#------------------------------------------------------------------------------ #$Date: 2024-10-04 01:39:04 +0300 (Fri, 04 Oct 2024) $ #$Revision: 295026 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249426.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_7249426 loop_ _publ_author_name 'Gong, Yuan' 'Liu, Tao' 'Tian, Aixiang' 'Ying, Jun' 'Yang, Mengle' _publ_section_title ; A series of polyoxometalate compounds: syntheses, characterization, electrochemical sensing and photocatalytic properties ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00897A _journal_year 2024 _chemical_formula_moiety 'Mo12 O40 Si, C52 H72 N16 Ni2 O8, 2.5[H2O]' _chemical_formula_sum 'C52 H77 Mo12 N16 Ni2 O50.5 Si' _chemical_formula_weight 3031.08 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-04-09 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-04-17 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.9870(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.5205(4) _cell_length_b 15.3929(6) _cell_length_c 23.5897(8) _cell_measurement_reflns_used 9643 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 28.25 _cell_measurement_theta_min 2.18 _cell_volume 4543.6(3) _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_unetI/netI 0.0208 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 115231 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 2.176 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.115 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5915 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1131 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.7932. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 2.216 _exptl_crystal_description block _exptl_crystal_F_000 2958 _refine_diff_density_max 0.890 _refine_diff_density_min -1.810 _refine_diff_density_rms 0.094 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 693 _refine_ls_number_reflns 8006 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.106 _refine_ls_R_factor_all 0.0383 _refine_ls_R_factor_gt 0.0320 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+17.4281P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0704 _refine_ls_wR_factor_ref 0.0761 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7178 _reflns_number_total 8006 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00897a2.cif _cod_data_source_block 2_sq _cod_original_formula_sum 'C52 H77 Mo12 N16 Ni2 O50.50 Si' _cod_database_code 7249426 _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, All C(H,H) groups At 1.5 times of: All O(H,H) groups 2. Others Fixed Sof: O30(0.5) O17(0.5) O5(0.5) O28(0.5) O36(0.5) O33(0.5) O31(0.5) O35(0.5) O23(0.5) O25(0.5) O11(0.5) O27(0.5) O22(0.5) O9(0.5) O15(0.5) O3(0.5) O32(0.5) O7(0.5) O29(0.5) O34(0.5) O24(0.5) O19(0.5) 3.a Rotating group: O1(H1A,H1B), O4(H4A,H4B) 3.b Ternary CH refined with riding coordinates: C2(H2), C17(H17) 3.c Secondary CH2 refined with riding coordinates: C16(H16A,H16B), C13(H13A,H13B), C9(H9A,H9B), C19(H19A,H19B), C5(H5A,H5B), C21(H21A,H21B), C11(H11A,H11B), C23(H23A,H23B), C3(H3A,H3B), C25(H25A,H25B) 3.d Aromatic/amide H refined with riding coordinates: C8(H8), C10(H10), C12(H12), C14(H14), C20(H20), C22(H22), C24(H24), C26(H26), C7(H7), C15(H15) ; _shelx_res_file ; TITL 2_a.res in P2(1)/n 2_sq.res created by SHELXL-2018/3 at 01:20:51 on 09-Apr-2024 REM Old TITL 2 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.246, Rweak 0.010, Alpha 0.045, Orientation as input REM Formula found by SHELXT: C90 N24 O6 Si Ni6 Mo8 CELL 0.71073 12.5205 15.3929 23.5897 90 91.987 90 ZERR 2 0.0004 0.0006 0.0008 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Mo N Ni O Si UNIT 104 154 24 32 4 101 2 L.S. 5 0 16 PLAN 4 TEMP 23 CONF MORE -1 ABIN fmap 2 53 ACTA BOND $H SHEL 999 0.84 REM REM REM WGHT 0.018800 17.428099 FVAR 0.22502 MO1 3 0.732536 -0.002064 0.420059 11.00000 0.03359 0.03427 = 0.03295 0.00265 0.00627 -0.00337 MO4 3 0.662569 0.186828 0.496114 11.00000 0.03649 0.02961 = 0.03173 0.00195 -0.00200 -0.00818 MO6 3 0.752483 -0.000154 0.570139 11.00000 0.03156 0.02855 = 0.04634 -0.00786 -0.00356 -0.00145 MO3 3 0.593160 -0.196277 0.444434 11.00000 0.06454 0.02435 = 0.03288 -0.01191 -0.01212 0.01602 MO2 3 0.429733 0.169881 0.407923 11.00000 0.06779 0.03266 = 0.03877 0.01988 0.01451 0.02009 MO5 3 0.478545 -0.037855 0.352112 11.00000 0.09900 0.03275 = 0.01896 -0.00647 0.00875 -0.01378 NI1 5 0.505116 0.496612 0.297152 11.00000 0.02588 0.01406 = 0.03047 0.00021 -0.00256 0.00127 SI08 7 0.500000 0.000000 0.500000 10.50000 0.03536 0.01595 = 0.01658 0.00011 0.00123 0.00087 O1 6 0.595148 0.553085 0.362699 11.00000 0.05756 0.02790 = 0.04953 -0.01034 -0.01234 0.00126 AFIX 7 H1A 2 0.587138 0.607919 0.361493 11.00000 -1.50000 H1B 2 0.661137 0.545230 0.357003 11.00000 -1.50000 AFIX 0 O4 6 0.428546 0.432111 0.360722 11.00000 0.04370 0.02999 = 0.04818 0.00503 0.00864 0.00126 AFIX 7 H4A 2 0.400597 0.385340 0.347583 11.00000 -1.50000 H4B 2 0.375255 0.462180 0.371042 11.00000 -1.50000 AFIX 0 O6 6 0.385611 0.250864 0.367057 11.00000 0.06732 0.03651 = 0.04561 0.02100 -0.00853 0.00167 N1 4 0.121578 0.090980 0.200669 11.00000 0.03323 0.02218 = 0.03443 0.00247 -0.00129 -0.00403 N4 4 0.433128 0.414134 0.236712 11.00000 0.02604 0.01619 = 0.03630 0.00061 -0.00134 -0.00425 O8 6 0.735836 0.125157 0.548863 11.00000 0.10976 0.04213 = 0.03568 -0.00528 -0.00827 0.03058 N6 4 0.349874 0.359374 0.250283 11.00000 0.02963 0.02232 = 0.03196 -0.00080 0.00313 -0.00642 N8 4 0.865086 0.905127 0.204088 11.00000 0.03038 0.02002 = 0.03575 -0.00066 -0.00162 -0.00382 N2 4 0.578592 0.668476 0.167265 11.00000 0.03386 0.02293 = 0.03126 0.00100 -0.00294 -0.00454 N5 4 0.418592 0.315980 0.170529 11.00000 0.03834 0.02139 = 0.02711 0.00091 0.00355 -0.00483 N3 4 0.566476 0.579464 0.238530 11.00000 0.02970 0.01892 = 0.04043 0.00204 -0.00436 -0.00728 N7 4 0.638839 0.643422 0.254560 11.00000 0.03165 0.02293 = 0.04245 0.00059 -0.00621 -0.00644 O10 6 0.727755 0.111815 0.436634 11.00000 0.10139 0.04563 = 0.03790 -0.00566 -0.00955 0.02445 O12 6 0.791409 -0.021074 0.499361 11.00000 0.12259 0.04233 = 0.03880 -0.00634 -0.01210 0.03388 O14 6 0.477220 -0.050175 0.283021 11.00000 0.07711 0.07788 = 0.01891 -0.00554 -0.00224 -0.00994 C1 1 0.342886 0.301163 0.209941 11.00000 0.02999 0.02291 = 0.03347 0.00312 -0.00220 -0.00199 O16 6 0.626923 -0.288948 0.415785 11.00000 0.06110 0.04222 = 0.10850 -0.04397 0.00169 0.00961 O18 6 0.868183 0.006392 0.605231 11.00000 0.07781 0.06555 = 0.07711 -0.02652 -0.05242 0.03018 O20 6 0.845737 -0.011658 0.386377 11.00000 0.08265 0.07159 = 0.07854 0.02547 0.05341 0.03104 C4 1 0.644360 0.695650 0.211097 11.00000 0.02831 0.01964 = 0.03914 -0.00178 0.00124 -0.00500 C6 1 0.717664 0.770530 0.208592 11.00000 0.03092 0.02565 = 0.03537 0.00022 -0.00146 -0.00773 C8 1 0.471378 0.386408 0.189546 11.00000 0.03097 0.02086 = 0.03461 0.00245 0.00168 -0.00454 AFIX 43 H8 2 0.528029 0.412110 0.171354 11.00000 -1.20000 AFIX 0 C10 1 0.531385 0.596577 0.186952 11.00000 0.03144 0.01996 = 0.03669 0.00016 -0.00159 -0.00310 AFIX 43 H10 2 0.480841 0.563661 0.166679 11.00000 -1.20000 AFIX 0 O30 6 0.536817 -0.154921 0.366277 10.50000 0.05007 0.02865 = 0.02552 -0.01094 0.00258 0.00040 O17 6 0.615817 0.003457 0.374236 10.50000 0.03504 0.03059 = 0.02500 0.00046 0.00316 0.00048 C12 1 0.863178 0.841585 0.166316 11.00000 0.05259 0.04474 = 0.04887 -0.01846 0.02161 -0.02358 AFIX 43 H12 2 0.912696 0.842938 0.137841 11.00000 -1.20000 AFIX 0 O26 6 0.739311 0.272884 0.487895 11.00000 0.14144 0.04131 = 0.06220 -0.00148 0.01585 -0.04742 C14 1 0.791026 0.902454 0.243659 11.00000 0.03292 0.02485 = 0.04492 -0.00857 0.00335 -0.00352 AFIX 43 H14 2 0.789617 0.947524 0.269878 11.00000 -1.20000 AFIX 0 C16 1 0.549813 0.710036 0.113185 11.00000 0.05101 0.03662 = 0.02977 0.00358 0.00207 -0.00310 AFIX 23 H16A 2 0.542014 0.665809 0.084044 11.00000 -1.20000 H16B 2 0.607186 0.748573 0.102739 11.00000 -1.20000 AFIX 0 O13 6 0.341722 0.926069 0.096988 11.00000 0.07172 0.07186 = 0.09586 0.01806 -0.01292 0.02208 C18 1 0.265979 0.228047 0.206786 11.00000 0.03143 0.02386 = 0.03210 0.00012 -0.00198 -0.00685 C20 1 0.117572 0.156232 0.163939 11.00000 0.05516 0.04763 = 0.06247 0.02584 -0.03669 -0.02845 AFIX 43 H20 2 0.064336 0.155093 0.135459 11.00000 -1.20000 AFIX 0 C22 1 0.791379 0.773119 0.166886 11.00000 0.05788 0.04455 = 0.05317 -0.02309 0.02338 -0.02758 AFIX 43 H22 2 0.793099 0.729709 0.139513 11.00000 -1.20000 AFIX 0 O5 6 0.553728 0.182742 0.430665 10.50000 0.03020 0.02260 = 0.03112 0.00626 -0.00277 -0.00372 C24 1 0.272359 0.161388 0.244868 11.00000 0.04925 0.04567 = 0.04244 0.01670 -0.02131 -0.02201 AFIX 43 H24 2 0.324857 0.161497 0.273740 11.00000 -1.20000 AFIX 0 C26 1 0.199985 0.093609 0.240133 11.00000 0.04582 0.03667 = 0.04610 0.01845 -0.01459 -0.01677 AFIX 43 H26 2 0.206475 0.047796 0.265722 11.00000 -1.20000 AFIX 0 C13 1 0.447294 0.264194 0.120984 11.00000 0.06754 0.03747 = 0.02520 -0.00520 0.00655 -0.00092 AFIX 23 H13A 2 0.498723 0.296382 0.099448 11.00000 -1.20000 H13B 2 0.383965 0.255637 0.096770 11.00000 -1.20000 AFIX 0 C7 1 0.716927 0.837029 0.247836 11.00000 0.03387 0.03029 = 0.04598 -0.00702 0.00794 -0.00681 AFIX 43 H7 2 0.667546 0.837571 0.276389 11.00000 -1.20000 AFIX 0 C15 1 0.187129 0.225562 0.165240 11.00000 0.05659 0.04178 = 0.06447 0.02977 -0.02602 -0.02531 AFIX 43 H15 2 0.180613 0.269731 0.138444 11.00000 -1.20000 AFIX 0 O28 6 0.615144 -0.239605 0.519290 10.50000 0.04034 0.02184 = 0.03289 0.00279 -0.00442 0.00335 C2 1 0.447244 0.761352 0.115438 11.00000 0.04019 0.04318 = 0.03755 0.00959 -0.00213 -0.00538 AFIX 13 H2 2 0.389966 0.721673 0.125889 11.00000 -1.20000 AFIX 0 O36 6 0.684281 -0.119088 0.441422 10.50000 0.03215 0.02456 = 0.02749 -0.00222 -0.00439 0.00135 O33 6 0.636740 0.046471 0.617146 10.50000 0.04448 0.03034 = 0.02637 -0.00522 0.00011 -0.00298 O31 6 0.552632 0.202036 0.540265 10.50000 0.04093 0.02347 = 0.03183 -0.00317 -0.00385 -0.00137 O35 6 0.488292 0.086802 0.370746 10.50000 0.04878 0.03241 = 0.02298 0.00525 0.00055 0.00148 C17 1 0.494386 0.176063 0.136681 11.00000 0.05725 0.03384 = 0.04150 -0.00551 0.01263 -0.00009 AFIX 13 H17 2 0.434772 0.138176 0.146296 11.00000 -1.20000 AFIX 0 O23 6 0.427928 0.023990 0.440191 10.50000 0.03342 0.01770 = 0.01857 -0.00040 -0.00228 0.00284 C9 1 0.453787 0.834145 0.158805 11.00000 0.04975 0.05715 = 0.04872 -0.00265 -0.00591 0.00895 AFIX 23 H9A 2 0.458832 0.809487 0.196644 11.00000 -1.20000 H9B 2 0.517797 0.868131 0.153189 11.00000 -1.20000 AFIX 0 O21 6 0.669381 0.053943 0.150983 11.00000 0.08273 0.09451 = 0.11988 0.01272 0.01647 0.01795 O25 6 0.614082 0.034088 0.496414 10.50000 0.02568 0.02008 = 0.02347 -0.00137 -0.00126 -0.00416 O11 6 0.507498 0.105713 0.493639 10.50000 0.03131 0.01763 = 0.01686 0.00118 -0.00080 -0.00056 O27 6 0.732339 -0.112840 0.601650 10.50000 0.04437 0.02595 = 0.03293 0.00240 -0.00762 0.00738 O22 6 0.565915 -0.043894 0.447923 10.50000 0.03235 0.02234 = 0.01893 -0.00414 0.00328 0.00076 C19 1 0.356777 0.892833 0.153785 11.00000 0.06231 0.08851 = 0.07858 -0.01498 0.00211 0.02146 AFIX 23 H19A 2 0.293764 0.860529 0.163995 11.00000 -1.20000 H19B 2 0.365653 0.940963 0.180070 11.00000 -1.20000 AFIX 0 C5 1 0.419327 0.798203 0.057043 11.00000 0.07108 0.06905 = 0.04178 0.01374 -0.00749 0.00560 AFIX 23 H5A 2 0.480081 0.830295 0.043541 11.00000 -1.20000 H5B 2 0.404616 0.750785 0.030839 11.00000 -1.20000 AFIX 0 C21 1 0.606417 0.049111 0.102522 11.00000 0.10336 0.04992 = 0.07201 -0.01476 0.02205 0.01851 AFIX 23 H21A 2 0.553320 0.004025 0.107204 11.00000 -1.20000 H21B 2 0.650485 0.032082 0.071381 11.00000 -1.20000 AFIX 0 C11 1 0.324317 0.856945 0.057834 11.00000 0.06937 0.08999 = 0.06538 0.02574 -0.01458 0.00810 AFIX 23 H11A 2 0.310403 0.880573 0.020179 11.00000 -1.20000 H11B 2 0.262052 0.823916 0.068327 11.00000 -1.20000 AFIX 0 C23 1 0.573148 0.174980 0.186554 11.00000 0.06059 0.05944 = 0.08897 0.00544 -0.00977 0.00052 AFIX 23 H23A 2 0.631531 0.214360 0.179177 11.00000 -1.20000 H23B 2 0.538081 0.195517 0.220044 11.00000 -1.20000 AFIX 0 C3 1 0.548486 0.134919 0.086602 11.00000 0.12069 0.05945 = 0.06376 -0.00275 0.03478 0.01626 AFIX 23 H3A 2 0.599863 0.175609 0.071955 11.00000 -1.20000 H3B 2 0.495190 0.123494 0.056707 11.00000 -1.20000 AFIX 0 C25 1 0.617287 0.085429 0.197748 11.00000 0.05754 0.07369 = 0.10489 0.01834 -0.00313 0.00925 AFIX 23 H25A 2 0.666913 0.087317 0.230226 11.00000 -1.20000 H25B 2 0.559400 0.046435 0.206711 11.00000 -1.20000 AFIX 0 O9 6 0.567984 0.250107 0.541098 10.50000 0.04483 0.01423 = 0.03625 -0.00028 -0.00394 -0.00066 O15 6 0.627994 -0.189492 0.518283 10.50000 0.04268 0.02393 = 0.03484 0.00103 -0.00495 -0.00183 O3 6 0.686608 -0.101847 0.572921 10.50000 0.03651 0.02295 = 0.03192 0.00250 -0.00439 -0.00180 O32 6 0.682111 0.041272 