# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 2004-04-27 _audit_creation_method 'by CrystalStructure v3.5.1' _audit_update_record ? _publ_contact_author_name 'Debashis Ray' _publ_contact_author_address ; Department of Chemistry IIT, Kharagpur Kharagpur West Bengal 721302 INDIA ; _publ_contact_author_email DRAY@CHEM.IITKGP.ERNET.IN _publ_section_title ; Structure and Properties of a New Double-Stranded [CuII2]2 Cluster Helicate ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2003). CrystalStructure. Single Crystal Structure Analysis Software. Version 3.5.1. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_exptl_refinement ; The C-bound H atoms (except H11-H13, H24-H26) were placed at their geometrically calculated positions with C-H = 0.95 \%A and in the riding model with U~iso~(H) = 1.2 U~eq~(C). The H atoms on the two uncoordinated water solvate were unable to be located. ; #------------------------------------------------------------------------------ loop_ _publ_manuscript_incl_extra_item '_geom_extra_table_head_3' '_geom_bond_atom_site_label_D' '_geom_bond_atom_site_label_H' '_geom_contact_atom_site_label_A' '_geom_bond_distance_DH' '_geom_contact_distance_HA' '_geom_contact_distance_DA' '_geom_angle_DHA' '_geom_contact_site_symmetry_A' loop_ _publ_author_name 'Debashis Ray' 'Guillem Aromi' 'Manindranath Bera' 'Wing-tak Wong' # # #------------------------------------------------------------------------------ #============================================================================== data__wt0917w _database_code_depnum_ccdc_archive 'CCDC 264417' # RAY:DR-Cu-BT-2ndbat #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H56 Cl4 Cu4 N12 O22 ' _chemical_formula_moiety 'C28 H52 Cu4 N12 O4, 4(Cl O4), 2 (H2 O)' _chemical_formula_weight 1308.81 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 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 -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 22.032(4) _cell_length_b 13.538(2) _cell_length_c 16.990(3) _cell_angle_alpha 90 _cell_angle_beta 100.96(1) _cell_angle_gamma 90 _cell_volume 4975.2(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15503 _cell_measurement_theta_min 1.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298(1) #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.747 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2672.00 _exptl_absorpt_coefficient_mu 1.989 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type CCD _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15503 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_theta_max 27.51 _diffrn_measured_fraction_theta_max 0.9764 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.9764 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5828 _reflns_number_gt 3882 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.0430 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 3906 _refine_ls_number_parameters 360 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^) + 0.0450]' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 0.64 _refine_diff_density_min -0.44 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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(1) Cu 0.02686(2) 0.19921(4) 0.16645(3) 0.0427(1) Uani 1.00 1 d . . . Cu(2) Cu -0.04904(2) 0.43539(4) 0.16474(3) 0.04196(13) Uani 1.00 1 d . . . Cl(1) Cl 0.07014(7) 0.71571(10) 0.03566(8) 0.0699(4) Uani 1.00 1 d . . . Cl(2) Cl 0.34056(6) 0.41468(10) 0.10305(9) 0.0711(4) Uani 1.00 1 d . . . O(1) O 0.03858(12) 0.4211(2) 0.1866(2) 0.0438(8) Uani 1.00 1 d . . . O(2) O -0.05512(12) 0.2154(2) 0.1883(2) 0.0428(8) Uani 1.00 1 d . . . O(3) O 0.0488(2) 0.6218(3) 0.0066(3) 0.108(2) Uani 1.00 1 d . . . O(4) O 0.1332(2) 0.7231(5) 0.0338(3) 0.139(2) Uani 1.00 1 d . . . O(5) O 0.0381(3) 0.7884(3) -0.0146(2) 0.119(2) Uani 1.00 1 d . . . O(6) O 0.0609(2) 0.7292(4) 0.1154(2) 0.111(2) Uani 1.00 1 d . . . O(7) O 0.3247(3) 0.4506(5) 0.1748(4) 0.150(3) Uani 1.00 1 d . . . O(8) O 0.2888(3) 0.4166(6) 0.0460(3) 0.176(3) Uani 1.00 1 d . . . O(9) O 0.3575(4) 0.3249(5) 0.1194(6) 0.248(5) Uani 1.00 1 d . . . O(10) O 0.3847(2) 0.4733(5) 0.0796(3) 0.164(3) Uani 1.00 1 d . . . O(11) O 0.3168(3) 0.2589(10) 0.2786(5) 0.294(5) Uani 1.00 1 d . . . N(1) N 0.0624(1) 0.3362(2) 0.1645(2) 0.0398(9) Uani 1.00 1 d . . . N(2) N 0.1070(2) 0.1703(3) 0.1396(2) 0.0517(11) Uani 1.00 1 d . . . N(3) N 0.0135(2) 0.0508(3) 0.1535(2) 0.0534(11) Uani 1.00 1 d . . . N(4) N -0.0847(1) 0.2999(2) 0.1629(2) 0.0400(9) Uani 1.00 1 d . . . N(5) N -0.1359(2) 0.4659(3) 0.1279(2) 0.0501(10) Uani 1.00 1 d . . . N(6) N -0.0367(2) 0.5824(3) 0.1514(2) 0.0486(11) Uani 1.00 1 d . . . C(1) C 0.1546(2) 0.4335(4) 0.1559(3) 