27 174.32(19) . 2_666 ? O15 Mn5 Mn9 50.57(16) . 2_666 ? O15 Mn5 Mn9 42.24(16) . . ? O15 Mn5 Mn11 93.30(15) . 2_666 ? O15 Mn5 Mn12 50.07(15) . 2_666 ? O15 Mn5 Mn15 94.22(17) . . ? O15 Mn5 Mn16 131.89(17) . . ? O15 Mn5 O13 89.7(2) . 2_666 ? O15 Mn5 O27 88.8(2) . 2_666 ? O15 Mn5 O29 87.7(2) . . ? O15 Mn5 O18 178.5(2) . . ? O18 Mn5 Mn9 130.33(18) . 2_666 ? O18 Mn5 Mn9 138.89(17) . . ? O18 Mn5 Mn11 86.56(16) . 2_666 ? O18 Mn5 Mn12 128.92(17) . 2_666 ? O18 Mn5 Mn15 87.24(18) . . ? O18 Mn5 Mn16 46.84(17) . . ? O18 Mn5 O13 89.3(2) . 2_666 ? O18 Mn5 O27 92.2(2) . 2_666 ? O18 Mn5 O29 91.2(2) . . ? Mn9 Mn11 Mn5 61.23(4) . 2_666 ? Mn9 Mn11 Mn13 60.65(4) . . ? Mn9 Mn11 Mn16 119.74(5) . 2_666 ? Mn5 Mn11 Mn13 92.95(5) 2_666 . ? Mn5 Mn11 Mn16 58.69(4) 2_666 2_666 ? Mn12 Mn11 Mn9 63.40(4) . . ? Mn12 Mn11 Mn5 61.26(4) . 2_666 ? Mn12 Mn11 Mn13 124.01(5) . . ? Mn12 Mn11 Mn16 84.28(5) . 2_666 ? Mn16 Mn11 Mn13 125.77(5) 2_666 . ? O25 Mn11 Mn9 37.34(16) . . ? O25 Mn11 Mn5 80.61(15) . 2_666 ? O25 Mn11 Mn13 88.53(17) . . ? O25 Mn11 Mn12 41.84(17) . . ? O25 Mn11 Mn16 124.88(17) . 2_666 ? O25 Mn11 O13 82.5(2) . . ? O25 Mn11 O27 76.9(2) . . ? O25 Mn11 O33 166.5(2) . . ? O25 Mn11 O34 90.5(2) . . ? O13 Mn11 Mn9 85.10(16) . . ? O13 Mn11 Mn5 37.39(16) . 2_666 ? O13 Mn11 Mn13 130.32(17) . . ? O13 Mn11 Mn12 43.75(16) . . ? O13 Mn11 Mn16 42.50(15) . 2_666 ? O13 Mn11 O27 84.6(2) . . ? O13 Mn11 O33 86.0(2) . . ? O13 Mn11 O34 94.8(2) . . ? O27 Mn11 Mn9 39.78(12) . . ? O27 Mn11 Mn5 47.60(13) . 2_666 ? O27 Mn11 Mn13 45.83(13) . . ? O27 Mn11 Mn12 90.17(13) . . ? O27 Mn11 Mn16 96.84(12) . 2_666 ? O33 Mn11 Mn9 134.67(18) . . ? O33 Mn11 Mn5 85.95(16) . 2_666 ? O33 Mn11 Mn13 93.68(18) . . ? O33 Mn11 Mn12 128.69(18) . . ? O33 Mn11 Mn16 44.41(17) . 2_666 ? O33 Mn11 O27 95.2(2) . . ? O33 Mn11 O34 97.4(3) . . ? O35 Mn11 Mn9 87.23(17) . . ? O35 Mn11 Mn5 131.94(18) . 2_666 ? O35 Mn11 Mn13 39.00(17) . . ? O35 Mn11 Mn12 137.10(18) . . ? O35 Mn11 Mn16 138.62(18) . 2_666 ? O35 Mn11 O25 95.9(2) . . ? O35 Mn11 O13 169.3(2) . . ? O35 Mn11 O27 84.7(2) . . ? O35 Mn11 O33 94.2(2) . . ? O35 Mn11 O34 95.8(2) . . ? O34 Mn11 Mn9 127.58(19) . . ? O34 Mn11 Mn5 131.92(18) . 2_666 ? O34 Mn11 Mn13 134.25(18) . . ? O34 Mn11 Mn12 80.84(19) . . ? O34 Mn11 Mn16 91.12(18) . 