#------------------------------------------------------------------------------ #$Date: 2024-12-07 19:03:28 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296756 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312706.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312706 loop_ _publ_author_name 'Moya, Marielsys' 'Liendo-Polanco, Gustavo R' 'Atencio, Reinaldo' 'Silva, Pedro' 'Henao, Jose A.' 'Bruno-Colmenares, Julia' _publ_section_title ; Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks. ; _journal_issue 6 _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_page_first 782 _journal_page_last 792 _journal_paper_doi 10.1107/S2052520624009934 _journal_volume 80 _journal_year 2024 _chemical_formula_moiety 'C10 H8 Cu2 Mo2 N2 O8, 0.5[H2O]' _chemical_formula_sum 'C10 H9 Cu2 Mo2 N2 O8.5' _chemical_formula_weight 612.15 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-08-16 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 95.990(2) _cell_angle_beta 93.999(2) _cell_angle_gamma 110.227(2) _cell_formula_units_Z 1 _cell_length_a 5.61200(10) _cell_length_b 5.77240(10) _cell_length_c 12.4665(3) _cell_measurement_reflns_used 7624 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 26.3864 _cell_measurement_theta_min 1.8298 _cell_volume 374.444(14) _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 298(2) _diffrn_detector 'Area detector' _diffrn_detector_type 'Rigaku Pilatus 200' _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device 'XtaLAB (RCD3): quarter-chi single' _diffrn_measurement_device_type 'Rigaku XtaLAB P200 AFC11' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'Curve graphite monochromator' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_unetI/netI 0.0310 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2662 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 66.549 _diffrn_reflns_theta_max 66.549 _diffrn_reflns_theta_min 7.190 _diffrn_source 'Microfocus Cu-radiation' _diffrn_source_target Cu _exptl_absorpt_coefficient_mu 17.085 _exptl_absorpt_correction_T_max 0.108 _exptl_absorpt_correction_T_min 0.094 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details DTABSCOR _exptl_crystal_colour 'dark green' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 2.715 _exptl_crystal_description block _exptl_crystal_F_000 293 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.639 _refine_diff_density_min -0.813 _refine_diff_density_rms 0.148 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1295 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0278 _refine_ls_R_factor_gt 0.0275 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.3926P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0719 _refine_ls_wR_factor_ref 0.0721 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1283 _reflns_number_total 1295 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 2_a.res in P-1 2.res created by SHELXL-2018/3 at 19:33:07 on 16-Aug-2024 REM Old TITL 2 in P-1 REM SHELXT solution in P-1 REM R1 0.125, Rweak 0.013, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C5 N5 Cu2 CELL 1.54184 5.612 5.7724 12.4665 95.99 93.999 110.227 ZERR 1 0.0001 0.0001 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H Cu Mo N O UNIT 10 9 2 2 2 8.5 L.S. 10 PLAN 10 SIZE 0.25 0.26 0.28 TEMP 25(2) CONF BOND $H HTAB list 4 MORE -1 ABIN fmap 2 acta SHEL 999 0.84 OMIT 0 0 1 OMIT 0 0 4 OMIT 1 -1 1 OMIT 1 -1 2 OMIT 1 0 3 OMIT 1 1 0 REM REM REM WGHT 0.044700 0.392600 FVAR 0.76260 MO1 4 0.457363 0.150756 0.879707 11.00000 0.01001 0.01070 = 0.01570 0.00196 0.00422 0.00380 CU1 3 0.877320 0.768365 0.923776 11.00000 0.01492 0.01082 = 0.01233 -0.00089 0.00576 0.00177 O1 6 0.704730 0.424625 0.944088 11.00000 0.01989 0.01395 = 0.02300 0.00228 0.00752 0.00257 O2 6 0.429299 0.171299 0.743984 11.00000 0.02318 0.03431 = 0.02256 0.00850 0.00594 0.00944 O3 6 0.136982 0.107201 0.925023 11.00000 0.01376 0.01459 = 0.01484 0.00077 0.00414 0.00388 O4 6 0.541195 -0.110159 0.892408 11.00000 0.01655 0.01853 = 0.02845 0.00141 0.00266 0.00981 N1 5 0.913792 0.669057 0.771399 11.00000 0.02116 0.01342 = 0.01505 -0.00035 0.00610 0.00200 C1 1 1.040272 0.515649 0.747949 11.00000 0.02879 0.02568 = 0.01741 0.00302 0.00444 0.01481 AFIX 43 H1 2 1.104975 0.452815 0.804261 11.00000 -1.20000 AFIX 0 C2 1 1.078373 0.446859 0.642314 11.00000 0.03692 0.03270 = 0.01669 0.00165 0.00597 0.02266 AFIX 43 H2 2 1.168872 0.340966 0.628851 11.00000 -1.20000 AFIX 0 C4 1 0.847169 0.692490 0.582982 11.00000 0.05421 0.04582 = 0.01638 0.00679 0.00761 0.03646 AFIX 43 H4 2 0.777206 0.755554 0.528287 11.00000 -1.20000 AFIX 0 C5 1 0.818216 0.753402 0.689308 11.00000 0.04334 0.03190 = 0.02211 0.00174 0.01027 0.02703 AFIX 43 H5 2 0.727754 0.858390 0.704943 11.00000 -1.20000 AFIX 0 C3 1 0.981952 0.535611 0.557259 11.00000 0.02559 0.02400 = 0.01377 -0.00009 0.00504 0.01012 HKLF 4 REM 2_a.res in P-1 REM wR2 = 0.0721, GooF = S = 1.093, Restrained GooF = 1.093 for all data