#------------------------------------------------------------------------------ #$Date: 2024-10-04 01:39:04 +0300 (Fri, 04 Oct 2024) $ #$Revision: 295026 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249424.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_7249424 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_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00897A _journal_year 2024 _chemical_formula_moiety 'C26 H32 Cu2 Mo4 N8 O15, H2 O' _chemical_formula_sum 'C26 H34 Cu2 Mo4 N8 O16' _chemical_formula_weight 1225.45 _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 dual _audit_creation_date 2023-12-11 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-03-11 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 95.939(2) _cell_angle_beta 109.007(2) _cell_angle_gamma 112.422(2) _cell_formula_units_Z 2 _cell_length_a 12.7451(7) _cell_length_b 12.7628(8) _cell_length_c 13.4678(7) _cell_measurement_reflns_used 9893 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 28.29 _cell_measurement_theta_min 2.73 _cell_volume 1848.57(19) _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 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.956 _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 0.0854 _diffrn_reflns_av_unetI/netI 0.0615 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 52521 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.330 _diffrn_reflns_theta_min 2.730 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.527 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5895 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1341 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.7905. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 2.202 _exptl_crystal_description block _exptl_crystal_F_000 1200 _refine_diff_density_max 0.995 _refine_diff_density_min -0.986 _refine_diff_density_rms 0.138 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 511 _refine_ls_number_reflns 8814 _refine_ls_number_restraints 203 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0889 _refine_ls_R_factor_gt 0.0452 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+6.7241P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0921 _refine_ls_wR_factor_ref 0.1139 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5765 _reflns_number_total 8814 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00897a2.cif _cod_data_source_block 2 _cod_original_cell_volume 1848.57(18) _cod_database_code 7249424 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H,H) groups 2. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005 3. Uiso/Uaniso restraints and constraints Uanis(C25) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Free rotating group: O17(H17C,H17D) 4.b Ternary CH refined with riding coordinates: C15(H15), C9(H9) 4.c Secondary CH2 refined with riding coordinates: C20(H20A,H20B), C22(H22A,H22B), C17(H17A,H17B), C19(H19A,H19B), C5(H5A,H5B), C21(H21A,H21B), C11(H11A,H11B), C23(H23A,H23B), C3(H3A,H3B), C25(H25A,H25B) 4.d Aromatic/amide H refined with riding coordinates: C8(H8), C10(H10), C12(H12), C16(H16), C24(H24), C26(H26), C13(H13), C7(H7), C2(H2) ; _shelx_res_file ; TITL 2_a.res in P-1 2.res created by SHELXL-2018/3 at 16:51:42 on 11-Dec-2023 REM Old TITL 2_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.140, Rweak 0.004, Alpha 0.071, Orientation as input REM Formula found by SHELXT: C26 N10 O13 Mo4 Cu2 CELL 0.71073 12.7451 12.7628 13.4678 95.939 109.007 112.422 ZERR 2 0.0007 0.0008 0.0007 0.002 0.002 0.002 LATT 1 SFAC C H Cu Mo N O UNIT 52 68 4 8 16 32 DELU 0.001 0.0005 ISOR 0.01 0.02 C25 O7 C23 C3 L.S. 20 0 0 PLAN 4 TEMP 23 CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -16 5 3 OMIT -15 -1 8 OMIT -14 4 7 OMIT -13 9 10 OMIT -10 -6 11 OMIT -4 -7 17 OMIT -4 1 16 OMIT 4 12 1 REM REM REM WGHT 0.036100 6.724100 FVAR 0.46775 MO1 4 0.568102 0.140969 0.587162 11.00000 0.02357 0.02534 = 0.03385 0.00662 0.00592 0.01306 MO4 4 0.443044 0.115665 0.331143 11.00000 0.02720 0.03176 = 0.03573 0.01182 0.00710 0.01676 MO2 4 0.750379 0.035058 0.554698 11.00000 0.02258 0.03323 = 0.03895 0.01151 0.00813 0.01578 MO3 4 0.625601 0.006835 0.294188 11.00000 0.03310 0.03869 = 0.03912 0.01245 0.01366 0.02035 CU1 3 0.964650 0.352501 0.685511 11.00000 0.03367 0.03715 = 0.04270 0.02272 0.01281 0.01815 CU2 3 0.949920 0.842410 0.180995 11.00000 0.05108 0.05807 = 0.06252 0.04381 0.03175 0.03556 O1 6 0.675988 0.071004 0.654869 11.00000 0.02447 0.03334 = 0.03426 0.00999 0.00590 0.01581 O4 6 0.721670 -0.036185 0.412114 11.00000 0.03389 0.04483 = 0.04420 0.01450 0.01642 0.02609 O6 6 0.421424 0.132766 0.471851 11.00000 0.02519 0.03189 = 0.03740 0.01051 0.00785 0.01738 O8 6 0.478520 0.029397 0.233632 11.00000 0.03732 0.04298 = 0.03424 0.01358 0.01080 0.02209 O10 6 0.572681 0.051836 0.445480 11.00000 0.02746 0.03199 = 0.03310 0.00679 0.00550 0.01867 O12 6 0.522938 0.161400 0.694197 11.00000 0.03207 0.03705 = 0.03568 0.00634 0.00912 0.01945 O14 6 0.841299 0.177365 0.564998 11.00000 0.02474 0.03686 = 0.05430 0.01480 0.01378 0.01300 O16 6 0.849339 -0.010176 0.635392 11.00000 0.03575 0.06130 = 