#------------------------------------------------------------------------------ #$Date: 2026-06-16 01:35:41 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306571 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064446.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_7064446 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 H24.4 I8 Mo6 N18 Na1.6 3.5(H2O), 6[H2O], 4[C2H6O]' _chemical_formula_sum 'C44 H67.4 I8 Mo6 N18 Na1.6 O13.5' _chemical_formula_weight 2692.18 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 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 90 _cell_angle_beta 101.1580(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.6854(4) _cell_length_b 14.5791(3) _cell_length_c 26.4243(5) _cell_measurement_reflns_used 9955 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.31 _cell_measurement_theta_min 2.46 _cell_volume 7062.3(2) _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 PIXEL _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON III area detector' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'Incoatec HELIOS multilayer mirrors' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0633 _diffrn_reflns_av_unetI/netI 0.0487 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 67714 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.682 _diffrn_reflns_theta_min 2.461 _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 4.609 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5812 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0947 before and 0.0605 after correction. The Ratio of minimum to maximum transmission is 0.7797. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 2.551 _exptl_crystal_description plank _exptl_crystal_F_000 5116 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.735 _refine_diff_density_min -1.020 _refine_diff_density_rms 0.201 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 677 _refine_ls_number_reflns 13389 _refine_ls_number_restraints 228 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0597 _refine_ls_R_factor_gt 0.0423 _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^)+(0.0538P)^2^+38.8768P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1129 _refine_ls_wR_factor_ref 0.1244 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9910 _reflns_number_total 13389 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04454e2.cif _cod_data_source_block mm1959-2 _cod_database_code 7064446 _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_estimated_absorpt_t_max 0.874 _shelx_estimated_absorpt_t_min 0.526 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C26-C25 = C27-C26 = C28-C27 = C29-C28 = C30-C29 = C30-C25 1.39 with sigma of 0.01 Na1B-N17 \\sim Na1A-N17 with sigma of 0.02 N15-C27 \\sim N13-C30 with sigma of 0.02 Na1A-O3 \\sim Na1A_$1-O3 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(Na1B) \\sim Ueq, Uanis(Na1A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uiso(N13A) = Uiso(N14A) = Uiso(N15A) = Uiso(C25A) = Uiso(C26A) = Uiso(C27A) = Uiso(C28A) = Uiso(C29A) = Uiso(C30A) Uanis(Na1A) = Uanis(Na1B) 4. Rigid body (RIGU) restrains N13, N14, N15, C25, C26, C27, C28, C29, C30 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N16, N17, N18, C31, C32, C33, C34, C35, C36 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N7, N8, N9, C13, C14, C15, C16, C17, C18 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(N13A)=Sof(N14A)=Sof(N15A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(H27A)= Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(O5)=1-FVAR(1) Sof(Na2)=Sof(N13)=Sof(N14)=Sof(N15)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(H27)= Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(1) Fixed Uiso: N13A(0.05) N14A(0.05) N15A(0.05) C25A(0.05) C26A(0.05) C27A(0.05) C28A(0.05) C29A(0.05) C30A(0.05) O5(0.05) O4(0.05) O8(0.05) 6.a Free rotating group: N13A(N14A,N15A,C25A,C26A,C27A,C28A,C29A,C30A) 6.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; mm1959-2.res created by SHELXL-2014/7 TITL mm1959-2_a.res in P2/c REM Old TITL MM1959-2 in P2/c REM SHELXT solution in P2/c REM R1 0.118, Rweak 0.003, Alpha 0.024, Orientation as input REM Formula found by SHELXT: C60 Mo6 I8 CELL 0.71073 18.6854 14.5791 26.4243 90 101.158 90 ZERR 4 0.0004 0.0003 0.0005 0 0.001 0 LATT 1 SYMM -X,+Y,0.5-Z SFAC C H I Mo N Na O UNIT 176 349.6 32 24 72 6.4 54 EQIV $1 1-X,+Y,0.5-Z EADP N13A N14A N15A C25A C26A C27A C28A C29A C30A RIGU N13 N14 N15 C25 > C30 ISOR Na1B Na1A SADI Na1B N17 Na1A N17 RIGU N16 N17 N18 C31 > C36 DFIX 1.39 0.01 C26 C25 C27 C26 C28 C27 C29 C28 C30 C29 C30 C25 RIGU N7 N8 N9 C13 > C18 SADI N15 C27 N13 C30 EADP Na1A Na1B SADI Na1A O3 Na1A_$1 O3 L.S. 8 0 0 PLAN 51 SIZE 0.03 0.05 0.16 TEMP -123(2) list 4 MORE -1 BOND $H ABIN fmap 2 53 acta SHEL 99 0.82 OMIT -4 1 1 OMIT -3 1 1 OMIT -3 2 1 OMIT -2 2 3 OMIT -2 3 1 OMIT -1 0 2 OMIT -1 1 1 OMIT -1 1 2 OMIT -1 1 3 OMIT -1 1 6 OMIT -1 2 1 OMIT 0 0 2 OMIT 0 0 4 OMIT 0 0 6 OMIT 0 1 1 OMIT 0 1 2 OMIT 0 1 3 OMIT 0 1 4 OMIT 0 1 5 OMIT 0 2 0 OMIT 0 3 0 OMIT 1 1 0 OMIT 1 1 3 OMIT 1 1 4 OMIT 1 2 1 OMIT 1 2 3 OMIT 1 2 4 OMIT 1 2 5 OMIT 2 0 0 OMIT 2 2 0 OMIT 3 0 0 OMIT 4 0 0 OMIT 5 0 0 REM REM REM WGHT 0.053800 38.876801 FVAR 0.06760 0.69917 I1 3 0.417188 0.985394 0.289475 11.00000 0.02185 0.03080 = 0.02851 -0.00250 0.00525 -0.00308 I2 3 0.246982 1.133410 0.218599 11.00000 0.03076 0.02177 = 0.03412 0.00030 0.00869 -0.00001 I3 3 0.203522 0.945996 0.113387 11.00000 0.02663 0.03029 = 0.02330 0.00065 0.00607 -0.00224 I4 3 0.368471 0.800853 0.180706 11.00000 0.02502 0.02691 = 0.02995 -0.00210 0.01146 0.00170 I5 3 0.294676 0.864156 0.370723 11.00000 0.02889 0.03702 = 0.02428 0.00334 0.00795 0.00375 I6 3 0.122021 1.012112 0.299865 11.00000 0.02613 0.03236 = 0.02997 -0.00094 0.01155 0.00537 I7 3 0.076450 0.819970 0.197134 11.00000 0.02127 0.03108 = 0.03401 -0.00041 0.00659 -0.00352 I8 3 0.241191 0.676432 0.264417 11.00000 0.02902 0.02305 = 0.03800 0.00338 0.01144 0.00027 MO1 4 0.307318 0.964825 0.202261 11.00000 0.02049 0.02187 = 0.02276 -0.00068 0.00760 -0.00158 MO2 4 0.327291 0.832959 0.274478 11.00000 0.02038 0.02310 = 0.02475 0.00105 0.00723 0.00180 MO3 4 0.186296 0.846154 0.282424 11.00000 0.02140 0.02439 = 0.02642 0.00264 0.00954 0.00083 MO4 4 0.165160 0.974638 0.208019 11.00000 