#------------------------------------------------------------------------------ #$Date: 2017-05-23 04:59:45 +0300 (Tue, 23 May 2017) $ #$Revision: 196891 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/30/7043059.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_7043059 loop_ _publ_author_name 'Ghosh, Ashta Chandra' 'Samuel, Prinson P.' 'Schulzke, Carola' _publ_section_title ; Synthesis, characterization and oxygen atom transfer reactivity of a pair of Mo(IV)O- and Mo(VI)O2-enedithiolate complexes -- a look at both ends of the catalytic transformation ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT01470H _journal_year 2017 _chemical_formula_sum 'C56 H88 Mo N2 O S4' _chemical_formula_weight 1029.46 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-04-03 deposited with the CCDC. 2017-05-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.281(3) _cell_length_b 14.491(3) _cell_length_c 27.124(5) _cell_measurement_reflns_used 49982 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 51.7 _cell_measurement_theta_min 2.8 _cell_volume 5613(2) _computing_cell_refinement 'X-Area by STOE & Cie GmbH' _computing_data_collection 'X-Area by STOE & Cie GmbH' _computing_data_reduction 'X-Area by STOE & Cie GmbH' _computing_molecular_graphics 'XP Version 5.1 by Bruker AXS 1998' _computing_publication_material 'CIFTAB (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type IPDSII _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0378 _diffrn_reflns_av_unetI/netI 0.0299 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 49904 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.864 _diffrn_reflns_theta_min 1.501 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.420 _exptl_absorpt_correction_T_max 0.9502 _exptl_absorpt_correction_T_min 0.7937 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'face indexed' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.218 _exptl_crystal_description stick _exptl_crystal_F_000 2208 _exptl_crystal_size_max 0.470 _exptl_crystal_size_mid 0.190 _exptl_crystal_size_min 0.190 _refine_diff_density_max 0.414 _refine_diff_density_min -0.277 _refine_diff_density_rms 0.044 _refine_ls_abs_structure_details ; Flack x determined using 3992 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.016(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 585 _refine_ls_number_reflns 10862 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.010 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0305 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0690 _refine_ls_wR_factor_ref 0.0706 _reflns_Friedel_coverage 0.810 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 9861 _reflns_number_total 10862 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01470h2.cif _cod_data_source_block ad266b _cod_database_code 7043059 _shelx_shelxl_version_number 2016/6 _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_min 0.827 _shelx_estimated_absorpt_t_max 0.924 _shelx_res_file ; TITL ad266b in P2(1)2(1)2(1) shelx.res created by SHELXL-2016/6 at 16:00:56 on 03-Apr-2017 CELL 0.71073 14.2812 14.4906 27.1242 90.000 90.000 90.000 ZERR 4.00 0.0029 0.0029 0.0054 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S MO UNIT 224 352 8 4 16 4 MERG 2 FMAP 2 PLAN -5 SIZE 0.19 0.19 0.47 ACTA L.S. 24 TEMP -140.00 WGHT 0.045100 FVAR 0.33366 MO1 6 0.116184 0.673030 0.352358 11.00000 0.02368 0.03628 = 0.03073 -0.00036 -0.00223 -0.00179 S1 5 0.195575 0.531643 0.368531 11.00000 0.03285 0.03642 = 0.04467 0.00515 -0.00277 -0.00162 S2 5 0.031872 0.630373 0.424878 11.00000 0.04629 0.06100 = 0.04410 0.00031 0.01495 0.00008 S3 5 0.105464 0.826118 0.383864 11.00000 0.03358 0.04348 = 0.04646 -0.00877 -0.00054 0.00118 S4 5 0.264135 0.725502 0.323609 11.00000 0.02643 0.03766 = 0.03934 0.00279 0.00125 -0.00112 O1 4 0.043567 0.661676 0.302958 11.00000 0.03196 0.03802 = 0.04306 0.00227 -0.00625 -0.00417 N1 3 0.041073 0.874103 0.212661 11.00000 0.03204 0.03102 = 