data_C8H28Cl2CuN6O _publ_requested_journal 'Acta Chim.Slov.' _publ_contact_author_name 'Yurii Slyvka' _publ_contact_author_address 'Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Lviv, UA-79005 Ukraine' _publ_contact_author_email ;yurii.slyvka@lnu.edu.ua ; loop_ _publ_author_name _publ_author_address 'Mykhalichko, Borys' 'Department of Physics and Chemistry of Combustion, Lviv State University of Life Safety, Lviv, UA-79007 Ukraine' 'Lavrenyuk, Helen' 'Department of Physics and Chemistry of Combustion, Lviv State University of Life Safety, Lviv, UA-79007 Ukraine' 'Olijnyk, Volodymyr' 'Faculty of Chemistry, University of Opole, Opole, PL-45052 Poland' 'Slyvka, Yurii' 'Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Lviv, UA-79005 Ukraine' 'Mykhalichko, Oleg' 'Chemistry Laboratory, Limited Liability Company "FUCHS Oil Ukraine", Lviv, UA-79000 Ukraine' 'Starodub, Yuriy' 'Department of Physics and Chemistry of Combustion, Lviv State University of Life Safety, Lviv, UA-79007 Ukraine' _audit_creation_date 2025-01-17 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _shelx_SHELXL_version_number '2019/3' _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 'C8 H26 Cu N6, 2(Cl), H2 O' _chemical_formula_sum 'C8 H28 Cl2 Cu N6 O' _chemical_formula_weight 358.80 _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' 'Cu' 'Cu' 0.3201 1.2651 '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' _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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' 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' _cell_length_a 13.5036(2) _cell_length_b 8.63870(10) _cell_length_c 13.8853(2) _cell_angle_alpha 90 _cell_angle_beta 102.184(2) _cell_angle_gamma 90 _cell_volume 1583.28(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7249 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.31 _cell_measurement_theta_min 3.00 _shelx_estimated_absorpt_T_max 0.711 _shelx_estimated_absorpt_T_min 0.429 _exptl_absorpt_coefficient_mu 1.717 _exptl_absorpt_correction_T_max 0.7252 _exptl_absorpt_correction_T_min 0.4257 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear dark-blue' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier . _exptl_crystal_colour_primary dark-blue _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 756 _exptl_crystal_size_max 0.5924 _exptl_crystal_size_mid 0.4283 _exptl_crystal_size_min 0.2133 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0166 _diffrn_reflns_av_unetI/netI 0.0167 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.931 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 12313 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.931 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.314 _diffrn_reflns_theta_min 3.002 _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.931 _diffrn_measurement_device_type Xcalibur _diffrn_measurement_method \w--scan _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 3591 _reflns_number_total 4035 _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 ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.464 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.066 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 206 _refine_ls_number_reflns 4035 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0225 _refine_ls_R_factor_gt 0.0189 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0539 _refine_ls_wR_factor_ref 