0.05051 0.02769 0.01671 0.03502 O2 6 0.673699 0.276143 0.599296 11.00000 0.02860 0.02635 = 0.04061 0.00591 0.00627 0.01181 O9 6 0.551742 0.254220 0.356504 11.00000 0.04167 0.03314 = 0.04430 0.01699 0.01317 0.01465 O5 6 0.623098 -0.074774 0.185003 11.00000 0.05502 0.06477 = 0.04380 0.01464 0.02442 0.03571 O11 6 0.310008 0.113737 0.246705 11.00000 0.03621 0.05713 = 0.04078 0.01761 0.00570 0.02944 N1 5 0.892974 0.682216 0.316007 11.00000 0.02974 0.03535 = 0.03590 0.01945 0.01107 0.01776 N4 5 0.803277 1.246799 -0.099536 11.00000 0.03206 0.03875 = 0.03447 0.01511 0.00771 0.01978 N6 5 0.855021 0.754432 0.258999 11.00000 0.03567 0.04046 = 0.04835 0.02791 0.01798 0.02284 O3 6 0.733039 0.144593 0.315399 11.00000 0.03840 0.04741 = 0.05682 0.02294 0.01903 0.01538 N8 5 0.918562 1.306685 -0.191247 11.00000 0.03403 0.03513 = 0.03974 0.02001 0.01013 0.01760 N2 5 0.748199 0.699561 0.358061 11.00000 0.04205 0.03644 = 0.04546 0.02243 0.02054 0.02605 N5 5 0.952946 1.230901 -0.136219 11.00000 0.03563 0.04180 = 0.04034 0.02514 0.01523 0.02208 N3 5 0.924735 0.969295 0.120908 11.00000 0.03628 0.04687 = 0.04728 0.03069 0.01961 0.02405 N7 5 0.914381 0.454209 0.597653 11.00000 0.03198 0.04038 = 0.03915 0.02333 0.01685 0.02162 C1 1 0.828916 0.651303 0.376063 11.00000 0.03002 0.03195 = 0.03619 0.01664 0.01150 0.01668 C4 1 0.894170 1.120844 -0.008067 11.00000 0.03325 0.03654 = 0.03199 0.01657 0.01332 0.01972 C6 1 0.883043 1.197287 -0.081703 11.00000 0.03314 0.03954 = 0.03762 0.01995 0.01291 0.02039 C8 1 1.009650 1.146992 0.070403 11.00000 0.03054 0.04639 = 0.04863 0.03011 0.01466 0.01968 AFIX 43 H8 2 1.078285 1.215866 0.080921 11.00000 -1.20000 AFIX 0 C10 1 0.831123 1.314403 -0.166412 11.00000 0.03616 0.03485 = 0.03630 0.01471 0.00780 0.01937 AFIX 43 H10 2 0.792443 1.360830 -0.191629 11.00000 -1.20000 AFIX 0 C12 1 0.768546 0.762657 0.286162 11.00000 0.04053 0.04056 = 0.05500 0.02974 0.02282 0.02622 AFIX 43 H12 2 0.726611 0.806147 0.259545 11.00000 -1.20000 AFIX 0 C14 1 0.849570 0.582366 0.453143 11.00000 0.02728 0.03456 = 0.03697 0.01854 0.01376 0.01733 C16 1 0.803648 0.463256 0.420338 11.00000 0.04459 0.03409 = 0.03742 0.01885 0.01180 0.01888 AFIX 43 H16 2 0.749555 0.423283 0.348597 11.00000 -1.20000 AFIX 0 C18 1 0.837445 0.401873 0.493648 11.00000 0.04361 0.03673 = 0.04207 0.02139 0.01100 0.01994 H18 2 0.800341 0.311397 0.473063 11.00000 -1.20000 C20 1 0.705451 1.229442 -0.059258 11.00000 0.03751 0.05121 = 0.03675 0.01371 0.01168 0.02608 AFIX 23 H20A 2 0.654724 1.145836 -0.074430 11.00000 -1.20000 H20B 2 0.653066 1.262532 -0.099123 11.00000 -1.20000 AFIX 0 C22 1 0.648133 0.676593 0.397294 11.00000 0.04989 0.04921 = 0.05603 0.03022 0.03020 0.03518 AFIX 23 H22A 2 0.616736 0.734411 0.384532 11.00000 -1.20000 H22B 2 0.681421 0.685246 0.475097 11.00000 -1.20000 AFIX 0 C24 1 0.812825 0.949132 0.050591 11.00000 0.03310 0.04594 = 0.04915 0.02844 0.01845 0.02083 AFIX 43 H24 2 0.744626 0.882832 0.045571 11.00000 -1.20000 AFIX 0 C26 1 0.793646 1.021873 -0.014832 11.00000 0.03060 0.04535 = 0.04463 0.02527 0.01495 0.02039 AFIX 43 H26 2 0.714239 1.004619 -0.062819 11.00000 -1.20000 AFIX 0 C13 1 1.020959 1.069393 0.132378 11.00000 0.03149 0.05098 = 0.04869 0.03268 0.01834 0.02366 AFIX 43 H13 2 1.098575 1.087166 0.184349 11.00000 -1.20000 AFIX 0 C7 1 0.926879 0.637491 0.561770 11.00000 0.05910 0.03745 = 0.03619 0.01706 0.01066 0.02535 AFIX 43 H7 2 0.958556 0.718268 0.588016 11.00000 -1.20000 AFIX 0 C15 1 0.542259 0.554396 0.341287 11.00000 0.04695 0.05083 = 0.06734 0.03052 0.03616 0.03155 AFIX 13 H15 2 0.571137 0.496618 0.364994 11.00000 -1.20000 AFIX 0 O13 6 0.284551 0.406612 0.199783 11.00000 0.04717 0.10535 = 0.12976 0.02557 0.02320 0.01931 C2 1 0.955907 0.570307 0.630137 11.00000 0.05789 0.04056 = 0.04006 0.01971 0.00812 0.02724 AFIX 43 H2 2 1.007267 0.607970 0.702920 11.00000 -1.20000 AFIX 0 C17 1 0.493074 0.526566 0.218601 11.00000 0.05708 0.07077 = 0.06604 0.02050 0.02642 0.02223 AFIX 23 H17A 2 0.470945 0.587101 0.194429 11.00000 -1.20000 H17B 2 0.557009 0.525852 0.194871 11.00000 -1.20000 AFIX 0 C9 1 0.752367 1.283965 0.061209 11.00000 0.08489 0.06746 = 0.03835 0.01456 0.02339 0.04561 AFIX 13 H9 2 0.811977 1.256459 0.100491 11.00000 -1.20000 AFIX 0 C19 1 0.434980 0.541711 0.373712 11.00000 0.05594 0.07791 = 0.09972 0.03706 0.05255 0.03980 AFIX 23 H19A 2 0.461047 0.549462 0.451357 11.00000 -1.20000 H19B 2 0.411699 0.604097 0.358016 11.00000 -1.20000 AFIX 0 C5 1 0.381886 0.409660 0.168442 11.00000 0.06584 0.08035 = 0.08828 0.01483 0.02534 0.01368 AFIX 23 H5A 2 0.352854 0.393257 0.089855 11.00000 -1.20000 H5B 2 0.405006 0.348968 0.190647 11.00000 -1.20000 AFIX 0 C21 1 0.324762 0.424674 0.313473 11.00000 0.05662 0.09616 = 0.13538 0.03415 0.05960 0.02361 AFIX 23 H21A 2 0.346290 0.362630 0.334073 11.00000 -1.20000 H21B 2 0.257594 0.420380 0.334470 11.00000 -1.20000 AFIX 0 C11 1 0.814135 1.413486 0.091689 11.00000 0.06962 0.06848 = 0.05899 -0.00671 0.00995 0.02188 AFIX 23 H11A 2 0.859803 1.441618 0.169933 11.00000 -1.20000 H11B 2 0.873075 1.439861 0.058166 11.00000 -1.20000 AFIX 0 O7 6 0.639222 1.428328 0.102356 11.00000 0.13492 0.16413 = 0.17262 -0.01624 