0.645420 10.50000 0.04512 0.03122 = 0.02247 -0.00390 -0.01039 0.00550 O7 6 0.569390 0.230464 0.429333 10.50000 0.05737 0.01782 = 0.03260 0.00620 0.00623 -0.00527 O29 6 0.499675 -0.134128 0.387781 10.50000 0.04139 0.02008 = 0.02433 -0.00367 0.00136 0.00145 O34 6 0.449193 0.094364 0.342304 10.50000 0.04700 0.02743 = 0.02326 0.00821 -0.00461 0.00679 O24 6 0.654025 -0.011224 0.352367 10.50000 0.05262 0.04216 = 0.02384 -0.00117 0.01196 0.00032 O19 6 0.727281 -0.138278 0.420504 10.50000 0.04744 0.03503 = 0.03954 -0.00948 0.01254 0.00890 HKLF 4 REM 2_a.res in P2(1)/n REM wR2 = 0.0761, GooF = S = 1.106, Restrained GooF = 1.106 for all data REM R1 = 0.0320 for 7178 Fo > 4sig(Fo) and 0.0383 for all 8006 data REM 693 parameters refined using 0 restraints END WGHT 0.0188 17.4282 REM Highest difference peak 0.890, deepest hole -1.810, 1-sigma level 0.094 Q1 1 0.5204 -0.0655 0.3620 11.00000 0.05 0.89 Q2 1 0.5237 0.0471 0.0766 11.00000 0.05 0.77 Q3 1 0.4741 0.1401 0.0647 11.00000 0.05 0.61 Q4 1 0.5855 0.1858 0.1406 11.00000 0.05 0.59 ; _shelx_res_checksum 72610 _shelx_hkl_file ; -3 0 0 0.30 0.90 -3 0 0 -0.20 1.50 3 0 0 1.10 1.50 3 0 0 1.60 0.80 -5 0 0 -3.40 1.80 5 0 0 0.20 1.50 5 0 0 -1.80 1.90 5 0 0 0.60 1.10 7 0 0 2.20 3.50 7 0 0 -4.20 2.80 7 0 0 1.10 2.20 8 0 0 980.80 41.00 8 0 0 1017.00 42.30 8 0 0 1011.40 38.50 8 0 0 1008.10 37.10 9 0 0 -2.80 3.00 9 0 0 -5.10 3.10 9 0 0 -7.30 3.80 10 0 0 283.37 17.90 10 0 0 292.27 20.70 10 0 0 321.87 22.30 10 0 0 311.47 17.20 11 0 0 -4.30 4.50 11 0 0 -4.00 3.70 11 0 0 -4.40 3.30 11 0 0 -5.80 4.40 12 0 0 1231.98 55.69 12 0 0 1151.78 52.99 12 0 0 1170.08 48.60 12 0 0 1232.68 47.20 13 0 0 -2.50 4.90 13 0 0 -2.70 3.40 13 0 0 -5.80 4.80 13 0 0 -3.60 4.20 14 0 0 18.50 7.80 14 0 0 27.30 10.30 15 0 0 0.60 7.30 15 0 0 -11.70 5.30 16 0 0 59.19 15.70 16 0 0 29.10 10.10 16 -1 0 10.70 8.00 16 -1 0 27.70 11.60 15 -1 0 152.78 23.00 15 -1 0 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986.90 48.80 12 -6 0 1003.10 46.60 12 -6 0 999.40 46.40 12 -6 0 928.31 32.20 12 -6 0 927.31 30.20 -12 6 0 1004.90 31.90 -12 6 0 958.60 31.70 11 -6 0 6.10 3.50 11 -6 0 3.30 2.10 11 -6 0 -6.80 4.40 11 -6 0 3.40 2.10 11 -6 0 2.70 3.20 11 -6 0 -3.30 6.70 11 -6 0 9.00 7.90 -11 6 0 3.30 2.40 -11 6 0 3.30 2.30 10 -6 0 163.08 14.70 10 -6 0 160.58 8.90 10 -6 0 192.98 13.60 10 -6 0 198.98 23.60 10 -6 0 142.09 11.80 10 -6 0 163.98 15.70 10 -6 0 166.28 17.00 -10 6 0 173.88 10.10 -10 6 0 165.58 8.90 9 -6 0 148.99 12.00 9 -6 0 165.78 14.70 9 -6 0 165.78 9.00 9 -6 0 143.79 15.60 9 -6 0 143.59 13.50 9 -6 0 159.58 8.80 -9 6 0 153.88 8.70 -9 6 0 172.98 8.90 8 -6 0 914.81 40.80 8 -6 0 874.41 37.20 8 -6 0 913.61 39.20 8 -6 0 873.41 35.90 -8 6 0 870.31 30.60 -8 6 0 872.61 35.30 -8 6 0 870.91 37.70 7 -6 0 731.93 31.10 7 -6 0 684.33 31.60 7 -6 0 688.43 25.60 7 -6 0 678.83 30.60 7 -6 0 678.73 33.00 7 -6 0 680.03 25.60 -7 6 0 679.33 30.20 -7 6 0 725.63 31.50 6 -6 0 271.87 17.70 6 -6 0 327.97 20.80 6 -6 0 325.77 14.50 6 -6 0 337.67 21.70 6 -6 0 303.57 14.20 -6 6 0 320.57 13.70 -6 6 0 335.97 14.30 -6 6 0 289.07 17.50 5 -6 0 275.77 16.30 5 -6 0 279.47 13.20 5 -6 0 289.47 13.40 5 -6 0 265.87 17.00 5 -6 0 306.67 22.80 -5 6 0 292.77 16.60 -5 6 0 278.47 16.10 -5 6 0 279.07 13.00 -5 6 0 259.87 16.90 -5 6 0 296.47 12.70 4 -6 0 1171.08 45.90 -4 6 0 1178.98 42.90 -4 6 0 1142.09 45.50 3 -6 0 740.03 26.40 3 -6 0 681.13 31.40 3 -6 0 678.63 28.00 3 -6 0 669.73 31.40 3 -6 0 726.93 28.70 -3 6 0 734.33 30.20 -3 6 0 690.33 28.10 2 -6 0 250.47 12.30 2 -6 0 246.18 13.00 2 -6 0 236.88 11.90 2 -6 0 231.98 16.10 2 -6 0 243.88 16.20 -2 6 0 244.08 16.20 -2 6 0 249.58 11.40 -2 6 0 273.37 13.50 -2 6 0 235.08 11.70 -2 6 0 241.48 16.20 1 -6 0 43.70 8.20 1 -6 0 43.30 5.40 1 -6 0 32.70 4.70 1 -6 0 35.00 5.10 1 -6 0 32.40 6.60 -1 6 0 31.70 7.00 -1 6 0 40.10 4.60 -1 6 0 46.90 8.40 -1 6 0 31.70 4.70 -1 6 0 39.10 5.10 -1 -6 0 31.30 6.70 -1 -6 0 29.00 3.90 -1 -6 0 31.20 4.50 -1 -6 0 36.90 4.90 -1 -6 0 41.60 7.40 1 6 0 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7 6 0 702.83 25.80 -8 -6 0 845.02 31.20 -8 -6 0 899.21 31.30 -8 -6 0 915.11 41.00 -8 -6 0 897.71 31.10 -8 -6 0 856.01 38.10 8 6 0 870.41 31.40 8 6 0 899.81 38.50 8 6 0 866.01 42.30 -9 -6 0 193.68 15.30 -9 -6 0 165.58 12.60 -9 -6 0 182.68 16.40 -9 -6 0 171.78 9.20 -9 -6 0 170.08 9.60 9 6 0 190.08 18.70 9 6 0 160.28 14.00 9 6 0 170.58 10.50 9 6 0 133.09 10.40 9 6 0 161.78 8.10 -10 -6 0 177.98 17.00 -10 -6 0 192.88 17.30 -10 -6 0 187.48 9.30 -10 -6 0 174.98 11.60 -10 -6 0 208.58 15.50 -10 -6 0 157.08 8.70 10 6 0 164.88 11.00 10 6 0 162.58 7.10 10 6 0 173.18 18.10 10 6 0 167.08 7.20 -11 -6 0 -1.70 6.70 -11 -6 0 -2.60 6.30 -11 -6 0 2.90 2.00 -11 -6 0 3.30 5.00 11 6 0 4.20 4.00 -12 -6 0 830.72 39.70 -12 -6 0 1042.80 49.30 -12 -6 0 941.51 39.50 12 6 0 982.10 38.50 12 6 0 920.91 36.20 -13 -6 0 3.80 6.70 -13 -6 0 1.40 4.50 -13 -6 0 0.70 4.70 13 6 0 3.50 4.60 13 6 0 1.80 4.40 -14 -6 0 1.90 6.40 14 6 0 -0.80 4.50 14 6 0 -5.30 4.10 15 6 0 -0.30 4.70 15 6 0 -9.20 4.00 15 -7 0 -1.60 9.70 15 -7 0 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14.20 -11 -7 0 244.68 18.80 11 7 0 229.98 13.80 -12 -7 0 24.60 5.40 -12 -7 0 25.20 9.70 -12 -7 0 17.90 9.20 -12 -7 0 27.30 8.00 12 7 0 19.90 5.60 12 7 0 13.10 5.70 -13 -7 0 13.20 8.00 -13 -7 0 7.00 7.20 -13 -7 0 0.60 7.60 13 7 0 6.20 4.70 13 7 0 -2.20 4.10 -14 -7 0 23.80 4.50 -14 -7 0 19.90 11.20 14 7 0 12.10 5.80 14 7 0 15.00 6.80 -15 -7 0 13.60 9.40 15 7 0 12.80 6.20 15 -8 0 7.20 9.40 15 -8 0 -34.50 12.50 -15 8 0 0.10 1.40 -15 8 0 0.60 1.60 14 -8 0 -2.00 12.50 14 -8 0 16.60 8.40 -14 8 0 7.40 2.90 -14 8 0 6.20 2.70 13 -8 0 19.70 10.00 13 -8 0 5.00 2.40 13 -8 0 8.30 2.50 13 -8 0 1.60 11.30 -13 8 0 11.40 3.30 -13 8 0 9.90 3.30 12 -8 0 16.30 3.60 12 -8 0 34.90 10.40 12 -8 0 21.70 14.70 12 -8 0 13.50 3.60 12 -8 0 11.70 7.20 12 -8 0 24.20 7.60 12 -8 0 17.60 7.50 -12 8 0 19.00 4.20 -12 8 0 13.00 3.80 11 -8 0 123.29 8.50 11 -8 0 124.99 20.90 11 -8 0 116.59 13.30 11 -8 0 103.99 15.60 11 -8 0 120.59 8.70 11 -8 0 123.89 17.40 11 -8 0 105.49 19.60 -11 8 0 129.59 8.70 -11 8 0 120.19 8.50 10 -8 0 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3.30 1.60 11 -4 4 -5.70 5.30 11 -4 4 5.30 7.10 11 -4 4 0.80 0.70 11 -4 4 -2.80 3.90 11 -4 4 3.70 1.00 11 -4 4 -4.60 4.20 -12 4 -4 36.00 3.10 -12 4 -4 40.60 2.80 12 -4 4 40.80 11.80 12 -4 4 37.60 11.30 13 -4 4 -6.80 5.80 13 -4 4 1.20 7.80 14 -4 4 101.69 19.80 14 -4 4 123.19 18.90 15 -4 4 4.20 8.00 16 -4 4 17.20 10.00 16 -4 4 19.90 12.70 16 3 -4 -3.30 8.10 15 3 -4 3.80 7.30 15 3 -4 7.10 6.10 14 3 -4 -2.90 4.50 14 3 -4 10.10 8.50 14 3 -4 1.00 4.80 13 3 -4 10.50 5.00 13 3 -4 17.00 5.90 -13 -3 4 18.20 8.80 12 3 -4 18.90 5.50 12 3 -4 17.60 8.50 12 3 -4 19.60 5.70 -12 -3 4 5.20 7.40 11 3 -4 64.69 8.40 11 3 -4 56.19 7.40 11 3 -4 67.39 12.90 -11 -3 4 65.89 12.30 -11 -3 4 57.19 5.30 -11 -3 4 69.49 5.90 -11 -3 4 49.99 4.60 10 3 -4 217.58 14.60 10 3 -4 160.88 16.60 10 3 -4 212.48 12.00 -10 -3 4 224.98 12.40 -10 -3 4 216.28 13.80 -10 -3 4 199.68 16.70 -10 -3 4 212.28 9.80 9 3 -4 58.39 6.90 9 3 -4 76.39 12.20 9 3 -4 61.49 6.50 -9 -3 4 60.39 4.20 -9 -3 4 55.69 4.60 -9 -3 4 64.99 7.40 -9 -3 4 55.89 3.60 -9 -3 4 59.49 10.20 -9 -3 4 73.69 9.50 8 3 -4 334.67 14.00 8 3 -4 313.57 13.60 8 3 -4 320.47 11.90 8 3 -4 324.17 11.00 8 3 -4 315.27 14.60 8 3 -4 297.37 19.80 -8 -3 4 319.27 19.20 -8 -3 4 325.87 18.90 -8 -3 4 314.37 12.80 -8 -3 4 315.87 12.10 -8 -3 4 323.57 13.00 7 3 -4 1075.19 43.50 -7 -3 4 1177.88 44.50 -7 -3 4 1076.59 41.00 6 3 -4 20.00 2.60 6 3 -4 11.00 2.60 6 3 -4 16.00 2.50 6 3 -4 13.50 5.10 6 3 -4 8.10 2.60 -6 -3 4 9.80 3.80 -6 -3 4 7.90 2.20 -6 -3 4 12.80 4.00 -6 -3 4 10.40 2.50 -5 -3 4 2000.40 68.79 -5 -3 4 1893.91 65.59 4 3 -4 114.99 4.30 4 3 -4 111.59 4.40 4 3 -4 107.29 8.60 4 3 -4 128.69 6.80 4 3 -4 120.19 5.90 -4 -3 4 112.19 9.00 -4 -3 4 113.19 8.70 -4 -3 4 117.09 6.20 -4 -3 4 118.79 6.10 -4 -3 4 114.49 10.30 3 3 -4 459.45 20.30 -3 -3 4 462.55 20.90 -3 -3 4 441.46 16.50 2 3 -4 73.09 4.40 2 3 -4 75.29 7.10 2 3 -4 68.09 4.80 -2 -3 4 63.99 6.70 -2 -3 4 82.59 4.80 -2 -3 4 89.09 7.70 -2 -3 4 71.69 4.70 -2 -3 4 97.19 9.10 1 3 -4 19.20 3.00 1 3 -4 23.80 2.90 1 3 -4 33.90 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250.57 19.40 1 6 -9 226.38 13.10 1 6 -9 249.08 12.40 -1 -6 9 212.68 18.40 -1 -6 9 230.38 10.40 -1 -6 9 245.68 19.10 -1 -6 9 229.18 11.30 -1 -6 9 236.28 12.40 -1 -6 9 272.97 22.40 -1 -6 9 227.48 12.80 0 6 -9 268.17 14.50 0 6 -9 281.97 13.40 0 6 -9 251.97 18.30 0 -6 9 280.77 20.50 0 -6 9 283.07 12.50 0 -6 9 274.77 13.80 0 -6 9 275.17 23.20 0 -6 9 269.97 13.60 0 -6 9 283.57 14.20 0 -6 9 272.47 20.60 -1 6 -9 891.21 39.10 1 -6 9 923.41 46.60 1 -6 9 911.51 43.30 1 -6 9 891.51 33.00 1 -6 9 860.21 41.40 2 -6 9 2720.93 98.19 2 -6 9 2774.42 103.59 -3 6 -9 1043.20 38.40 -3 6 -9 1015.60 44.20 -3 6 -9 1051.29 39.60 3 -6 9 1094.59 38.80 3 -6 9 1026.30 47.50 3 -6 9 1037.60 46.90 3 -6 9 1091.59 51.39 -4 6 -9 64.19 8.70 -4 6 -9 55.19 10.80 4 -6 9 67.69 13.30 4 -6 9 67.89 9.70 4 -6 9 83.69 15.10 4 -6 9 63.19 7.40 4 -6 9 85.79 13.50 4 -6 9 86.89 9.70 -5 6 -9 199.08 12.30 -5 6 -9 210.78 11.20 -5 6 -9 202.58 16.60 5 -6 9 214.18 19.10 5 -6 9 214.08 18.10 5 -6 9 225.98 16.30 5 -6 9 212.88 12.00 5 -6 9 206.18 11.40 5 -6 9 209.68 13.80 -6 6 -9 26.40 4.70 -6 6 -9 27.50 8.00 -6 6 -9 30.60 5.40 6 -6 9 39.00 5.40 6 -6 9 43.30 11.80 6 -6 9 16.70 7.30 6 -6 9 30.60 6.30 6 -6 9 29.00 11.10 6 -6 9 30.60 5.20 6 -6 9 39.30 8.20 -7 6 -9 32.90 5.00 -7 6 -9 16.60 7.00 -7 6 -9 29.80 5.30 7 -6 9 21.90 4.10 7 -6 9 20.90 4.50 7 -6 9 28.30 11.10 7 -6 9 17.60 10.00 7 -6 9 16.00 9.30 7 -6 9 32.30 9.00 7 -6 9 28.20 7.30 -8 6 -9 261.77 13.90 -8 6 -9 260.77 12.90 -8 6 -9 302.57 22.50 8 -6 9 262.97 23.30 8 -6 9 263.87 23.00 8 -6 9 262.57 20.50 8 -6 9 253.17 20.40 8 -6 9 251.07 13.50 8 -6 9 267.87 17.70 -9 6 -9 341.77 14.90 -9 6 -9 331.97 25.00 9 -6 9 321.47 17.10 9 -6 9 323.07 25.60 9 -6 9 319.07 22.30 9 -6 9 317.97 23.00 9 -6 9 350.46 28.30 -10 6 -9 139.99 8.90 10 -6 9 144.19 18.80 10 -6 9 142.09 18.20 10 -6 9 119.29 19.70 10 -6 9 172.98 16.50 10 -6 9 141.49 9.60 -11 6 -9 9.50 3.40 11 -6 9 4.30 3.10 11 -6 9 4.40 6.90 11 -6 9 1.80 6.40 11 -6 9 1.60 8.40 11 -6 9 0.30 5.30 -12 6 -9 4.70 3.10 12 -6 9 6.10 3.50 12 -6 9 22.60 8.50 12 -6 9 13.50 9.30 12 -6 9 14.30 3.80 12 -6 9 12.00 6.90 12 -6 9 10.10 7.70 -13 6 -9 98.39 7.40 13 -6 9 90.89 7.00 13 -6 9 94.19 19.60 13 -6 9 72.29 6.00 -14 6 -9 63.79 5.30 -14 6 -9 50.99 5.90 14 -6 9 47.60 2.40 14 -6 9 50.09 15.10 14 -6 9 31.70 11.90 -15 6 -9 5.90 2.40 -15 6 -9 6.40 2.20 15 -6 9 26.50 14.40 -15 -5 9 34.80 10.50 14 5 -9 37.90 4.70 14 5 -9 32.90 4.50 -14 -5 9 66.59 13.40 -14 -5 9 46.80 6.40 13 5 -9 10.00 2.90 13 5 -9 11.70 3.00 -13 -5 9 20.60 10.70 -13 -5 9 13.20 8.00 -13 -5 9 10.00 4.10 12 5 -9 286.77 21.20 12 5 -9 198.58 13.20 -12 -5 9 208.68 12.60 -12 -5 9 236.68 19.10 -12 -5 9 270.87 25.80 -12 -5 9 248.98 19.90 -12 -5 9 207.88 11.90 11 5 -9 55.89 11.40 11 5 -9 32.20 4.10 11 5 -9 33.30 6.10 11 5 -9 33.60 3.10 11 5 -9 35.70 3.20 -11 -5 9 30.90 5.50 -11 -5 9 29.60 12.10 -11 -5 9 40.10 6.30 -11 -5 9 38.70 10.20 -11 -5 9 46.10 10.70 10 5 -9 6.00 1.20 10 5 -9 8.70 3.50 10 5 -9 3.60 4.00 10 5 -9 10.20 6.70 10 5 -9 6.20 1.30 -10 -5 9 12.90 4.10 -10 -5 9 22.20 9.70 -10 -5 9 11.20 7.20 -10 -5 9 9.10 7.30 9 5 -9 88.29 6.90 9 5 -9 86.69 11.30 9 5 -9 122.09 16.20 -9 -5 9 94.29 7.50 -9 -5 9 94.69 13.80 -9 -5 9 92.29 16.50 -9 -5 9 102.69 13.60 8 5 -9 760.12 37.30 8 5 -9 761.12 30.50 8 5 -9 766.12 27.90 -8 -5 9 722.83 43.00 -8 -5 9 775.42 28.70 -8 -5 9 729.13 37.30 -8 -5 9 762.32 34.90 -8 -5 9 792.42 29.00 7 5 -9 856.91 39.90 7 5 -9 863.11 33.70 7 5 -9 894.61 31.20 -7 -5 9 870.41 31.80 -7 -5 9 890.01 37.90 -7 -5 9 880.61 41.30 -7 -5 9 880.61 45.30 -7 -5 9 893.61 32.20 -6 -5 9 2887.61 106.99 5 5 -9 18.70 3.90 5 5 -9 10.90 8.20 5 5 -9 13.70 4.00 -5 -5 9 13.40 6.00 -5 -5 9 12.10 3.50 -5 -5 9 12.50 3.80 -5 -5 9 2.20 5.10 -4 -5 9 1852.81 71.99 -4 -5 9 2006.50 78.49 3 5 -9 -0.30 2.40 3 5 -9 9.40 7.70 3 5 -9 -3.00 2.50 -3 -5 9 -7.50 4.90 -3 -5 9 -4.10 4.00 -3 -5 9 -3.90 3.80 -3 -5 9 -1.60 2.40 -3 -5 9 0.30 0.90 2 5 -9 500.55 27.70 2 5 -9 515.35 22.60 2 5 -9 563.04 21.40 -2 -5 9 515.85 32.10 -2 -5 9 567.94 22.20 -2 -5 9 610.64 28.80 1 5 -9 2.50 2.00 1 5 -9 1.70 2.50 1 5 -9 8.60 6.40 1 5 -9 8.40 3.00 -1 -5 9 5.90 2.00 -1 -5 9 4.00 2.50 -1 -5 9 15.10 6.30 -1 -5 9 -1.00 2.20 -1 -5 9 8.50 6.20 0 5 -9 35.30 4.80 0 5 -9 31.30 4.50 0 5 -9 39.50 5.60 0 -5 9 44.80 5.70 0 -5 9 30.10 4.10 0 -5 9 32.60 9.50 0 -5 9 35.10 5.50 0 -5 9 49.40 11.60 -1 5 -9 0.70 2.40 -1 5 -9 5.70 2.90 -1 5 -9 2.40 3.30 -1 5 -9 4.30 2.50 1 -5 9 -8.10 4.20 1 -5 9 4.60 2.20 1 -5 9 4.30 2.80 1 -5 9 3.30 6.00 1 -5 9 6.40 2.70 -2 5 -9 234.08 12.50 -2 5 -9 224.78 11.20 -2 5 -9 236.48 12.80 -2 5 -9 221.18 15.50 2 -5 9 235.28 11.80 2 -5 9 198.88 17.00 