Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _audit_creation_method Xtal3.6 _audit_creation_date 99-09-08 _audit_update_record ? #=========================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Prof L Lindoy' _publ_contact_author_address ; Prof L Lindoy School of Chemistry University of Sydney Sydney NSW 2006 AUSTRALIA ; _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Dalton Trans.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_address 'Skelton, Brian W.' ; Department of Chemistry University of Western Australia Nedlands WA 6009 Australia ; 'Lindoy, L.' ; School of Chemistry University of Sydney Sydney NSW 2006 AUSTRALIA ; 'Rambusch, Torsten' ; ? ; 'White, Allan H' ; ? ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_llcuct _database_code_CSD 156018 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C15 H28 Cl2 Cu1 N4 O5' _chemical_formula_moiety ? _chemical_formula_weight 478.86 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_b_c_a _symmetry_space_group_name_Hall -p_2ac_2ab loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z -x,-y,-z 1/2+x,+y,1/2-z 1/2-x,1/2+y,+z +x,1/2-y,1/2+z _cell_length_a 16.816(3) _cell_length_b 12.065(4) _cell_length_c 20.293(4) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 4117.1(17) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6408 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 27 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu 1.354 _exptl_crystal_description plate _exptl_crystal_size_max .3 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .06 _exptl_crystal_size_rad ? _exptl_crystal_colour blue _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .556 _exptl_absorpt_correction_T_max .875 _diffrn_reflns_number 46890 _reflns_number_total 5278 _reflns_Friedel_coverage 0 _reflns_number_gt 2802 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.09 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .095 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .067 _refine_ls_wR_factor_ref .069 _refine_ls_goodness_of_fit_ref 1.457 _refine_ls_number_reflns 2802 _refine_ls_number_parameters 356 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .05 _refine_diff_density_min -1.152 _refine_diff_density_max 1.034 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 120 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 224 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 16 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cu ? 0 8 .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 32 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 40 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu .25393(5) .49908(7) .04679(3) .0283(3) Uani ? ? 