#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:54:43 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294481 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571981.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_1571981 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 '2(C16 H36 N), 2(C16 H18 I), Mo8 O26' _chemical_formula_sum 'C64 H108 I2 Mo8 N2 O26' _chemical_formula_weight 2342.84 _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 110.5660(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 15.7278(3) _cell_length_b 16.3027(3) _cell_length_c 18.7455(3) _cell_measurement_reflns_used 9915 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.4625 _cell_measurement_theta_min 2.4389 _cell_volume 4500.13(14) _computing_cell_refinement 'SAINT (Bruker-AXS, 2016)' _computing_data_collection 'APEX3 (Bruker-AXS, 2016)' _computing_data_reduction 'SAINT (Bruker-AXS, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector PIXEL _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON III area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'Incoatec HELIOS multilayer mirrors' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_unetI/netI 0.0275 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 83912 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 30.538 _diffrn_reflns_theta_min 2.439 _diffrn_source 'Incoatec IuS3.0 microfocus X-ray tube' _exptl_absorpt_coefficient_mu 1.829 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6435 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.729 _exptl_crystal_description block _exptl_crystal_F_000 2312 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.435 _refine_diff_density_min -0.482 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 463 _refine_ls_number_reflns 13758 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0311 _refine_ls_R_factor_gt 0.0225 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+2.0609P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.0479 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11673 _reflns_number_total 13758 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01695e2.cif _cod_data_source_block 1_a_sq _cod_depositor_comments 'Adding full bibliography for 1571977--1571981.cif.' _cod_database_code 1571981 _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 0.868 _shelx_estimated_absorpt_t_min 0.838 _olex2_refinement_description ; 1.a Secondary CH2 refined with riding coordinates: C1B(H1BA,H1BB), C5B(H5BA,H5BB), C9B(H9B1,H9B2), C6B(H6BA,H6BB), C15B(H15D, H15E), C13B(H13A,H13B), C11B(H11B,H11C), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C10B(H10A,H10B), C14B(H14D,H14E), C7B(H7BA,H7BB) 1.b Me refined with riding coordinates: C8B(H8BA,H8BB,H8BC), C12B(H12A,H12B,H12C), C14A(H14A,H14B,H14C), C16B(H16D, H16E,H16F), C4B(H4BA,H4BB,H4BC) 1.c Aromatic/amide H refined with riding coordinates: C8A(H8AA), C3A(H3AA), C6A(H6AA), C11A(H11A), C10A(H10C), C4A(H4AA) 1.d Idealised Me refined as rotating group: C15A(H15A,H15B,H15C), C13A(H13C,H13D,H13E), C16A(H16A,H16B,H16C) ; _shelx_res_file ; TITL 1_a.res in P2(1)/c 1_a_sq.res created by SHELXL-2017/1 at 10:19:09 on 05-Apr-2023 REM Old TITL 1 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.073, Rweak 0.003, Alpha 0.034, Orientation as input REM Formula found by SHELXT: C36 O13 Mo4 I CELL 0.71073 15.7278 16.3027 18.7455 90 110.566 90 ZERR 2 0.0003 0.0003 0.0003 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O Mo I N UNIT 128 216 52 16 4 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.15 L.S. 10 PLAN 20 OMIT 0 OMIT 0 1 1 OMIT -1 1 1 OMIT 0 0 2 OMIT -1 0 2 OMIT -5 0 6 SIZE 0.10 0.10 0.08 BOND $H fmap 2 acta 51 ABIN WGHT 0.017100 2.060900 FVAR 0.19553 C1B 1 0.501116 0.414916 0.189491 11.00000 0.03012 0.03176 = 0.03478 -0.01335 0.01393 -0.00310 AFIX 23 H1BA 2 0.469461 0.430221 0.224812 11.00000 -1.20000 H1BB 2 0.553566 0.452402 0.199589 11.00000 -1.20000 AFIX 0 C8A 1 1.020512 0.551471 0.650838 11.00000 0.02364 0.02593 = 0.02571 -0.00138 0.01090 -0.00301 AFIX 43 H8AA 2 1.006243 0.537690 0.694581 11.00000 -1.20000 AFIX 0 C5B 1 0.588616 0.300715 0.157782 11.00000 0.03008 0.02985 = 0.03359 -0.01420 0.01842 -0.00597 AFIX 23 H5BA 2 0.544431 0.292662 0.105575 11.00000 -1.20000 H5BB 2 0.617121 0.246922 0.176140 11.00000 -1.20000 AFIX 0 C9B 1 0.598544 0.330932 0.292361 11.00000 0.02781 0.03330 = 0.02852 -0.01263 0.01090 -0.00714 AFIX 23 H9B1 2 0.643477 0.375323 0.298334 11.00000 -1.20000 H9B2 2 0.560555 0.346766 0.322505 11.00000 -1.20000 AFIX 0 C1A 1 0.888787 0.756260 0.637294 11.00000 0.02050 0.02306 = 0.02245 -0.00470 0.00864 -0.00117 C9A 1 1.101777 0.525478 0.644314 11.00000 0.02322 0.02716 = 0.03535 -0.00210 0.00996 -0.00122 C3A 1 0.882029 0.897712 0.613788 11.00000 0.03735 0.02505 = 0.03186 0.00024 0.01274 0.00101 AFIX 43 H3AA 2 0.852831 0.944290 0.585148 11.00000 -1.20000 AFIX 0 C15A 1 1.169011 0.474886 0.706087 11.00000 0.03004 0.04261 = 0.04684 0.00380 0.01102 0.01054 AFIX 137 H15A 2 1.183085 0.502779 0.755206 11.00000 -1.50000 H15B 2 1.224816 0.468151 0.694659 11.00000 -1.50000 H15C 2 1.142777 0.420885 0.708496 11.00000 -1.50000 AFIX 0 C6B 1 0.662023 0.359732 0.153961 11.00000 0.03582 0.02964 = 0.04148 -0.01016 0.02225 -0.00690 AFIX 23 H6BA 2 0.634026 0.412342 0.131146 11.00000 -1.20000 H6BB 2 0.705129 0.370929 0.206007 11.00000 -1.20000 AFIX 0 C15B 1 0.318429 0.227707 0.217635 11.00000 0.03191 0.03843 = 0.04469 -0.01855 0.02143 -0.00877 AFIX 23 H15D 2 0.335087 0.169292 0.216461 11.00000 -1.20000 H15E 2 0.282380 0.244551 0.164907 11.00000 -1.20000 AFIX 0 C13B 1 0.461141 0.266618 0.196794 11.00000 0.02883 0.03399 = 0.03594 -0.01793 0.01710 -0.01323 AFIX 23 H13A 2 0.487838 0.210917 0.206294 11.00000 -1.20000 H13B 2 0.420630 0.269011 0.142757 11.00000 -1.20000 AFIX 0 C7A 1 0.960914 0.597537 0.592918 11.00000 0.01752 0.02221 = 0.02749 -0.00468 0.01129 -0.00396 C6A 1 0.969124 0.765420 0.699147 11.00000 0.02268 0.02970 = 0.02751 -0.00465 0.00318 0.00399 AFIX 43 H6AA 2 0.997885 0.718937 0.728207 11.00000 -1.20000 AFIX 0 C13A 1 0.752171 0.812164 0.529252 11.00000 0.02880 0.03462 = 0.03616 0.00456 -0.00160 0.00139 AFIX 137 H13C 2 0.758335 0.772046 0.492438 11.00000 -1.50000 H13D 2 0.733839 0.865227 0.503949 11.00000 -1.50000 H13E 2 0.706018 0.793259 0.549537 11.00000 -1.50000 AFIX 0 C2A 1 0.841978 0.821339 0.593672 11.00000 0.02400 0.02775 = 0.02312 -0.00156 0.00777 0.00010 C5A 1 1.007122 0.842929 0.718233 11.00000 0.02618 0.03733 = 0.03542 -0.01472 0.00453 -0.00106 C11A 1 1.058622 0.594415 0.522657 11.00000 0.03012 0.03927 = 0.03599 -0.00037 0.02173 -0.00456 AFIX 43 H11A 2 1.073373 0.608931 0.479311 11.00000 -1.20000 AFIX 0 C16A 1 0.910989 0.671824 0.464677 11.00000 0.03791 0.04129 = 0.03202 0.00717 0.01747 0.00083 AFIX 137 H16A 2 0.850749 0.646292 0.447811 11.00000 -1.50000 H16B 2 0.932572 0.675183 0.421671 11.00000 -1.50000 H16C 2 0.907256 0.727120 0.483870 11.00000 -1.50000 AFIX 0 C8B 1 0.789497 0.375441 0.102032 11.00000 0.06246 0.05236 = 0.07948 -0.02057 0.05226 -0.02385 AFIX 33 H8BA 2 0.819323 0.348250 0.070512 