#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:54:43 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294481 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571979.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_1571979 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(C3 H7 N O), 4(C18 H22 I), C1.8 N0.6 O0.6, Mo8 O26' _chemical_formula_sum 'C79.8 H106.2 I4 Mo8 N2.6 O28.6' _chemical_formula_weight 2834.59 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-02-19 _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 61.0800(10) _cell_angle_beta 81.7340(10) _cell_angle_gamma 65.7040(10) _cell_formula_units_Z 1 _cell_length_a 13.9442(4) _cell_length_b 14.7482(4) _cell_length_c 14.7605(4) _cell_measurement_reflns_used 9940 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.7108 _cell_measurement_theta_min 2.3299 _cell_volume 2415.85(12) _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 0.992 _diffrn_measured_fraction_theta_max 0.978 _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 0.0270 _diffrn_reflns_av_unetI/netI 0.0310 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 35741 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 28.711 _diffrn_reflns_theta_min 2.702 _diffrn_source 'Incoatec IuS3.0 microfocus X-ray tube' _exptl_absorpt_coefficient_mu 2.355 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6561 _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 1.948 _exptl_crystal_description prism _exptl_crystal_F_000 1380 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.817 _refine_diff_density_min -0.707 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 563 _refine_ls_number_reflns 12209 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0259 _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^)+(0.0250P)^2^+3.6283P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.0654 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11019 _reflns_number_total 12209 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01695e2.cif _cod_data_source_block Mes_DMF _cod_depositor_comments 'Adding full bibliography for 1571977--1571981.cif.' _cod_original_formula_sum 'C79.80 H106.20 I4 Mo8 N2.60 O28.60' _cod_database_code 1571979 _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 0.872 _shelx_estimated_absorpt_t_min 0.765 _olex2_refinement_description ; 1. Restrained distances O3S-C6S 1.2 with sigma of 0.02 2. Others Fixed Sof: C6S(0.3) C5S(0.3) C7S(0.3) N2S(0.3) O2S(0.2) O3S(0.1) C3A(0.5) H3A(0.5) C4A(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C5A(0.5) H5A(0.5) C3C(0.5) H3C(0.5) C4C(0.5) C14C(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C5C(0.5) H5C(0.5) C2S(0.2) H2SA(0.2) H2SB(0.2) H2SC(0.2) C4S(0.8) H4SA(0.8) H4SB(0.8) H4SC(0.8) 3.a Me refined with riding coordinates: C3S(H3SA,H3SB,H3SC), C13B(H13D,H13E,H13F), C15B(H15D,H15E,H15F), C14B(H14G, H14H,H14I), C18B(H18D,H18E,H18F), C17B(H17D,H17E,H17F), C13A(H13A,H13B,H13C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C14A(H14A,H14B,H14C), C14C(H14D, H14E,H14F) 3.b Aromatic/amide H refined with riding coordinates: C1S(H1S), C5B(H5B), C3B(H3B), C11B(H11B), C9B(H9B), C9A(H9A), C11A(H11A), C3A(H3A), C5A(H5A), C3C(H3C), C5C(H5C) 3.c Idealised Me refined with riding coordinates: C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC) 3.d Idealised Me refined as rotating group: C16B(H16D,H16E,H16F), C15A(H15A,H15B,H15C), C18A(H18A,H18B,H18C) ; _shelx_res_file ; TITL 1_a.res created by SHELXL-2017/1 at 23:48:02 on 09-Apr-2023 CELL 0.71073 13.9442 14.7482 14.7605 61.08 81.734 65.704 ZERR 1 0.0004 0.0004 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N O Mo I UNIT 79.8 106.2 2.6 28.6 8 4 TEMP -123.15 L.S. 10 PLAN 15 LIST 4 BOND $H fmap 2 acta 51 OMIT 0 OMIT 1 -1 5 OMIT -3 2 0 OMIT 1 0 1 OMIT 0 1 1 OMIT 0 0 1 OMIT 1 1 1 OMIT 1 1 0 OMIT 0 1 0 OMIT 2 4 0 OMIT 6 2 0 OMIT -1 -1 1 OMIT 0 2 1 OMIT -2 -2 2 OMIT -1 5 7 OMIT 0 3 6 OMIT 2 2 0 OMIT -3 2 3 DFIX 1.2 O3S C6S SIZE 0.12 0.1 0.06 WGHT 0.025000 3.628300 FVAR 0.26905 C1S 1 0.957726 -0.234199 0.202831 11.00000 0.04002 0.04918 = 0.04735 -0.02777 0.01300 -0.01915 AFIX 43 H1S 2 1.031453 -0.278379 0.213093 11.00000 -1.20000 AFIX 0 C3S 1 0.981380 -0.206089 0.346572 11.00000 0.07153 0.11758 = 0.09749 -0.08270 0.01347 -0.03927 AFIX 33 H3SA 2 0.936295 -0.166678 0.384549 11.00000 -1.50000 H3SB 2 1.015680 -0.286733 0.394699 11.00000 -1.50000 H3SC 2 1.035242 -0.175576 0.314535 11.00000 -1.50000 AFIX 0 C13B 1 0.698617 0.375039 0.668914 11.00000 0.04469 0.02202 = 0.03789 -0.01475 -0.00585 -0.01023 AFIX 33 H13D 2 0.666948 0.383101 0.608933 11.00000 -1.50000 H13E 2 0.645612 0.422222 0.696490 11.00000 -1.50000 H13F 2 0.757817 0.398825 0.647532 11.00000 -1.50000 AFIX 0 C2B 1 0.737734 0.253687 0.751505 11.00000 0.02414 0.02423 = 0.02781 -0.01460 0.00037 -0.00799 C1B 1 0.728162 0.168893 0.740323 11.00000 0.02438 0.02424 = 0.01780 -0.00968 -0.00141 -0.01017 C15B 1 0.748057 -0.035220 0.808575 11.00000 0.05530 0.02541 = 0.03133 -0.00743 -0.00256 -0.02191 AFIX 33 H15D 2 0.712685 -0.003186 0.740795 11.00000 -1.50000 H15E 2 0.817032 -0.095261 0.815337 11.00000 -1.50000 H15F 2 0.704867 -0.066381 0.863649 11.00000 -1.50000 AFIX 0 C6B 1 0.762883 0.056282 0.817768 11.00000 0.02930 0.02509 = 0.02346 -0.00936 0.00238 -0.01274 C5B 1 0.811770 0.029888 0.908169 11.00000 0.03260 0.02814 = 0.02398 -0.00956 -0.00239 -0.00962 AFIX 43 H5B 2 0.837118 -0.045883 0.962056 11.00000 -1.20000 AFIX 0 C14B 1 0.876231 0.081744 1.021686 11.00000 0.03844 0.05324 = 0.03213 -0.02441 -0.00847 -0.01089 AFIX 33 H14G 2 0.899163 0.000557 1.068225 11.00000 -1.50000 H14H 2 0.937449 0.102177 1.005928 11.00000 -1.50000 H14I 2 0.825443 0.123261 1.055389 11.00000 -1.50000 AFIX 0 C4B 1 0.824614 0.111509 0.921918 11.00000 0.02708 0.03701 = 0.02613 -0.01745 -0.00016 -0.00940 C3B 1 0.785713 0.222129 0.843856 11.00000 0.02981 0.03297 = 0.03076 -0.01991 0.00245 -0.01376 AFIX 43 H3B 2 0.792181 0.278286 0.854043 11.00000 -1.20000 AFIX 0 C16B 1 0.897031 0.071816 0.576332 11.00000 0.02686 0.02547 = 0.02855 -0.01245 -0.00704 0.00079 AFIX 137 H16D 2 0.887646 0.066496 0.645578 11.00000 -1.50000 H16E 2 0.972239 0.036148 0.568420 11.00000 -1.50000 H16F 2 0.858863 0.033310 0.567686 11.00000 -1.50000 AFIX 0 C8B 1 0.854612 0.193747 0.495517 11.00000 0.02213 0.02540 = 0.02347 -0.01453 -0.00387 -0.00541 C7B 1 0.751844 0.270446 0.489894 11.00000 0.01997 0.02326 = 0.02163 -0.01178 0.00120 -0.01014 C12B 1 0.710118 0.381774 0.411737 11.00000 0.01916 0.02195 = 0.02674 -0.01150 -0.00237 -0.00718 C18B 1 0.598361 0.464868 0.402736 11.00000 0.02671 0.01993 = 0.03023 -0.00819 -0.00327 -0.00598 AFIX 33 H18D 2 0.588304 0.537386 0.341347 11.00000 -1.50000 H18E 2 0.549121 0.436075 0.396136 11.00000 -1.50000 H18F 2 0.585100 0.475091 0.464881 11.00000 -1.50000 AFIX 0 C11B 1 0.778326 0.416515 0.336466 11.00000 0.02988 0.02806 = 0.02696 -0.00762 -0.00200 -0.01465 AFIX 43 H11B 2 0.752981 0.491719 0.281538 