#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:28:02 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296453 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249423.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_7249423 loop_ _publ_author_name 'Gong, Yuan' 'Liu, Tao' 'Tian, Aixiang' 'Ying, Jun' 'Yang, Mengle' _publ_section_title ; A series of polyoxometalate compounds: syntheses, characterization, electrochemical sensing and photocatalytic properties ; _journal_issue 43 _journal_name_full CrystEngComm _journal_page_first 6155 _journal_page_last 6160 _journal_paper_doi 10.1039/D4CE00897A _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'Mo12 O40 Si, C52 H72 Co2 N16 O8, 4[H2O]' _chemical_formula_sum 'C52 H80 Co2 Mo12 N16 O52 Si' _chemical_formula_weight 3058.55 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2024-04-17 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-04-17 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.0090(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.5361(6) _cell_length_b 15.4564(7) _cell_length_c 23.5236(12) _cell_measurement_reflns_used 8123 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 25.50 _cell_measurement_theta_min 2.64 _cell_volume 4555.2(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1091 _diffrn_reflns_av_unetI/netI 0.0522 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 73378 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 2.177 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.063 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6423 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1014 before and 0.0722 after correction. The Ratio of minimum to maximum transmission is 0.8613. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 2.230 _exptl_crystal_description block _exptl_crystal_F_000 2984 _refine_diff_density_max 0.695 _refine_diff_density_min -1.180 _refine_diff_density_rms 0.112 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 693 _refine_ls_number_reflns 8010 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0697 _refine_ls_R_factor_gt 0.0407 _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^)+(0.0253P)^2^+15.4833P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0788 _refine_ls_wR_factor_ref 0.0937 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5773 _reflns_number_total 8010 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00897a2.cif _cod_data_source_block 1_sq _cod_depositor_comments 'Adding full bibliography for 7249423--7249426.cif.' _cod_database_code 7249423 _shelx_shelxl_version_number 2018/3 _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 At 1.5 times of: All O(H,H) groups 2. Others Fixed Sof: O30(0.5) O27(0.5) O32(0.5) O28(0.5) O31(0.5) O33(0.5) O29(0.5) O5(0.5) O34(0.5) O11(0.5) O2(0.5) O3(0.5) O25(0.5) O21(0.5) O19(0.5) O23(0.5) O17(0.5) O15(0.5) O13(0.5) O20(0.5) O24(0.5) O35(0.5) 3.a Rotating group: O1(H1A,H1B), O6(H6A,H6B) 3.b Ternary CH refined with riding coordinates: C7(H7), C9(H9) 3.c Secondary CH2 refined with riding coordinates: C16(H16A,H16B), C20(H20A,H20B), C13(H13A,H13B), C19(H19A,H19B), C5(H5A,H5B), C21(H21A,H21B), C11(H11A,H11B), C23(H23A,H23B), C3(H3A,H3B), C25(H25A,H25B) 3.d Aromatic/amide H refined with riding coordinates: C4(H4), C6(H6), C10(H10), C14(H14), C18(H18), C22(H22), C24(H24), C15(H15), C2(H2), C17(H17) ; _shelx_res_file ; TITL 1_a.res in P2(1)/n 1_sq.res created by SHELXL-2018/3 at 12:03:02 on 17-Apr-2024 REM Old TITL 1 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.232, Rweak 0.015, Alpha 0.044, Orientation as input REM Formula found by SHELXT: C90 N26 O4 Si Co4 Mo10 CELL 0.71073 12.5361 15.4564 23.5236 90 92.009 90 ZERR 2 0.0006 0.0007 0.0012 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Co Mo N O Si UNIT 104 160 4 24 32 104 2 L.S. 5 0 25 PLAN 4 TEMP 23 CONF MORE -1 BOND $H ABIN fmap 2 53 acta SHEL 999 0.84 REM REM REM WGHT 0.025300 15.483300 FVAR 0.23950 MO1 4 0.267400 0.997310 0.579789 11.00000 0.04013 0.03872 = 0.03898 -0.00192 0.00643 0.00211 MO4 4 0.336813 1.185870 0.503636 11.00000 0.04299 0.03499 = 0.03734 -0.00124 -0.00193 0.00826 MO6 4 0.247996 0.999618 0.429323 11.00000 0.03687 0.03438 = 0.05194 0.00911 -0.00581 0.00018 MO3 4 0.407185 0.804299 0.555630 11.00000 0.06993 0.02889 = 0.03958 0.01257 -0.01232 -0.01642 MO2 4 0.430751 0.830607 0.407430 11.00000 0.07439 0.03753 = 0.04347 -0.01971 0.01225 -0.01995 MO5 4 0.521090 0.962028 0.648424 11.00000 0.10208 0.03672 = 0.02322 0.00618 0.00722 0.01071 CO07 3 0.494304 0.496148 0.701435 11.00000 0.02859 0.01598 = 0.03605 -0.00012 -0.00302 -0.00234 SI08 7 0.500000 1.000000 0.500000 10.50000 0.03871 0.02069 = 0.02055 -0.00089 0.00003 -0.00153 O1 6 0.401574 0.551897 0.634547 11.00000 0.06316 0.02937 = 0.05842 0.01335 -0.00927 -0.00199 AFIX 7 H1A 2 0.428844 0.600248 0.625317 11.00000 -1.50000 H1B 2 0.340284 0.565077 0.646557 11.00000 -1.50000 AFIX 0 N1 5 0.877483 0.091233 0.800656 11.00000 0.03781 0.02598 = 0.03967 -0.00260 -0.00109 0.00694 O4 6 0.387690 0.749591 0.366439 11.00000 0.07941 0.04367 = 0.04950 -0.02292 -0.01452 -0.00073 N4 5 0.566188 0.412670 0.763131 11.00000 0.03242 0.02098 = 0.04060 -0.00208 0.00001 0.00180 O6 6 0.571024 0.430833 0.637398 11.00000 0.04924 0.02841 = 0.06420 -0.00565 0.00502 0.00013 AFIX 7 H6A 2 0.603353 0.385882 0.651208 11.00000 -1.50000 H6B 2 0.610435 0.480972 0.640749 11.00000 -1.50000 AFIX 0 N6 5 0.580545 0.314966 0.829929 11.00000 0.03963 0.02397 = 0.03195 -0.00373 0.00207 0.00445 N8 5 0.138492 0.905277 0.796959 11.00000 0.03836 0.02158 = 0.03868 0.00014 -0.00019 0.00582 N2 5 0.649926 0.357862 0.749698 11.00000 0.03222 0.02424 = 0.04016 0.00006 0.00006 0.00762 N5 5 0.434219 0.579234 0.761284 11.00000 0.03060 0.01963 = 0.04775 -0.00252 -0.00618 0.00489 N3 5 0.362089 0.644324 0.745678 11.00000 0.03454 0.02415 = 0.05074 -0.00065 -0.00581 0.00862 O8 6 0.209043 0.977889 0.500301 11.00000 0.12498 0.04497 = 0.04277 0.00721 -0.01383 -0.03046 O10 6 0.263132 1.124435 0.450737 11.00000 0.11996 0.04539 = 0.03960 0.00480 -0.01098 -0.03027 N7 5 0.423154 0.667865 0.833141 11.00000 0.03610 0.02484 = 0.03811 -0.00024 -0.00434 0.00646 O12 6 0.271233 1.111124 0.563308 11.00000 0.11364 0.04350 = 0.04026 0.00458 -0.00862 -0.02417 O14 6 0.521981 0.949846 0.717365 11.00000 0.08257 0.08115 = 0.02394 0.00429 -0.00345 0.01014 O16 6 0.133007 1.005674 0.393803 11.00000 0.07937 0.07288 = 0.08171 0.02867 -0.05424 -0.03373 C1 1 0.655981 0.300068 0.790696 11.00000 0.02971 0.02490 = 0.03297 -0.00175 -0.00204 0.00201 O18 6 0.260066 1.272007 0.511861 11.00000 0.13570 0.04639 = 0.06722 0.00278 0.01364 0.04696 C4 1 0.527606 0.385171 0.810493 11.00000 0.03563 0.02237 = 0.03990 -0.00442 0.00055 0.00519 AFIX 43 H4 2 0.470804 0.410770 0.828535 11.00000 -1.20000 AFIX 0 O30 6 0.501325 0.865764 0.613075 10.50000 0.04060 0.03242 = 0.03513 0.00055 0.00208 0.00469 O22 6 0.154541 0.987619 0.613481 11.00000 0.08006 0.07775 = 0.08448 -0.02377 0.05139 -0.03021 O27 6 0.384319 1.003719 0.625455 10.50000 0.04786 0.03446 = 0.02409 0.01273 0.00569 -0.00802 O26 6 0.374386 0.711827 0.584361 11.00000 0.06758 0.04524 = 0.11244 0.03855 -0.00036 -0.00934 C6 1 0.469013 0.596250 0.812721 11.00000 0.03427 0.02607 = 0.04277 -0.00065 -0.00054 0.00387 AFIX 43 H6 2 0.519323 0.563059 0.832882 11.00000 -1.20000 AFIX 0 C8 1 0.357225 0.696069 0.789345 11.00000 0.03509 0.02033 = 0.04750 -0.00012 0.00154 0.00497 O32 6 0.269915 0.887104 0.397955 10.50000 0.04580 0.03735 = 0.04334 -0.00812 -0.00642 -0.00858 C10 1 0.210967 0.901983 0.757015 11.00000 0.03854 0.02481 = 0.05119 0.01089 0.00434 0.00336 AFIX 43 H10 2 0.212450 0.946663 0.730575 11.00000 -1.20000 AFIX 0 C12 1 0.284473 0.770618 0.791931 11.00000 0.03130 0.02585 = 0.04780 0.00133 -0.00227 0.00695 O7 6 0.659704 0.923998 0.903552 11.00000 0.07505 0.07496 = 0.10701 -0.01004 -0.01304 -0.02370 C14 1 0.140557 0.841842 0.835250 11.00000 0.06135 0.04593 = 0.05368 0.01934 0.02511 0.01893 AFIX 43 H14 2 0.091273 0.843515 0.863873 11.00000 -1.20000 AFIX 0 C16 1 0.452188 0.709008 0.887684 11.00000 0.05525 0.04278 = 0.03536 -0.00221 -0.00015 0.00456 AFIX 23 H16A 2 0.460640 0.664793 0.916757 11.00000 -1.20000 H16B 2 0.394878 0.747152 0.898468 11.00000 -1.20000 AFIX 0 O28 6 0.554374 0.818171 0.430873 10.50000 0.03516 0.02763 = 0.03373 -0.00880 0.00235 -0.00209 C18 1 0.882393 0.156223 0.837231 11.00000 0.06256 0.05524 = 0.06889 -0.02953 -0.03370 0.03361 AFIX 43 H18 2 0.935471 0.155236 0.865853 11.00000 -1.20000 AFIX 0 C20 1 0.551945 0.262951 0.879837 11.00000 0.06604 0.04163 = 0.03377 0.00653 0.00614 0.00277 AFIX 23 H20A 2 0.500447 0.294829 0.901443 11.00000 -1.20000 H20B 2 0.615233 0.254570 0.904125 11.00000 -1.20000 AFIX 0 C22 1 0.726300 0.160099 0.756804 11.00000 0.05696 0.04715 = 0.04795 -0.01908 -0.02134 