0.02038 0.02318 = 0.02432 0.00056 0.00645 0.00090 MO5 4 0.223371 0.813898 0.190528 11.00000 0.02156 0.02199 = 0.02537 -0.00169 0.00776 -0.00142 MO6 4 0.269125 0.995725 0.292986 11.00000 0.02183 0.02431 = 0.02345 -0.00181 0.00684 0.00043 PART 1 NA1A 6 0.412650 1.243183 0.259910 0.61041 0.09683 0.08631 = 0.10355 -0.02180 -0.00992 -0.01761 PART 2 NA1B 6 0.438997 1.261214 0.284336 0.29748 0.09683 0.08631 = 0.10355 -0.02180 -0.00992 -0.01761 PART 1 NA2 6 0.352690 0.543019 0.199977 21.00000 0.07119 0.05630 = 0.09930 -0.01315 0.01540 0.00500 PART 0 N1 5 0.378570 1.038623 0.158142 11.00000 0.02585 0.02360 = 0.02947 0.00296 0.00570 -0.00617 N2 5 0.411448 1.116938 0.179937 11.00000 0.03469 0.03602 = 0.03828 -0.00226 0.01349 -0.01233 N3 5 0.445491 1.159647 0.147744 11.00000 0.02985 0.03265 = 0.06057 0.00355 0.01247 -0.00940 N4 5 0.417808 0.739359 0.308980 11.00000 0.02063 0.03364 = 0.03821 0.00004 0.00165 0.00116 N5 5 0.422767 0.660000 0.282756 11.00000 0.03942 0.04281 = 0.03686 -0.00641 0.00937 0.00527 N6 5 0.470087 0.603981 0.310159 11.00000 0.04307 0.03444 = 0.04803 0.00096 0.00444 0.01311 N7 5 0.120598 0.783370 0.334290 11.00000 0.02514 0.04156 = 0.03928 0.01447 0.01419 0.00299 N8 5 0.119556 0.828285 0.379347 11.00000 0.03799 0.06281 = 0.03771 0.00865 0.01505 0.00410 N9 5 0.088992 0.779773 0.410803 11.00000 0.04184 0.06776 = 0.04876 0.02098 0.02399 0.00681 N10 5 0.070459 1.050239 0.164799 11.00000 0.03535 0.03105 = 0.02954 0.00334 0.00172 0.00517 N11 5 0.033563 1.007884 0.121528 11.00000 0.04051 0.05501 = 0.04822 -0.00500 -0.00721 0.00227 N12 5 -0.019103 1.062163 0.096148 11.00000 0.03522 0.05543 = 0.07569 0.02051 -0.00957 0.00009 PART 1 N13 5 0.195940 0.706597 0.129643 21.00000 0.02159 0.01513 = 0.02644 -0.00916 0.00767 -0.00864 N14 5 0.237053 0.628023 0.133883 21.00000 0.05599 0.02453 = 0.04378 -0.01336 0.00420 0.01203 N15 5 0.216671 0.577865 0.093329 21.00000 0.06769 0.02827 = 0.04821 -0.01519 0.00681 0.00687 PART 0 N16 5 0.293851 1.103518 0.351929 11.00000 0.03803 0.03001 = 0.03135 -0.01045 0.01079 0.00104 N17 5 0.338083 1.173357 0.343095 11.00000 0.04250 0.03444 = 0.04167 -0.00896 0.00579 -0.00488 N18 5 0.340747 1.236736 0.379914 11.00000 0.05464 0.04303 = 0.06024 -0.01610 0.00715 -0.00191 C1 1 0.391523 1.033865 0.108403 11.00000 0.02831 0.04139 = 0.02906 0.00935 0.00994 0.00327 C2 1 0.434259 1.110784 0.102528 11.00000 0.03318 0.04034 = 0.03865 0.00108 0.01292 -0.00495 C3 1 0.456836 1.129517 0.056040 11.00000 0.08540 0.05003 = 0.04672 0.00682 0.03233 -0.01741 AFIX 43 H3 2 0.486072 1.181504 0.052396 11.00000 -1.20000 AFIX 0 C4 1 0.435199 1.070316 0.016459 11.00000 0.06363 0.08049 = 0.03879 0.00135 0.02543 -0.00963 AFIX 43 H4 2 0.449157 1.081522 -0.015697 11.00000 -1.20000 AFIX 0 C5 1 0.392337 0.992259 0.021896 11.00000 0.04513 0.06994 = 0.02786 0.00243 0.01474 -0.00434 AFIX 43 H5 2 0.377105 0.953146 -0.006931 11.00000 -1.20000 AFIX 0 C6 1 0.372036 0.971555 0.068462 11.00000 0.03259 0.04587 = 0.03558 0.00500 0.01161 -0.00351 AFIX 43 H6 2 0.345943 0.917091 0.072757 11.00000 -1.20000 AFIX 0 C7 1 0.465649 0.733852 0.354779 11.00000 0.01964 0.03563 = 0.03700 0.00263 0.01571 -0.00772 C8 1 0.486641 0.794911 0.395899 11.00000 0.03394 0.05526 = 0.03862 0.00361 0.00895 -0.00701 AFIX 43 H8 2 0.465715 0.854401 0.395142 11.00000 -1.20000 AFIX 0 C9 1 0.538819 0.766438 0.437855 11.00000 0.05065 0.07725 = 0.04588 0.01390 0.00387 -0.00429 AFIX 43 H9 2 0.554209 0.806047 0.466436 11.00000 -1.20000 AFIX 0 C10 1 0.569776 0.673549 0.437093 11.00000 0.06206 0.05970 = 0.06157 0.01490 -0.01297 0.00339 AFIX 43 H10 2 0.604155 0.653193 0.466241 11.00000 -1.20000 AFIX 0 C11 1 0.551227 0.616784 0.396823 11.00000 0.05212 0.04499 = 0.05954 0.01192 -0.00966 0.00076 AFIX 43 H11 2 0.572770 0.557777 0.396730 11.00000 -1.20000 AFIX 0 C12 1 0.499592 0.647019 0.355337 11.00000 0.02801 0.04757 = 0.04508 0.00654 0.00950 0.00086 C13 1 0.087669 0.700236 0.337675 11.00000 0.02081 0.04171 = 0.04600 0.02162 0.01295 0.00872 C14 1 0.070259 0.626574 0.302646 11.00000 0.03950 0.04472 = 0.06569 0.01263 0.01565 0.00166 AFIX 43 H14 2 0.083122 0.627044 0.269581 11.00000 -1.20000 AFIX 0 C15 1 0.033489 0.553972 0.319319 11.00000 0.06101 0.05498 = 0.09920 0.01719 0.03504 -0.00794 AFIX 43 H15 2 0.022404 0.502597 0.297067 11.00000 -1.20000 AFIX 0 C16 1 0.011905 0.551457 0.366201 11.00000 0.09064 0.07026 = 0.11072 0.02100 0.05133 -0.00929 AFIX 43 H16 2 -0.015499 0.500801 0.374697 11.00000 -1.20000 AFIX 0 C17 1 0.030007 0.622485 0.400983 11.00000 0.06160 0.06638 = 0.08587 0.03398 0.04540 0.00514 AFIX 43 H17 2 0.016901 0.620105 0.433948 11.00000 -1.20000 AFIX 0 C18 1 0.069078 0.700137 0.386357 11.00000 0.03638 0.06267 = 0.04969 0.02709 0.02071 0.00856 C19 1 0.040055 1.134910 0.165766 11.00000 0.03248 0.04191 = 0.06414 0.01172 0.01383 -0.00391 C20 1 -0.015501 1.142766 0.123362 11.00000 0.03350 0.06024 = 0.06071 0.03687 0.00385 0.00967 C21 1 -0.061011 1.219702 0.114000 11.00000 0.05200 0.05740 = 0.13451 0.03910 -0.01881 0.00293 AFIX 43 H21 2 -0.100775 1.221802 0.085533 11.00000 -1.20000 AFIX 0 C22 1 -0.045608 1.292735 0.148032 11.00000 0.07513 0.04883 = 0.15232 0.02590 -0.00654 0.02411 AFIX 43 H22 2 -0.074896 1.346446 0.142783 11.00000 -1.20000 AFIX 0 C23 1 0.013193 1.287791 0.190340 11.00000 0.06455 0.05195 = 0.11548 0.00178 -0.00169 0.01876 AFIX 43 H23 2 0.024425 1.340121 0.211832 11.00000 -1.20000 AFIX 0 C24 1 0.055543 1.208896 0.201846 11.00000 0.05069 0.04799 = 0.08666 0.00552 0.01676 0.00744 AFIX 43 H24 2 0.092580 1.204543 0.231945 11.00000 -1.20000 AFIX 0 PART 1 C25 1 0.147369 0.704893 0.085589 21.00000 0.02701 0.02367 = 0.02739 -0.00832 0.01077 -0.01375 C26 1 0.157725 0.622861 0.060885 21.00000 0.05072 0.02771 = 0.03349 -0.01133 0.01188 -0.00791 C27 1 0.119867 0.591628 0.013511 21.00000 0.06379 0.04981 = 0.03755 -0.01948 0.01487 -0.01825 AFIX 43 H27 2 0.130855 0.535123 -0.001187 21.00000 -1.20000 AFIX 0 C28 1 0.065310 0.648944 -0.010364 21.00000 0.06914 0.06205 = 0.04855 -0.01051 0.01478 -0.01341 AFIX 43 H28 2 0.035377 0.631848 -0.042250 21.00000 -1.20000 AFIX 0 C29 1 0.054332 0.732254 0.012610 21.00000 0.05630 0.06364 = 0.04260 -0.00660 0.00729 -0.01612 AFIX 43 H29 2 0.018452 0.772517 -0.005695 21.00000 -1.20000 AFIX 0 C30 1 0.092301 0.760516 0.060508 21.00000 0.04179 0.04602 = 0.04360 -0.00283 0.00713 -0.00605 AFIX 