#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 10 _journal_issue 2 _journal_year 2019 _journal_page_first 131 _journal_page_last 138 #=============================================================================== data_exp_1434 _audit_creation_date 2019-03-25 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _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. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C20 H19 Cl2 N5 O4 S Zn, C2 H6 O' _chemical_formula_sum 'C22 H25 Cl2 N5 O5 S Zn' _chemical_formula_weight 607.80 _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' '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 '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 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.1030(7) _cell_length_b 12.1220(10) _cell_length_c 14.9628(12) _cell_angle_alpha 72.777(7) _cell_angle_beta 75.541(7) _cell_angle_gamma 88.486(7) _cell_volume 1357.6(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 1773 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.0750 _cell_measurement_theta_min 3.4320 _shelx_estimated_absorpt_T_max 0.793 _shelx_estimated_absorpt_T_min 0.711 _exptl_absorpt_coefficient_mu 1.219 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.78715 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear whiteish colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier whiteish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.487 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 624 _exptl_crystal_preparation 'Ethanolic solution' _exptl_crystal_recrystallization_method 'In ethanol' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_av_unetI/netI 0.0554 _diffrn_reflns_Laue_measured_fraction_full 0.921 _diffrn_reflns_Laue_measured_fraction_max 0.753 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 6488 _diffrn_reflns_point_group_measured_fraction_full 0.921 _diffrn_reflns_point_group_measured_fraction_max 0.753 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.960 _diffrn_reflns_theta_min 3.064 _diffrn_ambient_temperature 273.0 _diffrn_detector_area_resol_mean 16.1702 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.753 _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 -50.00 41.00 1.00 1.49 -- 19.44 -57.00 -30.00 91 2 \w 35.00 97.00 1.00 1.49 -- 19.44 178.00 -60.00 62 3 \w -2.00 89.00 1.00 1.49 -- 19.44 57.00 120.00 91 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_special_details nil _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4119 _reflns_number_total 5415 _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 'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)' _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 'ShelXS-1997 (Sheldrick, 2008)' _refine_diff_density_max 0.943 _refine_diff_density_min -0.842 _refine_diff_density_rms 0.072 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 330 _refine_ls_number_reflns 5415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0698 _refine_ls_R_factor_gt 0.0484 _refine_ls_restrained_S_all 1.026 _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^)+(0.0497P)^2^+0.7617P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1086 _refine_ls_wR_factor_ref 0.1231 _refine_special_details ? _olex2_refinement_description ; 1. Others Fixed Uiso: H29A(0.058) H29B(0.058) H10(0.043) H34(0.094) H13A(0.056) H13B(0.056) H7(0.046) H27A(0.064) H27B(0.064) H27C(0.064) H3(0.053) H6(0.056) H4(0.066) H16(0.064) H20(0.075) H17(0.08) H18(0.08) H33A(0.142) H33B(0.142) H33C(0.142) H35A(0.1) H35B(0.1) H36A(0.235) H36B(0.235) H36C(0.235) Fixed X: H29A(0.850239) H29B(0.958599) H10(0.586114) H34(0.574597) H13A(0.690666) H13B(0.787677) H7(0.155732) H27A(0.340815) H27B(0.180496) H27C(0.167448) H3(0.582636) H6(0.038154) H4(0.460749) H16(0.12137) H20(0.403183) H17(0.036043) H18(0.13273) H33A(0.868775) H33B(1.0157) H33C(0.825053) H35A(0.522411) H35B(0.477996) H36A(0.207632) H36B(0.250828) H36C(0.25725) Fixed