0.01730 AFIX 43 H22 2 0.672646 0.158957 0.728491 11.00000 -1.20000 AFIX 0 C24 1 0.283669 0.836058 0.752802 11.00000 0.03961 0.03779 = 0.04685 0.00703 0.00985 0.00786 AFIX 43 H24 2 0.331870 0.835912 0.723637 11.00000 -1.20000 AFIX 0 C26 1 0.732846 0.227709 0.793948 11.00000 0.03559 0.02866 = 0.03610 0.00020 0.00158 0.00954 C13 1 0.546516 0.833650 0.841918 11.00000 0.04857 0.06721 = 0.05283 0.00083 -0.00759 -0.00960 AFIX 23 H13A 2 0.482970 0.867551 0.848395 11.00000 -1.20000 H13B 2 0.540235 0.809799 0.803807 11.00000 -1.20000 AFIX 0 O31 6 0.314647 0.881039 0.559073 10.50000 0.03395 0.02748 = 0.04113 0.00746 -0.01024 -0.00558 O33 6 0.385083 0.760401 0.480659 10.50000 0.04389 0.01789 = 0.04060 -0.00800 -0.00722 -0.01283 C7 1 0.505471 0.175433 0.864111 11.00000 0.05708 0.03824 = 0.04567 0.00449 0.01392 0.00312 AFIX 13 H7 2 0.564967 0.138188 0.853706 11.00000 -1.20000 AFIX 0 O9 6 0.331590 0.052849 0.851024 11.00000 0.08057 0.09931 = 0.14217 -0.00517 0.02088 -0.02202 C15 1 0.211688 0.773751 0.834871 11.00000 0.06401 0.04718 = 0.05638 0.02652 0.01712 0.02843 AFIX 43 H15 2 0.210807 0.731065 0.862713 11.00000 -1.20000 AFIX 0 C2 1 0.799296 0.093250 0.761168 11.00000 0.05352 0.03628 = 0.05147 -0.01734 -0.01510 0.01814 AFIX 43 H2 2 0.793386 0.047779 0.735358 11.00000 -1.20000 AFIX 0 O29 6 0.637603 0.953403 0.617750 10.50000 0.05732 0.03642 = 0.01972 0.00519 -0.00166 0.00838 O5 6 0.428552 0.975972 0.439947 10.50000 0.03879 0.02102 = 0.02191 0.00285 -0.00065 -0.00281 O34 6 0.488954 0.913344 0.370198 10.50000 0.04994 0.04785 = 0.03047 -0.00724 -0.00423 -0.00474 C17 1 0.812340 0.225881 0.835092 11.00000 0.06199 0.04605 = 0.07112 -0.03216 -0.02788 0.02536 AFIX 43 H17 2 0.819511 0.270674 0.861344 11.00000 -1.20000 AFIX 0 O11 6 0.504482 0.894037 0.491879 10.50000 0.03525 0.00684 = 0.02570 0.00363 0.00573 0.00214 C9 1 0.554508 0.760431 0.884895 11.00000 0.03670 0.05380 = 0.04875 -0.01144 -0.00014 0.01247 AFIX 13 H9 2 0.611424 0.721186 0.873637 11.00000 -1.20000 AFIX 0 O2 6 0.446892 1.200712 0.459616 10.50000 0.03866 0.03522 = 0.04341 0.00906 -0.00238 -0.00176 O3 6 0.434289 0.955745 0.552550 10.50000 0.03471 0.02837 = 0.01977 0.01010 0.00095 -0.00272 O25 6 0.385729 1.034170 0.503005 10.50000 0.02770 0.01711 = 0.03031 0.00401 0.00056 0.00368 C19 1 0.678683 0.855510 0.942432 11.00000 0.07670 0.09517 = 0.06366 -0.02602 -0.01549 -0.00852 AFIX 23 H19A 2 0.692899 0.878927 0.980198 11.00000 -1.20000 H19B 2 0.741015 0.823119 0.931543 11.00000 -1.20000 AFIX 0 C5 1 0.584528 0.796668 0.943351 11.00000 0.07404 0.08280 = 0.04935 -0.02117 -0.00269 -0.00871 AFIX 23 H5A 2 0.524132 0.828134 0.957658 11.00000 -1.20000 H5B 2 0.600292 0.749135 0.969227 11.00000 -1.20000 AFIX 0 C21 1 0.397071 0.047980 0.898750 11.00000 0.10535 0.05173 = 0.07763 0.01657 0.01371 -0.01835 AFIX 23 H21A 2 0.450743 0.003966 0.892908 11.00000 -1.20000 H21B 2 0.355107 0.029762 0.930486 11.00000 -1.20000 AFIX 0 C11 1 0.644427 0.891825 0.846811 11.00000 0.06930 0.09935 = 0.07921 0.01651 -0.00208 -0.01993 AFIX 23 H11A 2 0.707029 0.859420 0.836348 11.00000 -1.20000 H11B 2 0.635714 0.940031 0.820657 11.00000 -1.20000 AFIX 0 C23 1 0.424819 0.174042 0.815041 11.00000 0.07028 0.05646 = 0.12302 -0.00382 -0.02211 -0.00266 AFIX 23 H23A 2 0.458050 0.195296 0.781136 11.00000 -1.20000 H23B 2 0.366288 0.212555 0.823340 11.00000 -1.20000 AFIX 0 C3 1 0.453657 0.133712 0.914547 11.00000 0.15582 0.06480 = 0.07054 0.00943 0.04453 -0.01485 AFIX 23 H3A 2 0.402070 0.173556 0.929711 11.00000 -1.20000 H3B 2 0.507835 0.122739 0.944120 11.00000 -1.20000 AFIX 0 C25 1 0.381308 0.084019 0.803715 11.00000 0.05664 0.08210 = 0.12870 -0.01342 -0.00631 -0.01194 AFIX 23 H25A 2 0.330656 0.085648 0.771601 11.00000 -1.20000 H25B 2 0.439215 0.045611 0.794198 11.00000 -1.20000 AFIX 0 O21 6 0.449714 0.906238 0.341637 10.50000 0.04992 0.03140 = 0.02829 -0.00730 -0.00311 -0.00489 O19 6 0.680891 0.958154 0.646304 10.50000 0.05049 0.03815 = 0.02511 0.00665 -0.01473 -0.00726 O23 6 0.432350 1.249421 0.458478 10.50000 0.05063 0.02989 = 0.04064 0.00814 -0.00880 -0.00007 O17 6 0.372847 0.810619 0.482288 10.50000 0.05282 0.01421 = 0.04300 -0.00243 -0.00380 -0.00470 O15 6 0.570224 0.770840 0.428820 10.50000 0.06023 0.02060 = 0.04205 -0.00495 0.00735 0.00613 O13 6 0.314542 0.898507 0.426088 10.50000 0.04146 0.03013 = 0.02750 -0.00912 -0.00490 -0.00219 O20 6 0.463471 0.846988 0.634209 10.50000 0.04686 0.03403 = 0.03020 0.00555 0.00356 0.00178 O24 6 0.347146 0.987836 0.647310 10.50000 0.06188 0.03122 = 0.02944 0.00685 0.01536 -0.00360 O35 6 0.272974 0.861353 0.579205 10.50000 0.04536 0.02792 = 0.05721 0.01327 0.01140 -0.00767 HKLF 4 REM 1_a.res in P2(1)/n REM wR2 = 0.0937, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM R1 = 0.0407 for 5773 Fo > 4sig(Fo) and 0.0697 for all 8010 data REM 693 parameters refined using 0 restraints END WGHT 0.0253 15.4838 REM Highest difference peak 0.695, deepest hole -1.180, 1-sigma level 0.112 Q1 1 0.2585 1.0530 0.4446 11.00000 0.05 0.70 Q2 1 0.4733 0.0542 0.9194 11.00000 0.05 0.63 Q3 1 0.4761 0.9320 0.6396 11.00000 0.05 0.61 Q4 1 0.2376 0.8397 0.5996 11.00000 0.05 0.61 ; _shelx_res_checksum 11267 _shelx_hkl_file ; 2 0 0 689.73 37.50 -2 0 0 678.33 37.30 -3 0 0 -24.00 5.80 -3 0 0 -8.10 10.60 -4 0 0 1661.33 88.69 -4 0 0 1709.43 95.09 -5 0 0 1.30 10.90 -5 0 0 -10.30 10.20 6 0 0 935.21 40.30 -6 0 0 853.61 62.39 -6 0 0 845.62 69.29 -7 0 0 -20.60 17.20 -7 0 0 -34.00 18.50 -8 0 0 1015.80 77.39 -8 0 0 1083.09 87.69 -9 0 0 1.40 19.90 -9 0 0 -23.60 20.70 -10 0 0 450.15 62.59 -10 0 0 401.06 66.19 -11 0 0 -47.80 17.80 -11 0 0 -25.20 28.20 -12 0 0 1078.09 123.59 -12 0 0 1273.77 101.59 -13 0 0 -14.50 23.00 -14 0 0 4.80 32.60 -15 0 0 47.50 40.90 -16 0 0 46.70 43.30 -15 1 0 126.09 54.99 -14 1 0 11.40 34.70 -13 1 0 -17.00 14.80 -12 1 0 42.90 25.10 -11 1 0 112.29 40.70 -10 1 0 15.80 24.00 -10 1 0 25.30 22.90 10 -1 0 0.70 3.00 10 -1 0 7.30 3.40 -9 1 0 -35.00 15.80 -9 1 0 26.80 24.40 9 -1 0 5.80 4.30 9 -1 0 -1.50 4.60 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11.54 0.00 14 6 3 -0.04 0.00 -13 9 3 -0.44 0.00 -12 11 3 -1.21 0.00 -3 18 3 0.02 0.00 3 18 3 1.04 0.00 -2 0 4 21.14 0.00 -1 1 4 41.08 0.00 -13 9 4 -1.02 0.00 7 16 4 -1.19 0.00 -3 18 4 -1.41 0.00 0 1 5 14.91 0.00 1 1 5 -8.29 0.00 -14 6 5 2.09 0.00 11 12 5 -1.36 0.00 -7 16 5 -1.32 0.00 7 16 5 0.29 0.00 5 17 5 -1.19 0.00 -2 18 5 -1.51 0.00 2 18 5 -0.61 0.00 2 0 6 14.12 0.00 6 0 6 -1.49 0.00 2 1 6 -6.94 0.00 -2 2 6 8.18 0.00 2 2 6 4.33 0.00 14 5 6 -0.83 0.00 13 8 6 1.61 0.00 12 10 6 -0.59 0.00 -11 12 6 1.04 0.00 10 13 6 -0.66 0.00 8 15 6 0.44 0.00 -7 16 6 -0.37 0.00 -5 17 6 0.15 0.00 -1 18 6 -0.22 0.00 0 18 6 -0.72 0.00 1 18 6 0.01 0.00 2 1 7 2.13 0.00 -2 3 7 2.90 0.00 14 4 7 0.17 0.00 -14 5 7 0.38 0.00 9 14 7 -0.93 0.00 -8 15 7 -1.92 0.00 14 3 8 -0.54 0.00 13 7 8 0.46 0.00 -13 8 8 0.11 0.00 -12 10 8 0.18 0.00 -9 14 8 -0.40 0.00 6 16 8 -1.71 0.00 -4 17 8 0.38 0.00 4 17 8 -1.56 0.00 14 1 9 1.37 0.00 -14 4 9 -1.63 0.00 12 9 9 -0.46 0.00 -6 16 9 1.53 0.00 3 17 9 -1.56 0.00 -14 3 10 -1.18 0.00 13 6 10 -0.34 0.00 -13 7 10 -1.05 0.00 -11 11 10 -0.46 0.00 9 13 10 0.32 0.00 8 14 10 0.55 0.00 -7 15 10 1.17 0.00 5 16 10 -2.18 0.00 -3 17 10 -0.07 0.00 2 17 10 0.14 0.00 -14 1 11 -1.64 0.00 13 5 11 0.36 0.00 12 8 11 0.09 0.00 11 10 11 1.74 0.00 -10 12 11 0.43 0.00 -9 13 11 0.97 0.00 -8 14 11 1.14 0.00 -5 16 11 -0.28 0.00 -1 17 11 -1.13 0.00 0 17 11 -0.87 0.00 1 17 11 -0.75 0.00 12 7 12 -0.15 0.00 -11 10 12 0.29 0.00 10 11 12 -0.20 0.00 -4 16 12 0.66 0.00 13 0 13 -0.21 0.00 13 1 13 -0.30 0.00 13 2 13 0.39 0.00 -10 11 13 -0.48 0.00 5 15 13 -1.01 0.00 -3 16 13 1.10 0.00 -13 3 14 -0.66 0.00 -12 7 14 -0.37 0.00 11 8 14 1.60 0.00 -11 9 14 1.39 0.00 6 14 14 0.30 0.00 -5 15 14 0.25 0.00 -1 16 14 -0.59 0.00 0 16 14 -0.31 0.00 1 16 14 -0.20 0.00 -13 0 15 -0.56 0.00 12 4 15 -1.01 0.00 -12 6 15 1.60 0.00 11 7 15 1.76 0.00 10 9 15 -0.19 0.00 -10 10 15 0.57 0.00 -6 14 15 -0.18 0.00 -4 15 15 1.88 0.00 12 0 16 -1.63 0.00 12 1 16 -0.20 0.00 -12 5 16 1.33 0.00 11 6 16 1.24 0.00 9 10 16 -1.31 0.00 6 13 16 0.61 0.00 -5 14 16 -2.31 0.00 -2 15 16 -0.78 0.00 2 15 16 -0.01 0.00 -12 3 17 -0.14 0.00 -9 10 17 0.36 0.00 -6 13 17 -0.50 0.00 -4 14 17 0.11 0.00 11 2 18 0.92 0.00 7 11 18 0.42 0.00 -5 13 18 -0.03 0.00 -2 14 18 0.02 0.00 1 14 18 -0.14 0.00 2 14 18 -0.67 0.00 10 5 19 0.23 0.00 8 9 19 0.32 0.00 -7 11 19 -0.03 0.00 5 12 19 -0.62 0.00 3 13 19 0.65 0.00 10 2 20 -0.01 0.00 -10 5 20 0.10 0.00 9 6 20 -1.02 0.00 8 8 20 -0.65 0.00 -8 9 20 0.12 0.00 -7 10 20 -0.15 0.00 -6 11 20 -0.98 0.00 -1 13 20 0.46 0.00 0 13 20 0.94 0.00 -10 3 21 -0.29 0.00 9 4 21 -0.91 0.00 -9 6 21 -0.36 0.00 -8 8 21 0.22 0.00 -5 11 21 -0.01 0.00 4 11 21 0.31 0.00 2 12 21 -0.15 0.00 8 5 22 0.01 0.00 7 7 22 0.02 0.00 -7 8 22 0.26 0.00 -5 10 22 -1.59 0.00 -3 11 22 -1.30 0.00 2 11 22 -0.35 0.00 -9 0 23 0.36 0.00 -9 1 23 -1.16 0.00 -9 2 23 -0.06 0.00 8 2 23 0.12 0.00 -8 5 23 0.36 0.00 -7 7 23 0.26 0.00 6 7 23 1.84 0.00 -6 8 23 -0.37 0.00 -5 9 23 -1.15 0.00 4 9 23 1.09 0.00 -8 2 24 0.94 0.00 7 3 24 0.16 0.00 -7 5 24 1.88 0.00 5 7 24 0.93 0.00 -5 8 24 -1.64 0.00 4 8 24 0.28 0.00 -3 9 24 -0.45 0.00 2 9 24 0.01 0.00 -7 2 25 -0.06 0.00 -7 3 25 0.69 0.00 6 3 25 0.04 0.00 -6 5 25 1.56 0.00 5 5 25 -0.10 0.00 -3 8 25 0.28 0.00 2 8 25 -0.56 0.00 -6 1 26 -0.74 0.00 5 1 26 -0.69 0.00 -6 2 26 0.59 0.00 5 2 26 -0.03 0.00 -5 4 26 -0.19 0.00 -1 7 26 0.16 0.00 0 7 26 0.54 0.00 1 7 26 0.52 0.00 -4 3 27 -0.51 0.00 3 3 27 1.00 0.00 -3 4 27 0.48 0.00 2 4 27 0.94 0.00 -2 5 27 1.08 0.00 -1 5 27 0.64 0.00 0 5 27 1.83 0.00 1 5 27 1.18 0.00 -2 0 28 -0.02 0.00 0 0 28 -1.03 0.00 -2 1 28 0.71 0.00 -1 1 28 -0.34 0.00 0 1 28 0.51 0.00 1 1 28 -0.40 0.00 -1 2 28 1.27 0.00 0 2 28 -0.30 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 140621) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 152 40 ' ' 2 0.005 0.084 0.487 15 3 ' ' 3 -0.006 0.910 0.514 15 3 ' ' 4 0.500 0.500 0.500 152 40 ' ' 5 0.494 0.584 0.013 15 3 ' ' 6 0.506 0.410 0.986 15 3 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 1 0 2.092 0 2 0 2.636 4 2 0 7.032 0 4 0 5.277 0 6 0 7.929 -1 0 1 1.815 1 0 1 1.868 -4 1 1 6.675 0 1 1 1.577 -4 3 1 7.654 -2 3 1 5.178 4 4 1 8.467 0 5 1 6.658 -2 0 2 3.632 0 0 2 1.732 2 0 2 3.739 -1 1 2 2.680 1 1 2 2.753 -3 2 2 5.765 -2 2 2 4.489 2 2 2 4.577 1 3 2 4.637 3 0 3 5.613 -2 2 3 4.871 -1 2 3 4.008 1 2 3 4.081 -2 0 4 4.672 -1 1 4 4.001 0 1 5 4.531 1 1 5 4.866 2 0 6 6.237 2 1 6 6.376 -2 2 6 6.597 2 2 6 6.776 2 1 7 7.120 -2 3 7 7.870 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 1 P 1 21/n 1 R = 0.05 CELL 12.5361 15.4564 23.5236 90.00 92.01 90.00 SPGR P21/n # Solvent Accessible Volume = 361 # Electrons Found in S.A.V. = 90 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.029 0.086 0.025 ! 3.04 eA-3 C102 1.000 0.891 0.514 ! 2.11 eA-3 C103 0.182 0.950 0.065 ! 1.63 eA-3 Q104 0.817 0.030 0.042 ! 1.52 eA-3 Q105 0.183 0.970 0.958 ! 1.52 eA-3 C106 0.688 0.532 0.519 ! 1.39 eA-3 Q107 0.256 0.955 0.028 ! 1.32 eA-3 C108 0.616 0.550 0.462 ! 1.24 eA-3 Q109 0.762 0.450 0.944 ! 1.20 eA-3 Q110 0.043 0.532 0.150 ! 1.20 eA-3 Q111 0.529 0.518 0.460 ! 1.06 eA-3 Q112 0.981 0.572 0.139 ! 1.00 eA-3 Q113 0.702 0.059 0.425 ! 0.98 eA-3 Q114 0.235 0.504 0.906 ! 0.92 eA-3 Q115 0.985 1.004 0.196 ! 0.91 eA-3 Q116 0.495 0.482 0.724 ! 0.90 eA-3 Q117 1.000 0.467 0.148 ! 0.90 eA-3 Q118 0.064 1.002 0.033 ! 0.89 eA-3 Q119 0.241 0.984 0.441 ! 0.88 eA-3 Q120 0.238 0.848 0.600 ! 0.87 eA-3 Q121 0.584 0.956 0.133 ! 0.82 eA-3 Q122 0.125 0.014 0.439 ! 0.80 eA-3 Q123 0.420 0.204 0.857 ! 0.79 eA-3 Q124 0.047 0.488 0.407 ! 0.79 eA-3 Q125 0.470 0.053 0.926 ! 0.78 eA-3 Q126 0.488 0.046 0.898 ! 0.77 eA-3 Q127 0.998 0.076 0.106 ! 0.76 eA-3 Q128 0.215 0.298 0.516 ! 0.76 eA-3 Q129 0.030 0.406 0.035 ! 0.75 eA-3 Q130 0.638 0.582 0.497 ! 0.74 eA-3 Q131 0.332 0.189 0.507 ! 0.74 eA-3 Q132 0.544 0.557 0.044 ! 0.72 eA-3 Q133 0.513 0.501 0.851 ! 0.72 eA-3 Q134 0.597 0.296 0.931 ! 0.72 eA-3 Q135 0.408 0.609 0.000 ! 0.72 eA-3 Q136 0.225 0.375 0.724 ! 0.72 eA-3 Q137 0.830 0.189 0.509 ! 0.72 eA-3 Q138 0.418 0.486 0.006 ! 0.71 eA-3 Q139 0.731 0.107 0.949 ! 0.71 eA-3 Q140 0.566 0.957 0.320 ! 0.70 eA-3 Q141 0.325 0.501 0.006 ! 0.69 eA-3 Q142 0.893 0.330 0.061 ! 0.69 eA-3 Q143 0.622 0.846 0.834 ! 0.69 eA-3 Q144 0.183 0.032 0.611 ! 0.68 eA-3 Q145 0.404 0.670 0.946 ! 0.68 eA-3 Q146 0.820 0.017 0.483 ! 0.68 eA-3 Q147 0.100 0.471 0.491 ! 0.68 eA-3 Q148 0.452 0.907 0.587 ! 0.68 eA-3 Q149 0.721 0.062 0.925 ! 0.68 eA-3 Q150 0.245 0.095 0.572 ! 0.67 eA-3 Q151 0.719 0.886 0.888 ! 0.67 eA-3 Q152 0.534 0.470 0.977 ! 0.66 eA-3 Q153 0.111 0.859 0.024 ! 0.65 eA-3 C154 0.504 0.445 0.478 ! 0.65 eA-3 Q155 0.456 0.706 0.562 ! 0.65 eA-3 Q156 0.653 0.963 0.109 ! 0.64 eA-3 Q157 0.531 0.454 0.559 ! 0.64 eA-3 Q158 0.487 0.877 0.224 ! 0.64 eA-3 Q159 0.393 0.731 0.525 ! 0.64 eA-3 Q160 0.033 0.725 0.406 ! 0.64 eA-3 Q161 0.422 0.398 0.580 ! 0.64 eA-3 Q162 0.014 0.094 0.737 ! 0.64 eA-3 Q163 0.906 0.657 0.539 ! 0.63 eA-3 Q164 0.373 0.050 0.935 ! 0.63 eA-3 Q165 0.762 0.786 0.466 ! 0.63 eA-3 Q166 0.950 0.082 0.947 ! 0.62 eA-3 Q167 0.563 0.746 0.567 ! 0.62 eA-3 Q168 0.963 0.312 0.501 ! 0.62 eA-3 Q169 0.172 0.763 0.003 ! 0.61 eA-3 Q170 0.654 0.329 0.008 ! 0.61 eA-3 Q171 0.132 0.186 0.903 ! 0.61 eA-3 Q172 0.323 0.532 0.131 ! 0.61 eA-3 Q173 0.486 0.392 0.294 ! 0.60 eA-3 Q174 0.031 0.480 0.455 ! 0.60 eA-3 C175 0.672 0.065 0.975 ! 0.60 eA-3 Q176 0.326 0.052 0.841 ! 0.60 eA-3 Q177 0.530 0.076 0.978 ! 0.60 eA-3 Q178 0.938 0.828 0.490 ! 0.60 eA-3 Q179 0.422 0.544 0.558 ! 0.60 eA-3 Q180 0.594 0.392 0.448 ! 0.60 eA-3 Q181 0.224 0.216 0.243 ! 0.59 eA-3 Q182 0.514 0.487 0.014 ! 0.59 eA-3 Q183 0.445 0.563 0.728 ! 0.59 eA-3 Q184 0.488 0.328 0.345 ! 0.59 eA-3 Q185 0.491 0.129 0.640 ! 0.59 eA-3 Q186 0.419 0.170 0.661 ! 0.59 eA-3 Q187 0.108 0.013 0.399 ! 0.59 eA-3 Q188 0.703 0.185 0.930 ! 0.59 eA-3 Q189 0.738 0.407 0.469 ! 0.59 eA-3 Q190 0.921 0.656 0.900 ! 0.59 eA-3 Q191 0.738 0.752 0.510 ! 0.59 eA-3 Q192 0.643 0.235 0.946 ! 0.58 eA-3 Q193 0.340 0.785 0.509 ! 0.58 eA-3 Q194 0.457 0.892 0.077 ! 0.58 eA-3 Q195 0.030 0.903 0.319 ! 0.58 eA-3 Q196 0.781 0.610 0.586 ! 0.58 eA-3 Q197 0.427 0.673 0.565 ! 0.58 eA-3 Q198 1.000 0.500 0.000 ! 0.58 eA-3 Q199 0.811 0.238 0.584 ! 0.58 eA-3 ) ; _shelx_fab_checksum 75741 _platon_squeeze_special_details ; A solvent mask was calculated and 80 electrons were found in a volume of 304\%A^3^ in 1 void per unit cell. This is consistent with the presence of 4[H2O] per Unit Cell which account for 80 electrons per unit cell. ; _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.26740(4) 0.99731(4) 0.57979(2) 0.03916(15) Uani 1 1 d . . . . . Mo4 Mo 0.33681(4) 1.18587(4) 0.50364(2) 0.03852(15) Uani 1 1 d . . . . . Mo6 Mo 0.24800(4) 0.99962(4) 0.42932(3) 0.04124(15) Uani 1 1 d . . . . . Mo3 Mo 0.40718(5) 0.80430(4) 0.55563(3) 0.04647(17) Uani 1 1 d . . . . . Mo2 Mo 0.43075(6) 0.83061(4) 0.40743(3) 0.05156(19) Uani 1 1 d . . . . . Mo5 Mo 0.52109(6) 0.96203(4) 0.64842(2) 0.05389(19) Uani 1 1 d . . . . . Co07 Co 0.49430(6) 0.49615(5) 0.70144(3) 0.02697(18) Uani 1 1 d . . . . . Si08 Si 0.500000 1.000000 0.500000 0.0267(5) Uani 1 2 d S . P . . O1 O 0.4016(4) 0.5519(3) 0.63455(19) 0.0506(12) Uani 1 1 d . . . . . H1A H 0.428844 0.600248 0.625317 0.076 Uiso 1 1 d R U . . . H1B H 0.340284 0.565077 0.646557 0.076 Uiso 1 1 d R U . . . N1 N 0.8775(4) 0.0912(3) 0.8007(2) 0.0345(12) Uani 1 1 d . . . . . O4 O 0.3877(4) 0.7496(3) 0.3664(2) 0.0579(14) Uani 1 1 d . . . . . N4 N 0.5662(4) 0.4127(3) 0.7631(2) 0.0314(11) Uani 1 1 d . . . . . O6 O 0.5710(3) 0.4308(3) 0.63740(19) 0.0472(12) Uani 1 1 d . . . . . H6A H 0.603353 0.385882 0.651208 0.071 Uiso 1 1 d R U . . . H6B H 0.610435 0.480972 0.640749 0.071 Uiso 1 1 d R U . . . N6 N 0.5805(4) 0.3150(3) 0.8299(2) 0.0318(11) Uani 1 1 d . . . . . N8 N 0.1385(4) 0.9053(3) 0.7970(2) 0.0329(11) Uani 1 1 d . . . . . N2 N 0.6499(4) 0.3579(3) 0.7497(2) 0.0322(11) Uani 1 1 d . . . . . N5 N 0.4342(4) 0.5792(3) 0.7613(2) 0.0328(12) Uani 1 1 d . . . . . N3 N 0.3621(4) 0.6443(3) 0.7457(2) 0.0366(12) Uani 1 1 d . . . . . O8 O 0.2090(5) 0.9779(3) 0.5003(2) 0.0713(17) Uani 1 1 d . . . . . O10 O 0.2631(5) 1.1244(3) 0.4507(2) 0.0686(16) Uani 1 1 d . . . . . N7 N 0.4232(4) 0.6679(3) 0.8331(2) 0.0331(11) Uani 1 1 d . . . . . O12 O 0.2712(5) 1.1111(3) 0.5633(2) 0.0661(15) Uani 1 1 d . . . . . O14 O 0.5220(4) 0.9498(4) 0.71737(18) 0.0627(14) Uani 1 1 d . . . . . O16 O 0.1330(4) 1.0057(4) 0.3938(2) 0.0793(19) Uani 1 1 d . . . . . C1 C 0.6560(4) 0.3001(4) 0.7907(2) 0.0293(13) Uani 1 1 d . . . . . O18 O 0.2601(5) 1.2720(3) 0.5119(2) 0.0829(19) Uani 1 1 d . . . . . C4 C 0.5276(5) 0.3852(4) 0.8105(3) 0.0327(14) Uani 1 1 d . . . . . H4 H 0.470804 0.410770 0.828535 0.039 Uiso 1 1 calc R U . . . O30 O 0.5013(8) 0.8658(7) 0.6131(5) 0.036(2) Uani 0.5 1 d . . P . . O22 O 0.1545(4) 0.9876(4) 0.6135(2) 0.0796(19) Uani 1 1 d . . . . . O27 O 0.3843(8) 1.0037(6) 0.6255(4) 0.035(2) Uani 0.5 1 d . . P . . O26 O 0.3744(4) 0.7118(3) 0.5844(3) 0.0752(17) Uani 1 1 d . . . . . C6 C 0.4690(5) 0.5962(4) 0.8127(3) 0.0344(14) Uani 1 1 d . . . . . H6 H 0.519323 0.563059 0.832882 0.041 Uiso 1 1 calc R U . . . C8 C 0.3572(5) 0.6961(4) 0.7893(3) 0.0343(14) Uani 1 1 d . . . . . O32 O 0.2699(8) 0.8871(6) 0.3980(4) 0.042(2) Uani 0.5 1 d . . P . . C10 C 0.2110(5) 0.9020(4) 0.7570(3) 0.0381(15) Uani 1 1 d . . . . . H10 H 0.212450 0.946663 0.730575 0.046 Uiso 1 1 calc R U . . . C12 C 0.2845(5) 0.7706(4) 0.7919(3) 0.0351(14) Uani 1 1 d . . . . . O7 O 0.6597(5) 0.9240(4) 0.9036(3) 0.0861(19) Uani 1 1 d . . . . . C14 C 0.1406(6) 0.8418(4) 0.8353(3) 0.0531(19) Uani 1 1 d . . . . . H14 H 0.091273 