data_mo_tanmoyghoraiamarkantak26828_0m_a _audit_creation_date 2018-05-03 _audit_creation_method ; Olex2 1.2 (compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C18 H16 Cu N2 O5' _chemical_formula_sum 'C18 H16 Cu N2 O5' _chemical_formula_weight 403.88 _chemical_melting_point ? 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _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. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 62 _space_group_name_H-M_alt 'P n m a' _space_group_name_Hall '-P 2ac 2n' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 9.212(2) _cell_length_b 24.643(5) _cell_length_c 7.363(2) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_volume 1671.6(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9856 _cell_measurement_temperature 99(2) _cell_measurement_theta_max 34.130 _cell_measurement_theta_min 2.881 _shelx_estimated_absorpt_T_max 0.733 _shelx_estimated_absorpt_T_min 0.571 _exptl_absorpt_coefficient_mu 1.340 _exptl_absorpt_correction_T_max 0.7330 _exptl_absorpt_correction_T_min 0.5705 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1328 before and 0.1104 after correction. The Ratio of minimum to maximum transmission is 0.7783. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'Green' _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'block' _exptl_crystal_F_000 828 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0878 _diffrn_reflns_av_unetI/netI 0.0516 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 12180 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 24.996 _diffrn_reflns_theta_max 24.996 _diffrn_reflns_theta_min 2.887 _diffrn_ambient_temperature 99.42 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1411 _reflns_number_total 1496 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.984 _refine_diff_density_min -0.956 _refine_diff_density_rms 0.134 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 122 _refine_ls_number_reflns 1496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0568 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+6.2344P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1531 _refine_ls_wR_factor_ref 0.1556 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C007(H007), C00B(H00D), C00C(H00E), C00D(H00F), C00E(H00G) 2.b Idealised Me refined as rotating group: C00A(H00A,H00B,H00C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 Cu1 Cu 0.57334(6) 0.750000 0.52689(9) 0.0165(3) Uani 