REM R1 = 0.0275 for 1283 Fo > 4sig(Fo) and 0.0278 for all 1295 data REM 109 parameters refined using 0 restraints END WGHT 0.0447 0.3917 REM Instructions for potential hydrogen bonds EQIV $8 x+1, y, z HTAB C2 O2_$8 EQIV $6 x, y+1, z HTAB C5 O4_$6 REM Highest difference peak 0.639, deepest hole -0.813, 1-sigma level 0.148 Q1 1 0.5354 0.3951 0.9267 11.00000 0.05 0.64 Q2 1 0.3070 0.1907 0.9612 11.00000 0.05 0.59 Q3 1 0.6187 0.0923 0.8022 11.00000 0.05 0.58 Q4 1 0.6635 0.1711 0.9213 11.00000 0.05 0.58 Q5 1 0.3812 -0.0903 0.8408 11.00000 0.05 0.55 Q6 1 0.9988 0.7137 0.8406 11.00000 0.05 0.54 Q7 1 0.2509 0.1253 0.8420 11.00000 0.05 0.53 Q8 1 0.1905 0.0008 0.9131 11.00000 0.05 0.50 Q9 1 0.8111 0.5452 0.8728 11.00000 0.05 0.47 Q10 1 0.6541 -0.2446 0.8724 11.00000 0.05 0.46 REM The information below was added by Olex2. REM REM R1 = 0.0275 for 1283 Fo > 4sig(Fo) and 0.0278 for all 2864 data REM 109 parameters refined using n/a restraints REM Highest difference peak 0.64, deepest hole -0.81 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0278 REM R1_gt = 0.0275 REM wR_ref = 0.0721 REM GOOF = 1.093 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 2864 REM Reflections_gt = 1283 REM Parameters = 109 REM Hole = -0.81 REM Peak = 0.64 REM Flack = n/a ; _cod_data_source_file yv5021sup1.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 2312705--2312708.cif.' _cod_original_cell_volume 374.443(14) _cod_original_formula_sum 'C10 H9 Cu2 Mo2 N2 O8.50' _cod_database_code 2312706 _cod_database_fobs_code 2312706 _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. ; _shelx_estimated_absorpt_t_max 0.100 _shelx_estimated_absorpt_t_min 0.087 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C4(H4), C5(H5) ; _smtbx_masks_special_details ; A solvent mask was calculated and 5 electrons were found in a volume of 19\%A^3^ in 1 void per unit cell. This is consistent with the presence of 0.25[H2O] per Asymmetric Unit which account for 5 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; -6 -1 1 -0.0324 -0.6703 -6 -1 2 0.0393 0.5378 -6 -1 3 0.0008 -0.3132 -6 -1 4 -0.0789 0.0580 -6 -1 5 0.1671 0.1623 -6 0 1 -0.0614 -0.5698 -6 0 2 0.0705 0.4260 -6 0 3 -0.0274 -0.1955 -6 0 4 -0.0497 -0.0474 -6 0 5 0.1244 0.2270 -6 0 6 -0.1610 -0.2949 -6 0 7 0.1427 0.2471 -6 1 1 -0.1126 0.1921 -6 1 2 0.1231 -0.2252 -6 1 3 -0.0791 0.2525 -6 1 4 0.0063 -0.2479 -6 1 5 0.0539 0.1895 -6 1 6 -0.0679 -0.0740 -6 1 7 0.0282 -0.0778 -6 1 8 0.0435 0.2257 -6 2 1 -0.1784 0.8784 -6 2 2 0.1804 -0.7823 -6 2 3 -0.1213 0.5820 -6 2 4 0.0316 -0.3191 -6 2 5 0.0432 0.0446 -6 2 6 -0.0689 0.1945 -6 2 7 0.0408 -0.3642 -6 2 8 0.0155 0.4481 -6 3 1 -0.2848 0.7656 -6 3 2 0.2785 -0.6364 -6 3 3 -0.1995 0.3911 -6 3 4 0.0808 -0.0989 -6 3 5 0.0291 -0.1630 -6 3 6 -0.0923 0.3367 -6 3 7 0.1002 -0.4006 -6 3 8 -0.0735 0.3702 -6 4 1 -0.3513 0.0145 -6 4 2 0.3493 0.0528 -6 4 3 -0.2715 -0.1569 -6 4 4 0.1481 0.2586 -6 4 5 -0.0248 -0.3164 -6 4 6 -0.0613 0.3056 -6 4 7 0.0974 -0.2302 -6 5 1 -0.2345 -0.6089 -6 5 2 0.2443 0.6001 -6 5 3 -0.1986 -0.5354 -6 5 4 0.1172 0.4294 -5 -2 1 0.2377 0.3558 -5 -2 2 -0.2222 -0.3161 -5 -2 3 0.1345 0.2387 -5 -2 4 0.0006 -0.1325 -5 -2 5 -0.1420 0.0098 -5 -2 6 0.2492 0.1130 -5 -2 7 -0.2976 -0.2160 -5 -2 8 0.2849 0.2799 -5 -1 1 0.3169 0.9892 -5 -1 2 -0.2479 -0.8206 -5 -1 3 0.1145 0.5361 -5 -1 4 0.0453 -0.2114 -5 -1 5 -0.1819 -0.0742 -5 -1 6 0.2562 0.2625 -5 -1 7 -0.2558 -0.3316 -5 -1 8 0.1970 0.2971 -5 -1 9 -0.1138 -0.2008 -5 -1 10 0.0403 0.0918 -5 0 1 0.3999 0.7769 -5 0 2 -0.3268 -0.6122 -5 0 3 0.1948 0.3452 -5 0 4 -0.0485 -0.0616 -5 0 5 -0.0591 -0.1518 -5 0 6 0.0925 0.2390 -5 0 7 -0.0512 -0.1946 -5 0 8 -0.0317 0.0610 -5 0 9 0.1081 0.0922 -5 0 10 -0.1393 -0.1991 -5 0 11 0.1136 0.2234 -5 1 1 0.5041 -0.2564 -5 1 2 -0.4495 0.2717 -5 1 3 0.3223 -0.2783 -5 1 4 -0.1707 0.2551 -5 1 5 0.0551 -0.1830 -5 1 6 -0.0166 0.0581 -5 1 7 0.0557 0.1015 -5 1 8 -0.1340 -0.2589 -5 1 9 0.1970 0.3708 -5 1 10 -0.2043 -0.4051 -5 1 11 0.1489 0.3548 -5 2 1 0.6111 -1.1187 -5 2 2 -0.5487 0.9795 -5 2 3 0.3942 -0.7214 -5 2 4 -0.2008 0.4040 -5 2 5 0.0386 -0.0927 -5 2 6 0.0414 -0.1602 -5 2 7 -0.0317 0.3262 -5 2 8 -0.0322 -0.4016 -5 2 9 0.0959 0.4013 -5 2 10 -0.1175 -0.3489 -5 2 11 0.0878 0.2689 -5 3 1 0.6655 -0.9848 -5 3 2 -0.5805 0.8152 -5 3 3 0.4002 -0.5155 -5 3 4 -0.1788 0.1730 -5 3 5 -0.0137 0.1192 -5 3 6 0.1252 -0.2956 -5 3 7 -0.1447 0.3387 -5 3 8 0.1010 -0.2777 -5 3 9 -0.0410 0.1687 -5 3 10 0.0022 -0.0686 -5 4 1 0.5851 -0.0689 -5 4 2 -0.4994 -0.0131 -5 4 3 0.3407 0.1361 -5 4 4 -0.1523 -0.2542 -5 4 5 -0.0128 0.3187 -5 4 6 0.1163 -0.2992 -5 4 7 -0.1498 0.1981 -5 4 8 0.1324 -0.0498 -5 4 9 -0.0948 -0.0937 -5 5 1 0.3280 0.7522 -5 5 2 -0.2683 -0.7230 -5 5 3 0.1764 0.6292 -5 5 4 -0.0745 -0.4950 -5 5 5 -0.0126 0.3441 -5 5 6 0.0688 -0.1935 -5 5 7 -0.0921 0.0544 -5 6 1 0.0135 0.8924 -5 6 2 0.0113 -0.8013 -5 6 3 -0.0297 0.6018 -5 6 4 0.0403 -0.3658 -4 -4 1 -0.2032 0.6918 -4 -4 2 0.2525 -0.5346 -4 -4 3 -0.2446 0.2916 -4 -4 