0.03542 0.00405 -0.00241 0.00140 N2 3 0.435649 0.660560 0.453337 11.00000 0.03102 0.04974 = 0.03699 -0.00285 -0.00445 -0.00271 C1 1 0.137327 0.474816 0.418304 11.00000 0.04113 0.04363 = 0.03932 0.00249 -0.00963 -0.00800 C2 1 0.067794 0.518624 0.440160 11.00000 0.04857 0.05891 = 0.04182 0.00698 0.00325 -0.01128 AFIX 43 H2 2 0.035226 0.487530 0.465787 11.00000 -1.20000 AFIX 0 C3 1 0.176681 0.386028 0.435415 11.00000 0.05151 0.04169 = 0.04986 0.00102 -0.00904 -0.00986 C4 1 0.256703 0.349584 0.413871 11.00000 0.05173 0.04523 = 0.05550 0.00232 -0.00867 -0.00239 AFIX 43 H4 2 0.284196 0.381051 0.386769 11.00000 -1.20000 AFIX 0 C5 1 0.298715 0.267059 0.430952 11.00000 0.05918 0.04383 = 0.07467 0.00002 -0.02416 -0.00498 C6 1 0.379982 0.228764 0.407872 11.00000 0.06314 0.05561 = 0.08947 -0.00764 -0.01625 0.01553 AFIX 43 H6 2 0.407759 0.258981 0.380446 11.00000 -1.20000 AFIX 0 C7 1 0.417573 0.148203 0.425548 11.00000 0.08009 0.06297 = 0.11988 0.00675 -0.02776 0.01845 AFIX 43 H7 2 0.471835 0.123456 0.410196 11.00000 -1.20000 AFIX 0 C8 1 0.378412 0.101996 0.465229 11.00000 0.10413 0.06227 = 0.13857 0.02764 -0.04216 0.00374 AFIX 43 H8 2 0.405231 0.045717 0.476335 11.00000 -1.20000 AFIX 0 C9 1 0.299792 0.137824 0.488903 11.00000 0.09501 0.06363 = 0.11439 0.03211 -0.02997 -0.00141 AFIX 43 H9 2 0.274331 0.106865 0.516713 11.00000 -1.20000 AFIX 0 C10 1 0.257673 0.220333 0.471621 11.00000 0.07864 0.04820 = 0.08219 0.01540 -0.02741 -0.00907 C11 1 0.174215 0.258277 0.492619 11.00000 0.08500 0.05469 = 0.06427 0.01550 -0.01390 -0.01024 AFIX 43 H11 2 0.145378 0.227273 0.519486 11.00000 -1.20000 AFIX 0 C12 1 0.135079 0.337035 0.475364 11.00000 0.07088 0.05059 = 0.05597 0.00778 -0.00554 -0.01006 AFIX 43 H12 2 0.079304 0.359869 0.490044 11.00000 -1.20000 AFIX 0 C13 1 0.200176 0.886822 0.359324 11.00000 0.03968 0.03797 = 0.05213 -0.00442 -0.00728 -0.00246 AFIX 43 H13 2 0.203345 0.951489 0.364838 11.00000 -1.20000 AFIX 0 C14 1 0.268397 0.847108 0.333210 11.00000 0.03255 0.04117 = 0.04214 0.00449 -0.00816 -0.00447 C15 1 0.352205 0.897458 0.314577 11.00000 0.03538 0.04297 = 0.04611 0.00528 -0.00509 -0.00491 C16 1 0.427328 0.852592 0.294773 11.00000 0.03754 0.03973 = 0.04882 0.00213 -0.00360 -0.00610 AFIX 43 H16 2 0.425140 0.787233 0.292287 11.00000 -1.20000 AFIX 0 C17 1 0.509270 0.899488 0.277575 11.00000 0.03762 0.04875 = 0.04939 0.00289 -0.00642 -0.00269 C18 1 0.586210 0.852219 0.257517 11.00000 0.03766 0.05695 = 0.06985 -0.00147 -0.00244 -0.00092 AFIX 43 H18 2 0.585412 0.786778 0.255453 11.00000 -1.20000 AFIX 0 C19 1 0.662526 0.900603 0.240905 11.00000 0.03550 0.07199 = 0.07178 0.00505 0.00355 -0.00895 AFIX 43 H19 2 0.713906 0.867922 0.227120 11.00000 -1.20000 AFIX 0 C20 1 0.666495 0.997190 0.243791 11.00000 0.03597 0.07677 = 0.06011 0.00843 -0.00254 -0.01330 AFIX 43 H20 2 0.720074 1.029422 0.232199 11.00000 -1.20000 AFIX 0 C21 1 0.592972 1.044236 0.263327 11.00000 0.04593 0.05656 = 0.05930 0.00519 -0.00883 -0.01605 AFIX 43 H21 2 0.595675 1.109618 0.265477 11.00000 -1.20000 AFIX 0 C22 1 0.511062 0.996426 0.280808 11.00000 0.04055 0.04964 = 0.04791 0.00462 -0.00597 -0.00384 C23 1 0.433834 1.043228 0.300515 11.00000 0.05219 0.04004 = 0.06747 0.00331 -0.00559 -0.00729 AFIX 43 H23 2 0.434708 1.108687 0.302402 11.00000 -1.20000 AFIX 0 C24 1 0.357144 0.995859 0.317084 11.00000 0.04272 0.04119 = 0.06748 0.00177 -0.00034 -0.00060 AFIX 43 H24 2 0.305928 1.029200 0.330584 11.00000 -1.20000 AFIX 0 C25 1 -0.038769 0.829591 0.184169 11.00000 0.03714 0.04104 = 0.04009 0.00701 -0.00789 -0.00146 AFIX 23 H25A 2 -0.015442 0.811600 0.151170 11.00000 -1.20000 H25B 2 -0.088707 0.876101 0.179325 11.00000 -1.20000 AFIX 0 C26 1 -0.081510 0.744627 0.208890 11.00000 0.04917 0.05420 = 0.04793 0.01303 -0.01506 -0.01467 AFIX 23 H26A 2 -0.111186 0.763137 0.240358 11.00000 -1.20000 H26B 2 -0.031267 0.699762 0.216498 11.00000 -1.20000 AFIX 0 C27 1 -0.154802 0.698514 0.175795 11.00000 0.04789 0.05049 = 0.05808 0.00745 -0.01335 -0.00853 