#------------------------------------------------------------------------------ #$Date: 2017-02-04 16:09:13 +0200 (Sat, 04 Feb 2017) $ #$Revision: 191701 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/47/1544795.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_1544795 loop_ _publ_author_name 'Cindri\'c, Marina' 'Pavlovi\'c, Gordana' 'Katava, Robert' 'Agustin, Dominique' _publ_section_title ; Towards a global greener process: from solvent-less synthesis of molybdenum(vi) ONO Schiff base complexes to catalyzed olefin epoxidation under organic-solvent-free conditions ; _journal_issue 2 _journal_name_full 'New J. Chem.' _journal_page_first 594 _journal_paper_doi 10.1039/C6NJ03174A _journal_volume 41 _journal_year 2017 _chemical_formula_moiety 'C15 H15 Mo N O5,(C H4 O)' _chemical_formula_sum 'C16 H19 Mo N O6' _chemical_formula_weight 417.27 _chemical_name_common cis-dioxo(2-(N-(salicylidene)amino)-4-methylphenolato-N,O,O')-(methanol)-molybdenum(VI) _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2016-12-01 deposited with the CCDC. 2016-12-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.22(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.9126(14) _cell_length_b 7.6578(15) _cell_length_c 31.895(6) _cell_measurement_reflns_used 4976 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 29.2838 _cell_measurement_theta_min 4.1997 _cell_volume 1687.1(6) _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.34.44' _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.Version 1.171.34.44' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.34.44' _computing_molecular_graphics 'MERCURY 3.7. (CCDC, 2015)' _computing_publication_material 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_unetI/netI 0.0362 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 11403 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.995 _diffrn_reflns_theta_min 4.209 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.809 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.91110 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark red' _exptl_crystal_density_diffrn 1.643 _exptl_crystal_description needle _exptl_crystal_F_000 848 _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.264 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 423 _refine_ls_number_reflns 3635 _refine_ls_number_restraints 450 _refine_ls_restrained_S_all 0.997 _refine_ls_R_factor_all 0.0486 _refine_ls_R_factor_gt 0.0321 _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^)+(0.0303P)^2^+0.2932P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.0699 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2890 _reflns_number_total 3635 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6nj03174a2.cif _cod_data_source_block ccdc_1508023_2a_2879 _cod_depositor_comments 'Adding full bibliography for 1544795--1544799.cif.' _cod_database_code 1544795 _shelx_shelxl_version_number 2014/7 _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_res_file ; shelx.res created by SHELXL-2014/7 TITL exp_2879-rucno3 in P2(1)/n CELL 0.71073 6.9126 7.6578 31.8951 90 92.216 90 ZERR 4 0.0014 0.0015 0.0064 0 0.03 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C 2.310 20.844 1.02 10.208 1.589 0.569 0.865 51.651 0.216 0.003 0.002 = 11.5 0.77 12.011 SFAC H 0.493 10.511 0.323 26.126 0.14 3.142 0.041 57.8 0.003 0 0 0.62 0.32 = 1.008 SFAC Mo SFAC N 12.213 0.006 3.132 9.893 2.013 28.998 1.166 0.583 -11.529 0.006 = 0.003 19.6 0.7 14.007 SFAC O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 0.011 0.006 = 32.5 0.66 15.999 UNIT 64 76 4 4 24 RIGU C7A C3A C4A C2A C5A C1A O4A C6A Mo1A N1A O2A O1A O3A O5A C8A C13A C15A = C9A C12A C10A C11A C14A RIGU C7B C1B N1B C6B C2B C8B Mo1B C5B C3B O4B C13B C9B O1B O2B O3B O5B C4B = C12B C10B C15B C11B C14B ISOR 0.01 0.02 O3B O4A O5B O5A O3A O4B L.S. 10 