#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:28:02 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296453 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249425.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_7249425 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 '2(Mo12 O40 Si), 2(C26 H40 Cu N8 O5), 7.5(H2 O)' _chemical_formula_sum 'C52 H95 Cu2 Mo24 N16 O97.5 Si2' _chemical_formula_weight 4990.25 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2024-06-09 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-06-10 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 89.2190(10) _cell_angle_beta 83.5790(10) _cell_angle_gamma 62.0770(10) _cell_formula_units_Z 1 _cell_length_a 12.5392(3) _cell_length_b 13.1412(3) _cell_length_c 21.0778(5) _cell_measurement_reflns_used 9242 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 25.52 _cell_measurement_theta_min 2.52 _cell_volume 3046.62(13) _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 0.991 _diffrn_measured_fraction_theta_max 0.992 _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 0.0792 _diffrn_reflns_av_unetI/netI 0.0474 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 75398 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.022 _diffrn_reflns_theta_min 1.986 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.860 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6055 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1351 before and 0.0938 after correction. The Ratio of minimum to maximum transmission is 0.8120. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 2.720 _exptl_crystal_description block _exptl_crystal_F_000 2393 _refine_diff_density_max 1.937 _refine_diff_density_min -1.539 _refine_diff_density_rms 0.177 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 984 _refine_ls_number_reflns 11914 _refine_ls_number_restraints 111 _refine_ls_restrained_S_all 1.161 _refine_ls_R_factor_all 0.0876 _refine_ls_R_factor_gt 0.0680 _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^)+53.0968P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1329 _refine_ls_wR_factor_ref 0.1450 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9539 _reflns_number_total 11914 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00897a2.cif _cod_data_source_block 3 _cod_depositor_comments 'Adding full bibliography for 7249423--7249426.cif.' _cod_original_cell_volume 3046.63(13) _cod_original_formula_sum 'C52 H95 Cu2 Mo24 N16 O97.50 Si2' _cod_database_code 7249425 _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, All N(H,H) groups At 1.5 times of: All O(H,H) groups 2. Restrained distances C11-H11A 1.14 with sigma of 0.02 H11B-C11 1.12 with sigma of 0.02 Cu1-H3WA \\sim Cu1-H3WB with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(O7) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O12) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O54) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Fixed Sof: Mo8(0.5) O54(0.5) O33(0.5) O56(0.5) O53(0.5) O19(0.5) O43(0.5) O11(0.5) O45(0.5) O57(0.5) O47(0.5) O3(0.5) O25(0.5) O51(0.5) O7(0.5) Mo3(0.5) O39(0.5) O52(0.5) O55(0.5) O21(0.5) O23(0.5) O38(0.5) C25(0.5) H25A(0.5) H25B(0.5) C27(0.5) H27A(0.5) H27B(0.5) 5.a Free rotating group: O3W(H3WA,H3WB), O17(H17A,H17B), O1(H1A,H1B) 5.b Rotating group: O2W(H2WA,H2WB), O1W(H1WA,H1WB) 5.c Ternary CH refined with riding coordinates: C22(H22), C5(H5) 5.d Secondary CH2 refined with riding coordinates: N29(H29A,H29B), C18(H18A,H18B), C24(H24A,H24B), C26(H26A,H26B), C7(H7A,H7B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C3(H3A,H3B), C25(H25A,H25B), C27(H27A,H27B) 5.e Aromatic/amide H refined with riding coordinates: C6(H6), C8(H8), C12(H12), C14(H14), C16(H16), C13(H13), C15(H15), C2(H2), C17(H17), C9(H9) ; _shelx_res_file ; TITL 20230919_gy03_0m_a.res in P-1 3_sq.res created by SHELXL-2018/3 at 19:40:50 on 09-Jun-2024 REM Old TITL 20230919_GY03_0m in P-1 REM SHELXT solution in P-1 REM R1 0.220, Rweak 0.027, Alpha 0.075, Orientation as input REM Formula found by SHELXT: C54 N26 N5 Si Cu3 Mo10 CELL 0.71073 12.5392 13.1412 21.0778 89.219 83.579 62.077 ZERR 1 0.0003 0.0003 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H Cu Mo N O Si UNIT 52 95 2 24 16 97.5 2 ISOR 0.01 0.02 O7 C23 C11 O49 SADI Cu1 H3Wa Cu1 H3Wb ISOR 0.01 0.02 O12 O40 O50 O27 ISOR 0.01 0.02 O7 ISOR 0.01 0.02 O54 O31 O2 O35 O9 O53 ISOR 0.01 0.02 O37 DFIX 1.14 C11 H11a DFIX 1.12 H11b C11 ISOR 0.01 0.02 C27 ISOR 0.01 0.02 C25 ISOR 0.01 0.02 O3W L.S. 5 0 21 PLAN 7 TEMP 23 CONF FREE O38 C27 FREE C25 H27a FREE O7 C25 FREE C27 C25 FREE C27 H25b MORE -1 BOND $H ABIN fmap 2 53 acta SHEL 999 0.81 OMIT -1 -3 7 OMIT 1 -5 1 OMIT 1 -3 3 OMIT 1 -3 4 REM REM REM WGHT 0.000000 53.096802 FVAR 0.32138 MO1 4 0.757530 0.748059 0.576789 11.00000 0.04204 0.02639 = 0.04977 -0.01160 0.01618 -0.01648 MO4 4 1.010749 0.445329 0.335424 11.00000 0.06551 0.04609 = 0.02526 -0.00320 0.00027 -0.03760 MO6 4 0.012325 1.160681 1.128805 11.00000 0.05351 0.04578 = 0.03131 -0.01108 -0.00122 -0.02928 MO8 4 1.018954 0.767358 0.488865 10.50000 0.05203 0.02691 = 0.03014 -0.00609 0.00123 -0.02618 MO10 4 0.797184 0.716716 0.408546 11.00000 0.05051 0.03138 = 0.04853 0.00987 -0.01883 -0.02265 MO12 4 0.175734 1.145787 0.978732 11.00000 0.04324 0.04557 = 0.05245 -0.00500 -0.00460 -0.02934 MO13 4 0.763730 0.468080 0.443795 11.00000 0.04331 0.04499 = 0.05010 -0.01290 -0.01377 -0.01282 MO7 4 0.145433 0.697436 1.001383 11.00000 0.05302 0.03572 = 0.05465 -0.01113 0.00863 -0.02253 MO2 4 0.781458 0.473306 0.609833 11.00000 0.04374 0.05055 = 0.04081 0.00638 0.01591 -0.01137 MO9 4 0.187158 0.961237 0.855235 11.00000 0.04420 0.07077 = 0.03050 -0.00945 0.00956 -0.02748 MO5 4 0.319886 0.844665 0.996274 11.00000 0.02718 0.07089 = 0.06973 -0.02017 0.00193 -0.01810 MO11 4 0.128273 0.860952 1.136203 11.00000 0.06288 0.06821 = 0.03179 0.00517 -0.01262 -0.02857 CU1 3 0.484536 0.522149 0.755515 11.00000 0.05636 0.03593 = 0.06188 -0.00629 -0.02156 -0.01590 SI1 7 0.000000 1.000000 1.000000 10.50000 0.02508 0.03400 = 0.02458 -0.00776 0.00044 -0.01519 SI2 7 1.000000 0.500000 0.500000 10.50000 0.03458 0.02694 = 0.02658 -0.00499 0.00198 -0.01454 O29 6 1.004150 0.890422 0.476073 11.00000 0.08653 0.04833 = 0.04258 -0.00179 0.00064 -0.04802 O4 6 0.668347 0.471411 0.658673 11.00000 0.05109 0.06194 = 0.05889 0.00015 0.00962 -0.03461 O5 6 0.209908 0.555610 1.004220 11.00000 0.07599 0.04318 = 0.05724 0.00302 0.01072 -0.01522 O8 6 0.663021 0.443592 0.411890 11.00000 0.05356 0.06103 = 0.08822 -0.00479 -0.01181 -0.03941 O10 6 0.193741 0.795549 1.199700 11.00000 0.07108 0.05984 = 0.06474 0.01448 -0.02649 -0.02010 O12 6 0.885235 0.421357 0.364884 11.00000 0.08555 0.04854 = 0.12046 -0.02063 0.03178 -0.04954 O14 6 0.259693 1.212501 0.973573 11.00000 0.08224 0.11310 = 0.06492 0.00946 -0.01235 -0.08242 O16 6 0.106684 0.717895 0.918538 11.00000 0.04264 0.11579 = 0.05819 0.03856 0.00144 -0.02009 N1 5 0.278060 0.722111 0.715318 11.00000 0.05149 0.04635 = 0.04259 -0.00267 -0.00857 -0.01713 O18 6 0.270534 0.950424 0.786748 11.00000 0.08484 0.09164 = 0.05209 -0.02947 0.03333 -0.06043 O20 6 0.022629 1.267559 0.971728 11.00000 0.05100 0.10285 = 0.05452 0.02777 0.01081 -0.01592 O22 6 0.650541 0.865123 0.616164 11.00000 0.05629 0.05704 = 0.09829 -0.03984 0.01214 -0.00776 N4 5 0.584589 0.570751 0.798916 11.00000 0.04123 0.03567 = 0.05916 0.00145 -0.00939 -0.01629 O6 6 0.525306 1.095441 0.781003 11.00000 0.08991 0.05035 = 0.06702 0.00588 0.00300 -0.04236 O2W 6 0.568924 0.370481 0.789193 11.00000 0.07463 0.03612 = 0.11966 -0.00312 -0.04465 -0.01072 AFIX 7 H2WA 2 0.585818 0.319801 0.759744 11.00000 -1.50000 H2WB 2 0.637738 0.359688 0.798299 11.00000 -1.50000 AFIX 0 N8 5 0.402313 0.667157 0.711477 11.00000 0.04532 0.04193 = 0.05007 -0.00985 -0.01297 -0.01067 N2 5 0.350842 0.815273 0.653486 11.00000 0.05055 0.04297 = 0.05477 -0.00967 -0.00006 -0.02641 O26 6 0.127361 0.862737 0.839939 11.00000 0.03348 0.05507 = 0.16182 0.04024 -0.02698 -0.02268 N7 5 0.700648 0.493863 0.808933 11.00000 0.04295 0.04187 = 0.05044 0.00637 -0.01049 -0.01630 O28 6 -0.030568 0.911338 1.164440 11.00000 0.04888 0.05654 = 0.16614 0.03835 -0.02477 -0.02898 O30 6 0.874564 0.807498 0.549143 11.00000 0.12201 0.14969 = 0.03594 -0.00290 -0.00036 -0.11841 O32 6 0.012225 1.237852 1.189417 11.00000 0.06830 0.10962 = 0.07209 -0.05832 0.00128 -0.04708 O34 6 0.467949 0.769756 0.989761 11.00000 0.02832 0.06831 = 0.09208 -0.00834 -0.01018 -0.00627 O36 6 0.132628 1.163363 1.072018 11.00000 0.04232 0.10051 = 0.06858 0.04006 0.00084 -0.01106 O40 6 0.891901 0.781012 0.423073 11.00000 0.09849 0.12281 = 0.05443 -0.01044 0.00363 -0.08255 O42 6 0.693407 0.816808 0.369208 11.00000 0.06942 0.06893 = 0.06953 0.03284 -0.02051 -0.00719 N3 5 0.661125 0.667270 0.843150 11.00000 0.03857 0.04130 = 0.05507 0.00264 -0.00821 -0.02263 O44 6 0.110489 1.012752 1.152556 11.00000 0.03267 0.05941 = 0.17514 0.02128 -0.01417 -0.02514 O46 6 0.717696 0.615103 0.424019 11.00000 0.06695 0.05181 = 0.14718 -0.04260 0.04323 -0.03903 C1 1 0.249407 0.810323 0.679572 11.00000 0.04450 0.04142 = 0.03909 -0.00490 -0.00200 -0.02065 O50 6 1.017741 0.427458 0.258829 11.00000 0.17662 0.07009 = 0.03069 -0.00325 -0.01043 -0.07307 O54 6 0.898573 0.342500 0.583322 10.50000 0.04688 0.02488 = 0.03012 0.00115 -0.00272 -0.02043 O13 6 0.873629 0.487968 0.664201 11.00000 0.07734 0.08277 = 0.16531 0.06475 -0.05568 -0.06445 O27 6 0.714103 0.769712 0.497292 11.00000 0.10243 0.11946 = 0.06577 -0.00539 0.00023 -0.08685 O59 6 0.706424 0.643305 0.600031 11.00000 0.07228 0.07328 = 0.15472 0.05963 -0.04920 -0.05631 N29 5 1.109524 0.400346 0.866515 11.00000 0.03748 0.05680 = 0.11574 0.04127 -0.01175 -0.01766 AFIX 23 H29A 2 1.164005 0.414939 0.843081 11.00000 -1.20000 H29B 2 1.149603 0.349059 0.894467 11.00000 -1.20000 AFIX 0 O31 6 0.195535 1.090739 0.896262 11.00000 0.11388 0.06348 = 0.07770 -0.01875 -0.04999 -0.01583 C4 1 0.122758 0.895037 0.674084 11.00000 0.05081 0.03906 = 0.02941 -0.01076 0.00213 -0.02147 O2 6 0.297246 0.992086 0.999173 11.00000 0.12082 0.06234 = 0.07723 -0.01500 -0.05267 -0.01351 O33 6 0.907815 0.436358 0.512777 10.50000 0.02278 0.02075 = 0.02314 -0.00945 0.00611 -0.01277 O35 6 0.301363 0.862331 0.904407 11.00000 0.10831 0.05624 = 0.08208 -0.01634 -0.04799 -0.01643 C6 1 0.081612 1.014161 0.673554 11.00000 0.04984 0.04115 = 0.04773 0.00676 -0.00428 -0.02162 AFIX 43 H6 2 0.136049 1.043620 0.673997 11.00000 -1.20000 AFIX 0 C8 1 0.037531 0.854819 0.674023 11.00000 0.04511 0.04415 = 0.04700 -0.01382 0.01345 -0.02007 AFIX 43 H8 2 0.061810 0.776254 0.674610 11.00000 -1.20000 AFIX 0 O9 6 0.281122 0.718843 0.981437 11.00000 0.11522 0.13896 = 0.07211 -0.03302 0.02019 -0.09290 C10 1 0.869832 0.499881 0.850918 11.00000 0.04755 0.03610 = 0.05369 0.01231 -0.00055 -0.02134 O37 6 0.896989 0.615311 0.344442 11.00000 0.08951 0.06310 = 0.12995 -0.01593 0.01906 -0.05311 O56 6 1.115272 0.328222 0.370067 10.50000 0.04831 0.03937 = 0.03829 -0.00265 0.00638 -0.02137 C12 1 0.563862 0.672824 0.820019 11.00000 0.04236 0.03845 = 0.06276 -0.00372 -0.00718 -0.01868 AFIX 43 H12 2 0.490943 0.740084 0.818959 11.00000 -1.20000 AFIX 0 C14 1 0.911281 0.549232 0.894592 11.00000 0.04218 0.05214 = 0.06621 0.01567 -0.01711 -0.02445 AFIX 43 H14 2 0.856984 0.615492 0.918993 11.00000 -1.20000 AFIX 0 C16 1 0.954648 0.396693 0.818636 11.00000 0.05483 0.03485 = 0.07774 0.00906 -0.00407 -0.02154 AFIX 43 H16 2 0.928999 0.361196 0.790446 11.00000 -1.20000 AFIX 0 O53 6 0.735028 0.503642 0.524011 10.50000 0.03502 0.03066 = 0.03562 0.00193 0.00093 -0.01290 N5 5 -0.116136 1.044686 0.672312 11.00000 0.04722 0.05623 = 0.10435 -0.00642 0.01645 -0.01214 C18 1 0.367032 0.889950 0.604420 11.00000 0.05770 0.04724 = 0.07018 -0.00863 0.01354 -0.03071 AFIX 23 H18A 2 0.445423 0.887349 0.605411 11.00000 -1.20000 H18B 2 0.304430 0.969009 0.613638 11.00000 -1.20000 AFIX 6 O3W 6 0.409439 0.454609 0.705777 11.00000 0.15372 0.09620 = 0.10285 0.02634 -0.08000 -0.07510 H3WA 2 0.346396 0.459391 0.728220 11.00000 -1.50000 H3WB 2 0.382281 0.496662 0.674388 11.00000 -1.50000 AFIX 0 O19 6 1.145478 0.712042 0.537404 10.50000 0.03239 0.04251 = 0.03516 -0.01354 0.00138 -0.02160 C20 1 0.744154 0.554378 0.835244 11.00000 0.03904 0.03513 = 0.04340 0.00129 -0.00007 -0.01517 O43 6 -0.126796 1.002685 1.034738 10.50000 0.02755 0.02936 = 0.03256 -0.01748 -0.00022 -0.01334 C22 1 0.581866 0.880963 0.842077 11.00000 0.03576 0.03822 = 0.05627 0.00260 -0.00397 -0.01963 AFIX 13 H22 2 0.499995 0.889913 0.853912 11.00000 -1.20000 AFIX 0 O11 6 1.083508 0.445001 0.434471 10.50000 0.04414 