#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:54:43 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294481 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571978.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_1571978 loop_ _publ_author_name 'Soldatova, Natalia S.' 'Radzhabov, Amirbek D.' 'Ivanov, Daniil M.' 'Burguera, Sergi' 'Frontera, Antonio' 'Abramov, Pavel A.' 'Postnikov, Pavel S.' 'Kukushkin, Vadim Yu' _publ_section_title ; Key-to-lock halogen bond-based tetragonal pyramidal association of iodonium cations with the lacune rims of beta-octamolybdate. ; _journal_issue 31 _journal_name_full 'Chemical science' _journal_page_first 12459 _journal_page_last 12472 _journal_paper_doi 10.1039/d4sc01695e _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C4 H10 O, 2(C16 H18 I), 2(C16 H36 N), Mo8 O26' _chemical_formula_sum 'C68 H118 I2 Mo8 N2 O27' _chemical_formula_weight 2416.96 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-02-19 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-02-21 deposited with the CCDC. 2024-06-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.520(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 15.9198(3) _cell_length_b 19.5787(4) _cell_length_c 14.9460(3) _cell_measurement_reflns_used 12603 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.8990 _cell_measurement_theta_min 2.5180 _cell_volume 4607.09(16) _computing_cell_refinement 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.6 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.837 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0197 _diffrn_reflns_av_unetI/netI 0.0276 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.837 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 24632 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.837 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 29.191 _diffrn_reflns_theta_min 2.080 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.790 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.98279 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.742 _exptl_crystal_description block _exptl_crystal_F_000 2396 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 2.522 _refine_diff_density_min -1.026 _refine_diff_density_rms 0.105 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 495 _refine_ls_number_reflns 10435 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0273 _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^)+(0.0341P)^2^+8.3975P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0741 _refine_ls_wR_factor_ref 0.0767 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9065 _reflns_number_total 10435 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01695e2.cif _cod_data_source_block Xy_DMF _cod_depositor_comments 'Adding full bibliography for 1571977--1571981.cif.' _cod_database_code 1571978 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.841 _shelx_estimated_absorpt_t_min 0.616 _olex2_refinement_description ; 1. Others Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5) O1S(0.5) 2.a Secondary CH2 refined with riding coordinates: C1S(H1SA,H1SB), C3S(H3SA,H3SB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA, H3BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C13B(H13A,H13B), C14B(H14A,H14B), C15B(H15A,H15B), C9B(H9BA,H9BB), C10B(H10A,H10B), C11B(H11A, H11B) 2.b Me refined with riding coordinates: C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C16A(H16D,H16E,H16F), C15A(H15C, H15D,H15E), C13A(H13C,H13D,H13E), C14A(H14C,H14D,H14E), C4B(H4BA,H4BB,H4BC), C8B(H8BA,H8BB,H8BC), C16B(H16A,H16B,H16C), C12B(H12A,H12B,H12C) 2.c Aromatic/amide H refined with riding coordinates: C11A(H11C), C10A(H10C), C8A(H8A), C3A(H3A), C4A(H4A), C6A(H6A) ; _shelx_res_file ; TITL akl627d_auto_a.res in P2(1)/c 1_a.res created by SHELXL-2017/1 at 23:53:49 on 09-Apr-2023 REM Old TITL akl627d_auto in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.073, Rweak 0.003, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C16B N2 O5 Mo1 I CELL 0.71073 15.9198 19.5787 14.946 90 98.52 90 ZERR 2 0.0003 0.0004 0.0003 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Mo I UNIT 136 236 4 54 16 4 L.S. 10 PLAN 20 SIZE 0.3 0.2 0.1 TEMP -123 CONF LIST 4 BOND $H MORE -1 fmap 2 acta 51 OMIT 0 180 OMIT 5 0 4 OMIT -1 2 3 OMIT 0 0 2 OMIT -1 1 1 OMIT 1 3 2 OMIT 1 2 1 OMIT 1 1 1 OMIT -1 0 2 REM REM REM WGHT 0.034100 8.397500 FVAR 0.18773 C1S 1 -0.022599 0.399537 0.097145 10.50000 0.09537 0.05588 = 0.06937 0.00550 0.00138 0.01757 AFIX 23 H1SA 2 -0.040275 0.441587 0.062628 10.50000 -1.20000 H1SB 2 -0.008159 0.412556 0.161595 10.50000 -1.20000 AFIX 0 C2S 1 -0.091885 0.354601 0.088667 10.50000 0.06841 AFIX 33 H2SA 2 -0.139860 0.376805 0.111084 10.50000 -1.50000 H2SB 2 -0.108212 0.342345 0.024887 10.50000 -1.50000 H2SC 2 -0.076016 0.313241 0.124102 10.50000 -1.50000 AFIX 0 C3S 1 0.116296 0.409358 0.079314 10.50000 0.12917 0.07715 = 0.12444 0.04473 0.03055 0.02265 AFIX 23 H3SA 2 0.107373 0.451640 0.042816 10.50000 -1.20000 H3SB 2 0.129761 0.423237 0.143534 10.50000 -1.20000 AFIX 0 C4S 1 0.181188 0.378306 0.057394 10.50000 0.12787 AFIX 33 H4SA 2 0.230730 0.408549 0.067715 10.50000 -1.50000 H4SB 2 0.192446 0.337067 0.094391 10.50000 -1.50000 H4SC 2 0.169980 0.365570 -0.006678 10.50000 -1.50000 AFIX 0 C7A 1 0.072839 0.608215 0.557592 11.00000 0.01404 0.02333 = 0.02793 -0.00715 0.00444 -0.00168 C12A 1 0.047147 0.556555 0.611564 11.00000 0.01606 0.02343 = 0.02449 -0.00572 0.00356 0.00183 C16A 1 0.106615 0.520569 0.683426 11.00000 0.02634 0.03864 = 0.03194 0.00572 0.00122 0.00229 AFIX 33 H16D 2 0.075157 0.486281 0.712868 11.00000 -1.50000 H16E 2 0.151504 0.498078 0.655937 11.00000 -1.50000 H16F 2 0.132080 0.553812 0.728475 11.00000 -1.50000 AFIX 0 C11A 1 -0.039110 0.539340 0.593558 11.00000 0.02254 0.02491 = 0.02899 -0.00132 0.00634 -0.00217 AFIX 43 H11C 2 -0.060296 0.504264 0.628041 11.00000 -1.20000 AFIX 0 C10A 1 -0.094335 0.572063 0.526858 11.00000 0.01587 0.02590 = 0.03035 -0.00418 0.00407 -0.00257 AFIX 43 H10C 2 -0.152368 0.558803 0.516582 11.00000 -1.20000 AFIX 0 C9A 1 -0.066910 0.623684 0.474774 11.00000 0.02008 0.02815 = 0.02709 -0.00411 0.00209 0.00069 C15A 1 -0.127755 0.660293 0.403111 11.00000 0.02644 0.04182 = 0.03723 0.01123 0.00087 0.00179 AFIX 33 H15C 2 -0.096775 0.694894 0.373649 11.00000 -1.50000 H15D 2 -0.153478 0.627253 0.357919 11.00000 -1.50000 H15E 2 -0.172400 0.682432 0.431372 11.00000 -1.50000 AFIX 0 C8A 1 0.018559 0.641528 0.490188 11.00000 0.01994 0.02310 = 0.02788 -0.00101 0.00608 -0.00172 AFIX 43 H8A 2 0.039625 0.676178 0.454946 11.00000 -1.20000 AFIX 0 C1A 1 0.188235 0.712122 0.677426 11.00000 0.02497 0.03021 = 0.03527 -0.01340 0.01085 -0.00648 C2A 1 0.247656 0.711574 0.755886 11.00000 0.02788 0.03850 = 0.03674 -0.01071 0.00934 -0.01362 C13A 1 0.321396 0.664468 0.771014 11.00000 0.03911 0.05279 = 0.04374 -0.00702 -0.00648 -0.00474 AFIX 33 H13C 2 0.354309 0.673295 0.830647 11.00000 -1.50000 H13D 2 0.301138 0.617140 0.768251 11.00000 -1.50000 H13E 2 0.357450 0.671853 0.724136 11.00000 -1.50000 AFIX 0 C3A 1 0.234808 0.760922 0.819841 11.00000 0.04341 0.05209 = 0.04171 -0.02119 0.01069 -0.02477 AFIX 43 H3A 2 0.271665 0.761958 0.875965 11.00000 -1.20000 AFIX 0 C4A 1 0.170090 0.808274 0.803904 11.00000 0.05095 0.04496 = 0.06340 -0.03403 0.02964 -0.02357 AFIX 43 H4A 2 0.163785 0.841070 0.849281 11.00000 -1.20000 AFIX 0 C14A 1 0.047881 0.864967 0.706638 11.00000 0.06697 0.04887 = 0.12401 -0.02911 0.02864 0.01362 AFIX 33 H14C 2 0.013784 0.858178 0.647126 11.00000 -1.50000 H14D 2 0.010898 0.863257 0.753495 11.00000 -1.50000 H14E 2 0.076025 0.909562 0.708285 11.00000 -1.50000 AFIX 0 C5A 1 0.114074 0.809322 0.723609 11.00000 0.03934 0.03746 = 0.07342 -0.02274 0.02179 -0.00506 C6A 1 0.123226 0.759641 0.659593 11.00000 0.02949 0.03496 = 0.05115 -0.01367 0.00967 -0.00140 AFIX 43 H6A 2 0.085400 0.758160 0.604139 11.00000 -1.20000 AFIX 0 C1B 1 0.360781 0.147576 0.274298 11.00000 0.02706 0.02540 = 0.02273 -0.00806 0.00280 -0.00548 AFIX 23 H1BA 2 0.304602 0.149632 0.235799 11.00000 -1.20000 H1BB 2 0.400777 0.125550 0.238420 11.00000 -1.20000 AFIX 0 C2B 1 0.353235 0.102997 0.355693 11.00000 0.05115 0.03568 = 0.02591 -0.00595 0.00373 -0.01439 AFIX 23 H2BA 2 0.410737 0.090920 0.386405 11.00000 -1.20000 H2BB 2 0.324111 0.128829 0.399068 11.00000 -1.20000 AFIX 0 C3B 1 0.304594 0.039028 0.328487 11.00000 0.04963 0.03742 = 0.03628 -0.00830 0.00879 -0.01325 AFIX 23 H3BA 2 0.333186 0.014138 0.283833 11.00000 -1.20000 H3BB 2 0.246958 0.051498 0.298545 11.00000 -1.20000 AFIX 0 C4B 1 0.296713 -0.008355 0.407886 11.00000 0.08797 0.04877 = 0.04381 -0.00512 0.01895 -0.02700 AFIX 33 H4BA 2 0.264381 -0.049126 0.385842 11.00000 -1.50000 H4BB 2 0.353494 -0.021879 0.437041 11.00000 -1.50000 H4BC 2 0.267202 0.015510 0.451764 11.00000 -1.50000 AFIX 0 C5B 1 0.475269 0.220286 0.360229 11.00000 0.02761 0.03059 = 0.02209 -0.00737 -0.00164 -0.00161 AFIX 23 H5BA 2 0.494597 0.268171 0.369466 11.00000 -1.20000 H5BB 2 0.465199 0.202326 0.419643 11.00000 -1.20000 AFIX 0 C6B 1 0.546466 0.179089 0.328917 11.00000 0.02896 0.04107 = 0.03943 -0.01114 0.00083 -0.00033 AFIX 23 H6BA 2 0.567630 0.203003 0.278321 11.00000 -1.20000 H6BB 2 0.524772 0.133776 0.307001 11.00000 -1.20000 AFIX 0 C7B 1 0.618974 0.170128 0.407618 11.00000 0.03714 0.04066 = 0.05163 -0.00793 -0.00504 0.00309 AFIX 23 H7BA 2 0.641614 0.215632 0.427487 11.00000 -1.20000 H7BB 2 0.596402 0.148691 0.459134 11.00000 -1.20000 AFIX 0 C8B 1 0.689892 0.127004 0.382818 11.00000 0.03909 0.04897 = 0.05103 0.00282 -0.00025 0.00458 AFIX 33 H8BA 2 0.734551 0.122807 0.435209 11.00000 -1.50000 H8BB 2 0.668125 0.081537 0.364345 11.00000 -1.50000 H8BC 2 0.713343 0.148486 0.332694 11.00000 -1.50000 AFIX 0 C13B 1 0.328086 0.259194 0.344218 11.00000 0.03164 0.03293 = 0.02311 -0.01131 0.01055 0.00035 AFIX 23 H13A 2 0.327070 0.238234 0.404328 11.00000 -1.20000 H13B 2 0.348618 0.306705 0.354254 11.00000 -1.20000 AFIX 0 C14B 1 0.238767 0.261102 0.294377 11.00000 0.03155 0.08165 = 0.04300 -0.02422 0.00639 0.01283 AFIX 23 H14A 2 0.238765 0.285607 0.236437 11.00000 -1.20000 H14B 2 0.219596 0.213733 0.279978 11.00000 -1.20000 AFIX 0 C15B 1 0.177304 0.294754 0.345733 11.00000 0.02698 0.05661 = 0.05471 -0.02656 0.01575 -0.00543 AFIX 23 H15A 2 0.196517 0.342175 0.359670 11.00000 -1.20000 H15B 2 0.178100 0.270505 0.403978 11.00000 -1.20000 AFIX 0 C16B 1 0.088134 0.296753 0.298273 11.00000 0.03932 0.10380 = 0.08736 -0.04936 0.01441 0.00009 AFIX 33 H16A 2 0.052010 0.319698 0.336706 11.00000 -1.50000 H16B 2 0.086108 0.321843 0.241256 11.00000 -1.50000 H16C 2 0.067655 0.250032 0.285651 11.00000 -1.50000 AFIX 0 C9B 1 0.400125 0.254077 0.206948 11.00000 0.02281 0.02851 = 0.02041 -0.00622 0.00389 0.00034 AFIX 23 H9BA 2 0.443572 0.228633 0.179424 11.00000 -1.20000 H9BB 2 0.345562 0.249099 0.166068 11.00000 -1.20000 AFIX 0 C10B 1 0.424365 0.329178 0.210152 11.00000 0.03133 0.02676 = 0.02347 -0.00797 0.00451 -0.00150 AFIX 23 H10A 2 0.380707 0.356044 0.235417 11.00000 -1.20000 H10B 2 0.479294 0.335463 0.249994 11.00000 -1.20000 AFIX 0 C11B 1 0.431661 0.354436 0.115626 11.00000 0.04240 0.02988 = 0.02300 -0.00345 0.00514 0.00332 AFIX 23 H11A 2 0.475481 0.327129 0.091280 11.00000 -1.20000 H11B 2 0.376874 0.346532 0.076165 11.00000 -1.20000 AFIX 0 C12B 1 0.454296 0.428921 