43 H30 2 0.080626 0.816457 0.075472 21.00000 -1.20000 AFIX 0 PART 0 C31 1 0.269681 1.119633 0.397193 11.00000 0.03548 0.04711 = 0.03069 -0.01133 0.00448 0.01092 C32 1 0.300628 1.205461 0.414179 11.00000 0.05301 0.04889 = 0.04519 -0.01826 0.00241 0.01092 C33 1 0.284313 1.246617 0.459817 11.00000 0.06730 0.07889 = 0.04689 -0.02776 -0.00104 0.01971 AFIX 43 H33 2 0.302915 1.305079 0.471613 11.00000 -1.20000 AFIX 0 C34 1 0.240987 1.197625 0.485144 11.00000 0.06517 0.09897 = 0.04853 -0.01720 0.00623 0.02958 AFIX 43 H34 2 0.228429 1.223745 0.515189 11.00000 -1.20000 AFIX 0 C35 1 0.213032 1.109110 0.469442 11.00000 0.04839 0.09822 = 0.02923 -0.01117 0.00446 0.02682 AFIX 43 H35 2 0.185565 1.076211 0.490177 11.00000 -1.20000 AFIX 0 C36 1 0.225335 1.072009 0.425483 11.00000 0.04037 0.05800 = 0.03182 -0.00051 0.00992 0.01543 AFIX 43 H36 2 0.204429 1.014603 0.413733 11.00000 -1.20000 AFIX 6 PART 2 N13A 5 0.148588 0.726352 0.088604 -21.00000 10.05000 N14A 5 0.201858 0.716728 0.130542 -21.00000 10.05000 N15A 5 0.238444 0.641002 0.127659 -21.00000 10.05000 C25A 1 0.149163 0.655384 0.056344 -21.00000 10.05000 C26A 1 0.206097 0.598879 0.080676 -21.00000 10.05000 C27A 1 0.228631 0.516125 0.061252 -21.00000 10.05000 AFIX 43 H27A 2 0.267608 0.480457 0.079777 -21.00000 -1.20000 AFIX 5 C28A 1 0.189741 0.490143 0.012907 -21.00000 10.05000 AFIX 43 H28A 2 0.205857 0.438351 -0.003622 -21.00000 -1.20000 AFIX 5 C29A 1 0.128929 0.536741 -0.011710 -21.00000 10.05000 AFIX 43 H29A 2 0.098768 0.513563 -0.042127 -21.00000 -1.20000 AFIX 5 C30A 1 0.113605 0.620540 0.010431 -21.00000 10.05000 AFIX 43 H30A 2 0.074837 0.656174 -0.008388 -21.00000 -1.20000 AFIX 0 O5 7 0.040682 0.846962 0.034577 -21.00000 10.05000 PART 1 O6 7 0.308583 0.428305 0.078861 0.51475 0.10987 O1 7 0.370506 0.390389 0.233948 0.82645 0.05182 PART 2 O2 7 0.545971 1.277992 0.287821 0.32961 0.03298 PART 1 O3 7 0.525633 1.301577 0.308999 0.38811 0.06366 PART 2 O7 7 0.464680 1.425359 0.304609 0.43388 0.04681 O4 7 0.590580 1.365810 0.347704 0.52460 10.05000 PART 1 O8 7 0.500000 1.444920 0.250000 0.18832 10.05000 HKLF 4 REM mm1959-2_a.res in P2/c REM R1 = 0.0423 for 9910 Fo > 4sig(Fo) and 0.0597 for all 13389 data REM 677 parameters refined using 228 restraints END WGHT 0.0537 39.0469 REM Highest difference peak 1.735, deepest hole -1.020, 1-sigma level 0.201 Q1 1 0.5018 1.3174 0.3193 11.00000 0.05 1.73 Q2 1 0.4995 1.4400 0.2799 11.00000 0.05 1.69 Q3 1 0.0178 0.9507 -0.0016 11.00000 0.05 1.67 Q4 1 0.6420 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6 8 3.3763 -0.1925 18 6 9 0.1247 0.0308 18 6 10 7.5530 -0.6779 18 6 11 -5.1232 1.0674 18 6 12 5.2751 0.3761 18 7 0 -2.7153 0.4324 18 7 1 -5.0399 0.3221 18 7 2 -12.5321 -0.3692 18 7 3 2.9179 -0.2262 18 7 4 -3.7859 0.0724 18 7 5 3.7929 0.5000 18 7 6 -2.1846 -0.2524 18 7 7 -4.0195 0.2499 18 7 8 4.9198 -0.2485 18 7 9 -4.1790 -0.1186 18 7 10 -4.7114 0.1853 18 7 11 2.7013 0.2255 18 8 0 -7.6570 -0.3118 18 8 1 -2.0396 -0.4471 18 8 2 4.2855 -0.1048 18 8 3 -1.7944 0.1843 18 8 4 -2.1615 -0.0843 18 8 5 -5.7252 -0.4984 18 8 6 -5.1710 0.1129 18 8 7 3.3034 0.9321 18 8 8 -8.2070 0.0740 18 8 9 -0.2776 0.3964 18 8 10 2.0144 0.4732 18 9 0 0.8535 0.2841 18 9 1 3.3076 0.2073 18 9 2 -3.4581 0.5324 18 9 3 -2.4302 -0.1758 18 9 4 1.9637 -0.2548 18 9 5 5.7171 -0.6255 18 9 6 4.4901 -0.1742 18 9 7 1.7018 -0.8474 18 9 8 5.1417 -0.3812 18 10 0 -5.3529 -0.2147 18 10 1 -2.9377 -0.0872 18 10 2 -5.9867 0.6750 18 10 3 0.8722 -0.6426 18 10 4 -2.8646 0.4695 18 10 5 -7.0807 0.5089 18 11 0 -1.4704 -0.7700 18 11 1 -0.7595 0.6866 19 0 0 -0.6041 1.8834 19 0 2 3.3274 -2.7958 19 0 4 -6.6840 1.6716 19 0 6 7.9079 -0.9386 19 0 8 10.3841 2.6287 19 0 10 7.7348 -0.2881 19 0 12 2.6683 -3.3808 19 1 0 -3.5185 -0.7483 19 1 1 -0.5757 0.0344 19 1 2 -2.9214 0.3668 19 1 3 -3.7317 2.5575 19 1 4 6.8627 0.4569 19 1 5 1.5941 -1.2594 19 1 6 -3.7015 1.3199 19 1 7 0.6506 -0.0874 19 1 8 -7.3207 -0.3740 19 1 9 -1.4024 -0.8404 19 1 10 -7.2037 -0.0781 19 1 11 -1.9295 0.9153 19 1 12 1.3879 0.8755 19 1 13 -4.8102 0.9118 19 2 0 -2.9537 -0.0194 19 2 1 2.8667 -0.1881 19 2 2 -1.8878 -0.4059 19 2 3 3.0370 0.2075 19 2 4 -8.4857 -0.2338 19 2 5 -2.9260 0.1871 19 2 6 -5.9225 0.8126 19 2 7 -4.5088 -0.5402 19 2 8 -4.5700 -0.6858 19 2 9 -4.2005 0.1593 19 2 10 -2.5342 0.6437 19 2 11 -0.3168 -0.9201 19 2 12 -10.7105 -0.0882 19 2 13 -1.9628 0.0259 19 3 0 -6.8060 -0.5311 19 3 1 -0.9167 -0.0297 19 3 2 -13.6036 0.4817 19 3 3 0.9531 -0.5047 19 3 4 -8.2605 -0.3799 19 3 5 2.0969 0.9275 19 3 6 -5.2331 -0.5696 19 3 7 0.9568 -0.4710 19 3 8 -5.4354 0.8891 19 3 9 -0.4389 -0.3387 19 3 10 -6.1112 -0.8338 19 3 11 -6.3659 -0.5944 19 3 12 1.0934 0.2625 19 4 0 -2.1116 0.5524 19 4 1 -1.2415 0.0169 19 4 2 -0.0741 -0.3901 19 4 3 3.8542 0.6458 19 4 4 -4.0994 0.0986 19 4 5 3.6607 -0.1675 19 4 6 -8.5722 -0.1587 19 4 7 1.1513 0.1297 19 4 8 -4.2569 -0.0515 19 4 9 3.6745 -0.7962 19 4 10 2.2892 0.5060 19 4 11 6.5355 0.2730 19 4 12 1.2527 0.3620 19 5 0 0.9381 -0.1968 19 5 1 -5.2842 0.5142 19 5 2 -0.0609 0.6903 19 5 3 -5.5712 -0.1084 19 5 4 -4.0325 0.0964 19 5 5 0.6569 -0.5426 19 5 6 0.1493 -0.5091 19 5 7 7.9740 -0.2992 19 5 8 5.6845 -0.2761 19 5 9 0.0429 0.0501 19 5 10 0.1928 0.4944 19 5 11 -4.8596 -0.3130 19 6 0 -5.4935 0.2905 19 6 1 4.1503 -0.1931 19 6 2 -7.7432 0.1585 19 6 3 0.6067 -0.1805 19 6 4 0.6004 0.2011 19 6 5 -6.9504 0.0558 19 6 6 2.6601 0.7394 19 6 7 -9.5996 0.0044 19 6 8 -8.0104 -0.3599 19 6 9 -3.3057 0.1688 19 6 10 -0.5562 -0.3389 19 7 0 -2.2715 0.7821 19 7 1 -12.4861 -0.0432 19 7 2 2.7373 -0.3800 19 7 3 -7.0422 -0.1944 19 7 4 -2.0239 -0.0319 19 7 5 -0.3226 0.4551 19 7 6 -1.5502 -0.2576 19 7 7 -4.6084 0.2854 19 7 8 9.6720 0.8946 19 7 9 -5.7605 0.8377 19 8 0 -1.6265 -0.5167 19 8 1 7.5880 0.0040 19 8 2 0.5067 -0.0851 19 8 3 2.8940 0.4467 19 8 4 3.9964 -0.6024 19 8 5 -1.0786 -0.5080 19 8 6 3.5711 -0.7680 19 8 7 3.2343 0.5624 19 9 0 0.8346 0.6708 19 9 1 -5.6918 -0.0650 19 9 2 -6.3500 0.3825 19 9 3 -4.5095 0.7360 19 9 4 -6.5454 -0.0535 19 10 0 -9.8047 -1.4487 19 10 1 -1.8633 -0.6836 20 0 0 -1.1020 1.7008 20 0 2 3.2247 -0.2763 20 0 4 2.4471 2.4685 20 0 6 0.1224 0.2218 20 0 8 -1.0252 -3.1437 20 0 10 5.4085 2.6625 20 1 0 0.6862 -0.8653 20 1 1 1.5853 -0.8836 20 1 2 -0.5049 0.7698 20 1 3 -1.4684 0.3792 20 1 4 -3.8364 0.1566 20 1 5 -1.0786 0.1837 20 1 6 0.0379 0.0396 20 1 7 -4.2094 -0.4622 