Y: H29A(0.628534) H29B(0.680783) H10(0.986755) H34(0.811076) H13A(1.16229) H13B(1.182623) H7(0.872862) H27A(0.585526) H27B(0.656125) H27C(0.520687) H3(0.830184) H6(0.961311) H4(0.91602) H16(0.341387) H20(0.550882) H17(0.231536) H18(0.279173) H33A(0.75554) H33B(0.671987) H33C(0.624319) H35A(0.825657) H35B(0.708052) H36A(0.757138) H36B(0.877188) H36C(0.763194) Fixed Z: H29A(0.48478) H29B(0.518172) H10(0.311271) H34(0.752267) H13A(0.293802) H13B(0.360408) H7(0.395153) H27A(0.309994) H27B(0.336019) H27C(0.374744) H3(0.207646) H6(0.268207) H4(0.080644) H16(0.673702) H20(0.746481) H17(0.833171) H18(0.948927) H33A(0.815882) H33B(0.797378) H33C(0.833776) H35A(0.907045) H35B(0.892515) H36A(0.899083) H36B(0.909727) H36C(0.992364) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 Zn1 Zn 0.69292(5) 0.78255(3) 0.53967(3) 0.03336(14) Uani 1 1 d . . . . . S12 S 0.78785(13) 0.97592(8) 0.49190(7) 0.0457(3) Uani 1 1 d . . . . . Cl14 Cl 0.1491(2) 1.01412(12) 0.06826(9) 0.0854(4) Uani 1 1 d . . . . . Cl28 Cl 0.3644(4) 0.44879(19) 0.94221(12) 0.2044(15) Uani 1 1 d . . . . . O26 O 0.4937(3) 0.67167(19) 0.60332(16) 0.0368(5) Uani 1 1 d . . . . . O29 O 0.8861(3) 0.69653(19) 0.48251(17) 0.0384(6) Uani 1 1 d . . . . . H29A H 0.850239 0.628534 0.484780 0.058 Uiso 1 1 d GR . . . . H29B H 0.958599 0.680783 0.518172 0.058 Uiso 1 1 d GR . . . . O32 O 0.7456(3) 0.7453(2) 0.67507(18) 0.0464(6) Uani 1 1 d . . . . . O30 O 1.0177(3) 0.7085(3) 0.6276(2) 0.0533(7) Uani 1 1 d . . . . . N9 N 0.5730(3) 0.8446(2) 0.41849(19) 0.0317(6) Uani 1 1 d . . . . . N10 N 0.6165(4) 0.9588(2) 0.3643(2) 0.0356(6) Uani 1 1 d . . . . . H10 H 0.586114 0.986755 0.311271 0.043 Uiso 1 1 calc R . . . . N21 N 0.3126(3) 0.5307(2) 0.59559(19) 0.0310(6) Uani 1 1 d . . . . . N25 N 0.2392(3) 0.5067(2) 0.5281(2) 0.0331(6) Uani 1 1 d . . . . . O34 O 0.4923(4) 0.8415(3) 0.7781(2) 0.0624(8) Uani 1 1 d . . . . . H34 H 0.574597 0.811076 0.752267 0.094 Uiso 1 1 calc GR . . . . N13 N 0.7310(4) 1.1365(2) 0.3437(2) 0.0469(8) Uani 1 1 d . . . . . H13A H 0.690666 1.162290 0.293802 0.056 Uiso 1 1 calc R . . . . H13B H 0.787677 1.182623 0.360408 0.056 Uiso 1 1 calc R . . . . C11 C 0.7061(4) 1.0264(3) 0.3944(2) 0.0344(8) Uani 1 1 d . . . . . C23 C 0.3958(4) 0.6768(3) 0.4601(2) 0.0296(7) Uani 1 1 d . . . . . C24 C 0.2905(4) 0.5934(3) 0.4483(2) 0.0305(7) Uani 1 1 d . . . . . C22 C 0.4110(4) 0.6316(3) 0.5556(2) 0.0297(7) Uani 1 1 d . . . . . C8 C 0.4589(4) 0.7895(3) 0.3974(2) 0.0289(7) Uani 1 1 d . . . . . C2 C 0.3836(4) 0.8449(3) 0.3143(2) 0.0307(7) Uani 1 1 d . . . . . C7 C 0.2185(4) 0.8827(3) 0.3319(3) 0.0382(8) Uani 1 1 d . . . . . H7 H 0.155732 0.872862 0.395153 0.046 Uiso 1 1 calc R . . . . C15 C 0.2665(4) 0.4600(3) 0.6929(2) 0.0340(7) Uani 1 1 d . . . . . C27 C 0.2403(5) 0.5885(3) 0.3592(3) 0.0429(9) Uani 1 1 d . . . . . H27A H 0.340815 0.585526 0.309994 0.064 Uiso 1 1 calc GR . . . . H27B H 0.180496 0.656125 0.336019 0.064 Uiso 1 1 calc GR . . . . H27C H 0.167448 0.520687 0.374744 0.064 Uiso 1 1 calc GR . . . . C31 C 0.8900(5) 0.7155(3) 0.6904(3) 0.0442(9) Uani 1 1 d . . . . . C5 C 0.2395(6) 0.9465(3) 0.1639(3) 0.0493(10) Uani 1 1 d . . . . . C3 C 0.4731(5) 0.8568(3) 0.2201(3) 0.0443(9) Uani 1 1 d . . . . . H3 H 0.582636 0.830184 0.207646 0.053 Uiso 1 1 calc R . . . . C6 C 0.1477(5) 0.9346(3) 0.2564(3) 0.0471(9) Uani 1 1 d . . . . . H6 H 0.038154 0.961311 0.268207 0.056 Uiso 1 1 calc R . . . . C4 C 0.4007(6) 0.9080(4) 0.1441(3) 0.0546(11) Uani 1 1 d . . . . . H4 H 0.460749 0.916020 0.080644 0.066 Uiso 1 1 calc R . . . . C16 C 0.1600(5) 0.3625(4) 0.7202(3) 0.0537(10) Uani 1 1 d . . . . . H16 H 0.121370 0.341387 0.673702 0.064 Uiso 1 1 calc R . . . . C20 C 0.3290(7) 0.4867(4) 0.7629(3) 0.0629(13) Uani 1 1 d . . . . . H20 H 0.403183 0.550882 0.746481 0.075 Uiso 1 1 calc R . . . . C17 C 0.1102(6) 0.2959(4) 