2_666 ? O34 Mn11 O27 167.4(2) . . ? O10 Mn8 Mn13 43.12(14) . . ? O10 Mn8 O29 90.2(2) . . ? O10 Mn8 O15 74.66(19) . . ? O10 Mn8 O31 84.3(2) . 2_666 ? O29 Mn8 Mn13 133.34(16) . . ? O29 Mn8 O15 79.61(19) . . ? O29 Mn8 O31 159.2(2) . 2_666 ? O15 Mn8 Mn13 86.55(12) . . ? O31 Mn8 Mn13 44.95(15) 2_666 . ? O31 Mn8 O15 79.55(19) 2_666 . ? O26 Mn8 Mn13 78.44(17) . . ? O26 Mn8 O10 90.9(2) . . ? O26 Mn8 O29 107.3(2) . . ? O26 Mn8 O15 164.3(2) . . ? O26 Mn8 O31 92.9(2) . 2_666 ? O26 Mn8 O37 115.7(2) . 2_666 ? O37 Mn8 Mn13 135.33(17) 2_666 . ? O37 Mn8 O10 153.2(2) 2_666 . ? O37 Mn8 O29 85.1(2) 2_666 . ? O37 Mn8 O15 78.5(2) 2_666 . ? O37 Mn8 O31 90.7(2) 2_666 2_666 ? Mn9 Mn13 Mn11 56.95(4) . . ? Mn8 Mn13 Mn9 62.16(4) . . ? Mn8 Mn13 Mn11 119.08(5) . . ? O27 Mn13 Mn9 37.76(12) . . ? O27 Mn13 Mn11 47.03(13) . . ? O27 Mn13 Mn8 83.07(13) . . ? O10 Mn13 Mn9 40.88(14) . . ? O10 Mn13 Mn11 87.92(16) . . ? O10 Mn13 Mn8 42.63(15) . . ? O10 Mn13 O27 77.93(19) . . ? O10 Mn13 O31 82.77(19) . 2_666 ? O31 Mn13 Mn9 78.70(14) 2_666 . ? O31 Mn13 Mn11 118.14(15) 2_666 . ? O31 Mn13 Mn8 43.81(13) 2_666 . ? O31 Mn13 O27 71.27(19) 2_666 . ? O35 Mn13 Mn9 80.55(16) . . ? O35 Mn13 Mn11 34.30(15) . . ? O35 Mn13 Mn8 135.49(16) . . ? O35 Mn13 O27 81.2(2) . . ? O35 Mn13 O10 93.3(2) . . ? O35 Mn13 O31 152.4(2) . 2_666 ? O30 Mn13 Mn9 128.45(16) . . ? O30 Mn13 Mn11 148.58(18) . . ? O30 Mn13 Mn8 76.26(16) . . ? O30 Mn13 O27 159.2(2) . . ? O30 Mn13 O10 87.9(2) . . ? O30 Mn13 O31 92.2(2) . 2_666 ? O30 Mn13 O35 115.0(2) . . ? O38 Mn13 Mn9 124.5(2) . . ? O38 Mn13 Mn11 83.4(2) . . ? O38 Mn13 Mn8 133.8(2) . . ? O38 Mn13 O27 87.1(2) . . ? O38 Mn13 O10 164.9(2) . . ? O38 Mn13 O31 90.4(3) . 2_666 ? O38 Mn13 O35 86.6(3) . . ? O38 Mn13 O30 105.9(3) . . ? Mn9 Mn12 Mn15 59.89(4) . . ? Mn5 Mn12 Mn9 61.28(4) 2_666 . ? Mn5 Mn12 Mn15 88.85(5) 2_666 . ? Mn11 Mn12 Mn9 61.53(4) . . ? Mn11 Mn12 Mn5 63.34(4) . 2_666 ? Mn11 Mn12 Mn15 121.41(6) . . ? O25 Mn12 Mn9 35.86(16) . . ? O25 Mn12 Mn5 82.47(16) . 2_666 ? O25 Mn12 Mn11 42.33(15) . . ? O25 Mn12 Mn15 86.46(16) . . ? O25 Mn12 O13 81.9(2) . . ? O25 Mn12 O15 85.5(2) . 2_666 ? O25 Mn12 O22 91.0(2) . . ? O25 Mn12 O41 90.4(2) . . ? O13 Mn12 Mn9 83.02(17) . . ? O13 Mn12 Mn5 39.05(15) . 2_666 ? O13 Mn12 Mn11 42.64(16) . . ? O13 Mn12 Mn15 127.56(16) . . ? O13 Mn12 O15 77.8(2) . 