20 1 8 -0.0329 0.4446 20 1 9 -4.7873 -1.0095 20 1 10 -9.1438 -2.3180 20 1 11 -8.3501 0.8476 20 2 0 -7.6178 -0.1877 20 2 1 -4.6639 -0.0903 20 2 2 -4.2224 -1.0576 20 2 3 -5.9604 0.4039 20 2 4 2.2357 0.2704 20 2 5 -0.7300 -0.2475 20 2 6 -5.8524 0.7811 20 2 7 1.2259 -1.1293 20 2 8 -8.0593 -0.7046 20 2 9 -2.0672 0.1400 20 2 10 -1.7161 0.3954 20 3 0 -1.1968 -0.5971 20 3 1 3.8768 0.6165 20 3 2 -2.6125 1.0226 20 3 3 4.2173 0.3894 20 3 4 -3.9529 -0.1544 20 3 5 -4.3312 -0.6487 20 3 6 -1.1492 -0.8051 20 3 7 -1.4790 -0.4692 20 3 8 2.2049 0.7396 20 3 9 2.8716 -0.0616 20 3 10 4.0722 -0.2164 20 4 0 -2.6813 -0.1024 20 4 1 -4.7916 0.7963 20 4 2 -4.7999 0.2002 20 4 3 -0.5551 -0.4357 20 4 4 -3.8122 -0.4847 20 4 5 3.8457 0.4655 20 4 6 5.0553 0.1632 20 4 7 1.7999 0.3851 20 4 8 1.1070 0.4324 20 4 9 2.9791 -0.1666 20 5 0 -2.2776 0.9761 20 5 1 5.1383 0.0176 20 5 2 -0.0213 -0.6566 20 5 3 -1.4711 0.4514 20 5 4 -1.7008 0.4337 20 5 5 0.9490 0.0196 20 5 6 -10.2325 -0.3042 20 5 7 0.2029 -0.2346 20 5 8 -1.8528 -0.2338 20 6 0 0.0869 -0.0181 20 6 1 -9.2069 -0.2168 20 6 2 -6.6836 0.0547 20 6 3 1.2824 -0.3350 20 6 4 -3.3263 0.2749 20 6 5 -2.1225 0.1129 20 6 6 1.8243 0.7996 20 6 7 -2.0645 0.9232 20 7 0 -6.8588 0.2056 20 7 1 1.7779 -0.3417 20 7 2 1.9190 0.5515 20 7 3 -1.4413 0.3374 20 7 4 -1.3064 0.1338 20 7 5 -1.7789 -0.9561 20 8 0 3.3708 -0.2809 20 8 1 -1.1494 -0.0029 20 8 2 -1.4126 0.1736 20 8 3 -5.9416 -0.2919 21 0 0 -5.6187 0.8992 21 0 2 -8.4683 0.0371 21 0 4 3.1285 -0.2096 21 0 6 3.6482 2.4073 21 0 8 -0.2930 -5.6465 21 1 0 0.2134 0.4096 21 1 1 -2.3803 -0.7893 21 1 2 3.6389 0.5726 21 1 3 2.6856 -0.9772 21 1 4 -4.6543 -0.3827 21 1 5 3.2699 1.2110 21 1 6 -2.5751 -1.6102 21 1 7 -0.7918 -0.8129 21 1 8 -0.3749 -0.3186 21 2 0 0.3580 -0.1330 21 2 1 -1.2120 0.3503 21 2 2 -2.4890 0.6762 21 2 3 -5.8421 -0.1053 21 2 4 0.1722 -0.0260 21 2 5 -4.7896 0.1148 21 2 6 -4.8736 -0.6631 21 2 7 -1.5566 0.1086 21 2 8 -3.6915 0.0869 21 3 0 -3.5480 0.0257 21 3 1 -4.1905 0.2152 21 3 2 -1.6711 -0.0775 21 3 3 -0.9950 0.4525 21 3 4 -1.9963 0.5386 21 3 5 -0.0130 -0.5224 21 3 6 -0.2190 -0.1274 21 3 7 6.2100 0.2746 21 4 0 -0.2614 -0.8888 21 4 1 1.5375 0.8829 21 4 2 0.2435 -0.0180 21 4 3 -1.7875 -0.3779 21 4 4 -2.0452 -0.3678 21 4 5 0.4754 -0.1610 21 4 6 2.3874 0.4408 21 5 0 -1.8452 0.7055 21 5 1 -4.8607 0.3057 21 5 2 -3.1165 -0.5225 21 5 3 -2.1616 0.6805 21 5 4 3.7095 0.4170 21 5 5 -2.4305 1.1180 21 6 0 -7.2635 0.1232 21 6 1 -4.9405 -0.3659 21 6 2 -1.2922 -0.1371 21 6 3 -5.2663 -0.1051 21 7 0 1.2233 -0.7570 21 7 1 3.8613 -0.7601 22 0 0 -6.8348 -0.2907 22 0 2 -0.9480 1.0371 22 0 4 10.5906 -0.9002 22 1 0 -0.7835 1.2999 22 1 1 3.7907 0.2981 22 1 2 -4.6225 0.2787 22 1 3 4.6490 -0.3560 22 1 4 -8.1381 -0.5410 22 2 0 -1.9201 -0.4273 22 2 1 -4.7747 0.3425 22 2 2 -1.2993 0.5576 22 2 3 -2.1461 -0.3393 22 2 4 -2.7198 -0.3744 22 3 0 1.2744 0.8697 22 3 1 1.0447 -0.3566 22 3 2 0.1133 -0.5561 22 3 3 -1.0787 -0.0257 22 4 0 -3.6862 0.3189 22 4 1 -3.7797 0.3054 22 4 2 -1.7529 0.5274 22 5 0 -1.4841 -1.3542 0 0 0 0.0 0.0 ; _shelx_fab_checksum 9122 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 I1 I 0.41719(3) 0.98539(4) 0.28947(2) 0.02700(14) Uani 1 1 d . . . . . I2 I 0.24698(3) 1.13341(4) 0.21860(2) 0.02856(14) Uani 1 1 d . . . . . I3 I 0.20352(3) 0.94600(4) 0.11339(2) 0.02658(14) Uani 1 1 d . . . . . I4 I 0.36847(3) 0.80085(4) 0.18071(2) 0.02647(14) Uani 1 1 d . . . . . I5 I 0.29468(3) 0.86416(4) 0.37072(2) 0.02969(14) Uani 1 1 d . . . . . I6 I 0.12202(3) 1.01211(4) 0.29987(2) 0.02867(14) Uani 1 1 d . . . . . I7 I 0.07645(3) 0.81997(4) 0.19713(2) 0.02862(14) Uani 1 1 d . . . . . I8 I 0.24119(3) 0.67643(4) 0.26442(2) 0.02936(14) Uani 1 1 d . . . . . Mo1 Mo 0.30732(4) 0.96483(5) 0.20226(3) 0.02125(16) Uani 1 1 d . . . . . Mo2 Mo 0.32729(4) 0.83296(5) 0.27448(3) 0.02236(16) Uani 1 1 d . . . . . Mo3 Mo 0.18630(4) 0.84615(5) 0.28242(3) 0.02341(17) Uani 1 1 d . . . . . Mo4 Mo 0.16516(4) 0.97464(5) 0.20802(3) 0.02234(16) Uani 1 1 d . . . . . Mo5 Mo 0.22337(4) 0.81390(5) 0.19053(3) 0.02254(16) Uani 1 1 d . . . . . Mo6 Mo 0.26912(4) 0.99573(5) 0.29299(3) 0.02287(17) Uani 1 1 d . . . . . Na1A Na 0.4126(7) 1.2432(8) 0.2599(5) 0.099(4) Uani 0.610(13) 1 d D U . A 1 Na1B Na 0.4390(12) 1.2612(16) 0.2843(10) 0.099(7) Uani 0.297(17) 1 d D U . A 2 Na2 Na 0.3527(4) 0.5430(5) 0.2000(3) 0.076(3) Uani 0.699(7) 1 d . . P B 1 N1 N 0.3786(4) 1.0386(5) 0.1581(3) 0.0263(16) Uani 1 1 d . . . . . N2 N 0.4114(4) 1.1169(5) 0.1799(3) 0.0355(19) Uani 1 1 d . . . . . N3 N 0.4455(4) 1.1596(5) 0.1477(4) 0.041(2) Uani 1 1 d . . . . . N4 N 0.4178(4) 0.7394(5) 0.3090(3) 0.0314(18) Uani 1 1 d . . . . . N5 N 0.4228(5) 0.6600(6) 0.2828(3) 0.039(2) Uani 1 1 d . . . . . N6 N 0.4701(5) 0.6040(5) 0.3102(3) 0.042(2) Uani 1 1 d . . . . . N7 N 0.1206(4) 0.7834(5) 0.3343(3) 0.0343(17) Uani 1 1 d . U . . . N8 N 0.1196(5) 0.8283(6) 0.3793(3) 0.045(2) Uani 1 1 d . U . . . N9 N 0.0890(5) 0.7798(7) 0.4108(4) 0.051(2) Uani 1 1 d . U . . . N10 N 0.0705(4) 1.0502(5) 0.1648(3) 0.0326(18) Uani 1 1 d . . . . . N11 N 0.0336(5) 1.0079(6) 0.1215(4) 0.050(2) Uani 1 1 d . . . . . N12 N -0.0191(5) 1.0622(7) 0.0961(4) 0.058(3) Uani 1 1 d . . . . . N13 N 0.1959(7) 0.7066(7) 0.1296(5) 0.021(2) Uani 0.699(7) 1 d D U P B 1 N14 N 0.2371(9) 0.6280(9) 0.1339(5) 0.042(4) Uani 0.699(7) 1 d . U P B 1 N15 N 0.2167(8) 0.5779(8) 0.0933(5) 0.049(3) Uani 0.699(7) 1 d D U P B 1 N16 N 0.2939(4) 1.1035(5) 0.3519(3) 0.0326(17) Uani 1 1 d . U . . . N17 N 0.3381(5) 1.1734(5) 0.3431(3) 0.0399(19) Uani 1 1 d D U . . . N18 N 0.3407(5) 1.2367(6) 0.3799(4) 0.053(2) Uani 1 1 d . U . . . C1 C 0.3915(5) 1.0339(6) 0.1084(4) 0.032(2) Uani 1 1 d . . . . . C2 C 0.4343(5) 1.1108(7) 0.1025(4) 0.037(2) Uani 1 1 d . . . . . C3 C 0.4568(7) 1.1295(8) 0.0560(5) 0.058(3) Uani 1 1 d . . . . . H3 H 0.4861 1.1815 0.0524 0.070 Uiso 1 1 calc R U . . . C4 C 0.4352(7) 1.0703(9) 0.0165(5) 0.059(3) Uani 1 1 d . . . . . H4 H 0.4492 1.0815 -0.0157 0.071 Uiso 1 1 calc R U . . . C5 C 0.3923(6) 0.9923(8) 0.0219(4) 0.047(3) Uani 1 1 d . . . . . H5 H 0.3771 0.9531 -0.0069 0.056 Uiso 1 1 calc R U . . . C6 C 0.3720(5) 0.9716(7) 0.0685(4) 0.037(2) Uani 1 1 d . . . . . H6 H 0.3459 0.9171 0.0728 0.045 Uiso 1 1 calc R U . . . C7 C 0.4656(5) 0.7339(6) 0.3548(4) 0.029(2) Uani 1 1 d . . . . . C8 C 0.4866(6) 0.7949(8) 0.3959(4) 0.042(3) Uani 1 1 d . . . . . H8 