0.04379 0.10541 C23 1 0.728239 1.464359 0.058970 11.00000 0.14572 0.07093 = 0.09349 0.00964 0.01146 0.06456 AFIX 23 H23A 2 0.773755 1.549263 0.082640 11.00000 -1.20000 H23B 2 0.687667 1.441917 -0.019768 11.00000 -1.20000 AFIX 0 C3 1 0.642284 1.242161 0.098855 11.00000 0.14378 0.10171 = 0.07624 0.01774 0.07717 0.02955 AFIX 23 H3A 2 0.590432 1.158768 0.065974 11.00000 -1.20000 H3B 2 0.674642 1.254548 0.177208 11.00000 -1.20000 AFIX 0 C25 1 0.566890 1.306794 0.067734 11.00000 0.10774 0.17890 = 0.19335 -0.00665 0.08937 0.06044 AFIX 23 H25A 2 0.523116 1.283616 -0.010732 11.00000 -1.20000 H25B 2 0.505834 1.285730 0.099447 11.00000 -1.20000 AFIX 6 O17 6 1.002360 -0.093621 0.570206 11.00000 0.16846 0.13319 = 0.38692 0.03912 0.17297 0.06926 H17C 2 0.967677 -0.055117 0.589919 11.00000 -1.50000 H17D 2 1.075649 -0.042424 0.585640 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2_a.res in P-1 REM wR2 = 0.1139, GooF = S = 1.035, Restrained GooF = 1.049 for all data REM R1 = 0.0452 for 5765 Fo > 4sig(Fo) and 0.0889 for all 8814 data REM 511 parameters refined using 203 restraints END WGHT 0.0367 6.6415 REM Highest difference peak 0.995, deepest hole -0.986, 1-sigma level 0.138 Q1 1 0.2619 0.2189 0.3622 11.00000 0.05 0.99 Q2 1 0.6882 1.1648 -0.1594 11.00000 0.05 0.87 Q3 1 0.9932 0.4012 0.7148 11.00000 0.05 0.87 Q4 1 0.8808 1.0607 -0.1877 11.00000 0.05 0.84 ; _shelx_res_checksum 20731 _shelx_hkl_file ; -2 0 0 1681.33 70.39 -3 0 0 339.87 30.50 -3 0 0 430.76 33.70 -3 0 0 399.26 34.40 -3 0 0 275.57 36.30 -3 0 0 328.67 18.60 3 0 0 361.06 31.20 3 0 0 359.96 49.00 3 0 0 360.86 27.20 3 0 0 362.56 31.10 -4 0 0 284.47 23.60 -4 0 0 274.87 15.50 -4 0 0 257.17 30.50 -4 0 0 266.07 30.30 -4 0 0 288.57 16.90 -4 0 0 216.18 22.30 4 0 0 290.77 22.90 4 0 0 250.67 24.20 4 0 0 264.27 20.80 4 0 0 302.67 40.40 -5 0 0 1110.29 46.40 -5 0 0 1006.70 69.19 -5 0 0 1080.19 56.39 -5 0 0 1059.99 44.30 -5 0 0 1084.69 63.79 -5 0 0 1105.69 58.29 5 0 0 1079.99 52.79 5 0 0 1052.09 74.69 5 0 0 1053.69 55.69 5 0 0 1069.49 60.29 -6 0 0 2194.48 99.59 -6 0 0 2062.09 96.79 -6 0 0 1923.61 105.59 -6 0 0 2120.39 82.99 -6 0 0 2025.20 80.59 -6 0 0 2124.69 118.19 6 0 0 2080.59 102.29 6 0 0 2359.16 124.59 6 0 0 2051.69 91.69 -7 0 0 529.85 44.20 -7 0 0 555.94 26.70 -7 0 0 515.25 27.90 -7 0 0 568.64 54.29 -7 0 0 612.54 47.00 -7 0 0 543.55 64.29 7 0 0 582.54 48.60 7 0 0 518.85 39.10 7 0 0 545.65 43.50 -8 0 0 380.46 46.50 -8 0 0 396.86 56.19 -8 0 0 316.27 19.40 -8 0 0 393.36 39.80 -8 0 0 429.86 69.59 8 0 0 377.46 70.19 8 0 0 509.45 51.19 8 0 0 446.86 51.69 8 0 0 358.96 35.30 -9 0 0 17.20 19.60 -9 0 0 33.10 29.00 -9 0 0 21.20 36.80 -9 0 0 35.40 22.90 9 0 0 91.09 58.99 9 0 0 13.80 18.50 9 0 0 18.40 19.90 9 0 0 32.60 21.00 -10 0 0 1812.52 107.89 -10 0 0 1951.20 127.09 -10 0 0 1942.61 102.39 10 0 0 1856.21 104.69 10 0 0 1804.22 149.39 10 0 0 1842.72 94.99 10 0 0 1820.42 110.59 -11 0 0 40.70 31.30 -11 0 0 106.89 29.00 -11 0 0 20.50 36.50 11 0 0 34.50 69.19 11 0 0 56.79 28.40 -12 0 0 -27.30 29.30 -12 0 0 32.00 29.50 12 0 0 -107.09 65.49 12 0 0 6.40 22.10 12 0 0 9.10 23.80 -13 0 0 94.19 50.29 -13 0 0 26.30 30.20 13 0 0 51.39 23.90 13 0 0 52.59 29.70 -14 0 0 3.30 29.80 14 0 0 41.30 19.90 -14 1 0 -15.40 23.20 13 -1 0 34.00 19.20 13 -1 0 31.20 27.50 -13 1 0 51.99 43.10 -13 1 0 29.60 28.90 12 -1 0 -9.00 16.10 12 -1 0 25.70 24.30 12 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-6 2 16 59.09 44.80 -6 2 16 8.20 29.80 -5 2 16 -12.10 23.40 -5 2 16 -8.90 39.60 -5 2 16 -40.80 21.90 -5 2 16 -52.59 33.30 4 -2 -16 -70.99 20.50 -4 2 16 62.19 49.10 -4 2 16 -23.40 33.50 -4 2 16 -11.10 40.80 -4 2 16 2.00 27.50 3 -2 -16 -43.40 30.90 -3 2 16 -15.60 46.40 -3 2 16 -18.60 25.40 -3 2 16 26.80 32.50 -3 2 16 42.00 46.50 -2 2 16 350.36 81.39 -1 2 16 76.69 53.59 -1 2 16 117.19 58.49 -12 3 16 0.50 47.60 -11 3 16 0.90 24.40 -11 3 16 15.80 33.70 -11 3 16 14.00 48.80 -10 3 16 57.69 28.50 -10 3 16 77.99 53.89 -10 3 16 59.29 42.00 -9 3 16 17.50 38.60 -9 3 16 -29.30 23.40 -9 3 16 -11.10 21.90 -9 3 16 18.50 47.60 -8 3 16 78.89 38.80 -8 3 16 84.29 52.69 -8 3 16 -6.10 38.80 -8 3 16 84.29 30.90 -7 3 16 9.10 29.40 -7 3 16 63.09 46.50 -7 3 16 54.89 29.10 -7 3 16 96.09 54.79 -6 3 16 21.80 24.80 -6 3 16 3.80 48.80 -6 3 16 -10.80 25.80 -6 3 16 17.00 42.20 5 -3 -16 -72.49 20.30 -5 3 16 -21.30 40.40 -5 3 16 -16.00 28.80 -5 3 16 -21.20 23.80 -5 3 16 -44.00 37.80 4 -3 -16 -36.10 27.20 -4 3 16 22.70 37.50 -4 3 16 -4.20 31.60 -4 3 16 25.20 48.00 -4 3 16 17.70 52.19 -3 3 16 23.70 37.90 -2 3 16 114.59 58.39 -2 3 16 105.59 57.19 -11 4 16 12.10 27.40 -11 4 16 49.90 41.20 -11 4 16 1.70 52.09 -10 4 16 198.88 53.99 -10 4 16 249.38 73.29 -10 4 16 114.89 34.40 -9 4 16 27.70 27.90 -9 4 16 13.60 50.99 -9 4 16 82.99 45.00 -8 4 16 1.90 43.00 -8 4 16 16.90 29.20 -8 4 16 -20.50 41.70 -7 4 16 -49.90 37.40 -7 4 16 41.30 42.70 -7 4 16 -17.80 26.90 -7 4 16 -27.70 45.80 6 -4 -16 -48.90 27.70 -6 4 16 22.50 44.20 -6 4 16 -64.19 40.10 -6 4 16 5.80 28.10 -6 4 16 86.09 65.99 -5 4 16 52.49 53.79 -5 4 16 1.70 50.19 -5 4 16 19.50 45.90 -4 4 16 67.99 55.89 -3 4 16 -6.40 52.49 -3 4 16 17.30 35.10 -11 5 16 102.49 47.40 -11 5 16 46.90 48.70 -10 5 16 396.46 