1.00000 ? ? Cl .21358(10) .29921(14) .02579(9) .0411(9) Uani ? ? 1.00000 ? ? N0 .3702(4) .4671(5) .0487(3) .035(3) Uani ? ? 1.00000 ? ? N1 .1461(3) .5545(4) .0485(3) .030(3) Uani ? ? 1.00000 ? ? C2 .1131(4) .5896(5) -.0082(3) .033(4) Uani ? ? 1.00000 ? ? C21 .1638(4) .5677(6) -.0686(3) .036(4) Uani ? ? 1.00000 ? ? C211 .1497(7) .6519(9) -.1240(4) .055(6) Uani ? ? 1.00000 ? ? N22 .2484(4) .5608(5) -.0475(3) .032(3) Uani ? ? 1.00000 ? ? C23 .3004(5) .5068(8) -.0961(4) .042(4) Uani ? ? 1.00000 ? ? C24 .3857(4) .5031(7) -.0731(4) .044(4) Uani ? ? 1.00000 ? ? C25 .4021(5) .4280(7) -.0153(4) .042(4) Uani ? ? 1.00000 ? ? C3 .0377(5) .6357(6) -.0076(4) .040(4) Uani ? ? 1.00000 ? ? C4 -.0026(4) .6424(6) .0518(5) .042(4) Uani ? ? 1.00000 ? ? C5 .0320(4) .6052(6) .1091(4) .041(4) Uani ? ? 1.00000 ? ? C6 .1091(4) .5626(5) .1063(3) .034(4) Uani ? ? 1.00000 ? ? C61 .1558(5) .5183(7) .1650(4) .044(5) Uani ? ? 1.00000 ? ? C611 .1396(6) .5834(11) .2283(5) .068(7) Uani ? ? 1.00000 ? ? N62 .2417(4) .5137(6) .1465(3) .036(3) Uani ? ? 1.00000 ? ? C63 .2867(5) .4336(7) .1871(4) .044(5) Uani ? ? 1.00000 ? ? C64 .3736(5) .4326(7) .1701(4) .043(5) Uani ? ? 1.00000 ? ? C65 .3942(4) .3900(6) .1022(4) .040(4) Uani ? ? 1.00000 ? ? Cl1 .37347(13) .71437(18) .27243(11) .0554(12) Uani ? ? 1.00000 ? ? O1 .3642(5) .6191(8) .3110(4) .120(7) Uani ? ? 1.00000 ? ? O2 .3199(4) .7157(5) .2192(3) .083(5) Uani ? ? 1.00000 ? ? O3 .4513(4) .6988(7) .2417(4) .094(5) Uani ? ? 1.00000 ? ? O4 .3770(8) .8124(9) .3041(6) .180(11) Uani ? ? 1.00000 ? ? O0 .4339(4) .6886(5) .0954(3) .045(3) Uani ? ? 1.00000 ? ? H0 .385(4) .517(5) .055(3) .007(18) Uiso ? ? 1.00000 ? ? H21 .151(3) .498(5) -.084(3) .013(14) Uiso ? ? 1.00000 ? ? H211a .175(4) .635(6) -.159(4) .04(2) Uiso ? ? 1.00000 ? ? H211b .163(5) .713(8) -.113(4) .07(3) Uiso ? ? 1.00000 ? ? H211c .091(6) .647(8) -.135(5) .09(4) Uiso ? ? 1.00000 ? ? H22 .264(4) .606(6) -.042(4) .03(3) Uiso ? ? 1.00000 ? ? H23a .288(4) .532(5) -.136(4) .03(2) Uiso ? ? 1.00000 ? ? H23b .275(4) .439(7) -.102(3) .05(2) Uiso ? ? 1.00000 ? ? H24a .406(4) .580(6) -.066(3) .033(18) Uiso ? ? 1.00000 ? ? H24b .415(4) .486(6) -.107(4) .05(2) Uiso ? ? 1.00000 ? ? H25a .376(4) .366(7) -.023(4) .05(2) Uiso ? ? 1.00000 ? ? H25b .458(4) .412(5) -.008(3) .034(18) Uiso ? ? 1.00000 ? ? H3 .014(3) .661(4) -.045(3) .011(14) Uiso ? ? 1.00000 ? ? H4 -.052(4) .664(6) .047(3) .04(2) Uiso ? ? 1.00000 ? ? H5 .008(4) .616(5) .149(3) .028(18) Uiso ? ? 1.00000 ? ? H61 .139(4) .450(6) .172(3) .04(2) Uiso ? ? 