0.8157(3) 0.0664(13) Uani 1 1 d . . . . . H17 H 0.036043 0.231536 0.833171 0.080 Uiso 1 1 calc R . . . . C18 C 0.1680(7) 0.3232(4) 0.8843(3) 0.0666(13) Uani 1 1 d . . . . . H18 H 0.132730 0.279173 0.948927 0.080 Uiso 1 1 calc R . . . . C33 C 0.9009(7) 0.6895(6) 0.7938(3) 0.0947(19) Uani 1 1 d . . . . . H33A H 0.868775 0.755540 0.815882 0.142 Uiso 1 1 calc GR . . . . H33B H 1.015700 0.671987 0.797378 0.142 Uiso 1 1 calc GR . . . . H33C H 0.825053 0.624319 0.833776 0.142 Uiso 1 1 calc GR . . . . C19 C 0.2791(8) 0.4166(4) 0.8565(3) 0.0798(16) Uani 1 1 d . . . . . C35 C 0.4519(7) 0.7890(5) 0.8792(4) 0.0831(16) Uani 1 1 d . . . . . H35A H 0.522411 0.825657 0.907045 0.100 Uiso 1 1 calc R . . . . H35B H 0.477996 0.708052 0.892515 0.100 Uiso 1 1 calc R . . . . C36 C 0.2779(10) 0.7973(9) 0.9237(5) 0.157(4) Uani 1 1 d . . . . . H36A H 0.207632 0.757138 0.899083 0.235 Uiso 1 1 calc GR . . . . H36B H 0.250828 0.877188 0.909727 0.235 Uiso 1 1 calc GR . . . . H36C H 0.257250 0.763194 0.992364 0.235 Uiso 1 1 calc GR . . . . 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 Zn1 0.0319(2) 0.0367(2) 0.0334(2) -0.01000(17) -0.01195(17) -0.00109(16) S12 0.0568(6) 0.0368(5) 0.0535(6) -0.0140(4) -0.0312(5) -0.0010(4) Cl14 0.1021(11) 0.0897(9) 0.0649(8) 0.0060(7) -0.0569(8) 0.0042(8) Cl28 0.384(4) 0.1639(19) 0.0559(9) 0.0291(10) -0.0948(16) -0.159(2) O26 0.0383(13) 0.0407(13) 0.0315(12) -0.0055(10) -0.0142(11) -0.0082(10) O29 0.0354(14) 0.0362(13) 0.0427(14) -0.0126(11) -0.0068(11) -0.0010(10) O32 0.0381(14) 0.0660(17) 0.0365(14) -0.0132(13) -0.0144(12) 0.0005(13) O30 0.0392(16) 0.074(2) 0.0528(17) -0.0237(15) -0.0171(14) 0.0050(14) N9 0.0316(15) 0.0301(14) 0.0316(15) -0.0052(12) -0.0090(12) -0.0046(11) N10 0.0379(16) 0.0339(15) 0.0340(16) -0.0034(12) -0.0141(13) -0.0068(12) N21 0.0307(15) 0.0316(14) 0.0322(15) -0.0086(12) -0.0115(12) 0.0008(11) N25 0.0324(15) 0.0336(15) 0.0355(16) -0.0106(13) -0.0118(12) -0.0028(12) O34 0.059(2) 0.079(2) 0.0463(17) -0.0131(16) -0.0166(15) 0.0170(16) N13 0.053(2) 0.0332(16) 0.057(2) -0.0061(15) -0.0259(17) -0.0070(14) C11 0.0286(17) 0.0319(18) 0.042(2) -0.0123(15) -0.0060(15) 0.0021(14) C23 0.0303(17) 0.0306(16) 0.0275(17) -0.0072(14) -0.0080(13) -0.0017(13) C24 0.0293(17) 0.0308(17) 0.0321(17) -0.0088(14) -0.0095(14) -0.0001(13) C22 0.0260(16) 0.0315(17) 0.0330(18) -0.0102(14) -0.0096(14) 0.0009(13) C8 0.0281(17) 0.0328(17) 0.0237(16) -0.0057(13) -0.0059(13) -0.0006(13) C2 0.0342(18) 0.0288(16) 0.0309(17) -0.0071(14) -0.0132(14) -0.0049(13) C7 0.0352(19) 0.046(2) 0.0356(19) -0.0130(16) -0.0108(15) -0.0004(16) C15 0.0287(17) 0.0353(18) 0.0316(18) -0.0028(15) -0.0048(14) 0.0006(14) C27 0.051(2) 0.044(2) 0.037(2) -0.0100(17) -0.0177(17) -0.0066(17) C31 0.044(2) 0.051(2) 0.038(2) -0.0051(18) -0.0192(18) -0.0036(18) C5 0.063(3) 0.046(2) 0.041(2) -0.0013(18) -0.030(2) -0.0056(19) C3 0.035(2) 0.061(2) 0.033(2) -0.0091(18) -0.0062(16) 0.0014(17) C6 0.042(2) 0.050(2) 0.053(2) -0.0137(19) -0.0220(19) 0.0082(18) C4 0.059(3) 0.070(3) 0.031(2) -0.0077(19) -0.0124(19) -0.001(2) C16 0.050(2) 0.061(3) 0.044(2) -0.002(2) -0.0156(19) -0.016(2) C20 0.098(4) 0.051(2) 0.034(2) 0.0012(19) -0.021(2) -0.025(2) C17 0.064(3) 0.065(3) 0.051(3) 0.008(2) -0.009(2) -0.028(2) C18 0.086(4) 0.061(3) 0.037(2) 0.004(2) -0.009(2) -0.013(3) C33 0.066(3) 0.166(6) 0.048(3) -0.012(3) -0.030(3) 0.005(4) C19 0.133(5) 0.063(3) 0.040(3) -0.002(2) -0.030(3) -0.027(3) C35 0.083(4) 0.101(4) 0.053(3) -0.008(3) -0.011(3) 0.000(3) C36 0.098(6) 0.267(11) 0.087(5) -0.056(6) 0.012(4) 0.009(6) _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 Zn1 S12 2.3293(10) . ? Zn1 O26 1.977(2) . ? Zn1 O29 2.010(2) . ? Zn1 O32 2.090(2) . ? Zn1 N9 2.198(3) . ? S12 C11 1.695(3) . ? Cl14 C5 1.747(4) . ? Cl28 C19 1.740(5) . ? O26 C22 1.287(4) . ? O32 C31 1.271(4) . ? O30 C31 1.232(5) . ? N9 N10 1.384(4) . ? N9 C8 1.305(4) . ? N10 C11 1.347(4) . ? N21 N25 1.393(3) . ? N21 C22 1.367(4) . ? N21 C15 1.415(4) . ? N25 C24 1.317(4) . ? O34 C35 1.411(5) . ? N13 C11 1.318(4) . ? C23 C24 1.418(4) . ? C23 C22 1.406(4) . ? C23 C8 1.431(4) . ? C24 C27 1.505(4) . ? C8 C2 1.494(4) . ? C2 C7 1.390(5) . ? C2 C3 1.381(5) . ? C7 C6 1.372(5) . ? C15 C16 1.379(5) . ? C15 C20 1.389(5) . ? C31 C33 1.508(5) . ? C5 C6 1.365(6) . ? C5 C4 1.367(6) . ? C3 C4 1.385(5) . ? C16 C17 1.380(6) . ? C20 C19 1.371(6) . ? C17 C18 1.354(6) . ? C18 C19 1.361(7) . ? C35 C36 1.416(8) . ? 