#------------------------------------------------------------------------------ #$Date: 2026-06-16 01:35:41 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306571 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064448.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_7064448 loop_ _publ_author_name 'Gorbachuk, Elena' 'Mikhaylov, Maxim' 'Tagiltsev, Kirill' 'Yudin, Vasily' 'Sukhikh, Taisiya' 'Sukhov, Aleksandr' 'Faizullin, Bulat' 'Shmelev, Artemiy' 'Nikiforov, Viktor' 'Sokolov, Maxim' 'Yakhvarov, Dmitry' _publ_section_title ; A highly intensive red luminescent benzotriazolate complex of {Mo6I8} with {Ag(tBuXPhos)} ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ04454E _journal_year 2026 _chemical_formula_moiety 'C36 H24 I8 Mo6 N18, 2(C16 H36 N), 4(C6 H5 N3)' _chemical_formula_sum 'C92 H116 I8 Mo6 N32' _chemical_formula_weight 3261.00 _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 _atom_sites_solution_primary dual _audit_creation_date 2026-03-16 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-03-23 deposited with the CCDC. 2026-05-11 downloaded from the CCDC. ; _cell_angle_alpha 107.1970(10) _cell_angle_beta 91.0880(10) _cell_angle_gamma 100.8710(10) _cell_formula_units_Z 1 _cell_length_a 12.4843(2) _cell_length_b 12.7328(2) _cell_length_c 17.9457(4) _cell_measurement_reflns_used 9978 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.88 _cell_measurement_theta_min 2.38 _cell_volume 2667.71(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 7.41 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_unetI/netI 0.0288 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 50625 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.916 _diffrn_reflns_theta_min 2.131 _diffrn_source 'Incoatec IuS3.0 microfocus X-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 3.059 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6411 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0680 before and 0.0521 after correction. The Ratio of minimum to maximum transmission is 0.8598. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 2.030 _exptl_crystal_description plate _exptl_crystal_F_000 1568 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.857 _refine_diff_density_min -0.729 _refine_diff_density_rms 0.102 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 654 _refine_ls_number_reflns 12747 _refine_ls_number_restraints 99 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_gt 0.0240 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+3.5625P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0523 _refine_ls_wR_factor_ref 0.0562 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11005 _reflns_number_total 12747 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04454e2.cif _cod_data_source_block at36t _cod_original_sg_symbol_H-M P-1 _cod_database_code 7064448 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N14-N13 = N14A-N13A 1.34 with sigma of 0.01 N15-N14 = N15A-N14A 1.31 with sigma of 0.01 N15-C31 = N15A-C31A 1.38 with sigma of 0.01 N13-C29 = N13A-C29A 1.36 with sigma of 0.01 C31-C29 = C31A-C29A = C42A-C31A = C44-C29 = C42A-C40A = C46-C44 = C46A-C40A = C46-C40 = C46A-C44A = C42-C40 = C42-C31 = C44A-C29A 1.39 with sigma of 0.01 C46A-C31A = C40A-C29A 2.74 with sigma of 0.02 C29A-N14A = C31A-N14A 2.22 with sigma of 0.02 3. Restrained planarity C29A, N13A, N14A, N15A, C31A, C44A, C42A, C46A, C40A with sigma of 0.1 4. Rigid body (RIGU) restrains C40, N13, N14, C29, N15, C31, C44, C42, C46 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(C29A)=Sof(N13A)=Sof(H13A)=Sof(N14A)=Sof(N15A)=Sof(C31A)=Sof(C44A)= Sof(H44A)=Sof(C42A)=Sof(H42A)=Sof(C46A)=Sof(H46A)=Sof(C40A)=Sof(H40A)=1-FVAR(1) Sof(N13)=Sof(H13)=Sof(N14)=Sof(N15)=Sof(C29)=Sof(C31)=Sof(C40)=Sof(H40)= Sof(C42)=Sof(H42)=Sof(C44)=Sof(H44)=Sof(C46)=Sof(H46)=FVAR(1) Fixed Uiso: C29A(0.06) N13A(0.06) N14A(0.06) N15A(0.06) C31A(0.06) C44A(0.06) C42A(0.06) C46A(0.06) C40A(0.06) 6.a Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A, H21B), C22(H22A,H22B), C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B) 6.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C20(H20), C24(H24), C26(H26), C37(H37), N12(H12A), C25(H25), C36(H36), C41(H41), C45(H45), N13(H13), C40(H40), C42(H42), C44(H44), C46(H46), N13A(H13A), C44A(H44A), C42A(H42A), C46A(H46A), C40A(H40A) 6.c Idealised Me refined as rotating group: C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C), C43(H43A,H43B, H43C) ; _shelx_res_file ; at36t.res created by SHELXL-2014/7 TITL at36t_a.res in P-1 REM Old TITL AT36T in P-1 REM SHELXT solution in P-1 REM R1 0.063, Rweak 0.002, Alpha 0.080, Orientation as input REM Formula found by SHELXT: C61 Mo3 I4 CELL 0.71073 12.4843 12.7328 17.9457 107.197 91.088 100.871 ZERR 1 0.0002 0.0002 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H I Mo N UNIT 92 116 8 6 32 EQIV $1 +X,-1+Y,+Z RIGU C40 N13 N14 C29 N15 C31 C44 C42 C46 FLAT C29A N13A N14A N15A C31A C44A C42A C46A C40A DANG 2.74 0.02 C46A C31A C40A C29A DANG 2.22 0.02 C29A N14A C31A N14A DFIX 1.34 0.01 N14 N13 N14A N13A DFIX 1.31 0.01 N15 N14 N15A N14A DFIX 1.38 0.01 N15 C31 N15A C31A DFIX 1.36 0.01 N13 C29 N13A C29A DFIX 1.39 0.01 C31 C29 C31A C29A C42A C31A C44 C29 C42A C40A C46 C44 C46A = C40A C46 C40 C46A C44A C42 C40 C42 C31 C44A C29A L.S. 6 0 0 PLAN 12 TEMP -123.15 HTAB N12 N9_$1 list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -1 0 1 OMIT 0 -1 1 OMIT 1 -1 1 OMIT 1 0 1 OMIT 3 -1 2 REM REM REM WGHT 0.017700 3.562500 FVAR 0.19938 0.81246 I1 3 0.560607 1.246979 