#------------------------------------------------------------------------------ #$Date: 2024-12-07 19:03:28 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296756 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312707.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_2312707 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 'C40 H32 Cu4 Mo4 N8 O15, 0.4[H2O]' _chemical_formula_sum 'C40 H32.8 Cu4 Mo4 N8 O15.4' _chemical_formula_weight 1509.86 _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _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 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.6940(3) _cell_length_b 9.0285(2) _cell_length_c 21.3258(4) _cell_measurement_reflns_used 7937 _cell_measurement_temperature 100.0(5) _cell_measurement_theta_max 29.2320 _cell_measurement_theta_min 2.5520 _cell_volume 2251.56(9) _computing_cell_refinement 'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)' _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.0(5) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3196 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -90.00 28.00 1.00 2.44 -- -10.68 -20.00 148.00 118 2 \w 21.00 87.00 1.00 2.44 -- 11.15-154.00 148.00 66 3 \w -43.00 21.00 1.00 2.44 -- -10.68 77.00 -60.00 64 4 \w -42.00 -17.00 1.00 2.44 -- -10.68 -77.00 60.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0590858000 _diffrn_orient_matrix_UB_12 0.0123999000 _diffrn_orient_matrix_UB_13 0.0054388000 _diffrn_orient_matrix_UB_21 0.0117645000 _diffrn_orient_matrix_UB_22 0.0161403000 _diffrn_orient_matrix_UB_23 0.0318956000 _diffrn_orient_matrix_UB_31 0.0071780000 _diffrn_orient_matrix_UB_32 0.0758730000 _diffrn_orient_matrix_UB_33 -0.0076762000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_av_unetI/netI 0.0258 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 15114 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.371 _diffrn_reflns_theta_min 2.585 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 3.007 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.760 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic intense red' _exptl_crystal_density_diffrn 2.227 _exptl_crystal_description block _exptl_crystal_F_000 1472 _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.681 _refine_diff_density_min -0.896 _refine_diff_density_rms 0.153 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 169 _refine_ls_number_reflns 2299 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0351 _refine_ls_R_factor_gt 0.0284 _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^)+(0.0385P)^2^+4.4440P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0712 _refine_ls_wR_factor_ref 0.0763 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2015 _reflns_number_total 2299 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 3_a.res in Pbcn 3.res created by SHELXL-2018/3 at 19:47:53 on 16-Aug-2024 REM Old TITL 3 in Pbcn REM SHELXT solution in Pbcn: R1 0.171, Rweak 0.005, Alpha 0.018 REM 0.422 for 345 systematic absences, Orientation as input REM Formula found by SHELXT: C25 N6 Cu4 CELL 0.71073 11.694 9.0285 21.3258 90 90 90 ZERR 2 0.0003 0.0002 0.0004 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cu Mo N O UNIT 80 65.6 8 8 16 30.8 SADI Mo1 O3 Mo1A O3A SADI 0.04 O4 O3 O4A O3A SADI 0.04 O1 O3 O1 O3A SADI 0.04 O2 O3 O2 O3A EADP O3 O3A ISOR 0.008 0.016 O3 SADI Mo1 O1 Mo1A O1 SADI Mo1 O4 Mo1A O4A SADI 0.04 O1 O4 O1 O4A SADI 0.04 O2 O4 O2 O4A SADI Mo1 O2 Mo1A O2 EADP O4 O4A EADP Mo1 Mo1A L.S. 30 0 0 PLAN 15 SIZE 0.13 0.18 0.33 TEMP -168 CONF list 4 MORE -1 BOND $H ABIN fmap 2 acta SHEL 999 0.8 OMIT 0 0 2 OMIT 4 0 0 OMIT 4 0 2 OMIT 5 0 4 OMIT 6 0 0 OMIT 6 0 2 REM REM REM WGHT 0.038500 4.444000 FVAR 0.18097 0.23701 PART 1 MO1 4 0.552269 0.467223 0.172342 21.00000 0.01294 0.00865 = 0.00702 -0.00169 0.00279 -0.00097 PART 0 CU1 3 0.656325 0.865918 0.154054 11.00000 0.02073 0.01803 = 0.00261 0.00044 -0.00002 -0.00123 O1 6 0.623399 0.628809 0.158795 11.00000 0.02347 0.01401 = 0.01463 -0.00221 0.00567 -0.00525 N2 5 0.645667 1.090831 0.565558 11.00000 0.01388 0.01759 = 0.00548 -0.00119 -0.00101 -0.00392 N1 5 0.643132 0.916669 0.241723 11.00000 0.01075 0.01527 = 0.00626 0.00089 -0.00023 0.00030 C6 1 0.637678 1.025003 0.437514 11.00000 0.00916 0.01684 = 0.00746 -0.00130 -0.00069 -0.00403 C5 1 0.641205 1.059780 0.260955 11.00000 0.01182 0.01307 = 0.00912 0.00173 0.00088 -0.00047 AFIX 43 H5 2 0.643398 1.136121 0.230322 11.00000 -1.20000 AFIX 0 C10 1 0.582211 1.149338 0.461273 11.00000 0.01834 0.01331 = 0.00636 0.00043 -0.00044 -0.00146 AFIX 43 H10 2 0.540659 1.213451 0.434281 11.00000 -1.20000 AFIX 0 C9 1 0.588726 1.177944 0.525157 11.00000 0.01727 0.01410 = 0.01008 -0.00207 0.00301 -0.00293 AFIX 43 H9 2 0.551077 1.263282 0.541061 11.00000 -1.20000 AFIX 0 C8 1 0.698492 0.971052 0.542324 11.00000 0.02078 0.02509 = 0.00913 -0.00066 -0.00517 0.00495 AFIX 43 H8 2 0.738471 0.907667 0.570320 11.00000 -1.20000 AFIX 0 C1 1 0.637796 0.811309 0.285680 11.00000 0.01432 0.01214 = 0.00955 0.00014 -0.00137 -0.00035 AFIX 43 H1 2 0.636550 0.710703 0.272649 11.00000 -1.20000 AFIX 0 C2 1 0.633996 0.841768 0.349304 11.00000 0.01601 0.01571 = 0.00646 0.00257 -0.00087 -0.00188 AFIX 43 H2 2 0.630787 0.763155 0.378862 11.00000 -1.20000 AFIX 0 C3 1 0.634906 0.987918 0.369638 11.00000 0.00710 0.01489 = 0.00678 -0.00199 0.00025 0.00199 C4 1 0.636137 1.098559 0.323882 11.00000 0.01125 0.01483 = 0.00909 -0.00033 0.00017 -0.00143 AFIX 43 H4 2 0.633518 1.199911 0.335767 11.00000 -1.20000 AFIX 0 C7 1 0.697062 0.936078 0.479072 11.00000 0.02051 0.02230 = 0.01033 -0.00348 -0.00307 0.00793 AFIX 43 H7 2 0.736787 0.851200 0.464284 11.00000 -1.20000 AFIX 0 O2 6 0.630122 0.316381 0.144546 11.00000 0.02339 0.01705 = 0.01618 0.00061 0.00629 0.00420 PART 1 O4 6 0.426658 0.470200 0.121828 -21.00000 0.03179 0.02430 = 