############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section E. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section E, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_I _database_code_depnum_ccdc_archive 'CCDC 1521075' _audit_creation_method 'SHELXL-2014/7' _journal_date_recd_electronic 2016-11-30 _journal_date_accepted 2016-12-06 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2017 _journal_volume 73 _journal_issue 1 _journal_page_first 31 _journal_page_last 34 _journal_paper_category GM _journal_paper_doi 10.1107/S2056989016019563 _journal_coeditor_code ZL2687 _publ_contact_author_name 'Elizabeth T. Papish' _publ_contact_author_address ; Department of Chemistry University of Alabama 250 Hackberry Lane Tuscaloosa, AL 35487-0336 USA ; _publ_contact_author_email 'etpapish@ua.edu' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;\ Crystal structure of (perchlorato-\kO)(1,4,7,10-tetraazacyclododecane-\k^4^N)\ copper(II) perchlorate ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Gray, Jessica L.' . ; Department of Chemistry University of Alabama 250 Hackberry Lane Tuscaloosa, AL 35487-0336 USA ; 'Gerlach, Deidra L.' . ; Department of Chemistry University of Alabama 250 Hackberry Lane Tuscaloosa, AL 35487-0336 USA ; 'Papish, Elizabeth T.' . ; Department of Chemistry University of Alabama 250 Hackberry Lane Tuscaloosa, AL 35487-0336 USA ; _publ_section_synopsis ;\ The crystal structure of (perchlorato-\kO)(1,4,7,10-tetraazacyclododecane-\k^4^N)\ copper(II) perchlorate is reported. The crystal was grown from a solution of methanol at ambient temperature which resulted in no co-crystallization of solvent. ; _chemical_name_systematic ; (Perchlorato-\kO)(1,4,7,10-tetraazacyclododecane-\k^4^N)copper(II) perchlorate ; _chemical_name_common '[Cu cyclen](ClO4)2' _chemical_formula_moiety 'C8 H20 Cl1 Cu N4 O4 +, Cl1 O4 -' _chemical_formula_sum 'C8 H20 Cl2 Cu N4 O8' _chemical_formula_iupac '[Cu (Cl O4) (C8 H20 N4)] Cl1 O4' _chemical_formula_weight 434.72 _chemical_melting_point ? _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_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 8.9387(2) _cell_length_b 15.0607(4) _cell_length_c 11.9235(3) _cell_angle_alpha 90 _cell_angle_beta 92.9490(10) _cell_angle_gamma 90 _cell_volume 1603.05(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9899 _cell_measurement_theta_min 2.2815 _cell_measurement_theta_max 35.8550 _cell_measurement_temperature 173(2) _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.180 _exptl_crystal_density_diffrn 1.801 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 892 _exptl_absorpt_coefficient_mu 1.741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Sheldrick, 2014) ; _shelx_estimated_absorpt_T_min 0.690 _shelx_estimated_absorpt_T_max 0.745 _exptl_absorpt_correction_T_min 0.6672 _exptl_absorpt_correction_T_max 0.7471 _diffrn_ambient_temperature 173(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Bruker SMART APEXII CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 43306 _diffrn_reflns_av_R_equivalents 0.0208 _diffrn_reflns_theta_min 2.180 _diffrn_reflns_theta_max 36.160 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 12 _refine_special_details ? _reflns_number_total 7519 _reflns_number_gt 6655 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0297 _refine_ls_R_factor_gt 0.0247 _refine_ls_wR_factor_gt 0.0652 _refine_ls_wR_factor_ref 0.0675 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_number_reflns 7519 _refine_ls_number_parameters 221 _refine_ls_number_restraints 6 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.4526P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.596 _refine_diff_density_min -0.438 _refine_ls_extinction_method ; SHELXL2014 (Sheldrick, 2015) ; _refine_ls_extinction_coef 0.0025(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 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' _computing_data_collection ; APEX2 (Bruker, 2013) ; _computing_cell_refinement ; SAINT-Plus (Bruker, 2013) ; _computing_data_reduction ; SAINT-Plus (Bruker, 2013) ; _computing_structure_solution ; SHELXT (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) and SHELXLE (H\"ubschle et al., 2011) ; _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.42855(13) 0.41595(9) 0.83806(10) 0.0315(2) Uani d 1 . . H H1A 0.5240 0.4277 0.8813 0.038 Uiso calc 1 . . H H1B 0.4043 0.3521 0.8450 0.038 Uiso calc 1 . . C C2 0.30439(15) 0.47211(10) 0.88238(9) 0.0341(2) Uani d 1 . . H H2A 0.2850 0.4540 0.9601 0.041 Uiso calc 1 . . H H2B 0.3344 0.5354 0.8835 0.041 Uiso calc 1 . . C C3 0.07219(14) 0.38402(9) 0.83922(11) 0.0330(2) Uani d 1 . . H H3A 0.0198 0.3977 0.9083 0.040 Uiso calc 1 . . H H3B 0.1353 0.3308 0.8533 0.040 Uiso calc 1 . . C C4 -0.04050(12) 0.36717(8) 0.74254(13) 0.0353(3) Uani d 1 . . H H4A -0.0945 0.3110 0.7554 0.042 Uiso calc 1 . . H H4B -0.1148 0.4160 0.7378 0.042 Uiso calc 1 . . C C5 0.08786(13) 0.27094(7) 0.60632(10) 0.0297(2) Uani d 1 . . H H5A 0.0006 0.2334 0.5836 0.036 Uiso calc 1 . . H H5B 0.1415 0.2431 0.6720 0.036 Uiso calc 1 . . C C6 0.19107(16) 0.27947(8) 0.51035(10) 0.0345(2) Uani d 1 . . H H6A 0.2356 0.2209 0.4943 0.041 Uiso calc 1 . . H H6B 0.1335 0.2998 0.4420 0.041 Uiso calc 1 . . C C7 0.44486(13) 0.30541(7) 0.60226(11) 0.0302(2) Uani d 1 . . H H7A 0.5046 0.2707 0.5500 0.036 Uiso calc 1 . . H H7B 0.4126 0.2651 0.6620 0.036 Uiso calc 1 . . C C8 0.53867(12) 0.38048(8) 0.65356(12) 0.0315(2) Uani d 1 . . H H8A 0.6201 0.3558 0.7037 0.038 Uiso calc 1 . . H H8B 0.5847 0.4147 0.5934 0.038 Uiso calc 1 . . H H1 0.4734(19) 0.4937(9) 0.7172(14) 0.038 Uiso d 1 . . H H2 0.1146(18) 0.5097(10) 0.8063(14) 0.038 Uiso d 1 . . H H3 -0.0155(19) 0.3802(12) 0.5781(13) 0.038 Uiso d 1 . . H H4 0.3389(19) 0.3719(11) 0.4820(12) 0.038 Uiso d 1 . . N N1 0.44205(10) 0.43993(6) 0.71871(8) 0.02310(15) Uani d 1 . . N N2 0.16614(10) 0.46012(7) 0.80849(8) 0.02595(16) Uani d 1 . . N N3 0.03746(11) 0.36146(6) 0.63546(9) 0.02866(19) Uani d 1 . . N N4 0.31208(12) 0.34444(6) 0.54087(8) 0.02774(18) Uani d 1 . . O O1 0.19181(10) 0.55583(5) 0.55695(6) 0.02513(14) Uani d 1 . . O O2 0.40695(9) 0.63197(6) 0.62923(8) 0.03461(19) Uani d 1 . . O O3 0.17927(13) 0.64843(8) 0.71488(9) 0.0461(3) Uani d 1 . . O O4 0.21084(11) 0.71021(6) 0.53609(9) 0.0388(2) Uani d 1 . . O O5 0.24547(13) 0.44353(6) 0.31635(7) 0.0375(2) Uani d 1 . . O O6 0.36978(11) 0.40926(8) 0.15317(8) 0.0381(2) Uani d 1 . . O O7 0.21333(13) 0.30342(6) 0.23229(9) 0.0411(2) Uani d 1 . . O O8 0.10864(11) 0.42926(7) 0.14227(8) 0.0380(2) Uani d 1 . . Cl Cl1 0.24776(3) 0.63777(2) 0.61025(2) 0.02082(4) Uani d 1 . . Cl Cl2 0.23354(3) 0.39588(2) 0.21099(2) 0.02216(5) Uani d 1 . . Cu Cu1 0.23119(2) 0.42802(2) 0.65438(2) 0.01773(3) Uani d 1 . . 