0.0550 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All O(H,H) groups 2.a Free rotating group: O1(H1W,H2W) 2.b Secondary CH2 refined with riding coordinates: C1(H11C,H12C), C2(H21C,H22C), C3(H31C,H32C), C4(H41C,H42C), C5(H51C,H52C), C6(H61C,H62C), C7(H71C,H72C), C8(H81C,H82C) ; _atom_sites_solution_hydrogens mixed _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 0.76398(2) 0.61914(2) 0.56857(2) 0.01025(5) Uani 1 1 d . . . . . N1 N 0.90650(8) 0.63264(11) 0.53373(7) 0.01310(19) Uani 1 1 d . . . . . H11N H 0.9009(11) 0.6004(17) 0.4738(11) 0.018(4) Uiso 1 1 d . . . . . H12N H 0.9508(12) 0.5824(18) 0.5714(11) 0.021(4) Uiso 1 1 d . . . . . N2 N 0.77718(7) 0.85163(12) 0.57956(7) 0.01297(19) Uani 1 1 d . . . . . H21N H 0.8055(11) 0.8748(15) 0.6412(11) 0.017(4) Uiso 1 1 d . . . . . N3 N 0.61849(8) 0.65987(12) 0.58569(8) 0.0149(2) Uani 1 1 d . . . . . H31N H 0.6035(12) 0.6014(19) 0.6271(12) 0.028(4) Uiso 1 1 d . . . . . H32N H 0.5761(11) 0.6421(16) 0.5336(11) 0.013(3) Uiso 1 1 d . . . . . N4 N 0.83999(10) 0.54773(13) 0.73249(8) 0.0214(2) Uani 1 1 d . . . . . H41N H 0.9039(13) 0.5653(18) 0.7476(12) 0.023(4) Uiso 1 1 d . . . . . H42N H 0.8080(15) 0.592(2) 0.7716(15) 0.045(5) Uiso 1 1 d . . . . . N5 N 0.74786(8) 0.38443(11) 0.55823(7) 0.0126(2) Uani 1 1 d . . . . . H51N H 0.6933(12) 0.3639(16) 0.5689(10) 0.018(4) Uiso 1 1 d . . . . . N6 N 0.69666(8) 0.58477(12) 0.38898(7) 0.0152(2) Uani 1 1 d . . . . . H61N H 0.7414(12) 0.5971(17) 0.3511(12) 0.023(4) Uiso 1 1 d . . . . . H62N H 0.6461(12) 0.6384(18) 0.3675(12) 0.025(4) Uiso 1 1 d . . . . . C1 C 0.93792(9) 0.79729(14) 0.53875(10) 0.0190(2) Uani 1 1 d . . . . . H11C H 0.981878 0.816980 0.491317 0.023 Uiso 1 1 calc R U . . . H12C H 0.976898 0.821793 0.605726 0.023 Uiso 1 1 calc R U . . . C2 C 0.84414(9) 0.89907(13) 0.51420(9) 0.0175(2) Uani 1 1 d . . . . . H21C H 0.863016 1.009410 0.525039 0.021 Uiso 1 1 calc R U . . . H22C H 0.809627 0.885184 0.444408 0.021 Uiso 1 1 calc R U . . . C3 C 0.67444(9) 0.92007(14) 0.55771(9) 0.0158(2) Uani 1 1 d . . . . . H31C H 0.646012 0.917778 0.485915 0.019 Uiso 1 1 calc R U . . . H32C H 0.677027 1.029006 0.580246 0.019 Uiso 1 1 calc R U . . . C4 C 0.60930(9) 0.82461(14) 0.61182(9) 0.0169(2) Uani 1 1 d . . . . . H41C H 0.632213 0.838869 0.683827 0.020 Uiso 1 1 calc R U . . . H42C H 0.537738 0.858136 0.592569 0.020 Uiso 1 1 calc R U . . . C5 C 0.82230(10) 0.37972(14) 0.73507(9) 0.0191(3) Uani 1 1 d . . . . . H51C H 0.755572 0.359797 0.751467 0.023 Uiso 1 1 calc R U . . . H52C H 0.875125 0.331441 0.786653 0.023 Uiso 1 1 calc R U . . . C6 C 0.82498(9) 0.30911(14) 0.63567(9) 0.0164(2) Uani 1 1 d . . . . . H61C H 0.893060 0.323385 0.621076 0.020 Uiso 1 1 calc R U . . . H62C H 0.811157 0.196665 0.636938 0.020 Uiso 1 1 calc R U . . . C7 C 0.74599(9) 0.32783(14) 0.45736(8) 0.0163(2) Uani 1 1 d . . . . . H71C H 0.727751 0.216679 0.452673 0.020 Uiso 1 1 calc R U . . . H72C H 0.814026 0.339312 0.442188 0.020 Uiso 1 1 calc R U . . . C8 C 0.66898(9) 0.41985(14) 0.38354(9) 0.0178(2) Uani 1 1 d . . . . . H81C H 0.666920 0.380582 0.316162 0.021 Uiso 1 1 calc R U . . . H82C H 0.600767 0.406862 0.398060 0.021 Uiso 1 1 calc R U . . . Cl2 Cl 0.54133(2) 0.27589(3) 0.63263(2) 0.01606(7) Uani 1 1 d . . . . . Cl1 Cl 0.91067(2) 0.54789(3) 0.29831(2) 0.01608(7) Uani 1 1 d . . . . . O1 O 0.60931(7) 0.53749(11) 0.79590(7) 0.0261(2) Uani 1 1 d G . . . . H1W H 0.581463 0.456352 0.767891 0.039 Uiso 1 1 d G U . . . H2W H 0.560644 0.589503 0.809710 0.039 Uiso 1 1 d G U . . . 