#------------------------------------------------------------------------------ #$Date: 2024-08-05 22:07:42 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293864 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716684.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7716684 loop_ _publ_author_name 'Calhau, Isabel B.' 'Gomes, Ana C.' 'Mendes, Ricardo F.' 'Almeida Paz, Filipe A.' 'Gonçalves, Isabel S' 'Pillinger, Martyn' _publ_section_title ; An organic-organometallic CO-releasing material comprising 4,4'-bipyridine and molybdenum subcarbonyl building blocks. ; _journal_issue 30 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12783 _journal_page_last 12796 _journal_paper_doi 10.1039/d4dt01303d _journal_volume 53 _journal_year 2024 _chemical_formula_moiety 'C15 H8 Mo N2 O5, C10 H8 N2' _chemical_formula_sum 'C25 H16 Mo N4 O5' _chemical_formula_weight 548.36 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2024-07-01 _audit_creation_method ; Olex2 1.5-ac5-024 (compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498) ; _audit_update_record ; 2024-07-05 deposited with the CCDC. 2024-07-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.752(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1579(8) _cell_length_b 21.788(3) _cell_length_c 15.1954(17) _cell_measurement_reflns_used 9984 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.16 _cell_measurement_theta_min 2.30 _cell_volume 2361.7(5) _computing_cell_refinement 'SAINT V8.37a (Bruker, 2015)' _computing_data_collection 'APEX3 2016.9-0 (Bruker, 2016)' _computing_data_reduction 'SAINT V8.37a (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5-ac5-024 (Bourhis et al., 2015)' _diffrn_ambient_temperature 150.00 _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0221 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4247 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.338 _diffrn_reflns_theta_min 3.582 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.599 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6301 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0767 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8449. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.542 _exptl_crystal_description needle _exptl_crystal_F_000 1104 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.796 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 317 _refine_ls_number_reflns 4247 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.105 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0318 _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^)+(0.0216P)^2^+5.2919P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0798 _refine_ls_wR_factor_ref 0.0823 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3989 _reflns_number_total 4247 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL a_a.res in P2(1)/c fpd8_23_020.res created by SHELXL-2019/2 at 16:38:22 on 01-Jul-2024 CELL 0.71073 7.1579 21.7877 15.1954 90 94.752 90 ZERR 4 0.0008 0.0025 0.0017 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Mo UNIT 100 64 16 20 4 EQIV $1 +X,1.5-Y,0.5+Z EQIV $2 1-X,1-Y,1-Z EQIV $3 +X,1.5-Y,-0.5+Z EQIV $4 1-X,0.5+Y,1.5-Z L.S. 10 PLAN 5 TEMP -123.15 HTAB C6 N2_$1 HTAB C10 N3_$2 HTAB C20 N4_$3 HTAB C25 O5_$4 CONF LIST 4 BOND $H HTAB MORE -1 fmap 2 acta SHEL 5.8 0.83 OMIT -3 2 17 OMIT -3 8 15 OMIT -3 12 14 OMIT -3 1 14 OMIT -3 11 13 OMIT -6 1 13 OMIT 3 14 12 OMIT -3 5 12 OMIT -3 13 11 OMIT -3 9 11 OMIT -3 7 11 OMIT 3 2 11 OMIT -3 1 11 OMIT -3 19 10 OMIT -3 14 10 OMIT -6 12 10 OMIT 6 6 10 OMIT -3 21 8 OMIT -6 8 8 OMIT -6 4 8 OMIT 3 1 8 OMIT -5 1 8 OMIT 3 22 7 OMIT -3 22 7 OMIT -3 16 7 OMIT 3 7 7 OMIT -3 6 7 OMIT -3 4 7 OMIT 3 7 6 OMIT 6 5 6 OMIT -3 4 6 OMIT 6 3 6 OMIT -3 1 6 OMIT -2 24 5 OMIT 3 13 5 OMIT -3 4 5 OMIT 3 23 4 OMIT -3 19 4 OMIT -6 13 4 OMIT 3 10 4 OMIT -6 9 4 OMIT -6 1 4 OMIT -5 20 3 OMIT -7 2 3 OMIT -3 21 2 OMIT 3 14 2 OMIT -3 7 2 OMIT -3 3 2 OMIT -3 20 1 OMIT 3 18 1 OMIT 6 16 1 OMIT 1 16 1 OMIT -3 15 1 OMIT 6 12 1 OMIT 6 10 1 OMIT 3 8 0 OMIT 6 4 0 REM REM REM WGHT 0.021600 5.291900 BASF 0.17611 FVAR 1.07473 MO1 5 0.206064 0.477814 0.806756 11.00000 0.02265 0.01699 = 0.01831 -0.00002 0.00056 0.00030 C1 1 -0.034600 0.497950 0.866109 11.00000 0.03000 0.02433 = 0.02686 0.00063 0.00346 0.00096 C2 1 0.056954 0.426430 0.713440 11.00000 0.02645 0.02499 = 0.02802 -0.00105 0.00262 0.00518 C3 1 0.448357 0.451612 0.756324 11.00000 0.02810 0.02251 = 0.02575 -0.00030 0.00295 -0.00370 C4 1 0.356658 0.528682 0.902444 11.00000 0.02676 0.01732 = 0.02302 0.00704 0.00294 0.00556 C5 1 0.238124 0.404408 0.882841 11.00000 0.02619 0.02308 = 0.02282 -0.00382 0.00374 -0.00114 C6 1 0.148404 0.619298 0.759037 11.00000 0.02710 0.02370 = 0.01727 -0.00079 -0.00010 0.00231 AFIX 43 H6 2 0.134398 0.620712 0.820630 11.00000 -1.20000 AFIX 0 C7 1 0.138896 0.673462 0.712665 11.00000 0.02698 0.02004 = 0.02049 -0.00099 -0.00048 0.00214 AFIX 43 H7 2 0.123486 0.711149 0.742663 11.00000 -1.20000 AFIX 0 C8 1 0.151797 0.673216 0.621849 11.00000 0.01772 0.02310 = 0.02177 0.00166 -0.00069 -0.00047 C9 1 0.176542 0.616652 0.582501 11.00000 0.02614 0.02651 = 0.01762 0.00003 0.00363 -0.00096 AFIX 43 H9 2 0.184146 0.614044 0.520493 11.00000 -1.20000 AFIX 0 C10 1 0.190183 0.563866 0.633818 11.00000 0.02555 0.02222 = 0.02035 -0.00260 0.00221 -0.00012 AFIX 43 H10 2 0.210022 0.525750 0.605696 11.00000 -1.20000 AFIX 0 C11 1 0.141748 0.731218 0.570196 11.00000 0.01994 0.02425 = 0.02244 0.00205 0.00243 0.00066 C12 1 0.220420 0.785428 0.604908 11.00000 0.03428 0.02664 = 0.02240 0.00193 -0.00329 -0.00281 AFIX 43 H12 2 0.280248 0.786245 0.663086 11.00000 -1.20000 AFIX 0 C13 1 0.210531 0.838051 0.553797 11.00000 0.03897 0.02312 = 0.03056 0.00144 0.00127 -0.00234 AFIX 43 H13 2 0.266602 0.874411 0.578296 11.00000 -1.20000 AFIX 0 C14 1 0.048843 0.788632 0.440183 11.00000 0.03108 0.03640 = 0.02151 0.00880 -0.00031 -0.00379 AFIX 43 H14 2 -0.014445 0.789563 0.382720 11.00000 -1.20000 AFIX 0 C15 1 0.054161 0.733351 0.485363 11.00000 0.02989 0.02838 = 0.02174 0.00252 -0.00028 -0.00537 AFIX 43 H15 2 -0.001183 0.697558 0.458717 11.00000 -1.20000 AFIX 0 C16 1 0.714062 0.535436 0.573099 11.00000 0.04183 0.01984 = 0.03957 -0.00210 0.00065 0.00081 AFIX 43 H16 2 