0.02410 = 0.03144 -0.00069 0.00006 -0.01490 C24 1 0.672714 0.768315 0.866323 11.00000 0.05465 0.04905 = 0.07240 0.00390 -0.02236 -0.02792 AFIX 23 H24A 2 0.754218 0.756685 0.852521 11.00000 -1.20000 H24B 2 0.661274 0.772682 0.912676 11.00000 -1.20000 AFIX 0 O45 6 1.075284 0.471962 0.559423 10.50000 0.04532 0.03003 = 0.03024 0.00170 0.00056 -0.02311 O57 6 0.167217 0.707993 1.095441 10.50000 0.05352 0.02669 = 0.04190 0.01269 -0.00434 -0.01700 C26 1 0.505581 1.093072 0.849328 11.00000 0.07064 0.05781 = 0.06115 -0.00833 -0.00792 -0.02747 AFIX 23 H26A 2 0.422395 1.108566 0.861972 11.00000 -1.20000 H26B 2 0.516511 1.153719 0.868510 11.00000 -1.20000 AFIX 0 O47 6 0.113739 0.881363 1.026218 10.50000 0.02439 0.02950 = 0.02511 -0.00596 -0.00215 -0.01410 C13 1 1.074319 0.346884 0.827586 11.00000 0.06196 0.05449 = 0.11130 0.02661 -0.01803 -0.03410 AFIX 43 H13 2 1.129930 0.276955 0.806816 11.00000 -1.20000 AFIX 0 O3 6 0.011012 1.109264 1.021691 10.50000 0.02089 0.02576 = 0.03349 -0.00888 0.00676 -0.00779 O49 6 0.274827 0.845805 1.080051 11.00000 0.11765 0.13871 = 0.09181 -0.03963 0.02382 -0.09898 C7 1 0.590791 0.978968 0.874414 11.00000 0.06340 0.04734 = 0.07231 -0.00601 -0.02076 -0.02778 AFIX 23 H7A 2 0.570313 0.979522 0.920213 11.00000 -1.20000 H7B 2 0.673565 0.967217 0.866469 11.00000 -1.20000 AFIX 0 C15 1 -0.038377 1.085887 0.672388 11.00000 0.06038 0.04393 = 0.06561 -0.00118 0.01186 -0.01140 AFIX 43 H15 2 -0.066265 1.165053 0.671633 11.00000 -1.20000 AFIX 0 O25 6 1.089052 0.364797 0.505037 10.50000 0.02670 0.02426 = 0.02363 -0.00903 -0.00017 -0.01141 C2 1 0.442827 0.722849 0.674910 11.00000 0.04804 0.04305 = 0.07295 -0.01059 -0.00234 -0.01829 AFIX 43 H2 2 0.524671 0.702179 0.664593 11.00000 -1.20000 AFIX 0 C17 1 1.033480 0.497871 0.900625 11.00000 0.03672 0.05934 = 0.09864 0.00993 -0.02470 -0.01766 AFIX 43 H17 2 1.063111 0.530592 0.928178 11.00000 -1.20000 AFIX 0 O51 6 -0.010391 1.015414 1.075348 10.50000 0.02812 0.02874 = 0.01405 -0.01017 0.00434 -0.00638 C9 1 -0.079897 0.931350 0.673104 11.00000 0.03862 0.06122 = 0.10709 -0.02564 0.01596 -0.02459 AFIX 43 H9 2 -0.137166 0.905218 0.673014 11.00000 -1.20000 AFIX 0 C19 1 0.509809 1.006239 0.750306 11.00000 0.08349 0.04615 = 0.06595 0.00437 -0.01269 -0.03074 AFIX 23 H19A 2 0.521735 1.010337 0.704259 11.00000 -1.20000 H19B 2 0.427918 1.017553 0.762382 11.00000 -1.20000 AFIX 0 C5 1 0.359802 0.851192 0.540024 11.00000 0.09336 0.04193 = 0.07478 0.02110 -0.03332 -0.03912 AFIX 13 H5 2 0.275667 0.865665 0.540199 11.00000 -1.20000 AFIX 0 C21 1 0.601451 0.888583 0.770414 11.00000 0.09061 0.05284 = 0.05232 -0.00747 0.01202 -0.03495 AFIX 23 H21A 2 0.592124 0.828646 0.749234 11.00000 -1.20000 H21B 2 0.683319 0.876870 0.757706 11.00000 -1.20000 AFIX 0 C11 1 0.385744 0.722014 0.452139 11.00000 0.13103 0.07696 = 0.06846 -0.00362 -0.00191 -0.05076 H11A 2 0.473444 0.649466 0.426911 11.00000 -1.20000 H11B 2 0.285871 0.771407 0.450530 11.00000 -1.20000 C23 1 0.377978 0.928694 0.489050 11.00000 0.12417 0.07926 = 0.10364 0.02613 -0.02653 -0.05702 PART 1 AFIX 23 H23A 2 0.302752 0.999957 0.488689 11.00000 -1.20000 H23B 2 0.439849 0.947815 0.499881 11.00000 -1.20000 AFIX 0 PART 0 C3 1 0.430572 0.740241 0.517642 11.00000 0.13563 0.10199 = 0.07193 0.00991 -0.00883 -0.05207 AFIX 23 H3A 2 0.424252 0.687979 0.548971 11.00000 -1.20000 H3B 2 0.514927 0.723888 0.510003 11.00000 -1.20000 AFIX 0 O7 6 0.420172 0.800073 0.408967 10.50000 0.05843 0.04866 = 0.03491 -0.00582 -0.00991 -0.01755 MO3 4 0.987576 0.766616 0.487978 10.50000 0.04560 0.02301 = 0.03005 0.00022 -0.00831 -0.02138 O39 6 0.684879 0.476459 0.530616 10.50000 0.03017 0.03255 = 0.05303 0.00302 0.00190 -0.01781 O52 6 0.855717 0.306547 0.590241 10.50000 0.04861 0.03669 = 0.03679 -0.00657 0.00514 -0.03099 O55 6 1.146798 0.292778 0.340650 10.50000 0.06477 0.03768 = 0.04394 -0.01333 0.01958 -0.03343 O21 6 1.097656 0.677900 0.540202 10.50000 0.04100 0.04222 = 0.03812 0.00002 -0.01352 -0.02668 O23 6 0.116590 0.768188 1.083235 10.50000 0.05209 0.03249 = 0.02766 0.00381 -0.00666 -0.01931 O1W 6 0.342119 0.578285 0.841871 11.00000 0.10533 0.09599 = 0.14079 -0.02538 0.06745 -0.04048 AFIX 7 H1WA 2 0.289296 0.572385 0.883360 11.00000 -1.50000 H1WB 2 0.333152 0.643963 0.865162 11.00000 -1.50000 AFIX 6 O17 6 0.327367 1.309169 0.748757 11.00000 0.10119 0.13165 = 0.07391 -0.00420 -0.02387 -0.07600 H17A 2 0.400470 1.257177 0.748911 11.00000 -1.50000 H17B 2 0.305216 1.293244 0.715176 11.00000 -1.50000 AFIX 0 O38 6 0.344622 0.820099 0.401821 10.50000 0.08954 0.05981 = 0.06125 0.01946 0.01477 -0.02345 PART 2 C25 1 0.317447 0.911919 0.433087 10.50000 0.06936 0.05220 = 0.05676 0.01031 -0.01137 -0.01858 AFIX 23 H25A 2 0.232243 0.942218 0.449352 10.50000 -1.20000 H25B 2 0.320999 0.964769 0.401370 10.50000 -1.20000 AFIX 0 PART 0 C27 1 0.416229 0.868666 0.422641 10.50000 0.09747 0.10345 = 0.10571 0.01756 0.00099 -0.05602 AFIX 23 H27A 2 0.364152 0.925947 0.395160 10.50000 -1.20000 H27B 2 0.497172 0.859600 0.410243 10.50000 -1.20000 AFIX 6 O1 6 0.647947 1.185859 0.707976 11.00000 0.10122 0.07324 = 0.09212 -0.00143 0.00215 -0.04357 H1A 2 0.626653 1.202768 0.670757 11.00000 -1.50000 H1B 2 0.612484 1.147448 0.722535 11.00000 -1.50000 AFIX 0 HKLF 4 REM 20230919_gy03_0m_a.res in P-1 REM wR2 = 0.1450, GooF = S = 1.139, Restrained GooF = 1.161 for all data REM R1 = 0.0680 for 9539 Fo > 4sig(Fo) and 0.0876 for all 11914 data REM 984 parameters refined using 111 restraints END WGHT 0.0000 53.0950 REM Highest difference peak 1.937, deepest hole -1.539, 1-sigma level 0.177 Q1 1 0.2941 0.7975 0.5163 11.00000 0.05 1.94 Q2 1 0.1635 0.9021 1.1290 11.00000 0.05 1.75 Q3 1 0.4397 0.5276 0.7985 11.00000 0.05 1.60 Q4 1 0.3120 0.7504 0.4428 11.00000 0.05 1.37 Q5 1 0.1392 1.0344 0.8511 11.00000 0.05 1.34 Q6 1 0.3120 0.8504 0.9564 11.00000 0.05 1.33 Q7 1 0.2379 0.7680 0.9748 11.00000 0.05 1.33 ; _shelx_res_checksum 15291 _shelx_hkl_file ; -2 0 0 1943.01 86.89 -2 0 0 1914.31 82.19 2 0 0 1949.01 85.29 -3 0 0 39.90 7.00 -3 0 0 38.40 9.20 -3 0 0 45.80 15.10 -3 0 0 38.80 9.80 -3 0 0 52.69 13.00 3 0 0 29.80 8.70 3 0 0 19.60 4.50 3 0 0 28.50 10.50 3 0 0 24.20 8.10 3 0 0 21.50 9.40 -4 0 0 1976.10 104.59 -4 0 0 1984.70 88.99 -4 0 0 2096.29 96.39 -4 0 0 2124.39 102.09 -4 0 0 2048.90 99.39 4 0 0 2066.69 98.89 4 0 0 2229.18 97.99 4 0 0 2159.98 103.19 4 0 0 2219.58 105.79 -5 0 0 1013.10 55.49 -5 0 0 871.21 58.69 -5 0 0 942.01 47.60 5 0 0 888.81 54.39 5 0 0 1031.10 62.59 5 0 0 981.10 43.70 5 0 0 872.21 55.89 5 0 0 889.91 62.69 -6 0 0 4058.39 185.18 -6 0 0 3835.22 180.08 -6 0 0 3460.85 163.58 6 0 0 4060.29 189.98 6 0 0 4168.18 187.48 6 0 0 4051.19 177.88 6 0 0 4153.68 181.88 -7 0 0 638.34 55.39 -7 0 0 661.23 54.19 7 0 0 743.23 59.99 7 0 0 624.74 50.69 7 0 0 638.14 58.39 7 0 0 608.64 52.59 7 0 0 705.53 35.20 -8 0 0 925.41 69.09 -8 0 0 890.01 70.49 8 0 0 1024.70 47.00 8 0 0 987.90 80.09 8 0 0 836.72 63.39 8 0 0 900.81 69.89 8 0 0 830.32 71.29 -9 0 0 2148.98 133.99 -9 0 0 2214.58 131.49 9 0 0 2211.98 140.89 9 0 0 2353.36 138.39 9 0 0 2573.64 131.79 9 0 0 2410.26 99.89 9 0 0 2095.59 139.59 -10 0 0 293.27 55.39 -10 0 0 391.56 62.09 -10 0 0 388.66 51.59 10 0 0 321.17 57.19 10 0 0 256.47 52.59 10 0 0 390.16 62.39 10 0 0 378.96 54.49 10 0 0 327.57 23.20 -11 0 0 42.60 28.30 -11 0 0 69.99 27.20 11 0 0 111.89 39.80 11 0 0 54.49 10.60 11 0 0 69.39 35.00 11 0 0 47.60 23.30 -12 0 0 200.18 46.80 -12 0 0 158.98 38.70 12 0 0 138.99 43.70 12 0 0 173.88 41.10 12 0 0 161.98 50.09 -13 0 0 -14.50 24.30 -13 0 0 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7.40 -1 1 0 25.50 6.80 -1 1 0 20.20 5.20 -2 -1 0 109.19 7.20 -2 -1 0 102.39 13.20 -2 -1 0 107.09 7.90 -2 -1 0 106.09 11.90 -2 -1 0 109.59 11.10 2 1 0 104.29 9.20 2 1 0 93.39 7.20 2 1 0 100.49 11.60 2 1 0 102.99 13.60 -3 -1 0 1956.30 90.79 -3 -1 0 1885.31 86.39 3 1 0 2016.60 91.39 -4 -1 0 1879.51 88.59 -4 -1 0 1944.31 88.59 -4 -1 0 1829.72 92.59 4 1 0 1865.21 92.79 4 1 0 1701.83 86.59 4 1 0 1975.20 90.39 -5 -1 0 1522.05 65.19 -5 -1 0 1380.76 77.59 -5 -1 0 1465.45 77.89 5 1 0 1558.04 64.09 5 1 0 1556.34 81.29 5 1 0 1449.06 77.59 5 1 0 1543.05 84.79 -6 -1 0 161.98 15.00 -6 -1 0 154.38 27.00 -6 -1 0 185.88 29.70 6 1 0 156.38 30.10 6 1 0 153.88 28.00 6 1 0 186.68 13.50 6 1 0 146.49 27.30 -7 -1 0 524.25 33.70 -7 -1 0 687.13 51.79 -7 -1 0 529.75 47.60 7 1 0 641.74 54.89 7 1 0 579.04 49.00 7 1 0 579.44 44.80 7 1 0 617.94 51.49 7 1 0 623.24 31.30 -8 -1 0 473.45 55.39 -8 -1 0 402.56 52.29 -8 -1 0 370.16 28.20 -8 -1 0 442.26 37.60 8 1 0 498.15 61.39 8 1 0 516.85 58.09 8 1 0 409.26 54.19 8 1 0 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0.00 -5 11 2 -0.44 0.00 15 11 2 -0.47 0.00 14 13 2 -0.59 0.00 12 15 2 -0.32 0.00 5 16 2 -0.07 0.00 -9 -16 3 0.26 0.00 -5 -16 3 -0.36 0.00 -15 -9 3 0.32 0.00 -15 -6 3 -0.13 0.00 -4 -2 3 -9.81 0.00 -3 -2 3 11.61 0.00 1 -2 3 -11.85 0.00 2 -2 3 -0.70 0.00 -3 -1 3 -4.65 0.00 -2 -1 3 -11.33 0.00 1 -1 3 0.24 0.00 2 1 3 -7.46 0.00 -2 2 3 -1.98 0.00 -1 2 3 12.67 0.00 4 2 3 5.43 0.00 -8 8 3 0.96 0.00 -6 10 3 -1.04 0.00 15 11 3 -0.27 0.00 14 13 3 -0.72 0.00 12 15 3 0.24 0.00 5 16 3 0.21 0.00 -8 -16 4 0.02 0.00 -7 -16 4 0.09 0.00 -6 -16 4 0.00 0.00 -14 -12 4 -0.18 0.00 -15 -8 4 0.01 0.00 -15 -7 4 -0.08 0.00 -2 -4 4 -8.07 0.00 -14 -2 4 0.19 0.00 -1 -2 4 -13.99 0.00 1 -2 4 1.50 0.00 -2 0 4 6.33 0.00 -1 0 4 4.57 0.00 2 1 4 -11.20 0.00 1 2 4 -6.40 0.00 -11 4 4 -0.47 0.00 2 4 4 -0.89 0.00 15 11 4 -0.05 0.00 -2 13 4 0.15 0.00 14 13 4 -0.59 0.00 2 15 4 -0.01 0.00 12 15 4 0.68 0.00 6 16 4 -0.97 0.00 9 16 4 -0.35 0.00 -7 -16 5 -0.05 0.00 -11 -15 5 0.14 0.00 -2 -15 5 -0.66 0.00 10 -6 5 -0.71 0.00 -2 -3 5 -0.98 0.00 -1 -3 5 8.09 0.00 0 -1 5 15.34 0.00 -2 0 5 -3.26 0.00 -1 0 5 15.81 0.00 0 0 5 -19.84 0.00 2 0 5 5.30 0.00 1 1 5 0.85 0.00 3 1 5 6.41 0.00 15 11 5 0.04 0.00 14 13 5 -0.19 0.00 0 14 5 -0.19 0.00 13 14 5 0.47 0.00 6 16 5 -1.08 0.00 7 16 5 0.42 0.00 8 16 5 0.29 0.00 -2 -15 6 -0.62 0.00 -12 -14 6 -0.46 0.00 -13 -13 6 -0.43 0.00 -14 -11 6 -0.13 0.00 5 -11 6 0.84 0.00 10 -6 6 -0.72 0.00 -14 -3 6 0.27 0.00 -1 -2 6 4.00 0.00 -1 0 6 18.80 0.00 0 0 6 -15.99 0.00 1 0 6 3.84 0.00 2 0 6 5.35 0.00 3 0 6 -3.89 0.00 -1 1 6 -14.37 0.00 0 1 6 5.85 0.00 1 1 6 3.84 0.00 3 1 6 -2.96 0.00 -1 2 6 4.78 0.00 15 4 6 0.46 0.00 -10 5 6 1.24 0.00 4 6 6 4.12 0.00 -3 12 6 0.87 0.00 13 14 6 0.70 0.00 -10 -15 7 -0.05 0.00 0 -14 7 0.72 0.00 2 -13 7 0.40 0.00 6 -10 7 -0.60 0.00 9 -7 7 -0.30 0.00 -14 -4 7 -0.46 0.00 12 -3 7 -0.04 0.00 -2 0 7 -11.92 0.00 0 0 7 -8.08 0.00 14 1 7 0.00 0.00 -9 6 7 -0.26 0.00 15 10 7 0.66 0.00 -4 11 7 0.63 0.00 3 15 7 0.63 0.00 11 15 7 -0.31 0.00 -9 -15 8 0.06 0.00 -3 -15 8 0.13 0.00 -13 -12 8 0.03 0.00 -14 -9 8 0.37 0.00 7 -9 8 0.61 0.00 8 -8 8 0.86 0.00 9 -7 8 -0.47 0.00 -14 -5 8 0.34 0.00 13 -1 8 -0.75 0.00 0 0 8 -0.85 0.00 -12 1 8 -1.16 0.00 15 5 8 0.08 0.00 -8 7 8 1.01 0.00 -5 10 8 -0.06 0.00 1 14 8 -0.61 0.00 -8 -15 9 -0.02 0.00 -4 -15 9 0.14 0.00 3 -12 9 -0.84 0.00 -13 -2 9 0.47 0.00 -10 4 9 0.11 0.00 15 6 9 0.79 0.00 15 9 9 -0.84 0.00 14 12 9 -1.63 0.00 12 14 9 0.30 0.00 10 15 9 -0.73 0.00 -6 -15 10 -0.43 0.00 -10 -14 10 -0.45 0.00 1 -13 10 -0.42 0.00 11 -4 10 -0.30 0.00 -13 -3 10 -0.82 0.00 -12 0 10 0.27 0.00 -11 2 10 0.68 0.00 14 2 10 0.09 0.00 -9 5 10 -0.34 0.00 15 7 10 -0.62 0.00 0 13 10 -0.03 0.00 2 14 10 0.15 0.00 6 15 10 -0.83 0.00 9 15 10 0.42 0.00 -2 -14 11 -0.41 0.00 4 -11 11 0.76 0.00 -13 -9 11 1.47 0.00 -13 -4 11 0.81 0.00 12 -2 11 -0.59 0.00 13 0 11 -0.69 0.00 -8 6 11 -0.73 0.00 -4 10 11 -0.23 0.00 14 11 11 1.23 0.00 11 14 11 -1.48 0.00 -8 -14 12 0.04 0.00 -3 -14 12 0.44 0.00 0 -13 12 0.56 0.00 2 -12 12 0.02 0.00 -12 -11 12 -1.13 0.00 5 -10 12 0.22 0.00 9 -6 12 0.03 0.00 14 3 12 -0.62 0.00 14 10 12 -0.79 0.00 13 12 12 -0.17 0.00 1 13 12 -0.40 0.00 12 13 12 -1.00 0.00 -6 -14 13 -0.09 0.00 -5 -14 13 0.14 0.00 7 -8 13 0.96 0.00 -12 -3 13 0.24 0.00 11 -3 13 -1.31 0.00 -11 0 13 1.13 0.00 1 1 13 0.31 0.00 -10 2 13 0.42 0.00 14 4 13 0.49 0.00 -8 5 13 0.04 0.00 14 9 13 0.20 0.00 5 14 13 -0.85 0.00 9 14 13 -0.53 0.00 -10 -12 14 0.11 0.00 1 -12 14 0.39 0.00 -12 -8 14 -0.75 0.00 -12 -5 14 -0.03 0.00 -11 -1 14 -0.99 0.00 -9 3 14 0.07 0.00 14 6 14 0.38 0.00 -6 7 14 0.50 0.00 14 7 14 -0.27 0.00 -5 8 14 0.80 0.00 12 12 14 0.96 0.00 -7 -13 15 0.22 0.00 -3 -13 15 0.01 0.00 -9 -12 15 -0.20 0.00 -10 -11 15 0.31 0.00 5 -9 15 -1.91 0.00 9 -5 15 -0.13 0.00 -11 -2 15 0.58 0.00 -8 4 15 0.11 0.00 13 10 15 -0.97 0.00 4 13 15 -0.63 0.00 -8 -12 16 0.62 0.00 -10 -10 16 0.00 0.00 -11 -8 16 -0.35 0.00 -11 -4 16 0.28 0.00 13 4 16 0.00 0.00 -5 7 16 -0.30 0.00 -4 8 16 0.06 0.00 0 11 16 0.34 0.00 2 12 16 -0.86 0.00 6 13 16 0.19 0.00 7 13 16 -0.04 