4 0.1947 -0.0457 -4 -4 5 -0.1285 -0.1242 -4 -3 1 -0.3927 0.5334 -4 -3 2 0.3954 -0.3964 -4 -3 3 -0.3240 0.1933 -4 -3 4 0.2078 0.0000 -4 -3 5 -0.0849 -0.1140 -4 -3 6 -0.0138 0.1157 -4 -3 7 0.0745 -0.0210 -4 -3 8 -0.0994 -0.1155 -4 -3 9 0.0998 0.2283 -4 -2 1 -0.4617 -0.2904 -4 -2 2 0.3654 0.2772 -4 -2 3 -0.2226 -0.2397 -4 -2 4 0.0718 0.1746 -4 -2 5 0.0490 -0.0833 -4 -2 6 -0.1187 -0.0238 -4 -2 7 0.1387 0.1266 -4 -2 8 -0.1278 -0.2022 -4 -2 9 0.1086 0.2338 -4 -2 10 -0.0955 -0.2184 -4 -2 11 0.0899 0.1672 -4 -1 1 -0.4053 -1.0801 -4 -1 2 0.2931 0.9137 -4 -1 3 -0.1614 -0.6309 -4 -1 4 0.0445 0.3091 -4 -1 5 0.0262 -0.0283 -4 -1 6 -0.0387 -0.1543 -4 -1 7 0.0069 0.2204 -4 -1 8 0.0372 -0.1910 -4 -1 9 -0.0601 0.1126 -4 -1 10 0.0446 -0.0352 -4 -1 11 0.0040 -0.0081 -4 -1 12 -0.0632 0.0100 -4 0 1 -0.4641 -0.9750 -4 0 2 0.4276 0.8029 -4 0 3 -0.3449 -0.5125 -4 0 4 0.2466 0.1932 -4 0 5 -0.1734 0.0625 -4 0 6 0.1514 -0.1925 -4 0 7 -0.1765 0.1859 -4 0 8 0.2166 -0.0818 -4 0 9 -0.2311 -0.0522 -4 0 10 0.1944 0.1512 -4 0 11 -0.1098 -0.1792 -4 0 12 0.0057 0.1396 -4 0 13 0.0812 -0.0659 -4 1 1 -0.6878 0.0209 -4 1 2 0.6862 -0.0459 -4 1 3 -0.5816 0.0867 -4 1 4 0.4172 -0.1242 -4 1 5 -0.2616 0.1359 -4 1 6 0.1705 -0.1064 -4 1 7 -0.1580 0.0359 -4 1 8 0.1941 0.0584 -4 1 9 -0.2269 -0.1488 -4 1 10 0.2149 0.2089 -4 1 11 -0.1488 -0.2245 -4 1 12 0.0524 0.1990 -4 1 13 0.0355 -0.1493 -4 2 1 -0.8181 0.9916 -4 2 2 0.7523 -0.8569 -4 2 3 -0.5650 0.6188 -4 2 4 0.3188 -0.3461 -4 2 5 -0.1008 0.1072 -4 2 6 -0.0219 0.0532 -4 2 7 0.0338 -0.1256 -4 2 8 0.0287 0.1315 -4 2 9 -0.1028 -0.1080 -4 2 10 0.1364 0.0888 -4 2 11 -0.1124 -0.0911 -4 2 12 0.0494 0.1115 -4 2 13 0.0162 -0.1333 -4 3 1 -0.7138 1.0890 -4 3 2 0.5692 -0.9143 -4 3 3 -0.3433 0.6031 -4 3 4 0.0998 -0.2529 -4 3 5 0.0880 -0.0337 -4 3 6 -0.1736 0.1879 -4 3 7 0.1566 -0.1969 -4 3 8 -0.0780 0.1024 -4 3 9 -0.0066 0.0237 -4 3 10 0.0553 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0.0004 4 1 5 -0.3119 -0.1861 4 1 6 0.2115 0.2388 4 1 7 -0.1005 -0.1773 4 1 8 -0.0008 0.0536 4 1 9 0.0701 0.0705 4 1 10 -0.0953 -0.1474 4 2 0 0.4888 -0.2808 4 2 1 -0.4487 0.2461 4 2 2 0.3656 -0.1838 4 2 3 -0.2723 0.0980 4 2 4 0.1951 -0.0043 4 2 5 -0.1449 -0.0729 4 2 6 0.1164 0.1098 4 2 7 -0.0963 -0.0951 4 2 8 0.0730 0.0374 4 3 0 0.3111 0.5562 4 3 1 -0.1753 -0.4637 4 3 2 0.0317 0.2990 4 3 3 0.0713 -0.1261 4 3 4 -0.1034 -0.0007 4 3 5 0.0654 0.0585 4 4 0 0.1021 0.7105 5 -6 0 -0.0427 0.8351 5 -6 1 0.0742 -0.6417 5 -6 2 -0.1033 0.3741 5 -6 3 0.1227 -0.1178 5 -6 4 -0.1239 -0.0545 5 -6 5 0.1016 0.1108 5 -5 0 -0.3461 0.7021 5 -5 1 0.3289 -0.5761 5 -5 2 -0.2915 0.3976 5 -5 3 0.2479 -0.2041 5 -5 4 -0.2034 0.0355 5 -5 5 0.1554 0.0780 5 -5 6 -0.1008 -0.1243 5 -5 7 0.0445 0.1104 5 -5 8 0.0004 -0.0576 5 -4 0 -0.5846 -0.0869 5 -4 1 0.5183 0.0491 5 -4 2 -0.4256 0.0117 5 -4 3 0.3416 -0.0549 5 -4 4 -0.2801 0.0528 5 -4 5 0.2322 -0.0037 5 -4 6 -0.1808 -0.0686 5 -4 7 0.1175 0.1278 5 -4 8 -0.0519 -0.1441 5 -4 9 0.0051 0.1094 5 -3 0 -0.6432 -0.9765 5 -3 1 0.5460 0.8007 5 -3 2 -0.4286 -0.5211 5 -3 3 0.3364 0.2278 5 -3 4 -0.2828 -0.0019 5 -3 5 0.2490 -0.1145 5 -3 6 -0.2049 0.1277 5 -3 7 0.1343 -0.0811 5 -3 8 -0.0484 0.0284 5 -3 9 -0.0222 -0.0072 5 -3 10 0.0491 0.0251 5 -2 0 -0.5714 -1.1046 5 -2 1 0.4641 0.9411 5 -2 2 -0.3452 -0.6701 5 -2 3 0.2581 0.3576 5 -2 4 -0.2127 -0.0713 5 -2 5 0.1866 -0.1402 5 -2 6 -0.1474 0.2585 5 -2 7 0.0791 -0.2948 5 -2 8 0.0053 0.2766 5 -2 9 -0.0727 -0.2336 5 -2 10 0.0935 0.1857 5 -1 0 -0.4743 -0.2451 5 -1 1 0.3864 0.2362 5 -1 2 -0.2858 -0.2167 5 -1 3 0.2095 0.1713 5 -1 4 -0.1668 -0.0917 5 -1 5 0.1411 -0.0168 5 -1 6 -0.1070 0.1348 5 -1 7 0.0520 -0.2352 5 -1 8 0.0141 0.2929 5 -1 9 -0.0661 -0.2943 5 0 0 -0.3991 0.7874 5 0 1 0.3423 -0.6448 5 0 2 -0.2662 0.4013 5 0 3 0.2040 -0.1393 5 0 4 -0.1694 -0.0608 5 0 5 0.1536 0.1498 5 0 6 -0.1372 -0.1251 5 0 7 0.1062 0.0257 5 0 8 -0.0611 0.0881 5 1 0 -0.3119 0.9951 5 1 1 0.2537 -0.8367 5 1 2 -0.1808 0.5598 5 1 3 0.1294 -0.2425 5 1 4 -0.1161 -0.0312 5 1 5 0.1334 0.1992 5 1 6 -0.1579 -0.2407 5 1 7 0.1655 0.1787 5 2 0 -0.1846 0.3510 5 2 1 0.0935 -0.2993 5 2 2 -0.0080 0.2067 5 2 3 -0.0352 -0.0902 5 2 4 0.0224 -0.0235 6 -5 0 0.1725 -0.5545 6 -5 1 -0.0837 0.4411 6 -5 2 0.0027 -0.2852 6 -5 3 0.0440 0.1137 6 -5 4 -0.0495 0.0419 6 -4 0 0.2794 0.0261 6 -4 1 -0.1669 0.0086 6 -4 2 0.0609 -0.0576 6 -4 3 0.0022 0.0840 6 -4 4 -0.0129 -0.0646 6 -4 5 -0.0116 0.0024 6 -4 6 0.0421 0.0760 6 -3 0 0.2200 0.7439 6 -3 1 -0.1184 -0.5847 6 -3 2 0.0280 0.3441 6 -3 3 0.0166 -0.0982 6 -3 4 -0.0104 -0.0866 6 -3 5 -0.0235 0.1767 6 -3 6 0.0519 -0.1789 6 -3 7 -0.0528 0.1299 6 -2 0 0.1170 0.8495 6 -2 1 -0.0290 -0.7032 6 -2 2 -0.0419 0.4742 6 -2 3 0.0656 -0.2142 6 -2 4 -0.0414 -0.0231 6 -2 5 -0.0051 0.1972 6 -2 6 0.0402 -0.2898 6 -2 7 -0.0428 0.3063 6 -1 0 0.0523 0.1704 6 -1 1 0.0257 -0.1603 6 -1 2 -0.0807 0.1480 6 -1 3 0.0862 -0.1156 6 -1 4 -0.0437 0.0527 6 -1 5 -0.0202 0.0349 6 -1 6 0.0713 -0.1262 6 0 0 0.0102 -0.5825 6 0 1 0.0505 0.4672 6 0 2 -0.0832 -0.2709 6 0 3 0.0657 0.0645 6 0 4 -0.0030 0.0863 6 1 0 -0.0072 -0.6742 6 1 1 0.0491 0.5520 0 0 0 0.0 0.0 ; _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 0.45736(5) 0.15076(5) 0.87971(2) 0.01195(14) Uani 1 1 d . . . . . Cu1 Cu 0.87732(10) 0.76837(10) 0.92378(4) 0.01341(17) Uani 1 1 d . . . . . O1 O 0.7047(5) 0.4246(5) 0.9441(2) 0.0196(6) Uani 1 1 d . . . . . O2 O 0.4293(6) 0.1713(6) 0.7440(2) 0.0264(7) Uani 1 1 d . . . . . O3 O 0.1370(5) 0.1072(5) 0.9250(2) 0.0147(5) Uani 1 1 d . . . . . O4 O 0.5412(5) -0.1102(5) 0.8924(2) 0.0204(6) Uani 1 1 d . . . . . N1 N 0.9138(6) 0.6691(6) 0.7714(3) 0.0176(7) Uani 1 1 d . . . . . C1 C 1.0403(8) 0.5156(8) 0.7479(3) 0.0225(9) Uani 1 1 d . . . . . H1 H 1.104975 0.452815 0.804261 0.027 Uiso 1 1 calc R U . . . C2 C 1.0784(9) 0.4469(9) 0.6423(3) 0.0260(9) Uani 1 1 d . . . . . H2 H 1.168872 0.340966 0.628851 0.031 Uiso 1 1 calc R U . . . C4 C 0.8472(10) 0.6925(10) 0.5830(4) 0.0335(11) Uani 1 1 d . . . . . H4 H 0.777206 0.755554 0.528287 0.040 Uiso 1 1 calc R U . . . C5 C 0.8182(10) 0.7534(9) 0.6893(4) 0.0286(10) Uani 1 1 d . . . . . H5 H 0.727754 0.858390 0.704943 0.034 Uiso 1 1 calc R U . . . C3 C 0.9820(8) 0.5356(8) 0.5573(3) 0.0208(9) Uani 1 1 d . . . . . 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 0.0100(2) 0.0107(2) 0.0157(2) 0.00196(12) 0.00422(12) 0.00380(14) Cu1 0.0149(3) 0.0108(3) 0.0123(3) -0.0009(2) 0.0058(2) 0.0018(2) O1 0.0199(14) 0.0139(14) 0.0230(15) 0.0023(11) 0.0075(11) 0.0026(11) O2 0.0232(15) 0.0343(18) 0.0226(16) 0.0085(13) 0.0059(12) 0.0094(14) O3 0.0138(13) 0.0146(13) 0.0148(13) 0.0008(10) 0.0041(10) 0.0039(11) O4 0.0166(14) 0.0185(15) 0.0285(15) 0.0014(12) 0.0027(11) 0.0098(12) N1 0.0212(17) 0.0134(16) 0.0151(16) -0.0004(12) 0.0061(13) 0.0020(14) C1 0.029(2) 0.026(2) 0.017(2) 0.0030(16) 0.0044(16) 0.0148(19) C2 0.037(2) 0.033(2) 0.017(2) 0.0016(17) 0.0060(17) 0.023(2) C4 0.054(3) 0.046(3) 0.016(2) 0.007(2) 0.008(2) 0.036(3) C5 0.043(3) 0.032(2) 0.022(2) 0.0017(18) 0.0103(19) 0.027(2) C3 0.026(2) 0.024(2) 0.014(2) -0.0001(15) 0.0050(15) 0.0101(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 1 4418.83 105.69 0 0 1 4539.79 105.33 0 0 -2 364.03 10.7 0 0 2 373.8 10.43 0 0 2 378.49 11.01 0 0 3 566.67 16.3 0 0 3 527.71 15.53 0 0 -3 552.1 15.9 0 0 4 1615.84 42.54 0 0 5 4649.75 114.67 0 0 6 3947.28 97.72 0 0 -6 3777.17 96.13 0 0 -7 154.65 9.35 0 0 -7 149.19 8.37 0 0 -7 153.22 9.73 0 0 -8 266.43 14.26 0 0 9 567.9 21.49 0 0 -9 579.01 24.31 0 0 -10 10.54 2.98 0 0 -10 9.72 3.02 0 0 10 12.68 2.73 0 0 11 22.19 3.68 0 0 12 46.4 5.24 0 0 13 70.52 5.95 0 0 14 7.93 1.72 0 0 15 104.26 5.47 0 -1 15 813.99 23.7 0 -1 15 881.26 24.37 0 -1 14 344.88 13.63 0 -1 14 338.87 13.99 0 -1 13 5.41 1.75 0 -1 12 737.84 26.92 0 -1 11 1078.51 35.1 0 1 -11 1047.68 37.81 0 1 -10 230.56 14.26 0 1 -10 237.65 16.29 0 1 -9 523.36 22.1 0 1 -9 506.16 21.26 0 1 -9 489.18 24.83 0 1 -8 150.98 10.09 0 1 -8 158.18 12.68 0 1 -8 163.78 10.12 0 1 -8 163.65 10.31 0 1 -7 1084.39 34.38 0 1 -7 1028.53 38.95 0 1 -7 1152.02 34.03 0 1 -7 1081.53 34.43 0 1 -6 598.5 19.63 0 -1 6 609.55 20.95 0 -1 5 49.01 4.05 0 1 -5 36.52 3.23 0 -1 4 594.92 18.7 0 1 -4 609.57 17.8 0 -1 3 731.84 20.27 0 1 -3 693.22 19.24 0 -1 2 345.03 10.18 0 -1 1 1444.87 34.37 0 1 -1 1409.58 34.15 0 -1 0 511.43 12.77 0 -1 0 506.79 12.36 0 1 1 2267.69 53.67 0 -1 -1 2218.02 53.57 0 -1 -2 927.69 24.26 0 1 2 944.75 24.43 0 -1 -3 780.59 21.55 0 -1 -4 2479.75 62.33 0 -1 -5 5167.4 126.04 0 -1 -6 1534.12 44.59 0 -1 -6 1475.66 41.29 0 1 7 103.82 6.86 0 -1 -7 96.57 8.1 0 -1 -7 108.15 8.9 0 -1 -8 847.42 31.53 0 1 8 822 27.3 0 1 9 2517.81 68.2 0 -1 -9 2521.44 72.83 0 -1 -10 1920.25 58.28 0 1 10 1898.36 54.14 0 1 11 531.04 20.5 0 1 12 33.5 4.49 0 1 13 311.32 14.03 0 1 14 780.66 24.15 0 -2 15 63.2 4.42 0 -2 15 75.64 4.51 0 -2 14 120.09 6.17 0 -2 14 126.03 7.42 0 -2 13 6.32 1.88 0 -2 12 163.59 10.33 0 2 -11 298.92 15.94 0 2 -11 306.23 19.19 0 2 -10 1700.58 51.74 0 2 -10 1589.22 50.32 0 2 -9 433.56 19.51 0 2 -9 439.65 25.21 0 2 -9 448.86 19.82 0 2 -9 479.09 20.33 0 -2 8 74.76 8.17 0 2 -8 75.55 6.96 0 2 -8 73.49 6.7 0 2 -8 80.75 7.09 0 2 -8 76.54 9.69 0 2 -7 1887.44 62.17 0 -2 7 1856.25 56.45 0 2 -7 1865.31 55.02 0 2 -7 2043.32 54.57 0 -2 6 3769.93 95.23 0 2 -6 3789.03 94.93 0 2 -6 3622.26 93.36 0 2 -6 3638.71 101.78 0 -2 6 3749.98 96.35 0 -2 5 1740.51 49 0 2 -5 1682.74 45.01 0 -2 5 1710.86 46.78 0 2 -4 1032.03 28.66 0 -2 4 1096.76 30.36 0 -2 3 109.42 5.48 0 2 -3 104.88 4.61 0 -2 2 1669.58 42.21 0 2 -2 1693.92 41.28 0 -2 1 4722.04 112.48 0 -2 1 4803.74 112.85 0 -2 0 1601.12 38.07 0 -2 -1 18.77 0.93 0 -2 -1 16.87 1.1 0 -2 -2 836.34 20.75 0 2 2 760.26 20.92 0 2 3 363.7 12.25 0 -2 -3 367.37 11.29 0 -2 -4 101.5 5.13 0 -2 -5 214.46 9.01 0 -2 -5 228.37 13.25 0 -2 -5 220.12 10.75 0 -2 -5 231.96 11.54 0 -2 -6 169.44 11.71 0 -2 -6 166.59 9.83 0 -2 -6 157.59 9.32 0 -2 -7 465.37 18.78 0 -2 -7 477.45 21.82 0 -2 -8 3.47 1.59 0 -2 -8 1.01 0.9 0 -2 -8 4.35 2.18 0 -2 -9 193.62 13.08 