AFIX 23 H27A 2 -0.189193 0.652046 0.195493 11.00000 -1.20000 H27B 2 -0.200495 0.745853 0.165128 11.00000 -1.20000 AFIX 0 C28 1 -0.115683 0.652343 0.131050 11.00000 0.06787 0.05328 = 0.07843 -0.00741 -0.00908 -0.00189 AFIX 137 H28A 2 -0.087195 0.698741 0.109463 11.00000 -1.50000 H28B 2 -0.166112 0.620669 0.113328 11.00000 -1.50000 H28C 2 -0.068084 0.607338 0.141012 11.00000 -1.50000 AFIX 0 C29 1 0.012249 0.895911 0.265161 11.00000 0.03168 0.03699 = 0.03710 0.00206 0.00004 0.00125 AFIX 23 H29A 2 0.066062 0.924984 0.282137 11.00000 -1.20000 H29B 2 -0.001296 0.837092 0.282305 11.00000 -1.20000 AFIX 0 C30 1 -0.072094 0.958733 0.270702 11.00000 0.03792 0.04608 = 0.04861 0.00519 0.00443 0.00530 AFIX 23 H30A 2 -0.124562 0.934693 0.250599 11.00000 -1.20000 H30B 2 -0.056304 1.021248 0.258551 11.00000 -1.20000 AFIX 0 C31 1 -0.102060 0.964236 0.324912 11.00000 0.04265 0.04502 = 0.05390 -0.00415 0.00913 0.00415 AFIX 23 H31A 2 -0.046629 0.979583 0.345239 11.00000 -1.20000 H31B 2 -0.147878 1.015013 0.328698 11.00000 -1.20000 AFIX 0 C32 1 -0.145377 0.875741 0.344315 11.00000 0.04189 0.05938 = 0.04661 -0.00203 0.00898 -0.00308 AFIX 137 H32A 2 -0.200864 0.860374 0.324707 11.00000 -1.50000 H32B 2 -0.163546 0.884233 0.378859 11.00000 -1.50000 H32C 2 -0.099687 0.825484 0.341907 11.00000 -1.50000 AFIX 0 C33 1 0.067257 0.961229 0.184612 11.00000 0.03579 0.03548 = 0.04059 0.00812 0.00205 0.00156 AFIX 23 H33A 2 0.011114 1.001060 0.182250 11.00000 -1.20000 H33B 2 0.085383 0.943732 0.150646 11.00000 -1.20000 AFIX 0 C34 1 0.146715 1.017417 0.207286 11.00000 0.04155 0.03978 = 0.04150 0.00242 0.00429 -0.00335 AFIX 23 H34A 2 0.124110 1.049139 0.237341 11.00000 -1.20000 H34B 2 0.198634 0.975805 0.216810 11.00000 -1.20000 AFIX 0 C35 1 0.181692 1.088166 0.170359 11.00000 0.04200 0.04780 = 0.05653 0.01104 0.00112 -0.00302 AFIX 23 H35A 2 0.129586 1.130123 0.161579 11.00000 -1.20000 H35B 2 0.201666 1.055940 0.139942 11.00000 -1.20000 AFIX 0 C36 1 0.262993 1.144915 0.189911 11.00000 0.04498 0.04540 = 0.06707 0.00465 0.00952 -0.00736 AFIX 137 H36A 2 0.240928 1.185077 0.216558 11.00000 -1.50000 H36B 2 0.288852 1.182755 0.163240 11.00000 -1.50000 H36C 2 0.311672 1.103538 0.202554 11.00000 -1.50000 AFIX 0 C37 1 0.123658 0.808161 0.216881 11.00000 0.03190 0.03215 = 0.03725 0.00198 -0.00163 0.00408 AFIX 23 H37A 2 0.172690 0.838522 0.236947 11.00000 -1.20000 H37B 2 0.102616 0.752904 0.235266 11.00000 -1.20000 AFIX 0 C38 1 0.167882 0.776281 0.169251 11.00000 0.04437 0.04454 = 0.03927 -0.00457 -0.00064 0.00657 AFIX 23 H38A 2 0.188576 0.830463 0.149871 11.00000 -1.20000 H38B 2 0.121235 0.741917 0.149453 11.00000 -1.20000 AFIX 0 C39 1 0.251054 0.714662 0.180089 11.00000 0.04724 0.03909 = 0.04548 -0.00350 0.00550 0.00535 AFIX 23 H39A 2 0.230059 0.661970 0.200523 11.00000 -1.20000 H39B 2 0.297686 0.749956 0.199424 11.00000 -1.20000 AFIX 0 C40 1 0.297678 0.677819 0.133581 11.00000 0.06422 0.05813 = 0.05608 -0.01067 0.00778 0.01052 AFIX 137 H40A 2 0.252781 0.640203 0.115067 11.00000 -1.50000 H40B 2 0.351830 0.639915 0.142659 11.00000 -1.50000 H40C 2 0.318424 0.729634 0.113091 11.00000 -1.50000 AFIX 0 C41 1 0.346396 0.717083 0.453405 11.00000 0.03096 0.05384 = 0.03949 -0.00346 -0.00295 -0.00271 AFIX 23 H41A 2 0.292432 0.674995 0.449010 11.00000 -1.20000 H41B 2 0.347581 0.759683 0.424878 11.00000 -1.20000 AFIX 0 C42 1 0.331704 0.773050 0.500152 11.00000 0.03461 0.06107 = 0.04313 -0.00450 -0.00359 -0.00214 AFIX 23 H42A 2 0.308863 0.731930 0.526704 11.00000 -1.20000 H42B 2 0.392259 0.799610 0.510844 11.00000 -1.20000 AFIX 0 C43 1 0.261896 0.850032 0.492151 11.00000 0.03728 0.06463 = 0.04391 -0.00367 -0.00087 0.00024 AFIX 23 H43A 2 0.200423 0.823425 0.483065 11.00000 -1.20000 H43B 2 0.283185 0.889590 0.464584 11.00000 -1.20000 AFIX 0 C44 1 0.251320 0.907953 0.538204 11.00000 0.04675 0.05993 = 0.05480 -0.00428 0.00487 -0.00006 AFIX 137 H44A 2 0.235422 0.867983 0.566121 11.00000 -1.50000 H44B 2 0.201355 0.953390 0.533297 11.00000 -1.50000 