H 0.4657 0.8544 0.3951 0.051 Uiso 1 1 calc R U . . . C9 C 0.5388(7) 0.7664(9) 0.4379(5) 0.059(3) Uani 1 1 d . . . . . H9 H 0.5542 0.8060 0.4664 0.070 Uiso 1 1 calc R U . . . C10 C 0.5698(7) 0.6735(8) 0.4371(5) 0.064(4) Uani 1 1 d . . . . . H10 H 0.6042 0.6532 0.4662 0.077 Uiso 1 1 calc R U . . . C11 C 0.5512(6) 0.6168(8) 0.3968(5) 0.055(3) Uani 1 1 d . . . . . H11 H 0.5728 0.5578 0.3967 0.066 Uiso 1 1 calc R U . . . C12 C 0.4996(5) 0.6470(7) 0.3553(4) 0.040(2) Uani 1 1 d . . . . . C13 C 0.0877(5) 0.7002(7) 0.3377(4) 0.0353(19) Uani 1 1 d . U . . . C14 C 0.0703(6) 0.6266(7) 0.3026(5) 0.049(2) Uani 1 1 d . U . . . H14 H 0.0831 0.6270 0.2696 0.059 Uiso 1 1 calc R U . . . C15 C 0.0335(7) 0.5540(9) 0.3193(6) 0.069(3) Uani 1 1 d . U . . . H15 H 0.0224 0.5026 0.2971 0.083 Uiso 1 1 calc R U . . . C16 C 0.0119(9) 0.5515(11) 0.3662(7) 0.086(4) Uani 1 1 d . U . . . H16 H -0.0155 0.5008 0.3747 0.104 Uiso 1 1 calc R U . . . C17 C 0.0300(7) 0.6225(9) 0.4010(6) 0.067(3) Uani 1 1 d . U . . . H17 H 0.0169 0.6201 0.4339 0.081 Uiso 1 1 calc R U . . . C18 C 0.0691(6) 0.7001(8) 0.3864(4) 0.048(2) Uani 1 1 d . U . . . C19 C 0.0401(6) 1.1349(7) 0.1658(5) 0.046(3) Uani 1 1 d . . . . . C20 C -0.0155(6) 1.1428(8) 0.1234(5) 0.052(3) Uani 1 1 d . . . . . C21 C -0.0610(7) 1.2197(9) 0.1140(7) 0.086(6) Uani 1 1 d . . . . . H21 H -0.1008 1.2218 0.0855 0.103 Uiso 1 1 calc R U . . . C22 C -0.0456(9) 1.2927(10) 0.1480(7) 0.096(6) Uani 1 1 d . . . . . H22 H -0.0749 1.3464 0.1428 0.115 Uiso 1 1 calc R U . . . C23 C 0.0132(8) 1.2878(9) 0.1903(7) 0.080(5) Uani 1 1 d . . . . . H23 H 0.0244 1.3401 0.2118 0.096 Uiso 1 1 calc R U . . . C24 C 0.0555(7) 1.2089(8) 0.2018(6) 0.061(3) Uani 1 1 d . . . . . H24 H 0.0926 1.2045 0.2319 0.074 Uiso 1 1 calc R U . . . C25 C 0.1474(7) 0.7049(7) 0.0856(5) 0.025(3) Uani 0.699(7) 1 d D U P B 1 C26 C 0.1577(8) 0.6229(8) 0.0609(5) 0.037(3) Uani 0.699(7) 1 d D U P B 1 C27 C 0.1199(9) 0.5916(10) 0.0135(5) 0.050(4) Uani 0.699(7) 1 d D U P B 1 H27 H 0.1309 0.5351 -0.0012 0.060 Uiso 0.699(7) 1 calc R U P B 1 C28 C 0.0653(9) 0.6489(9) -0.0104(6) 0.059(4) Uani 0.699(7) 1 d D U P B 1 H28 H 0.0354 0.6318 -0.0423 0.071 Uiso 0.699(7) 1 calc R U P B 1 C29 C 0.0543(9) 0.7323(10) 0.0126(5) 0.054(4) Uani 0.699(7) 1 d D U P B 1 H29 H 0.0185 0.7725 -0.0057 0.065 Uiso 0.699(7) 1 calc R U P B 1 C30 C 0.0923(7) 0.7605(9) 0.0605(5) 0.044(3) Uani 0.699(7) 1 d D U P B 1 H30 H 0.0806 0.8165 0.0755 0.053 Uiso 0.699(7) 1 calc R U P B 1 C31 C 0.2697(5) 1.1196(7) 0.3972(4) 0.038(2) Uani 1 1 d . U . . . C32 C 0.3006(6) 1.2055(8) 0.4142(4) 0.050(2) Uani 1 1 d . U . . . C33 C 0.2843(7) 1.2466(10) 0.4598(5) 0.066(3) Uani 1 1 d . U . . . H33 H 0.3029 1.3051 0.4716 0.079 Uiso 1 1 calc R U . . . C34 C 0.2410(8) 1.1976(10) 0.4851(5) 0.072(3) Uani 1 1 d . U . . . H34 H 0.2284 1.2237 0.5152 0.086 Uiso 1 1 calc R U . . . C35 C 0.2130(7) 1.1091(10) 0.4694(4) 0.059(3) Uani 1 1 d . U . . . H35 H 0.1856 1.0762 0.4902 0.071 Uiso 1 1 calc R U . . . C36 C 0.2253(6) 1.0720(8) 0.4255(4) 0.043(2) Uani 1 1 d . U . . . H36 H 0.2044 1.0146 0.4137 0.052 Uiso 1 1 calc R U . . . N13A N 0.1486(18) 0.7264(16) 0.0886(12) 0.050 Uiso 0.301(7) 1 d G U P B 2 N14A N 0.202(2) 0.7167(19) 0.1305(11) 0.050 Uiso 0.301(7) 1 d G U P B 2 N15A N 0.2384(18) 0.641(2) 0.1277(10) 0.050 Uiso 0.301(7) 1 d G U P B 2 C25A C 0.1492(12) 0.6554(13) 0.0563(9) 0.050 Uiso 0.301(7) 1 d G U P B 2 C26A C 0.2061(12) 0.5989(13) 0.0807(8) 0.050 Uiso 0.301(7) 1 d G U P B 2 C27A C 0.2286(13) 0.5161(14) 0.0613(9) 0.050 Uiso 0.301(7) 1 d G U P B 2 H27A H 0.2676 0.4805 0.0798 0.060 Uiso 0.301(7) 1 calc R U P B 2 C28A C 0.1897(13) 0.4901(14) 0.0129(9) 0.050 Uiso 0.301(7) 1 d G U P B 2 H28A H 0.2059 0.4384 -0.0036 0.060 Uiso 0.301(7) 1 calc R U P B 2 C29A C 0.1289(14) 0.5367(16) -0.0117(8) 0.050 Uiso 0.301(7) 1 d G U P B 2 H29A H 0.0988 0.5136 -0.0421 0.060 Uiso 0.301(7) 1 calc R U P B 2 C30A C 0.1136(13) 0.6205(16) 0.0104(9) 0.050 Uiso 0.301(7) 1 d G U P B 2 H30A H 0.0748 0.6562 -0.0084 0.060 Uiso 0.301(7) 1 calc R U P B 2 O5 O 0.0407(14) 0.8470(16) 0.0346(10) 0.050 Uiso 0.301(7) 1 d . U P B 2 O6 O 0.3086(13) 0.4283(16) 0.0789(9) 0.110(12) Uiso 0.51(3) 1 d . . . C 1 O1 O 0.3705(5) 0.3904(6) 0.2339(4) 0.052(4) Uiso 0.83(2) 1 d . . . B 1 O2 O 0.5460(12) 1.2780(14) 0.2878(9) 0.033(8) Uiso 0.33(3) 1 d . . . A 2 O3 O 0.5256(9) 1.3016(17) 0.3090(10) 0.064(10) Uiso 0.39(4) 1 d D . . A 1 O7 O 0.4647(9) 1.4254(11) 0.3046(6) 0.047(6) Uiso 0.43(2) 1 d . . . A 2 O4 O 0.5906(8) 1.3658(10) 0.3477(6) 0.050 Uiso 0.525(15) 1 d . U . D 2 O8 O 0.5000 1.4449(19) 0.2500 0.050 Uiso 0.38(2) 2 d S U . E 1 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 0.0219(3) 0.0308(3) 0.0285(3) -0.0025(2) 0.0052(2) -0.0031(2) I2 0.0308(3) 0.0218(3) 0.0341(3) 0.0003(2) 0.0087(3) 0.0000(2) I3 0.0266(3) 0.0303(3) 0.0233(3) 0.0006(2) 0.0061(2) -0.0022(2) I4 0.0250(3) 0.0269(3) 0.0299(3) -0.0021(2) 0.0115(2) 0.0017(2) I5 0.0289(3) 0.0370(3) 0.0243(3) 0.0033(2) 0.0079(2) 0.0037(2) I6 0.0261(3) 0.0324(3) 0.0300(3) -0.0009(2) 0.0115(2) 0.0054(2) I7 0.0213(3) 0.0311(3) 0.0340(3) -0.0004(2) 0.0066(2) -0.0035(2) I8 0.0290(3) 0.0231(3) 0.0380(3) 0.0034(2) 0.0114(3) 0.0003(2) Mo1 0.0205(4) 0.0219(4) 0.0228(4) -0.0007(3) 0.0076(3) -0.0016(3) Mo2 0.0204(4) 0.0231(4) 0.0247(4) 0.0011(3) 0.0072(3) 0.0018(3) Mo3 0.0214(4) 0.0244(4) 0.0264(4) 0.0026(3) 0.0095(3) 0.0008(3) Mo4 0.0204(4) 0.0232(4) 0.0243(4) 0.0006(3) 0.0064(3) 0.0009(3) Mo5 0.0216(4) 0.0220(4) 0.0254(4) -0.0017(3) 0.0078(3) -0.0014(3) Mo6 0.0218(4) 0.0243(4) 0.0235(4) -0.0018(3) 0.0068(3) 0.0004(3) Na1A 0.097(8) 0.086(7) 0.104(8) -0.022(6) -0.010(6) -0.018(6) Na1B 0.097(13) 0.086(8) 0.104(7) -0.022(8) -0.010(6) -0.018(6) Na2 0.071(5) 0.056(4) 0.099(6) -0.013(4) 0.015(4) 0.005(4) N1 0.026(4) 0.024(4) 0.029(4) 0.003(3) 0.006(3) -0.006(3) N2 0.035(5) 0.036(4) 0.038(5) -0.002(4) 0.013(4) -0.012(4) N3 0.030(4) 0.033(4) 0.061(6) 0.004(4) 0.012(4) -0.009(3) N4 0.021(4) 0.034(4) 0.038(4) 0.000(3) 0.002(3) 0.001(3) N5 0.039(5) 0.043(5) 0.037(5) -0.006(4) 0.009(4) 0.005(4) N6 0.043(5) 0.034(4) 0.048(5) 0.001(4) 0.004(4) 0.013(4) N7 0.025(4) 0.042(4) 0.039(4) 0.014(3) 0.014(3) 0.003(3) N8 0.038(5) 0.063(5) 0.038(4) 0.009(3) 0.015(3) 0.004(4) N9 0.042(5) 0.068(5) 0.049(4) 0.021(3) 0.024(4) 0.007(4) N10 0.035(5) 0.031(4) 0.030(4) 0.003(3) 0.002(4) 0.005(3) N11 