0.00 8 13 16 -0.10 0.00 -6 -12 17 -0.10 0.00 -2 -12 17 -0.34 0.00 -10 -9 17 -0.34 0.00 4 -9 17 1.23 0.00 9 -4 17 0.09 0.00 -10 -2 17 0.39 0.00 11 -1 17 -0.42 0.00 -7 4 17 0.05 0.00 1 11 17 -0.89 0.00 11 11 17 0.00 0.00 -7 -11 18 -0.36 0.00 -10 -6 18 -0.69 0.00 -10 -5 18 0.00 0.00 10 -2 18 0.30 0.00 11 0 18 0.10 0.00 12 3 18 0.06 0.00 12 8 18 0.08 0.00 0 10 18 0.14 0.00 11 10 18 -0.19 0.00 2 11 18 0.21 0.00 10 11 18 0.06 0.00 6 12 18 0.08 0.00 7 12 18 -0.47 0.00 -5 -11 19 -0.01 0.00 -4 -11 19 -0.30 0.00 -3 -11 19 0.27 0.00 -7 -10 19 0.73 0.00 4 -8 19 0.77 0.00 10 -1 19 -0.11 0.00 11 1 19 0.17 0.00 -5 5 19 0.25 0.00 -3 7 19 -0.02 0.00 -2 8 19 0.43 0.00 11 9 19 0.36 0.00 10 10 19 0.32 0.00 4 11 19 -0.39 0.00 -5 -10 20 -0.46 0.00 -1 -10 20 0.41 0.00 -7 -9 20 -0.33 0.00 9 -2 20 -0.30 0.00 10 0 20 -0.07 0.00 -7 1 20 0.16 0.00 11 3 20 0.46 0.00 11 7 20 0.37 0.00 -1 8 20 -0.84 0.00 10 9 20 -0.60 0.00 -5 -9 21 -0.36 0.00 0 -9 21 -0.20 0.00 2 -8 21 0.18 0.00 5 -6 21 -0.39 0.00 6 -5 21 -0.13 0.00 9 -1 21 -0.63 0.00 0 8 21 0.37 0.00 2 9 21 -0.51 0.00 -5 -8 22 1.18 0.00 -6 -7 22 0.94 0.00 4 -6 22 0.40 0.00 5 -5 22 0.04 0.00 6 -4 22 -0.07 0.00 7 -3 22 -0.27 0.00 -6 0 22 0.69 0.00 -5 2 22 -0.88 0.00 0 7 22 -0.16 0.00 9 7 22 0.54 0.00 5 9 22 0.00 0.00 6 9 22 -0.09 0.00 -4 -7 23 -0.17 0.00 -5 -6 23 -0.10 0.00 4 -5 23 -0.11 0.00 5 -4 23 0.11 0.00 6 -3 23 0.22 0.00 -5 0 23 -0.91 0.00 8 0 23 -0.47 0.00 -4 2 23 0.52 0.00 0 6 23 0.00 0.00 5 8 23 0.17 0.00 -3 -6 24 -0.47 0.00 -2 -6 24 0.04 0.00 0 -6 24 -0.27 0.00 -4 -5 24 -0.20 0.00 5 -3 24 0.09 0.00 -4 0 24 0.79 0.00 7 0 24 0.01 0.00 -2 3 24 0.08 0.00 -1 4 24 -0.06 0.00 0 5 24 -0.09 0.00 2 6 24 -0.36 0.00 -2 -4 25 0.53 0.00 3 -3 25 0.28 0.00 -3 -2 25 -1.14 0.00 4 -2 25 0.32 0.00 5 -1 25 0.01 0.00 -2 1 25 -0.06 0.00 6 1 25 -0.57 0.00 -1 2 25 -0.06 0.00 6 2 25 0.21 0.00 6 3 25 0.39 0.00 1 4 25 -0.09 0.00 6 4 25 -0.72 0.00 3 5 25 -0.34 0.00 4 5 25 0.36 0.00 0 -1 26 -0.54 0.00 1 -1 26 0.66 0.00 2 -1 26 -0.51 0.00 0 0 26 0.38 0.00 1 0 26 -0.53 0.00 3 0 26 -0.10 0.00 1 1 26 0.42 0.00 2 1 26 -0.28 0.00 3 1 26 0.23 0.00 2 2 26 0.27 0.00 3 2 26 -0.33 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 0.500 0.500 1.000 97 36 ' ' # 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 0 0 1.851 0 1 0 1.756 1 1 0 1.859 4 2 0 6.550 0 3 0 5.273 3 3 0 5.585 4 3 0 6.792 4 4 0 7.456 4 6 0 9.662 -4 -4 1 7.594 -3 -4 1 6.734 0 -4 1 7.063 -3 -3 1 5.743 -2 -3 1 4.953 -1 -3 1 4.793 1 -3 1 6.367 -4 -1 1 6.960 -1 -1 1 2.164 0 -1 1 1.969 0 0 1 0.973 3 0 1 5.531 -2 1 1 4.991 0 1 1 2.045 1 1 1 2.031 3 1 1 4.963 2 4 1 6.279 -3 -3 2 6.057 -4 -2 2 7.042 -3 -2 2 5.541 -2 -2 2 4.331 -1 -2 2 3.702 0 -2 2 3.941 2 -2 2 6.314 -3 -1 2 5.561 2 -1 2 4.972 -2 0 2 4.387 -1 0 2 2.842 0 0 2 1.946 1 0 2 2.521 2 0 2 3.975 0 2 2 4.092 2 2 2 4.064 2 3 2 5.115 2 4 2 6.483 3 4 2 6.792 -4 -2 3 7.471 -3 -2 3 6.039 1 -2 3 5.316 2 -2 3 6.593 -3 -1 3 6.069 -2 -1 3 4.623 1 -1 3 4.045 2 1 3 4.136 -2 2 3 7.106 -1 2 3 5.716 4 2 3 6.871 -2 -4 4 7.421 -1 -2 4 5.037 1 -2 4 5.848 -2 0 4 5.692 -1 0 4 4.510 2 1 4 4.801 1 2 4 4.934 2 4 4 7.279 -2 -3 5 7.005 -1 -3 5 6.765 0 -1 5 5.106 -2 0 5 6.469 -1 0 5 5.416 0 0 5 4.871 2 0 5 5.761 1 1 5 5.079 3 1 5 6.551 -1 -2 6 6.686 -1 0 6 6.345 0 0 6 5.848 1 0 6 5.921 2 0 6 6.543 3 0 6 7.584 -1 1 6 6.882 0 1 6 6.182 1 1 6 6.000 3 1 6 7.231 -1 2 6 7.791 -2 0 7 8.159 0 0 7 6.827 0 0 8 7.808 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 3 P -1 R = 0.08 CELL 12.5392 13.1412 21.0778 89.22 83.58 62.08 SPGR P-1 # Solvent Accessible Volume = 95 # Electrons Found in S.A.V. = 36 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.670 0.621 0.112 ! 7.77 eA-3 C102 0.466 0.536 0.075 ! 2.83 eA-3 Q103 0.704 0.203 0.483 ! 2.23 eA-3 Q104 0.174 0.897 0.129 ! 2.10 eA-3 Q105 0.562 0.468 0.202 ! 2.06 eA-3 Q106 0.688 0.136 0.050 ! 1.93 eA-3 Q107 0.861 0.960 0.156 ! 1.87 eA-3 Q108 0.684 0.321 0.017 ! 1.85 eA-3 Q109 0.842 0.829 0.421 ! 1.84 eA-3 Q110 0.753 0.228 0.030 ! 1.63 eA-3 Q111 0.312 0.743 0.453 ! 1.61 eA-3 Q112 0.314 0.814 0.088 ! 1.59 eA-3 Q113 0.874 0.419 0.345 ! 1.55 eA-3 Q114 0.657 0.141 0.107 ! 1.51 eA-3 Q115 0.938 0.206 0.125 ! 1.36 eA-3 Q116 0.230 0.883 0.080 ! 1.35 eA-3 Q117 0.327 0.192 0.497 ! 1.35 eA-3 Q118 0.845 0.919 0.091 ! 1.29 eA-3 Q119 0.263 0.982 0.016 ! 1.23 eA-3 Q120 0.658 1.000 0.017 ! 1.22 eA-3 Q121 0.171 0.515 0.403 ! 1.10 eA-3 Q122 0.279 0.498 0.400 ! 1.10 eA-3 Q123 0.425 0.885 0.474 ! 1.10 eA-3 Q124 0.888 0.629 0.311 ! 1.09 eA-3 Q125 0.906 0.390 0.393 ! 1.09 eA-3 Q126 0.626 0.721 0.124 ! 1.08 eA-3 Q127 0.075 0.386 0.360 ! 1.07 eA-3 Q128 0.937 0.732 0.435 ! 1.07 eA-3 Q129 0.422 0.701 0.454 ! 1.05 eA-3 Q130 0.202 0.518 0.357 ! 1.04 eA-3 Q131 0.122 0.504 0.357 ! 1.04 eA-3 Q132 0.578 0.923 0.314 ! 1.03 eA-3 Q133 0.758 0.904 0.116 ! 1.00 eA-3 Q134 0.360 0.488 0.057 ! 0.98 eA-3 Q135 0.814 0.690 0.375 ! 0.98 eA-3 Q136 0.046 0.335 0.341 ! 0.98 eA-3 Q137 0.262 0.778 0.171 ! 0.98 eA-3 Q138 0.950 0.281 0.094 ! 0.97 eA-3 Q139 0.456 0.497 0.122 ! 0.96 eA-3 Q140 0.765 0.156 0.157 ! 0.94 eA-3 Q141 0.250 0.291 0.496 ! 0.94 eA-3 Q142 0.766 0.374 0.202 ! 0.93 eA-3 Q143 0.264 0.362 0.423 ! 0.92 eA-3 Q144 0.811 0.802 0.078 ! 0.92 eA-3 Q145 0.358 0.295 0.030 ! 0.92 eA-3 Q146 0.748 0.144 0.095 ! 0.91 eA-3 Q147 0.396 0.470 0.111 ! 0.89 eA-3 Q148 0.786 0.488 0.114 ! 0.89 eA-3 Q149 0.018 0.863 0.144 ! 0.89 eA-3 Q150 0.689 0.291 0.186 ! 0.89 eA-3 Q151 0.909 0.876 0.347 ! 0.88 eA-3 Q152 0.764 0.611 0.433 ! 0.88 eA-3 Q153 0.031 0.110 0.200 ! 0.87 eA-3 Q154 0.877 0.647 0.098 ! 0.87 eA-3 Q155 0.421 0.435 0.013 ! 0.86 eA-3 Q156 0.470 0.978 0.332 ! 0.86 eA-3 Q157 0.894 0.604 0.375 ! 0.86 eA-3 Q158 0.735 0.916 0.218 ! 0.85 eA-3 Q159 0.862 0.796 0.285 ! 0.85 eA-3 Q160 0.021 0.298 0.506 ! 0.85 eA-3 Q161 0.808 0.890 0.137 ! 0.84 eA-3 Q162 0.016 0.732 0.045 ! 0.84 eA-3 Q163 1.002 0.583 0.439 ! 0.84 eA-3 Q164 0.046 0.500-0.001 ! 0.84 eA-3 Q165 0.217 0.233 0.061 ! 0.84 eA-3 Q166 0.345 0.020 0.503 ! 0.83 eA-3 Q167 0.099 0.877 0.159 ! 0.83 eA-3 Q168 0.705 0.591 0.450 ! 0.83 eA-3 Q169 0.783 0.500 0.456 ! 0.82 eA-3 Q170 0.940 0.925 0.187 ! 0.82 eA-3 Q171 0.452 0.282 0.488 ! 0.82 eA-3 Q172 0.720 0.610 0.392 ! 0.82 eA-3 Q173 0.183 0.373 0.064 ! 0.82 eA-3 Q174 0.057 0.531 0.289 ! 0.82 eA-3 Q175 0.902 0.546 0.326 ! 0.82 eA-3 Q176 0.330 0.656 0.033 ! 0.81 eA-3 Q177 0.078 0.418 0.251 ! 0.81 eA-3 Q178 0.735 0.239 0.121 ! 0.81 eA-3 Q179 0.891 0.944 0.482 ! 0.81 eA-3 Q180 0.652 0.221 0.011 ! 0.81 eA-3 Q181 0.642 0.618 0.327 ! 0.81 eA-3 Q182 0.062 0.985 0.145 ! 0.81 eA-3 Q183 0.966 0.702 0.014 ! 0.80 eA-3 Q184 0.076 0.233 0.449 ! 0.80 eA-3 Q185 0.015 0.906 0.189 ! 0.80 eA-3 Q186 0.469 0.573 0.125 ! 0.80 eA-3 Q187 0.469 0.112 0.067 ! 0.79 eA-3 Q188 0.745 0.456 0.233 ! 0.79 eA-3 Q189 0.891 0.626 0.238 ! 0.79 eA-3 Q190 0.795 0.971 0.265 ! 0.79 eA-3 Q191 0.109 0.924 0.361 ! 0.79 eA-3 Q192 0.067 0.879 0.343 ! 0.79 eA-3 Q193 0.583 0.831 0.250 ! 0.79 eA-3 Q194 0.780 0.406 0.374 ! 0.78 eA-3 Q195 0.431 0.718 0.301 ! 0.78 eA-3 Q196 0.674 0.066 0.497 ! 0.78 eA-3 Q197 0.091 0.034 0.126 ! 0.78 eA-3 Q198 0.589 0.479 0.044 ! 0.78 eA-3 Q199 0.106 0.183 0.108 ! 0.78 eA-3 ) ; _shelx_fab_checksum 15498 _platon_squeeze_special_details ; A solvent mask was calculated and 36 electrons were found in a volume of 97\%A^3^ in 1 void per unit cell. This is consistent with the presence of 3.5[H2O] per Unit Cell which account for 35 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, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.75753(9) 0.74806(7) 0.57679(5) 0.0410(2) Uani 1 1 d . . . . . Mo4 Mo 1.01075(10) 0.44533(8) 0.33542(4) 0.0415(2) Uani 1 1 d . . . . . Mo6 Mo 0.01233(9) 1.16068(8) 1.12881(4) 0.0413(2) Uani 1 1 d . . . . . Mo8 Mo 1.0190(6) 0.7674(8) 0.4889(5) 0.0337(12) Uani 0.5 1 d . . P . . Mo10 Mo 0.79718(9) 0.71672(8) 0.40855(5) 0.0411(2) Uani 1 1 d . . . . . Mo12 Mo 0.17573(9) 1.14579(9) 0.97873(5) 0.0437(2) Uani 1 1 d . . . . . Mo13 Mo 0.76373(9) 0.46808(9) 0.44379(5) 0.0485(3) Uani 1 1 d . . . . . Mo7 Mo 0.14543(10) 0.69744(8) 1.00138(5) 0.0483(3) Uani 1 1 d . . . . . Mo2 Mo 0.78146(9) 0.47331(9) 0.60983(5) 0.0512(3) Uani 1 1 d . . . . . Mo9 Mo 0.18716(9) 0.96124(10) 0.85524(5) 0.0494(3) Uani 1 1 d . . . . . Mo5 Mo 0.31989(9) 0.84466(11) 0.99627(6) 0.0583(3) Uani 1 1 d . . . . . Mo11 Mo 0.12827(11) 0.86095(11) 1.13620(5) 0.0546(3) Uani 1 1 d . . . . . Cu1 Cu 0.48454(14) 0.52215(12) 0.75552(8) 0.0524(4) Uani 1 1 d D . . . . Si1 Si 0.000000 1.000000 1.000000 0.0276(8) Uani 1 2 d S . P . . Si2 Si 1.000000 0.500000 0.500000 0.0298(8) Uani 1 2 d S . P . . O29 O 1.0041(8) 0.8904(7) 0.4761(4) 0.053(2) Uani 1 1 d . . . . . O4 O 0.6683(7) 0.4714(7) 0.6587(4) 0.055(2) Uani 1 1 d . . . . . O5 O 0.2099(9) 0.5556(7) 1.0042(4) 0.066(3) Uani 1 1 d . . . . . O8 O 0.6630(8) 0.4436(8) 0.4119(5) 0.062(2) Uani 1 1 d . . . . . O10 O 0.1937(9) 0.7955(8) 1.1997(4) 0.068(3) Uani 1 1 d . . . . . O12 O 0.8852(9) 0.4214(8) 0.3649(5) 0.081(3) Uani 1 1 d . U . . . O14 O 0.2597(9) 1.2125(9) 0.9736(4) 0.072(3) Uani 1 1 d . . . . . O16 O 0.1067(8) 0.7179(10) 0.9185(4) 0.080(3) Uani 1 1 d . . . . . N1 N 0.2781(9) 0.7221(8) 0.7153(4) 0.049(2) Uani 1 1 d . . . . . O18 O 0.2705(9) 0.9504(9) 0.7867(4) 0.072(3) Uani 1 1 d . . . . . O20 O 0.0226(8) 1.2676(9) 0.9717(4) 0.079(3) Uani 1 1 d . . . . . O22 O 0.6505(8) 0.8651(8) 0.6162(5) 0.080(3) Uani 1 1 d . . . . . N4 N 0.5846(8) 0.5708(8) 0.7989(5) 0.046(2) Uani 1 1 d . . . . . O6 O 0.5253(9) 1.0954(7) 0.7810(4) 0.066(3) Uani 1 1 d . . . . . O2W O 0.5689(9) 0.3705(7) 0.7892(5) 0.080(3) Uani 1 1 d . . . . . H2WA H 0.585818 0.319801 0.759744 0.120 Uiso 1 1 d R U . . . H2WB H 0.637738 0.359688 0.798299 0.120 Uiso 1 1 d R U . . . N8 N 0.4023(9) 0.6672(8) 0.7115(5) 0.049(2) Uani 1 1 d . . . . . N2 N 0.3508(9) 0.8153(8) 0.6535(5) 0.048(2) Uani 1 1 d . . . . . O26 O 0.1274(7) 0.8627(8) 0.8399(6) 0.082(3) Uani 1 1 d . . . . . N7 N 0.7006(8) 0.4939(8) 0.8089(5) 0.046(2) Uani 1 1 d . . . . . O28 O -0.0306(8) 0.9113(8) 1.1644(6) 0.088(4) Uani 1 1 d . . . . . O30 O 0.8746(10) 0.8075(10) 0.5491(4) 0.081(3) Uani 1 1 d . . . . . O32 O 0.0122(9) 1.2379(10) 1.1894(5) 0.081(3) Uani 1 1 d . . . . . O34 O 0.4679(7) 0.7698(8) 0.9898(5) 0.069(3) Uani 1 1 d . . . . . O36 O 0.1326(8) 1.1634(9) 1.0720(5) 0.081(3) Uani 1 1 d . . . . . O40 O 0.8919(10) 0.7810(10) 0.4231(4) 0.081(3) Uani 1 1 d . U . . . O42 O 0.6934(9) 0.8168(8) 0.3692(5) 0.079(3) Uani 1 1 d . . . . . N3 N 0.6611(8) 0.6673(8) 0.8432(5) 0.043(2) Uani 1 1 d . . . . . O44 O 0.1105(8) 1.0128(8) 1.1526(6) 0.088(4) Uani 1 1 d . . . . . O46 O 0.7177(9) 0.6151(8) 0.4240(6) 0.088(4) Uani 1 1 d . . . . . C1 C 0.2494(10) 0.8103(9) 0.6796(5) 0.042(2) Uani 1 1 d . . . . . O50 O 1.0177(12) 0.4275(8) 0.2588(4) 0.086(3) Uani 1 1 d . U . . . O54 O 0.8986(14) 0.3425(11) 0.5833(6) 0.033(3) Uani 0.5 1 d . U P . . O13 O 0.8736(9) 0.4880(9) 0.6642(6) 0.095(4) Uani 1 1 d . . . . . O27 O 0.7141(10) 0.7697(10) 0.4973(5) 0.083(3) Uani 1 1 d . U . . . O59 O 0.7064(9) 0.6433(9) 0.6000(6) 0.089(4) Uani 1 1 d . . . . . N29 N 1.1095(9) 0.4003(10) 0.8665(7) 0.072(4) Uani 1 1 d . . . . . H29A H 1.164005 0.414939 0.843081 0.086 Uiso 1 1 calc R U . . . H29B H 1.149603 0.349059 0.894467 0.086 Uiso 1 1 calc R U . . . O31 O 0.1955(11) 1.0907(9) 0.8963(5) 0.092(3) Uani 1 1 d . U . . . C4 C 0.1228(10) 0.8950(9) 0.6741(5) 0.040(2) Uani 1 1 d . . . . . O2 O 0.2972(11) 0.9921(9) 0.9992(5) 0.095(4) Uani 1 1 d . U . . . O33 O 0.9078(10) 0.4364(9) 0.5128(5) 0.022(2) Uani 0.5 1 d . . P . . O35 O 0.3014(11) 0.8623(8) 0.9044(5) 0.088(3) Uani 1 1 d . U . . . C6 C 0.0816(11) 1.0142(10) 0.6736(5) 0.046(3) Uani 1 1 d . . . . . H6 H 0.136049 1.043620 0.673997 0.056 Uiso 1 1 calc R U . . . C8 C 0.0375(10) 0.8548(10) 0.6740(5) 0.047(3) Uani 1 1 d . . . . . H8 H 0.061810 0.776254 0.674610 0.057 Uiso 1 1 calc R U . . . O9 O 0.2811(11) 0.7188(11) 0.9814(5) 0.098(3) Uani 1 1 d . U . . . C10 C 0.8698(10) 0.4999(9) 0.8509(6) 0.046(3) Uani 1 1 d . . . . . O37 O 0.8970(10) 0.6153(9) 0.3444(6) 0.090(3) Uani 1 1 d . U . . . O56 O 1.1153(16) 0.3282(15) 0.3701(8) 0.043(4) Uani 0.5 1 d . . P . . C12 C 0.5639(11) 0.6728(10) 0.8200(6) 0.048(3) Uani 1 1 d . . . . . H12 H 0.490943 0.740084 0.818959 0.057 Uiso 1 1 calc R U . . . C14 C 0.9113(11) 0.5492(11) 0.8946(6) 0.052(3) Uani 1 1 d . . . . . H14 H 0.856984 0.615492 0.918993 0.062 Uiso 1 1 calc R U . . . C16 C 0.9546(12) 0.3967(10) 0.8186(7) 0.056(3) Uani 1 1 d . . . . . H16 H 0.928999 0.361196 0.790446 0.067 Uiso 1 1 calc R U . . . O53 O 0.7350(14) 0.5036(12) 0.5240(7) 0.035(3) Uani 0.5 1 d . U P . . N5 N -0.1161(10) 1.0447(10) 0.6723(7) 0.076(4) Uani 1 1 d . . . . . C18 C 0.3670(12) 