0.740216 0.493050 0.582144 11.00000 -1.20000 AFIX 0 C17 1 0.707486 0.572198 0.646760 11.00000 0.02948 0.02173 = 0.02837 0.00314 0.00077 -0.00064 AFIX 43 H17 2 0.730863 0.555308 0.704256 11.00000 -1.20000 AFIX 0 C18 1 0.666122 0.634435 0.635808 11.00000 0.01761 0.02135 = 0.02693 -0.00070 0.00266 -0.00078 C19 1 0.636328 0.655677 0.549555 11.00000 0.03146 0.02238 = 0.02929 0.00322 0.00442 -0.00043 AFIX 43 H19 2 0.608232 0.697708 0.538328 11.00000 -1.20000 AFIX 0 C20 1 0.647879 0.615240 0.480376 11.00000 0.04209 0.03390 = 0.02440 0.00323 0.00655 -0.00333 AFIX 43 H20 2 0.627284 0.630921 0.422044 11.00000 -1.20000 AFIX 0 C21 1 0.651354 0.675694 0.712472 11.00000 0.01777 0.02129 = 0.02671 0.00069 0.00028 -0.00025 C22 1 0.603163 0.654230 0.793631 11.00000 0.02779 0.02937 = 0.02792 0.00084 0.00143 -0.00572 AFIX 43 H22 2 0.584999 0.611530 0.802271 11.00000 -1.20000 AFIX 0 C23 1 0.581590 0.694933 0.861872 11.00000 0.03421 0.04231 = 0.02536 -0.00092 0.00231 -0.00363 AFIX 43 H23 2 0.548459 0.678795 0.916536 11.00000 -1.20000 AFIX 0 C24 1 0.655914 0.775772 0.777679 11.00000 0.04543 0.02291 = 0.04065 -0.00299 -0.00355 0.00385 AFIX 43 H24 2 0.676859 0.818560 0.771576 11.00000 -1.20000 AFIX 0 C25 1 0.680559 0.738776 0.705708 11.00000 0.03702 0.02263 = 0.03173 0.00327 0.00133 0.00190 AFIX 43 H25 2 0.716907 0.756058 0.652323 11.00000 -1.20000 AFIX 0 N1 3 0.176505 0.564286 0.721942 11.00000 0.02112 0.01960 = 0.02064 -0.00085 0.00119 0.00070 N2 3 0.126574 0.840728 0.471844 11.00000 0.03362 0.02889 = 0.02964 0.00817 0.00184 -0.00239 N3 3 0.686139 0.555435 0.489979 11.00000 0.04724 0.03064 = 0.03353 -0.00606 0.00641 -0.00266 N4 3 0.604548 0.755652 0.855567 11.00000 0.04169 0.03680 = 0.03255 -0.00829 -0.00118 0.00279 O1 4 -0.166014 0.506926 0.901350 11.00000 0.03718 0.05345 = 0.04949 -0.00184 0.01442 0.00549 O2 4 -0.024840 0.395429 0.662666 11.00000 0.03966 0.04427 = 0.04453 -0.02012 -0.00497 -0.00451 O3 4 0.585511 0.432791 0.733054 11.00000 0.03188 0.03974 = 0.05307 -0.00256 0.01178 0.00420 O4 4 0.440711 0.556616 0.955091 11.00000 0.03812 0.02233 = 0.02983 -0.00308 -0.00907 0.00113 O5 4 0.260937 0.361060 0.926010 11.00000 0.04962 0.02180 = 0.03327 0.00743 0.00083 0.00020 HKLF 5 REM a_a.res in P2(1)/c REM wR2 = 0.0823, GooF = S = 1.105, Restrained GooF = 1.105 for all data REM R1 = 0.0318 for 3989 Fo > 4sig(Fo) and 0.0346 for all 4247 data REM 317 parameters refined using 0 restraints END WGHT 0.0216 5.2909 REM Instructions for potential hydrogen bonds HTAB C6 N2_$1 HTAB C10 N3_$2 HTAB C20 N4_$3 HTAB C25 O5_$4 REM Highest difference peak 0.796, deepest hole -0.426, 1-sigma level 0.068 Q1 1 0.3449 0.4766 0.7944 11.00000 0.05 0.80 Q2 1 0.5078 0.4786 0.8027 11.00000 0.05 0.74 Q3 1 0.0723 0.4782 0.8296 11.00000 0.05 0.56 Q4 1 0.7157 0.4773 0.8005 11.00000 0.05 0.54 Q5 1 -0.0819 0.4756 0.8169 11.00000 0.05 0.49 REM The information below was added by Olex2. REM REM R1 = 0.0318 for 3989 Fo > 4sig(Fo) and 0.0346 for all 4247 data REM 317 parameters refined using n/a restraints REM Highest difference peak 0.80, deepest hole -0.43 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0346 REM R1_gt = 0.0318 REM wR_ref = 0.0823 REM GOOF = 1.105 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 4247 REM Reflections_gt = 3989 REM Parameters = 317 REM Hole = -0.43 REM Peak = 0.80 REM Flack = n/a ; _cod_data_source_file d4dt01303d2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7716683--7716684.cif.' _cod_original_cell_volume 2361.6(5) _cod_database_code 7716684 _shelx_shelxl_version_number 2019/2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.8239(12) 0.1761(12) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3.a Aromatic/amide H refined with riding coordinates: C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.20606(4) 0.47781(2) 0.80676(2) 0.01938(9) Uani 1 1 d . . . . . C1 C -0.0346(5) 0.49795(15) 0.8661(2) 0.0270(7) Uani 1 1 d . . . . . C2 C 0.0570(5) 0.42643(15) 0.7134(2) 0.0265(7) Uani 1 1 d . . . . . C3 C 0.4484(5) 0.45161(15) 0.7563(2) 0.0254(7) Uani 1 1 d . . . . . C4 C 0.3567(5) 0.52868(14) 0.9024(2) 0.0223(7) Uani 1 1 d . . . . . C5 C 0.2381(5) 0.40441(14) 0.8828(2) 0.0239(7) Uani 1 1 d . . . . . C6 C 0.1484(4) 0.61930(14) 0.7590(2) 0.0228(7) Uani 1 1 d . . . . . H6 H 0.134398 0.620712 0.820630 0.027 Uiso 1 1 calc R U . . . C7 C 0.1389(5) 0.67346(14) 0.7127(2) 0.0226(7) Uani 1 1 d . . . . . H7 H 0.123486 0.711149 0.742663 0.027 Uiso 1 1 calc R U . . . C8 C 0.1518(4) 0.67322(14) 0.6218(2) 0.0210(6) Uani 1 1 d . . . . . C9 C 0.1765(5) 0.61665(15) 0.5825(2) 0.0233(7) Uani 1 1 d . . . . . H9 H 0.184146 0.614044 0.520493 0.028 Uiso 1 1 calc R U . . . C10 C 0.1902(5) 0.56387(15) 0.6338(2) 0.0227(6) Uani 1 1 d . . . . . H10 H 0.210022 0.525750 0.605696 0.027 Uiso 1 1 calc R U . . . C11 C 0.1417(4) 0.73122(15) 0.5702(2) 0.0222(6) Uani 1 1 d . . . . . C12 C 0.2204(5) 0.78543(15) 0.6049(2) 0.0281(7) Uani 1 1 d . . . . . H12 H 0.280248 0.786245 0.663086 0.034 Uiso 1 1 calc R U . . . C13 C 0.2105(5) 0.83805(16) 0.5538(2) 0.0310(8) Uani 1 1 d . . . . . H13 H 0.266602 0.874411 0.578296 0.037 Uiso 1 1 calc R U . . . C14 C 0.0488(5) 0.78863(16) 0.4402(2) 0.0298(7) Uani 1 1 d . . . . . H14 H -0.014445 0.789563 0.382720 0.036 Uiso 1 1 calc R U . . . C15 C 0.0542(5) 0.73335(15) 0.4854(2) 0.0268(7) Uani 1 1 d . . . . . H15 H -0.001183 0.697558 0.458717 0.032 Uiso 1 1 calc R U . . . C16 C 0.7141(5) 0.53544(15) 0.5731(2) 0.0339(8) Uani 1 1 d . . . . . H16 H 0.740216 0.493050 0.582144 0.041 Uiso 1 1 calc R U . . . C17 C 0.7075(5) 0.57220(15) 0.6468(2) 0.0266(7) Uani 1 1 d . . . . . H17 H 0.730863 0.555308 0.704256 0.032 Uiso 1 1 calc R U . . . C18 C 0.6661(4) 0.63444(14) 0.6358(2) 0.0219(6) Uani 1 1 d . . . . . C19 C 0.6363(5) 0.65568(15) 0.5496(2) 0.0276(7) Uani 1 1 d . . . . . H19 H 0.608232 0.697708 0.538328 0.033 Uiso 1 1 calc R U . . . C20 C 0.6479(6) 0.61524(16) 0.4804(2) 0.0333(8) Uani 1 1 d . . . . . H20 H 0.627284 0.630921 0.422044 0.040 Uiso 1 1 calc R U . . . C21 C 0.6514(4) 0.67569(14) 0.7125(2) 0.0220(7) Uani 1 1 d . . . . . C22 C 0.6032(5) 0.65423(16) 0.7936(2) 0.0284(7) Uani 1 1 d . . . . . H22 H 0.584999 0.611530 0.802271 0.034 Uiso 1 1 calc R U . . . C23 C 0.5816(5) 0.69493(18) 0.8619(2) 0.0340(8) Uani 1 1 d . . . . . H23 H 0.548459 0.678795 0.916536 0.041 Uiso 1 1 calc R U . . . C24 C 0.6559(6) 0.77577(17) 0.7777(3) 0.0367(9) Uani 1 1 d . . . . . H24 H 0.676859 0.818560 0.771576 0.044 Uiso 1 1 calc R U . . . C25 C 0.6806(5) 0.73878(15) 0.7057(2) 0.0305(8) Uani 1 1 d . . . . . H25 H 0.716907 0.756058 0.652323 0.037 Uiso 1 1 calc R U . . . N1 N 0.1765(4) 0.56429(12) 0.72194(17) 0.0205(5) Uani 1 1 d . . . . . N2 N 0.1266(4) 0.84073(13) 0.47184(19) 0.0308(7) Uani 1 1 d . . . . . N3 N 0.6861(5) 0.55544(14) 0.4900(2) 0.0370(7) Uani 1 1 d . . . . . N4 N 0.6045(5) 0.75565(15) 0.8556(2) 0.0373(7) Uani 1 1 d . . . . . O1 O -0.1660(4) 0.50693(14) 0.90135(19) 0.0461(7) Uani 1 1 d . . . . . O2 O -0.0248(4) 0.39543(13) 0.66267(18) 0.0433(7) Uani 1 1 d . . . . . O3 O 0.5855(4) 0.43279(12) 0.73305(19) 0.0411(6) Uani 1 1 d . . . . . O4 O 0.4407(4) 0.55662(10) 0.95509(15) 0.0308(5) Uani 1 1 d . . . . . O5 O 0.2609(4) 0.36106(11) 0.92601(16) 0.0350(6) 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 0.02265(14) 0.01699(14) 0.01831(14) -0.00002(10) 0.00056(11) 0.00030(11) C1 0.0300(18) 0.0243(16) 0.0269(17) 0.0006(13) 0.0035(15) 0.0010(14) C2 0.0265(17) 0.0250(17) 0.0280(17) -0.0011(14) 0.0026(14) 0.0052(14) C3 0.0281(18) 0.0225(16) 0.0257(16) -0.0003(13) 0.0029(14) -0.0037(14) C4 0.0268(17) 0.0173(15) 0.0230(15) 0.0070(13) 0.0029(13) 0.0056(13) C5 0.0262(16) 0.0231(16) 0.0228(15) -0.0038(13) 0.0037(14) -0.0011(14) C6 0.0271(17) 0.0237(16) 0.0173(14) -0.0008(12) -0.0001(13) 0.0023(13) C7 0.0270(17) 0.0200(15) 0.0205(15) -0.0010(12) -0.0005(13) 0.0021(13) C8 0.0177(15) 0.0231(16) 0.0218(15) 0.0017(12) -0.0007(12) -0.0005(12) C9 0.0261(16) 0.0265(16) 0.0176(14) 0.0000(12) 0.0036(13) -0.0010(14) C10 0.0256(16) 0.0222(15) 0.0204(15) -0.0026(12) 0.0022(13) -0.0001(13) C11 0.0199(16) 0.0242(16) 0.0224(15) 0.0020(13) 0.0024(13) 0.0007(13) C12 0.0343(19) 0.0266(17) 0.0224(16) 0.0019(13) -0.0033(14) -0.0028(14) C13 0.039(2) 0.0231(17) 0.0306(18) 0.0014(14) 0.0013(15) -0.0023(15) C14 0.0311(18) 0.0364(19) 0.0215(16) 0.0088(14) -0.0003(14) -0.0038(16) C15 0.0299(18) 0.0284(17) 0.0217(16) 0.0025(13) -0.0003(14) -0.0054(15) C16 0.042(2) 0.0198(17) 0.040(2) -0.0021(14) 0.0006(17) 0.0008(15) C17 0.0295(18) 0.0217(16) 0.0284(17) 0.0031(13) 0.0008(14) -0.0006(14) C18 0.0176(15) 0.0213(15) 0.0269(16) -0.0007(13) 0.0027(13) -0.0008(13) C19 0.0315(19) 0.0224(16) 0.0293(17) 0.0032(13) 0.0044(15) -0.0004(14) C20 0.042(2) 0.0339(19) 0.0244(17) 0.0032(14) 0.0066(16) -0.0033(17) C21 0.0178(15) 0.0213(16) 0.0267(16) 0.0007(13) 0.0003(12) -0.0002(12) C22 0.0278(17) 0.0294(17) 0.0279(17) 0.0008(14) 0.0014(15) -0.0057(15) C23 0.034(2) 0.042(2) 0.0254(17) -0.0009(15) 0.0023(15) -0.0036(16) C24 0.045(2) 0.0229(17) 0.041(2) -0.0030(15) -0.0036(17) 0.0038(16) C25 0.037(2) 0.0226(17) 0.0317(18) 0.0033(14) 0.0013(16) 0.0019(15) N1 0.0211(13) 0.0196(13) 0.0206(13) -0.0009(10) 0.0012(10) 0.0007(11) N2 0.0336(16) 0.0289(15) 0.0296(15) 0.0082(12) 0.0018(13) -0.0024(13) N3 0.047(2) 0.0306(16) 0.0335(16) -0.0061(13) 0.0064(14) -0.0027(14) N4 0.0417(19) 0.0368(17) 0.0325(16) -0.0083(13) -0.0012(15) 0.0028(15) O1 0.0372(16) 0.0535(18) 0.0495(17) -0.0018(14) 0.0144(14) 0.0055(14) O2 0.0397(15) 0.0443(16) 0.0445(16) -0.0201(13) -0.0050(13) -0.0045(13) O3 0.0319(15) 0.0397(15) 0.0531(17) -0.0026(13) 0.0118(13) 0.0042(12) O4 0.0381(14) 0.0223(11) 0.0298(13) -0.0031(10) -0.0091(11) 0.0011(11) O5 0.0496(17) 0.0218(12) 0.0333(13) 0.0074(11) 0.0008(12) 0.0002(11) 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' 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' Mo Mo -1.6832 0.6857 '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 _diffrn_refln_scale_group_code 2 0 0 43105.74 1309.02 1 3 0 0 2813.92 112.88 1 4 0 0 276.85 20.14 1 -5 0 2 14651.49 319.01 -2 5 0 0 14651.49 319.01 1 -6 0 2 1347.44 37.62 -2 6 0 0 1347.44 37.62 1 7 0 0 1324.13 35.45 1 8 0 0 1479.42 47.25 1 2 1 0 66302.7 2011.69 1 -3 1 1 550.29 18.69 -2 3 1 0 550.29 18.69 1 4 1 0 1689.13 43.26 1 -5 1 2 9.93 6.12 -2 5 1 0 9.93 6.12 1 -6 1 2 244.34 9.82 -2 6 1 0 244.34 9.82 1 7 1 0 86.41 7.92 1 -8 1 3 480.92 14.09 -2 8 1 0 480.92 14.09 1 2 2 0 11842.27 289.39 1 -3 2 1 8380.4 206.9 -2 3 2 0 8380.4 206.9 1 4 2 0 5434.6 146.2 1 -5 2 2 6796.44 111.65 -2 5 2 0 6796.44 111.65 1 -6 2 2 120.46 7.65 -2 6 2 0 120.46 7.65 1 7 2 0 1336.44 26.4 1 -8 2 3 1583.32 30.76 -2 8 2 0 1583.32 30.76 1 1 3 0 4438.13 64.48 1 2 3 0 3003.7 47.36 1 -3 3 1 5444.58 107 -2 3 3 0 5444.58 107 1 4 3 0 1305.85 33.33 1 -5 3 2 1070.5 19.08 -2 5 3 0 1070.5 19.08 1 -6 3 2 330.3 10.89 -2 6 3 0 330.3 10.89 1 7 3 0 -5.09 6.97 1 -8 3 3 449.72 15.01 -2 8 3 0 449.72 15.01 1 0 4 0 12791.84 246.1 -2 0 4 0 12791.84 246.1 1 1 4 0 644.05 10.2 1 2 4 0 2391.69 38.45 1 -3 4 1 2989.94 85.93 -2 3 4 0 2989.94 85.93 1 4 4 0 1165.84 28.77 1 -5 4 2 3504.25 51.25 -2 5 4 0 3504.25 51.25 1 7 4 0 1712.36 29.48 1 -8 4 3 1320.16 27.14 -2 8 4 0 1320.16 27.14 1 1 5 0 7424.16 101.79 1 2 5 0 9800.47 141.44 1 -3 5 1 5513.71 86.05 -2 3 5 0 5513.71 86.05 1 4 5 0 678.11 12.56 1 -5 5 2 -1.59 5 -2 5 5 0 -1.59 5 1 -6 5 2 141.88 7.92 -2 6 5 0 141.88 7.92 1 7 5 0 279.73 11.59 1 -8 5 3 250.53 14.31 -2 8 5 0 250.53 14.31 1 0 6 0 3685.87 72.46 -2 0 6 0 3685.87 72.46 1 1 6 0 1566.87 24.33 1 2 6 0 7735.5 119.22 1 -3 6 1 5883.46 86.41 -2 3 6 0 5883.46 86.41 1 4 6 0 30.29 4.57 1 -5 6 2 1984.36 29.63 -2 5 6 0 1984.36 29.63 1 -6 6 2 550.76 14.11 -2 6 6 0 550.76 14.11 1 7 6 0 1066.28 21.44 1 -8 6 3 30.36 9.87 -2 8 6 0 30.36 9.87 1 1 7 0 4876.78 71.44 1 2 7 0 3502.86 72.79 1 -3 7 1 2393.92 43.43 -2 3 7 0 2393.92 43.43 1 4 7 0 2317.01 35.02 1 -5 7 2 669.58 13.66 -2 5 7 0 669.58 13.66 1 -6 7 2 2344.56 36.77 -2 6 7 0 2344.56 36.77 1 7 7 0 607.44 16.16 1 -8 7 3 352.43 13.4 -2 8 7 0 352.43 13.4 1 0 8 0 1373.39 29.26 -2 0 8 0 1373.39 29.26 1 1 8 0 4277.78 67.05 1 2 8 0 3497.44 55.72 1 4 8 0 257.53 8.34 1 -5 8 2 718.71 14.36 -2 5 8 0 718.71 14.36 1 -6 8 2 442.84 12.79 -2 6 8 0 442.84 12.79 1 7 8 0 824.77 18.68 1 -8 8 3 35.27 8.42 -2 8 8 0 35.27 8.42 1 1 9 0 22124.64 337.45 1 2 9 0 260.75 8.29 1 -3 9 1 4131.53 62.17 -2 3 9 0 4131.53 62.17 1 4 9 0 5633.73 84.04 1 -5 9 2 99.42 6.44 -2 5 9 0 99.42 6.44 1 -6 9 2 3119.3 45.13 -2 6 9 0 3119.3 45.13 1 7 9 0 381.9 13.06 1 -8 9 3 640.23 17.66 -2 8 9 0 