data_cukor2 #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name ; Ilkay Gumus ; _publ_contact_author_address ; Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR 33343, Turkey ; _publ_contact_author_email ; ilkay.gumus@mersin.edu.tr ; _publ_contact_author_fax ; +90.324.3610047 ; _publ_contact_author_phone ; +90.538.5589656 ; _publ_contact_letter ; ; _publ_requested_journal ; European Journal of Chemistry ; _publ_requested_category ; Article ; #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_common ; Bis(N-(di-n-propylcarbamothioyl)cyclohexanecarboxamido)copper(II) complex ; _chemical_name_systematic ; Bis(N-(di-n-propylcarbamothioyl)cyclohexanecarboxamido)copper(II) complex ; _chemical_melting_point ? _chemical_formula_moiety 'C28 H50 Cu N4 O2 S2' _chemical_formula_sum 'C28 H50 Cu N4 O2 S2' _chemical_formula_weight 602.38 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.025(2) _cell_length_b 21.724(4) _cell_length_c 14.848(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.60(3) _cell_angle_gamma 90.00 _cell_volume 3178.5(11) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 7591 _cell_measurement_theta_min 3.1400 _cell_measurement_theta_max 26.4176 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.259 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1292 _exptl_absorpt_coefficient_mu 0.848 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7224 _exptl_absorpt_correction_T_max 0.9200 _exptl_absorpt_process_details 'REQAB, Rigaku/MSC, The Woodlands, TX, USA, 1999.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Sealed Tube' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_detector 'CCD' _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_detector_area_resol_mean 14.6306 _diffrn_measurement_method 'omega' _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_measurement_details ; scan: Number of images: 260 Slice: -40.0000 - 90.0000 Image width: 0.5000 Exp time: 30.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 27.6859 2theta: -0.2148 scan: Number of images: 220 Slice: -30.0000 - 80.0000 Image width: 0.5000 Exp time: 30.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 27.6859 2theta: -0.2148 ; _diffrn_measurement_device_details ; AFC8: Eulerian 3 circle ; _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 22069 _diffrn_reflns_av_R_equivalents 0.0630 _diffrn_reflns_av_sigmaI/netI 0.0678 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 25.10 _reflns_number_total 5639 _reflns_number_gt 3954 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC,2001)' _computing_cell_refinement 'CrystalClear (Rigaku/MSC,2001)' _computing_data_reduction 'CrystalClear (Rigaku/MSC,2001)' _computing_structure_solution 'SHELXTL 6.10 (Bruker AXS,2000)' _computing_structure_refinement 'SHELXTL 6.10 (Bruker AXS,2000)' _computing_molecular_graphics 'SHELXTL 6.10 (Bruker AXS,2000)' _computing_publication_material 'SHELXTL 6.10 (Bruker AXS,2000)' _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^)+(0.0586P)^2^+0.