PLAN 100 TEMP 23 BIND O5A Mo1A BIND O5B Mo1B HTAB 2.00000 BOND $H CONF LIST 6 fmap 2 acta list 4 MERG 2 OMIT -1 54 REM REM REM WGHT 0.030300 0.293200 FVAR 3.13995 PART 1 C3A 1 0.219657 0.336445 0.004892 10.57000 0.03713 0.03504 = 0.01820 -0.00291 0.00468 0.00375 AFIX 43 H3A 2 0.325461 0.353214 -0.011798 10.57000 -1.20000 AFIX 0 C8A 1 0.148425 0.568241 0.176547 10.57000 0.02274 0.01953 = 0.02856 0.00490 0.00099 0.00240 C9A 1 -0.015438 0.549632 0.198934 10.57000 0.02185 0.02363 = 0.02568 -0.00009 0.00183 -0.00323 AFIX 43 H9A 2 -0.122922 0.493261 0.186845 10.57000 -1.20000 AFIX 0 C4A 1 0.057591 0.252849 -0.010724 10.57000 0.04724 0.02817 = 0.02690 -0.00263 -0.00728 0.00415 AFIX 43 H4A 2 0.055221 0.216095 -0.038530 10.57000 -1.20000 AFIX 0 C7A 1 0.046497 0.430331 0.113113 10.57000 0.02599 0.02369 = 0.02898 0.00529 0.00342 0.00278 AFIX 43 H7A 2 -0.069797 0.411586 0.126125 10.57000 -1.20000 AFIX 0 C12A 1 0.307643 0.720201 0.233960 10.57000 0.03102 0.02890 = 0.03189 -0.00086 0.00171 -0.00403 AFIX 43 H12A 2 0.415540 0.776896 0.245768 10.57000 -1.20000 AFIX 0 C5A 1 -0.098692 0.220883 0.011976 10.57000 0.05167 0.03196 = 0.03088 -0.00235 -0.00454 0.00308 AFIX 43 H5A 2 -0.204966 0.161023 0.000411 10.57000 -1.20000 AFIX 0 C2A 1 0.223959 0.397003 0.046792 10.57000 0.03036 0.01756 = 0.02729 0.00211 0.00034 0.00006 C11A 1 0.144357 0.702295 0.256320 10.57000 0.03366 0.03698 = 0.02740 -0.00459 0.00311 -0.00460 AFIX 43 H11A 2 0.142052 0.748857 0.283226 10.57000 -1.20000 AFIX 0 C13A 1 0.312075 0.653667 0.193642 10.57000 0.02213 0.02592 = 0.03101 0.00011 0.00174 -0.00205 C1A 1 0.060324 0.367340 0.071263 10.57000 0.02652 0.02464 = 0.02263 0.00115 0.00221 0.00173 C6A 1 -0.096684 0.279330 0.052788 10.57000 0.03572 0.02849 = 0.03363 0.00272 -0.00177 -0.00105 AFIX 43 H6A 2 -0.204637 0.259128 0.068619 10.57000 -1.20000 AFIX 0 C10A 1 -0.022449 0.614135 0.239478 10.57000 0.03239 0.03439 = 0.03531 0.00386 0.01115 0.00158 N1A 4 0.178818 0.509672 0.134157 10.57000 0.02607 0.02247 = 0.02826 0.00224 0.00139 -0.00053 C14A 1 -0.195791 0.586460 0.265078 10.57000 0.05384 0.06109 = 0.03458 -0.00593 0.01448 -0.00171 AFIX 137 H14A 2 -0.308303 0.572034 0.246808 10.57000 -1.50000 H14B 2 -0.213203 0.685814 0.282895 10.57000 -1.50000 H14C 2 -0.177475 0.483711 0.282013 10.57000 -1.50000 AFIX 0 O3A 5 0.466625 0.671318 0.170220 10.57000 0.02644 0.03476 = 0.03740 -0.00435 0.00409 -0.00416 O4A 5 0.378704 0.483547 0.061625 10.57000 0.02702 0.03976 = 0.03040 0.00094 0.00606 -0.00895 MO1A 3 0.484228 0.558310 0.115641 10.57000 0.02018 0.02292 = 0.03549 0.00406 0.00487 -0.00090 C15A 1 0.436096 0.980356 0.100429 10.57000 0.04731 0.02618 = 0.13305 0.02837 -0.01005 -0.00272 AFIX 33 H15A 2 0.347609 1.075004 0.094965 10.57000 -1.50000 H15B 2 0.506493 1.000620 0.126511 10.57000 -1.50000 H15C 2 0.525156 0.972815 0.078140 10.57000 -1.50000 AFIX 0 O1A 5 0.691062 0.665529 0.101741 10.57000 0.02360 0.03393 = 0.04856 0.00672 0.00946 -0.00281 O2A 5 0.562334 0.359114 0.132410 10.57000 0.03436 0.02568 = 0.03288 0.00029 0.00974 0.00476 O5A 5 0.327693 0.816353 0.102982 10.57000 0.02902 0.02634 = 0.04376 0.00820 0.00950 -0.00087 AFIX 147 H5AA 2 0.219351 0.836367 0.111420 10.57000 -1.50000 AFIX 0 PART 0 PART 2 C7B 1 0.038719 0.481587 0.146637 10.43000 0.01964 0.01801 = 0.02317 0.00436 0.00281 -0.00087 AFIX 43 H7B 2 -0.080737 0.431748 0.139492 10.43000 -1.20000 AFIX 0 C1B 1 0.060477 0.558086 0.187204 10.43000 0.01749 0.01937 = 0.02195 0.00497 0.00311 -0.00176 C14B 1 -0.244971 0.174825 0.007695 10.43000 0.06478 0.03733 = 0.03133 -0.00893 -0.01212 0.00385 AFIX 137 H14E 2 -0.229173 0.050542 0.005869 10.43000 -1.50000 H14F 2 -0.279397 0.220792 -0.019585 10.43000 -1.50000 H14D 2 -0.345535 0.201165 0.026642 10.43000 -1.50000 AFIX 0 C6B 1 -0.098699 0.556236 0.212995 10.43000 0.02675 0.03136 = 0.02533 0.00151 0.00529 -0.00043 AFIX 43 H6B 2 -0.213432 0.503951 0.203360 10.43000 -1.20000 AFIX 0 C8B 1 0.131544 0.400952 0.078359 10.43000 0.02473 0.01616 = 0.02559 0.00659 0.00592 0.00550 C13B 1 0.290930 0.421701 0.052750 10.43000 0.02509 0.02423 = 0.02941 0.00722 0.00882 0.00307 C9B 1 -0.035358 0.321762 0.064139 10.43000 0.02833 0.02438 = 0.02055 0.00071 0.00177 0.00641 AFIX 43 H9B 2 -0.137554 0.311090 0.082092 10.43000 -1.20000 AFIX 0 C2B 1 0.233530 0.639020 0.201827 10.43000 0.02601 0.01919 = 0.03407 0.00285 0.00028 -0.00281 C3B 1 0.237656 0.712916 0.242402 10.43000 0.03004 0.03288 = 0.03423 -0.01025 0.00026 -0.01076 AFIX 43 H3B 2 0.349208 0.768408 0.252773 10.43000 -1.20000 AFIX 0 C11B 1 0.112334 0.277820 -0.002144 10.43000 0.05037 0.03705 = 0.02073 0.00072 0.00175 0.00169 AFIX 43 H11B 2 0.106834 0.235750 -0.029517 10.43000 -1.20000 AFIX 0 C10B 1 -0.056466 0.257023 0.023762 10.43000 0.05375 0.02617 = 0.02301 0.00347 -0.00412 0.00399 C4B 1 0.078821 0.703500 0.266570 10.43000 0.04643 0.03255 = 0.03385 0.00096 0.00526 0.00053 AFIX 43 H4B 2 0.085813 0.748799 0.293640 10.43000 -1.20000 AFIX 0 C12B 1 0.276563 0.356935 0.012790 10.43000 0.04476 0.03060 = 0.02860 0.00131 0.00582 0.00642 AFIX 43 H12B 2 0.381340 0.367318 -0.004473 10.43000 -1.20000 AFIX 0 C5B 1 -0.088971 0.629349 0.251857 10.43000 0.04424 0.03649 = 0.02982 -0.00063 0.00896 0.00271 AFIX 43 H5B 2 -0.197015 0.628611 0.268349 10.43000 -1.20000 AFIX 0 MO1B 3 0.484822 0.563040 0.126753 10.43000 0.02153 0.03449 = 0.04797 0.01615 0.00086 -0.00230 N1B 4 0.169518 0.474910 0.118788 10.43000 0.01485 0.02094 = 0.02733 0.00548 0.00369 -0.00030 O4B 5 0.386871 0.651124 0.179034 10.43000 0.02468 0.04395 = 0.04713 -0.00031 0.00693 -0.01351 O3B 5 0.450516 0.501697 0.067948 10.43000 0.02371 0.03954 = 0.03417 0.00602 0.00783 -0.00145 O1B 5 0.688869 0.685782 0.121556 10.43000 0.02886 0.04203 = 0.05959 0.01929 0.00236 -0.00405 O5B 5 0.334965 0.809035 0.090770 10.43000 0.02789 0.03016 = 0.03162 0.00634 0.01095 0.00338 AFIX 147 H5BA 2 0.222916 0.819966 0.097908 10.43000 -1.50000 AFIX 0 O2B 5 0.564002 0.368722 0.145832 10.43000 0.02383 0.03811 = 0.03018 0.01300 -0.00189 -0.00321 C15B 1 0.410748 0.967266 0.083707 10.43000 0.02994 0.04199 = 0.08122 0.02281 0.00178 -0.00721 AFIX 33 H15D 2 0.316953 1.038048 0.068621 10.43000 -1.50000 H15E 2 0.445555 1.021958 0.110012 10.43000 -1.50000 H15F 2 0.523925 0.954935 0.067439 10.43000 -1.50000 AFIX 0 PART 0 O1M 5 -0.015599 0.910094 0.118260 11.00000 0.03724 0.03455 = 0.06266 0.00554 0.00642 0.00075 C1M 1 -0.028850 1.005427 0.155702 11.00000 0.14180 0.04474 = 0.06528 -0.00488 -0.00148 0.03091 AFIX 137 H1MB 2 0.082733 1.079235 0.159458 11.00000 -1.50000 H1MA 2 -0.034642 0.926144 0.178935 11.00000 -1.50000 H1MC 2 -0.143689 1.076010 0.154285 11.00000 -1.50000 AFIX 0 H1M 2 -0.091055 0.856386 0.117490 11.00000 -1.20000 HKLF 4 REM exp_2879-rucno3 in P2(1)/n REM R1 = 0.0321 for 2890 Fo > 4sig(Fo) and 0.0486 for all 3635 data REM 423 parameters refined using 450 restraints END WGHT 0.0302 0.3110 REM Instructions for potential hydrogen bonds EQIV $1 x-1, y, z HTAB C7A O2A_$1 HTAB O5A O1M HTAB C7B O2B_$1 EQIV $2 -x+1, -y+1, -z HTAB C12B O3B_$2 HTAB O5B O1M HTAB O1M O1A_$1 HTAB O1M O1B_$1 REM Highest difference peak 0.264, deepest hole -0.337, 1-sigma level 0.057 Q1 1 -0.1208 0.9567 0.1656 11.00000 0.05 0.26 Q2 1 0.6995 0.5677 0.1229 11.00000 0.05 0.25 Q3 1 0.6018 0.4047 0.1673 11.00000 0.05 0.23 Q4 1 0.2722 0.5554 0.1230 11.00000 0.05 0.23 Q5 1 0.7284 0.7019 0.1435 11.00000 0.05 0.22 Q6 1 0.6539 0.5724 0.0993 11.00000 0.05 0.22 Q7 1 0.6032 0.3252 0.1381 11.00000 0.05 0.21 Q8 1 -0.0339 0.9138 0.1003 11.00000 0.05 0.21 Q9 1 -0.0240 0.9514 0.1052 11.00000 0.05 0.20 Q10 1 -0.0690 1.1473 0.1586 11.00000 0.05 0.20 Q11 1 0.3474 0.5580 0.0840 11.00000 0.05 0.20 Q12 1 0.1098 0.9136 0.1890 11.00000 0.05 0.20 Q13 1 0.5886 0.4391 0.1347 11.00000 0.05 0.20 