11.00000 -1.50000 H8BB 2 0.765483 0.428601 0.079469 11.00000 -1.50000 H8BC 2 0.833613 0.383851 0.153488 11.00000 -1.50000 AFIX 0 C11B 1 0.748139 0.249275 0.329819 11.00000 0.04142 0.05027 = 0.05443 -0.00165 0.01342 0.00319 AFIX 23 H11B 2 0.748015 0.241519 0.277403 11.00000 -1.20000 H11C 2 0.779010 0.301874 0.349336 11.00000 -1.20000 AFIX 0 C12B 1 0.800643 0.179864 0.379760 11.00000 0.05868 0.06715 = 0.05714 0.00017 0.01125 0.01755 AFIX 33 H12A 2 0.862872 0.179276 0.379575 11.00000 -1.50000 H12B 2 0.802002 0.187881 0.431961 11.00000 -1.50000 H12C 2 0.771014 0.127540 0.360044 11.00000 -1.50000 AFIX 0 C14A 1 1.094132 0.854300 0.784988 11.00000 0.04209 0.05529 = 0.05959 -0.02739 -0.01385 -0.00363 AFIX 33 H14A 2 1.115012 0.801078 0.809076 11.00000 -1.50000 H14B 2 1.140524 0.877777 0.767227 11.00000 -1.50000 H14C 2 1.083456 0.891442 0.822083 11.00000 -1.50000 AFIX 0 C3B 1 0.413867 0.520641 0.095451 11.00000 0.06588 0.06317 = 0.04141 -0.00176 0.01204 0.01972 AFIX 23 H3BA 2 0.365857 0.526634 0.044699 11.00000 -1.20000 H3BB 2 0.388411 0.539890 0.133873 11.00000 -1.20000 AFIX 0 C2B 1 0.437330 0.429699 0.109458 11.00000 0.04402 0.05115 = 0.04026 -0.01247 0.00537 0.00176 AFIX 23 H2BA 2 0.380903 0.397840 0.100353 11.00000 -1.20000 H2BB 2 0.465810 0.410320 0.073079 11.00000 -1.20000 AFIX 0 C10B 1 0.650183 0.253652 0.327601 11.00000 0.04329 0.03370 = 0.03558 -0.00770 0.01606 -0.00485 AFIX 23 H10A 2 0.616684 0.205764 0.298697 11.00000 -1.20000 H10B 2 0.650647 0.248829 0.380382 11.00000 -1.20000 AFIX 0 C12A 1 0.976079 0.620962 0.527141 11.00000 0.02315 0.02583 = 0.02995 -0.00250 0.01309 -0.00434 C10A 1 1.119276 0.547768 0.579312 11.00000 0.02435 0.03623 = 0.04384 -0.00402 0.01892 -0.00259 AFIX 43 H10C 2 1.174283 0.530504 0.573711 11.00000 -1.20000 AFIX 0 C4A 1 0.962572 0.908645 0.673739 11.00000 0.03607 0.02849 = 0.03880 -0.01457 0.01315 -0.00740 AFIX 43 H4AA 2 0.987990 0.962049 0.684767 11.00000 -1.20000 AFIX 0 C14B 1 0.403957 0.278901 0.246517 11.00000 0.03452 0.04166 = 0.04175 -0.01981 0.02352 -0.01399 AFIX 23 H14D 2 0.439613 0.263051 0.299624 11.00000 -1.20000 H14E 2 0.387592 0.337560 0.246323 11.00000 -1.20000 AFIX 0 C7B 1 0.712350 0.322321 0.106091 11.00000 0.04198 0.03356 = 0.04420 -0.01124 0.02751 -0.00840 AFIX 23 H7BA 2 0.736970 0.268306 0.127782 11.00000 -1.20000 H7BB 2 0.668882 0.313029 0.053809 11.00000 -1.20000 AFIX 0 C16B 1 0.260958 0.237051 0.267357 11.00000 0.03994 0.04298 = 0.05664 -0.01825 0.03045 -0.01104 AFIX 33 H16D 2 0.206315 0.203097 0.246935 11.00000 -1.50000 H16E 2 0.296055 0.219435 0.319394 11.00000 -1.50000 H16F 2 0.243374 0.294657 0.267867 11.00000 -1.50000 AFIX 0 C4B 1 0.492462 0.575522 0.098694 11.00000 0.09961 0.05596 = 0.05261 0.01054 0.02697 0.01235 AFIX 33 H4BA 2 0.471346 0.632399 0.089121 11.00000 -1.50000 H4BB 2 0.539828 0.571538 0.149214 11.00000 -1.50000 H4BC 2 0.517227 0.558254 0.059851 11.00000 -1.50000 AFIX 0 O6 3 0.669731 0.443477 0.424498 11.00000 0.01784 0.02006 = 0.01770 -0.00134 0.00912 0.00102 O9 3 0.619478 0.427123 0.731126 11.00000 0.02396 0.03346 = 0.01794 0.00531 0.00653 0.00151 O1 3 0.686233 0.613346 0.442088 11.00000 0.01994 0.02336 = 0.02131 -0.00109 0.00799 -0.00548 O13 3 0.593763 0.499297 0.521273 11.00000 0.01461 0.01761 = 0.01468 0.00009 0.00557 -0.00119 O3 3 0.713204 0.539931 0.682909 11.00000 0.01801 0.02731 = 0.02239 -0.00416 0.00634 -0.00330 O11 3 0.420435 0.661137 0.519997 11.00000 0.01912 0.01676 = 0.02129 -0.00086 0.00935 0.00011 O4 3 0.605474 0.671943 0.563395 11.00000 0.02237 0.02089 = 0.02239 -0.00368 0.00922 -0.00632 O2 3 0.798798 0.475670 0.564554 11.00000 0.01686 0.02463 = 0.02242 0.00046 0.00584 -0.00162 O7 3 0.771956 0.317847 0.519713 11.00000 0.02212 0.02359 = 0.02998 0.00219 0.01194 0.00398 O5 3 0.576244 0.551714 0.308829 11.00000 0.02329 0.02502 = 0.01744 -0.00077 0.00943 -0.00427 O10 3 0.523731 0.545884 0.620918 11.00000 0.01602 0.01840 = 0.01292 -0.00147 0.00556 -0.00189 O12 3 0.501718 0.605154 0.420143 11.00000 0.01535 0.01623 = 0.01558 0.00148 0.00591 -0.00050 O8 3 0.687003 0.383472 0.617989 11.00000 0.01612 0.02043 = 0.01908 0.00305 0.00598 0.00256 MO4 4 0.518564 0.604852 0.528470 11.00000 0.01467 0.01350 = 0.01380 -0.00128 0.00572 -0.00211 MO3 4 0.628029 0.468673 0.650835 11.00000 0.01414 0.01999 = 0.01306 0.00030 0.00402 -0.00060 MO1 4 0.602712 0.542729 0.404740 11.00000 0.01446 0.01715 = 0.01413 0.00009 0.00649 -0.00231 MO2 4 0.715159 0.403510 0.527498 11.00000 0.01414 0.01730 = 0.01834 0.00055 0.00643 0.00064 I1A 5 0.840548 0.635105 0.609005 11.00000 0.01777 0.02282 = 0.02439 -0.00216 0.00903 -0.00265 N1B 6 0.537395 0.328073 0.208700 11.00000 0.02688 0.02828 = 0.02969 -0.01343 0.01363 -0.00716 HKLF 4 REM 1_a.res in P2(1)/c REM R1 = 0.0225 for 11673 Fo > 4sig(Fo) and 0.0311 for all 13758 data REM 463 parameters refined using 0 restraints END WGHT 0.0171 2.0657 REM Highest difference peak 0.435, deepest hole -0.482, 1-sigma level 0.085 Q1 1 0.4375 0.6212 0.5126 11.00000 0.05 0.43 Q2 1 0.6414 0.4863 0.4188 11.00000 0.05 0.39 Q3 1 0.4170 0.3701 0.0925 11.00000 0.05 0.37 Q4 1 0.5070 0.5946 0.4604 11.00000 0.05 0.36 Q5 1 1.1101 0.9047 0.7971 11.00000 0.05 0.36 Q6 1 0.7608 0.4533 0.5809 11.00000 0.05 0.36 Q7 1 0.8382 0.6028 0.6606 11.00000 0.05 0.36 Q8 1 0.6812 0.4175 0.4557 11.00000 0.05 0.35 Q9 1 0.4670 0.6672 0.5385 11.00000 0.05 0.35 Q10 1 0.9883 0.5726 0.6214 11.00000 0.05 0.35 Q11 1 0.8728 0.7872 0.6003 11.00000 0.05 0.35 Q12 1 1.1604 0.8153 0.7864 11.00000 0.05 0.35 Q13 1 0.5999 0.5108 0.6395 11.00000 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32.00 14 -5 0 690.43 30.40 14 5 0 768.82 33.30 -14 5 0 792.22 39.70 14 5 0 670.63 31.50 -15 -5 0 26.20 6.60 15 -5 0 38.80 9.20 -15 -5 0 12.70 5.70 15 -5 0 41.20 9.70 15 5 0 18.80 6.70 15 5 0 19.70 7.70 -16 -5 0 106.49 11.20 16 -5 0 102.99 15.80 -16 -5 0 83.19 12.80 16 -5 0 92.39 14.60 16 5 0 90.59 13.90 16 5 0 124.99 17.80 -17 -5 0 72.09 12.60 17 -5 0 69.89 14.40 17 -5 0 65.49 12.10 -17 -5 0 62.39 9.80 17 5 0 84.69 15.60 -18 -5 0 433.56 22.70 -18 -5 0 449.36 28.50 18 -5 0 449.46 28.70 18 5 0 439.66 29.60 -19 -5 0 84.59 16.10 -19 -5 0 90.49 13.00 19 -5 0 87.09 16.80 19 5 0 66.99 15.30 20 -5 0 61.59 12.60 -20 -5 0 75.29 13.00 20 5 0 123.59 20.00 0 -6 0 862.11 22.20 0 -6 0 818.62 22.00 0 -6 0 843.62 21.70 0 6 0 819.72 21.90 0 6 0 826.12 21.40 -1 -6 0 355.16 12.60 1 -6 0 345.17 12.10 -1 -6 0 351.46 12.40 1 -6 0 344.47 12.50 1 -6 0 376.76 13.10 -1 -6 0 357.56 13.00 -1 6 0 348.37 12.10 1 6 0 322.37 12.40 -1 6 0 365.66 12.80 -1 6 0 366.66 12.60 1 6 0 327.67 12.20 -2 -6 0 354.46 12.40 -2 -6 0 337.47 12.70 2 -6 0 362.66 12.50 2 -6 0 341.97 12.60 -2 -6 0 336.47 13.00 -2 6 0 342.17 12.60 2 6 0 346.07 11.90 2 6 0 367.36 15.30 -2 6 0 332.87 12.50 2 6 0 361.06 12.90 -2 6 0 329.37 11.90 -3 -6 0 134.29 8.10 3 -6 0 132.99 7.40 -3 -6 0 132.99 7.20 3 -6 0 122.39 7.60 3 -6 0 132.09 7.70 -3 6 0 115.49 6.80 3 6 0 119.59 7.50 3 6 0 122.69 6.80 3 6 0 141.79 8.30 -3 6 0 137.29 7.70 -3 6 0 122.99 7.40 4 -6 0 2662.33 54.39 -4 -6 0 2627.14 53.29 -4 -6 0 2627.94 56.39 4 -6 0 2669.23 55.09 4 -6 0 2696.93 55.79 -4 -6 0 2626.84 55.69 4 6 0 2659.83 53.19 4 6 0 2700.53 56.69 4 6 0 2666.73 55.79 -4 6 0 2625.74 54.89 -4 6 0 2575.24 53.39 -5 -6 0 3643.34 70.59 5 -6 0 3688.73 72.29 5 -6 0 3604.34 72.69 -5 -6 0 3740.83 77.19 5 -6 0 3724.13 73.39 -5 -6 0 3539.85 74.19 5 6 0 3727.03 74.89 5 6 0 3638.24 70.49 -5 6 0 3576.94 72.49 -5 6 0 3697.93 71.49 -5 6 0 3553.34 72.69 -6 -6 0 96.59 7.80 6 -6 0 95.59 7.30 -6 -6 0 83.39 7.70 6 -6 0 83.89 7.00 6 -6 0 93.89 7.60 -6 -6 0 87.69 6.40 -6 6 0 88.99 7.30 6 6 0 95.79 6.60 6 6 0 99.79 8.10 -6 6 0 84.59 6.60 -6 6 0 92.99 7.40 -7 -6 0 1.50 1.80 -7 -6 0 2.90 1.60 7 -6 0 -1.30 1.70 -7 -6 0 -0.70 1.90 7 -6 0 1.20 1.90 7 -6 0 -0.50 1.40 -7 6 0 1.20 1.90 -7 6 0 0.00 2.10 -7 6 0 1.30 2.20 7 6 0 3.00 2.50 7 6 0 0.40 1.90 -8 -6 0 37.20 6.40 -8 -6 0 36.50 5.60 -8 -6 0 43.10 7.10 8 -6 0 47.50 7.40 8 -6 0 36.90 6.00 8 -6 0 29.00 5.20 -8 6 0 48.90 7.40 -8 6 0 31.00 5.10 -8 6 0 58.59 7.60 8 6 0 44.70 7.70 -9 -6 0 78.59 10.60 -9 -6 0 63.89 9.10 -9 -6 0 56.99 6.10 9 -6 0 51.99 9.10 9 -6 0 56.79 8.00 -9 6 0 63.89 7.00 -9 6 0 51.19 7.30 9 6 0 32.40 5.50 9 6 0 39.10 6.60 -9 6 0 55.89 7.20 -10 -6 0 164.28 12.40 -10 -6 0 187.88 11.00 10 -6 0 167.18 12.10 10 -6 0 168.58 12.50 -10 -6 0 176.68 13.10 -10 6 0 164.88 11.80 10 6 0 175.18 13.00 -10 6 0 180.38 11.70 -10 6 0 184.78 12.90 10 6 0 176.28 13.40 11 -6 0 6.10 3.30 11 -6 0 6.50 4.50 -11 -6 0 8.80 3.90 -11 -6 0 5.40 2.60 11 6 0 9.90 5.30 11 6 0 3.00 3.90 -11 6 0 6.60 4.60 -11 6 0 8.60 4.10 -12 -6 0 195.48 12.20 12 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12.70 0 -7 0 0.30 1.20 0 -7 0 1.20 1.20 0 -7 0 2.50 1.50 0 7 0 1.70 1.30 0 7 0 3.60 1.60 1 -7 0 4.20 1.90 -1 -7 0 2.30 1.50 1 -7 0 4.40 1.60 -1 -7 0 4.20 1.90 1 -7 0 9.00 2.80 -1 -7 0 1.70 1.50 1 7 0 2.40 1.60 -1 7 0 3.70 1.80 1 7 0 4.00 1.40 1 7 0 4.30 1.90 -1 7 0 4.00 1.90 -2 -7 0 293.97 12.20 2 -7 0 268.57 12.10 2 -7 0 269.17 11.70 2 -7 0 284.07 11.50 -2 -7 0 255.07 11.90 -2 -7 0 273.97 11.40 2 7 0 259.27 10.90 2 7 0 259.67 11.50 -2 7 0 292.37 12.10 -2 7 0 267.17 11.50 -2 7 0 266.47 11.10 3 -7 0 887.91 24.60 3 -7 0 890.51 25.10 -3 -7 0 908.51 24.00 -3 -7 0 912.11 25.30 3 -7 0 905.11 24.20 -3 -7 0 846.82 25.30 -3 7 0 934.91 25.00 -3 7 0 876.41 23.60 -3 7 0 865.51 24.60 3 7 0 916.81 25.30 3 7 0 836.72 23.00 3 7 0 850.71 25.20 4 -7 0 307.57 13.20 4 -7 0 316.57 12.90 -4 -7 0 303.27 14.00 -4 -7 0 321.47 12.80 4 -7 0 332.17 14.00 -4 -7 0 311.37 13.70 4 7 0 298.37 12.10 -4 7 0 305.97 13.10 4 7 0 306.77 13.50 -4 7 0 292.47 12.30 4 7 0 272.57 13.20 -4 7 0 305.17 13.10 5 -7 0 94.19 7.40 -5 -7 0 101.89 6.90 5 -7 0 79.99 6.80 -5 -7 0 84.39 7.20 5 7 0 90.79 6.50 -5 7 0 80.29 6.80 5 7 0 83.89 7.50 5 7 0 80.69 7.20 -5 7 0 86.29 6.70 -5 7 0 89.29 7.30 6 -7 0 90.09 7.60 -6 -7 0 84.69 7.60 6 -7 0 82.99 7.10 -6 -7 0 82.69 7.80 -6 -7 0 76.99 6.30 6 -7 0 82.49 7.20 -6 7 0 72.39 6.50 6 7 0 89.29 8.00 6 7 0 86.69 6.60 -6 7 0 90.99 7.50 6 7 0 94.59 8.30 -6 7 0 86.89 7.60 7 -7 0 827.72 26.10 -7 -7 0 827.32 24.00 -7 -7 0 765.02 26.80 7 -7 0 799.62 25.40 7 -7 0 818.52 26.00 -7 -7 0 819.72 26.90 -7 7 0 768.32 25.50 -7 7 0 786.22 24.40 7 7 0 825.92 27.10 -7 7 0 802.22 25.70 7 7 0 798.82 27.30 8 -7 0 1469.45 40.30 -8 -7 0 1591.04 42.50 8 -7 0 1531.85 45.10 -8 -7 0 1573.94 43.00 -8 -7 0 1539.85 37.90 8 -7 0 1561.14 40.80 -8 7 0 1598.64 41.40 -8 7 0 1493.15 38.70 8 7 0 1540.45 42.90 -8 7 0 1548.05 40.30 8 7 0 1456.65 41.40 9 -7 0 1747.93 46.50 -9 -7 0 1770.02 43.30 -9 -7 0 1770.02 48.50 9 -7 0 1833.82 47.00 -9 -7 0 1833.42 48.60 9 -7 0 1815.92 46.70 9 7 0 1861.01 49.80 -9 7 0 1798.62 46.20 -9 7 0 1838.52 47.20 -9 7 0 1789.72 44.70 -10 -7 0 5.40 3.50 -10 -7 0 15.90 5.70 -10 -7 0 12.80 4.00 10 -7 0 2.10 3.60 10 -7 0 7.10 3.40 10 7 0 6.20 3.70 -10 7 0 13.70 4.40 10 7 0 14.90 5.10 -10 7 0 10.40 3.90 -11 -7 0 31.00 7.10 11 -7 0 38.70 7.90 -11 -7 0 36.70 8.00 11 -7 0 47.20 8.80 -11 -7 0 30.70 5.70 -11 7 0 32.50 6.80 11 7 0 25.20 7.60 -11 7 0 54.09 9.20 11 7 0 41.00 8.50 -12 -7 0 0.70 5.10 12 -7 0 1.20 4.20 -12 -7 0 0.60 3.70 -12 -7 0 0.50 2.20 12 -7 0 -2.70 3.00 12 7 0 -2.70 3.70 -12 7 0 -3.70 3.90 -12 7 0 1.70 3.70 12 7 0 -1.30 4.80 -13 -7 0 39.70 7.20 13 -7 0 35.10 7.30 13 -7 0 44.20 8.50 -13 -7 0 32.80 8.40 -13 7 0 43.20 8.60 13 7 0 61.99 11.40 13 7 0 48.40 10.00 14 -7 0 37.80 8.80 -14 -7 0 58.69 10.00 -14 -7 0 59.99 9.00 14 -7 0 44.80 9.50 14 7 0 50.99 11.10 14 7 0 35.80 8.60 -14 7 0 50.99 9.60 15 -7 0 -7.70 6.30 -15 -7 0 -2.90 3.60 -15 -7 0 3.80 5.10 15 -7 0 2.20 4.90 -15 7 0 -0.40 5.50 15 7 0 4.60 6.20 16 -7 0 234.38 23.10 16 -7 0 239.28 21.60 -16 -7 0 239.78 20.10 -16 -7 0 273.27 17.10 -16 7 0 277.37 20.90 16 7 0 231.18 20.80 17 -7 0 783.92 36.90 17 -7 0 785.72 42.50 -17 -7 0 716.73 29.60 -17 -7 0 685.53 35.40 17 7 0 747.43 37.60 18 -7 0 822.82 39.20 -18 -7 0 751.32 39.50 -18 -7 0 815.62 32.70 18 7 0 866.11 42.10 -19 -7 0 51.09 10.40 19 -7 0 75.09 15.80 -19 -7 0 47.90 16.50 19 7 0 51.59 13.70 20 -7 0 137.79 21.50 -20 -7 0 97.79 14.30 20 7 0 116.99 20.70 0 -8 0 340.97 13.50 0 -8 0 330.37 13.80 0 -8 0 311.77 13.40 0 8 0 311.57 12.80 0 8 0 298.57 13.20 0 8 0 305.57 12.80 1 -8 0 396.56 14.90 -1 -8 0 395.46 15.10 -1 -8 0 413.66 16.00 -1 -8 0 421.26 15.50 1 -8 0 383.46 15.20 1 8 0 403.26 14.70 -1 8 0 405.16 15.50 -1 8 0 397.16 15.00 1 8 0 412.06 15.30 -1 8 0 416.96 15.10 1 8 0 411.26 15.80 -2 -8 0 89.69 7.40 -2 -8 0 94.09 7.10 2 -8 0 97.89 7.30 2 -8 0 88.39 7.40 2 -8 0 89.29 6.70 -2 8 0 96.59 7.00 2 8 0 91.09 7.00 -2 8 0 90.39 7.00 2 8 0 83.29 6.30 -2 8 0 95.19 6.90 2 8 0 99.49 7.60 3 -8 0 566.14 22.50 3 -8 0 526.85 18.60 -3 -8 0 548.75 18.20 -3 -8 0 550.54 19.10 -3 -8 0 538.35 19.50 3 -8 0 521.65 18.00 -3 8 0 470.15 17.70 3 8 0 529.85 17.40 3 8 0 527.95 18.80 -3 8 0 544.95 18.70 3 8 0 548.85 19.50 -3 8 0 535.45 17.90 4 -8 0 48.40 5.40 -4 -8 0 37.90 6.00 -4 -8 0 54.99 5.90 -4 -8 0 65.59 5.70 4 -8 0 33.50 4.90 4 -8 0 48.70 6.80 4 8 0 62.99 7.80 -4 8 0 45.40 6.00 -4 8 0 57.09 7.20 -4 8 0 50.99 5.30 4 8 0 60.19 8.00 -5 -8 0 443.76 18.50 -5 -8 0 427.96 16.20 -5 -8 0 462.25 18.40 5 -8 0 458.55 18.20 5 -8 0 425.16 16.80 5 -8 0 434.46 17.40 -5 8 0 412.56 17.00 5 8 0 428.26 16.10 -5 8 0 459.85 16.80 -5 8 0 443.66 17.30 5 8 0 450.95 18.10 5 8 0 462.15 18.80 6 -8 0 1534.05 39.40 -6 -8 0 1528.85 41.30 -6 -8 0 1481.65 37.20 6 -8 0 1536.15 38.90 6 -8 0 1522.45 39.80 6 8 0 1512.75 40.30 6 8 0 1453.95 36.80 -6 8 0 1545.25 37.90 -6 8 0 1511.65 39.20 6 8 0 1598.64 41.90 -6 8 0 1515.65 39.20 7 -8 0 49.00 7.60 7 -8 0 44.10 6.80 -7 -8 0 60.99 7.70 7 -8 0 44.60 6.90 -7 -8 0 33.30 5.50 -7 -8 0 52.69 8.50 -7 8 0 51.89 7.60 -7 8 0 51.89 7.90 7 8 0 30.40 5.10 -7 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89.29 16.30 1 -21 -9 68.29 12.90 -1 -21 9 65.99 14.40 1 21 -9 70.79 14.50 0 -21 -9 86.89 12.70 0 -21 9 105.69 16.10 0 -21 9 123.19 22.50 0 21 -9 86.89 17.50 1 -21 9 20.40 9.90 -1 -21 -9 22.00 9.10 1 -21 9 16.40 9.90 -2 -21 -9 26.70 8.40 2 -21 9 36.10 10.60 2 -21 9 33.40 10.90 -3 -21 -9 -2.50 7.20 3 -21 9 -2.50 9.90 3 -21 9 26.90 12.60 22 0 -10 44.00 10.80 21 0 -10 501.75 29.00 20 0 -10 752.22 34.80 19 0 -10 453.15 25.40 -19 0 10 412.06 