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 0.01071(8) 0.01081(8) 0.00964(7) 0.00032(5) 0.00304(5) 0.00100(5) N1 0.0121(5) 0.0152(5) 0.0113(4) -0.0003(4) 0.0008(4) 0.0013(4) N2 0.0134(5) 0.0140(5) 0.0110(4) -0.0018(4) 0.0013(4) 0.0003(4) N3 0.0145(5) 0.0167(5) 0.0144(5) 0.0030(4) 0.0051(4) 0.0013(4) N4 0.0301(7) 0.0210(6) 0.0128(5) -0.0006(4) 0.0034(5) 0.0030(5) N5 0.0108(5) 0.0139(5) 0.0131(5) 0.0015(4) 0.0024(4) -0.0004(4) N6 0.0130(5) 0.0188(5) 0.0131(5) 0.0015(4) 0.0014(4) 0.0035(4) C1 0.0140(6) 0.0178(6) 0.0260(6) -0.0022(5) 0.0063(5) -0.0031(5) C2 0.0189(6) 0.0139(6) 0.0210(6) 0.0005(4) 0.0075(5) -0.0015(4) C3 0.0151(6) 0.0131(5) 0.0181(6) -0.0015(4) 0.0011(5) 0.0028(4) C4 0.0154(6) 0.0205(6) 0.0157(5) -0.0036(5) 0.0052(4) 0.0028(5) C5 0.0188(6) 0.0237(6) 0.0141(5) 0.0076(5) 0.0018(5) 0.0011(5) C6 0.0148(6) 0.0141(5) 0.0185(5) 0.0026(5) -0.0004(4) 0.0014(4) C7 0.0193(6) 0.0136(5) 0.0161(5) -0.0025(4) 0.0042(4) -0.0003(4) C8 0.0178(6) 0.0207(6) 0.0135(5) -0.0037(5) -0.0001(5) -0.0016(5) Cl2 0.01352(14) 0.01747(14) 0.01703(13) 0.00126(10) 0.00283(10) 0.00004(10) Cl1 0.01386(14) 0.02302(15) 0.01087(12) 0.00205(10) 0.00149(10) 0.00146(10) O1 0.0286(5) 0.0273(5) 0.0248(5) -0.0081(4) 0.0113(4) 0.0002(4) _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 N1 2.0844(10) . ? Cu1 N2 2.0192(10) . ? Cu1 N3 2.0584(10) . ? Cu1 N4 2.3724(11) . ? Cu1 N5 2.0410(10) . ? Cu1 N6 2.4851(10) . ? N1 H11N 0.866(15) . ? N1 H12N 0.829(16) . ? N1 C1 1.4817(15) . ? N2 H21N 0.884(15) . ? N2 C2 1.4682(15) . ? N2 C3 1.4794(14) . ? N3 H31N 0.822(17) . ? N3 H32N 0.837(15) . ? N3 C4 1.4804(16) . ? N4 H41N 0.858(17) . ? N4 H42N 0.85(2) . ? N4 C5 1.4726(16) . ? N5 H51N 0.802(15) . ? N5 C6 1.4804(14) . ? N5 C7 1.4786(14) . ? N6 H61N 0.887(17) . ? N6 H62N 0.827(16) . ? N6 C8 1.4708(16) . ? C1 H11C 0.9900 . ? C1 H12C 0.9900 . ? C1 C2 1.5201(17) . ? C2 H21C 0.9900 . ? C2 H22C 0.9900 . ? C3 H31C 0.9900 . ? C3 H32C 0.9900 . ? C3 C4 1.5156(17) . ? C4 H41C 0.9900 . ? C4 H42C 0.9900 . ? C5 H51C 0.9900 . ? C5 H52C 0.9900 . ? C5 C6 1.5163(17) . ? C6 H61C 0.9900 . ? C6 H62C 0.9900 . ? C7 H71C 0.9900 . ? C7 H72C 0.9900 . ? C7 C8 1.5212(16) . ? C8 H81C 0.9900 . ? C8 H82C 0.9900 . ? O1 H1W 0.8499 . ? O1 H2W 0.8508 . ? 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 N1 Cu1 N4 90.20(4) . . ? N1 Cu1 N6 86.21(4) . . ? N2 Cu1 N1 83.73(4) . . ? N2 Cu1 N3 83.83(4) . . ? N2 Cu1 N4 99.94(4) . . ? N2 Cu1 N5 178.84(4) . . ? N2 Cu1 N6 101.68(4) . . ? N3 Cu1 N1 165.41(4) . . ? N3 Cu1 N4 99.43(4) . . ? N3 Cu1 N6 88.88(4) . . ? N4 Cu1 N6 157.54(4) . . ? N5 Cu1 N1 97.42(4) . . ? N5 Cu1 N3 95.03(4) . . ? N5 Cu1 N4 80.06(4) . . ? N5 Cu1 N6 78.45(4) . . ? Cu1 N1 H11N 108.0(10) . . ? Cu1 N1 H12N 113.8(11) . . ? H11N N1 H12N 110.0(14) . . ? C1 N1 Cu1 108.18(7) . . ? C1 N1 H11N 108.6(10) . . ? C1 N1 H12N 108.2(11) . . ? Cu1 N2 H21N 108.1(9) . . ? C2 N2 Cu1 106.67(7) . . ? C2 N2 H21N 109.8(9) . . ? C2 N2 C3 115.78(10) . . ? C3 N2 Cu1 108.54(7) . . ? C3 N2 H21N 107.7(9) . . ? Cu1 N3 H31N 111.0(12) . . ? Cu1 N3 H32N 111.4(10) . . ? H31N N3 H32N 105.5(14) . . ? C4 N3 Cu1 108.91(7) . . ? C4 N3 H31N 111.9(12) . . ? C4 N3 H32N 108.1(9) . . ? Cu1 N4 H41N 113.4(11) . . ? Cu1 N4 H42N 108.6(13) . . ? H41N N4 H42N 112.5(17) . . ? C5 N4 Cu1 103.89(7) . . ? C5 N4 H41N 109.2(11) . . ? C5 N4 H42N 108.9(13) . . ? Cu1 N5 H51N 