11.00000 -1.20000 AFIX 0 C17B 1 0.953911 0.384183 0.256411 11.00000 0.03684 0.06192 = 0.04721 -0.01944 0.01429 -0.03059 AFIX 33 H17D 2 1.023534 0.322469 0.271129 11.00000 -1.50000 H17E 2 0.923930 0.407772 0.188642 11.00000 -1.50000 H17F 2 0.960867 0.448028 0.255625 11.00000 -1.50000 AFIX 0 C10B 1 0.882219 0.344615 0.339241 11.00000 0.02596 0.04628 = 0.03146 -0.01862 0.00339 -0.02067 C9B 1 0.918662 0.234002 0.419126 11.00000 0.01713 0.04013 = 0.03458 -0.02122 -0.00133 -0.00774 AFIX 43 H9B 2 0.989564 0.184652 0.421323 11.00000 -1.20000 AFIX 0 C15A 1 0.184475 0.341440 0.011220 11.00000 0.03960 0.03789 = 0.04675 -0.01609 -0.00499 -0.02094 AFIX 137 H15A 2 0.183968 0.308817 0.086912 11.00000 -1.50000 H15B 2 0.134202 0.327167 -0.014806 11.00000 -1.50000 H15C 2 0.164319 0.422918 -0.019466 11.00000 -1.50000 AFIX 0 C6A 1 0.293709 0.288188 -0.018005 11.00000 0.04331 0.03670 = 0.02542 -0.01325 0.00476 -0.02275 C1A 1 0.384533 0.279550 0.019665 11.00000 0.03745 0.02362 = 0.01575 -0.00832 0.00038 -0.00992 C2A 1 0.486978 0.225437 -0.001847 11.00000 0.04252 0.04580 = 0.02662 -0.02248 0.01115 -0.01666 C13A 1 0.584553 0.210853 0.043228 11.00000 0.03024 0.05727 = 0.04436 -0.03112 0.00604 -0.00309 AFIX 33 H13A 2 0.566247 0.234385 0.097350 11.00000 -1.50000 H13B 2 0.633336 0.131409 0.073420 11.00000 -1.50000 H13C 2 0.618235 0.257174 -0.011445 11.00000 -1.50000 AFIX 0 C6S 1 1.077197 -0.516172 0.454444 10.30000 0.05722 C5S 1 0.891943 -0.442074 0.428462 10.30000 0.04350 C7S 1 0.958117 -0.472088 0.579617 10.30000 0.04911 C18A 1 0.412778 0.521212 -0.121930 11.00000 0.02976 0.02966 = 0.02738 -0.00841 0.00932 -0.01590 AFIX 137 H18A 2 0.468138 0.482980 -0.066504 11.00000 -1.50000 H18B 2 0.427971 0.580792 -0.182896 11.00000 -1.50000 H18C 2 0.410530 0.466587 -0.140420 11.00000 -1.50000 AFIX 0 C12A 1 0.307917 0.572297 -0.085037 11.00000 0.02645 0.02258 = 0.02251 -0.00925 0.00388 -0.01435 C7A 1 0.274542 0.519389 0.014123 11.00000 0.02452 0.01602 = 0.01811 -0.00360 -0.00251 -0.00971 C8A 1 0.178244 0.569028 0.048379 11.00000 0.02387 0.02136 = 0.02148 -0.00847 0.00205 -0.01125 C16A 1 0.144257 0.513876 0.155797 11.00000 0.03135 0.02631 = 0.02403 -0.00850 0.00849 -0.01030 AFIX 33 H16A 2 0.074096 0.564368 0.161963 11.00000 -1.50000 H16B 2 0.141786 0.443091 0.168947 11.00000 -1.50000 H16C 2 0.194706 0.498168 0.206600 11.00000 -1.50000 AFIX 0 C9A 1 0.111196 0.676913 -0.023410 11.00000 0.02604 0.01978 = 0.02869 -0.00874 -0.00165 -0.00671 AFIX 43 H9A 2 0.045262 0.713862 -0.002793 11.00000 -1.20000 AFIX 0 C17A 1 0.062984 0.845189 -0.201649 11.00000 0.04220 0.02649 = 0.02938 -0.00437 -0.00721 -0.00458 AFIX 33 H17A 2 -0.002183 0.869537 -0.168965 11.00000 -1.50000 H17B 2 0.095315 0.900032 -0.225512 11.00000 -1.50000 H17C 2 0.046730 0.839992 -0.260977 11.00000 -1.50000 AFIX 0 C10A 1 0.138443 0.731448 -0.124012 11.00000 0.03190 0.02110 = 0.02146 -0.00407 -0.00482 -0.00994 C11A 1 0.236304 0.679485 -0.152305 11.00000 0.03322 0.02414 = 0.02007 -0.00435 -0.00015 -0.01540 AFIX 43 H11A 2 0.255678 0.718287 -0.220348 11.00000 -1.20000 AFIX 0 N1S 3 0.917865 -0.190280 0.266851 11.00000 0.04070 0.06752 = 0.05858 -0.04105 0.01347 -0.02047 N2S 3 0.978256 -0.479655 0.483794 10.30000 0.03320 O3 4 0.247021 0.223020 0.309817 11.00000 0.02467 0.02029 = 0.02124 -0.00548 -0.00395 -0.00693 O9 4 0.166122 0.124480 0.490910 11.00000 0.01565 0.02647 = 0.02813 -0.01114 0.00019 -0.00726 O2 4 0.366748 0.378300 0.310973 11.00000 0.02767 0.01863 = 0.02265 -0.00593 -0.00535 -0.00740 O8 4 0.280729 0.247147 0.478612 11.00000 0.01728 0.01854 = 0.02801 -0.01370 0.00068 -0.00333 O7 4 0.370969 0.380357 0.493187 11.00000 0.03233 0.01938 = 0.03032 -0.01303 -0.00275 -0.00839 O6 4 0.549724 0.242099 0.438128 11.00000 0.02259 0.01464 = 0.01824 -0.00620 -0.00151 -0.00972 O5 4 0.745453 0.119523 0.392678 11.00000 0.02133 0.02390 = 0.02223 -0.00855 0.00100 -0.01316 O12 4 0.635557 -0.007981 0.394036 11.00000 0.01500 0.01796 = 0.01532 -0.00879 0.00220 -0.00718 O13 4 0.457230 0.116632 0.434345 11.00000 0.01526 0.01414 = 0.01481 -0.00602 0.00063 -0.00605 O1 4 0.577852 0.220291 0.257904 11.00000 0.02612 0.02146 = 0.01652 -0.00426 -0.00014 -0.01300 O10 4 0.361479 -0.004683 0.439666 11.00000 0.01556 0.01459 = 0.01316 -0.00503 -0.00097 -0.00691 O11 4 0.543031 -0.142142 0.396304 11.00000 0.01976 0.01773 = 0.01710 -0.00936 0.00143 -0.00774 O4 4 0.461199 0.082693 0.255082 11.00000 0.02216 0.02279 = 0.01517 -0.00639 -0.00063 -0.01058 O1S 4 0.912241 -0.225163 0.133229 11.00000 0.05147 0.09316 = 0.05681 -0.04795 0.00981 -0.02268 O2S 4 0.894620 -0.424763 0.336748 10.20000 0.08264 O3S 4 1.082875 -0.496073 0.370791 10.10000 0.04634 MO4 5 0.497618 -0.006364 0.383182 11.00000 0.01440 0.01359 = 0.01124 -0.00545 0.00045 -0.00625 MO1 5 0.618350 0.136038 0.386095 11.00000 0.01712 0.01493 = 0.01285 -0.00420 0.00055 -0.00897 MO2 5 0.397161 0.292094 0.441670 11.00000 0.01978 0.01254 = 0.01960 -0.00698 -0.00281 -0.00490 MO3 5 0.278289 0.142285 0.440125 11.00000 0.01327 0.01385 = 0.01737 -0.00595 -0.00149 -0.00389 I1A 6 0.370822 0.350322 0.118633 11.00000 0.02471 0.02060 = 0.01483 -0.00617 -0.00235 -0.00492 I1B 6 0.649869 0.210498 0.603499 11.00000 0.02189 0.02252 = 0.02041 -0.00940 -0.00109 -0.01023 PART 1 C3A 1 0.489449 0.198884 -0.079495 10.50000 0.04046 AFIX 43 H3A 2 0.555808 0.170231 -0.104547 10.50000 -1.20000 AFIX 0 C4A 1 0.398078 0.211912 -0.124546 10.50000 0.04504 C14A 1 0.412239 0.173008 -0.205761 10.50000 0.07001 AFIX 33 H14A 2 0.487398 0.142281 -0.216598 10.50000 -1.50000 H14B 2 0.384421 0.114535 -0.181893 10.50000 -1.50000 H14C 2 0.374032 0.237117 -0.271168 10.50000 -1.50000 AFIX 0 C5A 1 0.298050 0.260354 -0.092077 10.50000 0.04498 AFIX 43 H5A 2 0.235421 0.272666 -0.122625 10.50000 -1.20000 AFIX 0 PART 2 C3C 1 0.501895 0.161823 -0.055709 10.50000 0.04290 AFIX 43 H3C 2 0.571180 0.116525 -0.063312 10.50000 -1.20000 AFIX 0 C4C 1 0.420039 0.166143 -0.094428 10.50000 0.04630 C14C 1 0.432955 0.104664 -0.157533 10.50000 0.07134 AFIX 33 H14D 2 0.363247 0.117999 -0.179513 10.50000 -1.50000 H14E 2 0.471396 0.133152 -0.218815 10.50000 -1.50000 H14F 2 0.472466 0.023591 -0.114559 10.50000 -1.50000 AFIX 0 C5C 1 0.318854 0.223548 -0.076313 10.50000 0.04034 AFIX 43 H5C 2 0.261920 0.221563 -0.102740 10.50000 -1.20000 AFIX 0 PART 3 C2S 1 0.800920 -0.168353 0.282876 10.20000 0.05332 AFIX 133 H2SA 2 0.758812 -0.108165 0.217998 10.20000 -1.50000 H2SB 2 0.778786 -0.145514 0.337355 10.20000 -1.50000 H2SC 2 0.790384 -0.237359 0.303523 10.20000 -1.50000 AFIX 0 PART 4 C4S 1 0.810030 -0.113813 0.257462 10.80000 0.06560 AFIX 133 H4SA 2 0.772231 -0.102363 0.199284 10.80000 -1.50000 H4SB 2 0.807840 -0.041387 0.244993 10.80000 -1.50000 H4SC 2 0.776487 -0.145546 0.321706 10.80000 -1.50000 AFIX 0 HKLF 4 REM REM R1 = 0.0259 for 11019 Fo > 4sig(Fo) and 0.0296 for all 12209 data REM 563 parameters refined using 1 restraints END WGHT 0.0250 3.6283 REM Highest difference peak 0.817, deepest hole -0.707, 1-sigma level 