0.8900(11) 0.6044(6) 0.058(3) Uani 1 1 d . . . . . H18A H 0.445423 0.887349 0.605411 0.069 Uiso 1 1 calc R U . . . H18B H 0.304430 0.969009 0.613638 0.069 Uiso 1 1 calc R U . . . O3W O 0.4094(13) 0.4546(12) 0.7058(6) 0.106(4) Uani 1 1 d G U . . . H3WA H 0.346396 0.459391 0.728220 0.159 Uiso 1 1 d DG U . . . H3WB H 0.382281 0.496662 0.674388 0.159 Uiso 1 1 d DG U . . . O19 O 1.1455(13) 0.7120(13) 0.5374(6) 0.035(3) Uani 0.5 1 d . . P . . C20 C 0.7442(10) 0.5544(9) 0.8352(5) 0.041(2) Uani 1 1 d . . . . . O43 O -0.1268(11) 1.0027(10) 1.0347(6) 0.030(3) Uani 0.5 1 d . . P . . C22 C 0.5819(10) 0.8810(9) 0.8421(5) 0.043(2) Uani 1 1 d . . . . . H22 H 0.499995 0.889913 0.853912 0.051 Uiso 1 1 calc R U . . . O11 O 1.0835(12) 0.4450(11) 0.4345(6) 0.034(3) Uani 0.5 1 d . . P . . C24 C 0.6727(12) 0.7683(10) 0.8663(7) 0.056(3) Uani 1 1 d . . . . . H24A H 0.754218 0.756685 0.852521 0.067 Uiso 1 1 calc R U . . . H24B H 0.661274 0.772682 0.912676 0.067 Uiso 1 1 calc R U . . . O45 O 1.0753(12) 0.4720(11) 0.5594(6) 0.033(3) Uani 0.5 1 d . . P . . O57 O 0.1672(16) 0.7080(14) 1.0954(8) 0.042(4) Uani 0.5 1 d . . P . . C26 C 0.5056(13) 1.0931(12) 0.8493(6) 0.064(4) Uani 1 1 d . . . . . H26A H 0.422395 1.108566 0.861972 0.077 Uiso 1 1 calc R U . . . H26B H 0.516511 1.153719 0.868510 0.077 Uiso 1 1 calc R U . . . O47 O 0.1137(10) 0.8814(10) 1.0262(5) 0.026(3) Uani 0.5 1 d . . P . . C13 C 1.0743(14) 0.3469(13) 0.8276(8) 0.073(4) Uani 1 1 d . . . . . H13 H 1.129930 0.276955 0.806816 0.087 Uiso 1 1 calc R U . . . O3 O 0.0110(11) 1.1093(10) 1.0217(6) 0.029(3) Uani 0.5 1 d . . P . . O49 O 0.2748(12) 0.8458(12) 1.0801(6) 0.103(4) Uani 1 1 d . U . . . C7 C 0.5908(12) 0.9790(10) 0.8744(7) 0.059(3) Uani 1 1 d . . . . . H7A H 0.570313 0.979522 0.920213 0.071 Uiso 1 1 calc R U . . . H7B H 0.673565 0.967217 0.866469 0.071 Uiso 1 1 calc R U . . . C15 C -0.0384(13) 1.0859(11) 0.6724(6) 0.064(4) Uani 1 1 d . . . . . H15 H -0.066265 1.165053 0.671633 0.076 Uiso 1 1 calc R U . . . O25 O 1.0891(11) 0.3648(10) 0.5050(5) 0.025(3) Uani 0.5 1 d . . P . . C2 C 0.4428(12) 0.7228(11) 0.6749(7) 0.056(3) Uani 1 1 d . . . . . H2 H 0.524671 0.702179 0.664593 0.067 Uiso 1 1 calc R U . . . C17 C 1.0335(11) 0.4979(12) 0.9006(8) 0.066(4) Uani 1 1 d . . . . . H17 H 1.063111 0.530592 0.928178 0.079 Uiso 1 1 calc R U . . . O51 O -0.0104(11) 1.0154(10) 1.0753(5) 0.027(3) Uani 0.5 1 d . . P . . C9 C -0.0799(12) 0.9314(12) 0.6731(8) 0.070(4) Uani 1 1 d . . . . . H9 H -0.137166 0.905218 0.673014 0.084 Uiso 1 1 calc R U . . . C19 C 0.5098(14) 1.0062(11) 0.7503(7) 0.065(4) Uani 1 1 d . . . . . H19A H 0.521735 1.010337 0.704259 0.078 Uiso 1 1 calc R U . . . H19B H 0.427918 1.017553 0.762382 0.078 Uiso 1 1 calc R U . . . C5 C 0.3598(15) 0.8512(11) 0.5400(7) 0.065(4) Uani 1 1 d . . . . . H5 H 0.275667 0.865665 0.540199 0.078 Uiso 1 1 calc R U . . . C21 C 0.6015(14) 0.8886(11) 0.7704(6) 0.066(4) Uani 1 1 d . . . . . H21A H 0.592124 0.828646 0.749234 0.080 Uiso 1 1 calc R U . . . H21B H 0.683319 0.876870 0.757706 0.080 Uiso 1 1 calc R U . . . C11 C 0.386(2) 0.7220(16) 0.4521(8) 0.092(5) Uani 1 1 d D U . . . H11A H 0.473(8) 0.649(10) 0.427(7) 0.111 Uiso 1 1 d D U . . . H11B H 0.286(4) 0.771(13) 0.451(8) 0.111 Uiso 1 1 d D U . . . C23 C 0.3780(19) 0.9287(15) 0.4891(9) 0.098(5) Uani 1 1 d . U . . . H23A H 0.302752 0.999957 0.488689 0.117 Uiso 1 1 calc R U . A 1 H23B H 0.439849 0.947815 0.499881 0.117 Uiso 1 1 calc R U . A 1 C3 C 0.431(2) 0.7402(17) 0.5176(8) 0.105(6) Uani 1 1 d . . . . . H3A H 0.424252 0.687979 0.548971 0.126 Uiso 1 1 calc R U . . . H3B H 0.514927 0.723888 0.510003 0.126 Uiso 1 1 calc R U . . . O7 O 0.4202(19) 0.8001(17) 0.4090(8) 0.050(5) Uani 0.5 1 d . U P . . Mo3 Mo 0.9876(6) 0.7666(8) 0.4880(5) 0.0304(10) Uani 0.5 1 d . . P . . O39 O 0.6849(13) 0.4765(12) 0.5306(7) 0.038(3) Uani 0.5 1 d . . P . . O52 O 0.8557(14) 0.3065(12) 0.5902(7) 0.037(3) Uani 0.5 1 d . . P . . O55 O 1.1468(18) 0.2928(15) 0.3407(9) 0.047(5) Uani 0.5 1 d . . P . . O21 O 1.0977(14) 0.6779(13) 0.5402(7) 0.037(3) Uani 0.5 1 d . . P . . O23 O 0.1166(15) 0.7682(14) 1.0832(7) 0.037(3) Uani 0.5 1 d . . P . . O1W O 0.3421(12) 0.5783(11) 0.8419(7) 0.123(5) Uani 1 1 d . . . . . H1WA H 0.289296 0.572385 0.883360 0.185 Uiso 1 1 d R U . . . H1WB H 0.333152 0.643963 0.865162 0.185 Uiso 1 1 d R U . . . O17 O 0.3274(11) 1.3092(12) 0.7488(6) 0.092(4) Uani 1 1 d G . . . . H17A H 0.400470 1.257177 0.748911 0.139 Uiso 1 1 d G U . . . H17B H 0.305216 1.293244 0.715176 0.139 Uiso 1 1 d G U . . . O38 O 0.345(2) 0.8201(19) 0.4018(10) 0.077(7) Uani 0.5 1 d . . P B . C25 C 0.317(3) 0.912(2) 0.4331(13) 0.063(7) Uani 0.5 1 d . U P B 2 H25A H 0.232243 0.942218 0.449352 0.076 Uiso 0.5 1 calc R U P B 2 H25B H 0.320999 0.964769 0.401370 0.076 Uiso 0.5 1 calc R U P B 2 C27 C 0.416(4) 0.869(4) 0.423(2) 0.100(12) Uani 0.5 1 d . U P B . H27A H 0.364152 0.925947 0.395160 0.120 Uiso 0.5 1 calc R U P . . H27B H 0.497172 0.859600 0.410243 0.120 Uiso 0.5 1 calc R U P . . O1 O 0.6479(12) 1.1859(11) 0.7080(6) 0.089(3) Uani 1 1 d G . . . . H1A H 0.626653 1.202768 0.670757 0.133 Uiso 1 1 d G U . . . H1B H 0.612484 1.147448 0.722535 0.133 Uiso 1 1 d G U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0420(5) 0.0264(4) 0.0498(6) -0.0116(4) 0.0162(4) -0.0165(4) Mo4 0.0655(6) 0.0461(5) 0.0253(4) -0.0032(4) 0.0003(4) -0.0376(5) Mo6 0.0535(6) 0.0458(5) 0.0313(5) -0.0111(4) -0.0012(4) -0.0293(5) Mo8 0.052(3) 0.0269(13) 0.0301(14) -0.0061(10) 0.001(2) -0.026(2) Mo10 0.0505(6) 0.0314(5) 0.0485(5) 0.0099(4) -0.0188(4) -0.0226(4) Mo12 0.0432(5) 0.0456(6) 0.0524(6) -0.0050(4) -0.0046(4) -0.0293(5) Mo13 0.0433(6) 0.0450(6) 0.0501(6) -0.0129(5) -0.0138(5) -0.0128(5) Mo7 0.0530(6) 0.0357(5) 0.0547(6) -0.0111(4) 0.0086(5) -0.0225(5) Mo2 0.0437(6) 0.0505(6) 0.0408(5) 0.0064(4) 0.0159(4) -0.0114(5) Mo9 0.0442(6) 0.0708(7) 0.0305(5) -0.0095(5) 0.0096(4) -0.0275(5) Mo5 0.0272(5) 0.0709(8) 0.0697(7) -0.0202(6) 0.0019(5) -0.0181(5) Mo11 0.0629(7) 0.0682(7) 0.0318(5) 0.0052(5) -0.0126(5) -0.0286(6) Cu1 0.0564(9) 0.0359(7) 0.0619(9) -0.0063(7) -0.0216(7) -0.0159(7) Si1 0.0251(18) 0.0340(19) 0.0246(17) -0.0078(15) 0.0004(14) -0.0152(16) Si2 0.035(2) 0.0269(18) 0.0266(18) -0.0050(14) 0.0020(15) -0.0145(16) O29 0.087(6) 0.048(5) 0.043(4) -0.002(4) 0.001(4) -0.048(5) O4 0.051(5) 0.062(5) 0.059(5) 0.000(4) 0.010(4) -0.035(4) O5 0.076(6) 0.043(5) 0.057(5) 0.003(4) 0.011(5) -0.015(5) O8 0.054(5) 0.061(5) 0.088(7) -0.005(5) -0.012(5) -0.039(5) O10 0.071(6) 0.060(6) 0.065(6) 0.014(5) -0.026(5) -0.020(5) O12 0.086(6) 0.049(5) 0.120(7) -0.021(5) 0.032(5) -0.050(5) O14 0.082(7) 0.113(8) 0.065(6) 0.009(5) -0.012(5) -0.082(7) O16 0.043(5) 0.116(9) 0.058(6) 0.039(6) 0.001(4) -0.020(5) N1 0.051(6) 0.046(6) 0.043(5) -0.003(4) -0.009(4) -0.017(5) O18 0.085(7) 0.092(7) 0.052(5) -0.029(5) 0.033(5) -0.060(6) O20 0.051(5) 0.103(8) 0.055(5) 0.028(5) 0.011(4) -0.016(5) O22 0.056(6) 0.057(6) 0.098(8) -0.040(5) 0.012(5) -0.008(5) N4 0.041(5) 0.036(5) 0.059(6) 0.001(4) -0.009(4) -0.016(4) O6 0.090(7) 0.050(5) 0.067(6) 0.006(4) 0.003(5) -0.042(5) O2W 0.075(7) 0.036(5) 0.120(9) -0.003(5) -0.045(6) -0.011(5) N8 0.045(6) 0.042(5) 0.050(6) -0.010(4) -0.013(5) -0.011(5) N2 0.051(6) 0.043(5) 0.055(6) -0.010(4) 0.000(5) -0.026(5) O26 0.033(5) 0.055(6) 0.162(11) 0.040(6) -0.027(6) -0.023(4) N7 0.043(5) 0.042(5) 0.050(6) 0.006(4) -0.010(4) -0.016(4) O28 0.049(6) 0.057(6) 0.166(11) 0.038(7) -0.025(6) -0.029(5) O30 0.122(9) 0.150(10) 0.036(4) -0.003(5) 0.000(5) -0.118(8) O32 0.068(6) 0.110(8) 0.072(6) -0.058(6) 0.001(5) -0.047(6) O34 0.028(4) 0.068(6) 0.092(7) -0.008(5) -0.010(4) -0.006(4) O36 0.042(5) 0.101(8) 0.069(6) 0.040(6) 0.001(4) -0.011(5) O40 0.098(6) 0.123(7) 0.054(5) -0.010(5) 0.004(4) -0.083(6) O42 0.069(6) 0.069(6) 0.070(6) 0.033(5) -0.021(5) -0.007(5) N3 0.039(5) 0.041(5) 0.055(6) 0.003(4) -0.008(4) -0.023(4) O44 0.033(5) 0.059(6) 0.175(12) 0.021(7) -0.014(6) -0.025(5) O46 0.067(6) 0.052(6) 0.147(10) -0.043(6) 0.043(6) -0.039(5) C1 0.045(6) 0.041(6) 0.039(6) -0.005(5) -0.002(5) -0.021(5) O50 0.177(10) 0.070(6) 0.031(4) -0.003(4) -0.010(5) -0.073(7) O54 0.047(7) 0.025(6) 0.030(6) 0.001(5) -0.003(5) -0.020(5) O13 0.077(7) 0.083(7) 0.165(11) 0.065(7) -0.056(7) -0.064(6) O27 0.102(6) 0.119(7) 0.066(5) -0.005(5) 0.000(5) -0.087(6) O59 0.072(7) 0.073(7) 0.155(11) 0.060(7) -0.049(7) -0.056(6) N29 0.037(6) 0.057(7) 0.116(10) 0.041(7) -0.012(6) -0.018(6) O31 0.114(7) 0.063(5) 0.078(6) -0.019(5) -0.050(5) -0.016(5) C4 0.051(6) 0.039(6) 0.029(5) -0.011(4) 0.002(5) -0.021(5) O2 0.121(7) 0.062(5) 0.077(6) -0.015(5) -0.053(5) -0.014(5) O33 0.023(6) 0.021(6) 0.023(6) -0.009(5) 0.006(5) -0.013(5) O35 0.108(7) 0.056(5) 0.082(6) -0.016(4) -0.048(5) -0.016(5) C6 0.050(7) 0.041(6) 0.048(6) 0.007(5) -0.004(5) -0.022(6) C8 0.045(7) 0.044(6) 0.047(6) -0.014(5) 0.013(5) -0.020(5) O9 0.115(7) 0.139(8) 0.072(6) -0.033(5) 0.020(5) -0.093(6) C10 0.048(7) 0.036(6) 0.054(7) 0.012(5) -0.001(5) -0.021(5) O37 0.090(6) 0.063(5) 0.130(7) -0.016(5) 0.019(5) -0.053(5) O56 0.048(11) 0.039(10) 0.038(10) -0.003(8) 0.006(8) -0.021(9) C12 0.042(6) 0.038(6) 0.063(7) -0.004(5) -0.007(5) -0.019(5) C14 0.042(7) 0.052(7) 0.066(8) 0.016(6) -0.017(6) -0.024(6) C16 0.055(8) 0.035(6) 0.078(9) 0.009(6) -0.004(7) -0.022(6) O53 0.035(7) 0.031(6) 0.036(6) 0.002(5) 0.001(5) -0.013(5) N5 0.047(7) 0.056(7) 0.104(10) -0.006(7) 0.016(6) -0.012(6) C18 0.058(8) 0.047(7) 0.070(9) -0.009(6) 0.014(6) -0.031(6) O3W 0.154(10) 0.096(8) 0.103(8) 0.026(7) -0.080(8) -0.075(8) O19 0.032(8) 0.043(8) 0.035(8) -0.014(6) 0.001(6) -0.022(7) C20 0.039(6) 0.035(6) 0.043(6) 0.001(5) 0.000(5) -0.015(5) O43 0.028(7) 0.029(7) 0.033(7) -0.017(5) 0.000(5) -0.013(6) C22 0.036(6) 0.038(6) 0.056(7) 0.003(5) -0.004(5) -0.020(5) O11 0.044(8) 0.024(7) 0.031(7) -0.001(5) 0.000(6) -0.015(6) C24 0.055(7) 0.049(7) 0.072(9) 0.004(6) -0.022(6) -0.028(6) O45 0.045(8) 0.030(7) 0.030(7) 0.002(5) 0.001(6) -0.023(6) O57 0.054(11) 0.027(8) 0.042(9) 0.013(7) -0.004(8) -0.017(8) C26 0.071(9) 0.058(8) 0.061(8) -0.008(7) -0.008(7) -0.027(7) O47 0.024(6) 0.029(7) 0.025(6) -0.006(5) -0.002(5) -0.014(5) C13 0.062(9) 0.054(8) 0.111(13) 0.027(8) -0.018(9) -0.034(8) O3 0.021(6) 0.026(6) 0.033(7) -0.009(5) 0.007(5) -0.008(5) O49 0.118(7) 0.139(8) 0.092(7) -0.040(6) 0.024(5) -0.099(6) C7 0.063(8) 0.047(7) 0.072(9) -0.006(6) -0.021(7) -0.028(6) C15 0.060(9) 0.044(7) 0.066(9) -0.001(6) 0.012(7) -0.011(7) O25 0.027(6) 0.024(6) 0.024(6) -0.009(5) 0.000(5) -0.011(5) C2 0.048(7) 0.043(7) 0.073(9) -0.011(6) -0.002(6) -0.018(6) C17 0.037(7) 0.059(8) 0.099(11) 0.010(8) -0.025(7) -0.018(6) O51 0.028(7) 0.029(7) 0.014(6) -0.010(5) 0.004(5) -0.006(5) C9 0.039(7) 0.061(9) 0.107(12) -0.026(8) 0.016(7) -0.025(7) C19 0.083(10) 0.046(7) 0.066(9) 0.004(6) -0.013(7) -0.031(7) C5 0.093(11) 0.042(7) 0.075(9) 0.021(7) -0.033(8) -0.039(8) C21 0.091(11) 0.053(8) 0.052(8) -0.007(6) 0.012(7) -0.035(8) C11 0.131(10) 0.077(8) 0.068(8) -0.004(6) -0.002(7) -0.051(7) C23 0.124(10) 0.079(8) 0.104(9) 0.026(7) -0.027(8) -0.057(7) C3 0.136(17) 0.102(15) 0.072(11) 0.010(10) -0.009(11) -0.052(14) O7 0.058(8) 0.049(8) 0.035(7) -0.006(6) -0.010(7) -0.018(7) Mo3 0.046(3) 0.0230(12) 0.0301(13) 0.0002(9) -0.008(2) -0.0214(19) O39 0.030(8) 0.033(8) 0.053(9) 0.003(7) 0.002(7) -0.018(7) O52 0.049(9) 0.037(8) 0.037(8) -0.007(6) 0.005(6) -0.031(8) O55 0.065(12) 0.038(10) 0.044(11) -0.013(8) 0.020(9) -0.033(9) O21 0.041(8) 0.042(8) 0.038(8) 0.000(6) -0.014(6) -0.027(7) O23 0.052(10) 0.032(9) 0.028(8) 0.004(7) -0.007(7) -0.019(8) O1W 0.105(10) 0.096(9) 0.141(12) -0.025(8) 0.067(9) -0.040(8) O17 0.101(9) 0.132(11) 0.074(7) -0.004(7) -0.024(7) -0.076(8) O38 0.090(17) 0.060(14) 0.061(13) 0.019(10) 0.015(13) -0.023(13) C25 0.069(11) 0.052(10) 0.057(10) 0.010(8) -0.011(8) -0.019(8) C27 0.097(14) 0.103(14) 0.106(15) 0.018(10) 0.001(9) -0.056(10) O1 0.101(9) 0.073(8) 0.092(8) -0.001(6) 0.002(7) -0.044(7) 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' Cu Cu 0.3201 1.2651 '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 O22 Mo1 O30 98.1(5) . . ? O22 Mo1 O27 102.2(6) . . ? O22 Mo1 O59 101.3(6) . . ? O22 Mo1 O56 108.1(7) . 2_766 ? O22 Mo1 O11 155.5(5) . 2_766 ? O22 Mo1 O25 158.1(5) . 2_766 ? O22 Mo1 O55 88.5(6) . 2_766 ? O30 Mo1 O11 91.0(5) . 2_766 ? O30 Mo1 O25 65.6(4) . 2_766 ? O30 Mo1 O55 81.6(5) . 2_766 ? O27 Mo1 O30 87.8(4) . . ? O27 Mo1 O59 98.4(5) . . ? O27 Mo1 O56 147.4(6) . 2_766 ? O27 Mo1 O11 100.8(5) . 2_766 ? O27 Mo1 O25 64.4(5) . 2_766 ? O27 Mo1 O55 165.9(6) . 2_766 ? O59 Mo1 O30 157.8(5) . . ? O59 Mo1 O56 87.4(6) . 2_766 ? O59 Mo1 O11 66.9(5) . 2_766 ? O59 Mo1 O25 97.8(5) . 