####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_moc40 _audit_block_doi 10.5517/ccdc.csd.cc2dj7mt _database_code_depnum_ccdc_archive 'CCDC 2220146' loop_ _audit_author_name _audit_author_address 'Jakob Kljun' 'University of Ljubljana' _audit_update_record ; 2022-11-16 deposited with the CCDC. 2023-02-07 downloaded from the CCDC. ; _audit_creation_date 2022-10-29 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C26 H22 Cl4 Cu2 N6 O8' _chemical_formula_sum 'C26 H22 Cl4 Cu2 N6 O8' _chemical_formula_weight 815.37 _chemical_melting_point ? _chemical_oxdiff_formula 'Cu1 Cl2 C13 N11 N3 O4' 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 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 7.7916(6) _cell_length_b 8.9848(6) _cell_length_c 11.9955(7) _cell_angle_alpha 104.394(6) _cell_angle_beta 106.396(6) _cell_angle_gamma 104.368(6) _cell_volume 733.10(9) _cell_formula_units_Z 1 _cell_measurement_reflns_used 2534 _cell_measurement_temperature 149.5(8) _cell_measurement_theta_max 29.9110 _cell_measurement_theta_min 2.8940 _shelx_estimated_absorpt_T_max 0.912 _shelx_estimated_absorpt_T_min 0.705 _exptl_absorpt_coefficient_mu 1.877 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83089 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light green' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.847 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 410 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_unetI/netI 0.0520 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 6360 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.476 _diffrn_reflns_theta_min 2.491 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 149.5(8) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4933 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _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 3.00 90.00 1.00 2.32 -- 14.21 37.00 60.00 87 2 \w -59.00 39.00 1.00 2.32 -- 14.21 -57.00 -90.00 98 3 \w -10.00 88.00 1.00 2.32 -- 14.21 57.00 150.00 98 4 \w -40.00 16.00 1.00 2.32 -- -14.52 -77.00 150.00 56 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0372532000 _diffrn_orient_matrix_UB_12 -0.0613521000 _diffrn_orient_matrix_UB_13 -0.0209742000 _diffrn_orient_matrix_UB_21 0.0876919000 _diffrn_orient_matrix_UB_22 0.0439285000 _diffrn_orient_matrix_UB_23 0.0504862000 _diffrn_orient_matrix_UB_31 -0.0335274000 _diffrn_orient_matrix_UB_32 -0.0428019000 _diffrn_orient_matrix_UB_33 0.0362832000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2769 _reflns_number_total 3355 _reflns_odcompleteness_completeness 99.94 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.50 _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 1.171.40.68a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.415 _refine_diff_density_min -0.422 _refine_diff_density_rms 0.086 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 210 _refine_ls_number_reflns 3355 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0339 _refine_ls_restrained_S_all 1.070 _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^)+(0.0248P)^2^+0.1293P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0676 _refine_ls_wR_factor_ref 0.0748 _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: C5A(H5A), C12A(H12A), C9A(H9A), C2A(H2A), C11A(H11A) 2.b Idealised Me refined as rotating group: C16A(H16A,H16B,H16C), C20A(H20A,H20B,H20C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _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 0.21380(4) 0.48611(4) 0.49641(3) 0.01471(10) Uani 1 1 d . . . . . Cl2 Cl 0.15548(9) 0.68994(8) 0.61780(5) 0.01671(15) Uani 1 1 d . . . . . Cl1 Cl 0.26351(10) 0.62601(8) 0.37241(6) 0.02183(16) Uani 1 1 d . . . . . O19A O 0.1043(3) -0.0330(2) 0.83837(16) 0.0215(4) Uani 1 1 d . . . . . O18A O 0.4227(3) 0.0525(3) 0.89085(17) 0.0286(5) Uani 1 1 d . . . . . O15A O 0.2395(3) 0.5361(2) 0.96600(16) 0.0246(5) Uani 1 1 d . . . . . N7A N 0.2802(3) 0.2975(3) 0.40727(18) 0.0145(5) Uani 1 1 d . . . . . N1A N 0.2323(3) 0.3636(3) 0.61891(18) 0.0143(4) Uani 1 1 d . . . . . O14A O 0.2588(3) 0.3107(3) 1.00803(17) 0.0346(5) Uani 1 1 d . . . . . N10A N 0.3335(3) 0.0108(3) 0.2940(2) 0.0243(5) Uani 1 1 d . . . . . C5A C 0.2478(4) 0.1115(3) 0.6450(2) 0.0173(6) Uani 1 1 d . . . . . H5A H 0.252604 0.007822 0.612647 0.021 Uiso 1 1 calc R U . . . C6A C 0.2454(3) 0.2140(3) 0.5761(2) 0.0147(5) Uani 1 1 d . . . . . C8A C 0.2698(3) 0.1771(3) 0.4557(2) 0.0156(5) Uani 1 1 d . . . . . C12A C 0.3222(3) 0.2774(3) 0.3060(2) 0.0177(6) Uani 1 1 d . . . . . H12A H 0.331376 0.359042 0.270846 0.021 Uiso 1 1 calc R U . . . C4A C 0.2431(3) 0.1641(3) 0.7622(2) 0.0163(6) Uani 1 1 d . . . . . C9A C 0.2910(4) 0.0327(3) 0.3958(2) 0.0208(6) Uani 1 1 d . . . . . H9A H 0.274959 -0.051772 0.427877 0.025 Uiso 1 1 calc R U . . . C17A C 0.2696(4) 0.0573(3) 0.8404(2) 0.0187(6) Uani 1 1 d . . . . . C2A C 0.2257(4) 0.4137(3) 0.7315(2) 0.0169(6) Uani 1 1 d . . . . . H2A H 0.214815 0.515765 0.760220 0.020 Uiso 1 1 calc R U . . . C11A C 0.3525(4) 0.1359(3) 0.2523(2) 0.0218(6) Uani 1 1 d . . . . . H11A H 0.387924 0.127730 0.183790 0.026 Uiso 1 1 calc R U . . . C3A C 0.2345(3) 0.3193(3) 0.8077(2) 0.0152(5) Uani 1 1 d . . . . . C13A C 0.2442(4) 0.3858(3) 0.9375(2) 0.0185(6) Uani 1 1 d . . . . . C16A C 0.2499(4) 0.6086(4) 1.0917(2) 0.0264(7) Uani 1 1 d . . . . . H16A H 0.137387 0.549916 1.101587 0.040 Uiso 1 1 calc R U . . . H16B H 0.259092 0.720955 1.106988 0.040 Uiso 1 1 calc R U . . . H16C H 0.360023 0.602876 1.149266 0.040 Uiso 1 1 calc R U . . . C20A C 0.1176(4) -0.1421(4) 0.9095(3) 0.0263(7) Uani 1 1 d . . . . . H20A H 0.087333 -0.250920 0.854738 0.039 Uiso 1 1 calc R U . . . H20B H 0.029584 -0.142039 0.951584 0.039 Uiso 1 1 calc R U . . . H20C H 0.244790 -0.105341 0.969002 0.039 Uiso 1 1 calc R 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 0.02081(18) 0.01380(19) 0.01427(17) 0.00715(13) 0.00868(13) 0.00884(14) Cl2 0.0216(3) 0.0135(3) 0.0164(3) 0.0046(2) 0.0080(2) 0.0078(3) Cl1 0.0338(4) 0.0194(4) 0.0206(3) 0.0122(3) 0.0152(3) 0.0116(3) O19A 0.0204(10) 0.0238(12) 0.0258(10) 0.0172(9) 0.0084(8) 0.0078(9) O18A 0.0241(11) 0.0392(14) 0.0326(11) 0.0258(10) 0.0102(9) 0.0144(10) O15A 0.0446(13) 0.0203(11) 0.0164(9) 0.0078(8) 0.0170(9) 0.0154(10) N7A 0.0122(11) 0.0153(12) 0.0167(11) 0.0060(9) 0.0049(9) 0.0056(9) N1A 0.0205(12) 0.0121(12) 0.0126(10) 0.0052(8) 0.0063(9) 0.0082(9) O14A 0.0656(16) 0.0289(13) 0.0237(11) 0.0170(10) 0.0234(11) 0.0240(12) N10A 0.0313(14) 0.0228(14) 0.0227(12) 0.0054(10) 0.0138(11) 0.0137(11) C5A 0.0199(14) 0.0137(15) 0.0196(13) 0.0062(11) 0.0066(11) 0.0079(11) C6A 0.0119(13) 0.0169(15) 0.0157(12) 0.0056(10) 0.0051(10) 0.0053(11) C8A 0.0156(13) 0.0178(15) 0.0157(12) 0.0067(10) 0.0061(10) 0.0083(11) C12A 0.0176(14) 0.0213(16) 0.0167(13) 0.0073(11) 0.0088(11) 0.0069(12) C4A 0.0149(13) 