0.487608 11.00000 0.01795 0.01491 = 0.02219 0.00550 0.00133 0.00500 I2 3 0.236130 1.497097 0.544106 11.00000 0.01507 0.01920 = 0.02320 0.00654 0.00333 0.00477 I3 3 0.668915 1.702054 0.641501 11.00000 0.01827 0.01615 = 0.01991 0.00302 -0.00152 0.00213 I4 3 0.534153 1.551545 0.325222 11.00000 0.02134 0.02042 = 0.01873 0.00737 0.00246 0.00440 MO1 4 0.545491 1.402295 0.409848 11.00000 0.01478 0.01406 = 0.01672 0.00382 0.00181 0.00360 MO2 4 0.610919 1.475699 0.562975 11.00000 0.01391 0.01424 = 0.01689 0.00417 0.00063 0.00357 MO3 4 0.401713 1.376562 0.515337 11.00000 0.01360 0.01371 = 0.01747 0.00459 0.00122 0.00278 N1 5 0.592933 1.281649 0.306243 11.00000 0.02277 0.02035 = 0.02432 0.00598 0.00394 0.00564 N2 5 0.541645 1.172496 0.291825 11.00000 0.02930 0.02114 = 0.02612 0.00313 0.00294 0.00537 N3 5 0.578831 1.106591 0.231334 11.00000 0.03449 0.02218 = 0.02441 0.00163 0.00365 0.00867 N4 5 0.284853 1.233062 0.529012 11.00000 0.01509 0.01897 = 0.02510 0.00659 0.00151 0.00375 N5 5 0.184281 1.207946 0.489459 11.00000 0.01586 0.02373 = 0.03039 0.00855 0.00049 0.00134 N6 5 0.124474 1.115306 0.496775 11.00000 0.01845 0.02505 = 0.03524 0.00730 0.00368 0.00208 N7 5 0.738786 1.450338 0.638972 11.00000 0.02088 0.01997 = 0.01957 0.00363 -0.00114 0.00643 N8 5 0.742987 1.504652 0.716437 11.00000 0.02557 0.02701 = 0.02187 0.00614 -0.00142 0.00867 N9 5 0.829372 1.491598 0.753897 11.00000 0.02783 0.02672 = 0.02495 0.00683 -0.00246 0.00906 N16 5 0.940091 1.073467 0.776545 11.00000 0.02488 0.02925 = 0.02597 0.01032 0.00255 0.00490 C1 1 0.186380 1.076184 0.542361 11.00000 0.02079 0.02006 = 0.02807 0.00644 0.00732 0.00369 C2 1 1.021614 1.331015 0.640990 11.00000 0.02031 0.02961 = 0.03990 0.01552 0.00034 0.00900 AFIX 43 H2 2 1.088410 1.306694 0.644557 11.00000 -1.20000 AFIX 0 C3 1 0.161736 0.980428 0.566531 11.00000 0.02644 0.02423 = 0.03972 0.01066 0.01119 0.00056 AFIX 43 H3 2 0.091928 0.931623 0.553431 11.00000 -1.20000 AFIX 0 C4 1 0.866329 1.335188 0.558845 11.00000 0.02246 0.02086 = 0.02606 0.00536 -0.00211 0.00340 AFIX 43 H4 2 0.826892 1.314910 0.509189 11.00000 -1.20000 AFIX 0 C5 1 0.288387 1.150147 0.562892 11.00000 0.02299 0.01849 = 0.02402 0.00680 0.00691 0.00568 C6 1 0.983965 1.393341 0.707648 11.00000 0.02442 0.02756 = 0.03253 0.01205 -0.00691 0.00330 AFIX 43 H6 2 1.023173 1.412809 0.757315 11.00000 -1.20000 AFIX 0 C7 1 0.827725 1.399897 0.626354 11.00000 0.01685 0.01611 = 0.02697 0.00685 -0.00209 0.00123 C8 1 0.885127 1.426930 0.699115 11.00000 0.02092 0.01935 = 0.02679 0.01000 -0.00094 0.00340 C9 1 0.963132 1.302147 0.567014 11.00000 0.02545 0.02256 = 0.03314 0.00805 0.00647 0.00775 AFIX 43 H9 2 0.991577 1.258927 0.522032 11.00000 -1.20000 AFIX 0 C10 1 0.241756 0.959564 0.609710 11.00000 0.03663 0.02271 = 0.03896 0.01428 0.01312 0.00649 AFIX 43 H10 2 0.227829 0.894127 0.626066 11.00000 -1.20000 AFIX 0 C11 1 0.369795 1.129386 0.608448 11.00000 0.02276 0.02531 = 0.02871 0.01113 0.00200 0.00368 AFIX 43 H11 2 0.438864 1.179255 0.623335 11.00000 -1.20000 AFIX 0 C12 1 0.344941 1.033243 0.630628 11.00000 0.03349 0.03383 = 0.03124 0.01803 0.00706 0.01246 AFIX 43 H12 2 0.398671 1.016070 0.660801 11.00000 -1.20000 AFIX 0 C13 1 0.656872 1.172338 0.203629 11.00000 0.02650 0.02901 = 0.02485 0.00371 0.00216 0.00918 C14 1 0.863345 1.068590 0.707958 11.00000 0.03088 0.03018 = 0.02439 0.00873 -0.00065 0.00824 AFIX 23 H14A 2 0.882038 1.015022 0.660035 11.00000 -1.20000 H14B 2 0.876118 1.143560 0.700065 11.00000 -1.20000 AFIX 0 C15 1 0.666557 1.283860 0.250639 11.00000 0.02476 0.02626 = 0.02161 0.00549 0.00327 0.00864 C16 1 0.742109 1.033487 0.718145 11.00000 0.02817 0.02848 = 0.03124 0.01237 0.00397 0.00372 AFIX 23 H16A 2 0.730978 0.967801 0.738004 11.00000 -1.20000 H16B 2 0.717994 1.095697 0.757266 11.00000 -1.20000 AFIX 0 C17 1 1.053689 1.129234 0.762816 11.00000 0.02705 0.03343 = 0.03773 0.01439 0.00290 0.00234 AFIX 23 H17A 2 1.072854 1.086516 0.710861 11.00000 -1.20000 H17B 2 1.051360 1.205871 0.761304 11.00000 -1.20000 AFIX 0 C18 1 0.677502 1.099910 0.607601 11.00000 0.04515 0.04154 = 0.04335 0.02139 0.00271 0.01459 AFIX 137 H18A 2 0.627346 1.075841 0.560290 11.00000 -1.50000 H18B 2 0.752193 1.123624 0.594471 11.00000 -1.50000 H18C 2 0.655798 1.162883 0.646416 11.00000 -1.50000 AFIX 0 C19 1 0.673145 1.003538 0.640882 11.00000 0.02904 0.02978 = 0.03222 0.00926 -0.00072 0.00666 AFIX 23 H19A 2 0.698415 0.941803 0.602105 11.00000 -1.20000 H19B 2 0.596102 0.975360 0.648895 11.00000 -1.20000 AFIX 0 C20 1 0.741248 1.371004 0.235244 11.00000 0.02913 0.03020 = 0.03069 0.00700 0.00585 0.00515 AFIX 43 H20 2 0.749007 1.446903 0.266750 11.00000 -1.20000 AFIX 0 C21 1 0.939410 0.956302 0.781841 11.00000 0.03046 0.03186 = 0.03258 0.01729 0.00252 0.00570 AFIX 23 H21A 2 0.986662 0.963262 0.828691 11.00000 -1.20000 H21B 2 0.864009 0.922375 0.789682 11.00000 -1.20000 AFIX 0 C22 1 0.977775 0.876693 0.711270 11.00000 0.03374 0.03222 = 0.03579 0.01433 0.00689 0.00819 AFIX 23 H22A 2 1.052588 0.910252 0.701990 11.00000 -1.20000 H22B 2 0.928888 0.865801 0.664353 11.00000 -1.20000 AFIX 0 C23 1 1.017042 0.682907 0.653122 11.00000 0.05021 0.03384 = 0.05768 0.01645 0.01187 0.01204 AFIX 137 H23A 2 0.968165 0.670450 0.606598 11.00000 -1.50000 H23B 2 1.016516 0.611145 0.663030 11.00000 -1.50000 H23C 2 1.091562 0.715604 0.644487 11.00000 -1.50000 AFIX 0 C24 1 0.720577 1.143352 0.140032 11.00000 0.03652 0.03753 = 0.02801 0.00315 0.00912 0.01355 AFIX 43 H24 2 0.713690 1.067646 0.108365 11.00000 -1.20000 AFIX 0 C26 1 0.802617 1.341012 0.172283 11.00000 0.03616 0.04235 = 0.03327 0.00953 0.01010 