0.111389 11.00000 0.06099 0.03634 = 0.02392 0.00000 0.00341 -0.00342 AFIX 33 H12A 2 0.457888 0.441574 0.048629 11.00000 -1.50000 H12B 2 0.410499 0.456548 0.133823 11.00000 -1.50000 H12C 2 0.509231 0.437119 0.148957 11.00000 -1.50000 AFIX 0 N1B 3 0.390942 0.220168 0.296494 11.00000 0.02353 0.02802 = 0.02002 -0.00997 0.00347 -0.00205 O1S 4 0.045854 0.375852 0.069401 10.50000 0.03004 0.09634 = 0.05486 0.02434 0.01334 -0.00276 O2 4 0.220992 0.553772 0.432516 11.00000 0.01751 0.02227 = 0.03066 0.00045 0.00523 0.00057 O7 4 0.229985 0.517898 0.259993 11.00000 0.02234 0.03409 = 0.02373 0.00388 -0.00495 -0.00181 O8 4 0.297751 0.432035 0.406382 11.00000 0.01444 0.01862 = 0.01667 -0.00052 -0.00019 -0.00316 O9 4 0.342985 0.330158 0.532635 11.00000 0.02218 0.01954 = 0.01931 0.00200 0.00210 -0.00469 O6 4 0.354768 0.606346 0.359040 11.00000 0.01597 0.01897 = 0.01965 0.00392 -0.00113 -0.00025 O3 4 0.293600 0.451932 0.591173 11.00000 0.01567 0.02639 = 0.02025 -0.00218 0.00384 -0.00253 O13 4 0.416070 0.518213 0.488956 11.00000 0.01390 0.01579 = 0.01416 -0.00045 0.00232 -0.00235 O10 4 0.468320 0.425486 0.608009 11.00000 0.01416 0.01572 = 0.01424 0.00138 0.00275 -0.00274 O11 4 0.593685 0.513379 0.688812 11.00000 0.01766 0.02150 = 0.01426 -0.00049 0.00149 -0.00340 O12 4 0.528929 0.606758 0.557157 11.00000 0.01585 0.01475 = 0.01547 -0.00193 0.00318 -0.00216 O4 4 0.427691 0.551979 0.680281 11.00000 0.02167 0.02316 = 0.01808 -0.00363 0.00635 -0.00255 O5 4 0.469781 0.707718 0.424392 11.00000 0.02020 0.01891 = 0.03040 0.00272 0.00557 -0.00105 O1 4 0.366122 0.658562 0.535533 11.00000 0.01803 0.02183 = 0.02752 -0.00067 0.00701 0.00060 MO2 5 0.290116 0.523812 0.362891 11.00000 0.01379 0.01844 = 0.01731 0.00178 0.00001 -0.00133 MO3 5 0.359164 0.415739 0.524052 11.00000 0.01238 0.01563 = 0.01451 0.00039 0.00239 -0.00246 MO4 5 0.497878 0.522752 0.614816 11.00000 0.01433 0.01515 = 0.01155 -0.00133 0.00286 -0.00219 MO1 5 0.432444 0.632972 0.461439 11.00000 0.01293 0.01394 = 0.01811 0.00048 0.00307 -0.00075 I1A 6 0.200956 0.638859 0.574867 11.00000 0.01471 0.02845 = 0.02995 -0.00744 0.00564 -0.00269 HKLF 4 REM akl627d_auto_a.res in P2(1)/c REM R1 = 0.0273 for 9065 Fo > 4sig(Fo) and 0.0343 for all 10435 data REM 495 parameters refined using 0 restraints END WGHT 0.0341 8.4025 REM Highest difference peak 2.522, deepest hole -1.026, 1-sigma level 0.105 Q1 1 0.2126 0.6094 0.6248 11.00000 0.05 2.52 Q2 1 0.1894 0.3577 0.0305 11.00000 0.05 1.01 Q3 1 0.0331 0.4093 0.0630 11.00000 0.05 0.94 Q4 1 0.1967 0.4034 0.0964 11.00000 0.05 0.93 Q5 1 -0.0015 0.3052 0.0291 11.00000 0.05 0.93 Q6 1 0.0377 0.3099 0.0043 11.00000 0.05 0.92 Q7 1 0.0691 0.3708 0.0904 11.00000 0.05 0.86 Q8 1 0.1150 0.4359 0.1067 11.00000 0.05 0.81 Q9 1 0.0000 0.3581 0.0623 11.00000 0.05 0.77 Q10 1 0.0460 0.4649 0.1251 11.00000 0.05 0.71 Q11 1 -0.0225 0.4087 0.1150 11.00000 0.05 0.64 Q12 1 0.6328 0.1900 0.3519 11.00000 0.05 0.62 Q13 1 -0.1146 0.3528 0.0565 11.00000 0.05 0.59 Q14 1 -0.0841 0.3403 0.1203 11.00000 0.05 0.58 Q15 1 0.0573 0.3526 0.0430 11.00000 0.05 0.56 Q16 1 -0.0859 0.3830 0.0605 11.00000 0.05 0.56 Q17 1 0.1277 0.4246 0.0497 11.00000 0.05 0.52 Q18 1 0.1642 0.2206 0.4268 11.00000 0.05 0.48 Q19 1 0.0088 0.5415 0.5944 11.00000 0.05 0.45 Q20 1 -0.1101 0.6465 0.3426 11.00000 0.05 0.42 ; _shelx_res_checksum 34831 _shelx_hkl_file ; 0 0 -2 4125.89 60.49 0 0 2 4244.21 60.54 0 0 3 0.36 1.35 0 0 -3 1.46 1.14 0 0 -3 1.35 0.72 0 0 4 1901.20 30.37 0 0 -4 1854.21 30.30 0 0 -4 1879.57 28.30 0 0 5 5.03 2.15 0 0 -5 1.61 1.34 0 0 -5 1.50 0.88 0 0 6 386.50 10.20 0 0 -6 381.79 10.06 0 0 -6 362.63 7.85 0 0 7 -1.99 2.07 0 0 -7 0.23 0.87 0 0 -7 0.50 1.46 0 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10 8.92 2.21 -4 -5 -10 6.81 2.16 4 -5 11 -1.95 2.47 4 5 11 2.32 1.95 4 -5 11 1.82 1.46 -4 -5 -11 1.08 1.58 4 -5 11 1.51 1.57 4 -5 12 38.38 5.05 4 5 12 34.53 4.06 4 -5 12 45.17 4.15 4 -5 13 336.96 14.52 4 5 13 330.53 12.94 4 -5 13 353.46 12.16 4 -5 14 81.92 7.38 4 5 14 77.47 6.65 4 5 15 30.47 4.53 4 -5 15 26.78 5.04 4 -5 16 21.35 4.46 4 5 16 32.60 5.01 4 5 17 6.67 3.11 4 5 18 63.80 7.09 -4 -6 17 3.40 3.32 -4 -6 16 181.37 11.48 -4 -6 15 186.92 11.22 -4 -6 14 8.13 2.87 -4 -6 14 12.35 1.68 -4 -6 13 99.64 7.49 -4 -6 13 106.24 4.33 4 6 -12 22.96 3.56 -4 -6 12 22.93 3.94 -4 -6 12 18.87 1.81 4 6 -11 1379.12 29.58 -4 -6 11 1353.38 30.64 -4 -6 11 1436.94 23.45 4 6 -10 -0.31 1.79 4 6 -10 1.34 1.85 -4 -6 10 4.80 2.81 4 -6 -10 -2.57 2.15 -4 -6 10 0.99 0.78 4 6 -9 143.58 7.16 4 6 -9 144.29 7.42 4 -6 -9 146.23 7.33 -4 -6 9 145.90 7.56 -4 -6 9 147.32 4.07 4 6 -8 677.68 16.99 4 -6 -8 672.53 16.90 -4 -6 8 643.92 16.58 -4 -6 8 661.78 11.33 4 6 -8 649.66 16.73 4 -6 -7 314.13 10.11 4 6 -7 297.24 9.90 -4 -6 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485.63 13.31 4 -13 3 18.52 3.63 -4 13 -3 19.40 2.67 4 -13 4 3.63 2.42 -4 13 -4 4.88 1.79 -4 13 -5 53.98 3.82 4 -13 5 45.00 4.78 -4 13 -6 130.28 5.84 4 -13 6 134.29 8.07 -4 -13 -6 137.80 3.99 4 -13 6 124.36 7.67 -4 13 -7 41.11 3.23 4 -13 7 41.82 4.77 4 -13 7 35.38 4.51 -4 -13 -7 47.55 2.63 -4 13 -8 402.85 10.69 4 -13 8 384.99 14.66 4 -13 8 410.55 15.28 -4 -13 -8 419.35 10.10 4 -13 9 175.57 10.17 4 -13 9 176.57 9.82 -4 -13 -9 187.96 6.74 4 -13 10 7.72 3.11 4 -13 10 9.90 3.71 4 -13 11 39.41 5.50 4 -13 11 39.98 5.02 4 -13 12 140.89 10.09 4 -13 12 139.79 9.38 4 -13 13 25.98 5.08 4 -13 14 39.58 5.99 -4 -14 15 20.36 4.27 -4 -14 14 21.55 4.49 -4 -14 13 195.78 11.13 -4 -14 12 159.03 9.79 -4 -14 11 688.74 20.70 -4 -14 10 369.96 13.85 -4 -14 9 217.20 10.03 4 -14 -8 171.02 8.41 -4 -14 8 178.38 8.59 4 -14 -7 3.53 1.83 -4 -14 7 0.17 1.78 -4 -14 6 50.30 4.05 -4 -14 5 200.73 7.79 4 14 -5 210.31 5.52 -4 -14 4 247.48 8.16 4 14 -4 240.96 6.98 -4 -14 3 468.02 11.29 4 14 -3 477.05 11.52 4 14 -2 30.03 3.55 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22.52 3.38 5 7 -9 437.35 13.76 5 -7 -9 428.67 13.70 -5 -7 9 415.17 13.37 -5 -7 9 430.76 8.00 5 7 -9 443.67 13.95 5 7 -8 327.69 11.03 5 -7 -8 303.63 11.02 -5 -7 8 322.49 10.91 5 7 -8 328.60 11.41 -5 -7 8 315.17 6.28 5 7 -7 1419.14 27.64 -5 -7 7 1383.04 27.28 -5 -7 7 1374.71 21.68 5 -7 -7 1434.35 28.35 5 7 -6 49.50 3.63 -5 -7 6 42.98 3.49 -5 -7 6 45.84 2.07 5 7 -5 22.51 2.45 -5 -7 5 26.53 2.67 -5 -7 5 26.57 1.73 5 7 -5 27.63 1.80 -5 -7 4 224.67 6.85 5 7 -4 201.12 6.60 5 7 -4 209.31 5.73 -5 7 4 223.60 8.47 -5 -7 3 670.22 13.17 5 7 -3 666.20 13.22 5 7 -3 650.12 13.17 -5 7 3 664.95 16.05 5 7 -2 480.90 9.79 5 7 -2 485.71 11.08 -5 7 2 522.18 13.19 -5 -7 2 504.67 9.87 5 7 -1 25.93 1.53 5 7 -1 28.96 2.48 -5 7 1 26.26 3.01 5 7 0 25.12 2.58 -5 7 0 26.72 2.87 5 -7 0 30.23 2.92 5 7 1 1697.96 30.11 5 -7 1 1618.40 29.62 -5 7 -1 1664.90 29.96 5 7 2 1.59 1.53 -5 7 -2 8.09 2.09 5 -7 2 6.29 1.76 5 7 3 746.09 11.91 5 7 3 747.33 17.44 -5 7 -3 743.58 16.36 5 -7 3 710.24 16.13 5 7 4 348.03 7.17 5 7 4 332.34 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9.47 -5 -8 14 142.94 9.61 -5 -8 13 73.74 6.67 -5 -8 12 84.30 6.71 -5 -8 11 99.83 6.99 -5 -8 10 3.25 2.33 5 8 -9 6.84 2.10 5 8 -9 5.53 1.95 -5 -8 9 6.19 2.47 5 -8 -9 6.51 2.19 5 8 -8 686.23 17.91 5 8 -8 626.35 16.67 5 -8 -8 629.37 17.11 -5 -8 8 621.95 16.44 5 8 -7 307.62 11.08 5 8 -7 306.82 10.24 -5 -8 7 299.67 10.11 5 -8 -7 317.11 10.84 5 8 -6 552.87 15.20 5 8 -6 535.14 13.57 -5 -8 6 523.68 13.37 5 8 -6 525.50 9.40 5 8 -5 245.85 9.15 -5 -8 5 225.56 7.52 5 8 -5 216.20 7.45 5 8 -5 220.78 5.51 5 8 -4 447.10 10.82 -5 -8 4 453.72 10.79 5 8 -4 446.66 9.65 -5 8 4 490.60 13.40 -5 -8 3 732.73 14.23 5 8 -3 722.45 14.28 5 8 -3 736.27 14.40 -5 8 3 750.08 17.46 5 8 -2 61.15 2.70 5 8 -2 63.97 3.44 -5 -8 2 67.32 2.81 -5 8 2 69.03 4.65 5 8 -1 111.47 3.14 5 8 -1 116.37 4.93 -5 8 1 114.87 5.78 5 8 0 370.64 10.08 -5 8 0 350.20 10.53 5 8 1 108.16 4.95 5 8 1 110.36 5.45 5 -8 1 111.85 5.36 -5 8 -1 112.63 5.53 5 8 2 544.55 12.24 5 8 2 529.70 13.76 -5 8 -2 530.63 13.21 5 -8 2 500.65 12.88 5 8 3 25.89 2.29 5 8 3 30.77 3.32 5 -8 3 21.03 2.47 -5 8 -3 25.25 2.84 5 8 4 151.41 3.80 5 8 4 149.54 5.03 -5 8 -4 152.41 6.33 5 -8 4 144.81 6.11 5 8 5 65.24 2.81 5 8 5 62.68 2.92 -5 8 -5 60.33 3.99 5 -8 5 58.41 3.93 5 8 6 224.89 6.50 -5 8 -6 222.92 7.92 5 -8 6 223.70 7.93 5 8 7 162.93 5.86 5 -8 7 154.44 8.25 5 -8 7 152.21 7.49 -5 8 -7 161.96 6.66 5 -8 7 154.33 6.60 5 8 8 226.78 7.66 5 -8 8 228.41 10.28 5 -8 8 210.42 9.03 -5 8 -8 224.18 8.08 5 -8 8 216.44 8.10 5 -8 9 8.60 2.64 5 -8 9 2.84 2.43 5 8 9 7.37 1.96 5 -8 9 7.31 1.86 5 -8 10 9.23 2.65 5 -8 10 0.10 2.67 5 8 10 2.64 1.59 5 -8 10 12.23 2.27 5 -8 11 484.33 15.35 5 -8 11 505.54 17.80 5 8 11 502.34 14.62 5 -8 11 488.78 14.00 5 -8 12 86.91 6.27 5 -8 12 76.46 7.13 5 8 12 85.66 6.05 5 -8 12 77.08 5.29 5 -8 13 120.30 7.60 5 -8 13 122.35 9.01 5 8 13 112.31 7.19 5 8 14 18.94 3.56 5 -8 14 14.64 3.88 5 -8 15 435.30 18.68 5 8 15 445.72 16.21 5 8 16 173.27 10.36 5 8 17 304.86 14.26 -5 -9 17 44.91 6.33 -5 -9 16 653.76 22.99 -5 -9 15 12.26 3.94 -5 -9 14 79.32 7.40 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2.32 1.07 -5 9 -4 3.50 1.61 5 -9 4 6.36 1.74 5 9 5 3.81 1.10 -5 9 -5 6.11 1.83 5 -9 5 4.45 1.53 5 9 6 3.20 1.08 -5 9 -6 1.66 1.47 5 -9 6 0.82 1.19 5 9 7 5.55 1.36 5 -9 7 4.21 2.50 5 -9 7 4.92 2.56 -5 9 -7 8.19 1.96 5 -9 7 7.42 1.73 5 9 8 11.56 1.93 5 -9 8 12.14 2.97 5 -9 8 8.83 2.76 -5 9 -8 16.45 2.52 5 -9 8 14.55 2.26 5 -9 9 1.48 2.07 5 -9 9 0.22 2.72 5 9 9 1.08 1.37 5 -9 9 0.90 1.34 5 -9 10 596.31 19.29 5 -9 10 605.42 17.57 5 9 10 574.70 15.18 5 -9 10 612.94 15.47 5 -9 11 42.14 4.58 5 -9 11 58.80 6.27 5 9 11 45.51 4.20 5 -9 11 49.55 4.07 5 -9 12 809.85 21.73 5 -9 12 790.41 24.32 5 9 12 794.56 20.22 5 -9 13 -1.61 2.51 5 -9 13 1.57 2.99 5 9 13 1.45 2.17 5 -9 14 75.64 7.71 5 9 14 70.63 6.03 5 -9 15 72.33 7.76 5 9 15 74.67 6.59 5 9 16 833.19 24.12 -5 -10 16 56.66 6.97 -5 -10 15 409.73 17.33 -5 -10 14 188.35 11.04 -5 -10 13 24.03 4.38 -5 -10 12 21.03 4.02 -5 -10 11 128.02 7.93 -5 -10 10 -0.01 2.27 5 10 -9 32.34 3.78 -5 -10 9 27.36 3.61 5 -10 -9 34.45 3.95 5 10 -8 368.50 12.19 5 -10 -8 364.32 12.50 -5 -10 8 380.77 12.23 5 10 -7 2.98 1.79 5 10 -7 6.38 1.83 -5 -10 7 5.43 1.99 5 -10 -7 2.02 1.81 5 10 -6 384.45 12.83 5 10 -6 355.79 10.81 -5 -10 6 363.55 10.76 5 10 -6 366.68 6.64 -5 -10 5 33.96 2.91 5 10 -5 33.20 2.94 5 10 -5 29.63 3.39 5 10 -5 33.44 1.95 -5 -10 4 13.70 1.91 5 10 -4 14.08 1.91 5 10 -4 13.53 2.61 5 10 -4 12.27 1.50 -5 10 4 12.89 2.73 -5 -10 3 342.08 8.45 5 10 -3 352.98 11.37 5 10 -3 332.97 8.40 5 10 -3 334.85 8.71 -5 10 3 336.04 11.24 -5 -10 2 228.82 5.86 5 10 -2 245.25 9.03 5 10 -2 221.13 7.15 -5 10 2 230.31 8.86 5 10 -1 25.79 2.96 5 10 -1 20.22 2.27 -5 10 1 21.13 2.99 5 10 0 591.57 14.59 5 10 0 579.59 14.28 -5 10 0 599.30 15.11 5 10 1 116.42 5.53 5 10 1 114.77 5.80 -5 10 -1 110.32 5.76 5 10 2 234.70 7.87 -5 10 -2 241.82 8.59 5 10 3 6.84 1.50 5 -10 3 10.47 1.99 -5 10 -3 12.79 2.36 5 10 4 1.68 1.10 -5 10 -4 4.69 2.05 5 -10 4 3.34 1.47 -5 10 -5 253.62 8.57 5 -10 5 241.37 8.32 5 -10 6 322.25 11.76 -5 10 -6 321.83 9.93 5 -10 6 323.34 9.89 5 -10 7 4.96 2.36 5 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5 11 -5 377.48 12.68 5 11 -5 351.68 10.17 5 11 -5 362.67 7.89 -5 -11 4 64.46 3.67 5 11 -4 63.71 4.92 5 11 -4 59.44 3.10 -5 11 4 59.61 4.84 -5 -11 3 8.54 1.43 5 11 -3 6.10 1.84 5 11 -3 9.44 1.55 -5 11 3 7.58 2.31 -5 -11 2 6.98 1.11 5 11 -2 5.48 1.83 5 11 -2 5.26 1.48 -5 11 2 6.84 2.25 5 11 -1 563.45 14.93 5 