2_666 ? O13 Mn12 O22 163.7(2) . . ? O13 Mn12 O41 96.4(2) . . ? O15 Mn12 Mn9 50.42(13) 2_666 . ? O15 Mn12 Mn5 38.76(12) 2_666 2_666 ? O15 Mn12 Mn11 91.40(13) 2_666 . ? O15 Mn12 Mn15 50.31(12) 2_666 . ? O22 Mn12 Mn9 82.60(18) . . ? O22 Mn12 Mn5 125.61(17) . 2_666 ? O22 Mn12 Mn11 133.15(18) . . ? O22 Mn12 Mn15 36.77(16) . . ? O22 Mn12 O15 87.0(2) . 2_666 ? O22 Mn12 O41 98.3(3) . . ? O37 Mn12 Mn9 134.85(18) . . ? O37 Mn12 Mn5 88.42(18) . 2_666 ? O37 Mn12 Mn11 135.58(19) . . ? O37 Mn12 Mn15 89.14(19) . . ? O37 Mn12 O25 170.0(2) . . ? O37 Mn12 O13 93.7(3) . . ? O37 Mn12 O15 84.8(2) . 2_666 ? O37 Mn12 O22 90.9(3) . . ? O37 Mn12 O41 99.1(3) . . ? O41 Mn12 Mn9 126.00(19) . . ? O41 Mn12 Mn5 135.43(19) . 2_666 ? O41 Mn12 Mn11 81.99(19) . . ? O41 Mn12 Mn15 134.75(19) . . ? O41 Mn12 O15 173.3(2) . 2_666 ? Mn9 Mn15 Mn9 60.11(4) 2_666 . ? Mn9 Mn15 Mn12 85.42(4) 2_666 . ? Mn9 Mn15 Mn12 59.00(4) . . ? Mn5 Mn15 Mn9 62.26(4) . 2_666 ? Mn5 Mn15 Mn9 55.99(4) . . ? Mn5 Mn15 Mn12 114.98(5) . . ? O3 Mn15 Mn9 82.48(15) . 2_666 ? O3 Mn15 Mn9 35.88(14) . . ? O3 Mn15 Mn5 38.63(15) . . ? O3 Mn15 Mn12 86.00(15) . . ? O3 Mn15 O27 87.6(2) . 2_666 ? O3 Mn15 O15 84.85(18) . 2_666 ? O3 Mn15 O31 166.4(2) . . ? O3 Mn15 O22 90.8(2) . . ? O3 Mn15 O45 98.3(3) . . ? O27 Mn15 Mn9 37.78(14) 2_666 2_666 ? O27 Mn15 Mn9 85.22(15) 2_666 . ? O27 Mn15 Mn5 50.91(15) 2_666 . ? O27 Mn15 Mn12 123.16(15) 2_666 . ? O27 Mn15 O15 76.47(18) 2_666 2_666 ? O27 Mn15 O31 85.4(2) 2_666 . ? O27 Mn15 O22 160.1(2) 2_666 . ? O27 Mn15 O45 99.7(4) 2_666 . ? O15 Mn15 Mn9 38.86(12) 2_666 2_666 ? O15 Mn15 Mn9 49.46(12) 2_666 . ? O15 Mn15 Mn5 87.91(13) 2_666 . ? O15 Mn15 Mn12 46.72(12) 2_666 . ? O31 Mn15 Mn9 84.90(15) . 2_666 ? O31 Mn15 Mn9 131.59(15) . . ? O31 Mn15 Mn5 136.33(17) . . ? O31 Mn15 Mn12 88.05(16) . . ? O31 Mn15 O15 82.19(19) . 2_666 ? O31 Mn15 O22 91.7(2) . . ? O31 Mn15 O45 94.3(3) . . ? O22 Mn15 Mn9 122.35(17) . 2_666 ? O22 Mn15 Mn9 81.95(17) . . ? O22 Mn15 Mn5 129.37(18) . . ? O22 Mn15 Mn12 36.93(16) . . ? O22 Mn15 O15 83.6(2) . 2_666 ? O22 Mn15 O45 100.2(4) . . ? O45 Mn15 Mn9 137.4(3) . 2_666 ? O45 Mn15 Mn9 134.0(3) . . ? O45 Mn15 Mn5 92.1(3) . . ? O45 Mn15 Mn12 137.2(3) . . ? O45 Mn15 O15 175.0(3) . 2_666 ? Mn5 Mn16 Mn11 58.79(4) . 