H44C 2 0.310332 0.940014 0.545035 11.00000 -1.50000 AFIX 0 C45 1 0.521059 0.721397 0.459495 11.00000 0.02963 0.04977 = 0.04744 -0.00192 -0.00570 -0.00630 AFIX 23 H45A 2 0.524783 0.740466 0.494488 11.00000 -1.20000 H45B 2 0.577313 0.683780 0.452349 11.00000 -1.20000 AFIX 0 C46 1 0.525045 0.806827 0.428074 11.00000 0.03686 0.04705 = 0.06317 0.00384 -0.00336 -0.00096 AFIX 23 H46A 2 0.474772 0.849985 0.438071 11.00000 -1.20000 H46B 2 0.515057 0.790166 0.393070 11.00000 -1.20000 AFIX 0 C47 1 0.620317 0.853507 0.434007 11.00000 0.03912 0.04734 = 0.06058 0.00409 0.00325 -0.00388 AFIX 23 H47A 2 0.633620 0.861649 0.469563 11.00000 -1.20000 H47B 2 0.669361 0.812817 0.420121 11.00000 -1.20000 AFIX 0 C48 1 0.625092 0.946540 0.408740 11.00000 0.05369 0.05281 = 0.09048 0.01534 -0.00241 0.00037 AFIX 137 H48A 2 0.616302 0.938443 0.373169 11.00000 -1.50000 H48B 2 0.686356 0.974706 0.414946 11.00000 -1.50000 H48C 2 0.575711 0.986695 0.421747 11.00000 -1.50000 AFIX 0 C49 1 0.436175 0.593002 0.496326 11.00000 0.04736 0.05213 = 0.03669 0.00160 -0.00625 -0.00156 AFIX 23 H49A 2 0.496357 0.559096 0.496143 11.00000 -1.20000 H49B 2 0.432965 0.628471 0.527474 11.00000 -1.20000 AFIX 0 C50 1 0.356603 0.523364 0.495703 11.00000 0.05182 0.05713 = 0.04868 0.00351 -0.00036 -0.00826 AFIX 23 H50A 2 0.353034 0.494548 0.462663 11.00000 -1.20000 H50B 2 0.296717 0.555827 0.501801 11.00000 -1.20000 AFIX 0 C51 1 0.369500 0.448040 0.534506 11.00000 0.07976 0.06732 = 0.05240 0.00585 -0.00150 -0.02600 AFIX 23 H51A 2 0.378119 0.477549 0.567110 11.00000 -1.20000 H51B 2 0.311689 0.410449 0.536056 11.00000 -1.20000 AFIX 0 C52 1 0.452070 0.384596 0.524666 11.00000 0.08586 0.07152 = 0.08774 0.01876 -0.01868 -0.00816 AFIX 137 H52A 2 0.449443 0.362581 0.490532 11.00000 -1.50000 H52B 2 0.449437 0.331782 0.547191 11.00000 -1.50000 H52C 2 0.510606 0.418490 0.529926 11.00000 -1.50000 AFIX 0 C53 1 0.439812 0.610043 0.404022 11.00000 0.03264 0.05781 = 0.03342 -0.00349 -0.00416 -0.00469 AFIX 23 H53A 2 0.378762 0.579428 0.398413 11.00000 -1.20000 H53B 2 0.448284 0.656339 0.377554 11.00000 -1.20000 AFIX 0 C54 1 0.515985 0.538685 0.399309 11.00000 0.04173 0.06962 = 0.04832 -0.00982 -0.00905 0.00430 AFIX 23 H54A 2 0.577536 0.568895 0.403942 11.00000 -1.20000 H54B 2 0.508404 0.492170 0.425742 11.00000 -1.20000 AFIX 0 C55 1 0.514778 0.491110 0.350461 11.00000 0.05380 0.07899 = 0.06080 -0.01764 -0.01249 0.01061 AFIX 23 H55A 2 0.524846 0.537320 0.324105 11.00000 -1.20000 H55B 2 0.452372 0.463003 0.345259 11.00000 -1.20000 AFIX 0 C56 1 0.589106 0.416637 0.346382 11.00000 0.06417 0.09283 = 0.08049 -0.03522 -0.01522 0.02405 AFIX 137 H56A 2 0.650822 0.443493 0.352989 11.00000 -1.50000 H56B 2 0.588251 0.390496 0.313063 11.00000 -1.50000 H56C 2 0.576237 0.367836 0.370461 11.00000 -1.50000 AFIX 0 HKLF 4 REM ad266b in P2(1)2(1)2(1) REM R1 = 0.0305 for 9861 Fo > 4sig(Fo) and 0.0362 for all 10862 data REM 585 parameters refined using 0 restraints END WGHT 0.0451 0.0000 REM Highest difference peak 0.414, deepest hole -0.277, 1-sigma level 0.044 Q1 1 0.1162 0.7480 0.3510 11.00000 0.05 0.41 Q2 1 0.1196 0.7568 0.3666 11.00000 0.05 0.38 Q3 1 0.0766 0.5798 0.4236 11.00000 0.05 0.38 Q4 1 -0.0049 0.6864 0.4125 11.00000 0.05 0.36 Q5 1 0.1209 0.5963 0.3564 11.00000 0.05 0.35 ; _shelx_res_checksum 50107 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 Mo1 Mo 0.11618(2) 0.67303(2) 0.35236(2) 0.03023(7) Uani 1 1 d . . S1 S 0.19557(6) 0.53164(6) 0.36853(3) 0.0380(2) Uani 1 1 d . . S2 S 0.03187(8) 0.63037(8) 0.42488(4) 0.0505(3) Uani 1 1 d . . S3 S 0.10546(6) 0.82612(7) 0.38386(3) 0.04117(19) Uani 1 1 d . . S4 S 0.26413(6) 0.72550(6) 0.32361(3) 0.03447(19) Uani 1 1 d . . O1 O 0.04357(17) 0.66168(17) 0.30296(9) 0.0377(5) Uani 1 1 d . . N1 N 0.0411(2) 0.87410(19) 0.21266(10) 0.0328(6) Uani 1 1 d . . N2 N 0.4356(2) 0.6606(2) 0.45334(11) 0.0393(7) Uani 1 1 d . . C1 C 0.1373(3) 0.4748(3) 0.41830(14) 0.0414(9) Uani 1 1 d . . C2 C 0.0678(3) 0.5186(3) 0.44016(15) 