11 -1 550.90 13.47 -5 11 1 553.06 15.05 -5 -11 1 556.96 9.71 5 11 0 13.45 2.38 5 11 0 17.10 2.33 -5 11 0 15.85 2.68 5 11 1 708.50 16.49 5 11 1 699.41 17.01 -5 11 -1 690.28 16.82 5 11 2 84.65 4.70 -5 11 -2 84.29 5.00 5 11 3 94.76 4.80 -5 11 -3 103.98 5.56 5 11 4 457.86 11.38 -5 11 -4 475.02 12.72 5 -11 4 458.82 12.39 -5 11 -5 95.22 5.15 5 -11 5 99.56 5.18 5 -11 6 50.62 4.85 -5 11 -6 50.26 3.83 5 -11 6 53.43 3.83 5 -11 7 344.34 12.72 5 -11 7 327.24 12.96 -5 11 -7 344.15 10.46 5 -11 7 350.78 10.41 5 -11 8 309.44 12.29 5 -11 8 299.86 12.76 -5 11 -8 308.47 9.78 5 -11 8 311.74 9.76 5 -11 9 384.87 14.15 5 -11 9 396.48 15.29 -5 11 -9 383.60 11.09 5 -11 9 386.19 11.23 5 -11 10 21.89 3.82 5 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68.43 2.10 -5 -13 5 291.64 9.24 5 13 -5 298.06 7.22 -5 -13 4 59.98 3.65 5 13 -4 59.09 3.31 -5 13 4 64.50 5.29 -5 -13 3 1.61 1.00 5 13 -3 3.20 2.01 5 13 -3 0.58 1.11 -5 13 3 1.00 2.07 -5 -13 2 192.46 5.47 5 13 -2 212.88 9.04 5 13 -2 195.45 7.15 -5 13 2 176.00 8.45 -5 -13 1 100.46 2.99 5 13 -1 102.04 6.05 5 13 -1 103.30 5.38 -5 13 1 101.54 6.21 5 13 0 11.68 2.52 5 13 0 13.45 2.32 -5 13 0 13.37 2.69 5 13 1 342.79 11.25 -5 13 -1 378.38 11.94 5 13 2 233.68 8.72 -5 13 -2 239.84 9.15 -5 13 -3 6.30 2.02 -5 13 -4 323.91 10.60 5 -13 5 6.56 2.78 -5 13 -5 10.75 2.19 5 -13 6 46.14 5.09 5 -13 6 40.43 4.54 -5 13 -6 42.97 3.64 5 -13 7 112.35 7.78 5 -13 7 115.70 7.98 -5 13 -7 122.22 5.93 5 -13 8 1261.30 30.39 5 -13 8 1280.78 31.21 -5 13 -8 1312.66 25.43 5 -13 9 67.89 6.30 5 -13 9 55.44 6.11 -5 13 -9 63.90 4.26 5 -13 9 66.61 4.24 5 -13 10 258.47 13.05 5 -13 10 264.38 12.36 5 -13 11 56.92 6.63 5 -13 11 59.98 6.32 5 -13 12 16.53 4.75 5 -13 12 6.93 3.01 5 -13 13 76.53 7.18 5 -13 13 72.46 7.60 -5 -14 15 11.84 3.69 -5 -14 14 6.04 3.45 -5 -14 13 296.49 13.83 -5 -14 12 22.38 4.16 -5 -14 11 111.38 7.72 -5 -14 10 170.24 9.13 -5 -14 9 1.48 2.12 -5 -14 8 371.52 12.64 -5 -14 7 8.03 2.40 5 -14 -7 6.42 2.04 -5 -14 6 372.93 11.40 5 14 -6 359.26 6.70 -5 -14 5 125.57 5.87 5 14 -5 130.22 4.48 -5 -14 4 254.18 8.08 5 14 -4 265.40 7.68 -5 14 4 252.21 10.92 -5 -14 3 107.51 4.48 5 14 -3 96.53 4.76 -5 14 3 99.15 6.70 -5 -14 2 94.66 3.71 5 14 -2 102.35 6.47 5 14 -2 95.55 5.12 -5 14 2 98.99 6.46 -5 -14 1 96.44 2.96 5 14 -1 96.11 6.14 5 14 -1 96.49 5.34 -5 14 1 97.69 6.38 5 14 0 1276.60 27.59 5 14 0 1312.99 26.89 -5 14 0 1357.09 28.18 5 14 1 0.01 1.65 -5 14 -1 -0.13 1.88 5 14 2 264.66 9.76 -5 14 -2 289.49 10.37 -5 14 -3 39.89 3.79 5 -14 4 3.61 2.82 -5 14 -4 4.01 1.95 -5 14 -5 1.41 1.77 5 -14 5 1.95 2.55 -5 14 -6 23.45 2.80 5 -14 6 24.56 3.91 5 -14 6 23.83 4.07 -5 14 -7 589.72 14.78 5 -14 7 557.32 18.42 5 -14 7 578.94 18.80 -5 14 -8 67.08 4.40 5 -14 8 58.76 5.98 5 -14 8 61.65 6.11 -5 14 -9 379.54 10.85 5 -14 9 364.02 15.35 5 -14 9 364.43 14.87 5 -14 10 0.01 2.77 5 -14 10 0.67 2.83 5 -14 11 35.94 5.54 5 -14 11 33.78 5.19 5 -14 12 4.89 3.09 5 -14 12 6.51 3.50 5 -14 13 95.37 8.26 5 -14 13 100.85 9.23 -5 -15 15 89.52 8.22 -5 -15 14 12.64 3.77 -5 -15 13 -2.33 2.91 -5 -15 12 324.03 14.19 -5 -15 11 42.28 5.08 -5 -15 10 172.81 9.29 -5 -15 9 31.58 4.01 -5 -15 8 57.70 4.87 -5 -15 7 202.67 8.69 -5 -15 6 3.73 1.73 5 15 -6 3.45 0.68 -5 -15 5 588.26 14.65 5 15 -5 603.68 12.31 -5 -15 4 234.44 7.75 5 15 -4 229.19 7.36 -5 15 4 249.76 11.00 -5 -15 3 129.82 5.05 5 15 -3 128.03 5.69 -5 15 3 126.93 7.67 -5 -15 2 7.35 1.22 5 15 -2 6.99 1.78 -5 15 2 7.83 2.72 -5 -15 1 1037.24 16.63 5 15 -1 1015.43 24.28 5 15 -1 1001.33 22.05 -5 15 1 1005.85 24.17 5 15 0 290.95 10.97 -5 15 0 269.14 10.73 -5 15 -1 790.39 19.86 -5 15 -2 307.23 11.06 5 -15 3 4.68 3.06 -5 15 -3 1.04 2.01 5 -15 4 96.03 7.20 -5 15 -4 99.65 5.88 -5 15 -5 64.01 4.67 5 -15 5 52.03 5.66 -5 15 -6 102.50 5.76 5 -15 6 96.05 7.47 5 -15 6 97.16 7.33 -5 15 -7 5.84 1.90 5 -15 7 6.13 3.04 5 -15 7 9.79 3.32 -5 15 -8 117.98 5.81 5 -15 8 118.27 8.46 5 -15 8 116.91 8.49 -5 15 -9 11.53 2.16 5 -15 9 11.13 3.62 5 -15 9 7.34 3.12 5 -15 10 143.64 9.92 5 -15 10 135.06 9.33 5 -15 11 11.89 3.77 5 -15 11 20.98 4.59 5 -15 12 445.37 18.08 5 -15 12 464.30 19.25 5 -15 13 1.04 2.86 -5 -16 15 224.34 13.14 -5 -16 14 27.28 4.98 -5 -16 13 54.28 6.11 -5 -16 12 13.32 3.66 -5 -16 11 249.82 11.91 -5 -16 10 -0.39 2.15 -5 -16 9 107.26 7.11 -5 -16 8 56.33 4.92 -5 -16 7 106.69 6.30 -5 -16 6 28.17 3.20 5 16 -6 28.40 1.51 5 16 -6 34.94 1.66 -5 -16 5 19.88 2.55 5 16 -5 17.15 1.80 -5 16 5 18.89 3.74 -5 -16 4 293.48 8.90 5 16 -4 287.41 8.57 -5 16 4 272.55 11.96 -5 -16 3 55.64 3.31 5 16 -3 63.21 4.15 -5 16 3 58.83 5.58 -5 -16 2 34.03 2.28 5 16 -2 44.74 3.68 -5 16 2 26.09 3.84 -5 -16 1 304.83 6.24 5 16 -1 297.58 10.35 -5 16 1 295.56 11.78 -5 16 0 360.94 12.86 -5 16 -1 606.88 17.15 5 -16 2 9.81 3.29 -5 16 -2 9.62 2.64 5 -16 3 450.47 16.17 -5 16 -3 437.45 13.78 5 -16 4 261.09 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573.80 16.04 6 9 -6 519.58 13.66 -6 -9 6 541.11 13.76 6 9 -6 534.28 10.50 -6 9 6 531.14 15.78 6 9 -5 12.75 2.45 6 9 -5 13.08 2.04 -6 -9 5 9.85 1.89 -6 9 5 8.51 2.54 6 9 -5 11.26 1.49 6 9 -4 29.70 2.56 -6 -9 4 29.28 2.47 6 9 -4 29.87 2.35 -6 9 4 32.09 3.70 -6 -9 3 4.05 1.15 6 9 -3 0.21 0.90 6 9 -3 0.67 1.12 -6 9 3 0.73 2.06 6 9 -2 318.12 7.37 6 9 -2 335.31 9.36 -6 9 2 356.08 11.46 6 9 -1 1.16 0.57 6 9 -1 0.04 1.46 -6 9 1 0.16 1.99 6 9 0 8.15 1.77 -6 9 0 13.70 2.53 6 9 1 141.59 6.06 6 9 1 147.83 6.79 6 -9 1 135.25 6.46 -6 9 -1 142.80 6.72 6 9 2 3202.56 52.12 6 9 2 3335.68 54.91 6 -9 2 3175.31 53.57 -6 9 -2 3273.68 54.02 6 9 3 412.88 10.53 6 9 3 429.00 13.10 -6 9 -3 405.44 11.94 6 -9 3 389.61 11.60 6 9 4 2455.86 40.46 6 9 4 2694.05 46.24 -6 9 -4 2462.59 43.40 6 -9 4 2515.06 43.40 6 9 5 103.60 3.32 6 9 5 98.48 4.12 6 9 5 103.33 6.45 -6 9 -5 99.68 5.61 6 -9 5 102.38 5.52 6 9 6 49.02 2.69 6 9 6 44.48 2.48 -6 9 -6 45.39 3.91 6 -9 6 45.40 3.75 6 9 7 1.85 1.15 -6 9 -7 -0.23 1.78 6 -9 7 0.10 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630.69 14.37 7 -7 7 661.72 18.76 7 7 7 637.41 11.78 -7 7 -7 649.90 16.79 7 -7 7 657.29 17.17 7 7 8 0.89 1.37 7 -7 8 2.78 2.47 -7 7 -8 7.06 2.29 7 -7 8 4.28 1.96 7 -7 9 45.39 4.46 7 -7 9 35.34 4.72 7 7 9 33.19 3.40 7 -7 9 34.23 3.77 7 7 10 836.04 19.84 7 -7 10 845.81 21.16 7 -7 10 831.60 23.77 7 -7 10 824.72 20.96 7 7 11 79.46 5.59 7 -7 11 78.97 5.81 7 -7 11 77.52 5.82 7 -7 11 81.31 7.22 7 -7 12 57.46 6.31 7 -7 12 62.66 5.37 7 7 12 60.61 5.24 7 -7 13 140.71 7.99 7 -7 13 144.87 10.14 7 7 13 140.72 8.19 7 -7 14 11.12 2.76 7 7 14 12.31 3.17 7 -7 14 13.81 4.04 7 -7 15 184.56 12.19 7 7 15 183.54 10.26 7 7 16 6.27 3.47 -7 8 18 10.81 3.79 -7 -8 17 117.83 9.79 -7 -8 16 24.28 4.82 -7 -8 15 111.20 8.90 -7 -8 14 66.64 6.69 -7 -8 13 0.11 2.59 -7 -8 12 411.93 15.45 -7 -8 12 438.95 8.57 -7 -8 11 332.86 13.18 -7 -8 11 371.30 7.73 -7 -8 10 656.82 18.64 -7 -8 10 660.80 12.30 -7 8 10 651.39 19.43 -7 -8 9 554.15 16.10 7 8 -9 554.48 16.12 -7 -8 9 554.78 11.02 -7 8 9 573.87 17.35 7 -8 -8 19.77 3.16 -7 -8 8 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190.59 8.35 -7 9 8 171.42 9.11 7 9 -7 7.66 2.02 -7 -9 7 3.70 1.93 7 9 -7 6.57 1.07 -7 9 7 9.37 2.80 7 9 -6 127.13 6.05 7 9 -6 125.08 4.64 -7 9 6 124.11 7.44 -7 -9 6 121.38 5.93 7 9 -5 7.30 1.73 -7 -9 5 7.73 1.77 -7 9 5 7.75 2.64 7 9 -5 8.75 1.56 7 9 -4 1256.36 23.22 7 9 -4 1262.84 23.35 -7 9 4 1275.43 27.57 7 9 -3 14.23 1.67 7 9 -3 14.39 2.03 -7 9 3 19.54 3.51 7 9 -2 4293.38 64.15 7 9 -2 4325.95 68.02 -7 9 2 4438.09 71.30 7 9 -1 3.05 0.82 7 9 -1 4.57 1.48 -7 9 1 3.21 2.20 7 9 0 251.29 9.08 7 -9 0 250.12 9.40 -7 9 0 253.36 9.64 7 9 1 20.00 2.87 7 -9 1 21.15 2.84 -7 9 -1 18.52 2.96 7 9 2 2938.12 50.52 -7 9 -2 2860.56 49.74 7 -9 2 2845.68 49.47 -7 9 -3 214.68 8.74 7 9 3 221.94 9.36 7 -9 3 204.11 8.44 7 9 4 2163.77 31.87 7 9 4 2117.51 36.29 -7 9 -4 2174.12 39.64 7 9 4 2292.93 42.01 7 -9 4 2167.14 39.50 7 9 5 251.59 5.88 7 9 5 244.90 7.28 7 9 5 260.27 10.81 -7 9 -5 239.33 9.30 7 -9 5 235.75 9.18 7 9 6 250.29 6.58 7 9 6 241.45 6.71 -7 9 -6 234.73 9.29 7 -9 6 227.62 9.12 7 9 7 7.97 1.55 7 -9 7 7.26 2.86 7 9 7 8.77 1.22 -7 9 -7 4.09 2.04 7 -9 7 6.13 1.93 7 9 8 268.73 8.33 7 -9 8 262.00 11.05 7 -9 8 283.50 12.45 -7 9 -8 272.70 10.22 7 -9 8 271.69 10.32 7 9 9 34.56 3.14 7 -9 9 33.13 4.78 7 -9 9 29.48 4.22 -7 9 -9 32.77 3.69 7 -9 9 33.08 3.78 7 -9 10 700.81 19.85 7 -9 10 699.06 22.07 7 9 10 727.95 17.29 7 -9 10 714.39 18.91 7 -9 11 85.93 6.62 7 -9 11 90.89 7.85 7 9 11 89.31 5.69 7 -9 11 96.85 6.37 7 -9 12 78.38 6.37 7 -9 12 82.75 7.79 7 9 12 75.33 5.56 7 -9 13 10.68 3.60 7 -9 13 14.69 3.21 7 9 13 17.05 3.21 7 -9 14 30.57 4.35 7 9 14 29.59 4.23 7 -9 14 21.24 4.71 -7 -10 16 8.74 3.27 -7 -10 15 -1.93 3.34 -7 -10 14 244.56 12.73 -7 -10 13 5.77 2.69 -7 -10 12 326.13 13.61 -7 -10 11 362.96 13.86 -7 -10 10 50.10 5.00 7 10 -9 435.92 14.09 -7 -10 9 432.19 14.02 -7 10 9 422.61 15.42 7 10 -8 54.46 4.49 -7 -10 8 51.18 4.38 -7 10 8 54.57 5.41 7 10 -7 0.25 1.53 -7 -10 7 3.81 1.88 -7 10 7 0.77 2.26 7 10 -7 1.27 0.76 7 10 -6 382.95 11.22 -7 -10 6 386.87 11.30 -7 10 6 355.70 13.16 7 10 -6 373.77 8.92 7 10 -5 -1.37 1.74 7 10 -5 0.24 1.29 -7 -10 5 0.84 1.24 7 10 -5 1.00 1.04 -7 10 5 -0.58 2.38 7 10 -4 414.76 10.46 7 10 -4 418.70 10.71 -7 -10 4 416.12 10.49 -7 10 4 423.01 13.96 7 10 -3 2496.98 40.01 7 10 -3 2511.14 42.25 -7 10 3 2637.10 46.60 7 10 -2 250.85 6.32 7 10 -2 266.29 8.76 -7 10 2 266.17 10.44 7 10 -1 1987.76 29.93 7 10 -1 2030.84 36.29 -7 10 1 2055.23 38.26 7 10 0 140.42 6.80 -7 10 0 136.86 7.19 7 10 1 465.81 12.96 7 10 1 487.00 14.00 -7 10 -1 476.54 14.08 7 -10 1 473.45 13.77 7 10 2 17.62 2.58 7 10 2 19.84 3.12 7 -10 2 15.98 2.67 -7 10 -2 19.88 3.08 7 10 3 2854.50 47.81 7 10 3 3070.17 52.39 -7 10 -3 2929.69 50.61 7 -10 3 2867.47 50.18 7 10 4 53.49 3.52 -7 10 -4 50.45 4.35 7 10 4 54.84 4.92 7 -10 4 47.35 4.17 7 10 5 277.65 8.06 -7 10 -5 271.96 10.08 7 -10 5 281.27 10.16 7 10 6 203.38 6.28 -7 10 -6 216.28 8.90 7 -10 6 216.15 8.85 7 10 6 212.80 5.48 7 10 7 20.17 1.96 7 -10 7 22.51 4.17 -7 10 -7 21.84 3.04 7 -10 7 14.50 2.51 7 10 8 198.74 6.67 7 -10 8 198.22 9.77 7 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36.45 3.78 7 -13 8 431.11 16.03 7 -13 8 434.11 16.78 -7 13 -8 444.99 13.58 7 -13 8 408.04 13.22 -7 13 -9 46.71 4.25 7 -13 9 45.20 5.33 7 -13 9 41.65 5.70 -7 13 -10 77.80 5.39 7 -13 10 77.15 6.96 7 -13 10 67.48 7.15 7 -13 11 47.73 5.77 7 -13 11 45.25 6.06 7 -13 12 -0.93 2.85 7 -13 12 7.97 3.78 7 -13 13 2.87 2.69 7 -13 14 119.68 9.07 -7 -14 15 74.87 7.91 -7 -14 14 282.39 14.10 -7 -14 13 207.77 11.77 -7 -14 12 230.24 11.71 -7 -14 11 6.84 2.69 -7 -14 10 31.60 4.17 -7 14 10 24.33 4.48 -7 -14 9 -1.11 2.11 -7 14 9 -0.34 2.73 -7 -14 8 -0.88 2.09 -7 14 8 -1.67 3.19 -7 -14 7 352.98 11.61 -7 14 7 362.77 14.63 7 14 -7 357.90 6.84 -7 -14 6 57.65 4.19 -7 14 6 56.72 5.96 7 14 -6 59.48 3.11 -7 -14 5 1358.28 25.66 7 14 -5 1354.23 24.59 -7 14 5 1332.72 31.26 -7 -14 4 18.67 2.15 7 14 -4 19.35 2.37 -7 14 4 18.61 3.63 7 14 -3 3.79 1.65 -7 14 3 6.86 2.93 7 14 -2 181.37 7.67 -7 14 2 173.88 9.06 7 14 -1 20.03 3.15 7 14 -1 19.96 2.79 -7 14 1 27.29 3.92 7 14 0 49.76 4.49 7 14 0 60.80 4.83 -7 14 0 49.17 4.90 7 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9 30.63 5.06 -7 -16 8 -1.79 2.02 -7 16 8 0.67 3.10 -7 -16 7 194.37 8.39 -7 16 7 201.14 11.33 -7 -16 6 10.04 2.04 -7 16 6 6.57 3.11 -7 -16 5 31.89 2.99 7 16 -5 33.42 2.81 -7 16 5 34.78 4.96 7 16 -4 233.22 8.21 -7 16 4 209.64 11.00 -7 -16 4 226.36 7.14 7 16 -3 689.80 