2_666 ? O13 Mn16 Mn5 38.90(14) 2_666 . ? O13 Mn16 Mn11 36.23(14) 2_666 2_666 ? O13 Mn16 O18 75.20(19) 2_666 . ? O13 Mn16 O33 72.7(2) 2_666 2_666 ? O18 Mn16 Mn5 38.53(13) . . ? O18 Mn16 Mn11 78.77(14) . 2_666 ? O18 Mn16 O33 77.8(2) . 2_666 ? O33 Mn16 Mn5 81.20(13) 2_666 . ? O33 Mn16 Mn11 37.18(14) 2_666 2_666 ? O39 Mn16 Mn5 80.13(15) . . ? O39 Mn16 Mn11 128.62(16) . 2_666 ? O39 Mn16 O13 92.4(2) . 2_666 ? O39 Mn16 O18 87.8(2) . . ? O39 Mn16 O33 161.3(2) . 2_666 ? O39 Mn16 N1 94.3(3) . . ? O43 Mn16 Mn5 131.0(2) . . ? O43 Mn16 Mn11 132.5(2) . 2_666 ? O43 Mn16 O13 164.4(3) . 2_666 ? O43 Mn16 O18 92.7(3) . . ? O43 Mn16 O33 95.4(2) . 2_666 ? O43 Mn16 O39 97.1(3) . . ? O43 Mn16 N1 95.0(3) . . ? N1 Mn16 Mn5 134.0(2) . . ? N1 Mn16 Mn11 93.8(2) . 2_666 ? N1 Mn16 O13 96.7(3) . 2_666 ? N1 Mn16 O18 171.7(3) . . ? N1 Mn16 O33 98.5(3) . 2_666 ? O18 Mn18 O38 133.1(2) . 2_666 ? O18 Mn18 O45 78.2(3) . . ? O18 Mn18 O46 172.9(3) . 2_666 ? O33 Mn18 O18 78.9(2) 2_666 . ? O33 Mn18 O38 87.5(3) 2_666 2_666 ? O33 Mn18 O45 135.9(3) 2_666 . ? O33 Mn18 O46 104.2(4) 2_666 2_666 ? O38 Mn18 O45 81.5(3) 2_666 . ? O38 Mn18 O46 53.9(3) 2_666 2_666 ? O42 Mn18 O18 88.4(2) . . ? O42 Mn18 O33 94.9(3) . 2_666 ? O42 Mn18 O38 137.8(3) . 2_666 ? O42 Mn18 O45 121.4(3) . . ? O42 Mn18 O46 85.0(3) . 2_666 ? O42 Mn18 O48 80.4(4) . . ? O46 Mn18 O45 103.2(4) 2_666 . ? O48 Mn18 O18 104.6(3) . . ? O48 Mn18 O33 174.0(3) . 2_666 ? O48 Mn18 O38 93.5(3) . 2_666 ? O48 Mn18 O45 50.0(3) . . ? O48 Mn18 O46 71.9(4) . 2_666 ? Mn9 O3 Mn15 108.2(2) . . ? Mn5 O3 Mn9 97.1(2) . . ? Mn5 O3 Mn15 101.6(2) . . ? Mn9 O25 Mn11 105.1(3) . . ? Mn12 O25 Mn9 108.5(2) . . ? Mn12 O25 Mn11 95.8(2) . . ? Mn5 O13 Mn12 101.3(2) 2_666 . ? Mn5 O13 Mn16 95.7(2) 2_666 2_666 ? Mn11 O13 Mn5 105.6(3) . 2_666 ? Mn11 O13 Mn12 93.6(2) . . ? Mn11 O13 Mn16 101.3(2) . 2_666 ? Mn12 O13 Mn16 153.5(3) . 2_666 ? Mn9 O27 Mn5 94.4(2) . 2_666 ? Mn9 O27 Mn11 89.46(19) . . ? Mn9 O27 Mn13 95.6(2) . . ? Mn9 O27 Mn15 104.4(2) . 2_666 ? Mn5 O27 Mn11 83.01(18) 2_666 . ? Mn5 O27 Mn13 165.9(2) 2_666 . ? Mn13 O27 Mn11 87.14(17) . . ? Mn15 O27 Mn5 87.84(19) 2_666 2_666 ? Mn15 O27 Mn11 163.9(3) 2_666 . ? Mn15 O27 Mn13 99.3(2) 2_666 . ? Mn9 O10 Mn8 101.0(2) . . ? Mn9 O10 Mn13 96.4(2) . . ? Mn8 O10 Mn13 94.2(2) . . ? C29 O10 Mn9 117.2(5) . . ? C29 O10 Mn8 118.5(5) . . ? C29 O10 Mn13 124.4(5) . . ? Mn8 O29 Mn5 94.1(2) . . ? C3 O29 Mn5 125.9(5) . . ? C3 O29 Mn8 124.5(5) . . ? Mn9 O15 Mn9 90.6(2) . 