0.104 Q1 1 0.8778 -0.4134 0.3951 11.00000 0.05 0.82 Q2 1 0.3818 0.3085 0.1014 11.00000 0.05 0.76 Q3 1 0.9803 -0.4517 0.5759 11.00000 0.05 0.74 Q4 1 0.9795 -0.4678 0.5056 11.00000 0.05 0.72 Q5 1 0.3811 0.2200 -0.2378 11.00000 0.05 0.72 Q6 1 0.4399 0.1353 -0.1834 11.00000 0.05 0.72 Q7 1 0.9989 -0.5450 0.6141 11.00000 0.05 0.70 Q8 1 1.0963 -0.4907 0.4571 11.00000 0.05 0.69 Q9 1 0.9444 -0.4812 0.4429 11.00000 0.05 0.69 Q10 1 0.7387 0.3779 0.6086 11.00000 0.05 0.67 Q11 1 0.8898 -0.4771 0.4672 11.00000 0.05 0.67 Q12 1 0.9617 -0.4637 0.3516 11.00000 0.05 0.66 Q13 1 0.3783 0.1694 -0.0909 11.00000 0.05 0.64 Q14 1 0.4474 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8.50 7 -3 10 46.50 7.90 -6 3 -10 -0.30 1.70 6 -3 10 0.10 1.40 -5 3 -10 401.36 19.70 5 -3 10 392.26 19.50 -4 3 -10 760.02 29.90 4 -3 10 743.93 26.10 4 -3 10 736.63 28.70 -3 3 -10 209.48 22.80 3 -3 10 156.88 10.60 3 -3 10 148.19 9.10 -2 3 -10 8.40 3.10 2 -3 10 10.00 3.10 2 -3 10 3.80 2.10 2 -3 10 2.80 1.50 -1 3 -10 28.90 5.70 1 -3 10 28.30 6.10 1 -3 10 23.90 3.90 1 -3 10 20.00 4.20 0 -3 10 22.30 4.30 0 -3 10 14.00 3.80 0 -3 10 17.20 3.30 0 -3 10 17.40 3.60 -1 -3 10 16.40 3.60 -1 -3 10 15.00 3.10 -1 -3 10 13.70 3.70 -1 -3 10 13.90 3.10 -2 -3 10 57.59 4.90 -2 -3 10 61.09 8.00 -2 -3 10 62.59 5.30 -3 -3 10 106.89 6.60 -3 -3 10 146.49 18.00 -4 -3 10 520.95 16.90 -4 -3 10 529.25 17.40 -4 -3 10 546.35 23.10 -5 -3 10 285.87 15.30 -5 -3 10 256.77 8.80 -5 -3 10 241.18 8.90 -6 -3 10 37.50 6.60 -7 -3 10 20.00 4.80 -8 -3 10 2.10 2.10 -9 -3 10 69.09 9.40 -10 -3 10 4.70 3.00 -11 -3 10 54.59 8.70 -12 -3 10 4.70 3.50 -14 -3 10 355.26 20.90 -11 3 -9 136.29 11.20 11 -3 9 199.78 27.60 -10 3 -9 76.49 9.80 10 -3 9 66.69 10.00 -9 3 -9 0.00 2.00 9 -3 9 -0.50 1.70 -8 3 -9 284.17 16.00 8 -3 9 292.17 17.40 -7 3 -9 176.78 14.10 7 -3 9 174.88 12.80 -6 3 -9 229.68 13.90 6 -3 9 232.08 14.40 -5 3 -9 2160.78 61.89 5 -3 9 2031.10 61.69 5 -3 9 1880.31 60.49 -4 3 -9 2157.18 63.49 4 -3 9 2130.89 63.09 4 -3 9 2036.90 63.09 4 -3 9 2147.59 60.39 -3 3 -9 94.09 10.00 3 -3 9 93.39 6.90 3 -3 9 83.29 9.20 3 -3 9 98.49 8.50 3 -3 9 86.59 7.60 -2 3 -9 230.18 13.10 2 -3 9 208.88 11.70 2 -3 9 203.08 10.40 2 -3 9 206.28 12.70 -1 3 -9 211.18 12.70 1 -3 9 218.68 13.00 1 -3 9 201.18 11.60 1 -3 9 239.98 11.90 1 -3 9 218.48 10.50 0 -3 9 345.57 17.20 0 -3 9 358.66 14.30 0 -3 9 367.46 15.80 0 -3 9 345.67 14.80 -1 -3 9 1.10 1.40 -1 -3 9 -0.40 0.90 -1 -3 9 -0.60 0.80 -1 -3 9 2.00 1.70 -1 -3 9 2.30 1.30 -2 -3 9 283.37 15.20 -2 -3 9 275.37 12.20 -2 -3 9 277.87 14.40 -2 -3 9 295.57 12.00 -3 -3 9 884.41 30.80 -3 -3 9 869.61 25.90 -3 -3 9 822.82 31.20 -3 -3 9 868.01 26.40 -4 -3 9 2126.19 64.89 -4 -3 9 2247.18 64.49 -4 -3 9 2213.98 57.89 -5 -3 9 546.15 23.60 -5 -3 9 576.14 16.20 -5 -3 9 587.04 23.40 -5 -3 9 547.85 16.30 -6 -3 9 24.70 5.00 -7 -3 9 154.28 11.00 -8 -3 9 6.10 2.70 -9 -3 9 25.00 5.20 -10 -3 9 8.30 3.30 -11 -3 9 35.00 6.60 -12 -3 9 123.89 11.00 -13 -3 9 476.55 23.80 -15 -3 9 60.49 9.50 -12 3 -8 2.20 2.30 -11 3 -8 1.40 2.10 11 -3 8 -2.20 1.20 -10 3 -8 11.80 3.70 10 -3 8 3.30 3.10 9 -3 8 4.10 2.70 -8 3 -8 0.60 2.00 8 -3 8 3.60 2.70 8 -3 8 4.40 2.70 -7 3 -8 98.89 10.10 7 -3 8 98.99 8.30 7 -3 8 71.99 9.00 -6 3 -8 863.81 30.10 6 -3 8 735.43 28.80 6 -3 8 846.12 31.20 -5 3 -8 1270.77 40.60 5 -3 8 1225.18 40.30 5 -3 8 1230.18 39.00 5 -3 8 1209.08 41.20 -4 3 -8 186.88 11.40 4 -3 8 191.18 12.10 4 -3 8 179.88 13.00 4 -3 8 211.58 12.10 4 -3 8 182.28 10.30 -3 3 -8 115.29 8.70 3 -3 8 125.89 7.80 3 -3 8 111.39 8.60 3 -3 8 121.69 8.60 -2 3 -8 268.87 14.10 2 -3 8 306.27 12.80 2 -3 8 283.67 13.60 2 -3 8 266.67 14.30 2 -3 8 280.27 14.00 -1 3 -8 21.00 4.30 1 -3 8 21.20 3.50 1 -3 8 23.10 4.20 1 -3 8 18.90 4.30 1 -3 8 15.00 3.30 0 -3 8 413.76 16.90 0 -3 8 439.86 16.70 0 -3 8 438.66 19.00 -1 -3 8 862.61 29.00 -1 -3 8 856.41 27.50 -1 -3 8 856.51 30.40 -1 -3 8 859.51 26.90 -1 -3 8 857.41 29.40 -2 -3 8 127.49 8.70 -2 -3 8 124.49 7.30 -2 -3 8 135.69 7.10 -2 -3 8 135.49 9.40 -3 -3 8 41.80 6.00 -3 -3 8 39.10 3.30 -3 -3 8 39.40 4.10 -3 -3 8 29.00 5.10 -4 -3 8 132.69 9.20 -4 -3 8 143.99 6.40 -4 -3 8 148.99 6.20 -5 -3 8 0.30 0.50 -5 -3 8 2.60 0.80 -5 -3 8 2.10 1.80 -5 -3 8 3.00 2.10 -6 -3 8 1.30 1.70 -6 -3 8 1.50 1.60 -7 -3 8 225.98 13.30 -7 -3 8 229.78 13.00 -8 -3 8 485.75 21.20 -9 -3 8 360.46 17.80 -10 -3 8 70.39 8.90 -11 -3 8 311.07 17.20 -12 -3 8 45.90 7.90 -13 -3 8 224.38 15.00 -14 -3 8 333.07 19.30 -13 3 -7 5.90 2.90 -12 3 -7 7.40 3.20 12 -3 7 7.00 3.90 -11 3 -7 25.60 5.20 -10 3 -7 187.98 12.10 10 -3 7 181.78 13.90 -9 3 -7 105.49 8.60 9 -3 7 90.89 11.10 9 -3 7 93.39 7.90 -8 3 -7 9.00 3.00 -8 3 -7 18.50 4.30 8 -3 7 18.80 4.20 8 -3 7 12.50 4.00 -7 3 -7 2.30 1.80 -7 3 -7 -0.10 1.10 7 -3 7 -1.30 1.30 -6 3 -7 7.30 2.60 -6 3 -7 7.20 2.50 6 -3 7 5.30 2.40 6 -3 7 5.20 4.20 -5 3 -7 258.67 13.00 5 -3 7 244.48 12.50 5 -3 7 234.88 12.60 5 -3 7 235.08 13.30 5 -3 7 245.48 14.00 -4 3 -7 76.09 8.10 4 -3 7 75.99 8.90 4 -3 7 78.39 6.70 4 -3 7 64.69 7.30 4 -3 7 67.99 5.90 -3 3 -7 135.59 8.90 3 -3 7 125.39 8.50 3 -3 7 121.79 8.80 3 -3 7 137.99 8.10 3 -3 7 126.89 8.70 -2 3 -7 4.50 2.00 2 -3 7 3.90 1.80 2 -3 7 2.30 1.60 2 -3 7 2.70 1.80 2 -3 7 1.40 1.40 -1 3 -7 1043.90 33.80 1 -3 7 1052.49 32.40 1 -3 7 1028.30 33.00 1 -3 7 1063.49 33.70 1 -3 7 1027.60 33.90 0 3 -7 667.23 23.70 0 -3 7 635.74 21.50 0 -3 7 635.74 23.60 0 -3 7 632.34 21.10 0 -3 7 632.24 22.10 -1 -3 7 7.90 2.50 -1 -3 7 5.30 1.70 -1 -3 7 4.00 1.80 -1 -3 7 4.70 2.30 -2 -3 7 348.37 12.90 -2 -3 7 373.76 13.50 -2 -3 7 342.87 15.10 -2 -3 7 355.16 15.90 -3 -3 7 153.18 6.80 -3 -3 7 146.99 9.10 -3 -3 7 154.98 7.10 -3 -3 7 175.08 10.30 -4 -3 7 31.10 2.40 -4 -3 7 26.50 4.70 -4 -3 7 31.60 2.50 -4 -3 7 42.60 5.90 -5 -3 7 84.99 3.30 -5 -3 7 91.19 9.30 -5 -3 7 74.29 6.50 -5 -3 7 79.39 3.30 -6 -3 7 6.60 2.40 -6 -3 7 8.90 2.70 -7 -3 7 83.29 8.70 -7 -3 7 86.09 7.50 -8 -3 7 123.79 9.10 9 3 -7 19.00 4.20 -9 -3 7 21.90 4.60 -10 -3 7 818.22 40.60 -11 -3 7 512.15 22.70 -12 -3 7 54.79 8.40 -13 -3 7 528.95 24.40 -14 -3 7 250.37 15.90 -15 -3 7 10.30 4.00 -16 -3 7 5.70 3.20 -13 3 -6 1.30 1.70 13 -3 6 4.50 3.20 -12 3 -6 31.10 6.70 12 -3 6 45.40 8.20 -11 3 -6 55.79 7.50 11 -3 6 51.69 6.80 11 -3 6 66.89 9.80 -10 3 -6 19.40 4.40 10 -3 6 16.10 4.80 10 -3 6 23.20 4.60 -9 3 -6 7.60 2.80 9 -3 6 8.10 3.40 9 -3 6 11.00 3.60 -8 3 -6 -1.10 1.00 -8 3 -6 1.50 1.60 8 -3 6 1.40 1.30 8 -3 6 1.30 2.00 -7 3 -6 99.09 10.50 -7 3 -6 86.79 7.20 7 -3 6 82.79 6.80 7 -3 6 95.99 15.70 -6 3 -6 447.96 18.60 -6 3 -6 455.15 18.80 6 -3 6 460.55 18.60 6 -3 6 468.15 20.80 6 -3 6 501.75 20.70 -5 3 -6 547.45 20.90 -5 3 -6 606.84 21.70 5 -3 6 543.45 21.20 5 -3 6 604.44 23.50 5 -3 6 571.14 22.50 5 -3 6 556.14 21.10 -4 3 -6 305.17 13.60 4 -3 6 288.47 14.00 4 -3 6 310.57 13.60 4 -3 6 288.67 14.50 4 -3 6 282.07 13.40 3 -3 6 2014.00 56.99 3 -3 6 2004.00 57.59 3 -3 6 1950.50 56.39 -2 3 -6 696.63 24.00 2 -3 6 693.73 24.20 2 -3 6 686.63 24.20 2 -3 6 686.93 23.70 -1 3 -6 62.79 5.50 1 -3 6 62.59 4.90 1 -3 6 68.59 5.70 1 -3 6 71.19 