0 2 9 188.73 11.61 0 2 10 359 16.96 0 2 11 367.91 16.67 0 2 12 4.77 1.6 0 2 13 148.44 7.91 0 -2 -14 288.36 10.47 0 -3 14 97.88 5.76 0 -3 13 526.67 19 0 -3 12 627.14 23.06 0 3 -11 86.05 9.76 0 -3 10 81.56 8.6 0 3 -10 72.54 9.83 0 3 -9 58.56 6.5 0 -3 9 43.72 6.68 0 3 -9 47.83 8.38 0 3 -8 223.17 17.64 0 -3 8 222.91 14.69 0 3 -8 202.93 12.1 0 3 -8 238.45 13.41 0 3 -7 47.68 7.37 0 -3 7 48.86 6.01 0 3 -7 49.45 5.51 0 -3 6 217.36 12.29 0 3 -6 218.28 15.04 0 3 -5 1015.05 32.43 0 -3 5 1042.32 33.27 0 -3 4 25.87 3.43 0 -3 3 366.49 14.75 0 -3 2 1348.53 38.63 0 -3 1 4737.01 117.45 0 -3 0 3597.3 94.07 0 -3 0 3691.14 93.04 0 -3 -1 248.82 11.72 0 -3 -1 211.49 11.68 0 -3 -1 212.75 10.39 0 -3 -1 243.35 10.99 0 -3 -2 613.62 21.17 0 -3 -2 565.98 22.8 0 -3 -2 625.5 22.51 0 -3 -3 3252.18 84.13 0 -3 -3 3155.21 86.66 0 -3 -4 4991.97 125.2 0 -3 -4 4726.84 123.53 0 -3 -4 4886.9 127.09 0 -3 -5 2459.44 69.83 0 -3 -5 2523.06 71.58 0 -3 -5 2604.62 74.28 0 -3 -6 408.92 18.81 0 -3 -6 439.7 21.67 0 -3 -6 440.5 20.31 0 -3 -7 250.98 15.49 0 -3 -7 209.22 12.6 0 3 7 232.11 13.06 0 -3 -7 240.3 14.22 0 -3 -8 1113.94 38.06 0 3 8 1166.97 37.19 0 -3 -8 1235.32 40.36 0 3 9 959.01 31.73 0 -3 -9 884.06 31.55 0 -3 -9 974.02 33.53 0 3 10 153.39 9.34 0 3 11 40.61 4.02 0 -3 -12 27.78 3.42 0 -4 13 276.62 10.05 0 -4 12 831.95 25.39 0 4 -11 733.43 31.32 0 -4 11 791.42 25.28 0 -4 10 269.1 16.05 0 4 -10 237.84 18.08 0 -4 9 30.21 5.62 0 4 -9 40.97 7.86 0 4 -8 1113.16 47.09 0 -4 8 1115.3 41.01 0 4 -8 1106.35 36.57 0 4 -7 1560.49 58.97 0 -4 7 1663.98 52.23 0 -4 6 381.16 19.05 0 4 -6 397.88 22.88 0 -4 5 5.91 2.25 0 4 -5 2.94 2.06 0 -4 4 459 20.11 0 -4 3 843.61 29.75 0 -4 2 366.88 16.99 0 -4 2 421.67 18.06 0 -4 1 13.22 2.89 0 -4 1 15.89 3.13 0 -4 0 190.68 10.96 0 -4 0 202.55 12.32 0 -4 -1 1102.9 36.37 0 -4 -1 1018.73 34.79 0 -4 -1 1148.39 38.1 0 -4 -2 95.61 8.12 0 -4 -2 81.26 8.25 0 -4 -2 82.95 8.64 0 -4 -2 89.17 7.88 0 -4 -3 229.83 15.37 0 -4 -3 243.74 15.1 0 -4 -3 233.02 13.85 0 -4 -3 217.47 14.06 0 -4 -4 743.73 31.08 0 -4 -4 686.6 29.65 0 -4 -4 682.21 27.59 0 -4 -5 563.18 26.26 0 -4 -5 538.09 24.01 0 -4 -5 602.56 27.91 0 -4 -6 76.41 8.3 0 -4 -6 63.34 6.77 0 -4 -6 64.33 8.52 0 -4 -7 22.95 4.3 0 -4 -7 25.57 4.68 0 -4 -7 22.05 4.89 0 -4 -8 910.09 30.91 0 -4 -8 910.59 34.28 0 -4 -8 823.49 30.64 0 -4 -9 1040.61 32.79 0 -4 -9 1101.27 36.3 0 -4 -10 554.66 20.06 0 -4 -11 4.67 1.2 0 5 -10 93.53 8.95 0 -5 9 20.66 4.17 0 5 -9 17.6 4.58 0 -5 8 233.58 15.06 0 5 -8 247.25 18.54 0 -5 7 921.3 34.77 0 5 -7 883.93 39.86 0 -5 6 982.77 36.43 0 5 -6 967.29 41.57 0 5 -5 118.95 12.18 0 -5 5 145.66 11.19 0 -5 4 204.23 13.34 0 -5 3 1452.46 46.76 0 -5 2 1874.55 55.83 0 -5 2 1719.53 53.68 0 -5 1 1139.61 39.22 0 -5 0 13.94 3.56 0 -5 -1 397.8 21.05 0 -5 -1 379.49 19.73 0 -5 -2 1076.39 39.62 0 -5 -2 1037.5 37.46 0 -5 -3 744.33 30.36 0 -5 -3 801.29 33.03 0 -5 -3 760.33 30.02 0 -5 -4 227.88 15.41 0 -5 -4 208.11 14.24 0 -5 -4 212.37 13.51 0 -5 -5 4.94 1.97 0 -5 -5 3.16 1.92 0 -5 -6 556.1 22.6 0 -5 -6 544.51 22.27 0 -5 -7 189.35 10.78 0 -5 -7 196.29 11.02 0 -5 -8 12.56 2.06 0 -5 -8 11.17 2.03 0 6 -8 344.99 17.15 0 -6 8 373.55 15.44 0 -6 7 103.92 8.31 0 6 -7 130.87 10.82 0 6 -6 24.54 4.93 0 -6 6 25.9 4.23 0 6 -5 90.19 9.66 0 -6 5 98.13 8.35 0 6 -4 6.84 2.83 0 -6 4 7.69 2.57 0 -6 3 2.58 1.71 0 6 -3 3.88 2.35 0 6 -2 130.9 11.71 0 -6 2 123.4 9.91 0 -6 1 187.89 11.76 0 -6 0 89.89 8.35 0 -6 0 100.13 8.89 0 -6 -1 95.8 8.54 0 -6 -1 103.31 9.24 0 -6 -2 845.32 31.01 0 -6 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37.09 5.44 4 -4 6 285.84 16 4 -4 6 301.92 16.79 4 -4 7 104.78 8.3 -4 4 -7 118.72 9.77 4 -4 7 111.15 9.49 4 -4 8 12.68 3.02 4 -4 8 12.14 2.39 -4 4 -8 12.24 2.97 -4 4 -9 113.51 8.21 4 -4 9 107.52 8.23 -4 4 -10 78.24 5.92 4 -4 10 76.12 6.05 4 -4 11 32.05 3.11 4 -3 -12 170.22 8.61 4 -3 -11 107.13 8.18 4 -3 -10 28.86 4.84 4 -3 -9 118.75 10.88 4 -3 -8 130.26 11.87 4 -3 -7 22.8 4.97 4 -3 -6 780.66 32.52 4 -3 -5 146.09 11.34 4 -3 -4 6.27 2.55 4 -3 -4 4.58 1.84 4 -3 -3 430.96 22.89 4 -3 -2 1460.34 43.1 4 -3 -2 1476.14 51.16 4 -3 -1 2090.07 60 4 -3 -1 2255.84 68.57 4 -3 -1 2212.22 60.81 4 -3 0 589.57 22.95 4 -3 0 642.33 28.96 4 -3 0 643.49 24.03 4 -3 1 39.9 4.99 4 -3 1 56.54 6.03 4 -3 2 1114.95 36.5 4 -3 2 1078.16 41.13 4 -3 2 1117.42 37.73 4 -3 3 3471.62 93.83 4 -3 3 3371.2 98.8 4 -3 3 3527.32 94.98 4 -3 4 1436.94 46.62 4 -3 4 1398.66 48.8 4 -3 4 1489.68 48.07 4 -3 5 243.3 15.39 4 -3 5 263.69 16.13 4 -3 6 124.28 10.08 -4 3 -6 126.47 10.43 4 -3 6 128.65 11.28 4 -3 7 1062.35 36.15 -4 3 -7 1120.74 37.91 4 -3 7 1049.12 38.87 4 -3 8 915.36 30.2 -4 3 -8 895.96 32.71 -4 3 -9 475.16 19.82 4 -3 9 442.44 20.57 4 -3 10 1.77 1.23 -4 3 -10 1.92 1.14 4 -3 11 122.2 7.51 4 -3 12 205.62 8.29 4 -2 -12 890.62 30.38 4 -2 -11 329.61 17.58 4 -2 -11 309.65 14.49 4 -2 -10 19.13 3.68 4 -2 -10 19.34 4.42 4 -2 -9 1280.48 47.42 4 -2 -9 1310.74 43.39 4 -2 -8 1972.98 63.8 4 -2 -8 1863.26 59.29 4 -2 -7 523.02 26.13 4 -2 -7 504.06 23.85 4 -2 -6 444.14 