0.0195(15) 0.0189(13) 0.0103(11) 0.0074(11) 0.0081(11) C9A 0.0254(15) 0.0163(15) 0.0237(14) 0.0076(11) 0.0100(12) 0.0101(12) C17A 0.0235(15) 0.0181(15) 0.0165(13) 0.0069(11) 0.0090(11) 0.0077(12) C2A 0.0169(13) 0.0174(15) 0.0177(13) 0.0067(11) 0.0072(10) 0.0065(11) C11A 0.0265(15) 0.0234(16) 0.0202(14) 0.0076(12) 0.0120(12) 0.0122(13) C3A 0.0151(13) 0.0153(14) 0.0169(13) 0.0079(10) 0.0061(10) 0.0057(11) C13A 0.0188(14) 0.0200(16) 0.0189(13) 0.0086(11) 0.0093(11) 0.0059(12) C16A 0.0404(18) 0.0251(17) 0.0178(14) 0.0062(12) 0.0160(13) 0.0129(14) C20A 0.0324(17) 0.0264(18) 0.0278(15) 0.0199(13) 0.0132(13) 0.0098(14) _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 Cl2 2.2674(7) . ? Cu1 Cl2 2.6638(8) 2_566 ? Cu1 Cl1 2.2260(7) . ? Cu1 N7A 2.032(2) . ? Cu1 N1A 2.038(2) . ? O19A C17A 1.331(3) . ? O19A C20A 1.455(3) . ? O18A C17A 1.193(3) . ? O15A C13A 1.321(3) . ? O15A C16A 1.456(3) . ? N7A C8A 1.345(3) . ? N7A C12A 1.327(3) . ? N1A C6A 1.355(3) . ? N1A C2A 1.333(3) . ? O14A C13A 1.204(3) . ? N10A C9A 1.335(3) . ? N10A C11A 1.331(3) . ? C5A H5A 0.9300 . ? C5A C6A 1.382(3) . ? C5A C4A 1.382(3) . ? C6A C8A 1.477(3) . ? C8A C9A 1.392(4) . ? C12A H12A 0.9300 . ? C12A C11A 1.384(4) . ? C4A C17A 1.509(4) . ? C4A C3A 1.391(4) . ? C9A H9A 0.9300 . ? C2A H2A 0.9300 . ? C2A C3A 1.393(3) . ? C11A H11A 0.9300 . ? C3A C13A 1.495(3) . ? C16A H16A 0.9600 . ? C16A H16B 0.9600 . ? C16A H16C 0.9600 . ? C20A H20A 0.9600 . ? C20A H20B 0.9600 . ? C20A H20C 0.9600 . ? 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 Cl2 Cu1 Cl2 92.39(2) . 2_566 ? Cl1 Cu1 Cl2 92.30(3) . . ? Cl1 Cu1 Cl2 101.98(3) . 2_566 ? N7A Cu1 Cl2 172.80(6) . . ? N7A Cu1 Cl2 90.17(6) . 2_566 ? N7A Cu1 Cl1 93.76(6) . . ? N7A Cu1 N1A 79.90(8) . . ? N1A Cu1 Cl2 93.38(6) . . ? N1A Cu1 Cl2 89.63(6) . 2_566 ? N1A Cu1 Cl1 166.85(6) . . ? Cu1 Cl2 Cu1 87.61(2) . 2_566 ? C17A O19A C20A 115.2(2) . . ? C13A O15A C16A 115.2(2) . . ? C8A N7A Cu1 114.28(15) . . ? C12A N7A Cu1 127.75(18) . . ? C12A N7A C8A 117.9(2) . . ? C6A N1A Cu1 114.51(15) . . ? C2A N1A Cu1 126.66(18) . . ? C2A N1A C6A 118.8(2) . . ? C11A N10A C9A 115.6(2) . . ? C6A C5A H5A 120.2 . . ? C6A C5A C4A 119.5(2) . . ? C4A C5A H5A 120.2 . . ? N1A C6A C5A 121.7(2) . . ? N1A C6A C8A 114.3(2) . . ? C5A C6A C8A 123.9(2) . . ? N7A C8A C6A 115.5(2) . . ? N7A C8A C9A 120.2(2) . . ? C9A C8A C6A 124.2(2) . . ? N7A C12A H12A 119.8 . . ? N7A C12A C11A 120.4(3) . . ? C11A C12A H12A 119.8 . . ? C5A C4A C17A 117.9(2) . . ? C5A C4A C3A 118.9(2) . . ? C3A C4A C17A 122.8(2) . . ? N10A C9A C8A 122.5(3) . . ? N10A C9A H9A 118.8 . . ? C8A C9A H9A 118.8 . . ? O19A C17A C4A 111.9(2) . . ? O18A C17A O19A 126.3(2) . . ? O18A C17A C4A 121.7(2) . . ? N1A C2A H2A 118.7 . . ? N1A C2A C3A 122.6(2) . . ? C3A C2A H2A 118.7 . . ? N10A C11A C12A 123.2(2) . . ? N10A C11A H11A 118.4 . . ? C12A C11A H11A 118.4 . . ? C4A C3A C2A 118.4(2) . . ? C4A C3A C13A 120.6(2) . . ? C2A C3A C13A 121.0(2) . . ? O15A C13A C3A 112.4(2) . . ? O14A C13A O15A 124.4(2) . . ? O14A C13A C3A 123.2(3) . . ? O15A C16A H16A 109.5 . . ? O15A C16A H16B 109.5 . . ? O15A C16A H16C 109.5 . . ? H16A C16A H16B 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? O19A C20A H20A 109.5 . . ? O19A C20A H20B 109.5 . . ? O19A C20A H20C 109.5 . . ? H20A C20A H20B 109.5 . . ? H20A C20A H20C 109.5 . . ? H20B C20A H20C 109.5 . . ? 