Q14 1 0.0784 0.8002 0.1294 11.00000 0.05 0.20 Q15 1 0.4658 0.4431 0.1511 11.00000 0.05 0.20 Q16 1 0.5606 1.0032 0.0854 11.00000 0.05 0.19 Q17 1 -0.2405 0.3158 -0.0377 11.00000 0.05 0.19 Q18 1 0.4912 0.9190 0.0492 11.00000 0.05 0.19 Q19 1 0.4994 0.6308 0.1856 11.00000 0.05 0.19 Q20 1 -0.2926 0.5365 0.2547 11.00000 0.05 0.19 Q21 1 0.4778 0.4049 0.1360 11.00000 0.05 0.19 Q22 1 -0.1375 0.8412 0.1109 11.00000 0.05 0.19 Q23 1 0.5215 0.4424 0.0897 11.00000 0.05 0.19 Q24 1 0.4069 0.7533 0.1064 11.00000 0.05 0.19 Q25 1 0.5592 0.6780 0.0943 11.00000 0.05 0.18 Q26 1 0.5388 0.4156 0.0982 11.00000 0.05 0.18 Q27 1 0.0808 0.9531 0.0803 11.00000 0.05 0.18 Q28 1 0.4619 0.5959 0.0678 11.00000 0.05 0.18 Q29 1 0.1488 0.8746 0.1053 11.00000 0.05 0.18 Q30 1 0.4535 0.8339 0.2455 11.00000 0.05 0.17 Q31 1 -0.3113 0.2945 -0.0082 11.00000 0.05 0.17 Q32 1 -0.0225 0.1808 0.0025 11.00000 0.05 0.17 Q33 1 -0.1465 0.3283 0.0534 11.00000 0.05 0.17 Q34 1 0.5000 0.5000 0.0000 10.50000 0.05 0.17 Q35 1 0.0960 0.5157 0.2448 11.00000 0.05 0.17 Q36 1 0.3396 0.8584 0.1256 11.00000 0.05 0.17 Q37 1 0.2583 0.4151 0.0752 11.00000 0.05 0.17 Q38 1 -0.2457 1.0416 0.1800 11.00000 0.05 0.17 Q39 1 0.3855 0.6267 0.1607 11.00000 0.05 0.16 Q40 1 0.0699 0.3633 0.1849 11.00000 0.05 0.16 Q41 1 0.5031 0.6468 0.1562 11.00000 0.05 0.16 Q42 1 0.6657 0.6977 0.0829 11.00000 0.05 0.16 Q43 1 0.0525 0.9081 0.2897 11.00000 0.05 0.16 Q44 1 0.3760 1.0680 0.0690 11.00000 0.05 0.16 Q45 1 0.4620 0.3722 0.1154 11.00000 0.05 0.16 Q46 1 0.3516 0.4318 0.1396 11.00000 0.05 0.16 Q47 1 0.0020 0.2160 0.1163 11.00000 0.05 0.16 Q48 1 -0.1490 0.3730 0.1435 11.00000 0.05 0.16 Q49 1 0.2791 0.7493 0.0982 11.00000 0.05 0.16 Q50 1 0.3530 0.4215 -0.0128 11.00000 0.05 0.16 Q51 1 0.3313 0.6565 0.2166 11.00000 0.05 0.16 Q52 1 -0.2544 0.3873 0.1279 11.00000 0.05 0.16 Q53 1 0.1394 0.2173 -0.0510 11.00000 0.05 0.15 Q54 1 0.1631 0.6043 0.1265 11.00000 0.05 0.15 Q55 1 -0.2593 0.0168 0.0259 11.00000 0.05 0.15 Q56 1 -0.1993 0.7862 0.1883 11.00000 0.05 0.15 Q57 1 0.4728 0.3015 0.1230 11.00000 0.05 0.15 Q58 1 0.0272 0.0427 0.0455 11.00000 0.05 0.15 Q59 1 0.0768 1.1211 0.1505 11.00000 0.05 0.15 Q60 1 -0.3025 0.7742 0.2346 11.00000 0.05 0.15 Q61 1 0.4359 0.5228 -0.0291 11.00000 0.05 0.15 Q62 1 -0.2285 0.5475 0.1825 11.00000 0.05 0.15 Q63 1 0.4554 0.4504 0.0514 11.00000 0.05 0.15 Q64 1 0.6017 0.7046 0.1259 11.00000 0.05 0.15 Q65 1 -0.0907 0.9025 0.1293 11.00000 0.05 0.15 Q66 1 -0.1688 0.4836 0.1348 11.00000 0.05 0.15 Q67 1 0.0952 0.1983 -0.0139 11.00000 0.05 0.15 Q68 1 0.3123 1.0608 0.1764 11.00000 0.05 0.15 Q69 1 0.6465 0.7162 0.1116 11.00000 0.05 0.15 Q70 1 0.2010 1.1624 0.1536 11.00000 0.05 0.15 Q71 1 -0.3522 0.4233 0.2491 11.00000 0.05 0.14 Q72 1 0.0151 0.6181 0.1817 11.00000 0.05 0.14 Q73 1 0.0755 0.9237 0.2275 11.00000 0.05 0.14 Q74 1 0.0482 0.9869 0.1564 11.00000 0.05 0.14 Q75 1 0.8027 0.6430 0.1052 11.00000 0.05 0.14 Q76 1 0.3511 0.2312 0.0309 11.00000 0.05 0.14 Q77 1 0.1716 1.0338 0.0982 11.00000 0.05 0.14 Q78 1 0.3404 0.7347 0.1227 11.00000 0.05 0.14 Q79 1 0.0588 0.5241 0.1703 11.00000 0.05 0.14 Q80 1 0.3550 0.4396 0.0602 11.00000 0.05 0.14 Q81 1 -0.1429 -0.0603 0.0178 11.00000 0.05 0.14 Q82 1 -0.2683 0.0546 -0.0235 11.00000 0.05 0.14 Q83 1 0.4820 0.2809 0.0054 11.00000 0.05 0.14 Q84 1 0.2449 1.0109 0.1534 11.00000 0.05 0.14 Q85 1 0.1637 0.4376 0.0968 11.00000 0.05 0.14 Q86 1 0.0668 0.9311 0.1270 11.00000 0.05 0.14 Q87 1 0.2457 0.9912 0.0833 11.00000 0.05 0.14 Q88 1 0.1793 0.7235 0.3099 11.00000 0.05 0.14 Q89 1 0.1040 0.4751 0.0735 11.00000 0.05 0.14 Q90 1 -0.0245 0.3009 0.0399 11.00000 0.05 0.14 Q91 1 0.3406 0.3768 0.1627 11.00000 0.05 0.13 Q92 1 -0.0623 1.0786 0.0894 11.00000 0.05 0.13 Q93 1 -0.3346 0.0735 0.0086 11.00000 0.05 0.13 Q94 1 0.2421 0.7592 0.2136 11.00000 0.05 0.13 Q95 1 0.2375 0.4924 0.0534 11.00000 0.05 0.13 Q96 1 0.2659 0.6729 0.2480 