17.75 4 -2 -6 450.53 22.78 4 -2 -6 413.44 20.98 4 -2 -5 115.13 8.04 4 -2 -5 108.89 9.58 4 -2 -4 917.06 30.18 4 -2 -4 885.13 32.22 4 -2 -3 1307.43 40.53 4 -2 -3 1385.26 45.77 4 -2 -2 312.43 17.75 4 -2 -2 295.48 14.67 4 -2 -1 257.56 16.1 4 -2 -1 236.5 13.06 4 -2 0 329.59 18.48 4 -2 0 296 15.27 4 -2 1 81.95 8.71 4 -2 1 90.16 7.95 4 -2 2 171.18 11.78 4 -2 3 267.1 15.74 4 -2 3 203.15 13.58 4 -2 4 810.01 31.15 -4 2 -4 751.52 28.77 4 -2 5 484.24 22.68 -4 2 -5 508.91 22.05 4 -2 5 508.98 24.06 4 -2 6 5.73 2.51 4 -2 6 9.92 2.77 -4 2 -6 6.24 2.31 4 -2 7 816.61 29.39 -4 2 -7 792.7 29.71 4 -2 7 837.41 33.07 4 -2 8 1592.56 47.75 -4 2 -8 1563.22 48.68 4 -2 8 1707.32 52.29 -4 2 -9 583.87 22.36 4 -2 9 602.13 24.71 4 -2 10 114.78 8.38 4 -2 11 29.75 3.48 4 -1 -13 3.22 1.29 4 -1 -12 42.89 5.41 4 -1 -12 45.86 4.99 4 -1 -11 96.71 9.49 4 -1 -11 104.24 8.81 4 -1 -10 80.47 9.27 4 -1 -10 79.41 8.38 4 -1 -9 20.98 4.66 4 -1 -9 29.59 5.93 4 -1 -8 382.75 17.1 4 -1 -8 344.12 21.87 4 -1 -8 381.79 21.41 4 -1 -7 1506.95 45.75 4 -1 -6 91.45 7.75 4 -1 -6 96.77 9.56 4 -1 -5 178.44 11.2 4 -1 -5 182.16 13.02 4 -1 -4 981.61 33.31 4 -1 -4 978.49 35.58 4 -1 -3 1643.77 49.24 4 -1 -3 1595.41 50.6 4 -1 -2 1244.44 39.8 4 -1 -2 1156.65 35.66 4 -1 -2 1183.46 39.13 4 -1 -2 1175.48 38.61 4 -1 -1 270.65 15.17 4 -1 -1 243.7 12.22 4 -1 -1 256.35 13.97 4 -1 0 938.29 33.46 4 -1 0 870.39 28.57 4 -1 0 871.89 30.91 4 -1 1 2475.21 70.97 4 -1 1 2452.46 68.41 4 -1 1 2438.99 69.83 4 -1 2 1764.46 55.11 4 -1 2 1865.38 55.62 4 -1 3 675.85 27.95 4 -1 4 15.58 3.67 4 -1 4 13.05 3.16 4 -1 5 635.53 25.27 4 -1 5 606.18 27 4 -1 6 927.83 33.51 4 -1 6 943.24 35.5 4 -1 7 326.53 16.18 4 -1 7 295.65 15.24 4 -1 7 301.11 17.33 4 -1 8 27.84 4.66 4 -1 9 66.7 6.52 4 -1 10 81.03 6.2 -4 1 -11 16.05 2.31 4 0 -13 796.99 25.09 4 0 -12 386.3 17.82 4 0 -11 11.83 3.53 4 0 -10 403.06 17.68 4 0 -9 1032.07 34.93 4 0 -8 470.37 20.9 4 0 -8 474.22 20.91 4 0 -7 61.22 8.81 4 0 -7 66.69 6.85 4 0 -7 62.31 8.04 4 0 -6 36.84 6.55 4 0 -6 39 5.25 4 0 -6 32.68 5.65 4 0 -5 35.89 6.12 4 0 -5 45.05 6.44 4 0 -4 20.28 3.79 4 0 -4 21.91 4.4 4 0 -3 38.92 5.14 4 0 -3 39.85 5.65 4 0 -2 759.41 28.83 4 0 -2 773.42 27.32 4 0 -2 778.72 29.6 4 0 -1 248.66 13.91 4 0 -1 244.67 13.2 4 0 -1 240.36 14.29 4 0 -1 259.64 14.49 4 0 0 19.44 3.8 4 0 0 21.85 3.6 4 0 0 19.7 3.89 4 0 0 21.56 3.93 4 0 1 843.11 31 4 0 1 799.35 30.14 4 0 1 816.58 30.73 4 0 2 1762.67 51.89 4 0 2 1723.89 52.14 -4 0 -3 1167.45 36.82 4 0 3 1167.97 40.04 -4 0 -4 150.32 10.65 4 0 4 144.31 10.71 4 0 4 168.02 12.21 -4 0 -5 24.2 4.25 4 0 5 50.02 6.36 -4 0 -6 1102.99 35.84 4 0 6 944.93 35.71 -4 0 -7 1741.95 51.2 4 0 7 1619.43 50.59 -4 0 -8 684.63 24.46 4 0 8 584.72 22.66 -4 0 -9 26.14 3.62 -4 0 -10 197.62 9.54 4 1 -12 111.51 7.83 4 1 -12 133.1 8.2 4 1 -11 8.45 2.04 4 1 -11 11.34 2.73 4 1 -10 467.41 19.62 4 1 -10 493.18 22.46 4 1 -9 1638.42 56.99 4 1 -9 1644.2 50.88 4 1 -9 1741.73 55.34 4 1 -8 1719.24 51.77 4 1 -8 1683.72 55.73 4 1 -8 1598.04 58.17 4 1 -7 363.64 18.08 4 1 -7 345.12 20.18 4 1 -7 329.07 21.88 4 1 -6 128.06 10.03 4 1 -6 131.06 11.79 4 1 -6 129.75 12.97 4 1 -5 1681.48 52.29 4 1 -5 1750.31 55.68 4 1 -5 1577 57.46 4 1 -4 2126.2 63.57 4 1 -4 2195.45 67.19 4 1 -3 1223.11 41.91 4 1 -3 1347.96 44.98 4 1 -2 225.48 13.81 4 1 -2 236.4 14.96 4 1 -1 276.23 15.6 4 1 -1 297.61 17.14 4 1 0 962.51 34.24 4 1 0 869.59 32.62 4 1 0 916.23 34.66 4 1 1 618.61 26 4 1 1 595.6 24.4 4 1 1 592.98 25.87 -4 -1 -2 90.68 7.72 4 1 2 84.53 8.09 4 1 2 91.14 8.69 -4 -1 -3 14.9 3.36 4 1 3 12.77 3.17 -4 -1 -4 318.58 16.54 4 1 4 283.54 15.67 -4 -1 -5 108.35 9.16 -4 -1 -6 34.4 4.88 -4 -1 -7 392.79 17.46 -4 -1 -8 384.56 15.96 -4 -1 -9 48.64 4.19 -4 -1 -9 39.79 3.69 4 1 9 43.09 3.8 -4 -1 -10 1.15 0.6 4 2 -11 129.46 7.19 4 2 -11 112.85 7.06 4 2 -10 93.42 6.96 4 2 -10 87.44 7.2 4 2 -9 5.93 2.39 4 2 -9 5.32 2.1 4 2 -8 290.2 17.88 4 2 -7 307.96 17.71 4 2 -7 299.71 19.08 4 2 -6 13.19 3.95 4 2 -6 12.4 2.96 4 2 -6 7.18 2.77 4 2 -5 204.74 12.94 4 2 -5 189.75 13.71 4 2 -4 578.35 24.16 4 2 -4 547.32 25.65 4 2 -3 691.27 27.27 4 2 -3 626.98 28.25 4 2 -2 228.45 14.05 4 2 -2 208.86 14.3 4 2 -1 116.05 9.72 4 2 -1 124.35 10.73 4 2 0 1766.05 54.91 4 2 0 1802.04 57.19 4 2 1 1720.08 51.34 4 2 1 1705.92 53.17 -4 -2 -2 573.6 22.93 4 2 2 577.94 24.71 4 2 2 600.54 25.73 -4 -2 -3 4.87 2 4 2 3 3.52 1.86 -4 -2 -4 335.34 16.12 4 2 4 312.55 16.2 4 2 4 347.5 17.57 -4 -2 -5 1106.37 35.8 4 2 5 1078.4 35.29 4 2 5 1141.35 37.33 -4 -2 -6 1057.96 33.51 -4 -2 -6 1099.38 34.04 4 2 6 1062.38 32.94 4 2 6 1091.69 35.18 -4 -2 -7 282.18 11.69 4 2 7 251.96 10.75 4 2 7 270.76 12.44 -4 -2 -8 9.66 1.64 -4 -2 -8 10.17 1.67 4 2 8 12.88 1.96 4 3 -9 837.86 25.62 4 3 -8 220.03 10.79 4 3 -8 178.63 9.64 4 3 -7 21.18 3.33 4 3 -7 19.27 3.22 4 3 -6 401.7 17.96 4 3 -5 340.25 16.69 4 3 -4 101.45 8.54 4 3 -3 6.61 2.33 4 3 -2 51.15 6.12 4 3 -1 6.16 2.28 4 3 0 4.12 1.85 -4 -3 -1 191.01 10.21 -4 -3 -1 181.29 10.55 4 3 1 213.93 12.49 -4 -3 -2 284.55 13.13 -4 -3 -2 298.7 14.15 4 3 2 