0.069(2) Uani 1.00 1 d . . . C(2) C 0.1184(2) 0.3401(3) 0.1518(3) 0.0484(12) Uani 1.00 1 d . . . C(3) C 0.1430(2) 0.2421(4) 0.1344(3) 0.055(1) Uani 1.00 1 d . . . C(4) C 0.2057(3) 0.2344(5) 0.1143(4) 0.097(2) Uani 1.00 1 d . . . C(5) C 0.1177(2) 0.0659(4) 0.1235(3) 0.062(2) Uani 1.00 1 d . . . C(6) C 0.0541(2) 0.0225(4) 0.0962(3) 0.064(2) Uani 1.00 1 d . . . C(7) C 0.0256(3) -0.0118(4) 0.2261(4) 0.071(2) Uani 1.00 1 d . . . C(8) C -0.1801(2) 0.2036(4) 0.1444(3) 0.068(2) Uani 1.00 1 d . . . C(9) C -0.1441(2) 0.2958(3) 0.1432(3) 0.0461(11) Uani 1.00 1 d . . . C(10) C -0.1725(2) 0.3932(4) 0.1177(3) 0.0550(13) Uani 1.00 1 d . . . C(11) C -0.2401(2) 0.3992(5) 0.0835(4) 0.108(2) Uani 1.00 1 d . . . C(12) C -0.1484(2) 0.5689(3) 0.1046(3) 0.063(1) Uani 1.00 1 d . . . C(13) C -0.0893(2) 0.6102(3) 0.0857(3) 0.060(1) Uani 1.00 1 d . . . C(14) C -0.0319(2) 0.6465(4) 0.2228(3) 0.058(2) Uani 1.00 1 d . . . H(1) H 0.1732(2) 0.4386(4) 0.1100(3) 0.083(2) Uiso 1.00 1 c . . . H(2) H 0.1278(2) 0.4882(4) 0.1574(3) 0.083(2) Uiso 1.00 1 c . . . H(3) H 0.1859(2) 0.4334(4) 0.2029(3) 0.083(2) Uiso 1.00 1 c . . . H(4) H 0.2207(3) 0.2987(5) 0.1062(4) 0.116(3) Uiso 1.00 1 c . . . H(5) H 0.2034(3) 0.1966(5) 0.0667(4) 0.116(3) Uiso 1.00 1 c . . . H(6) H 0.2329(3) 0.2030(5) 0.1570(4) 0.116(3) Uiso 1.00 1 c . . . H(7) H 0.1415(2) 0.0597(4) 0.0827(3) 0.075(2) Uiso 1.00 1 c . . . H(8) H 0.1384(2) 0.0338(4) 0.1708(3) 0.075(2) Uiso 1.00 1 c . . . H(9) H 0.0369(2) 0.0470(4) 0.0443(3) 0.077(2) Uiso 1.00 1 c . . . H(10) H 0.0571(2) -0.0474(4) 0.0942(3) 0.077(2) Uiso 1.00 1 c . . . H(11) H -0.023(2) 0.043(3) 0.127(3) 0.051(13) Uiso 1.00 1 c . . . H(12) H 0.065(3) 0.002(4) 0.254(3) 0.08(2) Uiso 1.00 1 c . . . H(13) H 0.035(3) -0.075(4) 0.212(3) 0.09(2) Uiso 1.00 1 c . . . H(14) H -0.1554(2) 0.1556(4) 0.1764(3) 0.082(2) Uiso 1.00 1 c . . . H(15) H -0.1922(2) 0.1792(4) 0.0912(3) 0.082(2) Uiso 1.00 1 c . . . H(16) H -0.2159(2) 0.2167(4) 0.1662(3) 0.082(2) Uiso 1.00 1 c . . . H(17) H -0.2581(2) 0.3355(5) 0.0843(4) 0.130(3) Uiso 1.00 1 c . . . H(18) H -0.2592(2) 0.4435(5) 0.1146(4) 0.130(3) Uiso 1.00 1 c . . . H(19) H -0.2458(2) 0.4223(5) 0.0298(4) 0.130(3) Uiso 1.00 1 c . . . H(20) H -0.1601(2) 0.6048(3) 0.1474(3) 0.075(2) Uiso 1.00 1 c . . . H(21) H -0.1806(2) 0.5726(3) 0.0587(3) 0.075(2) Uiso 1.00 1 c . . . H(22) H -0.0921(2) 0.6801(3) 0.0817(3) 0.072(2) Uiso 1.00 1 c . . . H(23) H -0.0825(2) 0.5837(3) 0.0363(3) 0.072(2) Uiso 1.00 1 c . . . H(24) H -0.010(2) 0.585(3) 0.135(3) 0.04(2) Uiso 1.00 1 c . . . H(25) H -0.041(2) 0.708(4) 0.204(3) 0.07(2) Uiso 1.00 1 c . . . H(26) H -0.065(2) 0.624(4) 0.248(3) 0.08(2) Uiso 1.00 1 c . . . 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(1) 0.0397(3) 0.0374(3) 0.0518(3) 0.0040(2) 0.0106(2) -0.0020(2) Cu(2) 0.0372(3) 0.0366(3) 0.0501(3) 0.0038(2) 0.0031(2) 0.0009(2) Cl(1) 0.0850(9) 0.0710(9) 0.0547(7) -0.0133(7) 0.0162(6) 0.0063(6) Cl(2) 0.0619(7) 0.0640(8) 0.0817(9) -0.0078(6) -0.0010(7) -0.0033(7) O(1) 0.039(1) 0.036(1) 0.056(2) 0.0009(12) 0.0081(13) -0.0002(12) O(2) 0.039(1) 0.037(2) 0.051(2) 0.0031(12) 0.0063(12) 0.0013(12) O(3) 0.142(4) 0.064(3) 0.125(4) -0.014(3) 0.040(3) -0.001(3) O(4) 0.083(3) 0.230(7) 0.105(4) -0.048(4) 0.020(3) -0.030(4) O(5) 0.207(6) 0.080(3) 0.066(3) 0.039(3) 0.013(3) 0.005(2) O(6) 0.139(4) 0.143(4) 0.056(2) -0.033(3) 0.030(2) 0.004(3) O(7) 0.149(5) 0.174(6) 0.144(5) -0.056(4) 0.068(4) -0.046(4) O(8) 0.107(4) 0.286(9) 0.114(4) -0.071(5) -0.032(3) 0.062(5) O(9) 0.266(9) 0.121(5) 0.374(13) 0.120(6) 0.105(9) 0.056(6) O(10) 0.117(4) 0.263(8) 0.125(4) -0.116(5) 0.052(3) -0.060(5) O(11) 0.112(5) 0.59(2) 0.165(7) -0.041(8) -0.002(5) 0.133(9) N(1) 0.037(2) 0.041(2) 0.041(2) 0.002(1) 0.006(1) -0.000(1) N(2) 0.050(2) 0.052(2) 0.055(2) 0.011(2) 0.014(2) -0.004(2) N(3) 0.050(2) 0.044(2) 0.063(3) 0.005(2) 0.002(2) -0.006(2) N(4) 0.039(2) 0.040(2) 0.040(2) 0.003(1) 0.005(1) -0.003(1) N(5) 0.044(2) 0.048(2) 0.054(2) 0.012(2) -0.001(2) -0.002(2) N(6) 0.052(2) 0.040(2) 0.053(2) 0.007(2) 0.008(2) 0.004(2) C(1) 0.052(3) 0.074(3) 0.088(4) -0.014(3) 0.027(3) -0.003(3) C(2) 0.042(2) 0.052(3) 0.054(3) 0.001(2) 0.014(2) -0.000(2) C(3) 0.043(2) 0.065(3) 0.058(3) 0.005(2) 0.015(2) -0.004(2) C(4) 0.058(3) 0.093(5) 0.151(6) 0.002(3) 0.048(4) -0.030(4) C(5) 0.062(3) 0.055(3) 0.074(3) 0.015(2) 0.023(3) -0.006(3) C(6) 0.080(3) 0.050(3) 0.064(3) 0.008(3) 0.015(3) -0.014(2) C(7) 0.082(4) 0.044(3) 0.090(4) 0.011(3) 0.027(3) 0.007(3) C(8) 0.046(3) 0.060(3) 0.094(4) -0.009(2) 0.001(3) -0.006(3) C(9) 0.036(2) 0.048(2) 0.051(3) 0.001(2) 0.000(2) -0.006(2) C(10) 0.041(2) 0.059(3) 0.061(3) 0.007(2) -0.002(2) -0.007(2) C(11) 0.050(3) 0.081(4) 0.173(7) 0.008(3) -0.029(4) 0.007(4) C(12) 0.058(3) 