107.2(10) . . ? C6 N5 Cu1 109.71(7) . . ? C6 N5 H51N 107.6(10) . . ? C7 N5 Cu1 112.05(7) . . ? C7 N5 H51N 105.6(10) . . ? C7 N5 C6 114.30(9) . . ? Cu1 N6 H61N 115.4(10) . . ? Cu1 N6 H62N 113.2(11) . . ? H61N N6 H62N 109.5(15) . . ? C8 N6 Cu1 101.68(7) . . ? C8 N6 H61N 106.5(10) . . ? C8 N6 H62N 110.0(11) . . ? N1 C1 H11C 109.9 . . ? N1 C1 H12C 109.9 . . ? N1 C1 C2 109.14(9) . . ? H11C C1 H12C 108.3 . . ? C2 C1 H11C 109.9 . . ? C2 C1 H12C 109.9 . . ? N2 C2 C1 107.01(10) . . ? N2 C2 H21C 110.3 . . ? N2 C2 H22C 110.3 . . ? C1 C2 H21C 110.3 . . ? C1 C2 H22C 110.3 . . ? H21C C2 H22C 108.6 . . ? N2 C3 H31C 110.2 . . ? N2 C3 H32C 110.2 . . ? N2 C3 C4 107.35(9) . . ? H31C C3 H32C 108.5 . . ? C4 C3 H31C 110.2 . . ? C4 C3 H32C 110.2 . . ? N3 C4 C3 108.31(9) . . ? N3 C4 H41C 110.0 . . ? N3 C4 H42C 110.0 . . ? C3 C4 H41C 110.0 . . ? C3 C4 H42C 110.0 . . ? H41C C4 H42C 108.4 . . ? N4 C5 H51C 109.7 . . ? N4 C5 H52C 109.7 . . ? N4 C5 C6 109.83(10) . . ? H51C C5 H52C 108.2 . . ? C6 C5 H51C 109.7 . . ? C6 C5 H52C 109.7 . . ? N5 C6 C5 109.64(10) . . ? N5 C6 H61C 109.7 . . ? N5 C6 H62C 109.7 . . ? C5 C6 H61C 109.7 . . ? C5 C6 H62C 109.7 . . ? H61C C6 H62C 108.2 . . ? N5 C7 H71C 109.7 . . ? N5 C7 H72C 109.7 . . ? N5 C7 C8 109.76(10) . . ? H71C C7 H72C 108.2 . . ? C8 C7 H71C 109.7 . . ? C8 C7 H72C 109.7 . . ? N6 C8 C7 109.96(9) . . ? N6 C8 H81C 109.7 . . ? N6 C8 H82C 109.7 . . ? C7 C8 H81C 109.7 . . ? C7 C8 H82C 109.7 . . ? H81C C8 H82C 108.2 . . ? H1W O1 H2W 104.5 . . ? 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 N1 H11N Cl1 0.866(15) 2.509(16) 3.3620(11) 168.6(13) . yes N1 H12N Cl1 0.829(16) 2.571(16) 3.3965(11) 173.5(14) 3_766 yes N2 H21N Cl1 0.884(15) 2.432(15) 3.3041(10) 169.3(13) 4_576 yes N3 H31N O1 0.822(17) 2.394(17) 3.1314(15) 149.8(15) . yes N3 H32N Cl2 0.837(15) 2.607(15) 3.3755(11) 153.2(12) 3_666 yes N5 H51N Cl2 0.802(15) 2.518(15) 3.3076(11) 168.8(14) . yes N6 H61N Cl1 0.887(17) 2.579(17) 3.4020(11) 154.7(13) . yes N6 H62N Cl2 0.827(16) 2.636(17) 3.3854(11) 151.4(14) 3_666 yes O1 H1W Cl2 0.85 2.41 3.195 153.4 . yes O1 H2W Cl2 0.85 2.37 3.196 165.6 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 Cu1 N1 C1 C2 -29.09(12) . . . . ? Cu1 N2 C2 C1 -50.21(10) . . . . ? Cu1 N2 C3 C4 44.11(10) . . . . ? Cu1 N3 C4 C3 35.19(11) . . . . ? Cu1 N4 C5 C6 33.50(11) . . . . ? Cu1 N5 C6 C5 51.30(11) . . . . ? Cu1 N5 C7 C8 -50.82(11) . . . . ? Cu1 N6 C8 C7 -36.90(10) . . . . ? N1 C1 C2 N2 53.10(13) . . . . ? N2 C3 C4 N3 -52.54(12) . . . . ? N4 C5 C6 N5 -57.80(13) . . . . ? N5 C7 C8 N6 60.34(13) . . . . ? C2 N2 C3 C4 163.99(9) . . . . ? C3 N2 C2 C1 -171.10(10) . . . . ? C6 N5 C7 C8 -176.43(10) . . . . ? C7 N5 C6 C5 178.12(10) . . . . ? _shelx_res_file ; TITL 25_a.res in P2(1)/c c8h28cl2cun6o.res created by SHELXL-2019/3 at 13:54:04 on 17-Jan-2025 REM Old TITL 25 in P 21/c REM SHELXT solution in P2(1)/c: R1 0.060, Rweak 0.004, Alpha 0.016 REM 0.622 for 222 systematic absences, Orientation as input REM Formula found by SHELXT: C9 Cl2 Cu N5 O CELL 0.71073 13.5036 8.6387 13.8853 90 102.184 90 ZERR 4 0.0002 0.0001 0.0002 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Cu N O UNIT 32 112 8 4 24 4 EQIV $1 2-X,1-Y,1-Z EQIV $2 +X,1.5-Y,0.5+Z EQIV $3 1-X,1-Y,1-Z EQIV $4 1-X,0.5+Y,1.5-Z L.S. 12 PLAN 6 SIZE 0.2133 0.4283 0.5924 TEMP -173(2) HTAB N1 Cl1_$1 HTAB N1 Cl1 HTAB N2 Cl1_$2 HTAB N3 Cl2_$3 HTAB N3 O1 HTAB N5 Cl2 HTAB N6 Cl2_$3 HTAB N6 Cl1 HTAB O1 Cl2 HTAB O1 