2_666 ? Mn9 O15 Mn8 97.9(2) . . ? Mn9 O15 Mn12 169.3(3) . 2_666 ? Mn9 O15 Mn15 79.94(15) 2_666 2_666 ? Mn9 O15 Mn15 88.39(18) . 2_666 ? Mn5 O15 Mn9 96.6(2) . . ? Mn5 O15 Mn9 92.1(2) . 2_666 ? Mn5 O15 Mn8 98.6(2) . . ? Mn5 O15 Mn12 91.18(19) . 2_666 ? Mn5 O15 Mn15 170.7(3) . 2_666 ? Mn8 O15 Mn9 165.4(2) . 2_666 ? Mn8 O15 Mn15 88.45(17) . 2_666 ? Mn12 O15 Mn9 81.73(16) 2_666 2_666 ? Mn12 O15 Mn8 88.14(18) 2_666 . ? Mn12 O15 Mn15 82.97(16) 2_666 2_666 ? Mn8 O31 Mn13 91.24(19) 2_666 2_666 ? Mn15 O31 Mn8 109.0(2) . 2_666 ? Mn15 O31 Mn13 102.1(2) . 2_666 ? C10 O31 Mn8 115.3(5) . 2_666 ? C10 O31 Mn13 117.4(5) . 2_666 ? C10 O31 Mn15 118.0(5) . . ? Mn5 O18 Mn16 94.6(2) . . ? Mn5 O18 Mn18 118.8(3) . . ? Mn18 O18 Mn16 94.0(2) . . ? C27 O18 Mn5 115.3(5) . . ? C27 O18 Mn16 120.6(5) . . ? C27 O18 Mn18 111.2(5) . . ? Mn11 O33 Mn16 98.4(2) . 2_666 ? Mn11 O33 Mn18 115.0(3) . 2_666 ? Mn18 O33 Mn16 94.7(2) 2_666 2_666 ? C33 O33 Mn11 117.0(5) . . ? C33 O33 Mn16 118.9(5) . 2_666 ? C33 O33 Mn18 110.6(6) . 2_666 ? Mn15 O22 Mn12 106.3(2) . . ? C15 O22 Mn12 117.1(5) . . ? C15 O22 Mn15 117.4(6) . . ? Mn11 O35 Mn13 106.7(2) . . ? C18 O35 Mn11 123.0(6) . . ? C18 O35 Mn13 125.0(6) . . ? C13 O26 Mn8 127.9(6) . . ? Mn12 O37 Mn8 108.2(3) . 2_666 ? C42 O37 Mn8 125.3(7) . 2_666 ? C42 O37 Mn12 124.7(7) . . ? C13 O30 Mn13 130.6(6) . . ? C3 O39 Mn16 130.8(5) . . ? C25 O34 Mn11 125.2(6) . . ? C25 O41 Mn12 126.6(6) . . ? Mn13 O38 Mn18 119.6(3) . 2_666 ? C37 O38 Mn13 143.9(7) . . ? C37 O38 Mn18 96.0(6) . 2_666 ? C26 O43 Mn16 129.8(7) . . ? C26 O42 Mn18 134.7(7) . . ? Mn15 O45 Mn18 107.7(4) . . ? C22 O45 Mn15 144.4(12) . . ? C22 O45 Mn18 104.8(11) . . ? C30 N1 Mn16 120.0(8) . . ? C30 N1 C41 118.6(11) . . ? C41 N1 Mn16 121.4(9) . . ? O29 C3 C31 116.7(7) . . ? O39 C3 O29 124.9(8) . . ? O39 C3 C31 118.3(7) . . ? O34 C25 C35 118.4(9) . . ? O41 C25 O34 124.6(8) . . ? O41 C25 C35 117.0(10) . . ? O26 C13 O30 125.9(8) . . ? O26 C13 C34 117.4(9) . . ? O30 C13 C34 116.7(9) . . ? O18 C27 H27A 109.5 . . ? O18 C27 H27B 109.5 . . ? O18 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O31 C10 H10A 109.5 . . ? O31 C10 H10B 109.5 . . ? O31 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O10 