11.00000 0.05 0.13 Q97 1 -0.0114 0.5659 0.0529 11.00000 0.05 0.13 Q98 1 0.4520 0.2185 0.1501 11.00000 0.05 0.13 Q99 1 0.5212 0.9697 0.1576 11.00000 0.05 0.13 Q100 1 -0.1541 0.1781 0.0008 11.00000 0.05 0.13 ; _shelx_res_checksum 75795 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C3A C 0.2197(13) 0.3364(13) 0.0049(2) 0.0300(18) Uani 0.57 1 d . U P A 1 H3A H 0.3255 0.3532 -0.0118 0.036 Uiso 0.57 1 calc R U P A 1 C8A C 0.1484(8) 0.5682(6) 0.17655(16) 0.0236(10) Uani 0.57 1 d . U P A 1 C9A C -0.0154(10) 0.5496(7) 0.19893(18) 0.0237(12) Uani 0.57 1 d . U P A 1 H9A H -0.1229 0.4933 0.1868 0.028 Uiso 0.57 1 calc R U P A 1 C4A C 0.0576(12) 0.2528(13) -0.0107(3) 0.0343(17) Uani 0.57 1 d . U P A 1 H4A H 0.0552 0.2161 -0.0385 0.041 Uiso 0.57 1 calc R U P A 1 C7A C 0.0465(7) 0.4303(5) 0.11311(13) 0.0262(8) Uani 0.57 1 d . U P A 1 H7A H -0.0698 0.4116 0.1261 0.031 Uiso 0.57 1 calc R U P A 1 C12A C 0.3076(9) 0.7202(10) 0.2340(2) 0.0306(14) Uani 0.57 1 d . U P A 1 H12A H 0.4155 0.7769 0.2458 0.037 Uiso 0.57 1 calc R U P A 1 C5A C -0.0987(12) 0.2209(11) 0.0120(2) 0.0383(17) Uani 0.57 1 d . U P A 1 H5A H -0.2050 0.1610 0.0004 0.046 Uiso 0.57 1 calc R U P A 1 C2A C 0.2240(9) 0.3970(10) 0.0468(2) 0.0251(15) Uani 0.57 1 d . U P A 1 C11A C 0.1444(10) 0.7023(10) 0.2563(2) 0.0326(17) Uani 0.57 1 d . U P A 1 H11A H 0.1421 0.7489 0.2832 0.039 Uiso 0.57 1 calc R U P A 1 C13A C 0.3121(9) 0.6537(8) 0.19364(19) 0.0263(14) Uani 0.57 1 d . U P A 1 C1A C 0.0603(10) 0.3673(8) 0.07126(18) 0.0246(14) Uani 0.57 1 d . U P A 1 C6A C -0.0967(9) 0.2793(8) 0.0528(2) 0.0327(14) Uani 0.57 1 d . U P A 1 H6A H -0.2046 0.2591 0.0686 0.039 Uiso 0.57 1 calc R U P A 1 C10A C -0.0224(9) 0.6141(8) 0.2395(2) 0.0338(14) Uani 0.57 1 d . U P A 1 N1A N 0.1788(9) 0.5097(7) 0.13416(16) 0.0256(12) Uani 0.57 1 d . U P A 1 C14A C -0.1958(8) 0.5865(7) 0.26508(16) 0.0495(13) Uani 0.57 1 d . U P A 1 H14A H -0.3083 0.5720 0.2468 0.074 Uiso 0.57 1 calc R U P A 1 H14B H -0.2132 0.6858 0.2829 0.074 Uiso 0.57 1 calc R U P A 1 H14C H -0.1775 0.4837 0.2820 0.074 Uiso 0.57 1 calc R U P A 1 O3A O 0.4666(5) 0.6713(5) 0.17022(13) 0.0328(9) Uani 0.57 1 d . U P A 1 O4A O 0.3787(7) 0.4835(8) 0.06162(16) 0.0323(12) Uani 0.57 1 d . U P A 1 Mo1A Mo 0.4842(4) 0.5583(4) 0.11564(6) 0.0261(3) Uani 0.57 1 d . U P A 1 C15A C 0.436(2) 0.9804(15) 0.1004(4) 0.069(4) Uani 0.57 1 d . U P A 1 H15A H 0.3476 1.0750 0.0950 0.104 Uiso 0.57 1 calc R U P A 1 H15B H 0.5065 1.0006 0.1265 0.104 Uiso 0.57 1 calc R U P A 1 H15C H 0.5252 0.9728 0.0781 0.104 Uiso 0.57 1 calc R U P A 1 O1A O 0.6911(8) 0.6655(8) 0.10174(13) 0.0352(11) Uani 0.57 1 d . U P A 1 O2A O 0.5623(18) 0.3591(13) 0.1324(2) 0.0308(16) Uani 0.57 1 d . U P A 1 O5A O 0.3277(19) 0.8164(15) 0.1030(3) 0.0328(17) Uani 0.57 1 d . U P A 1 H5AA H 0.2194 0.8364 0.1114 0.049 Uiso 0.57 1 calc R U P A 1 C7B C 0.0387(7) 0.4816(6) 0.14664(16) 0.0202(10) Uani 0.43 1 d . U P B 2 H7B H -0.0807 0.4317 0.1395 0.024 Uiso 0.43 1 calc R U P B 2 C1B C 0.0605(13) 0.5581(9) 0.1872(2) 0.0195(15) Uani 0.43 1 d . U P B 2 C14B C -0.2450(10) 0.1748(8) 0.00769(19) 0.0448(15) Uani 0.43 1 d . U P B 2 H14E H -0.2292 0.0505 0.0059 0.067 Uiso 0.43 1 calc R U P B 2 H14F H -0.2794 0.2208 -0.0196 0.067 Uiso 0.43 1 calc R U P B 2 H14D H -0.3455 0.2012 0.0266 0.067 Uiso 0.43 1 calc R U P B 2 C6B C -0.0987(10) 0.5562(9) 0.2130(2) 0.0277(14) Uani 0.43 1 d . U P B 2 H6B H -0.2134 0.5040 0.2034 0.033 Uiso 0.43 1 calc R U P B 2 C8B C 0.1315(11) 0.4010(11) 0.0784(3) 0.0220(16) Uani 0.43 1 d . U P B 2 C13B C 0.2909(14) 0.4217(14) 0.0527(3) 0.026(2) Uani 0.43 1 d . U P B 2 C9B C -0.0354(13) 0.3218(10) 0.0641(2) 0.0244(17) Uani 0.43 1 d . U P B 2 H9B H -0.1376 0.3111 0.0821 0.029 Uiso 0.43 1 calc R U P B 2 C2B C 0.2335(11) 0.6390(10) 0.2018(2) 0.0264(16) Uani 0.43 1 d . U P B 2 C3B C 0.2377(13) 0.7129(13) 0.2424(3) 0.032(2) Uani 0.43 1 d . U