640.23 17.66 1 0 10 0 3868.93 77.15 -2 0 10 0 3868.93 77.15 1 1 10 0 7850.65 121.5 1 2 10 0 249.77 8.63 1 -3 10 1 2069.07 37.92 -2 3 10 0 2069.07 37.92 1 4 10 0 1234.03 22.67 1 -5 10 2 540.68 12.7 -2 5 10 0 540.68 12.7 1 -6 10 2 83.47 7.22 -2 6 10 0 83.47 7.22 1 7 10 0 215.49 10.74 1 1 11 0 8233.69 120.04 1 2 11 0 6464.62 95.1 1 -3 11 1 3028.33 49.91 -2 3 11 0 3028.33 49.91 1 4 11 0 13043.07 190.31 1 -5 11 2 102.21 9.54 -2 5 11 0 102.21 9.54 1 -6 11 2 2350.27 35.62 -2 6 11 0 2350.27 35.62 1 7 11 0 213.53 10.68 1 0 12 0 59.02 6.82 -2 0 12 0 59.02 6.82 1 1 12 0 681.03 13.82 1 2 12 0 151.44 8.04 1 -3 12 1 1069.24 23.05 -2 3 12 0 1069.24 23.05 1 4 12 0 536.31 14.45 1 -5 12 2 -0.79 6.69 -2 5 12 0 -0.79 6.69 1 -6 12 2 35.28 6.82 -2 6 12 0 35.28 6.82 1 7 12 0 48.35 8.95 1 1 13 0 7690.03 119.81 1 2 13 0 1363.13 22.27 1 -3 13 1 1941.65 34.25 -2 3 13 0 1941.65 34.25 1 4 13 0 8392.97 132.01 1 -5 13 2 587.74 19.62 -2 5 13 0 587.74 19.62 1 -6 13 2 4642.65 68.53 -2 6 13 0 4642.65 68.53 1 7 13 0 173.7 11.87 1 0 14 0 184.88 9.57 -2 0 14 0 184.88 9.57 1 1 14 0 15.46 5.02 1 2 14 0 477.34 16.17 1 -3 14 1 1320.75 25.51 -2 3 14 0 1320.75 25.51 1 4 14 0 31.73 7.69 1 -5 14 2 276.7 13.34 -2 5 14 0 276.7 13.34 1 -6 14 2 416.38 14.52 -2 6 14 0 416.38 14.52 1 7 14 0 79.05 10.46 1 1 15 0 5438.27 81.34 1 2 15 0 3710.24 54.07 1 3 15 0 1673.54 30.93 1 4 15 0 4125.33 68.22 1 -5 15 2 44.41 9.41 -2 5 15 0 44.41 9.41 1 -6 15 2 1961.67 35.1 -2 6 15 0 1961.67 35.1 1 7 15 0 217.91 14.93 1 0 16 0 465.44 15.93 -2 0 16 0 465.44 15.93 1 1 16 0 555.5 13.69 1 2 16 0 2154.53 47.47 1 -3 16 1 1589.06 30.14 -2 3 16 0 1589.06 30.14 1 4 16 0 518.02 16.48 1 -5 16 2 698.6 21.02 -2 5 16 0 698.6 21.02 1 -6 16 2 284.14 20.84 -2 6 16 0 284.14 20.84 1 1 17 0 4679.06 71.18 1 2 17 0 2517.92 38.66 1 -3 17 1 951.69 19.9 -2 3 17 0 951.69 19.9 1 4 17 0 620.73 19.84 1 -5 17 2 146.77 12.09 -2 5 17 0 146.77 12.09 1 -6 17 2 853.56 24.9 -2 6 17 0 853.56 24.9 1 0 18 0 28.59 8.01 -2 0 18 0 28.59 8.01 1 1 18 0 50.19 7.03 1 2 18 0 2360.04 36.84 1 -3 18 1 96.12 8.32 -2 3 18 0 96.12 8.32 1 4 18 0 985.12 23.26 1 -5 18 2 738.07 20.91 -2 5 18 0 738.07 20.91 1 -6 18 2 331.21 17.3 -2 6 18 0 331.21 17.3 1 1 19 0 195.33 9.6 1 2 19 0 67.37 10.57 1 -3 19 1 633.47 16.71 -2 3 19 0 633.47 16.71 1 4 19 0 205.58 12.11 1 -5 19 2 -7.13 9.19 -2 5 19 0 -7.13 9.19 1 0 20 0 5249.26 107 -2 0 20 0 5249.26 107 1 1 20 0 826.09 18.84 1 2 20 0 4132.54 61.04 1 3 20 0 1695.84 30.88 1 4 20 0 6.59 9.04 1 -5 20 2 924.45 24.09 -2 5 20 0 924.45 24.09 1 1 21 0 3.44 6.82 1 2 21 0 50.99 9.42 1 -3 21 1 55.42 8.61 -2 3 21 0 55.42 8.61 1 4 21 0 139.81 13.78 1 -5 21 2 55.56 11.47 -2 5 21 0 55.56 11.47 1 0 22 0 5835.05 134.36 -2 0 22 0 5835.05 134.36 1 1 22 0 271 10.81 1 2 22 0 2038.04 34.06 1 -3 22 1 1826.91 35.56 -2 3 22 0 1826.91 35.56 1 4 22 0 78.42 11.74 1 1 23 0 225.35 11.43 1 2 23 0 25.88 8.91 1 -3 23 1 235 12.91 -2 3 23 0 235 12.91 1 4 23 0 35.4 11.22 1 0 24 0 3640.97 89.09 -2 0 24 0 3640.97 89.09 1 1 24 0 25.72 8.56 1 2 24 0 1603.14 31.07 1 -3 24 1 749.91 23.71 -2 3 24 0 749.91 23.71 1 1 25 0 127.01 14.61 1 2 25 0 68.2 9.79 1 0 26 0 1766.92 51.77 -2 0 26 0 1766.92 51.77 1 1 26 0 34.11 10.57 1 -8 1 2 1314.55 23.37 -2 -8 1 1 1314.55 23.37 1 -7 1 1 1597.29 28.09 1 -6 1 1 6201.18 102.38 -2 -6 1 1 6201.18 102.38 1 -5 1 1 1459.15 27.4 -2 -5 1 1 1459.15 27.4 1 -4 1 1 17265.21 335.2 1 3 1 0 122.56 6.37 -2 -3 1 1 122.56 6.37 1 -2 1 1 20384.36 358.45 1 2 1 1 18773.78 367.29 1 -3 1 2 21428.47 675.12 -2 3 1 1 21428.47 675.12 1 4 1 1 6207.6 184.26 1 -5 1 3 2050.11 38.93 -2 5 1 1 2050.11 38.93 1 -6 1 3 1301.71 24.1 -2 6 1 1 1301.71 24.1 1 7 1 1 46.03 7.11 1 -8 1 4 1642.13 27.1 -2 8 1 1 1642.13 27.1 1 -8 2 2 101.73 25.61 -2 -8 2 1 101.73 25.61 1 -7 2 1 514.37 19.11 1 -6 2 1 503.04 13.45 -2 -6 2 1 503.04 13.45 1 -5 2 1 1983.44 31.02 -2 -5 2 1 1983.44 31.02 1 -4 2 1 678.81 24.37 1 3 2 0 2449.84 65.59 -2 -3 2 1 2449.84 65.59 1 -2 2 1 11599.58 177.41 1 -1 2 1 96.68 3.57 1 1 2 1 1737.29 22.38 1 2 2 1 2966.17 52.14 1 -3 2 2 6073.05 190.62 -2 3 2 1 6073.05 190.62 1 4 2 1 11702.97 359.24 1 -5 2 3 56.24 5.93 -2 5 2 1 56.24 5.93 1 -6 2 3 1407.83 24.37 -2 6 2 1 1407.83 24.37 1 7 2 1 420.58 15.66 1 -8 2 4 380.82 18.87 -2 8 2 1 380.82 18.87 1 -8 3 2 1500.11 28.01 -2 -8 3 1 1500.11 28.01 1 -7 3 1 1334.21 28.17 1 -6 3 1 2009.85 36.16 -2 -6 3 1 2009.85 36.16 1 -5 3 1 291.83 9.57 -2 -5 3 1 291.83 9.57 1 -4 3 1 1266.53 31.47 1 3 3 0 2724.17 59.23 -2 -3 3 1 2724.17 59.23 1 -2 3 1 2723.43 43.18 1 -1 3 1 10282.43 133.55 1 1 3 1 11823.09 153.57 1 2 3 1 730.85 16.64 1 3 3 1 3376.43 78.16 1 4 3 1 8815.29 228.29 1 -5 3 3 3138.22 46.27 -2 5 3 1 3138.22 46.27 1 6 3 1 10615.34 147.91 1 7 3 1 0.76 6.8 1 8 3 1 2845.06 43.27 1 -8 4 2 808.88 19.55 -2 -8 4 1 808.88 19.55 1 -7 4 1 233.66 11.65 1 -6 4 1 975.96 19 -2 -6 4 1 975.96 19 1 -5 4 1 1603.93 25.97 -2 -5 4 1 1603.93 25.97 1 -4 4 1 1239.27 36.33 1 3 4 0 2973.38 44.99 -2 -3 4 1 2973.38 44.99 1 -2 4 1 10888.29 166.51 1 -1 4 1 431.96 7.25 1 0 4 1 25193.3 408.85 -2 0 4 1 25193.3 408.85 1 1 4 1 242.22 5.52 1 2 4 1 1135.61 18.63 1 -3 4 2 1481.41 43.32 -2 3 4 1 1481.41 43.32 1 4 4 1 365.14 12.68 1 -5 4 3 1959.3 30.53 -2 5 4 1 1959.3 30.53 1 -6 4 3 2517.66 38.96 -2 6 4 1 2517.66 38.96 1 7 4 1 368.37 12.62 1 -8 4 4 170.41 13.37 -2 8 4 1 170.41 13.37 1 -8 5 2 37.26 8.65 -2 -8 5 1 37.26 8.65 1 -7 5 1 771.7 18 1 -6 5 1 378.53 11.68 -2 -6 5 1 378.53 11.68 1 -5 5 1 1218.24 21.05 -2 -5 5 1 1218.24 21.05 1 -4 5 1 1660.23 28.09 1 3 5 0 1620.94 31.21 -2 -3 5 1 1620.94 31.21 1 -2 5 1 924.01 17.03 1 -1 5 1 160.21 4.85 1 0 5 1 19049.38 258.89 -2 0 5 1 19049.38 258.89 1 1 5 1 7306.4 95.38 1 2 5 1 -0.49 3.87 1 -3 5 2 1981.67 38.89 -2 3 5 1 1981.67 38.89 1 4 5 1 689.66 12.65 1 -5 5 3 2009.15 32.83 -2 5 5 1 2009.15 32.83 1 -6 5 3 2495.5 38.64 -2 6 5 1 2495.5 38.64 1 7 5 1 114.91 8.76 1 -8 5 4 1442.41 27.15 -2 8 5 1 1442.41 27.15 1 -8 6 2 1032.89 24.35 -2 -8 6 1 1032.89 24.35 1 -7 6 1 1072.2 21.61 1 -6 6 1 323.93 10.99 -2 -6 6 1 323.93 10.99 1 -5 6 1 636.73 13.16 -2 -5 6 1 636.73 13.16 1 -4 6 1 507.91 10.62 1 3 6 0 3423.1 51.64 -2 -3 6 1 3423.1 51.64 1 -2 6 1 143.26 5.7 1 -1 6 1 668.66 13.08 1 0 6 1 7516.33 103.05 -2 0 6 1 7516.33 103.05 1 1 6 1 -0.32 3.39 1 2 6 1 8681.19 125.94 1 -3 6 2 4977.81 77.97 -2 3 6 1 4977.81 