86.09 -10 5 16 323.67 69.29 -10 5 16 253.17 49.60 -9 5 16 88.89 49.50 -9 5 16 104.69 59.19 -9 5 16 48.50 34.00 -8 5 16 35.10 47.80 -8 5 16 16.80 49.80 -7 5 16 31.50 54.99 -7 5 16 58.59 51.79 -6 5 16 5.70 45.10 -6 5 16 -7.60 49.30 -5 5 16 45.40 49.30 -9 6 16 -18.40 50.79 -9 6 16 38.00 45.90 -8 6 16 -9.10 48.10 -8 6 16 -42.30 42.90 -7 6 16 -11.40 46.30 4 7 -17 1470.85 102.89 -2 -7 17 28.60 51.89 2 6 -17 64.99 52.09 -2 -6 17 65.29 50.59 -2 -6 17 26.60 15.90 -2 -6 17 23.80 48.40 -1 -6 17 234.98 73.79 -1 -6 17 258.07 35.40 -1 -6 17 278.47 67.49 -1 -6 17 289.17 74.89 -4 -5 17 98.19 52.29 -2 -5 17 186.48 67.19 -2 -5 17 140.49 26.10 -2 -5 17 88.49 56.19 -2 -5 17 140.29 61.29 -1 -5 17 50.09 42.40 -1 -5 17 61.39 26.90 -1 -5 17 116.69 55.09 -1 -5 17 21.40 44.60 -3 -4 17 77.19 22.20 -3 -4 17 89.29 54.39 -3 -4 17 49.70 19.90 -3 -4 17 157.98 58.29 -2 -4 17 5.90 47.30 -2 -4 17 9.30 40.90 -2 -4 17 -25.90 21.90 -1 -4 17 9.20 44.30 -1 -4 17 22.80 23.00 -1 -4 17 16.80 46.30 -1 -4 17 52.39 47.10 -6 -3 17 91.19 51.99 -6 -3 17 119.49 49.70 -3 -3 17 187.78 49.70 -3 -3 17 183.48 60.39 -3 -3 17 264.47 68.49 -3 -3 17 145.79 32.10 -2 -3 17 80.49 49.10 -2 -3 17 73.29 27.20 -2 -3 17 66.69 53.79 -1 -3 17 -8.40 20.70 -1 -3 17 -35.50 38.60 -1 -3 17 -33.20 36.60 -1 -3 17 39.10 42.70 9 2 -17 216.48 61.99 -9 -2 17 118.39 53.49 -3 -2 17 223.38 69.99 -3 -2 17 355.06 80.69 -2 -2 17 44.90 46.80 -2 -2 17 22.30 44.40 -2 -2 17 45.20 44.10 -2 -2 17 22.40 25.50 -1 -2 17 -6.10 40.70 -1 -2 17 20.90 25.70 -1 -2 17 -12.40 34.90 10 1 -17 175.28 54.99 -10 -1 17 60.49 52.79 -3 -1 17 112.19 59.09 -3 -1 17 66.49 27.70 -2 -1 17 -16.70 33.30 -2 -1 17 -22.20 41.70 -2 -1 17 76.89 30.70 -2 -1 17 -20.70 38.90 -1 -1 17 -23.40 37.40 -1 -1 17 -51.59 41.40 -1 -1 17 49.30 43.10 -10 0 17 41.40 49.10 -9 0 17 103.49 45.50 -9 0 17 27.70 17.10 -8 0 17 -17.50 14.90 -8 0 17 2.70 16.30 -8 0 17 6.80 44.40 -8 0 17 45.80 39.50 -7 0 17 26.70 38.10 -7 0 17 -32.00 15.20 -7 0 17 2.30 19.20 -7 0 17 -32.30 38.20 -6 0 17 -0.10 18.10 -6 0 17 35.50 24.50 -6 0 17 -6.20 40.70 -6 0 17 23.30 33.30 -4 0 17 35.70 42.50 -4 0 17 9.70 24.10 -4 0 17 26.70 52.09 -2 0 17 21.50 44.50 -2 0 17 86.49 52.89 -10 1 17 27.10 57.69 -10 1 17 49.60 32.70 -9 1 17 2.90 17.60 -9 1 17 8.20 46.60 -9 1 17 25.00 36.70 -8 1 17 -61.39 42.20 -8 1 17 14.90 32.70 -7 1 17 -18.90 33.30 -7 1 17 13.20 23.20 -7 1 17 21.70 44.90 -6 1 17 101.29 31.70 -6 1 17 103.59 57.09 -6 1 17 55.89 40.50 -5 1 17 53.99 41.50 -5 1 17 24.30 25.50 -5 1 17 44.70 51.39 -4 1 17 18.10 26.80 -4 1 17 -19.90 41.90 -3 1 17 -33.20 34.60 -3 1 17 -6.10 41.20 -10 2 17 53.09 40.10 -10 2 17 -15.10 21.70 -10 2 17 -30.80 37.90 -9 2 17 -11.70 36.70 -9 2 17 -40.00 39.80 -9 2 17 22.90 32.00 -8 2 17 20.50 47.20 -8 2 17 -25.20 21.00 -8 2 17 19.50 40.20 -7 2 17 32.50 27.50 -7 2 17 19.40 51.19 -7 2 17 46.90 42.50 -6 2 17 76.39 32.30 -6 2 17 36.80 52.19 -6 2 17 100.19 50.29 -5 2 17 7.40 48.70 -5 2 17 30.80 27.40 -5 2 17 70.79 50.19 -4 2 17 -55.59 36.90 -4 2 17 -11.80 40.70 -9 3 17 -15.60 24.80 -9 3 17 8.00 36.20 -9 3 17 49.10 54.29 -8 3 17 -18.40 25.60 -8 3 17 16.00 53.09 -8 3 17 9.40 42.40 -7 3 17 -24.30 33.50 -7 3 17 -21.50 45.40 -7 3 17 42.70 29.60 -6 3 17 33.80 56.89 -6 3 17 49.50 45.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 31675 _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 0.56810(4) 0.14097(4) 0.58716(4) 0.02846(12) Uani 1 1 d . U . . . Mo4 Mo 0.44304(4) 0.11566(4) 0.33114(4) 0.03156(12) Uani 1 1 d . U . . . Mo2 Mo 0.75038(4) 0.03506(4) 0.55470(4) 0.03139(12) Uani 1 1 d . U . . . Mo3 Mo 0.62560(5) 0.00684(5) 0.29419(4) 0.03545(13) Uani 1 1 d . U . . . Cu1 Cu 0.96465(7) 0.35250(7) 0.68551(6) 0.03661(18) Uani 1 1 d . U . . . Cu2 Cu 0.94992(8) 0.84241(8) 0.18099(7) 0.0484(2) Uani 1 1 d . U . . . O1 O 0.6760(3) 0.0710(3) 0.6549(3) 0.0312(5) Uani 1 1 d . U . . . O4 O 0.7217(4) -0.0362(4) 0.4121(3) 0.0375(6) Uani 1 1 d . U . . . O6 O 0.4214(3) 0.1328(3) 0.4719(3) 0.0310(6) Uani 1 1 d . U . . . O8 O 0.4785(4) 0.0294(4) 0.2336(3) 0.0374(7) Uani 1 1 d . U . . . O10 O 0.5727(3) 0.0518(3) 0.4455(3) 0.0310(5) Uani 1 1 d . U . . . O12 O 0.5229(3) 0.1614(3) 0.6942(3) 0.0350(7) Uani 1 1 d . U . . . O14 O 0.8413(3) 0.1774(4) 0.5650(4) 0.0391(6) Uani 1 1 d . U . . . O16 O 0.8493(4) -0.0102(4) 0.6354(4) 0.0436(8) Uani 1 1 d . U . . . O2 O 0.6737(3) 0.2761(3) 0.5993(3) 0.0343(5) Uani 1 1 d . U . . . O9 O 0.5517(4) 0.2542(4) 0.3565(3) 0.0408(7) Uani 1 1 d . U . . . O5 O 0.6231(4) -0.0748(4) 0.1850(4) 0.0500(9) Uani 1 1 d . U . . . O11 O 0.3100(4) 0.1137(4) 0.2467(3) 0.0440(8) Uani 1 1 d . U . . . N1 N 0.8930(4) 0.6822(4) 0.3160(4) 0.0322(9) Uani 1 1 d . U . . . N4 N 0.8033(4) 1.2468(4) -0.0995(4) 0.0348(9) Uani 1 1 d . U . . . N6 N 0.8550(4) 0.7544(4) 0.2590(4) 0.0377(10) Uani 1 1 d . U . . . O3 O 0.7330(4) 0.1446(4) 0.3154(4) 0.0479(8) Uani 1 1 d . U . . . N8 N 0.9186(4) 1.3067(4) -0.1912(4) 0.0359(10) Uani 1 1 d . U . . . N2 N 0.7482(5) 0.6996(4) 0.3581(4) 0.0365(9) Uani 1 1 d . U . . . N5 N 0.9529(4) 1.2309(4) -0.1362(4) 0.0363(10) Uani 1 1 d . U . . . N3 N 0.9247(4) 0.9693(5) 0.1209(4) 0.0392(11) Uani 1 1 d . U . . . N7 N 0.9144(4) 0.4542(4) 0.5977(4) 0.0334(8) Uani 