0.051(3) 0.070(3) 0.018(2) -0.011(2) 0.000(2) C(13) 0.075(3) 0.049(3) 0.051(3) 0.011(2) -0.002(2) 0.007(2) C(14) 0.063(3) 0.045(3) 0.061(3) 0.008(2) 0.002(2) -0.004(2) #============================================================================== _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics 'ORTEP-3 (Ferrugia, 1999)' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu(1) O(2) 1.924(3) yes . . Cu(1) N(1) 2.015(3) yes . . Cu(1) N(2) 1.944(4) yes . . Cu(1) N(3) 2.036(4) yes . . Cu(2) O(1) 1.905(3) yes . . Cu(2) N(4) 1.994(3) yes . . Cu(2) N(5) 1.942(3) yes . . Cu(2) N(6) 2.026(4) yes . . Cl(1) O(3) 1.412(4) yes . . Cl(1) O(4) 1.400(5) yes . . Cl(1) O(5) 1.403(5) yes . . Cl(1) O(6) 1.420(4) yes . . Cl(2) O(7) 1.416(6) yes . . Cl(2) O(8) 1.349(5) yes . . Cl(2) O(9) 1.287(7) yes . . Cl(2) O(10) 1.371(6) yes . . O(1) N(1) 1.347(4) yes . . O(2) N(4) 1.346(4) yes . . N(1) C(2) 1.294(5) yes . . N(2) C(3) 1.270(6) yes . . N(2) C(5) 1.468(6) yes . . N(3) C(6) 1.492(7) yes . . N(3) C(7) 1.479(7) yes . . N(3) H(11) 0.84(4) no . . N(4) C(9) 1.288(5) yes . . N(5) C(10) 1.263(6) yes . . N(5) C(12) 1.461(6) yes . . N(6) C(13) 1.496(6) yes . . N(6) C(14) 1.479(7) yes . . N(6) H(24) 0.71(5) no . . C(1) C(2) 1.490(7) yes . . C(1) H(1) 0.950(8) no . . C(1) H(2) 0.950(7) no . . C(1) H(3) 0.950(7) no . . C(2) C(3) 1.483(7) yes . . C(3) C(4) 1.487(8) yes . . C(4) H(4) 0.950(9) no . . C(4) H(5) 0.95(1) no . . C(4) H(6) 0.950(9) no . . C(5) C(6) 1.508(7) yes . . C(5) H(7) 0.950(8) no . . C(5) H(8) 0.950(7) no . . C(6) H(9) 0.950(7) no . . C(6) H(10) 0.950(7) no . . C(7) H(12) 0.93(5) no . . C(7) H(13) 0.92(6) no . . C(8) C(9) 1.482(6) yes . . C(8) H(14) 0.950(7) no . . C(8) H(15) 0.950(8) no . . C(8) H(16) 0.950(7) no . . C(9) C(10) 1.489(6) yes . . C(10) C(11) 1.493(6) yes . . C(11) H(17) 0.950(9) no . . C(11) H(18) 0.95(1) no . . C(11) H(19) 0.95(1) no . . C(12) C(13) 1.508(7) yes . . C(12) H(20) 0.950(7) no . . C(12) H(21) 0.950(6) no . . C(13) H(22) 0.950(7) no . . C(13) H(23) 0.950(7) no . . C(14) H(25) 0.90(5) no . . C(14) H(26) 0.96(6) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(2) Cu(1) N(1) 106.3(1) yes . . . O(2) Cu(1) N(2) 174.3(1) yes . . . O(2) Cu(1) N(3) 90.7(1) yes . . . N(1) Cu(1) N(2) 79.0(1) yes . . . N(1) Cu(1) N(3) 162.7(2) yes . . . N(2) Cu(1) N(3) 84.0(2) yes . . . O(1) Cu(2) N(4) 106.9(1) yes . . . O(1) Cu(2) N(5) 170.0(1) yes . . . O(1) Cu(2) N(6) 88.2(1) yes . . . N(4) Cu(2) N(5) 80.2(1) yes . . . N(4) Cu(2) N(6) 164.2(1) yes . . . N(5) Cu(2) N(6) 84.3(2) yes . . . O(3) Cl(1) O(4) 108.9(3) yes . . . O(3) Cl(1) O(5) 108.9(3) yes . . . O(3) Cl(1) O(6) 110.5(3) yes . . . O(4) Cl(1) O(5) 108.9(3) yes . . . O(4) Cl(1) O(6) 109.6(3) yes . . . O(5) Cl(1) O(6) 110.0(3) yes . . . O(7) Cl(2) O(8) 107.4(4) yes . . . O(7) Cl(2) O(9) 104.4(5) yes . . . O(7) Cl(2) O(10) 110.8(4) yes . . . O(8) Cl(2) O(9) 110.1(5) yes . . . O(8) Cl(2) O(10) 109.3(4) yes . . . O(9) Cl(2) O(10) 114.6(5) yes . . . N(1) O(1) Cu(2) 117.8(2) yes . . . N(4) O(2) Cu(1) 116.7(2) yes . . . C(2) N(1) Cu(1) 115.2(3) yes . . . C(2) N(1) O(1) 116.5(3) yes . . . Cu(1) N(1) O(1) 127.4(2) yes . . . C(3) N(2) C(5) 126.9(4) yes . . . C(3) N(2) Cu(1) 118.1(3) yes . . . C(5) N(2) Cu(1) 115.0(3) yes . . . C(6) N(3) C(7) 111.2(4) yes . . . C(6) N(3) H(11) 103(3) no . . . C(6) N(3) Cu(1) 103.4(3) yes . . . C(7) N(3) H(11) 111(3) no . . . C(7) N(3) Cu(1) 118.5(3) yes . . . H(11) N(3) Cu(1) 106(2) no . . . C(9) N(4) Cu(2) 114.9(3) yes . . . C(9) N(4) O(2) 116.9(3) yes . . . Cu(2) N(4) O(2) 127.7(2) yes . . . C(10) N(5) C(12) 128.6(4) yes . . . C(10) N(5) Cu(2) 116.3(3) yes . . . C(12) N(5) Cu(2) 114.4(3) yes . . . C(13) N(6) C(14) 112.9(4) yes . . . C(13) N(6) H(24) 106(3) no . . . C(13) N(6) Cu(2) 103.3(3) yes . . . C(14) N(6) H(24) 110(3) no . . . C(14) N(6) Cu(2) 118.4(3) yes . . . H(24) N(6) Cu(2) 104(3) no . . . C(2) C(1) H(1) 109.5(5) no . . . C(2) C(1) H(2) 109.5(5) no . . . C(2) C(1) H(3) 109.5(5) no . . . H(1) C(1) H(2) 109.5(7) no . . . H(1) C(1) H(3) 109.5(6) no . . . H(2) C(1) H(3) 109.5(7) no . . . C(3) C(2) N(1) 113.2(4) yes . . . C(3) C(2) C(1) 123.7(4) yes . . . N(1) C(2) C(1) 123.1(4) yes . . . C(4) C(3) N(2) 125.6(5) yes . . . C(4) C(3) C(2) 120.0(4) yes . . . N(2) C(3) C(2) 114.4(4) yes . . . H(4) C(4) H(5) 109.5(9) no . . . H(4) C(4) H(6) 109.5(7) no . . . H(4) C(4) C(3) 109.5(7) no . . . H(5) C(4) H(6) 109.5(8) no . . . H(5) C(4) C(3) 109.5(6) no . . . H(6) C(4) C(3) 109.5(7) no . . . C(6) C(5) H(7) 110.6(5) no . . . C(6) C(5) H(8) 110.6(5) no . . . C(6) C(5) N(2) 105.1(4) yes . . . H(7) C(5) H(8) 109.5(6) no . . . H(7) C(5) N(2) 110.6(5) no . . . H(8) C(5) N(2) 110.6(5) no . . . H(9) C(6) H(10) 109.5(6) no . . . H(9) C(6) N(3) 109.4(5) no . . . H(9) C(6) C(5) 109.4(6) no . . . H(10) C(6) N(3) 109.4(6) no . . . H(10) C(6) C(5) 109.4(5) no . . . N(3) C(6) C(5) 109.6(4) yes . . . H(12) C(7) H(13) 95(4) no . . . H(12) C(7) N(3) 108(3) no . . . H(13) C(7) N(3) 108(3) no . . . C(9) C(8) H(14) 109.5(5) no . . . C(9) C(8) H(15) 109.5(6) no . . . C(9) C(8) H(16) 109.5(5) no . . . H(14) C(8) H(15) 109.5(6) no . . . H(14) C(8) H(16) 109.5(7) no . . . H(15) C(8) H(16) 109.5(6) no . . . C(10) C(9) N(4) 112.8(4) yes . . . C(10) C(9) C(8) 123.6(3) yes . . . N(4) C(9) C(8) 123.5(4) yes . . . C(11) C(10) N(5) 125.0(4) yes . . . C(11) C(10) C(9) 119.6(4) yes . . . N(5) C(10) C(9) 115.4(4) yes . . . H(17) C(11) H(18) 109.5(9) no . . . H(17) C(11) H(19) 109.5(9) no . . . H(17) C(11) C(10) 109.5(6) no . . . H(18) C(11) H(19) 109.5(8) no . . . H(18) C(11) C(10) 109.5(6) no . . . H(19) C(11) C(10) 109.5(6) no . . . C(13) C(12) H(20) 110.2(5) no . . . C(13) C(12) H(21) 110.2(6) no . . . C(13) C(12) N(5) 106.6(4) yes . . . H(20) C(12) H(21) 109.5(6) no . . . H(20) C(12) N(5) 110.2(5) no . . . H(21) C(12) N(5) 110.2(5) no . . . H(22) C(13) H(23) 109.5(6) no . . . H(22) C(13) N(6) 109.6(5) no . . . H(22) C(13) C(12) 109.6(5) no . . . H(23) C(13) N(6) 109.6(5) no . . . H(23) C(13) C(12) 109.6(5) no . . . N(6) C(13) C(12) 108.9(4) yes . . . H(25) C(14) H(26) 108(4) no . . . H(25) C(14) N(6) 105(3) no . . . H(26) C(14) N(6) 103(3) no . . . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA N(3) H(11) O(10) 3_445 3.062(6) 0.84(4) 2.25(4) 160.7(40) N(6) H(24) O(6) . 3.074(6) 0.71(4) 2.55(4) 132.7(45) loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu(1) Cu(1) 3.2770(7) yes . 55502 Cu(1) O(1) 3.029(3) yes . 55501 Cu(1) O(2) 1.924(3) yes . 55501 Cu(1) O(2) 2.437(3) yes . 55502 Cu(1) O(5) 2.707(4) yes . 56503 Cu(1) N(1) 2.015(3) yes . 55501 Cu(1) N(2) 1.944(4) yes . 55501 Cu(1) N(3) 2.036(4) yes . 55501 Cu(1) N(4) 2.801(3) yes . 55501 Cu(1) N(4) 3.238(3) yes . 55502 Cu(1) C(2) 2.821(4) yes . 55501 Cu(1) C(3) 2.778(5) yes . 55501 Cu(1) C(5) 2.889(5) yes . 55501 Cu(1) C(6) 2.790(5) yes . 55501 Cu(1) C(7) 3.034(6) yes . 55501 Cu(1) H(8) 3.315(5) no . 55501 Cu(1) H(9) 2.962(5) no . 55501 Cu(1) H(11) 2.42(4) no . 55501 Cu(1) H(12) 3.10(5) no . 55501 Cu(1) H(14) 3.553(5) no . 55502 Cu(2) Cu(2) 3.2684(6) yes . 55502 Cu(2) O(1) 1.905(3) yes . 55501 Cu(2) O(1) 2.499(3) yes . 55502 Cu(2) O(2) 3.011(3) yes . 55501 Cu(2) O(3) 3.014(5) yes . 56503 Cu(2) N(1) 2.799(3) yes . 55501 Cu(2) N(1) 3.261(3) yes . 55502 Cu(2) N(4) 1.994(3) yes . 55501 Cu(2) N(5) 1.942(3) yes . 55501 Cu(2) N(6) 2.026(4) yes . 55501 Cu(2) C(9) 2.793(4) yes . 55501 Cu(2) C(10) 2.746(4) yes . 55501 Cu(2) C(12) 2.873(4) yes . 55501 Cu(2) C(13) 2.782(5) yes . 55501 Cu(2) C(14) 3.024(5) yes . 55501 Cu(2) H(20) 3.326(5) no . 55501 Cu(2) H(23) 2.954(5) no . 55501 Cu(2) H(24) 2.30(5) no . 55501 Cu(2) H(26) 2.97(5) no . 55501 Cl(1) N(4) 3.455(4) yes . 56503 Cl(1) H(10) 3.386(5) no . 56501 Cl(1) H(24) 3.19(5) no . 55501 Cl(2) H(4) 3.082(6) no . 55501 Cl(2) H(5) 3.235(7) no . 55507 Cl(2) H(7) 3.273(6) no . 55507 Cl(2) H(11) 3.43(4) no . 55505 Cl(2) H(12) 3.12(5) no . 55506 Cl(2) H(14) 3.486(5) no . 55505 Cl(2) H(19) 3.539(6) no . 56503 O(1) Cu(1) 3.029(3) yes . 55501 O(1) Cu(2) 1.905(3) yes . 55501 O(1) Cu(2) 2.499(3) yes . 55502 O(1) O(1) 2.986(4) yes . 55502 O(1) O(2) 3.470(4) yes . 55501 O(1) O(2) 3.479(4) yes . 55502 O(1) O(3) 3.524(5) yes . 56503 O(1) N(4) 3.133(4) yes . 55501 O(1) N(4) 3.045(4) yes . 55502 O(1) N(5) 3.511(4) yes . 55502 O(1) N(6) 2.738(5) yes . 55501 O(1) N(6) 3.519(5) yes . 55502 O(1) C(1) 2.710(6) yes . 55501 O(1) C(2) 2.246(5) yes . 55501 O(1) C(3) 3.568(6) yes . 55501 O(1) C(14) 3.531(6) yes . 55501 O(1) C(14) 3.434(6) yes . 55502 O(1) H(1) 3.467(6) no . 55501 O(1) H(2) 2.305(6) no . 55501 O(1) H(3) 3.208(5) no . 55501 O(1) H(24) 2.55(4) no . 55501 O(1) H(26) 2.98(5) no . 55502 O(2) Cu(1) 1.924(3) yes . 55501 O(2) Cu(1) 2.437(3) yes . 55502 O(2) Cu(2) 3.011(3) yes . 55501 O(2) O(1) 3.470(4) yes . 55501 O(2) O(1) 3.479(4) yes . 55502 O(2) O(2) 2.891(3) yes . 55502 O(2) O(5) 3.046(5) yes . 56503 O(2) N(1) 3.153(4) yes . 55501 O(2) N(1) 3.018(4) yes . 55502 O(2) N(2) 3.390(5) yes . 55502 O(2) N(3) 2.818(5) yes . 55501 O(2) N(3) 3.477(5) yes . 55502 O(2) C(7) 3.550(6) yes . 55501 O(2) C(7) 3.412(6) yes . 55502 O(2) C(8) 2.718(5) yes . 55501 O(2) C(9) 2.246(4) yes . 55501 O(2) C(10) 3.570(5) yes . 55501 O(2) H(11) 2.71(4) no . 55501 O(2) H(12) 3.07(5) no . 55502 O(2) H(14) 2.325(5) no . 55501 O(2) H(15) 3.191(5) no . 55501 O(2) H(16) 3.491(5) no . 55501 O(3) Cu(2) 3.014(5) yes . 56503 O(3) O(1) 3.524(5) yes . 56503 O(3) O(4) 2.287(7) yes . 