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 O26 Zn1 S12 145.25(8) . . ? O26 Zn1 O29 107.39(10) . . ? O26 Zn1 O32 87.18(10) . . ? O26 Zn1 N9 86.48(9) . . ? O29 Zn1 S12 107.01(7) . . ? O29 Zn1 O32 95.93(10) . . ? O29 Zn1 N9 100.82(10) . . ? O32 Zn1 S12 94.09(8) . . ? O32 Zn1 N9 163.19(10) . . ? N9 Zn1 S12 82.43(7) . . ? C11 S12 Zn1 99.24(12) . . ? C22 O26 Zn1 122.7(2) . . ? C31 O32 Zn1 123.8(2) . . ? N10 N9 Zn1 114.31(19) . . ? C8 N9 Zn1 127.6(2) . . ? C8 N9 N10 117.9(3) . . ? C11 N10 N9 120.3(3) . . ? N25 N21 C15 119.6(3) . . ? C22 N21 N25 110.8(3) . . ? C22 N21 C15 129.2(3) . . ? C24 N25 N21 105.7(3) . . ? N10 C11 S12 123.2(3) . . ? N13 C11 S12 119.7(3) . . ? N13 C11 N10 117.0(3) . . ? C24 C23 C8 130.2(3) . . ? C22 C23 C24 104.6(3) . . ? C22 C23 C8 124.8(3) . . ? N25 C24 C23 112.1(3) . . ? N25 C24 C27 118.2(3) . . ? C23 C24 C27 129.6(3) . . ? O26 C22 N21 122.6(3) . . ? O26 C22 C23 130.6(3) . . ? N21 C22 C23 106.7(3) . . ? N9 C8 C23 118.7(3) . . ? N9 C8 C2 121.6(3) . . ? C23 C8 C2 119.6(3) . . ? C7 C2 C8 119.5(3) . . ? C3 C2 C8 121.4(3) . . ? C3 C2 C7 119.1(3) . . ? C6 C7 C2 120.3(3) . . ? C16 C15 N21 120.7(3) . . ? C16 C15 C20 118.6(3) . . ? C20 C15 N21 120.7(3) . . ? O32 C31 C33 115.7(4) . . ? O30 C31 O32 124.7(3) . . ? O30 C31 C33 119.5(4) . . ? C6 C5 Cl14 119.0(3) . . ? C6 C5 C4 121.8(3) . . ? C4 C5 Cl14 119.2(3) . . ? C2 C3 C4 120.5(4) . . ? C5 C6 C7 119.4(4) . . ? C5 C4 C3 118.9(4) . . ? C15 C16 C17 120.6(4) . . ? C19 C20 C15 118.7(4) . . ? C18 C17 C16 120.9(4) . . ? C17 C18 C19 118.4(4) . . ? C20 C19 Cl28 117.9(4) . . ? C18 C19 Cl28 119.3(4) . . ? C18 C19 C20 122.8(4) . . ? O34 C35 C36 112.4(5) . . ? _shelx_res_file ; TITL exp_1434_a.res in P-1 exp_1434.res created by SHELXL-2018/3 at 14:10:13 on 25-Mar-2019 REM Old TITL exp_1434_a.res in P-1 REM SHELXT solution in P-1: R1 0.167, Rweak 0.014, Alpha 0.092 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C22 Cl28 N5 O6 S Zn CELL 0.71073 8.103 12.122 14.9628 72.777 75.541 88.486 ZERR 2 0.0007 0.001 0.0012 0.007 0.007 0.007 LATT 1 SFAC C H Cl N O S Zn UNIT 44 50 4 10 10 2 2 L.S. 50 PLAN 4 SIZE 0.3 0.2 0.2 TEMP -0.15 BOND list 4 fmap 2 acta REM REM REM WGHT 0.049700 0.761700 FVAR 0.54081 ZN1 7 0.692921 0.782553 0.539670 11.00000 0.03185 0.03671 = 0.03341 -0.01000 -0.01195 -0.00109 S12 6 0.787853 0.975922 0.491898 11.00000 0.05685 0.03684 = 0.05349 -0.01402 -0.03118 -0.00104 CL14 3 0.149102 1.014124 0.068265 11.00000 0.10208 0.08970 = 0.06485 0.00599 -0.05686 0.00418 CL28 3 0.364362 0.448789 0.942208 11.00000 0.38357 0.16387 = 0.05588 0.02910 -0.09482 -0.15899 O26 5 0.493672 0.671667 0.603319 11.00000 0.03834 0.04068 = 0.03154 -0.00549 -0.01421 -0.00822 O29 5 0.886079 0.696534 0.482511 11.00000 0.03543 0.03619 = 0.04270 -0.01265 -0.00676 -0.00099 AFIX 7 H29A 2 0.850239 0.628534 0.484780 11.00000 -1.50000 H29B 2 0.958599 0.680783 0.518172 11.00000 -1.50000 AFIX 0 O32 5 0.745584 0.745275 0.675068 11.00000 0.03813 0.06595 = 0.03650 -0.01320 -0.01440 0.00053 O30 5 1.017671 0.708456 0.627641 11.00000 0.03921 0.07402 = 0.05276 -0.02373 -0.01708 0.00505 N9 4 0.572952 0.844632 0.418490 11.00000 0.03164 0.03006 = 0.03161 -0.00515 -0.00905 -0.00461 N10 4 0.616473 0.958820 0.364339 11.00000 0.03787 0.03386 = 0.03398 -0.00345 -0.01413 -0.00681 AFIX 43 H10 2 0.586114 0.986755 0.311271 11.00000 -1.20000 AFIX 0 N21 4 0.312576 0.530697 0.595586 