0.00413 AFIX 43 H26 2 0.853203 1.397992 0.159895 11.00000 -1.20000 AFIX 0 C28 1 0.977921 0.763143 0.723596 11.00000 0.03187 0.03587 = 0.04017 0.01899 -0.00034 0.00624 AFIX 23 H28A 2 0.903002 0.729495 0.732608 11.00000 -1.20000 H28B 2 1.026406 0.774197 0.770744 11.00000 -1.20000 AFIX 0 C30 1 0.903219 1.140576 0.853344 11.00000 0.03140 0.03535 = 0.02322 0.00890 0.00245 0.00528 AFIX 23 H30A 2 0.828442 1.102940 0.859528 11.00000 -1.20000 H30B 2 0.951937 1.138302 0.896772 11.00000 -1.20000 AFIX 0 C32 1 0.902389 1.262554 0.861512 11.00000 0.04406 0.03283 = 0.02928 0.00958 0.00402 0.00400 AFIX 23 H32A 2 0.858068 1.266701 0.816521 11.00000 -1.20000 H32B 2 0.978002 1.303471 0.861025 11.00000 -1.20000 AFIX 0 C33 1 1.143084 1.137536 0.823353 11.00000 0.03090 0.05922 = 0.06137 0.02644 -0.00431 0.00176 AFIX 23 H33A 2 1.154635 1.061248 0.819171 11.00000 -1.20000 H33B 2 1.119743 1.170034 0.876221 11.00000 -1.20000 AFIX 0 C34 1 1.250983 1.210180 0.813296 11.00000 0.03005 0.06355 = 0.06087 0.00096 0.00113 0.00346 AFIX 23 H34A 2 1.309083 1.203447 0.848906 11.00000 -1.20000 H34B 2 1.270885 1.180398 0.759035 11.00000 -1.20000 AFIX 0 C35 1 0.855146 1.317703 0.937134 11.00000 0.05101 0.04329 = 0.03012 0.01032 0.00427 0.01690 AFIX 23 H35A 2 0.779171 1.277317 0.937135 11.00000 -1.20000 H35B 2 0.898713 1.312099 0.981964 11.00000 -1.20000 AFIX 0 C37 1 0.792821 1.228383 0.125550 11.00000 0.03703 0.05273 = 0.02789 0.00530 0.01423 0.01552 AFIX 43 H37 2 0.837517 1.211466 0.083101 11.00000 -1.20000 AFIX 0 C38 1 1.248423 1.331143 0.829217 11.00000 0.05616 0.06701 = 0.14921 0.01284 -0.01166 -0.01316 AFIX 137 H38A 2 1.196141 1.339529 0.790999 11.00000 -1.50000 H38B 2 1.321456 1.372636 0.825037 11.00000 -1.50000 H38C 2 1.225986 1.360942 0.882103 11.00000 -1.50000 AFIX 0 C43 1 0.855487 1.440140 0.946915 11.00000 0.09483 0.04515 = 0.05228 0.00558 0.00780 0.02653 AFIX 137 H43A 2 0.802177 1.445405 0.908063 11.00000 -1.50000 H43B 2 0.928613 1.477892 0.939379 11.00000 -1.50000 H43C 2 0.835890 1.476295 0.999628 11.00000 -1.50000 AFIX 0 N10 5 0.945388 0.824929 0.974306 11.00000 0.03983 0.03820 = 0.03197 0.00091 -0.00552 0.00473 N11 5 0.945988 0.720677 0.934764 11.00000 0.03631 0.04179 = 0.03265 0.00641 -0.00571 0.00831 N12 5 0.854793 0.677843 0.886045 11.00000 0.03364 0.03071 = 0.02740 0.00517 -0.00277 0.00661 AFIX 43 H12A 2 0.837820 0.608676 0.854209 11.00000 -1.20000 AFIX 0 C25 1 0.693698 0.756541 0.855291 11.00000 0.03852 0.04608 = 0.03179 0.00620 -0.00355 0.00994 AFIX 43 H25 2 0.653594 0.691931 0.816646 11.00000 -1.20000 AFIX 0 C27 1 0.792533 0.756291 0.892852 11.00000 0.03487 0.03157 = 0.01858 0.00543 0.00490 0.00861 C36 1 0.716619 0.952234 0.934745 11.00000 0.05994 0.04800 = 0.04125 0.01556 0.01791 0.02909 AFIX 43 H36 2 0.688623 1.019250 0.947963 11.00000 -1.20000 AFIX 0 C39 1 0.851746 0.850989 0.949537 11.00000 0.03637 0.03270 = 0.01955 0.00512 0.00380 0.00733 C41 1 0.658098 0.856317 0.877816 11.00000 0.04250 0.06674 = 0.04141 0.01906 0.00294 0.02611 AFIX 43 H41 2 0.591154 0.860429 0.853841 11.00000 -1.20000 AFIX 0 C45 1 0.813349 0.951320 0.971712 11.00000 0.05002 0.03491 = 0.03023 0.00628 0.01065 0.00976 AFIX 43 H45 2 0.852637 1.016011 1.010709 11.00000 -1.20000 AFIX 0 PART 1 N13 5 0.511918 1.128072 0.824174 21.00000 0.04403 0.04221 = 0.04563 -0.00298 0.00136 0.00681 AFIX 43 H13 2 0.494689 1.054243 0.809309 21.00000 -1.20000 AFIX 0 N14 5 0.526979 1.192137 0.775853 21.00000 0.05646 0.05644 = 0.08528 0.02262 0.01515 0.00840 N15 5 0.554223 1.300913 0.812006 21.00000 0.08078 0.07099 = 0.08359 0.03026 -0.01283 0.01352 C29 1 0.527419 1.194965 0.898520 21.00000 0.03689 0.05804 = 0.06210 0.01231 0.00290 0.01325 C31 1 0.556026 1.303335 0.889508 21.00000 0.03797 0.04800 = 0.06976 0.01555 -0.00685 0.00640 C40 1 0.577338 1.377609 1.028724 21.00000 0.07518 0.11252 = 0.05847 0.00481 -0.00522 0.01801 AFIX 43 H40 2 0.594619 1.439209 1.075322 21.00000 -1.20000 AFIX 0 C42 1 0.580065 1.401085 0.956388 21.00000 0.08829 0.06755 = 0.09317 0.01083 -0.01079 0.00629 AFIX 43 H42 2 0.596418 1.475211 0.952632 21.00000 -1.20000 AFIX 0 C44 1 0.523780 1.176532 0.967981 21.00000 0.07970 0.08994 = 0.07460 0.03466 -0.00006 0.01922 AFIX 43 H44 2 0.503630 1.102885 0.972232 21.00000 -1.20000 AFIX 0 C46 1 0.551700 1.273069 1.035780 21.00000 0.06904 0.10680 = 0.05335 0.00524 0.00314 0.01414 AFIX 43 H46 2 0.552228 1.263596 1.086336 21.00000 -1.20000 AFIX 0 PART 2 C29A 1 0.549040 1.217355 0.884589 -21.00000 10.06000 N13A 5 0.519054 1.104725 0.875565 -21.00000 10.06000 AFIX 43 H13A 2 0.509093 1.052556 0.829763 -21.00000 -1.20000 AFIX 0 N14A 5 0.506572 1.082417 0.943114 -21.00000 10.06000 N15A 5 0.536800 1.181485 0.995982 -21.00000 10.06000 C31A 1 0.551712 1.269425 0.963884 -21.00000 10.06000 C44A 1 0.566456 1.281973 0.834125 -21.00000 10.06000 AFIX 43 H44A 2 0.560598 1.247459 0.779086 -21.00000 -1.20000 AFIX 0 C42A 1 0.588472 1.386927 0.991188 -21.00000 10.06000 AFIX 43 H42A 2 0.598996 1.421253 1.046243 -21.00000 -1.20000 AFIX 0 C46A 1 0.592731 1.398582 0.865763 -21.00000 10.06000 AFIX 43 H46A 2 0.598657 1.441119 0.830016 -21.00000 -1.20000 AFIX 0 C40A 1 0.610785 1.457324 0.943983 -21.00000 10.06000 AFIX 43 H40A 2 0.635502 1.536408 0.963776 -21.00000 -1.20000 AFIX 0 HKLF 4 REM at36t_a.res in P-1 REM R1 = 0.0240 for 11005 Fo > 4sig(Fo) and 0.0300 for all 12747 data REM 654 parameters refined using 99 restraints END WGHT 0.0177 3.5646 REM Highest difference peak 0.857, deepest hole -0.729, 1-sigma level 0.102 Q1 1 0.5105 1.1277 0.9157 11.00000 0.05 0.86 Q2 1 0.6419 1.7066 0.6820 11.00000 0.05 0.63 Q3 1 0.5761 