55501 O(3) O(5) 2.290(6) yes . 55501 O(3) O(6) 2.327(6) yes . 55501 O(3) N(1) 3.473(5) yes . 56503 O(3) N(4) 3.304(6) yes . 56503 O(3) N(5) 3.463(7) yes . 56503 O(3) N(6) 3.412(7) yes . 55501 O(3) C(13) 3.553(7) yes . 55501 O(3) H(2) 3.342(7) no . 55501 O(3) H(23) 3.072(7) no . 55501 O(3) H(23) 3.005(6) no . 56503 O(3) H(24) 2.78(5) no . 55501 O(4) O(3) 2.287(7) yes . 55501 O(4) O(5) 2.280(7) yes . 55501 O(4) O(6) 2.304(7) yes . 55501 O(4) O(11) 3.204(9) yes . 55506 O(4) N(4) 3.324(6) yes . 56503 O(4) C(8) 3.522(8) yes . 56503 O(4) C(9) 3.073(7) yes . 56503 O(4) C(10) 3.272(7) yes . 56503 O(4) H(15) 3.000(8) no . 56503 O(4) H(17) 2.830(7) no . 55505 O(4) H(19) 3.495(8) no . 56503 O(5) Cu(1) 2.707(4) yes . 56503 O(5) O(2) 3.046(5) yes . 56503 O(5) O(3) 2.290(6) yes . 55501 O(5) O(4) 2.280(7) yes . 55501 O(5) O(6) 2.312(6) yes . 55501 O(5) N(1) 3.476(5) yes . 56503 O(5) N(2) 3.529(6) yes . 56503 O(5) N(3) 3.253(6) yes . 56503 O(5) N(4) 3.134(6) yes . 56503 O(5) C(6) 3.395(7) yes . 56503 O(5) H(9) 2.763(7) no . 56503 O(5) H(10) 2.870(6) no . 56501 O(5) H(11) 2.96(4) no . 56503 O(6) O(3) 2.327(6) yes . 55501 O(6) O(4) 2.304(7) yes . 55501 O(6) O(5) 2.312(6) yes . 55501 O(6) O(11) 2.970(8) yes . 55506 O(6) N(6) 3.074(7) yes . 55501 O(6) C(14) 3.190(8) yes . 55501 O(6) C(14) 3.145(7) yes . 55502 O(6) H(2) 3.596(7) no . 55501 O(6) H(10) 3.044(7) no . 56501 O(6) H(13) 3.22(6) no . 56501 O(6) H(22) 3.376(7) no . 55501 O(6) H(24) 2.55(5) no . 55501 O(6) H(25) 2.94(5) no . 55501 O(6) H(25) 3.20(5) no . 55502 O(6) H(26) 2.71(5) no . 55502 O(7) O(8) 2.228(8) yes . 55501 O(7) O(9) 2.14(1) yes . 55501 O(7) O(10) 2.294(9) yes . 55501 O(7) O(11) 3.16(1) yes . 55501 O(7) C(7) 3.444(8) yes . 55506 O(7) C(8) 3.461(8) yes . 55505 O(7) H(1) 3.314(7) no . 55501 O(7) H(3) 3.193(8) no . 55501 O(7) H(4) 3.135(8) no . 55501 O(7) H(8) 2.829(8) no . 55506 O(7) H(12) 2.60(5) no . 55506 O(7) H(13) 3.34(5) no . 55506 O(7) H(14) 2.808(8) no . 55505 O(7) H(15) 3.396(8) no . 55505 O(8) O(7) 2.228(8) yes . 55501 O(8) O(9) 2.16(1) yes . 55501 O(8) O(10) 2.218(8) yes . 55501 O(8) C(4) 3.405(9) yes . 55501 O(8) C(4) 3.43(1) yes . 55507 O(8) C(11) 3.364(9) yes . 56503 O(8) H(1) 2.968(8) no . 55501 O(8) H(4) 2.536(9) no . 55501 O(8) H(5) 3.575(9) no . 55501 O(8) H(5) 2.48(1) no . 55507 O(8) H(7) 2.919(8) no . 55507 O(8) H(18) 3.284(9) no . 56503 O(8) H(19) 2.617(9) no . 56503 O(8) H(21) 2.695(7) no . 56503 O(9) O(7) 2.14(1) yes . 55501 O(9) O(8) 2.16(1) yes . 55501 O(9) O(10) 2.24(1) yes . 55501 O(9) O(11) 3.14(1) yes . 55501 O(9) C(4) 3.55(1) yes . 55501 O(9) H(4) 3.00(1) no . 55501 O(9) H(5) 3.20(1) no . 55507 O(9) H(6) 3.37(1) no . 55501 O(9) H(12) 3.45(5) no . 55506 O(10) O(7) 2.294(9) yes . 55501 O(10) O(8) 2.218(8) yes . 55501 O(10) O(9) 2.24(1) yes . 55501 O(10) N(3) 3.062(6) yes . 55505 O(10) C(5) 3.483(8) yes . 55507 O(10) C(6) 3.504(8) yes . 55507 O(10) C(7) 3.596(8) yes . 55505 O(10) C(7) 3.516(8) yes . 55506 O(10) H(7) 2.745(7) no . 55507 O(10) H(9) 2.980(8) no . 55507 O(10) H(10) 3.581(8) no . 55507 O(10) H(11) 2.25(4) no . 55505 O(10) H(12) 2.86(5) no . 55506 O(10) H(14) 3.181(8) no . 55505 O(10) H(15) 3.287(8) no . 55505 O(10) H(19) 3.557(8) no . 56503 O(11) O(7) 3.16(1) yes . 55501 O(11) O(9) 3.14(1) yes . 55501 O(11) C(4) 3.362(9) yes . 55501 O(11) C(8) 3.583(9) yes . 55502 O(11) H(4) 3.316(9) no . 55501 O(11) H(6) 2.609(9) no . 55501 O(11) H(16) 2.634(9) no . 55502 O(11) H(17) 3.05(1) no . 55502 O(11) H(18) 3.47(1) no . 55502 N(1) Cu(1) 2.015(3) yes . 55501 N(1) Cu(2) 2.799(3) yes . 55501 N(1) Cu(2) 3.261(3) yes . 55502 N(1) O(2) 3.153(4) yes . 55501 N(1) O(2) 3.018(4) yes . 55502 N(1) O(3) 3.473(5) yes . 56503 N(1) O(5) 3.476(5) yes . 56503 N(1) N(2) 2.518(5) yes . 55501 N(1) N(4) 3.273(4) yes . 55501 N(1) N(4) 2.923(4) yes . 55502 N(1) C(1) 2.450(6) yes . 55501 N(1) C(3) 2.320(6) yes . 55501 N(1) C(9) 3.461(5) yes . 55502 N(1) H(1) 3.099(6) no . 55501 N(1) H(2) 2.529(6) no . 55501 N(1) H(3) 2.980(6) no . 55501 N(2) Cu(1) 1.944(4) yes . 55501 N(2) O(2) 3.390(5) yes . 55502 N(2) O(5) 3.529(6) yes . 56503 N(2) N(1) 2.518(5) yes . 55501 N(2) N(3) 2.664(5) yes . 55501 N(2) C(2) 2.317(6) yes . 55501 N(2) C(4) 2.454(7) yes . 55501 N(2) C(6) 2.362(6) yes . 55501 N(2) C(7) 3.530(7) yes . 55501 N(2) H(4) 3.188(7) no . 55501 N(2) H(5) 2.680(8) no . 55501 N(2) H(6) 2.769(7) no . 55501 N(2) H(7) 2.009(6) no . 55501 N(2) H(8) 2.009(6) no . 55501 N(2) H(9) 2.615(6) no . 55501 N(2) H(10) 3.189(6) no . 55501 N(2) H(11) 3.31(4) no . 55501 N(2) H(12) 3.24(6) no . 55501 N(2) H(14) 3.112(6) no . 55502 N(3) Cu(1) 2.036(4) yes . 55501 N(3) O(2) 2.818(5) yes . 55501 N(3) O(2) 3.477(5) yes . 55502 N(3) O(5) 3.253(6) yes . 