1.00000 ? ? H611a .180(7) .558(10) .265(6) .13(4) Uiso ? ? 1.00000 ? ? H611b .087(5) .570(7) .242(4) .06(2) Uiso ? ? 1.00000 ? ? H611c .146(6) .671(9) .213(5) .10(4) Uiso ? ? 1.00000 ? ? H62 .258(4) .564(6) .155(3) .02(2) Uiso ? ? 1.00000 ? ? H63a .259(4) .367(7) .172(3) .04(2) Uiso ? ? 1.00000 ? ? H63b .287(5) .450(7) .233(4) .06(2) Uiso ? ? 1.00000 ? ? H64a .398(4) .391(6) .197(3) .028(18) Uiso ? ? 1.00000 ? ? H64b .394(5) .500(7) .178(4) .06(3) Uiso ? ? 1.00000 ? ? H65a .453(4) .379(5) .103(3) .026(16) Uiso ? ? 1.00000 ? ? H65b .367(5) .322(7) .097(4) .06(3) Uiso ? ? 1.00000 ? ? H0a .429(4) .703(7) .140(4) .05(2) Uiso ? ? 1.00000 ? ? H0b .397(4) .706(6) .082(4) .03(2) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu .0311(3) .0218(3) .0319(3) .0009(4) .0026(4) -.0008(4) Cl .0434(9) .0232(8) .0566(11) -.0028(8) .0016(8) -.0062(8) N0 .037(3) .020(3) .049(4) -.002(3) .000(3) -.004(3) N1 .034(3) .018(3) .037(3) .001(2) .001(3) .000(2) C2 .040(4) .016(3) .042(4) -.003(3) -.003(3) -.003(3) C21 .051(4) .025(4) .033(4) .004(3) -.005(3) -.006(3) C211 .088(8) .047(6) .030(5) .014(5) .003(5) -.003(4) N22 .038(3) .021(3) .036(3) -.003(3) .006(3) -.003(3) C23 .050(4) .037(4) .040(4) -.000(4) .006(3) -.003(4) C24 .046(4) .041(4) .045(4) -.009(4) .017(3) -.008(4) C25 .034(4) .037(4) .055(5) -.002(3) .008(4) -.017(4) C3 .045(4) .020(3) .055(5) .001(3) -.014(4) -.001(3) C4 .030(4) .024(4) .073(6) .001(3) -.002(4) -.005(4) C5 .038(4) .029(4) .055(5) .001(3) .009(4) -.006(4) C6 .040(4) .022(3) .040(4) -.003(3) .006(3) -.001(3) C61 .046(4) .040(5) .046(5) .004(4) .014(3) .010(4) C611 .063(6) .100(9) .041(5) .029(6) .011(5) .005(5) N62 .042(3) .029(3) .035(3) .000(3) .000(3) -.001(3) C63 .051(4) .039(5) .042(5) .002(4) -.003(4) .011(4) C64 .052(5) .032(4) .046(5) .008(4) -.013(4) .009(4) C65 .028(4) .027(4) .065(5) -.001(3) -.004(4) -.003(4) Cl1 .0668(13) .0471(11) .0524(11) .0157(10) -.0174(10) -.0033(10) O1 .097(6) .159(8) .103(6) -.038(6) -.033(5) .086(6) O2 .103(5) .060(4) .086(5) .017(4) -.042(4) -.005(4) O3 .081(5) .108(6) .093(5) .006(5) -.002(4) .007(5) O4 .212(12) .144(9) .184(10) .049(8) -.066(9) -.121(8) O0 .044(3) .035(3) .055(4) .004(3) .004(3) .004(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Cu Cl . . 2.541(2) ? Cu N0 . . 1.994(6) ? Cu N1 . . 1.932(5) ? Cu N22 . . 2.056(6) ? Cu N62 . . 2.041(6) ? N0 C25 . . 1.483(11) ? N0 C65 . . 1.484(10) ? N0 H0 . . .66(6) ? N1 C2 . . 1.347(9) ? N1 C6 . . 1.333(9) ? C2 C21 . . 1.514(10) ? C2 C3 . . 1.385(10) ? C21 C211 . . 1.534(12) ? C21 N22 . . 1.487(10) ? C21 H21 . . .93(6) ? C211 H211a . . .86(8) ? C211 H211b . . .80(10) ? C211 H211c . . 