# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Samudranil Pal' 'Vamsee Krishna Muppidi' 'Panthappally S. Zacharias' _publ_contact_author_name 'Prof Samudranil Pal' _publ_contact_author_address ; School of Chemistry University of Hyderabad Hyderabad 500 046 INDIA ; _publ_contact_author_email SPSC@UOHYD.ERNET.IN _publ_requested_journal 'Chemical Communications' _publ_section_title ; Enantio-specific inclusion of chiral 1,2-dichloroethane rotamers in the crystal lattice of chiral square-pyramidal Cu(II) complexes with perfectly polar alignment of guest and host molecules ; data_[Cu(L^1)2(H2O)].(P)-C2H4Cl2(1.C2H4Cl2) _database_code_depnum_ccdc_archive 'CCDC 263054' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H36 Cl2 Cu N4 O7' _chemical_formula_weight 723.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C_2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 20.2834(12) _cell_length_b 8.1769(5) _cell_length_c 12.8766(7) _cell_angle_alpha 90.00 _cell_angle_beta 128.6480(10) _cell_angle_gamma 90.00 _cell_volume 1667.94(17) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4593 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 27.29 _exptl_crystal_description Parallelopiped _exptl_crystal_colour Dark _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 750 _exptl_absorpt_coefficient_mu 0.867 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7454 _exptl_absorpt_correction_T_max 0.8595 _exptl_absorpt_process_details 'SADABS (Sheldrick 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9826 _diffrn_reflns_av_R_equivalents 0.0233 _diffrn_reflns_av_sigmaI/netI 0.0412 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 28.25 _reflns_number_total 3842 _reflns_number_gt 3572 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (2003)' _computing_cell_refinement 'Bruker SMART (2003)' _computing_data_reduction 'Bruker SAINT-Plus (2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX6a (McArdle,1995), PLATON (Spek,2002)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.1656P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.012(13) _refine_ls_number_reflns 3842 _refine_ls_number_parameters 215 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.1056 _refine_ls_wR_factor_gt 0.1035 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 1.0000 0.00026(3) 1.0000 0.04052(13) Uani 1 2 d S . . Cl1 Cl 0.59275(9) -0.2498(3) 0.64837(15) 0.1261(6) Uani 1 1 d . . . O1 O 0.96285(10) -0.0048(4) 0.82195(15) 0.0524(4) Uani 1 1 d . . . O2 O 0.63816(15) 0.0647(3) 0.2396(2) 0.0689(7) Uani 1 1 d . . . O3 O 0.58249(14) 0.0586(5) 0.3359(2) 0.0912(11) Uani 1 1 d . . . O4 O 1.0000 -0.2842(4) 1.0000 0.0859(14) Uani 1 2 d S . . H4W H 1.033(4) -0.331(8) 1.076(6) 0.129 Uiso 