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5639 _refine_ls_number_parameters 338 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0779 _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.1277 _refine_ls_wR_factor_gt 0.1104 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.001 _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 Cu1 Cu 0.32751(4) 0.163669(18) 0.50166(3) 0.02316(14) Uani 1 1 d . . . S1 S 0.14733(10) 0.11250(4) 0.53481(7) 0.0323(2) Uani 1 1 d . . . S2 S 0.38220(10) 0.20068(4) 0.64429(7) 0.0281(2) Uani 1 1 d . . . O1 O 0.3438(3) 0.11345(10) 0.39638(18) 0.0288(6) Uani 1 1 d . . . O2 O 0.4196(3) 0.22826(11) 0.44797(17) 0.0281(6) Uani 1 1 d . . . N1 N -0.0632(3) 0.09582(14) 0.3988(2) 0.0298(7) Uani 1 1 d . . . N2 N 0.1348(3) 0.06367(13) 0.3629(2) 0.0278(7) Uani 1 1 d . . . N3 N 0.6278(3) 0.24147(12) 0.7159(2) 0.0239(7) Uani 1 1 d . . . N4 N 0.5562(3) 0.27654(13) 0.5716(2) 0.0253(7) Uani 1 1 d . . . C1 C -0.1537(4) 0.12513(17) 0.4550(3) 0.0341(9) Uani 1 1 d . . . H1A H -0.2221 0.1485 0.4157 0.041 Uiso 1 1 calc R . . H1B H -0.1016 0.1531 0.4977 0.041 Uiso 1 1 calc R . . C2 C -0.2217(4) 0.07825(18) 0.5073(3) 0.0367(10) Uani 1 1 d . . . H2A H -0.1564 0.0613 0.5564 0.044 Uiso 1 1 calc R . . H2B H -0.2582 0.0453 0.4672 0.044 Uiso 1 1 calc R . . C3 C -0.3350(4) 0.1094(2) 0.5457(3) 0.0453(11) Uani 1 1 d . . . H3A H -0.2968 0.1385 0.5919 0.068 Uiso 1 1 calc R . . H3B H -0.3855 0.0789 0.5721 0.068 Uiso 1 1 calc R . . H3C H -0.3943 0.1304 0.4972 0.068 Uiso 1 1 calc R . . C4 C -0.1303(4) 0.07525(16) 0.3075(3) 0.0301(9) Uani 1 1 d . . . H4A H -0.2220 0.0635 0.3097 0.036 Uiso 1 1 calc R . . H4B H -0.0840 0.0397 0.2903 0.036 Uiso 1 1 calc R . . C5 C -0.1314(4) 0.12518(18) 0.2358(3) 0.0366(10) Uani 1 1 d . . . H5A H -0.1710 0.1619 0.2555 0.044 Uiso 1 1 calc R . . H5B H -0.0397 0.1345 0.2301 0.044 Uiso 1 1 calc R . . C6 C -0.2105(5) 0.10591(19) 0.1430(3) 0.0418(11) Uani 1 1 d . . . H6A H -0.1723 0.0688 0.1236 0.063 Uiso 1 1 calc R . . H6B H -0.2058 0.1379 0.0992 0.063 Uiso 1 1 calc R . . H6C H -0.3036 0.0988 0.1476 0.063 Uiso 1 1 calc R . . C7 C 0.0714(4) 0.09038(16) 0.4247(3) 0.0277(9) Uani 1 1 d . . . C8 C 0.2647(4) 0.07119(15) 0.3589(3) 0.0243(8) Uani 1 1 d . . . C9 C 0.3198(4) 0.02616(15) 0.2971(3) 0.0282(9) Uani 1 1 d . . . H9 H 0.2885 -0.0139 0.3107 0.034 Uiso 1 1 calc R . . C10 C 0.2631(4) 0.03859(17) 0.1960(3) 0.0332(9) Uani 1 1 d . . . H10A H 0.2933 0.0782 0.1793 0.040 Uiso 1 1 calc R . . H10B H 0.1658 0.0391 0.1862 0.040 Uiso 1 1 calc R . . C11 C 0.3105(5) -0.01102(19) 0.1361(3) 0.0433(11) Uani 1 1 d . . . H11A H 0.2728 -0.0500 0.1488 0.052 Uiso 1 1 calc R . . H11B H 0.2779 -0.0014 0.0727 0.052 Uiso 1 1 calc R . . C12 C 0.4648(5) -0.0157(2) 0.1535(4) 0.0508(13) Uani 1 1 d . . . H12A H 0.4912 -0.0493 0.1186 0.061 Uiso 1 1 calc R . . H12B H 0.5019 0.0215 0.1331 0.061 Uiso 1 1 calc R . . C13 C 0.5226(4) -0.02563(19) 0.2541(4) 0.0462(12) Uani 1 1 d . . . H13A H 0.6199 -0.0247 0.2632 0.055 Uiso 1 1 calc R . . H13B H 0.4958 -0.0655 0.2723 0.055 Uiso 1 1 calc R . . C14 C 0.4740(4) 0.02326(18) 0.3138(3) 0.0391(11) Uani 1 1 d . . . H14A H 0.5094 0.0626 0.3006 0.047 Uiso 1 1 calc R . . H14B H 0.5077 0.0140 0.3771 0.047 Uiso 1 1 calc R . . C15 C 0.6193(4) 0.20590(15) 0.7992(2) 0.0251(8) Uani 1 1 d . . . H15A H 0.7093 0.1945 0.8287 0.030 Uiso 1 1 calc R . . H15B H 0.5695 0.1687 0.7819 0.030 Uiso 1 1 calc R . . C16 C 0.5519(4) 0.24065(16) 0.8664(3) 0.0302(9) Uani 1 1 d . . . H16A H 0.4578 0.2468 0.8403 0.036 Uiso 1 1 calc R . . H16B H 0.5935 0.2804 0.8774 0.036 Uiso 1 1 calc R . . C17 C 0.5628(5) 0.2064(2) 0.9572(3) 0.0428(11) Uani 1 1 d . . . H17A H 0.5254 0.1658 0.9461 0.064 Uiso 1 1 calc R . . H17B H 0.5135 0.2284 0.9966 0.064 Uiso 1 1 calc R . . H17C H 0.6565 0.2034 0.9861 0.064 Uiso 1 1 calc R . . C18 C 0.7494(4) 0.28068(17) 0.7212(3) 0.0282(9) Uani 1 1 d . . . H18A H 0.7830 0.2910 0.7842 0.034 Uiso 1 1 calc R . . H18B H 0.7241 0.3183 0.6887 0.034 Uiso 1 1 calc R . . C19 C 0.8618(4) 0.25032(18) 0.6820(3) 0.0323(9) Uani 1 1 d . . . H19A H 0.8324 0.2440 0.6174 0.039 Uiso 1 1 calc R . . H19B H 0.8821 0.2109 0.7103 0.039 Uiso 1 1 calc R . . C20 C 0.9901(4) 0.2904(2) 0.6983(3) 0.0459(11) Uani 1 1 d . . . H20A H 0.9718 0.3286 0.6658 0.069 Uiso 1 1 calc R . . H20B H 1.0621 0.2691 0.6768 0.069 Uiso 1 1 calc R . . H20C H 1.0166 0.2986 0.7627 0.069 Uiso 1 1 calc R . . C21 C 0.5312(4) 0.24086(14) 0.6403(2) 0.0220(8) Uani 1 1 d . . . C22 C 0.4955(3) 0.27142(15) 0.4855(3) 0.0223(8) Uani 1 1 d . . . C23 C 0.5299(4) 0.32123(16) 0.4217(3) 0.0259(8) Uani 1 1 d . . . H23 H 0.4679 0.3174 0.3644 0.031 Uiso 1 1 calc R . . C24 C 0.6736(4) 0.31235(17) 0.4030(3) 0.0336(9) Uani 1 1 d . . . H24A H 0.7375 0.3151 0.4596 0.040 Uiso 1 1 calc R . . H24B H 0.6814 0.2721 0.3777 0.040 Uiso 1 1 calc R . . C25 C 0.7073(5) 0.36105(18) 0.3364(3) 0.0392(10) Uani 1 1 d . . . H25A H 0.7993 0.3557 0.3280 0.047 Uiso 1 1 calc R . . H25B H 0.6488 0.3559 0.2780 0.047 Uiso 1 1 calc R . . C26 C 0.6897(4) 0.42551(17) 0.3724(3) 0.0400(11) Uani 1 1 d . . . H26A H 0.7556 0.4321 0.4272 0.048 Uiso 1 1 calc R . . H26B H 0.7059 0.4552 0.3277 0.048 Uiso 1 1 calc R . . C27 C 0.5489(4) 0.43515(17) 0.3930(3) 0.0426(11) Uani 1 1 d . . . H27A H 0.4837 0.4335 0.3369 0.051 Uiso 1 1 calc R . . H27B H 0.5438 0.4753 0.4193 0.051 Uiso 1 1 calc R . . C28 C 0.5134(4) 0.38614(15) 0.4596(3) 0.0332(9) Uani 1 1 d . . . H28A