0.041(5) 0.055(6) 0.048(6) -0.005(4) -0.007(4) 0.002(4) N12 0.035(5) 0.055(6) 0.076(7) 0.021(5) -0.010(5) 0.000(4) N13 0.022(5) 0.015(4) 0.026(4) -0.009(3) 0.008(3) -0.009(3) N14 0.056(7) 0.025(5) 0.044(6) -0.013(4) 0.004(5) 0.012(5) N15 0.068(7) 0.028(5) 0.048(6) -0.015(4) 0.007(5) 0.007(5) N16 0.038(4) 0.030(3) 0.031(4) -0.010(3) 0.011(3) 0.001(3) N17 0.043(4) 0.034(4) 0.042(4) -0.009(3) 0.006(3) -0.005(3) N18 0.055(5) 0.043(4) 0.060(5) -0.016(4) 0.007(4) -0.002(4) C1 0.028(5) 0.041(5) 0.029(5) 0.009(4) 0.010(4) 0.003(4) C2 0.033(5) 0.040(5) 0.039(6) 0.001(4) 0.013(4) -0.005(4) C3 0.085(10) 0.050(7) 0.047(7) 0.007(6) 0.032(7) -0.017(6) C4 0.064(8) 0.080(9) 0.039(7) 0.001(6) 0.025(6) -0.010(7) C5 0.045(7) 0.070(8) 0.028(5) 0.002(5) 0.015(5) -0.004(6) C6 0.033(5) 0.046(6) 0.036(5) 0.005(5) 0.012(4) -0.004(4) C7 0.020(4) 0.036(5) 0.037(5) 0.003(4) 0.016(4) -0.008(4) C8 0.034(6) 0.055(7) 0.039(6) 0.004(5) 0.009(5) -0.007(5) C9 0.051(7) 0.077(9) 0.046(7) 0.014(6) 0.004(6) -0.004(6) C10 0.062(8) 0.060(8) 0.062(8) 0.015(7) -0.013(7) 0.003(6) C11 0.052(7) 0.045(6) 0.060(8) 0.012(6) -0.010(6) 0.001(5) C12 0.028(5) 0.048(6) 0.045(6) 0.007(5) 0.009(5) 0.001(4) C13 0.021(4) 0.042(4) 0.046(4) 0.022(3) 0.013(3) 0.009(3) C14 0.040(6) 0.045(5) 0.066(6) 0.013(4) 0.016(4) 0.002(4) C15 0.061(8) 0.055(6) 0.099(8) 0.017(5) 0.035(6) -0.008(5) C16 0.091(10) 0.070(7) 0.111(8) 0.021(6) 0.051(7) -0.009(7) C17 0.062(7) 0.066(6) 0.086(7) 0.034(5) 0.045(6) 0.005(5) C18 0.036(5) 0.063(5) 0.050(5) 0.027(3) 0.021(4) 0.009(4) C19 0.032(6) 0.042(6) 0.064(7) 0.012(5) 0.014(5) -0.004(5) C20 0.033(6) 0.060(7) 0.061(8) 0.037(6) 0.004(5) 0.010(5) C21 0.052(8) 0.057(8) 0.135(15) 0.039(9) -0.019(9) 0.003(7) C22 0.075(10) 0.049(8) 0.152(17) 0.026(10) -0.007(11) 0.024(7) C23 0.065(9) 0.052(8) 0.115(13) 0.002(8) -0.002(9) 0.019(7) C24 0.051(7) 0.048(7) 0.087(10) 0.006(7) 0.017(7) 0.007(6) C25 0.027(5) 0.024(5) 0.027(5) -0.008(4) 0.011(4) -0.014(4) C26 0.051(6) 0.028(5) 0.033(5) -0.011(4) 0.012(4) -0.008(5) C27 0.064(8) 0.050(7) 0.038(6) -0.019(5) 0.015(5) -0.018(6) C28 0.069(9) 0.062(7) 0.049(7) -0.011(6) 0.015(6) -0.013(6) C29 0.056(8) 0.064(7) 0.043(6) -0.007(5) 0.007(6) -0.016(6) C30 0.042(6) 0.046(6) 0.044(6) -0.003(5) 0.007(5) -0.006(5) C31 0.035(4) 0.047(4) 0.031(4) -0.011(3) 0.004(3) 0.011(3) C32 0.053(6) 0.049(5) 0.045(5) -0.018(4) 0.002(4) 0.011(4) C33 0.067(7) 0.079(7) 0.047(5) -0.028(5) -0.001(5) 0.020(5) C34 0.065(7) 0.099(7) 0.049(6) -0.017(5) 0.006(5) 0.030(5) C35 0.048(6) 0.098(7) 0.029(5) -0.011(4) 0.004(4) 0.027(5) C36 0.040(5) 0.058(5) 0.032(4) -0.001(4) 0.010(4) 0.015(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' Na Na 0.0362 0.0249 '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' 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 Mo6 57.14(2) . . ? Mo2 I1 Mo1 57.74(2) . . ? Mo2 I1 Mo6 57.99(2) . . ? Mo1 I2 Mo6 57.41(2) . . ? Mo1 I2 Na1A 95.3(2) . . ? Mo4 I2 Mo1 58.29(2) . . ? Mo4 I2 Mo6 58.01(2) . . ? Mo4 I2 Na1A 149.61(19) . . ? Mo6 I2 Na1A 96.25(19) . . ? Mo1 I3 Mo4 58.44(2) . . ? Mo1 I3 Mo5 58.08(2) . . ? Mo4 I3 Mo5 57.43(2) . . ? Mo1 I4 Mo2 58.07(2) . . ? Mo1 I4 Mo5 58.03(2) . . ? Mo2 I4 Mo5 57.36(2) . . ? Mo2 I5 Mo3 57.92(2) . . ? Mo2 I5 Mo6 58.09(2) . . ? Mo6 I5 Mo3 56.95(2) . . ? Mo3 I6 Mo6 56.89(2) . . ? Mo4 I6 Mo3 58.13(2) . . ? Mo4 I6 Mo6 57.85(2) . . ? Mo3 I7 Mo4 58.00(2) . . ? Mo3 I7 Mo5 58.02(2) . . ? Mo4 I7 Mo5 57.13(2) . . ? Mo2 I8 Na2 96.56(13) . . ? Mo3 I8 Mo2 58.21(2) . . ? Mo3 I8 Mo5 58.29(2) . . ? Mo3 I8 Na2 148.72(14) . . ? Mo5 I8 Mo2 57.42(2) . . ? Mo5 I8 Na2 93.46(14) . . ? I2 Mo1 I1 91.86(3) . . ? I3 Mo1 I1 177.37(4) . . ? I3 Mo1 I2 88.89(3) . . ? I3 Mo1 I4 89.37(3) . . ? I4 Mo1 I1 89.75(3) . . ? I4 Mo1 I2 176.77(4) . . ? Mo2 Mo1 I1 60.71(2) . . ? Mo2 Mo1 I2 121.95(3) . . ? Mo2 Mo1 I3 120.86(3) . . ? Mo2 Mo1 I4 61.28(2) . . ? Mo2 Mo1 Mo4 90.05(3) . . ? Mo2 Mo1 Mo5 59.52(3) . . ? Mo4 Mo1 I1 121.58(3) . . ? Mo4 Mo1 I2 60.59(2) . . ? Mo4 Mo1 I3 60.93(2) . . ? Mo4 Mo1 I4 120.70(3) . . ? Mo5 Mo1 I1 120.23(3) . . ? Mo5 Mo1 I2 119.89(3) . . ? Mo5 Mo1 I3 61.36(2) . . ? Mo5 Mo1 I4 61.42(2) . . ? Mo5 Mo1 Mo4 59.31(3) . . ? Mo6 Mo1 I1 61.43(2) . . ? Mo6 Mo1 I2 61.51(3) . . ? Mo6 Mo1 I3 121.07(3) . . ? Mo6 Mo1 I4 121.71(3) . . ? Mo6 Mo1 Mo2 60.44(3) . . ? Mo6 Mo1 Mo4 60.15(3) . . ? Mo6 Mo1 Mo5 89.44(3) . . ? N1 Mo1 I1 87.78(18) . . ? N1 Mo1 I2 87.43(19) . . ? N1 Mo1 I3 89.74(18) . . ? N1 Mo1 I4 89.83(19) . . ? N1 Mo1 Mo2 135.10(18) . . ? N1 Mo1 Mo4 134.82(18) . . ? N1 Mo1 Mo5 137.37(19) . . ? N1 Mo1 Mo6 133.19(19) . . ? I1 Mo2 I4 89.87(3) . . ? I1 Mo2 I8 176.94(3) . . ? I4 Mo2 I8 91.81(3) . . ? I5 Mo2 I1 88.39(3) . . ? I5 Mo2 I4 176.67(3) . . ? I5 Mo2 I8 89.80(3) . . ? Mo1 Mo2 I1 61.55(2) . . ? Mo1 Mo2 I4 60.65(2) . . ? Mo1 Mo2 I5 120.74(3) . . ? Mo1 Mo2 I8 121.52(3) . . ? Mo1 Mo2 Mo3 90.04(3) . . ? Mo1 Mo2 Mo6 59.51(3) . . ? Mo3 Mo2 I1 120.52(3) . . ? Mo3 Mo2 I4 121.81(3) . . ? Mo3 Mo2 I5 61.51(3) . . ? Mo3 Mo2 I8 60.52(2) . . ? Mo3 Mo2 Mo6 59.15(3) . . ? Mo5 Mo2 I1 121.82(3) . . ? Mo5 Mo2 I4 61.45(3) . . ? Mo5 Mo2 I5 121.87(3) . . ? Mo5 Mo2 I8 61.25(2) . . ? Mo5 Mo2 Mo1 60.27(3) . . ? Mo5 Mo2 Mo3 60.37(3) . . ? Mo5 Mo2 Mo6 89.33(3) . . ? Mo6 Mo2 I1 61.43(2) . . ? Mo6 Mo2 I4 120.16(3) . . ? Mo6 Mo2 I5 61.29(3) . . ? Mo6 Mo2 I8 119.67(3) . . ? N4 Mo2 I1 92.38(19) . . ? N4 Mo2 I4 86.7(2) . . ? N4 Mo2 I5 90.5(2) . . ? N4 Mo2 I8 85.16(19) . . ? N4 Mo2 Mo1 136.1(2) . . ? N4 Mo2 Mo3 133.6(2) . . ? N4 Mo2 Mo5 130.57(19) . . ? N4 Mo2 Mo6 140.1(2) . . ? I6 Mo3 I5 92.66(3) . . ? I7 Mo3 I5 176.97(3) . . ? I7 Mo3 I6 88.79(3) . . ? I8 Mo3 I5 89.69(3) . . ? I8 Mo3 I6 176.27(3) . . ? I8 Mo3 I7 88.72(3) . . ? Mo2 Mo3 I5 60.57(2) . . ? Mo2 Mo3 I6 122.44(3) . . ? Mo2 Mo3 I7 120.68(3) . . ? Mo2 Mo3 I8 61.27(2) . . ? Mo2 Mo3 Mo5 59.35(3) . . ? Mo4 Mo3 I5 121.74(3) . . ? Mo4 Mo3 I6 60.51(2) . . ? Mo4 Mo3 I7 61.28(2) . . ? Mo4 Mo3 I8 120.42(3) . . ? Mo4 Mo3 Mo2 90.01(3) . . ? Mo4 Mo3 Mo5 59.28(3) . . ? Mo5 Mo3 I5 119.92(3) . . ? Mo5 Mo3 I6 119.77(3) . . ? Mo5 Mo3 I7 61.37(3) . . ? Mo5 Mo3 I8 61.18(3) . . ? Mo6 Mo3 I5 61.40(2) . . ? Mo6 Mo3 I6 61.95(3) . . ? Mo6 Mo3 I7 121.62(3) . . ? Mo6 Mo3 I8 121.76(3) . . ? Mo6 Mo3 Mo2 60.50(3) . . ? Mo6 Mo3 Mo4 60.35(3) . . ? Mo6 Mo3 Mo5 89.53(3) . . ? N7 Mo3 I5 85.4(2) . . ? N7 Mo3 I6 87.0(2) . . ? N7 Mo3 I7 92.0(2) . . ? N7 