1 2 d S T P . . O1 O 0.7195(3) 0.69440(11) 0.5519(4) 0.0214(6) Uani 1 1 d . . . . . O3 O 0.4875(4) 0.750000 0.8246(5) 0.0204(8) Uani 1 2 d S T P . . O2 O 0.9519(3) 0.63596(12) 0.5862(5) 0.0328(8) Uani 1 1 d . . . . . N1 N 0.4290(4) 0.69810(19) 0.4436(7) 0.0395(11) Uani 1 1 d . . . . . C006 C 0.7072(5) 0.64334(18) 0.5057(6) 0.0251(9) Uani 1 1 d . . . . . C007 C 0.4478(5) 0.6474(2) 0.4100(8) 0.0418(13) Uani 1 1 d . . . . . H007 H 0.367840 0.627844 0.361806 0.050 Uiso 1 1 calc R . . . . C008 C 0.8308(5) 0.60899(19) 0.5275(6) 0.0297(10) Uani 1 1 d . . . . . C009 C 0.5803(4) 0.6181(2) 0.4397(7) 0.0330(11) Uani 1 1 d . . . . . C00A C 1.0828(5) 0.6054(2) 0.5973(9) 0.0482(15) Uani 1 1 d . . . . . H00A H 1.071013 0.576090 0.685968 0.072 Uiso 1 1 calc GR . . . . H00B H 1.162218 0.629188 0.635530 0.072 Uiso 1 1 calc GR . . . . H00C H 1.105279 0.589889 0.477983 0.072 Uiso 1 1 calc GR . . . . C00B C 0.8243(6) 0.5542(2) 0.4901(8) 0.0476(15) Uani 1 1 d . . . . . H00D H 0.907828 0.532256 0.509566 0.057 Uiso 1 1 calc R . . . . C00C C 0.5786(5) 0.5617(2) 0.4001(10) 0.0511(16) Uani 1 1 d . . . . . H00E H 0.492150 0.545568 0.355506 0.061 Uiso 1 1 calc R . . . . C00D C 0.6985(7) 0.5306(2) 0.4249(11) 0.0601(18) Uani 1 1 d . . . . . H00F H 0.696210 0.492886 0.397784 0.072 Uiso 1 1 calc R . . . . C00E C 0.2913(6) 0.7239(3) 0.4018(17) 0.127(5) Uani 1 1 d . . . . . H00G H 0.206416 0.703447 0.375932 0.153 Uiso 1 1 calc R . . . . 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 Cu1 0.0115(4) 0.0208(4) 0.0171(4) 0.000 -0.0015(2) 0.000 O1 0.0149(13) 0.0212(14) 0.0281(15) -0.0084(11) -0.0015(11) -0.0006(11) O3 0.0176(18) 0.0219(19) 0.0218(19) 0.000 0.0019(15) 0.000 O2 0.0223(14) 0.0234(15) 0.053(2) -0.0085(15) -0.0155(14) 0.0050(12) N1 0.0143(19) 0.041(3) 0.064(3) -0.029(2) -0.0093(17) 0.0057(15) C006 0.023(2) 0.024(2) 0.028(2) -0.0080(16) -0.0017(16) -0.0009(18) C007 0.019(2) 0.041(3) 0.065(3) -0.035(3) -0.010(2) 0.0015(19) C008 0.029(2) 0.026(2) 0.034(2) -0.0089(17) -0.0117(18) 0.0029(19) C009 0.025(2) 0.029(3) 0.045(3) -0.016(2) -0.0082(19) 0.0010(18) C00A 0.028(2) 0.039(3) 0.078(4) -0.024(3) -0.030(3) 0.018(2) C00B 0.039(3) 0.027(3) 0.077(4) -0.016(2) -0.028(3) 0.010(2) C00C 0.036(3) 0.033(3) 0.084(4) -0.029(3) -0.020(3) 0.000(2) C00D 0.054(3) 0.022(2) 0.104(5) -0.026(3) -0.035(4) 0.005(2) C00E 0.022(3) 0.069(4) 0.291(13) -0.103(6) -0.069(5) 0.026(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Cu1 O1 