1.01(10) ? N22 C23 . . 1.470(10) ? N22 H22 . . .61(8) ? C23 C24 . . 1.509(11) ? C23 H23a . . .88(7) ? C23 H23b . . .92(8) ? C24 C25 . . 1.508(12) ? C24 H24a . . 1.00(7) ? C24 H24b . . .88(7) ? C25 H25a . . .88(8) ? C25 H25b . . .98(7) ? C3 C4 . . 1.385(12) ? C3 H3 . . .91(5) ? C4 C5 . . 1.375(12) ? C4 H4 . . .88(7) ? C5 C6 . . 1.395(10) ? C5 H5 . . .92(6) ? C6 C61 . . 1.524(10) ? C61 C611 . . 1.529(13) ? C61 N62 . . 1.494(10) ? C61 H61 . . .89(8) ? C611 H611a . . 1.06(12) ? C611 H611b . . .94(8) ? C611 H611c . . 1.10(11) ? N62 C63 . . 1.477(11) ? N62 H62 . . .69(7) ? C63 C64 . . 1.503(12) ? C63 H63a . . .97(8) ? C63 H63b . . .96(8) ? C64 C65 . . 1.511(12) ? C64 H64a . . .85(7) ? C64 H64b . . .90(9) ? C65 H65a . . 1.00(6) ? C65 H65b . . .95(8) ? Cl1 O1 . . 1.399(10) ? Cl1 O2 . . 1.406(7) ? Cl1 O3 . . 1.461(8) ? Cl1 O4 . . 1.347(11) ? O0 H0a . . .93(8) ? O0 H0b . . .71(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Cl Cu N0 . . . 94.7(2) ? Cl Cu N1 . . . 94.64(15) ? Cl Cu N22 . . . 100.10(17) ? Cl Cu N62 . . . 102.8(2) ? N0 Cu N1 . . . 170.7(2) ? N0 Cu N22 . . . 97.6(3) ? N0 Cu N62 . . . 95.5(3) ? N1 Cu N22 . . . 81.3(2) ? N1 Cu N62 . . . 81.9(2) ? N22 Cu N62 . . . 152.5(3) ? Cu N0 C25 . . . 113.5(5) ? Cu N0 C65 . . . 113.7(5) ? Cu N0 H0 . . . 101(5) ? C25 N0 C65 . . . 110.0(6) ? C25 N0 H0 . . . 109(5) ? C65 N0 H0 . . . 109(5) ? Cu N1 C2 . . . 118.7(4) ? Cu N1 C6 . . . 118.7(4) ? C2 N1 C6 . . . 122.5(6) ? N1 C2 C21 . . . 113.9(6) ? N1 C2 C3 . . . 119.7(6) ? C21 C2 C3 . . . 126.4(6) ? C2 C21 C211 . . . 113.0(7) ? C2 C21 N22 . . . 108.4(5) ? C2 C21 H21 . . . 107(3) ? C211 C21 N22 . . . 113.3(7) ? C211 C21 H21 . . . 108(3) ? N22 C21 H21 . . . 106(3) ? C21 C211 H211a . . . 112(5) ? C21 C211 H211b . . . 111(7) ? C21 C211 H211c . . . 106(6) ? H211a C211 H211b . . . 108(8) ? H211a C211 H211c . . . 107(7) ? H211b C211 H211c . . . 113(9) ? Cu N22 C21 . . . 109.3(4) ? Cu N22 C23 . . . 115.9(5) ? Cu N22 H22 . . . 98(7) ? C21 N22 C23 . . . 113.7(6) ? C21 N22 H22 . . . 115(7) ? C23 N22 H22 . . . 104(7) ? N22 C23 C24 . . . 111.8(6) ? N22 C23 H23a . . . 108(4) ? N22 C23 H23b . . . 102(4) ? C24 C23 H23a . . . 121(4) ? C24 C23 H23b . . . 117(5) ? H23a C23 H23b . . . 94(6) ? C23 C24 C25 . . . 115.6(7) ? C23 C24 H24a . . . 110(4) ? C23 C24 H24b . . . 107(5) ? C25 C24 H24a . . . 113(4) ? C25 C24 H24b . . . 112(5) ? H24a C24 H24b . . . 98(6) ? N0 C25 C24 . . . 115.1(7) ? N0 C25 H25a . . . 104(5) ? N0 C25 H25b . . . 106(4) ? C24 C25 H25a . . . 106(5) ? C24 C25 H25b . . . 115(4) ? H25a C25 H25b . . . 110(6) ? C2 C3 C4 . . . 118.8(7) ? C2 C3 H3 . . . 121(3) ? C4 C3 H3 . . . 