16.83 -7 16 3 681.51 20.59 7 16 -2 317.56 10.97 -7 16 2 317.23 13.11 7 16 -1 917.62 21.76 -7 16 1 905.30 23.96 7 16 0 274.81 10.77 -7 16 0 234.13 10.91 -7 16 -1 10.12 2.93 7 16 2 68.16 5.28 -7 16 -2 64.67 5.62 -7 16 -3 376.96 13.45 -7 16 -4 61.56 5.26 -7 16 -5 3.37 2.23 7 -16 5 3.89 3.53 -7 16 -6 18.40 3.30 7 -16 6 10.81 3.66 -7 16 -7 0.69 1.77 7 -16 7 1.83 2.86 7 -16 7 7.56 3.46 -7 16 -8 -2.96 2.37 7 -16 8 -0.12 2.82 7 -16 8 0.89 2.97 7 -16 9 40.41 5.87 7 -16 9 35.13 5.48 7 -16 10 2.50 3.11 7 -16 10 1.53 3.04 7 -16 11 6.21 2.97 7 -16 11 9.91 3.93 7 -16 12 58.23 6.85 -7 -17 14 22.35 4.82 -7 -17 13 23.33 4.33 -7 -17 12 14.88 4.05 -7 -17 11 202.02 10.67 -7 17 11 222.84 13.30 -7 -17 10 3.81 2.50 -7 17 10 4.28 3.40 -7 -17 9 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1.83 8 5 11 3.72 2.23 8 -5 12 55.00 6.21 8 -5 12 54.98 4.78 8 5 12 45.48 4.94 8 -5 13 472.02 14.49 8 5 13 453.22 16.01 8 -5 13 472.66 18.49 8 5 14 16.14 3.64 8 -5 14 16.22 4.45 8 5 15 56.62 6.10 8 -5 15 65.83 7.29 8 5 16 76.74 7.24 8 5 17 125.65 9.72 -8 6 19 360.84 16.77 -8 6 18 176.83 11.33 -8 -6 17 255.79 14.26 -8 6 17 227.97 12.75 -8 -6 16 -3.46 3.34 -8 6 16 -0.16 3.20 -8 -6 15 78.24 7.45 -8 6 15 90.08 7.57 -8 -6 14 -0.20 3.10 -8 6 14 -2.25 2.84 -8 -6 14 3.85 1.43 -8 -6 13 196.24 7.08 -8 6 13 187.86 10.21 -8 -6 13 192.67 10.74 -8 -6 12 182.65 6.75 -8 6 12 195.54 10.16 -8 -6 12 175.93 9.69 -8 -6 11 1.49 2.24 -8 -6 11 1.55 1.14 -8 6 11 -1.55 2.46 -8 -6 10 439.44 11.08 -8 6 10 425.03 14.79 -8 -6 10 417.50 14.34 8 6 -9 210.08 9.22 -8 -6 9 196.13 6.83 -8 6 9 202.44 9.63 -8 -6 9 197.32 9.07 8 6 -8 53.64 4.55 -8 -6 8 48.56 3.35 8 -6 -8 58.29 5.06 -8 6 8 42.10 4.60 -8 -6 8 52.96 4.59 8 6 -7 1481.80 29.48 -8 -6 7 1482.75 26.91 8 6 -7 1494.53 26.73 -8 6 7 1508.33 31.50 8 -6 -7 1565.92 31.66 8 6 -6 57.66 4.19 -8 -6 6 50.71 3.46 -8 6 6 53.91 4.78 8 6 -6 52.49 3.44 8 6 -5 82.77 4.67 -8 -6 5 78.05 4.33 -8 6 5 86.49 5.84 8 6 -5 83.43 4.38 8 6 -4 190.45 6.73 -8 -6 4 179.01 6.80 -8 6 4 180.23 8.31 8 6 -4 174.81 6.82 8 6 -3 1289.57 23.19 8 6 -3 1240.10 24.54 -8 -6 3 1262.33 24.43 8 -6 -3 1280.92 26.75 -8 6 3 1282.70 26.91 8 6 -2 1125.28 20.75 -8 -6 2 1142.24 23.06 8 6 -2 1168.72 23.46 8 -6 -2 1190.12 24.94 -8 6 2 1175.31 25.10 -8 -6 1 41.36 3.77 8 6 -1 31.00 3.23 8 -6 -1 23.79 3.16 8 6 -1 23.86 1.95 -8 6 1 23.52 3.18 8 6 0 398.45 11.98 -8 -6 0 379.10 11.52 -8 6 0 402.29 12.45 8 -6 0 386.55 12.15 8 6 1 482.78 13.72 -8 6 -1 461.40 13.61 8 -6 1 454.89 13.53 8 6 2 40.77 3.95 -8 6 -2 35.33 3.71 8 -6 2 32.36 3.57 8 6 3 5.60 2.15 -8 6 -3 -1.38 2.15 8 -6 3 2.63 1.77 8 6 4 442.04 10.41 -8 6 -4 443.57 13.59 8 6 4 497.28 14.98 8 -6 4 467.64 13.94 8 6 5 249.73 7.51 -8 6 -5 249.25 9.83 8 6 5 263.13 10.77 8 -6 5 248.66 9.85 8 6 6 282.30 8.51 -8 6 -6 259.04 10.27 8 -6 6 288.45 10.82 8 6 7 459.38 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1620.67 36.56 -8 -8 11 1631.88 35.60 -8 -8 10 637.24 13.02 -8 8 10 631.38 19.40 -8 -8 10 635.91 18.37 8 8 -9 934.36 22.04 -8 -8 9 850.08 16.59 -8 8 9 829.82 22.78 -8 -8 9 846.72 21.31 8 8 -8 267.58 10.09 -8 -8 8 249.75 7.31 -8 8 8 242.48 10.82 -8 -8 8 243.84 9.72 8 8 -7 219.21 8.67 -8 -8 7 219.69 6.88 -8 -8 7 221.75 8.69 -8 8 7 219.92 10.04 8 8 -7 213.14 6.71 8 8 -6 49.82 3.85 -8 -8 6 50.00 3.24 8 8 -6 39.84 2.89 -8 8 6 44.42 4.84 8 8 -5 43.35 3.39 -8 -8 5 35.89 2.93 8 8 -5 32.96 2.78 -8 8 5 39.55 4.31 8 8 -4 767.26 16.23 -8 -8 4 762.38 16.57 8 8 -4 766.30 16.77 -8 8 4 808.89 20.30 8 8 -3 1394.15 24.60 -8 -8 3 1397.90 26.40 8 8 -3 1398.09 26.68 -8 8 3 1443.35 29.86 8 8 -2 1871.08 30.55 8 8 -2 1880.76 34.18 -8 8 2 1903.92 36.52 8 8 -1 443.42 9.24 8 8 -1 452.90 12.79 8 -8 -1 456.29 13.75 -8 8 1 440.87 13.68 8 8 0 562.32 10.40 8 8 0 574.75 15.19 8 -8 0 568.35 15.69 -8 8 0 557.13 15.80 8 8 1 51.57 2.08 8 8 1 51.24 4.36 -8 8 -1 53.06 4.56 8 -8 1 50.84 4.30 8 8 2 425.40 7.96 8 8 2 431.35 13.57 -8 8 -2 420.81 13.24 8 -8 2 435.59 13.32 8 8 3 1.76 0.75 8 8 3 -0.98 1.67 -8 8 -3 1.92 2.07 8 -8 3 1.25 1.80 8 8 4 16.84 1.51 8 8 4 16.96 3.05 -8 8 -4 16.50 2.99 8 -8 4 21.15 3.18 8 8 5 272.62 7.08 -8 8 -5 273.07 10.42 8 -8 5 273.36 10.45 8 8 6 20.84 2.18 -8 8 -6 20.27 3.02 8 -8 6 20.95 3.04 8 8 7 772.99 16.21 8 8 7 765.76 14.55 -8 8 -7 774.20 19.68 8 -8 7 766.26 19.75 8 8 8 42.06 3.37 8 -8 8 37.92 5.16 8 8 8 38.25 1.85 -8 8 -8 35.79 4.11 8 -8 8 32.61 3.87 8 8 9 668.47 16.01 8 -8 9 654.15 18.57 8 -8 9 636.35 20.38 -8 8 -9 629.33 17.86 8 -8 9 629.87 18.08 8 -8 10 27.35 3.92 8 -8 10 25.15 4.56 8 8 10 27.97 3.28 8 -8 10 27.63 3.86 8 -8 11 97.85 6.82 8 -8 11 101.82 8.32 8 8 11 97.31 6.00 8 -8 12 7.74 3.42 8 -8 12 8.28 2.76 8 8 12 12.31 2.87 8 -8 13 25.40 4.01 8 -8 13 33.12 5.50 8 8 13 28.61 3.83 8 -8 14 13.38 4.13 8 -8 14 25.99 4.08 8 8 14 17.79 3.46 -8 9 17 7.73 3.54 -8 -9 16 210.63 12.63 -8 9 16 223.57 12.83 -8 -9 15 4.80 3.29 -8 9 15 6.08 3.84 -8 -9 14 162.67 10.38 -8 9 14 172.61 10.83 -8 -9 13 1.56 2.92 -8 9 13 4.27 2.99 -8 -9 12 914.75 24.71 -8 9 12 894.85 25.35 -8 -9 11 56.52 5.68 -8 -9 11 54.98 2.32 -8 9 11 59.10 6.06 -8 -9 10 3113.75 46.31 -8 9 10 2966.44 57.14 -8 -9 10 2950.36 54.97 -8 -9 9 36.56 4.23 8 9 -9 39.42 4.08 -8 -9 9 31.89 2.15 -8 9 9 37.78 5.07 8 9 -8 158.17 7.74 -8 -9 8 150.97 5.22 -8 9 8 162.22 8.99 -8 -9 8 151.37 7.59 8 9 -7 13.76 2.36 -8 -9 7 8.38 2.11 -8 -9 7 6.86 1.41 8 9 -7 9.82 1.45 -8 9 7 9.49 3.04 8 9 -6 246.17 8.71 -8 -9 6 240.56 7.33 8 9 -6 237.31 7.40 -8 9 6 237.58 10.63 8 9 -5 18.05 2.44 -8 9 5 19.82 3.47 8 9 -5 13.48 1.96 8 9 -4 427.47 10.91 8 9 -4 448.44 11.70 -8 9 4 451.18 14.52 8 9 -3 75.36 3.65 8 9 -3 68.48 4.31 -8 9 3 73.22 5.66 8 9 -2 1367.99 23.23 8 9 -2 1385.70 27.08 -8 9 2 1417.48 29.53 8 9 -1 18.44 1.47 8 9 -1 20.09 2.77 -8 9 1 19.11 3.34 8 9 0 183.06 4.16 8 9 0 194.58 8.28 8 -9 0 188.85 8.49 -8 9 0 197.63 8.85 8 9 1 5.21 1.98 8 -9 1 5.82 2.18 -8 9 -1 2.29 2.16 8 9 2 51.85 4.57 -8 9 -2 42.20 4.28 8 -9 2 51.17 4.42 8 9 3 12.63 2.64 -8 9 -3 8.53 2.47 8 -9 3 7.10 2.08 8 9 4 16.83 1.20 8 9 4 17.30 3.10 -8 9 -4 14.68 2.82 8 -9 4 28.33 3.35 8 9 5 282.85 6.59 -8 9 -5 285.65 10.76 8 -9 5 262.02 10.32 8 9 6 166.88 5.36 8 9 6 169.55 5.84 -8 9 -6 179.58 8.42 8 -9 6 169.67 8.25 8 9 7 0.72 1.14 8 9 7 -0.36 0.92 -8 9 -7 -1.81 2.20 8 -9 7 0.91 1.66 8 9 8 1232.32 23.50 8 -9 8 1275.04 30.86 -8 9 -8 1245.32 27.46 8 -9 8 1253.54 27.74 8 9 9 68.52 4.39 8 -9 9 71.24 6.80 8 -9 9 71.76 5.95 -8 9 -9 71.91 5.53 8 -9 9 74.94 5.71 8 -9 10 583.70 20.30 8 -9 10 599.25 18.21 8 9 10 603.87 15.44 8 -9 10 586.62 17.51 8 -9 11 26.95 4.02 8 -9 11 28.18 4.63 8 9 11 30.24 3.47 8 -9 12 94.40 8.31 8 -9 12 94.39 7.04 8 9 12 94.00 6.09 8 -9 13 -0.25 2.20 8 -9 13 -1.36 3.03 8 9 13 -1.06 1.93 8 -9 14 12.06 4.66 8 -9 14 12.26 3.38 -8 -10 16 -4.50 3.56 -8 10 16 -0.43 2.85 -8 -10 15 347.32 15.92 -8 10 15 372.17 16.78 -8 -10 14 22.57 4.54 -8 10 14 23.14 4.66 -8 -10 13 10.29 3.19 -8 10 13 5.72 3.38 -8 -10 12 127.10 8.38 -8 10 12 124.06 8.94 -8 -10 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2.21 8 -10 5 6.41 1.89 8 10 6 48.11 2.40 8 10 6 42.46 2.90 -8 10 -6 41.40 4.30 8 -10 6 43.55 4.33 8 10 7 230.52 6.61 8 10 7 222.77 6.33 -8 10 -7 232.03 9.78 8 -10 7 223.06 9.63 8 10 8 0.56 1.17 8 -10 8 -1.33 2.84 -8 10 -8 2.42 2.23 8 -10 8 -1.24 1.91 8 10 9 642.34 14.73 8 -10 9 599.77 18.70 8 -10 9 621.02 21.39 -8 10 -9 628.49 17.59 8 -10 9 613.40 17.60 8 -10 10 25.98 4.08 8 -10 10 22.95 4.58 8 10 10 24.87 2.92 8 -10 11 252.56 11.77 8 -10 11 246.55 13.10 8 10 11 260.40 9.57 8 -10 12 46.89 5.43 8 -10 12 61.59 7.03 8 10 12 56.35 4.71 8 -10 13 17.83 3.76 8 -10 13 22.92 4.91 8 -10 14 6.28 3.20 -8 -11 16 41.16 6.10 -8 11 16 35.76 5.89 -8 -11 15 48.39 6.18 -8 11 15 57.30 6.81 -8 -11 14 339.69 15.25 -8 11 14 373.39 16.68 -8 -11 13 112.43 8.43 -8 11 13 123.57 9.25 -8 -11 12 155.07 9.28 -8 11 12 165.08 10.53 -8 -11 11 333.13 13.38 -8 11 11 340.50 14.85 -8 -11 10 472.40 15.59 -8 11 10 495.55 17.81 8 11 -9 389.55 13.46 -8 -11 9 399.89 13.51 -8 11 9 394.90 15.42 8 11 -8 5.23 2.08 -8 -11 8 6.17 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5 3 408.59 14.08 -10 5 -3 369.44 13.14 10 -5 3 389.08 13.50 -10 5 -4 294.02 11.75 10 -5 4 316.94 12.10 10 5 5 5.80 1.85 -10 5 -5 5.06 2.67 10 -5 5 6.96 2.70 -10 5 -6 37.20 4.44 10 5 6 38.08 3.52 -10 5 -7 183.31 9.46 10 5 7 189.92 7.93 -10 5 -8 -1.47 2.56 10 -5 8 -1.34 2.32 10 5 8 -0.13 1.93 10 -5 9 6.71 2.89 10 5 9 12.07 2.70 10 -5 10 540.37 19.13 10 5 10 531.44 16.10 10 -5 11 258.08 13.22 10 -5 11 292.42 11.39 10 5 11 285.87 11.66 10 -5 12 724.21 23.72 10 -5 12 739.55 19.62 10 5 12 688.12 20.34 10 5 13 215.00 10.93 10 -5 13 245.13 13.41 10 -5 14 0.17 3.14 10 5 14 1.52 2.49 10 5 15 24.08 4.47 -10 6 18 7.63 3.62 -10 6 17 219.72 12.80 -10 6 16 151.52 10.41 -10 6 15 317.09 14.76 -10 6 14 32.40 5.27 -10 -6 13 2.35 1.60 -10 6 13 2.68 2.97 -10 -6 12 0.82 1.34 -10 6 12 -0.44 2.76 -10 -6 11 15.91 2.31 -10 6 11 13.02 3.45 -10 -6 10 94.62 5.29 -10 6 10 86.95 6.91 -10 -6 9 24.35 2.84 -10 6 9 23.90 4.02 10 6 -8 177.09 8.48 -10 -6 8 176.42 7.36 -10 6 8 180.24 9.43 10 6 -8 175.12 7.12 10 6 -7 13.48 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3.65 10 6 6 18.76 2.60 10 6 7 140.34 6.57 -10 6 -7 133.60 7.97 10 6 8 75.74 5.07 -10 6 -8 81.25 6.43 10 -6 8 80.47 6.88 10 6 9 4.56 2.04 -10 6 -9 5.22 2.21 10 -6 9 3.02 2.72 10 -6 10 9.82 3.44 10 6 10 10.25 2.62 10 -6 11 706.32 19.62 10 -6 11 673.35 22.71 10 6 11 701.73 19.30 10 -6 12 38.91 5.77 10 -6 12 38.44 4.46 10 6 12 38.52 4.39 10 -6 13 220.82 10.25 10 -6 13 199.42 12.34 10 6 13 203.20 10.40 10 -6 14 -2.69 2.99 10 6 14 5.39 3.00 -10 7 18 39.55 6.14 -10 7 17 67.91 7.43 -10 7 16 306.23 15.02 -10 7 15 401.91 17.11 -10 7 14 168.29 10.72 -10 7 13 51.87 6.07 -10 -7 12 16.81 2.30 -10 7 12 17.50 4.12 -10 -7 11 8.22 1.90 -10 7 11 1.32 2.72 -10 -7 10 49.67 3.73 -10 7 10 46.74 5.33 -10 -7 9 13.43 2.20 -10 7 9 22.90 4.01 10 7 -8 150.09 7.69 -10 -7 8 140.75 6.36 -10 7 8 120.53 8.14 10 7 -8 144.06 6.29 10 7 -7 195.96 8.51 -10 -7 7 196.43 7.71 -10 7 7 188.61 9.74 10 7 -7 193.59 7.56 10 7 -6 2.68 1.59 -10 -7 6 8.40 2.04 -10 7 6 6.29 3.05 10 7 -6 0.62 1.37 10 7 -5 606.12 15.01 -10 -7 5 590.67 15.21 10 7 -5 592.23 15.30 -10 7 5 584.69 17.72 10 7 -4 156.25 6.45 -10 -7 4 151.77 7.03 10 7 -4 148.72 7.09 -10 7 4 143.69 8.20 10 7 -3 56.89 3.60 10 7 -3 71.37 4.96 -10 -7 3 59.10 4.57 -10 7 3 59.19 5.28 10 -7 -3 51.58 4.73 10 7 -2 35.93 2.77 10 7 -2 38.23 3.84 -10 -7 2 34.64 3.70 10 -7 -2 37.13 3.98 -10 7 2 46.74 4.84 10 7 -1 967.14 22.46 -10 -7 1 912.02 21.64 10 7 -1 941.04 18.23 -10 7 1 954.49 23.41 10 -7 -1 959.69 23.24 10 7 0 540.42 15.68 -10 7 0 490.90 15.75 -10 -7 0 489.41 14.77 10 -7 0 513.76 15.83 -10 7 -1 862.08 22.10 10 7 1 923.50 22.36 10 -7 1 837.89 21.83 -10 7 -2 348.92 12.96 10 7 2 394.87 13.70 10 -7 2 381.90 13.34 -10 7 -3 14.88 3.12 10 -7 3 16.89 3.16 10 7 4 3.07 1.30 -10 7 -4 1.64 2.18 10 -7 4 1.23 1.81 -10 7 -5 3.34 2.45 10 7 5 3.63 1.42 10 7 6 88.85 4.69 -10 7 -6 81.18 6.32 10 7 7 21.12 2.72 -10 7 -7 18.89 3.49 10 7 8 381.20 11.55 -10 7 -8 364.16 13.94 10 -7 8 398.75 15.53 10 7 9 49.89 4.30 -10 7 -9 54.62 5.43 10 -7 9 49.92 5.93 10 -7 10 3.87 3.41 10 7 10 3.07 1.83 10 -7 11 21.20 3.89 10 -7 11 21.65 4.63 10 7 11 27.13 3.68 10 -7 12 276.55 14.27 10 -7 12 269.64 11.72 10 7 12 252.28 10.93 10 -7 13 30.84 5.40 10 -7 13 28.43 4.11 10 7 13 33.86 4.49 -10 8 17 77.56 7.93 -10 8 16 159.60 11.03 -10 8 15 187.33 11.84 -10 8 14 69.45 7.32 -10 8 