0.843515 0.863873 0.064 Uiso 1 1 calc R U . . . C16 C 0.4522(5) 0.7090(4) 0.8877(3) 0.0445(16) Uani 1 1 d . . . . . H16A H 0.460640 0.664793 0.916757 0.053 Uiso 1 1 calc R U . . . H16B H 0.394878 0.747152 0.898468 0.053 Uiso 1 1 calc R U . . . O28 O 0.5544(7) 0.8182(6) 0.4309(4) 0.032(2) Uani 0.5 1 d . . P . . C18 C 0.8824(6) 0.1562(5) 0.8372(3) 0.063(2) Uani 1 1 d . . . . . H18 H 0.935471 0.155236 0.865853 0.076 Uiso 1 1 calc R U . . . C20 C 0.5519(6) 0.2630(4) 0.8798(3) 0.0470(17) Uani 1 1 d . . . . . H20A H 0.500447 0.294829 0.901443 0.056 Uiso 1 1 calc R U . . . H20B H 0.615233 0.254570 0.904125 0.056 Uiso 1 1 calc R U . . . C22 C 0.7263(6) 0.1601(4) 0.7568(3) 0.0512(19) Uani 1 1 d . . . . . H22 H 0.672646 0.158957 0.728491 0.061 Uiso 1 1 calc R U . . . C24 C 0.2837(5) 0.8361(4) 0.7528(3) 0.0412(16) Uani 1 1 d . . . . . H24 H 0.331870 0.835912 0.723637 0.049 Uiso 1 1 calc R U . . . C26 C 0.7328(5) 0.2277(4) 0.7939(3) 0.0334(14) Uani 1 1 d . . . . . C13 C 0.5465(6) 0.8337(5) 0.8419(3) 0.0564(19) Uani 1 1 d . . . . . H13A H 0.482970 0.867551 0.848395 0.068 Uiso 1 1 calc R U . . . H13B H 0.540235 0.809799 0.803807 0.068 Uiso 1 1 calc R U . . . O31 O 0.3146(8) 0.8810(6) 0.5591(4) 0.034(2) Uani 0.5 1 d . . P . . O33 O 0.3851(7) 0.7604(6) 0.4807(4) 0.034(2) Uani 0.5 1 d . . P . . C7 C 0.5055(6) 0.1754(4) 0.8641(3) 0.0467(17) Uani 1 1 d . . . . . H7 H 0.564967 0.138188 0.853706 0.056 Uiso 1 1 calc R U . . . O9 O 0.3316(6) 0.0528(5) 0.8510(4) 0.107(2) Uani 1 1 d . . . . . C15 C 0.2117(6) 0.7738(5) 0.8349(3) 0.056(2) Uani 1 1 d . . . . . H15 H 0.210807 0.731065 0.862713 0.067 Uiso 1 1 calc R U . . . C2 C 0.7993(5) 0.0932(4) 0.7612(3) 0.0475(18) Uani 1 1 d . . . . . H2 H 0.793386 0.047779 0.735358 0.057 Uiso 1 1 calc R U . . . O29 O 0.6376(8) 0.9534(6) 0.6178(4) 0.038(2) Uani 0.5 1 d . . P . . O5 O 0.4286(6) 0.9760(4) 0.4399(3) 0.0273(17) Uani 0.5 1 d . . P . . O34 O 0.4890(8) 0.9133(6) 0.3702(4) 0.043(2) Uani 0.5 1 d . . P . . C17 C 0.8123(6) 0.2259(5) 0.8351(3) 0.060(2) Uani 1 1 d . . . . . H17 H 0.819511 0.270674 0.861344 0.073 Uiso 1 1 calc R U . . . O11 O 0.5045(6) 0.8940(4) 0.4919(3) 0.0225(16) Uani 0.5 1 d . . P . . C9 C 0.5545(5) 0.7604(5) 0.8849(3) 0.0465(17) Uani 1 1 d . . . . . H9 H 0.611424 0.721186 0.873637 0.056 Uiso 1 1 calc R U . . . O2 O 0.4469(8) 1.2007(7) 0.4596(4) 0.039(2) Uani 0.5 1 d . . P . . O3 O 0.4343(6) 0.9557(5) 0.5526(3) 0.0276(17) Uani 0.5 1 d . . P . . O25 O 0.3857(6) 1.0342(4) 0.5030(3) 0.0251(16) Uani 0.5 1 d . . P . . C19 C 0.6787(7) 0.8555(6) 0.9424(4) 0.079(3) Uani 1 1 d . . . . . H19A H 0.692899 0.878927 0.980198 0.095 Uiso 1 1 calc R U . . . H19B H 0.741015 0.823119 0.931543 0.095 Uiso 1 1 calc R U . . . C5 C 0.5845(7) 0.7967(6) 0.9434(3) 0.069(2) Uani 1 1 d . . . . . H5A H 0.524132 0.828134 0.957658 0.083 Uiso 1 1 calc R U . . . H5B H 0.600292 0.749135 0.969227 0.083 Uiso 1 1 calc R U . . . C21 C 0.3971(8) 0.0480(5) 0.8987(4) 0.078(3) Uani 1 1 d . . . . . H21A H 0.450743 0.003966 0.892908 0.094 Uiso 1 1 calc R U . . . H21B H 0.355107 0.029762 0.930486 0.094 Uiso 1 1 calc R U . . . C11 C 0.6444(7) 0.8918(7) 0.8468(4) 0.083(3) Uani 1 1 d . . . . . H11A H 0.707029 0.859420 0.836348 0.099 Uiso 1 1 calc R U . . . H11B H 0.635714 0.940031 0.820657 0.099 Uiso 1 1 calc R U . . . C23 C 0.4248(7) 0.1740(5) 0.8150(4) 0.084(3) Uani 1 1 d . . . . . H23A H 0.458050 0.195296 0.781136 0.101 Uiso 1 1 calc R U . . . H23B H 0.366288 0.212555 0.823340 0.101 Uiso 1 1 calc R U . . . C3 C 0.4537(9) 0.1337(6) 0.9145(4) 0.096(3) Uani 1 1 d . . . . . H3A H 0.402070 0.173556 0.929711 0.115 Uiso 1 1 calc R U . . . H3B H 0.507835 0.122739 0.944120 0.115 Uiso 1 1 calc R U . . . C25 C 0.3813(7) 0.0840(6) 0.8037(5) 0.089(3) Uani 1 1 d . . . . . H25A H 0.330656 0.085648 0.771601 0.107 Uiso 1 1 calc R U . . . H25B H 0.439215 0.045611 0.794198 0.107 Uiso 1 1 calc R U . . . O21 O 0.4497(8) 0.9062(6) 0.3416(4) 0.037(2) Uani 0.5 1 d . . P . . O19 O 0.6809(8) 0.9582(6) 0.6463(4) 0.038(2) Uani 0.5 1 d . . P . . O23 O 0.4323(9) 1.2494(7) 0.4585(4) 0.041(3) Uani 0.5 1 d . . P . . O17 O 0.3728(8) 0.8106(6) 0.4823(4) 0.037(2) Uani 0.5 1 d . . P . . O15 O 0.5702(9) 0.7708(6) 0.4288(4) 0.041(3) Uani 0.5 1 d . . P . . O13 O 0.3145(7) 0.8985(5) 0.4261(4) 0.033(2) Uani 0.5 1 d . . P . . O20 O 0.4635(9) 0.8470(7) 0.6342(4) 0.037(3) Uani 0.5 1 d . . P . . O24 O 0.3471(9) 0.9878(6) 0.6473(4) 0.041(3) Uani 0.5 1 d . . P . . O35 O 0.2730(8) 0.8614(6) 0.5792(5) 0.043(3) Uani 0.5 1 d . . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0401(3) 0.0387(3) 0.0390(3) -0.0019(3) 0.0064(2) 0.0021(3) Mo4 0.0430(3) 0.0350(3) 0.0373(3) -0.0012(2) -0.0019(2) 0.0083(3) Mo6 0.0369(3) 0.0344(3) 0.0519(4) 0.0091(3) -0.0058(3) 0.0002(3) Mo3 0.0699(4) 0.0289(3) 0.0396(3) 0.0126(3) -0.0123(3) -0.0164(3) Mo2 0.0744(5) 0.0375(3) 0.0435(4) -0.0197(3) 0.0122(3) -0.0200(3) Mo5 0.1021(5) 0.0367(3) 0.0232(3) 0.0062(2) 0.0072(3) 0.0107(3) Co07 0.0286(4) 0.0160(4) 0.0361(4) -0.0001(3) -0.0030(3) -0.0023(3) Si08 0.0387(12) 0.0207(11) 0.0206(11) -0.0009(9) 0.0000(9) -0.0015(10) O1 0.063(3) 0.029(2) 0.058(3) 0.013(2) -0.009(2) -0.002(2) N1 0.038(3) 0.026(3) 0.040(3) -0.003(2) -0.001(2) 0.007(2) O4 0.079(4) 0.044(3) 0.049(3) -0.023(2) -0.015(3) -0.001(3) N4 0.032(3) 0.021(2) 0.041(3) -0.002(2) 0.000(2) 0.002(2) O6 0.049(3) 0.028(2) 0.064(3) -0.006(2) 0.005(2) 0.000(2) N6 0.040(3) 0.024(3) 0.032(3) -0.004(2) 0.002(2) 0.004(2) N8 0.038(3) 0.022(3) 0.039(3) 0.000(2) 0.000(2) 0.006(2) N2 0.032(3) 0.024(3) 0.040(3) 0.000(2) 0.000(2) 0.008(2) N5 0.031(3) 0.020(2) 0.048(3) -0.003(2) -0.006(2) 0.005(2) N3 0.035(3) 0.024(3) 0.051(3) -0.001(2) -0.006(2) 0.009(2) O8 0.125(5) 0.045(3) 0.043(3) 0.007(2) -0.014(3) -0.030(3) O10 0.120(5) 0.045(3) 0.040(3) 0.005(2) -0.011(3) -0.030(3) N7 0.036(3) 0.025(3) 0.038(3) 0.000(2) -0.004(2) 0.006(2) O12 0.114(4) 0.044(3) 0.040(3) 0.005(2) -0.009(3) -0.024(3) O14 0.083(4) 0.081(4) 0.024(3) 0.004(2) -0.003(2) 0.010(3) O16 0.079(4) 0.073(4) 0.082(4) 0.029(3) -0.054(3) -0.034(3) C1 0.030(3) 0.025(3) 0.033(3) -0.002(3) -0.002(3) 0.002(2) O18 0.136(5) 0.046(3) 0.067(4) 0.003(3) 0.014(4) 0.047(3) C4 0.036(3) 0.022(3) 0.040(4) -0.004(3) 0.001(3) 0.005(3) O30 0.041(7) 0.032(6) 0.035(7) 0.001(5) 0.002(5) 0.005(5) O22 0.080(4) 0.078(4) 0.084(4) -0.024(3) 0.051(3) -0.030(3) O27 0.048(6) 0.034(5) 0.024(6) 0.013(4) 0.006(4) -0.008(5) O26 0.068(4) 0.045(3) 0.112(5) 0.039(3) 0.000(3) -0.009(3) C6 0.034(3) 0.026(3) 0.043(4) -0.001(3) -0.001(3) 0.004(3) C8 0.035(3) 0.020(3) 0.047(4) 0.000(3) 0.002(3) 0.005(3) O32 0.046(6) 0.037(5) 0.043(6) -0.008(5) -0.006(5) -0.009(4) C10 0.039(4) 0.025(3) 0.051(4) 0.011(3) 0.004(3) 0.003(3) C12 0.031(3) 0.026(3) 0.048(4) 0.001(3) -0.002(3) 0.007(3) O7 0.075(4) 0.075(4) 0.107(5) -0.010(4) -0.013(4) -0.024(3) C14 0.061(5) 0.046(4) 0.054(5) 0.019(4) 0.025(4) 0.019(4) C16 0.055(4) 0.043(4) 0.035(4) -0.002(3) 0.000(3) 0.005(3) O28 0.035(5) 0.028(5) 0.034(5) -0.009(5) 0.002(4) -0.002(5) C18 0.063(5) 0.055(5) 0.069(5) -0.030(4) -0.034(4) 0.034(4) C20 0.066(5) 0.042(4) 0.034(4) 0.007(3) 0.006(3) 0.003(3) C22 0.057(4) 0.047(4) 0.048(4) -0.019(3) -0.021(3) 0.017(3) C24 0.040(4) 0.038(4) 0.047(4) 0.007(3) 0.010(3) 0.008(3) C26 0.036(3) 0.029(3) 0.036(4) 0.000(3) 0.002(3) 0.010(3) C13 0.049(4) 0.067(5) 0.053(5) 0.001(4) -0.008(3) -0.010(4) O31 0.034(6) 0.027(5) 0.041(6) 0.007(4) -0.010(4) -0.006(4) O33 0.044(5) 0.018(5) 0.041(5) -0.008(4) -0.007(4) -0.013(5) C7 0.057(4) 0.038(4) 0.046(4) 0.004(3) 0.014(3) 0.003(3) O9 0.081(5) 0.099(6) 0.142(7) -0.005(5) 0.021(5) -0.022(4) C15 0.064(5) 0.047(4) 0.056(5) 0.027(4) 0.017(4) 0.028(4) C2 0.054(4) 0.036(4) 0.051(4) -0.017(3) -0.015(3) 0.018(3) O29 0.057(6) 0.036(5) 0.020(5) 0.005(4) -0.002(4) 0.008(5) O5 0.039(4) 0.021(4) 0.022(4) 0.003(3) -0.001(3) -0.003(3) O34 0.050(7) 0.048(6) 0.030(6) -0.007(5) -0.004(5) -0.005(5) C17 0.062(5) 0.046(4) 0.071(5) -0.032(4) -0.028(4) 0.025(4) O11 0.035(4) 0.007(3) 0.026(4) 0.004(3) 0.006(3) 0.002(3) C9 0.037(4) 0.054(4) 0.049(4) -0.011(3) 0.000(3) 0.012(3) O2 0.039(6) 0.035(6) 0.043(6) 0.009(6) -0.002(4) -0.002(5) O3 0.035(4) 0.028(4) 0.020(4) 0.010(3) 0.001(3) -0.003(3) O25 0.028(4) 0.017(4) 0.030(4) 0.004(3) 0.001(3) 0.004(3) C19 0.077(6) 0.095(7) 0.064(6) -0.026(5) -0.015(5) -0.009(5) C5 0.074(6) 0.083(6) 0.049(5) -0.021(4) -0.003(4) -0.009(5) C21 0.105(8) 0.052(5) 0.078(7) 0.017(5) 0.014(6) -0.018(5) C11 0.069(6) 0.099(7) 0.079(7) 0.017(6) -0.002(5) -0.020(5) C23 0.070(6) 0.056(6) 0.123(9) -0.004(5) -0.022(6) -0.003(5) C3 0.156(10) 0.065(6) 0.071(6) 0.009(5) 0.045(6) -0.015(6) C25 0.057(6) 0.082(7) 0.129(9) -0.013(6) -0.006(6) -0.012(5) O21 0.050(6) 0.031(5) 0.028(6) -0.007(4) -0.003(4) -0.005(4) O19 0.050(6) 0.038(5) 0.025(5) 0.007(4) -0.015(4) -0.007(4) O23 0.051(6) 0.030(6) 0.041(6) 0.008(5) -0.009(4) 