2 -5 9 217.48 19.50 2 -5 9 219.88 11.90 2 -5 9 208.98 11.70 -3 5 -9 442.46 24.00 -3 5 -9 430.86 18.80 -3 5 -9 422.96 19.90 -3 5 -9 409.86 17.20 3 -5 9 407.56 17.60 3 -5 9 428.56 28.30 3 -5 9 433.36 19.10 3 -5 9 406.76 24.90 3 -5 9 401.46 24.70 3 -5 9 427.06 18.20 -4 5 -9 259.37 17.90 -4 5 -9 283.47 16.00 -4 5 -9 255.87 15.40 4 -5 9 295.97 20.20 4 -5 9 275.77 13.10 4 -5 9 268.97 13.30 4 -5 9 249.78 19.20 4 -5 9 254.77 14.60 4 -5 9 270.67 22.10 -5 5 -9 1034.10 37.10 -5 5 -9 1059.49 40.70 -5 5 -9 1061.19 44.80 5 -5 9 1085.79 47.30 5 -5 9 1028.30 39.50 5 -5 9 984.80 44.70 5 -5 9 1018.90 35.90 5 -5 9 1028.80 49.20 -6 5 -9 909.51 42.20 -6 5 -9 950.80 34.20 -6 5 -9 942.01 38.60 6 -5 9 984.70 47.00 6 -5 9 937.01 33.60 6 -5 9 913.71 32.60 6 -5 9 908.81 41.90 6 -5 9 927.31 37.40 6 -5 9 993.50 45.10 -7 5 -9 2.80 3.40 -7 5 -9 2.50 2.30 -7 5 -9 3.40 4.20 -7 5 -9 -0.20 2.30 7 -5 9 5.20 6.20 7 -5 9 0.50 1.80 7 -5 9 1.90 5.30 7 -5 9 2.70 4.80 7 -5 9 2.50 3.10 7 -5 9 -2.70 1.90 7 -5 9 1.90 3.90 -8 5 -9 50.79 5.70 -8 5 -9 42.30 5.90 -8 5 -9 52.09 11.00 8 -5 9 42.30 8.60 8 -5 9 50.29 11.90 8 -5 9 58.89 13.30 8 -5 9 38.70 9.00 8 -5 9 60.69 11.20 8 -5 9 43.70 5.90 -9 5 -9 10.70 6.10 -9 5 -9 5.20 3.00 9 -5 9 0.40 7.30 9 -5 9 3.60 6.30 9 -5 9 3.70 4.90 9 -5 9 -3.60 5.90 9 -5 9 17.10 6.70 -10 5 -9 345.07 15.00 10 -5 9 369.46 25.10 10 -5 9 329.77 27.40 10 -5 9 348.67 25.10 10 -5 9 319.47 21.10 10 -5 9 382.76 16.20 -11 5 -9 2.40 2.60 11 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2.10 10 4 -9 -1.00 2.40 10 4 -9 7.90 6.00 10 4 -9 -3.50 2.10 -10 -4 9 -6.40 4.40 -10 -4 9 -2.80 5.30 -10 -4 9 -0.20 2.80 -10 -4 9 0.60 8.10 9 4 -9 74.69 12.70 9 4 -9 65.79 4.70 9 4 -9 63.79 5.70 9 4 -9 68.19 7.90 9 4 -9 64.79 4.70 -9 -4 9 77.19 11.70 -9 -4 9 63.59 5.90 -9 -4 9 81.49 6.70 -9 -4 9 60.99 12.80 -9 -4 9 77.09 11.30 8 4 -9 100.59 4.80 8 4 -9 99.29 13.50 8 4 -9 100.09 6.90 8 4 -9 94.19 8.20 8 4 -9 85.49 4.60 -8 -4 9 87.89 7.00 -8 -4 9 92.09 13.20 -8 -4 9 72.29 13.60 -8 -4 9 95.39 7.10 -8 -4 9 93.89 10.40 7 4 -9 485.25 15.10 7 4 -9 483.05 26.00 7 4 -9 447.46 14.90 7 4 -9 467.65 20.80 7 4 -9 513.45 19.10 -7 -4 9 459.45 26.20 -7 -4 9 453.15 29.70 -7 -4 9 470.65 19.50 -7 -4 9 460.25 19.10 -7 -4 9 492.25 24.20 6 4 -9 152.88 10.50 6 4 -9 179.08 9.70 6 4 -9 162.68 16.40 -6 -4 9 175.98 18.50 -6 -4 9 163.48 9.70 -6 -4 9 184.28 13.20 -6 -4 9 145.89 14.40 -6 -4 9 167.78 9.90 5 4 -9 256.37 13.90 5 4 -9 277.87 18.70 5 4 -9 275.47 12.60 -5 -4 9 272.07 13.00 -5 -4 9 273.97 13.20 -5 -4 9 274.77 22.60 4 4 -9 6.50 6.60 4 4 -9 6.80 1.10 4 4 -9 3.30 5.40 4 4 -9 6.80 3.20 -4 -4 9 10.20 1.40 -4 -4 9 2.70 2.60 -4 -4 9 4.40 2.80 -4 -4 9 -6.10 4.70 -4 -4 9 -3.10 3.40 3 4 -9 390.66 15.80 3 4 -9 350.66 21.20 3 4 -9 359.56 18.90 3 4 -9 397.36 26.60 -3 -4 9 383.66 20.10 -3 -4 9 358.26 16.20 -3 -4 9 393.86 26.30 2 4 -9 1315.17 57.99 -2 -4 9 1361.76 58.19 1 4 -9 289.57 13.10 1 4 -9 312.97 14.70 1 4 -9 316.27 18.10 1 4 -9 298.67 12.50 -1 -4 9 307.77 26.30 -1 -4 9 291.07 13.50 -1 -4 9 311.87 19.30 -1 -4 9 287.57 13.70 -1 -4 9 303.17 12.00 0 4 -9 -1.80 0.90 0 4 -9 -3.40 3.60 0 4 -9 0.20 2.40 0 4 -9 -1.20 1.70 0 4 -9 1.90 2.10 0 -4 9 9.10 5.70 0 -4 9 1.80 1.50 0 -4 9 0.80 1.70 0 -4 9 0.40 4.10 0 -4 9 2.20 1.50 -1 4 -9 971.80 45.40 -1 4 -9 931.61 33.90 -1 4 -9 975.90 38.40 1 -4 9 935.11 44.90 1 -4 9 931.71 33.30 -2 4 -9 1600.54 65.59 2 -4 9 1607.54 65.49 -3 4 -9 46.30 6.80 -3 4 -9 69.89 6.40 -3 4 -9 67.49 10.20 -3 4 -9 105.89 16.10 3 -4 9 66.39 12.10 3 -4 9 56.59 7.00 3 -4 9 65.99 7.80 3 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161.68 16.60 9 -4 9 114.69 17.40 9 -4 9 135.99 13.60 9 -4 9 146.59 16.30 9 -4 9 109.89 13.40 -10 4 -9 118.59 7.50 10 -4 9 128.59 8.30 10 -4 9 131.09 12.50 10 -4 9 85.39 14.00 10 -4 9 113.09 19.40 10 -4 9 137.99 15.80 -11 4 -9 39.60 4.80 11 -4 9 35.00 7.20 11 -4 9 34.10 7.80 11 -4 9 34.50 4.60 11 -4 9 23.70 8.40 11 -4 9 33.80 12.70 -12 4 -9 13.70 3.30 12 -4 9 12.50 7.10 12 -4 9 11.90 2.80 12 -4 9 12.20 8.20 13 -4 9 8.50 2.10 13 -4 9 -0.20 7.80 13 -4 9 4.70 7.60 -14 4 -9 152.68 7.40 14 -4 9 167.58 22.30 14 -4 9 179.18 32.30 15 -4 9 3.50 8.40 15 -4 9 13.80 9.80 15 3 -9 15.30 7.90 15 3 -9 1.40 7.50 14 3 -9 70.49 9.20 14 3 -9 60.19 8.30 13 3 -9 5.80 4.40 13 3 -9 15.80 5.50 -13 -3 9 4.90 5.20 -13 -3 9 10.50 3.50 -13 -3 9 2.90 5.30 -13 -3 9 15.10 7.90 12 3 -9 739.43 28.50 12 3 -9 806.82 38.10 12 3 -9 760.62 31.20 -12 -3 9 747.33 34.50 -12 -3 9 708.93 27.30 -12 -3 9 725.83 35.90 -12 -3 9 711.33 32.50 -12 -3 9 737.23 25.00 11 3 -9 0.10 3.00 11 3 -9 12.80 5.50 11 3 -9 0.90 2.60 11 3 -9 -1.20 3.20 -11 -3 9 -4.20 7.10 -11 -3 9 10.50 5.50 -11 -3 9 9.70 3.20 -11 -3 9 2.20 2.80 -11 -3 9 -0.50 4.90 10 3 -9 603.64 31.70 10 3 -9 605.24 23.90 10 3 -9 633.94 23.70 10 3 -9 602.74 22.10 10 3 -9 641.54 25.50 -10 -3 9 637.74 24.00 -10 -3 9 608.14 30.40 -10 -3 9 648.24 30.50 -10 -3 9 597.34 22.60 -10 -3 9 707.83 35.40 9 3 -9 115.89 7.40 9 3 -9 112.89 7.00 9 3 -9 132.29 9.20 9 3 -9 117.49 7.50 9 3 -9 130.09 12.60 -9 -3 9 111.29 11.50 -9 -3 9 106.59 7.20 -9 -3 9 143.39 13.70 -9 -3 9 110.89 7.80 -9 -3 9 159.68 17.20 8 3 -9 261.17 13.70 8 3 -9 278.27 11.40 8 3 -9 263.27 11.90 8 3 -9 257.67 17.40 8 3 -9 252.67 11.20 -8 -3 9 239.88 17.70 -8 -3 9 250.07 12.00 -8 -3 9 253.77 12.30 -8 -3 9 263.37 16.20 -8 -3 9 265.57 21.00 7 3 -9 47.20 4.00 7 3 -9 51.29 5.60 7 3 -9 53.19 9.20 7 3 -9 37.80 6.00 7 3 -9 57.59 4.20 -7 -3 9 55.19 8.50 -7 -3 9 56.29 6.30 -7 -3 9 49.30 5.70 -7 -3 9 56.89 11.60 6 3 -9 -5.60 2.00 6 3 -9 1.00 2.40 6 3 -9 1.10 4.80 6 3 -9 2.70 4.60 6 3 -9 4.60 1.50 -6 -3 9 0.10 3.10 -6 -3 9 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17.00 -5 -12 10 216.68 16.00 -5 -12 10 205.58 28.80 4 12 -10 17.80 5.50 4 12 -10 8.50 5.30 -4 -12 10 8.80 2.20 -4 -12 10 4.70 5.70 -4 -12 10 14.10 7.40 -4 -12 10 -2.40 12.40 -4 -12 10 10.20 2.30 -4 -12 10 11.40 12.50 -4 -12 10 9.50 7.10 3 12 -10 2.40 5.50 3 12 -10 8.80 5.10 -3 -12 10 5.90 2.80 -3 -12 10 -2.50 4.50 -3 -12 10 3.60 6.60 -3 -12 10 3.70 11.60 -3 -12 10 -1.60 4.40 -3 -12 10 -5.40 12.70 -3 -12 10 5.10 2.90 2 12 -10 417.26 38.60 2 12 -10 409.26 25.10 2 12 -10 450.35 23.00 -2 -12 10 509.55 23.50 -2 -12 10 482.65 19.80 -2 -12 10 493.05 25.30 -2 -12 10 481.25 24.70 -2 -12 10 535.05 43.00 -2 -12 10 462.75 32.30 -2 -12 10 395.86 35.20 1 12 -10 259.87 18.70 1 12 -10 257.97 15.70 1 12 -10 190.78 29.00 -1 -12 10 230.48 26.60 -1 -12 10 318.27 33.70 -1 -12 10 245.58 23.10 -1 -12 10 256.67 13.80 -1 -12 10 249.88 15.10 -1 -12 10 230.38 16.60 -1 -12 10 227.58 16.30 0 12 -10 1598.64 57.89 0 12 -10 1552.04 73.99 0 12 -10 1592.44 61.79 0 -12 10 1753.22 83.79 0 -12 10 1729.73 58.99 0 -12 10 1631.64 72.39 0 -12 10 1718.53 56.89 0 -12 10 1577.54 59.39 0 -12 10 1503.95 59.59 0 -12 10 1663.33 77.79 -1 12 -10 232.58 15.20 -1 12 -10 192.98 15.60 -1 12 -10 168.78 24.80 1 -12 10 210.48 28.40 1 -12 10 211.58 16.00 1 -12 10 219.68 14.30 1 -12 10 189.48 22.40 1 -12 10 190.18 14.90 1 -12 10 201.08 29.90 1 -12 10 193.88 15.10 -2 12 -10 1084.79 44.90 -2 12 -10 1120.29 41.80 2 -12 10 1054.29 58.49 2 -12 10 1026.60 42.40 2 -12 10 1075.09 44.30 2 -12 10 1010.20 55.89 2 -12 10 1055.49 43.20 2 -12 10 1037.50 62.19 2 -12 10 1078.49 41.80 -3 12 -10 148.49 12.40 3 -12 10 153.18 27.10 3 -12 10 149.29 14.60 3 -12 10 161.98 13.90 3 -12 10 165.38 25.10 3 -12 10 196.88 16.00 3 -12 10 134.89 23.30 3 -12 10 144.49 12.90 -4 12 -10 497.25 23.30 4 -12 10 468.15 27.30 4 -12 10 457.65 24.90 4 -12 10 465.75 40.80 4 -12 10 431.86 38.70 4 -12 10 416.26 23.70 4 -12 10 460.25 37.00 -5 12 -10 178.78 13.10 5 -12 10 181.98 28.60 5 -12 10 193.78 17.00 5 -12 10 152.78 25.10 5 -12 10 165.48 14.00 5 -12 10 203.88 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21.70 21.70 -11 -11 10 34.70 7.80 10 11 -10 111.99 12.90 -10 -11 10 108.99 17.70 -10 -11 10 123.79 12.10 -10 -11 10 133.39 30.80 -10 -11 10 106.49 13.70 9 11 -10 296.97 19.20 -9 -11 10 292.77 30.80 -9 -11 10 347.97 20.00 -9 -11 10 352.36 21.90 -9 -11 10 447.26 39.70 -9 -11 10 295.37 25.40 8 11 -10 47.90 8.70 -8 -11 10 65.39 10.90 -8 -11 10 75.59 17.60 -8 -11 10 37.80 8.10 -8 -11 10 53.79 12.50 7 11 -10 112.69 14.10 7 11 -10 97.09 12.30 -7 -11 10 60.79 10.80 -7 -11 10 48.60 18.80 -7 -11 10 94.99 11.50 -7 -11 10 100.49 19.10 -7 -11 10 90.39 16.60 6 11 -10 129.39 17.80 -6 -11 10 88.79 15.50 -6 -11 10 138.19 22.50 -6 -11 10 132.39 25.30 -6 -11 10 98.79 12.10 5 11 -10 54.09 10.40 5 11 -10 77.79 9.70 5 11 -10 54.49 17.70 -5 -11 10 70.89 10.40 -5 -11 10 79.99 17.70 -5 -11 10 71.59 20.10 -5 -11 10 68.29 10.00 -5 -11 10 62.59 13.80 4 11 -10 50.69 8.20 4 11 -10 36.80 9.40 4 11 -10 33.40 19.40 -4 -11 10 47.70 3.40 -4 -11 10 45.10 15.50 -4 -11 10 50.09 8.90 -4 -11 10 44.80 8.50 -4 -11 10 65.69 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86.99 12.30 9 -7 21 85.59 11.50 9 -7 21 85.79 25.80 9 -7 21 46.00 18.30 10 -7 21 3.30 8.00 -11 -6 21 16.30 7.40 -11 -6 21 30.80 7.60 10 6 -21 -14.10 8.00 10 6 -21 8.10 7.00 -10 -6 21 -1.50 4.60 -10 -6 21 19.80 6.70 -10 -6 21 10.00 22.90 9 6 -21 20.70 8.50 9 6 -21 19.20 9.70 -9 -6 21 16.00 19.70 -9 -6 21 34.70 8.50 -9 -6 21 13.00 6.40 8 6 -21 80.69 14.10 8 6 -21 67.79 12.80 -8 -6 21 73.39 11.20 -8 -6 21 79.49 12.30 -8 -6 21 55.99 23.50 7 6 -21 47.50 10.70 7 6 -21 36.60 3.60 7 6 -21 49.90 11.90 -7 -6 21 39.20 8.50 -7 -6 21 40.90 9.50 -7 -6 21 41.20 3.80 -7 -6 21 35.50 23.00 6 6 -21 108.19 28.90 6 6 -21 126.09 14.50 6 6 -21 124.79 16.60 6 6 -21 112.39 7.90 -6 -6 21 112.49 8.10 -6 -6 21 150.78 29.30 -6 -6 21 108.89 13.20 -6 -6 21 142.29 14.60 5 6 -21 18.60 7.60 5 6 -21 23.90 9.40 5 6 -21 7.40 19.20 -5 -6 21 36.80 8.00 -5 -6 21 32.30 21.80 -5 -6 21 39.40 10.00 -5 -6 21 23.60 5.00 4 6 -21 51.09 7.50 4 6 -21 59.69 9.80 4 6 -21 59.19 25.10 4 6 -21 62.09 12.50 4 6 -21 47.60 10.00 -4 -6 21 59.29 9.90 -4 -6 21 48.60 9.10 -4 -6 21 65.79 20.60 -4 -6 21 82.39 14.10 -4 -6 21 66.49 7.80 3 6 -21 254.47 38.90 3 6 -21 248.68 19.60 3 6 -21 220.58 19.50 3 6 -21 237.38 14.80 3 6 -21 263.27 16.90 -3 -6 21 245.98 17.50 -3 -6 21 259.47 23.10 -3 -6 21 219.18 19.10 -3 -6 21 300.97 41.80 -3 -6 21 263.57 14.40 2 6 -21 39.50 12.10 2 6 -21 50.69 11.10 2 6 -21 40.60 7.40 2 6 -21 49.90 21.60 2 6 -21 56.99 9.20 -2 -6 21 47.00 9.20 -2 -6 21 47.30 7.40 -2 -6 21 56.59 19.80 -2 -6 21 30.60 7.40 -2 -6 21 46.50 15.10 1 6 -21 445.96 26.80 1 6 -21 476.95 29.20 1 6 -21 430.46 44.90 1 6 -21 430.56 22.80 1 6 -21 416.36 22.80 -1 -6 21 441.16 21.10 -1 -6 21 470.25 24.20 -1 -6 21 426.06 34.60 -1 -6 21 440.56 24.10 -1 -6 21 491.85 46.00 0 6 -21 173.28 18.00 0 6 -21 175.28 13.90 0 6 -21 168.28 14.00 0 6 -21 147.89 32.00 0 6 -21 205.58 17.40 0 -6 21 179.48 12.80 0 -6 21 230.28 35.50 0 -6 21 157.68 14.00 0 -6 21 216.98 15.60 0 -6 21 212.98 27.80 -1 6 -21 84.59 15.10 -1 6 -21 68.99 10.80 -1 6 -21 73.49 10.50 -1 6 -21 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8.40 -7 6 -21 34.70 9.70 7 -6 21 45.80 9.20 7 -6 21 28.60 16.80 7 -6 21 44.90 9.20 -8 6 -21 124.99 19.80 -8 6 -21 153.48 14.50 8 -6 21 150.68 13.50 8 -6 21 106.39 25.40 8 -6 21 127.49 14.30 8 -6 21 124.59 29.20 -9 6 -21 227.78 21.40 -9 6 -21 228.38 15.50 -9 6 -21 215.68 17.20 9 -6 21 213.48 33.30 9 -6 21 196.58 30.80 9 -6 21 196.88 15.00 9 -6 21 171.88 15.20 -10 6 -21 11.30 8.30 10 -6 21 32.50 22.40 10 -6 21 20.50 7.40 -12 -5 21 10.60 5.00 11 5 -21 -8.10 3.30 -11 -5 21 10.40 5.10 -11 -5 21 1.60 4.70 -11 -5 21 -10.90 26.40 10 5 -21 375.06 25.10 10 5 -21 368.16 27.10 -10 -5 21 401.16 22.20 -10 -5 21 340.37 43.90 -10 -5 21 368.66 22.10 9 5 -21 4.90 5.70 9 5 -21 14.00 7.70 -9 -5 21 7.00 5.90 -9 -5 21 -8.30 19.50 -9 -5 21 14.00 5.80 8 5 -21 157.98 18.40 8 5 -21 143.89 15.10 -8 -5 21 174.88 14.60 -8 -5 21 145.69 29.20 -8 -5 21 154.98 14.00 7 5 -21 -12.00 20.20 7 5 -21 18.40 6.90 7 5 -21 10.30 6.80 7 5 -21 4.10 2.90 -7 -5 21 3.90 5.40 -7 -5 21 13.00 3.70 -7 -5 21 10.10 5.60 -7 -5 21 27.90 18.40 6 5 -21 542.15 30.10 6 5 -21 505.25 22.00 6 5 -21 536.65 29.40 -6 -5 21 579.74 57.49 -6 -5 21 557.24 22.50 -6 -5 21 506.55 26.50 -6 -5 21 539.85 28.70 5 5 -21 5.30 6.50 5 5 -21 10.10 6.30 5 5 -21 2.60 3.70 5 5 -21 1.20 16.80 -5 -5 21 3.70 7.00 -5 -5 21 16.30 7.10 -5 -5 21 10.80 15.10 4 5 -21 350.66 18.10 4 5 -21 325.07 45.20 4 5 -21 337.87 19.60 4 5 -21 366.86 23.30 4 5 -21 395.16 24.20 -4 -5 21 371.46 44.10 -4 -5 21 343.47 20.70 -4 -5 21 353.86 24.30 -4 -5 21 398.66 18.20 -4 -5 21 317.87 19.90 3 5 -21 117.59 12.90 3 5 -21 94.89 14.10 3 5 -21 118.59 10.30 3 5 -21 114.79 15.70 3 5 -21 124.39 27.30 -3 -5 21 95.29 9.30 -3 -5 21 103.79 12.60 -3 -5 21 76.09 22.60 -3 -5 21 96.99 12.30 -3 -5 21 108.99 17.20 2 5 -21 9.90 7.00 2 5 -21 18.20 7.60 2 5 -21 15.90 18.80 2 5 -21 6.40 4.60 2 5 -21 17.20 6.40 -2 -5 21 13.90 4.90 -2 -5 21 14.80 6.20 -2 -5 21 14.50 11.40 -2 -5 21 17.20 15.40 -2 -5 21 27.10 7.50 1 5 -21 -1.30 6.10 1 5 -21 0.60 4.20 