H 0.4215 0.3918 0.4680 0.040 Uiso 1 1 calc R . . H28B H 0.5720 0.3906 0.5181 0.040 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0218(3) 0.0260(2) 0.0213(3) 0.00026(18) 0.00283(18) -0.00294(17) S1 0.0288(6) 0.0422(5) 0.0267(6) -0.0017(4) 0.0070(4) -0.0112(4) S2 0.0266(5) 0.0354(5) 0.0226(5) -0.0005(4) 0.0055(4) -0.0086(4) O1 0.0276(15) 0.0294(12) 0.0301(16) -0.0056(11) 0.0070(12) -0.0071(11) O2 0.0320(15) 0.0313(13) 0.0196(14) 0.0022(11) 0.0014(12) -0.0060(11) N1 0.0193(17) 0.0399(17) 0.031(2) -0.0083(14) 0.0074(15) -0.0068(13) N2 0.0201(17) 0.0284(15) 0.034(2) -0.0044(14) 0.0037(14) -0.0012(12) N3 0.0256(17) 0.0271(14) 0.0172(16) 0.0014(12) -0.0010(13) -0.0042(12) N4 0.0250(17) 0.0310(15) 0.0187(17) 0.0016(13) 0.0010(14) -0.0057(12) C1 0.028(2) 0.036(2) 0.038(3) -0.0009(18) 0.0051(19) 0.0016(16) C2 0.033(2) 0.037(2) 0.042(3) 0.0047(18) 0.010(2) 0.0027(17) C3 0.035(3) 0.054(3) 0.053(3) 0.005(2) 0.022(2) 0.011(2) C4 0.021(2) 0.037(2) 0.032(2) -0.0067(17) 0.0040(17) -0.0054(15) C5 0.030(2) 0.040(2) 0.039(3) -0.0029(18) 0.0022(19) -0.0026(17) C6 0.041(3) 0.047(2) 0.036(3) 0.002(2) 0.003(2) 0.0015(19) C7 0.024(2) 0.0279(18) 0.033(2) 0.0024(16) 0.0085(18) -0.0041(15) C8 0.023(2) 0.0247(17) 0.024(2) 0.0014(15) 0.0029(16) -0.0005(14) C9 0.024(2) 0.0233(17) 0.037(2) -0.0043(16) 0.0064(18) -0.0023(14) C10 0.031(2) 0.0324(19) 0.038(3) -0.0061(17) 0.0107(19) -0.0011(16) C11 0.048(3) 0.042(2) 0.043(3) -0.012(2) 0.015(2) 0.000(2) C12 0.050(3) 0.041(2) 0.071(4) -0.022(2) 0.036(3) -0.010(2) C13 0.027(2) 0.039(2) 0.074(4) -0.021(2) 0.016(2) -0.0012(18) C14 0.023(2) 0.037(2) 0.057(3) -0.013(2) 0.005(2) 0.0013(16) C15 0.028(2) 0.0278(18) 0.018(2) 0.0035(15) 0.0018(16) -0.0029(14) C16 0.038(2) 0.0281(18) 0.024(2) 0.0012(15) 0.0046(18) -0.0011(16) C17 0.046(3) 0.058(3) 0.024(2) 0.005(2) 0.005(2) -0.003(2) C18 0.027(2) 0.0359(19) 0.021(2) -0.0012(16) 0.0022(17) -0.0096(16) C19 0.026(2) 0.044(2) 0.025(2) 0.0038(17) 0.0005(17) -0.0059(16) C20 0.031(3) 0.068(3) 0.039(3) -0.001(2) 0.007(2) -0.017(2) C21 0.024(2) 0.0216(16) 0.020(2) -0.0023(14) 0.0024(15) -0.0019(13) C22 0.0183(19) 0.0245(16) 0.023(2) 0.0013(15) 0.0019(15) 0.0004(13) C23 0.021(2) 0.0334(19) 0.022(2) 0.0061(15) 0.0020(16) -0.0036(15) C24 0.035(2) 0.0339(19) 0.036(2) 0.0036(17) 0.018(2) 0.0047(16) C25 0.042(3) 0.043(2) 0.040(3) 0.0087(19) 0.027(2) 0.0018(18) C26 0.039(3) 0.034(2) 0.054(3) 0.0135(19) 0.026(2) -0.0012(17) C27 0.045(3) 0.031(2) 0.059(3) 0.012(2) 0.028(2) 0.0050(18) C28 0.035(2) 0.0278(18) 0.041(3) 0.0107(17) 0.018(2) 0.0030(16) _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 O2 1.930(2) . ? Cu1 O1 1.938(3) . ? Cu1 S2 2.2372(12) . ? Cu1 S1 2.2511(11) . ? S1 C7 1.739(4) . ? S2 C21 1.740(4) . ? O1 C8 1.273(4) . ? O2 C22 1.270(4) . ? N1 C7 1.339(5) . ? N1 C4 1.467(5) . ? N1 