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 C1 0.0265(5) 0.0390(6) 0.0278(5) -0.0022(4) -0.0100(4) 0.0095(4) C2 0.0368(6) 0.0465(7) 0.0184(4) -0.0037(5) -0.0038(4) -0.0015(4) C3 0.0296(5) 0.0328(5) 0.0375(6) 0.0004(4) 0.0110(4) 0.0077(4) C4 0.0176(4) 0.0285(5) 0.0600(8) -0.0005(4) 0.0049(5) 0.0049(5) C5 0.0299(5) 0.0191(4) 0.0386(5) -0.0049(3) -0.0117(4) 0.0052(4) C6 0.0523(7) 0.0237(5) 0.0266(5) -0.0087(5) -0.0064(5) -0.0022(4) C7 0.0307(5) 0.0206(4) 0.0402(6) 0.0008(4) 0.0099(4) 0.0013(4) C8 0.0199(4) 0.0252(5) 0.0501(7) -0.0006(3) 0.0081(4) 0.0014(4) N1 0.0190(3) 0.0217(3) 0.0282(4) -0.0023(3) -0.0021(3) 0.0033(3) N2 0.0241(4) 0.0280(4) 0.0259(4) 0.0011(3) 0.0030(3) 0.0013(3) N3 0.0236(4) 0.0208(4) 0.0400(5) -0.0022(3) -0.0134(3) 0.0065(3) N4 0.0403(5) 0.0208(4) 0.0224(4) -0.0040(3) 0.0032(3) 0.0018(3) O1 0.0361(4) 0.0155(3) 0.0227(3) -0.0025(3) -0.0091(3) -0.0012(2) O2 0.0213(4) 0.0348(4) 0.0466(5) -0.0019(3) -0.0095(3) 0.0080(4) O3 0.0542(6) 0.0452(6) 0.0408(5) -0.0136(5) 0.0192(4) -0.0216(4) O4 0.0420(5) 0.0181(3) 0.0538(5) -0.0016(3) -0.0219(4) 0.0084(3) O5 0.0614(6) 0.0281(4) 0.0222(3) 0.0054(4) -0.0054(4) -0.0058(3) O6 0.0258(4) 0.0516(6) 0.0371(4) -0.0021(4) 0.0033(3) 0.0019(4) O7 0.0536(6) 0.0203(4) 0.0493(5) -0.0032(4) 0.0031(5) -0.0015(4) O8 0.0302(4) 0.0538(6) 0.0295(4) 0.0164(4) -0.0042(3) -0.0005(4) Cl1 0.02111(9) 0.01695(8) 0.02384(9) -0.00122(7) -0.00426(7) -0.00201(7) Cl2 0.02481(10) 0.02058(9) 0.02081(9) 0.00237(7) -0.00149(7) -0.00166(7) Cu1 0.01806(5) 0.01641(5) 0.01824(5) -0.00136(3) -0.00382(4) 0.00267(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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 N1 . 1.4791(14) ? C1 C2 . 1.5122(19) ? C1 H1A . 0.9900 ? C1 H1B . 0.9900 ? C2 N2 . 1.4913(15) ? C2 H2A . 0.9900 ? C2 H2B . 0.9900 ? C3 N2 . 1.4781(16) ? C3 C4 . 1.513(2) ? C3 H3A . 0.9900 ? C3 H3B . 0.9900 ? C4 N3 . 1.4881(18) ? C4 H4A . 0.9900 ? C4 H4B . 0.9900 ? C5 N3 . 1.4826(15) ? C5 C6 . 1.5118(19) ? C5 H5A . 0.9900 ? C5 H5B . 0.9900 ? C6 N4 . 1.4898(15) ? C6 H6A . 0.9900 ? C6 H6B . 0.9900 ? C7 N4 . 1.4835(16) ? C7 C8 . 1.5174(17) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C8 N1 . 1.4901(15) ? C8 H8A . 0.9900 ? C8 H8B . 0.9900 ? N1 Cu1 . 2.0061(9) ? N1 H1 . 0.858(14) ? N2 Cu1 . 2.0145(9) ? N2 H2 . 0.876(14) ? N3 Cu1 . 2.0036(9) ? N3 H3 . 0.859(13) ? N4 Cu1 . 2.0099(10) ? N4 H4 . 0.859(13) ? O1 Cl1 . 1.4644(7) ? O1 Cu1 . 2.2664(7) ? O2 Cl1 . 1.4320(8) ? O3 Cl1 . 1.4267(10) ? O4 Cl1 . 1.4321(9) ? O5 Cl2 . 1.4459(9) ? O6 Cl2 . 1.4441(10) ? O7 Cl2 . 1.4285(9) ? O8 Cl2 . 1.4409(9) ? 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_3 _geom_angle _geom_angle_publ_flag N1 C1 C2 . . 107.30(9) ? N1 C1 H1A . . 110.3 ? C2 C1 H1A . . 110.3 ? N1 C1 H1B . . 110.3 ? C2 C1 H1B . . 110.3 ? H1A C1 H1B . . 108.5 ? N2 C2 C1 . . 109.06(9) ? N2 C2 H2A . . 109.9 ? C1 C2 H2A . . 109.9 ? N2 C2 H2B . . 109.9 ? C1 C2 H2B . . 109.9 ? H2A C2 H2B . . 108.3 ? N2 C3 C4 . . 107.81(10) ? N2 C3 H3A . . 110.1 ? C4 C3 H3A . . 110.1 ? N2 C3 H3B . . 110.1 ? C4 C3 H3B . . 110.1 ? H3A C3 H3B . . 108.5 ? N3 C4 C3 . . 109.92(9) ? N3 C4 H4A . . 109.7 ? C3 C4 H4A . . 109.7 ? N3 C4 H4B . . 109.7 ? C3 C4 H4B . . 109.7 ? H4A C4 H4B . . 108.2 ? N3 C5 C6 . . 107.69(9) ? N3 C5 H5A . . 110.2 ? C6 C5 H5A . . 110.2 ? N3 C5 H5B . . 110.2 ? C6 C5 H5B . . 110.2 ? H5A C5 H5B . . 108.5 ? N4 C6 C5 . . 109.55(9) ? N4 C6 H6A . . 109.8 ? C5 C6 H6A . . 109.8 ? N4 C6 H6B . . 109.8 ? C5 C6 H6B . . 109.8 ? H6A C6 H6B . . 108.2 ? N4 C7 C8 . . 108.37(9) ? N4 C7 H7A . . 110.0 ? C8 C7 H7A . . 110.0 ? N4 C7 H7B . . 110.0 ? C8 C7 H7B . . 110.0 ? H7A C7 H7B . . 108.4 ? N1 C8 C7 . . 109.56(9) ? N1 C8 H8A . . 109.8 ? C7 C8 H8A . . 109.8 ? N1 C8 H8B . . 109.8 ? C7 C8 H8B . . 109.8 ? H8A C8 H8B . . 108.2 ? C1 N1 C8 . . 115.66(9) ? C1 N1 Cu1 . . 102.97(7) ? C8 N1 Cu1 . . 107.77(7) ? C1 N1 H1 . . 107.1(11) ? C8 N1 H1 . . 110.9(12) ? Cu1 N1 H1 . . 112.2(11) ? C3 N2 C2 . . 114.31(10) ? C3 N2 Cu1 . . 103.55(7) ? C2 N2 Cu1 . . 107.38(7) ? C3 N2 H2 . . 111.3(12) ? C2 N2 H2 . . 109.4(12) ? Cu1 N2 H2 . . 110.7(11) ? C5 N3 C4 . . 114.55(9) ? C5 N3 Cu1 . . 102.42(7) ? C4 N3 Cu1 . . 108.34(7) ? C5 N3 H3 . . 106.1(12) ? C4 N3 H3 . . 113.6(12) ? Cu1 N3 H3 . . 111.3(12) ? C7 N4 C6 . . 114.37(9) ? C7 N4 Cu1 . . 102.84(7) ? C6 N4 Cu1 . . 107.10(8) ? C7 N4 H4 . . 110.1(12) ? C6 N4 H4 . . 110.2(12) ? Cu1 N4 H4 . . 112.0(12) ? Cl1 O1 Cu1 . . 116.92(4) ? O3 Cl1 O2 . . 109.65(7) ? O3 Cl1 O4 . . 111.02(7) ? O2 Cl1 O4 . . 109.85(6) ? O3 Cl1 O1 . . 108.78(6) ? O2 Cl1 O1 . . 109.36(5) ? O4 Cl1 O1 . . 108.14(5) ? O7 Cl2 O8 . . 109.87(7) ? O7 Cl2 O6 . . 109.78(7) ? O8 Cl2 O6 . . 109.12(6) ? O7 Cl2 O5 . . 109.49(6) ? O8 Cl2 O5 . . 109.95(6) ? O6 Cl2 O5 . . 108.61(6) ? N3 Cu1 N1 . . 151.33(4) ? N3 Cu1 N4 . . 87.11(4) ? N1 Cu1 N4 . . 87.14(4) ? N3 Cu1 N2 . . 86.24(4) ? N1 Cu1 N2 . . 86.52(4) ? N4 Cu1 N2 . . 153.54(4) ? N3 Cu1 O1 . . 104.87(3) ? N1 Cu1 O1 . . 103.78(3) ? N4 Cu1 O1 . . 103.79(3) ? N2 Cu1 O1 . . 102.66(3) ? 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 N1 C1 C2 N2 . . . . 54.05(13) ? N2 C3 C4 N3 . . . . 50.52(13) ? N3 C5 C6 N4 . . . . 53.24(12) ? N4 C7 C8 N1 . . . . 51.48(13) ? C2 C1 N1 C8 . . . . -169.09(9) ? C2 C1 N1 Cu1 . . . . -51.82(10) ? C7 C8 N1 C1 . . . . 89.34(12) ? C7 C8 N1 Cu1 . . . . -25.21(11) ? C4 C3 N2 C2 . . . . -166.49(10) ? C4 C3 N2 Cu1 . . . . -50.00(10) ? C1 C2 N2 C3 . . . . 87.01(12) ? C1 C2 N2 Cu1 . . . . -27.24(11) ? C6 C5 N3 C4 . . . . -168.48(9) ? C6 C5 N3 Cu1 . . . . -51.42(9) ? C3 C4 N3 C5 . . . . 89.53(11) ? C3 C4 N3 Cu1 . . . . -24.09(11) ? C8 C7 N4 C6 . . . . -165.51(10) ? C8 C7 N4 Cu1 . . . . -49.77(10) ? C5 C6 N4 C7 . . . . 87.24(12) ? C5 C6 N4 Cu1 . . . . -26.00(11) ? Cu1 O1 Cl1 O3 . . . . -58.89(8) ? Cu1 O1 Cl1 O2 . . . . 60.85(7) ? Cu1 O1 Cl1 O4 . . . . -179.55(6) ? 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_dh _geom_hbond_distance_ha _geom_hbond_distance_da _geom_hbond_angle_dha N1 H1 O6 3_666 0.860(10) 2.50(2) 3.1710(10) 135.0(10) N1 H1 O2 . 0.860(10) 2.390(10) 3.0930(10) 139.0(10) N2 H2 O8 3_566 0.88(2) 2.31(2) 3.0500(10) 142.0(10) N2 H2 O3 . 0.88(2) 2.44(2) 3.052(2) 127.0(10) N3 H3 O1 3_566 0.86(2) 2.400(10) 3.2450(10) 169(2) N3 H3 O4 3_566 0.86(2) 2.55(2) 3.1320(10) 126.0(10) N4 H4 O5 . 