2_766 ? O59 Mo1 O55 88.3(6) . 2_766 ? O56 Mo1 O30 76.4(6) 2_766 . ? O56 Mo1 O11 52.1(6) 2_766 2_766 ? O56 Mo1 O25 83.0(6) 2_766 2_766 ? O56 Mo1 O55 19.8(5) 2_766 2_766 ? O25 Mo1 O11 44.8(4) 2_766 2_766 ? O55 Mo1 O11 70.4(6) 2_766 2_766 ? O55 Mo1 O25 102.5(6) 2_766 2_766 ? O12 Mo4 O13 156.4(5) . 2_766 ? O12 Mo4 O37 88.3(4) . . ? O12 Mo4 O11 97.9(5) . . ? O12 Mo4 O45 67.6(5) . 2_766 ? O12 Mo4 O55 101.2(6) . . ? O50 Mo4 O12 102.2(6) . . ? O50 Mo4 O13 98.7(6) . 2_766 ? O50 Mo4 O37 98.8(5) . . ? O50 Mo4 O56 113.6(7) . . ? O50 Mo4 O11 157.2(6) . . ? O50 Mo4 O45 157.7(6) . 2_766 ? O50 Mo4 O55 91.6(7) . . ? O13 Mo4 O11 64.3(5) 2_766 . ? O13 Mo4 O45 89.0(5) 2_766 2_766 ? O37 Mo4 O13 77.8(4) . 2_766 ? O37 Mo4 O11 92.5(5) . . ? O37 Mo4 O45 62.3(5) . 2_766 ? O56 Mo4 O12 94.5(7) . . ? O56 Mo4 O13 87.0(7) . 2_766 ? O56 Mo4 O37 146.0(7) . . ? O56 Mo4 O11 53.5(7) . . ? O56 Mo4 O45 87.5(7) . 2_766 ? O56 Mo4 O55 22.0(6) . . ? O11 Mo4 O45 43.3(5) . 2_766 ? O55 Mo4 O13 88.9(6) . 2_766 ? O55 Mo4 O37 164.1(6) . . ? O55 Mo4 O11 73.8(6) . . ? O55 Mo4 O45 109.5(6) . 2_766 ? O16 Mo6 O26 82.9(4) 2_577 2_577 ? O16 Mo6 O3 64.5(4) 2_577 . ? O16 Mo6 O51 91.9(5) 2_577 . ? O26 Mo6 O3 93.1(5) 2_577 . ? O26 Mo6 O51 62.6(4) 2_577 . ? O32 Mo6 O16 100.1(5) . 2_577 ? O32 Mo6 O26 99.8(5) . 2_577 ? O32 Mo6 O36 101.1(5) . . ? O32 Mo6 O44 101.4(6) . . ? O32 Mo6 O3 158.6(5) . . ? O32 Mo6 O51 157.5(5) . . ? O36 Mo6 O16 88.3(4) . 2_577 ? O36 Mo6 O26 158.4(5) . 2_577 ? O36 Mo6 O44 93.6(4) . . ? O36 Mo6 O3 65.4(5) . . ? O36 Mo6 O51 98.2(5) . . ? O44 Mo6 O16 157.6(5) . 2_577 ? O44 Mo6 O26 87.4(4) . 2_577 ? O44 Mo6 O3 96.1(5) . . ? O44 Mo6 O51 65.8(5) . . ? O3 Mo6 O51 43.4(4) . . ? O29 Mo8 O30 99.8(6) . . ? O29 Mo8 O40 93.7(6) . . ? O29 Mo8 O54 114.0(7) . 2_766 ? O29 Mo8 O33 163.6(6) . 2_766 ? O29 Mo8 O19 100.6(7) . . ? O29 Mo8 O52 93.3(7) . 2_766 ? O29 Mo8 O21 127.6(7) . . ? O30 Mo8 O40 80.2(4) . . ? O30 Mo8 O33 96.6(5) . 2_766 ? O30 Mo8 O52 159.1(6) . 2_766 ? O40 Mo8 O33 89.0(5) . 2_766 ? O54 Mo8 O30 134.9(6) 2_766 . ? O54 Mo8 O40 69.2(6) 2_766 . ? O54 Mo8 O33 52.2(5) 2_766 2_766 ? O54 Mo8 O52 24.8(5) 2_766 2_766 ? O19 Mo8 O30 105.2(7) . . ? O19 Mo8 O40 163.5(7) . . ? O19 Mo8 O54 97.2(7) . 2_766 ? O19 Mo8 O33 75.1(6) . 2_766 ? O19 Mo8 O52 88.1(7) . 2_766 ? O52 Mo8 O40 82.8(6) 2_766 . ? O52 Mo8 O33 71.0(6) 2_766 2_766 ? O21 Mo8 O30 87.9(8) . . ? O21 Mo8 O40 138.5(7) . . ? O21 Mo8 O54 93.7(8) . 2_766 ? O21 Mo8 O33 52.9(6) . 2_766 ? O21 Mo8 O19 29.4(6) . . ? O21 Mo8 O52 97.0(8) . 2_766 ? O40 Mo10 O46 157.3(5) . . ? O40 Mo10 O27 87.8(4) . . ? O40 Mo10 O37 98.1(5) . . ? O40 Mo10 O45 98.0(5) . 2_766 ? O40 Mo10 O25 67.6(5) . 2_766 ? O42 Mo10 O40 102.2(6) . . ? O42 Mo10 O46 98.0(5) . . ? O42 Mo10 O27 98.6(5) . . ? O42 Mo10 O37 101.7(6) . . ? O42 Mo10 O45 157.2(5) . 2_766 ? O42 Mo10 O25 157.2(5) . 2_766 ? O46 Mo10 O45 64.5(5) . 2_766 ? O46 Mo10 O25 89.7(5) . 2_766 ? O27 Mo10 O46 79.0(4) . . ? O27 Mo10 O45 92.4(5) . 2_766 ? O27 Mo10 O25 61.7(4) . 2_766 ? O37 Mo10 O46 87.7(4) . . ? O37 Mo10 O27 157.0(5) . . ? O37 Mo10 O45 64.8(5) . 2_766 ? O37 Mo10 O25 100.0(5) . 2_766 ? O25 Mo10 O45 43.6(4) 2_766 2_766 ? O14 Mo12 O20 101.3(5) . . ? O14 Mo12 O36 97.6(5) . . ? O14 Mo12 O31 102.7(5) . . ? O14 Mo12 O2 99.7(6) . . ? O14 Mo12 O43 157.9(5) . 2_577 ? O14 Mo12 O3 156.0(5) . . ? O20 Mo12 O36 87.9(4) . . ? O20 Mo12 O2 158.0(5) . . ? O20 Mo12 O43 97.2(5) . 2_577 ? O20 Mo12 O3 66.2(4) . . ? O36 Mo12 O43 95.3(5) . 2_577 ? O36 Mo12 O3 62.8(4) . . ? O31 Mo12 O20 93.5(5) . . ? O31 Mo12 O36 159.0(5) . . ? O31 Mo12 O2 88.4(4) . . ? O31 Mo12 O43 63.8(5) . 2_577 ? O31 Mo12 O3 98.7(5) . . ? O2 Mo12 O36 82.7(4) . . ? O2 Mo12 O43 64.1(5) . 2_577 ? O2 Mo12 O3 91.8(5) . . ? O43 Mo12 O3 45.3(4) 2_577 . ? O8 Mo13 O12 95.9(5) . . ? O8 Mo13 O46 101.3(5) . . ? O8 Mo13 O33 155.4(4) . . ? O8 Mo13 O53 116.9(6) . . ? O8 Mo13 O19 87.3(5) . 2_766 ? O8 Mo13 O45 153.8(4) . 2_766 ? O8 Mo13 O39 92.2(6) . . ? O8 Mo13 O21 109.9(5) . 2_766 ? O12 Mo13 O33 93.9(4) . . ? O12 Mo13 O19 84.4(5) . 2_766 ? O12 Mo13 O45 62.8(4) . 2_766 ? O46 Mo13 O12 87.3(4) . . ? O46 Mo13 O33 101.7(5) . . ? O46 Mo13 O19 168.6(5) . 2_766 ? O46 Mo13 O45 64.7(5) . 2_766 ? O46 Mo13 O39 105.3(5) . . ? O46 Mo13 O21 144.2(6) . 2_766 ? O33 Mo13 O45 48.6(4) . 2_766 ? O53 Mo13 O12 146.7(6) . . ? O53 Mo13 O46 91.8(6) . . ? O53 Mo13 O33 53.7(6) . . ? O53 Mo13 O19 90.8(6) . 2_766 ? O53 Mo13 O45 86.8(6) . 2_766 ? O53 Mo13 O39 25.8(6) . . ? O53 Mo13 O21 89.6(6) . 2_766 ? O19 Mo13 O33 71.2(5) 2_766 . ? O19 Mo13 O45 104.4(5) 2_766 2_766 ? O39 Mo13 O12 163.4(5) . . ? O39 Mo13 O33 73.2(5) . . ? O39 Mo13 O19 81.5(5) . 2_766 ? O39 Mo13 O45 112.4(5) . 2_766 ? O21 Mo13 O12 72.6(5) 2_766 . ? O21 Mo13 O33 52.3(5) 2_766 . ? O21 Mo13 O19 24.8(5) 2_766 2_766 ? O21 Mo13 O45 79.6(6) 2_766 2_766 ? O21 Mo13 O39 91.0(6) 2_766 . ? O5 Mo7 O16 101.1(5) . . ? O5 Mo7 O20 98.8(5) . 2_577 ? O5 Mo7 O9 100.7(5) . . ? O5 Mo7 O57 89.6(6) . . ? O5 Mo7 O47 156.2(5) . . ? O5 Mo7 O3 156.3(5) . 2_577 ? O5 Mo7 O23 111.5(6) . . ? O16 Mo7 O20 87.5(4) . 2_577 ? O16 Mo7 O9 93.1(5) . . ? O16 Mo7 O57 169.0(6) . . ? O16 Mo7 O47 99.1(5) . . ? O16 Mo7 O3 63.8(4) . 2_577 ? O16 Mo7 O23 145.8(6) . . ? O20 Mo7 O57 88.6(6) 2_577 . ? O20 Mo7 O47 94.5(5) 2_577 . ? O20 Mo7 O3 64.0(4) 2_577 2_577 ? O9 Mo7 O20 160.0(5) . 2_577 ? O9 Mo7 O57 87.2(6) . . ? O9 Mo7 O47 65.7(5) . . ? O9 Mo7 O3 98.4(5) . 2_577 ? O9 Mo7 O23 90.6(6) . . ? O57 Mo7 O47 71.0(5) . . ? O57 Mo7 O3 105.3(5) . 2_577 ? O47 Mo7 O3 47.1(4) . 2_577 ? O23 Mo7 O20 78.1(6) . 2_577 ? O23 Mo7 O57 23.3(5) . . ? O23 Mo7 O47 52.2(6) . . ? O23 Mo7 O3 82.0(6) . 2_577 ? O4 Mo2 O54 116.3(6) . . ? O4 Mo2 O13 102.6(5) . . ? O4 Mo2 O59 97.8(4) . . ? O4 Mo2 O33 154.6(4) . . ? O4 Mo2 O53 109.5(6) . . ? O4 Mo2 O11 155.0(4) . 2_766 ? O4 Mo2 O39 88.2(5) . . ? O4 Mo2 O52 91.8(5) . . ? O54 Mo2 O13 89.7(6) . . ? O54 Mo2 O59 145.5(6) . . ? O54 Mo2 O33 54.7(5) . . ? O54 Mo2 O53 90.1(6) . . ? O54 Mo2 O11 86.0(6) . 2_766 ? O54 Mo2 O39 91.1(6) . . ? O54 Mo2 O52 26.1(5) . . ? O13 Mo2 O59 88.1(4) . . ? O13 Mo2 O33 101.0(5) . . ? O13 Mo2 O53 144.1(6) . . ? O13 Mo2 O11 64.2(5) . 2_766 ? O13 Mo2 O39 167.4(5) . . ? O13 Mo2 O52 104.7(6) . . ? O59 Mo2 O33 92.0(5) . . ? O59 Mo2 O11 62.1(4) . 2_766 ? O59 Mo2 O39 84.1(5) . . ? O33 Mo2 O11 48.1(4) . 2_766 ? O53 Mo2 O59 72.3(6) . . ? O53 Mo2 O33 51.7(5) . . ? O53 Mo2 O11 80.0(6) . 2_766 ? O53 Mo2 O39 23.3(5) . . ? O53 Mo2 O52 90.1(6) . . ? O39 Mo2 O33 69.5(5) . . ? O39 Mo2 O11 103.3(5) . 2_766 ? O52 Mo2 O59 162.0(6) . . ? O52 Mo2 O33 73.3(5) . . ? O52 Mo2 O11 111.7(5) . 2_766 ? O52 Mo2 O39 81.0(6) . . ? O18 Mo9 O26 101.7(5) . . ? O18 Mo9 O28 98.9(5) . 2_577 ? O18 Mo9 O31 98.9(5) . . ? O18 Mo9 O35 102.0(6) . . ? O18 Mo9 O43 156.5(4) . 2_577 ? O18 Mo9 O51 156.8(5) . 2_577 ? O26 Mo9 O28 87.7(4) . 2_577 ? O26 Mo9 O31 157.7(5) . . ? O26 Mo9 O35 94.9(5) . . ? O26 Mo9 O43 99.6(5) . 2_577 ? O26 Mo9 O51 63.5(5) . 2_577 ? O28 Mo9 O43 91.7(5) 2_577 2_577 ? O28 Mo9 O51 64.5(4) 2_577 2_577 ? O31 Mo9 O28 80.9(4) . 2_577 ? O31 Mo9 O43 62.0(5) . 2_577 ? O31 Mo9 O51 94.3(5) . 2_577 ? O35 Mo9 O28 157.9(5) . 2_577 ? O35 Mo9 O31 88.9(4) . . ? O35 Mo9 O43 66.2(5) . 2_577 ? O35 Mo9 O51 97.1(5) . 2_577 ? O43 Mo9 O51 45.7(4) 2_577 2_577 ? O34 Mo5 O2 101.9(5) . . ? O34 Mo5 O35 98.2(5) . . ? O34 Mo5 O9 98.9(5) . . ? O34 Mo5 O43 153.7(5) . 2_577 ? O34 Mo5 O47 155.9(5) . . ? O34 Mo5 O49 103.5(6) . . ? O2 Mo5 O35 87.4(4) . . ? O2 Mo5 O9 157.4(5) . . ? O2 Mo5 O43 62.7(4) . 2_577 ? O2 Mo5 O47 99.5(5) . . ? O35 Mo5 O43 61.8(4) . 2_577 ? O35 Mo5 O47 93.8(5) . . ? O9 Mo5 O35 80.8(5) . . ? O9 Mo5 O43 94.6(5) . 2_577 ? O9 Mo5 O47 62.4(5) . . ? O47 Mo5 O43 49.3(4) . 2_577 ? O49 Mo5 O2 94.1(5) . . ? O49 Mo5 O35 157.5(5) . . ? O49 Mo5 O9 89.7(5) . . ? O49 Mo5 O43 99.0(5) . 2_577 ? O49 Mo5 O47 63.9(5) . . ? O10 Mo11 O28 101.3(5) . . ? O10 Mo11 O44 99.9(5) . . ? O10 Mo11 O57 90.4(6) . . ? O10 Mo11 O47 154.4(4) . . ? O10 Mo11 O49 99.4(5) . . ? O10 Mo11 O51 157.7(4) . . ? O10 Mo11 O23 112.7(6) . . ? O28 Mo11 O44 90.5(4) . . ? O28 Mo11 O57 99.3(6) . . ? O28 Mo11 O47 98.9(5) . . ? O28 Mo11 O49 158.7(6) . . ? O28 Mo11 O51 66.0(4) . . ? O44 Mo11 O57 164.2(6) . . ? O44 Mo11 O47 95.5(5) . . ? O44 Mo11 O49 81.2(5) . . ? O44 Mo11 O51 63.5(4) . . ? O57 Mo11 O47 70.9(5) . . ? O57 Mo11 O51 109.3(6) . . ? O47 Mo11 O51 47.6(4) . . ? O49 Mo11 O57 85.3(6) . . ? O49 Mo11 O47 62.7(5) . . ? O49 Mo11 O51 92.8(5) . . ? O23 Mo11 O28 87.6(7) . . ? O23 Mo11 O44 147.1(7) . . ? O23 Mo11 O57 23.5(6) . . ? O23 Mo11 O47 52.6(6) . . ? O23 Mo11 O49 88.8(6) . . ? O23 Mo11 O51 86.0(6) . . ? N4 Cu1 N8 95.0(4) . . ? N4 Cu1 O1W 91.4(5) . . ? O2W Cu1 N4 89.4(4) . . ? O2W Cu1 N8 173.3(4) . . ? O2W Cu1 O3W 85.6(5) . . ? O2W Cu1 O1W 90.1(5) . . ? N8 Cu1 O1W 94.9(5) . . ? O3W Cu1 N4 170.9(5) . . ? O3W Cu1 N8 89.4(5) . . ? O3W Cu1 O1W 96.2(6) . . ? O43 Si1 O43 180.0 2_577 . ? O43 Si1 O47 105.1(6) 2_577 2_577 ? O43 Si1 O47 74.9(6) 2_577 . ? O43 Si1 O47 74.9(6) . 2_577 ? O43 Si1 O47 105.1(6) . . ? O47 Si1 O47 180.0(8) 2_577 . ? O3 Si1 O43 111.3(6) . . ? O3 Si1 O43 68.7(6) . 2_577 ? O3 Si1 O43 111.3(6) 2_577 2_577 ? O3 Si1 O43 68.7(6) 2_577 . ? O3 Si1 O47 71.5(6) 2_577 . ? O3 Si1 O47 71.5(6) . 2_577 ? O3 Si1 O47 108.5(6) . . ? O3 Si1 O47 108.5(6) 2_577 2_577 ? O3 Si1 O3 180.0 . 2_577 ? O3 Si1 O51 112.8(6) 2_577 . ? O3 Si1 O51 67.2(6) . . ? O3 Si1 O51 112.8(6) . 2_577 ? O3 Si1 O51 67.2(6) 2_577 2_577 ? O51 Si1 O43 69.2(6) 2_577 2_577 ? O51 Si1 O43 110.8(6) . 2_577 ? O51 Si1 O43 110.8(6) 2_577 . ? O51 Si1 O43 69.2(6) . . ? O51 Si1 O47 72.2(6) . . ? O51 Si1 O47 107.8(6) . 2_577 ? O51 Si1 O47 107.8(6) 2_577 . ? O51 Si1 O47 72.2(6) 2_577 2_577 ? O51 Si1 O51 180.0 2_577 . ? O33 Si2 O33 180.0 2_766 . ? O11 Si2 O33 73.5(6) . 2_766 ? O11 Si2 O33 106.5(6) . . ? O11 Si2 O33 106.5(6) 2_766 2_766 ? O11 Si2 O33 73.5(6) 2_766 . ? O11 Si2 O11 180.0(10) 2_766 . ? O11 Si2 O25 68.6(6) . . ? O11 Si2 O25 111.4(6) 2_766 . ? O11 Si2 O25 68.6(6) 2_766 2_766 ? O11 Si2 O25 111.4(6) . 2_766 ? O45 Si2 O33 106.3(6) 2_766 2_766 ? O45 Si2 O33 73.7(6) 2_766 . ? O45 Si2 O33 73.7(6) . 2_766 ? O45 Si2 O33 106.3(6) . . ? O45 Si2 O11 112.9(7) . . ? O45 Si2 O11 67.1(7) 2_766 . ? O45 Si2 O11 112.9(7) 2_766 2_766 ? O45 Si2 O11 67.1(7) . 2_766 ? O45 Si2 O45 180.0(5) 2_766 . ? O45 Si2 O25 113.1(6) 2_766 . ? O45 Si2 O25 66.9(6) 2_766 2_766 ? O45 Si2 O25 113.1(6) . 2_766 ? O45 Si2 O25 66.9(6) . . ? O25 Si2 O33 74.0(6) . . ? O25 Si2 O33 106.0(6) . 2_766 ? O25 Si2 O33 74.0(6) 2_766 2_766 ? O25 Si2 O33 106.0(6) 2_766 . ? O25 Si2 O25 180.0 . 2_766 ? Mo8 O29 Mo3 12.4(4) . . ? Mo4 O12 Mo13 136.4(6) . . ? Mo7 O16 Mo6 137.1(6) . 2_577 ? C1 N1 N8 106.0(10) . . ? Mo12 O20 Mo7 136.6(6) . 2_577 ? N7 N4 Cu1 121.1(7) . . ? C12 N4 Cu1 131.4(8) . . ? C12 N4 N7 107.4(9) . . ? C26 O6 C19 111.0(10) . . ? Cu1 O2W H2WA 109.0 . . ? Cu1 O2W H2WB 109.2 . . ? H2WA O2W H2WB 104.5 . . ? N1 N8 Cu1 119.1(8) . . ? C2 N8 Cu1 132.3(9) . . ? C2 N8 N1 108.5(10) . . ? C1 N2 C18 130.9(11) . . ? C2 N2 C1 104.4(10) . . ? C2 N2 C18 124.0(11) . . ? Mo9 O26 Mo6 138.4(7) . 2_577 ? C20 N7 N4 105.8(9) . . ? Mo11 O28 Mo9 136.0(6) . 2_577 ? Mo8 O30 Mo1 139.6(6) . . ? Mo3 O30 Mo1 131.8(6) . . ? Mo3 O30 Mo8 9.8(4) . . ? Mo6 O36 Mo12 136.3(6) . . ? Mo10 O40 Mo8 138.9(6) . . ? Mo10 O40 Mo3 132.9(7) . . ? Mo3 O40 Mo8 7.5(5) . . ? C12 N3 C20 104.0(9) . . ? C12 N3 C24 125.4(9) . . ? C20 N3 C24 130.4(9) . . ? Mo6 O44 Mo11 136.4(6) . . ? Mo13 O46 Mo10 136.9(6) . . ? N1 C1 N2 110.5(10) . . ? N1 C1 C4 122.5(10) . . ? N2 C1 C4 126.9(10) . . ? Mo8 O54 Mo3 11.5(3) 2_766 2_766 ? Mo2 O54 Mo8 146.4(9) . 2_766 ? Mo2 O54 Mo3 150.7(8) . 2_766 ? O52 O54 Mo8 84.8(13) . 2_766 ? O52 O54 Mo2 94.1(15) . . ? O52 O54 Mo3 94.7(14) . 2_766 ? Mo2 O13 Mo4 137.5(6) . 2_766 ? Mo1 O27 Mo10 136.7(7) . . ? Mo1 O59 Mo2 137.3(6) . . ? H29A N29 H29B 106.4 . . ? C13 N29 H29A 106.3 . . ? C13 N29 H29B 106.3 . . ? C13 N29 C17 124.0(12) . . ? C17 N29 H29A 106.3 . . ? C17 N29 H29B 106.3 . . ? Mo12 O31 Mo9 135.7(7) . . ? C6 C4 C1 123.5(10) . . ? C8 C4 C1 117.9(10) . . ? C8 C4 C6 118.4(11) . . ? Mo5 O2 Mo12 138.3(7) . . ? Mo13 O33 Mo8 93.8(4) . 2_766 ? Mo13 O33 Mo2 98.2(4) . . ? Mo13 O33 Mo3 101.6(4) . 2_766 ? Mo2 O33 Mo8 95.0(5) . 2_766 ? Mo2 O33 Mo3 99.4(5) . 2_766 ? Si2 O33 Mo8 123.9(6) . 2_766 ? Si2 O33 Mo13 119.8(6) . . ? Si2 O33 Mo2 119.8(5) . . ? Si2 O33 Mo3 114.5(6) . 2_766 ? Mo3 O33 Mo8 9.7(2) 2_766 2_766 ? Mo9 O35 Mo5 136.9(6) . . ? C4 C6 H6 120.4 . . ? C15 C6 C4 119.2(12) . . ? C15 C6 H6 120.4 . . ? C4 C8 H8 120.5 . . ? C9 C8 C4 118.9(11) . . ? C9 C8 H8 120.5 . . ? Mo7 O9 Mo5 134.8(7) . . ? C14 C10 C20 123.4(10) . . ? C16 C10 C14 117.8(11) . . ? C16 C10 C20 118.7(11) . . ? Mo10 O37 Mo4 136.2(7) . . ? Mo4 O56 Mo1 154.2(11) . 