1.927(3) . ? Cu1 O1 1.932(3) 7_575 ? Cu1 O3 2.330(4) . ? Cu1 N1 1.946(4) . ? Cu1 N1 1.942(4) 7_575 ? O1 C006 1.309(5) . ? O2 C008 1.369(5) . ? O2 C00A 1.423(5) . ? N1 C007 1.285(7) . ? N1 C00E 1.450(6) . ? C006 C008 1.427(6) . ? C006 C009 1.411(6) . ? C007 H007 0.9500 . ? C007 C009 1.434(6) . ? C008 C00B 1.379(7) . ? C009 C00C 1.420(7) . ? C00A H00A 0.9800 . ? C00A H00B 0.9800 . ? C00A H00C 0.9800 . ? C00B H00D 0.9500 . ? C00B C00D 1.384(8) . ? C00C H00E 0.9500 . ? C00C C00D 1.356(8) . ? C00D H00F 0.9500 . ? C00E C00E 1.289(14) 7_575 ? C00E H00G 0.9500 . ? 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 Cu1 O1 90.48(16) . 7_575 ? O1 Cu1 O3 98.47(11) 7_575 . ? O1 Cu1 O3 98.42(11) . . ? O1 Cu1 N1 92.30(15) . . ? O1 Cu1 N1 166.99(18) . 7_575 ? O1 Cu1 N1 92.30(15) 7_575 7_575 ? O1 Cu1 N1 167.01(18) 7_575 . ? N1 Cu1 O3 93.67(17) . . ? N1 Cu1 O3 93.73(17) 7_575 . ? N1 Cu1 N1 82.3(3) 7_575 . ? C006 O1 Cu1 126.6(3) . . ? C008 O2 C00A 116.8(3) . . ? C007 N1 Cu1 127.5(3) . . ? C007 N1 C00E 120.0(4) . . ? C00E N1 Cu1 112.2(4) . . ? O1 C006 C008 118.1(4) . . ? O1 C006 C009 125.9(4) . . ? C009 C006 C008 116.0(4) . . ? N1 C007 H007 117.5 . . ? N1 C007 C009 125.0(4) . . ? C009 C007 H007 117.5 . . ? O2 C008 C006 113.4(4) . . ? O2 C008 C00B 125.1(4) . . ? C00B C008 C006 121.5(4) . . ? C006 C009 C007 122.4(4) . . ? C006 C009 C00C 120.8(4) . . ? C00C C009 C007 116.8(4) . . ? O2 C00A H00A 109.5 . . ? O2 C00A H00B 109.5 . . ? O2 C00A H00C 109.5 . . ? H00A C00A H00B 109.5 . . ? H00A C00A H00C 109.5 . . ? H00B C00A H00C 109.5 . . ? C008 C00B H00D 119.4 . . ? C008 C00B C00D 121.3(5) . . ? C00D C00B H00D 119.4 . . ? C009 C00C H00E 119.5 . . ? C00D C00C C009 121.0(4) . . ? C00D C00C H00E 119.5 . . ? C00B C00D H00F 120.3 . . ? C00C C00D C00B 119.3(5) . . ? C00C C00D H00F 120.3 . . ? N1 C00E H00G 122.1 . . ? C00E C00E N1 115.8(3) 7_575 . ? C00E C00E H00G 122.1 7_575 . ? _shelx_res_file ; TITL mo_TANMOYGHORAIAMARKANTAK26828_0m_a.res in Pnma mo_tanmoyghoraiamarkantak26828_0m_a.res created by SHELXL-2018/3 at 17:35:43 on 03-May-2018 CELL 0.71073 9.2123 24.6428 7.3632 90 90 89.869 ZERR 1 0.002 0.005 0.002 0.03 0.03 0.03 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H Cu O Cl N UNIT 4 1 1 1 1 1 L.S. 10 PLAN 20 TEMP -173.73 ACTA BOND $H FMAP 2 OMIT -2 50 REM REM REM WGHT 0.081700 6.234400 FVAR 0.70507 CU1 3 0.573337 0.750000 0.526894 10.50000 0.01149 0.02079 = 0.01707 0.00000 -0.00148 0.00000 O1 4 0.719462 0.694398 