25.20 -18 0 10 350.16 18.30 18 0 -10 413.46 23.40 18 0 -10 384.06 22.60 17 0 -10 100.19 13.70 17 0 -10 100.49 13.20 -17 0 10 104.49 10.40 16 0 -10 225.88 15.30 -16 0 10 189.58 11.90 16 0 -10 191.08 14.60 -15 0 10 354.26 15.30 15 0 -10 386.86 19.30 15 0 -10 351.06 21.30 14 0 -10 36.90 7.00 14 0 -10 39.80 7.10 -14 0 10 41.20 5.90 -13 0 10 6.20 2.80 13 0 -10 5.70 3.30 13 0 -10 3.90 2.80 12 0 -10 2410.86 54.69 12 0 -10 2439.46 55.39 -12 0 10 2434.66 49.10 -11 0 10 1997.40 40.30 11 0 -10 2004.50 45.60 11 0 -10 2015.80 46.30 -11 0 10 2020.20 40.40 -10 0 10 844.12 19.00 10 0 -10 813.02 23.20 -10 0 10 828.42 18.90 10 0 -10 850.01 23.90 -9 0 10 1901.61 35.00 9 0 -10 1887.61 40.80 -9 0 10 1910.31 35.10 9 0 -10 1917.11 41.50 8 0 -10 919.81 22.60 7 0 -10 683.33 17.50 7 0 -10 685.93 17.80 6 0 -10 2038.70 40.50 6 0 -10 2066.39 40.10 5 0 -10 56.09 3.80 5 0 -10 46.30 3.50 4 0 -10 14.00 2.40 -4 0 10 10.50 2.90 4 0 -10 15.30 2.60 -3 0 10 1238.88 24.20 -3 0 10 1252.77 27.90 3 0 -10 1227.58 27.40 -3 0 10 1252.67 24.10 3 0 -10 1274.27 27.10 2 0 -10 544.55 15.80 -2 0 10 532.85 14.00 2 0 -10 541.55 15.30 -2 0 10 545.45 14.20 -2 0 10 555.94 15.10 -1 0 10 1150.18 23.20 1 0 -10 1219.28 28.60 -1 0 10 1193.28 26.80 -1 0 10 1146.49 26.30 1 0 -10 1162.58 29.20 0 0 10 831.72 22.30 0 0 -10 860.81 23.10 0 0 -10 861.21 23.80 0 0 10 874.01 22.50 -1 0 -10 2182.88 49.20 1 0 10 2296.37 48.20 -1 0 -10 2233.68 48.50 1 0 10 2197.68 47.80 2 0 10 71.09 6.30 -2 0 -10 79.69 7.30 2 0 10 75.29 6.60 3 0 10 1365.46 35.80 -3 0 -10 1373.86 36.20 3 0 10 1391.06 36.20 -4 0 -10 105.29 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4.40 5 9 -21 3.60 5.70 -5 9 21 30.00 8.20 5 9 -21 15.80 9.70 -4 -9 21 4.20 4.00 4 -9 -21 -0.20 3.20 4 -9 -21 2.90 4.10 4 9 -21 -1.60 8.00 -4 9 21 3.30 6.00 4 9 -21 10.80 6.20 3 -9 -21 1.20 4.30 3 -9 -21 -1.60 3.40 -3 -9 21 -0.20 3.40 3 9 -21 5.50 5.80 2 -9 -21 42.30 7.80 2 -9 -21 53.99 8.90 2 9 -21 60.49 11.90 1 -9 -21 222.38 14.60 1 -9 -21 213.58 15.40 1 9 -21 234.98 20.20 0 -9 -21 402.06 20.80 0 9 -21 398.56 26.50 -1 -9 -21 91.49 14.30 -1 9 -21 73.39 12.50 -2 -9 -21 -0.40 5.10 -2 9 -21 11.20 8.00 -3 -9 -21 2.90 5.40 -3 9 -21 3.70 8.50 -4 -9 -21 28.20 9.20 -4 9 -21 42.00 15.10 -15 -10 21 10.40 7.90 15 10 -21 33.60 8.20 -14 -10 21 12.80 7.60 14 10 -21 7.10 7.10 -13 -10 21 9.90 6.70 -12 -10 21 75.69 10.50 12 10 -21 94.49 14.40 -11 -10 21 30.00 7.90 11 10 -21 34.40 9.70 -10 -10 21 6.90 5.60 10 10 -21 4.50 5.80 -9 -10 21 56.49 9.10 9 10 -21 47.10 10.20 -8 -10 21 25.10 7.20 8 10 -21 15.60 7.60 7 -10 -21 24.50 3.20 7 -10 -21 24.30 3.00 -7 -10 21 30.80 7.10 7 10 -21 33.80 9.20 6 -10 -21 70.29 6.30 -6 -10 21 67.89 9.20 6 -10 -21 70.39 5.90 6 10 -21 65.09 11.80 5 -10 -21 1.20 3.10 5 -10 -21 4.20 3.90 -5 -10 21 4.50 4.90 5 10 -21 -1.40 6.20 -4 -10 21 -5.00 4.10 4 -10 -21 -1.80 4.00 4 -10 -21 5.70 3.80 4 10 -21 0.60 5.90 3 -10 -21 153.68 11.90 3 -10 -21 147.79 11.00 3 10 -21 129.19 16.60 2 -10 -21 12.90 4.60 2 -10 -21 11.70 6.10 2 10 -21 16.70 7.70 1 -10 -21 35.40 8.60 1 -10 -21 20.20 6.50 1 10 -21 45.80 11.30 0 -10 -21 37.50 10.00 0 10 -21 43.70 11.40 -1 -10 -21 108.39 13.40 -1 10 -21 122.09 17.40 -2 -10 -21 5.50 5.80 -2 10 -21 13.30 9.00 -3 -10 -21 79.19 12.20 -3 10 -21 102.09 17.60 -14 -11 21 22.70 8.40 14 11 -21 11.80 7.70 -13 -11 21 4.00 7.10 13 11 -21 11.90 7.30 -12 -11 21 1.50 6.70 -11 -11 21 2.20 6.10 11 11 -21 -1.60 6.00 -10 -11 21 889.81 32.70 10 11 -21 853.81 37.90 -9 -11 21 521.25 23.90 9 11 -21 534.65 29.20 -8 -11 21 -4.10 5.30 8 11 -21 3.60 7.20 7 -11 -21 2.30 2.30 7 -11 -21 6.50 2.40 7 11 -21 3.80 6.00 -6 -11 21 15.30 6.50 6 -11 -21 10.90 4.50 6 -11 -21 15.20 3.70 6 11 -21 13.10 7.50 -5 -11 21 144.29 12.30 5 -11 -21 160.28 10.40 5 -11 -21 141.29 9.30 5 11 -21 173.78 20.60 -4 -11 21 21.90 5.80 4 -11 -21 8.90 4.40 4 -11 -21 9.80 5.40 4 11 -21 15.30 7.70 3 -11 -21 14.00 5.30 3 -11 -21 15.40 5.80 -3 -11 21 2.30 4.90 3 11 -21 17.40 8.30 2 -11 -21 6.30 5.60 2 -11 -21 0.30 4.20 2 11 -21 -2.30 6.70 1 -11 -21 568.44 29.00 1 -11 -21 630.04 26.30 1 11 -21 655.33 34.50 0 -11 -21 282.77 20.10 0 -11 -21 202.18 15.50 0 11 -21 266.77 23.30 -1 -11 -21 0.60 5.40 -1 11 -21 7.90 8.40 -2 -11 -21 -2.30 5.70 -2 11 -21 -6.80 9.10 -13 -12 21 342.07 22.20 13 12 -21 321.77 24.00 -12 -12 21 18.60 14.70 12 12 -21 17.80 8.20 -11 -12 21 19.50 7.70 -10 -12 21 86.69 12.10 10 12 -21 69.89 13.40 -9 -12 21 6.30 6.00 9 12 -21 -0.40 6.70 -8 -12 21 29.10 8.20 8 12 -21 26.60 9.50 7 -12 -21 12.70 3.20 7 -12 -21 13.70 3.40 -7 -12 21 17.40 6.80 7 12 -21 7.20 7.30 6 -12 -21 148.69 8.70 6 -12 -21 141.69 11.30 6 12 -21 146.19 19.30 5 -12 -21 13.30 5.00 5 -12 -21 10.30 4.20 -5 -12 21 8.10 6.10 5 12 -21 4.70 7.80 -4 -12 21 199.88 13.90 4 -12 -21 197.18 12.90 4 -12 -21 181.28 11.60 4 12 -21 218.68 20.70 3 -12 -21 9.10 5.90 3 12 -21 3.50 8.10 2 -12 -21 0.40 4.20 2 -12 -21 -1.10 6.70 2 12 -21 -3.20 7.30 1 -12 -21 48.00 8.10 1 -12 -21 49.90 10.60 1 12 -21 23.80 9.60 0 -12 -21 135.29 13.20 0 12 -21 143.79 19.10 -1 -12 -21 -0.40 5.80 -1 12 -21 13.80 10.30 11 13 -21 5.80 8.20 -10 -13 21 51.79 10.50 10 13 -21 45.50 11.90 -9 -13 21 89.59 12.40 9 13 -21 153.58 31.90 -8 -13 21 4.70 7.10 8 13 -21 9.50 8.50 7 -13 -21 63.19 6.70 7 -13 -21 78.39 6.20 -7 -13 21 84.39 12.20 7 13 -21 59.09 13.30 -6 -13 21 433.76 22.10 6 -13 -21 408.16 15.50 6 -13 -21 407.46 15.80 6 13 -21 431.26 28.40 5 -13 -21 344.67 24.00 -5 -13 21 293.67 28.30 5 -13 -21 344.77 23.00 5 13 -21 343.97 25.60 4 -13 -21 193.18 14.10 4 -13 -21 195.08 12.30 -4 -13 21 190.28 14.80 4 13 -21 206.48 21.50 3 -13 -21 63.59 9.00 3 -13 -21 68.39 11.10 3 13 -21 79.69 15.60 2 -13 -21 4.20 4.80 2 -13 -21 -5.90 7.20 2 13 -21 5.50 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18.40 6.10 3 -1 -23 19.60 6.50 3 1 -23 16.60 6.60 3 1 -23 12.30 7.10 2 -1 -23 16.80 7.10 2 -1 -23 18.70 5.80 2 1 -23 19.50 6.40 2 1 -23 28.60 8.80 1 -1 -23 139.69 14.50 1 -1 -23 151.48 13.70 1 1 -23 175.18 15.50 1 1 -23 170.28 16.50 0 -1 -23 442.56 24.10 0 -1 -23 438.56 24.10 0 1 -23 445.46 25.00 -1 -1 -23 4.70 5.80 -1 1 -23 -2.80 5.60 -2 -1 -23 68.79 12.30 -2 1 -23 55.99 15.60 -3 -1 -23 27.70 9.70 -3 1 -23 17.90 8.40 -17 -2 23 9.80 8.20 17 -2 -23 2.50 4.30 17 -2 -23 4.90 4.80 17 2 -23 -0.60 7.40 17 2 -23 2.70 5.30 16 -2 -23 26.80 5.10 -16 -2 23 26.80 8.50 16 -2 -23 30.30 5.00 16 2 -23 28.10 7.50 16 2 -23 31.20 8.00 15 -2 -23 215.28 10.10 -15 -2 23 226.48 17.40 15 -2 -23 217.58 10.40 15 2 -23 209.28 15.10 14 -2 -23 96.79 6.90 14 -2 -23 89.49 6.80 -14 -2 23 101.69 12.90 14 2 -23 99.59 10.90 14 2 -23 89.99 10.70 13 -2 -23 427.06 13.70 -13 -2 23 445.86 22.00 13 2 -23 425.36 19.40 13 2 -23 437.36 19.70 12 -2 -23 22.30 4.70 12 -2 -23 19.10 3.60 -12 -2 23 18.80 6.10 12 2 -23 32.80 6.60 12 2 -23 31.80 7.20 -11 -2 23 394.76 18.80 11 -2 -23 378.46 12.90 11 -2 -23 335.37 12.50 11 2 -23 370.86 18.20 11 2 -23 359.06 17.50 10 -2 -23 0.60 3.00 10 -2 -23 -1.00 2.70 -10 -2 23 2.30 4.00 10 2 -23 -6.30 3.70 10 2 -23 5.60 4.80 9 -2 -23 32.00 5.00 9 -2 -23 32.30 5.00 -9 -2 23 42.10 6.90 -9 -2 23 34.10 8.30 9 2 -23 34.30 7.60 9 2 -23 35.20 7.10 -9 2 23 23.80 8.00 8 -2 -23 64.59 