C29 H29A 109.5 . . ? O10 C29 H29B 109.5 . . ? O10 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O22 C15 H15A 109.5 . . ? O22 C15 H15B 109.5 . . ? O22 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C3 C31 H31A 109.5 . . ? C3 C31 H31B 109.5 . . ? C3 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O35 C18 H18A 109.5 . . ? O35 C18 H18B 109.5 . . ? O35 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O33 C33 H33A 109.5 . . ? O33 C33 H33B 109.5 . . ? O33 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O45 C22 O48 90.7(14) . . ? O45 C22 C48 156.9(18) . . ? C48 C22 O48 111.6(13) . . ? C25 C35 H35A 109.5 . . ? C25 C35 H35B 109.5 . . ? C25 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O43 C26 O42 124.4(10) . . ? O43 C26 C39 117.0(11) . . ? O42 C26 C39 118.5(12) . . ? O38 C37 C45 120.1(10) . . ? O46 C37 O38 115.7(10) . . ? O46 C37 C45 124.3(10) . . ? C37 O46 Mn18 94.5(6) . 2_666 ? N1 C30 H30 117.9 . . ? N1 C30 C38 124.2(13) . . ? C38 C30 H30 117.9 . . ? C26 C39 H39A 109.5 . . ? C26 C39 H39B 109.5 . . ? C26 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C13 C34 H34A 109.5 . . ? C13 C34 H34B 109.5 . . ? C13 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N1 C41 H41 119.4 . . ? N1 C41 C46 121.1(14) . . ? C46 C41 H41 119.4 . . ? C30 C38 H38 120.2 . . ? C43 C38 C30 119.7(16) . . ? C43 C38 H38 120.2 . . ? C38 C43 H43 121.2 . . ? C38 C43 C46 117.6(14) . . ? C46 C43 H43 121.2 . . ? O37 C42 H42A 109.5 . . ? O37 C42 H42B 109.5 . . ? O37 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C37 C45 H45A 109.5 . . ? C37 C45 H45B 109.5 . . ? C37 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C41 C46 C43 118.9(14) . . ? C41 C46 H46 120.6 . . ? C43 C46 H46 120.6 . . ? C22 O48 Mn18 113.5(8) . . ? C22 C48 H48A 109.5 . . ? C22 C48 H48B 109.5 . . ? C22 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? 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 Mn9 Mn9 3.124(2) 2_666 ? Mn9 Mn5 3.1365(16) 2_666 ? Mn9 Mn5 2.8716(16) . ? Mn9 Mn11 3.0601(16) . ? Mn9 Mn12 3.1126(18) . ? Mn9 Mn15 3.0955(17) 2_666 ? Mn9 O3 1.938(5) . ? Mn9 O25 1.922(5) . ? Mn9 O27 1.958(5) . ? Mn9 O10 2.096(6) . ? Mn9 O15 2.424(5) 2_666 ? Mn9 O15 1.943(5) . ? Mn5 Mn11 3.0988(16) 2_666 ? Mn5 Mn12 3.0405(18) 2_666 ? Mn5 Mn15 