0.0498(10) Uani 1 1 d . . H2 H 0.035226 0.487530 0.465787 0.060 Uiso 1 1 calc R U C3 C 0.1767(3) 0.3860(3) 0.43541(15) 0.0477(10) Uani 1 1 d . . C4 C 0.2567(3) 0.3496(3) 0.41387(16) 0.0508(10) Uani 1 1 d . . H4 H 0.284196 0.381051 0.386769 0.061 Uiso 1 1 calc R U C5 C 0.2987(4) 0.2671(3) 0.43095(19) 0.0592(12) Uani 1 1 d . . C6 C 0.3800(4) 0.2288(3) 0.4079(2) 0.0694(13) Uani 1 1 d . . H6 H 0.407759 0.258981 0.380446 0.083 Uiso 1 1 calc R U C7 C 0.4176(5) 0.1482(4) 0.4255(3) 0.0876(19) Uani 1 1 d . . H7 H 0.471835 0.123456 0.410196 0.105 Uiso 1 1 calc R U C8 C 0.3784(6) 0.1020(4) 0.4652(3) 0.102(2) Uani 1 1 d . . H8 H 0.405231 0.045717 0.476335 0.122 Uiso 1 1 calc R U C9 C 0.2998(5) 0.1378(4) 0.4889(3) 0.091(2) Uani 1 1 d . . H9 H 0.274331 0.106865 0.516713 0.109 Uiso 1 1 calc R U C10 C 0.2577(4) 0.2203(3) 0.4716(2) 0.0697(15) Uani 1 1 d . . C11 C 0.1742(4) 0.2583(3) 0.4926(2) 0.0680(14) Uani 1 1 d . . H11 H 0.145378 0.227273 0.519486 0.082 Uiso 1 1 calc R U C12 C 0.1351(4) 0.3370(3) 0.47536(16) 0.0591(11) Uani 1 1 d . . H12 H 0.079304 0.359869 0.490044 0.071 Uiso 1 1 calc R U C13 C 0.2002(3) 0.8868(3) 0.35932(15) 0.0433(9) Uani 1 1 d . . H13 H 0.203345 0.951489 0.364838 0.052 Uiso 1 1 calc R U C14 C 0.2684(3) 0.8471(2) 0.33321(13) 0.0386(8) Uani 1 1 d . . C15 C 0.3522(3) 0.8975(3) 0.31458(15) 0.0415(9) Uani 1 1 d . . C16 C 0.4273(3) 0.8526(3) 0.29477(14) 0.0420(9) Uani 1 1 d . . H16 H 0.425140 0.787233 0.292287 0.050 Uiso 1 1 calc R U C17 C 0.5093(3) 0.8995(3) 0.27758(15) 0.0453(9) Uani 1 1 d . . C18 C 0.5862(3) 0.8522(3) 0.25752(18) 0.0548(11) Uani 1 1 d . . H18 H 0.585412 0.786778 0.255453 0.066 Uiso 1 1 calc R U C19 C 0.6625(3) 0.9006(3) 0.24091(19) 0.0598(12) Uani 1 1 d . . H19 H 0.713906 0.867922 0.227120 0.072 Uiso 1 1 calc R U C20 C 0.6665(3) 0.9972(3) 0.24379(17) 0.0576(11) Uani 1 1 d . . H20 H 0.720074 1.029422 0.232199 0.069 Uiso 1 1 calc R U C21 C 0.5930(3) 1.0442(3) 0.26333(17) 0.0539(11) Uani 1 1 d . . H21 H 0.595675 1.109618 0.265477 0.065 Uiso 1 1 calc R U C22 C 0.5111(3) 0.9964(3) 0.28081(15) 0.0460(9) Uani 1 1 d . . C23 C 0.4338(3) 1.0432(3) 0.30051(17) 0.0532(10) Uani 1 1 d . . H23 H 0.434708 1.108687 0.302402 0.064 Uiso 1 1 calc R U C24 C 0.3571(3) 0.9959(3) 0.31708(17) 0.0505(10) Uani 1 1 d . . H24 H 0.305928 1.029200 0.330584 0.061 Uiso 1 1 calc R U C25 C -0.0388(3) 0.8296(3) 0.18417(13) 0.0394(7) Uani 1 1 d . . H25A H -0.015442 0.811600 0.151170 0.047 Uiso 1 1 calc R U H25B H -0.088707 0.876101 0.179325 0.047 Uiso 1 1 calc R U C26 C -0.0815(3) 0.7446(3) 0.20889(16) 0.0504(10) Uani 1 1 d . . H26A H -0.111186 0.763137 0.240358 0.061 Uiso 1 1 calc R U H26B H -0.031267 0.699762 0.216498 0.061 Uiso 1 1 calc R U C27 C -0.1548(3) 0.6985(3) 0.17579(17) 0.0522(10) Uani 1 1 d . . H27A H -0.189193 0.652046 0.195493 0.063 Uiso 1 1 calc R U H27B H -0.200495 0.745853 0.165128 0.063 Uiso 1 1 calc R U C28 C -0.1157(4) 0.6523(3) 0.13105(18) 0.0665(12) Uani 1 1 d . . H28A H -0.087195 0.698741 0.109463 0.100 Uiso 1 1 calc R U H28B H -0.166112 0.620669 0.113328 0.100 Uiso 1 1 calc R U H28C H -0.068084 0.607338 0.141012 0.100 Uiso 1 1 calc R U C29 C 0.0122(3) 0.8959(2) 0.26516(13) 0.0353(8) Uani 1 1 d . . H29A H 0.066062 0.924984 0.282137 0.042 Uiso 1 1 calc R U H29B H -0.001296 0.837092 0.282305 0.042 Uiso 1 1 calc R U C30 C -0.0721(3) 0.9587(3) 0.27070(15) 0.0442(9) Uani 1 1 d . . H30A H -0.124562 0.934693 0.250599 0.053 Uiso 1 1 calc R U H30B H -0.056304 1.021248 0.258551 0.053 Uiso 1 1 calc R U C31 C -0.1021(3) 0.9642(3) 0.32491(15) 0.0472(9) Uani 1 1 d . . H31A H -0.046629 0.979583 0.345239 0.057 Uiso 1 1 calc R U H31B H -0.147878 1.015013 0.328698 0.057 Uiso 1 1 calc R U C32 C -0.1454(3) 0.8757(3) 0.34432(15) 0.0493(10) Uani 1 1 d . . H32A H -0.200864 0.860374 0.324707 0.074 Uiso 1 1 calc R U H32B H -0.163546 0.884233 0.378859 0.074 Uiso 1 1 calc R U H32C H -0.099687 0.825484 0.341907 0.074 Uiso 1 1 calc R U C33 C 0.0673(3) 0.9612(2) 0.18461(14) 0.0373(8) Uani 1 1 d . . H33A H 0.011114 1.001060 0.182250 0.045 Uiso 1 1 calc R U H33B H 0.085383 0.943732 0.150646 0.045 Uiso 1 1 calc R U C34 C 0.1467(3) 1.0174(3) 0.20729(14) 0.0409(8) Uani 1 1 d . . H34A H 0.124110 1.049139 0.237341 0.049 Uiso 1 1 calc R U H34B H 0.198634 0.975805 0.216810 0.049 Uiso 1 1 calc R U C35 C 0.1817(3) 1.0882(3) 0.17036(16) 0.0488(10) Uani 1 1 d . . H35A H 0.129586 1.130123 0.161579 0.059 Uiso 1 1 calc R U H35B H 0.201666 1.055940 0.139942 0.059 Uiso 1 1 calc R U C36 C 0.2630(3) 1.1449(3) 0.18991(17) 0.0525(11) Uani 1 1 d . . H36A H 0.240928 1.185077 0.216558 0.079 Uiso 1 1 calc R U H36B H 0.288852 1.182755 0.163240 0.079 Uiso 1 1 calc R U H36C H 0.311672 1.103538 0.202554 0.079 Uiso 1 1 calc R U C37 C 0.1237(3) 0.8082(2) 0.21688(12) 0.0338(7) Uani 1 1 d . . H37A H 0.172690 0.838522 0.236947 0.041 Uiso 1 1 calc R U H37B H 0.102616 0.752904 0.235266 0.041 Uiso 1 1 calc R U C38 C 0.1679(3) 0.7763(3) 0.16925(14) 0.0427(8) Uani 1 1 d . . H38A H 0.188576 0.830463 0.149871 0.051 Uiso 1 1 calc R U H38B H 0.121235 0.741917 0.149453 0.051 Uiso 1 1 calc R U C39 C 0.2511(3) 0.7147(3) 0.18009(14) 0.0439(9) Uani 1 1 d . . H39A H 0.230059 0.661970 0.200523 0.053 Uiso 1 1 calc R U H39B H 0.297686 0.749956 0.199424 0.053 Uiso 1 1 calc R U C40 C 0.2977(3) 0.6778(3) 0.13358(16) 0.0595(11) Uani 1 1 d . . H40A H 0.252781 0.640203 0.115067 0.089 Uiso 1 1 calc R U H40B H 0.351830 0.639915 0.142659 0.089 Uiso 1 1 calc R U H40C H 0.318424 0.729634 0.113091 0.089 Uiso 1 1 calc R U C41 C 0.3464(3) 0.7171(3) 0.45341(14) 0.0414(8) Uani 1 1 d . . H41A H 0.292432 0.674995 0.449010 0.050 Uiso 1 1 calc R U H41B H 0.347581 0.759683 0.424878 0.050 Uiso 1 1 calc R U C42 C 0.3317(3) 0.7730(3) 0.50015(15) 0.0463(9) Uani 1 1 d . . H42A H 0.308863 0.731930 0.526704 0.056 Uiso 1 1 calc R U H42B H 0.392259 0.799610 0.510844 0.056 Uiso 1 1 calc R U C43 C 0.2619(3) 0.8500(3) 0.49215(14) 0.0486(10) Uani 1 1 d . . H43A H 0.200423 0.823425 0.483065 0.058 Uiso 1 1 calc R U H43B H 0.283185 0.889590 0.464584 0.058 Uiso 1 1 calc R U C44 C 0.2513(3) 0.9080(3) 0.53820(16) 0.0538(10) Uani 1 1 d . . H44A H 0.235422 0.867983 0.566121 0.081 Uiso 1 1 calc R U H44B H 0.201355 0.953390 0.533297 0.081 Uiso 1 1 calc R U H44C H 0.310332 0.940014 0.545035 0.081 Uiso 1 1 calc R U C45 C 0.5211(3) 0.7214(3) 0.45950(15) 0.0423(8) Uani 1 1 d . . H45A H 0.524783 0.740466 0.494488 0.051 Uiso 1 1 calc R U H45B H 0.577313 0.683780 0.452349 0.051 Uiso 1 1 calc R U C46 C 0.5250(3) 0.8068(3) 0.42807(17) 0.0490(10) Uani 1 1 d . . H46A H 0.474772 0.849985 0.438071 0.059 Uiso 1 1 calc R U H46B H 0.515057 0.790166 0.393070 0.059 Uiso 1 1 calc R U C47 C 0.6203(3) 0.8535(3) 0.43401(16) 0.0490(9) Uani 1 1 d . . H47A H 0.633620 0.861649 0.469563 0.059 Uiso 1 1 calc R U H47B H 0.669361 0.812817 0.420121 0.059 Uiso 1 1 calc R U C48 C 0.6251(4) 0.9465(3) 0.4087(2) 0.0657(12) Uani 1 1 d . . H48A H 0.616302 0.938443 0.373169 0.098 Uiso 1 1 calc R U H48B H 0.686356 0.974706 0.414946 0.098 Uiso 1 1 calc R U H48C H 0.575711 0.986695 0.421747 0.098 Uiso 1 1 calc R U C49 C 0.4362(3) 0.5930(3) 0.49633(14) 0.0454(9) Uani 1 1 d . . H49A H 0.496357 0.559096 0.496143 0.054 Uiso 1 1 calc R U H49B H 0.432965 0.628471 0.527474 0.054 Uiso 1 1 calc R U C50 C 0.3566(3) 0.5234(3) 0.49570(16) 0.0525(11) Uani 1 1 d . . H50A H 0.353034 0.494548 0.462663 0.063 Uiso 1 1 calc R U H50B H 0.296717 0.555827 0.501801 0.063 Uiso 1 1 calc R U C51 C 0.3695(4) 0.4480(3) 0.53451(17) 0.0665(14) Uani 1 1 d . . H51A H 0.378119 0.477549 0.567110 0.080 Uiso 1 1 calc R U H51B H 0.311689 0.410449 0.536056 0.080 Uiso 1 1 calc R U C52 C 0.4521(5) 0.3846(4) 0.5247(2) 0.0817(17) Uani 1 1 d . . H52A H 0.449443 0.362581 0.490532 0.123 Uiso 1 1 calc R U H52B H 0.449437 0.331782 0.547191 0.123 Uiso 1 1 calc R U H52C H 0.510606 0.418490 0.529926 0.123 Uiso 1 1 calc R U C53 C 0.4398(3) 0.6100(3) 0.40402(13) 0.0413(9) Uani 1 1 d . . H53A H 0.378762 0.579428 0.398413 0.050 Uiso 1 1 calc R U H53B H 0.448284 