1 5 -21 2.10 15.90 1 5 -21 0.70 5.20 1 5 -21 1.00 4.60 -1 -5 21 4.10 5.50 -1 -5 21 35.50 16.50 -1 -5 21 12.60 13.00 -1 -5 21 6.40 3.90 -1 -5 21 8.20 5.50 0 5 -21 36.70 23.30 0 5 -21 67.49 10.10 0 5 -21 55.69 11.50 0 5 -21 61.69 12.60 0 5 -21 67.59 9.40 0 -5 21 52.89 18.10 0 -5 21 60.89 9.90 0 -5 21 71.39 10.30 0 -5 21 60.69 8.80 -1 5 -21 1.40 4.70 -1 5 -21 7.70 7.00 -1 5 -21 26.00 19.50 -1 5 -21 1.90 4.30 -1 5 -21 -6.00 4.60 1 -5 21 0.20 5.30 1 -5 21 14.50 11.00 1 -5 21 11.70 14.80 1 -5 21 -3.70 4.20 -2 5 -21 584.84 30.10 -2 5 -21 549.45 49.50 -2 5 -21 554.84 33.10 -2 5 -21 542.05 28.80 2 -5 21 546.45 26.50 2 -5 21 602.64 39.60 2 -5 21 558.64 47.60 2 -5 21 550.44 27.20 2 -5 21 563.94 27.60 -3 5 -21 216.18 14.70 -3 5 -21 171.98 32.80 -3 5 -21 208.68 17.20 -3 5 -21 235.18 18.20 3 -5 21 217.58 15.70 3 -5 21 215.28 15.60 3 -5 21 236.58 35.70 3 -5 21 163.18 26.50 3 -5 21 192.18 14.50 -4 5 -21 77.99 10.30 -4 5 -21 91.79 13.10 -4 5 -21 64.79 11.20 -4 5 -21 49.40 20.80 4 -5 21 109.59 20.50 4 -5 21 95.99 12.10 4 -5 21 106.59 26.40 4 -5 21 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23 59.99 26.10 2 -8 23 36.80 9.60 2 -8 23 32.10 21.40 -3 8 -23 -10.70 5.10 -3 8 -23 -1.60 5.40 -3 8 -23 -3.10 6.30 3 -8 23 -5.80 5.40 3 -8 23 -7.70 22.80 3 -8 23 -1.90 5.90 3 -8 23 -25.30 16.60 -4 8 -23 0.90 6.60 -4 8 -23 -9.00 3.80 -4 8 -23 -10.20 4.10 4 -8 23 13.50 23.80 4 -8 23 -2.80 17.40 4 -8 23 -7.40 4.80 4 -8 23 -42.70 15.20 4 -8 23 -6.70 3.90 -5 8 -23 1.00 5.40 -5 8 -23 -0.80 5.70 -5 8 -23 4.50 7.20 5 -8 23 -5.70 14.00 5 -8 23 4.90 6.50 5 -8 23 3.50 6.30 -6 8 -23 -0.30 5.00 -6 8 -23 10.80 6.70 -6 8 -23 8.50 8.90 6 -8 23 -2.90 20.70 6 -8 23 -6.90 12.70 6 -8 23 5.50 6.10 6 -8 23 -4.30 5.20 -7 8 -23 -3.40 4.30 7 -8 23 3.80 6.00 7 -8 23 29.20 22.50 7 -8 23 4.70 6.30 -8 8 -23 8.70 9.00 9 7 -23 80.09 14.00 9 7 -23 72.79 13.50 -9 -7 23 64.29 12.80 -9 -7 23 58.59 10.60 8 7 -23 78.39 14.10 -8 -7 23 84.29 12.90 -8 -7 23 90.79 33.10 -8 -7 23 60.09 11.00 7 7 -23 42.20 10.70 7 7 -23 37.70 10.40 -7 -7 23 71.39 28.40 -7 -7 23 45.30 9.90 -7 -7 23 24.70 7.90 6 7 -23 5.90 8.20 6 7 -23 5.30 5.90 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15.90 23.60 -7 -4 23 -13.70 18.40 -7 -4 23 -3.70 4.10 -7 -4 23 8.00 4.40 -7 -4 23 3.20 3.90 6 4 -23 74.69 13.30 6 4 -23 74.29 28.60 6 4 -23 77.39 11.70 6 4 -23 57.19 8.10 -6 -4 23 61.59 8.20 -6 -4 23 78.99 11.30 -6 -4 23 52.29 10.20 -6 -4 23 80.39 25.60 5 4 -23 1.00 6.50 5 4 -23 5.20 5.80 5 4 -23 1.30 21.50 5 4 -23 10.70 5.10 -5 -4 23 -9.40 16.20 -5 -4 23 13.50 6.40 -5 -4 23 7.90 4.50 -5 -4 23 3.70 4.60 4 4 -23 2.60 4.80 4 4 -23 16.10 21.10 4 4 -23 1.20 5.50 -4 -4 23 14.20 8.00 -4 -4 23 18.60 5.80 -4 -4 23 13.80 18.90 -4 -4 23 6.10 6.20 -4 -4 23 9.80 6.00 3 4 -23 252.67 19.40 3 4 -23 301.47 21.50 3 4 -23 246.68 16.30 3 4 -23 268.87 17.70 3 4 -23 218.18 39.60 -3 -4 23 257.37 37.70 -3 -4 23 236.68 16.60 -3 -4 23 234.58 17.40 -3 -4 23 243.68 15.70 -3 -4 23 262.07 23.30 2 4 -23 0.10 6.80 2 4 -23 18.40 18.00 2 4 -23 21.40 7.60 2 4 -23 15.30 5.90 -2 -4 23 14.90 18.20 -2 -4 23 6.00 6.10 -2 -4 23 7.30 11.60 -2 -4 23 8.40 4.80 -2 -4 23 7.10 5.90 1 4 -23 23.70 7.10 1 4 -23 40.10 10.80 1 4 -23 23.50 10.20 1 4 -23 26.40 7.60 -1 -4 23 13.60 13.90 -1 -4 23 28.20 6.80 -1 -4 23 35.50 8.50 -1 -4 23 36.60 8.70 -1 -4 23 11.70 17.90 0 4 -23 38.10 8.30 0 4 -23 38.70 23.60 0 4 -23 38.90 8.50 0 4 -23 48.20 11.40 0 4 -23 52.59 11.40 0 -4 23 48.10 17.60 0 -4 23 55.39 8.60 0 -4 23 46.30 9.40 0 -4 23 62.49 23.00 0 -4 23 52.09 10.10 -1 4 -23 24.20 8.30 -1 4 -23 24.10 7.90 -1 4 -23 33.40 20.90 -1 4 -23 30.80 10.20 -1 4 -23 17.70 6.30 1 -4 23 27.30 19.30 1 -4 23 31.20 8.20 1 -4 23 6.20 16.00 1 -4 23 25.60 7.30 1 -4 23 12.90 6.70 -2 4 -23 2.30 4.80 -2 4 -23 -3.00 3.00 -2 4 -23 -6.30 18.30 -2 4 -23 -2.80 5.00 2 -4 23 -2.50 4.10 2 -4 23 -9.70 12.20 2 -4 23 -5.00 4.00 2 -4 23 12.30 16.70 -3 4 -23 26.80 8.40 -3 4 -23 28.40 7.90 -3 4 -23 25.30 7.00 -3 4 -23 57.29 24.90 3 -4 23 2.60 13.30 3 -4 23 71.29 24.40 3 -4 23 24.30 7.30 3 -4 23 18.30 6.90 -4 4 -23 212.68 18.50 -4 4 -23 263.07 19.90 -4 4 -23 259.47 40.60 -4 4 -23 246.78 16.60 4 -4 23 255.07 26.20 4 -4 23 262.47 39.70 4 -4 23 239.38 17.40 4 -4 23 204.28 16.40 -5 4 -23 2.80 5.90 -5 4 -23 11.00 5.50 -5 4 -23 25.40 21.50 -5 4 -23 20.70 9.10 5 -4 23 4.00 5.60 5 -4 23 6.10 9.40 5 -4 23 6.80 20.30 5 -4 23 -1.70 4.50 -6 4 -23 154.28 13.40 -6 4 -23 123.89 27.60 -6 4 -23 152.38 19.40 6 -4 23 193.18 27.00 6 -4 23 160.78 18.80 6 -4 23 176.18 33.20 6 -4 23 157.68 14.20 -7 4 -23 57.59 13.60 -7 4 -23 73.99 10.80 -7 4 -23 68.89 11.90 7 -4 23 56.09 9.90 7 -4 23 31.60 16.80 -8 4 -23 105.19 17.60 -8 4 -23 106.09 14.20 8 -4 23 80.49 11.10 8 -4 23 113.49 23.20 8 -4 23 93.49 12.80 -9 4 -23 -1.40 4.60 -9 4 -23 -0.80 7.50 9 -4 23 2.10 12.60 9 -4 23 3.10 5.60 10 3 -23 192.68 42.60 10 3 -23 216.08 19.70 -10 -3 23 253.07 12.10 -10 -3 23 259.77 38.40 -10 -3 23 250.87 17.70 9 3 -23 48.20 29.20 9 3 -23 7.00 4.20 9 3 -23 -6.40 3.50 -9 -3 23 0.50 5.40 -9 -3 23 2.10 3.60 -9 -3 23 -3.80 20.70 -9 -3 23 3.80 3.20 8 3 -23 28.30 25.30 8 3 -23 22.10 8.30 8 3 -23 33.40 6.40 -8 -3 23 40.10 6.90 -8 -3 23 20.10 19.70 -8 -3 23 32.40 8.50 7 3 -23 49.00 29.10 7 3 -23 93.49 14.30 7 3 -23 89.29 10.20 7 3 -23 101.19 11.80 -7 -3 23 70.59 26.30 -7 -3 23 129.49 11.30 -7 -3 23 132.39 11.10 -7 -3 23 105.19 13.00 6 3 -23 10.30 5.00 6 3 -23 0.30 21.20 6 3 -23 15.40 5.80 6 3 -23 4.10 6.60 -6 -3 23 9.20 6.10 -6 -3 23 8.50 4.80 -6 -3 23 13.20 18.80 -6 -3 23 15.30 5.30 5 3 -23 131.49 33.80 5 3 -23 120.49 11.30 5 3 -23 140.09 13.00 5 3 -23 134.09 16.70 -5 -3 23 186.88 32.10 -5 -3 23 148.99 13.20 -5 -3 23 155.98 13.80 -5 -3 23 126.89 11.50 4 3 -23 21.30 19.20 4 3 -23 -4.30 3.60 4 3 -23 -6.00 4.90 4 3 -23 -2.30 3.40 -4 -3 23 -1.60 4.80 -4 -3 23 -17.20 16.10 -4 -3 23 -2.10 3.60 -4 -3 23 -3.20 4.10 -4 -3 23 -4.00 3.30 3 3 -23 9.60 5.60 3 3 -23 5.10 19.10 3 3 -23 11.10 5.70 3 3 -23 2.10 4.90 3 3 -23 6.90 6.00 -3 -3 23 3.70 6.00 -3 -3 23 24.10 15.90 -3 -3 23 4.20 5.00 -3 -3 23 -4.00 9.20 -3 -3 23 3.70 5.50 2 3 -23 30.00 9.60 2 3 -23 57.69 10.00 2 3 -23 54.69 10.50 2 3 -23 40.90 8.40 2 3 -23 30.70 22.70 -2 -3 23 50.29 8.50 -2 -3 23 62.69 10.30 -2 -3 23 44.10 9.40 -2 -3 23 63.79 21.70 -2 -3 23 59.29 15.30 1 3 -23 116.19 15.70 1 3 -23 79.09 11.30 1 3 -23 53.89 23.90 1 3 -23 94.49 11.70 1 3 -23 96.89 14.40 -1 -3 23 113.49 27.00 -1 -3 23 74.89 18.10 -1 -3 23 81.29 11.40 -1 -3 23 83.09 11.40 0 3 -23 259.07 24.30 0 3 -23 270.47 18.60 0 3 -23 251.47 17.00 0 3 -23 256.17 40.70 0 3 -23 302.27 21.10 0 -3 23 282.27 18.40 0 -3 23 316.77 36.00 0 -3 23 251.37 24.70 0 -3 23 302.97 18.10 0 -3 23 263.27 17.40 -1 3 -23 10.00 6.00 -1 3 -23 12.20 7.30 -1 3 -23 17.50 6.40 -1 3 -23 14.30 5.60 -1 3 -23 -5.30 19.20 1 -3 23 13.80 6.30 1 -3 23 21.10 7.00 1 -3 23 18.90 13.70 1 -3 23 41.80 19.80 1 -3 23 22.10 6.20 -2 3 -23 76.09 27.20 -2 3 -23 61.49 11.50 -2 3 -23 61.69 9.80 -2 3 -23 76.99 13.50 -2 3 -23 68.49 11.20 2 -3 23 78.19 11.60 2 -3 23 68.99 18.20 2 -3 23 113.99 26.10 2 -3 23 68.49 10.60 -3 3 -23 -0.70 17.90 -3 3 -23 -5.10 4.60 -3 3 -23 -5.90 2.90 -3 3 -23 -10.40 2.70 3 -3 23 -16.10 8.50 3 -3 23 -19.80 16.40 3 -3 23 -6.70 4.10 3 -3 23 -8.50 3.50 -4 3 -23 43.40 10.90 -4 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11 -0.87 0.00 -9 16 11 -0.85 0.00 -6 18 11 1.08 0.00 -3 19 11 0.71 0.00 15 3 12 -0.19 0.00 15 4 12 -0.16 0.00 -15 6 12 0.43 0.00 13 10 12 0.04 0.00 5 18 12 0.40 0.00 -2 19 12 -0.22 0.00 -1 19 12 -0.13 0.00 0 19 12 0.35 0.00 1 19 12 0.32 0.00 15 0 13 0.05 0.00 15 1 13 0.25 0.00 15 2 13 0.26 0.00 -15 5 13 -0.23 0.00 14 7 13 0.40 0.00 -14 8 13 -0.73 0.00 -12 12 13 1.14 0.00 10 14 13 0.75 0.00 9 15 13 0.20 0.00 -8 16 13 -0.15 0.00 4 18 13 0.08 0.00 14 6 14 -0.11 0.00 -11 12 14 -1.29 0.00 -11 13 14 -0.99 0.00 10 13 14 1.37 0.00 -10 14 14 0.13 0.00 9 14 14 0.19 0.00 -9 15 14 -0.50 0.00 -6 17 14 1.89 0.00 3 18 14 0.44 0.00 -15 0 15 -0.11 0.00 -15 1 15 -0.04 0.00 -15 2 15 0.41 0.00 13 8 15 0.49 0.00 -13 9 15 0.42 0.00 12 10 15 -0.33 0.00 -12 11 15 -0.02 0.00 10 13 15 0.69 0.00 9 14 15 -0.26 0.00 8 15 15 -0.92 0.00 -7 16 15 -0.65 0.00 5 17 15 -0.45 0.00 -2 18 15 -0.14 0.00 1 18 15 -1.11 0.00 2 18 15 0.69 0.00 14 2 16 -0.25 0.00 14 3 16 -0.08 0.00 13 7 16 0.31 0.00 11 11 16 0.84 0.00 -11 12 16 -1.04 0.00 -8 15 16 -0.07 0.00 6 16 16 -0.82 0.00 4 17 16 -0.19 0.00 -14 4 17 0.25 0.00 13 6 17 0.68 0.00 -11 11 17 -0.47 0.00 10 12 17 1.27 0.00 9 13 17 1.13 0.00 8 14 17 0.70 0.00 -6 16 17 0.47 0.00 5 16 17 -0.87 0.00 -3 17 17 -0.09 0.00 -14 1 18 0.50 0.00 -14 2 18 0.13 0.00 13 4 18 -0.24 0.00 -12 9 18 1.08 0.00 -10 12 18 0.48 0.00 -8 14 18 -0.22 0.00 6 15 18 -0.52 0.00 -5 16 18 -0.36 0.00 4 16 18 -0.84 0.00 -1 17 18 -0.25 0.00 0 17 18 0.52 0.00 13 0 19 -1.32 0.00 13 1 19 0.35 0.00 13 2 19 -0.92 0.00 -12 8 19 0.97 0.00 -11 10 19 -0.70 0.00 -6 15 19 0.47 0.00 5 15 19 -0.80 0.00 3 16 19 -0.93 0.00 -13 4 20 -0.17 0.00 12 5 20 -0.69 0.00 -12 7 20 0.48 0.00 11 7 20 0.58 0.00 -11 9 20 0.28 0.00 10 9 20 -0.14 0.00 9 11 20 0.92 0.00 -9 12 20 0.95 0.00 8 12 20 0.07 0.00 -8 13 20 0.10 0.00 7 13 20 0.04 0.00 6 14 20 0.21 0.00 -5 15 20 0.41 0.00 4 15 20 -0.51 0.00 -1 16 20 -0.18 0.00 0 16 20 0.01 0.00 12 1 21 -0.08 0.00 12 2 21 -0.18 0.00 -12 6 21 -0.20 0.00 11 6 21 1.10 0.00 -11 7 21 -0.12 0.00 -11 8 21 -0.41 0.00 10 8 21 0.07 0.00 -10 10 21 0.80 0.00 9 10 21 0.35 0.00 -7 13 21 0.15 0.00 5 14 21 0.64 0.00 -3 15 21 -1.00 0.00 2 15 21 -0.39 0.00 -12 4 22 -0.63 0.00 11 4 22 -0.11 0.00 11 5 22 0.86 0.00 10 6 22 0.60 0.00 -11 7 22 -0.43 0.00 10 7 22 0.74 0.00 -10 9 22 0.74 0.00 9 9 22 0.29 0.00 -6 13 22 0.04 0.00 -4 14 22 0.19 0.00 11 0 23 0.40 0.00 11 1 23 -0.19 0.00 11 2 23 0.69 0.00 10 4 23 0.18 0.00 10 5 23 0.36 0.00 10 6 23 0.85 0.00 9 8 23 -0.03 0.00 -5 13 23 -0.28 0.00 4 13 23 0.45 0.00 -2 14 23 -1.01 0.00 -1 14 23 -0.45 0.00 0 14 23 -0.66 0.00 1 14 23 -0.14 0.00 10 0 24 -1.15 0.00 10 1 24 -0.88 0.00 10 2 24 -0.85 0.00 -11 3 24 0.12 0.00 10 3 24 -1.18 0.00 10 4 24 -0.10 0.00 -10 6 24 -0.85 0.00 9 6 24 0.56 0.00 -5 12 24 -0.80 0.00 -3 13 24 0.34 0.00 2 13 24 -0.38 0.00 9 0 25 -0.21 0.00 9 2 25 -0.53 0.00 9 3 25 -0.68 0.00 9 4 25 -0.86 0.00 9 5 25 0.42 0.00 -9 7 25 0.02 0.00 8 7 25 0.29 0.00 -10 0 26 0.80 0.00 -10 1 26 0.08 0.00 9 1 26 -0.26 0.00 9 2 26 -0.67 0.00 -9 5 26 -0.01 0.00 8 5 26 1.53 0.00 -8 7 26 0.38 0.00 7 7 26 0.59 0.00 -4 11 26 -0.69 0.00 3 11 26 0.30 0.00 8 1 27 0.67 0.00 -9 2 27 -0.36 0.00 8 2 27 0.14 0.00 -7 7 27 1.06 0.00 6 7 27 -0.05 0.00 -5 9 27 -0.14 0.00 4 9 27 0.67 0.00 -8 2 28 -0.29 0.00 7 2 28 0.53 0.00 -8 3 28 -0.32 0.00 -7 5 28 0.10 0.00 6 5 28 -0.15 0.00 -3 9 28 0.14 0.00 2 9 28 -0.46 0.00 -7 0 29 -2.53 0.00 -7 1 29 -0.25 0.00 6 1 29 -0.20 0.00 -7 2 29 -1.89 0.00 6 2 29 -0.05 0.00 5 4 29 -0.56 0.00 -5 6 29 -0.37 0.00 4 6 29 -0.07 0.00 -4 7 29 0.32 0.00 3 7 29 -1.36 0.00 -2 8 29 0.24 0.00 -1 8 29 0.79 0.00 0 8 29 -0.55 0.00 1 8 29 0.33 0.00 -5 3 30 0.34 0.00 4 3 30 2.16 0.00 -4 5 30 -1.49 0.00 3 5 30 0.84 0.00 -2 6 30 0.56 0.00 1 6 30 0.61 0.00 -4 1 31 0.48 0.00 -3 2 31 -0.46 0.00 2 2 31 -0.98 0.00 -3 3 31 -1.21 0.00 1 3 31 -0.03 0.00 -1 4 31 -0.32 0.00 0 4 31 -0.40 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 140621) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 190 27 ' ' 2 0.007 0.114 0.510 28 0 ' ' 3 -0.007 0.882 0.490 27 0 ' ' 4 0.500 0.500 0.500 190 27 ' ' 5 0.493 0.614 0.990 28 0 ' ' 6 0.507 0.382 0.010 27 0 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 2 0 0 3.256 4 0 0 6.523 6 0 0 9.811 1 1 0 2.097 0 2 0 2.646 4 2 0 7.044 0 4 0 5.299 0 6 0 7.962 -1 0 1 1.816 1 0 1 1.869 0 1 1 1.580 0 5 1 6.685 0 0 2 1.728 6 0 2 10.025 -1 1 2 2.682 1 1 2 2.753 -2 2 2 4.497 2 2 2 4.583 -1 2 3 4.012 1 2 3 4.084 -2 0 4 4.668 1 1 5 4.857 2 0 6 6.226 -2 2 6 6.593 -2 3 7 7.868 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 2 P 1 21/n 1 R = 0.07 CELL 12.5205 15.3929 23.5897 90.00 91.99 90.00 SPGR P21/n # Solvent Accessible Volume = 484 # Electrons Found in S.A.V. = 56 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.998 0.888 0.492 ! 2.58 eA-3 Q102 0.453 0.430 0.467 ! 2.43 eA-3 Q103 0.310 0.951 0.353 ! 2.27 eA-3 Q104 0.267 0.116 0.392 ! 2.16 eA-3 Q105 0.183 0.593 0.071 ! 1.97 eA-3 Q106 1.004 0.583 0.127 ! 1.85 eA-3 Q107 0.049 0.597 0.163 ! 1.83 eA-3 Q108 0.389 0.248 0.483 ! 1.83 eA-3 C109 0.324 0.533 0.441 ! 1.81 eA-3 Q110 0.580 0.236 0.433 ! 1.74 eA-3 Q111 0.674 0.875 0.448 ! 1.74 eA-3 Q112 0.078 0.252 0.033 ! 1.66 eA-3 Q113 0.547 0.175 0.432 ! 1.65 eA-3 Q114 0.484 0.061 0.642 ! 1.64 eA-3 Q115 0.363 0.936 0.393 ! 1.63 eA-3 C116 0.344 0.541 0.542 ! 1.63 eA-3 Q117 1.004 0.371 0.109 ! 1.59 eA-3 Q118 0.063 0.315 0.035 ! 1.50 eA-3 Q119 0.048 0.674 0.864 ! 1.47 eA-3 Q120 0.880 0.515 0.115 ! 1.46 eA-3 Q121 0.752 0.854 0.429 ! 1.40 eA-3 Q122 0.454 0.969 0.350 ! 