1.1036 0.8558 11.00000 0.05 0.63 Q4 1 0.2210 1.4841 0.4982 11.00000 0.05 0.53 Q5 1 0.5933 1.4044 0.8907 11.00000 0.05 0.52 Q6 1 0.5484 1.2562 0.9375 11.00000 0.05 0.51 Q7 1 0.4880 1.1611 0.3247 11.00000 0.05 0.49 Q8 1 0.5426 1.1998 0.8227 11.00000 0.05 0.46 Q9 1 0.6903 1.5569 0.7214 11.00000 0.05 0.46 Q10 1 0.5824 1.2620 0.5383 11.00000 0.05 0.45 Q11 1 0.6602 1.7378 0.6068 11.00000 0.05 0.45 Q12 1 0.5400 1.4981 0.8845 11.00000 0.05 0.45 ; _shelx_res_checksum 90561 _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 I1 I 0.56061(2) 1.24698(2) 0.48761(2) 0.01816(4) Uani 1 1 d . . . . . I2 I 0.23613(2) 1.49710(2) 0.54411(2) 0.01894(4) Uani 1 1 d . . . . . I3 I 0.66892(2) 1.70205(2) 0.64150(2) 0.01889(4) Uani 1 1 d . . . . . I4 I 0.53415(2) 1.55154(2) 0.32522(2) 0.01982(4) Uani 1 1 d . . . . . Mo1 Mo 0.54549(2) 1.40229(2) 0.40985(2) 0.01528(5) Uani 1 1 d . . . . . Mo2 Mo 0.61092(2) 1.47570(2) 0.56297(2) 0.01505(5) Uani 1 1 d . . . . . Mo3 Mo 0.40171(2) 1.37656(2) 0.51534(2) 0.01496(5) Uani 1 1 d . . . . . N1 N 0.5929(2) 1.2816(2) 0.30624(14) 0.0225(5) Uani 1 1 d . . . . . N2 N 0.5416(2) 1.1725(2) 0.29183(15) 0.0264(5) Uani 1 1 d . . . . . N3 N 0.5788(2) 1.1066(2) 0.23133(15) 0.0278(6) Uani 1 1 d . . . . . N4 N 0.28485(18) 1.23306(19) 0.52901(14) 0.0197(5) Uani 1 1 d . . . . . N5 N 0.18428(19) 1.2079(2) 0.48946(15) 0.0237(5) Uani 1 1 d . . . . . N6 N 0.1245(2) 1.1153(2) 0.49678(16) 0.0270(6) Uani 1 1 d . . . . . N7 N 0.73879(19) 1.45034(19) 0.63897(14) 0.0204(5) Uani 1 1 d . . . . . N8 N 0.7430(2) 1.5047(2) 0.71644(15) 0.0247(5) Uani 1 1 d . . . . . N9 N 0.8294(2) 1.4916(2) 0.75390(15) 0.0263(6) Uani 1 1 d . . . . . N16 N 0.9401(2) 1.0735(2) 0.77655(15) 0.0264(5) Uani 1 1 d . . . . . C1 C 0.1864(2) 1.0762(2) 0.54236(18) 0.0232(6) Uani 1 1 d . . . . . C2 C 1.0216(2) 1.3310(3) 0.6410(2) 0.0283(7) Uani 1 1 d . . . . . H2 H 1.0884 1.3067 0.6446 0.034 Uiso 1 1 calc R U . . . C3 C 0.1617(3) 0.9804(3) 0.5665(2) 0.0304(7) Uani 1 1 d . . . . . H3 H 0.0919 0.9316 0.5534 0.037 Uiso 1 1 calc R U . . . C4 C 0.8663(2) 1.3352(2) 0.55885(18) 0.0237(6) Uani 1 1 d . . . . . H4 H 0.8269 1.3149 0.5092 0.028 Uiso 1 1 calc R U . . . C5 C 0.2884(2) 1.1501(2) 0.56289(17) 0.0215(6) Uani 1 1 d . . . . . C6 C 0.9840(2) 1.3933(3) 0.70765(19) 0.0279(7) Uani 1 1 d . . . . . H6 H 1.0232 1.4128 0.7573 0.034 Uiso 1 1 calc R U . . . C7 C 0.8277(2) 1.3999(2) 0.62635(17) 0.0203(6) Uani 1 1 d . . . . . C8 C 0.8851(2) 1.4269(2) 0.69911(17) 0.0218(6) Uani 1 1 d . . . . . C9 C 0.9631(2) 1.3021(3) 0.56701(19) 0.0267(6) Uani 1 1 d . . . . . H9 H 0.9916 1.2589 0.5220 0.032 Uiso 1 1 calc R U . . . C10 C 0.2418(3) 0.9596(3) 0.6097(2) 0.0315(7) Uani 1 1 d . . . . . H10 H 0.2278 0.8941 0.6261 0.038 Uiso 1 1 calc R U . . . C11 C 0.3698(2) 1.1294(3) 0.60845(18) 0.0251(6) Uani 1 1 d . . . . . H11 H 0.4389 1.1793 0.6233 0.030 Uiso 1 1 calc R U . . . C12 C 0.3449(3) 1.0332(3) 0.63063(19) 0.0302(7) Uani 1 1 d . . . . . H12 H 0.3987 1.0161 0.6608 0.036 Uiso 1 1 calc R U . . . C13 C 0.6569(3) 1.1723(3) 0.20363(18) 0.0273(7) Uani 1 1 d . . . . . C14 C 0.8633(3) 1.0686(3) 0.70796(18) 0.0282(7) Uani 1 1 d . . . . . H14A H 0.8820 1.0150 0.6600 0.034 Uiso 1 1 calc R U . . . H14B H 0.8761 1.1436 0.7001 0.034 Uiso 1 1 calc R U . . . C15 C 0.6666(2) 1.2839(3) 0.25064(17) 0.0241(6) Uani 1 1 d . . . . . C16 C 0.7421(3) 1.0335(3) 0.71815(19) 0.0288(7) Uani 1 1 d . . . . . H16A H 0.7310 0.9678 0.7380 0.035 Uiso 1 1 calc R U . . . H16B H 0.7180 1.0957 0.7573 0.035 Uiso 1 1 calc R U . . . C17 C 1.0537(3) 1.1292(3) 0.7628(2) 0.0325(7) Uani 1 1 d . . . . . H17A H 1.0729 1.0865 0.7109 0.039 Uiso 1 1 calc R U . . . H17B H 1.0514 1.2059 0.7613 0.039 Uiso 1 1 calc R U . . . C18 C 0.6775(3) 1.0999(3) 0.6076(2) 0.0407(9) Uani 1 1 d . . . . . H18A H 0.6273 1.0758 0.5603 0.061 Uiso 1 1 calc R U . . . H18B H 0.7522 1.1236 0.5945 0.061 Uiso 1 1 calc R U . . . H18C H 0.6558 1.1629 0.6464 0.061 Uiso 1 1 calc R U . . . C19 C 0.6731(3) 1.0035(3) 0.64088(19) 0.0303(7) Uani 1 1 d . . . . . H19A H 0.6984 0.9418 0.6021 0.036 Uiso 1 1 calc R U . . . H19B H 0.5961 0.9754 0.6489 0.036 Uiso 1 1 calc R U . . . C20 C 0.7412(3) 1.3710(3) 0.23524(19) 0.0306(7) Uani 1 1 d . . . . . H20 H 0.7490 1.4469 0.2668 0.037 Uiso 1 1 calc R U . . . C21 C 0.9394(3) 0.9563(3) 0.78184(19) 0.0301(7) Uani 1 1 d . . . . . H21A H 0.9867 0.9633 0.8287 0.036 Uiso 1 1 calc R U . . . H21B H 0.8640 0.9224 0.7897 0.036 Uiso 1 1 calc R U . . . C22 C 0.9778(3) 0.8767(3) 0.7113(2) 0.0328(7) Uani 1 1 d . . . . . H22A H 1.0526 0.9103 0.7020 0.039 Uiso 1 1 calc R U . . . H22B H 0.9289 0.8658 0.6644 0.039 Uiso 1 1 calc R U . . . C23 C 1.0170(3) 0.6829(3) 0.6531(2) 0.0461(9) Uani 1 1 d . . . . . H23A H 0.9682 0.6705 0.6066 0.069 Uiso 1 1 calc R U . . . H23B H 1.0165 0.6111 0.6630 0.069 Uiso 1 1 calc R U . . . H23C H 1.0916 0.7156 0.6445 0.069 Uiso 1 1 calc R U . . . C24 C 0.7206(3) 1.1434(3) 0.1400(2) 0.0346(8) Uani 1 1 d . . . . . H24 H 0.7137 1.0676 0.1084 0.042 Uiso 1 1 calc R U . . . C26 C 0.8026(3) 1.3410(3) 0.1723(2) 0.0381(8) Uani 1 1 d . . . . . H26 H 0.8532 1.3980 0.1599 0.046 Uiso 1 1 calc R U . . . C28 C 0.9779(3) 0.7631(3) 0.7236(2) 0.0345(8) Uani 1 1 d . . . . . H28A H 0.9030 0.7295 0.7326 0.041 Uiso 1 1 calc R U . . . H28B H 1.0264 0.7742 0.7707 0.041 Uiso 1 1 calc R U . . . C30 C 0.9032(3) 1.1406(3) 0.85334(18) 0.0302(7) Uani 1 1 d . . . . . H30A H 0.8284 1.1029 0.8595 0.036 Uiso 1 1 calc R U . . . H30B H 0.9519 1.1383 0.8968 0.036 Uiso 1 1 calc R U . . . C32 C 0.9024(3) 1.2626(3) 0.8615(2) 0.0359(8) Uani 1 1 d . . . . . H32A H 0.8581 1.2667 