1 1 d . U . . . C1 C 0.8289(5) 0.6513(5) 0.3761(5) 0.0315(9) Uani 1 1 d . U . . . C4 C 0.8942(5) 1.1208(5) -0.0081(5) 0.0317(10) Uani 1 1 d . U . . . C6 C 0.8830(5) 1.1973(5) -0.0817(5) 0.0348(11) Uani 1 1 d . U . . . C8 C 1.0096(5) 1.1470(6) 0.0704(5) 0.0397(13) Uani 1 1 d . U . . . H8 H 1.078285 1.215866 0.080921 0.048 Uiso 1 1 calc R U . . . C10 C 0.8311(5) 1.3144(5) -0.1664(5) 0.0359(11) Uani 1 1 d . U . . . H10 H 0.792443 1.360830 -0.191629 0.043 Uiso 1 1 calc R U . . . C12 C 0.7685(6) 0.7627(5) 0.2862(5) 0.0400(12) Uani 1 1 d . U . . . H12 H 0.726611 0.806147 0.259545 0.048 Uiso 1 1 calc R U . . . C14 C 0.8496(5) 0.5824(5) 0.4531(5) 0.0306(9) Uani 1 1 d . U . . . C16 C 0.8036(6) 0.4633(5) 0.4203(5) 0.0386(12) Uani 1 1 d . U . . . H16 H 0.749555 0.423283 0.348597 0.046 Uiso 1 1 calc R U . . . C18 C 0.8374(6) 0.4019(6) 0.4936(5) 0.0408(13) Uani 1 1 d . U . . . H18 H 0.800(6) 0.311(6) 0.473(5) 0.049 Uiso 1 1 d . U . . . C20 C 0.7055(6) 1.2294(6) -0.0593(5) 0.0403(11) Uani 1 1 d . U . . . H20A H 0.654724 1.145836 -0.074430 0.048 Uiso 1 1 calc R U . . . H20B H 0.653066 1.262532 -0.099123 0.048 Uiso 1 1 calc R U . . . C22 C 0.6481(6) 0.6766(6) 0.3973(6) 0.0433(10) Uani 1 1 d . U . . . H22A H 0.616736 0.734411 0.384532 0.052 Uiso 1 1 calc R U . . . H22B H 0.681421 0.685246 0.475097 0.052 Uiso 1 1 calc R U . . . C24 C 0.8128(5) 0.9491(6) 0.0506(5) 0.0396(13) Uani 1 1 d . U . . . H24 H 0.744626 0.882832 0.045571 0.048 Uiso 1 1 calc R U . . . C26 C 0.7936(5) 1.0219(5) -0.0148(5) 0.0378(12) Uani 1 1 d . U . . . H26 H 0.714239 1.004619 -0.062819 0.045 Uiso 1 1 calc R U . . . C13 C 1.0210(5) 1.0694(6) 0.1324(5) 0.0395(13) Uani 1 1 d . U . . . H13 H 1.098575 1.087166 0.184349 0.047 Uiso 1 1 calc R U . . . C7 C 0.9269(6) 0.6375(6) 0.5618(5) 0.0446(14) Uani 1 1 d . U . . . H7 H 0.958556 0.718268 0.588016 0.053 Uiso 1 1 calc R U . . . C15 C 0.5423(6) 0.5544(6) 0.3413(6) 0.0466(12) Uani 1 1 d . U . . . H15 H 0.571137 0.496618 0.364994 0.056 Uiso 1 1 calc R U . . . O13 O 0.2846(5) 0.4066(6) 0.1998(7) 0.103(2) Uani 1 1 d . U . . . C2 C 0.9559(6) 0.5703(6) 0.6301(5) 0.0467(15) Uani 1 1 d . U . . . H2 H 1.007267 0.607970 0.702920 0.056 Uiso 1 1 calc R U . . . C17 C 0.4931(7) 0.5266(7) 0.2186(6) 0.0659(18) Uani 1 1 d . U . . . H17A H 0.470945 0.587101 0.194429 0.079 Uiso 1 1 calc R U . . . H17B H 0.557009 0.525852 0.194871 0.079 Uiso 1 1 calc R U . . . C9 C 0.7524(8) 1.2840(7) 0.0612(6) 0.0598(15) Uani 1 1 d . U . . . H9 H 0.811977 1.256459 0.100491 0.072 Uiso 1 1 calc R U . . . C19 C 0.4350(7) 0.5417(7) 0.3737(7) 0.0672(17) Uani 1 1 d . U . . . H19A H 0.461047 0.549462 0.451357 0.081 Uiso 1 1 calc R U . . . H19B H 0.411699 0.604097 0.358016 0.081 Uiso 1 1 calc R U . . . C5 C 0.3819(8) 0.4097(9) 0.1684(8) 0.086(2) Uani 1 1 d . U . . . H5A H 0.352854 0.393257 0.089855 0.104 Uiso 1 1 calc R U . . . H5B H 0.405006 0.348968 0.190647 0.104 Uiso 1 1 calc R U . . . C21 C 0.3248(8) 0.4247(9) 0.3135(9) 0.093(3) Uani 1 1 d . U . . . H21A H 0.346290 0.362630 0.334073 0.112 Uiso 1 1 calc R U . . . H21B H 0.257594 0.420380 0.334470 0.112 Uiso 1 1 calc R U . . . C11 C 0.8141(8) 1.4135(8) 0.0917(7) 0.0749(18) Uani 1 1 d . U . . . H11A H 0.859803 1.441618 0.169933 0.090 Uiso 1 1 calc R U . . . H11B H 0.873075 1.439861 0.058166 0.090 Uiso 1 1 calc R U . . . O7 O 0.6392(9) 1.4283(10) 0.1024(9) 0.154(3) Uani 1 1 d . U . . . C23 C 0.7282(12) 1.4644(9) 0.0590(9) 0.109(3) Uani 1 1 d . U . . . H23A H 0.773755 1.549263 0.082640 0.131 Uiso 1 1 calc R U . . . H23B H 0.687667 1.441917 -0.019768 0.131 Uiso 1 1 calc R U . . . C3 C 0.6423(11) 1.2422(10) 0.0989(8) 0.107(2) Uani 1 1 d . U . . . H3A H 0.590432 1.158768 0.065974 0.128 Uiso 1 1 calc R U . . . H3B H 0.674642 1.254548 0.177208 0.128 Uiso 1 1 calc R U . . . C25 C 0.5669(13) 1.3068(15) 0.0677(14) 0.157(4) Uani 1 1 d . U . . . H25A H 0.523116 1.283616 -0.010732 0.189 Uiso 1 1 calc R U . . . H25B H 0.505834 1.285730 0.099447 0.189 Uiso 1 1 calc R U . . . O17 O 1.0024(12) -0.0936(9) 0.5702(17) 0.213(6) Uani 1 1 d G . . . . H17C H 0.967677 -0.055117 0.589919 0.320 Uiso 1 1 d G U . . . H17D H 1.075649 -0.042424 0.585640 0.320 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 0.0236(2) 0.0253(2) 0.0338(2) 0.0066(2) 0.00592(19) 0.01306(19) Mo4 0.0272(2) 0.0318(3) 0.0357(2) 0.0118(2) 0.0071(2) 0.0168(2) Mo2 0.0226(2) 0.0332(3) 0.0390(3) 0.0115(2) 0.00813(19) 0.01578(19) Mo3 0.0331(3) 0.0387(3) 0.0391(3) 0.0124(2) 0.0137(2) 0.0204(2) Cu1 0.0337(4) 0.0372(4) 0.0427(4) 0.0227(3) 0.0128(3) 0.0182(3) Cu2 0.0511(5) 0.0581(5) 0.0625(5) 0.0438(4) 0.0317(4) 0.0356(4) O1 0.0245(14) 0.0333(16) 0.0343(6) 0.0100(12) 0.0059(9) 0.0158(13) O4 0.0339(18) 0.0448(14) 0.0442(8) 0.0145(9) 0.0164(9) 0.0261(13) O6 0.0252(10) 0.0319(19) 0.0374(6) 0.0105(11) 0.0079(7) 0.0174(10) O8 0.0373(14) 0.0430(18) 0.0342(5) 0.0136(13) 0.0108(11) 0.0221(13) O10 0.0275(11) 0.0320(13) 0.0331(5) 0.0068(8) 0.0055(7) 0.0187(10) O12 0.0321(18) 0.037(2) 0.0357(6) 0.0063(14) 0.0091(11) 0.0195(15) O14 0.0247(10) 0.0369(8) 0.0543(19) 0.0148(9) 0.0138(10) 0.0130(10) O16 0.0357(19) 0.061(2) 0.0505(11) 0.0277(19) 0.0167(14) 0.0350(18) O2 0.0286(13) 