Cl2_$4 CONF BIND Cu1 N6 HTAB BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT -7 11 2 OMIT -6 11 4 OMIT -1 0 2 REM REM REM WGHT 0.037800 FVAR 0.30700 CU1 4 0.763977 0.619140 0.568571 11.00000 0.01071 0.01081 = 0.00964 0.00032 0.00304 0.00100 N1 5 0.906501 0.632640 0.533733 11.00000 0.01208 0.01520 = 0.01127 -0.00033 0.00076 0.00132 H11N 2 0.900939 0.600416 0.473755 11.00000 0.01817 H12N 2 0.950842 0.582372 0.571350 11.00000 0.02073 N2 5 0.777176 0.851631 0.579563 11.00000 0.01338 0.01399 = 0.01100 -0.00179 0.00134 0.00029 H21N 2 0.805513 0.874767 0.641221 11.00000 0.01719 N3 5 0.618488 0.659866 0.585692 11.00000 0.01446 0.01670 = 0.01440 0.00297 0.00506 0.00135 H31N 2 0.603485 0.601434 0.627068 11.00000 0.02835 H32N 2 0.576077 0.642081 0.533580 11.00000 0.01333 N4 5 0.839985 0.547734 0.732490 11.00000 0.03005 0.02095 = 0.01277 -0.00062 0.00342 0.00303 H41N 2 0.903904 0.565270 0.747553 11.00000 0.02331 H42N 2 0.808004 0.592355 0.771601 11.00000 0.04478 N5 5 0.747860 0.384433 0.558228 11.00000 0.01079 0.01387 = 0.01308 0.00149 0.00240 -0.00044 H51N 2 0.693271 0.363944 0.568864 11.00000 0.01846 N6 5 0.696663 0.584767 0.388983 11.00000 0.01297 0.01880 = 0.01308 0.00150 0.00135 0.00354 H61N 2 0.741405 0.597149 0.351131 11.00000 0.02342 H62N 2 0.646069 0.638367 0.367550 11.00000 0.02503 C1 1 0.937919 0.797291 0.538750 11.00000 0.01400 0.01783 = 0.02599 -0.00221 0.00625 -0.00310 AFIX 23 H11C 2 0.981878 0.816980 0.491317 11.00000 -1.20000 H12C 2 0.976898 0.821793 0.605726 11.00000 -1.20000 AFIX 0 C2 1 0.844138 0.899065 0.514202 11.00000 0.01892 0.01389 = 0.02099 0.00052 0.00748 -0.00152 AFIX 23 H21C 2 0.863016 1.009410 0.525039 11.00000 -1.20000 H22C 2 0.809627 0.885184 0.444408 11.00000 -1.20000 AFIX 0 C3 1 0.674438 0.920070 0.557713 11.00000 0.01513 0.01313 = 0.01814 -0.00152 0.00111 0.00283 AFIX 23 H31C 2 0.646012 0.917778 0.485915 11.00000 -1.20000 H32C 2 0.677027 1.029006 0.580246 11.00000 -1.20000 AFIX 0 C4 1 0.609300 0.824614 0.611816 11.00000 0.01545 0.02050 = 0.01570 -0.00360 0.00516 0.00278 AFIX 23 H41C 2 0.632213 0.838869 0.683827 11.00000 -1.20000 H42C 2 0.537738 0.858136 0.592569 11.00000 -1.20000 AFIX 0 C5 1 0.822304 0.379722 0.735069 11.00000 0.01878 0.02371 = 0.01406 0.00763 0.00185 0.00108 AFIX 23 H51C 2 0.755572 0.359797 0.751467 11.00000 -1.20000 H52C 2 0.875125 0.331441 0.786653 11.00000 -1.20000 AFIX 0 C6 1 0.824980 0.309110 0.635674 11.00000 0.01481 0.01407 = 0.01855 0.00259 -0.00044 0.00136 AFIX 23 H61C 2 0.893060 0.323385 0.621076 11.00000 -1.20000 H62C 2 0.811157 0.196665 0.636938 11.00000 -1.20000 AFIX 0 C7 1 0.745987 0.327830 0.457363 11.00000 0.01929 0.01362 = 0.01610 -0.00248 0.00419 -0.00029 AFIX 23 H71C 2 0.727751 0.216679 0.452673 11.00000 -1.20000 H72C 2 0.814026 0.339312 0.442188 11.00000 -1.20000 AFIX 0 C8 1 0.668980 0.419849 0.383538 11.00000 0.01785 0.02069 = 0.01350 -0.00374 -0.00005 -0.00163 AFIX 23 H81C 2 0.666920 0.380582 0.316162 11.00000 -1.20000 H82C 2 0.600767 0.406862 0.398060 11.00000 -1.20000 AFIX 0 CL2 3 0.541335 0.275891 0.632627 11.00000 0.01352 0.01747 = 0.01703 0.00126 0.00283 0.00004 CL1 3 0.910669 0.547893 0.298308 11.00000 0.01386 0.02302 = 0.01087 0.00205 0.00149 0.00146 AFIX 6 O1 6 0.609314 0.537489 0.795904 11.00000 0.02856 0.02729 = 0.02482 -0.00814 0.01129 0.00024 H1W 2 0.581463 0.456352 0.767891 11.00000 -1.50000 H2W 2 0.560644 0.589503 0.809710 11.00000 -1.50000 AFIX 0 HKLF 4 REM 25_a.res