6.90 8 -2 -23 63.89 6.80 -8 -2 23 59.59 6.90 -8 -2 23 60.19 8.80 -8 2 23 59.29 9.10 8 2 -23 83.19 10.50 8 2 -23 57.79 8.90 -7 -2 23 28.70 4.80 -7 -2 23 24.30 5.90 7 -2 -23 20.30 4.80 7 -2 -23 19.30 4.90 -7 2 23 20.30 5.90 7 2 -23 19.20 6.30 7 2 -23 20.40 6.30 6 -2 -23 4.20 3.80 -6 -2 23 2.10 2.80 -6 -2 23 4.00 5.10 6 -2 -23 2.40 3.90 -6 2 23 0.80 4.60 6 2 -23 0.00 4.10 6 2 -23 8.60 5.30 5 -2 -23 2.10 4.10 5 -2 -23 2.40 3.70 -5 2 23 3.60 3.20 -5 2 23 2.30 2.40 5 2 -23 -0.90 3.80 5 2 -23 -2.80 5.20 4 -2 -23 230.38 14.40 4 -2 -23 242.78 14.90 4 2 -23 233.78 16.40 4 2 -23 218.48 15.90 3 -2 -23 32.60 10.70 3 -2 -23 20.50 6.50 3 2 -23 19.10 6.70 3 2 -23 28.90 7.80 2 -2 -23 692.43 28.00 2 -2 -23 693.53 27.20 2 2 -23 642.14 28.60 2 2 -23 652.23 29.10 1 -2 -23 132.09 13.60 1 -2 -23 118.69 12.40 1 2 -23 117.59 14.10 1 2 -23 124.79 14.70 0 -2 -23 59.49 10.00 0 -2 -23 64.89 11.00 0 2 -23 51.69 10.60 -1 -2 -23 84.99 19.20 -1 2 -23 93.89 14.80 -2 -2 -23 4.70 7.20 -2 2 -23 6.80 7.70 -3 -2 -23 53.09 11.60 -3 2 -23 66.39 13.30 17 -3 -23 21.40 4.50 -17 -3 23 23.30 9.20 17 -3 -23 20.20 4.40 17 3 -23 22.60 7.50 16 -3 -23 40.70 4.30 -16 -3 23 58.99 10.30 16 -3 -23 38.30 4.70 16 3 -23 39.80 8.50 16 3 -23 47.90 10.30 -15 -3 23 2.60 6.20 15 -3 -23 9.90 2.60 15 -3 -23 16.40 2.80 15 3 -23 18.20 7.20 15 3 -23 2.80 5.60 -14 -3 23 11.20 6.10 14 3 -23 15.20 5.90 14 3 -23 9.40 6.80 -13 -3 23 137.09 13.10 13 3 -23 166.28 13.90 13 3 -23 140.59 12.20 -12 -3 23 74.79 10.30 12 3 -23 66.39 9.50 12 3 -23 70.49 9.70 11 -3 -23 37.20 4.00 11 -3 -23 35.20 3.70 -11 -3 23 42.60 8.20 11 3 -23 44.10 7.50 11 3 -23 47.90 8.00 10 -3 -23 0.50 2.30 10 -3 -23 1.30 2.40 -10 -3 23 0.60 4.10 10 3 -23 -1.20 4.10 10 3 -23 7.60 5.30 9 -3 -23 125.89 7.30 9 -3 -23 128.19 7.40 -9 -3 23 140.99 10.70 -9 -3 23 106.19 12.60 9 3 -23 158.58 21.50 9 3 -23 114.19 11.20 -9 3 23 160.68 14.90 -8 -3 23 7.50 6.00 8 -3 -23 3.50 3.20 -8 -3 23 -3.10 3.40 8 -3 -23 5.60 3.20 8 3 -23 5.80 4.20 8 3 -23 3.60 5.40 -7 -3 23 18.30 6.10 7 -3 -23 14.20 4.00 -7 -3 23 9.30 3.60 7 -3 -23 9.20 3.90 7 3 -23 4.40 4.80 7 3 -23 5.00 5.50 -7 3 23 2.40 5.40 6 -3 -23 162.68 10.90 -6 -3 23 154.78 8.10 6 -3 -23 158.88 10.50 -6 3 23 157.28 11.10 6 3 -23 167.78 13.80 6 3 -23 142.49 13.40 5 -3 -23 2.90 4.20 5 -3 -23 1.90 3.60 -5 3 23 5.80 2.70 -5 3 23 3.30 5.40 5 3 -23 7.80 4.90 5 3 -23 2.50 5.40 4 -3 -23 5.40 4.10 4 -3 -23 2.20 4.80 4 3 -23 -5.00 5.50 4 3 -23 2.00 4.80 3 -3 -23 34.70 7.10 3 -3 -23 35.00 7.70 3 3 -23 39.30 8.40 3 3 -23 33.30 8.50 2 -3 -23 18.30 6.80 2 -3 -23 12.30 5.80 2 3 -23 21.50 8.10 2 3 -23 14.30 6.20 1 -3 -23 20.60 7.10 1 -3 -23 16.10 6.80 1 3 -23 19.90 7.40 0 -3 -23 8.20 5.30 0 -3 -23 12.60 8.20 0 3 -23 4.60 6.50 -1 -3 -23 34.80 12.90 -1 3 -23 15.00 8.40 -2 -3 -23 -1.90 5.30 -2 3 -23 3.90 7.60 -3 -3 -23 209.88 19.10 -3 3 -23 265.87 22.30 -16 -4 23 -11.00 6.20 16 4 -23 6.70 5.90 16 4 -23 16.70 14.90 -15 -4 23 53.39 9.80 15 4 -23 66.59 11.10 15 4 -23 72.49 11.00 -14 -4 23 334.17 19.90 14 4 -23 336.67 20.30 -13 -4 23 121.59 13.10 13 4 -23 138.49 12.80 13 4 -23 137.19 14.00 -12 -4 23 3.00 5.20 12 4 -23 3.00 6.80 12 4 -23 9.40 5.10 -11 -4 23 148.69 12.20 11 4 -23 160.48 13.40 -10 -4 23 271.67 15.50 10 4 -23 303.37 18.20 10 4 -23 276.47 16.90 9 -4 -23 26.20 3.40 -9 -4 23 29.30 8.60 -9 -4 23 26.20 5.50 9 4 -23 24.40 7.60 9 4 -23 26.20 7.30 8 -4 -23 13.80 3.10 -8 -4 23 12.60 7.00 -8 -4 23 16.20 5.00 8 -4 -23 20.60 3.70 8 4 -23 3.60 6.50 -8 4 23 24.10 8.00 8 4 -23 10.10 5.60 -7 -4 23 4.80 3.40 -7 -4 23 -3.20 8.20 7 -4 -23 -2.80 2.90 7 -4 -23 0.70 2.70 -7 4 23 9.00 6.20 7 4 -23 7.50 5.80 7 4 -23 0.10 4.20 -6 -4 23 67.69 6.50 6 -4 -23 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-0.69 0.00 -10 4 25 1.01 0.00 -9 4 25 2.50 0.00 -8 4 25 2.23 0.00 -7 4 25 0.30 0.00 -6 4 25 -1.32 0.00 -5 4 25 -1.85 0.00 -4 4 25 -2.50 0.00 -3 4 25 -3.04 0.00 -2 4 25 -2.57 0.00 -1 4 25 -1.44 0.00 -13 5 25 0.02 0.00 -12 5 25 -0.55 0.00 -11 5 25 -0.51 0.00 -10 5 25 0.52 0.00 -9 5 25 0.76 0.00 -8 5 25 -0.62 0.00 -7 5 25 -1.31 0.00 -6 5 25 -0.45 0.00 -5 5 25 0.22 0.00 -4 5 25 0.58 0.00 -3 5 25 0.89 0.00 -2 5 25 0.65 0.00 -12 6 25 -0.53 0.00 -11 6 25 -0.01 0.00 -10 6 25 0.75 0.00 -9 6 25 0.99 0.00 -8 6 25 0.70 0.00 -7 6 25 0.32 0.00 -6 6 25 0.05 0.00 -5 6 25 -0.01 0.00 -4 6 25 -0.60 0.00 -3 6 25 -1.73 0.00 -11 7 25 -0.76 0.00 -10 7 25 -0.82 0.00 -9 7 25 -0.76 0.00 -8 7 25 -1.37 0.00 -7 7 25 -1.75 0.00 -6 7 25 -1.36 0.00 -5 7 25 -1.34 0.00 -4 7 25 -1.39 0.00 -9 8 25 0.36 0.00 -8 8 25 0.17 0.00 -7 8 25 0.15 0.00 -6 8 25 -0.06 0.00 -12 0 26 1.78 0.00 -11 0 26 1.20 0.00 -10 0 26 0.04 0.00 -9 0 26 -0.90 0.00 -8 0 26 -1.33 0.00 -7 0 26 -0.94 0.00 -6 0 26 -0.13 0.00 -5 0 26 0.04 0.00 -4 0 26 0.02 0.00 -3 0 26 0.87 0.00 -12 1 26 0.27 0.00 -11 1 26 0.32 0.00 -10 1 26 0.07 0.00 -9 1 26 -0.17 0.00 -8 1 26 0.17 0.00 -7 1 26 0.64 0.00 -6 1 26 0.39 0.00 -5 1 26 0.02 0.00 -4 1 26 0.40 0.00 -3 1 26 0.65 0.00 -12 2 26 1.19 0.00 -11 2 26 0.60 0.00 -10 2 26 -0.62 0.00 -9 2 26 -1.38 0.00 -8 2 26 -1.44 0.00 -7 2 26 -0.99 0.00 -6 2 26 -0.13 0.00 -5 2 26 0.68 0.00 -4 2 26 1.03 0.00 -3 2 26 1.27 0.00 -12 3 26 0.53 0.00 -11 3 26 -0.03 0.00 -10 3 26 -1.09 0.00 -9 3 26 -1.67 0.00 -8 3 26 -0.41 0.00 -7 3 26 1.45 0.00 -6 3 26 1.58 0.00 -5 3 26 0.72 0.00 -4 3 26 0.81 0.00 -11 4 26 -0.09 0.00 -10 4 26 -1.02 0.00 -9 4 26 -0.81 0.00 -8 4 26 0.13 0.00 -7 4 26 -0.03 0.00 -6 4 26 -0.86 0.00 -5 4 26 -0.69 0.00 -9 5 26 -0.55 0.00 -8 5 26 0.30 0.00 -7 5 26 1.26 0.00 -6 5 26 1.41 0.00 1 0 0 114.24 0.00 1 1 0 -30.63 0.00 0 2 0 69.30 0.00 -1 1 1 -111.50 0.00 0 1 1 -85.29 0.00 -1 0 2 64.76 0.00 0 0 2 -2.00 0.00 -4 0 4 -3.90 0.00 -14 1 22 -0.26 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 21116) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 264 74 '1.7DMSO' 2 0.000 0.500 0.000 264 74 '1.7DMSO ' 3 0.309 0.064 0.358 8 0 ' ' 4 0.309 0.436 0.858 9 0 ' ' 5 0.690 0.564 0.142 9 0 ' ' 6 0.690 0.936 0.642 9 0 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.383 1 1 0 1.864 0 2 0 2.499 -1 1 1 1.921 0 1 1 1.705 -1 0 2 2.246 0 0 2 2.321 -4 0 4 5.849 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 1_a.res in P2(1)/c CELL 15.7278 16.3027 18.7455 90.00 110.57 90.00 SPGR P21/c # Solvent Accessible Volume = 564 # Electrons Found in S.A.V. = 147 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.107 0.423 0.207 ! 11.51 eA-3 C102 0.025 0.400 0.074 ! 5.52 eA-3 C103 0.107 0.458 0.127 ! 5.35 eA-3 C104 0.191 0.429 0.127 ! 4.68 eA-3 C105 0.109 0.382 0.142 ! 4.06 eA-3 C106 0.077 0.355 0.149 ! 3.85 eA-3 Q107 0.841 0.641 0.605 ! 2.83 eA-3 Q108 0.053 0.470 0.157 ! 1.43 eA-3 C109 0.045 0.389 0.196 ! 1.39 eA-3 C110 0.027 0.563 0.944 ! 0.99 eA-3 C111 0.914 0.483 0.901 ! 0.86 eA-3 Q112 0.405 0.173 0.942 ! 0.80 eA-3 Q113 0.625 0.057 0.236 ! 0.76 eA-3 Q114 0.505 0.107 0.074 ! 0.69 eA-3 Q115 0.155 0.125 0.052 ! 0.69 eA-3 Q116 0.515 0.087 0.099 ! 0.68 eA-3 Q117 0.096 0.233 0.013 ! 0.66 eA-3 Q118 0.061 0.172 0.078 ! 0.66 eA-3 Q119 0.417 0.675 0.508 ! 0.64 eA-3 Q120 0.485 0.458 0.380 ! 0.63 eA-3 C121 0.789 0.507 0.853 ! 0.63 eA-3 C122 0.135 0.345 0.123 ! 