P B 2 H3B H 0.3492 0.7684 0.2528 0.039 Uiso 0.43 1 calc R U P B 2 C11B C 0.1123(17) 0.2778(18) -0.0021(3) 0.036(3) Uani 0.43 1 d . U P B 2 H11B H 0.1068 0.2357 -0.0295 0.043 Uiso 0.43 1 calc R U P B 2 C10B C -0.0565(16) 0.2570(14) 0.0238(3) 0.034(2) Uani 0.43 1 d . U P B 2 C4B C 0.0788(14) 0.7035(15) 0.2666(3) 0.038(2) Uani 0.43 1 d . U P B 2 H4B H 0.0858 0.7488 0.2936 0.045 Uiso 0.43 1 calc R U P B 2 C12B C 0.2766(17) 0.3569(19) 0.0128(4) 0.035(2) Uani 0.43 1 d . U P B 2 H12B H 0.3813 0.3673 -0.0045 0.041 Uiso 0.43 1 calc R U P B 2 C5B C -0.0890(14) 0.6293(11) 0.2519(3) 0.0367(18) Uani 0.43 1 d . U P B 2 H5B H -0.1970 0.6286 0.2683 0.044 Uiso 0.43 1 calc R U P B 2 Mo1B Mo 0.4848(6) 0.5630(6) 0.12675(8) 0.0347(6) Uani 0.43 1 d . U P B 2 N1B N 0.1695(11) 0.4749(9) 0.1188(2) 0.0210(13) Uani 0.43 1 d . U P B 2 O4B O 0.3869(8) 0.6511(8) 0.1790(2) 0.0384(17) Uani 0.43 1 d . U P B 2 O3B O 0.4505(8) 0.5017(11) 0.0679(2) 0.0323(15) Uani 0.43 1 d . U P B 2 O1B O 0.6889(11) 0.6858(11) 0.12156(18) 0.0435(17) Uani 0.43 1 d . U P B 2 O5B O 0.335(3) 0.809(2) 0.0908(3) 0.030(2) Uani 0.43 1 d . U P B 2 H5BA H 0.2229 0.8200 0.0979 0.044 Uiso 0.43 1 calc R U P B 2 O2B O 0.564(2) 0.3687(18) 0.1458(3) 0.031(2) Uani 0.43 1 d . U P B 2 C15B C 0.411(2) 0.967(2) 0.0837(5) 0.051(3) Uani 0.43 1 d . U P B 2 H15D H 0.3170 1.0380 0.0686 0.077 Uiso 0.43 1 calc R U P B 2 H15E H 0.4456 1.0220 0.1100 0.077 Uiso 0.43 1 calc R U P B 2 H15F H 0.5239 0.9549 0.0674 0.077 Uiso 0.43 1 calc R U P B 2 O1M O -0.0156(3) 0.9101(2) 0.11826(7) 0.0447(5) Uani 1 1 d . . . . . C1M C -0.0288(7) 1.0054(4) 0.15570(11) 0.0841(13) Uani 1 1 d . . . . . H1MB H 0.0827 1.0792 0.1595 0.126 Uiso 1 1 calc R U . . . H1MA H -0.0346 0.9261 0.1789 0.126 Uiso 1 1 calc R U . . . H1MC H -0.1437 1.0760 0.1543 0.126 Uiso 1 1 calc R U . . . H1M H -0.091(6) 0.856(6) 0.1175(13) 0.101 Uiso 1 1 d . 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 C3A 0.037(5) 0.035(4) 0.018(3) -0.003(3) 0.005(3) 0.004(3) C8A 0.023(2) 0.020(2) 0.029(2) 0.0049(18) 0.0010(19) 0.002(2) C9A 0.022(3) 0.024(2) 0.026(3) 0.000(2) 0.002(2) -0.003(3) C4A 0.047(4) 0.028(3) 0.027(3) -0.003(2) -0.007(3) 0.004(3) C7A 0.026(2) 0.024(2) 0.029(2) 0.0053(16) 0.0034(17) 0.0028(17) C12A 0.031(3) 0.029(3) 0.032(3) -0.001(2) 0.002(2) -0.004(3) C5A 0.052(4) 0.032(4) 0.031(4) -0.002(3) -0.005(3) 0.003(3) C2A 0.030(3) 0.018(2) 0.027(3) 0.0021(18) 0.000(2) 0.000(2) C11A 0.034(4) 0.037(3) 0.027(4) -0.005(3) 0.003(3) -0.005(3) C13A 0.022(3) 0.026(3) 0.031(3) 0.000(2) 0.002(2) -0.002(3) C1A 0.027(4) 0.025(3) 0.023(3) 0.001(2) 0.002(3) 0.002(3) C6A 0.036(3) 0.028(3) 0.034(4) 0.003(2) -0.002(2) -0.001(2) C10A 0.032(3) 0.034(3) 0.035(3) 0.004(2) 0.011(2) 0.002(2) N1A 0.026(2) 0.022(2) 0.028(3) 0.0022(19) 0.001(2) -0.0005(16) C14A 0.054(3) 0.061(4) 0.035(3) -0.006(2) 0.014(2) -0.002(3) O3A 0.026(2) 0.0348(19) 0.037(2) -0.0043(15) 0.0041(16) -0.0042(17) O4A 0.027(3) 0.040(2) 0.030(2) 0.0009(17) 0.006(2) -0.009(2) Mo1A 0.0202(3) 0.0229(3) 0.0355(9) 0.0041(6) 0.0049(6) -0.0009(2) C15A 0.047(5) 0.026(3) 0.133(12) 0.028(5) -0.010(6) -0.003(3) O1A 0.0236(16) 0.034(2) 0.049(3) 0.007(2) 0.009(2) -0.0028(14) O2A 0.034(2) 0.0257(19) 0.033(4) 0.000(3) 0.010(3) 0.0048(16) O5A 0.029(2) 0.026(2) 0.044(5) 0.008(3) 0.009(3) -0.0009(16) C7B 0.020(2) 0.018(2) 0.023(3) 0.0044(19) 0.003(2) -0.0009(19) C1B 0.017(4) 0.019(3) 0.022(3) 0.005(3) 0.003(3) -0.002(3) C14B 0.065(4) 0.037(3) 0.031(3) -0.009(3) -0.012(3) 0.004(3) C6B 0.027(3) 0.031(3) 0.025(3) 0.002(3) 0.005(3) 0.000(3) C8B 0.025(4) 0.016(3) 0.026(3) 0.007(2) 0.006(3) 0.006(3) C13B 0.025(5) 0.024(4) 0.029(4) 0.007(3) 0.009(3) 0.003(3) C9B 0.028(5) 0.024(4) 0.021(4) 0.001(3) 0.002(3) 0.006(3) C2B 0.026(3) 0.019(3) 0.034(4) 0.003(2) 0.000(3) -0.003(3) C3B 0.030(6) 0.033(4) 0.034(5) -0.010(3) 0.000(3) -0.011(4) C11B 0.050(6) 0.037(6) 0.021(5) 