120(3) ? C3 C4 C5 . . . 120.5(7) ? C3 C4 H4 . . . 113(4) ? C5 C4 H4 . . . 126(4) ? C4 C5 C6 . . . 118.7(7) ? C4 C5 H5 . . . 122(4) ? C6 C5 H5 . . . 119(4) ? N1 C6 C5 . . . 119.8(6) ? N1 C6 C61 . . . 114.9(6) ? C5 C6 C61 . . . 125.2(7) ? C6 C61 C611 . . . 112.5(7) ? C6 C61 N62 . . . 108.3(6) ? C6 C61 H61 . . . 106(5) ? C611 C61 N62 . . . 113.8(7) ? C611 C61 H61 . . . 107(5) ? N62 C61 H61 . . . 109(5) ? C61 C611 H611a . . . 109(7) ? C61 C611 H611b . . . 110(5) ? C61 C611 H611c . . . 104(5) ? H611a C611 H611b . . . 109(8) ? H611a C611 H611c . . . 115(9) ? H611b C611 H611c . . . 110(7) ? Cu N62 C61 . . . 110.5(4) ? Cu N62 C63 . . . 116.4(5) ? Cu N62 H62 . . . 107(5) ? C61 N62 C63 . . . 112.2(6) ? C61 N62 H62 . . . 107(5) ? C63 N62 H62 . . . 103(5) ? N62 C63 C64 . . . 112.0(7) ? N62 C63 H63a . . . 97(4) ? N62 C63 H63b . . . 115(5) ? C64 C63 H63a . . . 113(4) ? C64 C63 H63b . . . 102(5) ? H63a C63 H63b . . . 118(6) ? C63 C64 C65 . . . 115.7(7) ? C63 C64 H64a . . . 109(4) ? C63 C64 H64b . . . 108(5) ? C65 C64 H64a . . . 106(4) ? C65 C64 H64b . . . 113(5) ? H64a C64 H64b . . . 104(7) ? N0 C65 C64 . . . 113.0(6) ? N0 C65 H65a . . . 111(3) ? N0 C65 H65b . . . 109(5) ? C64 C65 H65a . . . 105(3) ? C64 C65 H65b . . . 107(5) ? H65a C65 H65b . . . 112(6) ? O1 Cl1 O2 . . . 111.5(5) ? O1 Cl1 O3 . . . 103.5(5) ? O1 Cl1 O4 . . . 117.4(6) ? O2 Cl1 O3 . . . 104.4(4) ? O2 Cl1 O4 . . . 112.6(6) ? O3 Cl1 O4 . . . 106.0(6) ? H0a O0 H0b . . . 104(7) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cu Cl 3.687(2) . 7 ? Cu C2 2.836(7) . . ? Cu C21 2.909(7) . . ? Cu C23 3.005(8) . . ? Cu C24 3.292(8) . . ? Cu C25 2.921(8) . . ? Cu C6 2.825(7) . . ? Cu C61 2.921(8) . . ? Cu C63 3.005(8) . . ? Cu C64 3.310(8) . . ? Cu C65 2.925(7) . . ? Cu O0 3.919(6) . . ? Cu H0 2.22(6) . . ? Cu H21 3.17(5) . . ? Cu H22 2.23(8) . . ? Cu H23b 3.13(7) . . ? Cu H24a 3.57(6) . . ? Cu H25a 2.97(7) . . ? Cu H61 3.25(7) . . ? Cu H62 2.34(7) . . ? Cu H63a 3.01(7) . . ? Cu H64b 3.55(8) . . ? Cu H65b 3.03(8) . . ? Cu H0b 3.54(7) . . ? Cl N0 3.356(7) . . ? Cl N0 4.272(7) . '7 545' ? Cl N1 3.807(5) . '7 545' ? Cl N1 3.314(5) . . ? Cl C2 3.920(7) . '7 545' ? Cl C21 3.855(7) . . ? Cl N22 3.538(6) . . ? Cl N22 3.301(6) . '7 545' ? Cl C23 3.811(9) . . ? Cl C25 3.627(8) . . ? Cl N62 4.293(7) . '7 545' ? Cl N62 3.594(7) . . ? Cl C63 3.854(9) . . ? Cl C65 3.582(7) . . ? Cl O0 3.151(6) . '7 545' ? Cl H21 3.44(6) . . ? Cl H22 2.74(8) . '7 545' ? Cl H23b 3.27(7) . . ? Cl H25a 3.01(7) . . ? Cl H4 3.12(7) . '5 565' ? Cl H63a 3.18(7) . . ? Cl H65b 2.96(8) . . ? Cl H0a 3.53(8) . '7 545' ? Cl H0b 2.45(7) . '7 545' ? N0 N1 3.913(8) . . ? N0 