77.97 1 4 6 1 1365.14 26.11 1 -5 6 3 5613.5 79.66 -2 5 6 1 5613.5 79.66 1 -6 6 3 322.48 10.86 -2 6 6 1 322.48 10.86 1 7 6 1 1479.85 26.55 1 -8 6 4 76.44 9.1 -2 8 6 1 76.44 9.1 1 -8 7 2 82.39 9.85 -2 -8 7 1 82.39 9.85 1 -7 7 1 75.43 8.31 1 -6 7 1 28.26 6.41 -2 -6 7 1 28.26 6.41 1 -5 7 1 164.59 7.35 -2 -5 7 1 164.59 7.35 1 -4 7 1 2062.94 28.68 1 3 7 0 1444.42 24.01 -2 -3 7 1 1444.42 24.01 1 -2 7 1 3598.79 54.35 1 -1 7 1 446.28 10.7 1 0 7 1 8427.62 115.58 -2 0 7 1 8427.62 115.58 1 1 7 1 9043.91 124 1 2 7 1 1877.55 33.77 1 3 7 1 5663.72 134.16 1 4 7 1 1040.56 17.2 1 -5 7 3 478.85 29.1 -2 5 7 1 478.85 29.1 1 -6 7 3 391.94 12 -2 6 7 1 391.94 12 1 7 7 1 75.42 8.82 1 -8 7 4 375.06 13.92 -2 8 7 1 375.06 13.92 1 -8 8 2 1254.07 25.02 -2 -8 8 1 1254.07 25.02 1 -7 8 1 608.46 17.7 1 -6 8 1 447.47 12.81 -2 -6 8 1 447.47 12.81 1 -5 8 1 3732.84 51.98 -2 -5 8 1 3732.84 51.98 1 -4 8 1 472.7 11.35 1 -3 8 1 14439.93 208.99 1 -2 8 1 2783.54 44.82 1 -1 8 1 707.1 14.12 1 0 8 1 860.09 14.1 -2 0 8 1 860.09 14.1 1 1 8 1 1188.74 18.48 1 2 8 1 8229.33 127.25 1 -3 8 2 3184.08 51.94 -2 3 8 1 3184.08 51.94 1 4 8 1 5147.57 72.98 1 -5 8 3 1082.78 18.73 -2 5 8 1 1082.78 18.73 1 -6 8 3 683.69 15.73 -2 6 8 1 683.69 15.73 1 7 8 1 1125.39 22.24 1 -8 8 4 520.86 26.77 -2 8 8 1 520.86 26.77 1 -8 9 2 80.57 9.21 -2 -8 9 1 80.57 9.21 1 -7 9 1 58.53 7.97 1 -6 9 1 297.69 10.26 -2 -6 9 1 297.69 10.26 1 -5 9 1 185.67 7.92 -2 -5 9 1 185.67 7.92 1 -4 9 1 785.2 15.36 1 3 9 0 1514.6 34.38 -2 -3 9 1 1514.6 34.38 1 -2 9 1 -1.13 4.23 1 -1 9 1 213.35 7.44 1 0 9 1 175.73 5.68 -2 0 9 1 175.73 5.68 1 1 9 1 2088.44 30.58 1 2 9 1 7547.69 110.25 1 -3 9 2 142.93 7.01 -2 3 9 1 142.93 7.01 1 4 9 1 54.65 5.67 1 -5 9 3 40.28 6.19 -2 5 9 1 40.28 6.19 1 -6 9 3 590.38 14.06 -2 6 9 1 590.38 14.06 1 7 9 1 486.23 14.78 1 -8 9 4 300.09 20.34 -2 8 9 1 300.09 20.34 1 -7 10 1 1165.31 23.11 1 -6 10 1 632.07 14.85 -2 -6 10 1 632.07 14.85 1 -5 10 1 6559.48 97.98 -2 -5 10 1 6559.48 97.98 1 -4 10 1 18.4 5.3 1 3 10 0 6808.71 113.48 -2 -3 10 1 6808.71 113.48 1 -2 10 1 2215.57 33.74 1 -1 10 1 3263.35 52.36 1 0 10 1 17650.4 254.12 -2 0 10 1 17650.4 254.12 1 1 10 1 267.45 8.28 1 2 10 1 20611.71 280.97 1 -3 10 2 1705.1 30.09 -2 3 10 1 1705.1 30.09 1 4 10 1 3438.55 53.15 1 -5 10 3 2827.84 40.71 -2 5 10 1 2827.84 40.71 1 7 10 1 2024.2 33.99 1 -7 11 1 56.6 8.14 1 -6 11 1 193.46 8.99 -2 -6 11 1 193.46 8.99 1 -5 11 1 15.47 6.01 -2 -5 11 1 15.47 6.01 1 -4 11 1 364.65 11.49 1 3 11 0 1545.19 26.2 -2 -3 11 1 1545.19 26.2 1 -2 11 1 594.37 14.68 1 -1 11 1 443.83 12.64 1 0 11 1 1028.53 16.89 -2 0 11 1 1028.53 16.89 1 1 11 1 16.79 4.49 1 2 11 1 -2.73 5 1 -3 11 2 324.34 10.8 -2 3 11 1 324.34 10.8 1 4 11 1 19.38 6.77 1 -5 11 3 30.21 7 -2 5 11 1 30.21 7 1 -6 11 3 50.69 6.79 -2 6 11 1 50.69 6.79 1 7 11 1 131.32 9.68 1 -7 12 1 860.12 20.08 1 -6 12 1 864.15 17.81 -2 -6 12 1 864.15 17.81 1 -5 12 1 4366.37 75.58 -2 -5 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4 2713.19 47.41 -2 3 17 3 2713.19 47.41 1 4 17 3 230.66 12.43 1 -5 17 5 1513.86 33.53 -2 5 17 3 1513.86 33.53 1 -6 17 5 218.86 14.63 -2 6 17 3 218.86 14.63 1 6 18 1 276.14 16.13 -2 -6 18 3 276.14 16.13 1 5 18 1 709.71 23.14 -2 -5 18 3 709.71 23.14 1 -4 18 3 1299.63 27.56 1 3 18 2 3134.26 50.27 -2 -3 18 3 3134.26 50.27 1 -2 18 3 68.48 9.18 1 -1 18 3 584.11 14.01 1 0 18 3 647.21 15.7 -2 0 18 3 647.21 15.7 1 1 18 3 55.13 7.3 1 2 18 3 2497.25 41.16 1 -3 18 4 423.73 15.04 -2 3 18 3 423.73 15.04 1 4 18 3 3466.12 65.69 1 -5 18 5 643.19 23.95 -2 5 18 3 643.19 23.95 1 5 19 1 743.46 24.08 -2 -5 19 3 743.46 24.08 1 -4 19 3 1138.9 25.56 1 3 19 2 2202.62 37.64 -2 -3 19 3 2202.62 37.64 1 -2 19 3 1564.1 28.47 1 -1 19 3 337.71 10.95 1 0 19 3 1583.66 28.44 -2 0 19 3 1583.66 28.44 1 1 19 3 1731.72 33.86 1 2 19 3 55.23 9.93 1 3 19 3 3385.57 63.84 1 4 19 3 106.26 12.56 1 -5 19 5 2937.88 73.82 -2 5 19 3 2937.88 73.82 1 -4 20 3 19.56 9.06 1 3 20 2 15.98 7.8 -2 -3 20 3 15.98 7.8 1 -2 20 3 22 7.46 1 -1 20 3 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363.26 19.62 1 6 6 11 1408.65 38.06 -2 -6 6 13 1408.65 38.06 1 5 6 11 8.36 11.97 -2 -5 6 13 8.36 11.97 1 -4 6 13 544.59 25.7 1 3 6 12 408.68 16.91 -2 -3 6 13 408.68 16.91 1 -2 6 13 508.53 14.6 1 -1 6 13 1484.81 26.77 1 0 6 13 571.91 18.52 -2 0 6 13 571.91 18.52 1 1 6 13 2900.07 52.87 1 2 6 13 393.76 15.48 1 -3 6 14 3450.99 63.24 -2 3 6 13 3450.99 63.24 1 4 6 13 111.99 14.01 1 -5 6 15 19.51 13.1 -2 5 6 13 19.51 13.1 1 6 7 11 655.24 26.12 -2 -6 7 13 655.24 26.12 1 5 7 11 561.41 23.61 -2 -5 7 13 561.41 23.61 1 -4 7 13 288.87 15.52 1 3 7 12 554.78 17.38 -2 -3 7 13 554.78 17.38 1 -2 7 13 81.09 8.1 1 -1 7 13 1168.12 21.73 1 0 7 13 30.52 7.44 -2 0 7 13 30.52 7.44 1 1 7 13 79.42 12.05 1 2 7 13 743.56 23.68 1 -3 7 14 1968.06 44.2 -2 3 7 13 1968.06 44.2 1 4 7 13 21.47 12.32 1 5 7 13 484.06 21.83 1 5 8 11 58.19 13.43 -2 -5 8 13 58.19 13.43 1 -4 8 13 1057.5 27.9 1 3 8 12 1268 27.61 -2 -3 8 13 1268 27.61 1 -2 8 13 824.27 21.78 1 -1 8 13 4119.84 60.56 1 0 8 13 206.96 10.38 -2 0 8 13 206.96 10.38 1 1 8 13 1128.07 50.2 1 2 8 13 1472.84 35.32 1 -3 8 14 696.74 24.26 -2 3 8 13 696.74 24.26 1 4 8 13 2290.34 50.68 1 5 9 11 161.38 15.93 -2 -5 9 13 161.38 15.93 1 -4 9 13 2.41 10.51 1 3 9 12 821.91 21.45 -2 -3 9 13 821.91 21.45 1 -2 9 13 57.67 7.48 1 -1 9 13 39.85 8.22 1 0 9 13 453.81 13.76 -2 0 9 13 453.81 13.76 1 1 9 13 419.86 22.03 1 2 9 13 781.59 24.84 1 -3 9 14 346.52 17.74 -2 3 9 13 346.52 17.74 1 4 9 13 259.76 16.99 1 5 10 11 473.93 37.96 -2 -5 10 13 473.93 37.96 1 -4 10 13 3368.42 63.52 1 3 10 12 1567.63 31.8 -2 -3 10 13 1567.63 31.8 1 -2 10 13 20.74 9.22 1 -1 10 13 1576.6 29.29 1 0 10 13 286.26 11.05 -2 0 10 13 286.26 11.05 1 1 10 13 3227.31 54.74 1 2 10 13 1291.54 32.8 1 -3 10 14 98.9 13.12 -2 3 10 13 98.9 13.12 1 4 10 13 695.48 25.69 1 5 11 11 211.38 17.42 -2 -5 11 13 211.38 17.42 1 -4 11 13 324.61 17.03 1 -2 11 13 -1.23 9.01 1 -1 11 13 -0.38 7 1 0 11 13 -2.22 7.04 -2 0 11 13 -2.22 7.04 1 1 11 13 75.58 9.95 1 2 11 13 43.37 13.58 1 -3 11 14 242.62 20.09 -2 3 11 13 242.62 20.09 1 4 11 13 102.23 14.59 1 5 12 11 320.19 19.28 -2 -5 12 13 320.19 19.28 1 -4 12 13 2570.25 51.55 1 3 12 12 1499.04 29.1 -2 -3 12 13 1499.04 29.1 1 -2 12 13 484.09 17.53 1 -1 12 13 3911.51 61.12 1 0 12 13 657.38 17.36 -2 0 12 13 657.38 17.36 1 1 12 13 