304.61 15.08 -4 -3 -3 85.84 6.29 -4 -3 -3 89.27 6.82 4 3 3 87.19 7.02 -4 -3 -4 26.49 3.19 -4 -3 -4 27.37 3.41 4 3 4 24.51 3.29 -4 -3 -5 307.8 11.73 -4 -3 -5 319.13 12.11 4 3 5 315.68 12.09 5 -6 -2 59.85 4.62 5 -6 -2 73.15 6.15 5 -6 -1 254.18 11.51 5 -6 -1 282.75 13.97 5 -6 0 186.57 9.72 5 -6 0 189.08 11.44 5 -6 1 5.98 1.73 5 -6 1 5.16 1.88 5 -6 2 187 9.83 5 -6 2 197.26 10.83 5 -6 3 205.58 10.54 5 -6 4 115.83 6.71 -5 6 -4 113.46 6.74 -5 6 -5 1.1 0.67 5 -5 -4 548.93 21.51 5 -5 -3 315.14 13.98 5 -5 -3 346.9 17.83 5 -5 -2 4.8 1.7 5 -5 -2 23.8 4.58 5 -5 -1 979.62 32.51 5 -5 -1 1046.62 38.37 5 -5 0 1376.49 42.46 5 -5 0 1410.6 48.49 5 -5 1 691.42 25.57 5 -5 2 111.7 8.68 5 -5 2 119.61 10.28 5 -5 3 93.72 7.81 5 -5 3 94.74 8.61 5 -5 4 617.14 24.12 5 -5 5 805.87 26.74 -5 5 -5 766.38 26.63 5 -5 6 229.36 10.52 -5 5 -6 219.43 10.76 5 -5 7 1.83 0.72 -5 5 -7 1.6 0.86 5 -4 -4 3.76 1.8 5 -4 -3 163.89 12.58 5 -4 -2 71.03 8.55 5 -4 -1 7.06 2.96 5 -4 0 200.89 11.94 5 -4 0 228.37 15.89 5 -4 1 324.17 16.02 5 -4 1 306.48 18.92 5 -4 2 243.72 13.9 5 -4 2 248.72 13.33 5 -4 3 6.24 2.1 5 -4 3 6.55 2.57 5 -4 4 573.55 23.86 -5 4 -4 518.19 21.87 5 -4 4 567.39 22.65 5 -4 5 731.96 27.41 -5 4 -5 715.08 26.11 5 -4 5 770.26 27.82 5 -4 6 614.37 23.04 -5 4 -6 608.15 22.63 5 -4 6 675.78 24.59 5 -4 7 70.38 5.43 -5 4 -7 62.76 5.33 5 -4 7 69.95 6.12 5 -4 8 57.25 3.96 -5 4 -8 51.67 4.2 5 -4 8 56.52 4.9 5 -4 9 386.49 13.54 5 -3 -3 46.88 5.05 5 -3 -3 55.29 6.7 5 -3 -2 786.73 28.25 5 -3 -2 851.87 33.11 5 -3 -1 1508.05 49.83 5 -3 -1 1376.68 44.46 5 -3 0 781.31 32.53 5 -3 0 746.39 28.64 5 -3 1 45.36 6.67 5 -3 1 30 4.78 5 -3 2 45.41 6.02 5 -3 3 38.32 5.72 5 -3 3 43.38 5.94 5 -3 4 469.63 21.92 5 -3 4 496.13 22.75 5 -3 5 2.31 1.83 5 -3 5 3.3 1.67 5 -3 6 262.7 13.98 5 -3 6 281.85 15.48 5 -3 7 322.16 14.22 5 -3 8 27.52 3.13 5 -3 9 63.13 5.18 5 -3 10 148.23 6.82 5 -2 -10 3.27 1.22 5 -2 -9 120.49 8.12 5 -2 -8 374.19 17.41 5 -2 -7 127.73 8.04 5 -2 -7 107.88 9.17 5 -2 -6 370.34 16.26 5 -2 -6 365.42 18.81 5 -2 -5 358.18 16.63 5 -2 -4 300.39 15.41 5 -2 -3 10.08 2.69 5 -2 -2 284.27 15.76 5 -2 -2 328.84 16.81 5 -2 -1 1444.8 47.99 5 -2 -1 1499.13 47.28 5 -2 0 1443.25 48.95 5 -2 0 1506.66 47.89 5 -2 1 352.13 18.68 5 -2 1 333.86 18.13 5 -2 2 47.86 6.38 5 -2 2 42.66 4.7 5 -2 2 42.7 6.01 5 -2 3 1579.76 46.25 5 -2 4 1670.91 51.33 5 -2 4 1596.85 52.97 5 -2 5 1072.23 36.47 5 -2 5 1084.29 38.99 5 -2 6 142.62 9.54 5 -2 6 135.54 10.73 5 -2 7 205.94 11.09 5 -2 7 202.99 12.45 5 -2 8 568.46 21.44 -5 2 -9 580.27 18.51 5 -2 9 605.79 20.12 5 -1 -11 884.1 26.73 5 -1 -10 604.17 22.65 5 -1 -9 7.92 2.51 5 -1 -8 721.52 29.18 5 -1 -7 569.24 22.67 5 -1 -7 612.52 26.78 5 -1 -6 1004.56 34.35 5 -1 -6 1010.25 38.42 5 -1 -5 215.99 12.97 5 -1 -5 207.53 14.58 5 -1 -4 37.69 5.28 5 -1 -4 36.16 5.8 5 -1 -3 434.31 20.64 5 -1 -3 468.8 22.63 5 -1 -2 430.12 18.29 5 -1 -2 452.23 21.92 5 -1 -1 0.47 0.83 5 -1 -1 1.69 1.12 5 -1 -1 0.4 1.04 5 -1 0 127.29 9.93 5 -1 0 136.79 9.48 5 -1 0 126.05 10.33 5 -1 0 146.11 11.21 5 -1 1 189.83 12.42 5 -1 1 189.25 11.5 5 -1 1 192.61 12.81 5 -1 1 203.99 13.71 5 -1 2 4.92 2.01 5 -1 2 6.74 2.13 5 -1 2 6.54 2.34 5 -1 3 20 3.84 5 -1 3 33.28 4.58 5 -1 3 24.25 4.26 5 -1 3 21.67 4.43 5 -1 4 323.42 16.62 5 -1 4 345.42 18.62 -5 1 -5 523.83 20.46 5 -1 5 561.24 22.17 5 -1 5 546.44 24.06 -5 1 -6 205.96 10.9 5 -1 6 196.09 11.06 5 -1 6 206.18 12.65 -5 1 -7 38.79 4.11 5 -1 7 32.27 3.77 5 -1 7 34.62 4.43 -5 1 -8 668.93 21.28 5 -1 8 648.31 22.14 -5 1 -9 521.52 16.17 5 -1 9 497.28 16.27 5 0 -11 108.44 6.62 5 0 -10 246.39 12.59 5 0 -9 60.98 4.96 5 0 -9 74.75 7.36 5 0 -8 77.69 6.35 5 0 -8 79.66 8.29 5 0 -7 1479.72 45.55 5 0 -7 1495.96 49.68 5 0 -6 1320.61 46.3 5 0 -5 534.98 25.44 5 0 -4 9.6 2.8 5 0 -4 4.94 2.4 5 0 -3 483.67 21.83 5 0 -3 449.24 22.93 5 0 -2 1445.87 47.84 5 0 -2 1508.66 49.97 5 0 -1 1998.84 60.77 5 0 -1 2028.47 58.66 5 0 -1 1966.62 61.86 5 0 0 426.95 20.84 5 0 0 446.91 19.77 5 0 0 448.49 21.77 5 0 1 25.77 4.56 5 0 1 28.81 4.49 5 0 1 17.45 3.95 5 0 2 364.88 17.56 5 0 2 356.57 18.89 5 0 2 367.55 18.98 5 0 3 516 22.14 5 0 3 536.63 23.67 5 0 3 529.59 23.45 -5 0 -4 329.32 14.86 5 0 4 349.82 16.86 5 0 4 363.1 17.7 5 0 4 345.39 17.24 5 0 5 4.37 1.7 -5 0 -5 3.2 1.42 5 0 5 6.83 2.26 -5 0 -6 90.88 6.48 5 0 6 93.33 7.37 5 0 6 98.72 6.89 -5 0 -7 79.93 5.51 5 0 7 80.71 6.03 -5 0 -8 13.62 1.92 5 0 8 14.09 2.05 5 0 8 12.17 1.84 5 1 -10 62.98 5.1 5 1 -9 520.67 18.37 5 1 -9 586.69 21.55 5 1 -8 494.72 19.28 5 1 -8 547.68 22.23 5 1 -7 157.09 9.69 5 1 -7 150.24 11.17 5 1 -6 31.79 4.36 5 1 -6 30.81 5.05 5 1 -5 158.3 10.61 5 1 -5 159.4 12.08 5 1 -4 279.44 14.89 5 1 -4 261.33 16.06 5 1 -3 79.69 7.59 5 1 -3 79.21 8.5 5 1 -2 173.35 11.51 5 1 -2 128.86 11.2 5 1 -1 435.93 20.13 5 1 0 297.03 15.76 5 1 1 7.02 2.21 5 1 1 1.75 1.48 5 1 2 374.1 17.13 5 1 2 422.01 18.42 5 1 3 856.79 30.18 5 1 4 549.99 21.33 -5 -1 -5 182.35 8.89 5 1 5 217.06 10.63 -5 -1 -6 33.3 3.04 5 1 6 40.72 3.8 5 1 6 38.04 3.92 -5 -1 -7 453.65 14.41 5 1 7 437.2 14.15 5 