0.656339 0.377554 0.050 Uiso 1 1 calc R U C54 C 0.5160(3) 0.5387(3) 0.39931(16) 0.0532(10) Uani 1 1 d . . H54A H 0.577536 0.568895 0.403942 0.064 Uiso 1 1 calc R U H54B H 0.508404 0.492170 0.425742 0.064 Uiso 1 1 calc R U C55 C 0.5148(3) 0.4911(3) 0.35046(19) 0.0645(12) Uani 1 1 d . . H55A H 0.524846 0.537320 0.324105 0.077 Uiso 1 1 calc R U H55B H 0.452372 0.463003 0.345259 0.077 Uiso 1 1 calc R U C56 C 0.5891(4) 0.4166(4) 0.3464(2) 0.0792(16) Uani 1 1 d . . H56A H 0.650822 0.443493 0.352989 0.119 Uiso 1 1 calc R U H56B H 0.588251 0.390496 0.313063 0.119 Uiso 1 1 calc R U H56C H 0.576237 0.367836 0.370461 0.119 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.02368(12) 0.03628(13) 0.03073(13) -0.00036(12) -0.00223(12) -0.00179(13) S1 0.0329(5) 0.0364(4) 0.0447(5) 0.0051(4) -0.0028(4) -0.0016(4) S2 0.0463(6) 0.0610(6) 0.0441(5) 0.0003(5) 0.0150(5) 0.0001(5) S3 0.0336(5) 0.0435(4) 0.0465(5) -0.0088(4) -0.0005(4) 0.0012(5) S4 0.0264(4) 0.0377(4) 0.0393(5) 0.0028(4) 0.0012(4) -0.0011(4) O1 0.0320(12) 0.0380(13) 0.0431(13) 0.0023(11) -0.0063(10) -0.0042(11) N1 0.0320(15) 0.0310(14) 0.0354(15) 0.0040(12) -0.0024(13) 0.0014(12) N2 0.0310(15) 0.0497(18) 0.0370(15) -0.0028(14) -0.0044(12) -0.0027(14) C1 0.041(2) 0.0436(19) 0.0393(19) 0.0025(16) -0.0096(16) -0.0080(16) C2 0.049(2) 0.059(2) 0.042(2) 0.0070(18) 0.0032(19) -0.011(2) C3 0.052(3) 0.042(2) 0.050(2) 0.0010(17) -0.0090(19) -0.0099(19) C4 0.052(2) 0.045(2) 0.055(2) 0.0023(17) -0.009(2) -0.0024(18) C5 0.059(3) 0.044(2) 0.075(3) 0.000(2) -0.024(3) -0.005(2) C6 0.063(3) 0.056(3) 0.089(4) -0.008(2) -0.016(3) 0.016(3) C7 0.080(4) 0.063(3) 0.120(5) 0.007(3) -0.028(4) 0.018(3) C8 0.104(5) 0.062(3) 0.139(6) 0.028(4) -0.042(5) 0.004(4) C9 0.095(5) 0.064(3) 0.114(5) 0.032(3) -0.030(4) -0.001(3) C10 0.079(4) 0.048(2) 0.082(4) 0.015(2) -0.027(3) -0.009(3) C11 0.085(4) 0.055(3) 0.064(3) 0.016(2) -0.014(3) -0.010(3) C12 0.071(3) 0.051(2) 0.056(2) 0.008(2) -0.006(2) -0.010(2) C13 0.040(2) 0.0380(18) 0.052(2) -0.0044(17) -0.0073(18) -0.0025(16) C14 0.0326(18) 0.041(2) 0.0421(18) 0.0045(15) -0.0082(15) -0.0045(15) C15 0.035(2) 0.043(2) 0.046(2) 0.0053(17) -0.0051(16) -0.0049(16) C16 0.038(2) 0.040(2) 0.049(2) 0.0021(16) -0.0036(17) -0.0061(16) C17 0.038(2) 0.049(2) 0.049(2) 0.0029(18) -0.0064(18) -0.0027(17) C18 0.038(2) 0.057(3) 0.070(3) -0.001(2) -0.002(2) -0.0009(18) C19 0.035(2) 0.072(3) 0.072(3) 0.005(2) 0.004(2) -0.009(2) C20 0.036(2) 0.077(3) 0.060(3) 0.008(2) -0.003(2) -0.013(2) C21 0.046(3) 0.057(2) 0.059(3) 0.005(2) -0.009(2) -0.016(2) C22 0.041(2) 0.050(2) 0.048(2) 0.0046(18) -0.0060(18) -0.0038(18) C23 0.052(3) 0.040(2) 0.067(3) 0.0033(19) -0.006(2) -0.0073(19) C24 0.043(2) 0.041(2) 0.067(3) 0.0018(19) 0.000(2) -0.0006(17) C25 0.0371(18) 0.0410(17) 0.0401(18) 0.0070(17) -0.0079(15) -0.0015(18) C26 0.049(2) 0.054(2) 0.048(2) 0.0130(18) -0.0151(19) -0.0147(19) C27 0.048(2) 0.050(2) 0.058(3) 0.0074(19) -0.013(2) -0.0085(18) C28 0.068(3) 0.053(3) 0.078(3) -0.007(2) -0.009(3) -0.002(2) C29 0.0317(18) 0.0370(18) 0.0371(18) 0.0021(14) 0.0000(15) 0.0012(15) C30 0.038(2) 0.046(2) 0.049(2) 0.0052(17) 0.0044(18) 0.0053(17) C31 0.043(2) 0.045(2) 0.054(2) -0.0041(17) 0.0091(19) 0.0041(18) C32 0.042(2) 0.059(2) 0.047(2) -0.0020(19) 0.0090(17) -0.0031(18) C33 0.0358(19) 0.0355(18) 0.0406(19) 0.0081(15) 0.0021(16) 0.0016(15) C34 0.042(2) 0.0398(18) 0.041(2) 0.0024(16) 0.0043(16) -0.0034(16) C35 0.042(2) 0.048(2) 0.057(2) 0.0110(18) 0.0011(19) -0.0030(18) C36 0.045(2) 0.045(2) 0.067(3) 0.0047(19) 0.010(2) -0.0074(18) C37 0.0319(17) 0.0321(16) 0.0372(16) 0.0020(12) -0.0016(15) 0.0041(15) C38 0.044(2) 0.045(2) 0.0393(19) -0.0046(16) -0.0006(17) 0.0066(18) C39 0.047(2) 0.0391(18) 0.045(2) -0.0035(16) 0.0055(18) 0.0054(17) C40 0.064(3) 0.058(2) 0.056(2) -0.011(2) 0.008(2) 0.011(2) C41 0.0310(18) 0.054(2) 0.0395(19) -0.0035(17) -0.0029(16) -0.0027(17) C42 0.035(2) 0.061(2) 0.043(2) -0.0045(19) -0.0036(17) -0.0021(18) C43 0.037(2) 0.065(3) 