0.0264(10) 0.0406(10) 0.0059(9) 0.0063(8) 0.0118(8) O9 0.0417(16) 0.0331(11) 0.0443(14) 0.0170(11) 0.0132(14) 0.0147(10) O5 0.055(3) 0.065(2) 0.0438(9) 0.0146(16) 0.0244(16) 0.0357(19) O11 0.0362(14) 0.057(3) 0.0408(9) 0.0176(18) 0.0057(12) 0.0294(13) N1 0.030(2) 0.035(3) 0.036(2) 0.0195(17) 0.0111(17) 0.0178(18) N4 0.032(2) 0.039(3) 0.034(2) 0.0151(18) 0.0077(17) 0.0198(19) N6 0.036(2) 0.040(3) 0.048(3) 0.028(2) 0.0180(19) 0.023(2) O3 0.0384(15) 0.0474(13) 0.057(3) 0.0229(14) 0.0190(17) 0.0154(13) N8 0.034(2) 0.035(3) 0.040(3) 0.0200(19) 0.0101(18) 0.018(2) N2 0.042(2) 0.036(3) 0.045(3) 0.022(2) 0.0205(19) 0.0260(16) N5 0.036(2) 0.042(3) 0.040(3) 0.025(2) 0.0152(19) 0.022(2) N3 0.0363(18) 0.047(2) 0.047(3) 0.031(2) 0.0196(18) 0.0241(16) N7 0.032(2) 0.0404(12) 0.0391(15) 0.0233(14) 0.0168(16) 0.0216(19) C1 0.030(3) 0.032(2) 0.036(2) 0.0166(19) 0.0115(17) 0.017(2) C4 0.0333(18) 0.037(2) 0.032(2) 0.017(2) 0.0133(16) 0.0197(16) C6 0.033(3) 0.040(3) 0.038(3) 0.020(2) 0.0129(18) 0.020(2) C8 0.0305(18) 0.046(3) 0.049(3) 0.030(3) 0.0147(19) 0.0197(18) C10 0.036(3) 0.035(3) 0.036(3) 0.015(2) 0.008(2) 0.019(2) C12 0.041(3) 0.041(3) 0.055(4) 0.030(2) 0.023(2) 0.026(2) C14 0.027(3) 0.0346(17) 0.0370(16) 0.0185(13) 0.0138(16) 0.017(2) C16 0.045(3) 0.0341(16) 0.0374(18) 0.0189(14) 0.012(2) 0.019(2) C18 0.044(3) 0.0367(17) 0.0421(19) 0.0214(14) 0.011(2) 0.020(3) C20 0.038(3) 0.051(3) 0.037(2) 0.014(2) 0.012(2) 0.026(2) C22 0.050(2) 0.049(3) 0.056(3) 0.030(2) 0.030(2) 0.0352(17) C24 0.0331(17) 0.046(3) 0.049(3) 0.028(2) 0.018(2) 0.0208(16) C26 0.0306(18) 0.045(3) 0.045(3) 0.025(2) 0.0150(19) 0.0204(17) C13 0.0315(18) 0.051(2) 0.049(3) 0.033(3) 0.018(2) 0.0237(17) C7 0.059(4) 0.0374(17) 0.0362(18) 0.0171(14) 0.011(2) 0.025(3) C15 0.047(3) 0.051(3) 0.067(2) 0.031(3) 0.036(2) 0.0316(17) O13 0.047(3) 0.105(5) 0.130(4) 0.026(4) 0.023(3) 0.019(3) C2 0.058(4) 0.0406(16) 0.0401(19) 0.0197(15) 0.008(2) 0.027(3) C17 0.057(3) 0.071(4) 0.066(2) 0.020(3) 0.026(3) 0.022(3) C9 0.085(4) 0.067(3) 0.038(2) 0.015(3) 0.023(3) 0.046(3) C19 0.056(3) 0.078(5) 0.100(4) 0.037(4) 0.053(3) 0.040(2) C5 0.066(4) 0.080(5) 0.088(4) 0.015(4) 0.025(3) 0.014(3) C21 0.057(3) 0.096(5) 0.135(4) 0.034(5) 0.060(4) 0.024(3) C11 0.070(4) 0.068(3) 0.059(5) -0.007(3) 0.010(4) 0.022(3) O7 0.135(5) 0.164(5) 0.173(7) -0.016(5) 0.044(4) 0.105(4) C23 0.146(6) 0.071(4) 0.093(6) 0.010(5) 0.011(4) 0.065(4) C3 0.144(6) 0.102(4) 0.076(5) 0.018(4) 0.077(4) 0.030(4) C25 0.108(5) 0.179(5) 0.193(9) -0.007(5) 0.089(6) 0.060(4) O17 0.168(11) 0.133(9) 0.39(2) 0.039(11) 0.173(13) 0.069(8) 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' 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 Mo4 Mo1 Mo2 92.269(18) . . ? O1 Mo1 Mo4 126.05(11) . . ? O1 Mo1 Mo2 35.74(11) . . ? O1 Mo1 O6 151.37(16) . . ? O1 Mo1 O10 79.82(15) . . ? O1 Mo1 O10 78.12(14) . 2_656 ? O6 Mo1 Mo4 36.28(11) . . ? O6 Mo1 Mo2 125.99(11) . . ? O6 Mo1 O10 78.65(14) . . ? O6 Mo1 O10 78.65(14) . 2_656 ? O10 Mo1 Mo4 46.24(9) . . ? O10 Mo1 Mo4 87.55(9) 2_656 . ? O10 Mo1 Mo2 86.08(9) 2_656 . ? O10 Mo1 Mo2 47.37(9) . . ? O10 Mo1 O10 76.45(16) . 2_656 ? O12 Mo1 Mo4 132.66(12) . . ? O12 Mo1 Mo2 132.62(12) . . ? O12 Mo1 O1 96.88(17) . . ? O12 Mo1 O6 96.42(17) . . ? O12 Mo1 O10 158.84(17) . . ? O12 Mo1 O10 82.41(16) . 2_656 ? O2 Mo1 Mo4 88.24(13) . . ? O2 Mo1 Mo2 89.40(13) . . ? O2 Mo1 O1 100.65(17) . . ? O2 Mo1 O6 100.59(17) . . ? O2 Mo1 O10 173.69(17) . 2_656 ? O2 Mo1 O10 97.25(17) . . ? O2 Mo1 O12 103.89(19) . . ? O1 Mo4 Mo1 78.20(9) 2_656 . ? O6 Mo4 Mo1 35.38(10) . . ? O6 Mo4 O1 70.84(14) . 2_656 ? O6 Mo4 O10 73.71(13) . . ? O8 Mo4 Mo1 118.77(11) . . ? O8 Mo4 O1 83.77(15) . 2_656 ? O8 Mo4 O6 146.07(16) . . ? O8 Mo4 O10 76.89(15) . . ? O10 Mo4 Mo1 41.90(9) . . ? O10 Mo4 O1 70.66(13) . 2_656 ? O9 Mo4 Mo1 86.46(14) . . ? O9 Mo4 O1 164.51(16) . 2_656 ? O9 Mo4 O6 97.75(18) . . ? O9 Mo4 O8 102.05(19) . . ? O9 Mo4 O10 96.45(17) . . ? O9 Mo4 O11 104.4(2) . . ? O11 Mo4 Mo1 135.19(15) . . ? O11 Mo4 O1 88.22(17) . 2_656 ? O11 Mo4 O6 99.82(18) . . ? O11 Mo4 O8 101.54(19) . . ? O11 Mo4 O10 158.88(18) . . ? O1 Mo2 Mo1 34.91(10) . . ? O1 Mo2 O6 72.33(14) . 2_656 ? O1 Mo2 O10 73.80(14) . . ? O4 Mo2 Mo1 118.76(11) . . ? O4 Mo2 O1 146.49(16) . . ? O4 Mo2 O6 83.30(16) . 2_656 ? O4 Mo2 O10 76.89(14) . . ? O6 Mo2 Mo1 78.63(9) 2_656 . ? O6 Mo2 O10 71.49(13) 2_656 . ? O10 Mo2 Mo1 41.88(9) . . ? O14 Mo2 Mo1 82.93(13) . . ? O14 Mo2 O1 95.94(18) . . ? O14 Mo2 O4 100.2(2) . . ? O14 Mo2 O6 160.49(16) . 2_656 ? O14 Mo2 O10 90.49(16) . . ? O16 Mo2 Mo1 135.12(15) . . ? O16 Mo2 O1 100.43(18) . . ? O16 Mo2 O4 103.67(19) . . ? O16 Mo2 O6 93.29(17) . 2_656 ? O16 Mo2 O10 164.68(18) . . ? O16 Mo2 O14 104.3(2) . . ? O4 Mo3 O10 74.65(14) . . ? O4 Mo3 O12 77.21(15) . 2_656 ? O8 Mo3 O4 145.33(17) . . ? O8 Mo3 O10 73.82(14) . . ? O8 Mo3 O12 78.63(15) . 2_656 ? O12 Mo3 O10 69.63(13) 2_656 . ? O5 Mo3 O4 101.1(2) . . ? O5 Mo3 O8 102.93(19) . . ? O5 Mo3 O10 158.55(19) . . ? O5 Mo3 O12 88.93(19) . 2_656 ? O3 Mo3 O4 98.16(19) . . ? O3 Mo3 O8 98.98(19) . . ? O3 Mo3 O10 95.78(18) . . ? O3 Mo3 O12 165.36(19) . 