2_766 ? O55 O56 Mo1 98(3) . 2_766 ? O55 O56 Mo4 97(3) . . ? N4 C12 N3 111.1(10) . . ? N4 C12 H12 124.4 . . ? N3 C12 H12 124.4 . . ? C10 C14 H14 120.6 . . ? C17 C14 C10 118.9(13) . . ? C17 C14 H14 120.6 . . ? C10 C16 H16 119.4 . . ? C13 C16 C10 121.3(14) . . ? C13 C16 H16 119.4 . . ? Mo13 O53 Mo2 150.6(8) . . ? O39 O53 Mo13 93.3(16) . . ? O39 O53 Mo2 92.7(16) . . ? C15 N5 C9 121.6(12) . . ? N2 C18 H18A 109.6 . . ? N2 C18 H18B 109.6 . . ? N2 C18 C5 110.4(10) . . ? H18A C18 H18B 108.1 . . ? C5 C18 H18A 109.6 . . ? C5 C18 H18B 109.6 . . ? Cu1 O3W H3WA 108.6 . . ? Cu1 O3W H3WB 108.7 . . ? H3WA O3W H3WB 104.4 . . ? Mo8 O19 Mo13 119.7(8) . 2_766 ? Mo8 O19 Mo3 6.9(5) . . ? Mo13 O19 Mo3 115.3(7) 2_766 . ? O21 O19 Mo8 62.5(13) . . ? O21 O19 Mo13 65.3(13) . 2_766 ? O21 O19 Mo3 56.0(13) . . ? N7 C20 N3 111.6(10) . . ? N7 C20 C10 121.0(10) . . ? N3 C20 C10 127.4(10) . . ? Mo12 O43 Mo9 98.0(5) 2_577 2_577 ? Mo12 O43 Mo5 94.7(4) 2_577 2_577 ? Mo9 O43 Mo5 94.9(4) 2_577 2_577 ? Si1 O43 Mo12 123.3(6) . 2_577 ? Si1 O43 Mo9 122.5(6) . 2_577 ? Si1 O43 Mo5 116.8(7) . 2_577 ? C24 C22 H22 108.6 . . ? C24 C22 C7 108.6(10) . . ? C24 C22 C21 113.3(10) . . ? C7 C22 H22 108.6 . . ? C21 C22 H22 108.6 . . ? C21 C22 C7 108.9(10) . . ? Mo1 O11 Mo2 93.5(5) 2_766 2_766 ? Mo4 O11 Mo1 96.3(4) . 2_766 ? Mo4 O11 Mo2 93.7(4) . 2_766 ? Si2 O11 Mo1 122.8(7) . 2_766 ? Si2 O11 Mo4 124.9(7) . . ? Si2 O11 Mo2 118.0(6) . 2_766 ? Si2 O11 O45 56.4(6) . 2_766 ? Si2 O11 O25 56.2(5) . . ? O45 O11 Mo1 142.5(8) 2_766 2_766 ? O45 O11 Mo4 68.8(6) 2_766 . ? O45 O11 Mo2 120.7(7) 2_766 2_766 ? O45 O11 O25 97.1(8) 2_766 . ? O25 O11 Mo1 66.9(5) . 2_766 ? O25 O11 Mo4 132.1(8) . . ? O25 O11 Mo2 130.2(8) . 2_766 ? N3 C24 C22 112.7(9) . . ? N3 C24 H24A 109.0 . . ? N3 C24 H24B 109.0 . . ? C22 C24 H24A 109.0 . . ? C22 C24 H24B 109.0 . . ? H24A C24 H24B 107.8 . . ? Mo4 O45 Mo13 93.0(4) 2_766 2_766 ? Mo10 O45 Mo4 96.1(5) 2_766 2_766 ? Mo10 O45 Mo13 93.6(5) 2_766 2_766 ? Si2 O45 Mo4 123.9(7) . 2_766 ? Si2 O45 Mo10 124.7(7) . 2_766 ? Si2 O45 Mo13 117.5(6) . 2_766 ? Si2 O45 O11 56.4(6) . 2_766 ? Si2 O45 O25 57.0(6) . . ? O11 O45 Mo4 67.8(6) 2_766 2_766 ? O11 O45 Mo10 132.1(8) 2_766 2_766 ? O11 O45 Mo13 130.4(8) 2_766 2_766 ? O11 O45 O25 97.2(9) 2_766 . ? O25 O45 Mo4 142.6(8) . 2_766 ? O25 O45 Mo10 67.9(6) . 2_766 ? O25 O45 Mo13 120.6(7) . 2_766 ? Mo11 O57 Mo7 119.8(8) . . ? O23 O57 Mo7 67.2(16) . . ? O23 O57 Mo11 58.3(16) . . ? O6 C26 H26A 109.1 . . ? O6 C26 H26B 109.1 . . ? O6 C26 C7 112.5(11) . . ? H26A C26 H26B 107.8 . . ? C7 C26 H26A 109.1 . . ? C7 C26 H26B 109.1 . . ? Mo7 O47 Mo5 96.7(4) . . ? Mo7 O47 Mo11 97.7(5) . . ? Mo11 O47 Mo5 95.9(4) . . ? Si1 O47 Mo7 122.1(6) . . ? Si1 O47 Mo5 118.7(6) . . ? Si1 O47 Mo11 120.0(6) . . ? N29 C13 C16 118.4(15) . . ? N29 C13 H13 120.8 . . ? C16 C13 H13 120.8 . . ? Mo6 O3 Mo12 95.0(4) . . ? Mo6 O3 Mo7 94.3(4) . 2_577 ? Mo12 O3 Mo7 93.1(4) . 2_577 ? Si1 O3 Mo6 124.8(7) . . ? Si1 O3 Mo12 122.6(6) . . ? Si1 O3 Mo7 119.2(6) . 2_577 ? Si1 O3 O51 56.5(5) . . ? O51 O3 Mo6 68.4(5) . . ? O51 O3 Mo12 137.4(8) . . ? O51 O3 Mo7 125.9(7) . 2_577 ? Mo5 O49 Mo11 137.4(7) . . ? C22 C7 H7A 109.6 . . ? C22 C7 H7B 109.6 . . ? C26 C7 C22 110.5(10) . . ? C26 C7 H7A 109.6 . . ? C26 C7 H7B 109.6 . . ? H7A C7 H7B 108.1 . . ? C6 C15 H15 119.7 . . ? N5 C15 C6 120.7(13) . . ? N5 C15 H15 119.7 . . ? Mo1 O25 Mo10 96.8(4) 2_766 2_766 ? Si2 O25 Mo1 123.3(6) . 2_766 ? Si2 O25 Mo10 124.3(6) . 2_766 ? Si2 O25 O11 55.2(6) . . ? Si2 O25 O45 56.1(6) . . ? Si2 O25 Mo3 120.6(6) . 2_766 ? O11 O25 Mo1 68.3(5) . 2_766 ? O11 O25 Mo10 143.0(8) . 2_766 ? O11 O25 Mo3 121.5(7) . 2_766 ? O45 O25 Mo1 132.3(7) . 2_766 ? O45 O25 Mo10 68.5(6) . 2_766 ? O45 O25 O11 96.0(8) . . ? O45 O25 Mo3 131.9(8) . 2_766 ? Mo3 O25 Mo1 91.8(4) 2_766 2_766 ? Mo3 O25 Mo10 91.5(5) 2_766 2_766 ? N8 C2 N2 110.5(11) . . ? N8 C2 H2 124.7 . . ? N2 C2 H2 124.7 . . ? N29 C17 C14 119.5(13) . . ? N29 C17 H17 120.2 . . ? C14 C17 H17 120.2 . . ? Mo6 O51 Mo9 95.3(4) . 2_577 ? Mo6 O51 Mo11 93.9(4) . . ? Mo9 O51 Mo11 93.1(4) 2_577 . ? Si1 O51 Mo6 124.4(7) . . ? Si1 O51 Mo9 122.3(6) . 2_577 ? Si1 O51 Mo11 120.2(6) . . ? Si1 O51 O3 56.3(5) . . ? O3 O51 Mo6 68.2(6) . . ? O3 O51 Mo9 131.0(7) . 2_577 ? O3 O51 Mo11 132.2(7) . . ? C8 C9 H9 119.4 . . ? N5 C9 C8 121.2(12) . . ? N5 C9 H9 119.4 . . ? O6 C19 H19A 109.7 . . ? O6 C19 H19B 109.7 . . ? O6 C19 C21 109.6(11) . . ? H19A C19 H19B 108.2 . . ? C21 C19 H19A 109.7 . . ? C21 C19 H19B 109.7 . . ? C18 C5 H5 105.7 . . ? C18 C5 C23 110.1(12) . . ? C23 C5 H5 105.7 . . ? C3 C5 C18 121.5(13) . . ? C3 C5 H5 105.7 . . ? C3 C5 C23 107.0(15) . . ? C22 C21 C19 110.0(11) . . ? C22 C21 H21A 109.7 . . ? C22 C21 H21B 109.7 . . ? C19 C21 H21A 109.7 . . ? C19 C21 H21B 109.7 . . ? H21A C21 H21B 108.2 . . ? H11A C11 H11B 143(10) . . ? C3 C11 H11A 101(9) . . ? C3 C11 H11B 115(9) . . ? O7 C11 H11A 84(9) . . ? O7 C11 H11B 97(9) . . ? O7 C11 C3 99.9(15) . . ? O7 C11 O38 32.9(10) . . ? O38 C11 H11A 104(9) . . ? O38 C11 H11B 65(9) . . ? O38 C11 C3 120.4(17) . . ? C5 C23 H23A 109.4 . . ? C5 C23 H23B 109.4 . . ? C5 C23 C25 102.9(16) . . ? H23A C23 H23B 108.0 . . ? C27 C23 C5 111(2) . . ? C27 C23 H23A 109.4 . . ? C27 C23 H23B 109.4 . . ? C27 C23 C25 41.6(18) . . ? C5 C3 C11 108.9(16) . . ? C5 C3 H3A 109.9 . . ? C5 C3 H3B 109.9 . . ? C11 C3 H3A 109.9 . . ? C11 C3 H3B 109.9 . . ? H3A C3 H3B 108.3 . . ? O38 O7 C11 76(2) . . ? O38 O7 C27 104(4) . . ? C27 O7 C11 125(3) . . ? O29 Mo3 O40 99.2(6) . . ? O29 Mo3 O54 103.5(6) . 2_766 ? O29 Mo3 O33 144.6(5) . 2_766 ? O29 Mo3 O19 83.6(5) . . ? O29 Mo3 O25 163.6(6) . 2_766 ? O29 Mo3 O52 82.2(5) . 2_766 ? O29 Mo3 O21 107.2(6) . . ? O30 Mo3 O29 103.2(7) . . ? O30 Mo3 O40 96.4(5) . . ? O30 Mo3 O54 152.8(7) . 2_766 ? O30 Mo3 O33 105.5(6) . 2_766 ? O30 Mo3 O19 102.0(7) . . ? O30 Mo3 O25 70.2(5) . 2_766 ? O30 Mo3 O52 174.1(8) . 2_766 ? O30 Mo3 O21 90.6(8) . . ? O40 Mo3 O54 74.4(6) . 2_766 ? O40 Mo3 O33 97.7(6) . 2_766 ? O40 Mo3 O19 160.2(7) . . ? O40 Mo3 O25 67.5(5) . 2_766 ? O40 Mo3 O52 85.0(6) . 2_766 ? O54 Mo3 O33 52.3(5) 2_766 2_766 ? O54 Mo3 O19 85.9(6) 2_766 . ? O54 Mo3 O25 82.7(6) 2_766 2_766 ? O54 Mo3 O52 22.6(4) 2_766 2_766 ? O19 Mo3 O33 70.5(5) . 2_766 ? O19 Mo3 O25 112.2(6) . 2_766 ? O19 Mo3 O52 75.9(6) . 2_766 ? O25 Mo3 O33 50.4(4) 2_766 2_766 ? O52 Mo3 O33 68.5(5) 2_766 2_766 ? O52 Mo3 O25 105.3(6) 2_766 2_766 ? O21 Mo3 O40 150.4(8) . . ? O21 Mo3 O54 86.4(7) . 2_766 ? O21 Mo3 O33 52.7(6) . 2_766 ? O21 Mo3 O19 24.3(5) . . ? O21 Mo3 O25 88.2(7) . 2_766 ? O21 Mo3 O52 85.4(7) . 2_766 ? Mo13 O39 Mo2 118.2(7) . . ? O53 O39 Mo13 60.8(14) . . ? O53 O39 Mo2 63.9(14) . . ? Mo8 O52 Mo3 9.4(3) 2_766 2_766 ? Mo2 O52 Mo8 120.5(8) . 2_766 ? Mo2 O52 Mo3 116.5(7) . 2_766 ? O54 O52 Mo8 70.4(13) . 2_766 ? O54 O52 Mo2 59.8(13) . . ? O54 O52 Mo3 62.7(13) . 2_766 ? Mo4 O55 Mo1 119.6(8) . 2_766 ? O56 O55 Mo1 62(2) . 2_766 ? O56 O55 Mo4 61(2) . . ? Mo8 O21 Mo13 148.5(9) . 2_766 ? Mo8 O21 Mo3 11.9(4) . . ? O19 O21 Mo8 88.1(15) . . ? O19 O21 Mo13 89.9(14) . 2_766 ? O19 O21 Mo3 99.7(15) . . ? Mo3 O21 Mo13 149.8(9) . 2_766 ? Mo11 O23 Mo7 152.2(10) . . ? O57 O23 Mo7 89.5(18) . . ? O57 O23 Mo11 98.2(19) . . ? Cu1 O1W H1WA 159.6 . . ? Cu1 O1W H1WB 114.0 . . ? H1WA O1W H1WB 82.3 . . ? H17A O17 H17B 104.5 . . ? O7 O38 C11 71(2) . . ? O7 O38 C25 85(3) . . ? C25 O38 C11 105(2) . . ? C23 C25 H25A 105.2 . . ? C23 C25 H25B 105.2 . . ? O38 C25 C23 128(3) . . ? O38 C25 H25A 105.2 . . ? O38 C25 H25B 105.2 . . ? H25A C25 H25B 105.9 . . ? C23 C27 H27A 104.7 . . ? C23 C27 H27B 104.7 . . ? O7 C27 C23 130(4) . . ? O7 C27 H27A 104.7 . . ? O7 C27 H27B 104.7 . . ? H27A C27 H27B 105.7 . . ? H1A O1 H1B 104.5 . . ? 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 O22 1.646(8) . ? Mo1 O30 1.993(8) . ? Mo1 O27 1.798(10) . ? Mo1 O59 1.812(8) . ? Mo1 O56 1.917(19) 2_766 ? Mo1 O11 2.375(13) 2_766 ? Mo1 O25 2.352(11) 2_766 ? Mo1 O55 2.14(2) 2_766 ? Mo4 O12 1.789(9) . ? Mo4 O50 1.621(8) . ? Mo4 O13 2.016(9) 2_766 ? Mo4 O37 2.007(10) . ? Mo4 O56 1.707(18) . ? Mo4 O11 2.369(13) . ? Mo4 O45 2.385(13) 2_766 ? Mo4 O55 1.943(19) . ? Mo6 O16 1.957(9) 2_577 ? Mo6 O26 1.959(9) 2_577 ? Mo6 O32 1.641(8) . ? Mo6 O36 1.831(9) . ? Mo6 O44 1.848(10) . ? Mo6 O3 2.369(12) . ? Mo6 O51 2.374(12) . ? Mo8 O29 1.562(12) . ? Mo8 O30 1.944(12) . ? Mo8 O40 2.171(12) . ? Mo8 O54 1.944(16) 2_766 ? Mo8 O33 2.388(14) 2_766 ? Mo8 O19 1.832(16) . ? Mo8 O52 2.055(16) 2_766 ? Mo8 O21 1.626(17) . ? Mo10 O40 1.802(9) . ? Mo10 O42 1.649(8) . ? Mo10 O46 2.011(9) . ? Mo10 O27 1.997(10) . ? Mo10 O37 1.810(11) . ? Mo10 O45 2.376(13) 2_766 ? Mo10 O25 2.366(12) 2_766 ? Mo12 O14 1.651(8) . ? Mo12 O20 1.857(9) . ? Mo12 O36 1.967(10) . ? Mo12 O31 1.837(9) . ? Mo12 O2 1.956(10) . ? Mo12 O43 2.332(12) 2_577 ? Mo12 O3 2.411(12) . ? Mo13 O8 1.651(8) . ? Mo13 O12 2.012(10) . ? Mo13 O46 1.796(10) . ? Mo13 O33 2.328(12) . ? Mo13 O53 1.713(14) . ? Mo13 O19 2.146(15) 2_766 ? Mo13 O45 2.482(13) 2_766 ? Mo13 O39 1.959(15) . ? Mo13 O21 1.951(14) 2_766 ? Mo7 O5 1.651(8) . ? Mo7 O16 1.847(9) . ? Mo7 O20 1.951(9) 2_577 ? Mo7 O9 1.854(11) . ? Mo7 O57 2.047(17) . ? Mo7 O47 2.316(12) . ? Mo7 O3 2.460(12) 2_577 ? Mo7 O23 1.887(14) . ? Mo2 O4 1.667(7) . ? Mo2 O54 1.704(13) . ? Mo2 O13 1.788(11) . ? Mo2 O59 1.995(10) . ? Mo2 O33 2.348(11) . ? Mo2 O53 1.941(14) . ? Mo2 O11 2.493(13) 2_766 ? Mo2 O39 2.159(16) . ? Mo2 O52 1.967(14) . ? Mo9 O18 1.651(8) . ? Mo9 O26 1.821(9) . ? Mo9 O28 1.979(9) 2_577 ? Mo9 O31 1.971(10) . ? Mo9 O35 1.835(10) . ? Mo9 O43 2.340(12) 2_577 ? Mo9 O51 2.408(12) 2_577 ? Mo5 O34 1.634(8) . ? Mo5 O2 1.823(11) . ? Mo5 O35 1.974(10) . ? Mo5 O9 1.967(11) . ? Mo5 O43 2.466(13) 2_577 ? Mo5 O47 2.406(12) . ? Mo5 O49 1.791(12) . ? Mo11 O10 1.661(8) . ? Mo11 O28 1.808(10) . ? Mo11 O44 1.932(10) . ? Mo11 O57 2.013(16) . ? Mo11 O47 2.348(12) . ? Mo11 O49 1.999(11) . ? Mo11 O51 2.431(12) . ? Mo11 O23 1.731(15) . ? Cu1 N4 1.960(9) . ? Cu1 O2W 1.937(9) . ? Cu1 N8 1.970(10) . ? Cu1 O3W 1.950(11) . ? Cu1 O1W 2.263(11) . ? Si1 O43 1.659(12) . ? Si1 O43 1.659(12) 2_577 ? Si1 O47 1.685(12) . ? Si1 O47 1.685(12) 2_577 ? Si1 O3 1.584(12) . ? Si1 O3 1.584(12) 2_577 ? Si1 O51 1.587(11) . ? Si1 O51 1.587(11) 2_577 ? Si2 O33 1.714(11) 2_766 ? Si2 O33 1.714(11) . ? Si2 O11 1.588(13) . ? Si2 O11 1.588(13) 2_766 ? Si2 O45 1.588(13) . ? Si2 O45 1.588(13) 2_766 ? Si2 O25 1.606(12) 2_766 ? Si2 O25 1.606(12) . ? O29 Mo3 1.746(10) . ? N1 N8 1.369(13) . ? N1 C1 1.299(14) . ? N4 N7 1.367(12) . ? N4 C12 1.315(14) . ? O6 C26 1.436(16) . ? O6 C19 1.447(15) . ? O2W H2WA 0.8506 . ? O2W H2WB 0.8504 . ? N8 C2 1.278(16) . ? N2 C1 1.358(14) . ? N2 C18 1.478(15) . ? N2 C2 1.341(16) . ? N7 C20 1.313(14) . ? O30 Mo3 1.690(13) . ? O40 Mo3 1.869(13) . ? N3 C12 1.334(14) . ? N3 C20 1.354(13) . ? N3 C24 1.496(14) . ? C1 C4 1.468(15) . ? O54 Mo3 2.004(16) 2_766 ? O54 O52 0.867(16) . ? N29 H29A 0.8900 . ? N29 H29B 0.8900 . ? N29 C13 1.322(19) . ? N29 C17 1.340(18) . ? C4 C6 1.400(15) . ? C4 C8 1.397(15) . ? O33 Mo3 2.357(14) 2_766 ? C6 H6 0.9300 . ? C6 C15 1.354(17) . ? C8 H8 0.9300 . ? C8 C9 1.341(17) . ? C10 C14 1.406(17) . ? C10 C16 1.395(16) . ? C10 C20 1.469(15) . ? O56 O55 0.734(16) . ? C12 H12 0.9300 . ? C14 H14 0.9300 . ? C14 C17 1.376(16) . ? C16 H16 0.9300 . ? C16 C13 1.362(18) . ? O53 O39 0.855(16) . ? N5 C15 1.319(18) . ? N5 C9 1.339(17) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C5 1.483(18) . ? O3W H3WA 0.8505 . ? O3W H3WB 0.8505 . ? O19 Mo3 2.152(16) . ? O19 O21 0.899(16) . ? C22 H22 0.9800 . ? C22 C24 1.510(16) . ? C22 C7 1.520(15) . ? C22 C21 1.513(17) . ? O11 O45 1.756(19) 2_766 ? O11 O25 1.800(17) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? O45 O25 1.760(16) . ? O57 O23 0.810(17) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 C7 1.508(18) . ? C13 H13 0.9300 . ? O3 O51 1.754(17) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C15 H15 0.9300 . ? O25 Mo3 2.333(13) 2_766 ? C2 H2 0.9300 . ? C17 H17 0.9300 . ? C9 H9 0.9300 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C21 1.522(18) . ? C5 H5 0.9800 . ? C5 C23 1.54(2) . ? C5 C3 1.36(2) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C11 H11A 1.14(2) . ? C11 H11B 1.11(2) . ? C11 C3 1.61(2) . ? C11 O7 1.54(3) . ? C11 O38 1.59(3) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 C25 1.54(3) . ? C23 C27 1.53(5) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? O7 O38 0.89(3) . ? O7 C27 0.93(4) . ? Mo3 O52 2.248(16) 2_766 ? Mo3 O21 1.809(16) . ? O1W H1WA 1.0612 . ? O1W H1WB 0.9523 . ? O17 H17A 0.8492 . ? O17 H17B 0.8511 . ? O38 C25 1.26(3) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? O1 H1A 0.8501 . ? O1 H1B 0.8498 . ? 