0.8165 0.043 Uiso 1 1 calc R U . . . H32B H 0.9780 1.3035 0.8610 0.043 Uiso 1 1 calc R U . . . C33 C 1.1431(3) 1.1375(4) 0.8234(3) 0.0498(10) Uani 1 1 d . . . . . H33A H 1.1546 1.0612 0.8192 0.060 Uiso 1 1 calc R U . . . H33B H 1.1197 1.1700 0.8762 0.060 Uiso 1 1 calc R U . . . C34 C 1.2510(3) 1.2102(4) 0.8133(3) 0.0563(12) Uani 1 1 d . . . . . H34A H 1.3091 1.2034 0.8489 0.068 Uiso 1 1 calc R U . . . H34B H 1.2709 1.1804 0.7590 0.068 Uiso 1 1 calc R U . . . C35 C 0.8551(3) 1.3177(3) 0.9371(2) 0.0406(9) Uani 1 1 d . . . . . H35A H 0.7792 1.2773 0.9371 0.049 Uiso 1 1 calc R U . . . H35B H 0.8987 1.3121 0.9820 0.049 Uiso 1 1 calc R U . . . C37 C 0.7928(3) 1.2284(3) 0.1255(2) 0.0397(8) Uani 1 1 d . . . . . H37 H 0.8375 1.2115 0.0831 0.048 Uiso 1 1 calc R U . . . C38 C 1.2484(5) 1.3311(5) 0.8292(4) 0.099(2) Uani 1 1 d . . . . . H38A H 1.1961 1.3395 0.7910 0.149 Uiso 1 1 calc R U . . . H38B H 1.3215 1.3726 0.8250 0.149 Uiso 1 1 calc R U . . . H38C H 1.2260 1.3609 0.8821 0.149 Uiso 1 1 calc R U . . . C43 C 0.8555(4) 1.4401(4) 0.9469(3) 0.0644(13) Uani 1 1 d . . . . . H43A H 0.8022 1.4454 0.9081 0.097 Uiso 1 1 calc R U . . . H43B H 0.9286 1.4779 0.9394 0.097 Uiso 1 1 calc R U . . . H43C H 0.8359 1.4763 0.9996 0.097 Uiso 1 1 calc R U . . . N10 N 0.9454(2) 0.8249(3) 0.97431(17) 0.0394(7) Uani 1 1 d . . . . . N11 N 0.9460(2) 0.7207(3) 0.93476(17) 0.0381(7) Uani 1 1 d . . . . . N12 N 0.8548(2) 0.6778(2) 0.88604(16) 0.0315(6) Uani 1 1 d . . . . . H12A H 0.8378 0.6087 0.8542 0.038 Uiso 1 1 calc R U . . . C25 C 0.6937(3) 0.7565(3) 0.8553(2) 0.0400(8) Uani 1 1 d . . . . . H25 H 0.6536 0.6919 0.8166 0.048 Uiso 1 1 calc R U . . . C27 C 0.7925(3) 0.7563(3) 0.89285(18) 0.0285(7) Uani 1 1 d . . . . . C36 C 0.7166(3) 0.9522(3) 0.9347(2) 0.0466(10) Uani 1 1 d . . . . . H36 H 0.6886 1.0193 0.9480 0.056 Uiso 1 1 calc R U . . . C39 C 0.8517(3) 0.8510(3) 0.94954(18) 0.0301(7) Uani 1 1 d . . . . . C41 C 0.6581(3) 0.8563(4) 0.8778(2) 0.0476(10) Uani 1 1 d . . . . . H41 H 0.5912 0.8604 0.8538 0.057 Uiso 1 1 calc R U . . . C45 C 0.8133(3) 0.9513(3) 0.9717(2) 0.0389(8) Uani 1 1 d . . . . . H45 H 0.8526 1.0160 1.0107 0.047 Uiso 1 1 calc R U . . . N13 N 0.5119(3) 1.1281(3) 0.8242(2) 0.0479(10) Uani 0.812(4) 1 d D U P A 1 H13 H 0.4947 1.0542 0.8093 0.057 Uiso 0.812(4) 1 calc R U P A 1 N14 N 0.5270(4) 1.1921(4) 0.7759(3) 0.0661(13) Uani 0.812(4) 1 d D U P A 1 N15 N 0.5542(5) 1.3009(5) 0.8120(3) 0.0775(16) Uani 0.812(4) 1 d D U P A 1 C29 C 0.5274(4) 1.1950(4) 0.8985(3) 0.0532(13) Uani 0.812(4) 1 d D U P A 1 C31 C 0.5560(4) 1.3033(4) 0.8895(3) 0.0529(13) Uani 0.812(4) 1 d D U P A 1 C40 C 0.5773(6) 1.3776(7) 1.0287(4) 0.087(2) Uani 0.812(4) 1 d D U P A 1 H40 H 0.5946 1.4392 1.0753 0.104 Uiso 0.812(4) 1 calc R U P A 1 C42 C 0.5801(7) 1.4011(6) 0.9564(4) 0.088(2) Uani 0.812(4) 1 d D U P A 1 H42 H 0.5964 1.4752 0.9526 0.105 Uiso 0.812(4) 1 calc R U P A 1 C44 C 0.5238(7) 1.1765(6) 0.9680(4) 0.079(2) Uani 0.812(4) 1 d D U P A 1 H44 H 0.5036 1.1029 0.9722 0.095 Uiso 0.812(4) 1 calc R U P A 1 C46 C 0.5517(6) 1.2731(6) 1.0358(4) 0.081(2) Uani 0.812(4) 1 d D U P A 1 H46 H 0.5522 1.2636 1.0863 0.097 Uiso 0.812(4) 1 calc R U P A 1 C29A C 0.5490(14) 1.2174(14) 0.8846(11) 0.060 Uiso 0.188(4) 1 d D U P A 2 N13A N 0.5191(14) 1.1047(14) 0.8756(10) 0.060 Uiso 0.188(4) 1 d D U P A 2 H13A H 0.5091 1.0526 0.8298 0.072 Uiso 0.188(4) 1 calc R U P A 2 N14A N 0.5066(15) 1.0824(12) 0.9431(10) 0.060 Uiso 0.188(4) 1 d D U P A 2 N15A N 0.537(2) 1.1815(14) 0.9960(11) 0.060 Uiso 0.188(4) 1 d D U P A 2 C31A C 0.5517(19) 1.2694(12) 0.9639(10) 0.060 Uiso 0.188(4) 1 d D U P A 2 C44A C 0.566(3) 1.2820(16) 0.8341(13) 0.060 Uiso 0.188(4) 1 d D U P A 2 H44A H 0.5606 1.2475 0.7791 0.072 Uiso 0.188(4) 1 calc R U P A 2 C42A C 0.588(3) 1.3869(14) 0.9912(15) 0.060 Uiso 0.188(4) 1 d D U P A 2 H42A H 0.5990 1.4213 1.0462 0.072 Uiso 0.188(4) 1 calc R U P A 2 C46A C 0.5927(19) 1.3986(15) 0.8658(10) 0.060 Uiso 0.188(4) 1 d D U P A 2 H46A H 0.5987 1.4411 0.8300 0.072 Uiso 0.188(4) 1 calc R U P A 2 C40A C 0.611(2) 1.4573(16) 0.9440(11) 0.060 Uiso 0.188(4) 1 d D U P A 2 H40A H 0.6355 1.5364 0.9638 0.072 Uiso 0.188(4) 1 calc R U P A 2 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 I1 0.01795(9) 0.01491(8) 0.02219(9) 0.00550(7) 0.00133(7) 0.00500(6) I2 0.01507(9) 0.01920(9) 0.02320(9) 0.00654(7) 0.00333(7) 0.00477(6) I3 0.01827(9) 0.01615(9) 0.01991(9) 0.00302(7) -0.00152(7) 0.00213(6) I4 0.02134(9) 0.02042(9) 0.01873(9) 0.00737(7) 0.00246(7) 0.00440(7) Mo1 0.01478(11) 0.01406(11) 0.01672(11) 0.00382(9) 0.00181(9) 0.00360(8) Mo2 0.01391(11) 0.01424(11) 0.01689(11) 0.00417(9) 0.00063(9) 0.00357(8) Mo3 0.01360(11) 0.01371(11) 0.01747(11) 0.00459(9) 0.00122(9) 0.00278(8) N1 0.0228(13) 0.0204(12) 0.0243(13) 0.0060(10) 0.0039(10) 0.0056(10) N2 0.0293(14) 0.0211(13) 0.0261(14) 0.0031(11) 0.0029(11) 0.0054(10) N3 0.0345(15) 0.0222(13) 0.0244(13) 0.0016(11) 0.0036(11) 0.0087(11) N4 0.0151(12) 0.0190(12) 0.0251(13) 0.0066(10) 0.0015(9) 0.0038(9) N5 0.0159(12) 0.0237(13) 0.0304(14) 0.0085(11) 0.0005(10) 0.0013(9) N6 0.0185(13) 0.0251(13) 0.0352(15) 0.0073(11) 0.0037(11) 0.0021(10) N7 0.0209(12) 0.0200(12) 0.0196(12) 0.0036(10) -0.0011(10) 0.0064(9) N8 0.0256(14) 0.0270(13) 0.0219(13) 0.0061(11) -0.0014(10) 0.0087(10) N9 0.0278(14) 0.0267(13) 0.0249(13) 0.0068(11) -0.0025(11) 0.0091(11) N16 0.0249(14) 0.0293(14) 0.0260(14) 0.0103(11) 0.0026(11) 0.0049(10) C1 0.0208(15) 0.0201(14) 0.0281(16) 0.0064(12) 0.0073(12) 0.0037(11) C2 0.0203(15) 0.0296(16) 0.0399(19) 0.0155(14) 0.0003(13) 0.0090(12) C3 0.0264(17) 0.0242(16) 0.0397(19) 