13 26.83 4.74 -10 -8 12 1.70 1.12 -10 8 12 -1.84 2.98 -10 -8 11 105.67 5.09 -10 8 11 103.46 7.89 -10 -8 10 12.37 2.05 -10 8 10 6.76 2.77 -10 -8 9 280.78 9.02 -10 8 9 280.47 12.66 10 8 -8 36.55 3.93 -10 -8 8 37.51 3.26 10 8 -8 37.33 3.17 -10 8 8 30.87 4.48 10 8 -7 35.50 3.68 -10 -8 7 36.92 3.28 10 8 -7 35.78 3.20 -10 8 7 28.97 4.36 10 8 -6 696.50 17.11 -10 -8 6 690.15 16.46 10 8 -6 687.12 16.54 -10 8 6 715.07 20.36 10 8 -5 77.53 4.72 -10 -8 5 76.69 4.87 -10 8 5 81.24 6.50 10 8 -5 83.37 5.09 10 8 -4 230.06 7.88 -10 -8 4 217.54 8.62 10 8 -4 233.80 8.94 -10 8 4 238.91 10.81 10 8 -3 21.60 2.19 -10 -8 3 19.29 2.85 10 8 -3 28.57 3.30 -10 8 3 25.92 3.99 10 8 -2 54.34 3.22 -10 -8 2 50.66 4.34 10 8 -2 60.87 4.79 10 -8 -2 54.30 4.97 -10 8 2 45.57 4.94 10 8 -1 133.15 4.92 10 8 -1 135.05 7.26 10 -8 -1 141.60 7.85 -10 8 1 137.75 7.97 -10 8 0 646.41 18.55 10 8 0 698.77 18.44 10 8 0 650.84 13.06 10 -8 0 624.13 18.22 10 8 1 1.83 1.96 -10 8 -1 0.51 2.27 10 -8 1 1.98 1.81 10 8 2 95.18 6.53 -10 8 -2 68.80 5.73 10 -8 2 81.79 6.06 10 8 3 51.63 2.81 -10 8 -3 50.01 5.05 10 -8 3 49.17 4.84 10 8 4 89.62 3.93 -10 8 -4 102.52 6.94 10 -8 4 92.32 6.48 10 8 5 175.25 6.02 -10 8 -5 175.18 9.08 10 8 6 72.70 3.96 -10 8 -6 72.86 5.96 10 8 7 548.78 13.33 -10 8 -7 525.59 17.02 10 8 8 110.58 5.59 -10 8 -8 101.05 7.14 10 -8 8 111.82 8.38 10 8 9 681.48 16.74 -10 8 -9 661.02 19.86 10 -8 9 675.51 21.91 10 -8 10 79.89 7.68 10 -8 10 99.55 7.13 10 8 10 89.42 5.72 10 -8 11 3.21 2.55 10 -8 11 0.91 2.95 10 8 11 0.14 1.92 10 -8 12 37.01 4.88 10 -8 12 37.90 5.75 10 -8 13 3.08 3.22 10 -8 13 -2.10 2.69 -10 9 16 149.99 10.94 -10 9 15 7.09 3.50 -10 -9 15 0.79 3.20 -10 9 14 20.82 4.68 -10 9 13 72.81 7.30 -10 9 12 13.46 3.84 -10 -9 11 11.00 1.71 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62.96 5.71 10 9 7 124.82 5.25 -10 9 -7 124.16 7.85 10 9 8 1043.40 20.79 -10 9 -8 1003.58 25.52 10 -9 8 984.47 27.59 10 9 9 49.85 3.85 -10 9 -9 43.17 4.87 10 -9 9 49.96 6.10 10 9 10 453.46 13.16 10 -9 10 468.43 16.42 10 -9 10 451.22 18.30 -10 9 -10 447.52 15.93 10 -9 11 7.84 2.98 10 -9 11 13.16 3.96 10 -9 12 -0.55 2.32 10 -9 12 3.76 3.16 10 -9 13 2.74 3.09 -10 -10 16 -0.44 2.84 -10 10 16 4.05 3.21 -10 10 15 53.51 6.89 -10 -10 15 45.09 6.25 -10 -10 14 175.76 11.00 -10 10 14 189.76 11.94 -10 10 13 11.71 3.98 -10 -10 13 11.09 3.32 -10 10 12 312.05 14.77 -10 10 11 -1.82 3.42 -10 -10 10 0.63 1.02 -10 10 10 -0.21 2.91 -10 -10 9 162.04 6.11 -10 10 9 186.24 10.58 10 10 -8 101.13 6.29 -10 -10 8 93.48 4.79 10 10 -8 93.11 4.65 -10 10 8 87.62 7.32 10 10 -7 4.15 1.90 -10 -10 7 10.58 2.03 10 10 -7 6.72 1.58 -10 10 7 12.83 3.85 10 10 -6 215.36 8.38 -10 10 6 198.44 10.52 10 10 -6 210.90 7.96 10 10 -5 2.43 1.41 -10 10 5 1.89 2.65 10 10 -5 1.17 1.40 10 10 -4 30.09 2.75 -10 10 4 23.64 3.86 10 10 -4 31.97 3.25 10 10 -3 14.82 1.84 10 10 -3 11.33 2.30 -10 10 3 19.59 3.91 10 10 -2 59.43 3.13 10 10 -2 62.04 4.91 -10 10 2 60.61 5.56 10 10 -1 48.51 2.48 10 10 -1 50.73 4.60 -10 10 1 43.96 5.01 10 10 0 203.39 4.90 10 10 0 210.56 9.48 -10 10 0 216.78 10.31 10 10 1 12.57 0.88 10 10 1 13.03 0.88 10 10 1 12.31 2.84 -10 10 -1 14.44 3.38 -10 10 -2 330.35 12.80 -10 10 -3 801.12 21.74 10 10 4 40.33 1.64 -10 10 -4 37.43 4.71 10 10 5 177.81 4.64 -10 10 -5 162.54 8.92 10 10 6 35.30 2.30 -10 10 -6 40.10 4.67 10 10 6 32.78 3.05 10 10 7 521.78 11.44 -10 10 -7 496.22 16.59 10 10 7 497.56 12.04 10 10 8 30.63 2.73 -10 10 -8 24.16 4.05 10 -10 8 27.23 4.86 10 10 9 650.40 15.25 10 -10 9 696.80 22.75 -10 10 -9 652.52 19.71 10 -10 10 4.06 2.50 10 -10 10 5.91 3.06 -10 10 -10 7.23 2.67 10 -10 11 3.52 2.97 10 -10 11 7.02 3.76 10 -10 12 20.16 4.17 10 -10 12 15.45 4.25 10 -10 13 13.34 3.57 -10 -11 16 158.68 11.14 -10 -11 15 88.22 8.19 -10 11 15 97.40 9.14 -10 -11 14 14.79 3.99 -10 11 14 25.08 5.07 -10 -11 13 285.31 13.57 -10 11 13 311.88 15.28 -10 -11 12 85.15 6.98 -10 11 12 90.49 8.29 -10 11 11 52.07 6.35 -10 11 10 0.41 3.09 -10 11 9 14.30 3.58 10 11 -8 86.46 5.83 10 11 -8 86.53 4.40 -10 11 8 83.77 7.36 10 11 -7 270.40 10.13 10 11 -7 283.93 8.96 -10 11 7 273.10 12.86 10 11 -6 0.32 1.63 10 11 -6 1.84 1.22 -10 11 6 -4.18 2.89 10 11 -5 242.78 8.39 -10 11 5 233.02 11.35 10 11 -5 226.58 8.69 10 11 -4 289.65 8.70 10 11 -4 293.54 10.30 -10 11 4 290.70 12.70 10 11 -3 4.66 1.26 10 11 -3 -0.46 2.01 -10 11 3 1.58 2.50 10 11 -2 1.86 0.97 10 11 -2 0.58 1.48 -10 11 2 3.13 2.68 10 11 -1 278.30 6.08 10 11 -1 284.23 11.07 -10 11 1 274.08 11.99 10 11 0 51.86 4.82 -10 11 0 47.20 5.16 -10 11 -1 570.74 17.81 -10 11 -2 14.53 3.20 -10 11 -3 291.35 12.16 10 11 4 34.96 3.48 -10 11 -4 32.06 4.27 10 11 5 2.72 1.53 -10 11 -5 7.33 2.65 10 11 6 39.99 3.34 -10 11 -6 44.11 4.85 10 11 6 40.44 1.69 -10 11 -7 7.78 2.88 10 -11 8 340.87 15.27 -10 11 -8 320.06 12.97 10 -11 9 8.12 3.56 -10 11 -9 8.28 3.10 10 -11 10 2.21 2.98 10 -11 10 4.88 3.64 -10 11 -10 4.32 2.69 10 -11 11 21.98 4.27 10 -11 11 24.98 4.90 10 -11 12 103.16 8.19 10 -11 13 43.44 5.53 -10 -12 15 175.44 11.38 -10 -12 14 28.44 5.28 -10 12 14 29.81 5.62 -10 -12 13 -1.97 3.19 -10 12 13 -2.16 3.76 -10 -12 12 39.39 5.18 -10 12 12 31.31 5.56 -10 -12 11 166.11 9.35 -10 12 11 169.87 11.02 -10 12 10 17.18 4.22 -10 12 9 0.32 2.95 10 12 -8 -1.38 1.99 -10 12 8 -4.60 3.40 10 12 -8 -0.60 1.31 10 12 -7 32.51 3.56 10 12 -7 30.62 2.80 -10 12 7 29.53 4.64 10 12 -6 14.17 2.36 10 12 -6 18.72 2.47 -10 12 6 13.04 3.45 10 12 -5 346.94 10.22 -10 12 5 344.97 14.25 10 12 -5 347.15 10.97 10 12 -4 59.62 3.58 10 12 -4 52.20 4.19 -10 12 4 61.04 6.01 10 12 -3 179.12 5.76 10 12 -3 168.77 7.97 -10 12 3 175.27 9.80 10 12 -2 188.87 5.09 10 12 -2 184.14 8.59 -10 12 2 184.93 9.96 10 12 -1 113.19 6.95 -10 12 1 116.36 7.84 10 12 0 370.17 13.30 -10 12 0 344.47 13.77 -10 12 -1 201.11 10.19 10 12 2 56.81 4.68 -10 12 -2 60.49 5.60 -10 12 -3 34.98 4.56 10 12 3 37.71 3.81 -10 12 -4 17.00 3.88 10 12 4 18.10 2.74 -10 12 -5 28.37 4.00 10 12 5 31.26 3.13 -10 12 -6 40.52 4.71 -10 12 -7 165.15 9.23 -10 12 -8 16.55 3.31 10 -12 8 14.95 4.31 -10 12 -9 6.10 2.70 10 -12 9 10.57 4.09 10 -12 9 4.36 3.16 -10 12 -10 7.59 2.84 10 -12 10 -0.73 2.68 10 -12 10 5.79 3.54 10 -12 11 489.31 18.45 10 -12 11 524.25 21.02 10 -12 12 7.27 3.69 10 -12 13 185.99 11.26 -10 -13 15 2.55 2.92 -10 -13 14 9.37 3.64 -10 -13 13 36.07 5.20 -10 13 13 38.80 5.97 -10 -13 12 64.85 6.31 -10 13 12 70.37 7.72 -10 13 11 -2.87 3.08 -10 -13 11 -1.27 2.65 -10 13 10 56.98 6.58 -10 13 9 194.52 11.53 10 13 -8 7.58 2.34 -10 13 8 13.42 3.98 10 13 -7 281.10 10.28 10 13 -7 295.98 9.04 -10 13 7 304.87 14.05 10 13 -6 36.21 3.40 10 13 -6 41.10 3.52 -10 13 6 35.69 5.19 10 13 -5 1.31 1.17 -10 13 5 -0.11 2.89 10 13 -5 4.60 1.83 10 13 -4 258.80 7.75 10 13 -4 263.92 9.81 -10 13 4 244.58 12.10 10 13 -3 12.48 1.46 10 13 -3 15.01 2.68 -10 13 3 12.92 3.27 10 13 -2 13.50 2.66 -10 13 2 20.78 3.87 10 13 -1 194.62 9.23 -10 13 1 183.35 10.10 -10 13 0 447.52 16.06 -10 13 -1 2.02 2.33 -10 13 -2 239.47 11.28 10 13 2 233.03 9.80 -10 13 -3 -1.22 2.33 10 13 3 2.70 1.73 -10 13 -4 5.05 2.55 10 13 4 4.17 1.92 -10 13 -5 41.87 4.85 10 13 5 46.46 3.92 -10 13 -6 60.85 5.81 -10 13 -7 26.91 4.16 -10 13 -8 2.54 2.19 10 -13 8 1.77 2.89 -10 13 -9 6.48 2.65 10 -13 9 4.76 3.07 10 -13 9 5.07 3.38 -10 13 -10 378.02 14.32 10 -13 10 384.96 17.69 10 -13 10 359.79 15.90 10 -13 11 28.57 5.09 10 -13 12 778.65 25.04 10 -13 13 47.75 6.29 -10 -14 15 61.95 7.19 -10 -14 14 184.75 11.36 -10 -14 13 70.37 6.98 -10 14 12 205.67 12.82 -10 -14 12 173.69 10.18 -10 14 11 44.86 6.00 -10 -14 11 40.20 4.84 -10 14 10 73.18 7.70 -10 14 9 25.09 4.85 -10 14 8 1000.27 28.70 10 14 -7 13.25 2.61 -10 14 7 9.50 3.43 10 14 -6 331.64 10.47 -10 14 6 333.80 14.85 10 14 -6 344.41 10.48 10 14 -5 18.26 2.25 10 14 -5 18.46 2.82 -10 14 5 6.84 3.46 10 14 -4 44.56 3.98 -10 14 4 38.99 5.35 10 14 -3 11.78 2.32 -10 14 3 13.76 3.40 10 14 -2 1.54 1.67 -10 14 2 3.30 2.50 10 14 -1 163.46 8.61 -10 14 1 169.79 9.85 -10 14 0 0.80 2.44 -10 14 -1 51.28 5.43 10 14 2 46.30 4.50 -10 14 -2 43.66 5.07 -10 14 -3 56.65 5.70 10 14 3 51.92 4.65 -10 14 -4 6.18 2.71 10 14 4 4.03 2.03 -10 14 -5 44.25 4.92 -10 14 -6 5.44 2.62 -10 14 -7 25.78 4.00 -10 14 -8 39.48 4.77 10 -14 8 35.94 5.59 10 -14 8 46.62 6.04 -10 14 -9 62.86 5.80 10 -14 9 50.30 6.62 10 -14 9 53.05 6.38 10 -14 10 62.85 6.94 10 -14 11 537.00 20.33 10 -14 12 184.28 11.83 -10 -15 15 63.47 7.13 -10 -15 14 10.96 3.48 -10 -15 13 257.67 12.99 -10 15 12 203.71 12.95 -10 -15 12 177.39 10.34 -10 15 11 79.24 8.24 -10 -15 11 58.94 5.77 -10 15 10 1.26 3.21 -10 15 9 316.21 15.49 -10 15 8 69.14 7.15 -10 15 7 596.47 21.16 -10 15 6 14.79 3.95 -10 15 5 40.34 5.54 10 15 -4 3.74 2.10 -10 15 4 1.75 2.71 10 15 -3 5.09 1.85 -10 15 3 5.85 2.95 10 15 -2 98.22 6.43 -10 15 2 103.21 8.04 -10 15 1 4.26 2.56 -10 15 0 2.14 2.45 -10 15 -1 21.25 3.94 -10 15 -2 307.46 13.33 -10 15 -3 176.01 9.95 10 15 3 182.94 8.81 -10 15 -4 618.20 19.53 -10 15 -5 46.73 5.30 -10 15 -6 101.11 7.30 -10 15 -7 99.82 7.31 -10 15 -8 6.78 2.68 10 -15 8 0.81 3.24 10 -15 8 2.81 2.90 -10 15 -9 13.54 3.08 10 -15 9 20.07 4.83 10 -15 9 15.81 4.14 10 -15 10 23.77 4.70 10 -15 11 181.39 11.86 -10 -16 14 69.72 7.16 -10 -16 13 181.59 10.86 -10 -16 12 273.24 12.87 -10 -16 11 101.56 7.48 -10 16 11 99.75 9.31 -10 16 10 0.37 3.22 -10 16 9 55.03 6.77 -10 16 8 146.20 10.48 -10 16 7 4.64 3.26 -10 16 6 -3.58 3.23 -10 16 5 142.03 9.89 -10 16 4 140.53 9.66 10 16 -3 66.13 5.27 -10 16 3 66.22 6.71 10 16 -2 6.32 2.43 -10 16 2 4.03 2.75 -10 16 1 -1.50 2.76 -10 16 0 68.85 6.58 -10 16 -1 406.50 15.82 -10 16 -2 84.10 7.07 -10 16 -3 1296.13 31.51 -10 16 -4 234.92 11.61 -10 16 -5 672.36 20.74 -10 16 -6 13.19 3.20 10 -16 7 11.93 4.17 -10 16 -7 9.11 2.97 10 -16 8 2.40 3.93 10 -16 8 1.70 3.14 -10 16 -8 -0.99 2.37 10 -16 9 68.32 7.47 10 -16 10 16.65 4.28 -10 17 10 12.62 4.23 -10 17 9 0.80 3.63 -10 17 8 6.33 3.41 -10 17 7 35.88 5.57 -10 17 6 53.85 6.76 -10 17 5 633.56 22.19 -10 17 4 76.10 7.60 -10 17 3 283.57 13.91 -10 17 2 2.08 2.82 -10 17 1 157.41 10.09 -10 17 0 148.74 9.71 -10 17 -1 61.42 6.35 -10 17 -2 822.62 24.05 -10 17 -3 211.60 11.24 -10 17 -4 878.91 24.71 -10 17 -5 56.89 5.84 10 -17 6 43.55 6.33 -10 17 -6 33.99 4.56 10 -17 7 5.73 3.54 10 -17 7 -1.42 3.18 -10 17 -7 0.77 2.32 10 -17 8 53.36 6.94 -10 18 9 0.02 3.59 -10 18 8 27.86 5.51 -10 18 7 13.93 4.51 -10 18 6 715.28 24.49 -10 18 5 15.34 4.47 -10 18 4 1170.58 32.08 -10 18 3 -2.36 2.88 -10 18 2 28.09 4.97 -10 18 1 3.03 2.97 -10 18 0 288.39 13.83 -10 18 -1 116.83 8.71 -10 18 -2 0.01 3.03 -10 18 -3 144.94 9.41 -10 18 -4 245.70 12.28 -10 18 -5 22.91 4.13 10 -18 6 -1.40 3.15 -10 18 -6 2.12 2.75 -10 19 7 77.78 8.09 -10 19 6 9.83 3.99 -10 19 5 1138.56 32.40 -10 19 4 23.55 5.24 -10 19 3 541.56 20.34 -10 19 2 3.50 3.29 -10 19 1 21.40 4.41 -10 19 0 17.46 4.11 -10 19 -1 93.30 8.11 -10 19 -2 39.23 5.42 -10 19 -3 136.20 9.32 -10 19 -4 105.20 8.20 -10 19 -5 66.60 6.57 -10 20 6 66.73 7.58 -10 20 5 127.81 10.33 -10 20 4 557.44 21.39 -10 20 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55.02 5.19 11 -5 11 43.42 6.01 11 5 11 44.40 4.95 11 -5 12 617.21 22.13 11 -5 12 648.54 18.44 11 5 12 601.36 18.87 11 -5 13 5.00 3.09 11 5 13 5.52 2.87 11 5 14 53.95 5.95 -11 6 18 12.65 4.00 -11 6 17 5.30 3.22 -11 6 16 -0.05 3.50 -11 6 15 124.40 9.47 -11 6 14 318.34 14.75 -11 -6 13 455.42 13.34 -11 6 13 450.43 17.44 -11 -6 12 130.68 6.69 -11 6 12 122.06 8.76 -11 -6 11 419.51 12.67 -11 6 11 396.17 15.74 -11 -6 10 254.30 9.50 -11 6 10 242.81 