0.86(2) 2.360(10) 3.0960(10) 143.0(10) _shelx_hkl_file ; 1 0 0 -6.80 0.40 1 0 0 -5.80 0.50 -1 0 0 -5.30 0.50 2 0 0 9999.00 171.58 -2 0 0 9546.75 168.48 -2 0 0 9272.77 170.28 3 0 0 -2.60 0.50 -3 0 0 -3.50 0.30 -3 0 0 -2.50 0.50 -3 0 0 -2.70 0.30 3 0 0 -2.80 0.50 -3 0 0 -2.10 0.50 -4 0 0 3811.02 69.29 -4 0 0 3813.12 67.99 4 0 0 3771.42 69.39 4 0 0 4003.30 68.19 -4 0 0 3640.14 68.39 -5 0 0 -0.50 0.70 5 0 0 -0.30 0.40 5 0 0 0.60 0.60 5 0 0 0.80 0.80 -5 0 0 -0.40 0.40 -5 0 0 -0.50 0.20 -5 0 0 2.10 0.70 -5 0 0 -0.60 0.50 -5 0 0 -0.70 0.50 -5 0 0 -0.40 0.50 -6 0 0 2722.93 47.60 -6 0 0 2709.23 47.80 6 0 0 2735.63 48.40 -6 0 0 2791.32 47.30 6 0 0 2732.43 49.70 -6 0 0 2747.03 47.70 6 0 0 2453.55 49.10 -6 0 0 2730.33 49.40 -7 0 0 0.30 0.60 7 0 0 0.30 0.90 -7 0 0 0.10 0.90 -7 0 0 2.50 1.00 8 0 0 171.88 5.40 -8 0 0 169.78 4.20 -8 0 0 170.88 4.80 -8 0 0 166.38 4.60 -9 0 0 -0.80 1.20 -9 0 0 -0.60 1.10 -10 0 0 249.18 6.80 -10 0 0 246.08 6.50 -11 0 0 -0.10 1.30 -11 0 0 -1.90 1.30 -12 0 0 23.90 2.50 -12 0 0 30.60 2.90 -13 0 0 1.60 1.70 -13 0 0 -0.20 1.70 -14 0 0 39.10 3.60 -14 0 0 34.30 3.20 0 -1 0 -1.30 0.10 1 -1 0 23.00 0.80 1 -1 0 26.70 0.90 1 -1 0 24.50 0.80 -1 -1 0 23.90 0.90 1 -1 0 23.00 0.80 -1 -1 0 23.00 0.80 -1 -1 0 23.80 0.60 -1 -1 0 24.40 0.90 -1 1 0 24.50 0.90 -1 1 0 23.80 0.80 -1 1 0 23.70 0.80 1 1 0 24.00 0.60 -1 1 0 23.20 0.80 1 1 0 24.10 0.80 1 1 0 22.70 0.90 1 1 0 23.40 0.80 2 -1 0 99.09 2.40 2 -1 0 96.49 2.50 2 -1 0 96.99 2.20 -2 -1 0 101.19 2.60 -2 -1 0 97.19 2.60 2 -1 0 99.69 2.60 2 1 0 96.49 2.60 -2 1 0 96.69 2.60 2 1 0 97.89 2.50 -2 1 0 93.39 2.20 -2 1 0 100.69 2.60 -2 1 0 97.69 2.30 2 1 0 97.19 2.30 -3 -1 0 1281.77 22.70 -3 -1 0 1252.87 22.20 3 -1 0 1181.18 22.50 -3 -1 0 1222.88 22.80 3 -1 0 1253.57 22.20 3 -1 0 1229.78 22.80 -3 1 0 1259.67 22.20 -3 1 0 1225.38 22.70 3 1 0 1205.58 22.70 3 1 0 1243.88 22.20 3 1 0 1231.48 22.60 -3 1 0 1242.08 22.60 -4 -1 0 25.70 1.40 4 -1 0 26.90 1.70 4 -1 0 27.30 1.80 -4 -1 0 26.90 1.70 -4 -1 0 27.00 1.70 -4 -1 0 27.50 1.10 4 -1 0 27.20 1.50 4 1 0 26.50 1.50 -4 1 0 24.60 1.70 -4 1 0 25.70 1.40 -4 1 0 30.10 1.50 -4 1 0 25.20 1.70 4 1 0 25.40 1.60 4 1 0 27.60 1.80 -5 -1 0 1314.77 23.10 -5 -1 0 1262.47 23.40 5 -1 0 1277.37 24.60 -5 -1 0 1291.47 23.10 -5 -1 0 1297.57 23.30 -5 -1 0 1305.77 25.00 5 -1 0 1274.37 23.90 -5 -1 0 1295.97 24.70 5 -1 0 1273.57 24.90 -5 -1 0 1304.47 23.80 -5 1 0 1292.77 24.90 5 1 0 1289.47 23.90 5 1 0 1290.27 24.60 -5 1 0 1297.27 23.80 -5 1 0 1287.67 23.40 -5 1 0 1307.87 23.30 5 1 0 1308.07 24.90 -5 1 0 1324.07 23.10 6 -1 0 37.50 2.60 -6 -1 0 36.90 1.50 -6 -1 0 38.10 2.50 -6 -1 0 37.00 1.70 -6 -1 0 39.90 1.60 6 -1 0 36.70 2.10 6 -1 0 32.10 2.30 -6 -1 0 38.50 2.60 6 1 0 35.30 2.10 -6 1 0 38.20 1.90 -6 1 0 36.00 1.80 6 1 0 37.00 2.40 -6 1 0 37.80 2.60 -6 1 0 38.60 2.50 -6 1 0 36.90 1.80 -6 1 0 36.00 1.50 6 1 0 37.60 2.60 -7 -1 0 485.25 13.00 -7 -1 0 452.05 9.00 -7 -1 0 443.16 9.50 -7 -1 0 451.55 9.40 7 -1 0 468.05 10.30 7 1 0 457.85 10.20 -7 1 0 459.75 9.00 -7 1 0 447.06 9.50 -7 1 0 448.46 9.40 -7 1 0 450.55 9.50 -8 -1 0 215.38 5.60 -8 -1 0 217.28 5.00 8 -1 0 223.28 6.30 -8 -1 0 207.48 5.30 -8 1 0 218.98 5.70 8 1 0 222.08 6.30 -8 1 0 211.78 5.40 -8 1 0 208.38 5.00 -9 -1 0 391.56 8.90 -9 -1 0 409.16 9.20 -9 1 0 404.16 9.00 -9 1 0 405.96 9.20 -10 -1 0 71.79 3.50 -10 -1 0 73.29 3.30 -10 1 0 78.89 3.40 -10 1 0 69.09 3.50 -11 -1 0 170.28 5.40 -11 -1 0 172.48 5.60 -11 1 0 184.08 5.60 -11 1 0 174.08 5.70 -12 -1 0 13.10 2.10 -12 -1 0 18.30 2.30 -12 1 0 15.40 2.30 -12 1 0 14.00 2.10 -13 -1 0 94.89 4.50 -13 -1 0 101.39 4.90 -13 1 0 101.69 4.90 -13 1 0 99.89 4.50 -14 -1 0 60.19 4.30 -14 -1 0 53.69 3.90 -14 1 0 57.49 3.80 -14 1 0 58.49 4.20 0 -2 0 1416.16 26.20 0 -2 0 1383.26 27.00 0 -2 0 1530.45 27.00 0 2 0 1455.35 26.60 0 2 0 1385.46 26.70 0 2 0 1478.75 26.60 0 2 0 1505.35 27.00 1 -2 0 4162.58 77.49 1 -2 0 4476.55 77.99 -1 -2 0 4404.56 78.99 -1 -2 0 4223.88 78.29 1 -2 0 4315.27 78.59 1 -2 0 4272.17 78.39 -1 -2 0 4456.65 76.59 1 2 0 4509.05 78.99 -1 2 0 4418.76 77.59 1 2 0 4346.77 78.19 -1 2 0 4198.78 77.89 -1 2 0 4307.97 78.09 1 2 0 4538.15 76.69 -1 2 0 4391.46 78.39 2 -2 0 889.71 16.20 -2 -2 0 886.61 16.10 -2 -2 0 898.31 15.90 -2 -2 0 893.71 16.40 2 -2 0 893.41 16.10 2 -2 0 900.61 16.40 -2 -2 0 897.21 16.50 2 -2 0 905.11 16.40 2 2 0 899.11 16.40 2 2 0 857.11 15.90 -2 2 0 902.61 16.40 -2 2 0 887.21 16.30 -2 2 0 904.71 16.10 -2 2 0 900.51 16.10 2 2 0 879.81 16.10 -3 -2 0 285.77 6.20 3 -2 0 275.97 5.80 3 -2 0 276.07 5.70 -3 -2 0 274.57 5.80 -3 -2 0 280.57 6.40 3 -2 0 286.27 6.30 -3 -2 0 271.47 5.30 3 -2 0 272.37 6.10 -3 2 0 279.57 5.80 3 2 0 277.97 6.20 3 2 0 272.67 6.30 -3 2 0 281.27 5.70 -3 2 0 279.77 6.20 3 2 0 277.67 5.80 -3 2 0 260.27 6.10 -4 -2 0 168.68 4.90 4 -2 0 174.48 4.70 -4 -2 0 169.18 4.70 -4 -2 0 173.78 3.80 4 -2 0 170.18 4.80 -4 -2 0 172.98 4.20 4 -2 0 171.08 4.30 -4 -2 0 171.28 3.70 -4 -2 0 179.88 4.00 4 2 0 176.08 4.30 4 2 0 172.88 4.60 -4 2 0 171.48 4.80 -4 2 0 175.08 4.10 4 2 0 173.78 4.80 -4 2 0 161.48 4.60 -4 2 0 179.08 4.30 -5 -2 0 517.55 9.90 5 -2 0 511.25 10.50 -5 -2 0 509.15 9.60 -5 -2 0 515.35 11.20 5 -2 0 509.25 11.40 -5 -2 0 521.55 9.70 5 -2 0 502.65 11.10 -5 -2 0 500.95 10.40 -5 -2 0 500.15 11.40 -5 -2 0 497.25 9.80 -5 2 0 523.95 10.00 -5 2 0 518.75 10.50 -5 2 0 481.15 11.00 -5 2 0 521.75 9.90 -5 2 0 518.25 10.30 -5 2 0 521.35 11.40 5 2 0 522.85 11.20 -5 2 0 533.05 9.70 5 2 0 522.65 10.50 5 2 0 527.35 11.50 6 -2 0 159.98 4.60 -6 -2 0 158.58 3.70 -6 -2 0 155.68 3.90 6 -2 0 155.88 5.30 -6 -2 0 150.48 4.10 -6 -2 0 161.98 5.40 -6 -2 0 164.28 3.60 -6 -2 0 154.68 3.70 -6 -2 0 157.88 5.20 6 -2 0 155.48 5.10 -6 -2 0 152.28 3.90 -6 2 0 161.98 5.30 6 2 0 164.38 5.70 -6 2 0 147.59 4.00 6 2 0 152.68 4.50 -6 2 0 153.28 3.90 -6 2 0 161.38 3.70 -7 -2 0 159.88 4.30 -7 -2 0 162.68 3.90 -7 -2 0 154.38 4.30 7 -2 0 166.58 5.00 -7 2 0 153.88 4.20 -7 2 0 159.88 3.90 7 2 0 161.08 4.90 -7 2 0 157.08 4.40 -8 -2 0 79.69 3.20 -8 -2 0 86.89 3.00 -8 -2 0 83.09 2.70 8 -2 0 85.79 3.70 8 2 0 85.39 3.60 -8 2 0 84.69 3.10 -8 2 0 84.29 3.10 -8 2 0 94.19 2.80 -9 -2 0 12.60 1.50 -9 -2 0 6.40 1.50 -9 2 0 8.90 1.60 -9 2 0 9.60 1.50 -10 -2 0 31.60 2.60 -10 -2 0 32.20 2.50 -10 2 0 28.10 2.30 -10 2 0 28.80 2.40 -11 -2 0 6.20 1.70 -11 -2 0 3.20 1.70 -11 2 0 5.10 1.80 -11 2 0 5.00 1.60 -12 -2 0 2.80 1.60 -12 -2 0 -1.20 1.40 -12 2 0 1.40 1.60 -12 2 0 -0.60 1.70 -13 -2 0 29.50 3.10 -13 -2 0 29.60 2.90 -13 2 0 24.00 2.90 -13 2 0 30.50 2.90 -14 -2 0 3.50 1.70 -14 -2 0 2.40 2.00 -14 2 0 0.40 1.90 -14 2 0 -0.30 1.90 0 -3 0 -3.30 0.30 0 -3 0 -3.60 0.30 0 -3 0 -3.00 0.30 0 3 0 -2.90 0.30 0 3 0 -3.20 0.40 0 3 0 -2.30 0.40 0 3 0 -1.60 0.40 1 -3 0 65.19 1.80 1 -3 0 67.49 1.90 -1 -3 0 65.59 1.60 -1 -3 0 66.69 1.90 -1 -3 0 66.89 1.90 1 -3 0 65.09 1.80 1 -3 0 68.09 1.90 1 3 0 68.49 1.90 -1 3 0 66.99 1.80 1 3 0 67.99 1.70 -1 3 0 68.79 1.90 -1 3 0 66.89 1.90 -1 3 0 65.99 1.80 1 3 0 69.49 1.90 2 -3 0 7.20 0.80 -2 -3 0 8.00 0.80 -2 -3 0 7.00 0.50 -2 -3 0 7.60 0.90 2 -3 0 7.00 0.80 2 -3 0 7.00 0.80 2 3 0 8.50 0.90 2 3 0 8.00 0.60 -2 3 0 8.20 0.80 2 3 0 8.60 0.80 -2 3 0 10.90 1.00 -2 3 0 7.10 0.80 2 3 0 7.00 0.70 -3 -3 0 1.90 0.70 3 -3 0 1.50 0.60 3 -3 0 1.20 0.60 -3 -3 0 1.60 0.40 -3 -3 0 1.70 0.60 3 -3 0 1.50 0.60 -3 -3 0 0.60 0.50 -3 3 0 2.20 0.60 -3 3 0 1.70 0.60 3 3 0 2.40 0.70 3 3 0 1.90 0.70 3 3 0 1.20 0.50 -3 3 0 2.70 0.70 -3 3 0 1.30 0.60 -4 -3 0 46.60 1.50 -4 -3 0 47.60 2.30 4 -3 0 43.10 2.00 -4 -3 0 47.80 1.60 4 -3 0 46.20 1.90 4 -3 0 45.80 2.30 -4 -3 0 45.40 2.40 -4 -3 0 46.20 1.90 -4 -3 0 47.10 1.70 4 -3 0 49.60 2.30 -4 3 0 46.50 2.20 -4 3 0 46.80 1.70 -4 3 0 45.50 2.00 -4 3 0 49.20 2.20 -4 3 0 46.80 1.70 4 3 0 46.50 1.90 4 3 0 41.60 2.20 -4 3 0 48.50 1.90 4 3 0 47.80 2.20 5 -3 0 209.28 5.90 -5 -3 0 213.48 4.70 5 -3 0 205.18 5.70 -5 -3 0 207.58 4.50 -5 -3 0 205.98 4.80 -5 -3 0 211.28 4.50 5 -3 0 199.78 5.20 -5 -3 0 213.48 6.10 -5 -3 0 203.78 5.80 