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 N7A C8A C6A -10.1(3) . . . . ? Cu1 N7A C8A C9A 172.89(19) . . . . ? Cu1 N7A C12A C11A -175.85(19) . . . . ? Cu1 N1A C6A C5A -176.16(19) . . . . ? Cu1 N1A C6A C8A 7.8(3) . . . . ? Cu1 N1A C2A C3A 178.24(19) . . . . ? N7A C8A C9A N10A 4.2(4) . . . . ? N7A C12A C11A N10A 3.1(4) . . . . ? N1A C6A C8A N7A 1.5(3) . . . . ? N1A C6A C8A C9A 178.4(2) . . . . ? N1A C2A C3A C4A -2.6(4) . . . . ? N1A C2A C3A C13A 174.5(2) . . . . ? C5A C6A C8A N7A -174.4(2) . . . . ? C5A C6A C8A C9A 2.5(4) . . . . ? C5A C4A C17A O19A -99.5(3) . . . . ? C5A C4A C17A O18A 76.8(3) . . . . ? C5A C4A C3A C2A 1.8(4) . . . . ? C5A C4A C3A C13A -175.3(2) . . . . ? C6A N1A C2A C3A 1.0(4) . . . . ? C6A C5A C4A C17A -172.8(2) . . . . ? C6A C5A C4A C3A 0.5(4) . . . . ? C6A C8A C9A N10A -172.5(2) . . . . ? C8A N7A C12A C11A 0.5(4) . . . . ? C12A N7A C8A C6A 173.0(2) . . . . ? C12A N7A C8A C9A -4.0(4) . . . . ? C4A C5A C6A N1A -2.2(4) . . . . ? C4A C5A C6A C8A 173.5(2) . . . . ? C4A C3A C13A O15A 178.2(2) . . . . ? C4A C3A C13A O14A -0.3(4) . . . . ? C9A N10A C11A C12A -2.9(4) . . . . ? C17A C4A C3A C2A 174.7(2) . . . . ? C17A C4A C3A C13A -2.3(4) . . . . ? C2A N1A C6A C5A 1.4(4) . . . . ? C2A N1A C6A C8A -174.6(2) . . . . ? C2A C3A C13A O15A 1.2(3) . . . . ? C2A C3A C13A O14A -177.3(3) . . . . ? C11A N10A C9A C8A -0.7(4) . . . . ? C3A C4A C17A O19A 87.5(3) . . . . ? C3A C4A C17A O18A -96.2(3) . . . . ? C16A O15A C13A O14A -1.1(4) . . . . ? C16A O15A C13A C3A -179.6(2) . . . . ? C20A O19A C17A O18A 2.5(4) . . . . ? C20A O19A C17A C4A 178.7(2) . . . . ? _shelx_res_file ; TITL moc40_a.res in P-1 moc40.res created by SHELXL-2018/3 at 14:31:55 on 29-Oct-2022 REM Old TITL moc40 in P-1 REM SHELXT solution in P-1: R1 0.091, Rweak 0.005, Alpha 0.037 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C14 N4 O2 Cl2 Cu CELL 0.71073 7.7916 8.9848 11.9955 104.394 106.396 104.368 ZERR 1 0.0006 0.0006 0.0007 0.006 0.006 0.006 LATT 1 SFAC C H Cl Cu N O UNIT 26 22 4 2 6 8 L.S. 20 PLAN 15 SIZE 0.2 0.05 0.05 TEMP 150 CONF list 4 MORE -1 BOND $H fmap 2 53 acta SHEL 20.4 0.77 REM REM REM WGHT 0.024800 0.129300 FVAR 0.47023 CU1 4 0.213804 0.486114 0.496411 11.00000 0.02081 0.01380 = 0.01427 0.00715 0.00868 0.00884 CL2 3 0.155476 0.689935 0.617798 11.00000 0.02162 0.01350 = 0.01645 0.00462 0.00797 0.00778 CL1 3 0.263512 0.626005 0.372414 11.00000 0.03382 0.01944 = 0.02059 0.01222 0.01521 0.01155 O19A 6 0.104283 -0.032953 0.838365 11.00000 0.02035 0.02376 = 0.02575 0.01719 0.00842 0.00778 O18A 6 0.422686 0.052498 0.890851 11.00000 0.02408 0.03918 = 0.03264 0.02579 0.01023 0.01444 O15A 6 0.239541 0.536131 0.965999 11.00000 0.04462 0.02035 = 0.01643 0.00777 0.01701 0.01541 N7A 5 0.280211 0.297475 0.407271 11.00000 0.01220 0.01526 = 0.01667 0.00602 0.00488 0.00560 N1A 5 0.232346 0.363631 0.618906 11.00000 0.02054 0.01213 = 0.01261 0.00517 0.00632 0.00825 O14A 6 0.258786 0.310737 1.008034 11.00000 0.06564 0.02894 = 0.02370 0.01700 0.02339 0.02399 N10A 5 0.333526 0.010809 0.293952 11.00000 0.03130 0.02277 = 0.02274 0.00544 0.01383 0.01374 C5A 1 0.247835 0.111480 0.644968 11.00000 0.01986 0.01374 = 0.01959 0.00617 0.00659 0.00795 AFIX 43 H5A 2 0.252604 0.007822 0.612647 11.00000 -1.20000 AFIX 0 C6A 1 0.245425 0.214014 0.576134 11.00000 0.01186 0.01686 = 0.01572 0.00555 0.00509 0.00531 C8A 1 0.269845 0.177053 0.455666 11.00000 0.01564 0.01775 = 0.01570 0.00670 0.00612 0.00831 C12A 1 0.322232 0.277448 0.305988 11.00000 