0.000(6) O17 0.053(6) 0.014(5) 0.043(6) -0.002(4) -0.004(4) -0.005(5) O15 0.060(7) 0.021(5) 0.042(6) -0.005(5) 0.007(5) 0.006(5) O13 0.041(6) 0.030(5) 0.028(5) -0.009(4) -0.005(4) -0.002(4) O20 0.047(7) 0.034(6) 0.030(6) 0.006(5) 0.004(5) 0.002(5) O24 0.062(7) 0.031(6) 0.029(6) 0.007(4) 0.015(5) -0.004(5) O35 0.045(7) 0.028(6) 0.057(7) 0.013(5) 0.011(5) -0.008(5) 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' Co Co 0.3494 0.9721 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 O8 Mo1 O3 90.2(3) . . ? O8 Mo1 O25 63.7(2) . . ? O8 Mo1 O35 81.7(3) . . ? O12 Mo1 O8 87.5(2) . . ? O12 Mo1 O31 146.2(4) . . ? O12 Mo1 O3 100.4(3) . . ? O12 Mo1 O25 65.9(2) . . ? O12 Mo1 O24 104.1(3) . . ? O12 Mo1 O35 166.6(3) . . ? O22 Mo1 O8 98.2(3) . . ? O22 Mo1 O12 102.8(3) . . ? O22 Mo1 O27 114.5(4) . . ? O22 Mo1 O31 107.9(4) . . ? O22 Mo1 O3 155.6(3) . . ? O22 Mo1 O25 158.0(3) . . ? O22 Mo1 O24 91.5(4) . . ? O22 Mo1 O35 86.7(3) . . ? O27 Mo1 O8 146.3(4) . . ? O27 Mo1 O12 92.7(4) . . ? O27 Mo1 O31 87.2(4) . . ? O27 Mo1 O3 56.6(4) . . ? O27 Mo1 O25 85.7(3) . . ? O27 Mo1 O24 23.6(3) . . ? O27 Mo1 O35 91.9(4) . . ? O31 Mo1 O8 74.6(3) . . ? O31 Mo1 O3 52.3(3) . . ? O31 Mo1 O25 80.4(3) . . ? O31 Mo1 O35 21.8(3) . . ? O3 Mo1 O25 43.8(2) . . ? O24 Mo1 O8 162.8(4) . . ? O24 Mo1 O31 89.0(4) . . ? O24 Mo1 O3 75.4(4) . . ? O24 Mo1 O25 109.2(4) . . ? O24 Mo1 O35 84.8(4) . . ? O35 Mo1 O3 71.8(3) . . ? O35 Mo1 O25 101.9(3) . . ? O10 Mo4 O12 88.1(2) . . ? O10 Mo4 O28 145.9(3) . 3_676 ? O10 Mo4 O11 99.7(3) . 3_676 ? O10 Mo4 O25 66.9(2) . . ? O10 Mo4 O23 101.8(4) . . ? O10 Mo4 O15 167.1(3) . 3_676 ? O12 Mo4 O28 74.5(3) . 3_676 ? O12 Mo4 O11 91.9(2) . 3_676 ? O12 Mo4 O25 63.8(2) . . ? O12 Mo4 O15 83.2(3) . 3_676 ? O18 Mo4 O10 102.7(3) . . ? O18 Mo4 O12 97.3(3) . . ? O18 Mo4 O28 108.3(3) . 3_676 ? O18 Mo4 O11 156.1(3) . 3_676 ? O18 Mo4 O2 115.6(4) . . ? O18 Mo4 O25 157.8(3) . . ? O18 Mo4 O23 91.7(4) . . ? O18 Mo4 O15 87.9(4) . 3_676 ? O28 Mo4 O11 53.1(3) 3_676 3_676 ? O28 Mo4 O25 79.1(3) 3_676 . ? O28 Mo4 O15 21.5(3) 3_676 3_676 ? O11 Mo4 O25 43.5(2) 3_676 . ? O2 Mo4 O10 93.2(4) . . ? O2 Mo4 O12 145.9(4) . . ? O2 Mo4 O28 86.0(4) . 3_676 ? O2 Mo4 O11 54.2(4) . 3_676 ? O2 Mo4 O25 85.4(4) . . ? O2 Mo4 O23 24.0(3) . . ? O2 Mo4 O15 88.7(5) . 3_676 ? O23 Mo4 O12 164.9(4) . . ? O23 Mo4 O28 91.2(4) . 3_676 ? O23 Mo4 O11 75.3(4) . 3_676 ? O23 Mo4 O25 109.4(4) . . ? O23 Mo4 O15 85.0(4) . 3_676 ? O15 Mo4 O11 71.2(3) 3_676 3_676 ? O15 Mo4 O25 100.6(3) 3_676 . ? O8 Mo6 O10 88.4(2) . . ? O8 Mo6 O32 103.7(3) . . ? O8 Mo6 O29 144.9(3) . 3_676 ? O8 Mo6 O5 99.7(3) . . ? O8 Mo6 O25 65.9(2) . . ? O8 Mo6 O19 167.9(3) . 3_676 ? O10 Mo6 O5 92.4(2) . . ? O10 Mo6 O25 63.6(2) . . ? O10 Mo6 O19 82.9(3) . 3_676 ? O16 Mo6 O8 102.8(3) . . ? O16 Mo6 O10 98.4(3) . . ? O16 Mo6 O32 89.5(4) . . ? O16 Mo6 O29 109.5(3) . 3_676 ? O16 Mo6 O5 155.2(3) . . ? O16 Mo6 O25 157.9(3) . . ? O16 Mo6 O19 86.7(3) . 3_676 ? O16 Mo6 O13 115.7(4) . . ? O32 Mo6 O10 163.7(3) . . ? O32 Mo6 O29 90.1(4) . 3_676 ? O32 Mo6 O5 75.1(3) . . ? O32 Mo6 O25 111.2(3) . . ? O32 Mo6 O19 83.4(4) . 3_676 ? O29 Mo6 O10 73.9(3) 3_676 . ? O29 Mo6 O5 52.4(3) 3_676 . ? O29 Mo6 O25 79.1(3) 3_676 . ? O29 Mo6 O19 23.7(3) 3_676 3_676 ? O5 Mo6 O25 45.1(2) . . ? O19 Mo6 O5 72.5(3) 3_676 . ? O19 Mo6 O25 102.6(3) 3_676 . ? O13 Mo6 O8 91.1(3) . . ? O13 Mo6 O10 145.0(3) . . ? O13 Mo6 O32 26.9(3) . . ? O13 Mo6 O29 87.0(4) . 3_676 ? O13 Mo6 O5 53.3(3) . . ? O13 Mo6 O25 84.4(3) . . ? O13 Mo6 O19 91.3(4) . 3_676 ? O30 Mo3 O11 81.2(3) . . ? O30 Mo3 O3 58.0(3) . . ? O30 Mo3 O23 76.2(4) . 3_676 ? O30 Mo3 O20 21.4(3) . . ? O26 Mo3 O30 106.6(4) . . ? O26 Mo3 O31 114.6(4) . . ? O26 Mo3 O33 92.3(4) . . ? O26 Mo3 O11 154.1(3) . . ? O26 Mo3 O2 107.6(4) . 3_676 ? O26 Mo3 O3 155.9(3) . . ? O26 Mo3 O23 88.7(3) . 3_676 ? O26 Mo3 O17 113.3(4) . . ? O26 Mo3 O20 89.6(4) . . ? O26 Mo3 O35 92.6(3) . . ? O31 Mo3 O30 91.4(4) . . ? O31 Mo3 O33 102.7(5) . . ? O31 Mo3 O11 89.4(4) . . ? O31 Mo3 O2 136.4(5) . 3_676 ? O31 Mo3 O3 52.9(4) . . ? O31 Mo3 O23 156.1(4) . 3_676 ? O31 Mo3 O17 82.0(5) . . ? O31 Mo3 O20 86.9(5) . . ? O31 Mo3 O35 22.3(3) . . ? O33 Mo3 O30 149.2(4) . . ? O33 Mo3 O11 71.8(3) . . ? O33 Mo3 O3 109.9(3) . . ? O33 Mo3 O23 80.2(4) . 3_676 ? O33 Mo3 O20 168.3(4) . . ? O33 Mo3 O35 108.6(4) . . ? O2 Mo3 O30 66.0(4) 3_676 . ? O2 Mo3 O33 85.4(4) 3_676 . ? O2 Mo3 O11 52.1(3) 3_676 . ? O2 Mo3 O3 83.9(4) 3_676 . ? O2 Mo3 O23 19.8(3) 3_676 3_676 ? O2 Mo3 O20 83.1(4) 3_676 . ? O2 Mo3 O35 155.2(4) 3_676 . ? O3 Mo3 O11 48.3(2) . . ? O23 Mo3 O11 68.9(3) 3_676 . ? O23 Mo3 O3 103.6(3) 3_676 . ? O17 Mo3 O30 138.6(4) . . ? O17 Mo3 O33 24.6(3) . . ? O17 Mo3 O11 58.0(3) . . ? O17 Mo3 O2 91.2(5) . 3_676 ? O17 Mo3 O3 86.9(3) . . ? O17 Mo3 O23 93.8(4) . 3_676 ? O17 Mo3 O20 157.1(4) . . ? O17 Mo3 O35 93.9(5) . . ? O20 Mo3 O11 102.1(3) . . ? O20 Mo3 O3 70.5(3) . . ? O20 Mo3 O23 88.3(4) . 3_676 ? O35 Mo3 O30 94.9(4) . . ? O35 Mo3 O11 111.7(3) . . ? O35 Mo3 O3 72.2(3) . . ? O35 Mo3 O23 171.0(4) . 3_676 ? O35 Mo3 O20 82.8(5) . . ? O4 Mo2 O32 87.8(3) . . ? O4 Mo2 O33 89.7(3) . . ? O4 Mo2 O5 153.4(2) . . ? O4 Mo2 O34 113.5(4) . . ? O4 Mo2 O11 155.2(2) . . ? O4 Mo2 O21 92.1(3) . . ? O4 Mo2 O17 106.3(3) . . ? O4 Mo2 O15 93.5(3) . . ? O4 Mo2 O13 108.7(3) . . ? O32 Mo2 O5 68.7(3) . . ? O32 Mo2 O11 104.4(3) . . ? O28 Mo2 O4 113.1(4) . . ? O28 Mo2 O32 158.9(4) . . ? O28 Mo2 O33 86.9(4) . . ? O28 Mo2 O5 91.4(4) . . ? O28 Mo2 O34 81.1(5) . . ? O28 Mo2 O11 55.3(4) . . ? O28 Mo2 O21 101.3(4) . . ? O28 Mo2 O17 93.2(4) . . ? O28 Mo2 O15 20.7(4) . . ? O28 Mo2 O13 136.6(4) . . ? O33 Mo2 O32 90.7(4) . . ? O33 Mo2 O5 102.4(3) . . ? O33 Mo2 O11 69.0(3) . . ? O34 Mo2 O32 93.3(4) . . ? O34 Mo2 O33 156.6(4) . . ? O34 Mo2 O5 58.1(4) . . ? O34 Mo2 O11 87.7(4) . . ? O34 Mo2 O21 24.9(3) . . ? O34 Mo2 O17 138.8(4) . . ? O34 Mo2 O15 95.0(5) . . ? O34 Mo2 O13 92.9(4) . . ? O11 Mo2 O5 49.3(2) . . ? O21 Mo2 O32 79.6(4) . . ? O21 Mo2 O33 170.1(4) . . ? O21 Mo2 O5 72.1(3) . . ? O21 Mo2 O11 111.1(3) . . ? O21 Mo2 O15 109.9(4) . . ? O17 Mo2 O32 77.6(4) . . ? O17 Mo2 O33 21.8(3) . . ? O17 Mo2 O5 81.4(3) . . ? O17 Mo2 O11 57.1(3) . . ? O17 Mo2 O21 149.9(4) . . ? O17 Mo2 O15 92.8(4) . . ? O15 Mo2 O32 170.3(4) . . ? O15 Mo2 O33 79.7(4) . . ? O15 Mo2 O5 111.8(3) . . ? O15 Mo2 O11 70.9(3) . . ? O13 Mo2 O32 22.8(3) . . ? O13 Mo2 O33 82.1(4) . . ? O13 Mo2 O5 51.1(3) . . ? O13 Mo2 O11 81.6(3) . . ? O13 Mo2 O21 88.1(4) . . ? O13 Mo2 O17 63.7(4) . . ? O13 Mo2 O15 151.0(4) . . ? O14 Mo5 O30 112.1(4) . . ? O14 Mo5 O27 107.3(3) . . ? O14 Mo5 O29 116.6(4) . . ? O14 Mo5 O5 156.4(3) . 3_676 ? O14 Mo5 O34 109.3(3) . 3_676 ? O14 Mo5 O3 152.8(3) . . ? O14 Mo5 O21 90.4(3) . 3_676 ? O14 Mo5 O19 92.8(3) . . ? O14 Mo5 O20 93.2(4) . . ? O14 Mo5 O24 90.3(3) . . ? O30 Mo5 O27 92.5(5) . . ? O30 Mo5 O5 88.0(4) . 3_676 ? O30 Mo5 O34 136.8(5) . 3_676 ? O30 Mo5 O3 58.2(4) . . ? O30 Mo5 O21 157.5(4) . 3_676 ? O30 Mo5 O19 95.1(4) . . ? O30 Mo5 O20 22.8(3) . . ? O30 Mo5 O24 91.4(4) . . ? O27 Mo5 O5 83.1(3) . 3_676 ? O27 Mo5 O34 63.6(4) . 3_676 ? O27 Mo5 O3 52.2(3) . . ? O27 Mo5 O21 81.5(4) . 3_676 ? O27 Mo5 O19 153.9(4) . . ? O27 Mo5 O20 86.3(4) . . ? O27 Mo5 O24 18.9(3) . . ? O29 Mo5 O30 80.4(5) . . ? O29 Mo5 O27 135.0(4) . . ? O29 Mo5 O5 52.5(4) . 3_676 ? O29 Mo5 O34 91.8(4) . 3_676 ? O29 Mo5 O3 88.1(4) . . ? O29 Mo5 O21 88.5(4) . 3_676 ? O29 Mo5 O19 24.6(3) . . ? O29 Mo5 O20 100.3(5) . . ? O29 Mo5 O24 153.0(4) . . ? O5 Mo5 O3 49.0(2) 3_676 . ? O34 Mo5 O5 55.6(3) 3_676 3_676 ? O34 Mo5 O3 79.3(3) 3_676 . ? O34 Mo5 O21 23.3(3) 3_676 3_676 ? O34 Mo5 O19 94.6(4) 3_676 . ? O34 Mo5 O24 76.5(4) 3_676 . ? O21 Mo5 O5 69.8(3) 3_676 3_676 ? O21 Mo5 O3 102.2(3) 3_676 . ? O21 Mo5 O24 89.7(4) 3_676 . ? O19 Mo5 O5 72.3(3) . 3_676 ? O19 Mo5 O3 112.6(3) . . ? O19 Mo5 O21 82.0(4) . 3_676 ? O19 Mo5 O24 171.1(4) . . ? O20 Mo5 O5 108.9(3) . 3_676 ? O20 Mo5 O34 146.3(4) . 3_676 ? O20 Mo5 O3 70.0(4) . . ? O20 Mo5 O21 167.8(4) . 3_676 ? O20 Mo5 O19 109.5(4) . . ? O20 Mo5 O24 78.6(4) . . ? O24 Mo5 O5 101.9(3) . 3_676 ? O24 Mo5 O3 66.1(3) . . ? O1 Co07 N1 95.47(18) . 2_656 ? O1 Co07 N4 166.02(18) . . ? O1 Co07 N8 82.81(18) . 2_546 ? N4 Co07 N1 97.46(18) . 2_656 ? N4 Co07 N8 84.40(18) . 2_546 ? O6 Co07 O1 85.10(19) . . ? O6 Co07 N1 87.18(18) . 2_656 ? O6 Co07 N4 90.24(18) . . ? O6 Co07 N8 94.17(18) . 2_546 ? N8 Co07 N1 177.70(18) 2_546 2_656 ? N5 Co07 O1 92.86(19) . . ? N5 Co07 N1 83.28(19) . 2_656 ? N5 Co07 N4 93.91(19) . . ? N5 Co07 O6 170.02(18) . . ? N5 Co07 N8 95.26(19) . 2_546 ? O5 Si08 O5 180.0(5) . 3_676 ? O11 Si08 O5 72.8(3) 3_676 3_676 ? O11 Si08 O5 72.8(3) . . ? O11 Si08 O5 107.2(3) . 3_676 ? O11 Si08 O5 107.2(3) 3_676 . ? O11 Si08 O11 180.0 3_676 . ? O11 Si08 O3 107.7(3) 3_676 . ? O11 Si08 O3 72.3(3) . . ? O11 Si08 O3 107.7(3) . 3_676 ? O11 Si08 O3 72.3(3) 3_676 3_676 ? O3 Si08 O5 105.7(4) . . ? O3 Si08 O5 74.3(4) . 