0.551921 11.00000 0.01489 0.02125 = 0.02809 -0.00844 -0.00147 -0.00064 O3 4 0.487496 0.750000 0.824604 10.50000 0.01759 0.02191 = 0.02183 0.00000 0.00188 0.00000 O2 4 0.951852 0.635958 0.586186 11.00000 0.02231 0.02342 = 0.05255 -0.00849 -0.01549 0.00502 N1 6 0.429001 0.698101 0.443627 11.00000 0.01429 0.04062 = 0.06361 -0.02914 -0.00933 0.00572 C006 1 0.707188 0.643337 0.505696 11.00000 0.02337 0.02390 = 0.02815 -0.00796 -0.00165 -0.00092 C007 1 0.447811 0.647398 0.410001 11.00000 0.01861 0.04142 = 0.06543 -0.03474 -0.00952 0.00147 AFIX 43 H007 2 0.367840 0.627844 0.361806 11.00000 -1.20000 AFIX 0 C008 1 0.830830 0.608988 0.527498 11.00000 0.02911 0.02588 = 0.03424 -0.00886 -0.01168 0.00286 C009 1 0.580325 0.618111 0.439706 11.00000 0.02456 0.02888 = 0.04547 -0.01627 -0.00823 0.00097 C00A 1 1.082776 0.605405 0.597280 11.00000 0.02829 0.03856 = 0.07761 -0.02361 -0.03009 0.01804 AFIX 137 H00A 2 1.071013 0.576090 0.685968 11.00000 -1.50000 H00B 2 1.162218 0.629188 0.635530 11.00000 -1.50000 H00C 2 1.105279 0.589889 0.477983 11.00000 -1.50000 AFIX 0 C00B 1 0.824338 0.554199 0.490144 11.00000 0.03922 0.02698 = 0.07665 -0.01641 -0.02824 0.01015 AFIX 43 H00D 2 0.907828 0.532256 0.509566 11.00000 -1.20000 AFIX 0 C00C 1 0.578637 0.561721 0.400094 11.00000 0.03570 0.03311 = 0.08444 -0.02924 -0.02047 -0.00022 AFIX 43 H00E 2 0.492150 0.545568 0.355506 11.00000 -1.20000 AFIX 0 C00D 1 0.698533 0.530563 0.424906 11.00000 0.05382 0.02243 = 0.10414 -0.02590 -0.03478 0.00503 AFIX 43 H00F 2 0.696210 0.492886 0.397784 11.00000 -1.20000 AFIX 0 C00E 1 0.291313 0.723854 0.401751 11.00000 0.02211 0.06852 = 0.29124 -0.10338 -0.06886 0.02591 AFIX 43 H00G 2 0.206416 0.703447 0.375932 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_TANMOYGHORAIAMARKANTAK26828_0m_a.res in Pnma REM wR2 = 0.1556, GooF = S = 1.074, Restrained GooF = 1.074 for all data REM R1 = 0.0568 for 1411 Fo > 4sig(Fo) and 0.0589 for all 1496 data REM 122 parameters refined using 0 restraints END WGHT 0.0818 6.1949 REM Highest difference peak 0.984, deepest hole -0.956, 1-sigma level 0.134 Q1 1 0.2989 0.7500 0.3476 10.50000 0.05 0.98 Q2 1 0.2874 0.7139 0.4648 11.00000 0.05 0.95 Q3 1 0.4377 0.7792 0.8606 11.00000 0.05 0.71 Q4 1 0.2890 0.7500 0.1813 10.50000 0.05 0.54 Q5 1 0.5309 0.7500 0.8592 10.50000 0.05 0.53 Q6 1 0.4366 0.7500 0.3160 10.50000 0.05 0.47 Q7 1 0.2277 0.7271 0.5980 11.00000 0.05 0.39 Q8 1 1.1068 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5 