1.35 eA-3 Q123 0.832 0.481 0.149 ! 1.33 eA-3 Q124 0.363 0.190 0.471 ! 1.27 eA-3 Q125 0.026 0.642 0.426 ! 1.25 eA-3 C126 0.269 0.560 0.467 ! 1.16 eA-3 Q127 0.791 0.956 0.263 ! 0.95 eA-3 Q128 0.092 0.658 0.102 ! 0.88 eA-3 Q129 0.904 0.482 0.827 ! 0.88 eA-3 Q130 0.469 0.167 0.412 ! 0.88 eA-3 Q131 0.568 0.797 0.586 ! 0.84 eA-3 C132 0.201 0.561 0.479 ! 0.83 eA-3 Q133 0.981 0.736 0.071 ! 0.81 eA-3 Q134 0.042 0.452 0.575 ! 0.80 eA-3 Q135 0.473 0.564 0.166 ! 0.79 eA-3 Q136 0.425 0.656 0.643 ! 0.78 eA-3 Q137 0.540 0.404 0.170 ! 0.76 eA-3 Q138 0.093 0.314 0.644 ! 0.76 eA-3 Q139 0.891 0.787 0.616 ! 0.73 eA-3 Q140 0.141 0.707 0.943 ! 0.72 eA-3 Q141 0.745 0.470 0.011 ! 0.72 eA-3 Q142 0.248 0.307 0.436 ! 0.71 eA-3 Q143 0.056 0.294 0.969 ! 0.71 eA-3 Q144 0.334 0.169 0.720 ! 0.71 eA-3 Q145 0.627 0.756 0.890 ! 0.71 eA-3 Q146 0.105 0.466 0.188 ! 0.69 eA-3 Q147 0.013 0.348 0.445 ! 0.69 eA-3 Q148 0.497 0.838 0.434 ! 0.68 eA-3 Q149 0.531 0.870 0.153 ! 0.68 eA-3 Q150 0.179 1.001 0.499 ! 0.67 eA-3 Q151 0.274 0.374 0.047 ! 0.67 eA-3 Q152 0.028 0.454 0.003 ! 0.67 eA-3 Q153 0.355 0.106 0.383 ! 0.66 eA-3 Q154 0.988 0.514 0.400 ! 0.66 eA-3 Q155 0.497 0.483 0.141 ! 0.66 eA-3 Q156 0.607 0.735 0.908 ! 0.65 eA-3 Q157 0.443 0.818 0.195 ! 0.64 eA-3 Q158 0.470 0.862 0.437 ! 0.64 eA-3 Q159 0.101 0.767 0.590 ! 0.64 eA-3 Q160 0.578 0.047 0.535 ! 0.64 eA-3 Q161 0.651 0.206 0.183 ! 0.64 eA-3 Q162 0.296 0.543 0.240 ! 0.64 eA-3 Q163 0.969 0.480 0.859 ! 0.64 eA-3 Q164 0.449 0.077 0.599 ! 0.64 eA-3 Q165 0.284 0.860 0.163 ! 0.64 eA-3 Q166 0.864 0.016 0.574 ! 0.63 eA-3 Q167 0.315 0.781 0.371 ! 0.63 eA-3 Q168 0.469 0.202 0.461 ! 0.63 eA-3 Q169 0.453 0.654 0.352 ! 0.62 eA-3 Q170 0.643 0.184 0.352 ! 0.62 eA-3 Q171 0.656 0.045 0.074 ! 0.62 eA-3 Q172 0.499 1.005 0.461 ! 0.61 eA-3 Q173 0.740 0.627 0.055 ! 0.61 eA-3 Q174 0.390 0.375 0.340 ! 0.61 eA-3 Q175 0.077 0.638 0.365 ! 0.60 eA-3 Q176 0.142 0.489 0.068 ! 0.60 eA-3 Q177 0.972 0.506 0.132 ! 0.60 eA-3 Q178 0.439 0.765 0.022 ! 0.60 eA-3 Q179 0.373 0.031 0.585 ! 0.60 eA-3 Q180 0.889 0.549 0.382 ! 0.60 eA-3 Q181 0.325 0.486 0.122 ! 0.60 eA-3 Q182 0.125 0.767 0.084 ! 0.59 eA-3 Q183 0.559 0.567 0.603 ! 0.59 eA-3 Q184 0.208 0.476 0.062 ! 0.59 eA-3 Q185 0.552 0.052 0.213 ! 0.59 eA-3 Q186 0.659 0.954 0.617 ! 0.58 eA-3 Q187 0.792 0.723 0.136 ! 0.58 eA-3 Q188 0.248 0.376 0.921 ! 0.58 eA-3 Q189 0.981 0.689 0.281 ! 0.58 eA-3 Q190 0.020 0.469 0.940 ! 0.58 eA-3 Q191 0.677 0.829 0.718 ! 0.58 eA-3 Q192 0.665 0.965 0.549 ! 0.57 eA-3 Q193 0.335 0.035 0.451 ! 0.57 eA-3 Q194 0.185 0.655 0.077 ! 0.57 eA-3 Q195 0.531 0.488 0.460 ! 0.57 eA-3 Q196 0.607 0.950 0.493 ! 0.57 eA-3 Q197 0.509 0.284 0.105 ! 0.57 eA-3 Q198 0.372 0.968 0.180 ! 0.57 eA-3 Q199 0.952 0.160 0.407 ! 0.56 eA-3 ) ; _shelx_fab_checksum 1549 _platon_squeeze_special_details ; A solvent mask was calculated and 54 electrons were found in a volume of 490\%A^3^ in 3 voids per unit cell. This is consistent with the presence of 2.5[H2O] per Unit Cell which account for 50 electrons per unit cell. ; _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.73254(3) -0.00206(3) 0.42006(2) 0.03348(10) Uani 1 1 d . . . . . Mo4 Mo 0.66257(3) 0.18683(2) 0.49611(2) 0.03268(10) Uani 1 1 d . . . . . Mo6 Mo 0.75248(3) -0.00015(2) 0.57014(2) 0.03560(10) Uani 1 1 d . . . . . Mo3 Mo 0.59316(4) -0.19628(2) 0.44443(2) 0.04091(11) Uani 1 1 d . . . . . Mo2 Mo 0.42973(4) 0.16988(3) 0.40792(2) 0.04611(12) Uani 1 1 d . . . . . Mo5 Mo 0.47855(5) -0.03785(3) 0.35211(2) 0.05008(13) Uani 1 1 d . . . . . Ni1 Ni 0.50512(4) 0.49661(3) 0.29715(2) 0.02355(11) Uani 1 1 d . . . . . Si08 Si 0.500000 0.000000 0.500000 0.0226(3) Uani 1 2 d S . P . . O1 O 0.5951(3) 0.5531(2) 0.36270(14) 0.0453(8) Uani 1 1 d . . . . . H1A H 0.587138 0.607919 0.361493 0.068 Uiso 1 1 d R U . . . H1B H 0.661137 0.545230 0.357003 0.068 Uiso 1 1 d R U . . . O4 O 0.4285(3) 0.4321(2) 0.36072(14) 0.0405(7) Uani 1 1 d . . . . . H4A H 0.400597 0.385340 0.347583 0.061 Uiso 1 1 d R U . . . H4B H 0.375255 0.462180 0.371042 0.061 Uiso 1 1 d R U . . . O6 O 0.3856(3) 0.2509(2) 0.36706(14) 0.0501(9) Uani 1 1 d . . . . . N1 N 0.1216(3) 0.0910(2) 0.20067(15) 0.0300(8) Uani 1 1 d . . . . . N4 N 0.4331(3) 0.4141(2) 0.23671(14) 0.0262(7) Uani 1 1 d . . . . . O8 O 0.7358(4) 0.1252(2) 0.54886(15) 0.0628(11) Uani 1 1 d . . . . . N6 N 0.3499(3) 0.3594(2) 0.25028(14) 0.0279(7) Uani 1 1 d . . . . . N8 N 0.8651(3) 0.9051(2) 0.20409(15) 0.0288(7) Uani 1 1 d . . . . . N2 N 0.5786(3) 0.6685(2) 0.16726(14) 0.0294(7) Uani 1 1 d . . . . . N5 N 0.4186(3) 0.3160(2) 0.17053(14) 0.0289(7) Uani 1 1 d . . . . . N3 N 0.5665(3) 0.5795(2) 0.23853(15) 0.0298(8) Uani 1 1 d . . . . . N7 N 0.6388(3) 0.6434(2) 0.25456(16) 0.0325(8) Uani 1 1 d . . . . . O10 O 0.7278(4) 0.1118(2) 0.43663(15) 0.0619(11) Uani 1 1 d . . . . . O12 O 0.7914(4) -0.0211(2) 0.49936(15) 0.0682(12) Uani 1 1 d . . . . . O14 O 0.4772(3) -0.0502(3) 0.28302(13) 0.0581(10) Uani 1 1 d . . . . . C1 C 0.3429(3) 0.3012(3) 0.20994(17) 0.0289(9) Uani 1 1 d . . . . . O16 O 0.6269(3) -0.2889(2) 0.4158(2) 0.0706(13) Uani 1 1 d . . . . . O18 O 0.8682(4) 0.0064(3) 0.60523(18) 0.0748(14) Uani 1 1 d . . . . . O20 O 0.8457(4) -0.0117(3) 0.38638(19) 0.0764(14) Uani 1 1 d . . . . . C4 C 0.6444(3) 0.6957(3) 0.21110(18) 0.0290(9) Uani 1 1 d . . . . . C6 C 0.7177(3) 0.7705(3) 0.20859(18) 0.0307(9) Uani 1 1 d . . . . . C8 C 0.4714(3) 0.3864(3) 0.18955(17) 0.0288(9) Uani 1 1 d . . . . . H8 H 0.528029 0.412110 0.171354 0.035 Uiso 1 1 calc R U . . . C10 C 0.5314(3) 0.5966(3) 0.18695(18) 0.0294(9) Uani 1 1 d . . . . . H10 H 0.480841 0.563661 0.166679 0.035 Uiso 1 1 calc R U . . . O30 O 0.5368(6) -0.1549(4) 0.3663(3) 0.0347(16) Uani 0.5 1 d . . P . . O17 O 0.6158(6) 0.0035(4) 0.3742(3) 0.0302(14) Uani 0.5 1 d . . P . . C12 C 0.8632(4) 0.8416(3) 0.1663(2) 0.0483(13) Uani 1 1 d . . . . . H12 H 0.912696 0.842938 0.137841 0.058 Uiso 1 1 calc R U . . . O26 O 0.7393(4) 0.2729(3) 0.48790(18) 0.0814(15) Uani 1 1 d . . . . . C14 C 0.7910(3) 0.9025(3) 0.24366(19) 0.0342(10) Uani 1 1 d . . . . . H14 H 0.789617 0.947524 0.269878 0.041 Uiso 1 1 calc R U . . . C16 C 0.5498(4) 0.7100(3) 0.11319(19) 0.0391(10) Uani 1 1 d . . . . . H16A H 0.542014 0.665809 0.084044 0.047 Uiso 1 1 calc R U . . . H16B H 0.607186 0.748573 0.102739 0.047 Uiso 1 1 calc R U . . . O13 O 0.3417(4) 0.9261(3) 0.0970(2) 0.0802(14) Uani 1 1 d . . . . . C18 C 0.2660(3) 0.2280(3) 0.20679(17) 0.0292(9) Uani 1 1 d . . . . . C20 C 0.1176(4) 0.1562(3) 0.1639(2) 0.0560(16) Uani 1 1 d . . . . . H20 H 0.064336 0.155093 0.135459 0.067 Uiso 1 1 calc R U . . . C22 C 0.7914(4) 0.7731(3) 0.1669(2) 0.0514(14) Uani 1 1 d . . . . . H22 H 0.793099 0.729709 0.139513 0.062 Uiso 1 1 calc R U . . . O5 O 0.5537(5) 0.1827(5) 0.4307(3) 0.0281(13) Uani 0.5 1 d . . P . . C24 C 0.2724(4) 0.1614(3) 0.2449(2) 0.0463(13) Uani 1 1 d . . . . . H24 H 0.324857 0.161497 0.273740 0.056 Uiso 1 1 calc R U . . . C26 C 0.2000(4) 0.0936(3) 0.2401(2) 0.0432(12) Uani 1 1 d . . . . . H26 H 0.206475 0.047796 0.265722 0.052 Uiso 1 1 calc R U . . . C13 C 0.4473(4) 0.2642(3) 0.12098(18) 0.0433(11) Uani 1 1 d . . . . . H13A H 0.498723 0.296382 0.099448 0.052 Uiso 1 1 calc R U . . . H13B H 0.383965 0.255637 0.096770 0.052 Uiso 1 1 calc R U . . . C7 C 0.7169(3) 0.8370(3) 0.2478(2) 0.0366(10) Uani 1 1 d . . . . . H7 H 0.667546 0.837571 0.276389 0.044 Uiso 1 1 calc R U . . . C15 C 0.1871(4) 0.2256(3) 0.1652(2) 0.0549(15) Uani 1 1 d . . . . . H15 H 0.180613 0.269731 0.138444 0.066 Uiso 1 1 calc R U . . . O28 O 0.6151(5) -0.2396(5) 0.5193(3) 0.0318(14) Uani 0.5 1 d . . P . . C2 C 0.4472(4) 0.7614(3) 0.11544(19) 0.0404(11) Uani 1 1 d . . . . . H2 H 0.389966 0.721673 0.125889 0.048 Uiso 1 1 calc R U . . . O36 O 0.6843(5) -0.1191(4) 0.4414(3) 0.0282(13) Uani 0.5 1 d . . P . . O33 O 0.6367(6) 0.0465(4) 0.6171(3) 0.0338(14) Uani 0.5 1 d . . P . . O31 O 0.5526(5) 0.2020(5) 0.5403(3) 0.0322(14) Uani 0.5 1 d . . P . . O35 O 0.4883(6) 0.0868(4) 0.3707(3) 0.0347(14) Uani 0.5 1 d . . P . . C17 C 0.4944(4) 0.1761(3) 0.1367(2) 0.0439(11) Uani 1 1 d . . . . . H17 H 0.434772 0.138176 0.146296 0.053 Uiso 1 1 calc R U . . . O23 O 0.4279(4) 0.0240(3) 0.4402(2) 0.0233(11) Uani 0.5 1 d . . P . . C9 C 0.4538(4) 0.8341(4) 0.1588(2) 0.0520(13) Uani 1 1 d . . . . . H9A H 0.458832 0.809487 0.196644 0.062 Uiso 1 1 calc R U . . . H9B H 0.517797 0.868131 0.153189 0.062 Uiso 1 1 calc R U . . . O21 O 0.6694(4) 0.0539(4) 0.1510(3) 0.0987(17) Uani 1 1 d . . . . . O25 O 0.6141(4) 0.0341(3) 0.4964(2) 0.0231(11) Uani 0.5 1 d . . P . . O11 O 0.5075(4) 0.1057(3) 0.4936(2) 0.0220(11) Uani 0.5 1 d . . P . . O27 O 0.7323(5) -0.1128(4) 0.6016(3) 0.0346(14) Uani 0.5 1 d . . P . . O22 O 0.5659(4) -0.0439(3) 0.4479(2) 0.0245(11) Uani 0.5 1 d . . P . . C19 C 0.3568(5) 0.8928(5) 0.1538(3) 0.0765(19) Uani 1 1 d . . . . . H19A H 0.293764 0.860529 0.163995 0.092 Uiso 1 1 calc R U . . . H19B H 0.365653 0.940963 0.180070 0.092 Uiso 1 1 calc R U . . . C5 C 0.4193(5) 0.7982(4) 0.0570(2) 0.0609(15) Uani 1 1 d . . . . . H5A H 0.480081 0.830295 0.043541 0.073 Uiso 1 1 calc R U . . . H5B H 0.404616 0.750785 0.030839 0.073 Uiso 1 1 calc R U . . . C21 C 0.6064(6) 0.0491(4) 0.1025(3) 0.0747(19) Uani 1 1 d . . . . . H21A H 0.553320 0.004025 0.107204 0.090 Uiso 1 1 calc R U . . . H21B H 0.650485 0.032082 0.071381 0.090 Uiso 1 1 calc R U . . . C11 C 0.3243(5) 0.8569(5) 0.0578(3) 0.0753(19) Uani 1 1 d . . . . . H11A H 0.310403 0.880573 0.020179 0.090 Uiso 1 1 calc R U . . . H11B H 0.262052 0.823916 0.068327 0.090 Uiso 1 1 calc R U . . . C23 C 0.5731(5) 0.1750(4) 0.1866(3) 0.0700(17) Uani 1 1 d . . . . . H23A H 0.631531 0.214360 0.179177 0.084 Uiso 1 1 calc R U . . . H23B H 0.538081 0.195517 0.220044 0.084 Uiso 1 1 calc R U . . . C3 C 0.5485(7) 0.1349(4) 0.0866(3) 0.081(2) Uani 1 1 d . . . . . H3A H 0.599863 0.175609 0.071955 0.097 Uiso 1 1 calc R U . . . H3B H 0.495190 0.123494 0.056707 0.097 Uiso 1 1 calc R U . . . C25 C 0.6173(5) 0.0854(5) 0.1977(3) 0.079(2) Uani 1 1 d . . . . . H25A H 0.666913 0.087317 0.230226 0.095 Uiso 1 1 calc R U . . . H25B H 0.559400 0.046435 0.206711 0.095 Uiso 1 1 calc R U . . . O9 O 0.5680(5) 0.2501(5) 0.5411(3) 0.0319(15) Uani 0.5 1 d . . P . . O15 O 0.6280(5) -0.1895(5) 0.5183(3) 0.0340(15) Uani 0.5 1 d . . P . . O3 O 0.6866(5) -0.1018(4) 0.5729(3) 0.0306(13) Uani 0.5 1 d . . P . . O32 O 0.6821(5) 0.0413(4) 0.6454(3) 0.0332(14) Uani 0.5 1 d . . P . . O7 O 0.5694(6) 0.2305(5) 0.4293(3) 0.0358(16) Uani 0.5 1 d . . P . . O29 O 0.4997(5) -0.1341(4) 0.3878(3) 0.0286(14) Uani 0.5 1 d . . P . . O34 O 0.4492(5) 0.0944(4) 0.3423(3) 0.0327(14) Uani 0.5 1 d . . P . . O24 O 0.6540(7) -0.0112(5) 0.3524(3) 0.0393(18) Uani 0.5 1 d . . P . . O19 O 0.7273(6) -0.1383(5) 0.4205(3) 0.0404(17) Uani 0.5 1 d . . P . . 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 0.0336(2) 0.0343(2) 0.0330(2) 0.00265(16) 0.00627(15) -0.00337(16) Mo4 0.0365(2) 0.0296(2) 0.0317(2) 0.00195(15) -0.00200(15) -0.00818(16) Mo6 0.0316(2) 0.0286(2) 0.0463(2) -0.00786(17) -0.00356(16) -0.00145(15) Mo3 0.0645(3) 0.0243(2) 0.0329(2) -0.01191(16) -0.01212(18) 0.01602(18) Mo2 0.0678(3) 0.0327(2) 0.0388(2) 0.01988(18) 0.0145(2) 0.0201(2) Mo5 0.0990(4) 0.0328(2) 0.01896(19) -0.00647(16) 0.0087(2) -0.0138(2) Ni1 0.0259(3) 0.0141(2) 0.0305(3) 0.00021(19) -0.0026(2) 0.00127(19) Si08 0.0354(8) 0.0160(7) 0.0166(7) 0.0001(5) 0.0012(6) 0.0009(6) O1 0.058(2) 0.0279(17) 0.050(2) -0.0103(14) -0.0123(16) 0.0013(15) O4 0.0437(18) 0.0300(16) 0.0482(19) 0.0050(14) 0.0086(15) 0.0013(14) O6 0.067(2) 0.0365(18) 0.046(2) 0.0210(15) -0.0085(17) 0.0017(17) N1 0.0332(19) 0.0222(17) 0.0344(19) 0.0025(14) -0.0013(15) -0.0040(14) N4 0.0260(17) 0.0162(16) 0.0363(19) 0.0006(14) -0.0013(14) -0.0042(13) O8 0.110(3) 0.042(2) 0.0357(19) -0.0053(16) -0.008(2) 0.031(2) N6 0.0296(18) 0.0223(17) 0.0320(18) -0.0008(14) 0.0031(14) -0.0064(14) N8 0.0304(18) 0.0200(17) 0.0358(19) -0.0007(14) -0.0016(15) -0.0038(14) N2 0.0339(19) 0.0229(17) 0.0313(18) 0.0010(14) -0.0029(15) -0.0045(14) N5 0.0383(19) 0.0214(17) 0.0271(17) 0.0009(14) 0.0036(14) -0.0048(14) N3 0.0297(18) 0.0189(17) 0.040(2) 0.0020(15) -0.0044(15) -0.0073(14) N7 0.0316(19) 0.0229(18) 0.042(2) 0.0006(15) -0.0062(15) -0.0064(14) O10 0.101(3) 0.046(2) 0.0379(19) -0.0057(16) -0.0096(19) 0.024(2) O12 0.123(4) 0.042(2) 0.039(2) -0.0063(16) -0.012(2) 0.034(2) O14 0.077(3) 0.078(3) 0.0189(16) -0.0055(16) -0.0022(16) -0.010(2) C1 0.030(2) 0.023(2) 0.033(2) 0.0031(17) -0.0022(17) -0.0020(17) O16 0.061(2) 0.042(2) 0.109(3) -0.044(2) 0.002(2) 0.0096(18) O18 0.078(3) 0.066(3) 0.077(3) -0.027(2) -0.052(2) 0.030(2) O20 0.083(3) 0.072(3) 0.079(3) 0.025(2) 0.053(2) 0.031(2) C4 0.028(2) 0.020(2) 0.039(2) -0.0018(17) 0.0012(17) -0.0050(16) C6 0.031(2) 0.026(2) 0.035(2) 0.0002(17) -0.0015(17) -0.0077(17) C8 0.031(2) 0.021(2) 0.035(2) 0.0024(17) 