0.61 eA-3 Q123 0.596 1.002 0.021 ! 0.61 eA-3 Q124 0.780 0.622 0.564 ! 0.61 eA-3 Q125 0.315 0.018 0.797 ! 0.61 eA-3 Q126 0.191 0.982 0.934 ! 0.60 eA-3 Q127 0.300 0.870 0.878 ! 0.60 eA-3 Q128 0.751 0.722 0.988 ! 0.59 eA-3 Q129 0.705 0.953 0.169 ! 0.59 eA-3 C130 0.864 0.641 0.827 ! 0.59 eA-3 C131 0.065 0.488 0.077 ! 0.59 eA-3 Q132 0.738 0.857 0.518 ! 0.58 eA-3 Q133 0.636 0.998 0.138 ! 0.57 eA-3 Q134 0.564 0.967 0.892 ! 0.57 eA-3 Q135 0.599 1.002 0.138 ! 0.57 eA-3 Q136 0.566 0.130 0.984 ! 0.57 eA-3 Q137 0.775 0.311 0.534 ! 0.56 eA-3 Q138 1.002 0.202 0.312 ! 0.56 eA-3 Q139 0.321 0.213 0.221 ! 0.55 eA-3 Q140 0.111 0.237 0.346 ! 0.54 eA-3 Q141 0.582 0.483 0.080 ! 0.53 eA-3 Q142 0.391 0.280 0.253 ! 0.53 eA-3 Q143 0.449 0.080 0.973 ! 0.53 eA-3 Q144 0.221 0.886 0.407 ! 0.53 eA-3 Q145 0.686 0.419 0.454 ! 0.53 eA-3 Q146 0.266 0.745 0.688 ! 0.52 eA-3 C147 0.016 0.691 0.918 ! 0.52 eA-3 Q148 0.407 0.052 0.174 ! 0.52 eA-3 Q149 0.167 0.392 0.346 ! 0.51 eA-3 Q150 0.425 0.031 0.591 ! 0.51 eA-3 Q151 0.831 0.202 0.422 ! 0.51 eA-3 Q152 0.280 0.281 0.938 ! 0.51 eA-3 Q153 0.018 0.418 0.394 ! 0.50 eA-3 ) ; _shelx_fab_checksum 6727 _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 C1B C 0.50112(15) 0.41492(13) 0.18949(12) 0.0315(5) Uani 1 1 d . . . . . H1BA H 0.469461 0.430221 0.224812 0.038 Uiso 1 1 calc R U . . . H1BB H 0.553566 0.452402 0.199589 0.038 Uiso 1 1 calc R U . . . C8A C 1.02051(14) 0.55147(12) 0.65084(11) 0.0245(4) Uani 1 1 d . . . . . H8AA H 1.006243 0.537690 0.694581 0.029 Uiso 1 1 calc R U . . . C5B C 0.58862(15) 0.30072(13) 0.15778(12) 0.0292(5) Uani 1 1 d . . . . . H5BA H 0.544431 0.292662 0.105575 0.035 Uiso 1 1 calc R U . . . H5BB H 0.617121 0.246922 0.176140 0.035 Uiso 1 1 calc R U . . . C9B C 0.59854(15) 0.33093(13) 0.29236(12) 0.0296(5) Uani 1 1 d . . . . . H9B1 H 0.643477 0.375323 0.298334 0.036 Uiso 1 1 calc R U . . . H9B2 H 0.560555 0.346766 0.322505 0.036 Uiso 1 1 calc R U . . . C1A C 0.88879(13) 0.75626(12) 0.63729(11) 0.0217(4) Uani 1 1 d . . . . . C9A C 1.10178(14) 0.52548(13) 0.64431(12) 0.0287(4) Uani 1 1 d . . . . . C3A C 0.88203(16) 0.89771(13) 0.61379(12) 0.0313(5) Uani 1 1 d . . . . . H3AA H 0.852831 0.944290 0.585148 0.038 Uiso 1 1 calc R U . . . C15A C 1.16901(16) 0.47489(15) 0.70609(14) 0.0405(6) Uani 1 1 d . . . . . H15A H 1.183085 0.502779 0.755206 0.061 Uiso 1 1 calc R U . . . H15B H 1.224816 0.468151 0.694659 0.061 Uiso 1 1 calc R U . . . H15C H 1.142777 0.420885 0.708496 0.061 Uiso 1 1 calc R U . . . C6B C 0.66202(16) 0.35973(14) 0.15396(13) 0.0333(5) Uani 1 1 d . . . . . H6BA H 0.634026 0.412342 0.131146 0.040 Uiso 1 1 calc R U . . . H6BB H 0.705129 0.370929 0.206007 0.040 Uiso 1 1 calc R U . . . C15B C 0.31843(16) 0.22771(15) 0.21763(14) 0.0362(5) Uani 1 1 d . . . . . H15D H 0.335087 0.169292 0.216461 0.043 Uiso 1 1 calc R U . . . H15E H 0.282380 0.244551 0.164907 0.043 Uiso 1 1 calc R U . . . C13B C 0.46114(15) 0.26662(14) 0.19679(12) 0.0314(5) Uani 1 1 d . . . . . H13A H 0.487838 0.210917 0.206294 0.038 Uiso 1 1 calc R U . . . H13B H 0.420630 0.269011 0.142757 0.038 Uiso 1 1 calc R U . . . C7A C 0.96091(13) 0.59754(12) 0.59292(11) 0.0215(4) Uani 1 1 d . . . . . C6A C 0.96912(14) 0.76542(13) 0.69915(11) 0.0281(4) Uani 1 1 d . . . . . H6AA H 0.997885 0.718937 0.728207 0.034 Uiso 1 1 calc R U . . . C13A C 0.75217(15) 0.81216(14) 0.52925(13) 0.0367(5) Uani 1 1 d . . . . . H13C H 0.758335 0.772046 0.492438 0.055 Uiso 1 1 calc R U . . . H13D H 0.733839 0.865227 0.503949 0.055 Uiso 1 1 calc R U . . . H13E H 0.706018 0.793259 0.549537 0.055 Uiso 1 1 calc R U . . . C2A C 0.84198(14) 0.82134(13) 0.59367(11) 0.0251(4) Uani 1 1 d . . . . . C5A C 1.00712(15) 0.84293(14) 0.71823(13) 0.0347(5) Uani 1 1 d . . . . . C11A C 1.05862(15) 0.59441(14) 0.52266(13) 0.0324(5) Uani 1 1 d . . . . . H11A H 1.073373 0.608931 0.479311 0.039 Uiso 1 1 calc R U . . . C16A C 0.91099(16) 0.67182(15) 0.46468(12) 0.0357(5) Uani 1 1 d . . . . . H16A H 0.850749 0.646292 0.447811 0.054 Uiso 1 1 calc R U . . . H16B H 0.932572 0.675183 0.421671 0.054 Uiso 1 1 calc R U . . . H16C H 0.907256 0.727120 0.483870 0.054 Uiso 1 1 calc R U . . . C8B C 0.7895(2) 0.37544(18) 0.10203(18) 0.0575(8) Uani 1 1 d . . . . . H8BA H 0.819323 0.348250 0.070512 0.086 Uiso 1 1 calc R U . . . H8BB H 0.765483 0.428601 0.079469 0.086 Uiso 1 1 calc R U . . . H8BC H 0.833613 0.383851 0.153488 0.086 Uiso 1 1 calc R U . . . C11B C 0.74814(18) 0.24927(18) 0.32982(16) 0.0496(7) Uani 1 1 d . . . . . H11B H 0.748015 0.241519 0.277403 0.060 Uiso 1 1 calc R U . . . H11C H 0.779010 0.301874 0.349336 0.060 Uiso 1 1 calc R U . . . C12B C 0.8006(2) 0.1799(2) 0.37976(17) 0.0634(9) Uani 1 1 d . . . . . H12A H 0.862872 0.179276 0.379575 0.095 Uiso 1 1 calc R U . . . H12B H 0.802002 0.187881 0.431961 0.095 Uiso 1 1 calc R U . . . H12C H 0.771014 0.127540 0.360044 0.095 Uiso 1 1 calc R U . . . C14A C 1.09413(19) 0.85430(18) 0.78499(17) 0.0608(9) Uani 1 1 d . . . . . H14A H 1.115012 0.801078 0.809076 0.091 Uiso 1 1 calc R U . . . H14B H 1.140524 0.877777 0.767227 0.091 Uiso 1 1 calc R U . . . H14C H 1.083456 0.891442 0.822083 0.091 Uiso 1 1 calc R U . . . C3B C 0.4139(2) 0.52064(19) 0.09545(16) 0.0586(8) Uani 1 1 d . . . . . H3BA H 0.365857 0.526634 0.044699 0.070 Uiso 1 1 calc R U . . . H3BB H 0.388411 0.539890 0.133873 0.070 Uiso 1 1 calc R U . . . C2B C 0.43733(19) 0.42970(17) 0.10946(14) 0.0477(6) Uani 1 1 d . . . . . H2BA H 0.380903 0.397840 0.100353 0.057 Uiso 1 1 calc R U . . . H2BB H 0.465810 0.410320 0.073079 0.057 Uiso 1 1 calc R U . . . C10B C 0.65018(17) 0.25365(14) 0.32760(13) 0.0369(5) Uani 1 1 d . . . . . H10A H 0.616684 0.205764 0.298697 0.044 Uiso 1 1 calc R U . . . H10B H 0.650647 0.248829 0.380382 0.044 Uiso 1 1 calc R U . . . C12A C 0.97608(14) 0.62096(12) 0.52714(12) 0.0253(4) Uani 1 1 d . . . . . C10A C 1.11928(15) 0.54777(14) 0.57931(13) 0.0330(5) Uani 1 1 d . . . . . H10C H 1.174283 0.530504 0.573711 0.040 Uiso 1 1 calc R U . . . C4A C 0.96257(16) 0.90864(14) 0.67374(13) 0.0345(5) Uani 1 1 d . . . . . H4AA H 0.987990 0.962049 0.684767 0.041 Uiso 1 1 calc R U . . . C14B C 0.40396(16) 0.27890(15) 0.24652(14) 0.0366(5) Uani 1 1 d . . . . . H14D H 0.439613 0.263051 0.299624 0.044 Uiso 1 1 calc R U . . . H14E H 0.387592 0.337560 0.246323 0.044 Uiso 1 1 calc R U . . . C7B C 0.71235(17) 0.32232(14) 0.10609(14) 0.0366(5) Uani 1 1 d . . . . . H7BA H 0.736970 0.268306 0.127782 0.044 Uiso 1 1 calc R U . . . H7BB H 0.668882 0.313029 0.053809 0.044 Uiso 1 1 calc R U . . . C16B C 0.26096(17) 0.23705(16) 0.26736(15) 0.0429(6) Uani 1 1 d . . . . . H16D H 0.206315 0.203097 0.246935 0.064 Uiso 1 1 calc R U . . . H16E H 0.296055 0.219435 0.319394 0.064 Uiso 1 1 calc R U . . . H16F H 0.243374 0.294657 0.267867 0.064 Uiso 1 1 calc R U . . . C4B C 0.4925(3) 0.5755(2) 0.09869(18) 0.0693(10) Uani 1 1 d . . . . . H4BA H 0.471346 0.632399 0.089121 0.104 Uiso 1 1 calc R U . . . H4BB H 0.539828 0.571538 0.149214 0.104 Uiso 1 1 calc R U . . . H4BC H 0.517227 0.558254 0.059851 0.104 Uiso 1 1 calc R U . . . O6 O 0.66973(9) 0.44348(8) 0.42450(7) 0.0178(3) Uani 1 1 d . . . . . O9 