5 3 0 204.88 5.70 -5 3 0 199.48 5.00 5 3 0 210.38 5.20 5 3 0 207.78 5.90 -5 3 0 200.38 4.70 -5 3 0 211.18 4.50 -5 3 0 207.68 5.70 -5 3 0 210.48 5.80 -5 3 0 204.58 4.70 -6 -3 0 380.06 7.40 6 -3 0 385.46 9.30 -6 -3 0 378.66 9.30 -6 -3 0 371.46 7.90 -6 -3 0 376.66 7.40 6 -3 0 379.76 9.50 -6 -3 0 375.76 7.80 -6 -3 0 370.06 7.50 -6 -3 0 371.16 9.60 6 -3 0 372.96 8.50 -6 3 0 365.06 7.80 -6 3 0 370.66 7.50 -6 3 0 373.66 8.20 6 3 0 373.46 8.50 -6 3 0 371.26 7.80 -7 -3 0 39.60 2.10 -7 -3 0 41.00 1.70 -7 -3 0 38.70 2.00 -7 -3 0 45.60 3.70 7 -3 0 44.30 2.60 -7 -3 0 43.40 1.80 -7 3 0 40.50 1.80 -7 3 0 39.80 2.20 -7 3 0 39.90 2.20 7 3 0 43.80 2.60 8 -3 0 467.75 10.70 -8 -3 0 451.65 9.20 -8 -3 0 457.15 9.90 -8 -3 0 452.95 9.60 -8 3 0 447.86 9.20 8 3 0 470.05 10.70 -8 3 0 453.35 9.70 -8 3 0 441.66 9.70 -9 -3 0 -0.80 0.90 -9 -3 0 0.70 1.20 -9 3 0 1.20 1.10 -9 3 0 -0.70 1.10 -10 -3 0 361.06 8.80 -10 -3 0 365.56 8.50 -10 3 0 355.86 8.60 -10 3 0 361.96 8.80 -11 -3 0 10.50 1.90 -11 -3 0 11.40 1.70 -11 3 0 9.80 1.90 -11 3 0 10.40 1.90 -12 -3 0 129.29 5.10 -12 -3 0 120.69 4.60 -12 3 0 127.49 5.00 -12 3 0 126.59 5.00 -13 -3 0 -0.30 1.40 -13 -3 0 1.70 1.80 -13 3 0 2.30 1.80 -13 3 0 -0.20 1.50 -14 -3 0 140.69 5.80 -14 -3 0 133.79 5.50 -14 3 0 133.19 5.80 -14 3 0 127.69 5.50 0 -4 0 6565.14 124.89 0 -4 0 6867.81 124.39 0 -4 0 7274.57 125.49 0 4 0 7569.44 124.79 0 4 0 7647.73 124.69 0 4 0 6742.43 124.79 0 4 0 6393.36 124.29 1 -4 0 6282.47 110.79 1 -4 0 6006.90 110.29 -1 -4 0 6242.88 111.09 1 -4 0 6063.89 109.69 -1 -4 0 6109.79 110.09 -1 -4 0 5900.21 108.49 1 -4 0 6208.68 109.99 1 4 0 6205.68 110.49 1 4 0 5886.91 109.49 -1 4 0 6513.15 109.79 -1 4 0 6346.17 109.89 1 4 0 6030.30 108.99 -1 4 0 6188.68 110.39 -1 4 0 5673.83 109.89 2 -4 0 148.89 3.60 2 -4 0 143.19 3.60 -2 -4 0 141.79 3.10 -2 -4 0 146.39 3.80 -2 -4 0 145.59 3.70 2 -4 0 144.09 3.60 2 -4 0 148.79 3.60 -2 4 0 149.88 3.60 -2 4 0 144.39 3.60 -2 4 0 144.49 3.50 -2 4 0 145.99 3.60 2 4 0 150.38 3.60 2 4 0 145.89 3.50 2 4 0 145.39 3.20 2 4 0 143.69 3.70 -3 -4 0 1548.25 28.40 -3 -4 0 1585.74 28.60 3 -4 0 1581.14 28.40 -3 -4 0 1490.25 27.30 3 -4 0 1535.65 28.40 3 -4 0 1580.74 28.10 3 -4 0 1589.34 28.00 -3 4 0 1556.84 28.30 -3 4 0 1551.84 28.30 3 4 0 1574.54 28.30 3 4 0 1460.65 27.60 -3 4 0 1575.14 28.10 -3 4 0 1582.14 28.10 3 4 0 1577.24 28.50 3 4 0 1569.94 28.10 4 -4 0 837.52 16.90 -4 -4 0 878.11 15.80 -4 -4 0 842.42 15.40 -4 -4 0 860.81 15.90 -4 -4 0 859.91 17.10 4 -4 0 858.01 16.80 -4 -4 0 862.81 15.70 4 -4 0 845.22 16.40 4 -4 0 841.22 16.20 -4 -4 0 855.71 16.90 -4 -4 0 868.21 15.60 -4 -4 0 843.52 16.30 -4 4 0 905.21 15.70 4 4 0 852.21 16.30 4 4 0 883.01 17.10 -4 4 0 844.62 16.80 -4 4 0 868.81 15.70 4 4 0 865.61 16.80 -4 4 0 836.22 16.70 -4 4 0 869.21 16.30 -4 4 0 845.82 16.30 -5 -4 0 1216.48 22.30 5 -4 0 1229.68 24.00 5 -4 0 1236.88 22.00 -5 -4 0 1214.38 23.90 -5 -4 0 1221.98 22.50 -5 -4 0 1244.18 24.20 5 -4 0 1251.57 23.80 -5 -4 0 1232.18 22.10 5 -4 0 1213.18 23.20 -5 -4 0 1215.78 22.00 -5 -4 0 1278.37 22.20 5 4 0 1230.38 23.10 5 4 0 1227.68 24.00 5 4 0 1255.77 24.10 -5 4 0 1290.27 22.20 -5 4 0 1224.98 23.70 -5 4 0 1217.28 23.00 -5 4 0 1220.38 23.80 -5 4 0 1254.97 22.40 -6 -4 0 852.91 18.00 -6 -4 0 855.71 16.20 6 -4 0 862.21 17.20 -6 -4 0 845.92 16.40 6 -4 0 855.51 18.20 -6 -4 0 881.51 16.00 -6 -4 0 902.41 16.00 -6 4 0 877.71 16.00 6 4 0 875.91 17.10 -6 4 0 850.31 16.30 -6 4 0 870.91 16.90 -6 4 0 859.31 16.30 -7 -4 0 928.71 17.10 -7 -4 0 912.81 17.60 -7 -4 0 948.81 19.80 -7 -4 0 926.01 17.80 7 -4 0 935.01 21.50 7 -4 0 947.31 18.70 -7 -4 0 919.81 17.30 -7 4 0 939.91 17.30 -7 4 0 908.91 17.70 7 4 0 951.10 18.60 -7 4 0 944.71 18.30 -7 4 0 897.01 17.60 -8 -4 0 227.48 6.00 8 -4 0 249.58 7.00 -8 -4 0 232.48 5.80 -8 -4 0 235.98 5.50 -8 4 0 239.88 6.10 8 4 0 248.98 6.80 -8 4 0 224.78 5.80 -8 4 0 236.88 5.50 -9 -4 0 234.58 6.00 -9 -4 0 231.88 6.30 -9 4 0 233.48 6.20 -9 4 0 234.28 6.20 -10 -4 0 203.98 6.00 -10 -4 0 211.18 5.90 -10 4 0 209.48 6.10 -10 4 0 205.58 5.90 -11 -4 0 66.19 3.70 -11 -4 0 76.89 3.40 -11 4 0 69.09 3.90 -11 4 0 73.39 3.70 -12 -4 0 17.50 2.40 -12 -4 0 18.90 2.20 -12 4 0 19.30 2.60 -12 4 0 14.10 2.30 -13 -4 0 4.10 2.00 -13 -4 0 2.30 1.80 -13 4 0 1.10 1.90 -13 4 0 1.40 2.00 -14 -4 0 33.90 3.20 -14 -4 0 33.00 3.20 -14 4 0 38.60 3.60 -14 4 0 37.10 3.40 0 -5 0 -0.10 0.30 0 -5 0 0.00 0.40 0 -5 0 -0.40 0.40 0 5 0 -0.20 0.30 0 5 0 -0.30 0.40 0 5 0 0.10 0.50 1 -5 0 19.30 1.10 1 -5 0 18.50 1.10 1 -5 0 19.40 1.20 1 -5 0 24.10 1.20 -1 -5 0 19.80 1.10 -1 -5 0 19.00 1.10 -1 -5 0 18.30 0.90 1 5 0 18.80 1.00 -1 5 0 19.30 1.00 -1 5 0 20.80 1.30 1 5 0 19.60 1.10 1 5 0 18.00 1.00 -1 5 0 22.70 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15.40 -5 -5 0 256.57 7.10 -5 -5 0 253.97 5.40 -5 -5 0 259.87 5.70 5 -5 0 252.57 6.40 -5 -5 0 256.07 5.60 5 -5 0 261.87 5.30 -5 -5 0 245.98 5.20 -5 -5 0 256.67 6.90 5 -5 0 252.27 6.90 5 -5 0 248.28 6.70 -5 5 0 254.67 6.20 -5 5 0 256.17 5.60 -5 5 0 259.57 5.60 -5 5 0 263.37 5.50 5 5 0 260.57 6.30 6 -5 0 35.40 1.60 -6 -5 0 34.00 1.70 6 -5 0 37.30 2.60 6 -5 0 37.60 2.40 -6 -5 0 36.80 2.70 -6 -5 0 35.40 1.60 -6 -5 0 36.00 1.90 -6 5 0 38.90 1.90 -6 5 0 35.20 2.10 -6 5 0 33.70 1.70 -6 5 0 33.00 1.80 6 5 0 35.20 2.20 7 -5 0 234.38 6.50 7 -5 0 226.68 7.30 -7 -5 0 223.48 5.50 -7 -5 0 230.28 7.20 -7 -5 0 222.88 5.70 -7 -5 0 231.68 5.30 -7 5 0 234.78 6.30 -7 5 0 242.48 5.40 7 5 0 234.38 6.40 -7 5 0 232.48 5.60 -7 5 0 231.88 5.60 -8 -5 0 92.39 3.40 -8 -5 0 94.69 3.20 -8 -5 0 92.29 3.00 -8 5 0 90.59 3.00 -8 5 0 91.29 3.40 -8 5 0 88.09 3.40 -9 -5 0 142.49 4.40 -9 -5 0 148.39 4.60 -9 5 0 139.49 4.60 -9 5 0 150.68 4.60 -10 -5 0 75.39 3.40 -10 -5 0 77.99 3.60 -10 5 0 82.19 3.70 -10 5 0 77.39 3.70 -11 -5 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1.40 -3 -6 0 36.90 2.10 -3 -6 0 38.10 1.50 -3 -6 0 38.20 2.00 3 -6 0 37.80 1.40 -3 -6 0 35.60 1.40 -3 -6 0 36.60 1.40 3 -6 0 37.30 2.00 3 -6 0 38.00 2.00 3 -6 0 35.90 2.00 -3 6 0 39.10 1.90 -3 6 0 37.00 1.80 3 6 0 36.50 1.50 -3 6 0 35.90 1.90 -3 6 0 35.90 1.90 3 6 0 33.80 1.70 3 6 0 38.40 2.00 3 6 0 39.40 1.90 -4 -6 0 398.16 9.30 -4 -6 0 394.16 7.80 4 -6 0 397.06 7.80 -4 -6 0 416.86 7.90 -4 -6 0 401.06 8.00 4 -6 0 399.56 7.70 4 -6 0 391.46 8.80 4 -6 0 383.86 9.00 -4 -6 0 384.46 7.60 4 -6 0 402.86 9.00 -4 -6 0 390.66 9.10 4 6 0 375.16 9.00 -4 6 0 398.96 7.80 4 6 0 399.56 7.80 -4 6 0 403.16 8.70 -4 6 0 394.66 8.80 4 6 0 390.56 8.60 5 -6 0 405.16 9.40 -5 -6 0 426.56 8.40 5 -6 0 421.76 8.20 -5 -6 0 427.56 8.70 -5 -6 0 426.26 10.00 -5 -6 0 415.06 8.40 5 -6 0 425.66 10.10 -5 6 0 412.16 8.50 5 6 0 425.46 9.40 -5 6 0 425.06 8.40 -5 6 0 423.16 8.50 -5 6 0 423.76 9.40 -6 -6 0 796.92 16.90 -6 -6 0 771.32 14.90 6 -6 0 777.72 16.90 -6 -6 0 766.72 15.10 6 -6 0 798.52 14.60 6 -6 0 769.32 16.00 -6 -6 0 771.42 14.70 -6 6 0 797.12 16.00 -6 6 0 805.62 14.80 -6 6 0 757.32 14.80 -6 6 0 756.02 14.90 6 6 0 796.82 15.90 -7 -6 0 79.99 2.60 -7 -6 0 81.29 3.00 7 -6 0 74.79 2.50 7 -6 0 74.39 4.10 7 -6 0 73.59 3.50 -7 -6 0 70.99 