0.01755 0.02132 = 0.01670 0.00727 0.00876 0.00693 AFIX 43 H12A 2 0.331376 0.359042 0.270846 11.00000 -1.20000 AFIX 0 C4A 1 0.243103 0.164108 0.762242 11.00000 0.01493 0.01946 = 0.01885 0.01026 0.00736 0.00814 C9A 1 0.291023 0.032659 0.395764 11.00000 0.02540 0.01628 = 0.02367 0.00761 0.01002 0.01014 AFIX 43 H9A 2 0.274959 -0.051772 0.427877 11.00000 -1.20000 AFIX 0 C17A 1 0.269616 0.057339 0.840382 11.00000 0.02353 0.01812 = 0.01651 0.00689 0.00904 0.00771 C2A 1 0.225738 0.413724 0.731451 11.00000 0.01691 0.01741 = 0.01768 0.00671 0.00717 0.00649 AFIX 43 H2A 2 0.214815 0.515765 0.760220 11.00000 -1.20000 AFIX 0 C11A 1 0.352541 0.135879 0.252308 11.00000 0.02652 0.02343 = 0.02021 0.00761 0.01198 0.01218 AFIX 43 H11A 2 0.387924 0.127730 0.183790 11.00000 -1.20000 AFIX 0 C3A 1 0.234544 0.319284 0.807683 11.00000 0.01509 0.01535 = 0.01695 0.00788 0.00609 0.00566 C13A 1 0.244247 0.385751 0.937494 11.00000 0.01880 0.01997 = 0.01894 0.00859 0.00927 0.00588 C16A 1 0.249892 0.608646 1.091664 11.00000 0.04044 0.02507 = 0.01776 0.00622 0.01596 0.01295 AFIX 137 H16A 2 0.137387 0.549916 1.101587 11.00000 -1.50000 H16B 2 0.259092 0.720955 1.106988 11.00000 -1.50000 H16C 2 0.360023 0.602876 1.149266 11.00000 -1.50000 AFIX 0 C20A 1 0.117632 -0.142092 0.909467 11.00000 0.03242 0.02642 = 0.02778 0.01990 0.01320 0.00984 AFIX 137 H20A 2 0.087333 -0.250920 0.854738 11.00000 -1.50000 H20B 2 0.029584 -0.142039 0.951584 11.00000 -1.50000 H20C 2 0.244790 -0.105341 0.969002 11.00000 -1.50000 AFIX 0 HKLF 4 REM moc40_a.res in P-1 REM wR2 = 0.0748, GooF = S = 1.070, Restrained GooF = 1.070 for all data REM R1 = 0.0339 for 2769 Fo > 4sig(Fo) and 0.0457 for all 3355 data REM 210 parameters refined using 0 restraints END WGHT 0.0248 0.1357 REM Highest difference peak 0.415, deepest hole -0.422, 1-sigma level 0.086 Q1 1 0.2879 0.2186 0.5338 11.00000 0.05 0.42 Q2 1 0.2794 0.1658 0.7201 11.00000 0.05 0.41 Q3 1 0.2288 -0.1790 0.9104 11.00000 0.05 0.40 Q4 1 0.2571 0.1204 0.8021 11.00000 0.05 0.40 Q5 1 0.2465 0.2408 0.7857 11.00000 0.05 0.38 Q6 1 0.2602 0.5976 0.4583 11.00000 0.05 0.38 Q7 1 0.2180 0.4238 0.5754 11.00000 0.05 0.36 Q8 1 0.2440 0.4659 0.4170 11.00000 0.05 0.36 Q9 1 0.4144 0.3257 0.3838 11.00000 0.05 0.35 Q10 1 0.2406 0.0726 0.6365 11.00000 0.05 0.35 Q11 1 0.1220 0.6253 0.3221 11.00000 0.05 0.34 Q12 1 0.3416 0.3817 0.9977 11.00000 0.05 0.34 Q13 1 0.4445 0.1330 0.9574 11.00000 0.05 0.34 Q14 1 -0.0358 -0.2080 0.8833 11.00000 0.05 0.34 Q15 1 0.2520 0.3783 0.7883 11.00000 0.05 0.33 ; _shelx_res_checksum 57753 _shelx_hkl_file ; 0 0 -2 703.64 11.08 0 0 2 677.21 11.84 0 0 -3 6.54 1.95 0 0 3 4.64 1.97 0 0 3 5.27 1.13 0 0 4 60.99 5.11 0 0 -4 65.27 3.62 0 0 4 68.36 3.74 0 0 -4 67.26 4.93 0 0 5 2.57 1.49 0 0 -5 0.96 1.21 0 0 5 2.53 1.11 0 0 -5 1.49 0.98 0 0 6 64.17 6.32 0 0 6 68.89 4.62 0 0 -6 65.44 4.58 0 0 -6 70.83 6.25 0 0 -7 301.01 13.89 0 0 7 311.81 10.59 0 0 7 326.29 15.11 0 0 7 330.67 14.67 0 0 -7 300.61 10.72 0 0 -8 801.24 19.06 0 0 -8 811.79 24.43 0 0 -9 641.86 18.16 0 0 -9 627.68 23.09 0 0 10 208.55 10.47 0 0 -10 207.00 11.05 0 0 -10 216.73 14.53 0 0 -11 2.27 2.07 0 0 -11 3.24 2.25 0 0 -12 8.85 3.53 0 0 -12 4.06 1.99 0 0 -13 -0.65 1.73 0 0 -14 5.09 2.80 0 1 -14 18.48 5.51 0 1 -13 130.54 13.17 0 1 -12 53.04 8.11 0 1 -12 45.72 5.42 0 1 -11 150.27 9.35 0 1 -11 149.16 12.63 0 1 -10 151.58 11.91 0 1 -10 142.72 8.56 0 1 -9 321.03 11.82 0 1 -9 310.29 15.83 0 -1 8 