56503 N(3) N(2) 2.664(5) yes . 55501 N(3) N(3) 3.441(6) yes . 55502 N(3) C(5) 2.452(7) yes . 55501 N(3) C(7) 2.512(8) yes . 55502 N(3) H(7) 3.272(7) no . 55501 N(3) H(8) 2.720(6) no . 55501 N(3) H(9) 2.018(7) no . 55501 N(3) H(9) 3.587(6) no . 55503 N(3) H(10) 2.018(7) no . 55501 N(3) H(12) 1.97(5) no . 55501 N(3) H(12) 2.63(6) no . 55502 N(3) H(13) 1.98(6) no . 55501 N(3) H(13) 3.19(6) no . 55502 N(4) Cu(1) 2.801(3) yes . 55501 N(4) Cu(1) 3.238(3) yes . 55502 N(4) Cu(2) 1.994(3) yes . 55501 N(4) Cl(1) 3.455(4) yes . 56503 N(4) O(1) 3.133(4) yes . 55501 N(4) O(1) 3.045(4) yes . 55502 N(4) O(3) 3.304(6) yes . 56503 N(4) O(4) 3.324(6) yes . 56503 N(4) O(5) 3.134(6) yes . 56503 N(4) N(1) 3.273(4) yes . 55501 N(4) N(1) 2.923(4) yes . 55502 N(4) N(5) 2.535(5) yes . 55501 N(4) C(2) 3.414(6) yes . 55502 N(4) C(8) 2.443(6) yes . 55501 N(4) C(10) 2.316(5) yes . 55501 N(4) H(14) 2.536(6) no . 55501 N(4) H(15) 2.942(5) no . 55501 N(4) H(16) 3.112(6) no . 55501 N(5) Cu(2) 1.942(3) yes . 55501 N(5) O(1) 3.511(4) yes . 55502 N(5) O(3) 3.463(7) yes . 56503 N(5) N(4) 2.535(5) yes . 55501 N(5) N(6) 2.663(5) yes . 55501 N(5) C(9) 2.328(5) yes . 55501 N(5) C(11) 2.447(6) yes . 55501 N(5) C(13) 2.381(6) yes . 55501 N(5) C(14) 3.524(6) yes . 55501 N(5) H(3) 3.297(7) no . 55502 N(5) H(17) 3.185(6) no . 55501 N(5) H(18) 2.700(6) no . 55501 N(5) H(19) 2.730(6) no . 55501 N(5) H(20) 1.999(6) no . 55501 N(5) H(21) 1.999(6) no . 55501 N(5) H(22) 3.201(6) no . 55501 N(5) H(23) 2.655(6) no . 55501 N(5) H(24) 3.20(4) no . 55501 N(5) H(26) 3.16(5) no . 55501 N(6) Cu(2) 2.026(4) yes . 55501 N(6) O(1) 2.738(5) yes . 55501 N(6) O(1) 3.519(5) yes . 55502 N(6) O(3) 3.412(7) yes . 55501 N(6) O(6) 3.074(7) yes . 55501 N(6) N(5) 2.663(5) yes . 55501 N(6) N(6) 3.432(5) yes . 55502 N(6) C(12) 2.445(6) yes . 55501 N(6) C(14) 2.526(6) yes . 55502 N(6) H(20) 2.724(6) no . 55501 N(6) H(21) 3.263(6) no . 55501 N(6) H(22) 2.024(6) no . 55501 N(6) H(23) 2.024(6) no . 55501 N(6) H(24) 3.58(4) no . 55502 N(6) H(25) 1.93(5) no . 55501 N(6) H(25) 3.21(5) no . 55502 N(6) H(26) 1.94(6) no . 55501 N(6) H(26) 2.61(5) no . 55502 C(1) O(1) 2.710(6) yes . 55501 C(1) N(1) 2.450(6) yes . 55501 C(1) C(3) 2.622(7) yes . 55501 C(1) C(4) 3.055(8) yes . 55501 C(1) H(4) 2.576(8) no . 55501 C(1) H(6) 3.563(8) no . 55501 C(1) H(23) 3.356(7) no . 56503 C(2) Cu(1) 2.821(4) yes . 55501 C(2) O(1) 2.246(5) yes . 55501 C(2) N(2) 2.317(6) yes . 55501 C(2) N(4) 3.414(6) yes . 55502 C(2) C(4) 2.572(8) yes . 55501 C(2) C(9) 3.473(6) yes . 55502 C(2) H(1) 2.017(7) no . 55501 C(2) H(2) 2.017(7) no . 55501 C(2) H(3) 2.017(6) no . 55501 C(2) H(4) 2.580(8) no . 55501 C(2) H(5) 3.225(8) no . 55501 C(2) H(6) 3.118(7) no . 55501 C(2) H(23) 3.307(6) no . 56503 C(3) Cu(1) 2.778(5) yes . 55501 C(3) O(1) 3.568(6) yes . 55501 C(3) N(1) 2.320(6) yes . 55501 C(3) C(1) 2.622(7) yes . 55501 C(3) C(5) 2.450(7) yes . 55501 C(3) C(6) 3.552(7) yes . 55501 C(3) H(1) 2.791(7) no . 55501 C(3) H(2) 3.378(7) no . 55501 C(3) H(3) 2.920(7) no . 55501 C(3) H(4) 2.014(8) no . 55501 C(3) H(5) 2.014(8) no . 55501 C(3) H(6) 2.014(7) no . 55501 C(3) H(7) 2.619(7) no . 55501 C(3) H(8) 2.893(7) no . 55501 C(3) H(14) 3.384(7) no . 55502 C(3) H(16) 3.479(7) no . 55502 C(4) O(8) 3.405(9) yes . 55501 C(4) O(8) 3.43(1) yes . 55507 C(4) O(9) 3.55(1) yes . 55501 C(4) O(11) 3.362(9) yes . 55501 C(4) N(2) 2.454(7) yes . 55501 C(4) C(1) 3.055(8) yes . 55501 C(4) C(2) 2.572(8) yes . 55501 C(4) C(5) 3.017(8) yes . 55501 C(4) H(1) 2.852(8) no . 55501 C(4) H(3) 3.156(8) no . 55501 C(4) H(7) 2.755(8) no . 55501 C(4) H(8) 3.322(8) no . 55501 C(5) Cu(1) 2.889(5) yes . 55501 C(5) O(10) 3.483(8) yes . 55507 C(5) N(3) 2.452(7) yes . 55501 C(5) C(3) 2.450(7) yes . 55501 C(5) C(4) 3.017(8) yes . 55501 C(5) C(7) 3.099(9) yes . 55501 C(5) H(5) 2.886(8) no . 55501 C(5) H(6) 3.109(7) no . 55501 C(5) H(9) 2.032(6) no . 55501 C(5) H(10) 2.032(7) no . 55501 C(5) H(11) 3.12(5) no . 55501 C(5) H(12) 2.82(6) no . 55501 C(5) H(13) 3.20(6) no . 55501 C(5) H(14) 3.557(7) no . 55502 C(6) Cu(1) 2.790(5) yes . 55501 C(6) O(5) 3.395(7) yes . 56503 C(6) O(10) 3.504(8) yes . 55507 C(6) N(2) 2.362(6) yes . 55501 C(6) C(3) 3.552(7) yes . 55501 C(6) C(7) 2.452(9) yes . 55501 C(6) H(7) 2.045(7) no . 55501 C(6) H(8) 2.045(6) no . 55501 C(6) H(9) 2.964(6) no . 55503 C(6) H(11) 1.88(5) no . 55501 C(6) H(12) 2.66(5) no . 55501 C(6) H(13) 2.47(6) no . 55501 C(7) Cu(1) 3.034(6) yes . 55501 C(7) O(2) 3.550(6) yes . 55501 C(7) O(2) 3.412(6) yes . 55502 C(7) N(2) 3.530(7) yes . 55501 C(7) N(3) 2.512(8) yes . 55502 C(7) C(5) 3.099(9) yes . 55501 C(7) C(6) 2.452(9) yes . 55501 C(7) H(8) 2.886(9) no . 55501 C(7) H(9) 3.245(8) no . 55501 C(7) H(10) 2.515(9) no . 