0.0017(17) -0.0045(16) C10 0.031(2) 0.020(2) 0.037(2) 0.0002(17) -0.0016(17) -0.0031(16) O30 0.050(4) 0.029(4) 0.026(4) -0.011(3) 0.003(3) 0.000(3) O17 0.035(4) 0.031(4) 0.025(4) 0.000(3) 0.003(3) 0.000(3) C12 0.053(3) 0.045(3) 0.049(3) -0.018(2) 0.022(2) -0.024(2) O26 0.141(4) 0.041(2) 0.062(3) -0.0015(19) 0.016(3) -0.047(3) C14 0.033(2) 0.025(2) 0.045(3) -0.0086(19) 0.0033(19) -0.0035(18) C16 0.051(3) 0.037(2) 0.030(2) 0.0036(19) 0.002(2) -0.003(2) O13 0.072(3) 0.072(3) 0.096(4) 0.018(3) -0.013(3) 0.022(2) C18 0.031(2) 0.024(2) 0.032(2) 0.0001(17) -0.0020(17) -0.0069(17) C20 0.055(3) 0.048(3) 0.062(3) 0.026(3) -0.037(3) -0.028(3) C22 0.058(3) 0.045(3) 0.053(3) -0.023(2) 0.023(3) -0.028(2) O5 0.030(3) 0.023(3) 0.031(3) 0.006(3) -0.003(2) -0.004(3) C24 0.049(3) 0.046(3) 0.042(3) 0.017(2) -0.021(2) -0.022(2) C26 0.046(3) 0.037(3) 0.046(3) 0.018(2) -0.015(2) -0.017(2) C13 0.068(3) 0.037(3) 0.025(2) -0.0052(19) 0.007(2) -0.001(2) C7 0.034(2) 0.030(2) 0.046(3) -0.007(2) 0.008(2) -0.0068(18) C15 0.057(3) 0.042(3) 0.064(3) 0.030(3) -0.026(3) -0.025(2) O28 0.040(4) 0.022(3) 0.033(3) 0.003(3) -0.004(3) 0.003(3) C2 0.040(3) 0.043(3) 0.038(2) 0.010(2) -0.002(2) -0.005(2) O36 0.032(4) 0.025(3) 0.027(3) -0.002(3) -0.004(3) 0.001(3) O33 0.044(4) 0.030(3) 0.026(3) -0.005(3) 0.000(3) -0.003(3) O31 0.041(4) 0.023(4) 0.032(3) -0.003(3) -0.004(3) -0.001(3) O35 0.049(4) 0.032(4) 0.023(3) 0.005(3) 0.001(3) 0.001(3) C17 0.057(3) 0.034(3) 0.041(3) -0.006(2) 0.013(2) 0.000(2) O23 0.033(3) 0.018(3) 0.019(3) 0.000(2) -0.002(2) 0.003(2) C9 0.050(3) 0.057(3) 0.049(3) -0.003(3) -0.006(2) 0.009(3) O21 0.083(4) 0.095(4) 0.120(5) 0.013(4) 0.016(3) 0.018(3) O25 0.026(3) 0.020(3) 0.023(3) -0.001(2) -0.001(2) -0.004(2) O11 0.031(3) 0.018(3) 0.017(2) 0.001(2) -0.001(2) -0.001(2) O27 0.044(4) 0.026(3) 0.033(3) 0.002(3) -0.008(3) 0.007(3) O22 0.032(3) 0.022(3) 0.019(3) -0.004(2) 0.003(2) 0.001(2) C19 0.062(4) 0.089(5) 0.079(5) -0.015(4) 0.002(3) 0.021(4) C5 0.071(4) 0.069(4) 0.042(3) 0.014(3) -0.007(3) 0.006(3) C21 0.103(5) 0.050(4) 0.072(4) -0.015(3) 0.022(4) 0.019(4) C11 0.069(4) 0.090(5) 0.065(4) 0.026(4) -0.015(3) 0.008(4) C23 0.061(4) 0.059(4) 0.089(5) 0.005(3) -0.010(3) 0.001(3) C3 0.121(6) 0.059(4) 0.064(4) -0.003(3) 0.035(4) 0.016(4) C25 0.058(4) 0.074(5) 0.105(6) 0.018(4) -0.003(4) 0.009(3) O9 0.045(4) 0.014(3) 0.036(3) 0.000(3) -0.004(3) -0.001(3) O15 0.043(4) 0.024(4) 0.035(4) 0.001(3) -0.005(3) -0.002(3) O3 0.037(3) 0.023(3) 0.032(3) 0.003(3) -0.004(3) -0.002(3) O32 0.045(4) 0.031(3) 0.022(3) -0.004(3) -0.010(3) 0.006(3) O7 0.057(4) 0.018(3) 0.033(3) 0.006(3) 0.006(3) -0.005(3) O29 0.041(4) 0.020(3) 0.024(4) -0.004(3) 0.001(3) 0.001(3) O34 0.047(4) 0.027(3) 0.023(3) 0.008(3) -0.005(3) 0.007(3) O24 0.053(5) 0.042(4) 0.024(4) -0.001(3) 0.012(3) 0.000(3) O19 0.047(4) 0.035(4) 0.040(4) -0.009(3) 0.013(3) 0.009(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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' Ni Ni 0.3393 1.1124 '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' Si Si 0.0817 0.0704 '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 O10 Mo1 O12 87.33(15) . . ? O10 Mo1 O36 145.4(3) . . ? O10 Mo1 O25 65.85(18) . . ? O10 Mo1 O22 99.99(19) . . ? O10 Mo1 O24 104.0(3) . . ? O10 Mo1 O19 166.5(2) . . ? O12 Mo1 O25 63.76(18) . . ? O12 Mo1 O22 90.0(2) . . ? O12 Mo1 O19 82.0(2) . . ? O20 Mo1 O10 103.1(2) . . ? O20 Mo1 O12 98.1(2) . . ? O20 Mo1 O17 114.2(3) . . ? O20 Mo1 O36 108.4(3) . . ? O20 Mo1 O25 158.2(2) . . ? O20 Mo1 O22 155.8(2) . . ? O20 Mo1 O24 91.0(3) . . ? O20 Mo1 O19 86.6(3) . . ? O17 Mo1 O10 93.0(3) . . ? O17 Mo1 O12 146.7(3) . . ? O17 Mo1 O36 86.9(3) . . ? O17 Mo1 O25 86.0(3) . . ? O17 Mo1 O22 57.1(3) . . ? O17 Mo1 O24 23.7(2) . . ? O17 Mo1 O19 91.5(3) . . ? O36 Mo1 O12 74.6(2) . . ? O36 Mo1 O25 79.6(2) . . ? O36 Mo1 O22 51.8(2) . . ? O36 Mo1 O19 22.4(2) . . ? O22 Mo1 O25 43.25(17) . . ? O24 Mo1 O12 163.6(3) . . ? O24 Mo1 O36 89.6(3) . . ? O24 Mo1 O25 109.7(3) . . ? O24 Mo1 O22 76.4(3) . . ? O24 Mo1 O19 85.0(3) . . ? O19 Mo1 O25 101.8(2) . . ? O19 Mo1 O22 71.9(2) . . ? O8 Mo4 O10 88.28(15) . . ? O8 Mo4 O5 145.9(2) . . ? O8 Mo4 O25 66.87(18) . . ? O8 Mo4 O11 98.10(19) . . ? O8 Mo4 O9 101.5(2) . . ? O8 Mo4 O7 167.2(2) . . ? O10 Mo4 O5 74.3(2) . . ? O10 Mo4 O25 63.50(17) . . ? O10 Mo4 O11 91.90(18) . . ? O10 Mo4 O7 83.4(2) . . ? O26 Mo4 O8 102.7(2) . . ? O26 Mo4 O10 97.3(2) . . ? O26 Mo4 O5 108.3(3) . . ? O26 Mo4 O31 115.5(3) . . ? O26 Mo4 O25 157.4(2) . . ? O26 Mo4 O11 157.4(2) . . ? O26 Mo4 O9 91.8(3) . . ? O26 Mo4 O7 88.0(3) . . ? O5 Mo4 O25 79.1(2) . . ? O5 Mo4 O11 54.6(2) . . ? O5 Mo4 O7 21.58(19) . . ? O31 Mo4 O8 92.9(3) . . ? O31 Mo4 O10 146.0(3) . . ? O31 Mo4 O5 86.3(3) . . ? O31 Mo4 O25 85.8(3) . . ? O31 Mo4 O11 54.2(3) . . ? O31 Mo4 O9 23.8(2) . . ? O31 Mo4 O7 88.6(3) . . ? O11 Mo4 O25 42.77(17) . . ? O9 Mo4 O10 164.9(2) . . ? O9 Mo4 O5 91.5(3) . . ? O9 Mo4 O25 109.6(3) . . ? O9 Mo4 O11 75.5(3) . . ? O9 Mo4 O7 84.9(3) . . ? O7 Mo4 O25 100.6(2) . . ? O7 Mo4 O11 72.6(2) . . ? O8 Mo6 O23 91.94(18) . 3_656 ? O8 Mo6 O25 63.47(16) . . ? O8 Mo6 O32 82.9(2) . . ? O12 Mo6 O8 88.21(16) . . ? O12 Mo6 O33 144.5(3) . . ? O12 Mo6 O23 99.9(2) . 3_656 ? O12 Mo6 O25 65.63(18) . . ? O12 Mo6 O27 104.2(2) . . ? O12 Mo6 O32 168.0(2) . . ? O18 Mo6 O8 98.6(2) . . ? O18 Mo6 O12 102.6(2) . . ? O18 Mo6 O33 110.1(3) . . ? O18 Mo6 O23 155.4(2) . 3_656 ? O18 Mo6 O25 157.6(2) . . ? O18 Mo6 O27 89.2(3) . . ? O18 Mo6 O3 116.0(3) . . ? O18 Mo6 O32 86.8(3) . . ? O33 Mo6 O8 73.8(2) . . ? O33 Mo6 O23 51.9(2) . 3_656 ? O33 Mo6 O25 79.0(2) . . ? O33 Mo6 O32 24.1(2) . . ? O23 Mo6 O25 45.14(17) 3_656 . ? O27 Mo6 O8 163.7(2) . . ? O27 Mo6 O33 90.1(3) . . ? O27 Mo6 O23 75.7(2) . 3_656 ? O27 Mo6 O25 111.7(2) . . ? O27 Mo6 O32 83.2(3) . . ? O3 Mo6 O8 144.7(3) . . ? O3 Mo6 O12 91.0(2) . . ? O3 Mo6 O33 87.1(3) . . ? O3 Mo6 O23 53.4(2) . 3_656 ? O3 Mo6 O25 84.2(2) . . ? O3 Mo6 O27 27.6(2) . . ? O3 Mo6 O32 91.6(3) . . ? O32 Mo6 O23 72.5(2) . 3_656 ? O32 Mo6 O25 103.0(2) . . ? O16 Mo3 O30 89.1(3) . . ? O16 Mo3 O28 92.7(3) . . ? O16 Mo3 O36 114.8(3) . . ? O16 Mo3 O31 107.7(3) . 3_656 ? O16 Mo3 O11 154.4(2) . 3_656 ? O16 Mo3 O22 156.0(2) . . ? O16 Mo3 O9 89.3(2) . 3_656 ? O16 Mo3 O15 113.3(3) . . ? O16 Mo3 O29 107.2(3) . . ? O16 Mo3 O19 92.4(3) . . ? O30 Mo3 O11 101.2(2) . 3_656 ? O30 Mo3 O22 71.3(2) . . ? O30 Mo3 O9 88.2(3) . 3_656 ? O28 Mo3 O30 168.1(3) . . ? O28 Mo3 O11 72.6(2) . 3_656 ? O28 Mo3 O22 109.4(2) . . ? O28 Mo3 O9 80.2(3) . 3_656 ? O28 Mo3 O29 148.9(3) . . ? O28 Mo3 O19 108.9(3) . . ? O36 Mo3 O30 87.4(3) . . ? O36 Mo3 O28 102.4(3) . . ? O36 Mo3 O31 136.2(3) . 3_656 ? O36 Mo3 O11 89.2(3) . 3_656 ? O36 Mo3 O22 52.4(3) . . ? O36 Mo3 O9 155.4(3) . 3_656 ? O36 Mo3 O15 81.6(3) . . ? O36 Mo3 O29 90.9(3) . . ? O36 Mo3 O19 22.8(2) . . ? O31 Mo3 O30 83.2(3) 3_656 . ? O31 Mo3 O28 85.1(3) 3_656 . ? O31 Mo3 O11 51.5(2) 3_656 3_656 ? O31 Mo3 O22 84.1(3) 3_656 . ? O31 Mo3 O9 19.3(2) 3_656 3_656 ? O31 Mo3 O29 66.3(3) 3_656 . ? O31 Mo3 O19 155.2(3) 3_656 . ? O22 Mo3 O11 47.73(17) . 3_656 ? O9 Mo3 O11 68.0(2) 3_656 3_656 ? O9 Mo3 O22 103.4(2) 3_656 . ? O15 Mo3 O30 157.5(3) . . ? O15 Mo3 O28 24.5(2) . . ? O15 Mo3 O31 91.2(3) . 3_656 ? O15 Mo3 O11 59.3(3) . 3_656 ? O15 Mo3 O22 86.5(3) . . ? O15 Mo3 O9 93.7(3) . 3_656 ? O15 Mo3 O29 138.2(3) . . ? O15 Mo3 O19 94.0(3) . . ? O29 Mo3 O30 21.9(2) . . ? O29 Mo3 O11 79.7(2) . 3_656 ? O29 Mo3 O22 57.7(2) . . ? O29 Mo3 O9 76.5(3) . 3_656 ? O29 Mo3 O19 94.4(3) . . ? O19 Mo3 O30 82.8(3) . . ? O19 Mo3 O11 112.0(2) . 3_656 ? O19 Mo3 O22 72.0(2) . . ? O19 Mo3 O9 170.7(3) . 3_656 ? O6 Mo2 O28 89.9(2) . 3_656 ? O6 Mo2 O35 113.6(3) . . ? O6 Mo2 O23 153.06(18) . . ? O6 Mo2 O11 155.10(17) . . ? O6 Mo2 O27 87.3(2) . 3_656 ? O6 Mo2 O15 106.2(2) . 3_656 ? O6 Mo2 O3 108.4(2) . 3_656 ? O6 Mo2 O7 93.8(2) . . ? O6 Mo2 O34 92.0(2) . . ? O5 Mo2 O6 113.1(3) . . ? O5 Mo2 O28 87.0(3) . 3_656 ? O5 Mo2 O35 80.9(3) . . ? O5 Mo2 O23 91.7(3) . . ? O5 Mo2 O11 55.0(3) . . ? O5 Mo2 O27 159.4(3) . 3_656 ? O5 Mo2 O15 93.8(3) . 3_656 ? O5 Mo2 O3 136.8(3) . 3_656 ? O5 Mo2 O7 20.6(2) . . ? O5 Mo2 O34 100.9(3) . . ? O28 Mo2 O23 102.4(2) 3_656 . ? O28 Mo2 O11 68.9(2) 3_656 . ? O28 Mo2 O27 90.9(2) 3_656 3_656 ? O35 Mo2 O28 156.3(3) . 3_656 ? O35 Mo2 O23 58.1(2) . . ? O35 Mo2 O11 87.5(3) . . ? O35 Mo2 O27 93.3(3) . 3_656 ? O35 Mo2 O15 138.7(3) . 3_656 ? O35 Mo2 O3 93.2(3) . 3_656 ? O35 Mo2 O7 95.1(3) . . ? O35 Mo2 O34 24.9(2) . . ? O23 Mo2 O11 49.79(17) . . ? O27 Mo2 O23 68.8(2) 3_656 . ? O27 Mo2 O11 105.3(2) 3_656 . ? O15 Mo2 O28 21.8(2) 3_656 3_656 ? O15 Mo2 O23 81.4(3) 3_656 . ? O15 Mo2 O11 57.6(2) 3_656 . ? O15 Mo2 O27 77.5(3) 3_656 3_656 ? O15 Mo2 O7 92.9(3) 3_656 . ? O15 Mo2 O34 150.0(3) 3_656 . ? O3 Mo2 O28 81.7(3) 3_656 3_656 ? O3 Mo2 O23 51.2(2) 3_656 . ? O3 Mo2 O11 82.1(2) 3_656 . ? O3 Mo2 O27 23.1(2) 3_656 3_656 ? O3 Mo2 O15 63.2(3) 3_656 3_656 ? O3 Mo2 O7 150.7(3) 3_656 . ? O3 Mo2 O34 88.7(3) 3_656 . ? O7 Mo2 O28 79.4(3) . 3_656 ? O7 Mo2 O23 111.9(2) . . ? O7 Mo2 O11 70.2(2) . . ? O7 Mo2 O27 170.2(3) . 3_656 ? O34 Mo2 O28 170.4(3) . 3_656 ? O34 Mo2 O23 72.2(2) . . ? O34 Mo2 O11 111.1(2) . . ? O34 Mo2 O27 79.8(3) . 3_656 ? O34 Mo2 O7 109.9(3) . . ? O14 Mo5 O30 93.1(2) . . ? O14 Mo5 O17 106.9(3) . . ? O14 Mo5 O33 116.8(3) . 3_656 ? O14 Mo5 O35 109.4(2) . . ? O14 Mo5 O23 156.30(19) . . ? O14 Mo5 O22 152.96(19) . . ? O14 Mo5 O32 92.9(2) . 3_656 ? O14 Mo5 O29 112.5(3) . . ? O14 Mo5 O34 90.4(2) . . ? O14 Mo5 O24 90.0(2) . . ? O30 Mo5 O35 146.5(3) . . ? O30 Mo5 O23 109.0(2) . . ? O30 Mo5 O22 70.2(2) . . ? O30 Mo5 O32 109.6(3) . 3_656 ? O30 Mo5 O34 167.9(3) . . ? O30 Mo5 O24 79.0(3) . . ? O17 Mo5 O30 86.2(3) . . ? O17 Mo5 O35 64.0(3) . . ? O17 Mo5 O23 83.8(3) . . ? O17 Mo5 O22 52.6(2) . . ? O17 Mo5 O32 154.2(3) . 3_656 ? O17 Mo5 O34 81.8(3) . . ? O17 Mo5 O24 18.7(2) . . ? O33 Mo5 O30 100.2(3) 3_656 . ? O33 Mo5 O17 135.2(3) 3_656 . ? O33 Mo5 O35 91.6(3) 3_656 . ? O33 Mo5 O23 52.1(3) 3_656 . ? O33 Mo5 O22 87.8(3) 3_656 . ? O33 Mo5 O32 24.8(2) 3_656 3_656 ? O33 Mo5 O29 80.6(3) 3_656 . ? O33 Mo5 O34 88.5(3) 3_656 . ? O33 Mo5 O24 153.2(3) 3_656 . ? O35 Mo5 O23 55.6(2) . . ? O35 Mo5 O22 79.1(2) . . ? O35 Mo5 O32 94.2(3) . 3_656 ? O35 Mo5 O34 23.3(2) . . ? O35 Mo5 O24 76.6(3) . . ? O23 Mo5 O22 49.03(17) . . ? O32 Mo5 O23 72.0(2) 3_656 . ? O32 Mo5 O22 112.5(2) 3_656 . ? O32 Mo5 O34 81.7(3) 3_656 . ? O32 Mo5 O24 170.7(3) 3_656 . ? O29 Mo5 O30 22.8(2) . . ? O29 Mo5 O17 91.8(3) . . ? O29 Mo5 O35 136.2(3) . . ? O29 Mo5 O23 87.6(3) . . ? O29 Mo5 O22 57.7(2) . . ? O29 Mo5 O32 95.7(3) . 3_656 ? O29 Mo5 O34 157.1(3) . . ? O29 Mo5 O24 91.3(3) . . ? O34 Mo5 O23 69.9(2) . . ? O34 Mo5 O22 102.1(2) . . ? O34 Mo5 O24 89.5(3) . . ? O24 Mo5 O23 102.4(2) . . ? O24 Mo5 O22 66.5(2) . . ? O1 Ni1 N1 94.66(13) . 2 ? O1 Ni1 N4 166.95(13) . . ? O1 Ni1 N8 83.86(13) . 2_645 ? O4 Ni1 O1 85.07(14) . . ? O4 Ni1 N1 86.90(13) . 2 ? O4 Ni1 N4 90.19(13) . . ? O4 Ni1 N8 93.74(13) . 2_645 ? N4 Ni1 N1 97.21(13) . 2 ? N4 Ni1 N8 84.33(13) . 2_645 ? N8 Ni1 N1 178.34(13) 2_645 2 ? N3 Ni1 O1 92.03(14) . . ? N3 Ni1 O4 169.90(13) . . ? N3 Ni1 N1 83.69(14) . 2 ? N3 Ni1 N4 94.62(13) . . ? N3 Ni1 N8 95.57(13) . 2_645 ? O23 Si08 O23 180.0 3_656 . ? O25 Si08 O23 69.4(3) . 3_656 ? O25 Si08 O23 69.4(3) 3_656 . ? O25 Si08 O23 110.6(3) 3_656 3_656 ? O25 Si08 O23 110.6(3) . . ? O25 Si08 O25 180.0 . 3_656 ? O25 Si08 O11 66.2(3) 3_656 3_656 ? O25 Si08 O11 113.8(3) . 3_656 ? O25 Si08 O11 66.2(3) . . ? O25 Si08 O11 113.8(3) 3_656 . ? O25 Si08 O22 66.8(3) . . ? O25 Si08 O22 113.2(3) . 3_656 ? O25 Si08 O22 113.2(3) 3_656 . ? O25 Si08 O22 66.8(3) 3_656 3_656 ? O11 Si08 O23 105.3(2) . 3_656 ? O11 Si08 O23 105.3(2) 3_656 . ? O11 Si08 O23 74.7(2) . . ? O11 Si08 O23 74.7(2) 3_656 3_656 ? O11 Si08 O11 180.0 . 3_656 ? O11 Si08 O22 72.1(3) 3_656 . ? O11 Si08 O22 72.1(3) . 3_656 ? O11 Si08 O22 107.9(3) . . ? O11 Si08 O22 107.9(3) 3_656 3_656 ? O22 Si08 O23 105.4(3) 3_656 . ? O22 Si08 O23 105.4(3) . 3_656 ? O22 Si08 O23 74.6(3) 3_656 3_656 ? O22 Si08 O23 74.6(3) . . ? O22 Si08 O22 180.0 3_656 . ? Ni1 O1 H1A 109.3 . . ? Ni1 O1 H1B 109.2 . . ? H1A O1 H1B 104.5 . . ? Ni1 O4 H4A 109.7 . . ? Ni1 O4 H4B 109.5 . . ? H4A O4 H4B 104.2 . . ? C20 N1 Ni1 121.0(3) . 2_545 ? C20 N1 C26 116.4(4) . . ? C26 N1 Ni1 122.0(3) . 2_545 ? N6 N4 Ni1 121.4(2) . . ? C8 N4 Ni1 128.4(3) . . ? C8 N4 N6 107.5(3) . . ? Mo4 O8 Mo6 136.9(2) . . ? C1 N6 N4 106.3(3) . . ? C12 N8 Ni1 118.1(3) . 2_655 ? C12 N8 C14 116.8(4) . . ? C14 N8 Ni1 124.8(3) . 