1 1 d . . . N1 N 0.88179(13) 0.0398(3) 0.9392(2) 0.0398(5) Uani 1 1 d . . . H1N H 0.8835(17) 0.004(5) 1.005(3) 0.048 Uiso 1 1 d . . . N2 N 0.64369(16) 0.0567(4) 0.3394(2) 0.0567(7) Uani 1 1 d . . . C1 C 0.88669(14) 0.0140(5) 0.7112(2) 0.0406(5) Uani 1 1 d . . . C2 C 0.87591(17) 0.0548(4) 0.5950(3) 0.0502(7) Uani 1 1 d . . . H2 H 0.9233 0.0728 0.6006 0.060 Uiso 1 1 calc R . . C3 C 0.79697(18) 0.0687(4) 0.4736(3) 0.0494(6) Uani 1 1 d . . . H3 H 0.7909 0.0932 0.3974 0.059 Uiso 1 1 calc R . . C4 C 0.72663(16) 0.0455(3) 0.4671(2) 0.0452(6) Uani 1 1 d . . . C5 C 0.73465(13) 0.0078(5) 0.5788(2) 0.0438(5) Uani 1 1 d . . . H5 H 0.6865 -0.0062 0.5717 0.053 Uiso 1 1 calc R . . C6 C 0.81335(13) -0.0095(5) 0.7014(2) 0.0380(4) Uani 1 1 d . . . C7 C 0.82038(16) -0.0607(3) 0.8199(2) 0.0401(5) Uani 1 1 d . . . H7A H 0.7654 -0.0519 0.7983 0.048 Uiso 1 1 calc R . . H7B H 0.8376 -0.1745 0.8398 0.048 Uiso 1 1 calc R . . C8 C 0.85632(18) 0.2145(4) 0.9232(3) 0.0462(6) Uani 1 1 d . . . H8 H 0.8538 0.2598 0.8504 0.055 Uiso 1 1 calc R . . C9 C 0.9225(2) 0.3106(5) 1.0483(4) 0.0696(10) Uani 1 1 d . . . H9A H 0.9767 0.2961 1.0695 0.104 Uiso 1 1 calc R . . H9B H 0.9247 0.2719 1.1207 0.104 Uiso 1 1 calc R . . H9C H 0.9079 0.4246 1.0336 0.104 Uiso 1 1 calc R . . C10 C 0.76940(19) 0.2335(4) 0.8857(3) 0.0513(7) Uani 1 1 d . . . C11 C 0.7044(2) 0.3036(5) 0.7657(4) 0.0739(10) Uani 1 1 d . . . H11 H 0.7132 0.3392 0.7066 0.089 Uiso 1 1 calc R . . C12 C 0.6252(3) 0.3201(7) 0.7344(7) 0.110(2) Uani 1 1 d . . . H12 H 0.5814 0.3656 0.6529 0.132 Uiso 1 1 calc R . . C13 C 0.6099(3) 0.2734(8) 0.8168(9) 0.119(3) Uani 1 1 d . . . H13 H 0.5570 0.2893 0.7944 0.143 Uiso 1 1 calc R . . C14 C 0.6733(4) 0.2019(6) 0.9345(7) 0.101(2) Uani 1 1 d . . . H14 H 0.6624 0.1652 0.9909 0.122 Uiso 1 1 calc R . . C15 C 0.7543(3) 0.1822(5) 0.9727(5) 0.0681(10) Uani 1 1 d . . . H15 H 0.7973 0.1358 1.0544 0.082 Uiso 1 1 calc R . . C16 C 0.5258(6) -0.0866(9) 0.5736(9) 0.188(5) Uani 1 1 d . . . H16A H 0.4884 -0.0869 0.5963 0.226 Uiso 1 1 calc R . . H16B H 0.5587 0.0134 0.6084 0.226 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu 0.02672(18) 0.0579(3) 0.02775(17) 0.000 0.01251(14) 0.000 Cl1 0.0793(8) 0.214(2) 0.0808(8) 0.0016(10) 0.0478(7) 0.0096(10) O1 0.0284(7) 0.0913(13) 0.0303(7) 0.0029(14) 0.0148(6) 0.0050(14) O2 0.0565(13) 0.0921(18) 0.0300(10) 0.0095(10) 0.0132(9) 0.0032(11) O3 0.0355(11) 0.162(3) 0.0481(12) 0.0207(15) 0.0127(9) 0.0068(14) O4 0.077(3) 0.0510(19) 0.0421(17) 0.000 -0.0055(17) 0.000 N1 0.0320(9) 0.0534(16) 0.0289(9) 0.0014(8) 0.0166(8) 0.0011(8) N2 0.0389(12) 0.0752(17) 0.0329(11) 0.0086(10) 0.0112(10) 0.0023(10) C1 0.0307(9) 0.0516(15) 0.0306(9) 0.0014(14) 0.0148(8) 0.0053(14) C2 0.0357(12) 0.076(2) 0.0365(12) 