Mo3 I8 90.3(2) . . ? N7 Mo3 Mo2 133.58(19) . . ? N7 Mo3 Mo4 136.23(19) . . ? N7 Mo3 Mo5 139.3(2) . . ? N7 Mo3 Mo6 131.1(2) . . ? I2 Mo4 I3 89.01(3) . . ? I2 Mo4 I7 177.12(3) . . ? I3 Mo4 I7 92.16(3) . . ? I6 Mo4 I2 89.73(3) . . ? I6 Mo4 I3 176.56(3) . . ? I6 Mo4 I7 88.96(3) . . ? Mo1 Mo4 I2 61.12(2) . . ? Mo1 Mo4 I3 60.63(3) . . ? Mo1 Mo4 I6 121.33(3) . . ? Mo1 Mo4 I7 121.72(3) . . ? Mo3 Mo4 I2 120.69(3) . . ? Mo3 Mo4 I3 121.96(3) . . ? Mo3 Mo4 I6 61.37(3) . . ? Mo3 Mo4 I7 60.72(2) . . ? Mo3 Mo4 Mo1 89.85(3) . . ? Mo5 Mo4 I2 121.29(3) . . ? Mo5 Mo4 I3 61.54(3) . . ? Mo5 Mo4 I6 121.77(3) . . ? Mo5 Mo4 I7 61.54(2) . . ? Mo5 Mo4 Mo1 60.19(3) . . ? Mo5 Mo4 Mo3 60.42(3) . . ? Mo5 Mo4 Mo6 89.55(3) . . ? Mo6 Mo4 I2 61.47(2) . . ? Mo6 Mo4 I3 120.08(3) . . ? Mo6 Mo4 I6 61.89(3) . . ? Mo6 Mo4 I7 119.96(3) . . ? Mo6 Mo4 Mo1 59.46(3) . . ? Mo6 Mo4 Mo3 59.24(3) . . ? N10 Mo4 I2 90.4(2) . . ? N10 Mo4 I3 86.0(2) . . ? N10 Mo4 I6 90.9(2) . . ? N10 Mo4 I7 87.1(2) . . ? N10 Mo4 Mo1 134.3(2) . . ? N10 Mo4 Mo3 135.7(2) . . ? N10 Mo4 Mo5 131.6(2) . . ? N10 Mo4 Mo6 138.9(2) . . ? I3 Mo5 I4 88.46(3) . . ? I3 Mo5 I7 91.76(3) . . ? I4 Mo5 I7 177.27(3) . . ? I8 Mo5 I3 177.59(3) . . ? I8 Mo5 I4 91.71(3) . . ? I8 Mo5 I7 87.96(3) . . ? Mo1 Mo5 I3 60.56(2) . . ? Mo1 Mo5 I4 60.55(2) . . ? Mo1 Mo5 I7 121.84(3) . . ? Mo1 Mo5 I8 121.54(3) . . ? Mo1 Mo5 Mo3 89.96(3) . . ? Mo2 Mo5 I3 120.74(3) . . ? Mo2 Mo5 I4 61.19(3) . . ? Mo2 Mo5 I7 120.84(3) . . ? Mo2 Mo5 I8 61.34(2) . . ? Mo2 Mo5 Mo1 60.21(3) . . ? Mo2 Mo5 Mo3 60.28(3) . . ? Mo3 Mo5 I3 121.32(3) . . ? Mo3 Mo5 I4 121.47(3) . . ? Mo3 Mo5 I7 60.61(3) . . ? Mo3 Mo5 I8 60.52(3) . . ? Mo4 Mo5 I3 61.03(3) . . ? Mo4 Mo5 I4 121.01(3) . . ? Mo4 Mo5 I7 61.33(3) . . ? Mo4 Mo5 I8 120.77(3) . . ? Mo4 Mo5 Mo1 60.50(3) . . ? Mo4 Mo5 Mo2 91.15(3) . . ? Mo4 Mo5 Mo3 60.29(3) . . ? N13 Mo5 I3 88.7(3) . . ? N13 Mo5 I4 88.7(4) . . ? N13 Mo5 I7 88.6(4) . . ? N13 Mo5 I8 88.9(3) . . ? N13 Mo5 Mo1 134.9(4) . . ? N13 Mo5 Mo2 134.6(3) . . ? N13 Mo5 Mo3 135.2(4) . . ? N13 Mo5 Mo4 134.3(3) . . ? N14A Mo5 I3 86.3(10) . . ? N14A Mo5 I4 86.1(11) . . ? N14A Mo5 I7 91.2(11) . . ? N14A Mo5 I8 91.3(10) . . ? N14A Mo5 Mo1 131.3(12) . . ? N14A Mo5 Mo2 134.3(9) . . ? N14A Mo5 Mo3 138.7(12) . . ? N14A Mo5 Mo4 134.3(9) . . ? I1 Mo6 I6 177.46(3) . . ? I2 Mo6 I1 91.62(3) . . ? I2 Mo6 I6 88.32(3) . . ? I5 Mo6 I1 87.58(3) . . ? I5 Mo6 I2 177.26(3) . . ? I5 Mo6 I6 92.36(3) . . ? Mo1 Mo6 I1 61.43(3) . . ? Mo1 Mo6 I2 61.08(2) . . ? Mo1 Mo6 I5 120.61(3) . . ? Mo1 Mo6 I6 120.62(3) . . ? Mo1 Mo6 Mo2 60.05(3) . . ? Mo1 Mo6 Mo4 60.39(3) . . ? Mo2 Mo6 I1 60.59(2) . . ? Mo2 Mo6 I2 121.13(3) . . ? Mo2 Mo6 I5 60.61(2) . . ? Mo2 Mo6 I6 121.51(3) . . ? Mo3 Mo6 I1 120.89(3) . . ? Mo3 Mo6 I2 120.90(3) . . ? Mo3 Mo6 I5 61.66(2) . . ? Mo3 Mo6 I6 61.16(3) . . ? Mo3 Mo6 Mo1 91.07(3) . . ? Mo3 Mo6 Mo2 60.35(3) . . ? Mo3 Mo6 Mo4 60.41(3) . . ? Mo4 Mo6 I1 121.82(3) . . ? Mo4 Mo6 I2 60.52(2) . . ? Mo4 Mo6 I5 122.06(3) . . ? Mo4 Mo6 I6 60.26(3) . . ? Mo4 Mo6 Mo2 89.96(3) . . ? N16 Mo6 I1 89.3(2) . . ? N16 Mo6 I2 88.1(2) . . ? N16 Mo6 I5 89.3(2) . . ? N16 Mo6 I6 88.1(2) . . ? N16 Mo6 Mo1 134.5(2) . . ? N16 Mo6 Mo2 136.2(2) . . ? N16 Mo6 Mo3 134.4(2) . . ? N16 Mo6 Mo4 133.8(2) . . ? Na1A Na1A I2 140.9(4) 2_655 . ? N2 Na1A I2 65.3(3) . . ? N2 Na1A Na1A 75.6(4) . 2_655 ? N2 Na1A N17 113.1(4) . . ? N17 Na1A I2 64.0(3) . . ? N17 Na1A Na1A 135.1(6) . 2_655 ? O1 Na1A I2 95.8(5) 1_565 . ? O1 Na1A Na1A 103.5(4) 1_565 2_655 ? O1 Na1A N2 115.4(5) 1_565 . ? O1 Na1A N17 110.4(5) 1_565 . ? O1 Na1A O3 69.5(7) 1_565 2_655 ? O1 Na1A O3 92.5(7) 1_565 . ? O3 Na1A I2 116.1(7) 2_655 . ? O3 Na1A I2 165.5(8) . . ? O3 Na1A Na1A 46.9(6) . 2_655 ? O3 Na1A Na1A 45.0(5) 2_655 2_655 ? O3 Na1A N2 67.0(6) 2_655 . ? O3 Na1A N2 121.1(8) . . ? O3 Na1A N17 179.8(8) 2_655 . ? O3 Na1A N17 102.0(8) . . ? O3 Na1A O3 77.9(10) . 2_655 ? N3 Na1B Na1B 79.9(8) 2_655 2_655 ? N3 Na1B N17 85.9(6) 2_655 . ? N17 Na1B Na1B 154.3(5) . 2_655 ? O2 Na1B Na1B 37.3(8) 2_655 2_655 ? O2 Na1B Na1B 37.3(8) . 2_655 ? O2 Na1B N3 115.1(11) 2_655 2_655 ? O2 Na1B N3 54.7(8) . 2_655 ? O2 Na1B N17 141.0(13) 2_655 . ? O2 Na1B N17 139.7(13) . . ? O2 Na1B O2 72.8(11) 2_655 . ? O2 Na1B O7 91.8(10) 2_655 . ? O2 Na1B O7 73.8(10) . . ? O7 Na1B Na1B 89.6(7) . 2_655 ? O7 Na1B N3 105.5(10) . 2_655 ? O7 Na1B N17 114.9(10) . . ? N5 Na2 I8 62.0(2) . . ? N14 Na2 I8 66.3(3) . . ? N14 Na2 N5 113.3(4) . . ? O1 Na2 I8 112.6(4) . . ? O1 Na2 N5 104.8(4) . . ? O1 Na2 N14 132.9(5) . . ? N2 N1 Mo1 116.8(6) . . ? N2 N1 C1 107.1(7) . . ? C1 N1 Mo1 135.3(6) . . ? N1 N2 Na1A 143.4(6) . . ? N3 N2 Na1A 104.1(6) . . ? N3 N2 N1 110.9(8) . . ? N2 N3 Na1B 103.6(8) . 2_655 ? N2 N3 C2 107.8(7) . . ? C2 N3 Na1B 140.1(8) . 2_655 ? N5 N4 Mo2 115.7(5) . . ? C7 N4 Mo2 135.8(6) . . ? C7 N4 N5 107.8(7) . . ? N4 N5 Na2 145.5(6) . . ? N6 N5 Na2 102.1(6) . . ? N6 N5 N4 110.7(7) . . ? N5 N6 C12 108.1(8) . . ? N8 N7 Mo3 116.5(6) . . ? N8 N7 C13 106.6(8) . . ? C13 N7 Mo3 135.9(7) . . ? N9 N8 N7 112.2(9) . . ? N8 N9 C18 106.0(9) . . ? N11 N10 Mo4 115.6(6) . . ? C19 N10 Mo4 137.7(7) . . ? C19 N10 N11 106.3(8) . . ? N12 N11 N10 110.9(9) . . ? N11 N12 C20 106.7(9) . . ? N14 N13 Mo5 118.7(8) . . ? C25 N13 Mo5 131.8(8) . . ? C25 N13 N14 109.4(9) . . ? N13 N14 Na2 140.8(8) . . ? N15 N14 Na2 109.6(9) . . ? N15 N14 N13 109.5(11) . . ? N14 N15 C26 108.0(10) . . ? N17 N16 Mo6 117.7(6) . . ? N17 N16 C31 109.5(8) . . ? C31 N16 Mo6 132.7(7) . . ? N16 N17 Na1A 139.8(6) . . ? N16 N17 Na1B 152.3(8) . . ? N18 N17 Na1A 110.0(7) . . ? N18 N17 Na1B 98.3(8) . . ? N18 N17 N16 109.3(9) . . ? N17 N18 C32 107.8(9) . . ? N1 C1 C2 105.8(8) . . ? N1 C1 C6 133.4(9) . . ? C6 C1 C2 120.7(9) . . ? N3 C2 C1 108.3(9) . . ? N3 C2 C3 129.9(9) . . ? C3 C2 C1 121.8(10) . . ? C2 C3 H3 121.4 . . ? C4 C3 C2 117.2(11) . . ? C4 C3 H3 121.4 . . ? C3 C4 H4 119.2 . . ? C3 C4 C5 121.6(11) . . ? C5 C4 H4 119.2 . . ? C4 C5 H5 119.3 . . ? C6 C5 C4 121.4(10) . . ? C6 C5 H5 119.3 . . ? C1 C6 C5 117.1(10) . . ? C1 C6 H6 121.5 . . ? C5 C6 H6 121.5 . . ? N4 C7 C8 133.6(9) . . ? N4 C7 C12 106.1(8) . . ? C8 C7 C12 120.2(9) . . ? C7 C8 H8 120.8 . . ? C9 C8 C7 118.5(11) . . ? C9 C8 H8 120.8 . . ? C8 C9 H9 120.7 . . ? C8 C9 C10 118.7(12) . . ? C10 C9 H9 120.7 . . ? C9 C10 H10 118.8 . . ? C11 C10 C9 122.4(11) . . ? C11 C10 H10 118.8 . . ? C10 C11 H11 121.1 . . ? C10 C11 C12 