2_655 ? C4 N2 C16 130.6(4) . . ? C10 N2 C4 104.6(3) . . ? C10 N2 C16 124.3(4) . . ? C1 N5 C13 130.1(4) . . ? C8 N5 C1 104.6(3) . . ? C8 N5 C13 125.0(4) . . ? N7 N3 Ni1 121.1(3) . . ? C10 N3 Ni1 129.2(3) . . ? C10 N3 N7 107.9(3) . . ? C4 N7 N3 106.0(3) . . ? Mo1 O10 Mo4 136.8(2) . . ? Mo6 O12 Mo1 137.9(2) . . ? N6 C1 N5 110.5(3) . . ? N6 C1 C18 125.7(4) . . ? N5 C1 C18 123.8(4) . . ? N2 C4 C6 124.7(4) . . ? N7 C4 N2 111.0(3) . . ? N7 C4 C6 124.2(4) . . ? C22 C6 C4 119.1(4) . . ? C22 C6 C7 118.6(4) . . ? C7 C6 C4 122.3(4) . . ? N4 C8 N5 111.1(4) . . ? N4 C8 H8 124.4 . . ? N5 C8 H8 124.4 . . ? N2 C10 H10 124.8 . . ? N3 C10 N2 110.5(4) . . ? N3 C10 H10 124.8 . . ? Mo5 O30 Mo3 123.4(3) . . ? O29 O30 Mo3 74.6(8) . . ? O29 O30 Mo5 60.2(7) . . ? Mo1 O17 Mo5 150.1(4) . . ? O24 O17 Mo1 82.8(9) . . ? O24 O17 Mo5 107.7(10) . . ? N8 C12 H12 118.2 . . ? N8 C12 C22 123.5(4) . . ? C22 C12 H12 118.2 . . ? N8 C14 H14 118.1 . . ? N8 C14 C7 123.9(4) . . ? C7 C14 H14 118.1 . . ? N2 C16 H16A 109.1 . . ? N2 C16 H16B 109.1 . . ? N2 C16 C2 112.5(4) . . ? H16A C16 H16B 107.8 . . ? C2 C16 H16A 109.1 . . ? C2 C16 H16B 109.1 . . ? C11 O13 C19 110.5(5) . . ? C24 C18 C1 121.0(4) . . ? C24 C18 C15 118.4(4) . . ? C15 C18 C1 120.6(4) . . ? N1 C20 H20 117.9 . . ? N1 C20 C15 124.2(4) . . ? C15 C20 H20 117.9 . . ? C6 C22 C12 118.8(4) . . ? C6 C22 H22 120.6 . . ? C12 C22 H22 120.6 . . ? Mo2 O5 Mo4 149.2(4) . . ? O7 O5 Mo4 80.4(8) . . ? O7 O5 Mo2 110.2(9) . . ? C18 C24 H24 120.3 . . ? C18 C24 C26 119.4(4) . . ? C26 C24 H24 120.3 . . ? N1 C26 C24 123.0(4) . . ? N1 C26 H26 118.5 . . ? C24 C26 H26 118.5 . . ? N5 C13 H13A 108.9 . . ? N5 C13 H13B 108.9 . . ? N5 C13 C17 113.2(4) . . ? H13A C13 H13B 107.8 . . ? C17 C13 H13A 108.9 . . ? C17 C13 H13B 108.9 . . ? C6 C7 H7 120.8 . . ? C14 C7 C6 118.3(4) . . ? C14 C7 H7 120.8 . . ? C18 C15 C20 118.6(4) . . ? C18 C15 H15 120.7 . . ? C20 C15 H15 120.7 . . ? Mo3 O28 Mo2 122.8(3) . 3_656 ? O15 O28 Mo3 69.6(7) . . ? O15 O28 Mo2 65.7(7) . 3_656 ? C16 C2 H2 108.3 . . ? C16 C2 C9 112.6(4) . . ? C16 C2 C5 109.4(4) . . ? C9 C2 H2 108.3 . . ? C9 C2 C5 109.9(4) . . ? C5 C2 H2 108.3 . . ? Mo3 O36 Mo1 152.5(4) . . ? O19 O36 Mo1 87.8(8) . . ? O19 O36 Mo3 104.0(8) . . ? Mo5 O33 Mo6 152.3(4) 3_656 . ? O32 O33 Mo6 85.7(7) . . ? O32 O33 Mo5 102.5(7) . 3_656 ? Mo4 O31 Mo3 152.8(4) . 3_656 ? O9 O31 Mo4 86.7(8) . . ? O9 O31 Mo3 106.6(9) . 3_656 ? Mo2 O35 Mo5 144.0(4) . . ? O34 O35 Mo2 93.3(7) . . ? O34 O35 Mo5 85.7(7) . . ? C13 C17 H17 107.2 . . ? C13 C17 C3 111.2(4) . . ? C23 C17 C13 115.9(4) . . ? C23 C17 H17 107.2 . . ? C23 C17 C3 107.7(5) . . ? C3 C17 H17 107.2 . . ? Mo6 O23 Mo2 97.92(19) 3_656 . ? Mo6 O23 Mo5 97.69(18) 3_656 . ? Mo2 O23 Mo5 95.30(18) . . ? Si08 O23 Mo6 123.3(3) . 3_656 ? Si08 O23 Mo2 117.7(3) . . ? Si08 O23 Mo5 119.3(3) . . ? C2 C9 H9A 109.4 . . ? C2 C9 H9B 109.4 . . ? H9A C9 H9B 108.0 . . ? C19 C9 C2 111.3(5) . . ? C19 C9 H9A 109.4 . . ? C19 C9 H9B 109.4 . . ? C21 O21 C25 114.2(6) . . ? Mo1 O25 Mo6 92.39(18) . . ? Mo4 O25 Mo1 93.46(17) . . ? Mo4 O25 Mo6 92.25(17) . . ? Si08 O25 Mo1 123.8(3) . . ? Si08 O25 Mo4 124.6(3) . . ? Si08 O25 Mo6 121.5(3) . . ? Si08 O25 O11 60.0(2) . . ? Si08 O25 O22 59.9(2) . . ? O11 O25 Mo1 127.3(3) . . ? O11 O25 Mo4 64.9(2) . . ? O11 O25 Mo6 133.2(3) . . ? O11 O25 O22 99.5(3) . . ? O22 O25 Mo1 64.2(2) . . ? O22 O25 Mo4 137.9(3) . . ? O22 O25 Mo6 122.1(3) . . ? Mo4 O11 Mo3 97.42(18) . 3_656 ? Mo4 O11 Mo2 96.54(18) . . ? Mo3 O11 Mo2 93.82(17) 3_656 . ? Si08 O11 Mo4 125.9(3) . . ? Si08 O11 Mo3 119.2(3) . 3_656 ? Si08 O11 Mo2 117.3(2) . . ? Si08 O11 O25 53.8(2) . . ? O25 O11 Mo4 72.3(2) . . ? O25 O11 Mo3 139.9(3) . 3_656 ? O25 O11 Mo2 125.3(3) . . ? Mo6 O27 Mo2 117.0(3) . 3_656 ? O3 O27 Mo6 67.7(5) . . ? O3 O27 Mo2 55.5(5) . 3_656 ? Mo1 O22 Mo3 97.70(19) . . ? Mo1 O22 Mo5 96.02(18) . . ? Mo3 O22 Mo5 93.72(17) . . ? Si08 O22 Mo1 125.5(3) . . ? Si08 O22 Mo3 120.5(3) . . ? Si08 O22 Mo5 116.6(3) . . ? Si08 O22 O25 53.3(2) . . ? O25 O22 Mo1 72.5(2) . . ? O25 O22 Mo3 130.8(3) . . ? O25 O22 Mo5 134.5(3) . . ? O13 C19 C9 111.3(5) . . ? O13 C19 H19A 109.4 . . ? O13 C19 H19B 109.4 . . ? C9 C19 H19A 109.4 . . ? C9 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C2 C5 H5A 109.2 . . ? C2 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? C11 C5 C2 111.9(5) . . ? C11 C5 H5A 109.2 . . ? C11 C5 H5B 109.2 . . ? O21 C21 H21A 108.7 . . ? O21 C21 H21B 108.7 . . ? O21 C21 C3 114.1(6) . . ? H21A C21 H21B 107.6 . . ? C3 C21 H21A 108.7 . . ? C3 C21 H21B 108.7 . . ? O13 C11 C5 110.9(5) . . ? O13 C11 H11A 109.5 . . ? O13 C11 H11B 109.5 . . ? C5 C11 H11A 109.5 . . ? C5 C11 H11B 109.5 . . ? H11A C11 H11B 108.0 . . ? C17 C23 H23A 109.2 . . ? C17 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? C25 C23 C17 111.9(6) . . ? C25 C23 H23A 109.2 . . ? C25 C23 H23B 109.2 . . ? C17 C3 C21 112.6(5) . . ? C17 C3 H3A 109.1 . . ? C17 C3 H3B 109.1 . . ? C21 C3 H3A 109.1 . . ? C21 C3 H3B 109.1 . . ? H3A C3 H3B 107.8 . . ? O21 C25 C23 111.1(6) . . ? O21 C25 H25A 109.4 . . ? O21 C25 H25B 109.4 . . ? C23 C25 H25A 109.4 . . ? C23 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? Mo4 O9 Mo3 119.0(3) . 3_656 ? O31 O9 Mo4 69.4(8) . . ? O31 O9 Mo3 54.1(7) . 3_656 ? Mo3 O15 Mo2 143.4(4) . 3_656 ? O28 O15 Mo3 85.9(7) . . ? O28 O15 Mo2 92.4(8) . 3_656 ? Mo6 O3 Mo2 151.0(4) . 3_656 ? O27 O3 Mo6 84.7(6) . . ? O27 O3 Mo2 101.3(6) . 3_656 ? Mo5 O32 Mo6 117.6(3) 3_656 . ? O33 O32 Mo6 70.2(6) . . ? O33 O32 Mo5 52.8(6) . 3_656 ? Mo2 O7 Mo4 120.3(3) . . ? O5 O7 Mo4 78.0(7) . . ? O5 O7 Mo2 49.2(7) . . ? Mo5 O29 Mo3 145.0(4) . . ? O30 O29 Mo3 83.6(8) . . ? O30 O29 Mo5 97.0(8) . . ? Mo2 O34 Mo5 121.3(3) . . ? O35 O34 Mo2 61.8(6) . . ? O35 O34 Mo5 71.0(6) . . ? Mo1 O24 Mo5 120.6(4) . . ? O17 O24 Mo1 73.5(8) . . ? O17 O24 Mo5 53.6(8) . . ? Mo3 O19 Mo1 118.3(4) . . ? O36 O19 Mo1 69.9(7) . . ? O36 O19 Mo3 53.2(7) . . ? 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 O10 1.797(4) . ? Mo1 O12 2.008(4) . ? Mo1 O20 1.655(4) . ? Mo1 O17 1.789(7) . ? Mo1 O36 1.971(6) . ? Mo1 O25 2.437(5) . ? Mo1 O22 2.301(5) . ? Mo1 O24 1.851(7) . ? Mo1 O19 2.098(7) . ? Mo4 O8 1.792(3) . ? Mo4 O10 2.012(4) . ? Mo4 O26 1.652(4) . ? Mo4 O5 2.025(6) . ? Mo4 O31 1.770(7) . ? Mo4 O25 2.428(5) . ? Mo4 O11 2.307(5) . ? Mo4 O9 1.888(7) . ? Mo4 O7 2.041(7) . ? Mo6 O8 2.002(4) . ? Mo6 O12 1.785(4) . ? Mo6 O18 1.646(4) . ? Mo6 O33 1.989(6) . ? Mo6 O23 2.293(5) 3_656 ? Mo6 O25 2.469(5) . ? Mo6 O27 1.907(6) . ? Mo6 O3 1.772(6) . ? Mo6 O32 2.108(6) . ? Mo3 O16 1.640(3) . ? Mo3 O30 2.052(7) . ? Mo3 O28 1.899(6) . ? Mo3 O36 1.650(6) . ? Mo3 O31 1.875(7) 3_656 ? Mo3 O11 2.407(5) 3_656 ? Mo3 O22 2.372(5) . ? Mo3 O9 2.218(7) 3_656 ? Mo3 O15 1.784(6) . ? Mo3 O29 1.991(6) . ? Mo3 O19 2.000(8) . ? Mo2 O6 1.659(3) . ? Mo2 O5 1.637(6) . ? Mo2 O28 2.117(7) 3_656 ? Mo2 O35 1.728(6) . ? Mo2 O23 2.372(5) . ? Mo2 O11 2.424(5) . ? Mo2 O27 2.215(7) 3_656 ? Mo2 O15 1.932(7) 3_656 ? Mo2 O3 1.862(6) 3_656 ? Mo2 O7 2.030(8) . ? Mo2 O34 1.958(6) . ? Mo5 O14 1.640(3) . ? Mo5 O30 1.968(7) . ? Mo5 O17 1.889(7) . ? Mo5 O33 1.643(6) 3_656 ? Mo5 O35 1.971(6) . ? Mo5 O23 2.391(5) . ? Mo5 O22 2.478(5) . ? Mo5 O32 2.015(7) 3_656 ? Mo5 O29 1.720(6) . ? Mo5 O34 2.080(6) . ? Mo5 O24 2.235(8) . ? Ni1 O1 2.073(3) . ? Ni1 O4 2.062(3) . ? Ni1 N1 2.153(3) 2 ? Ni1 N4 2.090(3) . ? Ni1 N8 2.151(3) 2_645 ? Ni1 N3 2.050(3) . ? Si08 O23 1.689(5) . ? Si08 O23 1.689(5) 3_656 ? Si08 O25 1.527(5) . ? Si08 O25 1.527(5) 3_656 ? Si08 O11 1.637(5) 3_656 ? Si08 O11 1.637(5) . ? Si08 O22 1.648(5) 3_656 ? Si08 O22 1.648(5) . ? O1 H1A 0.8503 . ? O1 H1B 0.8503 . ? O4 H4A 0.8540 . ? O4 H4B 0.8544 . ? N1 C20 1.326(6) . ? N1 C26 1.330(5) . ? N4 N6 1.387(4) . ? N4 C8 1.299(5) . ? N6 C1 1.308(5) . ? N8 C12 1.323(6) . ? N8 C14 1.339(5) . ? N2 C4 1.365(5) . ? N2 C10 1.345(5) . ? N2 C16 1.461(5) . ? N5 C1 1.370(5) . ? N5 C8 1.339(5) . ? N5 C13 1.470(5) . ? N3 N7 1.382(5) . ? N3 C10 1.306(5) . ? N7 C4 1.307(5) . ? C1 C18 1.481(5) . ? C4 C6 1.476(5) . ? C6 C22 1.373(6) . ? C6 C7 1.380(6) . ? C8 H8 0.9300 . ? C10 H10 0.9300 . ? O30 O29 0.770(7) . ? O17 O24 0.750(7) . ? C12 H12 0.9300 . ? C12 C22 1.386(6) . ? C14 H14 0.9300 . ? C14 C7 1.375(6) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C2 1.510(7) . ? O13 C19 1.440(8) . ? O13 C11 1.421(8) . ? C18 C24 1.364(6) . ? C18 C15 1.367(6) . ? C20 H20 0.9300 . ? C20 C15 1.377(6) . ? C22 H22 0.9300 . ? O5 O7 0.761(6) . ? C24 H24 0.9300 . ? C24 C26 1.384(6) . ? C26 H26 0.9300 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C17 1.520(7) . ? C7 H7 0.9300 . ? C15 H15 0.9300 . ? O28 O15 0.789(7) . ? C2 H2 0.9800 . ? C2 C9 1.518(7) . ? C2 C5 1.519(7) . ? O36 O19 0.799(7) . ? O33 O32 0.865(7) . ? O31 O9 0.765(7) . ? O35 O34 0.825(7) . ? C17 H17 0.9800 . ? C17 C23 1.509(8) . ? C17 C3 1.520(7) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C19 1.515(8) . ? O21 C21 1.368(9) . ? O21 C25 1.388(9) . ? O25 O11 1.730(7) . ? O25 O22 1.751(7) . ? O27 O3 0.888(7) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 C11 1.495(9) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 C3 1.547(9) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 C25 1.505(9) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? 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 Mo1 O17 O24 Mo5 151.3(6) . . . . ? Mo1 O36 O19 Mo3 -154.9(5) . . . . ? Mo1 O25 O11 Mo4 -74.1(3) . . . . ? Mo1 O25 O11 Mo3 -154.5(3) . . . 3_656 ? Mo1 O25 O11 Mo2 11.3(5) . . . . ? Mo1 O25 O11 Si08 111.6(4) . . . . ? Mo1 O25 O22 Mo3 85.0(4) . . . . ? Mo1 O25 O22 Mo5 -81.1(4) . . . . ? Mo1 O25 O22 Si08 -173.9(3) . . . . ? Mo4 O5 O7 Mo2 -150.1(5) . . . . ? Mo4 O31 O9 Mo3 155.8(5) . . . 3_656 ? Mo4 O25 O11 Mo3 -80.3(4) . . . 3_656 ? Mo4 O25 O11 Mo2 85.5(3) . . . . ? Mo4 O25 O11 Si08 -174.2(2) . . . . ? Mo4 O25 O22 Mo1 64.2(4) . . . . ? Mo4 O25 O22 Mo3 149.2(3) . . . . ? Mo4 O25 O22 Mo5 -16.8(7) . . . . ? Mo4 O25 O22 Si08 -109.7(5) . . . . ? Mo6 O33 O32 Mo5 -153.2(4) . . . 3_656 ? Mo6 O25 O11 Mo4 67.7(4) . . . . ? Mo6 O25 O11 Mo3 -12.7(7) . . . 3_656 ? Mo6 O25 O11 Mo2 153.1(3) . . . . ? Mo6 O25 O11 Si08 -106.6(4) . . . . ? Mo6 O25 O22 Mo1 -75.6(3) . . . . ? Mo6 O25 O22 Mo3 9.4(6) . . . . ? Mo6 O25 O22 Mo5 -156.7(3) . . . . ? Mo6 O25 O22 Si08 110.5(3) . . . . ? Mo6 O27 O3 Mo2 -151.4(4) . . . 3_656 ? Mo3 O30 O29 Mo5 144.8(4) . . . . ? Mo3 O28 O15 Mo2 143.4(4) . . . 3_656 ? Mo3 O36 O19 Mo1 154.9(5) . . . . ? Mo3 O31 O9 Mo4 -155.8(5) 3_656 . . . ? Mo2 O5 O7 Mo4 150.1(5) . . . . ? Mo2 O28 O15 Mo3 -143.4(4) 3_656 . . . ? Mo2 O35 O34 Mo5 -144.0(4) . . . . ? Mo2 O27 O3 Mo6 151.4(4) 3_656 . . . ? Mo5 O30 O29 Mo3 -144.8(4) . . . . ? Mo5 O17 O24 Mo1 -151.3(6) . . . . ? Mo5 O33 O32 Mo6 153.2(4) 3_656 . . . ? Mo5 O35 O34 Mo2 144.0(4) . . . . ? Ni1 N1 C20 C15 170.3(5) 2_545 . . . ? Ni1 N1 C26 C24 -169.4(4) 2_545 . . . ? Ni1 N4 N6 C1 -162.9(3) . . . . ? Ni1 N4 C8 N5 161.3(3) . . . . ? Ni1 N8 C12 C22 172.2(5) 2_655 . . . ? Ni1 N8 C14 C7 -171.4(3) 2_655 . . . ? Ni1 N3 N7 C4 -166.6(3) . . . . ? Ni1 N3 C10 N2 165.6(3) . . . . ? Si08 O25 O11 Mo4 174.2(2) . . . . ? Si08 O25 O11 Mo3 93.9(5) . . . 3_656 ? Si08 O25 O11 Mo2 -100.3(3) . . . . ? Si08 O25 O22 Mo1 173.9(3) . . . . ? Si08 O25 O22 Mo3 -101.1(4) . . . . ? Si08 O25 O22 Mo5 92.8(4) . . . . ? O6 Mo2 O5 Mo4 127.2(8) . . . . ? O6 Mo2 O5 O7 21.3(10) . . . . ? O6 Mo2 O35 Mo5 -119.1(7) . . . . ? O6 Mo2 O35 O34 -31.7(8) . . . . ? N1 C20 C15 C18 0.1(10) . . . . ? N4 N6 C1 N5 0.0(4) . . . . ? N4 N6 C1 C18 179.0(4) . . . . ? O8 Mo4 O31 Mo3 -126.8(10) . . . 3_656 ? O8 Mo4 O31 O9 112.1(8) . . . . ? O8 Mo4 O9 Mo3 -93.0(3) . . . 3_656 ? O8 Mo4 O9 O31 -70.7(8) . . . . ? O8 Mo6 O12 Mo1 -55.2(4) . . . . ? O8 Mo6 O3 Mo2 -48.1(10) . . . 3_656 ? O8 Mo6 O3 O27 -152.1(5) . . . . ? N6 N4 C8 N5 0.0(4) . . . . ? N6 C1 C18 C24 -67.5(6) . . . . ? N6 C1 C18 C15 112.9(6) . . . . ? N8 C12 C22 C6 0.2(9) . . . . ? N8 C14 C7 C6 -0.8(7) . . . . ? N2 C4 C6 C22 -55.5(6) . . . . ? N2 C4 C6 C7 126.5(5) . . . . ? N2 C16 C2 C9 60.7(5) . . . . ? N2 C16 C2 C5 -176.8(4) . . . . ? N5 C1 C18 C24 111.4(5) . . . . ? N5 C1 C18 C15 -68.2(6) . . . . ? N5 C13 C17 C23 -41.9(6) . . . . ? N5 C13 C17 C3 -165.4(5) . . . . ? N3 N7 C4 N2 0.0(5) . . . . ? N3 N7 C4 C6 -176.1(4) . . . . ? N7 N3 C10 N2 1.1(5) . . . . ? N7 C4 C6 C22 120.1(5) . . . . ? N7 C4 C6 C7 -57.9(6) . . . . ? O10 Mo1 O17 Mo5 -128.0(9) . . . . ? O10 Mo1 O17 O24 118.8(9) . . . . ? O10 Mo1 O24 Mo5 -91.1(4) . . . . ? O10 Mo1 O24 O17 -64.4(9) . . . . ? O10 Mo4 O8 Mo6 -54.4(3) . . . . ? O10 Mo4 O31 Mo3 -35.5(12) . . . 3_656 ? O10 Mo4 O31 O9 -156.6(6) . . . . ? O10 Mo4 O9 Mo3 36.5(11) . . . 3_656 ? O10 Mo4 O9 O31 58.8(13) . . . . ? O12 Mo1 O10 Mo4 -55.5(3) . . . . ? O12 Mo1 O17 Mo5 -38.3(12) . . . . ? O12 Mo1 O17 O24 -151.5(7) . . . . ? O12 Mo1 O24 Mo5 41.2(12) . . . . ? O12 Mo1 O24 O17 67.9(14) . . . . ? O12 Mo6 O3 Mo2 -136.5(8) . . . 3_656 ? O12 Mo6 O3 O27 119.6(6) . . . . ? O14 Mo5 O17 Mo1 -132.5(8) . . . . ? O14 Mo5 O17 O24 -25.6(10) . . . . ? O14 Mo5 O29 Mo3 122.4(7) . . . . ? O14 Mo5 O29 O30 33.6(9) . . . . ? C1 N5 C8 N4 0.0(5) . . . . ? C1 N5 C13 C17 -65.1(6) . . . . ? C1 C18 C24 C26 -179.1(5) . . . . ? C1 C18 C15 C20 179.9(5) . . . . ? O16 Mo3 O28 Mo2 -171.1(4) . . . 