in P2(1)/c REM wR2 = 0.0550, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0189 for 3591 Fo > 4sig(Fo) and 0.0225 for all 4035 data REM 206 parameters refined using 0 restraints END WGHT 0.0378 0.0000 REM Instructions for potential hydrogen bonds HTAB N1 Cl1 HTAB N1 Cl1_$1 HTAB N2 Cl1_$2 HTAB N3 Cl2 HTAB N3 O1 HTAB N3 Cl2_$3 HTAB N4 Cl1_$1 HTAB N5 Cl2 HTAB N6 Cl1 HTAB N6 Cl2_$3 EQIV $5 x, -y+3/2, z-1/2 HTAB C3 O1_$5 HTAB C6 Cl1_$1 REM Highest difference peak 0.464, deepest hole -0.362, 1-sigma level 0.066 Q1 1 0.6451 0.8694 0.5841 11.00000 0.05 0.46 Q2 1 0.7074 0.3754 0.4221 11.00000 0.05 0.42 Q3 1 0.6835 0.6248 0.5660 11.00000 0.05 0.39 Q4 1 0.8855 0.8459 0.5258 11.00000 0.05 0.36 Q5 1 0.8203 0.3544 0.6812 11.00000 0.05 0.35 Q6 1 0.8521 0.6071 0.5733 11.00000 0.05 0.32 ; 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1.65 10 -3 -2 27.31 1.26 -10 -3 2 26.68 1.45 10 3 -2 28.15 1.68 -10 3 1 51.93 2.10 10 -3 -1 47.75 2.10 -10 -3 1 49.91 1.85 10 3 -1 50.80 1.96 10 3 0 5.31 1.18 10 -3 0 3.49 1.39 -10 -3 0 4.07 1.12 -10 3 0 4.65 1.34 10 -3 1 108.68 2.96 -10 -3 -1 124.81 2.91 10 3 1 124.48 2.66 -10 3 -1 125.63 3.02 -10 -3 -2 775.01 6.93 -10 3 -2 745.40 7.03 10 3 2 765.66 5.99 -10 3 -3 77.65 2.09 -10 -3 -3 71.58 2.35 -10 3 -3 69.61 2.43 -10 3 -4 1.98 1.29 -10 3 -4 1.39 0.92 -10 -3 -4 1.91 1.07 -10 3 -5 117.70 2.85 -10 3 -5 116.81 3.13 -10 -3 -5 122.82 3.18 -10 3 -6 120.91 3.23 -10 3 -6 123.58 3.07 -10 -3 -6 124.59 3.29 -10 3 -7 50.68 2.42 -10 3 -7 49.13 2.26 -10 -3 -7 52.46 2.41 -10 3 -8 267.43 4.84 -10 3 -8 266.99 4.76 -10 -3 -8 282.41 5.12 -10 3 -9 0.92 1.46 -10 3 -9 0.20 1.38 -10 -3 -9 0.68 1.50 -10 3 -10 21.95 2.08 -10 3 -10 21.14 2.06 -10 -3 -10 22.49 2.15 -10 3 -11 11.10 2.06 -10 3 -11 9.62 1.96 -10 -3 -11 9.45 1.90 -10 3 -12 27.16 2.44 -10 3 -12 25.76 2.36 10 4 -16 114.51 4.29 10 4 -15 8.63 2.11 10 -4 -15 10.74 2.10 10 -4 -14 22.79 2.32 10 4 -14 21.56 2.45 10 -4 -14 21.51 1.89 10 -4 -13 132.41 3.79 10 4 -13 128.28 4.18 10 -4 -13 122.74 3.16 10 -4 -12 41.70 2.44 10 4 -12 43.53 2.70 10 -4 -12 40.97 2.11 10 4 -11 13.99 1.96 10 -4 -11 15.14 1.78 10 -4 -11 13.59 1.54 10 -4 -10 93.96 3.02 10 4 -10 92.61 3.28 10 -4 -10 89.63 2.57 10 4 -9 2.94 1.63 10 -4 -9 1.91 1.21 10 -4 -9 2.48 1.36 10 -4 -8 308.55 4.70 -10 -4 8 322.38 4.24 10 4 -8 315.44 5.26 10 -4 -8 293.22 4.24 10 4 -7 2.32 1.41 10 -4 -7 2.01 1.20 -10 -4 7 1.58 1.03 10 -4 -7 1.89 1.20 10 -4 -6 36.32 1.81 10 -4 -6 35.58 1.79 -10 -4 6 38.80 1.74 10 4 -6 38.20 2.07 10 4 -5 4.36 1.37 10 -4 -5 1.66 1.21 -10 -4 5 2.68 1.03 10 -4 -5 2.83 1.07 10 -4 -4 437.29 5.14 10 -4 -4 430.97 4.64 -10 -4 4 436.35 4.89 10 4 -4 422.65 5.40 10 -4 -3 36.13 1.86 10 -4 -3 34.85 1.54 -10 -4 3 35.07 1.70 10 4 -3 35.92 1.96 10 -4 -2 265.29 4.16 -10 4 2 255.64 4.34 -10 -4 2 253.98 3.86 10 4 -2 260.29 4.13 -10 4 1 163.01 3.50 10 -4 -1 162.98 3.42 -10 -4 1 156.96 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5 -3 9.67 1.65 10 -5 3 10.07 1.69 -10 -5 -3 10.14 1.54 10 5 3 11.97 1.59 10 -5 4 118.86 3.36 -10 5 -4 122.89 3.38 -10 -5 -4 131.58 3.49 10 -5 5 7.16 1.66 -10 -5 -5 8.31 1.57 -10 5 -5 9.01 1.71 10 -5 6 124.63 3.54 -10 5 -6 134.19 3.67 -10 -5 -6 136.71 3.72 10 -5 7 130.89 3.62 -10 5 -7 134.11 3.79 -10 -5 -7 136.38 3.82 -10 5 -8 10.39 1.90 -10 -5 -8 11.04 1.85 -10 5 -9 21.58 2.20 -10 -5 -9 22.75 2.25 -10 5 -10 -0.82 1.95 -10 -5 -10 1.14 1.66 10 6 -14 10.67 2.33 10 -6 -14 9.93 1.94 10 6 -13 132.75 4.42 10 -6 -13 