2.70 -7 6 0 75.09 2.80 -7 6 0 80.09 2.90 7 6 0 83.79 3.50 -7 6 0 83.89 2.70 -7 6 0 78.79 3.40 -8 -6 0 179.08 4.50 -8 -6 0 168.78 4.90 -8 -6 0 158.78 4.70 -8 6 0 172.08 4.90 -8 6 0 171.18 4.90 -8 6 0 179.78 4.60 -9 -6 0 48.20 2.50 -9 -6 0 54.09 2.90 -9 6 0 46.30 2.70 -9 6 0 50.49 2.90 -10 -6 0 11.20 1.90 -10 -6 0 15.00 1.80 -10 6 0 13.20 2.00 -10 6 0 14.70 2.00 -11 -6 0 35.60 3.00 -11 -6 0 39.30 2.90 -11 6 0 39.20 3.20 -11 6 0 35.30 2.90 -12 -6 0 3.50 1.80 -12 -6 0 1.40 1.50 -12 6 0 3.80 2.00 -12 6 0 1.30 1.80 -13 -6 0 14.20 2.50 -13 -6 0 21.00 2.60 -13 6 0 18.90 2.50 -13 6 0 21.60 2.90 -14 -6 0 11.80 2.30 -14 -6 0 11.90 2.40 -14 6 0 8.70 2.60 -14 6 0 11.00 2.50 0 -7 0 -1.20 0.40 0 -7 0 -1.70 0.50 0 -7 0 -1.80 0.30 0 -7 0 -1.50 0.30 0 -7 0 -1.40 0.50 0 7 0 -0.70 0.60 0 7 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9.60 1.60 -6 8 0 10.90 1.30 -6 8 0 10.20 1.30 6 8 0 11.50 1.60 -6 8 0 10.40 1.30 7 -8 0 552.14 11.00 -7 -8 0 545.05 11.20 -7 -8 0 559.84 11.10 -7 -8 0 538.85 11.50 -7 8 0 543.05 11.30 -7 8 0 569.24 11.20 -7 8 0 554.94 11.40 -8 -8 0 0.80 1.00 8 -8 0 1.30 0.90 -8 -8 0 1.30 0.90 -8 -8 0 3.70 1.10 -8 8 0 1.50 1.00 -8 8 0 3.10 1.30 -8 8 0 0.90 1.00 -9 -8 0 84.99 3.40 -9 -8 0 84.89 3.50 -9 8 0 83.89 3.50 -9 8 0 81.99 3.60 -10 -8 0 3.60 1.40 -10 -8 0 6.10 1.50 -10 8 0 2.40 1.40 -10 8 0 6.40 1.90 -11 -8 0 52.19 3.50 -11 -8 0 58.79 3.20 -11 8 0 59.79 3.50 -11 8 0 51.99 3.60 -12 -8 0 9.60 2.20 -12 -8 0 5.30 1.80 -12 8 0 6.50 2.00 -12 8 0 4.30 2.10 -13 -8 0 12.20 2.40 -13 -8 0 10.50 2.20 -13 8 0 9.20 2.40 -13 8 0 10.90 2.60 -14 8 0 29.20 3.50 0 -9 0 -0.10 0.40 0 -9 0 0.40 0.50 0 -9 0 0.80 0.60 0 -9 0 0.10 0.50 0 9 0 0.10 0.50 0 9 0 0.20 0.60 -1 -9 0 0.50 0.70 1 -9 0 -0.10 0.60 1 -9 0 0.40 0.60 -1 -9 0 0.40 0.60 -1 -9 0 -0.20 0.40 1 -9 0 -0.20 0.40 -1 -9 0 -0.10 0.50 1 -9 0 0.70 0.50 -1 -9 0 0.80 0.50 -1 9 0 0.00 0.50 1 9 0 0.10 0.70 -1 9 0 0.60 0.80 2 -9 0 2.40 0.90 -2 -9 0 2.60 0.60 2 -9 0 2.20 0.80 -2 -9 0 2.10 0.80 -2 -9 0 3.30 0.90 -2 -9 0 3.90 0.80 2 -9 0 3.70 0.70 -2 -9 0 2.60 0.60 -2 -9 0 3.40 0.60 2 -9 0 4.80 1.00 -2 9 0 4.10 1.00 2 9 0 4.50 0.90 -3 -9 0 54.59 2.00 -3 -9 0 54.59 2.10 -3 -9 0 57.49 2.80 -3 -9 0 58.39 2.10 3 -9 0 61.59 2.80 3 -9 0 55.59 2.80 3 -9 0 55.99 2.00 -3 -9 0 59.49 2.00 -3 9 0 56.89 2.10 3 9 0 56.69 2.30 -3 9 0 52.49 2.70 3 9 0 57.89 2.60 -4 -9 0 724.13 13.80 4 -9 0 720.13 13.80 4 -9 0 720.33 15.40 -4 -9 0 716.93 13.90 4 -9 0 724.03 15.30 -4 -9 0 728.03 13.80 -4 -9 0 719.83 15.40 -4 9 0 743.13 15.10 -4 9 0 734.33 13.90 4 9 0 732.33 15.00 -5 -9 0 9.40 1.10 5 -9 0 9.00 1.10 -5 -9 0 10.50 1.30 5 -9 0 9.20 1.10 -5 -9 0 7.60 1.00 5 -9 0 9.30 1.60 5 9 0 9.80 1.50 -5 9 0 8.20 1.10 -5 9 0 10.70 1.20 -6 -9 0 236.98 5.80 -6 -9 0 243.28 5.60 6 -9 0 239.58 5.40 -6 -9 0 233.48 5.70 -6 9 0 227.48 5.70 -6 9 0 240.18 5.80 -6 9 0 235.08 5.60 -7 -9 0 23.20 1.70 7 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48.90 2.50 -2 -10 0 49.90 1.90 2 -10 0 48.50 1.80 -2 10 0 49.80 2.60 2 10 0 52.39 2.30 3 -10 0 522.15 10.40 -3 -10 0 539.05 12.20 -3 -10 0 525.85 10.40 3 -10 0 526.55 11.80 3 -10 0 544.95 12.10 -3 -10 0 526.65 10.50 -3 -10 0 533.65 10.60 3 10 0 535.95 10.90 -3 10 0 536.45 11.70 4 -10 0 1.30 1.00 -4 -10 0 1.80 0.80 -4 -10 0 3.00 0.80 -4 -10 0 1.90 0.70 4 -10 0 2.40 0.80 -4 10 0 1.80 0.80 4 10 0 3.80 1.10 -5 -10 0 844.42 16.30 5 -10 0 869.21 16.20 -5 -10 0 852.81 16.50 5 -10 0 843.62 16.30 -5 -10 0 873.21 16.40 -5 10 0 871.41 16.40 -5 10 0 851.31 16.40 -6 -10 0 7.80 1.10 -6 -10 0 8.10 1.10 6 -10 0 6.30 1.00 -6 -10 0 8.50 1.20 -6 10 0 9.30 1.40 -6 10 0 5.90 1.10 -6 10 0 8.70 1.40 -7 -10 0 361.16 7.90 7 -10 0 359.76 7.70 -7 -10 0 346.27 8.20 -7 -10 0 356.26 8.00 -7 10 0 353.36 7.90 -7 10 0 340.07 8.00 -7 10 0 352.36 8.10 -8 -10 0 0.90 1.10 -8 -10 0 -0.90 1.00 -8 -10 0 1.80 1.10 8 -10 0 1.30 1.00 -8 10 0 0.80 1.00 -8 10 0 -0.30 1.20 -8 10 0 0.10 1.20 -9 -10 0 156.98 5.20 -9 -10 0 155.28 4.90 -9 10 0 162.38 5.10 -9 10 0 157.88 5.20 -10 -10 0 4.10 1.60 -10 -10 0 1.20 1.40 -10 10 0 5.50 1.80 -10 10 0 3.40 1.70 -11 -10 0 22.10 2.40 -11 -10 0 18.60 2.40 -11 10 0 24.90 2.70 -11 10 0 21.20 2.50 -12 -10 0 9.50 2.00 -12 -10 0 5.50 1.80 -12 10 0 9.90 2.50 -12 10 0 8.50 2.30 -13 -10 0 0.80 1.80 -13 -10 0 2.50 1.90 -13 10 0 3.60 2.00 -13 10 0 0.50 2.20 0 -11 0 0.60 0.60 0 -11 0 -0.20 0.70 0 -11 0 0.40 0.60 0 11 0 0.50 0.90 -1 -11 0 89.09 2.70 1 -11 0 86.59 2.70 -1 -11 0 89.89 2.70 1 -11 0 84.29 2.60 -1 11 0 91.69 3.50 1 11 0 88.79 3.30 -2 -11 0 17.60 1.30 2 -11 0 12.90 1.20 -2 -11 0 17.20 1.20 -2 -11 0 14.20 1.20 -2 11 0 15.70 1.80 2 11 0 15.80 1.60 3 -11 0 1.50 0.70 -3 -11 0 1.10 0.70 -3 -11 0 1.60 0.70 3 -11 0 1.50 1.20 -3 -11 0 2.10 0.70 -4 -11 0 21.50 1.50 -4 -11 0 17.70 1.50 -4 -11 0 18.60 1.50 4 -11 0 16.70 1.40 -4 11 0 17.40 1.60 -5 -11 0 1.50 0.80 -5 -11 0 1.10 0.90 -5 -11 0 0.50 0.90 5 -11 0 2.30 0.90 5 -11 0 2.00 0.80 -5 11 0 1.30 1.00 -5 11 0 2.00 1.00 -6 -11 0 4.10 1.10 6 -11 0 4.10 0.90 -6 -11 0 4.70 1.10 -6 -11 0 1.70 0.90 -6 11 0 2.90 1.10 -6 11 0 4.90 1.30 -6 11 0 3.10 1.10 -7 -11 0 19.80 1.90 -7 -11 0 19.00 1.80 7 -11 0 16.20 1.50 -7 -11 0 16.50 1.60 -7 11 0 18.90 1.80 -7 11 0 19.70 2.00 -7 11 0 19.40 1.90 -8 -11 0 85.19 3.30 8 -11 0 85.39 3.20 -8 -11 0 79.19 3.20 -8 -11 0 80.19 3.50 -8 11 0 79.49 3.50 -8 11 0 82.09 3.60 -8 11 0 82.29 3.30 -9 -11 0 58.29 3.10 -9 -11 0 61.19 3.30 -9 11 0 66.49 3.30 -9 11 0 63.09 3.30 -10 -11 0 87.99 4.00 -10 -11 0 89.69 3.80 -10 11 0 92.29 4.30 -10 11 0 92.29 4.30 -11 -11 0 2.40 1.60 -11 -11 0 4.50 1.70 -11 11 0 3.90 2.00 -11 11 0 5.00 2.00 -12 -11 0 15.80 2.50 -12 -11 0 16.50 2.40 -12 11 0 15.20 2.70 -12 11 0 16.00 2.80 -13 -11 0 16.50 2.80 -13 -11 0 13.70 2.40 -13 11 0 11.90 2.80 -13 11 0 18.40 4.50 0 -12 0 109.49 3.20 0 -12 0 107.49 3.20 0 12 0 116.39 4.10 1 -12 0 35.30 1.80 -1 -12 0 32.80 1.70 1 -12 0 35.10 1.70 -1 -12 0 34.90 1.70 1 12 0 38.90 2.40 -1 12 0 38.60 2.50 -2 -12 0 20.20 1.50 -2 -12 0 24.30 1.50 2 -12 0 22.40 1.50 -2 -12 0 22.10 1.50 2 12 0 23.50 2.00 -3 -12 0 54.79 2.30 -3 -12 0 53.59 2.30 3 -12 0 53.29 2.20 -3 -12 0 54.89 2.20 -4 -12 0 6.10 1.00 4 -12 0 5.50 1.00 -4 -12 0 4.00 1.10 -4 -12 0 6.20 1.00 -4 12 0 6.20 1.10 -5 -12 0 1.30 0.80 -5 -12 0 1.30 0.80 5 -12 0 0.20 0.70 -5 -12 0 0.00 0.80 5 -12 0 1.00 0.90 -5 12 0 0.40 0.90 -5 12 0 1.30 0.90 -6 -12 0 13.40 1.50 -6 -12 0 14.50 1.50 -6 -12 0 12.60 1.50 6 -12 0 15.70 1.50 -6 12 0 12.70 1.60 -6 12 0 15.30 1.70 -7 -12 0 4.30 1.20 7 -12 0 4.50 1.10 -7 -12 0 4.30 1.20 -7 -12 0 4.20 1.30 -7 12 0 4.60 1.30 -7 12 0 7.90 1.50 -7 12 0 3.00 1.40 -8 -12 0 45.10 2.60 8 -12 0 47.60 2.50 -8 -12 0 44.70 2.90 -8 -12 0 48.90 2.80 -8 12 0 44.30 2.70 -8 12 0 44.80 2.90 -8 12 0 46.70 3.00 -9 -12 0 5.70 1.60 -9 -12 0 6.50 1.70 -9 12 0 6.40 1.80 -9 12 0 5.20 1.60 -10 -12 0 1.50 1.50 -10 -12 0 1.80 1.50 -10 12 0 1.20 1.80 -10 12 0 2.70 1.80 -11 -12 0 14.90 2.10 -11 -12 0 15.00 2.40 -11 12 0 10.80 2.30 -11 12 0 14.00 2.40 -12 -12 0 -1.80 1.70 -12 -12 0 1.30 1.70 -12 12 0 -2.60 1.90 -12 12 