0.07257 -0.01467 -0.03072 0.00585 O3 6 0.500000 0.434515 0.250000 10.25000 0.08382 0.05595 = 0.04375 0.00000 0.01668 0.00000 PART 2 MO1A 4 0.544789 0.464692 0.164683 -21.00000 0.01294 0.00865 = 0.00702 -0.00169 0.00279 -0.00097 O3A 6 0.470175 0.446941 0.240265 10.50000 0.08382 0.05595 = 0.04375 0.00000 0.01668 0.00000 O4A 6 0.434288 0.478090 0.107061 21.00000 0.03179 0.02430 = 0.07257 -0.01467 -0.03072 0.00585 HKLF 4 REM 3_a.res in Pbcn REM wR2 = 0.0763, GooF = S = 1.084, Restrained GooF = 1.089 for all data REM R1 = 0.0284 for 2015 Fo > 4sig(Fo) and 0.0351 for all 2299 data REM 169 parameters refined using 15 restraints END WGHT 0.0387 4.4467 REM Highest difference peak 0.681, deepest hole -0.896, 1-sigma level 0.153 Q1 1 0.4432 0.4723 0.1483 11.00000 0.05 0.68 Q2 1 0.5567 0.6073 0.1789 11.00000 0.05 0.61 Q3 1 0.4925 0.4645 0.1056 11.00000 0.05 0.52 Q4 1 0.5685 0.3477 0.1666 11.00000 0.05 0.50 Q5 1 0.5000 0.8221 0.2500 10.50000 0.05 0.47 Q6 1 0.6822 0.8317 0.4780 11.00000 0.05 0.46 Q7 1 0.6641 0.9595 0.1599 11.00000 0.05 0.45 Q8 1 0.6224 0.7575 0.1267 11.00000 0.05 0.45 Q9 1 0.7035 0.6123 0.2025 11.00000 0.05 0.43 Q10 1 0.7362 1.2772 0.3094 11.00000 0.05 0.43 Q11 1 0.7623 0.9288 0.3938 11.00000 0.05 0.40 Q12 1 0.5000 1.1026 0.2500 10.50000 0.05 0.40 Q13 1 0.5270 1.2280 0.6128 11.00000 0.05 0.40 Q14 1 0.5037 1.0278 0.2924 11.00000 0.05 0.39 Q15 1 0.5683 0.3319 0.1442 11.00000 0.05 0.39 REM The information below was added by Olex2. REM REM R1 = 0.0284 for 2015 Fo > 4sig(Fo) and 0.0351 for all 17709 data REM 169 parameters refined using n/a restraints REM Highest difference peak 0.68, deepest hole -0.90 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0351 REM R1_gt = 0.0284 REM wR_ref = 0.0763 REM GOOF = 1.084 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 17709 REM Reflections_gt = 2015 REM Parameters = 169 REM Hole = -0.90 REM Peak = 0.68 REM Flack = n/a ; _cod_data_source_file yv5021sup1.cif _cod_data_source_block 3 _cod_depositor_comments 'Adding full bibliography for 2312705--2312708.cif.' _cod_original_formula_sum 'C40 H32.80 Cu4 Mo4 N8 O15.40' _cod_database_code 2312707 _cod_database_fobs_code 2312707 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C40H32Cu4Mo4N8O16 _chemical_oxdiff_usercomment R1803d_ReinaldoAtencio_IVIC_rep _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 0.696 _shelx_estimated_absorpt_t_min 0.437 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances Mo1-O3 \\sim Mo1A-O3A with sigma of 0.02 O4-O3 \\sim O4A-O3A with sigma of 0.04 O1-O3 \\sim O1-O3A with sigma of 0.04 O2-O3 \\sim O2-O3A with sigma of 0.04 Mo1-O1 \\sim Mo1A-O1 with sigma of 0.02 Mo1-O4 \\sim Mo1A-O4A with sigma of 0.02 O1-O4 \\sim O1-O4A with sigma of 0.04 O2-O4 \\sim O2-O4A with sigma of 0.04 Mo1-O2 \\sim Mo1A-O2 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(O3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016 Uanis(O3) = Uanis(O3A) Uanis(O4) = Uanis(O4A) Uanis(Mo1) = Uanis(Mo1A) 4. Others Sof(O4)=Sof(Mo1A)=1-FVAR(1) Sof(Mo1)=Sof(O4A)=FVAR(1) Fixed Sof: O3(0.25) O3A(0.5) 5.a Aromatic/amide H refined with riding coordinates: C5(H5), C10(H10), C9(H9), C8(H8), C1(H1), C2(H2), C4(H4), C7(H7) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; 0 0 2 8.8641 0.0654 0 0 4 7.9723 0.1100 0 0 6 6.6491 0.1217 0 0 8 5.0978 0.1022 0 0 10 3.5337 0.0645 0 0 12 2.1404 0.0254 0 0 14 1.0392 -0.0019 0 0 16 0.2796 -0.0131 0 0 18 -0.1514 -0.0118 0 0 20 -0.3091 -0.0053 0 0 22 -0.2676 0.0009 0 0 24 -0.1027 0.0057 0 0 26 0.1163 0.0112 0 0 28 0.3288 0.0197 0 2 0 2.3562 0.0023 0 2 1 -0.0559 -0.0375 0 2 2 2.4753 0.0256 0 2 3 -0.1998 -0.0193 0 2 4 2.7572 0.0394 0 2 5 -0.4188 0.0051 0 2 6 3.0141 0.0418 0 2 7 -0.7043 0.0242 0 2 8 3.0430 0.0350 0 2 9 -0.9947 0.0299 0 2 10 2.7288 0.0232 0 2 11 -1.2050 0.0215 0 2 12 2.0998 0.0105 0 2 13 -1.2696 0.0060 0 2 14 1.3113 0.0004 0 2 15 -1.1745 -0.0075 0 2 16 0.5694 -0.0040 0 2 17 -0.9635 -0.0135 0 2 18 0.0386 0.0011 0 2 19 -0.7143 -0.0139 0 2 20 -0.2182 0.0187 0 2 21 -0.5007 -0.0168 0 2 22 -0.2447 0.0489 0 2 23 -0.3611 -0.0308 0 2 24 -0.1460 0.0868 0 2 25 -0.2890 -0.0586 0 2 26 -0.0274 0.1222 0 2 27 -0.2481 -0.0934 0 2 28 0.0496 0.1430 0 2 29 -0.1998 -0.1212 0 4 0 -2.5242 -0.0151 0 4 1 -0.6914 0.0050 0 4 2 -2.2410 -0.0168 0 4 3 -1.8753 0.0080 0 4 4 -1.5085 -0.0112 0 4 5 -2.5416 0.0091 0 4 6 -0.6218 -0.0005 0 4 7 -2.5729 0.0071 0 4 8 0.0870 0.0099 0 4 9 -2.0822 0.0034 0 4 10 0.3981 0.0134 0 4 11 -1.3429 0.0011 0 4 12 0.2896 0.0067 0 4 13 -0.6576 0.0012 0 4 14 -0.0805 -0.0066 0 4 15 -0.2339 0.0012 0 4 16 -0.4762 -0.0157 0 4 17 -0.1213 -0.0047 0 4 18 -0.7067 -0.0073 0 4 19 -0.2299 -0.0221 0 4 20 -0.7071 0.0274 0 4 21 -0.4074 -0.0520 0 4 22 -0.5400 0.0865 0 4 23 -0.5248 -0.0888 0 4 24 -0.3317 0.1548 0 4 25 -0.5286 -0.1208 0 4 26 -0.1886 0.2098 0 4 27 -0.4403 -0.1361 0 6 0 -0.9220 0.0030 0 6 1 -0.0503 0.0013 0 6 2 -0.8992 0.0060 0 6 3 0.0044 -0.0025 0 6 4 -0.8410 0.0101 0 6 5 0.4360 -0.0053 0 6 6 -0.7744 0.0117 0 6 7 1.2468 -0.0042 0 6 8 -0.7335 0.0073 0 6 9 2.2084 0.0020 0 6 10 -0.7471 -0.0035 0 6 11 2.9735 0.0103 0 6 12 -0.8268 -0.0170 0 6 13 3.2481 0.0129 0 6 14 -0.9605 -0.0258 0 6 15 2.9320 -0.0010 0 6 16 -1.1130 -0.0222 0 6 17 2.1565 -0.0389 0 6 18 -1.2363 -0.0019 0 6 19 1.2084 -0.0995 0 6 20 -1.2834 0.0327 0 6 21 0.3879 -0.1702 0 6 22 -1.2241 0.0725 0 6 23 -0.1190 -0.2303 0 6 24 -1.0557 0.1053 0 6 25 -0.2936 -0.2594 0 8 0 -0.8107 0.0128 0 8 1 0.1621 0.0006 0 8 2 -0.7583 0.0115 0 8 3 0.5588 0.0024 0 8 4 -0.6010 0.0092 0 8 5 1.1245 0.0021 0 8 6 -0.3476 0.0029 0 8 7 1.8344 -0.0002 0 8 8 -0.0359 -0.0091 0 8 9 2.5371 -0.0033 0 8 10 0.2575 -0.0246 0 8 11 3.0175 -0.0060 0 8 12 0.4316 -0.0374 0 8 13 3.0967 -0.0096 0 8 14 0.4018 -0.0403 0 8 15 2.7181 -0.0174 0 8 16 0.1447 -0.0296 0 8 17 1.9772 -0.0330 0 8 18 -0.2768 -0.0076 0 8 19 1.0815 -0.0578 0 8 20 -0.7303 0.0175 0 8 