2_656 ? O3 Mo3 O5 105.6(2) . . ? N1 Cu1 O14 85.94(17) 2_766 . ? N8 Cu1 O14 96.27(18) 1_546 . ? N8 Cu1 N1 110.80(18) 1_546 2_766 ? N7 Cu1 O14 99.60(18) . . ? N7 Cu1 N1 120.95(18) . 2_766 ? N7 Cu1 N8 126.6(2) . 1_546 ? N6 Cu2 N5 114.1(2) . 2_775 ? N6 Cu2 N3 123.7(2) . . ? N3 Cu2 N5 120.7(2) . 2_775 ? Mo1 O1 Mo4 109.79(16) . 2_656 ? Mo1 O1 Mo2 109.35(17) . . ? Mo2 O1 Mo4 102.97(16) . 2_656 ? Mo2 O4 Mo3 116.9(2) . . ? Mo1 O6 Mo4 108.34(17) . . ? Mo1 O6 Mo2 110.63(16) . 2_656 ? Mo4 O6 Mo2 104.65(16) . 2_656 ? Mo4 O8 Mo3 117.0(2) . . ? Mo1 O10 Mo1 103.55(16) . 2_656 ? Mo1 O10 Mo4 91.86(13) . . ? Mo1 O10 Mo4 99.07(13) 2_656 . ? Mo1 O10 Mo2 96.87(13) 2_656 . ? Mo1 O10 Mo2 90.75(13) . . ? Mo1 O10 Mo3 163.32(19) . . ? Mo1 O10 Mo3 93.06(13) 2_656 . ? Mo4 O10 Mo2 162.76(18) . . ? Mo4 O10 Mo3 86.89(12) . . ? Mo2 O10 Mo3 85.74(12) . . ? Mo1 O12 Mo3 114.89(19) . 2_656 ? Mo2 O14 Cu1 142.2(2) . . ? N6 N1 Cu1 124.0(3) . 2_766 ? C1 N1 Cu1 127.8(4) . 2_766 ? C1 N1 N6 107.9(4) . . ? C6 N4 C20 128.9(5) . . ? C10 N4 C6 104.5(5) . . ? C10 N4 C20 126.6(5) . . ? N1 N6 Cu2 120.1(4) . . ? C12 N6 Cu2 132.4(4) . . ? C12 N6 N1 106.4(5) . . ? N5 N8 Cu1 123.4(4) . 1_564 ? C10 N8 Cu1 127.9(4) . 1_564 ? C10 N8 N5 106.6(5) . . ? C1 N2 C22 127.6(5) . . ? C12 N2 C1 105.7(5) . . ? C12 N2 C22 126.3(5) . . ? N8 N5 Cu2 120.4(4) . 2_775 ? C6 N5 Cu2 129.9(4) . 2_775 ? C6 N5 N8 106.8(5) . . ? C24 N3 Cu2 120.1(4) . . ? C24 N3 C13 117.5(5) . . ? C13 N3 Cu2 121.2(4) . . ? C18 N7 Cu1 116.3(4) . . ? C18 N7 C2 116.9(5) . . ? C2 N7 Cu1 126.6(4) . . ? N1 C1 N2 109.0(5) . . ? N1 C1 C14 123.8(5) . . ? N2 C1 C14 127.1(5) . . ? C8 C4 C6 119.5(5) . . ? C26 C4 C6 122.4(5) . . ? C26 C4 C8 118.1(5) . . ? N4 C6 C4 125.4(5) . . ? N5 C6 N4 110.4(5) . . ? N5 C6 C4 124.2(5) . . ? C4 C8 H8 120.5 . . ? C13 C8 C4 119.1(6) . . ? C13 C8 H8 120.5 . . ? N4 C10 H10 124.2 . . ? N8 C10 N4 111.6(5) . . ? N8 C10 H10 124.2 . . ? N6 C12 N2 110.8(5) . . ? N6 C12 H12 124.6 . . ? N2 C12 H12 124.6 . . ? C16 C14 C1 121.6(5) . . ? C16 C14 C7 117.7(5) . . ? C7 C14 C1 120.4(5) . . ? C14 C16 H16 119.9 . . ? C14 C16 C18 120.1(6) . . ? C18 C16 H16 119.9 . . ? N7 C18 C16 122.7(6) . . ? N7 C18 H18 115(4) . . ? C16 C18 H18 122(4) . . ? N4 C20 H20A 108.7 . . ? N4 C20 H20B 108.7 . . ? N4 C20 C9 114.3(5) . . ? H20A C20 H20B 107.6 . . ? C9 C20 H20A 108.7 . . ? C9 C20 H20B 108.7 . . ? N2 C22 H22A 109.1 . . ? N2 C22 H22B 109.1 . . ? N2 C22 C15 112.3(5) . . ? H22A C22 H22B 107.9 . . ? C15 C22 H22A 109.1 . . ? C15 C22 H22B 109.1 . . ? N3 C24 H24 118.4 . . ? N3 C24 C26 123.2(6) . . ? C26 C24 H24 118.4 . . ? C4 C26 H26 120.5 . . ? C24 C26 C4 119.0(5) . . ? C24 C26 H26 120.5 . . ? N3 C13 C8 122.8(5) . . ? N3 C13 H13 118.6 . . ? C8 C13 H13 118.6 . . ? C14 C7 H7 120.6 . . ? C2 C7 C14 118.8(6) . . ? C2 C7 H7 120.6 . . ? C22 C15 H15 108.7 . . ? C22 C15 C19 109.8(6) . . ? C17 C15 C22 113.5(6) . . ? C17 C15 H15 108.7 . . ? C17 C15 C19 107.4(6) . . ? C19 C15 H15 108.7 . . ? C21 O13 C5 109.3(7) . . ? N7 C2 C7 123.7(6) . . ? N7 C2 H2 118.2 . . ? C7 C2 H2 118.2 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 108.1 . . ? C5 C17 C15 110.8(7) . . ? C5 C17 H17A 109.5 . . ? C5 C17 H17B 109.5 . . ? C20 C9 H9 108.2 . . ? C20 C9 C3 109.8(7) . . ? C11 C9 C20 113.7(7) . . ? C11 C9 H9 108.2 . . ? C11 C9 C3 108.7(7) . . ? C3 C9 H9 108.2 . . ? C15 C19 H19A 109.4 . . ? C15 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C21 C19 C15 111.3(7) . . ? C21 C19 H19A 109.4 . . ? C21 C19 H19B 109.4 . . ? O13 C5 C17 111.7(8) . . ? O13 C5 H5A 109.3 . . ? O13 C5 H5B 109.3 . . ? C17 C5 H5A 109.3 . . ? C17 C5 H5B 109.3 . . ? H5A C5 H5B 107.9 . . ? O13 C21 C19 112.1(8) . . ? O13 C21 H21A 109.2 . . ? O13 C21 H21B 109.2 . . ? C19 C21 H21A 109.2 . . ? C19 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? C9 C11 H11A 109.0 . . ? C9 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? C23 C11 C9 112.9(8) . . ? C23 C11 H11A 109.0 . . ? C23 C11 H11B 109.0 . . ? C23 O7 C25 112.0(9) . . ? C11 C23 H23A 109.2 . . ? C11 C23 H23B 109.2 . . ? O7 C23 C11 112.2(10) . . ? O7 C23 H23A 109.2 . . ? O7 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? C9 C3 H3A 109.4 . . ? C9 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C25 C3 C9 111.3(9) . . ? C25 C3 H3A 109.4 . . ? C25 C3 H3B 109.4 . . ? O7 C25 C3 112.0(11) . . ? O7 C25 H25A 109.2 . . ? O7 C25 H25B 109.2 . . ? C3 C25 H25A 109.2 . . ? C3 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? H17C O17 H17D 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 Mo4 3.2141(7) . ? Mo1 Mo2 3.2172(7) . ? Mo1 O1 1.951(3) . ? Mo1 O6 1.960(3) . ? Mo1 O10 2.316(4) 2_656 ? Mo1 O10 2.148(4) . ? Mo1 O12 1.748(4) . ? Mo1 O2 1.686(4) . ? Mo4 O1 2.353(4) 2_656 ? Mo4 O6 2.004(4) . ? Mo4 O8 1.900(4) . ? Mo4 O10 2.322(3) . ? Mo4 O9 1.691(4) . ? Mo4 O11 1.696(4) . ? Mo2 O1 1.992(4) . ? Mo2 O4 1.891(4) . ? Mo2 O6 2.294(4) 2_656 ? Mo2 O10 2.367(3) . ? Mo2 O14 1.702(4) . ? Mo2 O16 1.702(4) . ? Mo3 O4 1.936(4) . ? Mo3 O8 1.930(4) . ? Mo3 O10 2.426(4) . ? Mo3 O12 2.320(4) 2_656 ? Mo3 O5 1.696(4) . ? Mo3 O3 1.689(4) . ? Cu1 O14 2.238(4) . ? Cu1 N1 2.031(5) 2_766 ? Cu1 N8 2.004(5) 1_546 ? Cu1 N7 1.988(4) . ? Cu2 N6 1.965(5) . ? Cu2 N5 2.006(5) 2_775 ? Cu2 N3 1.970(5) . ? N1 N6 