456.09 45.05 8 -6 -5 5.43 4.02 -8 6 -5 8.24 7.52 8 -6 -5 8.73 5.71 8 -6 -5 16.46 5.29 8 -6 5 9.31 4.76 9 -6 -5 117.90 16.53 9 -6 -5 101.11 14.87 -9 6 -5 80.99 18.70 9 -6 5 119.97 15.24 9 -6 5 103.42 15.37 10 -6 -5 100.27 15.60 -10 6 -5 104.96 20.98 10 -6 5 123.55 15.89 10 -6 5 102.14 16.80 -11 6 -5 6.73 8.56 11 -6 -5 -1.78 5.20 11 -6 5 -0.63 4.95 11 -6 5 -4.12 5.68 12 -6 -5 19.30 7.48 12 -6 5 12.30 7.83 12 6 -6 21.94 8.13 11 6 -6 183.82 21.70 11 6 -6 140.74 22.34 10 6 -6 18.04 8.02 10 6 -6 10.99 5.66 10 6 6 6.10 3.55 10 6 6 9.94 5.76 9 6 -6 155.01 20.99 9 6 6 158.22 18.84 9 6 6 160.16 20.41 8 6 -6 128.66 16.99 8 6 -6 94.89 14.46 8 6 6 123.97 15.25 8 6 6 104.77 13.65 7 6 -6 11.37 6.67 7 6 -6 13.77 4.36 -7 -6 -6 16.57 6.50 7 6 6 8.41 4.44 7 6 6 10.28 3.64 6 6 -6 29.50 8.92 6 6 -6 40.79 7.05 -6 -6 -6 75.50 11.73 6 6 6 43.69 7.23 6 6 6 42.51 6.66 -5 -6 -6 334.12 36.43 5 6 -6 266.07 33.69 5 6 -6 324.47 36.17 -4 -6 -6 -0.20 4.68 4 6 -6 3.95 2.61 4 6 -6 6.75 5.42 4 6 6 2.69 3.49 4 6 6 5.21 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13 3 660.92 70.70 -5 -13 3 625.95 70.46 4 13 -3 259.09 31.49 -4 -13 -3 337.33 32.24 -4 -13 -3 286.27 32.27 4 13 -3 342.37 32.76 4 13 3 231.13 33.03 -4 -13 3 270.79 32.13 4 13 3 274.78 32.24 -3 -13 -3 2013.86 223.00 -3 -13 -3 2252.85 223.36 3 13 -3 2009.18 222.73 -3 -13 3 2011.83 223.03 -2 -13 -3 184.94 24.00 2 13 -3 193.34 23.48 2 13 -3 164.80 23.73 -2 -13 -3 234.42 23.68 -2 -13 3 224.25 24.06 2 13 3 225.38 22.48 1 13 -3 84.49 11.72 -1 -13 -3 77.56 12.05 -1 -13 -3 84.93 11.02 -1 -13 3 93.22 11.66 -1 -13 3 92.07 11.39 1 13 3 98.62 10.35 1 13 3 83.32 11.61 0 -13 -3 1222.20 119.94 0 -13 -3 1088.05 119.54 0 13 -3 1034.87 120.00 0 -13 3 1090.29 120.09 0 13 3 1060.79 119.31 0 -13 3 1158.51 120.60 1 -13 -3 105.01 11.28 1 -13 -3 72.43 10.96 -1 13 -3 97.95 13.25 1 -13 3 79.41 11.08 1 -13 3 91.51 11.71 -1 13 3 85.92 10.67 2 -13 -3 194.05 21.85 -2 13 -3 159.04 23.28 2 -13 -3 182.43 21.81 2 -13 3 196.37 22.88 2 -13 3 203.58 21.90 3 -13 -3 2707.68 270.79 3 -13 3 2711.08 270.91 -3 13 3 2384.43 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216.26 23.28 4 13 -4 412.40 47.45 -4 -13 4 435.82 48.09 4 13 4 390.55 47.45 4 13 4 476.35 49.13 -3 -13 -4 841.67 88.38 -3 -13 -4 689.06 88.68 -3 -13 4 772.54 88.26 3 13 4 854.01 87.15 3 13 4 893.57 89.50 2 13 -4 397.13 42.91 -2 -13 -4 413.09 42.45 -2 -13 -4 419.79 43.74 2 13 4 353.52 42.54 2 13 4 315.53 41.50 -2 -13 4 