N22 3.048(9) . . ? N0 C23 3.201(10) . . ? N0 C24 2.524(10) . . ? N0 N62 2.986(9) . . ? N0 C63 3.165(11) . . ? N0 C64 2.498(11) . . ? N0 O0 3.030(9) . . ? N0 H22 3.06(8) . . ? N0 H24a 2.76(7) . . ? N0 H24b 3.27(7) . . ? N0 H25a 1.90(8) . . ? N0 H25b 1.99(7) . . ? N0 H25b 3.34(7) . '5 665' ? N0 H62 3.10(6) . . ? N0 H63a 3.35(7) . . ? N0 H64a 3.19(6) . . ? N0 H64b 2.69(8) . . ? N0 H65a 2.07(6) . . ? N0 H65b 2.01(8) . . ? N0 H0b 3.00(8) . . ? N1 C21 2.399(9) . . ? N1 N22 2.600(8) . . ? N1 C3 2.361(9) . . ? N1 C4 2.718(9) . . ? N1 C5 2.360(9) . . ? N1 C61 2.410(9) . . ? N1 C611 3.666(11) . . ? N1 N62 2.604(8) . . ? N1 H21 2.78(5) . . ? N1 H22 2.78(8) . . ? N1 H3 3.19(5) . . ? N1 H5 3.18(6) . . ? N1 H61 2.81(7) . . ? N1 H62 2.87(6) . . ? N1 H65b 3.38(8) . 7 ? C2 C211 2.541(12) . . ? C2 N22 2.435(9) . . ? C2 C4 2.384(10) . . ? C2 C5 2.751(11) . . ? C2 C6 2.349(10) . . ? C2 H21 2.00(5) . . ? C2 H211c 2.69(10) . . ? C2 H22 2.64(7) . . ? C2 H3 2.02(5) . . ? C21 C23 2.477(11) . . ? C21 C3 2.588(11) . . ? C21 H211a 2.01(8) . . ? C21 H211b 1.97(9) . . ? C21 H211c 2.05(10) . . ? C21 H22 1.83(7) . . ? C21 H23a 2.53(7) . . ? C21 H23b 2.53(7) . . ? C211 N22 2.523(13) . . ? C211 H21 2.03(6) . . ? C211 H22 2.60(8) . . ? N22 C24 2.468(10) . . ? N22 C25 3.111(10) . . ? N22 N62 3.980(9) . . ? N22 H0 3.15(6) . . ? N22 H21 1.96(5) . . ? N22 H211a 2.72(8) . . ? N22 H211b 2.68(9) . . ? N22 H211c 3.35(10) . . ? N22 H23a 1.94(7) . . ? N22 H23b 1.89(8) . . ? N22 H24a 2.68(6) . . ? N22 H24b 3.19(7) . . ? N22 H25a 3.22(8) . . ? C23 C25 2.553(11) . . ? C23 H21 2.53(5) . . ? C23 H22 1.72(8) . . ? C23 H24a 2.07(6) . . ? C23 H24b 1.96(7) . . ? C23 H25a 2.59(8) . . ? C24 H0 2.61(6) . . ? C24 H22 2.46(7) . . ? C24 H23a 2.11(7) . . ? C24 H23b 2.09(7) . . ? C24 H25a 1.95(8) . . ? C24 H25b 2.11(7) . . ? C25 C65 2.431(12) . . ? C25 H0 1.81(6) . . ? C25 H24a 2.11(7) . . ? C25 H24b 2.01(7) . . ? C25 H65a 2.62(6) . . ? C25 H65b 2.68(8) . . ? C3 C5 2.397(12) . . ? C3 C6 2.749(11) . . ? C3 H4 1.91(7) . . ? C4 C6 2.383(10) . . ? C4 H3 2.00(6) . . ? C4 H5 2.02(6) . . ? C5 C61 2.593(11) . . ? C5 Cl1 3.824(8) . '6 455' ? C5 H4 2.02(7) . . ? C6 C611 2.539(12) . . ? C6 N62 2.447(9) . . ? C6 H5 2.01(6) . . ? C6 H61 1.97(7) . . ? C6 H611c 2.60(10) . . ? C6 H62 2.70(6) . . ? C61 C63 2.467(11) . . ? C61 H611a 2.13(12) . . ? C61 H611b 2.04(8) . . ? C61 H611c 2.08(11) . . ? C61 H62 1.82(6) . . ? C61 H63a 2.52(8) . . ? C611 N62 2.533(12) . . ? C611 H61 1.98(8) . . ? C611 H62 2.50(6) . . ? N62 C64 2.471(11) . . ? N62 C65 3.099(10) . . ? N62 Cl1 4.160(7) . . ? N62 O2 3.138(9) . . ? N62 H0 3.03(6) . . ? N62 H61 1.97(7) . . ? N62 