C1 1.485(5) . ? N2 C8 1.325(5) . ? N2 C7 1.341(5) . ? N3 C21 1.342(4) . ? N3 C15 1.473(4) . ? N3 C18 1.478(4) . ? N4 C22 1.315(5) . ? N4 C21 1.340(5) . ? C1 C2 1.517(6) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C2 C3 1.519(6) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C3 H3A 0.9599 . ? C3 H3B 0.9599 . ? C3 H3C 0.9599 . ? C4 C5 1.519(6) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C5 C6 1.516(6) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C6 H6A 0.9599 . ? C6 H6B 0.9599 . ? C6 H6C 0.9599 . ? C8 C9 1.513(5) . ? C9 C14 1.521(5) . ? C9 C10 1.528(6) . ? C9 H9 0.9600 . ? C10 C11 1.528(5) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C11 C12 1.524(6) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C12 C13 1.515(7) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C13 C14 1.520(6) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C15 C16 1.507(5) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C16 C17 1.527(5) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C17 H17A 0.9599 . ? C17 H17B 0.9599 . ? C17 H17C 0.9599 . ? C18 C19 1.511(5) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C19 C20 1.535(5) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C20 H20A 0.9599 . ? C20 H20B 0.9599 . ? C20 H20C 0.9599 . ? C22 C23 1.520(5) . ? C23 C24 1.529(5) . ? C23 C28 1.539(5) . ? C23 H23 0.9600 . ? C24 C25 1.528(5) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C25 C26 1.521(6) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C26 C27 1.513(6) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C27 C28 1.539(5) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 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 O2 Cu1 O1 87.61(11) . . ? O2 Cu1 S2 94.42(8) . . ? O1 Cu1 S2 157.47(8) . . ? O2 Cu1 S1 155.91(8) . . ? O1 Cu1 S1 95.08(8) . . ? S2 Cu1 S1 92.14(4) . . ? C7 S1 Cu1 99.27(13) . . ? C21 S2 Cu1 102.14(13) . . ? C8 O1 Cu1 128.4(3) . . ? C22 O2 Cu1 130.4(2) . . ? C7 N1 C4 120.4(3) . . ? C7 N1 C1 124.3(3) . . ? C4 N1 C1 115.2(3) . . ? C8 N2 C7 124.8(3) . . ? C21 N3 C15 123.6(3) . . ? C21 N3 C18 120.8(3) . . ? C15 N3 C18 115.6(3) . . ? C22 N4 C21 124.9(3) . . ? N1 C1 C2 112.2(3) . . ? N1 C1 H1A 109.2 . . ? C2 C1 H1A 109.2 . . ? N1 C1 H1B 109.2 . . ? C2 C1 H1B 109.2 . . ? H1A C1 H1B 107.9 . . ? C1 C2 C3 109.3(3) . . ? C1 C2 H2A 109.8 . . ? C3 C2 H2A 109.8 . . ? C1 C2 H2B 109.8 . . ? C3 C2 H2B 109.8 . . ? H2A C2 H2B 108.3 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 C5 111.9(3) . . ? N1 C4 H4A 109.2 . . ? C5 C4 H4A 109.2 . . ? N1 C4 H4B 109.2 . . ? C5 C4 H4B 109.2 . . ? H4A C4 H4B 107.9 . . ? C6 C5 C4 112.0(3) . . ? C6 C5 H5A 109.2 . . ? C4 C5 H5A 109.2 . . ? C6 C5 H5B 109.2 . . ? C4 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N1 C7 N2 114.9(3) . . ? N1 C7 S1 119.3(3) . . ? N2 