0.044(2) -0.0037(18) -0.0009(17) 0.0002(18) C44 0.047(2) 0.060(3) 0.055(2) -0.004(2) 0.005(2) 0.000(2) C45 0.0296(19) 0.050(2) 0.047(2) -0.0019(18) -0.0057(16) -0.0063(17) C46 0.037(2) 0.047(2) 0.063(3) 0.0038(18) -0.0034(19) -0.0010(17) C47 0.039(2) 0.047(2) 0.061(2) 0.0041(17) 0.003(2) -0.0039(19) C48 0.054(3) 0.053(2) 0.090(3) 0.015(2) -0.002(3) 0.000(2) C49 0.047(2) 0.052(2) 0.037(2) 0.0016(17) -0.0062(17) -0.0016(19) C50 0.052(3) 0.057(2) 0.049(2) 0.0035(19) -0.0004(19) -0.008(2) C51 0.080(4) 0.067(3) 0.052(2) 0.006(2) -0.001(3) -0.026(3) C52 0.086(4) 0.072(3) 0.088(4) 0.019(3) -0.019(3) -0.008(3) C53 0.033(2) 0.058(2) 0.0334(18) -0.0035(17) -0.0042(15) -0.0047(17) C54 0.042(2) 0.070(3) 0.048(2) -0.010(2) -0.0090(19) 0.004(2) C55 0.054(3) 0.079(3) 0.061(3) -0.018(3) -0.012(2) 0.011(2) C56 0.064(3) 0.093(4) 0.080(4) -0.035(3) -0.015(3) 0.024(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' S S 0.1246 0.1234 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 Mo1 S4 108.31(9) O1 Mo1 S3 109.46(9) S4 Mo1 S3 82.93(3) O1 Mo1 S1 110.59(9) S4 Mo1 S1 84.98(3) S3 Mo1 S1 139.94(4) O1 Mo1 S2 108.43(9) S4 Mo1 S2 143.25(4) S3 Mo1 S2 85.02(4) S1 Mo1 S2 82.28(4) C1 S1 Mo1 108.29(13) C2 S2 Mo1 106.68(15) C13 S3 Mo1 106.42(13) C14 S4 Mo1 107.38(13) C29 N1 C33 111.3(3) C29 N1 C25 111.2(3) C33 N1 C25 106.4(3) C29 N1 C37 105.7(2) C33 N1 C37 111.6(3) C25 N1 C37 110.7(3) C45 N2 C41 111.3(3) C45 N2 C49 106.6(3) C41 N2 C49 110.5(3) C45 N2 C53 110.2(3) C41 N2 C53 107.0(3) C49 N2 C53 111.3(3) C2 C1 C3 124.3(4) C2 C1 S1 117.9(3) C3 C1 S1 117.5(3) C1 C2 S2 124.1(3) C4 C3 C12 118.3(4) C4 C3 C1 120.8(4) C12 C3 C1 120.9(4) C3 C4 C5 122.2(4) C4 C5 C10 118.8(5) C4 C5 C6 121.9(5) C10 C5 C6 119.3(5) C7 C6 C5 119.7(6) C6 C7 C8 121.7(7) C7 C8 C9 120.2(6) C8 C9 C10 120.2(6) C9 C10 C5 118.9(6) C9 C10 C11 123.1(6) C5 C10 C11 118.0(4) C12 C11 C10 122.0(5) C11 C12 C3 120.7(5) C14 C13 S3 123.4(3) C13 C14 C15 123.7(3) C13 C14 S4 118.6(3) C15 C14 S4 117.5(3) C16 C15 C24 117.1(4) C16 C15 C14 122.1(3) C24 C15 C14 120.8(4) C15 C16 C17 123.0(3) C18 C17 C22 119.8(4) C18 C17 C16 122.3(4) C22 C17 C16 117.9(4) C19 C18 C17 120.0(4) C18 C19 C20 121.6(5) C21 C20 C19 119.4(4) C20 C21 C22 121.0(4) C23 C22 C17 119.5(4) C23 C22 C21 122.2(4) C17 C22 C21 118.3(4) C24 C23 C22 120.8(4) C23 C24 C15 121.6(4) N1 C25 C26 114.7(3) C25 C26 C27 111.5(3) C28 C27 C26 114.6(4) N1 C29 C30 115.7(3) C29 C30 C31 110.3(3) C32 C31 C30 113.7(3) N1 C33 C34 115.1(3) C35 C34 C33 109.8(3) C34 C35 C36 112.8(4) C38 C37 N1 116.8(3) C37 C38 C39 110.0(3) C38 C39 C40 112.9(3) N2 C41 C42 113.9(3) C43 C42 C41 111.4(3) C42 C43 C44 110.9(3) C46 C45 N2 116.6(3) C45 C46 C47 109.8(3) C48 C47 C46 112.7(4) C50 C49 N2 114.5(3) C49 C50 C51 112.1(4) C52 C51 C50 113.9(4) C54 C53 N2 115.6(3) C55 C54 C53 112.6(3) C54 C55 C56 112.6(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Mo1 O1 1.702(2) Mo1 S4 2.3771(10) Mo1 S3 2.3822(11) Mo1 S1 2.3823(10) Mo1 S2 2.3877(11) S1 C1 1.787(4) S2 C2 1.748(5) S3 C13 1.745(4) S4 C14 1.782(4) N1 C29 1.516(4) N1 C33 1.521(4) N1 C25 1.521(4) N1 C37 1.522(4) N2 C45 1.514(5) N2 C41 1.515(5) N2 C49 1.523(5) N2 C53 1.526(5) C1 C2 1.319(6) C1 C3 1.479(5) C3 C4 1.388(6) C3 C12 1.425(6) C4 C5 1.416(6) C5 C10 1.421(7) C5 C6 1.431(8) C6 C7 1.371(7) C7 C8 1.385(10) C8 C9 1.394(11) C9 C10 1.418(7) C10 C11 1.431(8) C11 C12 1.354(7) C13 C14 1.335(5) C14 C15 1.490(5) C15 C16 1.365(6) C15 C24 1.429(5) C16 C17 1.431(6) C17 C18 1.404(6) C17 C22 1.408(6) C18 C19 1.372(6) C19 C20 1.403(7) C20 C21 1.359(7) C21 C22 1.440(6) C22 C23 1.401(6) C23 C24 1.368(6) C25 C26 1.529(5) C26 C27 1.532(6) C27 C28 1.494(7) C29 C30 1.517(5) C30 C31 1.533(6) C31 C32 1.518(6) C33 C34 1.526(5) C34 C35 1.518(5) C35 C36 1.518(6) C37 C38 1.510(5) C38 C39 1.515(5) C39 C40 1.523(5) C41 C42 1.520(5) C42 C43 1.512(6) C43 C44 1.513(6) C45 C46 1.504(6) C46 C47 1.528(6) C47 C48 1.514(6) C49 C50 1.520(6) C50 C51 1.527(6) C51 C52 1.519(8) C53 C54 1.506(6) C54 C55 1.494(6) C55 C56 1.518(6)