H611a 2.68(12) . . ? N62 H611b 3.31(8) . . ? N62 H611c 2.83(11) . . ? N62 H63a 1.86(8) . . ? N62 H63b 2.07(8) . . ? N62 H64a 3.19(7) . . ? N62 H64b 2.64(8) . . ? N62 H65b 3.29(8) . . ? C63 C65 2.552(11) . . ? C63 H61 2.52(7) . . ? C63 H62 1.77(7) . . ? C63 H64a 1.96(7) . . ? C63 H64b 1.98(9) . . ? C63 H65b 2.64(8) . . ? C64 H0 2.55(6) . . ? C64 H62 2.52(7) . . ? C64 H63a 2.08(7) . . ? C64 H63b 1.95(8) . . ? C64 H65a 2.01(6) . . ? C64 H65b 2.00(8) . . ? C65 H0 1.81(6) . . ? C65 H25a 2.58(7) . . ? C65 H25b 2.49(6) . . ? C65 H63a 2.69(7) . . ? C65 H64a 1.93(6) . . ? C65 H64b 2.04(8) . . ? Cl1 O0 3.747(7) . . ? Cl1 H5 3.01(6) . 6 ? Cl1 H61 3.50(7) . 7 ? Cl1 H62 3.56(6) . . ? Cl1 H63a 3.54(7) . 7 ? Cl1 H63b 3.59(8) . . ? Cl1 H64b 3.23(9) . . ? Cl1 H0a 2.85(8) . . ? O1 O2 2.319(11) . . ? O1 O3 2.246(11) . . ? O1 O4 2.346(15) . . ? O1 H21 2.57(5) . '2 565' ? O1 H5 2.55(6) . 6 ? O2 O3 2.266(10) . . ? O2 O4 2.291(13) . . ? O2 H62 2.47(7) . . ? O2 H63a 2.46(8) . 7 ? O2 H0a 2.44(8) . . ? O3 O4 2.245(14) . . ? O3 O0 2.988(10) . . ? O3 H5 2.61(6) . 6 ? O3 H0a 2.10(8) . . ? O4 H23a 2.70(7) . '8 565' ? O0 H0 2.37(6) . . ? O0 H3 2.48(5) . '3 565' ? H0 H25b 2.19(9) . . ? H0 H65a 2.24(8) . . ? H0 H0b 2.36(9) . . ? H21 H211a 2.28(9) . . ? H21 H211c 2.30(12) . . ? H21 H23b 2.25(9) . . ? H211a H211b 1.34(12) . . ? H211a H211c 1.51(13) . . ? H211a H23a 2.31(10) . . ? H211b H211c 1.51(14) . . ? H211c H3 2.24(11) . . ? H22 H23a 2.13(10) . . ? H22 H23b 2.35(11) . . ? H23a H23b 1.32(10) . . ? H23a H24b 2.28(10) . . ? H23a H611a 2.35(14) . '2 564' ? H24a H24b 1.42(10) . . ? H24b H25a 2.34(10) . . ? H24b H25b 2.33(10) . . ? H25a H25b 1.53(10) . . ? H25b H65a 2.29(8) . . ? H3 H4 2.19(9) . . ? H4 H5 2.38(9) . . ? H5 H611b 2.37(10) . . ? H61 H611b 2.21(11) . . ? H61 H63a 2.26(10) . . ? H611a H611b 1.63(14) . . ? H611a H611c 1.82(16) . . ? H611a H63b 2.32(14) . . ? H611b H611c 1.68(14) . . ? H62 H63a 2.40(10) . . ? H62 H63b 2.16(10) . . ? H63a H63b 1.66(11) . . ? H63b H64a 2.13(10) . . ? H63b H64b 2.20(11) . . ? H64a H64b 1.38(11) . . ? H64a H65a 2.13(9) . . ? H64a H65b 2.27(10) . . ? H64b H65a 2.33(10) . . ? H65a H65b 1.61(10) . . ? H0a H0b 1.30(11) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1992 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 22 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _reflns_number_observed ? _reflns_d_resolution_high .731 _reflns_d_resolution_low 10.126 _diffrn_reflns_av_sigmaI/netI .17 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .146 _refine_ls_wR_factor_all .081 _refine_ls_goodness_of_fit_all 1.205 _refine_ls_shift/su_mean .002 #===END