1 7 437.2 14.7 5 2 -8 978.68 28.03 5 2 -8 950.29 29.03 5 2 -7 1026.63 32.3 5 2 -6 314.8 15.04 5 2 -5 53.11 5.81 5 2 -4 577.99 20.55 5 2 -4 526.97 22.33 5 2 -3 810.42 26.84 5 2 -3 798.42 29.45 5 2 -2 525.56 22.27 5 2 -1 17.2 3.41 5 2 0 147.71 10.13 5 2 1 292.03 14.64 -5 -2 -2 92.52 5.97 5 2 2 127.77 8.49 -5 -2 -3 4.78 1.31 5 2 3 3.67 1.42 -5 -2 -4 83.11 4.94 5 2 4 104.82 6.32 6 -5 -1 79.94 5.56 6 -5 0 277.26 12.22 6 -5 1 154.47 8.64 6 -5 2 5.66 1.57 6 -5 3 65.87 4.89 6 -5 4 151.2 7.09 6 -4 -2 819.65 26.16 6 -4 -1 10.97 2.4 6 -4 0 323.86 15.07 6 -4 1 587.1 22.32 6 -4 2 509.43 19.84 6 -4 3 153.09 8.05 6 -4 4 4.34 1.39 6 -4 4 13.14 2.11 6 -4 5 241.46 10.03 6 -4 5 226.15 9.53 6 -4 6 232.36 8.79 6 -3 -2 162.29 9.26 6 -3 -1 183.09 10.36 6 -3 -1 178.68 10.31 6 -3 0 4.77 1.7 6 -3 0 5.37 1.88 6 -3 1 239.53 12.88 6 -3 1 251.29 12.88 6 -3 2 599.53 22.92 6 -3 2 639.93 23.55 6 -3 3 537.15 20.25 6 -3 3 535.13 21.24 6 -3 4 5.85 1.83 6 -3 5 156.91 8.15 6 -3 5 152.69 8.99 6 -3 6 550.2 18.9 6 -2 -6 287.57 11.69 6 -2 -5 1184.76 35.06 6 -2 -4 1321.5 39.69 6 -2 -3 576.34 21.85 6 -2 -2 56.83 5.87 6 -2 -1 820.19 28.54 6 -2 -1 776.01 25.76 6 -2 0 989.45 33.63 6 -2 0 980.08 31.39 6 -2 1 330.83 16.39 6 -2 1 330.34 14.86 6 -2 2 14.14 2.72 6 -2 3 9.06 2.17 6 -2 4 430.14 18.1 6 -2 5 175.99 9.78 6 -2 6 9.62 1.89 6 -1 -7 164.27 8.88 6 -1 -6 134.27 7.93 6 -1 -6 129.93 8.68 6 -1 -5 492.73 18.82 6 -1 -4 833.9 28.36 6 -1 -4 861.7 29.96 6 -1 -3 547.25 22.11 6 -1 -3 607.02 23.35 6 -1 -2 85.54 7.55 6 -1 -1 240.23 13.26 6 -1 -1 241.89 13.31 6 -1 0 1105.71 36.82 6 -1 0 1111.22 35.73 6 -1 1 1256.54 38.99 6 -1 1 1155.6 37.17 6 -1 2 592.92 22.26 6 -1 2 557.8 19.43 6 -1 3 20.11 3.31 6 -1 3 17.39 2.6 6 -1 4 284.31 12.76 6 -1 4 270.13 11.17 6 -1 5 572.68 17.55 6 -1 5 438.44 15.34 6 0 -7 140.11 8.05 6 0 -6 622.32 22.32 6 0 -5 474.35 17.69 6 0 -5 455.4 18.85 6 0 -4 86.92 6.52 6 0 -4 80.56 7.09 6 0 -3 57.34 5.44 6 0 -3 56.92 5.97 6 0 -2 299.82 13.91 6 0 -2 271.57 14.32 6 0 -1 83.1 6.77 6 0 -1 82.63 7.24 6 0 0 6.26 1.84 6 0 0 6.83 2.09 6 0 1 144.42 8.68 6 0 1 135.21 8.99 6 0 2 79.56 5.86 6 0 2 83.77 6.4 6 0 3 40.08 3.57 6 0 3 36.53 3.75 6 1 -4 338.14 12.46 6 1 -3 5.37 1.31 6 1 -2 255.23 10.35 6 1 -2 272.54 12.43 6 1 -1 954.58 27.29 6 1 -1 1020.72 30.63 6 1 0 734.04 23.9 6 1 1 123.86 7 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 O1 Mo1 O3 114.40(12) . . ? O2 Mo1 O1 107.67(14) . . ? O2 Mo1 O3 106.41(13) . . ? O2 Mo1 O4 106.22(15) . . ? O4 Mo1 O1 110.41(13) . . ? O4 Mo1 O3 111.26(13) . . ? O1 Cu1 Cu1 132.99(9) . 2_777 ? O1 Cu1 O3 163.93(12) . 1_665 ? O1 Cu1 O3 92.78(12) . 2_667 ? O1 Cu1 O4 100.77(11) . 1_565 ? O1 Cu1 N1 91.55(13) . . ? O3 Cu1 Cu1 42.21(8) 2_667 2_777 ? O3 Cu1 Cu1 41.45(7) 1_665 2_777 ? O3 Cu1 O3 83.65(11) 2_667 1_665 ? O3 Cu1 O4 94.35(11) 1_665 1_565 ? O3 Cu1 O4 82.94(11) 2_667 1_565 ? O3 Cu1 N1 175.41(13) 2_667 . ? O4 Cu1 Cu1 88.25(8) 1_565 2_777 ? N1 Cu1 Cu1 133.21(10) . 2_777 ? N1 Cu1 O3 91.76(12) . 1_665 ? N1 Cu1 O4 97.73(13) . 1_565 ? Mo1 O1 Cu1 140.44(17) . . ? Mo1 O3 Cu1 117.95(13) . 2_667 ? Mo1 O3 Cu1 121.33(14) . 1_445 ? Cu1 O3 Cu1 96.35(11) 2_667 1_445 ? Mo1 O4 Cu1 143.08(15) . 1_545 ? C1 N1 Cu1 120.0(3) . . ? C5 N1 Cu1 122.0(3) . . ? C5 N1 C1 118.0(4) . . ? N1 C1 H1 118.9 . . ? N1 C1 C2 122.2(4) . . ? C2 C1 H1 118.9 . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 120.0(4) . . ? C3 C2 H2 120.0 . . ? C5 C4 H4 120.2 . . ? C5 C4 C3 119.7(4) . . ? C3 C4 H4 120.2 . . ? N1 C5 C4 123.0(4) . . ? N1 C5 H5 118.5 . . ? C4 C5 H5 118.5 . . ? C2 C3 C4 117.1(4) . . ? C2 C3 C3 121.4(5) . 2_766 ? C4 C3 C3 121.5(5) . 2_766 ? 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 O1 1.770(3) . ? Mo1 O2 1.709(3) . ? Mo1 O3 1.864(3) . ? Mo1 O4 1.745(3) . ? Cu1 Cu1 2.9474(10) 2_777 ? Cu1 O1 1.936(3) . ? Cu1 O3 1.992(3) 1_665 ? Cu1 O3 1.963(3) 2_667 ? Cu1 O4 2.252(3) 1_565 ? Cu1 N1 1.972(3) . ? N1 C1 1.335(6) . ? N1 C5 1.334(6) . ? C1 H1 0.9300 . ? C1 C2 1.388(6) . ? C2 H2 0.9300 . ? C2 C3 1.380(6) . ? C4 H4 0.9300 . ? C4 C5 1.371(6) . ? C4 C3 1.394(6) . ? C5 H5 0.9300 . ? C3 C3 1.491(8) 2_766 ? 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 Cu1 N1 C1 C2 -177.8(4) . . . . ? Cu1 N1 C5 C4 178.2(4) . . . . ? O1 Mo1 O3 Cu1 -32.42(19) . . . 2_667 ? O1 Mo1 O3 Cu1 -150.41(15) . . . 1_445 ? O1 Mo1 O4 Cu1 -21.3(3) . . . 1_545 ? O2 Mo1 O1 Cu1 25.0(3) . . . . ? O2 Mo1 O3 Cu1 -151.18(16) . . . 2_667 ? O2 Mo1 O3 Cu1 90.82(18) . . . 1_445 ? O2 Mo1 O4 Cu1 95.2(3) . . . 1_545 ? O3 Mo1 O1 Cu1 -93.0(3) . . . . ? O3 Mo1 O4 Cu1 -149.4(2) . . . 1_545 ? O4 Mo1 O1 Cu1 140.6(2) . . . . ? O4 Mo1 O3 Cu1 -24.45(19) . . . 1_445 ? O4 Mo1 O3 Cu1 93.55(17) . . . 2_667 ? N1 C1 C2 C3 -0.7(7) . . . . ? C1 N1 C5 C4 -0.9(7) . . . . ? C1 C2 C3 C4 -0.3(7) . . . . ? C1 C2 C3 C3 -179.7(5) . . . 2_766 ? C5 N1 C1 C2 1.3(7) . . . . ? C5 C4 C3 C2 0.6(8) . . . . ? C5 C4 C3 C3 180.0(5) . . . 2_766 ? C3 C4 C5 N1 0.0(8) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.500 0.000 0.500 19.1 4.8 '0.5 water'