4379.1 77.91 1 2 12 13 1869.19 42.76 1 3 12 13 648.48 24.42 1 4 12 13 2260.27 56.74 1 -4 13 13 47.43 12.47 1 3 13 12 557.39 17.42 -2 -3 13 13 557.39 17.42 1 -2 13 13 138.73 22.6 1 -1 13 13 181.04 10.76 1 0 13 13 -3.52 7.74 -2 0 13 13 -3.52 7.74 1 1 13 13 62.98 9.88 1 2 13 13 270.99 16.18 1 -3 13 14 653.54 29.24 -2 3 13 13 653.54 29.24 1 -4 14 13 1779.25 40.09 1 -3 14 13 886.08 23.56 1 -2 14 13 141.41 12.08 1 -1 14 13 1635.48 35.4 1 0 14 13 364.05 15.82 -2 0 14 13 364.05 15.82 1 1 14 13 2918.78 57.15 1 2 14 13 400.63 21.01 1 -3 14 14 673.16 28.34 -2 3 14 13 673.16 28.34 1 -4 15 13 68.37 13.17 1 3 15 12 455.18 18.26 -2 -3 15 13 455.18 18.26 1 -2 15 13 681.71 23.84 1 -1 15 13 450.76 17.69 1 0 15 13 1058.49 27.53 -2 0 15 13 1058.49 27.53 1 1 15 13 50.32 10.91 1 2 15 13 347.37 17.11 1 -3 15 14 346.37 21.45 -2 3 15 13 346.37 21.45 1 3 16 12 253.75 15.21 -2 -3 16 13 253.75 15.21 1 -2 16 13 653.29 21.95 1 -1 16 13 1487.21 33.37 1 0 16 13 424.34 22.02 -2 0 16 13 424.34 22.02 1 1 16 13 709.25 27.96 1 2 16 13 326.32 18.81 1 -2 17 13 477.74 18.99 1 -1 17 13 241.98 16.02 1 0 17 13 706.25 23.36 -2 0 17 13 706.25 23.36 1 1 17 13 60.31 11.63 1 -1 18 13 435.44 20.44 1 0 18 13 20.36 12.07 -2 0 18 13 20.36 12.07 1 6 0 12 2307.53 76.25 -2 -6 0 14 2307.53 76.25 1 5 0 12 465.02 31.1 -2 -5 0 14 465.02 31.1 1 -4 0 14 2186.8 65.84 1 -3 0 14 224 17.57 1 -2 0 14 304.03 15.43 1 -1 0 14 3320.5 78.73 1 0 0 14 531.24 23.03 -2 0 0 14 531.24 23.03 1 1 0 14 3927.93 105.79 1 2 0 14 97.47 19.55 1 3 0 14 5399.16 147.64 1 4 0 14 467 29.87 1 6 1 12 121.5 16.63 -2 -6 1 14 121.5 16.63 1 5 1 12 32.01 13.25 -2 -5 1 14 32.01 13.25 1 -4 1 14 281.21 13.76 1 -2 1 14 160.22 9.06 1 -1 1 14 169.91 10 1 0 1 14 1276.26 27.92 -2 0 1 14 1276.26 27.92 1 1 1 14 472.49 16.54 1 2 1 14 1628.09 34.07 1 -3 1 15 437.62 17.9 -2 3 1 14 437.62 17.9 1 4 1 14 -8.83 10.46 1 -6 2 14 1523.71 41.39 1 5 2 12 88.47 13.22 -2 -5 2 14 88.47 13.22 1 -4 2 14 1514.85 38.33 1 3 2 13 679.54 15.88 -2 -3 2 14 679.54 15.88 1 -2 2 14 2027.95 34.45 1 -1 2 14 4416.96 77.24 1 0 2 14 1225.27 27.16 -2 0 2 14 1225.27 27.16 1 1 2 14 1933.16 40.15 1 2 2 14 1433.32 31.4 1 -3 2 15 1842.94 42.35 -2 3 2 14 1842.94 42.35 1 4 2 14 3546.85 71.87 1 5 3 12 448.49 21.24 -2 -5 3 14 448.49 21.24 1 -4 3 14 336.29 16.11 1 3 3 13 521.77 19.78 -2 -3 3 14 521.77 19.78 1 -2 3 14 752.22 40.76 1 -1 3 14 274.81 12.46 1 0 3 14 1234.68 27.19 -2 0 3 14 1234.68 27.19 1 1 3 14 -5.41 7.74 1 2 3 14 452.12 17.09 1 -3 3 15 807.98 26.19 -2 3 3 14 807.98 26.19 1 4 3 14 881.61 28.61 1 5 4 12 72.84 13.37 -2 -5 4 14 72.84 13.37 1 -4 4 14 2736.83 53.15 1 3 4 13 842.45 24.06 -2 -3 4 14 842.45 24.06 1 -2 4 14 2752.97 47.46 1 -1 4 14 2473.55 46.32 1 0 4 14 112.25 10.09 -2 0 4 14 112.25 10.09 1 1 4 14 1957.19 36.02 1 2 4 14 202.42 12.28 1 -3 4 15 1498.33 37.03 -2 3 4 14 1498.33 37.03 1 4 4 14 805.86 27.28 1 5 5 12 815.93 43.94 -2 -5 5 14 815.93 43.94 1 -4 5 14 1.55 10.26 1 3 5 13 594.46 18.48 -2 -3 5 14 594.46 18.48 1 -2 5 14 63.47 7.86 1 -1 5 14 419.69 14.21 1 0 5 14 1209.21 25.51 -2 0 5 14 1209.21 25.51 1 1 5 14 23.54 8.04 1 2 5 14 2288.35 44.78 1 -3 5 15 170.53 21.1 -2 3 5 14 170.53 21.1 1 4 5 14 892.92 28.92 1 5 6 12 1.65 12.67 -2 -5 6 14 1.65 12.67 1 -4 6 14 370.82 17.11 1 3 6 13 832.72 21.64 -2 -3 6 14 832.72 21.64 1 -2 6 14 857.36 19.28 1 -1 6 14 98.86 8.56 1 0 6 14 535.34 16.81 -2 0 6 14 535.34 16.81 1 1 6 14 1065.35 33.67 1 2 6 14 49 9.96 1 -3 6 15 662.93 24.84 -2 3 6 14 662.93 24.84 1 4 6 14 529.04 22.65 1 5 7 12 1487.65 38.72 -2 -5 7 14 1487.65 38.72 1 -4 7 14 2.52 10.74 1 3 7 13 2472.72 44.67 -2 -3 7 14 2472.72 44.67 1 -2 7 14 1406.09 26.6 1 -1 7 14 415.48 13.45 1 0 7 14 1834.53 32.46 -2 0 7 14 1834.53 32.46 1 1 7 14 70.88 8.95 1 2 7 14 3243.38 60.15 1 -3 7 15 1220.27 33 -2 3 7 14 1220.27 33 1 4 7 14 400.39 20.23 1 5 8 12 169.03 16.22 -2 -5 8 14 169.03 16.22 1 -4 8 14 706.14 23.71 1 3 8 13 247.87 12.88 -2 -3 8 14 247.87 12.88 1 -2 8 14 444.4 25.76 1 -1 8 14 473.45 13.97 1 0 8 14 123.04 9.22 -2 0 8 14 123.04 9.22 1 1 8 14 1740.06 31.17 1 2 8 14 28.64 11.36 1 3 8 14 641.31 24.27 1 4 8 14 634.55 25.06 1 5 9 12 1590.37 40.82 -2 -5 9 14 1590.37 40.82 1 -4 9 14 11.13 12.01 1 3 9 13 650.8 19.71 -2 -3 9 14 650.8 19.71 1 -2 9 14 695.31 20.89 1 -1 9 14 253.68 11.5 1 0 9 14 4140.57 61.15 -2 0 9 14 4140.57 61.15 1 1 9 14 161.45 10.7 1 2 9 14 2546.85 54.04 1 -3 9 15 418.57 19.81 -2 3 9 14 418.57 19.81 1 4 9 14 488.13 22.16 1 5 10 12 24.24 13.22 -2 -5 10 14 24.24 13.22 1 -4 10 14 306.99 18.88 1 3 10 13 87.96 10.65 -2 -3 10 14 87.96 10.65 1 -2 10 14 1517.18 32.94 1 -1 10 14 212.14 10.21 1 0 10 14 388.64 13.12 -2 0 10 14 388.64 13.12 1 1 10 14 368.27 17.31 1 2 10 14 119.6 13.52 1 -3 10 15 56.9 13.03 -2 3 10 14 56.9 13.03 1 -4 11 14 311.73 17.11 1 3 11 13 887.79 29.82 -2 -3 11 14 887.79 29.82 1 -2 11 14 1325.5 30.19 1 -1 11 14 461.11 15.6 1 0 11 14 2113.06 38.85 -2 0 11 14 2113.06 38.85 1 1 11 14 14.57 9.34 1 2 11 14 1078.51 30.5 1 -3 11 15 596.12 23.82 -2 3 11 14 596.12 23.82 1 -4 12 14 -5.56 11.8 1 -2 12 14 26.05 9.64 1 -1 12 14 176.05 17.88 1 0 12 14 204.73 11.61 -2 0 12 14 204.73 11.61 1 1 12 14 151.57 12.05 1 2 12 14 273.29 16.77 1 -3 12 15 11.95 12.8 -2 3 12 14 11.95 12.8 1 -4 13 14 166.92 14.89 1 3 13 13 2400.77 48.32 -2 -3 13 14 2400.77 48.32 1 -2 13 14 634.21 24.66 1 -1 13 14 1365.08 31.4 1 0 13 14 4801.8 91.81 -2 0 13 14 4801.8 91.81 1 1 13 14 -1.81 9.44 1 2 13 14 1554.12 38.42 1 3 14 13 387.98 17.97 -2 -3 14 14 387.98 17.97 1 -2 14 14 25.22 11.16 1 -1 14 14 35.01 10.54 1 0 14 14 248.45 13.87 -2 0 14 14 248.45 13.87 1 1 14 14 416.73 18.56 1 2 14 14 43.59 17.25 1 3 15 13 1182.42 30.8 -2 -3 15 14 1182.42 30.8 1 -2 15 14 743.08 23.47 1 -1 15 14 148.73 12.67 1 0 15 14 1636.87 37.06 -2 0 15 14 1636.87 37.06 1 1 15 14 -0.05 10.34 1 2 15 14 716.39 29.71 1 -2 16 14 881.87 25.6 1 -1 16 14 261.23 16.56 1 0 16 14 649.47 24.82 -2 0 16 14 649.47 24.82 1 1 16 14 465.16 21.04 1 5 1 13 3781.4 77.59 -2 -5 1 15 3781.4 77.59 1 -4 1 15 0.35 11.24 1 3 1 14 1476.31 30.4 -2 -3 1 15 1476.31 30.4 1 -2 1 15 190.13 11.68 1 -1 1 15 1759.18 33.44 1 0 1 15 1207.73 25.76 -2 0 1 15 1207.73 25.76 1 1 1 15 151.84 12.41 1 2 1 15 849.96 26.64 1 -3 1 16 53.18 12.85 -2 3 1 15 53.18 12.85 1 4 1 15 2276.32 51.32 1 5 2 13 301.47 21.56 -2 -5 2 15 301.47 21.56 1 -4 2 