5.60 1 -3 6 60.59 5.00 0 3 -6 630.24 22.30 0 -3 6 623.84 21.20 0 -3 6 650.63 20.70 0 -3 6 612.54 22.40 -1 -3 6 138.99 8.10 -1 -3 6 137.29 8.50 -1 -3 6 146.19 7.20 -1 -3 6 132.19 7.20 -2 -3 6 2.20 1.30 -2 -3 6 -0.90 0.60 -2 -3 6 2.00 1.10 -2 -3 6 2.10 1.20 -3 -3 6 12.30 2.00 -3 -3 6 14.10 3.20 -3 -3 6 9.20 2.50 -3 -3 6 10.50 1.80 -4 -3 6 57.29 3.20 -4 -3 6 56.29 6.70 -4 -3 6 58.69 3.10 -4 -3 6 62.39 5.50 -5 -3 6 1247.18 38.20 -5 -3 6 1227.78 38.70 -6 -3 6 1538.95 46.00 7 3 -6 113.29 7.90 -7 -3 6 115.89 8.20 -8 -3 6 42.10 6.20 9 3 -6 87.59 7.30 -9 -3 6 90.89 9.40 10 3 -6 139.69 9.70 -10 -3 6 159.68 10.70 -12 -3 6 4.60 2.60 -13 -3 6 38.70 6.80 -14 -3 6 103.29 11.50 -15 -3 6 178.48 13.40 -16 -3 6 5.70 3.20 -14 3 -5 0.10 1.30 -13 3 -5 396.56 23.70 13 -3 5 363.86 21.40 -12 3 -5 1098.59 36.30 12 -3 5 1094.99 41.00 12 -3 5 974.30 34.50 -11 3 -5 501.15 20.80 11 -3 5 531.15 24.60 11 -3 5 453.55 19.50 -10 3 -5 4.50 2.30 10 -3 5 5.20 2.20 10 -3 5 1.80 2.10 -9 3 -5 62.29 7.00 9 -3 5 68.49 7.30 9 -3 5 85.59 9.70 -8 3 -5 382.86 16.10 -8 3 -5 352.56 17.00 8 -3 5 365.46 17.90 8 -3 5 333.77 15.10 -7 3 -5 817.52 29.40 -7 3 -5 856.71 28.10 7 -3 5 828.92 30.20 7 -3 5 815.32 30.60 7 -3 5 804.02 27.10 -6 3 -5 21.00 3.80 -6 3 -5 32.70 5.10 6 -3 5 18.80 4.10 6 -3 5 25.10 4.70 6 -3 5 18.70 3.50 -5 3 -5 1229.08 37.40 -5 3 -5 1236.88 38.00 5 -3 5 1208.28 39.10 5 -3 5 1194.98 37.00 5 -3 5 1282.97 38.60 5 -3 5 1273.77 40.00 -3 3 -5 4287.47 126.99 3 -3 5 4049.40 126.39 3 -3 5 4102.59 131.69 3 -3 5 4082.49 133.59 -2 3 -5 1.30 1.20 2 -3 5 4.50 1.80 2 -3 5 3.70 1.50 2 -3 5 1.20 1.10 2 -3 5 0.40 1.00 -1 3 -5 1326.07 40.60 1 -3 5 1270.97 37.90 1 -3 5 1285.37 37.40 1 -3 5 1285.77 38.10 0 -3 5 1382.56 40.50 -1 -3 5 105.29 5.60 -1 -3 5 93.79 6.50 -1 -3 5 101.19 6.30 -1 -3 5 102.79 5.80 -2 -3 5 308.37 13.40 -2 -3 5 322.07 11.30 -2 -3 5 317.27 11.00 -2 -3 5 323.47 13.00 -3 -3 5 521.45 19.40 -3 -3 5 527.95 18.80 -3 -3 5 546.65 15.80 -3 -3 5 539.35 16.00 -4 -3 5 1199.28 36.80 -4 -3 5 1219.48 36.20 5 3 -5 2633.24 89.19 -5 -3 5 2660.13 90.29 6 3 -5 750.42 25.00 -6 -3 5 736.23 25.20 7 3 -5 29.20 4.50 -7 -3 5 36.60 5.40 8 3 -5 66.89 7.40 -8 -3 5 61.69 6.90 9 3 -5 23.90 4.90 -9 -3 5 16.10 3.80 10 3 -5 485.95 19.50 -10 -3 5 450.65 19.60 11 3 -5 276.37 14.20 -11 -3 5 275.67 14.80 -12 -3 5 4.30 2.70 -13 -3 5 2.30 2.10 -14 -3 5 106.49 11.80 -15 -3 5 211.48 14.50 -16 -3 5 23.40 5.90 -17 -3 5 -1.10 1.90 -14 3 -4 85.99 9.30 14 -3 4 65.79 9.80 -13 3 -4 731.33 27.20 13 -3 4 768.42 35.40 13 -3 4 673.23 26.10 -12 3 -4 423.36 18.60 12 -3 4 400.26 17.60 12 -3 4 438.56 22.20 -11 3 -4 5.10 2.30 11 -3 4 10.10 4.10 11 -3 4 5.30 2.10 -10 3 -4 33.00 5.10 10 -3 4 34.60 6.70 10 -3 4 25.30 4.40 -9 3 -4 5.90 2.30 9 -3 4 11.40 2.80 9 -3 4 7.00 3.00 -8 3 -4 0.70 1.30 -8 3 -4 2.30 2.00 8 -3 4 1.60 1.40 8 -3 4 -1.00 1.70 8 -3 4 -0.10 1.50 -7 3 -4 31.70 4.70 -7 3 -4 26.50 4.90 7 -3 4 32.60 5.60 7 -3 4 27.90 4.10 7 -3 4 24.50 5.00 -6 3 -4 128.69 7.70 -6 3 -4 137.39 8.80 6 -3 4 139.79 7.80 6 -3 4 130.59 9.10 6 -3 4 130.99 9.30 -5 3 -4 994.00 32.50 5 -3 4 1098.49 33.50 5 -3 4 1029.10 34.00 5 -3 4 1028.20 31.30 5 -3 4 1035.00 33.70 4 -3 4 2278.37 63.99 -3 3 -4 726.33 24.00 -3 3 -4 745.93 23.70 3 -3 4 766.22 25.00 3 -3 4 758.12 25.40 3 -3 4 759.32 24.00 -2 3 -4 160.68 8.10 2 -3 4 162.08 8.40 2 -3 4 163.88 8.70 2 -3 4 163.48 8.20 2 -3 4 167.58 8.20 -1 3 -4 49.40 5.10 1 -3 4 42.70 7.00 1 -3 4 38.30 4.30 1 -3 4 36.60 4.10 1 -3 4 32.80 3.90 0 3 -4 215.08 9.70 0 -3 4 220.18 9.40 0 -3 4 216.98 9.10 0 -3 4 231.48 9.40 0 -3 4 216.28 9.80 -1 -3 4 262.77 10.00 -1 -3 4 274.77 11.30 -1 -3 4 262.87 9.80 -1 -3 4 246.18 10.40 -2 -3 4 33.70 4.00 -2 -3 4 30.10 2.50 -2 -3 4 30.20 2.40 -3 -3 4 6.70 1.20 -3 -3 4 7.40 1.80 -3 -3 4 2.90 0.80 -3 -3 4 4.90 1.80 4 3 -4 3.20 1.40 -4 -3 4 6.30 1.90 -4 -3 4 6.70 1.00 -4 -3 4 6.60 1.00 5 3 -4 57.79 4.70 -5 -3 4 59.49 4.90 6 3 -4 733.83 24.70 -6 -3 4 801.82 25.50 7 3 -4 869.31 28.20 -7 -3 4 899.61 28.90 8 3 -4 594.34 21.50 -8 -3 4 611.24 22.20 9 3 -4 816.42 28.20 -9 -3 4 877.11 29.10 10 3 -4 28.50 1.50 10 3 -4 24.40 1.40 -10 -3 4 25.80 4.90 11 3 -4 264.67 8.20 11 3 -4 259.27 13.40 11 3 -4 257.57 8.20 -11 -3 4 265.77 14.20 12 3 -4 394.66 11.70 12 3 -4 361.36 11.60 -12 -3 4 355.86 17.60 13 3 -4 7.20 1.50 13 3 -4 9.20 1.70 -13 -3 4 6.20 2.90 14 3 -4 677.83 20.50 14 3 -4 661.33 20.50 -14 -3 4 754.12 29.10 15 3 -4 1017.90 29.10 15 3 -4 1001.10 29.20 -15 -3 4 1046.80 38.20 16 3 -4 203.18 8.90 16 3 -4 218.98 10.40 -16 -3 4 226.88 15.10 -17 -3 4 0.90 2.20 -14 3 -3 1.30 1.90 14 -3 3 -0.80 1.70 -13 3 -3 224.78 12.70 13 -3 3 218.58 12.00 13 -3 3 235.48 15.70 -12 3 -3 342.47 16.00 12 -3 3 334.27 16.70 12 -3 3 335.07 18.70 -11 3 -3 268.37 13.40 11 -3 3 275.17 16.00 11 -3 3 243.58 12.20 -10 3 -3 113.99 8.00 10 -3 3 106.99 9.40 10 -3 3 109.09 7.30 -9 3 -3 55.09 7.40 -9 3 -3 49.99 6.00 9 -3 3 60.69 8.10 9 -3 3 42.70 5.20 -8 3 -3 98.69 8.10 -8 3 -3 118.79 7.40 8 -3 3 102.09 8.40 8 -3 3 95.39 8.40 8 -3 3 108.19 6.70 -7 3 -3 596.94 22.80 -7 3 -3 651.83 22.00 7 -3 3 572.34 23.10 7 -3 3 609.34 20.40 -6 3 -3 59.59 6.90 -6 3 -3 69.09 5.10 6 -3 3 73.09 8.10 6 -3 3 57.09 4.60 6 -3 3 54.39 7.00 -5 3 -3 488.75 16.60 -5 3 -3 482.85 18.10 5 -3 3 451.45 18.20 5 -3 3 469.75 16.20 5 -3 3 474.95 18.80 5 -3 3 455.95 18.20 4 -3 3 1703.63 49.20 -3 3 -3 641.14 20.30 -3 3 -3 629.74 21.20 3 -3 3 703.13 22.00 3 -3 3 642.24 21.80 3 -3 3 665.03 22.30 3 -3 3 632.74 20.30 -2 3 -3 88.59 5.40 -2 3 -3 87.59 5.10 2 -3 3 78.29 5.60 2 -3 3 89.59 5.60 2 -3 3 87.59 5.20 2 -3 3 86.39 5.70 -1 3 -3 186.58 8.10 1 -3 3 181.48 8.50 1 -3 3 166.78 8.00 1 -3 3 188.88 8.20 1 -3 3 194.48 8.40 0 -3 3 44.60 3.50 0 -3 3 44.80 3.60 0 -3 3 43.80 3.40 0 -3 3 43.90 3.50 -1 -3 3 480.75 15.80 -1 -3 3 449.56 15.00 -1 -3 3 456.95 14.60 -2 -3 3 1374.86 49.30 -2 -3 3 1454.95 52.19 -2 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87.39 11.70 -9 -19 -6 117.09 9.60 10 19 6 491.15 26.60 -10 -19 -6 466.15 22.00 11 19 6 318.07 21.40 -11 -19 -6 306.47 17.60 4 19 7 109.59 19.40 -4 -19 -7 102.19 13.00 5 19 7 96.59 12.80 -5 -19 -7 103.29 6.70 -5 -19 -7 109.19 13.40 6 19 7 22.30 6.30 -6 -19 -7 22.90 4.30 -6 -19 -7 15.90 5.60 7 19 7 -1.00 1.50 -7 -19 -7 3.90 3.30 -7 -19 -7 0.60 1.40 8 19 7 53.29 9.00 -8 -19 -7 63.59 8.00 -8 -19 -7 36.70 7.80 9 19 7 295.07 18.60 -9 -19 -7 245.88 17.20 -9 -19 -7 276.17 15.50 10 19 7 408.86 22.60 -10 -19 -7 431.56 20.90 11 19 7 81.09 11.20 -11 -19 -7 74.29 9.60 12 19 7 9.30 4.10 -12 -19 -7 12.20 4.30 -3 -19 -8 21.50 6.10 4 19 8 -2.10 1.50 -4 -19 -8 0.30 1.90 5 19 8 1.40 2.40 -5 -19 -8 0.70 1.30 -5 -19 -8 -0.30 1.50 6 19 8 6.30 3.60 -6 -19 -8 1.80 2.60 -6 -19 -8 1.80 1.70 7 19 8 25.10 6.60 7 19 8 12.10 4.30 -7 -19 -8 8.80 4.50 -7 -19 -8 8.30 2.80 8 19 8 5.40 3.70 -8 -19 -8 6.00 2.50 -8 -19 -8 3.70 3.10 9 19 8 27.40 6.80 -9 -19 -8 33.00 6.10 -9 -19 -8 34.60 7.10 10 19 8 246.48 17.30 -10 -19 -8 302.07 16.80 11 19 8 201.48 15.20 -11 -19 -8 210.58 14.30 12 19 8 99.49 11.90 -12 -19 -8 