2.9682(19) . ? Mn5 Mn16 3.0955(17) . ? Mn5 O3 1.892(5) . ? Mn5 O13 1.954(5) 2_666 ? Mn5 O27 2.305(5) 2_666 ? Mn5 O29 2.295(6) . ? Mn5 O15 1.904(5) . ? Mn5 O18 1.935(5) . ? Mn11 Mn13 3.2352(19) . ? Mn11 Mn12 2.8540(18) . ? Mn11 Mn16 3.2141(18) 2_666 ? Mn11 O25 1.932(5) . ? Mn11 O13 1.937(6) . ? Mn11 O27 2.370(5) . ? Mn11 O33 1.963(5) . ? Mn11 O35 1.903(6) . ? Mn11 O34 2.139(6) . ? Mn8 Mn13 3.1674(17) . ? Mn8 O10 2.151(5) . ? Mn8 O29 2.170(5) . ? Mn8 O15 2.387(5) . ? Mn8 O31 2.193(5) 2_666 ? Mn8 O26 2.110(6) . ? Mn8 O37 2.144(6) 2_666 ? Mn13 O27 2.324(5) . ? Mn13 O10 2.171(5) . ? Mn13 O31 2.238(6) 2_666 ? Mn13 O35 2.126(6) . ? Mn13 O30 2.117(6) . ? Mn13 O38 2.095(6) . ? Mn12 Mn15 3.1793(18) . ? Mn12 O25 1.914(6) . ? Mn12 O13 1.977(5) . ? Mn12 O15 2.332(5) 2_666 ? Mn12 O22 1.990(6) . ? Mn12 O37 1.904(6) . ? Mn12 O41 2.092(6) . ? Mn15 O3 1.938(5) . ? Mn15 O27 1.959(5) 2_666 ? Mn15 O15 2.465(5) 2_666 ? Mn15 O31 1.960(6) . ? Mn15 O22 1.983(6) . ? Mn15 O45 2.049(9) . ? Mn16 O13 2.214(5) 2_666 ? Mn16 O18 2.265(6) . ? Mn16 O33 2.274(6) 2_666 ? Mn16 O39 2.145(6) . ? Mn16 O43 2.089(6) . ? Mn16 N1 2.194(9) . ? Mn18 O18 2.259(6) . ? Mn18 O33 2.225(6) 2_666 ? Mn18 O38 2.292(7) 2_666 ? Mn18 O42 2.100(7) . ? Mn18 O45 2.426(12) . ? Mn18 O46 2.329(9) 2_666 ? Mn18 O48 2.119(11) . ? O10 C29 1.438(9) . ? O29 C3 1.289(9) . ? O31 C10 1.432(10) . ? O18 C27 1.422(9) . ? O33 C33 1.452(10) . ? O22 C15 1.433(9) . ? O35 C18 1.417(10) . ? O26 C13 1.255(10) . ? O37 C42 1.344(13) . ? O30 C13 1.264(11) . ? O39 C3 1.244(9) . ? O34 C25 1.263(12) . ? O41 C25 1.248(12) . ? O38 C37 1.243(11) . ? O43 C26 1.247(14) . ? O42 C26 1.252(14) . ? O45 C22 1.266(17) . ? N1 C30 1.272(15) . ? N1 C41 1.334(14) . ? C3 C31 1.493(12) . ? C25 C35 1.510(12) . ? C13 C34 1.510(13) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C22 O48 1.45(2) . ? C22 C48 1.33(2) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C26 C39 1.500(13) . ? C37 O46 1.230(13) . ? C37 C45 1.507(16) . ? C30 H30 0.9500 . ? C30 C38 1.416(18) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C41 H41 0.9500 . ? C41 C46 1.402(18) . ? C38 H38 0.9500 . ? C38 C43 1.311(19) . ? C43 H43 0.9500 . ? C43 C46 1.42(2) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46 0.9500 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? 