15 833.03 25.33 1 3 2 14 649.79 19.31 -2 -3 2 15 649.79 19.31 1 -2 2 15 1206.79 23.97 1 -1 2 15 341.52 13.33 1 0 2 15 215.39 12.16 -2 0 2 15 215.39 12.16 1 1 2 15 517.66 17.78 1 2 2 15 91.77 14.12 1 -3 2 16 529.56 21.99 -2 3 2 15 529.56 21.99 1 4 2 15 316.78 19.08 1 5 3 13 854.83 33.02 -2 -5 3 15 854.83 33.02 1 -4 3 15 344.54 16.94 1 3 3 14 3074.4 50.95 -2 -3 3 15 3074.4 50.95 1 -2 3 15 330.89 12.32 1 -1 3 15 3607.63 64.79 1 0 3 15 1403.4 30.46 -2 0 3 15 1403.4 30.46 1 1 3 15 178.73 19.31 1 2 3 15 2085.64 43.12 1 -3 3 16 237.96 18.04 -2 3 3 15 237.96 18.04 1 4 3 15 1182.83 33.98 1 5 4 13 146.23 21.3 -2 -5 4 15 146.23 21.3 1 -4 4 15 592.99 21.73 1 3 4 14 437.88 17.55 -2 -3 4 15 437.88 17.55 1 -2 4 15 987.43 24.24 1 -1 4 15 0.8 8.26 1 0 4 15 394.56 15.38 -2 0 4 15 394.56 15.38 1 1 4 15 289.44 12.8 1 2 4 15 130.04 12.99 1 -3 4 16 845.63 27.56 -2 3 4 15 845.63 27.56 1 4 4 15 -12.84 12.84 1 5 5 13 698.05 26.71 -2 -5 5 15 698.05 26.71 1 -4 5 15 4.24 10.65 1 3 5 14 566.94 20.67 -2 -3 5 15 566.94 20.67 1 -2 5 15 41.71 11.34 1 -1 5 15 1098.47 24.29 1 0 5 15 913.46 23.35 -2 0 5 15 913.46 23.35 1 1 5 15 249.6 12.15 1 2 5 15 793.66 23.42 1 -3 5 16 359.27 18.74 -2 3 5 15 359.27 18.74 1 4 5 15 686.29 26.71 1 5 6 13 306.53 19.36 -2 -5 6 15 306.53 19.36 1 -4 6 15 1142.04 30.08 1 3 6 14 167.98 13.38 -2 -3 6 15 167.98 13.38 1 -2 6 15 1487.06 28.12 1 -1 6 15 848.2 21.91 1 0 6 15 779.9 20.61 -2 0 6 15 779.9 20.61 1 1 6 15 879.13 21.76 1 2 6 15 207.89 13.39 1 -3 6 16 1129.24 32.45 -2 3 6 15 1129.24 32.45 1 -4 7 15 66.08 12.6 1 3 7 14 895.97 23.87 -2 -3 7 15 895.97 23.87 1 -2 7 15 162.19 18.07 1 -1 7 15 379.14 13.54 1 0 7 15 973.97 21.73 -2 0 7 15 973.97 21.73 1 1 7 15 19.58 8.99 1 2 7 15 1286.01 30.7 1 -3 7 16 56.8 13.34 -2 3 7 15 56.8 13.34 1 -4 8 15 710.55 24.44 1 -2 8 15 668.18 21.11 1 -1 8 15 476.4 15.67 1 0 8 15 1553.03 36.44 -2 0 8 15 1553.03 36.44 1 1 8 15 2007.97 35.55 1 2 8 15 41.21 11.6 1 -3 8 16 457.33 21.12 -2 3 8 15 457.33 21.12 1 -4 9 15 146.09 14.33 1 3 9 14 119.01 11.52 -2 -3 9 15 119.01 11.52 1 -2 9 15 711.68 25.42 1 -1 9 15 404.78 14.05 1 0 9 15 536.85 18.87 -2 0 9 15 536.85 18.87 1 1 9 15 -3.07 9.74 1 2 9 15 448.34 18.39 1 -3 9 16 461.01 21.12 -2 3 9 15 461.01 21.12 1 -4 10 15 2016.65 43.74 1 3 10 14 13.23 9.83 -2 -3 10 15 13.23 9.83 1 -2 10 15 1164.66 28.45 1 -1 10 15 1165.49 34.23 1 0 10 15 398.78 15.96 -2 0 10 15 398.78 15.96 1 1 10 15 2327.28 50.5 1 2 10 15 -11.37 11.37 1 -3 10 16 2040.35 47.45 -2 3 10 15 2040.35 47.45 1 3 11 14 151.76 12.33 -2 -3 11 15 151.76 12.33 1 -2 11 15 33.01 11.48 1 -1 11 15 90.41 11.68 1 0 11 15 285.74 13.42 -2 0 11 15 285.74 13.42 1 1 11 15 177 14.92 1 2 11 15 21.54 12.38 1 3 12 14 61.72 12.19 -2 -3 12 15 61.72 12.19 1 -2 12 15 777.74 25.63 1 -1 12 15 1014.44 27.06 1 0 12 15 1584.66 34.59 -2 0 12 15 1584.66 34.59 1 1 12 15 1315.29 34.33 1 2 12 15 105.79 14.47 1 -3 13 15 190.81 14.55 1 -2 13 15 29.19 11.31 1 -1 13 15 379.37 18.23 1 0 13 15 46.26 11.32 -2 0 13 15 46.26 11.32 1 1 13 15 6.79 11.82 1 -2 14 15 1757.12 45.52 1 -1 14 15 865.3 30.65 1 0 14 15 786.78 28.57 -2 0 14 15 786.78 28.57 1 1 14 15 1264.4 34.16 1 -4 0 16 836.73 79.87 1 -3 0 16 121.38 19.48 1 -2 0 16 3085.95 67.53 1 -1 0 16 17.98 12.41 1 0 0 16 1540.22 44.14 -2 0 0 16 1540.22 44.14 1 1 0 16 1037.57 37.35 1 2 0 16 195.68 21.87 1 3 0 16 5753.13 157.33 1 -4 1 16 57.93 15.72 1 3 1 15 208.6 12.45 -2 -3 1 16 208.6 12.45 1 -2 1 16 42.65 8.09 1 -1 1 16 78.83 9.76 1 0 1 16 -11.59 12.32 -2 0 1 16 -11.59 12.32 1 1 1 16 6.05 10.57 1 2 1 16 231.86 17.89 1 -3 1 17 365.53 25.45 -2 3 1 16 365.53 25.45 1 -4 2 16 2123.22 45.29 1 3 2 15 135.4 12.71 -2 -3 2 16 135.4 12.71 1 -2 2 16 2332.98 39.73 1 -1 2 16 235.88 12.27 1 0 2 16 1755.73 36.41 -2 0 2 16 1755.73 36.41 1 1 2 16 392.38 16.08 1 2 2 16 499.8 21.43 1 3 2 16 1314.39 39.69 1 -4 3 16 34.8 12.08 1 3 3 15 479.3 17.88 -2 -3 3 16 479.3 17.88 1 -2 3 16 29.26 8.59 1 -1 3 16 922.66 23.8 1 0 3 16 739.78 21.72 -2 0 3 16 739.78 21.72 1 1 3 16 641.55 21 1 2 3 16 123.35 14.09 1 -3 3 17 165.47 15.88 -2 3 3 16 165.47 15.88 1 -4 4 16 1117.69 30.17 1 3 4 15 286.96 15.67 -2 -3 4 16 286.96 15.67 1 -2 4 16 915.34 20.99 1 -1 4 16 158.73 12.91 1 0 4 16 1472.8 32.18 -2 0 4 16 1472.8 32.18 1 1 4 16 2391.99 47.19 1 2 4 16 -4.52 12.13 1 -3 4 17 1159.69 33.29 -2 3 4 16 1159.69 33.29 1 -4 5 16 774.19 25.37 1 3 5 15 973.49 27.21 -2 -3 5 16 973.49 27.21 1 -2 5 16 135.73 11.58 1 -1 5 16 390.15 14.74 1 0 5 16 536.93 18.57 -2 0 5 16 536.93 18.57 1 1 5 16 1010.72 26.64 1 2 5 16 439.3 21.1 1 -3 5 17 411.4 32.5 -2 3 5 16 411.4 32.5 1 -4 6 16 1761.76 39.71 1 3 6 15 313.93 16.55 -2 -3 6 16 313.93 16.55 1 -2 6 16 960.92 24.03 1 -1 6 16 316.86 12.85 1 0 6 16 1031.97 26.07 -2 0 6 16 1031.97 26.07 1 1 6 16 1156.92 29.02 1 2 6 16 30.61 13.02 1 -3 6 17 668.13 26.12 -2 3 6 16 668.13 26.12 1 -4 7 16 162.39 17.14 1 3 7 15 303.04 16.46 -2 -3 7 16 303.04 16.46 1 -2 7 16 34.48 9.67 1 -1 7 16 1537.22 31.07 1 0 7 16 415.44 16.3 -2 0 7 16 415.44 16.3 1 1 7 16 1216.09 39.79 1 2 7 16 640.75 24.62 1 3 8 15 162.91 14.09 -2 -3 8 16 162.91 14.09 1 -2 8 16 135.26 12.32 1 -1 8 16 -9.38 9.38 1 0 8 16 532.87 18.07 -2 0 8 16 532.87 18.07 1 1 8 16 473.25 18.87 1 2 8 16 324.71 18.36 1 3 9 15 1468.47 34.89 -2 -3 9 16 1468.47 34.89 1 -2 9 16 339.82 16.07 1 -1 9 16 2134.01 40.31 1 0 9 16 1035.81 22.08 -2 0 9 16 1035.81 22.08 1 1 9 16 1014.75 40.29 1 2 9 16 1684.29 38.59 1 3 10 15 637.78 23.84 -2 -3 10 16 637.78 23.84 1 -2 10 16 36.08 12.05 1 -1 10 16 -1.41 10.72 1 0 10 16 50.85 10.33 -2 0 10 16 50.85 10.33 1 1 10 16 20.11 11.52 1 -2 11 16 24.94 13.12 1 -1 11 16 2780.44 57.63 1 0 11 16 1262.46 28.54 -2 0 11 16 1262.46 28.54 1 1 11 16 679.04 35.96 1 -2 12 16 8.91 18.26 1 -1 12 16 -7.28 10.71 1 0 12 16 243.36 14.47 -2 0 12 16 243.36 14.47 1 3 1 16 1462.24 34.42 -2 -3 1 17 1462.24 34.42 1 -2 1 17 524.92 20.13 1 -1 1 17 2188.47 40.75 1 0 1 17 2.41 9.41 -2 0 1 17 2.41 9.41 1 1 1 17 2440.3 53.21 1 2 1 17 715.69 26.99 1 -2 2 17 315.25 14.02 1 -1 2 17 54.47 9.92 1 0 2 17 208.96 12.71 -2 0 2 17 208.96 12.71 1 1 2 17 17.22 16.14 1 2 2 17 26.94 17.8 1 3 3 16 704.23 22.74 -2 -3 3 17 704.23 22.74 1 -2 3 17 29.41 9.39 1 -1 3 17 1124.43 25.74 1 0 3 17 302.36 14.92 -2 0 3 17 302.36 14.92 1 1 3 17 470.6 29.15 1 2 3 17 1013.58 34.25 1 3 4 16 486.49 19.93 -2 -3 4 17 486.49 19.93 1 -2 4 17 827.62 25.04 1 -1 4 17 -1.4 9.08 1 0 4 17 1214.1 29.1 -2 0 4 17 1214.1 29.1 1 1 4 17 46.69 12.29 1 2 4 17 134.97 15.7 1 3 5 16 1425.8 34.37 -2 -3 5 17 1425.8 34.37 1 -2 5 17 53.96 10.48 1 -1 5 17 946.49 23.61 1 0 5 17 497.77 18.49 -2 0 5 17 497.77 18.49 1 1 5 17 650.72 23.95 1 2 5 17 1064.51 31.99 1 3 6 16 421.85 21.19 -2 -3 6 17 421.85 21.19 1 -2 6 17 470.16 18.83 1 -1 6 17 78.23 9.83 1 0 6 17 1529.07 33.96 -2 0 6 17 1529.07 33.96 1 1 6 17 129.85 13.22 1 -2 7 17 125.76 12.63 1 -1 7 17 971.76 24.7 1 0 7 17 331.97 14.69 -2 0 7 17 331.97 14.69 1 1 7 17 445.41 23.03 1 -2 8 17 793.57 24.34 1 -1 8 17 12.83 10.28 1 0 8 17 3797.76 61.14 -2 0 8 17 3797.76 61.14 1 1 8 17 404.32 20.47 1 -1 9 17 234.89 14.76 1 0 9 17 125.36 12.39 -2 0 9 17 125.36 12.39 1 -2 0 18 330.34 21.48 1 -1 0 18 38.3 15.76 1 0 0 18 2304.69 61.34 -2 0 0 18 2304.69 61.34 1 -2 1 18 11.89 9.89 1 -1 1 18 142.39 11.83 1 0 1 18 -9.97 9.97 -2 0 1 18 -9.97 9.97 1 -2 2 18 782.16 26.13 1 -1 2 18 396.91 17.35 1 0 2 18 2307.77 43.49 -2 0 2 18 2307.77 43.49 1 -1 3 18 66.65 10.14 1 0 3 18 177.63 13.6 -2 0 3 18 177.63 13.6 1 -1 4 18 69.67 10.27 1 0 4 18 1188.92 32.36 -2 0 4 18 1188.92 32.36 1 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 C1 Mo1 C4 89.09(13) . . y C1 Mo1 N1 91.70(11) . . y C2 Mo1 C1 90.74(14) . . y C2 Mo1 C4 179.13(12) . . y C2 Mo1 N1 92.40(11) . . y C3 Mo1 C1 174.74(13) . . y C3 Mo1 C2 89.85(13) . . y C3 Mo1 C4 90.25(13) . . y C3 Mo1 N1 93.49(11) . . y C4 Mo1 N1 88.46(10) . . y C5 Mo1 C1 88.68(14) . . y C5 Mo1 C2 89.50(13) . . y C5 Mo1 C3 86.10(13) . . y C5 Mo1 C4 89.65(12) . . y C5 Mo1 N1 178.06(12) . . y O1 C1 Mo1 177.0(3) . . ? O2 C2 Mo1 177.3(3) . . ? O3 C3 Mo1 174.1(3) . . ? O4 C4 Mo1 179.6(3) . . ? O5 C5 Mo1 178.1(3) . . ? C7 C6 H6 118.2 . . ? N1 C6 H6 118.2 . . ? N1 C6 C7 123.6(3) . . ? C6 C7 H7 120.0 . . ? C6 C7 C8 120.1(3) . . ? C8 C7 H7 120.0 . . ? C7 C8 C11 121.1(3) . . ? C9 C8 C7 116.9(3) . . ? C9 C8 C11 122.0(3) . . ? C8 C9 H9 120.0 . . ? C8 C9 C10 120.0(3) . . ? C10 C9 H9 120.0 . . ? C9 C10 H10 118.5 . . ? N1 C10 C9 122.9(3) . . ? N1 C10 H10 118.5 . . ? C12 C11 C8 121.4(3) . . ? C15 C11 C8 121.2(3) . . ? C15 C11 C12 117.4(3) . . ? C11 C12 H12 120.3 . . ? C13 C12 C11 119.3(3) . . ? C13 C12 H12 120.3 . . ? C12 C13 H13 118.1 . . ? N2 C13 C12 123.8(3) . . ? N2 C13 H13 118.1 . . ? C15 C14 H14 117.7 . . ? N2 C14 H14 117.7 . . ? N2 C14 C15 124.5(3) . . ? C11 C15 H15 120.6 . . ? C14 C15 C11 118.8(3) . . ? C14 C15 H15 120.6 . . ? C17 C16 H16 117.8 . . ? N3 C16 H16 117.8 . . ? N3 C16 C17 124.4(3) . . ? C16 C17 H17 120.4 . . ? C16 C17 C18 119.2(3) . . ? C18 C17 H17 120.4 . . ? C17 C18 C21 121.6(3) . . ? C19 C18 C17 116.8(3) . . ? C19 C18 C21 121.6(3) . . ? C18 C19 H19 120.3 . . ? C20 C19 C18 119.5(3) . . ? C20 C19 H19 120.3 . . ? C19 C20 H20 117.8 . . ? N3 C20 C19 124.3(3) . . ? N3 C20 H20 117.8 . . ? C22 C21 C18 122.2(3) . . ? C22 C21 C25 116.5(3) . . ? C25 C21 C18 121.2(3) . . ? C21 C22 H22 120.0 . . ? C23 C22 C21 120.1(3) . . ? C23 C22 H22 120.0 . . ? C22 C23 H23 118.0 . . ? N4 C23 C22 124.0(3) . . ? N4 C23 H23 118.0 . . ? C25 C24 H24 117.6 . . ? N4 C24 H24 117.6 . . ? N4 C24 C25 124.7(3) . . ? C21 C25 H25 120.4 . . ? C24 C25 C21 119.1(3) . . ? C24 C25 H25 120.4 . . ? C6 N1 Mo1 120.6(2) . . ? C6 N1 C10 116.5(3) . . ? C10 N1 Mo1 122.9(2) . . ? C14 N2 C13 116.1(3) . . ? C16 N3 C20 115.8(3) . . ? C23 N4 C24 115.5(3) . . ? 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 C1 2.057(4) . y Mo1 C2 2.038(3) . y Mo1 C3 2.035(3) . y Mo1 C4 2.060(3) . y Mo1 C5 1.976(3) . y Mo1 N1 2.283(3) . y C1 O1 1.137(4) . ? C2 O2 1.149(4) . ? C3 O3 1.147(4) . ? C4 O4 1.137(4) . ? C5 O5 1.154(4) . ? C6 H6 0.9500 . ? C6 C7 1.373(4) . ? C6 N1 1.347(4) . ? C7 H7 0.9500 . ? C7 C8 1.391(4) . ? C8 C9 1.388(4) . ? C8 C11 1.486(4) . ? C9 H9 0.9500 . ? C9 C10 1.388(4) . ? C10 H10 0.9500 . ? C10 N1 1.351(4) . ? C11 C12 1.393(5) . ? C11 C15 1.387(4) . ? C12 H12 0.9500 . ? C12 C13 1.383(5) . ? C13 H13 0.9500 . ? C13 N2 1.338(5) . ? C14 H14 0.9500 . ? C14 C15 1.385(5) . ? C14 N2 1.336(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C16 C17 1.380(5) . ? C16 N3 1.335(5) . ? C17 H17 0.9500 . ? C17 C18 1.395(4) . ? C18 C19 1.390(5) . ? C18 C21 1.482(4) . ? C19 H19 0.9500 . ? C19 C20 1.379(5) . ? C20 H20 0.9500 . ? C20 N3 1.337(5) . ? C21 C22 1.389(5) . ? C21 C25 1.395(5) . ? C22 H22 0.9500 . ? C22 C23 1.383(5) . ? C23 H23 0.9500 . ? C23 N4 1.337(5) . ? C24 H24 0.9500 . ? C24 C25 1.382(5) . ? C24 N4 1.342(5) . ? C25 H25 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C6 H6 N2 0.95 2.45 3.365(4) 161.3 4_576 yes C10 H10 N3 0.95 2.44 3.370(4) 164.7 3_666 yes C20 H20 N4 0.95 2.67 3.392(5) 133.3 4_575 yes C25 H25 O5 0.95 2.59 3.379(4) 140.7 2_656 yes 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 C6 C7 C8 C9 -0.8(5) . . . . ? C6 C7 C8 C11 180.0(3) . . . . ? C7 C6 N1 Mo1 176.6(2) . . . . ? C7 C6 N1 C10 -1.9(5) . . . . ? C7 C8 C9 C10 -1.0(5) . . . . ? C7 C8 C11 C12 36.2(5) . . . . ? C7 C8 C11 C15 -144.0(3) . . . . ? C8 C9 C10 N1 1.4(5) . . . . ? C8 C11 C12 C13 178.9(3) . . . . ? C8 C11 C15 C14 180.0(3) . . . . ? C9 C8 C11 C12 -143.0(3) . . . . ? C9 C8 C11 C15 36.8(5) . . . . ? C9 C10 N1 Mo1 -178.5(2) . . . . ? C9 C10 N1 C6 0.0(5) . . . . ? C11 C8 C9 C10 178.3(3) . . . . ? C11 C12 C13 N2 0.9(6) . . . . ? C12 C11 C15 C14 -0.2(5) . . . . ? C12 C13 N2 C14 0.3(5) . . . . ? C15 C11 C12 C13 -0.9(5) . . . . ? C15 C14 N2 C13 -1.6(5) . . . . ? C16 C17 C18 C19 -0.9(5) . . . . ? C16 C17 C18 C21 178.1(3) . . . . ? C17 C16 N3 C20 -0.7(6) . . . . ? C17 C18 C19 C20 0.3(5) . . . . ? C17 C18 C21 C22 -26.2(5) . . . . ? C17 C18 C21 C25 155.6(3) . . . . ? C18 C19 C20 N3 0.2(6) . . . . ? C18 C21 C22 C23 -176.6(3) . . . . ? C18 C21 C25 C24 176.7(3) . . . . ? C19 C18 C21 C22 152.7(3) . . . . ? C19 C18 C21 C25 -25.5(5) . . . . ? C19 C20 N3 C16 0.0(6) . . . . ? C21 C18 C19 C20 -178.7(3) . . . . ? C21 C22 C23 N4 -0.1(6) . . . . ? C22 C21 C25 C24 -1.6(5) . . . . ? C22 C23 N4 C24 -1.6(6) . . . . ? C25 C21 C22 C23 1.7(5) . . . . ? C25 C24 N4 C23 1.7(6) . . . . ? N1 C6 C7 C8 2.4(5) . . . . ? N2 C14 C15 C11 1.6(6) . . . . ? N3 C16 C17 C18 1.1(6) . . . . ? N4 C24 C25 C21 -0.1(6) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.8239(12) 2 0.1761(12)