3_676 ? O3 Si08 O5 105.7(4) 3_676 3_676 ? O3 Si08 O5 74.3(4) 3_676 . ? O3 Si08 O3 180.0(3) . 3_676 ? O25 Si08 O5 110.8(4) 3_676 . ? O25 Si08 O5 69.2(4) . . ? O25 Si08 O5 110.8(4) . 3_676 ? O25 Si08 O5 69.2(4) 3_676 3_676 ? O25 Si08 O11 67.4(4) . 3_676 ? O25 Si08 O11 112.6(4) 3_676 3_676 ? O25 Si08 O11 67.4(4) 3_676 . ? O25 Si08 O11 112.6(4) . . ? O25 Si08 O3 112.5(4) . 3_676 ? O25 Si08 O3 112.5(4) 3_676 . ? O25 Si08 O3 67.5(4) . . ? O25 Si08 O3 67.5(4) 3_676 3_676 ? O25 Si08 O25 180.0(5) . 3_676 ? Co07 O1 H1A 109.4 . . ? Co07 O1 H1B 109.3 . . ? H1A O1 H1B 104.4 . . ? C18 N1 Co07 120.6(4) . 2_646 ? C18 N1 C2 117.0(5) . . ? C2 N1 Co07 121.8(4) . 2_646 ? N2 N4 Co07 121.4(4) . . ? C4 N4 Co07 128.6(4) . . ? C4 N4 N2 107.5(5) . . ? Co07 O6 H6A 110.0 . . ? Co07 O6 H6B 77.9 . . ? H6A O6 H6B 113.7 . . ? C1 N6 C20 129.7(5) . . ? C4 N6 C1 104.6(5) . . ? C4 N6 C20 125.4(5) . . ? C10 N8 Co07 125.3(4) . 2_556 ? C10 N8 C14 116.9(5) . . ? C14 N8 Co07 117.4(4) . 2_556 ? C1 N2 N4 105.7(5) . . ? N3 N5 Co07 121.2(4) . . ? C6 N5 Co07 129.9(4) . . ? C6 N5 N3 107.0(5) . . ? C8 N3 N5 106.4(5) . . ? Mo6 O8 Mo1 137.7(3) . . ? Mo4 O10 Mo6 136.6(3) . . ? C6 N7 C8 104.3(5) . . ? C6 N7 C16 125.0(5) . . ? C8 N7 C16 130.2(5) . . ? Mo1 O12 Mo4 136.4(3) . . ? N6 C1 C26 124.0(5) . . ? N2 C1 N6 111.0(5) . . ? N2 C1 C26 125.0(5) . . ? N4 C4 N6 111.2(5) . . ? N4 C4 H4 124.4 . . ? N6 C4 H4 124.4 . . ? Mo5 O30 Mo3 144.0(6) . . ? O20 O30 Mo3 83.9(15) . . ? O20 O30 Mo5 95.6(15) . . ? Mo1 O27 Mo5 150.2(6) . . ? O24 O27 Mo1 83.0(14) . . ? O24 O27 Mo5 105.8(14) . . ? N5 C6 N7 111.5(5) . . ? N5 C6 H6 124.3 . . ? N7 C6 H6 124.3 . . ? N3 C8 N7 110.7(5) . . ? N3 C8 C12 123.9(5) . . ? N7 C8 C12 125.2(5) . . ? Mo6 O32 Mo2 117.7(5) . . ? O13 O32 Mo6 67.6(9) . . ? O13 O32 Mo2 56.0(8) . . ? N8 C10 H10 118.3 . . ? N8 C10 C24 123.4(6) . . ? C24 C10 H10 118.3 . . ? C24 C12 C8 122.8(6) . . ? C24 C12 C15 118.4(5) . . ? C15 C12 C8 118.8(6) . . ? C19 O7 C11 110.9(7) . . ? N8 C14 H14 118.2 . . ? N8 C14 C15 123.7(6) . . ? C15 C14 H14 118.2 . . ? N7 C16 H16A 109.2 . . ? N7 C16 H16B 109.2 . . ? N7 C16 C9 112.0(5) . . ? H16A C16 H16B 107.9 . . ? C9 C16 H16A 109.2 . . ? C9 C16 H16B 109.2 . . ? Mo2 O28 Mo4 149.9(6) . 3_676 ? O15 O28 Mo4 81.2(13) . 3_676 ? O15 O28 Mo2 109.8(14) . . ? N1 C18 H18 118.3 . . ? N1 C18 C17 123.4(6) . . ? C17 C18 H18 118.3 . . ? N6 C20 H20A 108.9 . . ? N6 C20 H20B 108.9 . . ? N6 C20 C7 113.2(5) . . ? H20A C20 H20B 107.7 . . ? C7 C20 H20A 108.9 . . ? C7 C20 H20B 108.9 . . ? C26 C22 H22 120.0 . . ? C26 C22 C2 120.1(6) . . ? C2 C22 H22 120.0 . . ? C10 C24 H24 120.3 . . ? C12 C24 C10 119.3(6) . . ? C12 C24 H24 120.3 . . ? C22 C26 C1 121.5(5) . . ? C22 C26 C17 117.7(6) . . ? C17 C26 C1 120.8(5) . . ? H13A C13 H13B 108.1 . . ? C9 C13 H13A 109.5 . . ? C9 C13 H13B 109.5 . . ? C9 C13 C11 110.8(6) . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? Mo3 O31 Mo1 152.1(6) . . ? O35 O31 Mo1 89.5(13) . . ? O35 O31 Mo3 103.6(13) . . ? Mo3 O33 Mo2 122.3(4) . . ? O17 O33 Mo3 68.1(10) . . ? O17 O33 Mo2 66.3(10) . . ? C20 C7 H7 107.2 . . ? C20 C7 C3 111.1(6) . . ? C23 C7 C20 116.2(6) . . ? C23 C7 H7 107.2 . . ? C23 C7 C3 107.4(7) . . ? C3 C7 H7 107.2 . . ? C21 O9 C25 113.9(8) . . ? C12 C15 H15 120.9 . . ? C14 C15 C12 118.3(6) . . ? C14 C15 H15 120.9 . . ? N1 C2 C22 122.7(6) . . ? N1 C2 H2 118.6 . . ? C22 C2 H2 118.6 . . ? Mo5 O29 Mo6 151.7(5) . 3_676 ? O19 O29 Mo6 87.4(11) . 3_676 ? O19 O29 Mo5 101.3(11) . . ? Mo6 O5 Mo2 97.9(3) . . ? Mo6 O5 Mo5 97.5(3) . 3_676 ? Mo2 O5 Mo5 95.3(3) . 3_676 ? Si08 O5 Mo6 123.2(4) . . ? Si08 O5 Mo2 117.8(4) . . ? Si08 O5 Mo5 119.4(4) . 3_676 ? Mo2 O34 Mo5 144.0(6) . 3_676 ? O21 O34 Mo2 93.7(12) . . ? O21 O34 Mo5 85.3(11) . 3_676 ? C18 C17 H17 120.4 . . ? C26 C17 C18 119.1(6) . . ? C26 C17 H17 120.4 . . ? Mo4 O11 Mo3 96.7(2) 3_676 . ? Mo4 O11 Mo2 97.2(2) 3_676 . ? Mo2 O11 Mo3 95.3(2) . . ? Si08 O11 Mo4 123.4(4) . 3_676 ? Si08 O11 Mo3 118.7(3) . . ? Si08 O11 Mo2 119.5(3) . . ? Si08 O11 O25 53.1(3) . 3_676 ? O25 O11 Mo4 70.7(3) 3_676 3_676 ? O25 O11 Mo3 136.8(4) 3_676 . ? O25 O11 Mo2 126.5(4) 3_676 . ? C16 C9 C13 112.6(5) . . ? C16 C9 H9 108.2 . . ? C16 C9 C5 109.7(6) . . ? C13 C9 H9 108.2 . . ? C13 C9 C5 109.6(6) . . ? C5 C9 H9 108.2 . . ? Mo4 O2 Mo3 153.1(6) . 3_676 ? O23 O2 Mo4 87.6(14) . . ? O23 O2 Mo3 105.2(15) . 3_676 ? Mo1 O3 Mo3 97.7(3) . . ? Mo1 O3 Mo5 96.3(3) . . ? Mo3 O3 Mo5 94.0(2) . . ? Si08 O3 Mo1 125.0(4) . . ? Si08 O3 Mo3 120.4(4) . . ? Si08 O3 Mo5 116.7(4) . . ? Si08 O3 O25 52.9(3) . . ? O25 O3 Mo1 72.4(3) . . ? O25 O3 Mo3 130.5(4) . . ? O25 O3 Mo5 134.6(4) . . ? Mo1 O25 Mo6 92.3(2) . . ? Mo4 O25 Mo1 93.5(2) . . ? Mo4 O25 Mo6 92.5(2) . . ? Si08 O25 Mo1 123.2(4) . . ? Si08 O25 Mo4 124.8(4) . . ? Si08 O25 Mo6 121.8(4) . . ? Si08 O25 O11 59.5(3) . 3_676 ? Si08 O25 O3 59.6(3) . . ? O11 O25 Mo1 125.9(4) 3_676 . ? O11 O25 Mo4 65.7(3) 3_676 . ? O11 O25 Mo6 135.1(4) 3_676 . ? O11 O25 O3 97.8(5) 3_676 . ? O3 O25 Mo1 63.8(3) . . ? O3 O25 Mo4 137.6(4) . . ? O3 O25 Mo6 122.0(4) . . ? O7 C19 H19A 109.5 . . ? O7 C19 H19B 109.5 . . ? O7 C19 C5 110.5(7) . . ? H19A C19 H19B 108.1 . . ? C5 C19 H19A 109.5 . . ? C5 C19 H19B 109.5 . . ? C9 C5 H5A 109.1 . . ? C9 C5 H5B 109.1 . . ? C19 C5 C9 112.5(7) . . ? C19 C5 H5A 109.1 . . ? C19 C5 H5B 109.1 . . ? H5A C5 H5B 107.8 . . ? O9 C21 H21A 108.7 . . ? O9 C21 H21B 108.7 . . ? O9 C21 C3 114.1(8) . . ? H21A C21 H21B 107.6 . . ? C3 C21 H21A 108.7 . . ? C3 C21 H21B 108.7 . . ? O7 C11 C13 110.9(7) . . ? O7 C11 H11A 109.5 . . ? O7 C11 H11B 109.5 . . ? C13 C11 H11A 109.5 . . ? C13 C11 H11B 109.5 . . ? H11A C11 H11B 108.0 . . ? C7 C23 H23A 109.2 . . ? C7 C23 H23B 109.2 . . ? C7 C23 C25 112.1(7) . . ? H23A C23 H23B 107.9 . . ? C25 C23 H23A 109.2 . . ? C25 C23 H23B 109.2 . . ? C7 C3 C21 112.5(7) . . ? C7 C3 H3A 109.1 . . ? C7 C3 H3B 109.1 . . ? C21 C3 H3A 109.1 . . ? C21 C3 H3B 109.1 . . ? H3A C3 H3B 107.8 . . ? O9 C25 C23 110.4(9) . . ? O9 C25 H25A 109.6 . . ? O9 C25 H25B 109.6 . . ? C23 C25 H25A 109.6 . . ? C23 C25 H25B 109.6 . . ? H25A C25 H25B 108.1 . . ? Mo2 O21 Mo5 121.4(5) . 3_676 ? O34 O21 Mo2 61.5(10) . . ? O34 O21 Mo5 71.4(10) . 3_676 ? Mo5 O19 Mo6 117.5(4) . 3_676 ? O29 O19 Mo6 68.9(9) . 3_676 ? O29 O19 Mo5 54.1(9) . . ? Mo4 O23 Mo3 118.9(5) . 3_676 ? O2 O23 Mo4 68.3(13) . . ? O2 O23 Mo3 55.0(12) . 3_676 ? Mo3 O17 Mo2 143.5(6) . . ? O33 O17 Mo3 87.3(11) . . ? O33 O17 Mo2 91.9(11) . . ? Mo2 O15 Mo4 120.4(5) . 3_676 ? O28 O15 Mo4 77.3(12) . 3_676 ? O28 O15 Mo2 49.6(11) . . ? Mo6 O13 Mo2 151.7(5) . . ? O32 O13 Mo6 85.4(10) . . ? O32 O13 Mo2 101.2(10) . . ? Mo5 O20 Mo3 124.0(5) . . ? O30 O20 Mo3 74.7(14) . . ? O30 O20 Mo5 61.6(13) . . ? Mo1 O24 Mo5 121.7(5) . . ? O27 O24 Mo1 73.4(13) . . ? O27 O24 Mo5 55.3(12) . . ? Mo3 O35 Mo1 118.2(5) . . ? O31 O35 Mo1 68.7(12) . . ? O31 O35 Mo3 54.1(11) . . ? 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 Mo1 O8 2.006(5) . ? Mo1 O12 1.802(5) . ? Mo1 O22 1.653(5) . ? Mo1 O27 1.789(10) . ? Mo1 O31 1.959(10) . ? Mo1 O3 2.301(7) . ? Mo1 O25 2.444(7) . ? Mo1 O24 1.853(11) . ? Mo1 O35 2.103(10) . ? Mo4 O10 1.795(5) . ? Mo4 O12 2.015(5) . ? Mo4 O18 1.658(5) . ? Mo4 O28 2.023(9) 3_676 ? Mo4 O11 2.341(7) 3_676 ? Mo4 O2 1.769(11) . ? Mo4 O25 2.424(7) . ? Mo4 O23 1.902(11) . ? Mo4 O15 2.050(11) 3_676 ? Mo6 O8 1.788(5) . ? Mo6 O10 2.001(5) . ? Mo6 O16 1.643(5) . ? Mo6 O32 1.913(9) . ? Mo6 O29 1.980(9) 3_676 ? Mo6 O5 2.298(7) . ? Mo6 O25 2.462(7) . ? Mo6 O19 2.121(9) 3_676 ? Mo6 O13 1.774(8) . ? Mo3 O30 2.002(11) . ? Mo3 O26 1.640(5) . ? Mo3 O31 1.663(10) . ? Mo3 O33 1.901(9) . ? Mo3 O11 2.406(7) . ? Mo3 O2 1.878(10) 3_676 ? Mo3 O3 2.367(7) . ? Mo3 O23 2.212(11) 3_676 ? Mo3 O17 1.766(9) . ? Mo3 O20 2.064(11) . ? Mo3 O35 1.995(11) . ? Mo2 O4 1.659(4) . ? Mo2 O32 2.201(10) . ? Mo2 O28 1.638(9) . ? Mo2 O33 2.131(9) . ? Mo2 O5 2.374(7) . ? Mo2 O34 1.726(10) . ? Mo2 O11 2.373(7) . ? Mo2 O21 1.961(9) . ? Mo2 O17 1.953(9) . ? Mo2 O15 2.025(11) . ? Mo2 O13 1.860(9) . ? Mo5 O14 1.632(4) . ? Mo5 O30 1.718(11) . ? Mo5 O27 1.893(10) . ? Mo5 O29 1.657(9) . ? Mo5 O5 2.394(7) 3_676 ? Mo5 O34 1.979(10) 3_676 ? Mo5 O3 2.471(7) . ? Mo5 O21 2.080(9) 3_676 ? Mo5 O19 2.007(10) . ? Mo5 O20 1.944(11) . ? Mo5 O24 2.216(11) . ? Co07 O1 2.107(4) . ? Co07 N1 2.180(5) 2_656 ? Co07 N4 2.119(5) . ? Co07 O6 2.077(4) . ? Co07 N8 2.179(5) 2_546 ? Co07 N5 2.067(5) . ? Si08 O5 1.687(7) 3_676 ? Si08 O5 1.687(7) . ? Si08 O11 1.650(6) . ? Si08 O11 1.650(6) 3_676 ? Si08 O3 1.657(7) 3_676 ? Si08 O3 1.657(7) . ? Si08 O25 1.531(7) . ? Si08 O25 1.531(7) 3_676 ? O1 H1A 0.8531 . ? O1 H1B 0.8526 . ? N1 C18 1.323(8) . ? N1 C2 1.327(7) . ? N4 N2 1.394(6) . ? N4 C4 1.301(7) . ? O6 H6A 0.8621 . ? O6 H6B 0.9210 . ? N6 C1 1.364(7) . ? N6 C4 1.344(7) . ? N6 C20 1.477(7) . ? N8 C10 1.331(7) . ? N8 C14 1.331(8) . ? N2 C1 1.315(7) . ? N5 N3 1.393(6) . ? N5 C6 1.299(7) . ? N3 C8 