0 1.30 1.80 0 -13 0 -0.10 0.60 0 -13 0 -0.10 0.60 0 13 0 0.00 1.30 1 -13 0 12.20 1.20 -1 -13 0 16.80 1.40 1 -13 0 14.10 1.30 -1 -13 0 14.50 1.30 1 13 0 17.20 1.90 -2 -13 0 10.80 1.20 -2 -13 0 10.30 1.20 -2 -13 0 9.60 1.30 2 -13 0 9.40 1.10 2 13 0 10.30 1.60 -3 -13 0 1.70 0.90 -3 -13 0 1.60 0.80 3 -13 0 2.40 0.90 -3 -13 0 0.90 0.80 4 -13 0 7.90 1.30 -4 -13 0 6.80 1.10 -4 -13 0 7.50 1.30 -4 -13 0 7.00 1.10 -4 13 0 8.90 1.40 -5 -13 0 6.70 1.10 -5 -13 0 8.50 1.40 -5 -13 0 7.40 1.20 5 -13 0 5.90 1.20 5 -13 0 7.10 1.30 -5 13 0 9.80 1.50 -5 13 0 6.20 1.40 6 -13 0 21.30 1.90 -6 -13 0 23.00 1.90 -6 -13 0 20.80 1.80 -6 -13 0 22.30 1.80 6 -13 0 21.70 1.80 -6 13 0 23.00 2.10 -6 13 0 23.00 2.00 -7 -13 0 47.80 2.80 7 -13 0 44.00 2.50 -7 -13 0 50.49 2.70 -7 -13 0 49.00 2.70 -7 13 0 54.69 2.90 -7 13 0 46.10 2.90 -7 13 0 50.69 3.00 -8 -13 0 0.70 1.10 -8 -13 0 0.10 1.10 8 -13 0 0.30 1.10 -8 -13 0 0.50 1.10 -8 13 0 1.70 1.30 -8 13 0 -0.20 1.40 -8 13 0 0.90 1.40 -9 -13 0 48.60 3.00 -9 -13 0 41.60 3.10 -9 13 0 49.40 3.30 -9 13 0 39.50 2.90 -10 -13 0 4.30 1.70 -10 -13 0 1.20 1.50 -10 13 0 1.50 1.80 -10 13 0 -1.20 1.80 -11 -13 0 27.30 3.10 -11 -13 0 28.10 2.80 -11 13 0 22.20 2.90 -11 13 0 29.70 3.20 -12 -13 0 4.00 1.80 -12 -13 0 2.60 1.80 -12 13 0 1.30 2.00 -12 13 0 0.40 2.10 0 -14 0 1066.09 20.00 0 -14 0 1049.79 19.80 1 -14 0 132.39 3.90 -1 -14 0 131.09 3.90 1 -14 0 135.19 3.80 -1 -14 0 127.89 3.70 2 -14 0 386.66 8.40 -2 -14 0 396.96 8.40 -2 -14 0 381.36 8.50 -3 -14 0 14.90 1.40 -3 -14 0 15.10 1.60 3 -14 0 16.50 1.60 -3 -14 0 16.20 1.60 4 -14 0 304.87 7.20 -4 -14 0 301.17 7.30 -4 -14 0 305.17 7.10 -4 -14 0 309.67 7.30 -4 14 0 303.77 7.30 -5 -14 0 10.20 1.50 -5 -14 0 9.80 1.50 -5 -14 0 11.50 1.50 5 -14 0 10.30 1.30 5 -14 0 12.10 1.50 -5 14 0 14.90 1.70 -5 14 0 11.60 1.70 6 -14 0 192.08 5.50 -6 -14 0 190.78 5.70 -6 -14 0 199.98 5.60 -6 -14 0 198.38 5.50 6 -14 0 204.68 5.40 -6 14 0 200.08 5.60 -6 14 0 205.58 5.70 -7 -14 0 17.50 1.90 7 -14 0 19.80 1.90 -7 -14 0 23.90 2.30 -7 -14 0 21.00 2.10 -7 14 0 16.80 2.10 -7 14 0 21.10 2.30 -7 14 0 14.80 1.90 -8 -14 0 40.60 2.70 -8 -14 0 43.60 2.90 8 -14 0 42.50 2.60 -8 -14 0 43.60 2.80 -8 14 0 43.50 2.90 -8 14 0 40.40 3.10 -8 14 0 39.50 3.00 -9 -14 0 -0.10 1.30 -9 -14 0 -0.80 1.40 -9 14 0 -0.60 1.60 -9 14 0 1.40 1.70 -10 -14 0 14.60 2.20 -10 -14 0 14.20 2.30 -10 14 0 15.30 2.50 -10 14 0 14.80 2.50 -11 -14 0 -0.40 1.70 -11 -14 0 1.40 1.60 -11 14 0 -2.20 1.80 -11 14 0 0.30 1.90 -12 -14 0 3.30 2.80 -12 -14 0 0.10 1.80 -12 14 0 1.40 2.20 0 -15 0 1.80 0.80 0 -15 0 2.40 0.90 1 -15 0 1.90 1.00 1 -15 0 1.20 0.90 -1 -15 0 2.00 0.90 -1 -15 0 1.50 1.00 2 -15 0 9.40 1.30 -2 -15 0 9.80 1.40 -2 -15 0 10.00 1.30 -3 -15 0 47.70 2.40 3 -15 0 48.10 2.40 -3 -15 0 45.00 2.40 -3 -15 0 48.90 2.50 -4 -15 0 1.70 1.20 4 -15 0 2.20 1.00 -4 -15 0 2.10 1.10 -4 -15 0 3.40 1.00 -4 15 0 2.40 1.30 -5 -15 0 134.09 4.50 5 -15 0 142.29 4.50 -5 -15 0 136.29 4.40 5 -15 0 146.99 4.40 -5 -15 0 149.59 4.40 -5 15 0 135.99 4.60 -5 15 0 139.49 4.60 6 -15 0 2.50 1.20 -6 -15 0 -1.50 1.00 -6 -15 0 0.40 1.00 -6 -15 0 0.00 1.10 6 -15 0 -0.10 1.00 -6 15 0 2.10 1.30 -6 15 0 3.20 1.50 -7 -15 0 21.10 2.10 7 -15 0 18.00 1.90 -7 -15 0 19.80 2.20 -7 -15 0 20.90 2.10 -7 15 0 20.50 2.20 -7 15 0 19.20 2.30 -7 15 0 19.60 2.10 -8 -15 0 4.50 1.50 -8 -15 0 5.90 1.60 8 -15 0 4.50 1.40 -8 -15 0 6.60 1.70 -8 15 0 3.10 1.60 -8 15 0 3.90 1.70 -8 15 0 7.70 1.90 -9 -15 0 48.20 3.40 -9 -15 0 50.19 3.10 -9 15 0 48.10 3.50 -9 15 0 50.99 3.40 -10 -15 0 3.00 1.50 -10 -15 0 0.40 1.70 -10 15 0 0.30 1.90 -10 15 0 2.70 2.00 -11 -15 0 35.70 3.20 -11 -15 0 33.40 3.30 -11 15 0 29.40 3.30 -11 15 0 32.00 3.20 0 -16 0 124.29 3.90 0 -16 0 128.79 4.10 -1 -16 0 16.70 1.60 1 -16 0 16.00 1.60 1 -16 0 13.20 1.50 -1 -16 0 16.80 1.70 -2 -16 0 0.60 0.90 -2 -16 0 1.20 1.00 2 -16 0 0.80 1.00 3 -16 0 7.70 1.40 -3 -16 0 6.60 1.30 -3 -16 0 8.80 1.40 -4 -16 0 88.79 3.50 -4 -16 0 97.29 3.70 4 -16 0 87.29 3.40 -4 -16 0 89.29 3.50 -4 16 0 90.39 3.60 5 -16 0 2.30 1.20 -5 -16 0 3.20 1.20 5 -16 0 1.10 1.20 -5 -16 0 2.20 1.20 -5 -16 0 2.10 1.20 -5 16 0 2.80 1.30 -5 16 0 1.70 1.40 -6 -16 0 83.09 3.70 -6 -16 0 80.69 3.60 6 -16 0 82.69 3.50 6 -16 0 84.79 3.50 -6 -16 0 88.59 3.50 -6 16 0 80.09 3.70 -6 16 0 77.79 3.70 -7 -16 0 27.20 2.50 -7 -16 0 31.40 2.60 7 -16 0 27.80 2.30 -7 -16 0 25.70 2.30 -7 16 0 30.60 2.80 -7 16 0 30.90 2.70 -7 16 0 22.80 2.40 -8 -16 0 7.10 1.70 -8 -16 0 8.50 1.80 8 -16 0 5.90 1.50 -8 -16 0 6.00 1.90 -8 16 0 9.00 1.90 -8 16 0 8.00 2.10 -8 16 0 4.80 1.70 -9 -16 0 1.50 1.50 -9 -16 0 2.30 1.60 -9 16 0 2.60 1.90 -9 16 0 0.60 1.70 -10 -16 0 12.60 2.00 -10 -16 0 15.50 2.50 -10 16 0 12.60 2.50 -10 16 0 12.70 2.40 -11 -16 0 12.60 2.80 -11 -16 0 16.40 2.50 -11 16 0 16.60 2.80 -11 16 0 21.50 4.40 0 -17 0 0.80 1.10 0 -17 0 1.10 0.90 -1 -17 0 0.80 1.00 1 -17 0 1.50 1.10 1 -17 0 1.60 1.00 -1 -17 0 0.40 0.90 -2 -17 0 7.50 1.40 -2 -17 0 6.90 1.30 2 -17 0 6.80 1.30 3 -17 0 22.10 2.00 -3 -17 0 21.80 2.00 -3 -17 0 19.40 1.90 -3 17 0 16.90 2.00 -4 -17 0 33.90 2.30 4 -17 0 31.10 2.40 -4 -17 0 33.70 2.40 -4 17 0 34.60 2.70 -5 -17 0 1.30 1.30 5 -17 0 3.70 1.40 5 -17 0 1.10 1.10 -5 -17 0 2.20 1.30 -5 -17 0 2.70 1.20 -5 17 0 3.00 1.30 -5 17 0 1.00 1.40 6 -17 0 9.60 1.70 -6 -17 0 11.90 1.70 -6 -17 0 8.50 1.60 -6 -17 0 9.00 1.90 6 -17 0 11.50 1.90 -6 17 0 10.50 1.90 -6 17 0 11.40 1.90 -7 -17 0 4.70 1.80 7 -17 0 3.80 1.50 -7 -17 0 4.30 1.50 -7 -17 0 2.50 1.40 -7 17 0 5.00 1.60 -7 17 0 3.90 1.80 -7 17 0 3.20 1.90 8 -17 0 35.90 2.80 -8 -17 0 34.40 2.90 -8 -17 0 35.40 3.00 -8 -17 0 36.50 2.90 -8 17 0 29.00 2.80 -8 17 0 27.20 2.90 -8 17 0 31.80 2.80 -9 -17 0 8.30 2.10 -9 -17 0 8.40 2.00 -9 17 0 5.50 2.10 -9 17 0 8.20 2.20 -10 -17 0 25.00 2.70 -10 -17 0 26.20 3.10 -10 17 0 22.60 2.80 -10 17 0 23.90 3.00 0 -18 0 39.60 2.40 0 -18 0 37.50 2.60 -1 -18 0 46.50 2.80 -1 -18 0 43.50 2.60 1 -18 0 44.30 2.70 1 -18 0 44.70 2.50 -2 -18 0 9.80 1.60 -2 -18 0 5.10 1.30 2 -18 0 11.60 1.60 -3 -18 0 38.00 2.70 -3 -18 0 37.60 2.40 3 -18 0 39.60 2.70 -3 18 0 40.10 3.00 -4 -18 0 37.70 2.50 4 -18 0 34.00 2.50 -4 -18 0 36.30 2.60 -4 18 0 35.90 3.00 -5 -18 0 30.00 2.40 5 -18 0 34.70 2.70 5 -18 0 32.80 2.60 -5 -18 0 29.70 2.60 -5 18 0 32.70 2.80 -5 18 0 26.10 2.60 -6 -18 0 33.50 2.60 -6 -18 0 33.80 2.80 6 -18 0 31.30 2.60 -6 -18 0 29.90 2.80 6 -18 0 32.10 2.80 -6 18 0 24.80 2.50 -6 18 0 34.70 2.90 -7 -18 0 20.30 2.40 -7 -18 0 28.00 2.60 7 -18 0 28.20 2.60 -7 -18 0 22.40 2.40 -7 18 0 24.40 2.70 -7 18 0 24.10 2.70 -7 18 0 22.70 2.50 -8 -18 0 29.90 2.80 -8 -18 0 27.60 2.70 8 -18 0 23.00 2.50 -8 -18 0 26.30 3.00 -8 18 0 22.40 2.70 -8 18 0 24.90 2.80 -8 18 0 33.80 3.20 -9 -18 0 -1.30 1.50 -9 -18 0 -1.30 1.50 -9 18 0 0.00 1.70 -9 18 0 0.50 1.80 -10 -18 0 17.80 2.50 -10 18 0 15.80 2.80 0 -19 0 0.40 1.10 0 -19 0 1.20 1.20 -1 -19 0 0.60 1.10 1 -19 0 3.70 1.30 -1 -19 0 3.50 1.40 -2 -19 0 21.20 2.20 -2 -19 0 24.80 2.30 2 -19 0 26.40 2.30 -3 -19 0 13.60 1.90 -3 -19 0 10.40 1.70 3 -19 0 9.70 1.60 -3 19 0 7.50 1.70 -4 -19 0 2.30 1.50 