21 0.2659 -0.0881 0 8 22 -1.0647 0.0358 0 10 0 -1.2944 0.0073 0 10 1 -0.2223 -0.0028 0 10 2 -1.2419 0.0115 0 10 3 -0.5798 -0.0059 0 10 4 -1.0819 0.0217 0 10 5 -0.7129 -0.0068 0 10 6 -0.8138 0.0281 0 10 7 -0.5802 -0.0039 0 10 8 -0.4554 0.0209 0 10 9 -0.2505 0.0036 0 10 10 -0.0555 -0.0037 0 10 11 0.1305 0.0159 0 10 12 0.3111 -0.0407 0 10 13 0.4063 0.0315 0 10 14 0.5660 -0.0777 0 10 15 0.4765 0.0471 0 10 16 0.6587 -0.1018 0 10 17 0.3348 0.0589 0 12 0 -0.3047 0.0398 0 12 1 -0.2060 -0.0149 0 12 2 -0.2996 0.0446 0 12 3 -0.5619 -0.0377 0 12 4 -0.2771 0.0563 0 12 5 -0.7713 -0.0469 0 12 6 -0.2227 0.0660 0 12 7 -0.8002 -0.0398 0 12 8 -0.1284 0.0642 1 0 2 -0.2346 0.0709 1 0 4 -0.4732 0.1391 1 0 6 -0.7079 0.1419 1 0 8 -0.9137 0.0844 1 0 10 -1.0538 0.0010 1 0 12 -1.0930 -0.0648 1 0 14 -1.0142 -0.0847 1 0 16 -0.8291 -0.0606 1 0 18 -0.5782 -0.0214 1 0 20 -0.3185 -0.0056 1 0 22 -0.1042 -0.0386 1 0 24 0.0323 -0.1182 1 0 26 0.0892 -0.2163 1 0 28 0.0913 -0.2934 1 1 0 6.2717 -0.5676 1 1 1 0.1380 -0.0986 1 1 2 6.1171 -0.4329 1 1 3 0.3533 -0.1025 1 1 4 5.6629 -0.2623 1 1 5 0.4139 -0.0930 1 1 6 4.9417 -0.1100 1 1 7 0.2954 -0.0635 1 1 8 4.0167 -0.0118 1 1 9 0.0497 -0.0194 1 1 10 2.9847 0.0262 1 1 11 -0.2231 0.0235 1 1 12 1.9656 0.0225 1 1 13 -0.4234 0.0474 1 1 14 1.0792 0.0062 1 1 15 -0.4954 0.0440 1 1 16 0.4158 0.0008 1 1 17 -0.4440 0.0212 1 1 18 0.0139 0.0164 1 1 19 -0.3213 -0.0012 1 1 20 -0.1447 0.0506 1 1 21 -0.1924 -0.0031 1 1 22 -0.1222 0.0946 1 1 23 -0.1030 0.0222 1 1 24 0.0005 0.1397 1 1 25 -0.0628 0.0632 1 1 26 0.1484 0.1786 1 1 27 -0.0526 0.0961 1 1 28 0.2685 0.2044 1 1 29 -0.0444 0.0994 1 2 1 -2.8215 -0.0451 1 2 2 -0.5000 0.1243 1 2 3 -2.5720 -0.0935 1 2 4 -0.8966 0.1109 1 2 5 -2.1321 -0.0994 1 2 6 -1.1240 0.0423 1 2 7 -1.5984 -0.0723 1 2 8 -1.1732 -0.0361 1 2 9 -1.0713 -0.0348 1 2 10 -1.0860 -0.0805 1 2 11 -0.6242 -0.0081 1 2 12 -0.9283 -0.0738 1 2 13 -0.2888 -0.0010 1 2 14 -0.7585 -0.0316 1 2 15 -0.0597 -0.0071 1 2 16 -0.6078 0.0127 1 2 17 0.0883 -0.0121 1 2 18 -0.4795 0.0319 1 2 19 0.1796 -0.0051 1 2 20 -0.3626 0.0212 1 2 21 0.2264 0.0129 1 2 22 -0.2497 -0.0015 1 2 23 0.2298 0.0289 1 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13 6 2 -0.0949 0.0897 13 6 3 -0.4431 0.1343 13 6 4 -0.1405 0.0675 13 6 5 -0.4334 0.1927 13 6 6 -0.1172 0.0325 13 6 7 -0.4460 0.1667 13 6 8 -0.0473 0.0003 13 6 9 -0.4852 0.0857 13 6 10 0.0183 -0.0144 13 7 0 -0.4128 0.1154 13 7 1 0.0006 0.5708 13 7 2 -0.4578 0.1252 13 7 3 0.0203 0.4739 13 7 4 -0.5644 0.1112 13 7 5 0.0830 0.3053 13 7 6 -0.6627 0.0769 14 0 0 1.0388 0.4218 14 0 2 1.0201 0.3849 14 0 4 0.9595 0.2872 14 0 6 0.8487 0.1611 14 0 8 0.6858 0.0446 14 0 10 0.4836 -0.0330 14 0 12 0.2696 -0.0615 14 0 14 0.0765 -0.0496 14 1 1 -0.5707 -0.0570 14 1 2 -0.3515 0.3668 14 1 3 -0.5544 -0.0631 14 1 4 -0.6502 0.2944 14 1 5 -0.5244 -0.0522 14 1 6 -0.8514 0.1581 14 1 7 -0.4832 -0.0352 14 1 8 -0.9277 0.0138 14 1 9 -0.4297 -0.0321 14 1 10 -0.8780 -0.0830 14 1 11 -0.3592 -0.0569 14 1 12 -0.7307 -0.1023 14 1 13 -0.2675 -0.1060 14 1 14 -0.5370 -0.0511 14 2 0 0.1445 0.4175 14 2 1 0.0566 0.1948 14 2 2 0.1672 0.3401 14 2 3 0.1641 0.1734 14 2 4 0.2178 0.2264 14 2 5 0.2545 0.1227 14 2 6 0.2552 0.1096 14 2 7 0.3178 0.0604 14 2 8 0.2432 0.0164 14 2 9 0.3473 0.0110 14 2 10 0.1756 -0.0410 14 2 11 0.3405 -0.0057 14 2 12 0.0817 -0.0653 14 2 13 0.3006 0.0162 14 2 14 0.0091 -0.0688 14 3 1 -1.0724 -0.0065 14 3 2 -0.1453 0.3996 14 3 3 -0.9620 0.1108 14 3 4 -0.2644 0.2986 14 3 5 -0.7797 0.1589 14 3 6 -0.3379 0.1474 14 3 7 -0.5834 0.1151 14 3 8 -0.3581 0.0106 14 3 9 -0.4231 -0.0035 14 3 10 -0.3298 -0.0629 14 3 11 -0.3203 -0.1481 14 3 12 -0.2679 -0.0625 14 3 13 -0.2658 -0.2602 14 4 0 -1.1831 0.2972 14 4 1 -0.0157 0.4206 14 4 2 -1.1311 0.2366 14 4 3 -0.0196 0.3658 14 4 4 -0.9912 0.1558 14 4 5 0.0394 0.2595 14 4 6 -0.8032 0.0759 14 4 7 0.1507 0.1364 14 4 8 -0.6092 0.0129 14 4 9 0.2615 0.0344 14 4 10 -0.4338 -0.0258 14 4 11 0.3093 -0.0214 14 5 1 -0.4190 0.0499 14 5 2 -0.1540 0.1438 14 5 3 -0.3886 0.1799 14 5 4 -0.2510 0.1102 14 5 5 -0.3444 0.2308 14 5 6 -0.2600 0.0549 14 5 7 -0.3096 0.1872 14 5 8 -0.1892 0.0031 14 6 0 -0.7728 0.1517 14 6 1 -0.0445 0.4088 14 6 2 -0.7797 0.1464 14 6 3 -0.0991 0.3402 14 6 4 -0.7844 0.1200 15 0 2 -0.2857 0.0714 15 0 4 -0.5071 0.1064 15 0 6 -0.6194 0.0858 15 0 8 -0.6109 0.0183 15 0 10 -0.5060 -0.0654 15 1 0 0.6267 0.1363 15 1 1 0.0395 -0.0194 15 1 2 0.6412 0.1282 15 1 3 0.1152 -0.0406 15 1 4 0.6671 0.0876 15 1 5 0.1803 -0.0711 15 1 6 0.6628 0.0248 15 1 7 0.2269 -0.0986 15 1 8 0.5903 -0.0429 15 1 9 0.2480 -0.1105 15 1 10 0.4414 -0.0978 15 2 1 -0.8310 -0.0571 15 2 2 -0.1644 0.4693 15 2 3 -0.7861 0.0148 15 2 4 -0.2914 0.3704 15 2 5 -0.7041 0.0609 15 2 6 -0.3584 0.2089 15 2 7 -0.5960 0.0582 15 2 8 -0.3652 0.0524 15 2 9 -0.4708 0.0022 15 2 10 -0.3315 -0.0423 15 3 0 -0.2619 0.2442 15 3 1 -0.0186 0.0611 15 3 2 -0.2132 0.2140 15 3 3 -0.0295 0.0562 15 3 4 -0.0891 0.1584 15 3 5 0.0213 0.0450 15 3 6 0.0563 0.0893 15 3 7 0.1287 0.0302 15 3 8 0.1668 0.0225 15 4 1 -0.5759 0.0333 15 4 2 -0.1553 0.2239 15 4 3 -0.5355 0.1616 15 4 4 -0.2610 0.1616 15 4 5 -0.4618 0.2129 16 0 0 0.4782 -0.1541 16 0 2 0.4854 -0.1512 16 0 4 0.4933 -0.1429 16 1 1 -0.2455 -0.0023 16 1 2 -0.1816 0.2905 16 1 3 -0.2428 0.0159 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.986 _oxdiff_exptl_absorpt_empirical_full_min 0.692 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, 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 0.5523(9) 0.4672(10) 0.1723(5) 0.0095(4) Uani 0.24(4) 1 d D . P A 1 Cu1 Cu 0.65633(4) 0.86592(4) 0.15405(2) 0.01379(13) Uani 1 1 d . . . . . O1 O 0.6234(2) 0.6288(2) 0.15880(10) 0.0174(5) Uani 1 1 d D . . . . N2 N 0.6457(2) 1.0908(3) 0.56556(12) 0.0123(5) Uani 1 1 d . . . . . N1 N 0.6431(2) 0.9167(3) 0.24172(12) 0.0108(5) Uani 1 1 d . . . . . C6 C 0.6377(3) 1.0250(3) 0.43751(14) 0.0112(6) Uani 1 1 d . . . . . C5 C 0.6412(3) 1.0598(3) 0.26096(14) 0.0113(6) Uani 1 1 d . . . . . H5 H 0.643398 1.136121 0.230322 0.014 Uiso 1 1 calc R U . . . C10 C 0.5822(3) 1.1493(3) 0.46127(14) 0.0127(6) Uani 1 1 d . . . . . H10 H 0.540659 1.213451 0.434281 0.015 Uiso 1 1 calc R U . . . C9 C 0.5887(3) 1.1779(4) 0.52516(15) 0.0138(7) Uani 1 1 d . . . . . H9 H 0.551077 1.263282 0.541061 0.017 Uiso 1 1 calc R U . . . C8 C 0.6985(3) 0.9711(4) 0.54232(15) 0.0183(7) Uani 1 1 d . . . . . H8 H 0.738471 0.907667 0.570320 0.022 Uiso 1 1 calc R U . . . C1 C 0.6378(3) 0.8113(3) 0.28568(14) 0.0120(6) Uani 1 1 d . . . . . H1 H 0.636550 0.710703 0.272649 0.014 Uiso 1 1 calc R U . . . C2 C 0.6340(3) 0.8418(4) 0.34930(14) 0.0127(6) Uani 1 1 d . . . . . H2 H 0.630787 0.763155 0.378862 0.015 Uiso 1 1 calc R U . . . C3 C 0.6349(3) 0.9879(3) 0.36964(14) 0.0096(6) Uani 1 1 d . . . . . C4 C 0.6361(3) 1.0986(4) 0.32388(14) 0.0117(6) Uani 1 1 d . . . . . H4 H 0.633518 1.199911 0.335767 0.014 Uiso 1 1 calc R U . . . C7 C 0.6971(3) 0.9361(4) 0.47907(15) 0.0177(7) Uani 1 1 d . . . . . H7 H 0.736787 0.851200 0.464284 0.021 Uiso 1 1 calc R U . . . O2 O 0.6301(2) 0.3164(3) 0.14455(11) 0.0189(5) Uani 1 1 d D . . . . O4 O 0.4267(7) 0.4702(13) 0.1218(7) 0.043(2) Uani 0.76(4) 1 d D . P A 1 O3 O 0.500000 0.435(3) 0.250000 0.061(3) Uani 0.5 2 d DS TU P A 1 Mo1A Mo 0.5448(4) 0.4647(3) 0.1647(3) 0.0095(4) Uani 0.76(4) 1 d D . P A 2 O3A O 0.4702(11) 0.4469(16) 0.2403(6) 0.061(3) Uani 0.5 1 d D . P A 2 O4A O 0.434(2) 0.478(4) 0.1071(16) 0.043(2) Uani 0.24(4) 1 d D . P A 2 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 0.0129(5) 0.0086(2) 0.0070(9) -0.0017(4) 0.0028(5) -0.0010(2) Cu1 0.0207(3) 0.0180(2) 0.00261(19) 0.00044(14) -0.00002(15) -0.00123(16) O1 0.0235(14) 0.0140(12) 0.0146(12) -0.0022(9) 0.0057(10) -0.0053(10) N2 0.0139(14) 0.0176(13) 0.0055(12) -0.0012(10) -0.0010(11) -0.0039(11) N1 0.0107(14) 0.0153(13) 0.0063(12) 0.0009(10) -0.0002(11) 0.0003(11) C6 0.0092(16) 0.0168(16) 0.0075(14) -0.0013(11) -0.0007(13) -0.0040(12) C5 0.0118(17) 0.0131(15) 0.0091(14) 0.0017(11) 0.0009(13) -0.0005(12) C10 0.0183(18) 0.0133(15) 0.0064(14) 0.0004(11) -0.0004(13) -0.0015(12) C9 0.0173(18) 0.0141(16) 0.0101(15) -0.0021(12) 0.0030(13) -0.0029(13) C8 0.0208(19) 0.0251(19) 0.0091(15) -0.0007(13) -0.0052(14) 0.0050(14) C1 0.0143(17) 0.0121(15) 0.0095(14) 0.0001(12) -0.0014(13) -0.0004(12) C2 0.0160(17) 0.0157(16) 0.0065(14) 0.0026(11) -0.0009(13) -0.0019(13) C3 0.0071(15) 0.0149(15) 0.0068(14) -0.0020(12) 0.0003(12) 0.0020(12) C4 0.0112(16) 0.0148(15) 0.0091(14) -0.0003(12) 0.0002(12) -0.0014(13) C7 0.0205(19) 0.0223(17) 0.0103(15) -0.0035(13) -0.0031(14) 0.0079(14) O2 0.0234(14) 0.0170(12) 0.0162(11) 0.0006(9) 0.0063(11) 0.0042(10) O4 0.032(2) 0.024(2) 0.073(6) -0.015(3) -0.031(3) 0.0058(16) O3 0.084(7) 0.056(3) 0.044(5) 0.000 0.017(5) 0.000 Mo1A 0.0129(5) 0.0086(2) 0.0070(9) -0.0017(4) 0.0028(5) -0.0010(2) O3A 0.084(7) 0.056(3) 0.044(5) 0.000 0.017(5) 0.000 O4A 0.032(2) 0.024(2) 0.073(6) -0.015(3) -0.031(3) 0.0058(16) 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_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 -2 24.72 1.22 0 0 2 1855 10.28 0 0 3 0.67 0.45 0 0 -3 1.37 0.6 0 0 -4 2575.23 17.35 0 0 4 2610.87 19.2 0 0 4 2554.88 17.05 0 0 5 2.8 0.92 0 0 -5 1.76 0.81 0 0 5 1.25 0.88 0 0 -6 7089.06 35.38 0 0 6 7004.24 34.59 0 0 7 0.76 0.51 0 0 -7 1.82 1.35 0 0 7 0.51 0.41 0 0 7 3.13 1.38 0 0 -8 27.64 2.63 0 0 8 25.8 2.49 0 0 8 25.42 2.76 0 0 9 2.17 1.04 0 0 -9 3.33 1.54 0 0 9 -0.03 0.14 0 0 9 0.88 1.07 0 0 -10 8292.31 49.65 0 0 10 8302.04 55.19 0 0 11 2.86 1.41 0 0 11 -0.29 0.55 0 0 11 2.32 1.56 0 0 -12 2923.69 32.43 0 0 12 2901.1 32.11 0 0 12 2997.34 36.85 0 0 -13 7 2 0 0 13 4.12 1.82 0 0 13 2.84 1.38 0 0 13 1.94 1.24 0 0 -14 7.49 1.95 0 0 14 6.19 1.71 0 0 14 7.75 2.26 0 0 14 8.67 2.55 0 0 15 2.25 1.51 0 0 15 5.85 2.31 0 0 -16 1653.55 28.58 0 0 16 1752.42 33.03 0 0 16 1681.03 32.33 0 0 -17 11.38 2.85 0 0 17 6.57 2.48 0 0 17 8.54 3.02 0 0 -18 685.32 19.69 0 0 18 689.39 22.21 0 0 18 683.82 22.32 0 0 -19 5.97 2.55 0 0 19 6.12 2.87 0 0 19 5.74 2.45 0 0 -20 47.86 5.71 0 0 20 40.56 5.99 0 0 21 10.61 3.47 0 0 -21 14.72 3.65 0 0 -22 993.1 27.19 0 0 22 1078.26 32.81 0 0 23 1.93 2.55 0 0 -23 3.96 2.5 0 0 24 139.83 12.81 0 0 -24 147.36 11.18 0 0 25 8.75 3.73 0 0 -25 4.64 2.35 0 0 26 13.85 4.8 0 0 -26 18.42 4.38 0 0 -27 6.16 2.55 0 1 0 -0.23 0.31 0 -1 0 0.26 0.18 0 1 1 0.43 0.54 0 -1 1 0.2 0.21 0 1 -1 -0.08 0.4 0 -1 2 0.49 0.34 0 -1 3 0.07 0.36 0 -1 -4 0.38 0.25 0 -1 4 0.38 0.42 0 -1 5 1.65 0.66 0 -1 -5 0.09 0.29 0 1 -5 0.9 0.81 0 1 5 -0.21 0.81 0 -1 -6 0.06 0.34 0 -1 6 0.34 0.61 0 1 -6 0.15 0.68 0 -1 6 -0.16 0.81 0 1 6 0.44 0.68 0 -1 -6 1.27 1.09 0 1 -7 0.53 0.68 0 -1 7 0.26 0.48 0 -1 -7 0.23 0.42 0 1 7 0.23 0.78 0 -1 7 0.31 0.71 0 -1 -7 0.93 0.8 0 1 7 -0.25 0.67 0 -1 8 0.79 0.69 0 1 -8 -0.91 1.11 0 -1 -8 -0.27 0.46 0 1 8 0.74 0.9 0 -1 8 0.33 0.82 0 1 8 0.91 0.73 0 -1 -8 1.35 1.25 0 -1 -9 -0.23 0.65 0 -1 9 0.14 0.67 0 1 -9 -0.48 1.04 0 1 9 0.58 0.93 0 -1 9 0.6 0.86 0 1 9 0.13 1.02 0 1 -10 -0.33 0.94 0 -1 -10 1.18 0.8 0 -1 10 1.1 0.91 0 1 10 -0.24 1.14 0 -1 10 -0.1 1.13 0 1 10 0.88 1.01 0 -1 11 0.19 0.69 0 1 -11 -0.41 1.37 0 -1 -11 -0.01 0.71 0 1 11 1.5 0.87 0 -1 11 1.43 1.43 0 1 11 -0.36 0.95 0 -1 12 -0.59 0.92 0 1 -12 0.69 1.16 0 -1 -12 -0.29 0.95 0 1 12 0.24 1.14 0 -1 12 -0.26 0.91 0 -1 12 -0.88 1.32 0 1 12 -0.97 1.73 0 -1 13 0.01 0.98 0 -1 -13 -0.03 0.89 0 -1 13 0.81 0.81 0 1 13 0.58 1.26 0 1 13 -0.5 1.22 0 -1 13 0.49 1.13 0 1 -13 0.42 1.25 0 -1 -14 -3.34 1.36 0 -1 14 -0.61 1.27 0 1 14 -1.64 1.45 0 -1 14 0.9 1.31 0 1 14 0.1 1.36 0 -1 14 -0.23 1.81 0 1 -14 0.78 1.26 0 -1 15 0.68 0.87 0 1 -15 -0.54 1.44 0 -1 -15 0.26 0.89 0 1 15 -0.13 1.11 0 -1 15 0.61 0.91 0 -1 15 -0.57 1.51 0 1 15 0.66 1.47 0 -1 16 -2.35 1.27 0 -1 16 0.27 1.59 0 -1 16 0.07 1.21 0 1 16 0.53 1.47 0 -1 -16 0.96 1.14 0 1 -16 0.79 1.25 0 -1 -17 0.15 1.15 0 1 -17 -1.33 1.24 0 -1 17 0.34 1.18 0 -1 17 1.98 1.47 0 -1 17 -0.69 1.4 0 1 17 -1.22 2.14 0 1 -18 -1.09 1.53 0 -1 -18 -0.28 1.15 0 -1 18 1.25 1.25 0 -1 18 0.23 1.15 0 1 18 2.02 2.16 0 -1 -19 1.56 1.35 0 1 -19 0.6 1.61 0 -1 19 0.07 0.95 0 1 19 1.39 1.74 0 -1 19 -1.75 2.53 0 -1 -20 -0.17 1.33 0 1 -20 1.15 1.52 0 -1 20 -0.49 0.97 0 -1 20 -1.62 1.94 0 1 20 -3.2 2.29 0 1 -21 -2.7 2.02 0 -1 -21 0.07 0.97 0 -1 21 0.67 0.82 0 -1 21 -0.16 2.06 0 1 21 -0.75 2.45 0 1 -22 -4.49 2.45 0 -1 -22 -0.4 1.36 0 1 22 -1.02 2.53 0 -1 22 0.03 2.79 0 -1 -23 0.42 1.34 0 1 -23 0.71 1.44 0 1 23 0.37 2.41 0 -1 23 -5 3 0 1 -24 0.23 1.96 0 -1 -24 -0.32 1.77 0 -1 24 -2.12 2.81 0 1 24 -0.27 2.69 0 -1 -25 0.94 1.63 0 1 -25 3.14 2.68 0 1 25 -1.69 3.28 0 -1 25 -0.14 3.19 0 -1 -26 0.33 1.56 0 1 -26 0.57 1.88 0 -1 26 -5.97 3.82 0 1 26 -4.23 3.37 0 1 -27 1.42 2.28 0 1 -28 1.45 1.99 0 2 0 4347.78 34.64 0 -2 0 4390.43 22.31 0 2 1 3307.38 31.23 0 2 -1 3244.45 30.37 0 -2 1 3286.07 21.43 0 -2 -1 3280.03 17.4 0 2 -2 297.76 9.21 0 -2 -2 291.69 4.55 0 -2 2 275.79 6.79 0 -2 2 294.23 4.59 0 2 2 287.6 9.56 0 -2 3 116.1 3.59 0 2 3 112.72 6.23 0 -2 3 108.53 4.59 0 2 -3 119.32 4.98 0 2 4 211.17 8.97 0 -2 4 228.24 5.78 0 -2 4 210.39 6.81 0 2 -4 210.94 7.15 0 -2 5 2058.9 22.61 0 -2 -5 2032.97 27.72 0 -2 5 2091.48 19.57 0 -2 -6 358.39 5.26 0 -2 -6 335.81 11.86 0 2 6 347.69 8.99 0 -2 6 350.56 8.77 0 2 -7 339.26 10.71 0 -2 7 328.92 10 0 -2 7 318.17 9.08 0 2 7 310.83 9.14 0 -2 -7 337.85 5.74 0 -2 -7 327.34 12.2 0 -2 8 139.99 6.84 0 2 -8 148.83 7.46 0 -2 -8 151.98 4.33 0 -2 8 150.3 6.7 0 2 8 157.88 6.99 0 -2 -8 160.2 8.86 0 -2 -9 1071.22 12.78 0 2 -9 1100.98 20.88 0 -2 9 1030.1 19.21 0 2 9 1044.69 18.89 0 -2 9 1032.93 18.47 0 -2 -9 1092.95 23.91 0 -2 -10 471.16 9.22 0 2 -10 462.39 14.14 0 2 10 459.85 13.26 0 -2 10 447.84 12.86 0 -2 -10 493.77 16.56 0 -2 10 455.3 13.26 0 2 -11 1435.54 25.61 0 -2 -11 1403.98 17.11 0 -2 11 1369.53 23.58 0 -2 11 1405.35 24.25 0 -2 -12 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3.22 -10 7 13 3.24 3.11 -10 7 14 13.69 4.34 -10 -7 14 13.25 4.49 -10 7 14 4.18 3.88 -10 7 15 16.3 4.88 -10 -7 15 9.51 4.02 -10 7 16 5.34 3.6 -10 8 0 17.9 3.93 -10 8 1 304.28 15.46 -10 8 -1 331.68 17.12 -10 8 2 11.18 3.25 -10 8 -2 14.39 3.89 -10 8 3 1.81 2.78 -10 8 3 3.86 2.25 -10 8 -3 0.52 1.52 -10 8 -4 33.51 6.02 -10 8 4 22.59 6 10 8 4 32.81 6.34 -10 8 -5 519.04 23.66 -10 8 5 568.67 29.19 -10 8 -6 43.79 7.27 -10 8 6 45.3 8.59 -10 8 -7 348.64 20.35 -10 8 7 368.96 24.01 -10 8 8 6.35 3.55 -10 8 -8 5.8 3.37 -10 8 9 23.27 6.48 -10 8 -9 15.67 4.56 -10 8 10 10.43 4.85 -10 8 -10 21.31 5.86 -10 9 -4 -0.25 2.22 -10 9 -5 1.05 1.34 -10 9 -6 2.72 2.52 -10 9 -7 35.12 6.91 -10 9 -8 -2.49 2.38 -11 0 0 -2.03 2.67 -11 0 -1 1.17 2.09 -11 0 1 0.48 1.93 -11 0 2 127.76 10.78 -11 0 -2 127.62 10.53 -11 0 3 -1.04 2.71 -11 0 -3 0.81 2.23 -11 0 -4 109.24 9.97 -11 0 4 130.52 11.09 -11 0 5 2.17 2.53 -11 0 6 6.89 2.95 -11 0 7 -5.09 2.9 -11 0 8 129.67 5.94 -11 0 8 141.27 12 -11 0 9 2.54 1.04 -11 0 9 0.83 2.41 -11 0 10 59.67 8.3 -11 0 11 -1.22 2.56 -11 0 12 79.62 10 -11 0 13 -0.22 2.2 -11 0 14 158.87 14.77 -11 0 15 -3.91 3.19 -11 0 16 10.02 4.41 -11 0 17 1.26 2.69 -11 1 0 138.99 11.05 -11 -1 0 143.19 11.16 -11 1 -1 -0.07 1.67 -11 -1 -1 -1.23 1.79 -11 1 1 -0.96 2.12 -11 -1 1 0.74 2.5 -11 1 2 28.66 5.45 -11 -1 2 31.95 5.63 -11 1 -2 30.72 5.32 -11 -1 -2 21.15 4.42 -11 1 3 -0.79 2.53 -11 -1 3 -0.83 1.88 -11 1 -3 1.35 2.21 -11 -1 -3 0.65 1.88 -11 1 -4 94.34 9.23 -11 -1 -4 81.82 8.59 -11 1 4 70.56 8.3 -11 -1 4 90.61 9.29 -11 1 5 12.54 3.84 -11 -1 5 16.42 4.47 -11 1 6 667.13 25.47 -11 -1 6 672.52 25.39 -11 1 7 16.37 1.56 -11 1 7 24.33 5.38 -11 -1 7 19 4.59 -11 1 8 124 6.36 -11 1 8 145.6 12.27 -11 -1 8 134.94 11.74 -11 1 9 -0.04 1.96 -11 -1 9 -4.04 2.7 -11 1 9 -0.67 0.97 -11 1 10 25.46 5.48 -11 -1 10 21.73 5.18 -11 1 10 18.6 3.37 -11 1 11 -1.49 2.67 -11 -1 11 -1.13 2.82 -11 1 11 1.19 1.2 -11 1 12 278.08 18.3 -11 -1 12 282.16 18.16 -11 1 12 263.27 14.47 -11 1 13 49.97 8.21 -11 -1 13 47.72 7.86 -11 1 14 132.93 13.3 -11 -1 14 143.44 13.53 -11 1 15 2.02 2.91 -11 -1 15 -1.95 3.73 -11 1 16 276.34 19.86 -11 -1 16 292.7 20.01 -11 1 17 -1.17 3.17 -11 -1 17 -4.14 3.54 -11 1 -17 -2.58 2.72 -11 2 0 -1.6 2.49 -11 -2 0 0.1 1.88 -11 2 1 161.47 12.05 -11 -2 1 155.48 11.77 -11 2 -1 162.33 11.91 -11 -2 -1 140.96 11.07 -11 2 -2 1.43 2.2 -11 -2 -2 0.66 2.29 -11 2 2 1.56 2.42 -11 -2 2 -0.68 2.8 -11 2 3 171.15 12.61 -11 -2 3 186.96 13.1 -11 2 -3 168.72 12.18 -11 -2 -3 157.18 11.73 -11 2 -4 -3.11 2.73 -11 -2 -4 1.03 2.68 -11 2 4 1.27 2.25 -11 -2 4 2.25 2.31 -11 2 5 22.03 5.03 -11 -2 5 24.18 5.21 -11 2 6 5.52 1.2 -11 2 6 4.88 2.32 -11 -2 6 5.49 2.79 -11 2 7 131.82 6.54 -11 2 7 147.1 12.28 -11 -2 7 133.17 11.6 -11 2 8 0.14 0.99 -11 2 8 -0.44 2.6 -11 -2 8 -2.6 2.5 -11 2 9 157.15 9.47 -11 2 9 180.76 13.98 -11 -2 9 167.4 13.18 -11 2 10 3.24 1.79 -11 2 10 3.28 2.59 -11 -2 10 1.04 2.12 -11 2 11 23.2 4.38 -11 2 11 27.86 5.92 -11 -2 11 26.92 5.75 -11 2 12 3.6 2 -11 -2 12 2.1 2.74 -11 2 13 177.7 15.12 -11 -2 13 174.56 14.55 -11 2 14 -4.49 3.47 -11 -2 14 -0.04 2.56 -11 2 15 61.93 9.59 -11 -2 15 52.91 8.58 -11 2 16 3.07 2.89 -11 -2 16 -0.72 2.54 -11 2 -16 1.48 2.83 -11 2 17 50.38 9.02 -11 -2 17 49.44 8.39 -11 2 -17 45.3 7.91 -11 3 0 200.25 13.27 -11 -3 0 199.9 13.2 -11 3 1 85.22 8.91 -11 -3 1 89.54 8.97 -11 3 -1 97.5 9.32 -11 -3 -1 87.47 8.85 -11 3 -2 176.13 12.47 -11 -3 -2 170.35 12.18 -11 3 2 170.42 12.53 -11 -3 2 165.85 12.23 -11 3 3 3.66 2.48 -11 -3 3 3.01 2.85 -11 3 -3 3.87 2.72 -11 -3 -3 7.75 2.99 -11 3 4 66.7 8.17 -11 -3 4 70.52 8.32 -11 3 5 99.07 5.79 -11 3 5 85.34 9.32 -11 -3 5 99.68 9.77 -11 3 6 328.62 18.11 -11 -3 6 307.61 17.24 -11 3 6 351.33 12.22 -11 3 7 138.36 11.96 -11 -3 7 135.21 11.67 -11 3 7 138.01 8.43 -11 3 8 106.42 7.94 -11 3 8 101.82 10.48 -11 -3 8 