426.87 43.61 2 13 4 385.97 43.00 1 13 -4 1626.52 199.16 1 13 -4 1715.41 198.96 -1 -13 -4 1917.41 198.69 -1 -13 -4 2148.48 200.71 0 13 -4 1.33 3.02 0 13 -4 5.05 4.77 0 -13 -4 3.80 4.36 0 13 -4 2.00 2.98 0 -13 -4 2.10 2.13 0 -13 4 1.92 3.04 0 -13 4 1.09 2.48 0 13 4 2.47 1.95 0 13 4 2.00 1.93 0 13 4 -1.52 2.33 1 -13 -4 1934.73 202.89 1 -13 -4 2090.82 203.25 1 -13 4 1958.24 207.14 1 -13 4 1792.43 203.20 -1 13 4 1667.80 202.70 2 -13 -4 342.54 41.76 -2 13 -4 371.99 44.11 2 -13 -4 365.49 42.21 -2 13 4 403.75 41.96 2 -13 4 399.99 42.35 3 -13 -4 750.60 82.39 3 -13 4 780.04 82.36 3 -13 4 722.48 82.18 4 -13 -4 329.35 41.74 4 -13 -4 349.15 42.31 -4 13 -4 404.76 44.85 4 -13 4 417.62 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6 102.23 13.47 -3 -13 6 74.05 12.39 3 13 6 105.29 13.99 3 13 6 117.59 12.44 -2 -13 -6 40.70 9.30 2 13 -6 33.57 8.13 2 13 -6 28.29 5.69 -2 -13 -6 29.03 5.15 2 13 6 22.42 4.85 2 13 6 29.36 5.58 -2 -13 6 25.87 5.38 2 13 6 27.00 6.00 1 13 -6 428.01 43.60 -1 -13 -6 339.93 40.96 -1 -13 -6 309.14 43.41 1 13 -6 412.01 44.15 -1 -13 6 398.56 41.32 1 13 6 426.60 41.65 1 13 6 354.18 41.28 1 13 6 334.02 41.22 0 13 -6 2.66 5.80 0 -13 -6 3.60 6.54 0 -13 -6 1.29 2.28 0 13 -6 1.37 4.58 0 -13 6 6.67 2.91 0 13 6 5.93 3.35 1 -13 -6 357.87 40.00 -1 13 -6 335.55 43.29 -1 13 -6 410.64 42.81 1 -13 -6 332.57 43.33 1 -13 6 382.78 41.22 2 -13 -6 26.37 4.75 -2 13 -6 23.18 9.20 -2 13 -6 30.74 7.94 2 -13 -6 40.26 10.78 2 -13 6 26.29 5.60 3 -13 -6 110.17 15.41 -3 13 -6 125.03 20.39 3 -13 6 159.80 16.72 3 -13 6 131.76 17.09 4 -13 -6 87.91 16.80 -4 13 -6 87.76 18.01 4 -13 6 64.23 13.97 -5 13 -6 284.91 37.26 5 -13 -6 286.44 36.11 5 -13 6 289.17 33.84 -6 13 -6 33.36 12.35 6 -13 6 38.11 8.32 -7 13 -6 400.19 53.61 7 -13 6 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10.31 -5 35 1 52.03 15.15 -6 35 1 -4.20 10.10 -2 -35 2 18.42 8.30 1 35 -2 4.79 11.07 -1 -35 2 -0.51 4.92 0 35 -2 16.81 10.92 0 -35 2 14.93 6.02 0 35 2 4.04 9.04 -1 35 -2 9.68 11.49 1 -35 2 20.46 7.22 -1 35 2 2.06 9.29 -2 35 -2 23.49 13.86 2 -35 -2 25.80 7.60 -2 35 2 13.40 10.26 2 -35 2 13.43 6.57 3 -35 -2 2.68 6.74 -3 35 2 -3.91 9.16 3 -35 2 3.40 6.22 4 -35 -2 95.10 19.58 -4 35 2 35.72 12.66 4 -35 2 44.42 10.30 5 -35 -2 11.06 7.77 -2 -35 3 4.12 5.70 1 35 3 56.68 13.73 -1 -35 3 47.01 10.39 0 35 3 557.25 55.84 0 -35 3 384.50 52.58 -1 35 3 90.58 17.37 1 -35 3 69.12 14.75 2 -35 3 11.42 7.23 -2 35 3 0.84 9.16 3 -35 -3 29.38 8.94 3 -35 3 39.51 9.73 