122.44 3.53 10 6 -12 0.77 2.00 10 -6 -12 0.20 1.59 10 6 -11 125.50 4.18 10 -6 -11 131.50 3.53 10 6 -10 22.59 2.40 10 -6 -10 26.42 1.98 -10 -6 9 24.74 1.80 10 6 -9 23.08 2.26 10 -6 -9 23.09 1.94 10 6 -8 0.91 1.82 10 -6 -8 1.15 1.41 -10 -6 8 0.94 1.29 -10 -6 7 142.73 3.40 10 6 -7 135.08 3.86 10 -6 -7 129.43 3.26 10 6 -6 10.49 1.91 10 -6 -6 8.09 1.47 -10 -6 6 8.96 1.45 10 6 -5 1.76 1.64 10 -6 -5 0.84 1.28 -10 -6 5 1.66 1.26 -10 6 5 0.92 1.45 10 6 -4 1.49 1.52 10 -6 -4 -0.03 1.17 -10 6 4 -0.05 1.38 -10 -6 4 0.74 1.26 10 -6 -3 79.13 2.65 -10 -6 3 77.59 2.61 10 6 -3 74.59 2.81 -10 6 3 73.10 2.70 10 -6 -2 15.52 1.70 -10 -6 2 16.41 1.70 10 6 -2 14.98 1.85 -10 6 2 17.12 1.78 10 -6 -1 16.38 1.75 -10 -6 1 13.67 1.62 -10 6 1 16.52 1.76 10 6 -1 14.63 1.87 10 -6 0 38.40 2.20 -10 -6 0 36.70 2.12 -10 6 0 36.69 2.18 10 6 0 37.84 2.17 10 -6 1 43.26 2.25 -10 -6 -1 48.64 2.34 -10 6 -1 45.43 2.34 10 6 1 51.59 2.42 -10 6 -2 0.14 1.37 10 6 2 1.87 1.56 10 -6 2 1.76 1.59 -10 -6 -2 1.75 1.45 10 -6 3 148.88 3.73 -10 6 -3 153.23 3.82 -10 -6 -3 160.34 4.00 10 6 3 168.26 3.74 10 -6 4 23.89 2.05 -10 6 -4 25.48 2.06 -10 -6 -4 25.76 2.09 10 6 4 26.30 2.07 10 6 5 0.21 1.52 10 -6 5 -0.73 1.50 -10 -6 -5 1.76 1.54 -10 6 -5 0.82 1.56 10 -6 6 24.22 2.24 -10 6 -6 27.56 2.25 -10 -6 -6 25.23 2.07 10 -6 7 263.87 5.13 -10 6 -7 275.70 5.40 -10 -6 -7 279.76 5.52 10 -6 8 5.41 1.78 -10 6 -8 4.70 1.79 -10 -6 -8 4.98 1.65 10 -6 9 10.48 2.10 -10 6 -9 8.00 2.05 -10 -6 -9 7.18 1.83 10 7 -12 8.66 2.33 10 -7 -12 6.80 1.86 10 7 -11 -0.72 2.19 10 -7 -11 0.82 1.63 -10 -7 10 43.15 2.36 10 7 -10 46.09 3.00 10 -7 -10 45.41 2.46 10 7 -9 0.80 1.97 10 -7 -9 1.99 1.62 -10 -7 9 0.97 1.38 -10 -7 8 51.25 2.46 10 7 -8 52.89 2.99 10 -7 -8 48.54 2.46 -10 7 7 133.11 3.70 -10 -7 7 127.98 3.44 10 7 -7 131.62 4.05 10 -7 -7 124.38 3.39 -10 7 6 30.27 2.15 -10 -7 6 26.27 2.03 10 7 -6 29.97 2.43 10 -7 -6 29.63 1.99 10 7 -5 1.23 1.75 10 -7 -5 0.04 1.42 -10 -7 5 0.75 1.27 -10 7 5 -1.27 1.49 10 -7 -4 95.25 2.93 -10 -7 4 104.46 3.23 10 7 -4 97.76 3.33 -10 7 4 104.18 3.24 10 -7 -3 113.54 3.21 -10 -7 3 118.18 3.38 10 7 -3 112.55 3.53 -10 7 3 111.78 3.32 10 7 -2 1.05 1.61 10 -7 -2 0.46 1.43 -10 -7 2 -0.38 1.41 -10 7 2 0.15 1.43 10 -7 -1 23.08 2.02 -10 -7 1 22.88 1.99 -10 7 1 21.32 1.96 10 7 -1 23.70 2.14 10 -7 0 209.84 4.28 -10 -7 0 200.78 4.43 -10 7 0 199.16 4.25 10 7 0 209.78 4.46 -10 7 -1 -0.45 1.44 10 7 1 0.83 1.72 10 -7 1 -0.53 1.58 -10 -7 -1 -0.03 1.43 -10 7 -2 2.47 1.59 10 -7 2 0.44 1.61 10 7 2 2.64 1.70 -10 -7 -2 2.76 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204.07 3.61 -11 -3 6 224.63 3.40 11 3 -6 206.68 3.98 11 -3 -5 5.56 1.15 11 3 -5 4.50 1.39 11 -3 -5 4.17 1.25 -11 -3 5 4.69 1.01 11 -3 -4 129.55 3.00 11 -3 -4 128.38 2.65 -11 -3 4 135.92 2.76 11 3 -4 128.04 3.08 11 -3 -3 10.63 1.45 11 3 -3 9.81 1.38 11 -3 -3 10.54 1.14 -11 -3 3 10.41 1.15 11 -3 -2 75.76 2.48 -11 -3 2 79.61 2.27 11 3 -2 85.03 2.49 11 3 -1 6.09 1.29 11 -3 -1 6.27 1.37 -11 -3 1 6.09 1.14 -11 3 1 6.08 1.31 11 3 0 5.42 1.24 11 -3 0 5.58 1.37 -11 -3 0 4.90 1.15 -11 3 0 5.77 1.31 11 -3 1 14.35 1.68 -11 -3 -1 15.03 1.44 11 3 1 15.53 1.42 -11 3 -1 13.70 1.54 11 -3 2 2.21 1.43 -11 -3 -2 1.83 1.12 -11 3 -2 0.97 1.27 -11 -3 -3 17.71 1.55 -11 3 -3 16.01 1.61 -11 3 -4 2.89 1.33 -11 -3 -4 2.49 1.26 -11 3 -5 22.52 1.92 -11 -3 -5 24.10 1.76 -11 3 -6 336.92 5.00 -11 3 -6 312.21 5.19 -11 -3 -6 327.16 5.25 -11 3 -7 138.80 3.73 -11 3 -7 149.93 3.62 -11 -3 -7 148.81 