C7 S1 125.7(3) . . ? O1 C8 N2 127.5(3) . . ? O1 C8 C9 117.7(3) . . ? N2 C8 C9 114.7(3) . . ? C8 C9 C14 113.6(3) . . ? C8 C9 C10 111.7(3) . . ? C14 C9 C10 110.5(4) . . ? C8 C9 H9 106.8 . . ? C14 C9 H9 106.8 . . ? C10 C9 H9 106.8 . . ? C9 C10 C11 110.4(3) . . ? C9 C10 H10A 109.6 . . ? C11 C10 H10A 109.6 . . ? C9 C10 H10B 109.6 . . ? C11 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? C12 C11 C10 111.2(3) . . ? C12 C11 H11A 109.4 . . ? C10 C11 H11A 109.4 . . ? C12 C11 H11B 109.4 . . ? C10 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? C13 C12 C11 111.7(4) . . ? C13 C12 H12A 109.3 . . ? C11 C12 H12A 109.3 . . ? C13 C12 H12B 109.3 . . ? C11 C12 H12B 109.3 . . ? H12A C12 H12B 107.9 . . ? C12 C13 C14 111.7(4) . . ? C12 C13 H13A 109.3 . . ? C14 C13 H13A 109.3 . . ? C12 C13 H13B 109.3 . . ? C14 C13 H13B 109.3 . . ? H13A C13 H13B 107.9 . . ? C13 C14 C9 111.0(3) . . ? C13 C14 H14A 109.4 . . ? C9 C14 H14A 109.4 . . ? C13 C14 H14B 109.4 . . ? C9 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? N3 C15 C16 113.3(3) . . ? N3 C15 H15A 108.9 . . ? C16 C15 H15A 108.9 . . ? N3 C15 H15B 108.9 . . ? C16 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? C15 C16 C17 111.9(3) . . ? C15 C16 H16A 109.2 . . ? C17 C16 H16A 109.2 . . ? C15 C16 H16B 109.2 . . ? C17 C16 H16B 109.2 . . ? H16A C16 H16B 107.9 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N3 C18 C19 113.2(3) . . ? N3 C18 H18A 108.9 . . ? C19 C18 H18A 108.9 . . ? N3 C18 H18B 108.9 . . ? C19 C18 H18B 108.9 . . ? H18A C18 H18B 107.7 . . ? C18 C19 C20 110.7(3) . . ? C18 C19 H19A 109.5 . . ? C20 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 N3 115.1(3) . . ? N4 C21 S2 126.7(3) . . ? N3 C21 S2 117.9(3) . . ? O2 C22 N4 128.4(3) . . ? O2 C22 C23 116.0(3) . . ? N4 C22 C23 115.4(3) . . ? C22 C23 C24 110.7(3) . . ? C22 C23 C28 111.8(3) . . ? C24 C23 C28 110.5(3) . . ? C22 C23 H23 107.9 . . ? C24 C23 H23 107.9 . . ? C28 C23 H23 107.9 . . ? C25 C24 C23 111.0(3) . . ? C25 C24 H24A 109.4 . . ? C23 C24 H24A 109.4 . . ? C25 C24 H24B 109.4 . . ? C23 C24 H24B 109.4 . . ? H24A C24 H24B 108.0 . . ? C26 C25 C24 110.9(3) . . ? C26 C25 H25A 109.5 . . ? C24 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 108.1 . . ? C27 C26 C25 111.8(3) . . ? C27 C26 H26A 109.2 . . ? C25 C26 H26A 109.2 . . ? C27 C26 H26B 109.2 . . ? C25 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? C26 C27 C28 111.7(3) . . ? C26 C27 H27A 109.3 . . ? C28 C27 H27A 109.3 . . ? C26 C27 H27B 109.3 . . ? C28 C27 H27B 109.3 . . ? H27A C27 H27B 107.9 . . ? C27 C28 C23 110.2(3) . . ? C27 C28 H28A 109.6 . . ? C23 C28 H28A 109.6 . . ? C27 C28 H28B 109.6 . . ? C23 C28 H28B 109.6 . . ? H28A C28 H28B 108.1 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.556 _refine_diff_density_min -0.377 _refine_diff_density_rms 0.080