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 O30 Mo3 O29 156.5(8) . . . . ? Mo1 O30 Mo3 O40 55.5(10) . . . . ? Mo1 O30 Mo3 O54 -12(2) . . . 2_766 ? Mo1 O30 Mo3 O33 -44.4(10) . . . 2_766 ? Mo1 O30 Mo3 O19 -117.3(9) . . . . ? Mo1 O30 Mo3 O25 -7.8(8) . . . 2_766 ? Mo1 O30 Mo3 O21 -95.7(10) . . . . ? Mo1 O56 O55 Mo4 -159.1(16) 2_766 . . . ? Mo1 O11 O25 Mo10 71.6(11) 2_766 . . 2_766 ? Mo1 O11 O25 Si2 174.2(6) 2_766 . . . ? Mo1 O11 O25 O45 133.3(7) 2_766 . . . ? Mo1 O11 O25 Mo3 -78.3(7) 2_766 . . 2_766 ? Mo4 O56 O55 Mo1 159.1(16) . . . 2_766 ? Mo4 O11 O25 Mo1 77.0(9) . . . 2_766 ? Mo4 O11 O25 Mo10 148.5(8) . . . 2_766 ? Mo4 O11 O25 Si2 -108.8(10) . . . . ? Mo4 O11 O25 O45 -149.7(9) . . . . ? Mo4 O11 O25 Mo3 -1.3(14) . . . 2_766 ? Mo4 O45 O25 Mo1 -149.4(9) 2_766 . . 2_766 ? Mo4 O45 O25 Mo10 -70.1(12) 2_766 . . 2_766 ? Mo4 O45 O25 Si2 104.3(13) 2_766 . . . ? Mo4 O45 O25 O11 144.6(12) 2_766 . . . ? Mo4 O45 O25 Mo3 1(2) 2_766 . . 2_766 ? Mo6 O3 O51 Mo9 77.5(8) . . . 2_577 ? Mo6 O3 O51 Mo11 -74.6(8) . . . . ? Mo6 O3 O51 Si1 -176.7(6) . . . . ? Mo8 O29 Mo3 O30 123(3) . . . . ? Mo8 O29 Mo3 O40 -139(3) . . . . ? Mo8 O29 Mo3 O54 -63(3) . . . 2_766 ? Mo8 O29 Mo3 O33 -21(2) . . . 2_766 ? Mo8 O29 Mo3 O19 22(3) . . . . ? Mo8 O29 Mo3 O25 -173(5) . . . 2_766 ? Mo8 O29 Mo3 O52 -55(3) . . . 2_766 ? Mo8 O29 Mo3 O21 28(3) . . . . ? Mo8 O30 Mo3 O29 -59(3) . . . . ? Mo8 O30 Mo3 O40 -160(4) . . . . ? Mo8 O30 Mo3 O54 132(5) . . . 2_766 ? Mo8 O30 Mo3 O33 101(4) . . . 2_766 ? Mo8 O30 Mo3 O19 28(3) . . . . ? Mo8 O30 Mo3 O25 137(4) . . . 2_766 ? Mo8 O30 Mo3 O21 49(3) . . . . ? Mo8 O40 Mo3 O29 51(4) . . . . ? Mo8 O40 Mo3 O30 156(4) . . . . ? Mo8 O40 Mo3 O54 -50(4) . . . 2_766 ? Mo8 O40 Mo3 O33 -97(4) . . . 2_766 ? Mo8 O40 Mo3 O19 -45(3) . . . . ? Mo8 O40 Mo3 O25 -139(4) . . . 2_766 ? Mo8 O40 Mo3 O52 -30(4) . . . 2_766 ? Mo8 O40 Mo3 O21 -101(5) . . . . ? Mo8 O54 O52 Mo2 -146.3(8) 2_766 . . . ? Mo8 O54 O52 Mo3 5.8(6) 2_766 . . 2_766 ? Mo8 O19 O21 Mo13 148.6(9) . . . 2_766 ? Mo8 O19 O21 Mo3 -2.6(7) . . . . ? Mo10 O40 Mo3 O29 -162.2(8) . . . . ? Mo10 O40 Mo3 O30 -57.6(10) . . . . ? Mo10 O40 Mo3 O54 96.3(10) . . . 2_766 ? Mo10 O40 Mo3 O33 49.1(10) . . . 2_766 ? Mo10 O40 Mo3 O19 101(2) . . . . ? Mo10 O40 Mo3 O25 7.8(8) . . . 2_766 ? Mo10 O40 Mo3 O52 116.6(9) . . . 2_766 ? Mo10 O40 Mo3 O21 44.9(19) . . . . ? Mo10 O45 O25 Mo1 -79.3(9) 2_766 . . 2_766 ? Mo10 O45 O25 Si2 174.4(6) 2_766 . . . ? Mo10 O45 O25 O11 -145.3(7) 2_766 . . . ? Mo10 O45 O25 Mo3 71.6(9) 2_766 . . 2_766 ? Mo12 O3 O51 Mo6 73.1(9) . . . . ? Mo12 O3 O51 Mo9 150.7(7) . . . 2_577 ? Mo12 O3 O51 Mo11 -1.4(16) . . . . ? Mo12 O3 O51 Si1 -103.6(10) . . . . ? Mo13 O53 O39 Mo2 151.2(10) . . . . ? Mo13 O19 O21 Mo8 -148.6(9) 2_766 . . . ? Mo13 O19 O21 Mo3 -151.2(11) 2_766 . . . ? Mo13 O45 O25 Mo1 1.5(14) 2_766 . . 2_766 ? Mo13 O45 O25 Mo10 80.8(7) 2_766 . . 2_766 ? Mo13 O45 O25 Si2 -104.8(8) 2_766 . . . ? Mo13 O45 O25 O11 -64.5(9) 2_766 . . . ? Mo13 O45 O25 Mo3 152.4(7) 2_766 . . 2_766 ? Mo7 O57 O23 Mo11 -153.2(12) . . . . ? Mo7 O3 O51 Mo6 -79.3(7) 2_577 . . . ? Mo7 O3 O51 Mo9 -1.7(14) 2_577 . . 2_577 ? Mo7 O3 O51 Mo11 -153.8(6) 2_577 . . . ? Mo7 O3 O51 Si1 104.0(8) 2_577 . . . ? Mo2 O54 O52 Mo8 146.3(8) . . . 2_766 ? Mo2 O54 O52 Mo3 152.0(10) . . . 2_766 ? Mo2 O53 O39 Mo13 -151.2(10) . . . . ? Mo2 O11 O25 Mo1 -74.2(8) 2_766 . . 2_766 ? Mo2 O11 O25 Mo10 -2.6(17) 2_766 . . 2_766 ? Mo2 O11 O25 Si2 100.0(9) 2_766 . . . ? Mo2 O11 O25 O45 59.2(11) 2_766 . . . ? Mo2 O11 O25 Mo3 -152.4(6) 2_766 . . 2_766 ? Mo11 O57 O23 Mo7 153.2(12) . . . . ? Cu1 N4 N7 C20 176.4(7) . . . . ? Cu1 N4 C12 N3 -176.0(8) . . . . ? Cu1 N8 C2 N2 176.8(7) . . . . ? Si1 O3 O51 Mo6 176.7(6) . . . . ? Si1 O3 O51 Mo9 -105.8(9) . . . 2_577 ? Si1 O3 O51 Mo11 102.1(8) . . . . ? Si2 O11 O25 Mo1 -174.2(6) . . . 2_766 ? Si2 O11 O25 Mo10 -102.6(11) . . . 2_766 ? Si2 O11 O25 O45 -40.8(6) . . . . ? Si2 O11 O25 Mo3 107.6(8) . . . 2_766 ? Si2 O45 O25 Mo1 106.4(10) . . . 2_766 ? Si2 O45 O25 Mo10 -174.4(6) . . . 2_766 ? Si2 O45 O25 O11 40.4(6) . . . . ? Si2 O45 O25 Mo3 -102.8(10) . . . 2_766 ? O29 Mo8 O19 Mo13 -167.8(7) . . . 2_766 ? O29 Mo8 O19 Mo3 141(5) . . . . ? O29 Mo8 O19 O21 159.1(14) . . . . ? O29 Mo8 O21 Mo13 -112.9(18) . . . 2_766 ? O29 Mo8 O21 O19 -26.2(18) . . . . ? O29 Mo8 O21 Mo3 141(4) . . . . ? O29 Mo3 O21 Mo8 -28(3) . . . . ? O29 Mo3 O21 Mo13 -121.9(18) . . . 2_766 ? O29 Mo3 O21 O19 -15.0(16) . . . . ? O4 Mo2 O54 Mo8 108.7(16) . . . 2_766 ? O4 Mo2 O54 Mo3 129.3(18) . . . 2_766 ? O4 Mo2 O54 O52 21.9(16) . . . . ? O4 Mo2 O13 Mo4 -151.7(9) . . . 2_766 ? O5 Mo7 O16 Mo6 154.7(8) . . . 2_577 ? O5 Mo7 O9 Mo5 -153.1(9) . . . . ? O5 Mo7 O23 Mo11 127(2) . . . . ? O5 Mo7 O23 O57 20(2) . . . . ? O8 Mo13 O46 Mo10 -152.5(9) . . . . ? O8 Mo13 O53 Mo2 120.7(19) . . . . ? O8 Mo13 O53 O39 19.1(17) . . . . ? O10 Mo11 O28 Mo9 153.6(9) . . . 2_577 ? O10 Mo11 O23 Mo7 -124(2) . . . . ? O10 Mo11 O23 O57 -19(2) . . . . ? O12 Mo4 O56 Mo1 -125(2) . . . 2_766 ? O12 Mo4 O56 O55 109(2) . . . . ? O12 Mo13 O46 Mo10 -57.1(9) . . . . ? O12 Mo13 O53 Mo2 -48(3) . . . . ? O12 Mo13 O53 O39 -149.4(13) . . . . ? O14 Mo12 O20 Mo7 -154.5(9) . . . 2_577 ? O14 Mo12 O31 Mo9 153.8(8) . . . . ? O16 Mo6 O36 Mo12 -55.7(8) 2_577 . . . ? O16 Mo6 O44 Mo11 -10.6(18) 2_577 . . . ? O16 Mo7 O9 Mo5 105.0(10) . . . . ? O16 Mo7 O23 Mo11 -71(3) . . . . ? O16 Mo7 O23 O57 -177.7(14) . . . . ? N1 N8 C2 N2 0.4(13) . . . . ? N1 C1 C4 C6 138.2(11) . . . . ? N1 C1 C4 C8 -37.1(15) . . . . ? O18 Mo9 O26 Mo6 -155.8(8) . . . 2_577 ? O18 Mo9 O35 Mo5 154.3(9) . . . . ? O20 Mo12 O31 Mo9 -103.9(9) . . . . ? O20 Mo7 O16 Mo6 56.3(8) 2_577 . . 2_577 ? O20 Mo7 O9 Mo5 14(2) 2_577 . . . ? O20 Mo7 O23 Mo11 -138(2) 2_577 . . . ? O20 Mo7 O23 O57 115.3(19) 2_577 . . . ? O22 Mo1 O27 Mo10 155.1(8) . . . . ? O22 Mo1 O59 Mo2 -152.4(10) . . . . ? N4 N7 C20 N3 0.4(12) . . . . ? N4 N7 C20 C10 -178.0(10) . . . . ? O6 C26 C7 C22 -55.1(15) . . . . ? O6 C19 C21 C22 60.4(15) . . . . ? N8 N1 C1 N2 -0.9(12) . . . . ? N8 N1 C1 C4 -176.5(9) . . . . ? N2 C1 C4 C6 -36.7(16) . . . . ? N2 C1 C4 C8 148.1(11) . . . . ? N2 C18 C5 C23 -179.5(13) . . . . ? N2 C18 C5 C3 -53(2) . . . . ? O26 Mo6 O36 Mo12 9.9(17) 2_577 . . . ? O26 Mo6 O44 Mo11 53.6(9) 2_577 . . . ? O26 Mo9 O35 Mo5 -102.6(10) . . . . ? N7 N4 C12 N3 0.4(13) . . . . ? O28 Mo9 O26 Mo6 -57.1(9) 2_577 . . 2_577 ? O28 Mo9 O35 Mo5 -6.6(19) 2_577 . . . ? O28 Mo11 O23 Mo7 135(2) . . . . ? O28 Mo11 O23 O57 -120.2(19) . . . . ? O30 Mo1 O27 Mo10 57.2(8) . . . . ? O30 Mo1 O59 Mo2 -2(2) . . . . ? O30 Mo8 O29 Mo3 -46(3) . . . . ? O30 Mo8 O19 Mo13 88.9(8) . . . 2_766 ? O30 Mo8 O19 Mo3 38(4) . . . . ? O30 Mo8 O19 O21 55.8(14) . . . . ? O30 Mo8 O21 Mo13 146.3(18) . . . 2_766 ? O30 Mo8 O21 O19 -127.0(13) . . . . ? O30 Mo8 O21 Mo3 40(3) . . . . ? O30 Mo3 O21 Mo8 -132(3) . . . . ? O30 Mo3 O21 Mo13 134.1(18) . . . 2_766 ? O30 Mo3 O21 O19 -119.0(14) . . . . ? O32 Mo6 O36 Mo12 -155.7(8) . . . . ? O32 Mo6 O44 Mo11 153.1(9) . . . . ? O34 Mo5 O2 Mo12 154.0(10) . . . . ? O34 Mo5 O49 Mo11 -154.0(10) . . . . ? O36 Mo6 O44 Mo11 -104.8(9) . . . . ? O36 Mo12 O20 Mo7 -57.2(9) . . . 2_577 ? O36 Mo12 O31 Mo9 -10.6(18) . . . . ? O40 Mo8 O29 Mo3 34(3) . . . . ? O40 Mo8 O19 Mo13 -18(3) . . . 2_766 ? O40 Mo8 O19 Mo3 -70(4) . . . . ? O40 Mo8 O19 O21 -51(3) . . . . ? O40 Mo8 O21 Mo13 74(2) . . . 2_766 ? O40 Mo8 O21 O19 160.4(12) . . . . ? O40 Mo8 O21 Mo3 -32(2) . . . . ? O40 Mo10 O37 Mo4 102.9(9) . . . . ? O40 Mo3 O21 Mo8 124(4) . . . . ? O40 Mo3 O21 Mo13 30(3) . . . 2_766 ? O40 Mo3 O21 O19 136.9(15) . . . . ? O42 Mo10 O40 Mo8 157.2(9) . . . . ? O42 Mo10 O40 Mo3 150.9(9) . . . . ? O42 Mo10 O37 Mo4 -152.8(8) . . . . ? O44 Mo6 O36 Mo12 102.0(8) . . . . ? O44 Mo11 O28 Mo9 53.4(10) . . . 2_577 ? O44 Mo11 O23 Mo7 48(3) . . . . ? O44 Mo11 O23 O57 152.5(15) . . . . ? O46 Mo10 O40 Mo8 4.6(18) . . . . ? O46 Mo10 O40 Mo3 -1.7(18) . . . . ? O46 Mo10 O37 Mo4 -55.0(9) . . . . ? O46 Mo13 O53 Mo2 -136(2) . . . . ? O46 Mo13 O53 O39 122.7(15) . . . . ? C1 N1 N8 Cu1 -176.6(7) . . . . ? C1 N1 N8 C2 0.3(12) . . . . ? C1 N2 C18 C5 -75.7(15) . . . . ? C1 N2 C2 N8 -0.9(13) . . . . ? C1 C4 C6 C15 -175.8(11) . . . . ? C1 C4 C8 C9 175.9(12) . . . . ? O50 Mo4 O12 Mo13 -155.5(9) . . . . ? O50 Mo4 O56 Mo1 130(2) . . . 2_766 ? O50 Mo4 O56 O55 4(3) . . . . ? O54 Mo8 O29 Mo3 103(3) 2_766 . . . ? O54 Mo8 O19 Mo13 -51.7(9) 2_766 . . 2_766 ? O54 Mo8 O19 Mo3 -103(4) 2_766 . . . ? O54 Mo8 O19 O21 -84.7(14) 2_766 . . . ? O54 Mo8 O21 Mo13 11.4(19) 2_766 . . 2_766 ? O54 Mo8 O21 O19 98.1(14) 2_766 . . . ? O54 Mo8 O21 Mo3 -94(3) 2_766 . . . ? O54 Mo2 O13 Mo4 91.4(11) . . . 2_766 ? O54 Mo3 O21 Mo8 75(3) 2_766 . . . ? O54 Mo3 O21 Mo13 -18.9(19) 2_766 . . 2_766 ? O54 Mo3 O21 O19 88.0(15) 2_766 . . . ? O13 Mo4 O12 Mo13 -3.6(18) 2_766 . . . ? O13 Mo4 O56 Mo1 31(2) 2_766 . . 2_766 ? O13 Mo4 O56 O55 -94(2) 2_766 . . . ? O13 Mo2 O54 Mo8 -147.3(17) . . . 2_766 ? O13 Mo2 O54 Mo3 -126.7(19) . . . 2_766 ? O13 Mo2 O54 O52 125.9(14) . . . . ? O27 Mo1 O59 Mo2 103.3(10) . . . . ? O27 Mo10 O40 Mo8 58.8(10) . . . . ? O27 Mo10 O40 Mo3 52.5(9) . . . . ? O27 Mo10 O37 Mo4 -0.8(17) . . . . ? O59 Mo1 O27 Mo10 -101.3(8) . . . . ? O59 Mo2 O54 Mo8 -61(2) . . . 2_766 ? O59 Mo2 O54 Mo3 -40(3) . . . 2_766 ? O59 Mo2 O54 O52 -147.8(13) . . . . ? O59 Mo2 O13 Mo4 -54.2(10) . . . 2_766 ? O31 Mo12 O20 Mo7 101.9(9) . . . 2_577 ? O31 Mo9 O26 Mo6 1.7(17) . . . 2_577 ? O31 Mo9 O35 Mo5 55.4(10) . . . . ? C4 C6 C15 N5 0.6(19) . . . . ? C4 C8 C9 N5 0(2) . . . . ? O2 Mo12 O20 Mo7 7.4(18) . . . 2_577 ? O2 Mo12 O31 Mo9 54.2(9) . . . . ? O2 Mo5 O49 Mo11 102.8(11) . . . . ? O33 Mo8 O29 Mo3 133(5) 2_766 . . . ? O33 Mo8 O19 Mo13 -4.0(7) 2_766 . . 2_766 ? O33 Mo8 O19 Mo3 -55(4) 2_766 . . . ? O33 Mo8 O19 O21 -37.0(13) 2_766 . . . ? O33 Mo8 O21 Mo13 46.5(15) 2_766 . . 2_766 ? O33 Mo8 O21 O19 133.2(16) 2_766 . . . ? O33 Mo8 O21 Mo3 -59(3) 2_766 . . . ? O33 Mo13 O46 Mo10 36.4(10) . . . . ? O33 Mo13 O53 Mo2 -32.5(17) . . . . ? O33 Mo13 O53 O39 -134.1(17) . . . . ? O33 Mo2 O54 Mo8 -43.6(14) . . . 2_766 ? O33 Mo2 O54 Mo3 -23.0(16) . . . 2_766 ? O33 Mo2 O54 O52 -130.4(16) . . . . ? O33 Mo2 O13 Mo4 37.5(11) . . . 2_766 ? O33 Si2 O11 Mo1 108.8(9) 2_766 . . 2_766 ? O33 Si2 O11 Mo1 -71.2(9) . . . 2_766 ? O33 Si2 O11 Mo4 56.3(9) . . . . ? O33 Si2 O11 Mo4 -123.7(9) 2_766 . . . ? O33 Si2 O11 Mo2 -6.3(6) 2_766 . . 2_766 ? O33 Si2 O11 Mo2 173.7(6) . . . 2_766 ? O33 Si2 O11 O45 -116.3(7) 2_766 . . 2_766 ? O33 Si2 O11 O45 63.7(7) . . . 2_766 ? O33 Si2 O11 O25 -64.8(7) . . . . ? O33 Si2 O11 O25 115.2(7) 2_766 . . . ? O33 Si2 O45 Mo4 109.2(8) 2_766 . . 2_766 ? O33 Si2 O45 Mo4 -70.8(8) . . . 2_766 ? O33 Si2 O45 Mo10 57.7(9) . . . 2_766 ? O33 Si2 O45 Mo10 -122.3(9) 2_766 . . 2_766 ? O33 Si2 O45 Mo13 -5.7(6) 2_766 . . 2_766 ? O33 Si2 O45 Mo13 174.3(6) . . . 2_766 ? O33 Si2 O45 O11 -63.6(7) . . . 2_766 ? O33 Si2 O45 O11 116.4(7) 2_766 . . 2_766 ? O33 Si2 O45 O25 64.0(7) . . . . ? O33 Si2 O45 O25 -116.0(7) 2_766 . . . ? O33 Si2 O25 Mo1 -58.1(8) 2_766 . . 2_766 ? O33 Si2 O25 Mo1 122.0(8) . . . 2_766 ? O33 Si2 O25 Mo10 70.2(8) 2_766 . . 2_766 ? O33 Si2 O25 Mo10 -109.8(8) . . . 2_766 ? O33 Si2 O25 O11 115.5(7) . . . . ? O33 Si2 O25 O11 -64.5(7) 2_766 . . . ? O33 Si2 O25 O45 -116.1(7) . . . . ? O33 Si2 O25 O45 63.9(7) 2_766 . . . ? O33 Si2 O25 Mo3 -173.7(6) 2_766 . . 2_766 ? O33 Si2 O25 Mo3 6.3(6) . . . 2_766 ? O33 Mo3 O21 Mo8 119(3) 2_766 . . . ? O33 Mo3 O21 Mo13 24.9(15) 2_766 . . 2_766 ? O33 Mo3 O21 O19 131.8(16) 2_766 . . . ? O35 Mo9 O26 Mo6 100.8(9) . . . 2_577 ? O35 Mo5 O2 Mo12 56.2(10) . . . . ? O35 Mo5 O49 Mo11 10(2) . . . . ? C6 C4 C8 C9 0.4(17) . . . . ? C8 C4 C6 C15 -0.6(16) . . . . ? O9 Mo7 O16 Mo6 -103.8(9) . . . 2_577 ? O9 Mo7 O23 Mo11 26(2) . . . . ? O9 Mo7 O23 O57 -81.3(19) . . . . ? O9 Mo5 O2 Mo12 -2(2) . . . . ? O9 Mo5 O49 Mo11 -54.9(11) . . . . ? C10 C14 C17 N29 -2(2) . . . . ? C10 C16 C13 N29 -2(2) . . . . ? O37 Mo4 O12 Mo13 -56.8(9) . . . . ? O37 Mo4 O56 Mo1 -32(3) . . . 2_766 ? O37 Mo4 O56 O55 -157.3(19) . . . . ? O37 Mo10 O40 Mo8 -98.9(10) . . . . ? O37 Mo10 O40 Mo3 -105.2(9) . . . . ? O56 Mo1 O27 Mo10 -3.0(16) 2_766 . . . ? O56 Mo1 O59 Mo2 -44.5(11) 2_766 . . . ? O56 Mo4 O12 Mo13 89.2(10) . . . . ? C12 N4 N7 C20 -0.5(12) . . . . ? C12 N3 C20 N7 -0.1(13) . . . . ? C12 N3 C20 C10 178.1(11) . . . . ? C12 N3 C24 C22 -18.8(17) . . . . ? C14 C10 C16 C13 -1.9(18) . . . . ? C14 C10 C20 N7 -161.0(11) . . . . ? C14 C10 C20 N3 20.9(18) . . . . ? C16 C10 C14 C17 3.8(17) . . . . ? C16 C10 C20 N7 22.4(16) . . . . ? C16 C10 C20 N3 -155.6(11) . . . . ? O53 Mo13 O46 Mo10 89.6(10) . . . . ? O53 Mo2 O54 Mo8 -3.2(17) . . . 2_766 ? O53 Mo2 O54 Mo3 17.4(19) . . . 2_766 ? O53 Mo2 O54 O52 -90.0(15) . . . . ? O53 Mo2 O13 Mo4 1.5(17) . . . 