201.46 11.82 0 -1 8 194.74 8.56 0 1 -8 220.60 12.54 0 1 -7 846.72 22.76 0 -1 7 840.42 22.16 0 -1 7 797.78 15.94 0 -1 6 402.96 10.41 0 -1 6 422.44 14.31 0 1 -6 435.60 15.02 0 -1 5 176.05 8.27 0 1 -5 164.51 8.35 0 -1 5 167.16 6.08 0 1 -5 161.11 8.52 0 1 -4 526.37 13.17 0 -1 4 523.85 12.24 0 1 -4 540.57 13.44 0 -1 4 530.40 9.61 0 1 -4 536.36 9.28 0 -1 3 1.94 1.04 0 1 -3 2.11 1.21 0 1 -3 1.82 1.44 0 -1 3 1.95 0.72 0 1 -3 2.50 0.81 0 1 -2 2453.73 15.38 0 1 -2 2434.82 16.56 0 -1 2 2415.89 16.09 0 1 -1 580.43 7.60 0 -1 0 745.23 9.96 0 1 0 726.15 8.42 0 -1 -1 1038.47 12.26 0 1 1 988.52 12.23 0 -1 -1 1030.02 12.60 0 1 1 1010.14 11.84 0 -1 -2 928.03 14.35 0 1 2 887.66 13.67 0 1 2 907.19 12.67 0 -1 -2 927.97 13.34 0 -1 -3 12.10 2.19 0 1 3 11.66 1.68 0 -1 -3 12.18 1.93 0 1 3 13.40 2.10 0 -1 -4 435.94 11.36 0 -1 -4 439.19 13.17 0 1 4 454.95 15.62 0 1 4 449.35 13.22 0 1 4 442.41 10.35 0 -1 -5 9.89 2.50 0 -1 -5 6.62 1.78 0 1 5 13.60 3.37 0 -1 -6 100.99 6.50 0 -1 -6 107.55 7.95 0 1 6 121.67 8.45 0 1 6 104.25 8.82 0 -1 -7 514.75 18.73 0 -1 -7 463.56 14.93 0 -1 -8 580.36 17.79 0 -1 -8 593.84 21.70 0 1 8 611.56 16.89 0 -1 -9 283.16 13.22 0 1 9 291.65 12.38 0 -1 -9 287.40 16.33 0 -1 -10 146.77 9.99 0 -1 -10 137.10 12.08 0 -1 -11 3.84 1.68 0 -1 -11 6.23 3.16 0 -1 -12 0.27 1.46 0 -1 -12 6.19 3.40 0 -1 -13 16.86 5.41 0 2 -14 71.99 10.11 0 2 -13 220.46 12.02 0 2 -13 246.89 17.77 0 2 -12 194.12 14.97 0 2 -12 179.13 10.21 0 -2 11 150.96 9.02 0 2 -11 161.41 12.82 0 2 -11 169.64 9.43 0 2 -10 21.51 4.83 0 2 -9 270.51 14.63 0 -2 9 253.88 13.15 0 -2 9 267.70 10.67 0 2 -8 51.28 6.08 0 -2 8 56.89 5.86 0 -2 8 49.30 4.42 0 -2 7 291.61 9.80 0 2 -7 286.85 8.97 0 -2 7 290.34 11.85 0 2 -7 295.37 13.33 0 2 -7 294.54 13.07 0 2 -6 719.25 18.08 0 -2 6 697.86 16.47 0 2 -6 732.52 13.17 0 2 -6 712.92 18.97 0 -2 6 703.02 14.30 0 2 -5 1163.17 15.35 0 2 -5 1147.42 21.89 0 -2 5 1092.30 18.42 0 2 -5 1103.33 19.22 0 -2 5 1147.41 16.99 0 2 -4 656.51 12.43 0 2 -4 678.08 11.41 0 -2 4 637.71 11.92 0 -2 4 651.12 12.11 0 -2 3 675.17 11.98 0 2 -3 701.63 10.71 0 2 -3 710.64 11.64 0 -2 2 499.80 11.74 0 2 -2 474.66 9.88 0 -2 1 144.32 6.29 0 2 0 457.68 9.42 0 -2 0 449.74 9.58 0 2 1 225.65 7.86 0 -2 -1 232.32 7.48 0 2 1 223.63 7.06 0 -2 -1 224.76 8.19 0 -2 -2 154.40 7.20 0 -2 -2 151.21 6.86 0 2 2 152.16 6.51 0 2 2 146.69 6.54 0 -2 -3 921.71 18.71 0 2 3 944.59 18.12 0 -2 -3 930.30 18.58 0 2 3 905.72 16.93 0 2 4 275.29 10.94 0 -2 -4 269.70 10.62 0 -2 -4 263.56 11.07 0 2 4 290.78 9.98 0 -2 -5 799.66 21.27 0 2 5 852.18 21.05 0 -2 -5 806.35 19.59 0 2 5 818.64 17.21 0 2 5 866.56 25.55 0 -2 -6 292.89 12.58 0 -2 -6 285.43 13.82 0 -2 -7 62.80 7.07 0 -2 -7 57.06 5.91 0 -2 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0 3 1 772.83 15.70 0 -3 -1 769.26 18.38 0 -3 -2 1056.25 22.33 0 3 2 1087.04 21.20 0 3 2 1072.35 19.64 0 -3 -2 1049.80 20.58 0 3 3 1703.19 26.93 0 -3 -3 1662.77 29.29 0 3 3 1677.22 26.40 0 3 4 1124.00 23.40 0 -3 -4 1071.37 24.51 0 -3 -4 1100.99 24.91 0 -3 -5 323.26 14.24 0 -3 -5 331.32 14.80 0 -3 -6 25.80 4.35 0 -3 -6 27.05 4.69 0 3 6 25.42 3.71 0 -3 -7 1.99 2.06 0 -3 -7 6.53 2.67 0 -3 -8 13.90 4.22 0 -3 -8 15.13 3.73 0 -3 -9 3.10 2.66 0 -3 -9 0.44 0.73 0 -3 -10 34.98 5.82 0 -3 -10 28.82 6.28 0 -3 -11 181.38 13.67 0 -3 -11 155.98 14.94 0 -3 -12 108.94 13.26 0 4 -15 38.81 7.72 0 4 -14 107.77 12.38 0 4 -13 108.78 11.85 0 4 -12 42.41 7.31 0 4 -11 351.97 18.90 0 4 -11 400.07 13.20 0 4 -10 183.23 12.89 0 4 -10 178.12 11.88 0 4 -10 199.17 9.14 0 4 -9 162.72 10.47 0 4 -9 167.25 11.00 0 4 -9 165.05 7.99 0 4 -9 170.04 11.72 0 -4 8 171.38 9.25 0 4 -8 170.24 11.06 0 4 -8 184.26 9.86 0 4 -8 159.85 10.51 0 4 -8 171.88 7.95 0 4 -7 65.24 4.99 0 4 -7 72.13 5.63 0 4 -7 79.23 7.21 0 -4 7 68.54 5.65 0 4 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4.03 8 2 -10 192.60 17.66 8 2 -9 40.31 8.26 8 2 -8 41.04 8.54 -8 -2 8 36.61 6.00 -8 -2 7 -0.18 1.18 -8 -2 6 27.24 5.35 -8 -2 5 16.99 4.60 -8 -2 4 34.83 6.73 -8 -2 3 33.96 7.10 -8 -2 2 28.54 6.77 -8 -2 1 94.75 12.27 -8 -2 0 81.31 11.74 -8 -2 -1 5.10 3.16 8 3 -11 -2.02 3.53 8 3 -10 34.28 7.70 8 3 -9 90.05 12.60 -8 -3 8 48.61 7.52 -8 -3 7 7.40 3.10 -8 -3 6 2.08 1.94 -8 -3 5 0.44 2.12 -8 -3 4 -1.11 2.28 -8 -3 3 5.36 3.31 -8 -3 2 31.95 7.10 -8 -3 1 25.66 6.93 -8 -3 0 -5.37 4.12 8 4 -10 11.11 4.68 8 4 -9 5.86 3.50 -8 -4 8 1.99 2.25 -8 -4 7 2.96 2.39 -8 -4 6 9.45 3.84 -8 -4 5 63.84 9.85 -8 -4 4 8.19 4.09 -8 -4 3 6.91 3.81 -8 -4 2 -3.19 2.46 -8 -5 8 2.38 2.71 -8 -5 7 29.62 7.03 -8 -5 6 42.19 8.87 -8 -5 5 75.12 11.55 -8 -5 4 31.62 7.85 -8 -6 8 17.76 5.94 -8 -6 7 40.40 8.43 -9 9 5 80.82 10.26 -9 9 4 27.47 6.11 -9 9 3 1.65 2.19 -9 8 6 89.42 10.20 -9 8 5 19.00 4.70 -9 8 4 19.20 4.85 -9 8 3 9.67 3.62 -9 8 2 1.29 2.00 -9 8 1 13.86 4.47 -9 8 0 78.81 9.97 9 -7 -7 38.08 8.76 9 -7 -6 10.46 5.51 -9 7 6 1.15 1.31 -9 7 5 10.34 3.36 -9 7 4 31.48 5.81 -9 7 3 44.68 6.70 -9 7 2 247.41 16.53 -9 7 1 90.43 10.21 -9 7 0 42.57 7.41 -9 7 -1 57.51 8.48 -9 7 -2 38.60 7.40 9 -6 -9 44.46 9.79 9 -6 -8 7.33 4.80 9 -6 -7 -0.74 4.22 9 -6 -6 -0.55 3.48 -9 6 6 0.20 0.80 9 -6 -5 3.99 4.11 -9 6 5 3.84 2.25 9 -6 -4 144.84 13.31 -9 6 4 131.06 11.28 -9 6 3 142.40 11.91 -9 6 2 102.45 10.30 -9 6 1 64.11 8.43 -9 6 0 34.66 6.38 -9 6 -1 0.72 1.85 -9 6 -2 9.84 3.93 9 -5 -10 66.03 12.26 9 -5 -9 4.06 3.82 9 -5 -8 46.35 9.40 9 -5 -7 7.50 4.22 9 -5 -6 19.77 6.00 -9 5 6 16.81 3.86 9 -5 -5 48.30 8.40 -9 5 5 40.88 6.08 9 -5 -4 124.52 12.22 -9 5 4 122.00 10.53 9 -5 -3 174.46 13.69 -9 5 3 158.35 12.33 9 -5 -2 118.88 10.95 -9 5 2 114.22 10.70 -9 5 1 29.52 5.64 -9 5 0 30.23 5.89 -9 5 -1 1.17 2.07 -9 5 -2 7.50 3.35 -9 5 -3 18.42 5.40 -9 5 -3 23.52 5.68 9 -4 -10 14.32 6.48 9 -4 -9 48.06 9.27 9 -4 -8 14.17 5.67 9 -4 -7 93.14 11.97 -9 4 6 438.06 18.21 9 -4 -6 478.41 25.10 -9 4 5 103.08 9.25 9 -4 -5 121.05 12.32 -9 4 5 119.54 9.70 -9 4 4 76.32 8.14 9 -4 -4 74.74 9.41 -9 4 4 71.33 7.70 -9 4 3 15.40 4.04 9 -4 -3 23.18 5.42 -9 4 3 13.22 3.51 -9 4 2 25.42 5.08 -9 4 2 32.02 5.87 9 -4 -2 36.60 6.42 -9 4 1 13.29 3.91 -9 4 1 19.75 4.69 9 -4 -1 27.09 5.58 -9 4 0 11.18 3.94 -9 4 0 15.26 4.23 9 -4 0 14.48 4.21 -9 4 -1 13.17 4.18 -9 4 -1 13.98 4.01 -9 4 -2 46.20 8.07 -9 4 -3 77.43 10.55 9 -3 -10 26.05 7.46 9 -3 -9 61.99 10.58 9 -3 -8 296.70 20.96 9 -3 -7 110.11 12.69 -9 3 6 34.82 5.30 -9 3 6 38.57 5.34 9 -3 -6 30.01 6.96 -9 3 5 19.20 4.22 -9 3 5 18.25 3.79 9 -3 -5 30.17 6.82 -9 3 4 8.73 2.89 -9 3 4 3.17 2.09 9 -3 -4 3.37 3.17 -9 3 3 4.95 2.47 -9 3 3 -2.63 2.03 9 -3 -3 0.78 2.76 -9 3 2 58.93 8.03 9 -3 -2 68.04 8.85 -9 3 1 42.58 7.10 9 -3 -1 43.97 7.23 -9 3 0 80.95 10.03 -9 3 -1 94.69 11.24 -9 3 -2 134.46 13.78 -9 3 -3 32.30 7.10 9 -2 -11 2.00 3.59 9 -2 -10 51.60 9.50 9 -2 -9 121.56 14.19 9 -2 -8 110.95 12.87 9 -2 -7 85.22 11.17 -9 2 6 18.52 4.03 9 -2 -6 25.48 6.18 -9 2 5 11.57 3.33 9 -2 -5 20.03 5.60 -9 2 4 7.83 2.84 9 -2 -4 5.43 3.57 -9 2 3 4.98 2.35 9 -2 -3 4.66 2.83 -9 2 2 22.50 5.39 -9 2 1 142.45 13.22 -9 2 0 175.53 15.34 -9 2 -1 110.38 12.68 -9 2 -2 37.36 7.66 9 -1 -11 89.01 12.86 9 -1 -10 82.84 12.04 9 -1 -9 102.49 12.92 9 -1 -8 19.70 6.11 9 -1 -7 45.97 8.58 9 -1 -6 26.55 6.49 -9 1 6 34.37 5.54 9 -1 -5 119.90 12.87 -9 1 5 107.45 10.33 -9 1 4 49.36 7.31 9 -1 -4 65.42 9.51 -9 1 3 56.43 8.07 -9 1 2 74.32 9.76 -9 1 1 67.91 9.62 -9 1 0 14.33 4.68 -9 1 -1 12.14 4.50 9 0 -10 43.78 8.89 9 0 -9 5.64 4.21 9 0 -8 7.32 4.66 9 0 -7 15.60 6.48 -9 0 7 17.23 4.14 9 0 -6 7.72 4.67 -9 0 6 5.02 2.47 -9 0 5 159.36 13.24 -9 0 4 151.37 13.41 -9 0 3 83.12 10.38 -9 0 2 24.23 6.09 -9 0 1 6.32 3.73 -9 0 0 16.43 4.98 -9 0 -1 5.08 3.13 9 1 -10 1.30 2.86 9 1 -9 16.98 5.78 9 1 -8 2.72 3.45 9 1 -7 48.02 9.38 -9 -1 7 41.49 6.63 -9 -1 6 86.04 9.94 -9 -1 5 42.39 7.27 -9 -1 4 75.95 10.10 -9 -1 3 34.77 7.38 -9 -1 2 0.17 2.26 -9 -1 1 1.15 1.55 -9 -1 0 11.41 4.49 9 2 -9 131.58 15.43 9 2 -8 58.94 10.41 -9 -2 7 38.55 6.73 -9 -2 6 18.64 4.92 -9 -2 5 41.63 7.71 -9 -2 4 19.49 5.42 -9 -2 3 8.07 3.56 -9 -2 2 37.70 8.15 -9 -3 7 33.16 6.86 -9 -3 6 -0.68 1.84 -9 -3 5 3.86 2.61 -9 -3 4 6.60 3.67 -9 -3 3 2.50 2.53 -9 -4 7 1.92 2.87 -9 -4 6 8.13 3.75 -9 -4 5 2.65 2.32 -10 7 5 15.87 4.30 -10 7 4 3.69 2.67 -10 7 3 23.45 5.51 -10 7 2 39.61 6.93 10 -6 -7 -0.87 4.34 -10 6 5 -1.15 1.83 -10 6 4 2.60 1.70 -10 6 3 24.23 5.20 -10 6 2 29.48 5.99 -10 6 1 16.53 4.55 10 -5 -8 0.11 2.64 10 -5 -7 22.91 6.71 10 -5 -6 -6.59 4.20 -10 5 5 3.20 1.77 10 -5 -5 -1.71 2.95 -10 5 4 -0.06 0.41 -10 5 4 6.06 2.70 -10 5 3 4.90 2.31 -10 5 3 2.06 1.97 -10 5 2 0.66 1.56 -10 5 2 -0.31 1.08 -10 5 1 -4.61 2.69 -10 5 1 1.48 1.38 -10 5 0 1.09 1.46 -10 5 0 1.09 1.32 10 -4 -9 -1.24 3.21 10 -4 -8 9.24 4.56 10 -4 -7 144.64 15.60 10 -4 -6 18.63 5.15 -10 4 5 5.68 2.47 10 -4 -5 0.94 3.12 -10 4 4 1.78 1.86 -10 4 4 -2.23 1.53 10 -4 -4 5.60 3.67 -10 4 3 4.41 2.40 -10 4 3 4.52 2.54 10 -4 -3 1.44 1.69 -10 4 2 12.44 4.09 -10 4 2 10.20 3.35 -10 4 1 -1.50 1.83 -10 4 0 50.38 8.44 10 -3 -9 10.58 5.32 10 -3 -8 -0.05 2.44 10 -3 -7 59.34 9.93 10 -3 -6 118.48 13.27 -10 3 5 36.11 6.29 10 -3 -5 42.02 8.13 -10 3 4 2.64 1.99 10 -3 -4 -3.07 3.24 -10 3 3 13.33 4.25 10 -3 -3 16.65 4.92 -10 3 2 -0.13 1.48 10 -3 -2 1.92 2.84 -10 3 1 -0.80 1.47 10 -3 -1 -3.37 2.90 -10 3 0 8.75 3.85 10 -2 -9 9.33 4.68 10 -2 -8 1.64 2.98 10 -2 -7 -0.84 3.18 10 -2 -6 -4.31 3.70 -10 2 5 2.70 2.37 10 -2 -5 1.62 2.63 -10 2 4 -2.66 1.95 10 -2 -4 -1.21 3.34 -10 2 3 10.51 3.92 10 -2 -3 23.28 6.20 -10 2 2 22.57 5.81 10 -2 -2 20.53 5.77 -10 2 1 9.65 3.73 10 -1 -8 19.12 6.15 10 -1 -7 7.62 4.14 10 -1 -6 -2.46 4.03 10 -1 -5 13.19 5.32 -10 1 5 15.96 4.30 10 -1 -4 66.55 10.49 -10 1 4 55.40 8.66 -10 1 3 18.89 5.12 -10 1 2 31.15 6.92 -10 1 1 3.54 2.48 10 0 -7 31.77 7.84 10 0 -6 8.02 4.89 10 0 -5 73.22 11.44 -10 0 5 60.10 8.85 -10 0 4 45.67 8.13 -10 0 3 81.49 11.11 -10 0 2 15.52 4.97 -10 -1 6 3.95 2.55 -10 -1 5 14.28 4.59 -10 -1 4 18.35 5.67 -10 -1 3 -0.47 1.24 -10 -2 6 12.35 4.41 -10 -2 5 -8.08 4.36 11 -3 -6 55.59 9.91 0 0 0 0.00 0.00 TITL moc40 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 7.791649 8.984848 11.995472 104.3936 106.3961 104.3682 ZERR 1.00 0.000554 0.000646 0.000734 0.0057 0.0059 0.0062 LATT 1 SFAC C N O Cl Cu UNIT 13.00 14.00 4.00 2.00 1.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 53783 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.325 _oxdiff_exptl_absorpt_empirical_full_min 0.738