0.0107(14) 0.0112(14) 0.0006(12) C4 0.0225(15) 0.0209(14) 0.0261(15) 0.0054(12) -0.0021(12) 0.0034(11) C5 0.0230(15) 0.0185(14) 0.0240(15) 0.0068(12) 0.0069(12) 0.0057(11) C6 0.0244(16) 0.0276(16) 0.0325(17) 0.0120(14) -0.0069(13) 0.0033(12) C7 0.0169(14) 0.0161(13) 0.0270(15) 0.0068(11) -0.0021(11) 0.0012(10) C8 0.0209(15) 0.0193(14) 0.0268(15) 0.0100(12) -0.0009(12) 0.0034(11) C9 0.0255(16) 0.0226(15) 0.0331(17) 0.0080(13) 0.0065(13) 0.0077(12) C10 0.0366(19) 0.0227(16) 0.0390(19) 0.0143(14) 0.0131(15) 0.0065(13) C11 0.0228(15) 0.0253(15) 0.0287(16) 0.0111(13) 0.0020(12) 0.0037(12) C12 0.0335(18) 0.0338(18) 0.0312(17) 0.0180(14) 0.0071(14) 0.0125(14) C13 0.0265(16) 0.0290(16) 0.0248(16) 0.0037(13) 0.0022(13) 0.0092(12) C14 0.0309(17) 0.0302(17) 0.0244(16) 0.0087(13) -0.0006(13) 0.0082(13) C15 0.0248(16) 0.0263(15) 0.0216(15) 0.0055(12) 0.0033(12) 0.0086(12) C16 0.0282(17) 0.0285(16) 0.0312(17) 0.0124(14) 0.0040(13) 0.0037(13) C17 0.0271(17) 0.0334(18) 0.0377(19) 0.0144(15) 0.0029(14) 0.0023(13) C18 0.045(2) 0.042(2) 0.043(2) 0.0214(18) 0.0027(17) 0.0146(17) C19 0.0290(17) 0.0298(17) 0.0322(18) 0.0093(14) -0.0007(13) 0.0067(13) C20 0.0291(17) 0.0302(17) 0.0307(17) 0.0070(14) 0.0058(14) 0.0051(13) C21 0.0305(17) 0.0319(17) 0.0326(17) 0.0173(14) 0.0025(14) 0.0057(13) C22 0.0337(19) 0.0322(18) 0.0358(18) 0.0143(15) 0.0069(14) 0.0082(14) C23 0.050(2) 0.034(2) 0.058(3) 0.0164(18) 0.012(2) 0.0120(17) C24 0.0365(19) 0.0375(19) 0.0280(17) 0.0031(15) 0.0091(14) 0.0136(15) C26 0.036(2) 0.042(2) 0.0333(19) 0.0095(16) 0.0101(15) 0.0041(15) C28 0.0319(18) 0.0359(19) 0.040(2) 0.0190(16) -0.0003(15) 0.0062(14) C30 0.0314(18) 0.0353(18) 0.0232(16) 0.0089(14) 0.0024(13) 0.0053(14) C32 0.044(2) 0.0328(18) 0.0293(18) 0.0096(15) 0.0040(15) 0.0040(15) C33 0.031(2) 0.059(3) 0.061(3) 0.026(2) -0.0043(18) 0.0018(18) C34 0.030(2) 0.064(3) 0.061(3) 0.001(2) 0.0011(19) 0.0035(19) C35 0.051(2) 0.043(2) 0.0301(19) 0.0103(16) 0.0043(16) 0.0169(17) C37 0.037(2) 0.053(2) 0.0279(18) 0.0053(16) 0.0142(15) 0.0155(17) C38 0.056(3) 0.067(4) 0.149(6) 0.013(4) -0.012(4) -0.013(3) C43 0.095(4) 0.045(3) 0.052(3) 0.006(2) 0.008(3) 0.027(2) N10 0.0398(18) 0.0382(17) 0.0320(16) 0.0009(13) -0.0055(13) 0.0047(13) N11 0.0363(17) 0.0418(17) 0.0327(16) 0.0064(13) -0.0057(13) 0.0083(13) N12 0.0336(16) 0.0307(15) 0.0274(14) 0.0052(12) -0.0028(12) 0.0066(12) C25 0.039(2) 0.046(2) 0.0318(19) 0.0062(16) -0.0036(15) 0.0099(16) C27 0.0349(18) 0.0316(17) 0.0186(15) 0.0054(13) 0.0049(13) 0.0086(13) C36 0.060(3) 0.048(2) 0.041(2) 0.0156(19) 0.0179(19) 0.029(2) C39 0.0364(19) 0.0327(17) 0.0196(15) 0.0051(13) 0.0038(13) 0.0073(14) C41 0.042(2) 0.067(3) 0.041(2) 0.019(2) 0.0029(18) 0.026(2) C45 0.050(2) 0.0349(19) 0.0302(18) 0.0063(15) 0.0106(16) 0.0098(16) N13 0.044(2) 0.042(2) 0.046(2) -0.0030(17) 0.0014(18) 0.0068(18) N14 0.056(3) 0.056(3) 0.085(3) 0.023(2) 0.015(2) 0.008(2) N15 0.081(4) 0.071(3) 0.084(4) 0.030(3) -0.013(3) 0.014(3) C29 0.037(3) 0.058(3) 0.062(3) 0.012(2) 0.003(2) 0.013(2) C31 0.038(3) 0.048(3) 0.070(3) 0.016(2) -0.007(2) 0.006(2) C40 0.075(5) 0.113(5) 0.058(4) 0.005(4) -0.005(3) 0.018(4) C42 0.088(5) 0.068(4) 0.093(4) 0.011(3) -0.011(4) 0.006(4) C44 0.080(5) 0.090(5) 0.075(4) 0.035(3) 0.000(4) 0.019(4) C46 0.069(4) 0.107(5) 0.053(3) 0.005(3) 0.003(3) 0.014(4) 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' I I -0.4742 1.8119 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Mo1 I1 Mo3 57.878(7) . . ? Mo2 I1 Mo1 58.014(8) . . ? Mo2 I1 Mo3 57.849(7) . . ? Mo1 I2 Mo2 57.683(8) 2_686 2_686 ? Mo3 I2 Mo1 57.828(7) . 2_686 ? Mo3 I2 Mo2 57.837(7) . 2_686 ? Mo2 I3 Mo1 58.207(7) . 2_686 ? Mo2 I3 Mo3 58.271(8) . 2_686 ? Mo3 I3 Mo1 58.126(8) 2_686 2_686 ? Mo1 I4 Mo2 57.654(7) . 2_686 ? Mo1 I4 Mo3 57.625(7) . 2_686 ? Mo2 I4 Mo3 57.547(8) 2_686 2_686 ? I1 Mo1 I2 90.111(8) . 2_686 ? I1 Mo1 I4 177.143(11) . . ? I2 Mo1 I4 89.687(8) 2_686 . ? I3 Mo1 I1 90.232(8) 2_686 . ? I3 Mo1 I2 177.753(11) 2_686 2_686 ? I3 Mo1 I4 89.860(8) 2_686 . ? Mo2 Mo1 I1 60.984(8) . . ? Mo2 Mo1 I1 121.237(10) 2_686 . ? Mo2 Mo1 I2 61.206(8) . 2_686 ? Mo2 Mo1 I2 120.781(10) 2_686 2_686 ? Mo2 Mo1 I3 60.793(8) 2_686 2_686 ? Mo2 Mo1 I3 120.828(10) . 2_686 ? Mo2 Mo1 I4 61.176(8) 2_686 . ? Mo2 Mo1 I4 121.266(10) . . ? Mo2 Mo1 Mo2 90.003(9) 2_686 . ? Mo2 Mo1 Mo3 59.921(8) 2_686 2_686 ? Mo3 Mo1 I1 61.180(8) . . ? Mo3 Mo1 I1 121.006(10) 2_686 . ? Mo3 Mo1 I2 60.870(8) 2_686 2_686 ? Mo3 Mo1 I2 121.138(10) . 2_686 ? Mo3 Mo1 I3 60.897(8) . 2_686 ? Mo3 Mo1 I3 120.711(10) 2_686 2_686 ? Mo3 Mo1 I4 61.242(8) 2_686 . ? Mo3 Mo1 I4 121.230(10) . . ? Mo3 Mo1 Mo2 60.031(8) 2_686 . ? Mo3 Mo1 Mo2 60.062(8) . 2_686 ? Mo3 Mo1 Mo2 59.934(8) . . ? Mo3 Mo1 Mo3 89.952(10) . 2_686 ? N1 Mo1 I1 86.54(6) . . ? N1 Mo1 I2 90.71(6) . 2_686 ? N1 Mo1 I3 87.09(6) . 2_686 ? N1 Mo1 I4 90.61(6) . . ? N1 Mo1 Mo2 135.06(6) . 2_686 ? N1 Mo1 Mo2 134.79(6) . . ? N1 Mo1 Mo3 132.16(6) . . ? N1 Mo1 Mo3 137.89(6) . 2_686 ? I1 Mo2 I2 90.068(8) . 2_686 ? I1 Mo2 I4 90.264(8) . 2_686 ? I3 Mo2 I1 177.451(10) . . ? I3 Mo2 I2 89.581(8) . 2_686 ? I3 Mo2 I4 89.971(8) . 2_686 ? I4 Mo2 I2 177.347(10) 2_686 2_686 ? Mo1 Mo2 I1 61.002(8) . . ? Mo1 Mo2 I1 121.239(10) 2_686 . ? Mo1 Mo2 I2 120.745(10) 2_686 2_686 ? Mo1 Mo2 I2 61.109(8) . 2_686 ? Mo1 Mo2 I3 120.893(10) . . ? Mo1 Mo2 I3 61.002(8) 2_686 . ? Mo1 Mo2 I4 61.169(8) 2_686 2_686 ? Mo1 Mo2 I4 121.259(10) . 2_686 ? Mo1 Mo2 Mo1 89.995(9) 2_686 . ? Mo1 Mo2 Mo3 59.936(8) 2_686 2_686 ? Mo1 Mo2 Mo3 59.972(8) . 2_686 ? Mo3 Mo2 I1 120.966(10) 2_686 . ? Mo3 Mo2 I1 61.203(8) . . ? Mo3 Mo2 I2 121.094(10) . 