11.00000 0.03065 0.03164 = 0.03217 -0.00858 -0.01148 0.00085 N25 4 0.239194 0.506730 0.528123 11.00000 0.03240 0.03356 = 0.03554 -0.01063 -0.01181 -0.00284 O34 5 0.492347 0.841479 0.778125 11.00000 0.05871 0.07950 = 0.04631 -0.01314 -0.01662 0.01699 AFIX 147 H34 2 0.574597 0.811076 0.752267 11.00000 -1.50000 AFIX 0 N13 4 0.731049 1.136522 0.343656 11.00000 0.05290 0.03325 = 0.05693 -0.00607 -0.02590 -0.00704 AFIX 93 H13A 2 0.690666 1.162290 0.293802 11.00000 -1.20000 H13B 2 0.787677 1.182623 0.360408 11.00000 -1.20000 AFIX 0 C11 1 0.706145 1.026352 0.394401 11.00000 0.02860 0.03190 = 0.04180 -0.01230 -0.00599 0.00207 C23 1 0.395843 0.676821 0.460139 11.00000 0.03031 0.03063 = 0.02748 -0.00716 -0.00797 -0.00167 C24 1 0.290510 0.593381 0.448284 11.00000 0.02932 0.03078 = 0.03209 -0.00877 -0.00945 -0.00007 C22 1 0.411006 0.631591 0.555625 11.00000 0.02600 0.03150 = 0.03303 -0.01017 -0.00960 0.00090 C8 1 0.458892 0.789531 0.397395 11.00000 0.02814 0.03281 = 0.02367 -0.00568 -0.00594 -0.00064 C2 1 0.383615 0.844918 0.314269 11.00000 0.03417 0.02876 = 0.03093 -0.00710 -0.01318 -0.00490 C7 1 0.218532 0.882737 0.331890 11.00000 0.03518 0.04564 = 0.03558 -0.01297 -0.01085 -0.00038 AFIX 43 H7 2 0.155732 0.872862 0.395153 11.00000 -1.20000 AFIX 0 C15 1 0.266538 0.459998 0.692915 11.00000 0.02870 0.03530 = 0.03158 -0.00278 -0.00481 0.00063 C27 1 0.240268 0.588487 0.359194 11.00000 0.05060 0.04415 = 0.03676 -0.00995 -0.01775 -0.00661 AFIX 137 H27A 2 0.340815 0.585526 0.309994 11.00000 -1.50000 H27B 2 0.180496 0.656125 0.336019 11.00000 -1.50000 H27C 2 0.167448 0.520687 0.374744 11.00000 -1.50000 AFIX 0 C31 1 0.889991 0.715510 0.690435 11.00000 0.04385 0.05078 = 0.03780 -0.00514 -0.01924 -0.00361 C5 1 0.239544 0.946548 0.163884 11.00000 0.06350 0.04592 = 0.04084 -0.00130 -0.03036 -0.00561 C3 1 0.473053 0.856771 0.220116 11.00000 0.03517 0.06065 = 0.03257 -0.00911 -0.00623 0.00142 AFIX 43 H3 2 0.582636 0.830184 0.207646 11.00000 -1.20000 AFIX 0 C6 1 0.147726 0.934574 0.256418 11.00000 0.04160 0.05033 = 0.05337 -0.01374 -0.02199 0.00822 AFIX 43 H6 2 0.038154 0.961311 0.268207 11.00000 -1.20000 AFIX 0 C4 1 0.400673 0.907998 0.144098 11.00000 0.05939 0.06972 = 0.03059 -0.00769 -0.01242 -0.00054 AFIX 43 H4 2 0.460749 0.916020 0.080644 11.00000 -1.20000 AFIX 0 C16 1 0.160019 0.362491 0.720156 11.00000 0.04976 0.06077 = 0.04439 -0.00198 -0.01562 -0.01621 AFIX 43 H16 2 0.121370 0.341387 0.673702 11.00000 -1.20000 AFIX 0 C20 1 0.328984 0.486709 0.762864 11.00000 0.09800 0.05124 = 0.03436 0.00118 -0.02144 -0.02459 AFIX 43 H20 2 0.403183 0.550882 0.746481 11.00000 -1.20000 AFIX 0 C17 1 0.110248 0.295944 0.815702 11.00000 0.06433 0.06484 = 0.05130 0.00838 -0.00901 -0.02753 AFIX 43 H17 2 0.036043 0.231536 0.833171 11.00000 -1.20000 AFIX 0 C18 1 0.168030 0.323190 0.884350 11.00000 0.08630 0.06082 = 0.03733 0.00389 -0.00906 -0.01284 AFIX 43 H18 2 0.132730 0.279173 0.948927 11.00000 -1.20000 AFIX 0 C33 1 0.900868 0.689473 0.793758 11.00000 0.06563 0.16588 = 0.04815 -0.01227 -0.03023 0.00494 AFIX 137 H33A 2 0.868775 0.755540 0.815882 11.00000 -1.50000 H33B 2 1.015700 0.671987 0.797378 11.00000 -1.50000 H33C 2 0.825053 0.624319 0.833776 11.00000 -1.50000 AFIX 0 C19 1 0.279062 0.416594 0.856523 11.00000 0.13339 0.06348 = 0.04026 -0.00228 -0.03038 -0.02675 C35 1 0.451862 0.788965 0.879171 11.00000 0.08318 0.10067 = 0.05256 -0.00848 -0.01120 0.00014 AFIX 23 H35A 2 0.522411 0.825657 0.907045 11.00000 -1.20000 H35B 2 0.477996 0.708052 0.892515 11.00000 -1.20000 AFIX 0 C36 1 0.277893 0.797291 0.923667 11.00000 0.09754 0.26711 = 0.08741 -0.05562 0.01230 0.00909 AFIX 137 H36A 2 0.207632 0.757138 0.899083 11.00000 -1.50000 H36B 2 0.250828 0.877188 0.909727 11.00000 -1.50000 H36C 2 0.257250 0.763194 0.992364 11.00000 -1.50000 AFIX 0 HKLF 4 REM exp_1434_a.res in P-1 REM wR2 = 0.1231, GooF = S = 1.026, Restrained GooF = 1.026 for all data REM R1 = 0.0484 for 4119 Fo > 4sig(Fo) and 0.0698 for all 5415 data REM 330 parameters refined using 0 restraints END WGHT 0.0497 0.7617 REM Highest difference peak 0.943, deepest hole -0.842, 1-sigma level 0.072 Q1 1 0.2065 0.4926 0.9437 11.00000 0.05 0.94 Q2 1 0.2010 0.9561 0.0505 11.00000 0.05 0.43 Q3 1 0.2205 1.0665 0.0682 11.00000 0.05 0.39 Q4 1 0.4554 0.7609 0.7900 11.00000 0.05 0.29 ; _shelx_res_checksum 53531 _shelx_hkl_file ; 0 0 3 499.80 11.66 0 0 4 3.60 1.35 0 0 -5 509.75 14.33 0 0 5 542.08 15.04 0 0 6 1.85 1.57 0 0 7 586.21 18.29 0 0 8 177.98 10.22 0 0 9 0.49 1.48 0 0 10 142.73 10.29 0 0 11 14.31 3.95 0 0 12 137.12 11.03 0 0 13 255.03 15.93 0 0 14 44.96 6.94 0 0 15 105.82 11.10 0 0 16 1.85 2.67 0 0 17 15.99 5.24 0 0 18 2.35 3.56 0 -1 17 59.33 9.34 0 -1 16 35.09 7.41 0 -1 15 21.25 5.88 0 -1 14 86.64 10.23 0 -1 13 4.06 2.85 0 -1 12 66.80 8.12 0 -1 11 21.62 4.89 0 -1 10 1.11 1.97 0 -1 9 28.81 4.77 0 -1 8 228.78 12.59 0 -1 7 10.46 2.86 0 -1 6 4.83 1.99 0 -1 5 29.58 3.84 0 -1 5 28.17 1.58 0 -1 4 109.62 3.28 0 -1 4 124.11 6.92 0 -1 3 76.42 2.68 0 -1 3 85.21 5.03 0 -1 2 435.25 7.56 0 -1 2 448.84 10.65 0 1 3 587.20 10.64 0 -1 -3 595.82 11.10 0 1 4 61.27 3.66 0 -1 -4 58.83 3.74 0 1 5 466.57 12.28 0 1 5 460.91 8.62 0 -1 -5 445.87 12.39 0 1 6 251.09 9.72 0 -1 -6 246.28 9.68 0 1 6 252.12 6.00 0 1 7 693.02 18.37 0 1 7 675.87 11.15 0 1 8 917.73 23.09 0 1 8 902.84 13.09 0 1 9 83.31 7.00 0 1 10 43.06 5.39 0 1 11 62.33 6.83 0 1 12 106.59 9.53 0 1 13 4.88 2.40 0 1 14 0.34 2.31 0 1 15 31.87 6.16 0 1 16 53.29 8.02 0 1 17 -0.33 2.89 0 1 18 9.12 4.03 0 -2 17 -0.49 3.11 0 -2 16 27.71 6.87 0 -2 15 64.16 9.65 0 -2 14 145.82 13.60 0 -2 13 169.79 14.06 0 -2 12 213.97 15.14 0 -2 11 182.76 13.34 0 -2 10 92.29 9.38 0 -2 9 298.89 15.81 0 -2 8 94.05 8.44 0 -2 8 77.03 3.05 0 -2 7 5.70 2.80 0 -2 7 3.82 0.84 0 -2 6 496.03 10.29 0 -2 6 521.63 18.51 0 -2 5 175.67 9.71 0 -2 5 167.59 5.64 0 -2 4 182.50 5.94 0 -2 4 178.51 9.11 0 -2 3 619.71 12.21 0 -2 3 644.74 16.38 0 -2 2 657.89 12.68 0 -2 2 673.18 14.98 0 2 -2 678.74 12.52 0 2 -1 1072.75 17.03 0 -2 1 1061.77 17.83 0 -2 0 49.71 2.47 0 -2 -1 1098.19 13.86 0 2 1 1107.93 17.89 0 2 2 185.78 6.17 0 -2 -3 6.91 0.84 0 2 3 5.83 0.79 0 2 4 109.07 4.04 0 -2 -4 109.56 4.70 0 -2 -4 109.60 4.29 0 2 4 98.98 4.57 0 -2 -5 660.30 14.22 0 2 5 684.14 13.61 0 -2 -5 692.52 14.25 0 2 6 52.08 3.82 0 -2 -6 60.61 4.33 0 2 7 1005.20 21.23 0 2 7 995.86 17.71 0 2 8 840.97 20.43 0 2 8 802.90 15.23 0 2 9 1856.48 35.44 0 2 9 1860.15 26.50 0 2 10 104.54 4.34 0 2 10 107.08 7.96 0 2 11 276.50 13.71 0 2 12 174.77 11.44 0 2 13 7.70 2.77 0 2 14 202.96 13.57 0 2 15 20.67 4.77 0 2 16 29.65 5.96 0 2 17 0.41 2.50 0 2 18 17.94 5.70 0 2 19 2.04 3.44 0 -3 16 1.35 3.78 0 -3 15 4.52 3.74 0 -3 14 15.08 5.67 0 -3 13 6.76 3.87 0 -3 12 93.17 10.31 0 -3 11 19.76 4.87 0 -3 10 183.48 13.59 0 -3 9 1015.29 31.92 0 -3 8 465.13 11.06 0 -3 8 523.55 21.23 0 -3 7 823.43 16.41 0 -3 7 879.41 27.07 0 -3 6 700.24 15.13 0 -3 6 724.56 23.57 0 -3 5 229.47 12.07 0 -3 5 230.34 8.14 0 -3 4 111.79 7.74 0 -3 4 115.45 5.71 0 3 -3 491.02 12.01 0 -3 3 498.11 15.23 0 -3 3 482.67 12.42 0 3 -2 579.58 13.22 0 -3 2 575.13 15.01 0 -3 2 548.20 13.42 0 3 -1 2394.01 34.05 0 -3 1 2345.68 34.35 0 3 0 22.88 2.50 0 -3 0 19.42 1.95 0 -3 -1 2706.48 32.82 0 3 1 2665.04 32.55 0 3 1 2777.75 38.46 0 3 2 13.84 2.12 0 -3 -2 13.64 1.02 0 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3 2.87 2.65 8 -1 4 -0.51 2.26 8 -1 5 70.92 7.88 8 -1 6 66.93 7.90 8 -1 7 88.63 8.98 8 -1 8 42.92 6.37 8 -1 9 57.40 7.67 8 -1 10 65.20 8.22 8 -1 11 6.42 3.47 8 -1 12 14.67 4.71 8 -1 13 23.91 5.92 -8 0 7 6.44 3.94 -8 0 6 3.55 3.03 -8 0 5 16.22 4.77 -8 0 4 31.73 6.08 -8 0 3 48.42 7.28 -8 0 2 29.88 5.67 8 0 0 11.48 4.00 8 0 1 96.54 9.57 8 0 2 263.51 15.39 8 0 3 65.30 7.68 8 0 4 -0.44 2.40 8 0 5 82.42 8.58 8 0 6 153.75 11.81 8 0 7 131.75 10.90 8 0 8 42.92 6.53 8 0 9 83.60 9.02 8 