O 0.61948(9) 0.42712(9) 0.73113(7) 0.0253(3) Uani 1 1 d . . . . . O1 O 0.68623(9) 0.61335(8) 0.44209(7) 0.0213(3) Uani 1 1 d . . . . . O13 O 0.59376(8) 0.49930(7) 0.52127(6) 0.0155(2) Uani 1 1 d . . . . . O3 O 0.71320(9) 0.53993(8) 0.68291(7) 0.0228(3) Uani 1 1 d . . . . . O11 O 0.42044(9) 0.66114(8) 0.52000(7) 0.0185(3) Uani 1 1 d . . . . . O4 O 0.60547(9) 0.67194(8) 0.56340(7) 0.0215(3) Uani 1 1 d . . . . . O2 O 0.79880(9) 0.47567(8) 0.56455(7) 0.0216(3) Uani 1 1 d . . . . . O7 O 0.77196(9) 0.31785(8) 0.51971(8) 0.0245(3) Uani 1 1 d . . . . . O5 O 0.57624(9) 0.55171(8) 0.30883(7) 0.0213(3) Uani 1 1 d . . . . . O10 O 0.52373(8) 0.54588(7) 0.62092(6) 0.0156(2) Uani 1 1 d . . . . . O12 O 0.50172(8) 0.60515(7) 0.42014(7) 0.0156(2) Uani 1 1 d . . . . . O8 O 0.68700(9) 0.38347(8) 0.61799(7) 0.0186(3) Uani 1 1 d . . . . . Mo4 Mo 0.51856(2) 0.60485(2) 0.52847(2) 0.01379(3) Uani 1 1 d . . . . . Mo3 Mo 0.62803(2) 0.46867(2) 0.65083(2) 0.01593(3) Uani 1 1 d . . . . . Mo1 Mo 0.60271(2) 0.54273(2) 0.40474(2) 0.01485(3) Uani 1 1 d . . . . . Mo2 Mo 0.71516(2) 0.40351(2) 0.52750(2) 0.01640(3) Uani 1 1 d . . . . . I1A I 0.84055(2) 0.63511(2) 0.60901(2) 0.02123(3) Uani 1 1 d . . . . . N1B N 0.53739(12) 0.32807(11) 0.20870(10) 0.0273(4) 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 C1B 0.0301(12) 0.0318(12) 0.0348(11) -0.0133(9) 0.0139(9) -0.0031(9) C8A 0.0236(10) 0.0259(10) 0.0257(10) -0.0014(8) 0.0109(8) -0.0030(8) C5B 0.0301(12) 0.0298(11) 0.0336(11) -0.0142(9) 0.0184(9) -0.0060(9) C9B 0.0278(11) 0.0333(11) 0.0285(10) -0.0126(9) 0.0109(9) -0.0071(9) C1A 0.0205(10) 0.0231(9) 0.0225(9) -0.0047(7) 0.0086(8) -0.0012(8) C9A 0.0232(11) 0.0272(11) 0.0353(11) -0.0021(8) 0.0100(9) -0.0012(8) C3A 0.0373(13) 0.0250(11) 0.0319(11) 0.0002(8) 0.0127(10) 0.0010(9) C15A 0.0300(13) 0.0426(14) 0.0468(14) 0.0038(11) 0.0110(11) 0.0105(11) C6B 0.0358(13) 0.0296(12) 0.0415(12) -0.0102(9) 0.0222(10) -0.0069(10) C15B 0.0319(12) 0.0384(13) 0.0447(13) -0.0185(10) 0.0214(11) -0.0088(10) C13B 0.0288(11) 0.0340(12) 0.0359(11) -0.0179(9) 0.0171(9) -0.0132(9) C7A 0.0175(9) 0.0222(9) 0.0275(10) -0.0047(7) 0.0113(8) -0.0040(7) C6A 0.0227(10) 0.0297(11) 0.0275(10) -0.0046(8) 0.0032(8) 0.0040(8) C13A 0.0288(12) 0.0346(12) 0.0362(12) 0.0046(9) -0.0016(10) 0.0014(10) C2A 0.0240(10) 0.0278(10) 0.0231(9) -0.0016(8) 0.0078(8) 0.0001(8) C5A 0.0262(11) 0.0373(13) 0.0354(12) -0.0147(10) 0.0045(9) -0.0011(10) C11A 0.0301(12) 0.0393(13) 0.0360(12) -0.0004(9) 0.0217(10) -0.0046(10) C16A 0.0379(13) 0.0413(13) 0.0320(11) 0.0072(10) 0.0175(10) 0.0008(10) C8B 0.062(2) 0.0524(17) 0.079(2) -0.0206(15) 0.0523(17) -0.0238(15) C11B 0.0414(16) 0.0503(16) 0.0544(16) -0.0017(13) 0.0134(13) 0.0032(13) C12B 0.059(2) 0.067(2) 0.0571(19) 0.0002(15) 0.0113(15) 0.0176(16) C14A 0.0421(16) 0.0553(18) 0.0596(18) -0.0274(14) -0.0139(13) -0.0036(14) C3B 0.066(2) 0.0632(19) 0.0414(15) -0.0018(13) 0.0120(14) 0.0197(16) C2B 0.0440(16) 0.0511(16) 0.0403(14) -0.0125(12) 0.0054(12) 0.0018(13) C10B 0.0433(14) 0.0337(12) 0.0356(12) -0.0077(9) 0.0161(11) -0.0048(10) C12A 0.0232(10) 0.0258(10) 0.0299(10) -0.0025(8) 0.0131(8) -0.0043(8) C10A 0.0244(11) 0.0362(12) 0.0438(13) -0.0040(10) 0.0189(10) -0.0026(9) C4A 0.0361(13) 0.0285(11) 0.0388(12) -0.0146(9) 0.0131(10) -0.0074(10) C14B 0.0345(13) 0.0417(13) 0.0417(13) -0.0198(10) 0.0235(11) -0.0140(10) C7B 0.0420(14) 0.0336(12) 0.0442(13) -0.0112(10) 0.0275(11) -0.0084(10) C16B 0.0399(14) 0.0430(14) 0.0566(15) -0.0183(12) 0.0305(13) -0.0110(11) C4B 0.100(3) 0.056(2) 0.0526(18) 0.0105(15) 0.0270(19) 0.0124(19) O6 0.0178(7) 0.0201(6) 0.0177(6) -0.0013(5) 0.0091(5) 0.0010(5) O9 0.0240(7) 0.0335(8) 0.0179(6) 0.0053(5) 0.0065(6) 0.0015(6) O1 0.0199(7) 0.0234(7) 0.0213(6) -0.0011(5) 0.0080(5) -0.0055(5) O13 0.0146(6) 0.0176(6) 0.0147(6) 0.0001(5) 0.0056(5) -0.0012(5) O3 0.0180(7) 0.0273(7) 0.0224(7) -0.0042(5) 0.0063(5) -0.0033(6) O11 0.0191(7) 0.0168(6) 0.0213(6) -0.0009(5) 0.0093(5) 0.0001(5) O4 0.0224(7) 0.0209(7) 0.0224(6) -0.0037(5) 0.0092(6) -0.0063(5) O2 0.0169(7) 0.0246(7) 0.0224(7) 0.0005(5) 0.0058(5) -0.0016(5) O7 0.0221(7) 0.0236(7) 0.0300(7) 0.0022(6) 0.0119(6) 0.0040(6) O5 0.0233(7) 0.0250(7) 0.0174(6) -0.0008(5) 0.0094(5) -0.0043(6) O10 0.0160(6) 0.0184(6) 0.0129(6) -0.0015(4) 0.0056(5) -0.0019(5) O12 0.0154(6) 0.0162(6) 0.0156(6) 0.0015(5) 0.0059(5) -0.0005(5) O8 0.0161(6) 0.0204(6) 0.0191(6) 0.0030(5) 0.0060(5) 0.0026(5) Mo4 0.01467(7) 0.01350(7) 0.01380(7) -0.00128(5) 0.00572(6) -0.00211(5) Mo3 0.01414(7) 0.01999(8) 0.01306(7) 0.00030(5) 0.00402(6) -0.00060(6) Mo1 0.01446(7) 0.01715(7) 0.01413(7) 0.00009(5) 0.00649(6) -0.00231(6) Mo2 0.01414(8) 0.01730(7) 0.01834(7) 0.00055(5) 0.00643(6) 0.00064(6) I1A 0.01777(6) 0.02282(6) 0.02439(6) -0.00216(5) 0.00903(5) -0.00265(5) N1B 0.0269(9) 0.0283(9) 0.0297(9) -0.0134(7) 0.0136(7) -0.0072(7) 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' 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' N N 0.0061 0.0033 '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 H1BA C1B H1BB 107.3 . . ? C2B C1B H1BA 108.1 . . ? C2B C1B H1BB 108.1 . . ? C2B C1B N1B 116.67(18) . . ? N1B C1B H1BA 108.1 . . ? N1B C1B H1BB 108.1 . . ? C9A C8A H8AA 120.4 . . ? C7A C8A H8AA 120.4 . . ? C7A C8A C9A 119.15(18) . . ? H5BA C5B H5BB 107.5 . . ? C6B C5B H5BA 108.5 . . ? C6B C5B H5BB 108.5 . . ? N1B C5B H5BA 108.5 . . ? N1B C5B H5BB 108.5 . . ? N1B C5B C6B 115.01(16) . . ? H9B1 C9B H9B2 107.1 . . ? C10B C9B H9B1 107.8 . . ? C10B C9B H9B2 107.8 . . ? C10B C9B N1B 118.00(17) . . ? N1B C9B H9B1 107.8 . . ? N1B C9B H9B2 107.8 . . ? C6A C1A I1A 116.75(15) . . ? C2A C1A C6A 123.33(19) . . ? C2A C1A I1A 119.89(14) . . ? C8A C9A C15A 121.1(2) . . ? C10A C9A C8A 117.9(2) . . ? C10A C9A C15A 121.0(2) . . ? C2A C3A H3AA 118.7 . . ? C4A C3A H3AA 118.7 . . ? C4A C3A C2A 122.5(2) . . ? C9A C15A H15A 109.5 . . ? C9A C15A H15B 109.5 . . ? C9A C15A H15C 109.5 . . ? H15A C15A H15B 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C5B C6B H6BA 109.8 . . ? C5B C6B H6BB 109.8 . . ? H6BA C6B H6BB 108.2 . . ? C7B C6B C5B 109.59(17) . . ? C7B C6B H6BA 109.8 . . ? C7B C6B H6BB 109.8 . . ? H15D C15B H15E 107.9 . . ? C14B C15B H15D 109.3 . . ? C14B C15B H15E 109.3 . . ? C14B C15B C16B 111.82(18) . . ? C16B C15B H15D 109.3 . . ? C16B C15B H15E 109.3 . . ? H13A C13B H13B 107.5 . . ? C14B C13B H13A 108.4 . . ? C14B C13B H13B 108.4 . . ? N1B C13B H13A 108.4 . . ? N1B C13B H13B 108.4 . . ? N1B C13B C14B 115.49(16) . . ? C8A C7A C12A 124.52(18) . . ? C8A C7A I1A 116.16(14) . . ? C12A C7A I1A 119.31(15) . . ? C1A C6A H6AA 120.2 . . ? C5A C6A C1A 119.7(2) . . ? C5A C6A H6AA 120.2 . . ? H13C C13A H13D 109.5 . . ? H13C C13A H13E 109.5 . . ? H13D C13A H13E 109.5 . . ? C2A C13A H13C 109.5 . . ? C2A C13A H13D 109.5 . . ? C2A C13A H13E 109.5 . . ? C1A C2A C3A 115.56(19) . . ? C1A C2A C13A 123.45(19) . . ? C3A C2A C13A 120.98(19) . . ? C6A C5A C14A 120.6(2) . . ? C4A C5A C6A 117.8(2) . . ? C4A C5A C14A 121.6(2) . . ? C12A C11A H11A 119.0 . . ? C10A C11A H11A 119.0 . . ? C10A C11A C12A 122.0(2) . . ? H16A C16A H16B 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C12A C16A H16A 109.5 . . ? C12A C16A H16B 109.5 . . ? C12A C16A H16C 109.5 . . ? H8BA C8B H8BB 109.5 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 109.5 . . ? C7B C8B H8BA 109.5 . . ? C7B C8B H8BB 109.5 . . ? C7B C8B H8BC 109.5 . . ? H11B C11B H11C 107.9 . . ? C12B C11B H11B 109.2 . . ? C12B C11B H11C 109.2 . . ? C12B C11B C10B 112.2(2) . . ? C10B C11B H11B 109.2 . . ? C10B C11B H11C 109.2 . . ? 