2_686 ? Mo3 Mo2 I2 60.818(8) 2_686 2_686 ? Mo3 Mo2 I3 121.037(10) . . ? Mo3 Mo2 I3 60.928(8) 2_686 . ? Mo3 Mo2 I4 121.098(10) 2_686 2_686 ? Mo3 Mo2 I4 61.277(8) . 2_686 ? Mo3 Mo2 Mo1 60.039(8) . 2_686 ? Mo3 Mo2 Mo1 59.988(8) . . ? Mo3 Mo2 Mo3 89.949(9) . 2_686 ? N7 Mo2 I1 89.68(6) . . ? N7 Mo2 I2 89.88(6) . 2_686 ? N7 Mo2 I3 87.79(6) . . ? N7 Mo2 I4 87.49(6) . 2_686 ? N7 Mo2 Mo1 133.54(6) . 2_686 ? N7 Mo2 Mo1 136.46(6) . . ? N7 Mo2 Mo3 135.04(6) . 2_686 ? N7 Mo2 Mo3 134.98(6) . . ? I1 Mo3 I4 90.066(8) . 2_686 ? I2 Mo3 I1 177.205(10) . . ? I2 Mo3 I4 89.863(8) . 2_686 ? I3 Mo3 I1 90.145(8) 2_686 . ? I3 Mo3 I2 89.802(8) 2_686 . ? I3 Mo3 I4 177.445(10) 2_686 2_686 ? Mo1 Mo3 I1 60.943(8) . . ? Mo1 Mo3 I1 120.984(10) 2_686 . ? Mo1 Mo3 I2 61.300(8) 2_686 . ? Mo1 Mo3 I2 121.337(10) . . ? Mo1 Mo3 I3 60.977(8) . 2_686 ? Mo1 Mo3 I3 120.790(10) 2_686 2_686 ? Mo1 Mo3 I4 121.247(10) . 2_686 ? Mo1 Mo3 I4 61.134(8) 2_686 2_686 ? Mo1 Mo3 Mo1 90.048(10) . 2_686 ? Mo1 Mo3 Mo2 59.995(8) 2_686 2_686 ? Mo1 Mo3 Mo2 60.001(8) . 2_686 ? Mo2 Mo3 I1 60.948(8) . . ? Mo2 Mo3 I1 120.939(10) 2_686 . ? Mo2 Mo3 I2 61.345(8) 2_686 . ? Mo2 Mo3 I2 121.330(10) . . ? Mo2 Mo3 I3 60.801(8) 2_686 2_686 ? Mo2 Mo3 I3 121.053(10) . 2_686 ? Mo2 Mo3 I4 61.174(8) . 2_686 ? Mo2 Mo3 I4 121.121(10) 2_686 2_686 ? Mo2 Mo3 Mo1 60.079(9) . . ? Mo2 Mo3 Mo1 60.040(8) . 2_686 ? Mo2 Mo3 Mo2 90.051(9) . 2_686 ? N4 Mo3 I1 89.47(6) . . ? N4 Mo3 I2 87.73(6) . . ? N4 Mo3 I3 86.93(6) . 2_686 ? N4 Mo3 I4 90.53(6) . 2_686 ? N4 Mo3 Mo1 134.00(6) . . ? N4 Mo3 Mo1 135.89(6) . 2_686 ? N4 Mo3 Mo2 136.78(6) . . ? N4 Mo3 Mo2 133.16(6) . 2_686 ? N2 N1 Mo1 115.77(18) . . ? N2 N1 C15 106.8(2) . . ? C15 N1 Mo1 137.3(2) . . ? N3 N2 N1 111.3(2) . . ? N2 N3 C13 107.6(2) . . ? N5 N4 Mo3 116.77(17) . . ? N5 N4 C5 106.9(2) . . ? C5 N4 Mo3 135.94(19) . . ? N6 N5 N4 111.4(2) . . ? N5 N6 C1 107.2(2) . . ? N8 N7 Mo2 117.10(17) . . ? N8 N7 C7 107.5(2) . . ? C7 N7 Mo2 134.99(19) . . ? N9 N8 N7 110.9(2) . . ? N8 N9 C8 107.4(2) . . ? C17 N16 C14 106.9(2) . . ? C17 N16 C21 110.9(2) . . ? C17 N16 C30 110.7(2) . . ? C21 N16 C14 110.9(2) . . ? C21 N16 C30 107.2(2) . . ? C30 N16 C14 110.4(2) . . ? N6 C1 C3 130.1(3) . . ? N6 C1 C5 108.2(2) . . ? C3 C1 C5 121.7(3) . . ? C6 C2 H2 119.3 . . ? C6 C2 C9 121.5(3) . . ? C9 C2 H2 119.3 . . ? C1 C3 H3 121.3 . . ? C10 C3 C1 117.4(3) . . ? C10 C3 H3 121.3 . . ? C7 C4 H4 121.2 . . ? C9 C4 H4 121.2 . . ? C9 C4 C7 117.6(3) . . ? N4 C5 C1 106.2(3) . . ? N4 C5 C11 133.1(3) . . ? C11 C5 C1 120.7(3) . . ? C2 C6 H6 121.5 . . ? C2 C6 C8 116.9(3) . . ? C8 C6 H6 121.5 . . ? N7 C7 C4 133.0(3) . . ? N7 C7 C8 106.4(2) . . ? C8 C7 C4 120.6(3) . . ? N9 C8 C6 130.2(3) . . ? N9 C8 C7 107.9(2) . . ? C7 C8 C6 121.9(3) . . ? C2 C9 H9 119.3 . . ? C4 C9 C2 121.5(3) . . ? C4 C9 H9 119.3 . . ? C3 C10 H10 119.3 . . ? C3 C10 C12 121.4(3) . . ? C12 C10 H10 119.3 . . ? C5 C11 H11 121.5 . . ? C12 C11 C5 116.9(3) . . ? C12 C11 H11 121.5 . . ? C10 C12 H12 119.1 . . ? C11 C12 C10 121.8(3) . . ? C11 C12 H12 119.1 . . ? N3 C13 C15 108.1(3) . . ? N3 C13 C24 130.2(3) . . ? C15 C13 C24 121.7(3) . . ? N16 C14 H14A 108.6 . . ? N16 C14 H14B 108.6 . . ? N16 C14 C16 114.5(3) . . ? H14A C14 H14B 107.6 . . ? C16 C14 H14A 108.6 . . ? C16 C14 H14B 108.6 . . ? N1 C15 C13 106.2(3) . . ? N1 C15 C20 133.1(3) . . ? C13 C15 C20 120.6(3) . . ? C14 C16 H16A 109.4 . . ? C14 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? C19 C16 C14 111.1(3) . . ? C19 C16 H16A 109.4 . . ? C19 C16 H16B 109.4 . . ? N16 C17 H17A 108.5 . . ? N16 C17 H17B 108.5 . . ? H17A C17 H17B 107.5 . . ? C33 C17 N16 114.9(3) . . ? C33 C17 H17A 108.5 . . ? C33 C17 H17B 108.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? C16 C19 H19A 108.7 . . ? C16 C19 H19B 108.7 . . ? C18 C19 C16 114.2(3) . . ? C18 C19 H19A 108.7 . . ? C18 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C15 C20 H20 121.6 . . ? C26 C20 C15 116.8(3) . . ? C26 C20 H20 121.6 . . ? N16 C21 H21A 108.4 . . ? N16 C21 H21B 108.4 . . ? H21A C21 H21B 107.5 . . ? C22 C21 N16 115.4(3) . . ? C22 C21 H21A 108.4 . . ? C22 C21 H21B 108.4 . . ? C21 C22 H22A 109.4 . . ? C21 C22 H22B 109.4 . . ? C21 C22 C28 111.2(3) . . ? H22A C22 H22B 108.0 . . ? C28 C22 H22A 109.4 . . ? C28 C22 H22B 109.4 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C28 C23 H23A 109.5 . . ? C28 C23 H23B 109.5 . . ? C28 C23 H23C 109.5 . . ? C13 C24 H24 121.4 . . ? C37 C24 C13 117.2(3) . . ? C37 C24 H24 121.4 . . ? C20 C26 H26 118.9 . . ? C20 C26 C37 122.2(3) . . ? C37 C26 H26 118.9 . . ? C22 C28 C23 111.6(3) . . ? C22 C28 H28A 109.3 . . ? C22 C28 H28B 109.3 . . ? C23 C28 H28A 109.3 . . ? C23 C28 H28B 109.3 . . ? H28A C28 H28B 108.0 . . ? N16 C30 H30A 108.4 . . ? N16 C30 H30B 108.4 . . ? H30A C30 H30B 107.4 . . ? C32 C30 N16 115.7(3) . . ? C32 C30 H30A 108.4 . . ? C32 C30 H30B 108.4 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 C35 110.8(3) . . ? H32A C32 H32B 108.1 . . ? C35 C32 H32A 109.5 . . ? C35 C32 H32B 109.5 . . ? C17 C33 H33A 109.2 . . ? C17 C33 H33B 109.2 . . ? C17 C33 C34 112.1(3) . . ? H33A C33 H33B 107.9 . . ? C34 C33 H33A 109.2 . . ? C34 C33 H33B 109.2 . . ? C33 C34 H34A 108.7 . . ? C33 C34 H34B 108.7 . . ? H34A C34 H34B 107.6 . . ? C38 C34 C33 114.4(4) . . ? C38 C34 H34A 108.7 . . ? C38 C34 H34B 108.7 . . ? C32 C35 H35A 109.3 . . ? C32 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? C43 C35 C32 111.5(3) . . ? C43 C35 H35A 109.3 . . ? C43 C35 H35B 109.3 . . ? C24 C37 C26 121.4(3) . . ? C24 C37 H37 119.3 . . ? C26 C37 H37 119.3 . . ? C34 C38 H38A 109.5 . . ? C34 C38 H38B 109.5 . . ? C34 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C35 