1.305(7) . ? N7 C6 1.344(7) . ? N7 C8 1.369(7) . ? N7 C16 1.466(8) . ? C1 C26 1.476(8) . ? C4 H4 0.9300 . ? O30 O20 0.757(10) . ? O27 O24 0.747(9) . ? C6 H6 0.9300 . ? C8 C12 1.472(8) . ? O32 O13 0.870(9) . ? C10 H10 0.9300 . ? C10 C24 1.373(8) . ? C12 C24 1.367(8) . ? C12 C15 1.386(9) . ? O7 C19 1.414(10) . ? O7 C11 1.431(10) . ? C14 H14 0.9300 . ? C14 C15 1.380(9) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C9 1.512(9) . ? O28 O15 0.760(9) . ? C18 H18 0.9300 . ? C18 C17 1.389(9) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 C7 1.514(9) . ? C22 H22 0.9300 . ? C22 C26 1.363(8) . ? C22 C2 1.382(8) . ? C24 H24 0.9300 . ? C26 C17 1.365(9) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C9 1.518(10) . ? C13 C11 1.523(10) . ? O31 O35 0.779(10) . ? O33 O17 0.792(9) . ? C7 H7 0.9800 . ? C7 C23 1.508(10) . ? C7 C3 1.516(10) . ? O9 C21 1.369(11) . ? O9 C25 1.381(11) . ? C15 H15 0.9300 . ? C2 H2 0.9300 . ? O29 O19 0.852(9) . ? O34 O21 0.826(9) . ? C17 H17 0.9300 . ? O11 O25 1.769(10) 3_676 ? C9 H9 0.9800 . ? C9 C5 1.520(9) . ? O2 O23 0.775(10) . ? O3 O25 1.774(10) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C5 1.491(11) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 C3 1.542(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 C25 1.515(11) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mo1 O27 O24 Mo5 150.8(8) . . . . ? Mo1 O31 O35 Mo3 -155.1(9) . . . . ? Mo1 O3 O25 Mo4 64.0(6) . . . . ? Mo1 O3 O25 Mo6 -75.3(4) . . . . ? Mo1 O3 O25 Si08 174.0(4) . . . . ? Mo1 O3 O25 O11 126.4(4) . . . 3_676 ? Mo4 O28 O15 Mo2 151.0(8) 3_676 . . . ? Mo4 O2 O23 Mo3 156.0(9) . . . 3_676 ? Mo6 O32 O13 Mo2 -152.2(6) . . . . ? Mo6 O29 O19 Mo5 152.9(7) 3_676 . . . ? Mo3 O30 O20 Mo5 -143.8(6) . . . . ? Mo3 O31 O35 Mo1 155.1(9) . . . . ? Mo3 O33 O17 Mo2 143.5(6) . . . . ? Mo3 O2 O23 Mo4 -156.0(9) 3_676 . . . ? Mo3 O3 O25 Mo1 85.1(5) . . . . ? Mo3 O3 O25 Mo4 149.2(4) . . . . ? Mo3 O3 O25 Mo6 9.8(8) . . . . ? Mo3 O3 O25 Si08 -100.9(5) . . . . ? Mo3 O3 O25 O11 -148.5(5) . . . 3_676 ? Mo2 O32 O13 Mo6 152.2(6) . . . . ? Mo2 O28 O15 Mo4 -151.0(8) . . . 3_676 ? Mo2 O33 O17 Mo3 -143.5(6) . . . . ? Mo2 O34 O21 Mo5 143.9(6) . . . 3_676 ? Mo5 O30 O20 Mo3 143.8(6) . . . . ? Mo5 O27 O24 Mo1 -150.8(8) . . . . ? Mo5 O29 O19 Mo6 -152.9(7) . . . 3_676 ? Mo5 O34 O21 Mo2 -143.9(6) 3_676 . . . ? Mo5 O3 O25 Mo1 -81.4(5) . . . . ? Mo5 O3 O25 Mo4 -17.3(10) . . . . ? Mo5 O3 O25 Mo6 -156.7(4) . . . . ? Mo5 O3 O25 Si08 92.6(6) . . . . ? Mo5 O3 O25 O11 45.0(7) . . . 3_676 ? Co07 N1 C18 C17 169.8(7) 2_646 . . . ? Co07 N1 C2 C22 -170.2(6) 2_646 . . . ? Co07 N4 N2 C1 -163.2(4) . . . . ? Co07 N4 C4 N6 161.8(4) . . . . ? Co07 N8 C10 C24 -169.9(5) 2_556 . . . ? Co07 N8 C14 C15 171.6(6) 2_556 . . . ? Co07 N5 N3 C8 -166.7(4) . . . . ? Co07 N5 C6 N7 165.5(4) . . . . ? Si08 O3 O25 Mo1 -174.0(4) . . . . ? Si08 O3 O25 Mo4 -109.9(6) . . . . ? Si08 O3 O25 Mo6 110.7(5) . . . . ? Si08 O3 O25 O11 -47.6(3) . . . 3_676 ? N1 C18 C17 C26 1.1(13) . . . . ? O4 Mo2 O28 Mo4 -126.9(10) . . . 3_676 ? O4 Mo2 O28 O15 -19.7(15) . . . . ? O4 Mo2 O34 Mo5 119.6(9) . . . 3_676 ? O4 Mo2 O34 O21 32.6(12) . . . . ? O4 Mo2 O13 Mo6 -125.8(11) . . . . ? O4 Mo2 O13 O32 -24.5(11) . . . . ? N4 N2 C1 N6 -0.1(6) . . . . ? N4 N2 C1 C26 179.1(5) . . . . ? N6 C1 C26 C22 110.1(7) . . . . ? N6 C1 C26 C17 -68.9(9) . . . . ? N6 C20 C7 C23 -43.3(9) . . . . ? N6 C20 C7 C3 -166.5(7) . . . . ? N8 C10 C24 C12 -1.4(10) . . . . ? N8 C14 C15 C12 -0.7(12) . . . . ? N2 N4 C4 N6 0.1(6) . . . . ? N2 C1 C26 C22 -69.0(9) . . . . ? N2 C1 C26 C17 111.9(8) . . . . ? N5 N3 C8 N7 0.0(7) . . . . ? N5 N3 C8 C12 -175.8(5) . . . . ? N3 N5 C6 N7 1.2(7) . . . . ? N3 C8 C12 C24 -57.1(9) . . . . ? N3 C8 C12 C15 121.2(7) . . . . ? O8 Mo1 O12 Mo4 -55.7(4) . . . . ? O8 Mo1 O27 Mo5 -40.7(15) . . . . ? O8 Mo1 O27 O24 -150.3(10) . . . . ? O8 Mo1 O24 Mo5 40.4(15) . . . . ? O8 Mo1 O24 O27 68.5(19) . . . . ? O8 Mo6 O13 Mo2 -135.7(11) . . . . ? O8 Mo6 O13 O32 119.1(10) . . . . ? O10 Mo4 O2 Mo3 -127.8(14) . . . 3_676 ? O10 Mo4 O2 O23 112.2(13) . . . . ? O10 Mo6 O8 Mo1 -54.9(5) . . . . ? O10 Mo6 O13 Mo2 -46.9(14) . . . . ? O10 Mo6 O13 O32 -152.1(8) . . . . ? N7 C8 C12 C24 127.7(7) . . . . ? N7 C8 C12 C15 -54.1(9) . . . . ? N7 C16 C9 C13 61.2(7) . . . . ? N7 C16 C9 C5 -176.3(6) . . . . ? O12 Mo1 O27 Mo5 -130.3(11) . . . . ? O12 Mo1 O27 O24 120.0(13) . . . . ? O12 Mo1 O24 Mo5 -91.1(5) . . . . ? O12 Mo1 O24 O27 -63.1(13) . . . . ? O12 Mo4 O10 Mo6 -55.3(5) . . . . ? O12 Mo4 O2 Mo3 -36.4(18) . . . 3_676 ? O12 Mo4 O2 O23 -156.4(10) . . . . ? O14 Mo5 O30 Mo3 122.7(9) . . . . ? O14 Mo5 O30 O20 35.5(16) . . . . ? O14 Mo5 O27 Mo1 -130.6(11) . . . . ? O14 Mo5 O27 O24 -26.8(16) . . . . ? O14 Mo5 O29 Mo6 -121.9(12) . . . 3_676 ? O14 Mo5 O29 O19 -15.8(12) . . . . ? O16 Mo6 O8 Mo1 -153.2(5) . . . . ? O16 Mo6 O13 Mo2 119.5(11) . . . . ? O16 Mo6 O13 O32 14.3(11) . . . . ? C1 N6 C4 N4 -0.2(6) . . . . ? C1 N6 C20 C7 -65.1(8) . . . . ? C1 C26 C17 C18 179.2(7) . . . . ? O18 Mo4 O10 Mo6 -152.4(4) . . . . ? O18 Mo4 O2 Mo3 126.6(13) . . . 3_676 ? O18 Mo4 O2 O23 6.6(15) . . . . ? C4 N4 N2 C1 0.0(6) . . . . ? C4 N6 C1 N2 0.2(6) . . . . ? C4 N6 C1 C26 -179.1(5) . . . . ? C4 N6 C20 C7 107.8(7) . . . . ? O30 Mo3 O31 Mo1 16.5(13) . . . . ? O30 Mo3 O31 O35 -99.6(15) . . . . ? O30 Mo3 O17 Mo2 40.4(12) . . . . ? O30 Mo3 O17 O33 129.8(11) . . . . ? O30 Mo5 O27 Mo1 -16.5(12) . . . . ? O30 Mo5 O27 O24 87.3(15) . . . . ? O30 Mo5 O29 Mo6 128.1(13) . . . 3_676 ? O30 Mo5 O29 O19 -125.8(11) . . . . ? O22 Mo1 O12 Mo4 -153.6(4) . . . . ? O22 Mo1 O27 Mo5 124.3(10) . . . . ? O22 Mo1 O27 O24 14.7(14) . . . . ? O22 Mo1 O24 Mo5 165.3(5) . . . . ? O22 Mo1 O24 O27 -166.7(13) . . . . ? O27 Mo1 O12 Mo4 90.5(5) . . . . ? O27 Mo1 O24 Mo5 -28.1(10) . . . . ? O27 Mo5 O30 Mo3 12.9(10) . . . . ? O27 Mo5 O30 O20 -74.3(15) . . . . ? O27 Mo5 O29 Mo6 44.2(16) . . . 3_676 ? O27 Mo5 O29 O19 150.3(9) . . . . ? O26 Mo3 O31 Mo1 125.5(12) . . . . ? O26 Mo3 O31 O35 9.4(16) . . . . ? O26 Mo3 O17 Mo2 -123.2(8) . . . . ? O26 Mo3 O17 O33 -33.7(12) . . . . ? C6 N5 N3 C8 -0.7(6) . . . . ? C6 N7 C8 N3 0.7(7) . . . . ? C6 N7 C8 C12 176.5(6) . . . . ? C6 N7 C16 C9 76.9(7) . . . . ? C8 N7 C6 N5 -1.2(7) . . . . ? C8 N7 C16 C9 -93.9(7) . . . . ? C8 C12 C24 C10 177.8(6) . . . . ? C8 C12 C15 C14 -177.0(7) . . . . ? O32 Mo6 O8 Mo1 114.2(5) . . . . ? O32 Mo6 O13 Mo2 105.2(16) . . . . ? O32 Mo2 O28 Mo4 45(2) . . . 3_676 ? O32 Mo2 O28 O15 152.6(12) . . . . ? O32 Mo2 O34 Mo5 30.6(10) . . . 3_676 ? O32 Mo2 O34 O21 -56.5(12) . . . . ? O32 Mo2 O13 Mo6 -101.3(16) . . . . ? C10 N8 C14 C15 -1.0(11) . . . . ? O7 C19 C5 C9 56.7(10) . . . . ? C14 N8 C10 C24 2.1(10) . . . . ? C16 N7 C6 N5 -174.0(5) . . . . ? C16 N7 C8 N3 173.0(6) . . . . ? C16 N7 C8 C12 -11.2(10) . . . . ? C16 C9 C5 C19 -174.2(7) . . . . ? O28 Mo4 O10 Mo6 2.9(8) 3_676 . . . ? O28 Mo4 O2 Mo3 18.1(14) 3_676 . . 3_676 ? O28 Mo4 O2 O23 -101.9(13) 3_676 . . . ? O28 Mo2 O34 Mo5 -129.0(10) . . . 3_676 ? O28 Mo2 O34 O21 144.0(12) . . . . ? O28 Mo2 O13 Mo6 70.4(13) . . . . ? O28 Mo2 O13 O32 171.7(9) . . . . ? C18 N1 C2 C22 1.1(11) . . . . ? C20 N6 C1 N2 174.2(6) . . . . ? C20 N6 C1 C26 -5.1(9) . . . . ? C20 N6 C4 N4 -174.5(5) . . . . ? C20 C7 C23 C25 -178.6(7) . . . . ? C20 C7 C3 C21 175.1(8) . . . . ? C22 C26 C17 C18 0.2(12) . . . . ? C24 C12 C15 C14 1.4(11) . . . . ? C26 C22 C2 N1 0.1(12) . . . . ? C13 C9 C5 C19 -50.0(9) . . . . ? O31 Mo1 O12 Mo4 1.4(8) . . . . ? O31 Mo1 O27 Mo5 15.9(11) . . . . ? O31 Mo1 O27 O24 -93.8(13) . . . . ? O31 Mo1 O24 Mo5 57.4(6) . . . . ? O31 Mo1 O24 O27 85.4(13) . . . . ? O31 Mo3 O17 Mo2 123.4(9) . . . . ? O31 Mo3 O17 O33 -147.1(12) . . . . ? O33 Mo3 O31 Mo1 -135.9(13) . . . . ? O33 Mo3 O31 O35 108.0(14) . . . . ? O33 Mo3 O17 Mo2 -89.4(14) . . . . ? O33 Mo2 O28 Mo4 -38.6(11) . . . 3_676 ? O33 Mo2 O28 O15 68.6(14) . . . . ? O33 Mo2 O34 Mo5 -68.8(16) . . . 3_676 ? O33 Mo2 O34 O21 -155.9(10) . . . . ? O33 Mo2 O13 Mo6 147.3(12) . . . . ? O33 Mo2 O13 O32 -111.4(10) . . . . ? C7 C23 C25 O9 60.1(11) . . . . ? O9 C21 C3 C7 -48.4(12) . . . . ? C15 C12 C24 C10 -0.4(10) . . . . ? C2 N1 C18 C17 -1.7(12) . . . . ? C2 C22 C26 C1 -179.8(6) . . . . ? C2 C22 C26 C17 -0.7(11) . . . . ? O29 Mo6 O8 Mo1 3.7(8) 3_676 . . . ? O29 Mo6 O13 Mo2 9.2(11) 3_676 . . . ? O29 Mo6 O13 O32 -96.0(10) 3_676 . . . ? O29 Mo5 O30 Mo3 -122.3(11) . . . . ? O29 Mo5 O30 O20 150.4(16) . . . . ? O29 Mo5 O27 Mo1 62.5(13) . . . . ? O29 Mo5 O27 O24 166.2(13) . . . . ? O5 Mo6 O8 Mo1 37.2(5) . . . . ? O5 Mo6 O13 Mo2 -34.3(10) . . . . ? O5 Mo6 O13 O32 -139.6(11) . . . . ? O5 Mo2 O28 Mo4 63.7(11) . . . 3_676 ? O5 Mo2 O28 O15 171.0(14) . . . . ? O5 Mo2 O34 Mo5 -31.8(8) . . . 3_676 ? O5 Mo2 O34 O21 -118.8(12) . . . . ? O5 Mo2 O13 Mo6 34.2(10) . . . . ? O5 Mo2 O13 O32 135.5(12) . . . . ? O5 Mo5 O30 Mo3 -70.1(10) 3_676 . . . ? O5 Mo5 O30 O20 -157.3(15) 3_676 . . . ? O5 Mo5 O27 Mo1 71.2(11) 3_676 . . . ? O5 Mo5 O27 O24 174.9(15) 3_676 . . . ? O5 Mo5 O29 Mo6 33.3(10) 3_676 . . 