0 10 84.79 9.26 8 0 11 26.31 5.67 8 0 12 84.17 9.80 8 0 13 15.16 4.63 8 0 14 37.30 7.30 -8 -1 8 20.53 5.62 -8 -1 7 31.44 7.05 -8 -1 6 18.62 5.60 -8 -1 5 17.35 5.33 -8 -1 4 34.92 6.79 -8 -1 3 8.79 3.82 -8 -1 2 -1.42 2.77 8 1 1 7.91 3.23 8 1 2 67.88 7.96 8 1 3 62.91 7.83 8 1 4 180.95 12.77 8 1 5 75.52 8.20 8 1 6 81.67 8.75 8 1 7 73.21 8.55 8 1 8 97.92 9.39 8 1 9 67.96 8.17 8 1 10 24.63 5.17 8 1 11 16.13 4.56 8 1 12 34.21 6.64 8 1 13 4.15 3.77 8 1 14 61.38 8.84 -8 -2 8 -0.50 2.96 -8 -2 7 11.29 4.96 -8 -2 6 2.73 2.72 -8 -2 5 16.96 5.17 -8 -2 4 12.94 4.93 -8 -2 3 8.14 3.78 -8 -2 2 32.10 6.28 -8 -2 1 2.39 2.38 8 2 1 0.83 2.53 8 2 2 -1.57 2.56 8 2 3 3.80 3.29 8 2 4 -1.83 2.44 8 2 5 50.70 7.07 8 2 6 27.76 5.38 8 2 7 52.21 7.22 8 2 8 -3.19 2.86 8 2 9 5.92 2.60 8 2 10 69.88 8.38 8 2 11 138.22 12.01 8 2 12 7.21 3.57 8 2 13 12.20 4.45 8 2 14 24.56 6.11 -8 -3 6 41.68 8.45 -8 -3 5 61.40 9.51 -8 -3 4 19.63 5.58 -8 -3 3 -0.20 3.32 -8 -3 2 76.18 9.83 -8 -3 1 113.83 11.20 -8 -3 0 68.59 8.82 8 3 2 80.35 9.30 8 3 3 153.03 12.68 8 3 4 58.27 7.97 8 3 5 75.75 8.89 8 3 6 11.45 3.86 8 3 7 26.54 5.42 8 3 8 91.22 9.45 8 3 9 8.20 3.04 8 3 10 0.29 2.28 8 3 11 18.23 4.78 8 3 12 -2.38 3.50 8 3 13 2.62 2.70 8 3 14 7.58 3.76 -8 -4 5 20.39 6.16 -8 -4 4 7.21 4.27 -8 -4 3 6.79 4.10 -8 -4 2 15.98 5.04 -8 -4 1 10.35 4.61 -8 -4 0 2.39 2.89 -8 -4 -1 13.64 4.52 8 4 2 4.83 2.97 8 4 3 20.20 5.06 8 4 4 2.61 3.18 8 4 5 96.15 10.11 8 4 6 109.17 10.74 8 4 7 111.24 10.69 8 4 8 123.37 11.24 8 4 9 57.08 7.77 8 4 10 53.09 7.72 8 4 11 43.92 6.94 8 4 12 29.63 6.41 8 4 13 7.47 3.76 8 4 14 34.71 6.87 8 4 15 3.42 3.74 -8 -5 4 13.41 5.39 -8 -5 3 0.48 3.45 -8 -5 2 18.63 5.49 -8 -5 1 38.93 7.53 -8 -5 0 96.54 10.96 -8 -5 -1 140.94 12.92 8 5 3 104.72 11.18 8 5 4 118.44 11.40 8 5 5 32.59 6.35 8 5 6 2.90 2.72 8 5 7 67.44 8.82 8 5 8 149.63 12.54 8 5 9 10.51 3.79 8 5 10 29.64 6.21 8 5 11 75.51 9.45 8 5 12 105.98 10.76 8 5 13 102.29 11.05 8 5 14 95.95 10.70 8 5 15 47.13 7.98 -8 -6 2 37.28 7.69 -8 -6 1 12.23 4.58 -8 -6 0 0.03 3.11 -8 -6 -1 -6.60 4.26 -8 -6 -2 1.99 2.60 8 6 4 -0.44 2.92 8 6 5 1.24 2.44 8 6 6 48.69 7.96 8 6 7 6.97 2.93 8 6 8 36.34 6.73 8 6 9 67.45 8.89 8 6 10 3.72 3.07 8 6 11 1.27 3.15 8 6 12 39.85 7.04 8 6 13 0.50 2.83 8 6 14 11.27 3.94 -8 -7 1 83.23 10.92 -8 -7 0 84.46 10.87 -8 -7 -1 5.95 3.07 -8 -7 -2 6.70 4.36 -8 -7 -3 27.29 6.64 8 7 5 75.44 9.77 8 7 6 26.67 6.40 8 7 7 9.25 3.88 8 7 8 4.18 3.57 8 7 9 26.09 5.61 8 7 10 -0.83 2.41 8 7 11 4.15 2.84 8 7 12 31.19 6.53 8 7 13 26.31 5.85 8 7 14 11.49 4.22 -8 -8 -1 18.96 6.06 -8 -8 -2 14.42 5.38 -8 -8 -3 22.15 5.62 -8 -8 -4 32.86 6.83 -8 -8 -5 145.98 13.51 8 8 6 103.56 11.37 8 8 7 52.27 8.41 8 8 8 18.85 5.40 8 8 9 -1.17 4.25 8 8 10 40.76 7.21 8 8 11 3.81 2.76 8 8 12 12.32 5.03 8 8 13 2.69 3.58 8 8 14 17.34 4.96 -8 -9 -3 -0.27 3.87 -8 -9 -4 8.09 4.58 -8 -9 -5 6.68 4.64 -8 -9 -6 9.31 4.37 8 9 7 47.78 8.32 8 9 8 114.38 12.10 8 9 9 114.70 12.11 8 9 10 110.13 11.77 8 9 11 80.56 10.32 8 9 12 54.85 8.57 8 9 13 48.73 8.29 -8 -10 -6 2.07 3.69 -8 -10 -7 2.79 4.11 8 10 9 3.83 3.71 8 10 10 14.59 5.12 8 10 11 1.93 3.22 -9 7 -2 10.72 7.57 -9 7 -3 24.07 8.78 -9 7 -4 23.87 8.30 -9 7 -5 29.62 8.72 -9 7 -6 7.10 4.76 -9 7 -7 9.85 4.76 9 -6 6 -1.97 2.93 -9 6 -6 -8.71 6.88 9 -6 7 0.31 3.07 -9 6 -7 -1.44 5.69 9 -6 8 -5.74 3.90 -9 6 -8 -5.97 4.79 9 -6 9 0.31 2.90 9 -5 3 20.12 4.34 9 -5 4 56.99 7.34 9 -5 5 36.74 6.32 9 -5 6 25.12 5.29 9 -5 7 -2.88 3.41 9 -5 8 1.51 2.49 9 -5 9 2.58 2.59 9 -5 10 36.58 6.57 9 -4 1 19.14 4.50 9 -4 2 18.94 4.55 9 -4 3 24.73 5.46 9 -4 4 2.59 2.02 9 -4 5 3.39 3.05 9 -4 6 2.06 3.05 9 -4 7 3.11 2.48 9 -4 8 23.54 5.28 9 -4 9 67.65 8.81 9 -4 10 3.66 3.07 9 -3 0 22.30 5.01 9 -3 1 23.84 5.20 9 -3 2 14.14 4.00 9 -3 3 41.90 6.30 9 -3 4 26.62 5.32 9 -3 5 43.23 6.68 9 -3 6 98.84 9.98 9 -3 7 51.10 7.33 9 -3 8 15.54 4.16 9 -3 9 3.71 3.00 9 -3 10 10.87 4.40 9 -3 11 4.76 3.21 -9 2 3 30.53 5.81 -9 2 2 13.31 