0.0040(11) 0.0214(11) -0.0004(11) C3 0.0487(15) 0.0628(15) 0.0326(13) 0.0056(11) 0.0235(12) 0.0021(12) C4 0.0333(12) 0.0536(18) 0.0303(11) 0.0043(9) 0.0108(10) 0.0031(10) C5 0.0296(9) 0.0568(14) 0.0356(10) -0.0003(16) 0.0158(8) -0.0025(16) C6 0.0317(9) 0.0466(12) 0.0291(9) 0.0009(14) 0.0157(8) -0.0009(14) C7 0.0307(11) 0.0502(13) 0.0319(11) 0.0004(9) 0.0158(10) -0.0017(9) C8 0.0425(14) 0.0498(15) 0.0486(15) 0.0008(12) 0.0297(12) -0.0003(11) C9 0.0578(19) 0.064(2) 0.082(2) -0.0219(18) 0.0409(19) -0.0107(15) C10 0.0464(15) 0.0430(14) 0.0645(18) -0.0055(13) 0.0347(15) 0.0015(11) C11 0.059(2) 0.0595(19) 0.079(3) 0.0041(17) 0.0319(19) 0.0087(16) C12 0.049(2) 0.088(4) 0.128(5) -0.017(3) 0.023(3) 0.019(2) C13 0.065(3) 0.095(4) 0.208(8) -0.073(4) 0.090(4) -0.025(3) C14 0.113(4) 0.081(3) 0.176(6) -0.056(3) 0.123(5) -0.040(3) C15 0.074(2) 0.0602(19) 0.097(3) -0.0159(18) 0.067(2) -0.0080(16) C16 0.194(10) 0.142(5) 0.301(14) -0.143(7) 0.189(12) -0.080(7) _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 Cu O1 1.9152(15) 2_757 ? Cu O1 1.9152(15) . ? Cu N1 2.030(2) . ? Cu N1 2.030(2) 2_757 ? Cu O4 2.326(4) . ? Cl1 C16 1.708(10) . ? O1 C1 1.301(3) . ? O2 N2 1.220(4) . ? O3 N2 1.214(4) . ? N1 C7 1.483(3) . ? N1 C8 1.488(4) . ? N2 C4 1.445(3) . ? C1 C2 1.410(4) . ? C1 C6 1.425(3) . ? C2 C3 1.376(4) . ? C3 C4 1.389(4) . ? C4 C5 1.378(4) . ? C5 C6 1.383(3) . ? C6 C7 1.500(3) . ? C8 C10 1.517(4) . ? C8 C9 1.521(5) . ? C10 C11 1.382(5) . ? C10 C15 1.397(5) . ? C11 C12 1.397(7) . ? C12 C13 1.334(10) . ? C13 C14 1.363(9) . ? C14 C15 1.400(6) . ? C16 C16 1.486(18) 2_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu O1 177.5(2) 2_757 . ? O1 Cu N1 87.25(8) 2_757 . ? O1 Cu N1 93.14(8) . . ? O1 Cu N1 93.14(8) 2_757 2_757 ? O1 Cu N1 87.25(8) . 2_757 ? N1 Cu N1 161.65(12) . 2_757 ? O1 Cu O4 88.76(10) 2_757 . ? O1 Cu O4 88.76(10) . . ? N1 Cu O4 99.17(6) . . ? N1 Cu O4 99.17(6) 2_757 . ? C1 O1 Cu 128.32(15) . . ? C7 N1 C8 113.2(2) . . ? C7 N1 Cu 109.68(15) . . ? C8 N1 Cu 115.51(16) . . ? O3 N2 O2 122.7(3) . . ? O3 N2 C4 118.7(3) . . ? O2 N2 C4 118.6(3) . . ? O1 C1 C2 118.8(2) . . ? O1 C1 C6 122.7(2) . . ? C2 C1 C6 118.4(2) . . ? C3 C2 C1 121.6(2) . . ? C2 C3 C4 118.7(2) . . ? C5 C4 C3 121.4(2) . . ? C5 C4 N2 119.8(2) . . ? C3 C4 N2 118.8(2) . . ? C4 C5 C6 120.9(2) . . ? C5 C6 C1 118.9(2) . . ? C5 C6 C7 119.9(2) . . ? C1 C6 C7 121.1(2) . . ? N1 C7 C6 112.6(2) . . ? N1 C8 C10 112.1(2) . . ? N1 C8 C9 110.4(3) . . ? C10 C8 C9 111.4(3) . . ? C11 C10 C15 119.2(3) . . ? C11 C10 C8 120.4(3) . . ? C15 C10 C8 120.4(3) . . ? C10 C11 C12 119.0(5) . . ? C13 C12 C11 122.7(5) . . ? C12 C13 C14 118.7(4) . . ? C13 C14 C15 121.7(5) . . ? C10 C15 C14 118.7(5) . . ? C16 C16 Cl1 113.5(5) 2_656 . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.647 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.071 #****************************** End of File ****************************** data_[Cu(L^2)2(H2O)].(M)-C2H4Cl2(2.C2H4Cl2) _database_code_depnum_ccdc_archive 'CCDC 263055' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H36 Cl2 Cu N4 O7' _chemical_formula_weight 723.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C_2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 20.1329(17) _cell_length_b 8.0328(6) _cell_length_c 12.7987(13) _cell_angle_alpha 90.00 _cell_angle_beta 128.290(2) _cell_angle_gamma 90.00 _cell_volume 1624.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5598 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 28.23 _exptl_crystal_description Parallelopiped _exptl_crystal_colour Dark _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 750 _exptl_absorpt_coefficient_mu 0.890 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7116 _exptl_absorpt_correction_T_max 0.8562 _exptl_absorpt_process_details 'SADABS (Sheldrick 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9521 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0363 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 28.23 _reflns_number_total 3815 _reflns_number_gt 3661 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (2003)' _computing_cell_refinement 'Bruker SMART (2003)' _computing_data_reduction 'Bruker SAINT-Plus (2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX6a (McArdle,1995), PLATON (Spek,2002)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+2.4577P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.005(14) _refine_ls_number_reflns 3815 _refine_ls_number_parameters 215 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0451 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1076 _refine_ls_wR_factor_gt 0.1063 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 1.0000 0.84099(4) 0.0000 0.01974(13) Uani 1 2 d S . . Cl1 Cl 0.59311(7) 1.0850(3) -0.35094(11) 0.0726(5) Uani 1 1 d . . . O1 O 0.96267(11) 0.8440(4) -0.17920(17) 0.0257(4) Uani 1 1 d . . . O2 O 0.63753(14) 0.7752(3) -0.7633(2) 0.0298(5) Uani 1 1 d . . . O3 O 0.58070(14) 0.7743(4) -0.6652(2) 0.0398(6) Uani 1 1 d . . . O4 O 1.0000 1.1238(4) 0.0000 0.0449(10) Uani 1 2 d S . . H4W H 1.032(3) 1.175(7) 0.078(5) 0.067 Uiso 1 1 d . . . N1 N 0.88209(15) 0.7996(3) -0.0598(2) 0.0204(5) Uani 1 1 d . . . H1N H 0.886(2) 0.845(6) 0.006(3) 0.025 Uiso 1 1 d . . . N2 N 0.64303(16) 0.7786(4) -0.6614(3) 0.0261(5) Uani 1 1 d . . . C1 C 0.88662(16) 0.8243(4) -0.2894(3) 0.0214(6) Uani 1 1 d . . . C2 C 0.87589(19) 0.7804(4) -0.4067(3) 0.0242(6) Uani 1 1 d . . . H2 H 0.9236 0.7621 -0.4013 0.029 Uiso 1 1 calc R . . C3 C 0.79707(19) 0.7644(4) -0.5279(3) 0.0241(6) Uani 1 1 d . . . H3 H 0.7912 0.7375 -0.6039 0.029 Uiso 1 1 calc R . . C4 C 0.72577(18) 0.7894(4) -0.5344(3) 0.0223(6) Uani 1 1 d . . . C5 C 0.73340(16) 0.8267(5) -0.4215(3) 0.0227(5) Uani 1 1 d . . . H5 H 0.6850 0.8391 -0.4280 0.027 Uiso 1 1 calc R . . C6 C 0.81245(15) 0.8458(5) -0.2992(2) 0.0199(5) Uani 1 1 d . . . C7 C 0.81966(18) 0.8997(4) -0.1804(3) 0.0206(6) Uani 1 1 d . . . H7A H 0.8362 1.0159 -0.1620 0.025 Uiso 1 1 calc R . . H7B H 0.7647 0.8900 -0.2008 0.025 Uiso 1 1 calc R . . C8 C 0.85764(18) 0.6198(4) -0.0746(3) 0.0236(6) Uani 1 1 d . . . H8 H 0.8561 0.5730 -0.1468 0.028 Uiso 1 1 calc R . . C9 C 0.9250(2) 0.5250(4) 0.0528(4) 0.0333(7) Uani 1 1 d . . . H9A H 0.9792 0.5408 0.0735 0.050 Uiso 1 1 calc R . . H9B H 0.9113 0.4085 0.0401 0.050 Uiso 1 1 calc R . . H9C H 0.9266 0.5660 0.1248 0.050 Uiso 1 1 calc R . . C10 C 0.77016(19) 0.5997(4) -0.1126(3) 0.0267(6) Uani 1 1 d . . . C11 C 0.7050(2) 0.5293(4) -0.2339(4) 0.0400(8) Uani 1 1 d . . . H11 H 0.7148 0.4960 -0.2928 0.048 Uiso 1 1 calc R . . C12 C 0.6252(2) 0.5081(6) -0.2680(5) 0.0587(14) Uani 1 1 d . . . H12 H 0.5825 0.4581 -0.3486 0.070 Uiso 1 1 calc R . . C13 C 0.6088(3) 0.5600(6) -0.1844(6) 0.0647(17) Uani 1 1 d . . . H13 H 0.5550 0.5474 -0.2083 0.078 Uiso 1 1 calc R . . C14 C 0.6735(3) 0.6320(6) -0.0629(6) 0.0563(14) Uani 1 1 d . . . H14 H 0.6627 0.6679 -0.0057 0.068 Uiso 1 1 calc R . . C15 C 0.7537(3) 0.6508(4) -0.0264(4) 0.0365(8) Uani 1 1 d . . . H15 H 0.7967 0.6974 0.0555 0.044 Uiso 1 1 calc R . . C16 C 0.5229(4) 0.9113(9) -0.4302(9) 0.143(5) Uani 1 1 d . . . H16A H 0.5554 0.8091 -0.3935 0.171 Uiso 1 1 calc R . . H16B H 0.4833 0.9134 -0.4108 0.171 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu 0.0137(2) 0.0271(2) 0.0138(2) 0.000 0.00624(16) 0.000 Cl1 0.0325(5) 0.1503(15) 0.0341(5) 0.0051(7) 0.0202(5) 0.0077(7) O1 0.0154(8) 0.0425(11) 0.0162(8) -0.0014(13) 0.0083(7) -0.0034(13) O2 0.0258(11) 0.0385(12) 0.0157(9) -0.0034(9) 0.0082(9) -0.0023(9) O3 0.0177(10) 0.0689(17) 0.0234(11) -0.0086(11) 0.0081(9) -0.0066(10) O4 0.039(2) 0.0236(17) 0.0211(16) 0.000 -0.0068(15) 0.000 N1 0.0195(11) 0.0253(15) 0.0142(10) -0.0012(8) 0.0092(9) -0.0015(8) N2 0.0200(12) 0.0335(13) 0.0182(12) -0.0041(10) 0.0085(10) -0.0040(10) C1 0.0188(11) 0.0235(16) 0.0180(11) 0.0008(13) 0.0095(10) -0.0029(13) C2 0.0193(13) 0.0339(14) 0.0192(13) -0.0027(11) 0.0118(12) -0.0021(11) C3 0.0246(15) 0.0284(14) 0.0183(13) -0.0024(11) 0.0128(12) -0.0021(12) C4 0.0159(13) 0.0255(14) 0.0162(12) -0.0011(10) 0.0053(11) -0.0032(10) C5 0.0180(11) 0.0280(16) 0.0194(11) 0.0013(14) 0.0103(10) 0.0016(14) C6 0.0186(11) 0.0227(11) 0.0161(10) 0.0004(15) 0.0096(9) -0.0014(15) C7 0.0153(12) 0.0258(13) 