11.82 -11 -6 9 30.78 3.38 -11 6 9 26.86 4.51 11 6 -8 396.18 13.37 -11 -6 8 380.93 12.09 -11 6 8 414.00 15.01 11 6 -8 390.52 11.99 11 6 -7 32.95 3.70 -11 -6 7 33.79 3.45 -11 6 7 30.81 4.37 11 6 -7 37.24 3.60 11 6 -6 225.06 9.05 -11 -6 6 207.90 8.73 11 6 -6 214.41 8.77 -11 6 6 217.60 10.62 11 6 -5 14.38 2.43 -11 -6 5 13.96 2.69 11 6 -5 16.27 2.81 -11 6 5 13.63 3.22 11 6 -4 217.18 8.12 -11 -6 4 189.26 8.47 -11 6 4 203.09 9.97 11 6 -4 203.37 8.81 11 6 -3 172.96 6.90 -11 -6 3 162.48 7.93 11 6 -3 175.84 8.29 -11 6 3 161.40 8.83 11 6 -2 143.75 7.70 -11 -6 2 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7 10.90 3.48 11 9 -7 10.87 2.12 11 9 -6 1697.51 32.56 -11 -9 6 1681.90 32.34 -11 9 6 1759.37 37.83 11 9 -6 1668.99 32.44 11 9 -5 1.70 1.65 -11 -9 5 1.89 1.74 -11 9 5 -0.19 2.70 11 9 -5 2.91 1.84 11 9 -4 1904.10 33.80 -11 -9 4 1863.76 35.97 11 9 -4 1910.84 36.54 -11 9 4 1930.40 40.31 11 9 -3 2.46 1.06 -11 -9 3 1.74 1.81 11 9 -3 3.93 2.10 -11 9 3 2.06 2.80 11 9 -2 44.32 2.98 11 9 -2 39.76 4.24 -11 9 2 48.90 5.37 11 9 -1 10.35 1.56 11 9 -1 11.94 2.70 -11 9 1 7.25 2.99 11 9 0 303.56 7.76 -11 9 0 295.40 12.44 11 9 0 314.52 12.22 11 9 1 0.81 0.93 -11 9 -1 9.30 2.89 -11 9 -2 277.17 12.13 -11 9 -3 0.39 2.61 11 9 3 7.21 1.22 11 9 4 335.38 8.23 -11 9 -4 347.11 13.67 11 9 5 23.16 2.10 -11 9 -5 14.17 2.96 11 9 6 159.61 5.84 -11 9 -6 144.79 8.78 11 9 7 31.59 2.84 -11 9 -7 24.84 4.22 11 9 8 149.96 6.37 -11 9 -8 137.20 8.66 11 -9 8 154.52 10.11 11 9 9 23.45 2.80 11 -9 9 21.64 4.60 -11 9 -9 22.27 4.08 11 -9 10 4.24 3.51 -11 9 -10 -0.94 2.45 11 -9 11 11.40 3.58 11 -9 11 10.81 3.68 11 -9 12 128.79 10.38 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3.51 2.52 12 -7 12 3.05 3.27 -12 8 16 -4.32 3.26 -12 8 15 96.34 8.74 -12 8 14 270.34 14.37 -12 8 13 56.04 6.78 -12 8 12 268.48 13.84 -12 -8 11 173.77 7.62 -12 8 11 187.27 11.25 -12 -8 10 151.98 7.18 -12 8 10 147.38 9.92 -12 -8 9 118.08 6.41 12 8 -9 118.62 6.28 -12 8 9 108.19 8.47 -12 -8 8 73.42 5.17 12 8 -8 81.90 5.36 -12 8 8 74.24 6.91 12 8 -7 314.74 11.40 -12 -8 7 299.65 10.86 12 8 -7 295.04 10.76 -12 8 7 315.75 13.83 12 8 -6 98.53 5.99 -12 -8 6 106.15 6.33 12 8 -6 115.89 6.60 -12 8 6 121.94 8.45 12 8 -5 1616.37 31.15 -12 -8 5 1603.52 32.59 -12 8 5 1643.97 36.58 12 8 -5 1594.14 32.66 12 8 -4 31.09 3.13 -12 -8 4 32.59 3.93 12 8 -4 35.68 4.08 -12 8 4 29.03 4.51 12 8 -3 124.04 5.79 -12 -8 3 129.74 7.35 12 8 -3 125.75 7.32 -12 8 3 109.75 7.87 12 8 -2 1.34 1.28 -12 -8 2 3.51 2.26 12 8 -2 1.64 1.92 -12 8 2 -2.64 2.86 12 8 -1 117.65 5.21 -12 8 1 101.71 7.52 -12 -8 1 112.19 7.16 12 8 0 5.81 1.44 -12 8 0 9.80 3.42 -12 8 -1 1165.81 28.70 -12 8 -2 73.88 6.56 -12 8 -3 288.28 12.69 -12 8 -4 77.68 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9 3 31.65 4.71 12 9 -2 484.92 11.93 12 9 -2 481.91 15.65 -12 9 2 455.28 16.62 12 9 -1 39.84 2.90 -12 9 1 39.73 5.03 12 9 0 1133.93 20.78 -12 9 0 1100.27 28.23 -12 9 -1 46.17 5.44 12 9 1 54.54 3.03 -12 9 -2 1321.81 31.68 -12 9 -3 19.22 3.74 12 9 3 22.06 2.06 -12 9 -4 17.72 3.83 12 9 4 19.45 2.06 -12 9 -5 1.01 2.41 12 9 5 -0.46 1.08 12 9 6 580.29 13.34 -12 9 -6 549.57 18.80 12 9 7 3.33 1.79 -12 9 -7 -4.94 3.44 -12 9 -8 73.08 6.69 12 -9 9 82.31 7.95 -12 9 -9 65.69 6.45 12 -9 10 59.32 7.18 -12 9 -10 63.85 6.29 12 -9 11 -3.03 3.02 12 -9 11 10.74 3.87 12 -9 12 33.92 5.08 -12 10 14 68.54 7.68 -12 10 13 21.58 4.90 -12 10 12 277.83 14.61 -12 10 11 284.21 14.55 -12 -10 10 326.11 10.30 -12 10 10 351.67 15.86 -12 -10 9 439.52 12.66 -12 10 9 471.63 18.30 -12 -10 8 5.25 1.83 -12 10 8 6.28 3.20 12 10 -8 3.63 1.69 12 10 -7 368.97 12.51 -12 -10 7 394.05 12.26 12 10 -7 363.85 11.96 -12 10 7 364.29 15.53 12 10 -6 25.06 3.19 -12 -10 6 23.76 3.21 -12 10 6 26.42 4.77 12 10 -6 21.70 3.12 12 10 -5 1621.93 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-18 7 6 107.66 9.88 -18 -7 6 114.37 8.94 -18 7 5 120.16 10.10 -18 -7 5 118.77 9.19 -18 7 4 10.00 4.25 -18 -7 4 14.15 3.85 -18 -7 3 8.87 3.78 -18 7 3 10.13 3.81 -18 7 2 11.04 3.39 -18 -7 2 9.97 3.52 -18 7 1 -4.57 4.18 -18 -7 1 1.55 3.13 -18 -7 0 80.13 8.06 -18 7 0 81.32 8.39 -18 7 -1 127.29 10.55 -18 7 -2 61.77 7.46 -18 -8 8 307.54 14.14 -18 -8 7 644.70 21.56 -18 8 6 248.27 14.65 -18 -8 6 225.83 12.37 -18 -8 5 133.29 9.59 -18 8 5 157.41 11.62 -18 -8 4 5.36 3.42 -18 8 4 3.32 3.40 -18 8 3 -3.57 4.20 -18 -8 3 -1.80 2.57 -18 -8 2 27.28 5.06 -18 8 2 31.02 5.51 -18 8 1 29.14 5.44 -18 -8 1 23.54 4.64 -18 8 0 6.78 3.83 -18 8 -1 10.51 4.04 -18 -9 8 540.38 19.18 -18 -9 7 50.11 5.96 -18 -9 6 739.88 23.49 -18 -9 5 -3.27 3.33 -18 -9 4 14.60 3.93 -18 9 3 0.77 3.32 -18 -9 3 9.44 3.43 -18 9 2 35.89 6.06 -18 9 1 3.59 3.69 -18 -10 7 557.79 19.53 -18 -10 6 60.45 6.45 -18 -10 5 153.41 10.16 -19 0 12 50.13 6.81 -19 0 11 -3.99 3.11 -19 0 10 -0.44 3.01 -19 0 9 2.39 4.14 -19 0 8 681.22 24.30 -19 0 7 1.22 3.47 -19 0 6 563.71 21.92 -19 0 5 -6.26 3.61 -19 0 4 3.79 3.15 -19 0 3 -3.12 3.64 -19 0 2 -3.91 3.70 -19 0 1 -2.26 3.43 -19 0 0 35.06 5.92 -19 0 -1 1.09 3.65 19 0 7 -1.79 3.26 -19 -1 12 54.25 7.13 -19 1 11 54.98 7.18 -19 -1 11 56.93 7.09 -19 1 10 6.88 3.70 -19 -1 10 4.06 2.99 -19 1 9 245.67 14.20 -19 -1 9 251.68 14.04 -19 -1 8 39.55 5.88 -19 1 8 49.37 6.73 -19 -1 7 460.91 19.35 -19 1 7 478.75 20.09 -19 -1 6 135.80 10.47 -19 1 6 137.61 10.70 -19 -1 5 31.23 5.91 -19 1 5 31.74 6.90 -19 -1 4 62.16 7.26 -19 1 4 76.71 8.06 -19 -1 3 41.10 6.18 -19 1 3 45.59 6.69 -19 -1 2 16.01 4.42 -19 1 2 13.86 4.59 -19 -1 1 42.07 6.17 -19 1 1 26.41 5.06 -19 -1 0 12.45 4.20 -19 1 0 19.40 4.79 -19 1 -1 2.98 3.36 -19 -1 -1 -0.73 3.43 19 -1 7 -2.34 3.23 -19 -2 12 48.03 6.53 -19 -2 11 -0.03 2.68 -19 -2 10 -1.04 3.15 -19 2 10 0.65 3.38 -19 2 9 52.78 7.14 -19 -2 9 65.85 7.30 -19 2 8 213.82 13.48 -19 -2 8 236.46 13.51 -19 -2 7 151.30 10.97 -19 2 7 162.79 11.63 -19 2 6 9.67 5.37 -19 -2 6 -1.06 3.43 -19 -2 5 246.75 13.86 -19 2 5 237.54 14.00 -19 -2 4 275.67 14.86 -19 2 4 250.50 14.46 -19 2 3 90.39 8.70 -19 -2 3 97.16 8.96 -19 -2 2 31.78 5.60 -19 2 2 43.29 6.49 -19 -2 1 49.05 6.92 -19 2 1 35.78 6.25 -19 2 0 167.75 11.84 -19 -2 0 148.16 10.99 -19 -2 -1 113.14 9.98 -19 2 -1 111.29 10.09 -19 -3 11 38.51 5.83 -19 -3 10 19.64 4.74 -19 -3 9 27.56 5.09 -19 3 8 46.85 6.53 -19 -3 8 38.79 5.92 -19 -3 7 -3.57 3.93 -19 3 7 2.41 3.68 -19 -3 6 112.04 9.32 -19 3 6 111.40 9.63 -19 -3 5 663.08 23.80 -19 3 5 718.12 25.36 -19 3 4 208.63 13.17 -19 -3 4 192.13 12.39 -19 3 3 590.35 22.94 -19 -3 3 563.47 21.85 -19 -3 2 56.94 8.07 -19 3 2 56.67 7.34 -19 3 1 35.08 5.75 -19 -3 1 37.29 5.82 -19 3 0 194.82 12.95 -19 -3 0 181.56 12.31 -19 -3 -1 508.43 21.11 -19 -4 11 127.38 9.72 -19 -4 10 0.09 2.94 -19 -4 9 0.84 3.18 -19 -4 8 0.38 3.10 -19 4 7 8.30 3.43 -19 -4 7 11.94 3.91 -19 -4 6 300.27 15.33 -19 4 6 290.40 15.90 -19 -4 5 36.05 5.86 -19 4 5 35.45 6.23 -19 4 4 992.32 30.96 -19 -4 4 960.72 29.44 -19 4 3 115.20 10.07 -19 -4 3 117.58 9.78 -19 4 2 157.30 11.65 -19 -4 2 130.10 10.22 -19 4 1 149.58 11.47 -19 -4 1 142.47 11.32 -19 -4 0 696.04 24.80 -19 -4 -1 189.53 12.72 -19 -5 10 48.67 6.43 -19 -5 9 2.23 2.93 -19 -5 8 134.22 10.01 -19 -5 7 0.39 2.91 -19 -5 6 50.37 6.50 -19 5 5 267.06 15.40 -19 -5 5 291.81 14.92 -19 5 4 2.20 3.16 -19 -5 4 4.86 3.84 -19 -5 3 280.74 14.86 -19 5 3 307.26 16.30 -19 5 2 50.65 6.86 -19 -5 2 63.12 7.23 -19 -5 1 140.76 10.78 -19 -5 0 139.25 10.73 -19 -6 9 31.85 5.15 -19 -6 8 72.13 7.20 -19 -6 7 235.73 13.16 -19 -6 6 25.54 5.13 -19 -6 5 27.97 4.88 -19 -6 4 28.06 5.00 -19 -6 3 0.06 3.04 -19 -6 2 18.66 4.46 -19 -6 1 7.64 3.36 -19 -6 0 135.25 10.48 -19 -7 9 -1.05 2.84 -19 -7 8 104.13 8.83 -19 -7 7 98.50 8.58 -19 -7 6 76.78 7.79 -19 -7 5 95.28 8.46 -19 -7 4 32.38 5.36 -19 -7 3 29.05 5.09 -19 -7 2 60.11 6.91 -19 -7 1 54.23 6.61 -19 -7 0 -1.88 3.28 -19 -8 8 40.45 5.71 -19 -8 7 9.49 3.81 -19 -8 6 142.86 10.12 -19 -8 5 3.94 3.24 -19 -8 4 50.09 6.28 -19 -8 3 128.27 9.90 -19 -8 2 3.26 2.83 -19 -8 1 166.97 11.46 -19 -9 7 47.21 6.09 -19 -9 6 2.08 3.15 -19 -9 5 4.65 3.64 -19 -9 4 0.83 2.84 -19 -9 3 43.47 6.01 -19 -10 6 45.11 5.92 -19 -10 5 -0.33 2.89 -20 -1 8 30.96 5.56 -20 -1 7 87.00 8.78 -20 -1 6 75.16 8.01 -20 -1 5 83.48 8.61 -20 -1 4 255.67 14.77 -20 -2 9 111.18 9.73 -20 -2 8 288.83 15.45 -20 -2 7 6.74 3.85 -20 -2 6 -3.73 3.76 -20 -2 5 330.68 16.69 -20 -2 4 112.10 9.81 -20 -3 10 38.36 6.19 -20 -3 9 93.24 8.77 -20 -3 8 3.00 2.98 -20 -3 7 36.91 5.94 -20 -3 6 24.83 5.19 -20 -3 5 131.51 10.36 -20 -3 4 140.98 10.81 -20 -3 3 61.68 7.56 -20 -4 10 3.11 3.28 -20 -4 9 13.99 4.17 -20 -4 8 17.59 4.02 -20 -4 7 -4.58 3.73 -20 -4 6 62.25 7.42 -20 -4 5 21.79 4.95 -20 -4 4 240.48 13.99 -20 -4 3 0.04 3.20 -20 -5 9 -0.26 3.35 -20 -5 8 24.24 4.98 -20 -5 7 44.58 6.27 -20 -5 6 67.31 7.36 -20 -5 5 318.89 16.08 -20 -5 4 244.61 14.18 -20 -5 3 111.72 9.86 -20 -6 8 16.26 4.34 -20 -6 7 12.50 4.05 -20 -6 6 198.10 12.46 -20 -6 5 256.92 14.31 -20 -6 4 286.50 15.29 -20 -7 8 9.50 4.05 -20 -7 7 87.49 8.47 -20 -7 6 27.49 5.30 -20 -7 5 180.56 11.92 -20 -7 4 226.65 13.53 -20 -8 7 0.78 2.84 -20 -8 6 47.12 6.31 -20 -8 5 3.85 3.05 -20 -8 4 69.07 7.75 -20 -9 6 29.65 5.14 -20 -9 5 -3.78 3.06 -20 -9 4 51.45 6.73 0 0 0 0.00 0.00 TITL akl627d_auto in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 15.919788 19.578707 14.945984 90.0000 98.5196 90.0000 ZERR 4.00 0.000320 0.000368 0.000292 0.0000 0.0018 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O Mo I UNIT 120.00 160.00 8.00 104.00 32.00 8.00 REM CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0 TEMP -123 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 52152 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 C1S C -0.0226(9) 0.3995(6) 0.0971(8) 0.075(3) Uani 0.5 1 d . . P . . H1SA H -0.040275 0.441587 0.062628 0.090 Uiso 0.5 1 calc R U P . . H1SB H -0.008159 0.412556 0.161595 0.090 Uiso 0.5 1 calc R U P . . C2S C -0.0919(8) 0.3546(6) 0.0887(8) 0.068(3) Uiso 0.5 1 d . . P . . H2SA H -0.139860 0.376805 0.111084 0.103 Uiso 0.5 1 calc R U P . . H2SB H -0.108212 0.342345 0.024887 0.103 Uiso 0.5 1 calc R U P . . H2SC H -0.076016 0.313241 0.124102 0.103 Uiso 0.5 1 calc R U P . . C3S C 0.1163(12) 0.4094(8) 0.0793(12) 0.109(6) Uani 0.5 1 d . . P . . H3SA H 0.107373 0.451640 0.042816 0.131 Uiso 0.5 1 calc R U P . . H3SB H 0.129761 0.423237 0.143534 0.131 Uiso 0.5 1 calc R U P . . C4S C 0.1812(13) 0.3783(10) 0.0574(13) 0.128(6) Uiso 0.5 1 d . . P . . H4SA H 0.230730 0.408549 0.067715 0.192 Uiso 0.5 1 calc R U P . . H4SB H 0.192446 0.337067 0.094391 0.192 Uiso 0.5 1 calc R U P . . H4SC H 0.169980 0.365570 -0.006678 0.192 Uiso 0.5 1 calc R U P . . C7A C 0.0728(2) 0.60822(17) 0.5576(2) 0.0216(7) Uani 1 1 d . . . . . C12A C 0.0471(2) 0.55656(17) 0.6116(2) 0.0213(7) Uani 1 1 d . . . . . C16A C 0.1066(2) 0.5206(2) 0.6834(3) 0.0326(8) Uani 1 1 d . . . . . H16D H 0.075157 0.486281 0.712868 0.049 Uiso 1 1 calc R U . . . H16E H 0.151504 0.498078 0.655937 0.049 Uiso 1 1 calc R U . . . H16F H 0.132080 0.553812 0.728475 0.049 Uiso 1 1 calc R U . . . C11A C -0.0391(2) 0.53934(18) 0.5936(2) 0.0252(7) Uani 1 1 d . . . . . H11C H -0.060296 0.504264 0.628041 0.030 Uiso 1 1 calc R U . . . C10A C -0.0943(2) 0.57206(17) 0.5269(2) 0.0240(7) Uani 1 1 d . . . . . H10C H -0.152368 0.558803 0.516582 0.029 Uiso 1 1 calc R U . . . C9A C -0.0669(2) 0.62368(18) 0.4748(2) 0.0252(7) Uani 1 1 d . . . . . C15A C -0.1278(2) 0.6603(2) 0.4031(3) 0.0356(9) Uani 1 1 d . . . . . H15C H -0.096775 0.694894 0.373649 0.053 Uiso 1 1 calc R U . . . H15D H -0.153478 0.627253 0.357919 0.053 Uiso 1 1 calc R U . . . H15E H -0.172400 0.682432 0.431372 0.053 Uiso 1 1 calc R U . . . C8A C 0.0186(2) 0.64153(17) 0.4902(2) 0.0234(7) Uani 1 1 d . . . . . H8A H 0.039625 0.676178 0.454946 0.028 Uiso 1 1 calc R U . . . C1A C 0.1882(2) 0.71212(19) 0.6774(3) 0.0295(8) Uani 1 1 d . . . . . C2A C 0.2477(2) 0.7116(2) 0.7559(3) 0.0339(9) Uani 1 1 d . . . . . C13A C 0.3214(3) 0.6645(2) 0.7710(3) 0.0465(11) Uani 1 1 d . . . . . H13C H 0.354309 0.673295 0.830647 0.070 Uiso 1 1 calc R U . . . H13D H 0.301138 0.617140 0.768251 0.070 Uiso 1 1 calc R U . . . H13E H 0.357450 0.671853 0.724136 0.070 Uiso 1 1 calc R U . . . C3A C 0.2348(3) 0.7609(2) 0.8198(3) 0.0453(11) Uani 1 1 d . . . . . H3A H 0.271665 0.761958 0.875965 0.054 Uiso 1 1 calc R U . . . C4A C 0.1701(3) 0.8083(2) 0.8039(3) 0.0510(13) Uani 1 1 d . . . . . H4A H 0.163785 0.841070 0.849281 0.061 Uiso 1 1 calc R U . . . C14A C 0.0479(4) 0.8650(3) 0.7066(5) 0.0785(19) Uani 1 1 d . . . . . H14C H 0.013784 0.858178 0.647126 0.118 Uiso 1 1 calc R U . . . H14D H 0.010898 0.863257 0.753495 0.118 Uiso 1 1 calc R U . . . H14E H 0.076025 0.909562 0.708285 0.118 Uiso 1 1 calc R U . . . C5A C 0.1141(3) 0.8093(2) 0.7236(4) 0.0487(12) Uani 1 1 d . . . . . C6A C 0.1232(3) 0.7596(2) 0.6596(3) 0.0382(9) Uani 1 1 d . . . . . H6A H 0.085400 0.758160 0.604139 0.046 Uiso 1 1 calc R U . . . C1B C 0.3608(2) 0.14758(17) 0.2743(2) 0.0252(7) Uani 1 1 d . . . . . H1BA H 0.304602 0.149632 0.235799 0.030 Uiso 1 1 calc R U . . . H1BB H 0.400777 0.125550 0.238420 0.030 Uiso 1 1 calc R U . . . C2B C 0.3532(3) 0.1030(2) 0.3557(3) 0.0378(9) Uani 1 1 d . . . . . H2BA H 0.410737 0.090920 0.386405 0.045 Uiso 1 1 calc R U . . . H2BB H 0.324111 0.128829 0.399068 0.045 Uiso 1 1 calc R U . . . C3B C 0.3046(3) 0.0390(2) 0.3285(3) 0.0409(10) Uani 1 1 d . . . . . H3BA H 0.333186 0.014138 0.283833 0.049 Uiso 1 1 calc R U . . . H3BB H 0.246958 0.051498 0.298545 0.049 Uiso 1 1 calc R U . . . C4B C 0.2967(4) -0.0084(3) 0.4079(3) 0.0593(14) Uani 1 1 d . . . . . H4BA H 0.264381 -0.049126 0.385842 0.089 Uiso 1 1 calc R U . . . H4BB H 0.353494 -0.021879 0.437041 0.089 Uiso 1 1 calc R U . . . H4BC H 0.267202 0.015510 0.451764 0.089 Uiso 1 1 calc R U . . . C5B C 0.4753(2) 0.22029(19) 0.3602(2) 0.0273(7) Uani 1 1 d . . . . . H5BA H 0.494597 0.268171 0.369466 0.033 Uiso 1 1 calc R U . . . H5BB H 0.465199 0.202326 0.419643 0.033 Uiso 1 1 calc R U . . . C6B C 0.5465(2) 0.1791(2) 0.3289(3) 0.0369(9) Uani 1 1 d . . . . . H6BA H 0.567630 0.203003 0.278321 0.044 Uiso 1 1 calc R U . . . H6BB H 0.524772 0.133776 0.307001 0.044 Uiso 1 1 calc R U . . . C7B C 0.6190(3) 0.1701(2) 0.4076(3) 0.0443(10) Uani 1 1 d . . . . . H7BA H 0.641614 0.215632 0.427487 0.053 Uiso 1 1 calc R U . . . H7BB H 0.596402 0.148691 0.459134 0.053 Uiso 1 1 calc R U . . . C8B C 0.6899(3) 0.1270(2) 0.3828(3) 0.0471(11) Uani 1 1 d . . . . . H8BA H 0.734551 0.122807 0.435209 0.071 Uiso 1 1 calc R U . . . H8BB H 0.668125 0.081537 0.364345 0.071 Uiso 1 1 calc R U . . . H8BC H 0.713343 0.148486 0.332694 0.071 Uiso 1 1 calc R U . . . C13B C 0.3281(2) 0.25919(19) 0.3442(2) 0.0286(8) Uani 1 1 d . . . . . H13A H 0.327070 0.238234 0.404328 0.034 Uiso 1 1 calc R U . . . H13B H 0.348618 0.306705 0.354254 0.034 Uiso 1 1 calc R U . . . C14B C 0.2388(3) 0.2611(3) 0.2944(3) 0.0520(13) Uani 1 1 d . . . . . H14A H 0.238765 0.285607 0.236437 0.062 Uiso 1 1 calc R U . . . H14B H 0.219596 0.213733 0.279978 0.062 Uiso 1 1 calc R U . . . C15B C 0.1773(3) 0.2948(2) 0.3457(3) 0.0451(11) Uani 1 1 d . . . . . H15A H 0.196517 0.342175 0.359670 0.054 Uiso 1 1 calc R U . . . H15B H 0.178100 0.270505 0.403978 0.054 Uiso 1 1 calc R U . . . C16B C 0.0881(3) 0.2968(3) 0.2983(4) 0.0763(19) Uani 1 1 d . . . . . H16A H 0.052010 0.319698 0.336706 0.114 Uiso 1 1 calc R U . . . H16B H 0.086108 0.321843 0.241256 0.114 Uiso 1 1 calc R U . . . H16C H 0.067655 0.250032 0.285651 0.114 Uiso 1 1 calc R U . . . C9B C 0.4001(2) 0.25408(17) 0.2069(2) 0.0238(7) Uani 1 1 d . . . . . H9BA H 0.443572 0.228633 0.179424 0.029 Uiso 1 1 calc R U . . . H9BB H 0.345562 0.249099 0.166068 0.029 Uiso 1 1 calc R U . . . C10B C 0.4244(2) 0.32918(18) 0.2102(2) 0.0271(7) Uani 1 1 d . . . . . H10A H 0.380707 0.356044 0.235417 0.033 Uiso 1 1 calc R U . . . H10B H 0.479294 0.335463 0.249994 0.033 Uiso 1 1 calc R U . . . C11B C 0.4317(3) 0.35444(19) 0.1156(2) 0.0317(8) Uani 1 1 d . . . . . H11A H 0.475481 0.327129 0.091280 0.038 Uiso 1 1 calc R U . . . H11B H 0.376874 0.346532 0.076165 0.038 Uiso 1 1 calc R U . . . C12B C 0.4543(3) 0.4289(2) 0.1114(3) 0.0407(10) Uani 1 1 d . . . . . H12A H 0.457888 0.441574 0.048629 0.061 Uiso 1 1 calc R U . . . H12B H 0.410499 0.456548 0.133823 0.061 Uiso 1 1 calc R U . . . H12C H 0.509231 0.437119 0.148957 0.061 Uiso 1 1 calc R U . . . N1B N 0.39094(18) 0.22017(15) 0.29649(18) 0.0238(6) Uani 1 1 d . . . . . O1S O 0.0459(4) 0.3759(4) 0.0694(5) 0.060(2) Uani 0.5 1 d . . P . . O2 O 0.22099(14) 0.55377(12) 0.43252(16) 0.0233(5) Uani 1 1 d . . . . . O7 O 0.22998(15) 0.51790(13) 0.25999(16) 0.0276(5) Uani 1 1 d . . . . . O8 O 0.29775(13) 0.43203(11) 0.40638(14) 0.0168(4) Uani 1 1 d . . . . . O9 O 0.34298(14) 0.33016(11) 0.53263(14) 0.0204(5) Uani 1 1 d . . . . . O6 O 0.35477(13) 0.60635(11) 0.35904(14) 0.0186(4) Uani 1 1 d . . . . . O3 O 0.29360(14) 0.45193(12) 0.59117(14) 0.0207(5) Uani 1 1 d . . . . . O13 O 0.41607(13) 0.51821(10) 0.48896(13) 0.0146(4) Uani 1 1 d . . . . . O10 O 0.46832(13) 0.42549(10) 0.60801(13) 0.0146(4) Uani 1 1 d . . . . . O11 O 0.59368(14) 0.51338(11) 0.68881(14) 0.0179(4) Uani 1 1 d . . . . . O12 O 0.52893(13) 0.60676(10) 0.55716(13) 0.0153(4) Uani 1 1 d . . . . . O4 O 0.42769(14) 0.55198(11) 0.68028(14) 0.0206(5) Uani 1 1 d . . . . . O5 O 0.46978(14) 0.70772(11) 0.42439(16) 0.0230(5) Uani 1 1 d . . . . . O1 O 0.36612(14) 0.65856(11) 0.53553(15) 0.0221(5) Uani 1 1 d . . . . . Mo2 Mo 0.29012(2) 0.52381(2) 0.36289(2) 0.01675(6) Uani 1 1 d . . . . . Mo3 Mo 0.35916(2) 0.41574(2) 0.52405(2) 0.01413(6) Uani 1 1 d . . . . . Mo4 Mo 0.49788(2) 0.52275(2) 0.61482(2) 0.01358(6) Uani 1 1 d . . . . . Mo1 Mo 0.43244(2) 0.63297(2) 0.46144(2) 0.01491(6) Uani 1 1 d . . . . . I1A I 0.20096(2) 0.63886(2) 0.57487(2) 0.02414(6) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1S 0.095(10) 0.056(7) 0.069(8) 0.006(6) 0.001(7) 0.018(7) C3S 0.129(15) 0.077(10) 0.124(14) 0.045(9) 0.031(11) 0.023(10) C7A 0.0140(15) 0.0233(16) 0.0279(17) -0.0072(13) 0.0044(12) -0.0017(13) C12A 0.0161(16) 0.0234(16) 0.0245(16) -0.0057(13) 0.0036(12) 0.0018(13) C16A 0.0263(19) 0.039(2) 0.0319(19) 0.0057(16) 0.0012(15) 0.0023(16) C11A 0.0225(18) 0.0249(16) 0.0290(18) -0.0013(14) 0.0063(14) -0.0022(14) C10A 0.0159(16) 0.0259(17) 0.0303(18) -0.0042(14) 0.0041(13) -0.0026(13) C9A 0.0201(17) 0.0281(17) 0.0271(17) -0.0041(14) 0.0021(13) 0.0007(14) C15A 0.026(2) 0.042(2) 0.037(2) 0.0112(17) 0.0009(16) 0.0018(17) C8A 0.0199(17) 0.0231(16) 0.0279(17) -0.0010(13) 0.0061(13) -0.0017(13) C1A 0.0250(19) 0.0302(18) 0.0353(19) -0.0134(15) 0.0109(15) -0.0065(15) C2A 0.028(2) 0.039(2) 0.037(2) -0.0107(17) 0.0093(15) -0.0136(17) C13A 0.039(2) 0.053(3) 0.044(2) -0.007(2) -0.0065(19) -0.005(2) C3A 0.043(3) 0.052(3) 0.042(2) -0.021(2) 0.0107(19) -0.025(2) C4A 0.051(3) 0.045(3) 0.063(3) -0.034(2) 0.030(2) -0.024(2) C14A 0.067(4) 0.049(3) 0.124(6) -0.029(3) 0.029(4) 0.014(3) C5A 0.039(2) 0.037(2) 0.073(3) -0.023(2) 0.022(2) -0.0051(19) C6A 0.029(2) 0.035(2) 0.051(2) -0.0137(18) 0.0097(17) -0.0014(17) C1B 0.0271(18) 0.0254(17) 0.0227(17) -0.0081(13) 0.0028(13) -0.0055(14) C2B 0.051(3) 0.036(2) 0.0259(19) -0.0059(16) 0.0037(17) -0.0144(19) C3B 0.050(3) 0.037(2) 0.036(2) -0.0083(18) 0.0088(19) -0.0133(19) C4B 0.088(4) 0.049(3) 0.044(3) -0.005(2) 0.019(3) -0.027(3) C5B 0.0276(19) 0.0306(18) 0.0221(16) -0.0074(14) -0.0016(13) -0.0016(15) C6B 0.029(2) 0.041(2) 0.039(2) -0.0111(18) 0.0008(16) -0.0003(17) C7B 0.037(2) 0.041(2) 0.052(3) -0.008(2) -0.0050(19) 0.0031(19) C8B 0.039(3) 0.049(3) 0.051(3) 0.003(2) 0.000(2) 0.005(2) C13B 0.0316(19) 0.0329(19) 0.0231(17) -0.0113(14) 0.0106(14) 0.0003(16) C14B 0.032(2) 0.082(4) 0.043(2) -0.024(2) 0.0064(18) 0.013(2) C15B 0.027(2) 0.057(3) 0.055(3) -0.027(2) 0.0157(18) -0.0054(19) C16B 0.039(3) 0.104(5) 0.087(4) -0.049(4) 0.014(3) 0.000(3) C9B 0.0228(17) 0.0285(17) 0.0204(16) -0.0062(13) 0.0039(12) 0.0003(14) C10B 0.0313(19) 0.0268(17) 0.0235(17) -0.0080(14) 0.0045(14) -0.0015(15) C11B 0.042(2) 0.0299(19) 0.0230(18) -0.0035(14) 0.0051(15) 0.0033(17) C12B 0.061(3) 0.036(2) 0.0239(19) 0.0000(16) 0.0034(18) -0.003(2) N1B 0.0235(15) 0.0280(15) 0.0200(13) -0.0100(11) 0.0035(11) -0.0020(12) O1S 0.030(3) 0.096(6) 0.055(4) 0.024(4) 0.013(3) -0.003(4) O2 0.0175(12) 0.0223(11) 0.0307(13) 0.0005(10) 0.0052(9) 0.0006(9) O7 0.0223(13) 0.0341(13) 0.0237(12) 0.0039(10) -0.0050(9) -0.0018(10) O8 0.0144(11) 0.0186(10) 0.0167(10) -0.0005(8) -0.0002(8) -0.0032(8) O9 0.0222(12) 0.0195(11) 0.0193(11) 0.0020(9) 0.0021(9) -0.0047(9) O6 0.0160(11) 0.0190(10) 0.0196(11) 0.0039(9) -0.0011(8) -0.0002(9) O3 0.0157(11) 0.0264(12) 0.0202(11) -0.0022(9) 0.0038(8) -0.0025(9) O13 0.0139(10) 0.0158(10) 0.0142(10) -0.0004(8) 0.0023(8) -0.0024(8) O10 0.0142(10) 0.0157(10) 0.0142(10) 0.0014(8) 0.0027(8) -0.0027(8) O11 0.0177(11) 0.0215(11) 0.0143(10) -0.0005(8) 0.0015(8) -0.0034(9) O12 0.0159(11) 0.0148(10) 0.0155(10) -0.0019(8) 0.0032(8) -0.0022(8) O4 0.0217(12) 0.0232(11) 0.0181(11) -0.0036(9) 0.0064(9) -0.0025(9) O5 0.0202(12) 0.0189(11) 0.0304(12) 0.0027(9) 0.0056(9) -0.0011(9) O1 0.0180(12) 0.0218(11) 0.0275(12) -0.0007(9) 0.0070(9) 0.0006(9) Mo2 0.01379(13) 0.01844(13) 0.01731(13) 0.00178(10) 0.00001(9) -0.00133(10) Mo3 0.01238(13) 0.01563(12) 0.01451(12) 0.00039(9) 0.00239(9) -0.00246(10) Mo4 0.01433(13) 0.01515(12) 0.01155(12) -0.00133(9) 0.00286(9) -0.00219(10) Mo1 0.01293(13) 0.01394(12) 0.01811(13) 0.00048(10) 0.00307(9) -0.00075(10) I1A 0.01471(11) 0.02845(12) 0.02995(12) -0.00744(9) 0.00564(8) -0.00269(8) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 H1SA C1S H1SB 107.5 . . ? C2S C1S H1SA 108.4 . . ? C2S C1S H1SB 108.4 . . ? O1S C1S H1SA 108.4 . . ? O1S C1S H1SB 108.4 . . ? O1S C1S C2S 115.5(11) . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SB 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? H3SA C3S H3SB 107.3 . . ? C4S C3S H3SA 108.1 . . ? C4S C3S H3SB 108.1 . . ? C4S C3S O1S 116.7(17) . . ? O1S C3S H3SA 108.1 . . ? O1S C3S H3SB 108.1 . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? H4SA C4S H4SB 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? C12A C7A I1A 119.9(2) . . ? C8A C7A C12A 123.8(3) . . ? C8A C7A I1A 116.3(2) . . ? C7A C12A C16A 123.2(3) . . ? C7A C12A C11A 115.3(3) . . ? C11A C12A C16A 121.5(3) . . ? C12A C16A H16D 109.5 . . ? C12A C16A H16E 109.5 . . ? C12A C16A H16F 109.5 . . ? H16D C16A H16E 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C12A C11A H11C 119.1 . . ? C10A C11A C12A 121.8(3) . . ? C10A C11A H11C 119.1 . . ? C11A C10A H10C 119.2 . . ? C11A C10A C9A 121.5(3) . . ? C9A C10A H10C 119.2 . . ? C10A C9A C15A 121.4(3) . . ? C10A C9A C8A 118.2(3) . . ? C8A C9A C15A 120.4(3) . . ? C9A C15A H15C 109.5 . . ? C9A C15A H15D 109.5 . . ? C9A C15A H15E 109.5 . . ? H15C C15A H15D 109.5 . . ? H15C C15A H15E 109.5 . . ? H15D C15A H15E 109.5 . . ? C7A C8A C9A 119.4(3) . . ? C7A C8A H8A 120.3 . . ? C9A C8A H8A 120.3 . . ? C2A C1A I1A 118.4(3) . . ? C6A C1A C2A 124.1(3) . . ? C6A C1A I1A 117.4(3) . . ? C1A C2A C13A 123.8(3) . . ? C1A C2A C3A 114.9(4) . . ? C3A C2A C13A 121.3(4) . . ? C2A C13A H13C 109.5 . . ? C2A C13A H13D 109.5 . . ? C2A C13A H13E 109.5 . . ? H13C C13A H13D 109.5 . . ? H13C C13A H13E 109.5 . . ? H13D C13A H13E 109.5 . . ? C2A C3A H3A 119.1 . . ? C4A C3A C2A 121.9(4) . . ? C4A C3A H3A 119.1 . . ? C3A C4A H4A 119.1 . . ? C3A C4A C5A 121.9(4) . . ? C5A C4A H4A 119.1 . . ? H14C C14A H14D 109.5 . . ? H14C C14A H14E 109.5 . . ? H14D C14A H14E 109.5 . . ? C5A C14A H14C 109.5 . . ? C5A C14A H14D 109.5 . . ? C5A C14A H14E 109.5 . . ? C4A C5A C14A 120.0(4) . . ? C4A C5A C6A 117.9(4) . . ? C6A C5A C14A 122.1(5) . . ? C1A C6A H6A 120.4 . . ? C5A C6A C1A 119.3(4) . . ? C5A C6A H6A 120.4 . . ? H1BA C1B H1BB 107.5 . . ? C2B C1B H1BA 108.5 . . ? C2B C1B H1BB 108.5 . . ? C2B C1B N1B 115.0(3) . . ? N1B C1B H1BA 108.5 . . ? N1B C1B H1BB 108.5 . . ? C1B C2B H2BA 109.4 . . ? C1B C2B H2BB 109.4 . . ? H2BA C2B H2BB 108.0 . . ? C3B C2B C1B 111.3(3) . . ? C3B C2B H2BA 109.4 . . ? C3B C2B H2BB 109.4 . . ? C2B C3B H3BA 108.9 . . ? C2B C3B H3BB 108.9 . . ? C2B C3B C4B 113.3(4) . . ? H3BA C3B H3BB 107.7 . . ? C4B C3B H3BA 108.9 . . ? C4B C3B H3BB 108.9 . . ? C3B C4B H4BA 109.5 . . ? C3B C4B H4BB 109.5 . . ? C3B C4B H4BC 109.5 . . ? H4BA C4B H4BB 109.5 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? H5BA C5B H5BB 107.4 . . ? C6B C5B H5BA 108.4 . . ? C6B C5B H5BB 108.4 . . ? C6B C5B N1B 115.7(3) . . ? N1B C5B H5BA 108.4 . . ? N1B C5B H5BB 108.4 . . ? C5B C6B H6BA 109.7 . . ? C5B C6B H6BB 109.7 . . ? C5B C6B C7B 109.6(3) . . ? H6BA C6B H6BB 108.2 . . ? C7B C6B H6BA 109.7 . . ? C7B C6B H6BB 109.7 . . ? C6B C7B H7BA 109.1 . . ? C6B C7B H7BB 109.1 . . ? H7BA C7B H7BB 107.8 . . ? C8B C7B C6B 112.6(4) . . ? C8B C7B H7BA 109.1 . . ? C8B C7B H7BB 109.1 . . ? C7B C8B H8BA 109.5 . . ? C7B C8B H8BB 109.5 . . ? C7B C8B H8BC 109.5 . . ? H8BA C8B H8BB 109.5 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 109.5 . . ? H13A C13B H13B 107.5 . . ? C14B C13B H13A 108.6 . . ? C14B C13B H13B 108.6 . . ? C14B C13B N1B 114.8(3) . . ? N1B C13B H13A 108.6 . . ? N1B C13B H13B 108.6 . . ? C13B C14B H14A 108.8 . . ? C13B C14B H14B 108.8 . . ? H14A C14B H14B 107.7 . . ? C15B C14B C13B 113.7(3) . . ? C15B C14B H14A 108.8 . . ? C15B C14B H14B 108.8 . . ? C14B C15B H15A 108.6 . . ? C14B C15B H15B 108.6 . . ? C14B C15B C16B 114.8(4) . . ? H15A C15B H15B 107.5 . . ? C16B C15B H15A 108.6 . . ? C16B C15B H15B 108.6 . . ? C15B C16B H16A 109.5 . . ? C15B C16B H16B 109.5 . . ? C15B C16B H16C 109.5 . . ? H16A C16B H16B 109.5 . . ? H16A C16B H16C 109.5 . . ? H16B C16B H16C 109.5 . . ? H9BA C9B H9BB 107.3 . . ? C10B C9B H9BA 108.1 . . ? C10B C9B H9BB 108.1 . . ? C10B C9B N1B 116.9(3) . . ? N1B C9B H9BA 108.1 . . ? N1B C9B H9BB 108.1 . . ? C9B C10B H10A 109.7 . . ? C9B C10B H10B 109.7 . . ? H10A C10B H10B 108.2 . . ? C11B C10B C9B 109.9(3) . . ? C11B C10B H10A 109.7 . . ? C11B C10B H10B 109.7 . . ? C10B C11B H11A 108.8 . . ? C10B C11B H11B 108.8 . . ? H11A C11B H11B 107.6 . . ? C12B C11B C10B 114.0(3) . . ? C12B C11B H11A 108.8 . . ? C12B C11B H11B 108.8 . . ? C11B C12B H12A 109.5 . . ? C11B C12B H12B 109.5 . . ? C11B C12B H12C 109.5 . . ? H12A C12B H12B 109.5 . . ? H12A C12B H12C 109.5 . . ? H12B C12B H12C 109.5 . . ? C1B N1B C5B 110.9(3) . . ? C13B N1B C1B 111.3(3) . . ? C13B N1B C5B 106.6(2) . . ? C13B N1B C9B 110.5(3) . . ? C9B N1B C1B 106.5(2) . . ? C9B N1B C5B 111.0(3) . . ? C3S O1S C1S 122.4(12) . . ? Mo3 O8 Mo2 117.99(10) . . ? Mo1 O6 Mo2 119.74(11) . . ? Mo3 O13 Mo4 98.08(8) . 3_666 ? Mo3 O13 Mo1 162.16(10) . . ? Mo4 O13 Mo3 92.59(7) . . ? Mo4 O13 Mo4 104.89(8) . 3_666 ? Mo4 O13 Mo1 92.66(7) . . ? Mo1 O13 Mo4 97.01(7) . 3_666 ? Mo3 O10 Mo1 105.01(8) . 3_666 ? Mo4 O10 Mo3 107.78(9) . . ? Mo4 O10 Mo1 109.19(9) . 3_666 ? Mo4 O11 Mo2 120.24(10) . 3_666 ? Mo4 O12 Mo3 109.38(9) . 3_666 ? Mo4 O12 Mo1 108.24(9) . . ? Mo1 O12 Mo3 103.87(8) . 3_666 ? O2 Mo2 O8 97.40(10) . . ? O2 Mo2 O6 97.15(10) . . ? O2 Mo2 O11 162.92(9) . 3_666 ? O7 Mo2 O2 104.25(12) . . ? O7 Mo2 O8 104.14(10) . . ? O7 Mo2 O6 105.31(10) . . ? O7 Mo2 O11 92.83(10) . 3_666 ? O8 Mo2 O6 142.62(9) . . ? O8 Mo2 O11 78.25(8) . 3_666 ? O6 Mo2 O11 77.80(9) . 3_666 ? O8 Mo3 O13 78.98(8) . . ? O8 Mo3 O10 147.44(9) . . ? O8 Mo3 O12 83.05(8) . 3_666 ? O8 Mo3 Mo4 120.59(6) . . ? O9 Mo3 O8 99.87(10) . . ? O9 Mo3 O3 104.59(11) . . ? O9 Mo3 O13 161.27(9) . . ? O9 Mo3 O10 100.02(9) . . ? O9 Mo3 O12 89.38(9) . 3_666 ? O9 Mo3 Mo4 135.69(7) . . ? O3 Mo3 O8 101.42(10) . . ? O3 Mo3 O13 93.90(9) . . ? O3 Mo3 O10 98.17(9) . . ? O3 Mo3 O12 164.19(9) . 3_666 ? O3 Mo3 Mo4 85.56(7) . . ? O13 Mo3 O12 71.90(7) . 3_666 ? O13 Mo3 Mo4 41.62(5) . . ? O10 Mo3 O13 73.96(8) . . ? O10 Mo3 O12 71.67(8) . 3_666 ? O10 Mo3 Mo4 35.74(6) . . ? O12 Mo3 Mo4 79.19(5) 3_666 . ? O13 Mo4 O13 75.11(9) . 3_666 ? O13 Mo4 Mo3 85.99(5) 3_666 . ? O13 Mo4 Mo3 45.79(5) . . ? O13 Mo4 Mo1 45.90(5) . . ? O13 Mo4 Mo1 85.27(5) 3_666 . ? O10 Mo4 O13 78.10(8) . 3_666 ? O10 Mo4 O13 78.61(8) . . ? O10 Mo4 Mo3 36.49(6) . . ? O10 Mo4 Mo1 124.49(6) . . ? O11 Mo4 O13 81.00(8) . 3_666 ? O11 Mo4 O13 156.11(9) . . ? O11 Mo4 O10 96.35(9) . . ? O11 Mo4 O12 96.48(9) . . ? O11 Mo4 Mo3 132.82(7) . . ? O11 Mo4 Mo1 132.86(7) . . ? O12 Mo4 O13 78.86(8) . . ? O12 Mo4 O13 77.68(8) . 3_666 ? O12 Mo4 O10 150.35(8) . . ? O12 Mo4 Mo3 124.65(6) . . ? O12 Mo4 Mo1 36.41(6) . . ? O4 Mo4 O13 174.05(9) . 3_666 ? O4 Mo4 O13 98.95(9) . . ? O4 Mo4 O10 100.64(10) . . ? O4 Mo4 O11 104.94(10) . . ? O4 Mo4 O12 101.68(10) . . ? O4 Mo4 Mo3 89.61(8) . . ? O4 Mo4 Mo1 90.77(8) . . ? Mo3 Mo4 Mo1 90.394(9) . . ? O6 Mo1 O13 78.36(8) . . ? O6 Mo1 O10 84.77(8) . 3_666 ? O6 Mo1 O12 147.81(9) . . ? O6 Mo1 Mo4 119.78(6) . . ? O13 Mo1 O10 72.61(7) . 3_666 ? O13 Mo1 Mo4 41.44(5) . . ? O10 Mo1 Mo4 79.46(5) 3_666 . ? O12 Mo1 O13 73.63(8) . . ? O12 Mo1 O10 72.06(8) . 3_666 ? O12 Mo1 Mo4 35.35(6) . . ? O5 Mo1 O6 101.04(10) . . ? O5 Mo1 O13 161.74(9) . . ? O5 Mo1 O10 89.13(9) . 3_666 ? O5 Mo1 O12 100.64(10) . . ? O5 Mo1 O1 103.71(11) . . ? O5 Mo1 Mo4 135.94(8) . . ? O1 Mo1 O6 102.22(10) . . ? O1 Mo1 O13 94.18(9) . . ? O1 Mo1 O10 163.70(9) . 3_666 ? O1 Mo1 O12 95.39(10) . . ? O1 Mo1 Mo4 84.31(8) . . ? C7A I1A C1A 94.96(13) . . ? 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 C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C1S C2S 1.402(17) . ? C1S O1S 1.307(14) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C3S C4S 1.28(2) . ? C3S O1S 1.289(18) . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? C7A C12A 1.392(5) . ? C7A C8A 1.389(5) . ? C7A I1A 2.105(3) . ? C12A C16A 1.498(5) . ? C12A C11A 1.401(5) . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C11A H11C 0.9500 . ? C11A C10A 1.385(5) . ? C10A H10C 0.9500 . ? C10A C9A 1.385(5) . ? C9A C15A 1.514(5) . ? C9A C8A 1.391(5) . ? C15A H15C 0.9800 . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C8A H8A 0.9500 . ? C1A C2A 1.393(5) . ? C1A C6A 1.388(6) . ? C1A I1A 2.131(3) . ? C2A C13A 1.484(6) . ? C2A C3A 1.395(6) . ? C13A H13C 0.9800 . ? C13A H13D 0.9800 . ? C13A H13E 0.9800 . ? C3A H3A 0.9500 . ? C3A C4A 1.380(7) . ? C4A H4A 0.9500 . ? C4A C5A 1.385(7) . ? C14A H14C 0.9800 . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A C5A 1.511(7) . ? C5A C6A 1.387(6) . ? C6A H6A 0.9500 . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C1B C2B 1.516(5) . ? C1B N1B 1.521(4) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C2B C3B 1.497(5) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C3B C4B 1.526(6) . ? C4B H4BA 0.9800 . ? C4B H4BB 0.9800 . ? C4B H4BC 0.9800 . ? C5B H5BA 0.9900 . ? C5B H5BB 0.9900 . ? C5B C6B 1.520(5) . ? C5B N1B 1.527(4) . ? C6B H6BA 0.9900 . ? C6B H6BB 0.9900 . ? C6B C7B 1.531(6) . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C7B C8B 1.500(6) . ? C8B H8BA 0.9800 . ? C8B H8BB 0.9800 . ? C8B H8BC 0.9800 . ? C13B H13A 0.9900 . ? C13B H13B 0.9900 . ? C13B C14B 1.505(5) . ? C13B N1B 1.518(4) . ? C14B H14A 0.9900 . ? C14B H14B 0.9900 . ? C14B C15B 1.484(5) . ? C15B H15A 0.9900 . ? C15B H15B 0.9900 . ? C15B C16B 1.490(7) . ? C16B H16A 0.9800 . ? C16B H16B 0.9800 . ? C16B H16C 0.9800 . ? C9B H9BA 0.9900 . ? C9B H9BB 0.9900 . ? C9B C10B 1.519(5) . ? C9B N1B 1.520(4) . ? C10B H10A 0.9900 . ? C10B H10B 0.9900 . ? C10B C11B 1.517(5) . ? C11B H11A 0.9900 . ? C11B H11B 0.9900 . ? C11B C12B 1.506(5) . ? C12B H12A 0.9800 . ? C12B H12B 0.9800 . ? C12B H12C 0.9800 . ? O2 Mo2 1.725(2) . ? O7 Mo2 1.691(2) . ? O8 Mo2 1.909(2) . ? O8 Mo3 1.908(2) . ? O9 Mo3 1.703(2) . ? O6 Mo2 1.921(2) . ? O6 Mo1 1.893(2) . ? O3 Mo3 1.705(2) . ? O13 Mo3 2.294(2) . ? O13 Mo4 2.357(2) 3_666 ? O13 Mo4 2.125(2) . ? O13 Mo1 2.306(2) . ? O10 Mo3 1.996(2) . ? O10 Mo4 1.961(2) . ? O10 Mo1 2.317(2) 3_666 ? O11 Mo2 2.230(2) 3_666 ? O11 Mo4 1.756(2) . ? O12 Mo3 2.341(2) 3_666 ? O12 Mo4 1.954(2) . ? O12 Mo1 2.005(2) . ? O4 Mo4 1.690(2) . ? O5 Mo1 1.703(2) . ? O1 Mo1 1.714(2) . ? Mo3 Mo4 3.1967(4) . ? Mo4 Mo1 3.2077(4) . ? 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 C2S C1S O1S C3S -174.6(12) . . . . ? C4S C3S O1S C1S 173.5(15) . . . . ? C7A C12A C11A C10A -0.3(5) . . . . ? C12A C7A C8A C9A 0.6(5) . . . . ? C12A C11A C10A C9A -0.2(5) . . . . ? C16A C12A C11A C10A -179.6(3) . . . . ? C11A C10A C9A C15A -178.8(3) . . . . ? C11A C10A C9A C8A 0.9(5) . . . . ? C10A C9A C8A C7A -1.1(5) . . . . ? C15A C9A C8A C7A 178.6(3) . . . . ? C8A C7A C12A C16A 179.4(3) . . . . ? C8A C7A C12A C11A 0.1(5) . . . . ? C1A C2A C3A C4A -2.7(6) . . . . ? C2A C1A C6A C5A -1.6(6) . . . . ? C2A C3A C4A C5A 0.2(7) . . . . ? C13A C2A C3A C4A 175.2(4) . . . . ? C3A C4A C5A C14A -175.9(5) . . . . ? C3A C4A C5A C6A 1.8(7) . . . . ? C4A C5A C6A C1A -1.1(6) . . . . ? C14A C5A C6A C1A 176.5(5) . . . . ? C6A C1A C2A C13A -174.4(4) . . . . ? C6A C1A C2A C3A 3.5(6) . . . . ? C1B C2B C3B C4B 178.9(4) . . . . ? C2B C1B N1B C5B 55.1(4) . . . . ? C2B C1B N1B C13B -63.5(4) . . . . ? C2B C1B N1B C9B 176.0(3) . . . . ? C5B C6B C7B C8B 177.3(4) . . . . ? C6B C5B N1B C1B 54.2(4) . . . . ? C6B C5B N1B C13B 175.6(3) . . . . ? C6B C5B N1B C9B -64.1(4) . . . . ? C13B C14B C15B C16B -179.4(5) . . . . ? C14B C13B N1B C1B -55.2(4) . . . . ? C14B C13B N1B C5B -176.3(4) . . . . ? C14B C13B N1B C9B 63.0(4) . . . . ? C9B C10B C11B C12B 179.1(3) . . . . ? C10B C9B N1B C1B 176.2(3) . . . . ? C10B C9B N1B C5B -62.9(4) . . . . ? C10B C9B N1B C13B 55.1(4) . . . . ? N1B C1B C2B C3B 166.6(3) . . . . ? N1B C5B C6B C7B -166.9(3) . . . . ? N1B C13B C14B C15B 175.4(4) . . . . ? N1B C9B C10B C11B 179.4(3) . . . . ? Mo2 O6 Mo1 O13 19.83(11) . . . . ? Mo2 O6 Mo1 O10 93.12(12) . . . 3_666 ? Mo2 O6 Mo1 O12 49.7(2) . . . . ? Mo2 O6 Mo1 O5 -178.80(13) . . . . ? Mo2 O6 Mo1 O1 -71.98(14) . . . . ? Mo2 O6 Mo1 Mo4 18.43(15) . . . . ? Mo2 O11 Mo4 O13 0.67(10) 3_666 . . 3_666 ? Mo2 O11 Mo4 O13 1.4(3) 3_666 . . . ? Mo2 O11 Mo4 O10 77.50(12) 3_666 . . . ? Mo2 O11 Mo4 O12 -75.71(12) 3_666 . . . ? Mo2 O11 Mo4 O4 -179.67(12) 3_666 . . . ? Mo2 O11 Mo4 Mo3 76.58(13) 3_666 . . . ? Mo2 O11 Mo4 Mo1 -74.21(14) 3_666 . . . ? I1A C7A C12A C16A 0.2(4) . . . . ? I1A C7A C12A C11A -179.0(2) . . . . ? I1A C7A C8A C9A 179.7(2) . . . . ? I1A C1A C2A C13A 2.3(5) . . . . ? I1A C1A C2A C3A -179.8(3) . . . . ? I1A C1A C6A C5A -178.4(3) . . . . ?