4.07 9 -2 0 53.07 7.48 9 -2 1 2.26 2.20 9 -2 2 1.30 2.48 9 -2 3 15.89 4.60 9 -2 4 29.93 5.94 9 -2 5 70.05 8.43 9 -2 6 60.51 8.22 9 -2 7 53.79 7.44 9 -2 8 110.76 10.81 9 -2 9 46.15 7.24 9 -2 10 83.83 9.89 9 -2 11 12.22 4.45 -9 1 4 1.41 3.00 -9 1 3 8.53 3.35 -9 1 2 11.00 4.04 9 -1 0 49.88 7.77 9 -1 1 11.06 3.73 9 -1 2 8.28 3.86 9 -1 3 3.50 2.71 9 -1 4 0.21 2.26 9 -1 5 24.01 5.39 9 -1 6 3.22 2.91 9 -1 7 10.43 2.96 9 -1 8 -0.93 2.49 9 -1 9 1.56 2.66 9 -1 10 50.23 7.69 9 -1 11 20.17 5.54 -9 0 5 14.42 5.36 -9 0 4 21.28 5.63 -9 0 3 23.52 5.87 -9 0 2 14.72 4.68 -9 0 1 -0.11 2.61 9 0 1 5.54 3.26 9 0 2 -4.31 3.11 9 0 3 -1.14 3.32 9 0 4 5.20 3.59 9 0 5 23.89 5.57 9 0 6 30.50 5.85 9 0 7 38.21 6.78 9 0 8 33.68 6.36 9 0 9 40.89 6.94 9 0 10 -3.72 2.65 9 0 11 4.68 3.07 9 0 12 25.20 6.09 -9 -1 6 -0.32 3.32 -9 -1 5 -3.20 3.77 -9 -1 4 12.19 4.89 -9 -1 3 43.14 7.73 -9 -1 2 44.37 7.94 -9 -1 1 27.69 5.80 9 1 1 96.53 10.75 9 1 2 32.51 6.44 9 1 3 23.46 5.50 9 1 4 6.79 3.49 9 1 5 13.98 4.58 9 1 6 16.12 4.84 9 1 7 0.74 2.46 9 1 8 -0.87 2.36 9 1 9 5.75 2.86 9 1 10 3.72 3.37 9 1 11 -0.11 2.95 9 1 12 -0.80 2.99 -9 -2 5 3.03 3.54 -9 -2 4 1.00 2.96 -9 -2 3 -0.73 3.20 -9 -2 2 0.53 3.01 -9 -2 1 14.82 5.01 -9 -2 0 19.65 5.60 9 2 2 27.43 6.12 9 2 3 149.82 13.16 9 2 4 176.51 14.07 9 2 5 79.03 9.42 9 2 6 9.02 3.96 9 2 7 7.49 3.72 9 2 8 11.47 4.05 9 2 9 13.62 4.34 9 2 10 55.08 8.26 9 2 11 11.75 3.97 9 2 12 22.25 5.62 -9 -3 3 16.77 5.32 -9 -3 2 44.67 8.24 -9 -3 1 47.64 8.31 -9 -3 0 55.57 8.68 9 3 2 70.63 9.39 9 3 3 0.97 2.98 9 3 4 13.64 4.76 9 3 5 87.96 10.50 9 3 6 231.49 16.29 9 3 7 153.59 13.12 9 3 8 57.04 8.34 9 3 9 69.06 8.97 9 3 10 145.41 12.99 9 3 11 76.94 9.82 9 3 12 135.27 12.97 -9 -4 2 2.43 4.07 -9 -4 1 1.01 3.22 -9 -4 0 -5.11 4.12 -9 -4 -1 0.90 3.07 9 4 3 6.63 4.29 9 4 4 19.65 4.49 9 4 5 41.88 7.21 9 4 6 35.16 6.75 9 4 7 42.06 7.36 9 4 8 4.46 3.91 9 4 9 2.56 3.06 9 4 10 12.61 4.87 9 4 11 6.38 4.24 9 4 12 17.32 5.59 -9 -5 0 1.21 3.05 -9 -5 -1 18.14 5.43 -9 -5 -2 48.88 8.47 9 5 4 -2.53 3.65 9 5 5 4.66 3.79 9 5 6 28.75 5.99 9 5 7 38.10 7.12 9 5 8 3.56 3.26 9 5 9 5.45 3.69 9 5 10 26.57 6.10 9 5 11 63.91 9.06 -9 -6 -2 48.76 8.31 -9 -6 -3 91.24 11.33 9 6 5 60.42 9.14 9 6 6 24.47 6.37 9 6 7 -0.44 3.06 9 6 8 12.20 4.77 9 6 9 -2.71 3.37 9 6 10 11.08 4.40 9 6 11 8.17 4.22 9 7 6 82.09 10.78 9 7 7 69.32 9.93 9 7 8 92.26 11.13 9 7 9 27.77 6.22 10 -5 7 5.15 3.65 10 -4 4 63.50 8.20 10 -4 5 57.77 8.02 10 -4 6 47.76 7.63 10 -4 7 29.19 6.36 10 -4 8 43.81 7.63 10 -3 2 -3.31 3.29 10 -3 3 7.02 3.94 10 -3 4 -3.86 3.88 10 -3 5 1.10 2.41 10 -3 6 3.87 3.10 10 -3 7 5.64 2.83 10 -3 8 23.03 5.69 10 -2 1 1.04 2.98 10 -2 2 7.72 3.28 10 -2 3 29.78 6.32 10 -2 4 83.55 9.82 10 -2 5 100.81 10.78 10 -2 6 30.31 6.33 10 -2 7 20.11 5.43 10 -2 8 -6.50 3.77 -10 1 2 16.13 5.26 -10 1 1 22.89 5.52 10 -1 1 6.92 3.25 10 -1 2 -2.58 3.71 10 -1 3 -1.01 3.61 10 -1 4 -5.86 3.67 10 -1 5 2.75 3.93 10 -1 6 -2.48 3.03 10 -1 7 -1.71 2.70 10 -1 8 1.31 3.01 -10 0 3 12.74 4.72 -10 0 2 26.40 6.46 -10 0 1 40.80 7.49 10 0 2 47.85 7.91 10 0 3 34.31 7.04 10 0 4 8.28 3.89 10 0 5 1.56 3.19 10 0 6 8.16 3.40 10 0 7 0.80 2.53 10 0 8 3.61 3.42 -10 -1 1 10.81 4.26 -10 -1 0 1.45 3.16 10 1 2 6.99 4.67 10 1 3 11.71 4.87 10 1 4 42.58 7.74 10 1 5 59.90 8.75 10 1 6 45.48 8.27 10 1 7 15.39 5.38 10 1 8 58.14 8.79 -10 -2 0 53.38 8.59 10 2 3 21.34 5.50 10 2 4 11.89 5.11 10 2 5 1.31 3.49 10 2 6 0.76 2.92 10 2 7 -1.57 4.09 10 2 8 23.64 6.12 10 3 3 16.25 5.42 10 3 4 18.22 5.15 10 3 5 28.92 7.06 10 3 6 19.71 5.10 10 3 7 66.87 9.61 0 0 0 0.00 0.00 TITL exp_1434 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 8.102959 12.121974 14.962813 72.7774 75.5411 88.4862 ZERR 13.00 0.000678 0.001012 0.001171 0.0072 0.0070 0.0068 LATT 1 SFAC C H N O S Cl Zn UNIT 13.00 13.00 13.00 13.00 13.00 13.00 13.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 95050 _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 ;