5 -35 -3 4.93 11.00 -2 -35 4 22.48 9.27 -1 -35 4 22.22 12.19 0 -35 -4 -3.39 10.05 0 -35 4 7.98 6.86 1 -35 -4 22.35 16.72 1 -35 4 18.58 7.56 0 -35 -5 115.38 25.19 1 -35 -5 3.85 14.80 1 36 0 8.91 10.28 0 36 0 706.08 82.28 1 -36 0 -1.45 5.43 -1 36 0 31.12 11.93 -2 36 0 0.59 9.10 2 -36 0 -5.41 5.83 -3 36 0 -9.20 10.06 3 -36 0 -8.45 5.45 4 -36 0 10.76 7.46 -4 36 0 -15.23 9.90 1 36 -1 40.28 20.19 1 36 1 29.51 12.49 0 36 -1 10.09 10.45 0 36 1 12.81 11.57 0 -36 1 1.96 5.49 -1 36 -1 57.71 15.88 1 -36 -1 44.01 13.06 1 -36 1 57.25 10.74 -2 36 -1 13.23 10.88 2 -36 -1 0.71 6.26 2 -36 1 -0.21 5.99 3 -36 -1 -4.10 5.91 3 -36 1 -3.97 5.96 -3 36 1 -13.89 9.71 4 -36 -1 -4.12 6.05 4 -36 1 -1.59 5.88 -4 36 1 -12.85 9.82 -5 36 1 18.59 12.73 -1 -36 2 18.87 6.80 0 36 2 793.47 84.02 0 -36 2 670.13 80.35 -1 36 2 21.25 10.93 1 -36 2 15.33 6.96 -2 36 2 -11.02 9.17 3 -36 -2 2.87 6.60 -3 36 2 -6.89 9.23 3 -36 2 -4.96 6.24 4 -36 -2 3.74 7.20 -4 36 2 8.75 12.71 1 36 3 60.07 14.53 0 -36 -3 -13.08 10.53 0 36 3 1.37 8.35 0 -36 3 13.28 6.90 1 -36 3 192.53 23.84 -1 36 3 160.72 27.17 2 -36 3 15.29 7.43 4 -36 -3 8.09 8.51 -1 -36 4 24.80 8.26 0 -36 4 307.91 37.19 1 -36 -4 50.32 16.08 0 37 0 13.82 13.09 2 -37 0 153.06 20.10 -2 37 0 123.71 25.08 3 -37 0 -4.24 6.26 4 -37 0 21.69 11.93 1 37 1 179.17 27.70 1 -37 1 161.59 21.67 -1 37 1 160.04 25.89 2 -37 -1 3.97 10.58 -2 37 1 4.15 10.90 2 -37 1 1.15 6.86 3 -37 -1 29.92 12.67 3 -37 1 54.52 10.15 -3 37 1 13.64 12.06 4 -37 -1 -1.31 7.06 -4 37 1 -17.80 9.63 1 37 2 0.40 9.85 0 37 2 4.37 8.63 0 -37 2 6.07 6.54 1 -37 2 -0.35 7.47 -1 37 2 -10.27 14.95 2 -37 2 60.63 11.96 -3 37 2 -8.69 11.15 4 -37 -2 6.63 8.58 1 37 3 18.97 10.49 0 -37 3 -10.28 6.55 1 -37 3 16.83 7.54 3 -38 0 10.43 7.95 -1 38 1 228.69 40.57 2 -38 1 -9.33 6.17 0 38 2 63.52 15.59 1 -38 2 11.48 7.83 -1 38 2 -9.07 9.53 -2 38 2 8.56 11.93 2 -38 2 -3.60 8.41 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58170 _olex2_submission_special_instructions 'No special instructions were received' # start Validation Reply Form _vrf_PLAT213_mo_tanmoyghoraiamarkantak26828_0m_a ; PROBLEM: Atom C00E has ADP max/min Ratio ..... 8.1 prolat RESPONSE: This alert is generated because of large amount of disorder in the structure ; _vrf_PLAT250_mo_tanmoyghoraiamarkantak26828_0m_a ; PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.6 Note RESPONSE: This is because of the presence of highly disordered solvent molecules ; # end Validation Reply Form