111.09 10.73 -11 3 9 17.79 3.5 -11 3 9 8.6 3.47 -11 -3 9 13.25 4.02 -11 3 10 39.18 5.59 -11 3 10 37.13 6.73 -11 -3 10 27.17 5.65 -11 3 11 44.76 6.3 -11 3 11 40.41 7.28 -11 -3 11 40.56 7 -11 3 12 332.75 20.37 -11 -3 12 319.32 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-5 11 308.37 18.53 -11 5 -11 343.43 20.56 -11 5 12 194.41 15.65 -11 -5 12 169.89 14.09 -11 5 -12 177.89 15.02 -11 5 13 197.12 16.16 -11 -5 13 200.71 15.59 -11 5 -13 191.61 15.8 -11 5 14 51.74 8.8 -11 -5 14 54.96 8.36 -11 -5 15 -0.39 3.18 -11 5 15 2.62 3.16 -11 5 16 15.62 5.33 -11 -5 16 12.67 4.38 -11 6 0 -1.51 2.14 -11 -6 0 -2.45 2.53 -11 6 -1 29 5.26 -11 -6 -1 24.86 4.98 -11 6 1 33.16 5.7 -11 -6 1 28.02 5.11 -11 6 -1 40.13 6.25 -11 6 2 -0.64 2.31 -11 -6 2 -0.23 2.15 -11 6 -2 1.83 2.09 -11 6 3 149.17 11.72 -11 -6 3 142.83 11.49 -11 6 -3 133.3 11.7 -11 6 4 26.12 5.2 -11 -6 4 20.24 4.74 -11 6 -4 26.87 5.6 -11 6 5 5.38 2.71 -11 -6 5 2.76 2.16 -11 6 -5 2.84 2.42 -11 6 6 8.94 3.39 -11 -6 6 10.17 3.4 -11 6 -6 5.6 2.44 -11 6 7 108.32 10.71 -11 -6 7 111.33 10.74 -11 6 -7 105.44 11.14 -11 6 8 2.85 2.81 -11 -6 8 2.48 2.19 -11 6 -8 5.25 2.71 -11 6 9 43.81 7.1 -11 -6 9 45.1 7.06 -11 6 -9 40.36 7.34 -11 6 10 1.65 2.82 -11 -6 10 0.64 2.21 -11 6 -10 4.31 2.77 -11 6 11 27.27 5.69 -11 -6 11 33.66 6.63 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27.81 5.4 -11 8 -3 11 3.58 -11 8 -4 28.48 5.81 -11 8 -5 15.1 4.85 -11 8 -6 20.85 5.37 -11 8 -7 15.39 4.97 -11 8 -8 21.57 5.64 -12 0 0 402.82 19.89 -12 0 1 0.59 2.73 -12 0 -1 0.73 2.7 -12 0 -2 117.38 10.86 -12 0 2 127.27 11.61 -12 0 3 -1.7 3.26 -12 0 -3 -0.89 2.51 -12 0 4 52.17 7.78 -12 0 -4 41.52 6.83 -12 0 5 -1.56 3.14 -12 0 6 205.66 15.17 -12 0 7 -0.65 2.67 -12 0 8 90.68 10.54 -12 0 9 -0.58 2.89 -12 0 10 46.43 7.89 -12 0 11 0.33 2.42 -12 0 12 252.73 18.18 -12 0 13 -1.92 2.96 -12 0 14 57.56 9.3 -12 0 15 -3.96 3.41 -12 1 0 0.06 1.88 -12 -1 0 -2.99 2.94 -12 1 1 9.49 3.64 -12 -1 1 7.46 3.39 -12 1 -1 15.46 4.62 -12 -1 -1 9.32 3.36 -12 1 -2 2.95 2.39 -12 -1 -2 6.16 3.09 -12 1 2 7.96 3.47 -12 -1 2 3.07 2.35 -12 1 3 4.09 3.28 -12 -1 3 10.56 4.08 -12 1 -3 2.67 2.44 -12 -1 -3 5.27 3.05 -12 1 4 17.9 4.68 -12 -1 4 19.93 4.94 -12 1 -4 24.36 5.33 -12 -1 -4 22.35 5.05 -12 1 5 -0.52 2.23 -12 -1 5 -0.02 2.24 -12 1 6 15.03 4.58 -12 -1 6 21.88 5.37 -12 1 7 4.22 3.15 -12 -1 7 4.34 2.72 -12 1 8 3.55 3.02 -12 -1 8 2.34 3.27 -12 1 9 22.12 5.39 -12 -1 9 15.74 4.63 -12 1 10 22.38 5.74 -12 -1 10 26.92 5.9 -12 1 11 0.33 2.22 -12 -1 11 6 3.32 -12 1 12 10.59 4.49 -12 -1 12 15.24 5.12 -12 1 13 25.53 6.21 -12 -1 13 24.47 6.06 -12 1 14 -1.81 3.86 -12 -1 14 -9.7 4.61 -12 1 15 0.89 2.95 -12 -1 15 -8.43 4.45 -12 2 0 444.18 20.92 -12 -2 0 483.6 21.58 -12 2 1 -0.16 2.09 -12 -2 1 -4.06 2.78 -12 2 -1 -0.43 2.38 -12 -2 -1 -0.64 2.41 -12 2 -2 18.69 4.43 -12 -2 -2 30.17 5.7 -12 2 2 28.47 5.64 -12 -2 2 26.24 5.36 -12 2 -3 4.11 2.68 -12 -2 -3 0.48 2.14 -12 2 3 -2.48 2.56 -12 -2 3 -4.05 2.79 -12 2 4 40.56 6.73 -12 -2 4 44.99 7.11 -12 2 -4 27.95 5.64 -12 -2 -4 39.56 6.59 -12 2 5 3.08 2.53 -12 -2 5 8.85 3.84 -12 2 6 307.23 18.48 -12 -2 6 312.63 18.44 -12 2 7 4.7 3.03 -12 -2 7 1.31 2.21 -12 2 8 77.75 9.84 -12 -2 8 71.17 9.2 -12 2 9 6.59 3.71 -12 -2 9 10.04 3.8 -12 2 10 128.84 12.81 -12 -2 10 126.78 12.43 -12 2 11 11.54 4.36 -12 -2 11 -3.41 2.89 -12 2 12 238.34 17.93 -12 -2 12 226.11 17.01 -12 2 13 3.22 3.57 -12 -2 13 7.77 3.92 -12 2 14 79.48 10.9 -12 -2 14 79.35 10.67 -12 2 15 21.61 6.04 -12 -2 15 23.11 6 -12 3 0 -1.37 2.53 -12 -3 0 -1.45 2.58 -12 3 -1 27.94 5.71 -12 -3 -1 30.52 5.56 -12 3 1 33.87 6.06 -12 -3 1 26.73 5.47 -12 3 -2 114.94 10.74 -12 -3 -2 109.86 10.41 -12 3 2 110.47 10.72 -12 -3 2 104.85 10.37 -12 3 3 -7.37 3.64 -12 -3 3 -4.23 3.01 -12 3 -3 -0.29 2.33 -12 -3 -3 0.75 2.13 -12 3 4 35.91 6.52 -12 -3 4 40.04 6.66 -12 3 5 -4.93 3.03 -12 -3 5 -0.26 1.98 -12 3 6 4.12 3 -12 -3 6 -0.32 2.45 -12 3 7 1.93 2.17 -12 -3 7 0.9 2.56 -12 3 8 104.68 11.24 -12 -3 8 101.39 10.92 -12 3 9 1.28 3.06 -12 -3 9 2.2 2.75 -12 3 10 69.8 9.66 -12 -3 10 56.36 8.36 -12 3 11 33.02 6.81 -12 -3 11 18.9 5.06 -12 3 12 37.37 7.71 -12 -3 12 30.52 6.63 -12 3 13 34.27 7.2 -12 -3 13 29.01 6.48 -12 3 14 24.38 6.63 -12 -3 14 20.14 5.64 -12 -4 0 379.37 19.18 -12 4 0 392.52 19.81 -12 4 -1 81.05 9.14 -12 -4 -1 99.11 9.95 -12 4 1 93.82 9.76 -12 -4 1 79.44 9 -12 4 2 10.24 3.48 -12 -4 2 13.74 4.03 -12 4 -2 14.74 3.98 -12 -4 -2 11.65 3.62 -12 4 3 -1.56 3.01 -12 -4 3 -10.06 3.99 -12 4 4 62.32 8.3 -12 -4 4 82.26 9.44 -12 4 5 146.19 12.69 -12 -4 5 134.74 12.07 -12 4 6 245.7 16.6 -12 -4 6 235.19 16.02 -12 4 7 125.08 12.24 -12 -4 7 146.13 12.78 -12 4 8 19.33 5.21 -12 -4 8 16.18 4.51 -12 4 9 -5.78 3.52 -12 -4 9 1.4 2.5 -12 -4 10 168.05 14.18 -12 4 10 190.05 15.64 -12 4 11 91.84 11.28 -12 -4 11 94.83 10.88 -12 4 -11 96.9 11.5 -12 4 12 98.84 11.67 -12 -4 12 101.1 11.4 -12 4 -12 118.09 12.65 -12 4 13 203.87 17.25 -12 -4 13 205.71 16.33 -12 4 14 2.31 2.96 -12 -4 14 -2.93 3.12 -12 5 0 -0.93 2.17 -12 -5 0 -1.88 2.78 -12 5 -1 2.09 2.15 -12 -5 -1 5.95 2.88 -12 5 1 6.75 2.94 -12 -5 1 6.34 3.1 -12 5 -2 79.54 9.14 -12 5 2 79.85 9.11 -12 -5 2 79.91 9 -12 -5 -2 81.38 9.15 -12 5 3 129.24 11.64 -12 -5 3 129.41 11.56 -12 5 4 5.33 3.07 -12 -5 4 2.19 2.14 -12 5 5 10.82 3.97 -12 -5 5 12.98 4 -12 5 6 1.36 2.44 -12 -5 6 6.46 3.17 -12 5 -7 73.38 9.63 -12 5 7 51.8 7.9 -12 -5 7 66.41 8.87 -12 5 -8 36.58 7.04 -12 5 8 32.74 6.51 -12 -5 8 36.25 6.85 -12 5 -9 92.21 10.99 -12 -5 9 81.12 9.95 -12 5 9 77.52 9.9 -12 5 10 -3.69 2.88 -12 -5 10 2.81 2.71 -12 5 -10 3.93 3.33 -12 5 11 21.37 5.85 -12 -5 11 24.74 5.55 -12 5 -11 31.89 6.92 -12 5 12 38.8 7.74 -12 -5 12 34.28 6.95 -12 5 13 11.16 4.57 -12 -5 13 24.06 5.86 -12 6 0 3.2 2.69 -12 -6 0 9.57 3.68 -12 6 1 396.35 20 -12 -6 1 414.6 20.27 -12 6 2 4.13 2.86 -12 -6 2 3.79 2.94 -12 6 -2 5.65 3.13 -12 6 3 -2.33 3.18 -12 -6 3 -7.24 3.22 -12 6 -3 3.16 2.48 -12 6 4 15.73 4.39 -12 -6 4 18.76 4.72 -12 6 -4 24.05 5.6 -12 6 5 571.25 24.77 -12 -6 5 574.82 24.67 -12 6 -5 580.55 26.15 -12 6 6 6.06 3.25 -12 -6 6 1.36 2.6 -12 6 -6 5.8 3.73 -12 6 7 270.17 17.54 -12 -6 7 257.69 17.12 -12 6 -7 248.1 17.66 -12 6 8 -4.94 3.04 -12 -6 8 2.02 2.41 -12 6 -8 4.85 3.3 -12 6 9 17.86 4.93 -12 -6 9 10.05 4.29 -12 6 -9 13.02 4.32 -12 6 10 -3.23 2.8 -12 -6 10 -2.32 2.41 -12 -6 11 382.57 21.87 -12 6 11 354.01 21.55 -12 6 12 -0.45 2.68 -12 -6 12 3.51 3.41 -12 6 13 144.11 14.36 -12 7 0 4.53 2.51 -12 7 1 28.15 5.64 -12 -7 1 30.98 5.6 -12 7 1 23.73 4.88 -12 7 -1 24.39 5.24 -12 7 2 10.86 3.69 -12 -7 2 10.72 3.77 -12 7 -2 9.15 3.39 -12 7 3 138.21 11.94 -12 -7 3 134.73 11.77 -12 7 -3 144.13 12.84 -12 7 4 28.96 5.66 -12 -7 4 33.77 6.17 -12 7 -4 35.6 6.72 -12 7 5 32.76 6.1 -12 -7 5 32.71 6.08 -12 7 -5 29.64 6.12 -12 7 6 2.22 2.41 -12 -7 6 5.35 3.07 -12 7 -6 6.49 3.33 -12 7 7 27.23 5.78 -12 -7 7 28.79 5.88 -12 7 -7 23.46 5.89 -12 7 8 17.86 4.8 -12 -7 8 8.86 3.74 -12 7 -8 13 4.53 -12 7 9 53.89 8.01 -12 -7 9 68.3 9.18 -12 7 10 -2.1 2.54 -12 8 -3 -6.15 3.02 -12 8 -4 11.12 3.88 -12 8 -5 136.64 13.06 -12 8 -6 18.91 5.65 -13 0 0 -1.4 2.55 -13 0 1 -5.83 3.34 -13 0 -1 -6.02 3.14 -13 0 2 14.96 4.44 -13 0 -2 20.27 5.19 -13 0 -3 2.75 2.4 -13 0 3 -1.7 2.63 -13 0 -4 35.71 6.65 -13 0 4 53.32 8.18 -13 0 5 -1.01 2.62 -13 0 6 1.48 2.99 -13 0 7 -0.66 2.47 -13 0 8 80.57 10.2 -13 0 9 -0.91 2.8 -13 0 10 124.52 13.14 -13 0 11 -2.39 3.8 -13 0 12 1.25 2.46 -13 1 0 572.48 24.94 -13 -1 0 625.97 25.91 -13 1 -1 87.15 9.99 -13 -1 -1 91.79 10.05 -13 1 1 94.94 10.49 -13 -1 1 87.06 10.06 -13 1 -2 124.32 11.75 -13 -1 -2 160.59 13.24 -13 1 2 152.5 13.28 -13 -1 2 122.36 11.89 -13 1 -3 0.2 3.6 -13 -1 -3 -1.01 3.99 -13 1 3 -1.11 3.71 -13 -1 3 -0.06 3.46 -13 1 4 130.19 12.73 -13 -1 4 137.13 12.92 -13 1 -4 133.76 12.39 -13 -1 -4 148.56 12.97 -13 1 5 87.12 10.65 -13 -1 5 80.84 10.16 -13 1 6 351.42 20.96 -13 -1 6 370.65 21.32 -13 1 7 22.66 5.92 -13 -1 7 32.83 6.83 -13 1 8 41.67 7.62 -13 -1 8 47.82 8.21 -13 1 9 16.67 5.03 -13 -1 9 18.01 5.62 -13 1 10 325.07 21.1 -13 -1 10 320.03 20.62 -13 1 11 98.33 11.97 -13 -1 11 96.83 11.66 -13 1 12 401.8 23.93 -13 -1 12 425.83 24.23 -13 2 0 -0.52 3.07 -13 -2 0 -0.67 2.94 -13 2 -1 -2.69 2.24 -13 -2 -1 -3.71 2.67 -13 2 1 -1.18 3.01 -13 -2 1 -3.18 2.75 -13 2 2 27.26 5.84 -13 -2 2 38.08 6.67 -13 2 -2 45.25 7.36 -13 -2 -2 33.82 6.3 -13 2 -3 10.01 3.88 -13 -2 -3 15.75 4.65 -13 2 3 21.46 5.61 -13 -2 3 9.08 3.94 -13 2 4 105.15 11.22 -13 -2 4 103.74 11.12 -13 2 5 4.4 3.29 -13 -2 5 1.95 2.97 -13 2 6 11.73 4.17 -13 -2 6 9.39 4.21 -13 2 7 0.23 2.74 -13 -2 7 4.52 2.85 -13 -2 8 78.84 10.03 -13 2 8 58.5 9 -13 2 9 14.29 5.28 -13 -2 9 12.6 4.58 -13 2 10 62.28 9.44 -13 -2 10 64.84 9.4 -13 2 11 18.63 5.48 -13 -2 11 15.59 5.13 -13 2 12 7.99 4.48 -13 3 0 2.26 2.54 -13 -3 0 2.37 2.51 -13 3 -1 128.78 11.84 -13 -3 -1 132.4 11.99 -13 3 1 119.6 11.58 -13 -3 1 145.95 12.66 -13 3 -2 19.68 4.9 -13 3 2 24.08 5.36 -13 -3 -2 30.28 6.1 -13 -3 2 18.72 4.85 -13 -3 3 -6.22 3.35 -13 3 -3 0.35 2.41 -13 -3 -3 2.63 2.81 -13 3 3 -2.56 2.94 -13 3 4 -2.29 3.42 -13 -3 4 -2.02 3.16 -13 3 5 134.67 12.83 -13 -3 5 116.78 11.81 -13 3 6 -0.37 2.84 -13 -3 6 4.15 3.28 -13 -3 7 77.62 9.95 -13 3 7 75.01 9.92 -13 3 8 47.27 8.19 -13 -3 8 37.14 7.09 -13 3 9 0.4 2.84 -13 -3 9 4.19 3.26 -13 3 10 10.42 4.43 -13 -3 10 10.64 4.03 -13 -3 11 221.59 17.31 -13 3 11 213.8 17.66 -13 4 0 -10.58 4.13 -13 -4 0 -9.97 3.86 -13 4 1 45.21 7.35 -13 -4 1 38.86 6.63 -13 4 -1 41.63 7.09 -13 -4 -1 38.23 6.52 -13 4 -2 22.83 5.62 -13 -4 -2 22.96 5.41 -13 4 2 17.23 4.82 -13 -4 2 16.13 4.53 -13 4 3 90.53 10.36 -13 -4 3 102.41 10.85 -13 4 4 97.54 10.88 -13 -4 4 79.88 9.76 -13 4 5 56.68 8.45 -13 -4 5 58.52 8.46 -13 4 6 -0.1 2.34 -13 -4 6 -0.51 2.16 -13 4 7 -3.67 2.98 -13 -4 7 -1.95 2.31 -13 4 8 68.4 9.62 -13 -4 8 70.97 9.48 -13 4 9 69.02 9.98 -13 -4 9 73.5 9.84 -13 4 10 42.56 8.04 -13 -4 10 51.12 8.5 -13 4 11 4.77 3.02 -13 5 0 0.2 1.79 -13 -5 0 -2.06 2.43 -13 5 1 14.75 4.14 -13 -5 1 7.43 3.27 -13 5 -1 10.43 3.8 -13 -5 -1 15.63 4.62 -13 5 2 -6.03 3 -13 -5 2 1.92 2.24 -13 5 3 -4.17 2.7 -13 -5 3 -0.09 1.78 -13 5 4 0.75 1.77 -13 -5 4 0.6 2.02 -13 5 5 3.87 2.62 -13 -5 5 -0.68 1.9 -13 5 6 20.57 5.37 -13 -5 6 16.19 4.68 -13 5 7 65.93 9.29 -13 -5 7 65.89 9.24 -13 5 8 -0.54 2.44 -13 -5 8 5.66 3.76 -13 5 -8 9.76 4.08 -13 5 9 10.94 4.56 -13 -5 9 12.62 4.63 -13 5 10 11.27 4.51 -13 -5 10 2.01 2.73 -13 6 0 -4.14 2.99 -13 -6 0 -0.44 3.04 -13 6 1 33.94 6.44 -13 -6 1 26.8 5.74 -13 6 2 0.17 2.64 -13 -6 2 -2.38 3.37 -13 6 -2 0.74 2.39 -13 6 3 128.18 12.19 -13 -6 3 132.15 12.36 -13 6 -3 161.77 14.18 -13 6 4 5.52 3.14 -13 -6 4 3.17 2.81 -13 6 -4 9.49 4.04 -13 6 -5 15.81 4.82 -13 6 5 13.13 3.9 -13 -6 5 14.31 4.58 -13 6 -6 0.92 2.02 -13 6 6 5.18 3 -13 -6 6 -0.14 1.65 -13 6 7 28.77 6.43 -13 -6 7 25.02 5.62 -13 6 8 9.95 3.95 -13 -6 8 -2.68 2.95 -13 6 9 133.09 13.45 -13 -6 9 148.09 13.82 -13 7 -1 50.78 7.65 -13 7 -2 -1.37 2.31 -13 7 2 7.27 3.26 -13 7 -3 -1.36 2.51 -13 7 3 -1.4 2.02 -13 7 -4 28.68 6.32 -13 7 4 25.6 5.68 -13 7 -5 73.62 9.92 -13 7 5 73.14 9.45 -14 0 0 51.75 8.25 -14 0 -1 1.41 2.44 -14 0 1 1.39 2.85 -14 0 2 0.82 2.14 -14 0 -2 3.47 2.61 -14 0 3 -1.01 2.27 -14 0 -3 -3.75 3.19 -14 0 4 13.21 4.75 -14 0 5 -2.29 2.83 -14 0 6 97.97 11.68 -14 0 7 0.96 3.3 -14 1 0 -5.08 3.69 -14 -1 0 -2.95 3.94 -14 1 -1 81.29 10.09 -14 -1 -1 73.62 9.66 -14 1 1 74.32 9.9 -14 -1 1 84.44 10.51 -14 1 -2 485.98 24.14 -14 -1 -2 448.71 23.1 -14 1 2 488.17 24.56 -14 -1 2 477.24 24.16 -14 1 3 62.94 9.26 -14 -1 3 73.19 9.9 -14 1 -3 67.61 9.43 -14 -1 -3 57.21 8.78 -14 1 4 366.54 21.89 -14 -1 4 331.14 20.82 -14 1 5 5.14 3.24 -14 -1 5 5.42 3.49 -14 1 6 2.86 2.98 -14 -1 6 9.11 4.41 -14 1 7 73.89 10.34 -14 -1 7 68.61 9.96 -14 -2 0 4.57 3.51 -14 2 0 17.09 4.99 -14 2 -1 -1.37 2.44 -14 -2 -1 0.49 2.49 -14 2 1 -0.69 2.16 -14 -2 1 -8.34 4.02 -14 2 -2 22.86 