0.001(4) 0.002(4) 0.002(4) C10B 0.054(4) 0.026(4) 0.023(5) 0.003(3) -0.004(3) 0.004(3) C4B 0.046(5) 0.033(4) 0.034(5) 0.001(3) 0.005(3) 0.001(4) C12B 0.045(6) 0.031(4) 0.029(5) 0.001(3) 0.006(4) 0.006(4) C5B 0.044(5) 0.036(4) 0.030(4) -0.001(3) 0.009(3) 0.003(4) Mo1B 0.0215(4) 0.0345(7) 0.0480(14) 0.0162(10) 0.0009(10) -0.0023(4) N1B 0.015(3) 0.021(3) 0.027(3) 0.005(2) 0.004(2) 0.000(2) O4B 0.025(4) 0.044(3) 0.047(3) 0.000(3) 0.007(2) -0.014(3) O3B 0.024(3) 0.040(3) 0.034(3) 0.006(2) 0.008(2) -0.001(3) O1B 0.029(2) 0.042(3) 0.060(4) 0.019(4) 0.002(3) -0.004(2) O5B 0.028(3) 0.030(3) 0.032(5) 0.006(3) 0.011(4) 0.003(2) O2B 0.024(3) 0.038(4) 0.030(5) 0.013(4) -0.002(4) -0.003(2) C15B 0.030(5) 0.042(4) 0.081(10) 0.023(5) 0.002(5) -0.007(3) O1M 0.0372(11) 0.0345(11) 0.0627(13) 0.0055(10) 0.0064(10) 0.0007(8) C1M 0.142(4) 0.0447(18) 0.065(2) -0.0049(18) -0.001(2) 0.031(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 '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 C4A C3A C2A 119.0(7) C4A C3A H3A 120.5 C2A C3A H3A 120.5 C9A C8A C13A 121.2(5) C9A C8A N1A 127.4(5) C13A C8A N1A 111.4(5) C8A C9A C10A 120.6(5) C8A C9A H9A 119.7 C10A C9A H9A 119.7 C5A C4A C3A 123.5(7) C5A C4A H4A 118.2 C3A C4A H4A 118.2 N1A C7A C1A 125.8(6) N1A C7A H7A 117.1 C1A C7A H7A 117.1 C11A C12A C13A 119.8(6) C11A C12A H12A 120.1 C13A C12A H12A 120.1 C4A C5A C6A 118.1(7) C4A C5A H5A 121.0 C6A C5A H5A 121.0 O4A C2A C3A 119.1(6) O4A C2A C1A 122.2(6) C3A C2A C1A 118.7(6) C12A C11A C10A 121.6(6) C12A C11A H11A 119.2 C10A C11A H11A 119.2 O3A C13A C12A 122.0(6) O3A C13A C8A 118.8(5) C12A C13A C8A 119.2(6) C6A C1A C2A 118.1(6) C6A C1A C7A 118.8(6) C2A C1A C7A 123.0(6) C5A C6A C1A 122.6(7) C5A C6A H6A 118.7 C1A C6A H6A 118.7 C9A C10A C11A 117.6(5) C9A C10A C14A 121.2(6) C11A C10A C14A 121.1(6) C7A N1A C8A 121.0(5) C7A N1A Mo1A 127.3(4) C8A N1A Mo1A 111.5(4) C10A C14A H14A 109.5 C10A C14A H14B 109.5 H14A C14A H14B 109.5 C10A C14A H14C 109.5 H14A C14A H14C 109.5 H14B C14A H14C 109.5 C13A O3A Mo1A 122.2(4) C2A O4A Mo1A 137.4(5) O2A Mo1A O1A 104.6(5) O2A Mo1A O4A 96.8(3) O1A Mo1A O4A 101.6(2) O2A Mo1A O3A 98.5(3) O1A Mo1A O3A 95.7(2) O4A Mo1A O3A 153.2(3) O2A Mo1A N1A 93.4(5) O1A Mo1A N1A 161.0(3) O4A Mo1A N1A 81.9(2) O3A Mo1A N1A 75.36(18) O2A Mo1A O5A 167.7(5) O1A Mo1A O5A 86.2(4) O4A Mo1A O5A 86.5(3) O3A Mo1A O5A 74.2(3) N1A Mo1A O5A 75.3(4) O5A C15A H15A 109.5 O5A C15A H15B 109.5 H15A C15A H15B 109.5 O5A C15A H15C 109.5 H15A C15A H15C 109.5 H15B C15A H15C 109.5 C15A O5A Mo1A 120.8(10) C15A O5A H5AA 109.5 Mo1A O5A H5AA 122.5 N1B C7B C1B 126.1(7) N1B C7B H7B 117.0 C1B C7B H7B 117.0 C6B C1B C2B 119.1(7) C6B C1B C7B 118.2(7) C2B C1B C7B 122.7(8) C10B C14B H14E 109.5 C10B C14B H14F 109.5 H14E C14B H14F 109.5 C10B C14B H14D 109.5 H14E C14B H14D 109.5 H14F C14B H14D 109.5 C5B C6B C1B 121.3(8) C5B C6B H6B 119.3 C1B C6B H6B 119.3 C9B C8B C13B 121.9(8) C9B C8B N1B 127.0(7) C13B C8B N1B 111.1(7) O3B C13B C12B 122.2(9) O3B C13B C8B 119.7(8) C12B C13B C8B 118.0(10) C8B C9B C10B 121.7(8) C8B C9B H9B 119.1 C10B C9B H9B 119.1 O4B C2B C1B 122.8(8) O4B C2B C3B 119.5(7) C1B C2B C3B 117.8(7) C4B C3B C2B 120.5(8) C4B C3B H3B 119.8 C2B C3B H3B 119.8 C12B C11B C10B 121.6(10) C12B C11B H11B 119.2 C10B C11B H11B 119.2 C9B C10B C11B 115.4(8) C9B C10B C14B 121.4(10) C11B C10B C14B 123.2(9) C5B C4B C3B 121.4(9) C5B C4B H4B 119.3 C3B C4B H4B 119.3 C11B C12B C13B 121.2(11) C11B C12B H12B 119.4 C13B C12B H12B 119.4 C4B C5B C6B 119.9(9) C4B C5B H5B 120.0 C6B C5B H5B 120.0 O2B Mo1B O1B 105.2(6) O2B Mo1B O3B 99.2(4) O1B Mo1B O3B 96.3(3) O2B Mo1B O4B 96.6(4) O1B Mo1B O4B 102.0(3) O3B Mo1B O4B 151.6(3) O2B Mo1B N1B 94.3(6) O1B Mo1B N1B 159.8(4) O3B Mo1B N1B 75.0(3) O4B Mo1B N1B 80.5(3) O2B Mo1B O5B 169.5(6) O1B Mo1B O5B 82.3(5) O3B Mo1B O5B 72.3(4) O4B Mo1B O5B 88.8(4) N1B Mo1B O5B 77.8(5) C7B N1B C8B 121.9(7) C7B N1B Mo1B 126.9(5) C8B