55501 C(7) H(11) 1.96(4) no . 55501 C(7) H(11) 2.62(4) no . 55502 C(7) H(12) 2.10(6) no . 55502 C(7) H(13) 2.04(6) no . 55502 C(8) O(2) 2.718(5) yes . 55501 C(8) O(4) 3.522(8) yes . 56503 C(8) O(11) 3.583(9) yes . 55502 C(8) N(4) 2.443(6) yes . 55501 C(8) C(10) 2.618(7) yes . 55501 C(8) C(11) 3.051(8) yes . 55501 C(8) H(17) 2.553(7) no . 55501 C(8) H(19) 3.533(8) no . 45507 C(9) Cu(2) 2.793(4) yes . 55501 C(9) O(2) 2.246(4) yes . 55501 C(9) O(4) 3.073(7) yes . 56503 C(9) N(1) 3.461(5) yes . 55502 C(9) N(5) 2.328(5) yes . 55501 C(9) C(2) 3.473(6) yes . 55502 C(9) C(11) 2.577(7) yes . 55501 C(9) H(3) 3.474(7) no . 55502 C(9) H(14) 2.009(6) no . 55501 C(9) H(15) 2.009(6) no . 55501 C(9) H(16) 2.009(6) no . 55501 C(9) H(17) 2.577(6) no . 55501 C(9) H(18) 3.194(7) no . 55501 C(9) H(19) 3.167(7) no . 55501 C(10) Cu(2) 2.746(4) yes . 55501 C(10) O(2) 3.570(5) yes . 55501 C(10) O(4) 3.272(7) yes . 56503 C(10) N(4) 2.316(5) yes . 55501 C(10) C(8) 2.618(7) yes . 55501 C(10) C(12) 2.456(7) yes . 55501 C(10) C(13) 3.560(7) yes . 55501 C(10) H(3) 3.164(7) no . 55502 C(10) H(14) 3.368(7) no . 55501 C(10) H(15) 2.951(7) no . 55501 C(10) H(16) 2.757(7) no . 55501 C(10) H(17) 2.019(7) no . 55501 C(10) H(18) 2.019(7) no . 55501 C(10) H(19) 2.019(7) no . 55501 C(10) H(20) 2.912(7) no . 55501 C(10) H(21) 2.620(7) no . 55501 C(11) O(8) 3.364(9) yes . 56503 C(11) N(5) 2.447(6) yes . 55501 C(11) C(8) 3.051(8) yes . 55501 C(11) C(9) 2.577(7) yes . 55501 C(11) C(12) 3.035(7) yes . 55501 C(11) H(7) 3.394(7) no . 45505 C(11) H(15) 3.153(8) no . 55501 C(11) H(15) 3.237(8) no . 45507 C(11) H(16) 2.842(8) no . 55501 C(11) H(20) 3.362(7) no . 55501 C(11) H(21) 2.760(8) no . 55501 C(12) Cu(2) 2.873(4) yes . 55501 C(12) O(9) 3.475(8) yes . 45505 C(12) N(6) 2.445(6) yes . 55501 C(12) C(10) 2.456(7) yes . 55501 C(12) C(11) 3.035(7) yes . 55501 C(12) C(14) 3.124(6) yes . 55501 C(12) H(1) 3.584(7) no . 56503 C(12) H(6) 3.438(8) no . 45505 C(12) H(18) 3.006(7) no . 55501 C(12) H(19) 3.020(7) no . 55501 C(12) H(22) 2.034(7) no . 55501 C(12) H(23) 2.034(7) no . 55501 C(12) H(24) 3.01(4) no . 55501 C(12) H(25) 3.23(5) no . 55501 C(12) H(26) 2.85(5) no . 55501 C(13) Cu(2) 2.782(5) yes . 55501 C(13) O(3) 3.553(7) yes . 55501 C(13) O(9) 3.225(9) yes . 45505 C(13) N(5) 2.381(6) yes . 55501 C(13) C(10) 3.560(7) yes . 55501 C(13) C(14) 2.479(6) yes . 55501 C(13) H(1) 3.545(7) no . 56503 C(13) H(20) 2.041(7) no . 55501 C(13) H(21) 2.041(7) no . 55501 C(13) H(24) 1.83(4) no . 55501 C(13) H(25) 2.47(5) no . 55501 C(13) H(26) 2.71(5) no . 55501 C(14) Cu(2) 3.024(5) yes . 55501 C(14) O(1) 3.531(6) yes . 55501 C(14) O(1) 3.434(6) yes . 55502 C(14) O(6) 3.190(8) yes . 55501 C(14) O(6) 3.145(7) yes . 55502 C(14) N(5) 3.524(6) yes . 55501 C(14) N(6) 2.526(6) yes . 55502 C(14) C(12) 3.124(6) yes . 55501 C(14) C(13) 2.479(6) yes . 55501 C(14) H(20) 2.926(7) no . 55501 C(14) H(22) 2.550(6) no . 55501 C(14) H(23) 3.265(7) no . 55501 C(14) H(24) 1.85(5) no . 55501 C(14) H(24) 2.55(4) no . 55502 C(14) H(25) 2.02(4) no . 55502 C(14) H(26) 2.12(5) no . 55502 H(1) O(1) 3.467(6) no . 55501 H(1) O(7) 3.314(7) no . 55501 H(1) O(8) 2.968(8) no . 55501 H(1) N(1) 3.099(6) no . 55501 H(1) C(2) 2.017(7) no . 55501 H(1) C(3) 2.791(7) no . 55501 H(1) C(4) 2.852(8) no . 55501 H(1) C(12) 3.584(7) no . 56503 H(1) C(13) 3.545(7) no . 56503 H(2) O(1) 2.305(6) no . 55501 H(2) O(3) 3.342(7) no . 55501 H(2) O(6) 3.596(7) no . 55501 H(2) N(1) 2.529(6) no . 55501 H(2) C(2) 2.017(7) no . 55501 H(2) C(3) 3.378(7) no . 55501 H(3) O(1) 3.208(5) no . 55501 H(3) O(7) 3.193(8) no . 55501 H(3) N(1) 2.980(6) no . 55501 H(3) N(5) 3.297(7) no . 55502 H(3) C(2) 2.017(6) no . 55501 H(3) C(3) 2.920(7) no . 55501 H(3) C(4) 3.156(8) no . 55501 H(3) C(9) 3.474(7) no . 55502 H(3) C(10) 3.164(7) no . 55502 H(4) Cl(2) 3.082(6) no . 55501 H(4) O(7) 3.135(8) no . 55501 H(4) O(8) 2.536(9) no . 55501 H(4) O(9) 3.00(1) no . 55501 H(4) O(11) 3.316(9) no . 55501 H(4) N(2) 3.188(7) no . 55501 H(4) C(1) 2.576(8) no . 55501 H(4) C(2) 2.580(8) no . 55501 H(4) C(3) 2.014(8) no . 55501 H(5) Cl(2) 3.235(7) no . 55507 H(5) O(8) 3.575(9) no . 55501 H(5) O(8) 2.48(1) no . 55507 H(5) O(9) 3.20(1) no . 55507 H(5) N(2) 2.680(8) no . 55501 H(5) C(2) 3.225(8) no . 55501 H(5) C(3) 2.014(8) no . 55501 H(5) C(5) 2.886(8) no . 55501 H(6) O(9) 3.37(1) no . 55501 H(6) O(11) 2.609(9) no . 55501 H(6) N(2) 2.769(7) no . 55501 H(6) C(1) 3.563(8) no . 55501 H(6) C(2) 3.118(7) no . 55501 H(6) C(3) 2.014(7) no . 55501 H(6) C(5) 3.109(7) no . 55501 H(7) Cl(2) 3.273(6) no . 55507 H(7) O(8) 2.919(8) no . 55507 H(7) O(10) 2.745(7) no . 55507 H(7) N(2) 2.009(6) no . 55501 H(7) N(3) 3.272(7) no . 55501 H(7) C(3) 2.619(7) no . 