94.79 11.40 -3 -19 -9 3.70 3.00 4 19 9 34.00 8.80 -4 -19 -9 56.59 9.30 5 19 9 72.99 11.10 -5 -19 -9 76.89 5.80 -5 -19 -9 69.69 10.30 6 19 9 56.99 9.30 -6 -19 -9 61.39 10.00 -6 -19 -9 42.00 5.70 7 19 9 10.10 3.10 7 19 9 11.40 4.50 -7 -19 -9 12.10 5.10 -7 -19 -9 13.10 3.50 8 19 9 -0.40 2.30 -8 -19 -9 1.20 1.60 -8 -19 -9 1.50 2.90 9 19 9 54.29 9.10 -9 -19 -9 74.69 10.70 -9 -19 -9 72.09 8.80 10 19 9 121.99 13.60 -10 -19 -9 108.19 11.60 11 19 9 54.29 9.20 -11 -19 -9 54.59 8.50 12 19 9 10.60 4.60 -12 -19 -9 8.10 3.50 -3 -19 -10 305.67 19.30 4 19 10 102.99 19.10 -4 -19 -10 67.89 9.70 5 19 10 22.70 6.50 -5 -19 -10 14.50 5.40 -5 -19 -10 15.20 3.10 6 19 10 44.40 8.20 -6 -19 -10 57.99 14.50 -6 -19 -10 39.20 5.50 7 19 10 20.30 4.40 7 19 10 19.80 6.10 -7 -19 -10 15.80 3.90 -7 -19 -10 16.90 5.30 8 19 10 17.20 5.60 -8 -19 -10 17.60 4.40 -8 -19 -10 26.10 6.40 9 19 10 26.00 6.60 -9 -19 -10 43.40 9.20 -9 -19 -10 35.20 6.50 10 19 10 48.80 8.50 -10 -19 -10 36.40 6.80 11 19 10 58.89 9.40 -11 -19 -10 55.09 8.60 12 19 10 11.60 4.50 -12 -19 -10 11.30 4.10 -3 -19 -11 116.89 13.50 -4 -19 -11 2.10 2.70 5 19 11 6.20 3.60 -5 -19 -11 8.50 2.60 -5 -19 -11 4.80 3.60 6 19 11 3.50 2.80 -6 -19 -11 0.50 1.70 -6 -19 -11 1.30 1.50 7 19 11 81.19 11.70 -7 -19 -11 55.79 8.60 -7 -19 -11 73.29 8.40 8 19 11 89.49 12.10 -8 -19 -11 92.99 11.30 -8 -19 -11 90.89 9.80 9 19 11 43.30 8.30 -9 -19 -11 49.80 7.70 -9 -19 -11 40.80 7.50 10 19 11 19.40 5.70 -10 -19 -11 19.70 5.20 11 19 11 57.89 9.30 -11 -19 -11 55.69 8.70 12 19 11 11.90 4.80 -3 -19 -12 489.15 25.20 -4 -19 -12 26.50 6.50 -5 -19 -12 7.10 3.50 -5 -19 -12 7.90 2.60 6 19 12 13.00 5.50 -6 -19 -12 21.30 4.40 -6 -19 -12 8.30 3.80 7 19 12 1.30 2.30 -7 -19 -12 5.50 3.40 -7 -19 -12 4.60 2.60 8 19 12 29.50 6.80 -8 -19 -12 22.60 5.10 -8 -19 -12 23.90 5.80 9 19 12 17.30 5.40 -9 -19 -12 15.60 4.50 -9 -19 -12 17.50 4.90 10 19 12 67.59 10.50 -10 -19 -12 59.39 8.80 -10 -19 -12 65.99 9.30 -11 -19 -12 254.97 16.40 -4 -19 -13 13.30 4.40 -5 -19 -13 10.90 4.00 -5 -19 -13 14.00 3.50 -6 -19 -13 -0.20 1.10 -6 -19 -13 1.40 2.20 -7 -19 -13 15.40 4.10 -7 -19 -13 7.00 3.20 -8 -19 -13 6.70 3.00 -8 -19 -13 6.10 2.90 -9 -19 -13 3.30 2.20 -9 -19 -13 3.60 2.70 -10 -19 -13 28.00 6.20 -10 -19 -13 34.60 7.20 -5 -19 -14 -1.00 1.60 -5 -19 -14 2.00 1.90 -6 -19 -14 32.60 6.60 -6 -19 -14 33.10 5.60 -7 -19 -14 4.80 2.90 -7 -19 -14 4.40 2.50 -8 -19 -14 73.79 9.20 -8 -19 -14 65.09 9.00 -9 -19 -14 273.67 16.60 -9 -19 -14 286.07 16.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27315 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1S C 0.9577(3) -0.2342(3) 0.2028(3) 0.0438(9) Uani 1 1 d . . . . . H1S H 1.031453 -0.278379 0.213093 0.053 Uiso 1 1 calc R U . . . C3S C 0.9814(4) -0.2061(6) 0.3466(5) 0.0810(17) Uani 1 1 d . . . . . H3SA H 0.936295 -0.166678 0.384549 0.121 Uiso 1 1 calc R U . . . H3SB H 1.015680 -0.286733 0.394699 0.121 Uiso 1 1 calc R U . . . H3SC H 1.035242 -0.175576 0.314535 0.121 Uiso 1 1 calc R U . . . C13B C 0.6986(3) 0.3750(3) 0.6689(3) 0.0346(7) Uani 1 1 d . . . . . H13D H 0.666948 0.383101 0.608933 0.052 Uiso 1 1 calc R U . . . H13E H 0.645612 0.422222 0.696490 0.052 Uiso 1 1 calc R U . . . H13F H 0.757817 0.398825 0.647532 0.052 Uiso 1 1 calc R U . . . C2B C 0.7377(2) 0.2537(2) 0.7515(2) 0.0247(6) Uani 1 1 d . . . . . C1B C 0.7282(2) 0.1689(2) 0.7403(2) 0.0217(5) Uani 1 1 d . . . . . C15B C 0.7481(3) -0.0352(3) 0.8086(3) 0.0371(8) Uani 1 1 d . . . . . H15D H 0.712685 -0.003186 0.740795 0.056 Uiso 1 1 calc R U . . . H15E H 0.817032 -0.095261 0.815337 0.056 Uiso 1 1 calc R U . . . H15F H 0.704867 -0.066381 0.863649 0.056 Uiso 1 1 calc R U . . . C6B C 0.7629(2) 0.0563(3) 0.8178(2) 0.0262(6) Uani 1 1 d . . . . . C5B C 0.8118(3) 0.0299(3) 0.9082(2) 0.0298(7) Uani 1 1 d . . . . . H5B H 0.837118 -0.045883 0.962056 0.036 Uiso 1 1 calc R U . . . C14B C 0.8762(3) 0.0817(3) 1.0217(3) 0.0407(8) Uani 1 1 d . . . . . H14G H 0.899163 0.000557 1.068225 0.061 Uiso 1 1 calc R U . . . H14H H 0.937449 0.102177 1.005928 0.061 Uiso 1 1 calc R U . . . H14I H 0.825443 0.123261 1.055389 0.061 Uiso 1 1 calc R U . . . C4B C 0.8246(2) 0.1115(3) 0.9219(2) 0.0299(7) Uani 1 1 d . . . . . C3B C 0.7857(2) 0.2221(3) 0.8439(2) 0.0285(6) Uani 1 1 d . . . . . H3B H 0.792181 0.278286 0.854043 0.034 Uiso 1 1 calc R U . . . C16B C 0.8970(2) 0.0718(3) 0.5763(2) 0.0302(7) Uani 1 1 d . . . . . H16D H 0.887646 0.066496 0.645578 0.045 Uiso 1 1 calc R U . . . H16E H 0.972239 0.036148 0.568420 0.045 Uiso 1 1 calc R U . . . H16F H 0.858863 0.033310 0.567686 0.045 Uiso 1 1 calc R U . . . C8B C 0.8546(2) 0.1937(2) 0.4955(2) 0.0231(6) Uani 1 1 d . . . . . C7B C 0.7518(2) 0.2704(2) 0.4899(2) 0.0204(5) Uani 1 1 d . . . . . C12B C 0.7101(2) 0.3818(2) 0.4117(2) 0.0225(6) Uani 1 1 d . . . . . C18B C 0.5984(2) 0.4649(2) 0.4027(2) 0.0279(6) Uani 1 1 d . . . . . H18D H 0.588304 0.537386 0.341347 0.042 Uiso 1 1 calc R U . . . H18E H 0.549121 0.436075 0.396136 0.042 Uiso 1 1 calc R U . . . H18F H 0.585100 0.475091 0.464881 0.042 Uiso 1 1 calc R U . . . C11B C 0.7783(2) 0.4165(3) 0.3365(2) 0.0291(6) Uani 1 1 d . . . . . H11B H 0.752981 0.491719 0.281538 0.035 Uiso 1 1 calc R U . . . C17B C 0.9539(3) 0.3842(4) 0.2564(3) 0.0487(10) Uani 1 1 d . . . . . H17D H 1.023534 0.322469 0.271129 0.073 Uiso 1 1 calc R U . . . H17E H 0.923930 0.407772 0.188642 0.073 Uiso 1 1 calc R U . . . H17F H 0.960867 0.448028 0.255625 0.073 Uiso 1 1 calc R U . . . C10B C 0.8822(3) 0.3446(3) 0.3392(3) 0.0322(7) Uani 1 1 d . . . . . C9B C 0.9187(2) 0.2340(3) 0.4191(3) 0.0299(7) Uani 1 1 d . . . . . H9B H 0.989564 0.184652 0.421323 0.036 Uiso 1 1 calc R U . . . C15A C 0.1845(3) 0.3414(3) 0.0112(3) 0.0401(8) Uani 1 1 d . . . . . H15A H 0.183968 0.308817 0.086912 0.060 Uiso 1 1 calc R U . . . H15B H 0.134202 0.327167 -0.014806 0.060 Uiso 1 1 calc R U . . . H15C H 0.164319 0.422918 -0.019466 0.060 Uiso 1 1 calc R U . . . C6A C 0.2937(3) 0.2882(3) -0.0180(3) 0.0334(7) Uani 1 1 d . . . . . C1A C 0.3845(3) 0.2795(2) 0.0197(2) 0.0267(6) Uani 1 1 d . . . . . C2A C 0.4870(3) 0.2254(3) -0.0018(3) 0.0372(8) Uani 1 1 d . . . . . C13A C 0.5846(3) 0.2109(4) 0.0432(3) 0.0464(10) Uani 1 1 d . . . . . H13A H 0.566247 0.234385 0.097350 0.070 Uiso 1 1 calc R U . . . H13B H 0.633336 0.131409 0.073420 0.070 Uiso 1 1 calc R U . . . H13C H 0.618235 0.257174 -0.011445 0.070 Uiso 1 1 calc R U . . . C6S C 1.0772(13) -0.5162(13) 0.4544(12) 0.057(4) Uiso 0.3 1 d D . P . . C5S C 0.8919(10) -0.4421(11) 0.4285(10) 0.044(3) Uiso 0.3 1 d . . P . . C7S C 0.9581(12) -0.4721(12) 0.5796(12) 0.049(3) Uiso 0.3 1 d . . P . . C18A C 0.4128(3) 0.5212(3) -0.1219(2) 0.0306(7) Uani 1 1 d . . . . . H18A H 0.468138 0.482980 -0.066504 0.046 Uiso 1 1 calc R U . . . H18B H 0.427971 0.580792 -0.182896 0.046 Uiso 1 1 calc R U . . . H18C H 0.410530 0.466587 -0.140420 0.046 Uiso 1 1 calc R U . . . C12A C 0.3079(2) 0.5723(2) -0.0850(2) 0.0230(6) Uani 1 1 d . . . . . C7A C 0.2745(2) 0.5194(2) 0.0141(2) 0.0205(5) Uani 1 1 d . . . . . C8A C 0.1782(2) 0.5690(2) 0.0484(2) 0.0222(6) Uani 1 1 d . . . . . C16A C 0.1443(3) 0.5139(3) 0.1558(2) 0.0300(7) Uani 1 1 d . . . . . H16A H 0.074096 0.564368 0.161963 0.045 Uiso 1 1 calc R U . . . H16B H 0.141786 0.443091 0.168947 0.045 Uiso 1 1 calc R U . . . H16C H 0.194706 0.498168 0.206600 0.045 Uiso 1 1 calc R U . . . C9A C 0.1112(2) 0.6769(2) -0.0234(2) 0.0265(6) Uani 1 1 d . . . . . H9A H 0.045262 0.713862 -0.002793 0.032 Uiso 1 1 calc R U . . . C17A C 0.0630(3) 0.8452(3) -0.2016(3) 0.0389(8) Uani 1 1 d . . . . . H17A H -0.002183 0.869537 -0.168965 0.058 Uiso 1 1 calc R U . . . H17B H 0.095315 0.900032 -0.225512 0.058 Uiso 1 1 calc R U . . . H17C H 0.046730 0.839992 -0.260977 0.058 Uiso 1 1 calc R U . . . C10A C 0.1384(2) 0.7314(2) -0.1240(2) 0.0269(6) Uani 1 1 d . . . . . C11A C 0.2363(2) 0.6795(2) -0.1523(2) 0.0268(6) Uani 1 1 d . . . . . H11A H 0.255678 0.718287 -0.220348 0.032 Uiso 1 1 calc R U . . . N1S N 0.9179(3) -0.1903(3) 0.2669(3) 0.0519(9) Uani 1 1 d . . . . . N2S N 0.9783(7) -0.4797(8) 0.4838(8) 0.033(2) Uiso 0.3 1 d . . P . . O3 O 0.24702(16) 0.22302(16) 0.30982(15) 0.0241(4) Uani 1 1 d . . . . . O9 O 0.16612(15) 0.12448(17) 0.49091(16) 0.0244(4) Uani 1 1 d . . . . . O2 O 0.36675(16) 0.37830(16) 0.31097(16) 0.0245(4) Uani 1 1 d . . . . . O8 O 0.28073(15) 0.24715(16) 0.47861(16) 0.0213(4) Uani 1 1 d . . . . . O7 O 0.37097(17) 0.38036(17) 0.49319(17) 0.0268(4) Uani 1 1 d . . . . . O6 O 0.54972(15) 0.24210(15) 0.43813(14) 0.0180(4) Uani 1 1 d . . . . . O5 O 0.74545(15) 0.11952(16) 0.39268(15) 0.0219(4) Uani 1 1 d . . . . . O12 O 0.63556(14) -0.00798(15) 0.39404(14) 0.0155(3) Uani 1 1 d . . . . . O13 O 0.45723(14) 0.11663(14) 0.43435(14) 0.0150(3) Uani 1 1 d . . . . . O1 O 0.57785(16) 0.22029(16) 0.25790(15) 0.0220(4) Uani 1 1 d . . . . . O10 O 0.36148(14) -0.00468(14) 0.43967(13) 0.0145(3) Uani 1 1 d . . . . . O11 O 0.54303(15) -0.14214(15) 0.39630(14) 0.0176(4) Uani 1 1 d . . . . . O4 O 0.46120(15) 0.08269(16) 0.25508(14) 0.0203(4) Uani 1 1 d . . . . . O1S O 0.9122(2) -0.2252(3) 0.1332(3) 0.0643(9) Uani 1 1 d . . . . . O2S O 0.8946(16) -0.4248(17) 0.3367(16) 0.083(5) Uiso 0.2 1 d . . P . . O3S O 1.083(2) -0.496(2) 0.3708(16) 0.046(6) Uiso 0.1 1 d D . P . . Mo4 Mo 0.49762(2) -0.00636(2) 0.38318(2) 0.01293(5) Uani 1 1 d . . . . . Mo1 Mo 0.61835(2) 0.13604(2) 0.38609(2) 0.01499(5) Uani 1 1 d . . . . . Mo2 Mo 0.39716(2) 0.29209(2) 0.44167(2) 0.01763(5) Uani 1 1 d . . . . . Mo3 Mo 0.27829(2) 0.14229(2) 0.44012(2) 0.01571(5) Uani 1 1 d . . . . . I1A I 0.37082(2) 0.35032(2) 0.11863(2) 0.02210(5) Uani 1 1 d . . . . . I1B I 0.64987(2) 0.21050(2) 0.60350(2) 0.02107(5) Uani 1 1 d . . . . . C3A C 0.4894(7) 0.1989(8) -0.0795(7) 0.040(2) Uiso 0.5 1 d . . P A 1 H3A H 0.555808 0.170231 -0.104547 0.049 Uiso 0.5 1 calc R U P A 1 C4A C 0.3981(7) 0.2119(8) -0.1245(7) 0.045(2) Uiso 0.5 1 d . . P A 1 C14A C 0.4122(9) 0.1730(10) -0.2058(9) 0.070(3) Uiso 0.5 1 d . . P A 1 H14A H 0.487398 0.142281 -0.216598 0.105 Uiso 0.5 1 calc R U P A 1 H14B H 0.384421 0.114535 -0.181893 0.105 Uiso 0.5 1 calc R U P A 1 H14C H 0.374032 0.237117 -0.271168 0.105 Uiso 0.5 1 calc R U P A 1 C5A C 0.2981(8) 0.2604(8) -0.0921(7) 0.045(2) Uiso 0.5 1 d . . P A 1 H5A H 0.235421 0.272666 -0.122625 0.054 Uiso 0.5 1 calc R U P A 1 C3C C 0.5019(8) 0.1618(8) -0.0557(7) 0.043(2) Uiso 0.5 1 d . . P A 2 H3C H 0.571180 0.116525 -0.063312 0.051 Uiso 0.5 1 calc R U P A 2 C4C C 0.4200(7) 0.1661(8) -0.0944(7) 0.046(2) Uiso 0.5 1 d . . P A 2 C14C C 0.4330(9) 0.1047(10) -0.1575(9) 0.071(3) Uiso 0.5 1 d . . P A 2 H14D H 0.363247 0.117999 -0.179513 0.107 Uiso 0.5 1 calc R U P A 2 H14E H 0.471396 0.133152 -0.218815 0.107 Uiso 0.5 1 calc R U P A 2 H14F H 0.472466 0.023591 -0.114559 0.107 Uiso 0.5 1 calc R U P A 2 C5C C 0.3189(7) 0.2235(8) -0.0763(7) 0.040(2) Uiso 0.5 1 d . . P A 2 H5C H 0.261920 0.221563 -0.102740 0.048 Uiso 0.5 1 calc R U P A 2 C2S C 0.8009(18) -0.168(2) 0.2829(18) 0.053(5) Uiso 0.2 1 d . . P B 3 H2SA H 0.758812 -0.108165 0.217998 0.080 Uiso 0.2 1 calc R U P B 3 H2SB H 0.778786 -0.145514 0.337355 0.080 Uiso 0.2 1 calc R U P B 3 H2SC H 0.790384 -0.237359 0.303523 0.080 Uiso 0.2 1 calc R U P B 3 C4S C 0.8100(5) -0.1138(6) 0.2575(5) 0.0656(16) Uiso 0.8 1 d . . P B 4 H4SA H 0.772231 -0.102363 0.199284 0.098 Uiso 0.8 1 calc R U P B 4 H4SB H 0.807840 -0.041387 0.244993 0.098 Uiso 0.8 1 calc R U P B 4 H4SC H 0.776487 -0.145546 0.321706 0.098 Uiso 0.8 1 calc R U P B 4 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 0.040(2) 0.049(2) 0.047(2) -0.0278(18) 0.0130(18) -0.0191(18) C3S 0.072(3) 0.118(5) 0.097(4) -0.083(4) 0.013(3) -0.039(3) C13B 0.0447(19) 0.0220(15) 0.0379(18) -0.0148(13) -0.0058(15) -0.0102(14) C2B 0.0241(14) 0.0242(14) 0.0278(15) -0.0146(12) 0.0004(12) -0.0080(12) C1B 0.0244(14) 0.0242(14) 0.0178(13) -0.0097(11) -0.0014(11) -0.0102(12) C15B 0.055(2) 0.0254(15) 0.0313(17) -0.0074(13) -0.0026(16) -0.0219(16) C6B 0.0293(15) 0.0251(14) 0.0235(14) -0.0094(12) 0.0024(12) -0.0127(13) C5B 0.0326(16) 0.0281(15) 0.0240(15) -0.0096(12) -0.0024(13) -0.0096(13) C14B 0.0384(19) 0.053(2) 0.0321(18) -0.0244(17) -0.0085(15) -0.0109(17) C4B 0.0271(15) 0.0370(17) 0.0261(15) -0.0175(13) -0.0002(12) -0.0094(14) C3B 0.0298(15) 0.0330(16) 0.0308(16) -0.0199(13) 0.0025(13) -0.0138(14) C16B 0.0269(15) 0.0255(15) 0.0286(16) -0.0125(12) -0.0070(12) 0.0008(13) C8B 0.0221(13) 0.0254(14) 0.0235(14) -0.0145(11) -0.0039(11) -0.0054(12) C7B 0.0200(13) 0.0233(13) 0.0216(13) -0.0118(11) 0.0012(11) -0.0101(11) C12B 0.0192(13) 0.0220(13) 0.0267(14) -0.0115(11) -0.0024(11) -0.0072(11) C18B 0.0267(15) 0.0199(13) 0.0302(16) -0.0082(12) -0.0033(12) -0.0060(12) C11B 0.0299(16) 0.0281(15) 0.0270(15) -0.0076(12) -0.0020(13) -0.0147(13) C17B 0.037(2) 0.062(3) 0.047(2) -0.0194(19) 0.0143(18) -0.0306(19) C10B 0.0260(15) 0.0463(19) 0.0315(17) -0.0186(15) 0.0034(13) -0.0207(15) C9B 0.0171(13) 0.0401(18) 0.0346(17) -0.0212(14) -0.0013(12) -0.0077(13) C15A 0.0396(19) 0.0379(19) 0.047(2) -0.0161(16) -0.0050(16) -0.0209(16) C6A 0.0433(19) 0.0367(17) 0.0254(16) -0.0132(13) 0.0048(14) -0.0228(16) C1A 0.0375(17) 0.0236(14) 0.0157(13) -0.0083(11) 0.0004(12) -0.0099(13) C2A 0.0425(19) 0.046(2) 0.0266(16) -0.0225(15) 0.0112(15) -0.0167(17) C13A 0.0302(18) 0.057(2) 0.044(2) -0.0311(19) 0.0060(16) -0.0031(17) C18A 0.0298(16) 0.0297(16) 0.0274(16) -0.0084(12) 0.0093(13) -0.0159(13) C12A 0.0264(14) 0.0226(13) 0.0225(14) -0.0092(11) 0.0039(11) -0.0143(12) C7A 0.0245(14) 0.0160(12) 0.0181(13) -0.0036(10) -0.0025(11) -0.0097(11) C8A 0.0239(14) 0.0214(13) 0.0215(14) -0.0085(11) 0.0021(11) -0.0112(11) C16A 0.0313(16) 0.0263(15) 0.0240(15) -0.0085(12) 0.0085(13) -0.0103(13) C9A 0.0260(14) 0.0198(13) 0.0287(15) -0.0087(12) -0.0017(12) -0.0067(12) C17A 0.042(2) 0.0265(16) 0.0294(17) -0.0044(13) -0.0072(15) -0.0046(15) C10A 0.0319(16) 0.0211(14) 0.0215(14) -0.0041(11) -0.0048(12) -0.0099(12) C11A 0.0332(16) 0.0241(14) 0.0201(14) -0.0043(11) -0.0001(12) -0.0154(13) N1S 