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 . . ? C5A C14A H14A 109.5 . . ? C5A C14A H14B 109.5 . . ? C5A C14A H14C 109.5 . . ? H14A C14A H14B 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? H3BA C3B H3BB 107.5 . . ? C2B C3B H3BA 108.5 . . ? C2B C3B H3BB 108.5 . . ? C4B C3B H3BA 108.5 . . ? C4B C3B H3BB 108.5 . . ? C4B C3B C2B 115.0(3) . . ? C1B C2B C3B 111.3(2) . . ? C1B C2B H2BA 109.4 . . ? C1B C2B H2BB 109.4 . . ? C3B C2B H2BA 109.4 . . ? C3B C2B H2BB 109.4 . . ? H2BA C2B H2BB 108.0 . . ? C9B C10B C11B 115.5(2) . . ? C9B C10B H10A 108.4 . . ? C9B C10B H10B 108.4 . . ? C11B C10B H10A 108.4 . . ? C11B C10B H10B 108.4 . . ? H10A C10B H10B 107.5 . . ? C7A C12A C11A 114.88(19) . . ? C7A C12A C16A 124.07(18) . . ? C11A C12A C16A 121.05(19) . . ? C9A C10A H10C 119.2 . . ? C11A C10A C9A 121.5(2) . . ? C11A C10A H10C 119.2 . . ? C3A C4A C5A 121.1(2) . . ? C3A C4A H4AA 119.5 . . ? C5A C4A H4AA 119.5 . . ? C15B C14B C13B 110.58(17) . . ? C15B C14B H14D 109.5 . . ? C15B C14B H14E 109.5 . . ? C13B C14B H14D 109.5 . . ? C13B C14B H14E 109.5 . . ? H14D C14B H14E 108.1 . . ? C6B C7B H7BA 108.9 . . ? C6B C7B H7BB 108.9 . . ? C8B C7B C6B 113.17(19) . . ? C8B C7B H7BA 108.9 . . ? C8B C7B H7BB 108.9 . . ? H7BA C7B H7BB 107.8 . . ? C15B C16B H16D 109.5 . . ? C15B C16B H16E 109.5 . . ? C15B C16B H16F 109.5 . . ? H16D C16B H16E 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? 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 . . ? Mo1 O6 Mo2 118.08(6) . . ? Mo4 O13 Mo4 104.42(5) . 3_666 ? Mo4 O13 Mo3 92.13(4) . . ? Mo4 O13 Mo1 91.81(4) . . ? Mo4 O13 Mo2 91.30(4) 3_666 . ? Mo4 O13 Mo2 164.27(6) . . ? Mo3 O13 Mo4 97.01(4) . 3_666 ? Mo3 O13 Mo2 85.58(4) . . ? Mo1 O13 Mo4 97.41(4) . 3_666 ? Mo1 O13 Mo3 163.60(6) . . ? Mo1 O13 Mo2 86.32(4) . . ? Mo4 O11 Mo2 118.02(6) . 3_666 ? Mo4 O10 Mo3 109.54(6) . . ? Mo4 O10 Mo1 110.43(5) . 3_666 ? Mo3 O10 Mo1 102.84(5) . 3_666 ? Mo4 O12 Mo3 111.25(5) . 3_666 ? Mo4 O12 Mo1 109.01(6) . . ? Mo1 O12 Mo3 103.62(5) . 3_666 ? Mo3 O8 Mo2 116.97(6) . . ? O13 Mo4 O13 75.58(5) . 3_666 ? O13 Mo4 Mo1 85.98(3) 3_666 . ? O13 Mo4 Mo1 46.93(3) . . ? O11 Mo4 O13 155.79(5) . . ? O11 Mo4 O13 80.22(5) . 3_666 ? O11 Mo4 O10 95.66(5) . . ? O11 Mo4 O12 96.36(5) . . ? O11 Mo4 Mo1 132.24(4) . . ? O4 Mo4 O13 99.00(6) . . ? O4 Mo4 O13 174.57(5) . 3_666 ? O4 Mo4 O11 105.21(6) . . ? O4 Mo4 O10 101.43(6) . . ? O4 Mo4 O12 101.34(6) . . ? O4 Mo4 Mo1 90.08(4) . . ? O10 Mo4 O13 78.88(5) . . ? O10 Mo4 O13 77.98(4) . 3_666 ? O10 Mo4 Mo1 125.79(4) . . ? O12 Mo4 O13 79.09(5) . . ? O12 Mo4 O13 77.56(4) . 3_666 ? O12 Mo4 O10 150.40(5) . . ? O12 Mo4 Mo1 35.89(4) . . ? O9 Mo3 O13 160.07(6) . . ? O9 Mo3 O3 104.76(7) . . ? O9 Mo3 O10 100.86(6) . . ? O9 Mo3 O12 88.51(6) . 3_666 ? O9 Mo3 O8 101.32(6) . . ? O3 Mo3 O13 94.92(5) . . ? O3 Mo3 O10 97.80(6) . . ? O3 Mo3 O12 164.96(5) . 3_666 ? O3 Mo3 O8 101.53(6) . . ? O10 Mo3 O13 72.94(4) . . ? O10 Mo3 O12 72.34(5) . 3_666 ? O12 Mo3 O13 71.58(4) 3_666 . ? O8 Mo3 O13 77.29(5) . . ? O8 Mo3 O10 145.62(5) . . ? O8 Mo3 O12 82.33(5) . 3_666 ? O6 Mo1 O13 76.80(5) . . ? O6 Mo1 O10 83.60(5) . 3_666 ? O6 Mo1 O12 145.62(5) . . ? O6 Mo1 Mo4 118.04(4) . . ? O1 Mo1 O6 101.61(6) . . ? O1 Mo1 O13 96.38(5) . . ? O1 Mo1 O5 104.08(6) . . ? O1 Mo1 O10 165.65(5) . 3_666 ? O1 Mo1 O12 97.72(6) . . ? O1 Mo1 Mo4 86.78(4) . . ? O13 Mo1 O10 71.59(4) . 3_666 ? O13 Mo1 Mo4 41.26(3) . . ? O5 Mo1 O6 101.10(6) . . ? O5 Mo1 O13 159.39(5) . . ? O5 Mo1 O10 87.80(5) . 3_666 ? O5 Mo1 O12 101.39(6) . . ? O5 Mo1 Mo4 136.49(5) . . ? O10 Mo1 Mo4 79.00(3) 3_666 . ? O12 Mo1 O13 72.99(4) . . ? O12 Mo1 O10 71.66(5) . 3_666 ? O12 Mo1 Mo4 35.11(3) . . ? O6 Mo2 O13 74.11(4) . . ? O6 Mo2 O11 78.24(5) . 3_666 ? O6 Mo2 O8 145.40(5) . . ? O11 Mo2 O13 70.45(4) 3_666 . ? O2 Mo2 O6 97.79(6) . . ? O2 Mo2 O13 93.23(5) . . ? O2 Mo2 O11 163.67(5) . 3_666 ? O2 Mo2 O8 98.06(6) . . ? O7 Mo2 O6 102.38(6) . . ? O7 Mo2 O13 162.43(6) . . ? O7 Mo2 O11 91.99(6) . 3_666 ? O7 Mo2 O2 104.33(7) . . ? O7 Mo2 O8 103.17(6) . . ? O8 Mo2 O13 74.47(5) . . ? O8 Mo2 O11 77.93(5) . 3_666 ? C7A I1A C1A 92.64(7) . . ? C1B N1B C9B 105.27(15) . . ? C5B N1B C1B 111.27(16) . . ? C5B N1B C9B 111.94(17) . . ? C5B N1B C13B 106.28(14) . . ? C13B N1B C1B 111.60(17) . . ? C13B N1B C9B 110.58(16) . . ? 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 C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C1B C2B 1.503(3) . ? C1B N1B 1.522(3) . ? C8A H8AA 0.9500 . ? C8A C9A 1.392(3) . ? C8A C7A 1.381(3) . ? C5B H5BA 0.9900 . ? C5B H5BB 0.9900 . ? C5B C6B 1.524(3) . ? C5B N1B 1.516(2) . ? C9B H9B1 0.9900 . ? C9B H9B2 0.9900 . ? C9B C10B 1.519(3) . ? C9B N1B 1.525(3) . ? C1A C6A 1.391(3) . ? C1A C2A 1.383(3) . ? C1A I1A 2.1155(19) . ? C9A C15A 1.510(3) . ? C9A C10A 1.389(3) . ? C3A H3AA 0.9500 . ? C3A C2A 1.386(3) . ? C3A C4A 1.378(3) . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C6B H6BA 0.9900 . ? C6B H6BB 0.9900 . ? C6B C7B 1.517(3) . ? C15B H15D 0.9900 . ? C15B H15E 0.9900 . ? C15B C14B 1.512(3) . ? C15B C16B 1.517(3) . ? C13B H13A 0.9900 . ? C13B H13B 0.9900 . ? C13B C14B 1.519(3) . ? C13B N1B 1.518(3) . ? C7A C12A 1.389(3) . ? C7A I1A 2.1097(19) . ? C6A H6AA 0.9500 . ? C6A C5A 1.390(3) . ? C13A H13C 0.9800 . ? C13A H13D 0.9800 . ? C13A H13E 0.9800 . ? C13A C2A 1.509(3) . ? C5A C14A 1.507(3) . ? C5A C4A 1.387(3) . ? C11A H11A 0.9500 . ? C11A C12A 1.399(3) . ? C11A C10A 1.380(3) . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C16A C12A 1.505(3) . ? C8B H8BA 0.9800 . ? C8B H8BB 0.9800 . ? C8B H8BC 0.9800 . ? C8B C7B 1.514(3) . ? C11B H11B 0.9900 . ? C11B H11C 0.9900 . ? C11B C12B 1.515(4) . ? C11B C10B 1.528(4) . ? C12B H12A 0.9800 . ? C12B H12B 0.9800 . ? C12B H12C 0.9800 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C3B C2B 1.528(4) . ? C3B C4B 1.510(5) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C10B H10A 0.9900 . ? C10B H10B 0.9900 . ? C10A H10C 0.9500 . ? C4A H4AA 0.9500 . ? C14B H14D 0.9900 . ? C14B H14E 0.9900 . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C4B H4BA 0.9800 . ? C4B H4BB 0.9800 . ? C4B H4BC 0.9800 . ? O6 Mo1 1.8953(12) . ? O6 Mo2 1.9219(12) . ? O9 Mo3 1.6984(13) . ? O1 Mo1 1.7014(13) . ? O13 Mo4 2.1190(12) . ? O13 Mo4 2.3908(12) 3_666 ? O13 Mo3 2.3492(11) . ? O13 Mo1 2.3471(11) . ? O13 Mo2 2.4374(12) . ? O3 Mo3 1.7146(13) . ? O11 Mo4 1.7541(13) . ? O11 Mo2 2.2622(13) 3_666 ? O4 Mo4 1.6925(13) . ? O2 Mo2 1.7190(13) . ? O7 Mo2 1.6915(13) . ? O5 Mo1 1.7033(12) . ? O10 Mo4 1.9583(11) . ? O10 Mo3 1.9858(12) . ? O10 Mo1 2.3667(12) 3_666 ? O12 Mo4 1.9534(12) . ? O12 Mo3 2.3400(12) 3_666 ? O12 Mo1 1.9911(12) . ? O8 Mo3 1.8894(13) . ? O8 Mo2 1.9256(12) . ? Mo4 Mo1 3.2115(2) . ?