4 -19 0 1.40 1.20 -4 -19 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0.30 0.80 2 -14 -3 11.30 1.30 -2 -14 3 11.10 1.30 -2 -14 3 14.60 1.40 2 -14 -3 10.80 1.30 -1 -14 3 7.40 1.10 1 -14 -3 6.90 1.10 1 -14 -3 7.30 1.20 -1 -14 3 8.80 1.20 0 -14 -3 148.99 4.30 0 -14 3 158.28 4.20 0 -14 3 152.88 4.20 0 -14 -3 155.18 4.30 -1 -14 -3 159.48 4.50 -1 -14 -3 158.68 4.40 -1 -14 -3 160.28 4.40 1 -14 3 157.48 4.30 -2 -14 -3 58.19 2.60 -2 -14 -3 68.89 2.70 -2 -14 -3 62.89 2.70 2 -14 3 65.49 2.60 -2 14 -3 63.69 2.80 -2 14 -3 67.19 2.80 -3 -14 -3 97.69 3.40 3 -14 3 97.29 3.20 -3 -14 -3 102.09 3.40 -3 -14 -3 94.29 3.40 -3 14 -3 93.29 3.60 -3 14 -3 98.59 3.40 -4 -14 -3 -0.30 1.00 -4 -14 -3 0.60 1.00 -4 -14 -3 0.30 0.90 4 -14 3 0.60 0.80 -4 14 -3 0.90 1.10 -4 14 -3 0.20 1.20 -4 14 -3 3.50 1.10 5 -14 3 315.97 7.30 -5 -14 -3 308.87 7.50 -5 -14 -3 311.67 7.70 -5 -14 -3 314.87 7.60 -5 14 -3 308.47 7.70 -5 14 -3 318.07 7.60 6 -14 3 2.50 1.10 -6 -14 -3 3.80 1.40 -6 -14 -3 3.50 1.30 -6 -14 -3 5.50 1.30 -6 14 -3 1.80 1.30 -6 14 -3 4.50 1.60 -7 -14 -3 176.58 5.50 -7 -14 -3 183.38 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1.60 -9 -3 -8 9.10 1.70 -9 -3 -8 11.30 1.70 -9 3 -8 7.30 1.60 -9 3 -8 5.90 1.60 -9 3 -8 7.40 1.70 -10 -3 -8 3.90 1.50 -10 -3 -8 4.40 1.70 -10 -3 -8 4.00 1.60 -10 3 -8 5.10 1.50 -10 3 -8 3.60 1.60 -11 -3 -8 30.20 3.00 -11 -3 -8 29.70 2.90 -11 3 -8 27.00 2.80 -11 3 -8 34.80 3.10 -12 -3 -8 1.40 1.50 -12 -3 -8 0.80 1.50 -12 3 -8 3.60 1.90 -12 3 -8 1.70 1.70 -13 -4 8 15.90 2.80 -13 4 8 18.40 3.10 -12 -4 8 12.70 2.50 -12 4 8 12.00 2.60 -11 -4 8 50.29 3.70 -11 4 8 48.60 3.90 -10 -4 8 14.20 2.20 -10 4 8 16.50 2.30 9 -4 -8 70.89 3.10 -9 -4 8 69.19 3.40 -9 4 8 68.89 3.50 8 -4 -8 61.89 2.70 -8 -4 8 65.19 3.20 8 -4 -8 64.69 3.20 -8 4 8 60.89 3.10 7 -4 -8 99.29 3.30 -7 -4 8 96.79 3.60 7 -4 -8 103.89 3.80 7 4 -8 102.09 3.40 -7 4 8 98.39 3.70 6 -4 -8 26.10 1.60 6 -4 -8 22.70 1.80 -6 -4 8 25.60 1.90 6 4 -8 23.00 1.70 -6 4 8 27.40 1.90 6 4 -8 25.90 1.60 5 -4 -8 93.19 3.40 5 -4 -8 93.89 3.00 5 -4 -8 92.09 3.00 -5 -4 8 90.59 3.00 -5 4 8 92.79 3.10 5 4 -8 92.49 2.90 5 4 -8 97.49 3.10 -4 -4 8 206.58 4.90 4 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115.19 3.00 0 -4 -8 116.19 3.10 0 -4 8 118.39 3.70 0 -4 -8 114.79 3.10 0 -4 -8 117.49 2.90 0 4 -8 113.49 3.10 0 4 8 113.09 3.50 0 4 -8 115.59 4.40 0 4 -8 117.09 3.00 0 4 -8 114.29 3.00 0 4 -8 112.79 4.30 0 4 -8 113.89 3.30 0 4 -8 117.49 3.00 1 -4 8 28.10 2.10 -1 -4 -8 26.20 1.40 -1 -4 -8 25.10 1.40 -1 -4 -8 28.90 1.80 -1 -4 -8 29.10 1.50 -1 -4 -8 29.80 1.20 -1 -4 -8 28.80 1.40 -1 -4 -8 28.60 1.50 -1 -4 -8 27.50 1.40 -1 4 -8 29.80 2.40 -1 4 -8 30.30 2.50 -1 4 -8 26.00 1.30 -1 4 -8 26.20 1.60 -1 4 -8 29.80 1.60 1 4 8 27.40 1.90 -1 4 -8 27.30 1.40 -2 -4 -8 31.60 1.60 -2 -4 -8 33.70 1.70 -2 -4 -8 30.70 1.60 -2 -4 -8 34.30 1.70 -2 -4 -8 35.90 1.40 2 -4 8 33.40 2.40 -2 4 -8 34.40 1.70 -2 4 -8 31.00 2.50 -2 4 -8 36.90 1.60 2 4 8 31.60 2.20 -2 4 -8 31.40 1.60 -2 4 -8 29.70 2.40 -2 4 -8 34.20 1.50 -3 -4 -8 36.60 1.80 -3 -4 -8 39.10 1.80 -3 -4 -8 41.60 1.70 -3 -4 -8 39.90 1.80 3 -4 8 39.10 2.60 -3 -4 -8 42.40 1.90 -3 4 -8 39.00 1.70 -3 4 -8 36.50 1.90 -3 4 -8 41.70 2.80 3 4 8 39.00 2.60 -3 4 -8 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2.40 -2 -5 -18 15.80 2.40 -2 -5 -18 21.70 2.60 -2 5 -18 20.60 2.50 -2 5 -18 19.80 2.50 -2 5 -18 20.30 2.70 -3 -5 -18 95.49 4.60 -3 -5 -18 99.19 4.80 -3 5 -18 101.69 5.00 -3 5 -18 93.79 4.50 -4 -5 -18 19.80 2.90 -4 5 -18 21.60 2.70 5 -6 -18 7.60 2.10 5 6 -18 5.40 2.10 4 -6 -18 9.50 2.20 4 -6 -18 11.50 2.30 4 6 -18 13.50 2.50 4 6 -18 14.20 2.30 3 -6 -18 5.00 2.00 3 -6 -18 8.70 2.30 3 6 -18 7.60 2.00 3 6 -18 6.10 1.90 2 -6 -18 2.40 1.80 2 -6 -18 1.20 1.60 2 -6 -18 0.10 1.60 2 6 -18 0.60 1.50 2 6 -18 -0.30 1.50 1 -6 -18 7.20 2.10 1 -6 -18 7.60 2.00 1 6 -18 9.30 2.20 1 6 -18 9.30 2.10 1 6 -18 12.20 2.10 0 -6 -18 2.80 1.80 0 -6 -18 0.00 1.70 0 6 -18 1.80 1.70 0 6 -18 2.60 1.70 0 6 -18 1.70 1.60 -1 -6 -18 4.00 1.90 -1 -6 -18 1.60 1.80 -1 6 -18 2.90 1.80 -1 6 -18 2.90 1.80 -2 -6 -18 9.40 2.20 -2 -6 -18 10.00 2.20 -2 6 -18 10.80 2.30 -2 6 -18 6.60 2.00 -3 -6 -18 7.20 2.10 -3 -6 -18 3.80 1.80 -3 6 -18 8.30 2.00 -3 6 -18 8.00 2.20 -4 6 -18 15.50 3.30 4 -7 -18 1.30 1.70 4 -7 -18 2.00 2.00 4 7 -18 1.50 1.70 4 7 -18 -1.10 2.00 3 -7 -18 13.20 2.40 3 -7 -18 16.90 2.50 3 7 -18 17.40 2.60 3 7 -18 16.80 2.30 2 -7 -18 0.00 1.90 2 -7 -18 1.30 1.70 2 7 -18 2.20 1.80 2 7 -18 0.40 1.60 1 -7 -18 41.50 3.30 1 -7 -18 41.50 3.20 1 7 -18 48.60 3.60 0 -7 -18 2.40 1.70 0 -7 -18 4.00 1.80 0 7 -18 4.30 1.80 0 7 -18 3.80 1.80 -1 -7 -18 35.40 3.10 -1 -7 -18 33.20 3.00 -1 7 -18 36.80 3.20 -1 7 -18 40.30 3.30 -2 -7 -18 12.90 2.30 -2 -7 -18 18.90 2.60 -2 7 -18 16.60 2.40 -2 7 -18 20.50 2.60 -3 -7 -18 35.50 3.20 -3 -7 -18 31.80 4.40 -3 7 -18 26.10 2.80 4 -8 -18 1.40 1.80 4 8 -18 -0.20 1.60 3 -8 -18 15.80 2.40 3 -8 -18 18.60 2.70 3 8 -18 17.10 2.90 2 -8 -18 2.20 1.80 2 -8 -18 1.60 1.90 2 8 -18 4.30 1.90 1 -8 -18 24.90 2.70 1 8 -18 23.90 2.90 1 8 -18 28.60 3.00 0 -8 -18 0.30 1.60 0 -8 -18 -0.90 1.70 0 8 -18 0.90 1.50 0 8 -18 1.20 1.80 -1 -8 -18 13.30 2.30 -1 -8 -18 14.00 2.20 -1 8 -18 10.70 2.10 -1 8 -18 14.10 2.50 -2 -8 -18 7.90 2.10 -2 8 -18 8.80 2.10 -2 8 -18 16.60 3.00 -3 -8 -18 1.30 1.90 3 -9 -18 0.80 1.70 2 -9 -18 18.40 2.70 2 -9 -18 18.20 2.40 2 9 -18 21.90 4.00 1 -9 -18 18.00 2.50 1 9 -18 15.50 2.40 1 9 -18 15.30 2.40 0 -9 -18 32.70 3.00 0 -9 -18 32.60 3.00 0 9 -18 28.50 3.00 0 9 -18 32.80 3.20 -1 -9 -18 4.40 1.70 -1 -9 -18 3.10 2.00 -1 9 -18 5.90 2.20 -1 9 -18 4.80 2.30 2 -10 -18 9.10 2.80 1 -10 -18 4.90 2.40 1 10 -18 6.80 2.30 4 0 -19 -0.70 1.60 3 0 -19 2.70 1.80 3 0 -19 1.80 2.00 3 0 -19 5.10 2.00 2 0 -19 0.70 1.70 2 0 -19 -0.80 1.70 1 0 -19 0.20 1.60 1 0 -19 1.90 1.80 0 0 -19 -2.30 1.40 0 0 -19 0.50 1.70 -1 0 -19 1.00 1.70 -1 0 -19 1.30 1.70 -1 0 -19 -0.60 1.50 -2 0 -19 -0.30 1.50 -2 0 -19 0.10 1.60 -2 0 -19 1.50 2.00 4 -1 -19 13.00 2.20 4 1 -19 8.60 3.10 4 1 -19 10.60 2.30 3 -1 -19 6.50 1.90 3 -1 -19 0.80 1.80 3 -1 -19 6.80 2.00 3 1 -19 3.00 1.80 3 1 -19 2.80 1.90 3 1 -19 4.70 2.00 2 -1 -19 28.90 3.00 2 -1 -19 27.00 2.90 2 1 -19 27.00 2.80 2 1 -19 29.10 3.00 1 -1 -19 2.20 1.80 1 -1 -19 1.30 1.80 1 1 -19 1.80 1.70 1 1 -19 2.80 1.80 0 -1 -19 17.60 2.50 0 -1 -19 19.90 2.50 0 1 -19 21.80 2.80 0 1 -19 16.90 2.40 -1 -1 -19 2.30 1.80 -1 -1 -19 3.10 1.80 -1 1 -19 2.70 1.90 -1 1 -19 1.20 1.60 -1 1 -19 2.20 1.80 -2 -1 -19 11.70 2.40 -2 -1 -19 12.30 2.70 -2 -1 -19 15.70 2.50 -2 1 -19 14.10 3.20 -2 1 -19 7.70 2.10 -2 1 -19 12.70 2.30 4 -2 -19 13.50 2.20 4 2 -19 9.60 3.00 4 2 -19 7.30 3.00 3 -2 -19 -0.80 1.60 3 -2 -19 -0.40 1.80 3 -2 -19 -2.00 1.70 3 2 -19 0.50 1.50 3 2 -19 1.20 1.80 2 -2 -19 16.90 2.50 2 -2 -19 17.30 2.50 2 2 -19 19.80 2.70 2 2 -19 13.90 2.40 1 -2 -19 0.70 1.70 1 -2 -19 -0.60 1.60 1 2 -19 1.80 1.80 1 2 -19 -0.40 1.50 0 -2 -19 16.00 2.50 0 -2 -19 17.40 2.50 0 2 -19 17.90 2.60 0 2 -19 22.10 2.60 -1 -2 -19 1.60 1.80 -1 -2 -19 0.30 1.80 -1 2 -19 2.40 