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 Mn9 Mn5 O3 Mn9 -57.22(17) 2_666 . . . ? Mn9 Mn5 O3 Mn15 110.3(3) . . . . ? Mn9 Mn5 O3 Mn15 53.12(16) 2_666 . . . ? Mn5 O29 C3 O39 1.6(12) . . . . ? Mn5 O29 C3 C31 -178.2(6) . . . . ? Mn11 Mn5 O3 Mn9 -95.7(2) 2_666 . . . ? Mn11 Mn5 O3 Mn15 14.7(3) 2_666 . . . ? Mn11 O34 C25 O41 -11.6(14) . . . . ? Mn11 O34 C25 C35 165.4(7) . . . . ? Mn8 O29 C3 O39 -125.6(8) . . . . ? Mn8 O29 C3 C31 54.7(10) . . . . ? Mn8 O26 C13 O30 -13.2(14) . . . . ? Mn8 O26 C13 C34 166.1(8) . . . . ? Mn13 O30 C13 O26 10.0(15) . . . . ? Mn13 O30 C13 C34 -169.3(8) . . . . ? Mn13 O38 C37 O46 -170.5(10) . . . . ? Mn13 O38 C37 C45 8(2) . . . . ? Mn12 Mn5 O3 Mn9 -20.4(3) 2_666 . . . ? Mn12 Mn5 O3 Mn15 89.9(2) 2_666 . . . ? Mn12 O41 C25 O34 9.0(15) . . . . ? Mn12 O41 C25 C35 -168.1(7) . . . . ? Mn15 Mn5 O3 Mn9 -110.3(3) . . . . ? Mn15 O45 C22 O48 163.3(13) . . . . ? Mn15 O45 C22 C48 -2(6) . . . . ? Mn16 Mn5 O3 Mn9 168.77(11) . . . . ? Mn16 Mn5 O3 Mn15 -80.9(3) . . . . ? Mn16 O39 C3 O29 6.7(13) . . . . ? Mn16 O39 C3 C31 -173.5(6) . . . . ? Mn16 O43 C26 O42 17.4(16) . . . . ? Mn16 O43 C26 C39 -164.7(7) . . . . ? Mn16 N1 C30 C38 178.2(9) . . . . ? Mn16 N1 C41 C46 -177.3(9) . . . . ? Mn18 O38 C37 O46 0.3(14) 2_666 . . . ? Mn18 O38 C37 C45 179.3(13) 2_666 . . . ? Mn18 O42 C26 O43 -12.6(18) . . . . ? Mn18 O42 C26 C39 169.5(7) . . . . ? Mn18 O45 C22 O48 7.9(11) . . . . ? Mn18 O45 C22 C48 -157(4) . . . . ? O13 Mn5 O3 Mn9 -73.0(9) 2_666 . . . ? O13 Mn5 O3 Mn15 37.3(9) 2_666 . . . ? O27 Mn5 O3 Mn9 -96.2(2) 2_666 . . . ? O27 Mn5 O3 Mn15 14.18(19) 2_666 . . . ? O29 Mn5 O3 Mn9 79.7(2) . . . . ? O29 Mn5 O3 Mn15 -169.94(19) . . . . ? O15 Mn5 O3 Mn9 -6.3(2) . . . . ? O15 Mn5 O3 Mn15 104.1(2) . . . . ? O18 Mn5 O3 Mn9 172.9(2) . . . . ? O18 Mn5 O3 Mn15 -76.7(2) . . . . ? O38 C37 O46 Mn18 -0.3(14) . . . 2_666 ? O45 C22 O48 Mn18 -9.6(13) . . . . ? N1 C30 C38 C43 -1(2) . . . . ? N1 C41 C46 C43 -1(2) . . . . ? C30 N1 C41 C46 1.7(17) . . . . ? C30 C38 C43 C46 1(2) . . . . ? C41 N1 C30 C38 -0.9(18) . . . . ? C38 C43 C46 C41 -1(2) . . . . ? C45 C37 O46 Mn18 -179.2(14) . . . 2_666 ? C48 C22 O48 Mn18 164.3(11) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.023 -0.190 0.123 94.5 20.1 '1 CH3OH' 2 0.023 0.190 0.877 94.5 25.3 '1 CH3OH'