3_676 ? O5 Mo5 O29 O19 139.4(12) 3_676 . . . ? O5 Si08 O11 Mo4 -50.2(5) 3_676 . . 3_676 ? O5 Si08 O11 Mo4 129.8(5) . . . 3_676 ? O5 Si08 O11 Mo3 71.1(4) 3_676 . . . ? O5 Si08 O11 Mo3 -108.9(4) . . . . ? O5 Si08 O11 Mo2 6.7(4) . . . . ? O5 Si08 O11 Mo2 -173.3(4) 3_676 . . . ? O5 Si08 O11 O25 122.1(4) . . . 3_676 ? O5 Si08 O11 O25 -57.9(4) 3_676 . . 3_676 ? O5 Si08 O3 Mo1 114.1(5) 3_676 . . . ? O5 Si08 O3 Mo1 -65.9(5) . . . . ? O5 Si08 O3 Mo3 61.1(5) . . . . ? O5 Si08 O3 Mo3 -118.9(5) 3_676 . . . ? O5 Si08 O3 Mo5 173.8(4) . . . . ? O5 Si08 O3 Mo5 -6.2(4) 3_676 . . . ? O5 Si08 O3 O25 121.1(4) 3_676 . . . ? O5 Si08 O3 O25 -58.9(4) . . . . ? O5 Si08 O25 Mo1 124.5(5) . . . . ? O5 Si08 O25 Mo1 -55.5(5) 3_676 . . . ? O5 Si08 O25 Mo4 -112.6(5) . . . . ? O5 Si08 O25 Mo4 67.4(5) 3_676 . . . ? O5 Si08 O25 Mo6 -173.0(3) 3_676 . . . ? O5 Si08 O25 Mo6 7.0(3) . . . . ? O5 Si08 O25 O11 59.9(4) 3_676 . . 3_676 ? O5 Si08 O25 O11 -120.1(4) . . . 3_676 ? O5 Si08 O25 O3 118.1(4) . . . . ? O5 Si08 O25 O3 -61.9(4) 3_676 . . . ? O34 Mo2 O28 Mo4 121.2(12) . . . 3_676 ? O34 Mo2 O28 O15 -131.5(15) . . . . ? O34 Mo2 O13 Mo6 -9.8(12) . . . . ? O34 Mo2 O13 O32 91.5(11) . . . . ? O34 Mo5 O30 Mo3 -39.9(13) 3_676 . . . ? O34 Mo5 O30 O20 -127.1(14) 3_676 . . . ? O34 Mo5 O27 Mo1 126.0(12) 3_676 . . . ? O34 Mo5 O27 O24 -130.2(16) 3_676 . . . ? O34 Mo5 O29 Mo6 -9.2(13) 3_676 . . 3_676 ? O34 Mo5 O29 O19 96.9(10) 3_676 . . . ? O11 Mo4 O10 Mo6 36.3(5) 3_676 . . . ? O11 Mo4 O2 Mo3 -28.1(12) 3_676 . . 3_676 ? O11 Mo4 O2 O23 -148.1(15) 3_676 . . . ? O11 Mo3 O31 Mo1 -64.7(13) . . . . ? O11 Mo3 O31 O35 179.2(14) . . . . ? O11 Mo3 O17 Mo2 29.2(7) . . . . ? O11 Mo3 O17 O33 118.6(12) . . . . ? O11 Mo2 O28 Mo4 27.9(9) . . . 3_676 ? O11 Mo2 O28 O15 135.1(16) . . . . ? O11 Mo2 O34 Mo5 -73.8(10) . . . 3_676 ? O11 Mo2 O34 O21 -160.8(11) . . . . ? O11 Mo2 O13 Mo6 77.5(11) . . . . ? O11 Mo2 O13 O32 178.8(10) . . . . ? O11 Si08 O5 Mo6 115.6(5) . . . . ? O11 Si08 O5 Mo6 -64.4(5) 3_676 . . . ? O11 Si08 O5 Mo2 173.5(4) 3_676 . . . ? O11 Si08 O5 Mo2 -6.5(4) . . . . ? O11 Si08 O5 Mo5 -121.2(5) . . . 3_676 ? O11 Si08 O5 Mo5 58.8(5) 3_676 . . 3_676 ? O11 Si08 O3 Mo1 48.4(5) 3_676 . . . ? O11 Si08 O3 Mo1 -131.6(5) . . . . ? O11 Si08 O3 Mo3 175.4(4) 3_676 . . . ? O11 Si08 O3 Mo3 -4.6(4) . . . . ? O11 Si08 O3 Mo5 108.2(4) . . . . ? O11 Si08 O3 Mo5 -71.8(4) 3_676 . . . ? O11 Si08 O3 O25 55.4(4) 3_676 . . . ? O11 Si08 O3 O25 -124.6(4) . . . . ? O11 Si08 O25 Mo1 -115.4(5) 3_676 . . . ? O11 Si08 O25 Mo1 64.6(5) . . . . ? O11 Si08 O25 Mo4 7.5(4) 3_676 . . . ? O11 Si08 O25 Mo4 -172.5(4) . . . . ? O11 Si08 O25 Mo6 127.1(5) 3_676 . . . ? O11 Si08 O25 Mo6 -52.9(5) . . . . ? O11 Si08 O25 O11 180.002(1) . . . 3_676 ? O11 Si08 O25 O3 -121.8(4) 3_676 . . . ? O11 Si08 O25 O3 58.2(4) . . . . ? C9 C13 C11 O7 -55.7(10) . . . . ? O2 Mo4 O10 Mo6 90.5(5) . . . . ? O2 Mo3 O31 Mo1 -39.2(17) 3_676 . . . ? O2 Mo3 O31 O35 -155.2(13) 3_676 . . . ? O2 Mo3 O17 Mo2 -13.3(9) 3_676 . . . ? O2 Mo3 O17 O33 76.1(12) 3_676 . . . ? O3 Mo1 O12 Mo4 34.0(4) . . . . ? O3 Mo1 O27 Mo5 -29.6(9) . . . . ? O3 Mo1 O27 O24 -139.2(14) . . . . ? O3 Mo1 O24 Mo5 6.2(4) . . . . ? O3 Mo1 O24 O27 34.3(13) . . . . ? O3 Mo3 O31 Mo1 -30.4(11) . . . . ? O3 Mo3 O31 O35 -146.4(16) . . . . ? O3 Mo3 O17 Mo2 70.4(9) . . . . ? O3 Mo3 O17 O33 159.9(11) . . . . ? O3 Mo5 O30 Mo3 -28.7(8) . . . . ? O3 Mo5 O30 O20 -115.9(16) . . . . ? O3 Mo5 O27 Mo1 29.1(9) . . . . ? O3 Mo5 O27 O24 132.8(16) . . . . ? O3 Mo5 O29 Mo6 70.0(12) . . . 3_676 ? O3 Mo5 O29 O19 176.1(10) . . . . ? O3 Si08 O5 Mo6 -129.8(5) 3_676 . . . ? O3 Si08 O5 Mo6 50.2(5) . . . . ? O3 Si08 O5 Mo2 108.1(4) 3_676 . . . ? O3 Si08 O5 Mo2 -71.9(4) . . . . ? O3 Si08 O5 Mo5 173.5(4) . . . 3_676 ? O3 Si08 O5 Mo5 -6.5(4) 3_676 . . 3_676 ? O3 Si08 O11 Mo4 63.1(5) 3_676 . . 3_676 ? O3 Si08 O11 Mo4 -116.9(5) . . . 3_676 ? O3 Si08 O11 Mo3 -175.6(4) 3_676 . . . ? O3 Si08 O11 Mo3 4.4(4) . . . . ? O3 Si08 O11 Mo2 120.0(5) . . . . ? O3 Si08 O11 Mo2 -60.0(5) 3_676 . . . ? O3 Si08 O11 O25 -124.5(4) . . . 3_676 ? O3 Si08 O11 O25 55.5(4) 3_676 . . 3_676 ? O3 Si08 O25 Mo1 6.5(4) . . . . ? O3 Si08 O25 Mo1 -173.5(4) 3_676 . . . ? O3 Si08 O25 Mo4 129.4(6) . . . . ? O3 Si08 O25 Mo4 -50.6(6) 3_676 . . . ? O3 Si08 O25 Mo6 68.9(5) 3_676 . . . ? O3 Si08 O25 Mo6 -111.1(5) . . . . ? O3 Si08 O25 O11 -58.2(4) 3_676 . . 3_676 ? O3 Si08 O25 O11 121.8(4) . . . 3_676 ? O3 Si08 O25 O3 179.999(2) 3_676 . . . ? O25 Mo1 O12 Mo4 6.5(4) . . . . ? O25 Mo1 O27 Mo5 -64.7(11) . . . . ? O25 Mo1 O27 O24 -174.3(13) . . . . ? O25 Mo1 O24 Mo5 -22.1(6) . . . . ? O25 Mo1 O24 O27 6.0(14) . . . . ? O25 Mo4 O10 Mo6 6.9(4) . . . . ? O25 Mo4 O2 Mo3 -61.2(14) . . . 3_676 ? O25 Mo4 O2 O23 178.8(13) . . . . ? O25 Mo6 O8 Mo1 6.8(4) . . . . ? O25 Mo6 O13 Mo2 -70.1(11) . . . . ? O25 Mo6 O13 O32 -175.3(10) . . . . ? O25 Si08 O5 Mo6 -7.6(4) . . . . ? O25 Si08 O5 Mo6 172.4(4) 3_676 . . . ? O25 Si08 O5 Mo2 50.3(5) 3_676 . . . ? O25 Si08 O5 Mo2 -129.7(5) . . . . ? O25 Si08 O5 Mo5 115.6(5) . . . 3_676 ? O25 Si08 O5 Mo5 -64.4(5) 3_676 . . 3_676 ? O25 Si08 O11 Mo4 -172.3(4) . . . 3_676 ? O25 Si08 O11 Mo4 7.6(4) 3_676 . . 3_676 ? O25 Si08 O11 Mo3 -51.0(5) . . . . ? O25 Si08 O11 Mo3 129.0(5) 3_676 . . . ? O25 Si08 O11 Mo2 64.5(5) . . . . ? O25 Si08 O11 Mo2 -115.5(5) 3_676 . . . ? O25 Si08 O11 O25 180.0 . . . 3_676 ? O25 Si08 O3 Mo1 -7.0(4) . . . . ? O25 Si08 O3 Mo1 173.0(4) 3_676 . . . ? O25 Si08 O3 Mo3 -60.0(5) 3_676 . . . ? O25 Si08 O3 Mo3 120.0(5) . . . . ? O25 Si08 O3 Mo5 -127.2(5) . . . . ? O25 Si08 O3 Mo5 52.8(5) 3_676 . . . ? O25 Si08 O3 O25 179.998(3) 3_676 . . . ? C19 O7 C11 C13 62.4(10) . . . . ? C21 O9 C25 C23 -59.4(11) . . . . ? C11 O7 C19 C5 -62.5(9) . . . . ? C11 C13 C9 C16 171.4(7) . . . . ? C11 C13 C9 C5 48.9(9) . . . . ? C23 C7 C3 C21 47.0(10) . . . . ? C3 C7 C23 C25 -53.5(10) . . . . ? C25 O9 C21 C3 54.3(12) . . . . ? O21 Mo2 O28 Mo4 135.8(11) . . . 3_676 ? O21 Mo2 O28 O15 -116.9(14) . . . . ? O21 Mo2 O34 Mo5 87.0(15) . . . 3_676 ? O21 Mo2 O13 Mo6 -34.2(11) . . . . ? O21 Mo2 O13 O32 67.1(10) . . . . ? O21 Mo5 O30 Mo3 -60.8(17) 3_676 . . . ? O21 Mo5 O30 O20 -148.0(12) 3_676 . . . ? O21 Mo5 O27 Mo1 141.7(11) 3_676 . . . ? O21 Mo5 O27 O24 -114.6(15) 3_676 . . . ? O21 Mo5 O29 Mo6 -32.2(13) 3_676 . . 3_676 ? O21 Mo5 O29 O19 73.9(10) 3_676 . . . ? O19 Mo6 O8 Mo1 -11.3(18) 3_676 . . . ? O19 Mo6 O13 Mo2 32.5(11) 3_676 . . . ? O19 Mo6 O13 O32 -72.7(10) 3_676 . . . ? O19 Mo5 O30 Mo3 -142.1(10) . . . . ? O19 Mo5 O30 O20 130.6(15) . . . . ? O19 Mo5 O27 Mo1 90.5(14) . . . . ? O19 Mo5 O27 O24 -165.8(12) . . . . ? O19 Mo5 O29 Mo6 -106.1(18) . . . 3_676 ? O23 Mo4 O10 Mo6 113.2(5) . . . . ? O23 Mo4 O2 Mo3 120(2) . . . 3_676 ? O23 Mo3 O31 Mo1 -41(2) 3_676 . . . ? O23 Mo3 O31 O35 -157.3(12) 3_676 . . . ? O23 Mo3 O17 Mo2 -33.0(9) 3_676 . . . ? O23 Mo3 O17 O33 56.5(12) 3_676 . . . ? O17 Mo3 O31 Mo1 -122.5(14) . . . . ? O17 Mo3 O31 O35 121.4(15) . . . . ? O17 Mo2 O28 Mo4 -17.7(12) . . . 3_676 ? O17 Mo2 O28 O15 89.6(14) . . . . ? O17 Mo2 O34 Mo5 -44.3(13) . . . 3_676 ? O17 Mo2 O34 O21 -131.4(10) . . . . ? O17 Mo2 O13 Mo6 134.8(13) . . . . ? O17 Mo2 O13 O32 -123.9(11) . . . . ? O15 Mo4 O10 Mo6 -7.7(18) 3_676 . . . ? O15 Mo4 O2 Mo3 39.5(14) 3_676 . . 3_676 ? O15 Mo4 O2 O23 -80.5(13) 3_676 . . . ? O15 Mo2 O28 Mo4 -107(2) . . . 3_676 ? O15 Mo2 O34 Mo5 -144.4(10) . . . 3_676 ? O15 Mo2 O34 O21 128.6(11) . . . . ? O15 Mo2 O13 Mo6 96.0(13) . . . . ? O15 Mo2 O13 O32 -162.7(9) . . . . ? O13 Mo6 O8 Mo1 90.1(5) . . . . ? O13 Mo2 O28 Mo4 36.4(15) . . . 3_676 ? O13 Mo2 O28 O15 143.7(13) . . . . ? O13 Mo2 O34 Mo5 7.7(10) . . . 3_676 ? O13 Mo2 O34 O21 -79.3(12) . . . . ? O20 Mo3 O31 Mo1 37.4(13) . . . . ? O20 Mo3 O31 O35 -78.6(15) . . . . ? O20 Mo3 O17 Mo2 61.6(16) . . . . ? O20 Mo3 O17 O33 151.1(11) . . . . ? O20 Mo5 O30 Mo3 87.2(17) . . . . ? O20 Mo5 O27 Mo1 -38.4(11) . . . . ? O20 Mo5 O27 O24 65.3(15) . . . . ? O20 Mo5 O29 Mo6 139.3(12) . . . 3_676 ? O20 Mo5 O29 O19 -114.6(11) . . . . ? O24 Mo1 O12 Mo4 111.5(5) . . . . ? O24 Mo1 O27 Mo5 109.6(19) . . . . ? O24 Mo5 O30 Mo3 31.8(10) . . . . ? O24 Mo5 O30 O20 -55.4(15) . . . . ? O24 Mo5 O27 Mo1 -104(2) . . . . ? O24 Mo5 O29 Mo6 54.1(18) . . . 3_676 ? O24 Mo5 O29 O19 160.1(9) . . . . ? O35 Mo1 O12 Mo4 -19.4(17) . . . . ? O35 Mo1 O27 Mo5 37.1(11) . . . . ? O35 Mo1 O27 O24 -72.5(13) . . . . ? O35 Mo1 O24 Mo5 78.8(6) . . . . ? O35 Mo1 O24 O27 106.8(13) . . . . ? O35 Mo3 O31 Mo1 116(2) . . . . ? O35 Mo3 O17 Mo2 142.4(9) . . . . ? O35 Mo3 O17 O33 -128.2(11) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 152 40 '4 H2O' 2 0.005 0.084 0.487 15 3 ' ' 3 -0.006 0.910 0.514 15 3 ' ' 4 0.500 0.500 0.500 152 40 '4 H2O' 5 0.494 0.584 0.013 15 3 ' ' 6 0.506 0.410 0.986 15 3 ' '