1.80 -1 2 -19 0.80 1.70 -1 2 -19 1.80 1.80 -2 -2 -19 25.30 3.80 -2 -2 -19 16.50 2.50 -2 2 -19 21.50 2.70 -2 2 -19 17.30 2.50 4 3 -19 3.10 2.70 3 -3 -19 8.30 3.20 3 -3 -19 9.40 2.10 3 -3 -19 5.10 2.80 3 3 -19 7.10 2.30 3 3 -19 8.50 2.20 2 -3 -19 0.80 1.70 2 -3 -19 2.50 1.90 2 3 -19 3.00 1.90 2 3 -19 1.70 1.80 1 -3 -19 0.60 1.70 1 -3 -19 -1.50 1.70 1 3 -19 0.90 1.80 1 3 -19 1.00 1.80 0 -3 -19 -1.50 1.60 0 -3 -19 0.80 1.70 0 3 -19 1.40 1.70 0 3 -19 1.40 1.80 -1 -3 -19 8.30 2.20 -1 -3 -19 3.70 2.00 -1 3 -19 8.20 2.10 -1 3 -19 6.60 2.10 -1 3 -19 6.10 1.90 -2 -3 -19 4.20 1.90 -2 3 -19 3.00 1.90 -2 3 -19 1.10 1.80 3 -4 -19 1.20 1.70 3 4 -19 0.10 2.20 2 -4 -19 2.90 1.70 2 -4 -19 1.60 2.10 2 4 -19 -1.70 1.70 2 4 -19 0.80 2.10 1 -4 -19 -0.30 1.80 1 -4 -19 2.60 1.80 1 4 -19 0.60 1.60 1 4 -19 2.50 1.80 0 -4 -19 0.70 1.70 0 -4 -19 0.00 1.70 0 4 -19 1.50 1.70 0 4 -19 0.70 1.70 0 4 -19 0.20 1.70 -1 -4 -19 -0.50 1.90 -1 4 -19 0.20 1.60 -1 4 -19 2.40 1.80 -1 4 -19 1.20 2.40 -2 4 -19 22.40 3.00 -2 4 -19 16.30 3.70 2 -5 -19 6.70 1.90 2 5 -19 3.40 1.90 1 -5 -19 55.59 3.70 1 -5 -19 59.09 4.30 1 5 -19 54.19 3.70 0 -5 -19 1.20 1.80 0 -5 -19 -1.50 2.30 0 5 -19 1.50 1.70 0 5 -19 1.60 1.80 -1 -5 -19 34.00 5.00 -1 5 -19 31.30 3.10 -1 5 -19 28.60 2.90 2 6 -19 10.20 3.00 1 -6 -19 -1.00 1.60 1 6 -19 2.10 1.80 0 -6 -19 9.10 3.10 0 6 -19 11.10 2.20 0 6 -19 8.50 2.20 1 -7 -19 7.00 2.90 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 50979 _shelx_res_file ; JLG2_0m_a.res created by SHELXL-2014/7 TITL JLG2_0m_a.res in P2(1)/n REM Old TITL JLG2_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.129, Rweak 0.005, Alpha 0.024, Orientation as input REM Formula found by SHELXT: C17 N2 O Cl2 Cu CELL 0.71073 8.9387 15.0607 11.9235 90.000 92.949 90.000 ZERR 4.000 0.0002 0.0004 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O CL CU UNIT 32 80 16 32 8 4 TEMP -100.000 SIZE 0.18 0.21 0.23 L.S. 4 BOND $H LIST 6 FMAP 2 SADI N1 H1 N2 H2 N3 H3 N4 H4 BIND Cu1 O1 PLAN 20 ACTA CONF HTAB WGHT 0.035700 0.452600 EXTI 0.002475 FVAR 0.44444 C1 1 0.428549 0.415949 0.838060 11.00000 0.02649 0.03898 = 0.02775 0.00946 -0.00999 -0.00224 AFIX 23 H1A 2 0.524018 0.427739 0.881281 11.00000 -1.20000 H1B 2 0.404270 0.352111 0.844961 11.00000 -1.20000 AFIX 0 C2 1 0.304391 0.472111 0.882384 11.00000 0.03678 0.04654 = 0.01841 -0.00147 -0.00378 -0.00370 AFIX 23 H2A 2 0.284988 0.453974 0.960109 11.00000 -1.20000 H2B 2 0.334387 0.535395 0.883464 11.00000 -1.20000 AFIX 0 C3 1 0.072185 0.384025 0.839217 11.00000 0.02961 0.03276 = 0.03749 0.00772 0.01102 0.00041 AFIX 23 H3A 2 0.019824 0.397668 0.908332 11.00000 -1.20000 H3B 2 0.135274 0.330756 0.853300 11.00000 -1.20000 AFIX 0 C4 1 -0.040500 0.367168 0.742536 11.00000 0.01755 0.02852 = 0.06004 0.00486 0.00489 -0.00054 AFIX 23 H4A 2 -0.094533 0.310989 0.755356 11.00000 -1.20000 H4B 2 -0.114780 0.415958 0.737850 11.00000 -1.20000 AFIX 0 C5 1 0.087857 0.270943 0.606319 11.00000 0.02994 0.01910 = 0.03858 0.00517 -0.01165 -0.00493 AFIX 23 H5A 2 0.000582 0.233377 0.583643 11.00000 -1.20000 H5B 2 0.141516 0.243101 0.671975 11.00000 -1.20000 AFIX 0 C6 1 0.191066 0.279469 0.510353 11.00000 0.05225 0.02370 = 0.02662 -0.00217 -0.00643 -0.00874 AFIX 23 H6A 2 0.235590 0.220939 0.494262 11.00000 -1.20000 H6B 2 0.133505 0.299793 0.441969 11.00000 -1.20000 AFIX 0 C7 1 0.444859 0.305414 0.602257 11.00000 0.03065 0.02064 = 0.04018 0.00129 0.00987 0.00076 AFIX 23 H7A 2 0.504563 0.270705 0.550027 11.00000 -1.20000 H7B 2 0.412564 0.265109 0.661983 11.00000 -1.20000 AFIX 0 C8 1 0.538666 0.380476 0.653557 11.00000 0.01987 0.02521 = 0.05013 0.00141 0.00814 -0.00062 AFIX 23 H8A 2 0.620081 0.355840 0.703709 11.00000 -1.20000 H8B 2 0.584710 0.414738 0.593424 11.00000 -1.20000 AFIX 0 H1 2 0.473428 0.493747 0.717165 11.00000 -1.20000 H2 2 0.114643 0.509651 0.806345 11.00000 -1.20000 H3 2 -0.015516 0.380231 0.578100 11.00000 -1.20000 H4 2 0.338928 0.371862 0.482008 11.00000 -1.20000 N1 3 0.442048 0.439933 0.718713 11.00000 0.01901 0.02175 = 0.02818 0.00332 -0.00213 -0.00229 N2 3 0.166145 0.460121 0.808491 11.00000 0.02415 0.02798 = 0.02591 0.00129 0.00301 0.00112 N3 3 0.037460 0.361457 0.635462 11.00000 0.02364 0.02083 = 0.03997 0.00647 -0.01341 -0.00218 N4 3 0.312075 0.344443 0.540870 11.00000 0.04026 0.02076 = 0.02237 0.00181 0.00324 -0.00401 O1 4 0.191812 0.555827 0.556946 11.00000 0.03609 0.01549 = 0.02270 -0.00121 -0.00910 -0.00254 O2 4 0.406953 0.631968 0.629227 11.00000 0.02132 0.03479 = 0.04657 0.00800 -0.00948 -0.00190 O3 4 0.179274 0.648427 0.714880 11.00000 0.05417 0.04517 = 0.04080 -0.02159 0.01924 -0.01358 O4 4 0.210836 0.710208 0.536087 11.00000 0.04196 0.01811 = 0.05382 0.00838 -0.02188 -0.00160 O5 4 0.245468 0.443525 0.316347 11.00000 0.06135 0.02808 = 0.02223 -0.00584 -0.00539 0.00537 O6 4 0.369781 0.409258 0.153175 11.00000 0.02581 0.05157 = 0.03708 0.00188 0.00326 -0.00208 O7 4 0.213327 0.303424 0.232292 11.00000 0.05365 0.02032 = 0.04929 -0.00147 0.00306 -0.00324 O8 4 0.108642 0.429257 0.142270 11.00000 0.03017 0.05384 = 0.02951 -0.00052 -0.00422 0.01645 CL1 5 0.247756 0.637771 0.610249 11.00000 0.02111 0.01695 = 0.02384 -0.00201 -0.00426 -0.00122 CL2 5 0.233536 0.395875 0.210988 11.00000 0.02481 0.02058 = 0.02081 -0.00166 -0.00149 0.00237 CU1 6 0.231189 0.428019 0.654383 11.00000 0.01806 0.01641 = 0.01824 0.00267 -0.00382 -0.00136 HKLF 4 REM JLG2_0m_a.res in P2(1)/n REM R1 = 0.0247 for 6655 Fo > 4sig(Fo) and 0.0297 for all 7519 data REM 221 parameters refined using 6 restraints END WGHT 0.0357 0.4526 REM Instructions for potential hydrogen bonds EQIV $1 x, y, z+1 HTAB C2 O6_$1 EQIV $2 -x+1/2, y-1/2, -z+3/2 HTAB C3 O4_$2 EQIV $3 x-1/2, -y+1/2, z+1/2 HTAB C4 O7_$3 EQIV $4 -x, -y+1, -z+1 HTAB C4 O5_$4 HTAB C5 O4_$4 HTAB C5 O6_$3 HTAB C5 O3_$2 HTAB C6 O7 HTAB C7 O3_$2 EQIV $5 x+1/2, -y+1/2, z+1/2 HTAB C8 O7_$5 HTAB N1 O2 EQIV $6 -x+1, -y+1, -z+1 HTAB N1 O6_$6 HTAB N2 O3 HTAB N2 O8_$4 HTAB N3 O1_$4 HTAB N3 O4_$4 HTAB N4 O5 REM Highest difference peak 0.596, deepest hole -0.438, 1-sigma level 0.061 Q1 1 0.1720 0.4329 0.3181 11.00000 0.05 0.60 Q2 1 0.0312 0.3709 0.7913 11.00000 0.05 0.51 Q3 1 0.1640 0.7082 0.5819 11.00000 0.05 0.46 Q4 1 0.4040 0.4595 0.7680 11.00000 0.05 0.44 Q5 1 0.1076 0.4336 0.7807 11.00000 0.05 0.44 Q6 1 0.2172 0.6335 0.6616 11.00000 0.05 0.43 Q7 1 0.3337 0.4393 0.1741 11.00000 0.05 0.43 Q8 1 0.1610 0.4028 0.1868 11.00000 0.05 0.43 Q9 1 0.2463 0.3972 0.6934 11.00000 0.05 0.42 Q10 1 0.2273 0.6007 0.5819 11.00000 0.05 0.38 Q11 1 0.4015 0.5997 0.5956 11.00000 0.05 0.35 Q12 1 0.0852 0.3449 0.5786 11.00000 0.05 0.35 Q13 1 0.1431 0.2748 0.5593 11.00000 0.05 0.34 Q14 1 0.4023 0.3667 0.5655 11.00000 0.05 0.34 Q15 1 0.2577 0.3103 0.2578 11.00000 0.05 0.33 Q16 1 0.3250 0.6340 0.6223 11.00000 0.05 0.33 Q17 1 0.2200 0.6802 0.5723 11.00000 0.05 0.33 Q18 1 0.3629 0.4444 0.8597 11.00000 0.05 0.33 Q19 1 -0.0421 0.3596 0.6881 11.00000 0.05 0.33 Q20 1 0.4932 0.3408 0.6301 11.00000 0.05 0.32 ; _shelx_res_checksum 65629