3.80 -11 3 -8 8.97 1.71 -11 3 -8 9.99 1.65 -11 -3 -8 7.65 1.62 -11 3 -9 64.09 2.84 -11 3 -9 71.04 2.93 -11 -3 -9 67.32 2.95 -11 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10 80.25 2.61 11 5 -10 82.72 3.34 11 -5 -10 77.34 2.75 11 5 -9 2.79 1.70 11 -5 -9 3.18 1.48 -11 -5 9 3.73 1.28 11 -5 -9 3.35 1.48 11 -5 -8 40.01 2.17 -11 -5 8 38.53 1.97 11 5 -8 40.26 2.47 11 -5 -8 39.37 2.12 11 -5 -7 28.56 1.96 11 -5 -7 30.42 1.89 -11 -5 7 31.20 1.80 11 5 -7 31.40 2.31 11 5 -6 -0.26 1.52 11 -5 -6 -0.30 1.38 -11 -5 6 0.31 1.21 11 -5 -6 0.99 1.19 11 -5 -5 323.77 4.89 11 -5 -5 314.68 4.42 -11 -5 5 343.50 4.91 11 5 -5 321.47 5.23 11 -5 -4 121.98 3.25 -11 -5 4 128.17 3.12 11 5 -4 123.81 3.39 11 -5 -3 166.51 3.65 -11 5 3 173.11 3.90 -11 -5 3 174.90 3.62 11 5 -3 162.75 3.77 11 5 -2 4.01 1.50 11 -5 -2 2.18 1.36 -11 -5 2 4.20 1.29 -11 5 2 4.33 1.47 11 -5 -1 64.48 2.63 -11 -5 1 66.97 2.51 11 5 -1 65.68 2.59 -11 5 1 73.46 2.75 11 5 0 8.11 1.58 11 -5 0 5.84 1.50 -11 -5 0 6.13 1.48 -11 5 0 6.96 1.51 11 -5 1 262.46 4.76 -11 -5 -1 282.26 4.82 -11 5 -1 278.22 4.89 11 5 1 291.46 4.62 11 5 2 10.45 1.68 11 -5 2 8.63 1.69 -11 5 -2 9.72 1.71 -11 -5 -2 11.39 1.61 -11 5 -3 10.44 1.65 11 -5 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2.77 16 4 -4 44.62 2.49 -16 4 3 51.45 2.95 16 -4 -3 49.53 3.00 16 -4 -2 39.01 2.80 -16 4 2 40.79 2.73 -16 4 1 0.85 1.76 16 -4 -1 1.26 2.02 16 -4 0 23.09 2.45 -16 4 0 24.98 2.44 16 -4 1 5.81 2.09 -16 4 -1 5.81 1.98 -16 -4 -1 5.27 1.68 -16 -4 -2 121.32 3.70 -16 -4 -3 3.43 1.70 16 5 -6 -1.37 1.77 16 -5 -6 0.06 2.01 16 -5 -5 23.24 2.53 16 5 -5 29.52 2.50 16 5 -4 2.48 1.73 16 -5 -4 2.83 2.16 16 -5 -3 56.53 3.21 -16 -5 1 93.64 3.46 -16 -5 0 11.34 1.95 -16 -5 -1 1.30 1.66 -16 -6 2 0.10 1.94 17 0 -10 19.88 2.22 17 0 -9 0.14 1.65 17 0 -3 0.85 1.63 -17 0 2 183.50 4.42 17 0 -2 187.34 4.30 17 0 -1 0.30 1.74 -17 0 1 0.98 1.61 17 0 0 11.85 1.95 -17 0 0 11.18 1.84 17 -1 -10 108.35 3.69 17 1 -10 112.76 3.74 17 1 -9 10.65 2.07 17 1 -8 10.09 1.86 17 -1 -5 90.81 3.29 17 -1 -4 3.32 1.77 -17 1 3 6.57 1.91 17 -1 -3 5.17 1.80 -17 -1 2 2.04 1.61 17 -1 -2 2.14 1.77 -17 1 2 2.59 1.82 17 -1 -1 30.65 2.44 17 1 -1 34.00 2.37 -17 1 1 33.51 2.49 -17 1 0 3.78 1.75 17 -1 0 3.55 1.93 17 -1 1 17.78 2.12 -17 1 -1 18.47 2.07 -17 1 -2 6.87 1.85 -17 1 -3 34.51 2.42 17 -2 -10 30.42 2.46 17 2 -9 36.65 2.61 17 2 -8 0.89 1.73 17 2 -7 36.96 2.42 17 -2 -6 0.91 1.72 17 -2 -5 9.50 2.01 17 -2 -4 -0.64 1.74 17 -2 -3 10.54 2.06 -17 2 3 9.44 2.12 17 -2 -2 4.55 1.87 -17 2 2 7.09 1.80 17 -2 -1 34.47 2.60 -17 2 1 32.64 2.52 17 -2 0 46.17 2.85 -17 2 0 46.10 2.79 17 -2 1 0.25 1.69 -17 2 -1 0.53 1.76 -17 2 -2 85.39 3.42 17 -3 -8 36.97 2.49 17 3 -8 41.98 2.75 17 3 -7 9.58 1.96 17 -3 -7 9.16 2.07 17 3 -6 7.81 1.88 17 -3 -6 8.46 2.07 17 -3 -5 13.07 2.20 17 -3 -4 0.59 2.00 -17 3 4 2.88 1.90 -17 3 3 9.76 2.10 17 -3 -3 11.11 2.25 17 -3 -2 44.80 2.85 -17 3 2 44.33 2.91 17 -3 -1 17.23 2.14 -17 3 1 18.99 2.34 17 -4 -6 17.64 2.36 17 4 -6 20.51 2.24 17 -4 -5 25.64 2.64 -18 0 3 -0.48 1.85 -18 0 2 109.93 3.70 18 0 -2 111.58 3.66 18 0 -1 -0.42 1.78 -18 0 1 0.03 1.74 18 0 0 0.24 1.84 18 -1 -3 9.58 2.06 -18 1 3 10.59 2.10 -18 1 2 87.36 3.50 18 -1 -2 90.76 3.51 18 -1 -1 109.43 3.70 -18 1 1 103.73 3.66 -18 1 0 2.24 1.86 18 -2 -5 47.53 2.93 18 -2 -4 1.97 2.12 18 -2 -3 16.73 2.27 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 42459 _olex2_submission_special_instructions 'No special instructions were received'