0.0407(18) 0.068(2) 0.059(2) -0.0411(19) 0.0135(16) -0.0205(17) O3 0.0247(10) 0.0203(10) 0.0212(10) -0.0055(8) -0.0039(8) -0.0069(8) O9 0.0156(9) 0.0265(10) 0.0281(11) -0.0111(9) 0.0002(8) -0.0073(8) O2 0.0277(10) 0.0186(9) 0.0226(10) -0.0059(8) -0.0054(8) -0.0074(8) O8 0.0173(9) 0.0185(9) 0.0280(10) -0.0137(8) 0.0007(8) -0.0033(8) O7 0.0323(11) 0.0194(10) 0.0303(11) -0.0130(8) -0.0028(9) -0.0084(9) O6 0.0226(9) 0.0146(8) 0.0182(9) -0.0062(7) -0.0015(7) -0.0097(8) O5 0.0213(9) 0.0239(10) 0.0222(10) -0.0085(8) 0.0010(8) -0.0132(8) O12 0.0150(8) 0.0180(9) 0.0153(9) -0.0088(7) 0.0022(7) -0.0072(7) O13 0.0153(8) 0.0141(8) 0.0148(8) -0.0060(7) 0.0006(7) -0.0061(7) O1 0.0261(10) 0.0215(9) 0.0165(9) -0.0043(7) -0.0001(8) -0.0130(8) O10 0.0156(8) 0.0146(8) 0.0132(8) -0.0050(7) -0.0010(7) -0.0069(7) O11 0.0198(9) 0.0177(9) 0.0171(9) -0.0094(7) 0.0014(7) -0.0077(8) O4 0.0222(9) 0.0228(9) 0.0152(9) -0.0064(7) -0.0006(7) -0.0106(8) O1S 0.0515(18) 0.093(3) 0.057(2) -0.0480(19) 0.0098(15) -0.0227(18) Mo4 0.01440(10) 0.01359(10) 0.01124(10) -0.00545(8) 0.00045(8) -0.00625(8) Mo1 0.01712(10) 0.01493(10) 0.01285(10) -0.00420(8) 0.00055(8) -0.00897(9) Mo2 0.01978(11) 0.01254(10) 0.01960(11) -0.00698(8) -0.00281(9) -0.00490(9) Mo3 0.01327(10) 0.01385(10) 0.01737(11) -0.00595(8) -0.00149(8) -0.00389(8) I1A 0.02471(9) 0.02060(9) 0.01483(8) -0.00617(7) -0.00235(7) -0.00492(7) I1B 0.02189(9) 0.02252(9) 0.02041(9) -0.00940(7) -0.00109(7) -0.01023(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' 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 N1S C1S H1S 115.8 . . ? O1S C1S H1S 115.8 . . ? O1S C1S N1S 128.3(4) . . ? H3SA C3S H3SB 109.5 . . ? H3SA C3S H3SC 109.5 . . ? H3SB C3S H3SC 109.5 . . ? N1S C3S H3SA 109.5 . . ? N1S C3S H3SB 109.5 . . ? N1S C3S H3SC 109.5 . . ? H13D C13B H13E 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C2B C13B H13D 109.5 . . ? C2B C13B H13E 109.5 . . ? C2B C13B H13F 109.5 . . ? C1B C2B C13B 123.2(3) . . ? C3B C2B C13B 119.7(3) . . ? C3B C2B C1B 117.1(3) . . ? C2B C1B C6B 123.3(3) . . ? C2B C1B I1B 119.8(2) . . ? C6B C1B I1B 116.9(2) . . ? H15D C15B H15E 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C6B C15B H15D 109.5 . . ? C6B C15B H15E 109.5 . . ? C6B C15B H15F 109.5 . . ? C1B C6B C15B 123.7(3) . . ? C5B C6B C1B 116.7(3) . . ? C5B C6B C15B 119.5(3) . . ? C6B C5B H5B 119.1 . . ? C6B C5B C4B 121.9(3) . . ? C4B C5B H5B 119.1 . . ? H14G C14B H14H 109.5 . . ? H14G C14B H14I 109.5 . . ? H14H C14B H14I 109.5 . . ? C4B C14B H14G 109.5 . . ? C4B C14B H14H 109.5 . . ? C4B C14B H14I 109.5 . . ? C5B C4B C14B 121.2(3) . . ? C3B C4B C5B 118.7(3) . . ? C3B C4B C14B 120.0(3) . . ? C2B C3B C4B 122.2(3) . . ? C2B C3B H3B 118.9 . . ? C4B C3B H3B 118.9 . . ? H16D C16B H16E 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C8B C16B H16D 109.5 . . ? C8B C16B H16E 109.5 . . ? C8B C16B H16F 109.5 . . ? C7B C8B C16B 124.0(3) . . ? C9B C8B C16B 119.3(3) . . ? C9B C8B C7B 116.7(3) . . ? C8B C7B I1B 117.7(2) . . ? C12B C7B C8B 124.3(3) . . ? C12B C7B I1B 117.9(2) . . ? C7B C12B C18B 125.0(3) . . ? C7B C12B C11B 116.1(3) . . ? C11B C12B C18B 118.8(3) . . ? C12B C18B H18D 109.5 . . ? C12B C18B H18E 109.5 . . ? C12B C18B H18F 109.5 . . ? H18D C18B H18E 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C12B C11B H11B 118.9 . . ? C10B C11B C12B 122.2(3) . . ? C10B C11B H11B 118.9 . . ? H17D C17B H17E 109.5 . . ? H17D C17B H17F 109.5 . . ? H17E C17B H17F 109.5 . . ? C10B C17B H17D 109.5 . . ? C10B C17B H17E 109.5 . . ? C10B C17B H17F 109.5 . . ? C11B C10B C17B 121.0(3) . . ? C11B C10B C9B 118.7(3) . . ? C9B C10B C17B 120.2(3) . . ? C8B C9B C10B 122.0(3) . . ? C8B C9B H9B 119.0 . . ? C10B C9B H9B 119.0 . . ? H15A C15A H15B 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C6A C15A H15A 109.5 . . ? C6A C15A H15B 109.5 . . ? C6A C15A H15C 109.5 . . ? C1A C6A C15A 123.5(3) . . ? C1A C6A C5C 111.6(5) . . ? C5A C6A C15A 115.6(5) . . ? C5A C6A C1A 120.4(5) . . ? C5C C6A C15A 124.2(5) . . ? C6A C1A C2A 124.7(3) . . ? C6A C1A I1A 119.1(2) . . ? C2A C1A I1A 116.2(2) . . ? C1A C2A C13A 124.5(3) . . ? C1A C2A C3C 118.4(5) . . ? C3A C2A C1A 113.0(5) . . ? C3A C2A C13A 122.0(5) . . ? C3C C2A C13A 116.1(5) . . ? C2A C13A H13A 109.5 . . ? C2A C13A H13B 109.5 . . ? C2A C13A H13C 109.5 . . ? H13A C13A H13B 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C7S C6S C5S 138(2) 2_746 2_746 ? C7S C6S N2S 94.2(19) 2_746 2_746 ? C7S C6S N2S 77.2(17) 2_746 . ? C7S C6S O3S 53.5(18) 2_746 . ? N2S C6S C5S 82.7(11) . 2_746 ? N2S C6S C5S 54.8(10) 2_746 2_746 ? N2S C6S N2S 30.1(9) 2_746 . ? N2S C6S O3S 143(2) 2_746 . ? O3S C6S C5S 162(2) . 2_746 ? O3S C6S N2S 115(2) . . ? C6S C5S C7S 86.2(9) 2_746 2_746 ? C6S C5S N2S 43.4(8) 2_746 2_746 ? N2S C5S C6S 43.4(8) . 2_746 ? N2S C5S C7S 46.6(8) . 2_746 ? N2S C5S C7S 43.4(6) 2_746 2_746 ? N2S C5S N2S 8.6(8) . 2_746 ? O2S C5S C6S 163.9(16) . 2_746 ? O2S C5S C7S 77.7(12) . 2_746 ? O2S C5S N2S 120.6(13) . 2_746 ? O2S C5S N2S 121.3(15) . . ? C6S C7S C5S 105.9(17) 2_746 2_746 ? C6S C7S N2S 66.7(15) 2_746 2_746 ? C6S C7S N2S 49.3(14) 2_746 . ? C6S C7S O3S 77.5(19) 2_746 2_746 ? N2S C7S C5S 41.7(6) 2_746 2_746 ? N2S C7S C5S 67.4(8) . 2_746 ? N2S C7S N2S 27.3(7) 2_746 . ? O3S C7S C5S 123(2) 2_746 2_746 ? O3S C7S N2S 124(2) 2_746 . ? O3S C7S N2S 124(2) 2_746 2_746 ? H18A C18A H18B 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? C12A C18A H18A 109.5 . . ? C12A C18A H18B 109.5 . . ? C12A C18A H18C 109.5 . . ? C7A C12A C18A 124.6(3) . . ? C11A C12A C18A 119.5(3) . . ? C11A C12A C7A 115.9(3) . . ? C12A C7A I1A 119.3(2) . . ? C8A C7A C12A 124.0(3) . . ? C8A C7A I1A 116.62(19) . . ? C7A C8A C16A 124.0(3) . . ? C7A C8A C9A 116.6(3) . . ? C9A C8A C16A 119.4(3) . . ? C8A C16A H16A 109.5 . . ? C8A C16A H16B 109.5 . . ? C8A C16A H16C 109.5 . . ? H16A C16A H16B 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C8A C9A H9A 119.1 . . ? C10A C9A C8A 121.8(3) . . ? C10A C9A H9A 119.1 . . ? H17A C17A H17B 109.5 . . ? H17A C17A H17C 109.5 . . ? H17B C17A H17C 109.5 . . ? C10A C17A H17A 109.5 . . ? C10A C17A H17B 109.5 . . ? C10A C17A H17C 109.5 . . ? C9A C10A C17A 121.0(3) . . ? C11A C10A C9A 118.9(3) . . ? C11A C10A C17A 120.1(3) . . ? C12A C11A H11A 118.6 . . ? C10A C11A C12A 122.7(3) . . ? C10A C11A H11A 118.6 . . ? C1S N1S C3S 123.0(4) . . ? C1S N1S C2S 113.5(9) . . ? C1S N1S C4S 123.5(4) . . ? C3S N1S C2S 118.5(9) . . ? C4S N1S C3S 113.2(4) . . ? C6S N2S C6S 149.9(9) 2_746 . ? C6S N2S C5S 81.7(12) 2_746 . ? C6S N2S C5S 97.5(11) 2_746 2_746 ? C6S N2S C5S 53.9(8) . 2_746 ? C6S N2S C7S 121.7(10) . . ? C6S N2S C7S 149.2(14) 2_746 2_746 ? C6S N2S C7S 36.6(10) 2_746 . ? C6S N2S C7S 36.1(8) . 2_746 ? C5S N2S C6S 125.0(12) . . ? C5S N2S C5S 171.4(8) . 2_746 ? C5S N2S C7S 113.3(11) . . ? C5S N2S C7S 91.7(11) . 2_746 ? C7S N2S C5S 69.1(8) . 