2_766 ? C18 N2 C1 N1 171.9(10) . . . . ? C18 N2 C1 C4 -12.7(18) . . . . ? C18 N2 C2 N8 -172.6(10) . . . . ? C18 C5 C23 C25 -157.6(17) . . . . ? C18 C5 C23 C27 160(2) . . . . ? C18 C5 C3 C11 170.9(14) . . . . ? O19 Mo8 O29 Mo3 -154(3) . . . . ? O19 Mo8 O21 Mo13 -87(2) . . . 2_766 ? O19 Mo8 O21 Mo3 167(3) . . . . ? O19 Mo13 O46 Mo10 -13(3) 2_766 . . . ? O19 Mo13 O53 Mo2 33(2) 2_766 . . . ? O19 Mo13 O53 O39 -68.4(15) 2_766 . . . ? O19 Mo3 O21 Mo8 -13(3) . . . . ? O19 Mo3 O21 Mo13 -107(3) . . . 2_766 ? C20 N3 C12 N4 -0.2(13) . . . . ? C20 N3 C24 C22 155.1(11) . . . . ? C20 C10 C14 C17 -172.8(11) . . . . ? C20 C10 C16 C13 174.9(12) . . . . ? O43 Mo12 O20 Mo7 37.9(9) 2_577 . . 2_577 ? O43 Mo12 O31 Mo9 -7.6(7) 2_577 . . . ? O43 Mo9 O26 Mo6 34.2(9) 2_577 . . 2_577 ? O43 Mo9 O35 Mo5 -4.3(8) 2_577 . . . ? O43 Mo5 O2 Mo12 -3.2(8) 2_577 . . . ? O43 Mo5 O49 Mo11 39.7(11) 2_577 . . . ? O43 Si1 O47 Mo7 -115.3(7) 2_577 . . . ? O43 Si1 O47 Mo7 64.7(7) . . . . ? O43 Si1 O47 Mo5 4.8(6) 2_577 . . . ? O43 Si1 O47 Mo5 -175.2(6) . . . . ? O43 Si1 O47 Mo11 121.7(7) 2_577 . . . ? O43 Si1 O47 Mo11 -58.3(7) . . . . ? O43 Si1 O3 Mo6 -121.6(9) 2_577 . . . ? O43 Si1 O3 Mo6 58.4(9) . . . . ? O43 Si1 O3 Mo12 3.3(7) 2_577 . . . ? O43 Si1 O3 Mo12 -176.7(7) . . . . ? O43 Si1 O3 Mo7 118.9(8) 2_577 . . 2_577 ? O43 Si1 O3 Mo7 -61.1(8) . . . 2_577 ? O43 Si1 O3 O51 54.7(8) . . . . ? O43 Si1 O3 O51 -125.3(7) 2_577 . . . ? O43 Si1 O51 Mo6 -129.3(9) . . . . ? O43 Si1 O51 Mo6 50.7(9) 2_577 . . . ? O43 Si1 O51 Mo9 -4.9(6) . . . 2_577 ? O43 Si1 O51 Mo9 175.1(6) 2_577 . . 2_577 ? O43 Si1 O51 Mo11 111.2(8) . . . . ? O43 Si1 O51 Mo11 -68.8(8) 2_577 . . . ? O43 Si1 O51 O3 -125.6(7) . . . . ? O43 Si1 O51 O3 54.4(7) 2_577 . . . ? O11 Mo1 O27 Mo10 -33.4(9) 2_766 . . . ? O11 Mo1 O59 Mo2 5.1(9) 2_766 . . . ? O11 Mo4 O12 Mo13 35.5(9) . . . . ? O11 Mo4 O56 Mo1 -29(2) . . . 2_766 ? O11 Mo4 O56 O55 -154(3) . . . . ? O11 Mo2 O54 Mo8 -83.2(17) 2_766 . . 2_766 ? O11 Mo2 O54 Mo3 -62.6(19) 2_766 . . 2_766 ? O11 Mo2 O54 O52 -169.9(15) 2_766 . . . ? O11 Mo2 O13 Mo4 5.6(8) 2_766 . . 2_766 ? O11 Si2 O33 Mo8 -127.2(9) 2_766 . . 2_766 ? O11 Si2 O33 Mo8 52.8(9) . . . 2_766 ? O11 Si2 O33 Mo13 114.4(7) 2_766 . . . ? O11 Si2 O33 Mo13 -65.6(7) . . . . ? O11 Si2 O33 Mo2 173.1(7) . . . . ? O11 Si2 O33 Mo2 -6.9(7) 2_766 . . . ? O11 Si2 O33 Mo3 -124.7(8) 2_766 . . 2_766 ? O11 Si2 O33 Mo3 55.3(8) . . . 2_766 ? O11 Si2 O45 Mo4 172.8(7) . . . 2_766 ? O11 Si2 O45 Mo4 -7.2(7) 2_766 . . 2_766 ? O11 Si2 O45 Mo10 -58.7(9) . . . 2_766 ? O11 Si2 O45 Mo10 121.3(9) 2_766 . . 2_766 ? O11 Si2 O45 Mo13 -122.2(9) 2_766 . . 2_766 ? O11 Si2 O45 Mo13 57.8(9) . . . 2_766 ? O11 Si2 O45 O11 180.000(4) . . . 2_766 ? O11 Si2 O45 O25 -52.4(8) . . . . ? O11 Si2 O45 O25 127.6(8) 2_766 . . . ? O11 Si2 O25 Mo1 -173.5(7) 2_766 . . 2_766 ? O11 Si2 O25 Mo1 6.5(7) . . . 2_766 ? O11 Si2 O25 Mo10 -45.3(9) 2_766 . . 2_766 ? O11 Si2 O25 Mo10 134.7(9) . . . 2_766 ? O11 Si2 O25 O11 179.999(4) 2_766 . . . ? O11 Si2 O25 O45 -51.6(8) 2_766 . . . ? O11 Si2 O25 O45 128.4(8) . . . . ? O11 Si2 O25 Mo3 -109.2(9) . . . 2_766 ? O11 Si2 O25 Mo3 70.8(9) 2_766 . . 2_766 ? O11 O45 O25 Mo1 148.1(9) 2_766 . . 2_766 ? O11 O45 O25 Mo10 -132.7(7) 2_766 . . 2_766 ? O11 O45 O25 Si2 41.7(6) 2_766 . . . ? O11 O45 O25 O11 82.1(9) 2_766 . . . ? O11 O45 O25 Mo3 -61.1(12) 2_766 . . 2_766 ? C24 N3 C12 N4 175.0(11) . . . . ? C24 N3 C20 N7 -175.0(11) . . . . ? C24 N3 C20 C10 3.2(19) . . . . ? C24 C22 C7 C26 177.4(11) . . . . ? C24 C22 C21 C19 -177.6(11) . . . . ? O45 Mo4 O12 Mo13 3.8(8) 2_766 . . . ? O45 Mo4 O56 Mo1 -58(2) 2_766 . . 2_766 ? O45 Mo4 O56 O55 177(2) 2_766 . . . ? O45 Mo10 O40 Mo8 -33.3(10) 2_766 . . . ? O45 Mo10 O40 Mo3 -39.6(10) 2_766 . . . ? O45 Mo10 O37 Mo4 7.8(7) 2_766 . . . ? O45 Mo13 O46 Mo10 4.0(8) 2_766 . . . ? O45 Mo13 O53 Mo2 -71(2) 2_766 . . . ? O45 Mo13 O53 O39 -172.7(15) 2_766 . . . ? O45 Si2 O33 Mo8 112.2(8) 2_766 . . 2_766 ? O45 Si2 O33 Mo8 -67.8(8) . . . 2_766 ? O45 Si2 O33 Mo13 -6.3(6) 2_766 . . . ? O45 Si2 O33 Mo13 173.7(6) . . . . ? O45 Si2 O33 Mo2 52.5(8) . . . . ? O45 Si2 O33 Mo2 -127.5(8) 2_766 . . . ? O45 Si2 O33 Mo3 114.7(7) 2_766 . . 2_766 ? O45 Si2 O33 Mo3 -65.3(7) . . . 2_766 ? O45 Si2 O11 Mo1 45.1(10) . . . 2_766 ? O45 Si2 O11 Mo1 -134.9(10) 2_766 . . 2_766 ? O45 Si2 O11 Mo4 -7.4(7) 2_766 . . . ? O45 Si2 O11 Mo4 172.6(7) . . . . ? O45 Si2 O11 Mo2 110.0(8) 2_766 . . 2_766 ? O45 Si2 O11 Mo2 -70.0(8) . . . 2_766 ? O45 Si2 O11 O45 179.999(3) . . . 2_766 ? O45 Si2 O11 O25 51.5(7) . . . . ? O45 Si2 O11 O25 -128.5(7) 2_766 . . . ? O45 Si2 O25 Mo1 -121.9(9) . . . 2_766 ? O45 Si2 O25 Mo1 58.1(9) 2_766 . . 2_766 ? O45 Si2 O25 Mo10 6.3(7) . . . 2_766 ? O45 Si2 O25 Mo10 -173.6(7) 2_766 . . 2_766 ? O45 Si2 O25 O11 51.6(8) 2_766 . . . ? O45 Si2 O25 O11 -128.4(8) . . . . ? O45 Si2 O25 O45 180.001(5) 2_766 . . . ? O45 Si2 O25 Mo3 122.5(9) . . . 2_766 ? O45 Si2 O25 Mo3 -57.5(9) 2_766 . . 2_766 ? O45 O11 O25 Mo1 144.7(7) 2_766 . . 2_766 ? O45 O11 O25 Mo10 -143.7(10) 2_766 . . 2_766 ? O45 O11 O25 Si2 -41.1(6) 2_766 . . . ? O45 O11 O25 O45 -81.9(9) 2_766 . . . ? O45 O11 O25 Mo3 66.5(9) 2_766 . . 2_766 ? O57 Mo7 O16 Mo6 -13(3) . . . 2_577 ? O57 Mo7 O9 Mo5 -64.1(10) . . . . ? O57 Mo7 O23 Mo11 107(3) . . . . ? O57 Mo11 O28 Mo9 -114.1(10) . . . 2_577 ? O57 Mo11 O23 Mo7 -105(3) . . . . ? C26 O6 C19 C21 -60.6(15) . . . . ? O47 Mo7 O16 Mo6 -37.8(9) . . . 2_577 ? O47 Mo7 O9 Mo5 6.4(8) . . . . ? O47 Mo7 O23 Mo11 -32.6(19) . . . . ? O47 Mo7 O23 O57 -139(2) . . . . ? O47 Mo5 O2 Mo12 -37.1(11) . . . . ? O47 Mo5 O49 Mo11 4.2(9) . . . . ? O47 Mo11 O28 Mo9 -42.2(10) . . . 2_577 ? O47 Mo11 O23 Mo7 31.9(19) . . . . ? O47 Mo11 O23 O57 137(2) . . . . ? O47 Si1 O43 Mo12 120.8(8) 2_577 . . 2_577 ? O47 Si1 O43 Mo12 -59.2(8) . . . 2_577 ? O47 Si1 O43 Mo9 68.8(8) . . . 2_577 ? O47 Si1 O43 Mo9 -111.2(8) 2_577 . . 2_577 ? O47 Si1 O43 Mo5 -175.4(5) . . . 2_577 ? O47 Si1 O43 Mo5 4.6(5) 2_577 . . 2_577 ? O47 Si1 O3 Mo6 -56.8(8) . . . . ? O47 Si1 O3 Mo6 123.2(8) 2_577 . . . ? O47 Si1 O3 Mo12 -111.9(8) 2_577 . . . ? O47 Si1 O3 Mo12 68.1(8) . . . . ? O47 Si1 O3 Mo7 -176.4(6) . . . 2_577 ? O47 Si1 O3 Mo7 3.6(6) 2_577 . . 2_577 ? O47 Si1 O3 O51 -60.5(7) . . . . ? O47 Si1 O3 O51 119.5(7) 2_577 . . . ? O47 Si1 O51 Mo6 -63.8(8) 2_577 . . . ? O47 Si1 O51 Mo6 116.2(8) . . . . ? O47 Si1 O51 Mo9 60.6(8) 2_577 . . 2_577 ? O47 Si1 O51 Mo9 -119.4(8) . . . 2_577 ? O47 Si1 O51 Mo11 176.7(6) 2_577 . . . ? O47 Si1 O51 Mo11 -3.3(6) . . . . ? O47 Si1 O51 O3 -60.2(7) 2_577 . . . ? O47 Si1 O51 O3 119.9(7) . . . . ? C13 N29 C17 C14 -2(2) . . . . ? O3 Mo6 O36 Mo12 6.9(7) . . . . ? O3 Mo6 O44 Mo11 -39.2(9) . . . . ? O3 Mo12 O20 Mo7 3.9(8) . . . 2_577 ? O3 Mo12 O31 Mo9 -37.4(9) . . . . ? O3 Mo7 O16 Mo6 -5.8(7) 2_577 . . 2_577 ? O3 Mo7 O9 Mo5 41.0(10) 2_577 . . . ? O3 Mo7 O23 Mo11 -73(2) 2_577 . . . ? O3 Mo7 O23 O57 -179.7(19) 2_577 . . . ? O3 Si1 O43 Mo12 3.5(7) 2_577 . . 2_577 ? O3 Si1 O43 Mo12 -176.5(7) . . . 2_577 ? O3 Si1 O43 Mo9 131.4(9) 2_577 . . 2_577 ? O3 Si1 O43 Mo9 -48.6(9) . . . 2_577 ? O3 Si1 O43 Mo5 -112.8(8) 2_577 . . 2_577 ? O3 Si1 O43 Mo5 67.2(8) . . . 2_577 ? O3 Si1 O47 Mo7 -176.0(6) . . . . ? O3 Si1 O47 Mo7 4.0(6) 2_577 . . . ? O3 Si1 O47 Mo5 124.0(7) 2_577 . . . ? O3 Si1 O47 Mo5 -56.0(7) . . . . ? O3 Si1 O47 Mo11 60.9(8) . . . . ? O3 Si1 O47 Mo11 -119.1(8) 2_577 . . . ? O3 Si1 O51 Mo6 176.3(6) 2_577 . . . ? O3 Si1 O51 Mo6 -3.7(6) . . . . ? O3 Si1 O51 Mo9 -59.3(9) 2_577 . . 2_577 ? O3 Si1 O51 Mo9 120.7(9) . . . 2_577 ? O3 Si1 O51 Mo11 -123.2(9) . . . . ? O3 Si1 O51 Mo11 56.8(9) 2_577 . . . ? O3 Si1 O51 O3 180.000(6) 2_577 . . . ? O49 Mo5 O2 Mo12 -101.3(11) . . . . ? O49 Mo11 O28 Mo9 -13(2) . . . 2_577 ? O49 Mo11 O23 Mo7 -24(2) . . . . ? O49 Mo11 O23 O57 80.8(19) . . . . ? C7 C22 C24 N3 173.3(10) . . . . ? C7 C22 C21 C19 -56.6(14) . . . . ? C15 N5 C9 C8 0(2) . . . . ? O25 Mo1 O27 Mo10 -6.6(7) 2_766 . . . ? O25 Mo1 O59 Mo2 38.1(10) 2_766 . . . ? O25 Mo10 O40 Mo8 -1.4(8) 2_766 . . . ? O25 Mo10 O40 Mo3 -7.7(8) 2_766 . . . ? O25 Mo10 O37 Mo4 34.3(9) 2_766 . . . ? O25 Si2 O33 Mo8 171.5(7) 2_766 . . 2_766 ? O25 Si2 O33 Mo8 -8.5(7) . . . 2_766 ? O25 Si2 O33 Mo13 -126.9(7) . . . . ? O25 Si2 O33 Mo13 53.1(7) 2_766 . . . ? O25 Si2 O33 Mo2 111.9(7) . . . . ? O25 Si2 O33 Mo2 -68.1(7) 2_766 . . . ? O25 Si2 O33 Mo3 -5.9(6) . . . 2_766 ? O25 Si2 O33 Mo3 174.1(6) 2_766 . . 2_766 ? O25 Si2 O11 Mo1 173.6(7) 2_766 . . 2_766 ? O25 Si2 O11 Mo1 -6.4(7) . . . 2_766 ? O25 Si2 O11 Mo4 -58.9(9) 2_766 . . . ? O25 Si2 O11 Mo4 121.1(9) . . . . ? O25 Si2 O11 Mo2 58.5(9) 2_766 . . 2_766 ? O25 Si2 O11 Mo2 -121.5(9) . . . 2_766 ? O25 Si2 O11 O45 128.5(7) . . . 2_766 ? O25 Si2 O11 O45 -51.5(7) 2_766 . . 2_766 ? O25 Si2 O11 O25 180.001(4) 2_766 . . . ? O25 Si2 O45 Mo4 45.2(9) 2_766 . . 2_766 ? O25 Si2 O45 Mo4 -134.8(9) . . . 2_766 ? O25 Si2 O45 Mo10 173.6(7) 2_766 . . 2_766 ? O25 Si2 O45 Mo10 -6.4(7) . . . 2_766 ? O25 Si2 O45 Mo13 110.2(8) . . . 2_766 ? O25 Si2 O45 Mo13 -69.8(8) 2_766 . . 2_766 ? O25 Si2 O45 O11 52.4(8) 2_766 . . 2_766 ? O25 Si2 O45 O11 -127.6(8) . . . 2_766 ? O25 Si2 O45 O25 180.001(4) 2_766 . . . ? O25 Mo3 O21 Mo8 158(3) 2_766 . . . ? O25 Mo3 O21 Mo13 63.9(19) 2_766 . . 2_766 ? O25 Mo3 O21 O19 170.8(14) 2_766 . . . ? C2 N2 C1 N1 1.1(12) . . . . ? C2 N2 C1 C4 176.5(10) . . . . ? C2 N2 C18 C5 93.5(14) . . . . ? C17 N29 C13 C16 4(2) . . . . ? O51 Mo6 O36 Mo12 36.0(9) . . . . ? O51 Mo6 O44 Mo11 -7.4(8) . . . . ? O51 Mo9 O26 Mo6 5.4(7) 2_577 . . 2_577 ? O51 Mo9 O35 Mo5 -38.8(10) 2_577 . . . ? O51 Mo11 O28 Mo9 -7.0(8) . . . 2_577 ? O51 Mo11 O23 Mo7 69(2) . . . . ? O51 Mo11 O23 O57 173.7(19) . . . . ? O51 Si1 O43 Mo12 57.1(9) 2_577 . . 2_577 ? O51 Si1 O43 Mo12 -122.9(9) . . . 2_577 ? O51 Si1 O43 Mo9 -175.0(7) 2_577 . . 2_577 ? O51 Si1 O43 Mo9 5.0(7) . . . 2_577 ? O51 Si1 O43 Mo5 120.8(7) . . . 2_577 ? O51 Si1 O43 Mo5 -59.2(7) 2_577 . . 2_577 ? O51 Si1 O47 Mo7 126.5(8) . . . . ? O51 Si1 O47 Mo7 -53.5(8) 2_577 . . . ? O51 Si1 O47 Mo5 66.5(7) 2_577 . . . ? O51 Si1 O47 Mo5 -113.5(7) . . . . ? O51 Si1 O47 Mo11 3.4(6) . . . . ? O51 Si1 O47 Mo11 -176.6(6) 2_577 . . . ? O51 Si1 O3 Mo6 3.7(6) . . . . ? O51 Si1 O3 Mo6 -176.3(6) 2_577 . . . ? O51 Si1 O3 Mo12 128.6(9) . . . . ? O51 Si1 O3 Mo12 -51.4(9) 2_577 . . . ? O51 Si1 O3 Mo7 64.2(8) 2_577 . . 2_577 ? O51 Si1 O3 Mo7 -115.8(8) . . . 2_577 ? O51 Si1 O3 O51 180.001(6) 2_577 . . . ? C9 N5 C15 C6 0(2) . . . . ? C19 O6 C26 C7 58.8(15) . . . . ? C5 C23 C25 O38 -61(4) . . . . ? C5 C23 C27 O7 8(7) . . . . ? C21 C22 C24 N3 -65.5(14) . . . . ? C21 C22 C7 C26 53.5(15) . . . . ? C11 O7 O38 C25 108.3(17) . . . . ? C11 O7 C27 C23 1(8) . . . . ? C11 O38 C25 C23 36(4) . . . . ? C23 C5 C3 C11 -62(2) . . . . ? C3 C5 C23 C25 69(2) . . . . ? C3 C5 C23 C27 26(3) . . . . ? C3 C11 O7 O38 -132(2) . . . . ? C3 C11 O7 C27 -35(5) . . . . ? C3 C11 O38 O7 57(3) . . . . ? C3 C11 O38 C25 -21(3) . . . . ? O7 C11 C3 C5 67(2) . . . . ? O7 C11 O38 C25 -79(3) . . . . ? O7 O38 C25 C23 -32(4) . . . . ? Mo3 O54 O52 Mo8 -5.8(6) 2_766 . . 2_766 ? Mo3 O54 O52 Mo2 -152.0(10) 2_766 . . . ? Mo3 O19 O21 Mo8 2.6(7) . . . . ? Mo3 O19 O21 Mo13 151.2(11) . . . 2_766 ? O39 Mo13 O46 Mo10 112.0(10) . . . . ? O39 Mo13 O53 Mo2 102(3) . . . . ? O39 Mo2 O54 Mo8 20.1(17) . . . 2_766 ? O39 Mo2 O54 Mo3 40.7(19) . . . 2_766 ? O39 Mo2 O54 O52 -66.7(15) . . . . ? O39 Mo2 O13 Mo4 -3(3) . . . 2_766 ? O52 Mo8 O29 Mo3 117(3) 2_766 . . . ? O52 Mo8 O19 Mo13 -74.8(8) 2_766 . . 2_766 ? O52 Mo8 O19 Mo3 -126(5) 2_766 . . . ? O52 Mo8 O19 O21 -107.9(14) 2_766 . . . ? O52 Mo8 O21 Mo13 -13.3(19) 2_766 . . 2_766 ? O52 Mo8 O21 O19 73.4(14) 2_766 . . . ? O52 Mo8 O21 Mo3 -119(3) 2_766 . . . ? O52 Mo2 O54 Mo8 87(2) . . . 2_766 ? O52 Mo2 O54 Mo3 107(3) . . . 2_766 ? O52 Mo2 O13 Mo4 113.0(10) . . . 2_766 ? O52 Mo3 O21 Mo8 53(3) 2_766 . . . ? O52 Mo3 O21 Mo13 -41.5(18) 2_766 . . 2_766 ? O52 Mo3 O21 O19 65.4(14) 2_766 . . . ? O55 Mo1 O27 Mo10 16(3) 2_766 . . . ? O55 Mo1 O59 Mo2 -64.3(11) 2_766 . . . ? O55 Mo4 O12 Mo13 110.4(10) . . . . ? O55 Mo4 O56 Mo1 126(4) . . . 2_766 ? O21 Mo8 O29 Mo3 -141(4) . . . . ? O21 Mo8 O19 Mo13 33.0(12) . . . 2_766 ? O21 Mo8 O19 Mo3 -18(5) . . . . ? O21 Mo13 O46 Mo10 -2.2(16) 2_766 . . . ? O21 Mo13 O53 Mo2 9(2) 2_766 . . . ? O21 Mo13 O53 O39 -93.1(15) 2_766 . . . ? O23 Mo7 O16 Mo6 -8.0(15) . . . 2_577 ? O23 Mo7 O9 Mo5 -41.0(11) . . . . ? O23 Mo11 O28 Mo9 -93.7(11) . . . 2_577 ? O38 C11 C3 C5 39(3) . . . . ? O38 C11 O7 C27 98(5) . . . . ? O38 O7 C27 C23 84(6) . . . . ? C25 C23 C27 O7 -77(6) . . . . ? C27 C23 C25 O38 47(3) . . . . ? C27 O7 O38 C11 -123(3) . . . . ? C27 O7 O38 C25 -15(4) . . . . ? 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 0.500 0.500 1.000 97 36 '3.5 H2O'