3_656 ? O16 Mo3 O28 O15 148.6(8) . . . . ? O16 Mo3 O36 Mo1 123.5(9) . . . . ? O16 Mo3 O36 O19 10.4(9) . . . . ? O16 Mo3 O15 Mo2 -123.2(7) . . . 3_656 ? O16 Mo3 O15 O28 -34.6(8) . . . . ? O18 Mo6 O12 Mo1 -153.6(4) . . . . ? O18 Mo6 O3 Mo2 119.0(8) . . . 3_656 ? O18 Mo6 O3 O27 15.1(7) . . . . ? O20 Mo1 O10 Mo4 -153.2(3) . . . . ? O20 Mo1 O17 Mo5 126.2(8) . . . . ? O20 Mo1 O17 O24 12.9(10) . . . . ? O20 Mo1 O24 Mo5 165.1(4) . . . . ? O20 Mo1 O24 O17 -168.2(9) . . . . ? C4 N2 C10 N3 -1.1(5) . . . . ? C4 N2 C16 C2 -94.5(5) . . . . ? C4 C6 C22 C12 -177.1(5) . . . . ? C4 C6 C7 C14 177.3(4) . . . . ? C8 N4 N6 C1 0.0(4) . . . . ? C8 N5 C1 N6 0.0(4) . . . . ? C8 N5 C1 C18 -179.1(4) . . . . ? C8 N5 C13 C17 108.0(5) . . . . ? C10 N2 C4 N7 0.7(5) . . . . ? C10 N2 C4 C6 176.7(4) . . . . ? C10 N2 C16 C2 76.2(5) . . . . ? C10 N3 N7 C4 -0.7(5) . . . . ? O30 Mo3 O28 Mo2 -72.5(15) . . . 3_656 ? O30 Mo3 O28 O15 -112.8(15) . . . . ? O30 Mo3 O36 Mo1 35.7(9) . . . . ? O30 Mo3 O36 O19 -77.4(8) . . . . ? O30 Mo3 O15 Mo2 61.8(12) . . . 3_656 ? O30 Mo3 O15 O28 150.4(8) . . . . ? O30 Mo5 O17 Mo1 -40.5(9) . . . . ? O30 Mo5 O17 O24 66.4(10) . . . . ? O30 Mo5 O29 Mo3 88.8(11) . . . . ? O17 Mo1 O10 Mo4 91.1(4) . . . . ? O17 Mo1 O24 Mo5 -26.7(6) . . . . ? O17 Mo5 O29 Mo3 13.2(8) . . . . ? O17 Mo5 O29 O30 -75.6(8) . . . . ? C12 N8 C14 C7 2.0(7) . . . . ? O26 Mo4 O8 Mo6 -151.5(3) . . . . ? O26 Mo4 O31 Mo3 127.6(9) . . . 3_656 ? O26 Mo4 O31 O9 6.5(8) . . . . ? O26 Mo4 O9 Mo3 163.6(3) . . . 3_656 ? O26 Mo4 O9 O31 -174.1(8) . . . . ? C14 N8 C12 C22 -1.7(8) . . . . ? C16 N2 C4 N7 172.8(4) . . . . ? C16 N2 C4 C6 -11.2(7) . . . . ? C16 N2 C10 N3 -173.9(4) . . . . ? C16 C2 C9 C19 171.2(5) . . . . ? C16 C2 C5 C11 -174.4(5) . . . . ? C18 C24 C26 N1 -1.8(9) . . . . ? C20 N1 C26 C24 2.2(8) . . . . ? C22 C6 C7 C14 -0.7(7) . . . . ? O5 Mo4 O8 Mo6 3.8(6) . . . . ? O5 Mo4 O31 Mo3 19.0(10) . . . 3_656 ? O5 Mo4 O31 O9 -102.1(8) . . . . ? O5 Mo4 O9 Mo3 55.2(4) . . . 3_656 ? O5 Mo4 O9 O31 77.5(8) . . . . ? O5 Mo2 O35 Mo5 129.6(8) . . . . ? O5 Mo2 O35 O34 -143.1(7) . . . . ? C24 C18 C15 C20 0.3(9) . . . . ? C26 N1 C20 C15 -1.4(9) . . . . ? C13 N5 C1 N6 174.2(4) . . . . ? C13 N5 C1 C18 -4.9(7) . . . . ? C13 N5 C8 N4 -174.5(4) . . . . ? C13 C17 C23 C25 -178.5(5) . . . . ? C13 C17 C3 C21 174.7(6) . . . . ? C7 C6 C22 C12 1.0(8) . . . . ? C15 C18 C24 C26 0.4(8) . . . . ? O28 Mo3 O36 Mo1 -137.6(9) . . . . ? O28 Mo3 O36 O19 109.3(8) . . . . ? O28 Mo3 O15 Mo2 -88.6(10) . . . 3_656 ? O28 Mo2 O5 Mo4 38.6(8) 3_656 . . . ? O28 Mo2 O5 O7 -67.3(9) 3_656 . . . ? O28 Mo2 O35 Mo5 69.4(12) 3_656 . . . ? O28 Mo2 O35 O34 156.7(7) 3_656 . . . ? C2 C9 C19 O13 -54.9(7) . . . . ? C2 C5 C11 O13 57.3(7) . . . . ? O36 Mo1 O10 Mo4 2.1(6) . . . . ? O36 Mo1 O17 Mo5 17.3(9) . . . . ? O36 Mo1 O17 O24 -95.9(9) . . . . ? O36 Mo1 O24 Mo5 56.7(4) . . . . ? O36 Mo1 O24 O17 83.4(9) . . . . ? O36 Mo3 O28 Mo2 72.8(5) . . . 3_656 ? O36 Mo3 O28 O15 32.4(8) . . . . ? O36 Mo3 O15 Mo2 123.3(8) . . . 3_656 ? O36 Mo3 O15 O28 -148.0(8) . . . . ? O33 Mo6 O12 Mo1 3.1(6) . . . . ? O33 Mo6 O3 Mo2 8.1(8) . . . 3_656 ? O33 Mo6 O3 O27 -95.9(6) . . . . ? O33 Mo5 O17 Mo1 60.2(10) 3_656 . . . ? O33 Mo5 O17 O24 167.1(9) 3_656 . . . ? O33 Mo5 O29 Mo3 -122.4(8) 3_656 . . . ? O33 Mo5 O29 O30 148.8(9) 3_656 . . . ? O31 Mo4 O8 Mo6 91.6(4) . . . . ? O31 Mo4 O9 Mo3 -22.3(6) . . . 3_656 ? O31 Mo3 O28 Mo2 -63.5(4) 3_656 . . 3_656 ? O31 Mo3 O28 O15 -103.8(8) 3_656 . . . ? O31 Mo3 O36 Mo1 -41.6(11) 3_656 . . . ? O31 Mo3 O36 O19 -154.8(7) 3_656 . . . ? O31 Mo3 O15 Mo2 -13.2(7) 3_656 . . 3_656 ? O31 Mo3 O15 O28 75.4(8) 3_656 . . . ? O35 Mo2 O5 Mo4 -121.0(9) . . . . ? O35 Mo2 O5 O7 133.1(9) . . . . ? O35 Mo5 O17 Mo1 123.7(10) . . . . ? O35 Mo5 O17 O24 -129.4(10) . . . . ? O35 Mo5 O29 Mo3 -39.9(10) . . . . ? O35 Mo5 O29 O30 -128.7(8) . . . . ? C17 C23 C25 O21 59.6(8) . . . . ? O23 Mo6 O12 Mo1 36.4(4) 3_656 . . . ? O23 Mo6 O3 Mo2 -34.9(7) 3_656 . . 3_656 ? O23 Mo6 O3 O27 -138.9(7) 3_656 . . . ? O23 Mo2 O5 Mo4 -63.7(8) . . . . ? O23 Mo2 O5 O7 -169.6(9) . . . . ? O23 Mo2 O35 Mo5 31.9(6) . . . . ? O23 Mo2 O35 O34 119.2(8) . . . . ? O23 Mo5 O17 Mo1 69.1(9) . . . . ? O23 Mo5 O17 O24 176.0(10) . . . . ? O23 Mo5 O29 Mo3 -70.5(7) . . . . ? O23 Mo5 O29 O30 -159.3(8) . . . . ? O23 Si08 O25 Mo1 124.7(4) 3_656 . . . ? O23 Si08 O25 Mo1 -55.3(4) . . . . ? O23 Si08 O25 Mo4 68.1(4) . . . . ? O23 Si08 O25 Mo4 -111.9(4) 3_656 . . . ? O23 Si08 O25 Mo6 6.7(3) 3_656 . . . ? O23 Si08 O25 Mo6 -173.3(3) . . . . ? O23 Si08 O25 O11 -118.2(3) 3_656 . . . ? O23 Si08 O25 O11 61.8(3) . . . . ? O23 Si08 O25 O22 -61.9(3) . . . . ? O23 Si08 O25 O22 118.1(3) 3_656 . . . ? O23 Si08 O11 Mo4 51.9(4) 3_656 . . . ? O23 Si08 O11 Mo4 -128.1(4) . . . . ? O23 Si08 O11 Mo3 106.0(3) . . . 3_656 ? O23 Si08 O11 Mo3 -74.0(3) 3_656 . . 3_656 ? O23 Si08 O11 Mo2 -5.9(3) . . . . ? O23 Si08 O11 Mo2 174.1(3) 3_656 . . . ? O23 Si08 O11 O25 58.7(3) 3_656 . . . ? O23 Si08 O11 O25 -121.3(3) . . . . ? O23 Si08 O22 Mo1 -66.1(4) 3_656 . . . ? O23 Si08 O22 Mo1 113.9(4) . . . . ? O23 Si08 O22 Mo3 61.6(3) 3_656 . . . ? O23 Si08 O22 Mo3 -118.4(3) . . . . ? O23 Si08 O22 Mo5 -6.2(3) . . . . ? O23 Si08 O22 Mo5 173.8(3) 3_656 . . . ? O23 Si08 O22 O25 -58.9(3) 3_656 . . . ? O23 Si08 O22 O25 121.1(3) . . . . ? C9 C2 C5 C11 -50.3(7) . . . . ? O21 C21 C3 C17 -47.4(9) . . . . ? O25 Mo1 O10 Mo4 6.8(3) . . . . ? O25 Mo1 O17 Mo5 -62.5(9) . . . . ? O25 Mo1 O17 O24 -175.7(9) . . . . ? O25 Mo1 O24 Mo5 -22.2(5) . . . . ? O25 Mo1 O24 O17 4.5(9) . . . . ? O25 Mo4 O8 Mo6 7.4(3) . . . . ? O25 Mo4 O31 Mo3 -60.3(10) . . . 3_656 ? O25 Mo4 O31 O9 178.7(8) . . . . ? O25 Mo4 O9 Mo3 -23.7(4) . . . 3_656 ? O25 Mo4 O9 O31 -1.4(8) . . . . ? O25 Mo6 O12 Mo1 6.3(3) . . . . ? O25 Mo6 O3 Mo2 -71.1(8) . . . 3_656 ? O25 Mo6 O3 O27 -175.1(6) . . . . ? O25 Si08 O23 Mo6 -172.7(3) . . . 3_656 ? O25 Si08 O23 Mo6 7.3(3) 3_656 . . 3_656 ? O25 Si08 O23 Mo2 129.4(3) 3_656 . . . ? O25 Si08 O23 Mo2 -50.6(3) . . . . ? O25 Si08 O23 Mo5 63.8(3) . . . . ? O25 Si08 O23 Mo5 -116.2(3) 3_656 . . . ? O25 Si08 O11 Mo4 173.2(3) 3_656 . . . ? O25 Si08 O11 Mo4 -6.8(3) . . . . ? O25 Si08 O11 Mo3 47.3(4) 3_656 . . 3_656 ? O25 Si08 O11 Mo3 -132.7(4) . . . 3_656 ? O25 Si08 O11 Mo2 115.4(3) . . . . ? O25 Si08 O11 Mo2 -64.6(3) 3_656 . . . ? O25 Si08 O11 O25 179.997(0) 3_656 . . . ? O25 Si08 O22 Mo1 -7.2(3) . . . . ? O25 Si08 O22 Mo1 172.8(3) 3_656 . . . ? O25 Si08 O22 Mo3 -59.5(4) 3_656 . . . ? O25 Si08 O22 Mo3 120.5(4) . . . . ? O25 Si08 O22 Mo5 -127.2(4) . . . . ? O25 Si08 O22 Mo5 52.8(4) 3_656 . . . ? O25 Si08 O22 O25 180.001(1) 3_656 . . . ? O11 Mo4 O8 Mo6 37.3(4) . . . . ? O11 Mo4 O31 Mo3 -28.9(8) . . . 3_656 ? O11 Mo4 O31 O9 -150.0(9) . . . . ? O11 Mo4 O9 Mo3 2.5(3) . . . 3_656 ? O11 Mo4 O9 O31 24.8(7) . . . . ? O11 Mo3 O28 Mo2 -12.5(3) 3_656 . . 3_656 ? O11 Mo3 O28 O15 -52.8(7) 3_656 . . . ? O11 Mo3 O36 Mo1 -65.6(9) 3_656 . . . ? O11 Mo3 O36 O19 -178.7(8) 3_656 . . . ? O11 Mo3 O15 Mo2 29.2(6) 3_656 . . 3_656 ? O11 Mo3 O15 O28 117.8(8) 3_656 . . . ? O11 Mo2 O5 Mo4 -27.6(7) . . . . ? O11 Mo2 O5 O7 -133.5(10) . . . . ? O11 Mo2 O35 Mo5 74.6(7) . . . . ? O11 Mo2 O35 O34 162.0(7) . . . . ? O11 Si08 O23 Mo6 -116.0(3) . . . 3_656 ? O11 Si08 O23 Mo6 64.0(3) 3_656 . . 3_656 ? O11 Si08 O23 Mo2 6.1(3) . . . . ? O11 Si08 O23 Mo2 -173.9(3) 3_656 . . . ? O11 Si08 O23 Mo5 -59.5(3) 3_656 . . . ? O11 Si08 O23 Mo5 120.5(3) . . . . ? O11 Si08 O25 Mo1 -117.1(4) . . . . ? O11 Si08 O25 Mo1 63.0(4) 3_656 . . . ? O11 Si08 O25 Mo4 6.3(3) . . . . ? O11 Si08 O25 Mo4 -173.7(3) 3_656 . . . ? O11 Si08 O25 Mo6 -55.1(4) 3_656 . . . ? O11 Si08 O25 Mo6 124.9(4) . . . . ? O11 Si08 O25 O11 180.002(1) 3_656 . . . ? O11 Si08 O25 O22 -123.7(3) . . . . ? O11 Si08 O25 O22 56.3(3) 3_656 . . . ? O11 Si08 O22 Mo1 46.0(4) . . . . ? O11 Si08 O22 Mo1 -134.0(4) 3_656 . . . ? O11 Si08 O22 Mo3 -6.3(3) 3_656 . . . ? O11 Si08 O22 Mo3 173.7(3) . . . . ? O11 Si08 O22 Mo5 105.9(3) 3_656 . . . ? O11 Si08 O22 Mo5 -74.1(3) . . . . ? O11 Si08 O22 O25 -126.8(3) 3_656 . . . ? O11 Si08 O22 O25 53.2(3) . . . . ? O11 O25 O22 Mo1 127.0(3) . . . . ? O11 O25 O22 Mo3 -148.0(3) . . . . ? O11 O25 O22 Mo5 45.9(5) . . . . ? O11 O25 O22 Si08 -46.9(3) . . . . ? O27 Mo6 O12 Mo1 114.0(4) . . . . ? O27 Mo6 O3 Mo2 103.9(11) . . . 3_656 ? O27 Mo2 O5 Mo4 -46.1(14) 3_656 . . . ? O27 Mo2 O5 O7 -151.9(8) 3_656 . . . ? O27 Mo2 O35 Mo5 -30.5(7) 3_656 . . . ? O27 Mo2 O35 O34 56.8(7) 3_656 . . . ? O22 Mo1 O10 Mo4 34.0(3) . . . . ? O22 Mo1 O17 Mo5 -28.0(8) . . . . ? O22 Mo1 O17 O24 -141.3(10) . . . . ? O22 Mo1 O24 Mo5 6.0(3) . . . . ? O22 Mo1 O24 O17 32.7(8) . . . . ? O22 Mo3 O28 Mo2 18.5(5) . . . 3_656 ? O22 Mo3 O28 O15 -21.8(8) . . . . ? O22 Mo3 O36 Mo1 -32.6(8) . . . . ? O22 Mo3 O36 O19 -145.7(9) . . . . ? O22 Mo3 O15 Mo2 70.8(7) . . . 3_656 ? O22 Mo3 O15 O28 159.4(8) . . . . ? O22 Mo5 O17 Mo1 27.4(7) . . . . ? O22 Mo5 O17 O24 134.4(11) . . . . ? O22 Mo5 O29 Mo3 -29.1(6) . . . . ? O22 Mo5 O29 O30 -117.9(9) . . . . ? O22 Si08 O23 Mo6 130.1(3) . . . 3_656 ? O22 Si08 O23 Mo6 -49.9(3) 3_656 . . 3_656 ? O22 Si08 O23 Mo2 -107.9(3) . . . . ? O22 Si08 O23 Mo2 72.1(3) 3_656 . . . ? O22 Si08 O23 Mo5 6.5(3) . . . . ? O22 Si08 O23 Mo5 -173.5(3) 3_656 . . . ? O22 Si08 O25 Mo1 6.6(3) . . . . ? O22 Si08 O25 Mo1 -173.4(3) 3_656 . . . ? O22 Si08 O25 Mo4 130.0(4) . . . . ? O22 Si08 O25 Mo4 -50.0(4) 3_656 . . . ? O22 Si08 O25 Mo6 -111.4(4) . . . . ? O22 Si08 O25 Mo6 68.6(4) 3_656 . . . ? O22 Si08 O25 O11 123.7(3) . . . . ? O22 Si08 O25 O11 -56.3(3) 3_656 . . . ? O22 Si08 O25 O22 180.002(1) 3_656 . . . ? O22 Si08 O11 Mo4 -60.3(4) . . . . ? O22 Si08 O11 Mo4 119.7(4) 3_656 . . . ? O22 Si08 O11 Mo3 -6.2(3) 3_656 . . 3_656 ? O22 Si08 O11 Mo3 173.8(3) . . . 3_656 ? O22 Si08 O11 Mo2 -118.1(3) 3_656 . . . ? O22 Si08 O11 Mo2 61.9(3) . . . . ? O22 Si08 O11 O25 126.5(3) 3_656 . . . ? O22 Si08 O11 O25 -53.5(3) . . . . ? O22 O25 O11 Mo4 -138.9(3) . . . . ? O22 O25 O11 Mo3 140.8(4) . . . 3_656 ? O22 O25 O11 Mo2 -53.4(4) . . . . ? O22 O25 O11 Si08 46.9(2) . . . . ? C19 O13 C11 C5 -62.3(7) . . . . ? C5 C2 C9 C19 48.9(6) . . . . ? C21 O21 C25 C23 -58.7(8) . . . . ? C11 O13 C19 C9 61.3(7) . . . . ? C23 C17 C3 C21 46.6(8) . . . . ? C3 C17 C23 C25 -53.2(7) . . . . ? C25 O21 C21 C3 52.9(9) . . . . ? O9 Mo4 O8 Mo6 114.0(4) . . . . ? O9 Mo4 O31 Mo3 121.1(14) . . . 3_656 ? O9 Mo3 O28 Mo2 -82.3(4) 3_656 . . 3_656 ? O9 Mo3 O28 O15 -122.6(8) 3_656 . . . ? O9 Mo3 O36 Mo1 -44.2(14) 3_656 . . . ? O9 Mo3 O36 O19 -157.3(7) 3_656 . . . ? O9 Mo3 O15 Mo2 -32.4(7) 3_656 . . 3_656 ? O9 Mo3 O15 O28 56.2(8) 3_656 . . . ? O15 Mo3 O28 Mo2 40.3(6) . . . 3_656 ? O15 Mo3 O36 Mo1 -124.6(10) . . . . ? O15 Mo3 O36 O19 122.3(8) . . . . ? O15 Mo2 O5 Mo4 17.8(9) 3_656 . . . ? O15 Mo2 O5 O7 -88.1(9) 3_656 . . . ? O15 Mo2 O35 Mo5 44.3(10) 3_656 . . . ? O15 Mo2 O35 O34 131.6(7) 3_656 . . . ? O3 Mo6 O12 Mo1 89.5(4) . . . . ? O3 Mo2 O5 Mo4 -36.0(11) 3_656 . . . ? O3 Mo2 O5 O7 -141.9(8) 3_656 . . . ? O3 Mo2 O35 Mo5 -7.4(7) 3_656 . . . ? O3 Mo2 O35 O34 80.0(7) 3_656 . . . ? O32 Mo6 O12 Mo1 -13.0(14) . . . . ? O32 Mo6 O3 Mo2 31.8(8) . . . 3_656 ? O32 Mo6 O3 O27 -72.1(6) . . . . ? O32 Mo5 O17 Mo1 88.9(10) 3_656 . . . ? O32 Mo5 O17 O24 -164.2(8) 3_656 . . . ? O32 Mo5 O29 Mo3 -142.1(7) 3_656 . . . ? O32 Mo5 O29 O30 129.1(8) 3_656 . . . ? O7 Mo4 O8 Mo6 -5.0(13) . . . . ? O7 Mo4 O31 Mo3 40.5(10) . . . 3_656 ? O7 Mo4 O31 O9 -80.6(8) . . . . ? O7 Mo4 O9 Mo3 75.8(4) . . . 3_656 ? O7 Mo4 O9 O31 98.1(8) . . . . ? O7 Mo2 O5 Mo4 105.9(13) . . . . ? O7 Mo2 O35 Mo5 144.5(7) . . . . ? O7 Mo2 O35 O34 -128.1(7) . . . . ? O29 Mo3 O28 Mo2 -40.6(8) . . . 3_656 ? O29 Mo3 O28 O15 -81.0(10) . . . . ? O29 Mo3 O36 Mo1 14.1(10) . . . . ? O29 Mo3 O36 O19 -99.0(8) . . . . ? O29 Mo3 O15 Mo2 41.4(10) . . . 3_656 ? O29 Mo3 O15 O28 130.0(7) . . . . ? O29 Mo5 O17 Mo1 -18.3(9) . . . . ? O29 Mo5 O17 O24 88.6(10) . . . . ? O34 Mo2 O5 Mo4 -135.9(8) . . . . ? O34 Mo2 O5 O7 118.2(9) . . . . ? O34 Mo2 O35 Mo5 -87.3(10) . . . . ? O34 Mo5 O17 Mo1 139.6(9) . . . . ? O34 Mo5 O17 O24 -113.5(10) . . . . ? O34 Mo5 O29 Mo3 -59.8(12) . . . . ? O34 Mo5 O29 O30 -148.6(8) . . . . ? O24 Mo1 O10 Mo4 112.4(4) . . . . ? O24 Mo1 O17 Mo5 113.3(14) . . . . ? O24 Mo5 O17 Mo1 -106.9(14) . . . . ? O24 Mo5 O29 Mo3 31.8(7) . . . . ? O24 Mo5 O29 O30 -57.0(8) . . . . ? O19 Mo1 O10 Mo4 -18.0(12) . . . . ? O19 Mo1 O17 Mo5 39.3(9) . . . . ? O19 Mo1 O17 O24 -74.0(9) . . . . ? O19 Mo1 O24 Mo5 78.6(4) . . . . ? O19 Mo1 O24 O17 105.3(9) . . . . ? O19 Mo3 O28 Mo2 95.5(4) . . . 3_656 ? O19 Mo3 O28 O15 55.2(8) . . . . ? O19 Mo3 O36 Mo1 113.1(14) . . . . ? O19 Mo3 O15 Mo2 142.5(7) . . . 3_656 ? O19 Mo3 O15 O28 -128.9(8) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 190 27 '2.5 H2O' 2 0.007 0.114 0.510 28 0 ' ' 3 -0.007 0.882 0.490 27 0 ' ' 4 0.500 0.500 0.500 190 27 '2.5 H2O' 5 0.493 0.614 0.990 28 0 ' ' 6 0.507 0.382 0.010 27 0 ' '