117.8(11) . . ? C12 C11 H11 121.1 . . ? N6 C12 C7 107.3(8) . . ? N6 C12 C11 130.3(10) . . ? C11 C12 C7 122.4(10) . . ? N7 C13 C14 132.7(10) . . ? N7 C13 C18 104.8(10) . . ? C18 C13 C14 122.4(10) . . ? C13 C14 H14 122.0 . . ? C15 C14 C13 116.1(12) . . ? C15 C14 H14 122.0 . . ? C14 C15 H15 118.0 . . ? C16 C15 C14 124.0(15) . . ? C16 C15 H15 118.0 . . ? C15 C16 H16 119.9 . . ? C15 C16 C17 120.1(14) . . ? C17 C16 H16 119.9 . . ? C16 C17 H17 120.6 . . ? C16 C17 C18 118.8(13) . . ? C18 C17 H17 120.6 . . ? N9 C18 C13 110.3(10) . . ? N9 C18 C17 131.1(12) . . ? C13 C18 C17 118.5(12) . . ? N10 C19 C20 108.2(10) . . ? N10 C19 C24 131.6(10) . . ? C20 C19 C24 120.2(11) . . ? N12 C20 C19 107.9(9) . . ? N12 C20 C21 128.8(11) . . ? C19 C20 C21 123.1(13) . . ? C20 C21 H21 121.4 . . ? C22 C21 C20 117.2(13) . . ? C22 C21 H21 121.4 . . ? C21 C22 H22 119.8 . . ? C21 C22 C23 120.5(12) . . ? C23 C22 H22 119.8 . . ? C22 C23 H23 118.8 . . ? C24 C23 C22 122.5(14) . . ? C24 C23 H23 118.8 . . ? C19 C24 H24 121.9 . . ? C23 C24 C19 116.3(12) . . ? C23 C24 H24 121.9 . . ? N13 C25 C26 107.0(9) . . ? N13 C25 C30 136.9(10) . . ? C30 C25 C26 116.0(12) . . ? C25 C26 N15 106.0(9) . . ? C27 C26 N15 126.4(11) . . ? C27 C26 C25 127.6(12) . . ? C26 C27 H27 122.7 . . ? C28 C27 C26 114.7(13) . . ? C28 C27 H27 122.7 . . ? C27 C28 H28 120.3 . . ? C27 C28 C29 119.3(14) . . ? C29 C28 H28 120.3 . . ? C28 C29 H29 117.8 . . ? C30 C29 C28 124.4(15) . . ? C30 C29 H29 117.8 . . ? C25 C30 C29 117.8(13) . . ? C25 C30 H30 121.1 . . ? C29 C30 H30 121.1 . . ? N16 C31 C32 104.1(10) . . ? N16 C31 C36 134.8(9) . . ? C36 C31 C32 121.1(10) . . ? N18 C32 C31 109.2(9) . . ? N18 C32 C33 130.9(12) . . ? C31 C32 C33 119.8(13) . . ? C32 C33 H33 121.9 . . ? C34 C33 C32 116.2(13) . . ? C34 C33 H33 121.9 . . ? C33 C34 H34 118.1 . . ? C33 C34 C35 123.8(13) . . ? C35 C34 H34 118.1 . . ? C34 C35 H35 119.9 . . ? C36 C35 C34 120.2(14) . . ? C36 C35 H35 119.9 . . ? C31 C36 H36 120.7 . . ? C35 C36 C31 118.7(12) . . ? C35 C36 H36 120.7 . . ? C25A N13A N14A 110.3 . . ? N13A N14A Mo5 123.5(13) . . ? N15A N14A Mo5 125.8(14) . . ? N15A N14A N13A 110.6 . . ? N14A N15A C26A 106.2 . . ? N13A C25A C26A 105.1 . . ? N13A C25A C30A 142.2 . . ? C30A C25A C26A 112.7 . . ? C25A C26A N15A 107.8 . . ? C25A C26A C27A 126.3 . . ? C27A C26A N15A 125.9 . . ? C26A C27A H27A 122.3 . . ? C28A C27A C26A 115.3 . . ? C28A C27A H27A 122.3 . . ? C27A C28A H28A 118.8 . . ? C29A C28A C27A 122.4 . . ? C29A C28A H28A 118.8 . . ? C28A C29A H29A 121.7 . . ? C28A C29A C30A 116.6 . . ? C30A C29A H29A 121.7 . . ? C25A C30A C29A 126.1 . . ? C25A C30A H30A 116.9 . . ? C29A C30A H30A 116.9 . . ? Na1A O1 Na2 166.9(6) 1_545 . ? Na1B O2 Na1B 105.4(12) 2_655 . ? Na1A O3 Na1A 88.1(10) . 2_655 ? 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 2.7901(9) . ? I1 Mo2 2.7676(9) . ? I1 Mo6 2.7901(9) . ? I2 Mo1 2.7725(9) . ? I2 Mo4 2.7583(9) . ? I2 Mo6 2.7838(9) . ? I2 Na1A 3.468(13) . ? I3 Mo1 2.7549(9) . ? I3 Mo4 2.7631(10) . ? I3 Mo5 2.7765(9) . ? I4 Mo1 2.7562(9) . ? I4 Mo2 2.7729(10) . ? I4 Mo5 2.7797(9) . ? I5 Mo2 2.7651(10) . ? I5 Mo3 2.7902(9) . ? I5 Mo6 2.7834(9) . ? I6 Mo3 2.7790(9) . ? I6 Mo4 2.7560(10) . ? I6 Mo6 2.7998(9) . ? I7 Mo3 2.7654(9) . ? I7 Mo4 2.7804(9) . ? I7 Mo5 2.7857(9) . ? I8 Mo2 2.7751(9) . ? I8 Mo3 2.7550(9) . ? I8 Mo5 2.7727(9) . ? I8 Na2 3.521(8) . ? Mo1 Mo2 2.6835(10) . ? Mo1 Mo4 2.6937(11) . ? Mo1 Mo5 2.6852(10) . ? Mo1 Mo6 2.6686(11) . ? Mo1 N1 2.211(7) . ? Mo2 Mo3 2.6900(11) . ? Mo2 Mo5 2.6649(10) . ? Mo2 Mo6 2.6939(10) . ? Mo2 N4 2.226(7) . ? Mo3 Mo4 2.6888(10) . ? Mo3 Mo5 2.6923(11) . ? Mo3 Mo6 2.6573(10) . ? Mo3 N7 2.208(8) . ? Mo4 Mo5 2.6614(10) . ? Mo4 Mo6 2.6872(10) . ? Mo4 N10 2.206(7) . ? Mo5 N13 2.231(10) . ? Mo5 N14A 2.106(18) . ? Mo6 N16 2.198(7) . ? Na1A Na1A 3.40(3) 2_655 ? Na1A N2 2.799(15) . ? Na1A N17 2.999(15) . ? Na1A O1 2.343(14) 1_565 ? Na1A O3 2.41(2) . ? Na1A O3 2.49(3) 2_655 ? Na1B Na1B 3.18(4) 2_655 ? Na1B N3 2.93(3) 2_655 ? Na1B N17 2.96(2) . ? Na1B O2 2.00(3) 2_655 ? Na1B O2 2.00(3) . ? Na1B O7 2.48(3) . ? Na2 N5 2.881(11) . ? Na2 N14 2.792(16) . ? Na2 O1 2.398(12) . ? N1 N2 1.370(10) . ? N1 C1 1.383(12) . ? N2 N3 1.314(11) . ? N3 Na1B 2.93(3) 2_655 ? N3 C2 1.372(13) . ? N4 N5 1.361(11) . ? N4 C7 1.361(11) . ? N5 N6 1.314(11) . ? N6 C12 1.367(13) . ? N7 N8 1.362(12) . ? N7 C13 1.370(12) . ? N8 N9 1.304(12) . ? N9 C18 1.346(15) . ? N10 N11 1.363(11) . ? N10 C19 1.361(13) . ? N11 N12 1.338(12) . ? N12 C20 1.373(16) . ? N13 N14 1.372(14) . ? N13 C25 1.331(13) . ? N14 N15 1.292(15) . ? N15 C26 1.419(16) . ? N16 N17 1.360(11) . ? N16 C31 1.378(12) . ? N17 N18 1.336(12) . ? N18 C32 1.361(16) . ? C1 C2 1.403(13) . ? C1 C6 1.387(13) . ? C2 C3 1.401(15) . ? C3 H3 0.9500 . ? C3 C4 1.356(16) . ? C4 H4 0.9500 . ? C4 C5 1.415(16) . ? C5 H5 0.9500 . ? C5 C6 1.389(14) . ? C6 H6 0.9500 . ? C7 C8 1.401(14) . ? C7 C12 1.415(13) . ? C8 H8 0.9500 . ? C8 C9 1.391(14) . ? C9 H9 0.9500 . ? C9 C10 1.474(17) . ? C10 H10 0.9500 . ? C10 C11 1.340(17) . ? C11 H11 0.9500 . ? C11 C12 1.385(14) . ? C13 C14 1.414(15) . ? C13 C18 1.396(15) . ? C14 H14 0.9500 . ? C14 C15 1.380(16) . ? C15 H15 0.9500 . ? C15 C16 1.38(2) . ? C16 H16 0.9500 . ? C16 C17 1.38(2) . ? C17 H17 0.9500 . ? C17 C18 1.440(16) . ? C19 C20 1.377(15) . ? C19 C24 1.432(17) . ? C20 C21 1.400(17) . ? C21 H21 0.9500 . ? C21 C22 1.39(2) . ? C22 H22 0.9500 . ? C22 C23 1.41(2) . ? C23 H23 0.9500 . ? C23 C24 1.396(16) . ? C24 H24 0.9500 . ? C25 C26 1.394(9) . ? C25 C30 1.375(9) . ? C26 C27 1.390(9) . ? C27 H27 0.9500 . ? C27 C28 1.374(9) . ? C28 H28 0.9500 . ? C28 C29 1.391(9) . ? C29 H29 0.9500 . ? C29 C30 1.388(9) . ? C30 H30 0.9500 . ? C31 C32 1.415(15) . ? C31 C36 1.403(15) . ? C32 C33 1.432(16) . ? C33 H33 0.9500 . ? C33 C34 1.35(2) . ? C34 H34 0.9500 . ? C34 C35 1.424(19) . ? C35 H35 0.9500 . ? C35 C36 1.341(15) . ? C36 H36 0.9500 . ? N13A N14A 1.3460 . ? N13A C25A 1.3419 . ? N14A N15A 1.3085 . ? N15A C26A 1.4119 . ? C25A C26A 1.3996 . ? C25A C30A 1.3636 . ? C26A C27A 1.4071 . ? C27A H27A 0.9500 . ? C27A C28A 1.3943 . ? C28A H28A 0.9500 . ? C28A C29A 1.3747 . ? C29A H29A 0.9500 . ? C29A C30A 1.4077 . ? C30A H30A 0.9500 . ? O1 Na1A 2.343(14) 1_545 ? O2 Na1B 2.00(3) 2_655 ? O3 Na1A 2.49(3) 2_655 ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.686 0.314 -0.580 1790.5 991.3 '24 H2O,16 C2H6O'