N1B Mo1B 111.1(5) C2B O4B Mo1B 140.0(6) C13B O3B Mo1B 122.0(6) C15B O5B Mo1B 128.3(13) C15B O5B H5BA 109.5 Mo1B O5B H5BA 109.9 O5B C15B H15D 109.5 O5B C15B H15E 109.5 H15D C15B H15E 109.5 O5B C15B H15F 109.5 H15D C15B H15F 109.5 H15E C15B H15F 109.5 C1M O1M H1M 106(4) O1M C1M H1MB 109.5 O1M C1M H1MA 109.5 H1MB C1M H1MA 109.5 O1M C1M H1MC 109.5 H1MB C1M H1MC 109.5 H1MA C1M H1MC 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C3A C4A 1.367(8) C3A C2A 1.414(9) C3A H3A 0.9300 C8A C9A 1.370(7) C8A C13A 1.399(7) C8A N1A 1.447(7) C9A C10A 1.387(8) C9A H9A 0.9300 C4A C5A 1.346(11) C4A H4A 0.9300 C7A N1A 1.268(7) C7A C1A 1.426(7) C7A H7A 0.9300 C12A C11A 1.365(7) C12A C13A 1.385(9) C12A H12A 0.9300 C5A C6A 1.376(8) C5A H5A 0.9300 C2A O4A 1.330(6) C2A C1A 1.417(9) C11A C10A 1.423(9) C11A H11A 0.9300 C13A O3A 1.334(7) C1A C6A 1.389(7) C6A H6A 0.9300 C10A C14A 1.491(6) N1A Mo1A 2.245(7) C14A H14A 0.9600 C14A H14B 0.9600 C14A H14C 0.9600 O3A Mo1A 1.952(4) O4A Mo1A 1.932(6) Mo1A O2A 1.698(10) Mo1A O1A 1.722(6) Mo1A O5A 2.281(12) C15A O5A 1.466(14) C15A H15A 0.9600 C15A H15B 0.9600 C15A H15C 0.9600 O5A H5AA 0.8200 C7B N1B 1.293(9) C7B C1B 1.423(9) C7B H7B 0.9300 C1B C6B 1.399(9) C1B C2B 1.410(10) C14B C10B 1.518(10) C14B H14E 0.9600 C14B H14F 0.9600 C14B H14D 0.9600 C6B C5B 1.359(10) C6B H6B 0.9300 C8B C9B 1.365(9) C8B C13B 1.406(11) C8B N1B 1.423(11) C13B O3B 1.336(10) C13B C12B 1.368(14) C9B C10B 1.382(11) C9B H9B 0.9300 C2B O4B 1.312(8) C2B C3B 1.412(11) C3B C4B 1.368(10) C3B H3B 0.9300 C11B C12B 1.357(11) C11B C10B 1.464(15) C11B H11B 0.9300 C4B C5B 1.359(13) C4B H4B 0.9300 C12B H12B 0.9300 C5B H5B 0.9300 Mo1B O2B 1.691(13) Mo1B O1B 1.708(8) Mo1B O3B 1.939(8) Mo1B O4B 1.945(7) Mo1B N1B 2.286(9) Mo1B O5B 2.418(16) O5B C15B 1.343(19) O5B H5BA 0.8200 C15B H15D 0.9600 C15B H15E 0.9600 C15B H15F 0.9600 O1M C1M 1.406(4) O1M H1M 0.66(4) C1M H1MB 0.9600 C1M H1MA 0.9600 C1M H1MC 0.9600 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C13A C8A C9A C10A -0.6(9) N1A C8A C9A C10A -179.6(5) C2A C3A C4A C5A -1.5(14) C3A C4A C5A C6A 1.6(13) C4A C3A C2A O4A -177.7(7) C4A C3A C2A C1A 0.6(11) C13A C12A C11A C10A 0.9(11) C11A C12A C13A O3A 178.5(6) C11A C12A C13A C8A -0.3(10) C9A C8A C13A O3A -178.7(5) N1A C8A C13A O3A 0.5(7) C9A C8A C13A C12A 0.1(9) N1A C8A C13A C12A 179.3(6) O4A C2A C1A C6A 178.4(6) C3A C2A C1A C6A 0.2(10) O4A C2A C1A C7A 1.3(10) C3A C2A C1A C7A -176.9(6) N1A C7A C1A C6A 178.6(6) N1A C7A C1A C2A -4.3(9) C4A C5A C6A C1A -0.8(11) C2A C1A C6A C5A -0.1(10) C7A C1A C6A C5A 177.1(6) C8A C9A C10A C11A 1.2(9) C8A C9A C10A C14A -176.6(5) C12A C11A C10A C9A -1.4(10) C12A C11A C10A C14A 176.5(6) C1A C7A N1A C8A 179.9(5) C1A C7A N1A Mo1A -5.6(8) C9A C8A N1A C7A -0.3(9) C13A C8A N1A C7A -179.5(5) C9A C8A N1A Mo1A -175.6(5) C13A C8A N1A Mo1A 5.2(6) C12A C13A O3A Mo1A 173.7(5) C8A C13A O3A Mo1A -7.5(7) C3A C2A O4A Mo1A -166.6(6) C1A C2A O4A Mo1A 15.1(11) N1B C7B C1B C6B 178.8(6) N1B C7B C1B C2B 0.5(10) C2B C1B C6B C5B -0.6(12) C7B C1B C6B C5B -179.0(6) C9B C8B C13B O3B 179.3(8) N1B C8B C13B O3B 0.4(12) C9B C8B C13B C12B -1.2(14) N1B C8B C13B C12B 179.9(9) C13B C8B C9B C10B 0.2(14) N1B C8B C9B C10B 178.9(8) C6B C1B C2B O4B -177.7(7) C7B C1B C2B O4B 0.6(12) C6B C1B C2B C3B 0.7(11) C7B C1B C2B C3B 179.1(7) O4B C2B C3B C4B 179.3(9) C1B C2B C3B C4B 0.8(13) C8B C9B C10B C11B 0.6(14) C8B C9B C10B C14B -177.8(8) C12B C11B C10B C9B -0.6(16) C12B C11B C10B C14B 177.9(10) C2B C3B C4B C5B -2.5(16) C10B C11B C12B C13B -0.4(18) O3B C13B C12B C11B -179.3(10) C8B C13B C12B C11B 1.2(17) C3B C4B C5B C6B 2.7(15) C1B C6B C5B C4B -1.1(12) C1B C7B N1B C8B -177.6(7) C1B C7B N1B Mo1B 5.2(10) C9B C8B N1B C7B -3.6(14) C13B C8B N1B C7B 175.2(7) C9B C8B N1B Mo1B 174.0(7) C13B C8B N1B Mo1B -7.2(9) C1B C2B O4B Mo1B -10.2(14) C3B C2B O4B Mo1B 171.3(7) C12B C13B O3B Mo1B -170.9(8) C8B C13B O3B Mo1B 8.6(12)