1.385(6) . ? N1 C1 1.314(7) . ? N4 C6 1.361(7) . ? N4 C10 1.348(7) . ? N4 C20 1.467(7) . ? N6 C12 1.305(7) . ? N8 N5 1.392(6) . ? N8 C10 1.297(7) . ? N2 C1 1.359(7) . ? N2 C12 1.349(7) . ? N2 C22 1.476(7) . ? N5 C6 1.310(7) . ? N3 C24 1.337(7) . ? N3 C13 1.342(7) . ? N7 C18 1.335(8) . ? N7 C2 1.336(8) . ? C1 C14 1.452(7) . ? C4 C6 1.473(7) . ? C4 C8 1.391(8) . ? C4 C26 1.382(8) . ? C8 H8 0.9300 . ? C8 C13 1.378(8) . ? C10 H10 0.9300 . ? C12 H12 0.9300 . ? C14 C16 1.365(8) . ? C14 C7 1.388(8) . ? C16 H16 0.9300 . ? C16 C18 1.384(8) . ? C18 H18 1.03(7) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 C9 1.514(9) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C15 1.520(9) . ? C24 H24 0.9300 . ? C24 C26 1.378(8) . ? C26 H26 0.9300 . ? C13 H13 0.9300 . ? C7 H7 0.9300 . ? C7 C2 1.380(8) . ? C15 H15 0.9800 . ? C15 C17 1.511(10) . ? C15 C19 1.523(9) . ? O13 C5 1.423(11) . ? O13 C21 1.409(12) . ? C2 H2 0.9300 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C5 1.499(11) . ? C9 H9 0.9800 . ? C9 C11 1.476(11) . ? C9 C3 1.568(12) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C21 1.506(12) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C23 1.450(13) . ? O7 C23 1.389(15) . ? O7 C25 1.397(16) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C25 1.481(17) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? O17 H17C 0.8500 . ? O17 H17D 0.8500 . ? 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 Mo4 O8 Mo3 -19.9(3) . . . . ? Mo1 Mo2 O4 Mo3 21.4(3) . . . . ? Mo1 Mo2 O14 Cu1 73.8(3) . . . . ? Mo4 Mo1 O12 Mo3 78.9(2) . . . 2_656 ? Mo2 Mo1 O12 Mo3 -78.1(2) . . . 2_656 ? Cu1 N1 N6 Cu2 -5.8(6) 2_766 . . . ? Cu1 N1 N6 C12 -175.3(4) 2_766 . . . ? Cu1 N1 C1 N2 175.4(4) 2_766 . . . ? Cu1 N1 C1 C14 -1.2(9) 2_766 . . . ? Cu1 N8 N5 Cu2 -1.6(6) 1_564 . . 2_775 ? Cu1 N8 N5 C6 -164.3(4) 1_564 . . . ? Cu1 N8 C10 N4 162.5(4) 1_564 . . . ? Cu1 N7 C18 C16 -173.9(5) . . . . ? Cu1 N7 C2 C7 173.0(5) . . . . ? Cu2 N6 C12 N2 -167.6(4) . . . . ? Cu2 N5 C6 N4 -159.8(4) 2_775 . . . ? Cu2 N5 C6 C4 22.7(9) 2_775 . . . ? Cu2 N3 C24 C26 -163.4(5) . . . . ? Cu2 N3 C13 C8 163.5(5) . . . . ? O1 Mo1 O12 Mo3 -77.6(2) . . . 2_656 ? O1 Mo4 O8 Mo3 -92.8(2) 2_656 . . . ? O1 Mo2 O4 Mo3 51.5(4) . . . . ? O1 Mo2 O14 Cu1 41.3(4) . . . . ? O4 Mo2 O14 Cu1 -168.2(3) . . . . ? O6 Mo1 O12 Mo3 77.0(2) . . . 2_656 ? O6 Mo4 O8 Mo3 -51.7(4) . . . . ? O6 Mo2 O4 Mo3 94.5(2) 2_656 . . . ? O6 Mo2 O14 Cu1 93.0(6) 2_656 . . . ? O10 Mo1 O12 Mo3 -0.61(16) 2_656 . . 2_656 ? O10 Mo1 O12 Mo3 2.0(5) . . . 2_656 ? O10 Mo4 O8 Mo3 -21.3(2) . . . . ? O10 Mo2 O4 Mo3 22.0(2) . . . . ? O10 Mo2 O14 Cu1 115.1(3) . . . . ? O14 Mo2 O4 Mo3 -66.1(2) . . . . ? O16 Mo2 O4 Mo3 -173.7(2) . . . . ? O16 Mo2 O14 Cu1 -61.1(4) . . . . ? O2 Mo1 O12 Mo3 179.60(18) . . . 2_656 ? O9 Mo4 O8 Mo3 72.7(2) . . . . ? O11 Mo4 O8 Mo3 -179.7(2) . . . . ? N1 N6 C12 N2 0.0(7) . . . . ? N1 C1 C14 C16 -80.1(8) . . . . ? N1 C1 C14 C7 93.8(8) . . . . ? N4 C20 C9 C11 67.7(8) . . . . ? N4 C20 C9 C3 -170.4(7) . . . . ? N6 N1 C1 N2 1.2(7) . . . . ? N6 N1 C1 C14 -175.4(5) . . . . ? N8 N5 C6 N4 0.7(7) . . . . ? N8 N5 C6 C4 -176.8(5) . . . . ? N2 C1 C14 C16 103.9(7) . . . . ? N2 C1 C14 C7 -82.2(8) . . . . ? N2 C22 C15 C17 -52.2(7) . . . . ? N2 C22 C15 C19 -172.5(6) . . . . ? N5 N8 C10 N4 -1.1(7) . . . . ? N3 C24 C26 C4 -0.1(10) . . . . ? C1 N1 N6 Cu2 168.6(4) . . . . ? C1 N1 N6 C12 -0.8(7) . . . . ? C1 N2 C12 N6 0.7(7) . . . . ? C1 N2 C22 C15 -70.2(8) . . . . ? C1 C14 C16 C18 172.1(6) . . . . ? C1 C14 C7 C2 -172.5(6) . . . . ? C4 C8 C13 N3 -0.5(10) . . . . ? C6 N4 C10 N8 1.4(7) . . . . ? C6 N4 C20 C9 71.3(8) . . . . ? C6 C4 C8 C13 -174.2(6) . . . . ? C6 C4 C26 C24 174.5(6) . . . . ? C8 C4 C6 N4 -127.7(7) . . . . ? C8 C4 C6 N5 49.5(9) . . . . ? C8 C4 C26 C24 -4.5(9) . . . . ? C10 N4 C6 N5 -1.3(7) . . . . ? C10 N4 C6 C4 176.2(6) . . . . ? C10 N4 C20 C9 -110.9(7) . . . . ? C10 N8 N5 Cu2 162.9(4) . . . 2_775 ? C10 N8 N5 C6 0.2(6) . . . . ? C12 N2 C1 N1 -1.2(7) . . . . ? C12 N2 C1 C14 175.3(6) . . . . ? C12 N2 C22 C15 101.4(7) . . . . ? C14 C16 C18 N7 0.2(10) . . . . ? C14 C7 C2 N7 0.5(11) . . . . ? C16 C14 C7 C2 1.6(9) . . . . ? C18 N7 C2 C7 -2.2(10) . . . . ? C20 N4 C6 N5 176.9(5) . . . . ? C20 N4 C6 C4 -5.6(10) . . . . ? C20 N4 C10 N8 -176.8(5) . . . . ? C20 C9 C11 C23 73.3(10) . . . . ? C20 C9 C3 C25 -78.0(11) . . . . ? C22 N2 C1 N1 171.8(6) . . . . ? C22 N2 C1 C14 -11.8(10) . . . . ? C22 N2 C12 N6 -172.4(6) . . . . ? C22 C15 C17 C5 -174.8(7) . . . . ? C22 C15 C19 C21 175.9(7) . . . . ? C24 N3 C13 C8 -4.1(10) . . . . ? C26 C4 C6 N4 53.4(9) . . . . ? C26 C4 C6 N5 -129.5(7) . . . . ? C26 C4 C8 C13 4.8(9) . . . . ? C13 N3 C24 C26 4.4(10) . . . . ? C7 C14 C16 C18 -2.0(9) . . . . ? C15 C17 C5 O13 59.8(10) . . . . ? C15 C19 C21 O13 -57.3(11) . . . . ? C2 N7 C18 C16 1.9(9) . . . . ? C17 C15 C19 C21 52.0(9) . . . . ? C9 C11 C23 O7 57.5(12) . . . . ? C9 C3 C25 O7 -52.2(15) . . . . ? C19 C15 C17 C5 -53.2(9) . . . . ? C5 O13 C21 C19 60.5(11) . . . . ? C21 O13 C5 C17 -61.8(11) . . . . ? C11 C9 C3 C25 46.9(12) . . . . ? C23 O7 C25 C3 59.3(16) . . . . ? C3 C9 C11 C23 -49.2(11) . . . . ? C25 O7 C23 C11 -61.2(15) . . . . ?