5.42 -14 -2 -2 23.55 5.55 -14 2 2 23.68 5.6 -14 -2 2 21.82 5.56 -14 2 3 0.36 2.02 -14 -2 3 0.14 2.83 -14 2 -3 -9.09 3.84 -14 -2 -3 -2.65 4.14 -14 2 4 25.38 5.75 -14 -2 4 24.44 5.89 -14 2 5 -0.62 2.18 -14 -2 5 1.04 2.29 -14 2 6 136.72 13.72 -14 -2 6 148.76 14.18 -14 2 7 5.57 3.52 -14 -2 7 14.6 4.91 -14 3 0 -0.82 2.98 -14 -3 0 -4.85 3.43 -14 3 1 57.94 8.62 -14 -3 1 56.22 8.46 -14 3 -1 53.28 8.27 -14 -3 -1 47.52 7.63 -14 3 2 -1.15 2.81 -14 -3 2 -1.08 3.45 -14 3 -2 -6.4 3.64 -14 -3 -2 -2.91 3.06 -14 3 3 110.38 11.91 -14 -3 3 94.33 10.86 -14 3 4 1.59 2.66 -14 -3 4 4.53 2.71 -14 3 5 17.59 5.25 -14 -3 5 11.68 4.29 -14 3 6 3.95 2.96 -14 -3 6 -1.43 2.6 -14 4 0 97.1 11.07 -14 -4 0 76.85 9.68 -14 4 1 55.05 8.59 -14 -4 1 62.29 8.87 -14 4 -1 70.91 9.63 -14 -4 -1 60.8 8.77 -14 4 -2 20.04 5.31 -14 -4 -2 19.93 5.35 -14 4 2 23.01 5.81 -14 -4 2 25.48 5.82 -14 4 3 -2.61 3.92 -14 -4 3 -1.41 2.95 -14 4 4 8.4 4.06 -14 -4 4 8.64 4.29 -14 4 5 73.22 10.09 -14 -4 5 72.32 9.88 -14 5 0 -4.43 3.16 -14 -5 0 -5.07 3.51 -14 5 -1 -2.98 2.85 -14 5 1 1.69 2.58 -14 -5 -1 1.99 2.77 -14 5 2 7.55 3.74 -14 -5 2 5.04 3.05 -14 5 3 16.07 4.91 -14 -5 3 25.26 5.8 -14 5 4 4.5 3 -14 6 -2 3.73 3.01 -14 6 -3 -3.68 2.99 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 2 13 3 0.1475 2 13 1 0.1447 1 1 -30 0.0605 -1 0 30 0.0636 -1 -12 -5 0.1615 10 10 -5 0.0899 16 -2 2 0.0856 -16 0 -1 0.0880 -6 -12 6 0.1609 15 5 -1 0.0823 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 O2 110.9(5) . . ? O1 Mo1 O4 106.3(7) . . ? O1 Mo1 O3 117.7(9) . . ? O2 Mo1 O4 103.4(7) . . ? O2 Mo1 O3 111.4(8) . . ? O3 Mo1 O4 105.9(6) . . ? N2 Cu1 O1 103.46(10) 7_575 . ? N2 Cu1 N1 153.25(12) 7_575 . ? N1 Cu1 O1 100.03(10) . . ? Mo1 O1 Cu1 159.4(4) . . ? Mo1A O1 Cu1 158.37(19) . . ? C9 N2 Cu1 122.7(2) . 7_576 ? C8 N2 Cu1 119.6(2) . 7_576 ? C8 N2 C9 117.6(3) . . ? C5 N1 Cu1 121.4(2) . . ? C1 N1 Cu1 120.9(2) . . ? C1 N1 C5 117.7(3) . . ? C10 C6 C3 121.7(3) . . ? C7 C6 C10 118.0(3) . . ? C7 C6 C3 120.3(3) . . ? N1 C5 H5 118.9 . . ? N1 C5 C4 122.2(3) . . ? C4 C5 H5 118.9 . . ? C6 C10 H10 120.6 . . ? C9 C10 C6 118.8(3) . . ? C9 C10 H10 120.6 . . ? N2 C9 C10 123.2(3) . . ? N2 C9 H9 118.4 . . ? C10 C9 H9 118.4 . . ? N2 C8 H8 118.7 . . ? N2 C8 C7 122.6(3) . . ? C7 C8 H8 118.7 . . ? N1 C1 H1 118.4 . . ? N1 C1 C2 123.2(3) . . ? C2 C1 H1 118.4 . . ? C1 C2 H2 120.2 . . ? C1 C2 C3 119.6(3) . . ? C3 C2 H2 120.2 . . ? C2 C3 C6 121.2(3) . . ? C2 C3 C4 117.5(3) . . ? C4 C3 C6 121.3(3) . . ? C5 C4 C3 119.7(3) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C6 C7 C8 119.8(3) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? Mo1 O3 Mo1 161.0(16) 3_655 . ? O1 Mo1A O3A 100.5(5) . 3_655 ? O1 Mo1A O3A 112.7(6) . . ? O1 Mo1A O4A 105.9(13) . . ? O2 Mo1A O1 109.6(2) . . ? O2 Mo1A O3A 103.7(5) . 3_655 ? O2 Mo1A O3A 115.2(5) . . ? O2 Mo1A O4A 107.4(14) . . ? O3A Mo1A O3A 23.4(8) . 3_655 ? O4A Mo1A O3A 105.4(13) . . ? O4A Mo1A O3A 128.8(14) . 3_655 ? O3A O3A Mo1A 92.3(19) 3_655 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 O1 1.704(9) . ? Mo1 O2 1.742(10) . ? Mo1 O4 1.822(15) . ? Mo1 O3 1.790(10) . ? Cu1 O1 2.177(2) . ? Cu1 N2 1.931(3) 7_575 ? Cu1 N1 1.931(3) . ? O1 Mo1A 1.748(4) . ? N2 C9 1.343(4) . ? N2 C8 1.340(4) . ? N1 C5 1.356(4) . ? N1 C1 1.337(4) . ? C6 C10 1.392(4) . ? C6 C3 1.486(4) . ? C6 C7 1.383(5) . ? C5 H5 0.9500 . ? C5 C4 1.388(4) . ? C10 H10 0.9500 . ? C10 C9 1.389(4) . ? C9 H9 0.9500 . ? C8 H8 0.9500 . ? C8 C7 1.385(4) . ? C1 H1 0.9500 . ? C1 C2 1.385(4) . ? C2 H2 0.9500 . ? C2 C3 1.389(5) . ? C3 C4 1.397(4) . ? C4 H4 0.9500 . ? C7 H7 0.9500 . ? O2 Mo1A 1.724(4) . ? Mo1A O3A 2.041(15) 3_655 ? Mo1A O3A 1.840(13) . ? Mo1A O4A 1.787(18) . ? O3A O3A 0.81(3) 3_655 ? 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 O1 Mo1A O2 166.3(4) . . . . ? Cu1 O1 Mo1A O3A -64.1(10) . . . . ? Cu1 O1 Mo1A O3A -85.0(8) . . . 3_655 ? Cu1 O1 Mo1A O4A 50.7(17) . . . . ? Cu1 N2 C9 C10 178.8(2) 7_576 . . . ? Cu1 N2 C8 C7 -178.1(3) 7_576 . . . ? Cu1 N1 C5 C4 -177.5(2) . . . . ? Cu1 N1 C1 C2 176.7(3) . . . . ? O1 Mo1 O3 Mo1 26.8(6) . . . 3_655 ? O1 Mo1A O3A Mo1A -41(2) . . . 3_655 ? O1 Mo1A O3A O3A -62.1(4) . . . 3_655 ? N2 C8 C7 C6 -1.2(6) . . . . ? N1 C5 C4 C3 1.1(5) . . . . ? N1 C1 C2 C3 0.4(5) . . . . ? C6 C10 C9 N2 -0.4(5) . . . . ? C6 C3 C4 C5 175.7(3) . . . . ? C5 N1 C1 C2 -2.0(5) . . . . ? C10 C6 C3 C2 -146.1(3) . . . . ? C10 C6 C3 C4 35.6(5) . . . . ? C10 C6 C7 C8 0.9(5) . . . . ? C9 N2 C8 C7 0.7(5) . . . . ? C8 N2 C9 C10 0.1(5) . . . . ? C1 N1 C5 C4 1.2(5) . . . . ? C1 C2 C3 C6 -176.4(3) . . . . ? C1 C2 C3 C4 1.9(5) . . . . ? C2 C3 C4 C5 -2.7(5) . . . . ? C3 C6 C10 C9 -179.7(3) . . . . ? C3 C6 C7 C8 -179.6(3) . . . . ? C7 C6 C10 C9 -0.2(5) . . . . ? C7 C6 C3 C2 34.4(5) . . . . ? C7 C6 C3 C4 -143.9(3) . . . . ? O2 Mo1 O1 Cu1 173.1(6) . . . . ? O2 Mo1 O3 Mo1 156.4(6) . . . 3_655 ? O2 Mo1A O3A Mo1A 86.1(19) . . . 3_655 ? O2 Mo1A O3A O3A 64.7(4) . . . 3_655 ? O4 Mo1 O1 Cu1 61.4(15) . . . . ? O4 Mo1 O3 Mo1 -91.8(6) . . . 3_655 ? O3 Mo1 O1 Cu1 -57.1(15) . . . . ? O3A Mo1A O3A Mo1A 21.5(18) 3_655 . . 3_655 ? O4A Mo1A O3A Mo1A -156(2) . . . 3_655 ? O4A Mo1A O3A O3A -177.1(13) . . . 3_655 ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.5768 12.5954 3.2675 0.0808 0.3261 0.9419 1.6493 12.6506 1.4522 0.0673 0.2699 0.9605 1.2085 1.0188 -29.8923 -0.2213 -0.9228 0.3154 -1.1338 -0.4401 29.9809 0.2246 0.9358 -0.2717 -1.4885 -12.4782 -5.2917 -0.0956 -0.3877 -0.9168 9.9179 9.9468 -4.9286 -0.4895 0.1200 0.8637 16.1661 -2.2542 2.4893 -0.9696 0.2332 -0.0741 -16.4695 -0.1104 -1.1646 0.9654 -0.2327 -0.1177 -5.9877 -11.5687 6.1457 0.2438 -0.0611 -0.9679 15.3737 4.5430 -1.4428 -0.8599 0.2082 0.4661 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 0.000 0.000 0.000 21.6 2.4 '0.2 water' 2 0.000 0.000 0.500 21.6 2.4 '0.2 water' 3 0.500 0.500 0.500 21.6 2.4 '0.2 water' 4 0.500 0.500 1.000 21.6 2.4 '0.2 water'