0.0172(13) -0.0005(10) 0.0083(11) 0.0000(10) C8 0.0225(14) 0.0245(15) 0.0258(14) -0.0013(11) 0.0159(12) -0.0004(11) C9 0.0276(16) 0.0307(17) 0.0393(19) 0.0083(14) 0.0197(15) 0.0030(12) C10 0.0244(15) 0.0210(14) 0.0360(17) 0.0041(12) 0.0193(14) 0.0001(11) C11 0.0320(18) 0.0274(17) 0.047(2) 0.0028(15) 0.0176(17) -0.0036(13) C12 0.0229(18) 0.054(3) 0.061(3) 0.023(2) 0.0067(19) -0.0049(17) C13 0.034(2) 0.054(3) 0.112(4) 0.053(3) 0.049(3) 0.020(2) C14 0.072(3) 0.040(2) 0.102(4) 0.037(2) 0.077(3) 0.030(2) C15 0.044(2) 0.0266(16) 0.057(2) 0.0098(15) 0.041(2) 0.0063(14) C16 0.053(4) 0.098(5) 0.245(12) 0.122(6) 0.076(5) 0.026(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu O1 1.9207(17) 2_755 ? Cu O1 1.9207(17) . ? Cu N1 2.020(2) . ? Cu N1 2.020(2) 2_755 ? Cu O4 2.271(4) . ? Cl1 C16 1.789(7) . ? O1 C1 1.297(3) . ? O2 N2 1.238(3) . ? O3 N2 1.226(4) . ? N1 C7 1.485(4) . ? N1 C8 1.500(4) . ? N2 C4 1.438(4) . ? C1 C2 1.422(4) . ? C1 C6 1.430(4) . ? C2 C3 1.375(4) . ? C3 C4 1.400(4) . ? C4 C5 1.387(4) . ? C5 C6 1.386(3) . ? C6 C7 1.499(4) . ? C8 C10 1.517(4) . ? C8 C9 1.529(4) . ? C10 C11 1.388(5) . ? C10 C15 1.395(5) . ? C11 C12 1.390(6) . ? C12 C13 1.367(8) . ? C13 C14 1.392(8) . ? C14 C15 1.384(6) . ? C16 C16 1.415(19) 2_654 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu O1 178.54(19) 2_755 . ? O1 Cu N1 87.30(9) 2_755 . ? O1 Cu N1 92.94(9) . . ? O1 Cu N1 92.94(9) 2_755 2_755 ? O1 Cu N1 87.30(9) . 2_755 ? N1 Cu N1 161.04(13) . 2_755 ? O1 Cu O4 89.27(10) 2_755 . ? O1 Cu O4 89.27(10) . . ? N1 Cu O4 99.48(7) . . ? N1 Cu O4 99.48(7) 2_755 . ? C1 O1 Cu 128.47(17) . . ? C7 N1 C8 113.0(2) . . ? C7 N1 Cu 110.09(17) . . ? C8 N1 Cu 115.04(17) . . ? O3 N2 O2 122.4(3) . . ? O3 N2 C4 119.1(3) . . ? O2 N2 C4 118.5(2) . . ? O1 C1 C2 118.9(2) . . ? O1 C1 C6 123.0(2) . . ? C2 C1 C6 118.1(2) . . ? C3 C2 C1 121.9(3) . . ? C2 C3 C4 118.6(3) . . ? C5 C4 C3 121.4(2) . . ? C5 C4 N2 119.6(3) . . ? C3 C4 N2 119.0(3) . . ? C6 C5 C4 120.6(2) . . ? C5 C6 C1 119.4(2) . . ? C5 C6 C7 120.0(2) . . ? C1 C6 C7 120.5(2) . . ? N1 C7 C6 112.7(2) . . ? N1 C8 C10 111.6(2) . . ? N1 C8 C9 109.9(2) . . ? C10 C8 C9 112.0(3) . . ? C11 C10 C15 118.7(3) . . ? C11 C10 C8 120.5(3) . . ? C15 C10 C8 120.8(3) . . ? C10 C11 C12 120.6(4) . . ? C13 C12 C11 120.6(5) . . ? C12 C13 C14 119.2(4) . . ? C15 C14 C13 120.7(4) . . ? C14 C15 C10 120.0(4) . . ? C16 C16 Cl1 112.5(5) 2_654 . ? 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 Cl1 C16 C16 Cl1 -64.6(9) . . 2_654 2_654 ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 28.23 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 1.187 _refine_diff_density_min -1.080 _refine_diff_density_rms 0.075 #****************************** End of File ******************************