55501 H(7) C(4) 2.755(8) no . 55501 H(7) C(6) 2.045(7) no . 55501 H(8) Cu(1) 3.315(5) no . 55501 H(8) N(2) 2.009(6) no . 55501 H(8) N(3) 2.720(6) no . 55501 H(8) C(3) 2.893(7) no . 55501 H(8) C(4) 3.322(8) no . 55501 H(8) C(6) 2.045(6) no . 55501 H(8) C(7) 2.886(9) no . 55501 H(9) Cu(1) 2.962(5) no . 55501 H(9) O(5) 2.763(7) no . 56503 H(9) O(10) 2.980(8) no . 55507 H(9) N(2) 2.615(6) no . 55501 H(9) N(3) 2.018(7) no . 55501 H(9) N(3) 3.587(6) no . 55503 H(9) C(5) 2.032(6) no . 55501 H(9) C(6) 2.964(6) no . 55503 H(9) C(7) 3.245(8) no . 55501 H(10) O(10) 3.581(8) no . 55507 H(10) N(2) 3.189(6) no . 55501 H(10) N(3) 2.018(7) no . 55501 H(10) C(5) 2.032(7) no . 55501 H(10) C(7) 2.515(9) no . 55501 H(11) Cu(1) 2.42(4) no . 55501 H(11) O(2) 2.71(4) no . 55501 H(11) O(5) 2.96(4) no . 56503 H(11) N(2) 3.31(4) no . 55501 H(11) C(5) 3.12(5) no . 55501 H(11) C(6) 1.88(5) no . 55501 H(11) C(7) 1.96(4) no . 55501 H(11) C(7) 2.62(4) no . 55502 H(12) Cu(1) 3.10(5) no . 55501 H(12) O(2) 3.07(5) no . 55502 H(12) N(2) 3.24(6) no . 55501 H(12) N(3) 1.97(5) no . 55501 H(12) N(3) 2.63(6) no . 55502 H(12) C(5) 2.82(6) no . 55501 H(12) C(6) 2.66(5) no . 55501 H(12) C(7) 2.10(6) no . 55502 H(13) N(3) 1.98(6) no . 55501 H(13) N(3) 3.19(6) no . 55502 H(13) C(5) 3.20(6) no . 55501 H(13) C(6) 2.47(6) no . 55501 H(13) C(7) 2.04(6) no . 55502 H(14) Cu(1) 3.553(5) no . 55502 H(14) O(2) 2.325(5) no . 55501 H(14) N(2) 3.112(6) no . 55502 H(14) N(4) 2.536(6) no . 55501 H(14) C(3) 3.384(7) no . 55502 H(14) C(5) 3.557(7) no . 55502 H(14) C(9) 2.009(6) no . 55501 H(14) C(10) 3.368(7) no . 55501 H(15) O(2) 3.191(5) no . 55501 H(15) O(4) 3.000(8) no . 56503 H(15) N(4) 2.942(5) no . 55501 H(15) C(9) 2.009(6) no . 55501 H(15) C(10) 2.951(7) no . 55501 H(15) C(11) 3.153(8) no . 55501 H(15) C(11) 3.237(8) no . 45507 H(16) O(2) 3.491(5) no . 55501 H(16) O(11) 2.634(9) no . 55502 H(16) N(4) 3.112(6) no . 55501 H(16) C(3) 3.479(7) no . 55502 H(16) C(9) 2.009(6) no . 55501 H(16) C(10) 2.757(7) no . 55501 H(16) C(11) 2.842(8) no . 55501 H(17) O(11) 3.05(1) no . 55502 H(17) N(5) 3.185(6) no . 55501 H(17) C(8) 2.553(7) no . 55501 H(17) C(9) 2.577(6) no . 55501 H(17) C(10) 2.019(7) no . 55501 H(18) O(8) 3.284(9) no . 56503 H(18) O(11) 3.47(1) no . 55502 H(18) N(5) 2.700(6) no . 55501 H(18) C(5) 3.207(7) no . 45505 H(18) C(9) 3.194(7) no . 55501 H(18) C(10) 2.019(7) no . 55501 H(18) C(12) 3.006(7) no . 55501 H(19) Cl(2) 3.539(6) no . 56503 H(19) O(4) 3.495(8) no . 56503 H(19) O(8) 2.617(9) no . 56503 H(19) O(10) 3.557(8) no . 56503 H(19) N(5) 2.730(6) no . 55501 H(19) C(8) 3.533(8) no . 45507 H(19) C(9) 3.167(7) no . 55501 H(19) C(10) 2.019(7) no . 55501 H(19) C(12) 3.020(7) no . 55501 H(20) Cu(2) 3.326(5) no . 55501 H(20) O(9) 3.053(8) no . 45505 H(20) O(11) 3.16(1) no . 45505 H(20) N(5) 1.999(6) no . 55501 H(20) N(6) 2.724(6) no . 55501 H(20) C(4) 3.393(7) no . 45505 H(20) C(10) 2.912(7) no . 55501 H(20) C(11) 3.362(7) no . 55501 H(20) C(13) 2.041(7) no . 55501 H(20) C(14) 2.926(7) no . 55501 H(21) O(8) 2.695(7) no . 56503 H(21) N(5) 1.999(6) no . 55501 H(21) N(6) 3.263(6) no . 55501 H(21) C(4) 3.588(8) no . 45505 H(21) C(10) 2.620(7) no . 55501 H(21) C(11) 2.760(8) no . 55501 H(21) C(13) 2.041(7) no . 55501 H(22) Cl(2) 3.552(5) no . 45505 H(22) O(6) 3.376(7) no . 55501 H(22) O(9) 2.398(9) no . 45505 H(22) N(5) 3.201(6) no . 55501 H(22) N(6) 2.024(6) no . 55501 H(22) C(12) 2.034(7) no . 55501 H(22) C(14) 2.550(6) no . 55501 H(23) Cu(2) 2.954(5) no . 55501 H(23) O(3) 3.072(7) no . 55501 H(23) O(3) 3.005(6) no . 56503 H(23) N(5) 2.655(6) no . 55501 H(23) N(6) 2.024(6) no . 55501 H(23) C(1) 3.356(7) no . 56503 H(23) C(2) 3.307(6) no . 56503 H(23) C(12) 2.034(7) no . 55501 H(23) C(14) 3.265(7) no . 55501 H(24) Cu(2) 2.30(5) no . 55501 H(24) Cl(1) 3.19(5) no . 55501 H(24) O(1) 2.55(4) no . 55501 H(24) O(3) 2.78(5) no . 55501 H(24) O(6) 2.55(5) no . 55501 H(24) N(5) 3.20(4) no . 55501 H(24) N(6) 3.58(4) no . 55502 H(24) C(12) 3.01(4) no . 55501 H(24) C(13) 1.83(4) no . 55501 H(24) C(14) 1.85(5) no . 55501 H(24) C(14) 2.55(4) no . 55502 H(25) O(6) 2.94(5) no . 55501 H(25) O(6) 3.20(5) no . 55502 H(25) O(9) 2.88(5) no . 45505 H(25) N(6) 1.93(5) no . 55501 H(25) N(6) 3.21(5) no . 55502 H(25) C(12) 3.23(5) no . 55501 H(25) C(13) 2.47(5) no . 55501 H(25) C(14) 2.02(4) no . 55502 H(26) Cu(2) 2.97(5) no . 55501 H(26) O(1) 2.98(5) no . 55502 H(26) O(6) 2.71(5) no . 55502 H(26) O(11) 3.30(5) no . 45505 H(26) N(5) 3.16(5) no . 55501 H(26) N(6) 1.94(6) no . 55501 H(26) N(6) 2.61(5) no . 55502 H(26) C(12) 2.85(5) no . 55501 H(26) C(13) 2.71(5) no . 55501 H(26) C(14) 2.12(5) no . 55502 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================