C43 H43A 109.5 . . ? C35 C43 H43B 109.5 . . ? C35 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N11 N10 C39 107.7(3) . . ? N10 N11 N12 109.2(3) . . ? N11 N12 H12A 124.8 . . ? N11 N12 C27 110.4(3) . . ? C27 N12 H12A 124.8 . . ? C27 C25 H25 122.1 . . ? C41 C25 H25 122.1 . . ? C41 C25 C27 115.7(3) . . ? N12 C27 C25 133.5(3) . . ? N12 C27 C39 104.1(3) . . ? C39 C27 C25 122.3(3) . . ? C41 C36 H36 119.3 . . ? C45 C36 H36 119.3 . . ? C45 C36 C41 121.4(4) . . ? N10 C39 C27 108.5(3) . . ? N10 C39 C45 130.7(3) . . ? C27 C39 C45 120.8(3) . . ? C25 C41 C36 122.7(4) . . ? C25 C41 H41 118.7 . . ? C36 C41 H41 118.7 . . ? C36 C45 C39 117.1(3) . . ? C36 C45 H45 121.4 . . ? C39 C45 H45 121.4 . . ? N14 N13 H13 125.5 . . ? C29 N13 H13 125.5 . . ? C29 N13 N14 109.1(4) . . ? N15 N14 N13 114.3(5) . . ? N14 N15 C31 101.4(5) . . ? N13 C29 C31 102.4(5) . . ? C44 C29 N13 134.1(6) . . ? C44 C29 C31 123.5(6) . . ? N15 C31 C29 112.8(5) . . ? N15 C31 C42 126.6(6) . . ? C29 C31 C42 120.6(6) . . ? C42 C40 H40 117.9 . . ? C46 C40 H40 117.9 . . ? C46 C40 C42 124.2(7) . . ? C31 C42 H42 123.0 . . ? C40 C42 C31 114.0(7) . . ? C40 C42 H42 123.0 . . ? C29 C44 H44 121.6 . . ? C29 C44 C46 116.8(7) . . ? C46 C44 H44 121.6 . . ? C40 C46 C44 120.8(7) . . ? C40 C46 H46 119.6 . . ? C44 C46 H46 119.6 . . ? N13A C29A C31A 105.1(13) . . ? N13A C29A C44A 135.1(17) . . ? C31A C29A C44A 119.5(17) . . ? C29A N13A H13A 123.4 . . ? N14A N13A C29A 113.1(14) . . ? N14A N13A H13A 123.4 . . ? N15A N14A N13A 103.6(13) . . ? N14A N15A C31A 113.0(14) . . ? C29A C31A N15A 104.1(13) . . ? C29A C31A C42A 117.6(18) . . ? N15A C31A C42A 136.7(18) . . ? C29A C44A H44A 120.6 . . ? C29A C44A C46A 119(2) . . ? C46A C44A H44A 120.6 . . ? C31A C42A H42A 117.2 . . ? C40A C42A C31A 126(2) . . ? C40A C42A H42A 117.2 . . ? C44A C46A H46A 117.1 . . ? C40A C46A C44A 125.8(19) . . ? C40A C46A H46A 117.1 . . ? C42A C40A H40A 124.0 . . ? C46A C40A C42A 112(2) . . ? C46A C40A H40A 124.0 . . ? 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 I1 Mo1 2.7670(3) . ? I1 Mo2 2.7665(3) . ? I1 Mo3 2.7734(3) . ? I2 Mo1 2.7798(3) 2_686 ? I2 Mo2 2.7825(3) 2_686 ? I2 Mo3 2.7684(3) . ? I3 Mo1 2.7605(3) 2_686 ? I3 Mo2 2.7549(3) . ? I3 Mo3 2.7583(3) 2_686 ? I4 Mo1 2.7817(3) . ? I4 Mo2 2.7819(3) 2_686 ? I4 Mo3 2.7846(3) 2_686 ? Mo1 I2 2.7799(3) 2_686 ? Mo1 I3 2.7605(3) 2_686 ? Mo1 Mo2 2.6833(3) . ? Mo1 Mo2 2.6826(3) 2_686 ? Mo1 Mo3 2.6809(3) . ? Mo1 Mo3 2.6826(3) 2_686 ? Mo1 N1 2.205(2) . ? Mo2 I2 2.7825(3) 2_686 ? Mo2 I4 2.7818(3) 2_686 ? Mo2 Mo1 2.6826(3) 2_686 ? Mo2 Mo3 2.6842(3) 2_686 ? Mo2 Mo3 2.6794(3) . ? Mo2 N7 2.210(2) . ? Mo3 I3 2.7583(3) 2_686 ? Mo3 I4 2.7845(3) 2_686 ? Mo3 Mo1 2.6826(3) 2_686 ? Mo3 Mo2 2.6842(3) 2_686 ? Mo3 N4 2.191(2) . ? N1 N2 1.362(3) . ? N1 C15 1.372(4) . ? N2 N3 1.314(3) . ? N3 C13 1.362(4) . ? N4 N5 1.365(3) . ? N4 C5 1.372(4) . ? N5 N6 1.315(3) . ? N6 C1 1.370(4) . ? N7 N8 1.352(3) . ? N7 C7 1.374(4) . ? N8 N9 1.322(3) . ? N9 C8 1.376(4) . ? N16 C14 1.525(4) . ? N16 C17 1.521(4) . ? N16 C21 1.521(4) . ? N16 C30 1.522(4) . ? C1 C3 1.395(4) . ? C1 C5 1.403(4) . ? C2 H2 0.9500 . ? C2 C6 1.372(5) . ? C2 C9 1.416(4) . ? C3 H3 0.9500 . ? C3 C10 1.364(5) . ? C4 H4 0.9500 . ? C4 C7 1.400(4) . ? C4 C9 1.371(4) . ? C5 C11 1.403(4) . ? C6 H6 0.9500 . ? C6 C8 1.400(4) . ? C7 C8 1.394(4) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C10 C12 1.414(5) . ? C11 H11 0.9500 . ? C11 C12 1.379(4) . ? C12 H12 0.9500 . ? C13 C15 1.402(4) . ? C13 C24 1.403(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C16 1.526(4) . ? C15 C20 1.406(4) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C19 1.526(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C33 1.509(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C18 C19 1.508(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20 0.9500 . ? C20 C26 1.378(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.519(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C28 1.526(4) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C23 C28 1.526(5) . ? C24 H24 0.9500 . ? C24 C37 1.364(5) . ? C26 H26 0.9500 . ? C26 C37 1.412(5) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C32 1.518(5) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C35 1.518(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.530(5) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C38 1.488(7) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 C43 1.516(5) . ? C37 H37 0.9500 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? N10 N11 1.309(4) . ? N10 C39 1.374(4) . ? N11 N12 1.343(4) . ? N12 H12A 0.8800 . ? N12 C27 1.357(4) . ? C25 H25 0.9500 . ? C25 C27 1.396(5) . ? C25 C41 1.375(5) . ? C27 C39 1.395(4) . ? C36 H36 0.9500 . ? C36 C41 1.402(6) . ? C36 C45 1.370(5) . ? C39 C45 1.399(5) . ? C41 H41 0.9500 . ? C45 H45 0.9500 . ? N13 H13 0.8800 . ? N13 N14 1.349(6) . ? N13 C29 1.341(6) . ? N14 N15 1.318(6) . ? N15 C31 1.382(6) . ? C29 C31 1.416(6) . ? C29 C44 1.335(7) . ? C31 C42 1.429(7) . ? C40 H40 0.9500 . ? C40 C42 1.415(7) . ? C40 C46 1.353(7) . ? C42 H42 0.9500 . ? C44 H44 0.9500 . ? C44 C46 1.432(7) . ? C46 H46 0.9500 . ? C29A N13A 1.371(10) . ? C29A C31A 1.378(10) . ? C29A C44A 1.387(10) . ? N13A H13A 0.8800 . ? N13A N14A 1.330(10) . ? N14A N15A 1.316(10) . ? N15A C31A 1.388(10) . ? C31A C42A 1.410(10) . ? C44A H44A 0.9500 . ? C44A C46A 1.395(10) . ? C42A H42A 0.9500 . ? C42A C40A 1.401(10) . ? C46A H46A 0.9500 . ? C46A C40A 1.373(10) . ? C40A H40A 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N12 H12A N9 0.88 1.95 2.777(4) 154.9 1_545