2_746 ? C7S N2S C5S 84.6(8) 2_746 2_746 ? C7S N2S C7S 152.7(7) 2_746 . ? N2S N2S C6S 96(2) 2_746 2_746 ? N2S N2S C6S 54.3(17) 2_746 . ? N2S N2S C5S 155(2) 2_746 . ? N2S N2S C5S 16.7(16) 2_746 2_746 ? N2S N2S C7S 77.7(19) 2_746 2_746 ? N2S N2S C7S 75.0(18) 2_746 . ? Mo3 O8 Mo2 118.20(10) . . ? Mo1 O6 Mo2 116.11(9) . . ? Mo4 O12 Mo1 109.42(8) . . ? Mo4 O12 Mo3 111.71(8) . 2_656 ? Mo1 O12 Mo3 102.54(7) . 2_656 ? Mo4 O13 Mo4 103.58(7) . 2_656 ? Mo4 O13 Mo1 91.24(6) . . ? Mo4 O13 Mo2 164.01(9) . . ? Mo4 O13 Mo2 92.40(6) 2_656 . ? Mo4 O13 Mo3 91.61(6) . . ? Mo1 O13 Mo4 96.76(6) . 2_656 ? Mo1 O13 Mo2 86.78(6) . . ? Mo1 O13 Mo3 164.51(8) . . ? Mo3 O13 Mo4 97.36(6) . 2_656 ? Mo3 O13 Mo2 86.30(6) . . ? Mo4 O10 Mo1 111.44(8) . 2_656 ? Mo4 O10 Mo3 109.28(8) . . ? Mo3 O10 Mo1 103.37(7) . 2_656 ? Mo4 O11 Mo2 117.87(9) . 2_656 ? C7S O3S C6S 49.0(15) 2_746 . ? O12 Mo4 O13 77.67(7) . 2_656 ? O12 Mo4 O13 79.37(7) . . ? O12 Mo4 O10 150.33(7) . . ? O12 Mo4 Mo1 35.71(5) . . ? O13 Mo4 O13 76.41(7) . 2_656 ? O13 Mo4 Mo1 85.99(4) 2_656 . ? O13 Mo4 Mo1 47.09(5) . . ? O10 Mo4 O13 79.10(7) . . ? O10 Mo4 O13 77.59(7) . 2_656 ? O10 Mo4 Mo1 126.12(5) . . ? O11 Mo4 O12 96.47(8) . . ? O11 Mo4 O13 156.25(8) . . ? O11 Mo4 O13 79.85(7) . 2_656 ? O11 Mo4 O10 95.05(8) . . ? O11 Mo4 Mo1 132.16(6) . . ? O4 Mo4 O12 101.86(8) . . ? O4 Mo4 O13 174.73(8) . 2_656 ? O4 Mo4 O13 98.32(8) . . ? O4 Mo4 O10 101.27(8) . . ? O4 Mo4 O11 105.40(9) . . ? O4 Mo4 Mo1 90.64(7) . . ? O6 Mo1 O12 146.32(7) . . ? O6 Mo1 O13 77.12(7) . . ? O6 Mo1 O10 83.25(7) . 2_656 ? O6 Mo1 Mo4 118.79(6) . . ? O5 Mo1 O6 100.64(9) . . ? O5 Mo1 O12 101.99(8) . . ? O5 Mo1 O13 161.30(8) . . ? O5 Mo1 O1 104.70(9) . . ? O5 Mo1 O10 89.35(8) . 2_656 ? O5 Mo1 Mo4 136.84(7) . . ? O12 Mo1 O13 73.44(7) . . ? O12 Mo1 O10 72.44(7) . 2_656 ? O12 Mo1 Mo4 34.88(5) . . ? O13 Mo1 Mo4 41.67(4) . . ? O1 Mo1 O6 100.49(9) . . ? O1 Mo1 O12 97.51(8) . . ? O1 Mo1 O13 93.92(8) . . ? O1 Mo1 O10 164.37(8) . 2_656 ? O1 Mo1 Mo4 85.72(7) . . ? O10 Mo1 O13 71.96(6) 2_656 . ? O10 Mo1 Mo4 79.25(4) 2_656 . ? O2 Mo2 O8 100.00(9) . . ? O2 Mo2 O6 97.38(9) . . ? O2 Mo2 O13 95.87(8) . . ? O2 Mo2 O11 165.50(8) . 2_656 ? O8 Mo2 O6 145.89(8) . . ? O8 Mo2 O13 74.47(7) . . ? O8 Mo2 O11 79.16(8) . 2_656 ? O7 Mo2 O2 105.26(10) . . ? O7 Mo2 O8 103.01(9) . . ? O7 Mo2 O6 100.36(9) . . ? O7 Mo2 O13 158.79(8) . . ? O7 Mo2 O11 88.94(8) . 2_656 ? O6 Mo2 O13 74.74(7) . . ? O6 Mo2 O11 76.78(7) . 2_656 ? O11 Mo2 O13 69.86(6) 2_656 . ? O3 Mo3 O8 102.17(9) . . ? O3 Mo3 O12 164.93(8) . 2_656 ? O3 Mo3 O13 96.65(8) . . ? O3 Mo3 O10 97.17(8) . . ? O9 Mo3 O3 104.60(10) . . ? O9 Mo3 O8 101.93(9) . . ? O9 Mo3 O12 87.55(8) . 2_656 ? O9 Mo3 O13 158.51(8) . . ? O9 Mo3 O10 100.86(9) . . ? O8 Mo3 O12 83.57(7) . 2_656 ? O8 Mo3 O13 76.21(7) . . ? O8 Mo3 O10 145.14(8) . . ? O12 Mo3 O13 70.96(6) 2_656 . ? O10 Mo3 O12 71.40(7) . 2_656 ? O10 Mo3 O13 72.93(7) . . ? C1A I1A C7A 97.35(11) . . ? C7B I1B C1B 100.53(11) . . ? C2A C3A H3A 118.2 . . ? C2A C3A C4A 123.5(8) . . ? C4A C3A H3A 118.2 . . ? C3A C4A C14A 118.3(8) . . ? C5A C4A C3A 118.9(8) . . ? C5A C4A C14A 122.8(9) . . ? C4A C14A H14A 109.5 . . ? C4A C14A H14B 109.5 . . ? C4A C14A H14C 109.5 . . ? H14A C14A H14B 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C6A C5A C4A 118.5(8) . . ? C6A C5A H5A 120.7 . . ? C4A C5A H5A 120.7 . . ? C2A C3C H3C 119.9 . . ? C4C C3C C2A 120.2(8) . . ? C4C C3C H3C 119.9 . . ? C3C C4C C14C 121.7(9) . . ? C3C C4C C5C 120.6(9) . . ? C5C C4C C14C 117.7(8) . . ? C4C C14C H14D 109.5 . . ? C4C C14C H14E 109.5 . . ? C4C C14C H14F 109.5 . . ? H14D C14C H14E 109.5 . . ? H14D C14C H14F 109.5 . . ? H14E C14C H14F 109.5 . . ? C6A C5C H5C 118.0 . . ? C4C C5C C6A 123.9(8) . . ? C4C C5C H5C 118.0 . . ? N1S C2S H2SA 109.5 . . ? N1S C2S H2SB 109.5 . . ? N1S C2S H2SC 109.5 . . ? H2SA C2S H2SB 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? N1S C4S H4SA 109.5 . . ? N1S C4S H4SB 109.5 . . ? N1S C4S H4SC 109.5 . . ? H4SA C4S H4SB 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1S H1S 0.9500 . ? C1S N1S 1.329(5) . ? C1S O1S 1.209(5) . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C3S H3SC 0.9800 . ? C3S N1S 1.445(6) . ? C13B H13D 0.9800 . ? C13B H13E 0.9800 . ? C13B H13F 0.9800 . ? C13B C2B 1.505(4) . ? C2B C1B 1.397(4) . ? C2B C3B 1.384(4) . ? C1B C6B 1.400(4) . ? C1B I1B 2.129(3) . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C15B C6B 1.516(4) . ? C6B C5B 1.392(4) . ? C5B H5B 0.9500 . ? C5B C4B 1.395(5) . ? C14B H14G 0.9800 . ? C14B H14H 0.9800 . ? C14B H14I 0.9800 . ? C14B C4B 1.516(4) . ? C4B C3B 1.385(5) . ? C3B H3B 0.9500 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C16B C8B 1.503(4) . ? C8B C7B 1.396(4) . ? C8B C9B 1.386(4) . ? C7B C12B 1.393(4) . ? C7B I1B 2.129(3) . ? C12B C18B 1.509(4) . ? C12B C11B 1.396(4) . ? C18B H18D 0.9800 . ? C18B H18E 0.9800 . ? C18B H18F 0.9800 . ? C11B H11B 0.9500 . ? C11B C10B 1.391(5) . ? C17B H17D 0.9800 . ? C17B H17E 0.9800 . ? C17B H17F 0.9800 . ? C17B C10B 1.508(5) . ? C10B C9B 1.393(5) . ? C9B H9B 0.9500 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C15A C6A 1.509(5) . ? C6A C1A 1.389(5) . ? C6A C5A 1.327(10) . ? C6A C5C 1.485(10) . ? C1A C2A 1.398(5) . ? C1A I1A 2.119(3) . ? C2A C13A 1.490(5) . ? C2A C3A 1.371(10) . ? C2A C3C 1.438(10) . ? C13A H13A 0.9800 . ? C13A H13B 0.9800 . ? C13A H13C 0.9800 . ? C6S C5S 1.59(2) 2_746 ? C6S C7S 0.866(19) 2_746 ? C6S N2S 1.350(19) . ? C6S N2S 1.102(18) 2_746 ? C6S O3S 1.121(17) . ? C5S C7S 1.971(19) 2_746 ? C5S N2S 1.311(16) . ? C5S N2S 1.948(16) 2_746 ? C5S O2S 1.25(2) . ? C7S N2S 1.451(19) . ? C7S N2S 1.434(18) 2_746 ? C7S O3S 0.92(3) 2_746 ? C18A H18A 0.9800 . ? C18A H18B 0.9800 . ? C18A H18C 0.9800 . ? C18A C12A 1.505(4) . ? C12A C7A 1.402(4) . ? C12A C11A 1.396(4) . ? C7A C8A 1.396(4) . ? C7A I1A 2.126(3) . ? C8A C16A 1.501(4) . ? C8A C9A 1.400(4) . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C9A H9A 0.9500 . ? C9A C10A 1.389(4) . ? C17A H17A 0.9800 . ? C17A H17B 0.9800 . ? C17A H17C 0.9800 . ? C17A C10A 1.506(4) . ? C10A C11A 1.382(4) . ? C11A H11A 0.9500 . ? N1S C2S 1.53(2) . ? N1S C4S 1.437(7) . ? N2S N2S 0.680(16) 2_746 ? O3 Mo3 1.705(2) . ? O9 Mo3 1.699(2) . ? O2 Mo2 1.714(2) . ? O8 Mo2 1.912(2) . ? O8 Mo3 1.9011(19) . ? O7 Mo2 1.701(2) . ? O6 Mo1 1.9160(18) . ? O6 Mo2 1.9459(19) . ? O5 Mo1 1.6975(19) . ? O12 Mo4 1.9424(18) . ? O12 Mo1 1.9826(18) . ? O12 Mo3 2.3573(18) 2_656 ? O13 Mo4 2.1307(17) . ? O13 Mo4 2.3884(18) 2_656 ? O13 Mo1 2.3471(17) . ? O13 Mo2 2.4229(17) . ? O13 Mo3 2.3600(18) . ? O1 Mo1 1.7027(19) . ? O10 Mo4 1.9559(18) . ? O10 Mo1 2.3211(17) 2_656 ? O10 Mo3 1.9967(17) . ? O11 Mo4 1.7507(18) . ? O11 Mo2 2.2905(18) 2_656 ? O4 Mo4 1.6981(19) . ? Mo4 Mo1 3.2038(3) . ? C3A H3A 0.9500 . ? C3A C4A 1.422(13) . ? C4A C14A 1.520(14) . ? C4A C5A 1.416(13) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C5A H5A 0.9500 . ? C3C H3C 0.9500 . ? C3C C4C 1.314(13) . ? C4C C14C 1.535(14) . ? C4C C5C 1.381(13) . ? C14C H14D 0.9800 . ? C14C H14E 0.9800 . ? C14C H14F 0.9800 . ? C5C H5C 0.9500 . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ?