# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_Cd-tptpy-ClO4 _database_code_depnum_ccdc_archive 'CCDC 885448' #TrackingRef '11709_web_deposit_cif_file_0_YoungHoonLee_1338991976.[Cd(tptpy)2](ClO4)2.CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C69 H54 Cd Cl2 N7 O9.50' _chemical_formula_moiety 'C69 H54 Cd Cl2 N7 O9.50' _chemical_formula_weight 1316.54 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 51.562(3) _cell_length_b 9.5377(5) _cell_length_c 24.8064(12) _cell_angle_alpha 90.0000 _cell_angle_beta 97.8577(13) _cell_angle_gamma 90.0000 _cell_volume 12084.9(10) _cell_formula_units_Z 8 _cell_measurement_reflns_used 27984 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 200 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour pale-pink _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5400.00 _exptl_absorpt_coefficient_mu 0.517 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.614 _exptl_absorpt_correction_T_max 0.995 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 200 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 58286 _diffrn_reflns_av_R_equivalents 0.0697 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -66 _diffrn_reflns_limit_h_max 66 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13834 _reflns_number_gt 8331 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0750 _refine_ls_wR_factor_ref 0.2335 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13834 _refine_ls_number_parameters 721 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1247P)^2^+17.4033P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.017 _refine_diff_density_max 1.020 _refine_diff_density_min -0.960 _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 Cd Cd -0.807 1.202 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; 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 Cd1 Cd 0.397590(7) 0.26223(4) 0.361082(15) 0.05048(15) Uani 1.0 8 d . . . Cl1 Cl 0.33262(3) -0.28296(15) 0.41590(7) 0.0691(4) Uani 1.0 8 d . . . Cl2 Cl 0.5000 -0.29322(19) 0.2500 0.0695(6) Uani 1.0 4 d . . . Cl3a Cl 0.5000 0.0000 0.5000 0.1802 Uiso 0.5000 4 d . . . Cl3b Cl 0.4964 0.1104 0.4846 0.1547 Uiso 0.2500 8 d . . . O1 O 0.3528 -0.3064 0.4612 0.1253 Uiso 1.0 8 d . . . O2 O 0.3319 -0.4105 0.3992 0.1514 Uiso 0.4000 8 d . . . O3 O 0.3120 -0.3716 0.3930 0.1214 Uiso 0.4000 8 d . . . O4 O 0.3141 -0.2125 0.4386 0.1401 Uiso 0.7000 8 d . . . O5 O 0.3427 -0.1873 0.3828 0.1566 Uiso 1.0 8 d . . . O6 O 0.3421 -0.3423 0.3681 0.1205 Uiso 0.3000 8 d . . . O7 O 0.3254 -0.1470 0.4138 0.0938 Uiso 0.2000 8 d . . . O11 O 0.4930 -0.2940 0.1867 0.1177 Uiso 0.6000 8 d . . . O12 O 0.4947 -0.1534 0.2373 0.1101 Uiso 0.7000 8 d . . . O13 O 0.5252 -0.3598 0.2493 0.1075 Uiso 0.8000 8 d . . . O14 O 0.5106 -0.3765 0.2217 0.1599 Uiso 0.5000 8 d . . . O21 O 0.5063 -0.1092 0.4595 0.1484 Uiso 0.3000 8 d . . . O22 O 0.4798 -0.1024 0.5229 0.1456 Uiso 0.3000 8 d . . . O23 O 0.4805 0.0303 0.4518 0.1215 Uiso 0.4000 8 d . . . O24 O 0.4928 0.2376 0.4833 0.2295 Uiso 0.4000 8 d . . . O31 O 0.5023(5) 0.422(3) 0.4848(11) 0.259(11) Uiso 0.5000 8 d . . . O51 O 0.73598(11) 0.4422(10) 0.2343(3) 0.158(4) Uani 1.0 8 d . . . N1 N 0.36885(8) 0.3759(5) 0.29355(16) 0.0506(10) Uani 1.0 8 d . . . N2 N 0.35552(7) 0.2356(4) 0.37818(16) 0.0423(9) Uani 1.0 8 d . . . N3 N 0.39793(7) 0.1460(5) 0.44343(16) 0.0523(10) Uani 1.0 8 d . . . N4 N 0.41789(7) 0.4756(4) 0.38404(16) 0.0495(10) Uani 1.0 8 d . . . N5 N 0.43908(8) 0.2555(4) 0.33933(18) 0.0488(10) Uani 1.0 8 d . . . N6 N 0.40547(8) 0.0412(5) 0.32344(16) 0.0510(10) Uani 1.0 8 d . . . N11 N 0.77778(10) 0.3724(6) 0.2620(3) 0.0800(15) Uani 1.0 8 d . . . C1 C 0.37678(11) 0.4422(6) 0.2513(3) 0.0589(13) Uani 1.0 8 d . . . C2 C 0.35971(13) 0.5067(6) 0.2116(3) 0.0679(15) Uani 1.0 8 d . . . C3 C 0.33365(13) 0.5026(7) 0.2158(3) 0.0735(17) Uani 1.0 8 d . . . C4 C 0.32515(11) 0.4361(6) 0.2601(3) 0.0618(14) Uani 1.0 8 d . . . C5 C 0.34341(9) 0.3738(5) 0.29840(19) 0.0479(11) Uani 1.0 8 d . . . C6 C 0.33598(9) 0.2985(5) 0.34727(19) 0.0443(11) Uani 1.0 8 d . . . C7 C 0.31073(9) 0.2937(5) 0.3600(2) 0.0480(11) Uani 1.0 8 d . . . C8 C 0.30549(9) 0.2214(5) 0.4060(2) 0.0440(11) Uani 1.0 8 d . . . C9 C 0.32593(9) 0.1533(5) 0.4370(2) 0.0492(11) Uani 1.0 8 d . . . C10 C 0.35083(8) 0.1641(5) 0.42300(18) 0.0433(10) Uani 1.0 8 d . . . C11 C 0.37497(8) 0.1048(5) 0.45666(18) 0.0439(10) Uani 1.0 8 d . . . C12 C 0.37331(10) 0.0122(6) 0.4991(2) 0.0559(13) Uani 1.0 8 d . . . C13 C 0.39653(12) -0.0335(7) 0.5296(3) 0.0704(16) Uani 1.0 8 d . . . C14 C 0.42010(11) 0.0106(7) 0.5166(3) 0.0631(15) Uani 1.0 8 d . . . C15 C 0.42015(10) 0.0996(6) 0.4732(3) 0.0590(14) Uani 1.0 8 d . . . C16 C 0.40607(10) 0.5843(6) 0.4051(2) 0.0570(13) Uani 1.0 8 d . . . C17 C 0.41875(12) 0.7077(6) 0.4202(3) 0.0641(15) Uani 1.0 8 d . . . C18 C 0.44427(13) 0.7238(6) 0.4120(3) 0.0709(17) Uani 1.0 8 d . . . C19 C 0.45644(10) 0.6139(6) 0.3885(3) 0.0661(15) Uani 1.0 8 d . . . C20 C 0.44314(9) 0.4904(5) 0.3758(2) 0.0494(12) Uani 1.0 8 d . . . C21 C 0.45507(9) 0.3649(5) 0.3527(2) 0.0500(12) Uani 1.0 8 d . . . C22 C 0.48149(9) 0.3584(6) 0.3475(3) 0.0541(13) Uani 1.0 8 d . . . C23 C 0.49176(10) 0.2356(5) 0.3277(3) 0.0534(13) Uani 1.0 8 d . . . C24 C 0.47476(10) 0.1244(6) 0.3138(2) 0.0546(12) Uani 1.0 8 d . . . C25 C 0.44857(9) 0.1366(5) 0.31988(19) 0.0476(11) Uani 1.0 8 d . . . C26 C 0.42929(9) 0.0201(5) 0.30830(19) 0.0493(11) Uani 1.0 8 d . . . C27 C 0.43514(11) -0.1046(6) 0.2835(3) 0.0610(14) Uani 1.0 8 d . . . C28 C 0.41674(12) -0.2097(6) 0.2759(3) 0.0648(15) Uani 1.0 8 d . . . C29 C 0.39272(12) -0.1883(6) 0.2920(3) 0.0661(15) Uani 1.0 8 d . . . C30 C 0.38773(10) -0.0626(6) 0.3156(2) 0.0576(13) Uani 1.0 8 d . . . C31 C 0.27805(10) 0.2132(6) 0.4179(2) 0.0495(12) Uani 1.0 8 d . . . C32 C 0.26289(10) 0.3350(6) 0.4130(3) 0.0565(13) Uani 1.0 8 d . . . C33 C 0.23660(9) 0.3287(6) 0.4200(3) 0.0552(13) Uani 1.0 8 d . . . C34 C 0.22474(9) 0.2038(6) 0.4313(2) 0.0496(12) Uani 1.0 8 d . . . C35 C 0.24031(9) 0.0844(6) 0.4373(3) 0.0559(13) Uani 1.0 8 d . . . C36 C 0.26700(9) 0.0901(6) 0.4320(3) 0.0560(13) Uani 1.0 8 d . . . C37 C 0.19614(9) 0.1969(5) 0.4334(2) 0.0470(11) Uani 1.0 8 d . . . C38 C 0.17913(10) 0.2904(6) 0.4032(3) 0.0551(13) Uani 1.0 8 d . . . C39 C 0.15245(10) 0.2811(6) 0.4020(3) 0.0547(13) Uani 1.0 8 d . . . C40 C 0.14108(9) 0.1778(5) 0.4308(2) 0.0485(11) Uani 1.0 8 d . . . C41 C 0.15797(9) 0.0878(6) 0.4629(2) 0.0506(12) Uani 1.0 8 d . . . C42 C 0.18498(9) 0.0975(6) 0.4638(2) 0.0499(11) Uani 1.0 8 d . . . C43 C 0.11194(9) 0.1617(6) 0.4263(2) 0.0512(12) Uani 1.0 8 d . . . C44 C 0.09538(11) 0.2133(6) 0.3808(3) 0.0602(14) Uani 1.0 8 d . . . C45 C 0.06849(11) 0.1967(7) 0.3760(3) 0.0709(17) Uani 1.0 8 d . . . C46 C 0.05757(11) 0.1305(8) 0.4162(3) 0.0758(18) Uani 1.0 8 d . . . C47 C 0.07339(11) 0.0756(8) 0.4605(3) 0.0759(18) Uani 1.0 8 d . . . C48 C 0.10023(10) 0.0927(7) 0.4655(3) 0.0618(14) Uani 1.0 8 d . . . C49 C 0.52009(10) 0.2238(6) 0.3257(3) 0.0555(13) Uani 1.0 8 d . . . C50 C 0.53522(10) 0.3432(6) 0.3187(3) 0.0644(15) Uani 1.0 8 d . . . C51 C 0.56184(10) 0.3342(6) 0.3218(3) 0.0640(15) Uani 1.0 8 d . . . C52 C 0.57498(10) 0.2070(6) 0.3316(3) 0.0539(13) Uani 1.0 8 d . . . C53 C 0.56011(9) 0.0872(6) 0.3364(2) 0.0544(13) Uani 1.0 8 d . . . C54 C 0.53311(10) 0.0942(6) 0.3335(3) 0.0583(13) Uani 1.0 8 d . . . C55 C 0.60399(10) 0.2004(6) 0.3403(2) 0.0517(12) Uani 1.0 8 d . . . C56 C 0.61769(11) 0.2891(6) 0.3774(3) 0.0636(15) Uani 1.0 8 d . . . C57 C 0.64454(13) 0.2802(6) 0.3883(3) 0.0698(16) Uani 1.0 8 d . . . C58 C 0.65920(10) 0.1863(6) 0.3621(3) 0.0571(13) Uani 1.0 8 d . . . C59 C 0.64474(9) 0.0988(6) 0.3230(2) 0.0548(13) Uani 1.0 8 d . . . C60 C 0.61792(9) 0.1037(6) 0.3136(2) 0.0515(12) Uani 1.0 8 d . . . C61 C 0.68789(11) 0.1823(6) 0.3740(3) 0.0676(16) Uani 1.0 8 d . . . C62 C 0.69916(14) 0.1953(7) 0.4296(4) 0.088(3) Uani 1.0 8 d . . . C63 C 0.72578(19) 0.1968(9) 0.4427(5) 0.114(4) Uani 1.0 8 d . . . C64 C 0.74148(15) 0.1908(8) 0.4026(6) 0.111(4) Uani 1.0 8 d . . . C65 C 0.73126(14) 0.1752(8) 0.3475(5) 0.105(3) Uani 1.0 8 d . . . C66 C 0.70384(11) 0.1707(7) 0.3353(4) 0.0785(19) Uani 1.0 8 d . . . C67 C 0.7553(3) 0.3592(13) 0.2289(4) 0.131(4) Uani 1.0 8 d . . . C68 C 0.7800(3) 0.4649(13) 0.3059(5) 0.193(6) Uani 1.0 8 d . . . C69 C 0.8015(3) 0.2916(16) 0.2569(7) 0.201(7) Uani 1.0 8 d . . . H1 H 0.3950 0.4448 0.2486 0.0707 Uiso 1.0 8 calc R . . H2 H 0.3659 0.5529 0.1819 0.0815 Uiso 1.0 8 calc R . . H3 H 0.3214 0.5450 0.1887 0.0882 Uiso 1.0 8 calc R . . H4 H 0.3071 0.4338 0.2639 0.0741 Uiso 1.0 8 calc R . . H7 H 0.2970 0.3397 0.3373 0.0576 Uiso 1.0 8 calc R . . H9 H 0.3229 0.0992 0.4677 0.0591 Uiso 1.0 8 calc R . . H12 H 0.3568 -0.0193 0.5072 0.0671 Uiso 1.0 8 calc R . . H13 H 0.3959 -0.0954 0.5594 0.0845 Uiso 1.0 8 calc R . . H14 H 0.4360 -0.0195 0.5371 0.0757 Uiso 1.0 8 calc R . . H15 H 0.4365 0.1297 0.4636 0.0708 Uiso 1.0 8 calc R . . H16 H 0.3882 0.5754 0.4098 0.0684 Uiso 1.0 8 calc R . . H17 H 0.4099 0.7810 0.4361 0.0769 Uiso 1.0 8 calc R . . H18 H 0.4535 0.8080 0.4222 0.0850 Uiso 1.0 8 calc R . . H19 H 0.4739 0.6241 0.3811 0.0793 Uiso 1.0 8 calc R . . H22 H 0.4925 0.4367 0.3573 0.0649 Uiso 1.0 8 calc R . . H24 H 0.4811 0.0400 0.3001 0.0655 Uiso 1.0 8 calc R . . H27 H 0.4518 -0.1172 0.2720 0.0732 Uiso 1.0 8 calc R . . H28 H 0.4207 -0.2959 0.2596 0.0778 Uiso 1.0 8 calc R . . H29 H 0.3797 -0.2593 0.2869 0.0794 Uiso 1.0 8 calc R . . H30 H 0.3710 -0.0484 0.3268 0.0691 Uiso 1.0 8 calc R . . H32 H 0.2705 0.4219 0.4048 0.0678 Uiso 1.0 8 calc R . . H33 H 0.2265 0.4124 0.4170 0.0663 Uiso 1.0 8 calc R . . H35 H 0.2327 -0.0027 0.4451 0.0671 Uiso 1.0 8 calc R . . H36 H 0.2775 0.0082 0.4382 0.0672 Uiso 1.0 8 calc R . . H38 H 0.1862 0.3624 0.3830 0.0662 Uiso 1.0 8 calc R . . H39 H 0.1415 0.3469 0.3811 0.0656 Uiso 1.0 8 calc R . . H41 H 0.1510 0.0189 0.4846 0.0607 Uiso 1.0 8 calc R . . H42 H 0.1960 0.0343 0.4858 0.0599 Uiso 1.0 8 calc R . . H44 H 0.1028 0.2605 0.3529 0.0722 Uiso 1.0 8 calc R . . H45 H 0.0577 0.2314 0.3448 0.0850 Uiso 1.0 8 calc R . . H46 H 0.0391 0.1221 0.4136 0.0910 Uiso 1.0 8 calc R . . H47 H 0.0658 0.0261 0.4877 0.0911 Uiso 1.0 8 calc R . . H48 H 0.1109 0.0560 0.4966 0.0742 Uiso 1.0 8 calc R . . H50 H 0.5269 0.4314 0.3117 0.0772 Uiso 1.0 8 calc R . . H51 H 0.5716 0.4166 0.3172 0.0768 Uiso 1.0 8 calc R . . H53 H 0.5686 -0.0011 0.3418 0.0653 Uiso 1.0 8 calc R . . H54 H 0.5233 0.0110 0.3367 0.0700 Uiso 1.0 8 calc R . . H56 H 0.6086 0.3569 0.3957 0.0763 Uiso 1.0 8 calc R . . H57 H 0.6535 0.3411 0.4149 0.0838 Uiso 1.0 8 calc R . . H59 H 0.6538 0.0351 0.3028 0.0658 Uiso 1.0 8 calc R . . H60 H 0.6087 0.0400 0.2885 0.0617 Uiso 1.0 8 calc R . . H62 H 0.6882 0.2029 0.4574 0.1059 Uiso 1.0 8 calc R . . H63 H 0.7334 0.2021 0.4798 0.1367 Uiso 1.0 8 calc R . . H64 H 0.7599 0.1974 0.4123 0.1328 Uiso 1.0 8 calc R . . H65 H 0.7423 0.1681 0.3200 0.1260 Uiso 1.0 8 calc R . . H66 H 0.6962 0.1590 0.2985 0.0942 Uiso 1.0 8 calc R . . H67 H 0.7535 0.2892 0.2014 0.1571 Uiso 1.0 8 calc R . . H68A H 0.7672 0.4397 0.3301 0.2321 Uiso 1.0 8 calc R . . H68B H 0.7765 0.5607 0.2924 0.2321 Uiso 1.0 8 calc R . . H68C H 0.7977 0.4595 0.3259 0.2321 Uiso 1.0 8 calc R . . H69A H 0.8070 0.3095 0.2211 0.2416 Uiso 1.0 8 calc R . . H69B H 0.7979 0.1914 0.2604 0.2416 Uiso 1.0 8 calc R . . H69C H 0.8156 0.3199 0.2855 0.2416 Uiso 1.0 8 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.0500(3) 0.0496(3) 0.0551(3) -0.00033(15) 0.01904(16) -0.00062(17) Cl1 0.0756(9) 0.0583(9) 0.0778(10) 0.0054(7) 0.0266(8) 0.0059(7) Cl2 0.0714(12) 0.0332(9) 0.1012(17) 0.0000 0.0024(11) 0.0000 O51 0.072(4) 0.235(10) 0.163(7) 0.017(5) 0.002(4) 0.038(6) N1 0.063(3) 0.048(3) 0.043(3) -0.0065(18) 0.0162(18) -0.0004(19) N2 0.046(2) 0.041(3) 0.041(2) -0.0009(15) 0.0108(16) -0.0025(17) N3 0.055(3) 0.056(3) 0.049(3) 0.0009(19) 0.0162(19) -0.002(2) N4 0.054(3) 0.044(3) 0.053(3) 0.0017(17) 0.0187(18) -0.0068(19) N5 0.054(3) 0.039(3) 0.056(3) -0.0011(17) 0.0186(19) -0.0042(18) N6 0.059(3) 0.048(3) 0.048(3) -0.0011(19) 0.0126(18) 0.0017(19) N11 0.081(4) 0.086(4) 0.070(4) 0.003(3) -0.001(3) -0.003(3) C1 0.072(4) 0.051(3) 0.057(4) -0.006(3) 0.024(3) -0.001(3) C2 0.098(5) 0.056(4) 0.054(4) -0.008(3) 0.025(3) 0.009(3) C3 0.094(5) 0.066(4) 0.061(4) 0.004(4) 0.013(4) 0.016(3) C4 0.070(4) 0.058(4) 0.058(4) 0.003(3) 0.010(3) 0.012(3) C5 0.058(3) 0.045(3) 0.042(3) -0.004(2) 0.012(2) -0.002(2) C6 0.052(3) 0.040(3) 0.043(3) -0.0019(19) 0.011(2) -0.000(2) C7 0.050(3) 0.043(3) 0.051(3) 0.004(2) 0.007(2) 0.001(3) C8 0.042(3) 0.045(3) 0.047(3) 0.0003(19) 0.012(2) -0.001(2) C9 0.058(3) 0.046(3) 0.046(3) -0.001(2) 0.018(3) -0.002(3) C10 0.049(3) 0.044(3) 0.040(3) 0.0007(19) 0.0145(19) -0.002(2) C11 0.053(3) 0.044(3) 0.036(3) 0.003(2) 0.0110(19) -0.006(2) C12 0.066(3) 0.052(3) 0.051(3) 0.003(3) 0.015(3) 0.004(3) C13 0.086(4) 0.069(4) 0.055(4) 0.010(3) 0.004(3) 0.012(3) C14 0.064(4) 0.072(4) 0.052(4) 0.012(3) 0.003(3) 0.001(3) C15 0.049(3) 0.070(4) 0.057(4) 0.007(3) 0.002(3) -0.005(3) C16 0.063(3) 0.055(4) 0.056(3) 0.011(3) 0.018(3) -0.004(3) C17 0.075(4) 0.057(4) 0.062(4) 0.013(3) 0.017(3) -0.014(3) C18 0.076(4) 0.054(4) 0.082(5) 0.004(3) 0.007(4) -0.022(3) C19 0.052(3) 0.058(4) 0.090(5) 0.001(3) 0.015(3) -0.016(3) C20 0.053(3) 0.040(3) 0.057(3) 0.002(2) 0.015(3) -0.010(3) C21 0.050(3) 0.041(3) 0.062(4) 0.002(2) 0.018(3) -0.002(3) C22 0.055(3) 0.042(3) 0.069(4) 0.002(2) 0.021(3) -0.006(3) C23 0.059(3) 0.042(3) 0.063(4) 0.006(2) 0.023(3) 0.001(3) C24 0.066(3) 0.042(3) 0.059(4) 0.005(3) 0.024(3) -0.004(3) C25 0.057(3) 0.040(3) 0.048(3) 0.005(2) 0.019(3) -0.003(3) C26 0.065(3) 0.037(3) 0.048(3) -0.000(2) 0.015(3) 0.003(2) C27 0.075(4) 0.045(3) 0.068(4) 0.002(3) 0.027(3) -0.002(3) C28 0.088(5) 0.043(3) 0.066(4) -0.003(3) 0.018(3) -0.008(3) C29 0.085(4) 0.049(4) 0.065(4) -0.017(3) 0.013(3) 0.001(3) C30 0.067(4) 0.055(4) 0.053(3) -0.010(3) 0.014(3) 0.004(3) C31 0.053(3) 0.049(3) 0.049(3) 0.004(2) 0.012(3) -0.005(3) C32 0.061(3) 0.048(3) 0.064(4) -0.004(3) 0.023(3) -0.000(3) C33 0.053(3) 0.044(3) 0.073(4) 0.005(3) 0.021(3) 0.002(3) C34 0.051(3) 0.049(3) 0.051(3) 0.003(2) 0.013(3) -0.001(3) C35 0.054(3) 0.047(3) 0.070(4) 0.001(3) 0.022(3) 0.006(3) C36 0.050(3) 0.050(3) 0.072(4) 0.008(3) 0.022(3) 0.006(3) C37 0.047(3) 0.046(3) 0.051(3) -0.001(2) 0.016(2) -0.005(3) C38 0.056(3) 0.050(3) 0.061(4) -0.004(3) 0.016(3) 0.007(3) C39 0.055(3) 0.052(3) 0.059(4) 0.004(3) 0.015(3) 0.004(3) C40 0.053(3) 0.043(3) 0.050(3) 0.000(2) 0.012(3) -0.009(3) C41 0.059(3) 0.047(3) 0.047(3) -0.003(3) 0.016(3) -0.004(3) C42 0.052(3) 0.047(3) 0.052(3) -0.001(2) 0.012(2) -0.000(3) C43 0.056(3) 0.044(3) 0.056(3) -0.005(2) 0.016(3) -0.012(3) C44 0.057(4) 0.054(4) 0.069(4) -0.001(3) 0.010(3) -0.001(3) C45 0.053(4) 0.068(4) 0.088(5) -0.004(3) -0.003(3) -0.008(4) C46 0.051(4) 0.088(5) 0.088(5) -0.010(3) 0.010(3) -0.016(4) C47 0.061(4) 0.104(6) 0.065(4) -0.020(4) 0.020(3) -0.009(4) C48 0.058(3) 0.075(4) 0.054(4) -0.010(3) 0.014(3) -0.011(3) C49 0.058(3) 0.046(3) 0.067(4) 0.005(3) 0.026(3) 0.000(3) C50 0.061(4) 0.048(3) 0.090(5) 0.011(3) 0.031(3) 0.010(3) C51 0.068(4) 0.039(3) 0.091(5) 0.003(3) 0.035(3) 0.011(3) C52 0.063(3) 0.047(3) 0.056(3) 0.008(3) 0.024(3) -0.003(3) C53 0.059(3) 0.044(3) 0.064(4) 0.009(3) 0.019(3) 0.005(3) C54 0.069(4) 0.043(3) 0.067(4) 0.002(3) 0.024(3) 0.003(3) C55 0.060(3) 0.047(3) 0.052(3) 0.001(3) 0.021(3) 0.003(3) C56 0.069(4) 0.057(4) 0.070(4) -0.003(3) 0.026(3) -0.012(3) C57 0.080(4) 0.055(4) 0.077(5) -0.011(3) 0.017(4) -0.011(3) C58 0.068(4) 0.047(3) 0.057(4) -0.002(3) 0.013(3) 0.005(3) C59 0.059(3) 0.053(3) 0.054(3) 0.010(3) 0.010(3) 0.001(3) C60 0.052(3) 0.054(3) 0.048(3) 0.009(3) 0.008(2) -0.007(3) C61 0.066(4) 0.046(3) 0.089(5) -0.001(3) 0.002(4) 0.009(3) C62 0.089(5) 0.064(4) 0.102(6) -0.005(4) -0.021(4) -0.008(4) C63 0.103(7) 0.070(5) 0.153(9) -0.010(5) -0.037(7) -0.014(6) C64 0.062(5) 0.056(5) 0.204(12) -0.009(4) -0.015(6) 0.015(6) C65 0.075(5) 0.061(5) 0.182(10) 0.002(4) 0.030(6) 0.026(6) C66 0.056(4) 0.062(4) 0.119(6) 0.008(3) 0.014(4) 0.019(4) C67 0.152(9) 0.143(10) 0.089(7) -0.051(8) -0.014(7) 0.020(6) C68 0.308(17) 0.140(11) 0.115(9) 0.002(11) -0.037(10) -0.053(8) C69 0.184(13) 0.228(15) 0.201(15) 0.114(12) 0.057(11) 0.044(12) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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 Cd1 N1 2.345(4) yes . . Cd1 N2 2.281(4) yes . . Cd1 N3 2.322(4) yes . . Cd1 N4 2.323(4) yes . . Cd1 N5 2.278(5) yes . . Cd1 N6 2.363(5) yes . . Cl1 O1 1.4412(16) yes . . Cl1 O2 1.2838(15) yes . . Cl1 O3 1.4141(15) yes . . Cl1 O4 1.3535(17) yes . . Cl1 O5 1.3767(17) yes . . Cl1 O6 1.4568(18) yes . . Cl1 O7 1.3481(15) yes . . Cl2 O11 1.56306(8) yes . . Cl2 O11 1.56306(8) yes . 2_655 Cl2 O12 1.3889(18) yes . . Cl2 O12 1.3889(18) yes . 2_655 Cl2 O13 1.4511(8) yes . . Cl2 O13 1.4511(8) yes . 2_655 Cl3a O21 1.51204(5) yes . . Cl3a O21 1.51204(5) yes . 3_656 Cl3a O22 1.58958(5) yes . . Cl3a O22 1.58958(5) yes . 3_656 Cl3a O23 1.48216(6) yes . . Cl3a O23 1.48216(6) yes . 3_656 Cl3b Cl3b 2.25482(10) yes . 3_656 Cl3b O21 1.41093(7) yes . 3_656 Cl3b O22 1.27280(6) yes . 3_656 Cl3b O23 1.31689(4) yes . . O2 O3 1.08147(4) yes . . O2 O6 1.18422(4) yes . . O4 O7 1.10054(3) yes . . O5 O6 1.52151(7) yes . . O5 O7 1.31318(4) yes . . O11 O14 1.40777(4) yes . . O13 O14 0.96140(4) yes . . O31 O31 1.69(4) yes . 3_666 O51 C67 1.294(14) yes . . N1 C1 1.335(7) yes . . N1 C5 1.334(7) yes . . N2 C6 1.323(6) yes . . N2 C10 1.354(6) yes . . N3 C11 1.330(6) yes . . N3 C15 1.350(7) yes . . N4 C16 1.345(7) yes . . N4 C20 1.352(6) yes . . N5 C21 1.343(6) yes . . N5 C25 1.350(7) yes . . N6 C26 1.348(7) yes . . N6 C30 1.344(7) yes . . N11 C67 1.331(12) yes . . N11 C68 1.393(13) yes . . N11 C69 1.467(16) yes . . C1 C2 1.374(8) yes . . C2 C3 1.363(10) yes . . C3 C4 1.391(9) yes . . C4 C5 1.377(7) yes . . C5 C6 1.503(7) yes . . C6 C7 1.381(7) yes . . C7 C8 1.392(7) yes . . C8 C9 1.379(7) yes . . C8 C31 1.486(8) yes . . C9 C10 1.379(7) yes . . C10 C11 1.511(6) yes . . C11 C12 1.386(7) yes . . C12 C13 1.395(8) yes . . C13 C14 1.365(9) yes . . C14 C15 1.371(8) yes . . C16 C17 1.373(8) yes . . C17 C18 1.367(10) yes . . C18 C19 1.391(9) yes . . C19 C20 1.378(8) yes . . C20 C21 1.496(7) yes . . C21 C22 1.387(7) yes . . C22 C23 1.402(8) yes . . C23 C24 1.389(7) yes . . C23 C49 1.473(8) yes . . C24 C25 1.384(7) yes . . C25 C26 1.492(7) yes . . C26 C27 1.391(8) yes . . C27 C28 1.375(8) yes . . C28 C29 1.368(9) yes . . C29 C30 1.374(8) yes . . C31 C32 1.396(8) yes . . C31 C36 1.371(8) yes . . C32 C33 1.391(8) yes . . C33 C34 1.385(8) yes . . C34 C35 1.389(7) yes . . C34 C37 1.484(7) yes . . C35 C36 1.401(7) yes . . C37 C38 1.394(7) yes . . C37 C42 1.385(8) yes . . C38 C39 1.375(8) yes . . C39 C40 1.392(8) yes . . C40 C41 1.393(7) yes . . C40 C43 1.499(7) yes . . C41 C42 1.393(7) yes . . C43 C44 1.407(8) yes . . C43 C48 1.379(8) yes . . C44 C45 1.384(8) yes . . C45 C46 1.365(10) yes . . C46 C47 1.380(9) yes . . C47 C48 1.382(8) yes . . C49 C50 1.405(8) yes . . C49 C54 1.407(8) yes . . C50 C51 1.367(8) yes . . C51 C52 1.395(8) yes . . C52 C53 1.390(8) yes . . C52 C55 1.483(8) yes . . C53 C54 1.386(7) yes . . C55 C56 1.374(8) yes . . C55 C60 1.390(8) yes . . C56 C57 1.376(9) yes . . C57 C58 1.389(9) yes . . C58 C59 1.412(7) yes . . C58 C61 1.469(8) yes . . C59 C60 1.371(7) yes . . C61 C62 1.427(11) yes . . C61 C66 1.352(11) yes . . C62 C63 1.367(12) yes . . C63 C64 1.367(17) yes . . C64 C65 1.404(17) yes . . C65 C66 1.406(9) yes . . C1 H1 0.950 no . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.949 no . . C7 H7 0.950 no . . C9 H9 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C22 H22 0.950 no . . C24 H24 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C56 H56 0.950 no . . C57 H57 0.950 no . . C59 H59 0.950 no . . C60 H60 0.950 no . . C62 H62 0.950 no . . C63 H63 0.950 no . . C64 H64 0.950 no . . C65 H65 0.950 no . . C66 H66 0.950 no . . C67 H67 0.950 no . . C68 H68A 0.980 no . . C68 H68B 0.980 no . . C68 H68C 0.980 no . . C69 H69A 0.980 no . . C69 H69B 0.980 no . . C69 H69C 0.980 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 N1 Cd1 N2 70.13(14) yes . . . N1 Cd1 N3 141.01(14) yes . . . N1 Cd1 N4 89.41(14) yes . . . N1 Cd1 N5 111.47(15) yes . . . N1 Cd1 N6 104.85(14) yes . . . N2 Cd1 N3 71.11(13) yes . . . N2 Cd1 N4 117.39(14) yes . . . N2 Cd1 N5 171.49(14) yes . . . N2 Cd1 N6 101.16(14) yes . . . N3 Cd1 N4 104.69(14) yes . . . N3 Cd1 N5 107.49(14) yes . . . N3 Cd1 N6 86.60(15) yes . . . N4 Cd1 N5 71.12(14) yes . . . N4 Cd1 N6 141.45(14) yes . . . N5 Cd1 N6 70.34(14) yes . . . O1 Cl1 O2 95.13(9) yes . . . O1 Cl1 O3 130.05(11) yes . . . O1 Cl1 O4 103.26(11) yes . . . O1 Cl1 O5 105.94(10) yes . . . O1 Cl1 O6 106.58(10) yes . . . O1 Cl1 O7 110.20(11) yes . . . O2 Cl1 O3 46.96(5) yes . . . O2 Cl1 O4 127.96(13) yes . . . O2 Cl1 O5 115.54(13) yes . . . O2 Cl1 O6 50.72(6) yes . . . O2 Cl1 O7 154.66(14) yes . . . O3 Cl1 O4 86.03(9) yes . . . O3 Cl1 O5 118.76(12) yes . . . O3 Cl1 O6 75.97(8) yes . . . O3 Cl1 O7 111.88(11) yes . . . O4 Cl1 O5 105.46(10) yes . . . O4 Cl1 O6 150.12(12) yes . . . O4 Cl1 O7 48.08(6) yes . . . O5 Cl1 O6 64.88(8) yes . . . O5 Cl1 O7 57.61(6) yes . . . O6 Cl1 O7 117.64(12) yes . . . O11 Cl2 O11 179.45(14) yes . . 2_655 O11 Cl2 O12 76.37(5) yes . . . O11 Cl2 O12 104.17(9) yes . . 2_655 O11 Cl2 O13 94.05(4) yes . . . O11 Cl2 O13 85.72(3) yes . . 2_655 O11 Cl2 O12 104.17(9) yes 2_655 . . O11 Cl2 O12 76.37(5) yes 2_655 . 2_655 O11 Cl2 O13 85.72(3) yes 2_655 . . O11 Cl2 O13 94.05(4) yes 2_655 . 2_655 O12 Cl2 O12 32.57(5) yes . . 2_655 O12 Cl2 O13 124.56(8) yes . . . O12 Cl2 O13 105.85(5) yes . . 2_655 O12 Cl2 O13 105.85(5) yes 2_655 . . O12 Cl2 O13 124.56(8) yes 2_655 . 2_655 O13 Cl2 O13 128.07(13) yes . . 2_655 O21 Cl3a O21 180.000 yes . . 3_656 O21 Cl3a O22 91.452(3) yes . . . O21 Cl3a O22 88.548(3) yes . . 3_656 O21 Cl3a O23 77.367(3) yes . . . O21 Cl3a O23 102.633(3) yes . . 3_656 O21 Cl3a O22 88.548(3) yes 3_656 . . O21 Cl3a O22 91.452(3) yes 3_656 . 3_656 O21 Cl3a O23 102.633(3) yes 3_656 . . O21 Cl3a O23 77.367(3) yes 3_656 . 3_656 O22 Cl3a O22 180.000(3) yes . . 3_656 O22 Cl3a O23 90.145(3) yes . . . O22 Cl3a O23 89.855(3) yes . . 3_656 O22 Cl3a O23 89.855(3) yes 3_656 . . O22 Cl3a O23 90.145(3) yes 3_656 . 3_656 O23 Cl3a O23 180.000 yes . . 3_656 Cl3b Cl3b O21 72.1435(12) yes 3_656 . 3_656 Cl3b Cl3b O22 82.707 yes 3_656 . 3_656 Cl3b Cl3b O23 74.201(3) yes 3_656 . . O21 Cl3b O22 111.6324(13) yes 3_656 . 3_656 O21 Cl3b O23 117.892(2) yes 3_656 . . O22 Cl3b O23 113.886(3) yes 3_656 . . Cl1 O2 O3 72.87(7) yes . . . Cl1 O2 O6 72.22(8) yes . . . O3 O2 O6 102.426(3) yes . . . Cl1 O3 O2 60.18(6) yes . . . Cl1 O4 O7 65.71(7) yes . . . Cl1 O5 O6 60.10(7) yes . . . Cl1 O5 O7 60.10(7) yes . . . O6 O5 O7 115.526 yes . . . Cl1 O6 O2 57.05(6) yes . . . Cl1 O6 O5 55.01(6) yes . . . O2 O6 O5 112.005(3) yes . . . Cl1 O7 O4 66.22(8) yes . . . Cl1 O7 O5 62.29(8) yes . . . O4 O7 O5 128.136(3) yes . . . Cl2 O11 O14 48.82(5) yes . . . Cl2 O13 O14 57.42(4) yes . . . O11 O14 O13 136.476(3) yes . . . Cl3a O21 Cl3b 45.2108(19) yes . . 3_656 Cl3a O22 Cl3b 44.7094(18) yes . . 3_656 Cl3a O23 Cl3b 47.047(3) yes . . . Cd1 N1 C1 123.3(4) yes . . . Cd1 N1 C5 117.5(4) yes . . . C1 N1 C5 119.3(5) yes . . . Cd1 N2 C6 120.7(4) yes . . . Cd1 N2 C10 119.3(3) yes . . . C6 N2 C10 119.8(4) yes . . . Cd1 N3 C11 117.3(3) yes . . . Cd1 N3 C15 122.8(4) yes . . . C11 N3 C15 119.1(5) yes . . . Cd1 N4 C16 123.9(4) yes . . . Cd1 N4 C20 117.7(3) yes . . . C16 N4 C20 118.4(4) yes . . . Cd1 N5 C21 119.0(4) yes . . . Cd1 N5 C25 120.4(3) yes . . . C21 N5 C25 120.0(5) yes . . . Cd1 N6 C26 117.1(3) yes . . . Cd1 N6 C30 124.3(4) yes . . . C26 N6 C30 118.5(5) yes . . . C67 N11 C68 120.8(9) yes . . . C67 N11 C69 124.2(9) yes . . . C68 N11 C69 115.0(9) yes . . . N1 C1 C2 122.7(6) yes . . . C1 C2 C3 118.2(6) yes . . . C2 C3 C4 119.7(6) yes . . . C3 C4 C5 118.8(6) yes . . . N1 C5 C4 121.3(5) yes . . . N1 C5 C6 116.3(4) yes . . . C4 C5 C6 122.4(5) yes . . . N2 C6 C5 115.2(5) yes . . . N2 C6 C7 121.3(5) yes . . . C5 C6 C7 123.5(4) yes . . . C6 C7 C8 119.9(5) yes . . . C7 C8 C9 118.1(5) yes . . . C7 C8 C31 119.0(4) yes . . . C9 C8 C31 122.8(5) yes . . . C8 C9 C10 119.5(5) yes . . . N2 C10 C9 121.4(4) yes . . . N2 C10 C11 114.6(4) yes . . . C9 C10 C11 123.9(5) yes . . . N3 C11 C10 116.5(4) yes . . . N3 C11 C12 121.7(4) yes . . . C10 C11 C12 121.8(4) yes . . . C11 C12 C13 118.2(5) yes . . . C12 C13 C14 120.1(6) yes . . . C13 C14 C15 118.2(5) yes . . . N3 C15 C14 122.7(5) yes . . . N4 C16 C17 122.9(5) yes . . . C16 C17 C18 119.2(6) yes . . . C17 C18 C19 118.5(6) yes . . . C18 C19 C20 120.1(6) yes . . . N4 C20 C19 121.0(5) yes . . . N4 C20 C21 115.4(4) yes . . . C19 C20 C21 123.6(5) yes . . . N5 C21 C20 116.4(5) yes . . . N5 C21 C22 121.4(5) yes . . . C20 C21 C22 122.1(5) yes . . . C21 C22 C23 119.5(5) yes . . . C22 C23 C24 118.0(5) yes . . . C22 C23 C49 120.0(5) yes . . . C24 C23 C49 121.9(5) yes . . . C23 C24 C25 120.1(5) yes . . . N5 C25 C24 121.1(5) yes . . . N5 C25 C26 115.4(5) yes . . . C24 C25 C26 123.4(5) yes . . . N6 C26 C25 116.3(5) yes . . . N6 C26 C27 120.8(5) yes . . . C25 C26 C27 122.9(5) yes . . . C26 C27 C28 119.8(6) yes . . . C27 C28 C29 119.1(6) yes . . . C28 C29 C30 119.0(6) yes . . . N6 C30 C29 122.8(5) yes . . . C8 C31 C32 118.4(5) yes . . . C8 C31 C36 122.4(5) yes . . . C32 C31 C36 119.2(5) yes . . . C31 C32 C33 119.8(5) yes . . . C32 C33 C34 121.8(5) yes . . . C33 C34 C35 117.5(5) yes . . . C33 C34 C37 120.9(5) yes . . . C35 C34 C37 121.5(5) yes . . . C34 C35 C36 121.3(5) yes . . . C31 C36 C35 120.3(5) yes . . . C34 C37 C38 120.5(5) yes . . . C34 C37 C42 122.6(5) yes . . . C38 C37 C42 116.9(5) yes . . . C37 C38 C39 121.6(5) yes . . . C38 C39 C40 121.7(5) yes . . . C39 C40 C41 117.1(5) yes . . . C39 C40 C43 121.5(5) yes . . . C41 C40 C43 121.4(5) yes . . . C40 C41 C42 120.9(5) yes . . . C37 C42 C41 121.8(5) yes . . . C40 C43 C44 121.0(5) yes . . . C40 C43 C48 121.8(5) yes . . . C44 C43 C48 117.1(5) yes . . . C43 C44 C45 121.3(6) yes . . . C44 C45 C46 119.9(6) yes . . . C45 C46 C47 120.0(6) yes . . . C46 C47 C48 120.1(6) yes . . . C43 C48 C47 121.6(5) yes . . . C23 C49 C50 120.8(5) yes . . . C23 C49 C54 121.3(5) yes . . . C50 C49 C54 117.8(5) yes . . . C49 C50 C51 120.8(5) yes . . . C50 C51 C52 121.7(5) yes . . . C51 C52 C53 118.0(5) yes . . . C51 C52 C55 121.2(5) yes . . . C53 C52 C55 120.7(5) yes . . . C52 C53 C54 121.2(5) yes . . . C49 C54 C53 120.4(5) yes . . . C52 C55 C56 119.2(5) yes . . . C52 C55 C60 122.4(5) yes . . . C56 C55 C60 118.4(5) yes . . . C55 C56 C57 120.3(6) yes . . . C56 C57 C58 123.1(6) yes . . . C57 C58 C59 115.6(5) yes . . . C57 C58 C61 121.3(5) yes . . . C59 C58 C61 123.1(5) yes . . . C58 C59 C60 121.4(5) yes . . . C55 C60 C59 121.1(5) yes . . . C58 C61 C62 117.3(6) yes . . . C58 C61 C66 123.6(6) yes . . . C62 C61 C66 119.1(6) yes . . . C61 C62 C63 119.6(8) yes . . . C62 C63 C64 120.1(10) yes . . . C63 C64 C65 122.1(8) yes . . . C64 C65 C66 116.5(9) yes . . . C61 C66 C65 122.4(8) yes . . . O51 C67 N11 119.8(9) yes . . . N1 C1 H1 118.653 no . . . C2 C1 H1 118.643 no . . . C1 C2 H2 120.873 no . . . C3 C2 H2 120.890 no . . . C2 C3 H3 120.160 no . . . C4 C3 H3 120.155 no . . . C3 C4 H4 120.594 no . . . C5 C4 H4 120.595 no . . . C6 C7 H7 120.052 no . . . C8 C7 H7 120.075 no . . . C8 C9 H9 120.296 no . . . C10 C9 H9 120.237 no . . . C11 C12 H12 120.901 no . . . C13 C12 H12 120.869 no . . . C12 C13 H13 119.925 no . . . C14 C13 H13 119.963 no . . . C13 C14 H14 120.871 no . . . C15 C14 H14 120.913 no . . . N3 C15 H15 118.686 no . . . C14 C15 H15 118.657 no . . . N4 C16 H16 118.564 no . . . C17 C16 H16 118.558 no . . . C16 C17 H17 120.392 no . . . C18 C17 H17 120.425 no . . . C17 C18 H18 120.768 no . . . C19 C18 H18 120.754 no . . . C18 C19 H19 119.975 no . . . C20 C19 H19 119.969 no . . . C21 C22 H22 120.249 no . . . C23 C22 H22 120.251 no . . . C23 C24 H24 119.974 no . . . C25 C24 H24 119.970 no . . . C26 C27 H27 120.077 no . . . C28 C27 H27 120.096 no . . . C27 C28 H28 120.457 no . . . C29 C28 H28 120.475 no . . . C28 C29 H29 120.520 no . . . C30 C29 H29 120.491 no . . . N6 C30 H30 118.605 no . . . C29 C30 H30 118.629 no . . . C31 C32 H32 120.110 no . . . C33 C32 H32 120.102 no . . . C32 C33 H33 119.120 no . . . C34 C33 H33 119.103 no . . . C34 C35 H35 119.353 no . . . C36 C35 H35 119.382 no . . . C31 C36 H36 119.864 no . . . C35 C36 H36 119.833 no . . . C37 C38 H38 119.190 no . . . C39 C38 H38 119.182 no . . . C38 C39 H39 119.160 no . . . C40 C39 H39 119.179 no . . . C40 C41 H41 119.585 no . . . C42 C41 H41 119.561 no . . . C37 C42 H42 119.149 no . . . C41 C42 H42 119.084 no . . . C43 C44 H44 119.317 no . . . C45 C44 H44 119.348 no . . . C44 C45 H45 120.057 no . . . C46 C45 H45 120.066 no . . . C45 C46 H46 119.988 no . . . C47 C46 H46 120.017 no . . . C46 C47 H47 119.956 no . . . C48 C47 H47 119.965 no . . . C43 C48 H48 119.231 no . . . C47 C48 H48 119.206 no . . . C49 C50 H50 119.599 no . . . C51 C50 H50 119.594 no . . . C50 C51 H51 119.173 no . . . C52 C51 H51 119.161 no . . . C52 C53 H53 119.377 no . . . C54 C53 H53 119.434 no . . . C49 C54 H54 119.767 no . . . C53 C54 H54 119.795 no . . . C55 C56 H56 119.853 no . . . C57 C56 H56 119.862 no . . . C56 C57 H57 118.466 no . . . C58 C57 H57 118.478 no . . . C58 C59 H59 119.281 no . . . C60 C59 H59 119.269 no . . . C55 C60 H60 119.419 no . . . C59 C60 H60 119.470 no . . . C61 C62 H62 120.191 no . . . C63 C62 H62 120.230 no . . . C62 C63 H63 119.932 no . . . C64 C63 H63 119.919 no . . . C63 C64 H64 118.934 no . . . C65 C64 H64 118.923 no . . . C64 C65 H65 121.751 no . . . C66 C65 H65 121.770 no . . . C61 C66 H66 118.802 no . . . C65 C66 H66 118.789 no . . . O51 C67 H67 120.126 no . . . N11 C67 H67 120.084 no . . . N11 C68 H68A 109.480 no . . . N11 C68 H68B 109.460 no . . . N11 C68 H68C 109.450 no . . . H68A C68 H68B 109.474 no . . . H68A C68 H68C 109.487 no . . . H68B C68 H68C 109.475 no . . . N11 C69 H69A 109.462 no . . . N11 C69 H69B 109.491 no . . . N11 C69 H69C 109.479 no . . . H69A C69 H69B 109.464 no . . . H69A C69 H69C 109.466 no . . . H69B C69 H69C 109.464 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Cd1 N2 C6 -4.3(3) no . . . . N1 Cd1 N2 C10 -178.9(3) no . . . . N2 Cd1 N1 C1 -178.5(4) no . . . . N2 Cd1 N1 C5 1.9(3) no . . . . N1 Cd1 N3 C11 15.1(5) no . . . . N1 Cd1 N3 C15 -175.9(3) no . . . . N3 Cd1 N1 C1 175.0(3) no . . . . N3 Cd1 N1 C5 -4.7(4) no . . . . N1 Cd1 N4 C16 65.2(3) no . . . . N1 Cd1 N4 C20 -115.2(3) no . . . . N4 Cd1 N1 C1 62.0(3) no . . . . N4 Cd1 N1 C5 -117.7(3) no . . . . N1 Cd1 N5 C21 86.2(3) no . . . . N1 Cd1 N5 C25 -102.4(3) no . . . . N5 Cd1 N1 C1 -7.4(4) no . . . . N5 Cd1 N1 C5 172.9(3) no . . . . N1 Cd1 N6 C26 107.9(3) no . . . . N1 Cd1 N6 C30 -71.1(3) no . . . . N6 Cd1 N1 C1 -81.7(3) no . . . . N6 Cd1 N1 C5 98.6(3) no . . . . N2 Cd1 N3 C11 8.6(3) no . . . . N2 Cd1 N3 C15 177.6(4) no . . . . N3 Cd1 N2 C6 171.4(3) no . . . . N3 Cd1 N2 C10 -3.2(3) no . . . . N2 Cd1 N4 C16 -2.0(4) no . . . . N2 Cd1 N4 C20 177.7(3) no . . . . N4 Cd1 N2 C6 74.2(3) no . . . . N4 Cd1 N2 C10 -100.4(3) no . . . . N2 Cd1 N6 C26 -179.9(3) no . . . . N2 Cd1 N6 C30 1.1(3) no . . . . N6 Cd1 N2 C6 -106.2(3) no . . . . N6 Cd1 N2 C10 79.2(3) no . . . . N3 Cd1 N4 C16 -78.1(3) no . . . . N3 Cd1 N4 C20 101.6(3) no . . . . N4 Cd1 N3 C11 123.0(3) no . . . . N4 Cd1 N3 C15 -68.0(3) no . . . . N3 Cd1 N5 C21 -95.4(3) no . . . . N3 Cd1 N5 C25 76.0(3) no . . . . N5 Cd1 N3 C11 -162.6(3) no . . . . N5 Cd1 N3 C15 6.4(4) no . . . . N3 Cd1 N6 C26 -110.0(3) no . . . . N3 Cd1 N6 C30 71.1(3) no . . . . N6 Cd1 N3 C11 -94.4(3) no . . . . N6 Cd1 N3 C15 74.6(3) no . . . . N4 Cd1 N5 C21 4.6(3) no . . . . N4 Cd1 N5 C25 176.0(4) no . . . . N5 Cd1 N4 C16 178.1(4) no . . . . N5 Cd1 N4 C20 -2.2(3) no . . . . N4 Cd1 N6 C26 -0.5(4) no . . . . N4 Cd1 N6 C30 -179.5(2) no . . . . N6 Cd1 N4 C16 178.6(2) no . . . . N6 Cd1 N4 C20 -1.7(4) no . . . . N5 Cd1 N6 C26 -0.0(3) no . . . . N5 Cd1 N6 C30 -179.0(4) no . . . . N6 Cd1 N5 C21 -175.1(4) no . . . . N6 Cd1 N5 C25 -3.7(3) no . . . . O1 Cl1 O2 O3 143.14(10) no . . . . O1 Cl1 O2 O6 -107.27(9) no . . . . O1 Cl1 O3 O2 -51.30(12) no . . . . O1 Cl1 O4 O7 105.37(9) no . . . . O1 Cl1 O5 O6 101.18(10) no . . . . O1 Cl1 O5 O7 -104.13(11) no . . . . O1 Cl1 O6 O2 82.93(9) no . . . . O1 Cl1 O6 O5 -100.19(10) no . . . . O1 Cl1 O7 O4 -89.89(11) no . . . . O1 Cl1 O7 O5 96.50(11) no . . . . O3 Cl1 O2 O6 109.59(4) no . . . . O2 Cl1 O4 O7 -147.15(17) no . . . . O4 Cl1 O2 O3 31.91(13) no . . . . O4 Cl1 O2 O6 141.50(16) no . . . . O2 Cl1 O5 O6 -2.67(7) no . . . . O2 Cl1 O5 O7 152.02(14) no . . . . O5 Cl1 O2 O3 -106.46(11) no . . . . O5 Cl1 O2 O6 3.13(8) no . . . . O2 Cl1 O6 O5 176.88(8) no . . . . O6 Cl1 O2 O3 -109.59(4) no . . . . O2 Cl1 O7 O4 92.0(4) no . . . . O2 Cl1 O7 O5 -81.6(4) no . . . . O7 Cl1 O2 O3 -38.7(4) no . . . . O7 Cl1 O2 O6 70.9(4) no . . . . O3 Cl1 O4 O7 -124.36(9) no . . . . O4 Cl1 O3 O2 -155.31(11) no . . . . O3 Cl1 O5 O6 -55.76(10) no . . . . O3 Cl1 O5 O7 98.94(12) no . . . . O5 Cl1 O3 O2 99.23(13) no . . . . O3 Cl1 O6 O2 -45.21(4) no . . . . O3 Cl1 O6 O5 131.67(8) no . . . . O6 Cl1 O3 O2 48.74(4) no . . . . O3 Cl1 O7 O4 62.55(10) no . . . . O3 Cl1 O7 O5 -111.06(13) no . . . . O7 Cl1 O3 O2 163.25(15) no . . . . O4 Cl1 O5 O6 -149.76(12) no . . . . O4 Cl1 O5 O7 4.93(5) no . . . . O5 Cl1 O4 O7 -5.60(6) no . . . . O4 Cl1 O6 O2 -99.9(3) no . . . . O4 Cl1 O6 O5 77.0(3) no . . . . O6 Cl1 O4 O7 -71.8(3) no . . . . O4 Cl1 O7 O5 -173.61(7) no . . . . O5 Cl1 O6 O2 -176.88(8) no . . . . O6 Cl1 O5 O7 154.69(7) no . . . . O5 Cl1 O7 O4 173.61(7) no . . . . O5 Cl1 O7 O5 -0(2555567) no . . . . O7 Cl1 O5 O6 -154.69(7) no . . . . O6 Cl1 O7 O4 147.70(13) no . . . . O6 Cl1 O7 O5 -25.91(8) no . . . . O7 Cl1 O6 O2 -152.84(14) no . . . . O7 Cl1 O6 O5 24.05(7) no . . . . O12 Cl2 O11 O14 146.86(5) no . . . . O12 Cl2 O11 O14 129.73(3) no 2_655 . . . O11 Cl2 O13 O14 -29.69(3) no . . . . O13 Cl2 O11 O14 22.25(3) no . . . . O11 Cl2 O13 O14 149.82(9) no . . 2_655 2_655 O13 Cl2 O11 O14 -105.68(10) no 2_655 . . . O12 Cl2 O11 O14 129.73(3) no . . 2_655 2_655 O12 Cl2 O11 O14 146.86(5) no 2_655 . 2_655 2_655 O11 Cl2 O13 O14 149.82(9) no 2_655 . . . O13 Cl2 O11 O14 -105.68(10) no . . 2_655 2_655 O11 Cl2 O13 O14 -29.69(3) no 2_655 . 2_655 2_655 O13 Cl2 O11 O14 22.25(3) no 2_655 . 2_655 2_655 O12 Cl2 O13 O14 -105.909(3) no . . . . O12 Cl2 O13 O14 -135.66(6) no . . 2_655 2_655 O12 Cl2 O13 O14 -135.66(6) no 2_655 . . . O12 Cl2 O13 O14 -105.909(3) no 2_655 . 2_655 2_655 O13 Cl2 O13 O14 58.04(4) no . . 2_655 2_655 O13 Cl2 O13 O14 58.04(4) no 2_655 . . . O21 Cl3a O22 Cl3b 53.265(2) no . . . 3_656 O22 Cl3a O21 Cl3b -45.7785(18) no . . . 3_656 O21 Cl3a O22 Cl3b 126.735(2) no . . 3_656 . O22 Cl3a O21 Cl3b 134.2215(18) no 3_656 . . 3_656 O21 Cl3a O23 Cl3b -133.377(2) no . . . . O23 Cl3a O21 Cl3b -135.6021(16) no . . . 3_656 O21 Cl3a O23 Cl3b -46.623(2) no . . 3_656 3_656 O23 Cl3a O21 Cl3b 44.3979(16) no 3_656 . . 3_656 O21 Cl3a O22 Cl3b -126.735(2) no 3_656 . . 3_656 O22 Cl3a O21 Cl3b -134.2215(18) no . . 3_656 . O21 Cl3a O22 Cl3b -53.265(2) no 3_656 . 3_656 . O22 Cl3a O21 Cl3b 45.7785(18) no 3_656 . 3_656 . O21 Cl3a O23 Cl3b 46.623(2) no 3_656 . . . O23 Cl3a O21 Cl3b -44.3979(16) no . . 3_656 . O21 Cl3a O23 Cl3b 133.377(2) no 3_656 . 3_656 3_656 O23 Cl3a O21 Cl3b 135.6021(16) no 3_656 . 3_656 . O22 Cl3a O23 Cl3b 135.2 no . . . . O23 Cl3a O22 Cl3b 130.6322(14) no . . . 3_656 O22 Cl3a O23 Cl3b 44.8322(13) no . . 3_656 3_656 O23 Cl3a O22 Cl3b -49.3678(14) no 3_656 . . 3_656 O22 Cl3a O23 Cl3b -44.8322(13) no 3_656 . . . O23 Cl3a O22 Cl3b 49.3678(14) no . . 3_656 . O22 Cl3a O23 Cl3b -135.2 no 3_656 . 3_656 3_656 O23 Cl3a O22 Cl3b -130.6322(14) no 3_656 . 3_656 . O21 Cl3b Cl3b O21 -180(3377316) no 3_656 . 3_656 . O21 Cl3b Cl3b O22 64.4250(12) no 3_656 . 3_656 . O21 Cl3b Cl3b O23 -52.992(3) no 3_656 . 3_656 3_656 Cl3b Cl3b O22 Cl3a -0(2550035) no 3_656 . 3_656 . O22 Cl3b Cl3b O21 -64.4250(12) no 3_656 . 3_656 . O22 Cl3b Cl3b O23 62.583(3) no 3_656 . 3_656 3_656 O23 Cl3b Cl3b O21 52.992(3) no . . 3_656 . O23 Cl3b Cl3b O22 -62.583(3) no . . 3_656 . O21 Cl3b O22 Cl3a 67.4612(12) no 3_656 . 3_656 . O22 Cl3b O21 Cl3a -74.3 no 3_656 . 3_656 . O21 Cl3b O23 Cl3a -59.3146(19) no 3_656 . . . O23 Cl3b O21 Cl3a 60.386(3) no . . 3_656 . O22 Cl3b O23 Cl3a 74.361(3) no 3_656 . . . O23 Cl3b O22 Cl3a -69.092(4) no . . 3_656 . Cl1 O2 O6 O5 -2.75(7) no . . . . O3 O2 O6 Cl1 67.2062(19) no . . . . O3 O2 O6 O5 64.4538(19) no . . . . O6 O2 O3 Cl1 -66.729(3) no . . . . Cl1 O4 O7 O5 7.20(8) no . . . . Cl1 O5 O6 O2 2.82(8) no . . . . Cl1 O5 O7 Cl1 -0(2550035) no . . . . Cl1 O5 O7 O4 -7.44(8) no . . . . O6 O5 O7 Cl1 24.2482(13) no . . . . O6 O5 O7 O4 16.8085(10) no . . . . O7 O5 O6 Cl1 -24.2478(6) no . . . . O7 O5 O6 O2 -21.4284(5) no . . . . Cl2 O11 O14 O13 -55.87(6) no . . . . Cl2 O13 O14 O11 52.79(7) no . . . . Cd1 N1 C1 C2 179.0(3) no . . . . Cd1 N1 C5 C4 -179.0(3) no . . . . Cd1 N1 C5 C6 0.3(5) no . . . . C1 N1 C5 C4 1.3(7) no . . . . C1 N1 C5 C6 -179.4(4) no . . . . C5 N1 C1 C2 -1.3(8) no . . . . Cd1 N2 C6 C5 5.9(5) no . . . . Cd1 N2 C6 C7 -174.1(3) no . . . . Cd1 N2 C10 C9 175.7(3) no . . . . Cd1 N2 C10 C11 -1.8(5) no . . . . C6 N2 C10 C9 1.0(7) no . . . . C6 N2 C10 C11 -176.4(4) no . . . . C10 N2 C6 C5 -179.6(4) no . . . . C10 N2 C6 C7 0.4(7) no . . . . Cd1 N3 C11 C10 -12.6(5) no . . . . Cd1 N3 C11 C12 167.4(3) no . . . . Cd1 N3 C15 C14 -168.5(4) no . . . . C11 N3 C15 C14 0.3(8) no . . . . C15 N3 C11 C10 178.0(4) no . . . . C15 N3 C11 C12 -2.0(7) no . . . . Cd1 N4 C16 C17 177.6(3) no . . . . Cd1 N4 C20 C19 180.0(3) no . . . . Cd1 N4 C20 C21 -0.2(5) no . . . . C16 N4 C20 C19 -0.3(7) no . . . . C16 N4 C20 C21 179.6(4) no . . . . C20 N4 C16 C17 -2.1(7) no . . . . Cd1 N5 C21 C20 -6.4(6) no . . . . Cd1 N5 C21 C22 170.7(3) no . . . . Cd1 N5 C25 C24 -170.7(3) no . . . . Cd1 N5 C25 C26 6.6(5) no . . . . C21 N5 C25 C24 0.6(7) no . . . . C21 N5 C25 C26 177.9(4) no . . . . C25 N5 C21 C20 -177.8(4) no . . . . C25 N5 C21 C22 -0.7(7) no . . . . Cd1 N6 C26 C25 3.2(5) no . . . . Cd1 N6 C26 C27 -177.1(3) no . . . . Cd1 N6 C30 C29 177.9(3) no . . . . C26 N6 C30 C29 -1.1(7) no . . . . C30 N6 C26 C25 -177.7(4) no . . . . C30 N6 C26 C27 2.0(7) no . . . . C68 N11 C67 O51 6.4(14) no . . . . C69 N11 C67 O51 -175.0(10) no . . . . N1 C1 C2 C3 0.1(8) no . . . . C1 C2 C3 C4 1.0(9) no . . . . C2 C3 C4 C5 -1.0(9) no . . . . C3 C4 C5 N1 -0.2(8) no . . . . C3 C4 C5 C6 -179.4(5) no . . . . N1 C5 C6 N2 -3.9(6) no . . . . N1 C5 C6 C7 176.1(4) no . . . . C4 C5 C6 N2 175.4(5) no . . . . C4 C5 C6 C7 -4.6(7) no . . . . N2 C6 C7 C8 -0.1(7) no . . . . C5 C6 C7 C8 179.9(4) no . . . . C6 C7 C8 C9 -1.6(7) no . . . . C6 C7 C8 C31 -177.8(4) no . . . . C7 C8 C9 C10 3.0(7) no . . . . C7 C8 C31 C32 -44.8(7) no . . . . C7 C8 C31 C36 133.4(5) no . . . . C9 C8 C31 C32 139.2(5) no . . . . C9 C8 C31 C36 -42.6(7) no . . . . C31 C8 C9 C10 179.1(4) no . . . . C8 C9 C10 N2 -2.8(7) no . . . . C8 C9 C10 C11 174.4(4) no . . . . N2 C10 C11 N3 9.5(6) no . . . . N2 C10 C11 C12 -170.4(4) no . . . . C9 C10 C11 N3 -167.8(4) no . . . . C9 C10 C11 C12 12.3(7) no . . . . N3 C11 C12 C13 2.5(7) no . . . . C10 C11 C12 C13 -177.5(4) no . . . . C11 C12 C13 C14 -1.4(8) no . . . . C12 C13 C14 C15 -0.2(9) no . . . . C13 C14 C15 N3 0.8(9) no . . . . N4 C16 C17 C18 2.2(8) no . . . . C16 C17 C18 C19 0.2(9) no . . . . C17 C18 C19 C20 -2.5(9) no . . . . C18 C19 C20 N4 2.6(8) no . . . . C18 C19 C20 C21 -177.2(5) no . . . . N4 C20 C21 N5 4.2(7) no . . . . N4 C20 C21 C22 -172.9(4) no . . . . C19 C20 C21 N5 -175.9(5) no . . . . C19 C20 C21 C22 7.0(8) no . . . . N5 C21 C22 C23 0.3(8) no . . . . C20 C21 C22 C23 177.2(4) no . . . . C21 C22 C23 C24 0.2(8) no . . . . C21 C22 C23 C49 -175.6(5) no . . . . C22 C23 C24 C25 -0.3(8) no . . . . C22 C23 C49 C50 -29.4(8) no . . . . C22 C23 C49 C54 147.2(5) no . . . . C24 C23 C49 C50 154.9(5) no . . . . C24 C23 C49 C54 -28.5(8) no . . . . C49 C23 C24 C25 175.5(5) no . . . . C23 C24 C25 N5 -0.1(8) no . . . . C23 C24 C25 C26 -177.1(5) no . . . . N5 C25 C26 N6 -6.3(6) no . . . . N5 C25 C26 C27 174.0(4) no . . . . C24 C25 C26 N6 170.9(4) no . . . . C24 C25 C26 C27 -8.8(7) no . . . . N6 C26 C27 C28 -2.0(8) no . . . . C25 C26 C27 C28 177.6(4) no . . . . C26 C27 C28 C29 1.1(8) no . . . . C27 C28 C29 C30 -0.2(8) no . . . . C28 C29 C30 N6 0.2(8) no . . . . C8 C31 C32 C33 175.4(4) no . . . . C8 C31 C36 C35 -173.4(4) no . . . . C32 C31 C36 C35 4.9(8) no . . . . C36 C31 C32 C33 -2.9(8) no . . . . C31 C32 C33 C34 -0.7(8) no . . . . C32 C33 C34 C35 2.2(8) no . . . . C32 C33 C34 C37 -174.1(5) no . . . . C33 C34 C35 C36 -0.2(8) no . . . . C33 C34 C37 C38 27.4(7) no . . . . C33 C34 C37 C42 -154.0(5) no . . . . C35 C34 C37 C38 -148.8(5) no . . . . C35 C34 C37 C42 29.8(8) no . . . . C37 C34 C35 C36 176.1(4) no . . . . C34 C35 C36 C31 -3.4(8) no . . . . C34 C37 C38 C39 176.2(5) no . . . . C34 C37 C42 C41 -176.4(4) no . . . . C38 C37 C42 C41 2.2(7) no . . . . C42 C37 C38 C39 -2.5(8) no . . . . C37 C38 C39 C40 -0.1(8) no . . . . C38 C39 C40 C41 2.9(8) no . . . . C38 C39 C40 C43 -175.7(5) no . . . . C39 C40 C41 C42 -3.1(7) no . . . . C39 C40 C43 C44 22.3(7) no . . . . C39 C40 C43 C48 -159.5(5) no . . . . C41 C40 C43 C44 -156.2(5) no . . . . C41 C40 C43 C48 22.0(7) no . . . . C43 C40 C41 C42 175.4(4) no . . . . C40 C41 C42 C37 0.6(8) no . . . . C40 C43 C44 C45 178.9(5) no . . . . C40 C43 C48 C47 -178.6(5) no . . . . C44 C43 C48 C47 -0.4(8) no . . . . C48 C43 C44 C45 0.7(8) no . . . . C43 C44 C45 C46 0.7(9) no . . . . C44 C45 C46 C47 -2.4(10) no . . . . C45 C46 C47 C48 2.7(10) no . . . . C46 C47 C48 C43 -1.2(10) no . . . . C23 C49 C50 C51 174.0(5) no . . . . C23 C49 C54 C53 -174.1(5) no . . . . C50 C49 C54 C53 2.7(8) no . . . . C54 C49 C50 C51 -2.8(9) no . . . . C49 C50 C51 C52 0.4(9) no . . . . C50 C51 C52 C53 2.1(9) no . . . . C50 C51 C52 C55 -173.9(5) no . . . . C51 C52 C53 C54 -2.2(8) no . . . . C51 C52 C55 C56 50.1(8) no . . . . C51 C52 C55 C60 -132.4(6) no . . . . C53 C52 C55 C56 -125.8(6) no . . . . C53 C52 C55 C60 51.7(8) no . . . . C55 C52 C53 C54 173.9(5) no . . . . C52 C53 C54 C49 -0.2(8) no . . . . C52 C55 C56 C57 176.7(5) no . . . . C52 C55 C60 C59 -179.1(5) no . . . . C56 C55 C60 C59 -1.6(8) no . . . . C60 C55 C56 C57 -0.9(8) no . . . . C55 C56 C57 C58 1.7(10) no . . . . C56 C57 C58 C59 -0.0(9) no . . . . C56 C57 C58 C61 178.6(6) no . . . . C57 C58 C59 C60 -2.5(8) no . . . . C57 C58 C61 C62 41.3(8) no . . . . C57 C58 C61 C66 -137.0(6) no . . . . C59 C58 C61 C62 -140.1(5) no . . . . C59 C58 C61 C66 41.5(8) no . . . . C61 C58 C59 C60 178.9(5) no . . . . C58 C59 C60 C55 3.4(8) no . . . . C58 C61 C62 C63 -177.9(5) no . . . . C58 C61 C66 C65 176.2(5) no . . . . C62 C61 C66 C65 -2.0(9) no . . . . C66 C61 C62 C63 0.5(9) no . . . . C61 C62 C63 C64 2.3(11) no . . . . C62 C63 C64 C65 -3.6(12) no . . . . C63 C64 C65 C66 2.0(11) no . . . . C64 C65 C66 C61 0.8(10) no . . . . 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 O11 O14 2.43634(11) no . 2_655 O12 O14 2.33137(10) no . . O12 O14 2.39017(10) no . 2_655 O13 O14 2.07935(8) no . 2_655 O14 O14 1.89388(7) no . 2_655 O51 C68 2.691(15) no . . N1 C3 2.741(8) no . . N2 C8 2.764(7) no . . N3 C13 2.746(8) no . . N4 C18 2.771(7) no . . N5 C23 2.777(7) no . . N6 C28 2.765(7) no . . C1 C4 2.702(9) no . . C2 C5 2.729(8) no . . C4 C7 3.006(8) no . . C6 C9 2.730(7) no . . C7 C10 2.714(7) no . . C7 C32 2.976(8) no . . C9 C12 3.020(7) no . . C9 C36 3.084(7) no . . C11 C14 2.736(7) no . . C12 C15 2.714(8) no . . C16 C19 2.700(8) no . . C17 C20 2.733(8) no . . C19 C22 3.000(8) no . . C21 C24 2.737(8) no . . C22 C25 2.740(7) no . . C22 C50 2.958(8) no . . C24 C27 3.015(8) no . . C24 C54 2.995(8) no . . C26 C29 2.732(8) no . . C27 C30 2.702(8) no . . C31 C34 2.815(8) no . . C32 C35 2.761(8) no . . C33 C36 2.757(7) no . . C33 C38 2.958(7) no . . C35 C42 3.017(7) no . . C37 C40 2.837(7) no . . C38 C41 2.750(8) no . . C39 C42 2.743(7) no . . C39 C44 2.988(8) no . . C41 C48 2.987(7) no . . C43 C46 2.796(8) no . . C44 C47 2.745(9) no . . C45 C48 2.756(9) no . . C49 C52 2.819(8) no . . C50 C53 2.766(8) no . . C51 C54 2.763(8) no . . C51 C56 3.049(8) no . . C53 C56 3.569(8) no . . C53 C60 3.113(7) no . . C55 C58 2.827(8) no . . C56 C59 2.753(8) no . . C57 C60 2.730(8) no . . C57 C62 2.975(10) no . . C59 C66 3.098(8) no . . C61 C64 2.758(10) no . . C62 C65 2.801(14) no . . C63 C66 2.760(14) no . . Cl3a O24 2.32402(11) no . . Cl3a O24 2.32402(11) no . 3_656 Cl3b O24 3.44107(16) no . 3_656 Cl3b O31 2.99(3) no . . O1 C12 3.311(5) no . . O1 C16 3.405(6) no . 1_545 O1 C41 3.368(5) no . 7_546 O2 C5 3.353(5) no . 1_545 O2 C6 3.079(5) no . 1_545 O2 C7 3.132(5) no . 1_545 O3 C7 3.294(5) no . 1_545 O4 C9 3.542(5) no . . O4 C62 3.432(9) no . 3_656 O5 C10 3.506(5) no . . O5 C30 3.261(6) no . . O5 C69 3.536(14) no . 5_445 O6 C4 3.430(6) no . 1_545 O6 C5 3.219(5) no . 1_545 O6 C6 3.473(5) no . 1_545 O6 C16 3.374(5) no . 1_545 O6 C69 3.472(14) no . 5_445 O7 C9 2.920(5) no . . O7 C10 3.239(5) no . . O7 C11 3.561(5) no . . O7 C12 3.383(5) no . . O7 C68 3.477(12) no . 5_445 O11 C19 3.519(6) no . 2_645 O11 C45 3.334(6) no . 6_545 O11 C46 3.464(6) no . 6_545 O12 C24 3.495(6) no . . O12 C24 3.414(6) no . 2_655 O12 C27 3.453(6) no . . O12 C54 3.166(6) no . 2_655 O13 C22 3.588(6) no . 2_645 O13 C27 3.348(6) no . 2_655 O13 C28 3.449(7) no . 2_655 O13 C50 3.318(6) no . 1_545 O14 C19 3.410(7) no . 2_645 O14 C22 3.113(6) no . 2_645 O21 O24 3.44690(16) no . . O21 O24 1.86909(7) no . 3_656 O21 O31 3.35(3) no . 3_656 O22 O24 3.47996(15) no . . O22 O24 1.93535(6) no . 3_656 O22 O31 3.20(3) no . 3_656 O22 C14 3.243(6) no . . O22 C18 3.506(7) no . 1_545 O23 O24 2.18878(9) no . . O23 O24 3.22567(11) no . 3_656 O23 C15 3.294(6) no . . O23 C18 3.536(6) no . 1_545 O23 C24 3.512(6) no . . O24 Cl3a 2.32402(11) no . . O24 Cl3b 3.44107(16) no . 3_656 O24 O21 3.44690(16) no . . O24 O21 1.86909(7) no . 3_656 O24 O22 3.47996(15) no . . O24 O22 1.93535(6) no . 3_656 O24 O23 2.18878(9) no . . O24 O23 3.22567(11) no . 3_656 O24 O31 1.83(3) no . . O24 O31 3.34(3) no . 3_666 O24 C22 3.534(6) no . . O31 Cl3b 2.99(3) no . . O31 O21 3.35(3) no . 3_656 O31 O22 3.20(3) no . 3_656 O31 O24 1.83(3) no . . O31 O24 3.34(3) no . 3_666 O31 C19 3.57(3) no . 3_666 O31 C22 3.48(3) no . . O51 C4 3.175(9) no . 2_655 O51 C7 3.425(9) no . 2_655 O51 C65 3.584(13) no . 6_655 N3 C48 3.357(8) no . 7_556 N6 C60 3.500(7) no . 2_655 C1 C55 3.475(8) no . 2_655 C1 C56 3.558(9) no . 2_655 C2 C56 3.353(9) no . 2_655 C2 C57 3.271(9) no . 2_655 C3 C69 3.440(17) no . 5_455 C4 O6 3.430(6) no . 1_565 C4 O51 3.175(9) no . 2_655 C4 C69 3.599(16) no . 5_455 C5 O2 3.353(5) no . 1_565 C5 O6 3.219(5) no . 1_565 C6 O2 3.079(5) no . 1_565 C6 O6 3.473(5) no . 1_565 C7 O2 3.132(5) no . 1_565 C7 O3 3.294(5) no . 1_565 C7 O51 3.425(9) no . 2_655 C9 O4 3.542(5) no . . C9 O7 2.920(5) no . . C9 C41 3.520(7) no . 7_556 C9 C42 3.522(7) no . 7_556 C10 O5 3.506(5) no . . C10 O7 3.239(5) no . . C11 O7 3.561(5) no . . C12 O1 3.311(5) no . . C12 O7 3.383(5) no . . C12 C39 3.544(8) no . 7_556 C12 C40 3.560(8) no . 7_556 C13 C56 3.503(9) no . 3_656 C14 O22 3.243(6) no . . C15 O23 3.294(6) no . . C15 C47 3.502(9) no . 7_556 C15 C48 3.532(9) no . 7_556 C16 O1 3.405(6) no . 1_565 C16 O6 3.374(5) no . 1_565 C16 C29 3.539(8) no . 1_565 C17 C29 3.426(8) no . 1_565 C17 C30 3.600(8) no . 1_565 C18 O22 3.506(7) no . 1_565 C18 O23 3.536(6) no . 1_565 C18 C27 3.557(9) no . 1_565 C18 C28 3.538(9) no . 1_565 C19 O11 3.519(6) no . 2_665 C19 O14 3.410(7) no . 2_665 C19 O31 3.57(3) no . 3_666 C22 O13 3.588(6) no . 2_665 C22 O14 3.113(6) no . 2_665 C22 O24 3.534(6) no . . C22 O31 3.48(3) no . . C24 O12 3.495(6) no . . C24 O12 3.414(6) no . 2_655 C24 O23 3.512(6) no . . C27 O12 3.453(6) no . . C27 O13 3.348(6) no . 2_655 C27 C18 3.557(9) no . 1_545 C27 C53 3.529(8) no . 2_655 C28 O13 3.449(7) no . 2_655 C28 C18 3.538(9) no . 1_545 C29 C16 3.539(8) no . 1_545 C29 C17 3.426(8) no . 1_545 C30 O5 3.261(6) no . . C30 C17 3.600(8) no . 1_545 C30 C60 3.553(8) no . 2_655 C32 C64 3.567(10) no . 5_455 C32 C67 3.524(11) no . 2_655 C33 C64 3.494(10) no . 5_455 C36 C68 3.497(13) no . 5_445 C39 C12 3.544(8) no . 7_556 C40 C12 3.560(8) no . 7_556 C41 O1 3.368(5) no . 7_546 C41 C9 3.520(7) no . 7_556 C41 C57 3.488(8) no . 5_445 C42 C9 3.522(7) no . 7_556 C45 O11 3.334(6) no . 6_555 C46 O11 3.464(6) no . 6_555 C47 C15 3.502(9) no . 7_556 C48 N3 3.357(8) no . 7_556 C48 C15 3.532(9) no . 7_556 C50 O13 3.318(6) no . 1_565 C53 C27 3.529(8) no . 2_655 C54 O12 3.166(6) no . 2_655 C55 C1 3.475(8) no . 2_655 C56 C1 3.558(9) no . 2_655 C56 C2 3.353(9) no . 2_655 C56 C13 3.503(9) no . 3_656 C57 C2 3.271(9) no . 2_655 C57 C41 3.488(8) no . 5_555 C60 N6 3.500(7) no . 2_655 C60 C30 3.553(8) no . 2_655 C62 O4 3.432(9) no . 3_656 C64 C32 3.567(10) no . 5_545 C64 C33 3.494(10) no . 5_545 C65 O51 3.584(13) no . 6_645 C67 C32 3.524(11) no . 2_655 C68 O7 3.477(12) no . 5_555 C68 C36 3.497(13) no . 5_555 C69 O5 3.536(14) no . 5_555 C69 O6 3.472(14) no . 5_555 C69 C3 3.440(17) no . 5_545 C69 C4 3.599(16) no . 5_545 Cd1 H1 3.2768 no . . Cd1 H15 3.2707 no . . Cd1 H16 3.2829 no . . Cd1 H30 3.3252 no . . O51 H68A 2.6824 no . . O51 H68B 2.6286 no . . N1 H2 3.2296 no . . N1 H4 3.2169 no . . N1 H16 3.4843 no . . N2 H7 3.2079 no . . N2 H9 3.2357 no . . N2 H30 3.1434 no . . N3 H12 3.2253 no . . N3 H14 3.2409 no . . N3 H30 3.5539 no . . N4 H1 3.4187 no . . N4 H17 3.2362 no . . N4 H19 3.2285 no . . N5 H1 3.4784 no . . N5 H15 3.3286 no . . N5 H22 3.2320 no . . N5 H24 3.2324 no . . N6 H27 3.2333 no . . N6 H29 3.2360 no . . C1 H3 3.2137 no . . C2 H4 3.2405 no . . C3 H1 3.2033 no . . C4 H2 3.2467 no . . C4 H7 2.7170 no . . C5 H1 3.1553 no . . C5 H3 3.2436 no . . C5 H7 2.7208 no . . C6 H4 2.7047 no . . C7 H4 2.7149 no . . C7 H9 3.2422 no . . C7 H32 2.7691 no . . C8 H32 2.6263 no . . C8 H36 2.6776 no . . C9 H7 3.2393 no . . C9 H12 2.7429 no . . C9 H36 2.8592 no . . C10 H12 2.7103 no . . C10 H30 3.4011 no . . C11 H9 2.7365 no . . C11 H13 3.2484 no . . C11 H15 3.1620 no . . C11 H30 3.5173 no . . C12 H9 2.7388 no . . C12 H14 3.2567 no . . C13 H15 3.2035 no . . C14 H12 3.2523 no . . C15 H13 3.2122 no . . C16 H18 3.2290 no . . C17 H19 3.2302 no . . C18 H16 3.2145 no . . C19 H17 3.2366 no . . C19 H22 2.7047 no . . C20 H16 3.1714 no . . C20 H18 3.2592 no . . C20 H22 2.6987 no . . C21 H19 2.7140 no . . C22 H19 2.7116 no . . C22 H24 3.2563 no . . C22 H50 2.7032 no . . C23 H50 2.6669 no . . C23 H54 2.6811 no . . C24 H22 3.2560 no . . C24 H27 2.7302 no . . C24 H54 2.7156 no . . C25 H27 2.7122 no . . C26 H24 2.7140 no . . C26 H28 3.2556 no . . C26 H30 3.1682 no . . C27 H24 2.7245 no . . C27 H29 3.2288 no . . C28 H30 3.2143 no . . C29 H27 3.2249 no . . C30 H28 3.2266 no . . C31 H7 2.6335 no . . C31 H9 2.6964 no . . C31 H33 3.2649 no . . C31 H35 3.2544 no . . C32 H7 2.7412 no . . C32 H36 3.2465 no . . C33 H35 3.2333 no . . C33 H38 2.6568 no . . C34 H32 3.2778 no . . C34 H36 3.2827 no . . C34 H38 2.6508 no . . C34 H42 2.6806 no . . C35 H33 3.2322 no . . C35 H42 2.7650 no . . C36 H9 2.8981 no . . C36 H32 3.2452 no . . C37 H33 2.6488 no . . C37 H35 2.6673 no . . C37 H39 3.2661 no . . C37 H41 3.2752 no . . C38 H33 2.6853 no . . C38 H42 3.2308 no . . C39 H41 3.2397 no . . C39 H44 2.6876 no . . C40 H38 3.2644 no . . C40 H42 3.2722 no . . C40 H44 2.6847 no . . C40 H48 2.6714 no . . C41 H39 3.2374 no . . C41 H48 2.6912 no . . C42 H35 2.7381 no . . C42 H38 3.2297 no . . C43 H39 2.6778 no . . C43 H41 2.6833 no . . C43 H45 3.2887 no . . C43 H47 3.2622 no . . C44 H39 2.6971 no . . C44 H46 3.2387 no . . C44 H48 3.2412 no . . C45 H47 3.2334 no . . C46 H44 3.2321 no . . C46 H48 3.2455 no . . C47 H45 3.2363 no . . C48 H41 2.6885 no . . C48 H44 3.2376 no . . C48 H46 3.2507 no . . C49 H22 2.6569 no . . C49 H24 2.6772 no . . C49 H51 3.2626 no . . C49 H53 3.2783 no . . C50 H22 2.6698 no . . C50 H54 3.2701 no . . C51 H53 3.2470 no . . C51 H56 2.8305 no . . C52 H50 3.2632 no . . C52 H54 3.2709 no . . C52 H56 2.6129 no . . C52 H60 2.6848 no . . C53 H51 3.2449 no . . C53 H60 2.9502 no . . C54 H24 2.7450 no . . C54 H50 3.2693 no . . C55 H51 2.6651 no . . C55 H53 2.6528 no . . C55 H57 3.2322 no . . C55 H59 3.2550 no . . C56 H51 2.8947 no . . C56 H60 3.2321 no . . C57 H59 3.2353 no . . C57 H62 2.7381 no . . C58 H56 3.2786 no . . C58 H60 3.2803 no . . C58 H62 2.6230 no . . C58 H66 2.6516 no . . C59 H57 3.2343 no . . C59 H66 2.8625 no . . C60 H53 2.9039 no . . C60 H56 3.2371 no . . C61 H57 2.6396 no . . C61 H59 2.7084 no . . C61 H63 3.2768 no . . C61 H65 3.2737 no . . C62 H57 2.7175 no . . C62 H64 3.2191 no . . C62 H66 3.2545 no . . C63 H65 3.2838 no . . C64 H62 3.2277 no . . C64 H66 3.2496 no . . C65 H63 3.2772 no . . C66 H59 2.9006 no . . C66 H62 3.2523 no . . C66 H64 3.2505 no . . C67 H68A 2.6157 no . . C67 H68B 2.6265 no . . C67 H68C 3.1682 no . . C67 H69A 2.7367 no . . C67 H69B 2.7436 no . . C67 H69C 3.2498 no . . C68 H67 3.2271 no . . C68 H69A 3.0583 no . . C68 H69B 3.0364 no . . C68 H69C 2.4061 no . . C69 H67 2.6619 no . . C69 H68A 3.0510 no . . C69 H68B 3.0551 no . . C69 H68C 2.3735 no . . H1 H2 2.3169 no . . H2 H3 2.3279 no . . H3 H4 2.3510 no . . H4 H7 2.1559 no . . H7 H32 2.4310 no . . H9 H12 2.1981 no . . H9 H36 2.5104 no . . H12 H13 2.3568 no . . H13 H14 2.3271 no . . H14 H15 2.3151 no . . H16 H17 2.3086 no . . H17 H18 2.3342 no . . H18 H19 2.3515 no . . H19 H22 2.1489 no . . H22 H50 2.2257 no . . H24 H27 2.1748 no . . H24 H54 2.2581 no . . H27 H28 2.3331 no . . H28 H29 2.3323 no . . H29 H30 2.3112 no . . H32 H33 2.3304 no . . H33 H38 2.1885 no . . H35 H36 2.3405 no . . H35 H42 2.2902 no . . H38 H39 2.3009 no . . H39 H44 2.1831 no . . H41 H42 2.3234 no . . H41 H48 2.1591 no . . H44 H45 2.3258 no . . H45 H46 2.3158 no . . H46 H47 2.3303 no . . H47 H48 2.3203 no . . H50 H51 2.2992 no . . H51 H56 2.5949 no . . H53 H54 2.3248 no . . H53 H60 2.6300 no . . H56 H57 2.3024 no . . H57 H62 2.3546 no . . H59 H60 2.3039 no . . H59 H66 2.5025 no . . H62 H63 2.3194 no . . H63 H64 2.3007 no . . H64 H65 2.3637 no . . H65 H66 2.3634 no . . H67 H68A 3.4825 no . . H67 H68B 3.5321 no . . H67 H69A 2.7388 no . . H67 H69B 2.7088 no . . H67 H69C 3.5835 no . . H68A H69B 3.4428 no . . H68A H69C 3.0822 no . . H68B H69A 3.4759 no . . H68B H69C 3.0726 no . . H68C H69A 3.0615 no . . H68C H69B 3.0307 no . . H68C H69C 1.9698 no . . Cl1 H12 3.4985 no . . Cl1 H16 3.1888 no . 1_545 Cl1 H41 3.3623 no . 7_546 Cl1 H62 3.5421 no . 3_656 Cl1 H68C 3.5322 no . 5_445 Cl1 H69C 3.3797 no . 5_445 Cl2 H24 3.5946 no . . Cl2 H24 3.5946 no . 2_655 Cl2 H27 3.1084 no . . Cl2 H27 3.1084 no . 2_655 Cl2 H45 3.5372 no . 5_545 Cl2 H45 3.5372 no . 6_545 Cl2 H50 3.2530 no . 1_545 Cl2 H50 3.2530 no . 2_645 Cl3a H14 3.5486 no . . Cl3a H14 3.5486 no . 3_656 Cl3a H15 3.5015 no . . Cl3a H15 3.5015 no . 3_656 Cl3a H18 3.4003 no . 1_545 Cl3a H18 3.4003 no . 3_666 Cl3b H15 3.0646 no . . Cl3b H18 3.3170 no . 3_666 O1 H12 2.9638 no . . O1 H16 2.6162 no . 1_545 O1 H17 3.1991 no . 1_545 O1 H41 2.4559 no . 7_546 O1 H48 3.1196 no . 7_546 O1 H57 3.1526 no . 3_656 O1 H62 3.2733 no . 3_656 O2 H7 3.2449 no . 1_545 O2 H16 2.8784 no . 1_545 O2 H32 3.5681 no . 1_545 O2 H41 3.0766 no . 7_546 O2 H42 3.5681 no . 7_546 O2 H69C 3.5840 no . 5_445 O3 H7 3.1305 no . 1_545 O3 H32 2.9540 no . 1_545 O3 H42 3.4584 no . 7_546 O3 H64 2.8711 no . 5_445 O3 H68C 3.5992 no . 5_445 O3 H69B 3.3236 no . 5_445 O3 H69C 3.2574 no . 5_445 O4 H9 3.0778 no . . O4 H12 3.1809 no . . O4 H36 2.8261 no . . O4 H62 2.6001 no . 3_656 O4 H63 3.3841 no . 3_656 O4 H64 2.9099 no . 5_445 O4 H68C 3.2525 no . 5_445 O5 H12 3.4656 no . . O5 H16 3.2598 no . 1_545 O5 H17 3.5463 no . 1_545 O5 H29 3.3153 no . . O5 H30 2.5231 no . . O5 H68C 2.9076 no . 5_445 O5 H69C 2.6212 no . 5_445 O6 H16 2.5790 no . 1_545 O6 H29 3.0829 no . . O6 H30 3.3986 no . . O6 H69B 3.2815 no . 5_445 O6 H69C 2.7756 no . 5_445 O7 H9 2.7133 no . . O7 H12 2.9061 no . . O7 H30 3.5294 no . . O7 H36 3.0129 no . . O7 H62 3.4070 no . 3_656 O7 H68A 3.5085 no . 5_445 O7 H68C 2.6418 no . 5_445 O7 H69C 3.1697 no . 5_445 O11 H19 2.6703 no . 2_645 O11 H22 2.9272 no . 2_645 O11 H24 3.4528 no . 2_655 O11 H27 3.3480 no . 2_655 O11 H45 2.6313 no . 6_545 O11 H46 2.9037 no . 6_545 O11 H50 2.8136 no . 2_645 O11 H54 3.0610 no . 2_655 O12 H24 2.5724 no . . O12 H24 2.4771 no . 2_655 O12 H27 2.5035 no . . O12 H27 2.8219 no . 2_655 O12 H45 3.3359 no . 6_545 O12 H54 3.1198 no . . O12 H54 2.4946 no . 2_655 O13 H19 3.2419 no . 2_645 O13 H22 3.3056 no . 2_645 O13 H27 2.6837 no . 2_655 O13 H28 2.8923 no . 2_655 O13 H45 2.8432 no . 5_545 O13 H50 2.5180 no . 1_545 O13 H50 3.5157 no . 2_645 O13 H51 3.4651 no . 1_545 O14 H19 2.7721 no . 2_645 O14 H22 2.6359 no . 2_645 O14 H27 3.1335 no . 2_655 O14 H28 3.5952 no . 2_655 O14 H50 2.9227 no . 1_545 O14 H50 2.7078 no . 2_645 O21 H14 3.2083 no . 3_656 O21 H15 3.2927 no . 3_656 O21 H18 2.8640 no . 1_545 O21 H19 3.4864 no . 1_545 O21 H46 3.3548 no . 5_545 O21 H54 3.4778 no . . O22 H14 2.4601 no . . O22 H15 3.3384 no . . O22 H18 2.8075 no . 1_545 O23 H14 3.3605 no . . O23 H15 2.5137 no . . O23 H18 2.5868 no . 1_545 O24 H15 3.0570 no . . O24 H18 3.4015 no . 3_666 O24 H46 3.4906 no . 7_556 O31 H19 3.3796 no . . O31 H19 3.4158 no . 3_666 O31 H22 3.1366 no . . O31 H46 3.3559 no . 5_555 O31 H46 3.5437 no . 7_556 O31 H47 3.4137 no . 5_555 O51 H4 2.2283 no . 2_655 O51 H7 2.4835 no . 2_655 O51 H32 3.4262 no . 2_655 O51 H65 3.3566 no . . O51 H65 2.8494 no . 6_655 O51 H69B 2.9639 no . 6_655 N1 H29 3.5313 no . 1_565 N3 H17 3.5439 no . 1_545 N3 H48 3.2690 no . 7_556 N4 H47 3.1770 no . 7_556 N4 H48 3.5016 no . 7_556 N6 H60 2.7731 no . 2_655 N11 H65 3.1501 no . . N11 H65 3.5484 no . 6_655 N11 H66 3.4743 no . 6_655 C1 H28 3.3574 no . 1_565 C1 H29 2.9793 no . 1_565 C1 H51 3.3550 no . 2_655 C2 H29 3.0022 no . 1_565 C2 H57 3.4952 no . 2_655 C3 H29 3.5717 no . 1_565 C3 H69A 3.2443 no . 5_455 C3 H69B 2.9010 no . 5_455 C4 H66 3.1433 no . 2_655 C4 H69B 2.8107 no . 5_455 C5 H66 3.5790 no . 2_655 C7 H67 3.4521 no . 2_655 C7 H68B 3.1697 no . 5_445 C7 H68C 3.3422 no . 5_445 C8 H42 3.5623 no . 7_556 C8 H68B 3.3720 no . 5_445 C8 H68C 3.1827 no . 5_445 C9 H68C 3.4679 no . 5_445 C11 H48 3.4806 no . 7_556 C12 H17 3.4155 no . 1_545 C12 H39 3.4424 no . 7_556 C13 H17 3.0682 no . 1_545 C13 H53 3.4581 no . 3_656 C14 H17 2.9615 no . 1_545 C14 H53 3.4833 no . 3_656 C15 H17 3.1970 no . 1_545 C15 H18 3.5882 no . 1_545 C16 H29 3.4034 no . 1_565 C16 H47 3.0363 no . 7_556 C16 H48 3.0136 no . 7_556 C17 H47 3.2130 no . 7_556 C18 H47 3.5333 no . 7_556 C19 H28 3.5704 no . 1_565 C20 H28 3.5913 no . 1_565 C20 H47 3.4818 no . 7_556 C26 H18 3.5597 no . 1_545 C26 H60 2.8902 no . 2_655 C27 H18 3.5404 no . 1_545 C27 H53 3.2419 no . 2_655 C27 H60 3.0171 no . 2_655 C28 H1 3.5165 no . 1_545 C28 H44 3.2271 no . 6_545 C28 H45 3.4779 no . 6_545 C28 H60 3.0611 no . 2_655 C29 H17 3.5759 no . 1_545 C29 H60 2.9487 no . 2_655 C30 H17 3.3964 no . 1_545 C30 H59 3.5153 no . 2_655 C30 H60 2.7909 no . 2_655 C31 H42 3.5243 no . 7_556 C31 H67 3.2583 no . 2_655 C31 H68A 3.3949 no . 5_445 C31 H68B 3.4267 no . 5_445 C31 H68C 3.5652 no . 5_445 C32 H42 3.3000 no . 7_556 C32 H64 3.4604 no . 5_455 C32 H67 2.8814 no . 2_655 C33 H67 3.1454 no . 2_655 C35 H63 3.5749 no . 3_656 C35 H68A 3.4501 no . 5_445 C36 H63 3.5458 no . 3_656 C36 H68A 2.9071 no . 5_445 C36 H68B 3.5739 no . 5_445 C36 H68C 3.4800 no . 5_445 C37 H3 3.3664 no . 6_545 C37 H9 3.3811 no . 7_556 C38 H3 3.2655 no . 6_545 C38 H9 3.3868 no . 7_556 C38 H59 3.5309 no . 5_455 C38 H69A 3.2664 no . 2_655 C39 H2 3.0704 no . 6_545 C39 H3 3.5765 no . 6_545 C39 H9 3.4996 no . 7_556 C39 H12 3.2788 no . 7_556 C39 H59 3.4607 no . 5_455 C40 H2 3.0138 no . 6_545 C40 H12 3.5975 no . 7_556 C40 H56 3.5395 no . 5_445 C40 H57 3.3075 no . 5_445 C41 H9 3.5193 no . 7_556 C41 H56 3.5985 no . 5_445 C41 H57 2.6327 no . 5_445 C42 H9 3.4075 no . 7_556 C42 H57 3.0907 no . 5_445 C43 H2 3.2280 no . 6_545 C43 H56 3.0028 no . 5_445 C44 H2 3.0972 no . 6_545 C44 H28 3.4693 no . 6_555 C44 H51 3.3862 no . 5_445 C44 H53 3.1463 no . 5_455 C44 H56 3.4763 no . 5_445 C45 H28 3.4850 no . 6_555 C45 H50 3.5524 no . 5_445 C45 H51 3.0585 no . 5_445 C45 H53 3.0053 no . 5_455 C46 H50 3.4210 no . 5_445 C46 H51 3.3465 no . 5_445 C47 H15 3.4582 no . 7_556 C47 H56 3.3206 no . 5_445 C48 H16 3.4634 no . 7_556 C48 H56 2.9046 no . 5_445 C49 H24 3.5711 no . 2_655 C50 H46 3.5392 no . 5_555 C51 H1 3.1911 no . 2_655 C52 H1 3.5132 no . 2_655 C52 H13 3.0970 no . 3_656 C53 H13 3.1983 no . 3_656 C53 H14 3.1832 no . 3_656 C53 H27 3.3093 no . 2_655 C53 H45 3.4034 no . 5_545 C54 H14 3.4571 no . 3_656 C54 H24 3.3334 no . 2_655 C54 H27 3.4737 no . 2_655 C55 H1 3.2137 no . 2_655 C55 H13 2.6832 no . 3_656 C56 H1 3.4419 no . 2_655 C56 H2 3.0906 no . 2_655 C56 H13 2.5820 no . 3_656 C57 H2 3.1353 no . 2_655 C57 H13 3.1447 no . 3_656 C57 H41 3.2832 no . 5_555 C58 H38 3.3982 no . 5_545 C58 H39 3.4133 no . 5_545 C59 H38 3.3149 no . 5_545 C59 H39 2.8174 no . 5_545 C60 H13 3.3251 no . 3_656 C60 H39 3.1179 no . 5_545 C60 H44 3.5328 no . 5_545 C61 H33 3.3388 no . 5_545 C61 H38 3.0621 no . 5_545 C62 H33 3.0802 no . 5_545 C62 H35 3.3549 no . 5_555 C62 H38 3.4146 no . 5_545 C62 H42 3.5335 no . 5_555 C63 H33 2.7880 no . 5_545 C63 H35 2.8878 no . 5_555 C63 H36 3.5667 no . 3_656 C63 H63 2.8202 no . 7_656 C64 H32 2.9667 no . 5_545 C64 H33 2.8016 no . 5_545 C64 H35 3.1607 no . 5_555 C64 H36 3.5972 no . 5_555 C64 H63 3.1940 no . 7_656 C64 H68A 3.3587 no . . C65 H32 3.3421 no . 5_545 C65 H33 3.0705 no . 5_545 C65 H68A 3.1938 no . . C66 H4 3.5063 no . 2_655 C66 H33 3.3002 no . 5_545 C66 H38 3.3429 no . 5_545 C67 H4 3.3239 no . 2_655 C67 H7 2.9654 no . 2_655 C67 H32 3.4541 no . 2_655 C67 H65 3.0475 no . . C67 H65 3.1947 no . 6_655 C67 H68B 3.2942 no . 6_645 C68 H36 3.3278 no . 5_555 C68 H65 3.4772 no . . C68 H66 3.5354 no . 6_655 C68 H67 3.5343 no . 6_655 C69 H3 3.1475 no . 5_545 C69 H4 3.4272 no . 5_545 H1 C28 3.5165 no . 1_565 H1 C51 3.1911 no . 2_655 H1 C52 3.5132 no . 2_655 H1 C55 3.2137 no . 2_655 H1 C56 3.4419 no . 2_655 H1 H28 2.8003 no . 1_565 H1 H29 3.1142 no . 1_565 H1 H51 2.5429 no . 2_655 H2 C39 3.0704 no . 6_555 H2 C40 3.0138 no . 6_555 H2 C43 3.2280 no . 6_555 H2 C44 3.0972 no . 6_555 H2 C56 3.0906 no . 2_655 H2 C57 3.1353 no . 2_655 H2 H28 3.5035 no . 1_565 H2 H29 3.1620 no . 1_565 H2 H39 3.2064 no . 6_555 H2 H44 2.7648 no . 6_555 H2 H51 3.4698 no . 2_655 H2 H56 3.1021 no . 2_655 H2 H57 3.1921 no . 2_655 H3 C37 3.3664 no . 6_555 H3 C38 3.2655 no . 6_555 H3 C39 3.5765 no . 6_555 H3 C69 3.1475 no . 5_455 H3 H38 3.5053 no . 6_555 H3 H69A 2.7792 no . 5_455 H3 H69B 2.6766 no . 5_455 H3 H69C 3.5955 no . 5_455 H4 O51 2.2283 no . 2_655 H4 C66 3.5063 no . 2_655 H4 C67 3.3239 no . 2_655 H4 C69 3.4272 no . 5_455 H4 H66 3.0369 no . 2_655 H4 H69B 2.5013 no . 5_455 H7 O2 3.2449 no . 1_565 H7 O3 3.1305 no . 1_565 H7 O51 2.4835 no . 2_655 H7 C67 2.9654 no . 2_655 H7 H67 2.6923 no . 2_655 H7 H68B 3.0181 no . 5_445 H9 O4 3.0778 no . . H9 O7 2.7133 no . . H9 C37 3.3811 no . 7_556 H9 C38 3.3868 no . 7_556 H9 C39 3.4996 no . 7_556 H9 C41 3.5193 no . 7_556 H9 C42 3.4075 no . 7_556 H9 H62 3.5187 no . 3_656 H12 Cl1 3.4985 no . . H12 O1 2.9638 no . . H12 O4 3.1809 no . . H12 O5 3.4656 no . . H12 O7 2.9061 no . . H12 C39 3.2788 no . 7_556 H12 C40 3.5975 no . 7_556 H12 H39 3.2135 no . 7_556 H12 H62 3.1281 no . 3_656 H13 C52 3.0970 no . 3_656 H13 C53 3.1983 no . 3_656 H13 C55 2.6832 no . 3_656 H13 C56 2.5820 no . 3_656 H13 C57 3.1447 no . 3_656 H13 C60 3.3251 no . 3_656 H13 H17 3.4434 no . 1_545 H13 H39 3.5080 no . 7_556 H13 H53 2.9961 no . 3_656 H13 H56 2.7550 no . 3_656 H13 H57 3.5820 no . 3_656 H14 Cl3a 3.5486 no . . H14 O21 3.2083 no . 3_656 H14 O22 2.4601 no . . H14 O23 3.3605 no . . H14 C53 3.1832 no . 3_656 H14 C54 3.4571 no . 3_656 H14 H17 3.2848 no . 1_545 H14 H18 3.5127 no . 1_545 H14 H53 3.0529 no . 3_656 H14 H54 3.5212 no . 3_656 H15 Cl3a 3.5015 no . . H15 Cl3b 3.0646 no . . H15 O21 3.2927 no . 3_656 H15 O22 3.3384 no . . H15 O23 2.5137 no . . H15 O24 3.0570 no . . H15 C47 3.4582 no . 7_556 H15 H18 3.3884 no . 1_545 H15 H47 3.5054 no . 7_556 H16 Cl1 3.1888 no . 1_565 H16 O1 2.6162 no . 1_565 H16 O2 2.8784 no . 1_565 H16 O5 3.2598 no . 1_565 H16 O6 2.5790 no . 1_565 H16 C48 3.4634 no . 7_556 H16 H29 3.4063 no . 1_565 H16 H47 3.3732 no . 7_556 H16 H48 2.6336 no . 7_556 H17 O1 3.1991 no . 1_565 H17 O5 3.5463 no . 1_565 H17 N3 3.5439 no . 1_565 H17 C12 3.4155 no . 1_565 H17 C13 3.0682 no . 1_565 H17 C14 2.9615 no . 1_565 H17 C15 3.1970 no . 1_565 H17 C29 3.5759 no . 1_565 H17 C30 3.3964 no . 1_565 H17 H13 3.4434 no . 1_565 H17 H14 3.2848 no . 1_565 H17 H30 3.5388 no . 1_565 H18 Cl3a 3.4003 no . 1_565 H18 Cl3b 3.3170 no . 3_666 H18 O21 2.8640 no . 1_565 H18 O22 2.8075 no . 1_565 H18 O23 2.5868 no . 1_565 H18 O24 3.4015 no . 3_666 H18 C15 3.5882 no . 1_565 H18 C26 3.5597 no . 1_565 H18 C27 3.5404 no . 1_565 H18 H14 3.5127 no . 1_565 H18 H15 3.3884 no . 1_565 H19 O11 2.6703 no . 2_665 H19 O13 3.2419 no . 2_665 H19 O14 2.7721 no . 2_665 H19 O21 3.4864 no . 1_565 H19 O31 3.3796 no . . H19 O31 3.4158 no . 3_666 H19 H46 3.3454 no . 5_555 H22 O11 2.9272 no . 2_665 H22 O13 3.3056 no . 2_665 H22 O14 2.6359 no . 2_665 H22 O31 3.1366 no . . H22 H46 3.1499 no . 5_555 H24 Cl2 3.5946 no . . H24 O11 3.4528 no . 2_655 H24 O12 2.5724 no . . H24 O12 2.4771 no . 2_655 H24 C49 3.5711 no . 2_655 H24 C54 3.3334 no . 2_655 H24 H24 3.3599 no . 2_655 H24 H54 3.3812 no . 2_655 H27 Cl2 3.1084 no . . H27 O11 3.3480 no . 2_655 H27 O12 2.5035 no . . H27 O12 2.8219 no . 2_655 H27 O13 2.6837 no . 2_655 H27 O14 3.1335 no . 2_655 H27 C53 3.3093 no . 2_655 H27 C54 3.4737 no . 2_655 H27 H45 3.2133 no . 6_545 H27 H53 3.0795 no . 2_655 H27 H54 3.3701 no . 2_655 H27 H60 3.5989 no . 2_655 H28 O13 2.8923 no . 2_655 H28 O14 3.5952 no . 2_655 H28 C1 3.3574 no . 1_545 H28 C19 3.5704 no . 1_545 H28 C20 3.5913 no . 1_545 H28 C44 3.4693 no . 6_545 H28 C45 3.4850 no . 6_545 H28 H1 2.8003 no . 1_545 H28 H2 3.5035 no . 1_545 H28 H44 2.9349 no . 6_545 H28 H45 2.9687 no . 6_545 H28 H51 3.3925 no . 2_645 H29 O5 3.3153 no . . H29 O6 3.0829 no . . H29 N1 3.5313 no . 1_545 H29 C1 2.9793 no . 1_545 H29 C2 3.0022 no . 1_545 H29 C3 3.5717 no . 1_545 H29 C16 3.4034 no . 1_545 H29 H1 3.1142 no . 1_545 H29 H2 3.1620 no . 1_545 H29 H16 3.4063 no . 1_545 H29 H60 3.5095 no . 2_655 H29 H69C 3.3872 no . 5_445 H30 O5 2.5231 no . . H30 O6 3.3986 no . . H30 O7 3.5294 no . . H30 H17 3.5388 no . 1_545 H30 H59 3.3895 no . 2_655 H30 H60 3.2871 no . 2_655 H30 H69C 3.1643 no . 5_445 H32 O2 3.5681 no . 1_565 H32 O3 2.9540 no . 1_565 H32 O51 3.4262 no . 2_655 H32 C64 2.9667 no . 5_455 H32 C65 3.3421 no . 5_455 H32 C67 3.4541 no . 2_655 H32 H42 3.0379 no . 7_556 H32 H64 2.6962 no . 5_455 H32 H65 3.3510 no . 5_455 H32 H67 3.0319 no . 2_655 H33 C61 3.3388 no . 5_455 H33 C62 3.0802 no . 5_455 H33 C63 2.7880 no . 5_455 H33 C64 2.8016 no . 5_455 H33 C65 3.0705 no . 5_455 H33 C66 3.3002 no . 5_455 H33 H63 3.1671 no . 5_455 H33 H64 3.2284 no . 5_455 H33 H65 3.5974 no . 5_455 H33 H67 3.4495 no . 2_655 H35 C62 3.3549 no . 5_445 H35 C63 2.8878 no . 5_445 H35 C64 3.1607 no . 5_445 H35 H63 3.0423 no . 3_656 H35 H63 2.9431 no . 5_445 H35 H64 3.3345 no . 5_445 H36 O4 2.8261 no . . H36 O7 3.0129 no . . H36 C63 3.5667 no . 3_656 H36 C64 3.5972 no . 5_445 H36 C68 3.3278 no . 5_445 H36 H62 3.5559 no . 3_656 H36 H63 2.9655 no . 3_656 H36 H64 3.1400 no . 5_445 H36 H68A 2.7403 no . 5_445 H36 H68C 3.1381 no . 5_445 H38 C58 3.3982 no . 5_455 H38 C59 3.3149 no . 5_455 H38 C61 3.0621 no . 5_455 H38 C62 3.4146 no . 5_455 H38 C66 3.3429 no . 5_455 H38 H3 3.5053 no . 6_545 H38 H59 2.9239 no . 5_455 H38 H69A 2.7031 no . 2_655 H39 C12 3.4424 no . 7_556 H39 C58 3.4133 no . 5_455 H39 C59 2.8174 no . 5_455 H39 C60 3.1179 no . 5_455 H39 H2 3.2064 no . 6_545 H39 H12 3.2135 no . 7_556 H39 H13 3.5080 no . 7_556 H39 H59 2.7800 no . 5_455 H39 H60 3.2348 no . 5_455 H41 Cl1 3.3623 no . 7_546 H41 O1 2.4559 no . 7_546 H41 O2 3.0766 no . 7_546 H41 C57 3.2832 no . 5_445 H41 H56 3.2715 no . 5_445 H41 H57 2.4364 no . 5_445 H42 O2 3.5681 no . 7_546 H42 O3 3.4584 no . 7_546 H42 C8 3.5623 no . 7_556 H42 C31 3.5243 no . 7_556 H42 C32 3.3000 no . 7_556 H42 C62 3.5335 no . 5_445 H42 H32 3.0379 no . 7_556 H42 H57 3.2018 no . 5_445 H42 H62 3.2523 no . 5_445 H44 C28 3.2271 no . 6_555 H44 C60 3.5328 no . 5_455 H44 H2 2.7648 no . 6_545 H44 H28 2.9349 no . 6_555 H44 H53 2.8677 no . 5_455 H44 H60 3.1439 no . 5_455 H45 Cl2 3.5372 no . 6_555 H45 O11 2.6313 no . 6_555 H45 O12 3.3359 no . 6_555 H45 O13 2.8432 no . 5_455 H45 C28 3.4779 no . 6_555 H45 C53 3.4034 no . 5_455 H45 H27 3.2133 no . 6_555 H45 H28 2.9687 no . 6_555 H45 H50 3.3208 no . 5_445 H45 H51 3.1836 no . 5_445 H45 H53 2.6169 no . 5_455 H45 H54 3.1921 no . 5_455 H46 O11 2.9037 no . 6_555 H46 O21 3.3548 no . 5_455 H46 O24 3.4906 no . 7_556 H46 O31 3.3559 no . 5_445 H46 O31 3.5437 no . 7_556 H46 C50 3.5392 no . 5_445 H46 H19 3.3454 no . 5_445 H46 H22 3.1499 no . 5_445 H46 H50 3.1070 no . 5_445 H47 O31 3.4137 no . 5_445 H47 N4 3.1770 no . 7_556 H47 C16 3.0363 no . 7_556 H47 C17 3.2130 no . 7_556 H47 C18 3.5333 no . 7_556 H47 C20 3.4818 no . 7_556 H47 H15 3.5054 no . 7_556 H47 H16 3.3732 no . 7_556 H48 O1 3.1196 no . 7_546 H48 N3 3.2690 no . 7_556 H48 N4 3.5016 no . 7_556 H48 C11 3.4806 no . 7_556 H48 C16 3.0136 no . 7_556 H48 H16 2.6336 no . 7_556 H48 H56 3.1295 no . 5_445 H50 Cl2 3.2530 no . 1_565 H50 O11 2.8136 no . 2_665 H50 O13 2.5180 no . 1_565 H50 O13 3.5157 no . 2_665 H50 O14 2.9227 no . 1_565 H50 O14 2.7078 no . 2_665 H50 C45 3.5524 no . 5_555 H50 C46 3.4210 no . 5_555 H50 H45 3.3208 no . 5_555 H50 H46 3.1070 no . 5_555 H51 O13 3.4651 no . 1_565 H51 C1 3.3550 no . 2_655 H51 C44 3.3862 no . 5_555 H51 C45 3.0585 no . 5_555 H51 C46 3.3465 no . 5_555 H51 H1 2.5429 no . 2_655 H51 H2 3.4698 no . 2_655 H51 H28 3.3925 no . 2_665 H51 H45 3.1836 no . 5_555 H53 C13 3.4581 no . 3_656 H53 C14 3.4833 no . 3_656 H53 C27 3.2419 no . 2_655 H53 C44 3.1463 no . 5_545 H53 C45 3.0053 no . 5_545 H53 H13 2.9961 no . 3_656 H53 H14 3.0529 no . 3_656 H53 H27 3.0795 no . 2_655 H53 H44 2.8677 no . 5_545 H53 H45 2.6169 no . 5_545 H54 O11 3.0610 no . 2_655 H54 O12 3.1198 no . . H54 O12 2.4946 no . 2_655 H54 O21 3.4778 no . . H54 H14 3.5212 no . 3_656 H54 H24 3.3812 no . 2_655 H54 H27 3.3701 no . 2_655 H54 H45 3.1921 no . 5_545 H56 C40 3.5395 no . 5_555 H56 C41 3.5985 no . 5_555 H56 C43 3.0028 no . 5_555 H56 C44 3.4763 no . 5_555 H56 C47 3.3206 no . 5_555 H56 C48 2.9046 no . 5_555 H56 H2 3.1021 no . 2_655 H56 H13 2.7550 no . 3_656 H56 H41 3.2715 no . 5_555 H56 H48 3.1295 no . 5_555 H57 O1 3.1526 no . 3_656 H57 C2 3.4952 no . 2_655 H57 C40 3.3075 no . 5_555 H57 C41 2.6327 no . 5_555 H57 C42 3.0907 no . 5_555 H57 H2 3.1921 no . 2_655 H57 H13 3.5820 no . 3_656 H57 H41 2.4364 no . 5_555 H57 H42 3.2018 no . 5_555 H59 C30 3.5153 no . 2_655 H59 C38 3.5309 no . 5_545 H59 C39 3.4607 no . 5_545 H59 H30 3.3895 no . 2_655 H59 H38 2.9239 no . 5_545 H59 H39 2.7800 no . 5_545 H59 H69A 3.0673 no . 6_645 H59 H69C 3.5294 no . 6_645 H60 N6 2.7731 no . 2_655 H60 C26 2.8902 no . 2_655 H60 C27 3.0171 no . 2_655 H60 C28 3.0611 no . 2_655 H60 C29 2.9487 no . 2_655 H60 C30 2.7909 no . 2_655 H60 H27 3.5989 no . 2_655 H60 H29 3.5095 no . 2_655 H60 H30 3.2871 no . 2_655 H60 H39 3.2348 no . 5_545 H60 H44 3.1439 no . 5_545 H62 Cl1 3.5421 no . 3_656 H62 O1 3.2733 no . 3_656 H62 O4 2.6001 no . 3_656 H62 O7 3.4070 no . 3_656 H62 H9 3.5187 no . 3_656 H62 H12 3.1281 no . 3_656 H62 H36 3.5559 no . 3_656 H62 H42 3.2523 no . 5_555 H63 O4 3.3841 no . 3_656 H63 C35 3.5749 no . 3_656 H63 C36 3.5458 no . 3_656 H63 C63 2.8202 no . 7_656 H63 C64 3.1940 no . 7_656 H63 H33 3.1671 no . 5_545 H63 H35 3.0423 no . 3_656 H63 H35 2.9431 no . 5_555 H63 H36 2.9655 no . 3_656 H63 H63 2.0756 no . 7_656 H63 H64 2.8192 no . 7_656 H64 O3 2.8711 no . 5_555 H64 O4 2.9099 no . 5_555 H64 C32 3.4604 no . 5_545 H64 H32 2.6962 no . 5_545 H64 H33 3.2284 no . 5_545 H64 H35 3.3345 no . 5_555 H64 H36 3.1400 no . 5_555 H64 H63 2.8192 no . 7_656 H64 H68A 3.1391 no . . H65 O51 3.3566 no . . H65 O51 2.8494 no . 6_645 H65 N11 3.1501 no . . H65 N11 3.5484 no . 6_645 H65 C67 3.0475 no . . H65 C67 3.1947 no . 6_645 H65 C68 3.4772 no . . H65 H32 3.3510 no . 5_545 H65 H33 3.5974 no . 5_545 H65 H67 3.2827 no . . H65 H68A 2.8862 no . . H65 H68B 3.0037 no . 6_645 H65 H69B 3.4074 no . . H66 N11 3.4743 no . 6_645 H66 C4 3.1433 no . 2_655 H66 C5 3.5790 no . 2_655 H66 C68 3.5354 no . 6_645 H66 H4 3.0369 no . 2_655 H66 H68B 2.9656 no . 6_645 H66 H69A 3.3696 no . 6_645 H67 C7 3.4521 no . 2_655 H67 C31 3.2583 no . 2_655 H67 C32 2.8814 no . 2_655 H67 C33 3.1454 no . 2_655 H67 C68 3.5343 no . 6_645 H67 H7 2.6923 no . 2_655 H67 H32 3.0319 no . 2_655 H67 H33 3.4495 no . 2_655 H67 H65 3.2827 no . . H67 H68A 3.5543 no . 6_645 H67 H68B 2.6910 no . 6_645 H68A O7 3.5085 no . 5_555 H68A C31 3.3949 no . 5_555 H68A C35 3.4501 no . 5_555 H68A C36 2.9071 no . 5_555 H68A C64 3.3587 no . . H68A C65 3.1938 no . . H68A H36 2.7403 no . 5_555 H68A H64 3.1391 no . . H68A H65 2.8862 no . . H68A H67 3.5543 no . 6_655 H68B C7 3.1697 no . 5_555 H68B C8 3.3720 no . 5_555 H68B C31 3.4267 no . 5_555 H68B C36 3.5739 no . 5_555 H68B C67 3.2942 no . 6_655 H68B H7 3.0181 no . 5_555 H68B H65 3.0037 no . 6_655 H68B H66 2.9656 no . 6_655 H68B H67 2.6910 no . 6_655 H68C Cl1 3.5322 no . 5_555 H68C O3 3.5992 no . 5_555 H68C O4 3.2525 no . 5_555 H68C O5 2.9076 no . 5_555 H68C O7 2.6418 no . 5_555 H68C C7 3.3422 no . 5_555 H68C C8 3.1827 no . 5_555 H68C C9 3.4679 no . 5_555 H68C C31 3.5652 no . 5_555 H68C C36 3.4800 no . 5_555 H68C H36 3.1381 no . 5_555 H69A C3 3.2443 no . 5_545 H69A C38 3.2664 no . 2_655 H69A H3 2.7792 no . 5_545 H69A H38 2.7031 no . 2_655 H69A H59 3.0673 no . 6_655 H69A H66 3.3696 no . 6_655 H69B O3 3.3236 no . 5_555 H69B O6 3.2815 no . 5_555 H69B O51 2.9639 no . 6_645 H69B C3 2.9010 no . 5_545 H69B C4 2.8107 no . 5_545 H69B H3 2.6766 no . 5_545 H69B H4 2.5013 no . 5_545 H69B H65 3.4074 no . . H69C Cl1 3.3797 no . 5_555 H69C O2 3.5840 no . 5_555 H69C O3 3.2574 no . 5_555 H69C O5 2.6212 no . 5_555 H69C O6 2.7756 no . 5_555 H69C O7 3.1697 no . 5_555 H69C H3 3.5955 no . 5_545 H69C H29 3.3872 no . 5_555 H69C H30 3.1643 no . 5_555 H69C H59 3.5294 no . 6_655 data_120218hymkbtCu-100K _database_code_depnum_ccdc_archive 'CCDC 885449' #TrackingRef '11710_web_deposit_cif_file_1_YoungHoonLee_1338991976.[Cu(tptpy)2](ClO4)2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C66 H46 Cl2 Cu N6 O8' _chemical_formula_moiety 'C66 H46 Cl2 Cu N6 O8' _chemical_formula_weight 1185.58 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 21.9482(6) _cell_length_b 11.5584(3) _cell_length_c 22.0597(7) _cell_angle_alpha 90.0000 _cell_angle_beta 102.3470(10) _cell_angle_gamma 90.0000 _cell_volume 5466.8(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 40778 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.55 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2444.00 _exptl_absorpt_coefficient_mu 0.563 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.462 _exptl_absorpt_correction_T_max 0.798 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 52786 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 12515 _reflns_number_gt 10965 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.1173 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 12515 _refine_ls_number_parameters 767 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^+5.5035P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.850 _refine_diff_density_min -0.640 _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 Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 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 Cu1 Cu 0.745633(11) 1.01882(2) 0.741662(11) 0.01893(7) Uani 1.0 4 d . . . Cl1 Cl 1.09905(2) 0.86264(5) 0.87475(2) 0.02902(12) Uani 1.0 4 d . . . Cl2 Cl 0.47278(2) 1.07951(6) 0.65469(3) 0.03651(14) Uani 1.0 4 d . . . O1 O 1.06980(8) 0.95174(16) 0.83192(8) 0.0379(4) Uani 1.0 4 d . . . O2 O 1.06445(9) 0.8524(2) 0.92278(9) 0.0501(5) Uani 1.0 4 d . . . O3 O 1.09924(10) 0.75640(18) 0.84174(11) 0.0564(6) Uani 1.0 4 d . . . O4 O 1.16207(7) 0.89687(16) 0.90130(8) 0.0387(4) Uani 1.0 4 d . . . O5 O 0.43740(11) 1.0985(3) 0.59297(10) 0.0648(7) Uani 1.0 4 d . . . O6 O 0.52631(10) 1.0110(3) 0.65652(16) 0.0805(9) Uani 1.0 4 d . . . O7 O 0.43335(10) 1.02318(19) 0.68924(11) 0.0553(6) Uani 1.0 4 d . . . O8 O 0.49049(9) 1.19223(18) 0.68096(9) 0.0479(5) Uani 1.0 4 d . . . O9 O 0.88087(14) 0.6420(4) 0.72702(13) 0.1183(16) Uani 1.0 4 d . . . N1 N 0.81276(8) 1.03861(14) 0.82581(8) 0.0201(4) Uani 1.0 4 d . . . N2 N 0.82302(8) 0.99412(14) 0.71336(7) 0.0186(3) Uani 1.0 4 d . . . N3 N 0.71086(8) 0.98520(14) 0.64717(8) 0.0218(4) Uani 1.0 4 d . . . N4 N 0.72349(7) 1.20622(14) 0.72603(7) 0.0198(4) Uani 1.0 4 d . . . N5 N 0.66761(7) 1.03801(14) 0.77439(7) 0.0187(3) Uani 1.0 4 d . . . N6 N 0.72779(8) 0.84057(15) 0.77477(8) 0.0224(4) Uani 1.0 4 d . . . C1 C 0.80264(9) 1.05850(17) 0.88265(9) 0.0223(4) Uani 1.0 4 d . . . C2 C 0.84985(10) 1.05789(18) 0.93556(9) 0.0240(4) Uani 1.0 4 d . . . C3 C 0.91012(10) 1.03609(18) 0.92912(10) 0.0255(5) Uani 1.0 4 d . . . C4 C 0.92153(9) 1.01476(18) 0.87033(9) 0.0233(4) Uani 1.0 4 d . . . C5 C 0.87174(9) 1.01669(16) 0.81953(9) 0.0194(4) Uani 1.0 4 d . . . C6 C 0.87774(9) 0.99354(16) 0.75475(9) 0.0196(4) Uani 1.0 4 d . . . C7 C 0.93314(9) 0.97067(17) 0.73636(9) 0.0214(4) Uani 1.0 4 d . . . C8 C 0.93169(9) 0.94882(17) 0.67364(9) 0.0212(4) Uani 1.0 4 d . . . C9 C 0.87425(9) 0.94970(17) 0.63150(9) 0.0215(4) Uani 1.0 4 d . . . C10 C 0.82017(9) 0.97187(16) 0.65279(9) 0.0190(4) Uani 1.0 4 d . . . C11 C 0.75573(9) 0.96740(16) 0.61458(9) 0.0199(4) Uani 1.0 4 d . . . C12 C 0.74148(10) 0.94367(17) 0.55166(9) 0.0228(4) Uani 1.0 4 d . . . C13 C 0.67929(10) 0.93508(18) 0.52126(10) 0.0270(5) Uani 1.0 4 d . . . C14 C 0.63337(10) 0.95285(19) 0.55450(11) 0.0287(5) Uani 1.0 4 d . . . C15 C 0.65102(10) 0.97848(18) 0.61736(11) 0.0265(5) Uani 1.0 4 d . . . C16 C 0.99005(9) 0.92466(17) 0.65213(9) 0.0214(4) Uani 1.0 4 d . . . C17 C 1.03749(9) 0.85647(18) 0.68728(9) 0.0231(4) Uani 1.0 4 d . . . C18 C 1.09177(9) 0.83541(18) 0.66635(9) 0.0231(4) Uani 1.0 4 d . . . C19 C 1.10058(9) 0.88225(17) 0.61015(9) 0.0207(4) Uani 1.0 4 d . . . C20 C 1.05322(9) 0.95148(18) 0.57593(9) 0.0230(4) Uani 1.0 4 d . . . C21 C 0.99881(10) 0.97248(18) 0.59644(9) 0.0237(4) Uani 1.0 4 d . . . C22 C 1.15861(9) 0.85921(16) 0.58777(9) 0.0205(4) Uani 1.0 4 d . . . C23 C 1.21677(9) 0.85358(17) 0.62858(9) 0.0214(4) Uani 1.0 4 d . . . C24 C 1.27069(9) 0.83107(17) 0.60709(9) 0.0221(4) Uani 1.0 4 d . . . C25 C 1.26891(9) 0.81227(17) 0.54416(9) 0.0212(4) Uani 1.0 4 d . . . C26 C 1.21051(10) 0.81726(17) 0.50341(9) 0.0229(4) Uani 1.0 4 d . . . C27 C 1.15664(9) 0.84076(17) 0.52444(9) 0.0226(4) Uani 1.0 4 d . . . C28 C 1.32743(10) 0.79140(18) 0.52151(9) 0.0233(4) Uani 1.0 4 d . . . C29 C 1.38522(10) 0.82930(19) 0.55569(10) 0.0270(5) Uani 1.0 4 d . . . C30 C 1.43925(10) 0.8165(2) 0.53290(11) 0.0321(5) Uani 1.0 4 d . . . C31 C 1.43661(11) 0.7685(3) 0.47525(11) 0.0346(5) Uani 1.0 4 d . . . C32 C 1.37981(12) 0.7296(3) 0.44090(11) 0.0360(6) Uani 1.0 4 d . . . C33 C 1.32574(11) 0.7389(2) 0.46386(10) 0.0295(5) Uani 1.0 4 d . . . C34 C 0.75366(9) 1.28587(18) 0.69933(9) 0.0230(4) Uani 1.0 4 d . . . C35 C 0.73317(10) 1.39888(18) 0.68960(10) 0.0259(5) Uani 1.0 4 d . . . C36 C 0.67831(10) 1.43023(18) 0.70740(10) 0.0259(5) Uani 1.0 4 d . . . C37 C 0.64591(9) 1.34801(17) 0.73387(9) 0.0225(4) Uani 1.0 4 d . . . C38 C 0.67022(9) 1.23666(17) 0.74292(8) 0.0187(4) Uani 1.0 4 d . . . C39 C 0.64043(9) 1.14292(16) 0.77272(9) 0.0189(4) Uani 1.0 4 d . . . C40 C 0.58891(9) 1.16159(17) 0.79862(9) 0.0203(4) Uani 1.0 4 d . . . C41 C 0.56241(9) 1.06915(17) 0.82508(9) 0.0209(4) Uani 1.0 4 d . . . C42 C 0.59048(9) 0.96043(17) 0.82529(9) 0.0218(4) Uani 1.0 4 d . . . C43 C 0.64350(9) 0.94802(17) 0.80060(9) 0.0200(4) Uani 1.0 4 d . . . C44 C 0.67869(9) 0.83747(17) 0.80230(9) 0.0208(4) Uani 1.0 4 d . . . C45 C 0.66357(10) 0.73793(18) 0.83126(11) 0.0282(5) Uani 1.0 4 d . . . C46 C 0.70069(11) 0.64006(19) 0.83228(12) 0.0322(5) Uani 1.0 4 d . . . C47 C 0.75161(10) 0.64420(18) 0.80463(11) 0.0286(5) Uani 1.0 4 d . . . C48 C 0.76336(9) 0.74605(19) 0.77629(10) 0.0252(4) Uani 1.0 4 d . . . C49 C 0.50684(9) 1.08818(17) 0.85190(9) 0.0211(4) Uani 1.0 4 d . . . C50 C 0.49588(9) 1.01988(18) 0.90082(10) 0.0239(4) Uani 1.0 4 d . . . C51 C 0.44407(9) 1.03897(18) 0.92625(9) 0.0236(4) Uani 1.0 4 d . . . C52 C 0.40062(9) 1.12514(17) 0.90263(9) 0.0211(4) Uani 1.0 4 d . . . C53 C 0.41207(9) 1.19369(17) 0.85383(9) 0.0230(4) Uani 1.0 4 d . . . C54 C 0.46418(9) 1.17607(17) 0.82893(9) 0.0230(4) Uani 1.0 4 d . . . C55 C 0.34190(9) 1.13837(17) 0.92529(9) 0.0212(4) Uani 1.0 4 d . . . C56 C 0.33853(10) 1.1186(2) 0.98693(10) 0.0276(5) Uani 1.0 4 d . . . C57 C 0.28294(10) 1.1324(2) 1.00650(10) 0.0272(5) Uani 1.0 4 d . . . C58 C 0.22815(9) 1.16556(17) 0.96511(10) 0.0221(4) Uani 1.0 4 d . . . C59 C 0.23101(9) 1.18104(17) 0.90285(9) 0.0220(4) Uani 1.0 4 d . . . C60 C 0.28676(9) 1.16879(17) 0.88377(9) 0.0217(4) Uani 1.0 4 d . . . C61 C 0.16956(9) 1.19114(17) 0.98623(10) 0.0238(4) Uani 1.0 4 d . . . C62 C 0.17196(10) 1.2389(2) 1.04492(11) 0.0297(5) Uani 1.0 4 d . . . C63 C 0.11747(11) 1.2674(2) 1.06421(12) 0.0354(6) Uani 1.0 4 d . . . C64 C 0.05984(11) 1.2496(2) 1.02515(12) 0.0344(5) Uani 1.0 4 d . . . C65 C 0.05693(10) 1.2037(2) 0.96653(12) 0.0319(5) Uani 1.0 4 d . . . C66 C 0.11092(10) 1.17402(19) 0.94719(11) 0.0277(5) Uani 1.0 4 d . . . C67 C 0.92812(14) 0.6679(3) 0.77437(17) 0.0539(8) Uani 1.0 4 d . . . H1 H 0.7612 1.0737 0.8869 0.0268 Uiso 1.0 4 calc R . . H2 H 0.8411 1.0721 0.9752 0.0287 Uiso 1.0 4 calc R . . H3 H 0.9435 1.0357 0.9645 0.0305 Uiso 1.0 4 calc R . . H4 H 0.9626 0.9992 0.8651 0.0280 Uiso 1.0 4 calc R . . H5 H 0.8940 0.5818 0.7092 0.1774 Uiso 1.0 4 d . . . H7 H 0.9716 0.9698 0.7660 0.0256 Uiso 1.0 4 calc R . . H9 H 0.8722 0.9353 0.5887 0.0258 Uiso 1.0 4 calc R . . H12 H 0.7738 0.9334 0.5295 0.0273 Uiso 1.0 4 calc R . . H13 H 0.6685 0.9173 0.4783 0.0323 Uiso 1.0 4 calc R . . H14 H 0.5905 0.9476 0.5347 0.0344 Uiso 1.0 4 calc R . . H15 H 0.6194 0.9917 0.6401 0.0318 Uiso 1.0 4 calc R . . H17 H 1.0325 0.8245 0.7256 0.0278 Uiso 1.0 4 calc R . . H18 H 1.1235 0.7885 0.6905 0.0277 Uiso 1.0 4 calc R . . H20 H 1.0584 0.9847 0.5380 0.0276 Uiso 1.0 4 calc R . . H21 H 0.9672 1.0197 0.5725 0.0284 Uiso 1.0 4 calc R . . H23 H 1.2195 0.8653 0.6717 0.0257 Uiso 1.0 4 calc R . . H24 H 1.3096 0.8284 0.6359 0.0265 Uiso 1.0 4 calc R . . H26 H 1.2078 0.8042 0.4604 0.0275 Uiso 1.0 4 calc R . . H27 H 1.1178 0.8445 0.4956 0.0272 Uiso 1.0 4 calc R . . H29 H 1.3876 0.8643 0.5951 0.0324 Uiso 1.0 4 calc R . . H30 H 1.4782 0.8409 0.5573 0.0385 Uiso 1.0 4 calc R . . H31 H 1.4733 0.7622 0.4591 0.0415 Uiso 1.0 4 calc R . . H32 H 1.3779 0.6961 0.4012 0.0432 Uiso 1.0 4 calc R . . H33 H 1.2875 0.7097 0.4404 0.0354 Uiso 1.0 4 calc R . . H34 H 0.7907 1.2637 0.6866 0.0276 Uiso 1.0 4 calc R . . H35 H 0.7560 1.4537 0.6712 0.0310 Uiso 1.0 4 calc R . . H36 H 0.6632 1.5073 0.7015 0.0311 Uiso 1.0 4 calc R . . H37 H 0.6079 1.3674 0.7456 0.0270 Uiso 1.0 4 calc R . . H40 H 0.5716 1.2370 0.7984 0.0244 Uiso 1.0 4 calc R . . H42 H 0.5735 0.8954 0.8422 0.0261 Uiso 1.0 4 calc R . . H45 H 0.6285 0.7368 0.8500 0.0339 Uiso 1.0 4 calc R . . H46 H 0.6912 0.5711 0.8518 0.0386 Uiso 1.0 4 calc R . . H47 H 0.7778 0.5787 0.8051 0.0344 Uiso 1.0 4 calc R . . H48 H 0.7982 0.7491 0.7571 0.0303 Uiso 1.0 4 calc R . . H50 H 0.5242 0.9597 0.9168 0.0287 Uiso 1.0 4 calc R . . H51 H 0.4380 0.9929 0.9602 0.0283 Uiso 1.0 4 calc R . . H53 H 0.3835 1.2534 0.8375 0.0276 Uiso 1.0 4 calc R . . H54 H 0.4710 1.2240 0.7960 0.0276 Uiso 1.0 4 calc R . . H56 H 0.3749 1.0953 1.0160 0.0331 Uiso 1.0 4 calc R . . H57 H 0.2821 1.1192 1.0488 0.0326 Uiso 1.0 4 calc R . . H59 H 0.1942 1.2002 0.8733 0.0264 Uiso 1.0 4 calc R . . H60 H 0.2876 1.1814 0.8414 0.0260 Uiso 1.0 4 calc R . . H62 H 0.2112 1.2520 1.0720 0.0357 Uiso 1.0 4 calc R . . H63 H 0.1198 1.2993 1.1043 0.0424 Uiso 1.0 4 calc R . . H64 H 0.0227 1.2687 1.0384 0.0413 Uiso 1.0 4 calc R . . H65 H 0.0175 1.1924 0.9394 0.0383 Uiso 1.0 4 calc R . . H66 H 0.1082 1.1418 0.9071 0.0333 Uiso 1.0 4 calc R . . H67A H 0.9216 0.7451 0.7902 0.0647 Uiso 1.0 4 calc R . . H67B H 0.9674 0.6668 0.7600 0.0647 Uiso 1.0 4 calc R . . H67C H 0.9300 0.6108 0.8075 0.0647 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.01891(13) 0.02041(13) 0.01777(12) 0.00039(8) 0.00456(9) -0.00044(8) Cl1 0.0221(3) 0.0388(3) 0.0264(3) 0.00338(19) 0.00572(19) 0.0040(2) Cl2 0.0213(3) 0.0552(4) 0.0325(3) -0.0022(3) 0.0046(2) -0.0063(3) O1 0.0322(9) 0.0505(11) 0.0280(9) 0.0055(8) -0.0002(7) 0.0078(8) O2 0.0354(10) 0.0797(15) 0.0392(11) 0.0012(10) 0.0171(8) 0.0153(10) O3 0.0482(12) 0.0447(12) 0.0754(16) -0.0026(9) 0.0112(11) -0.0117(11) O4 0.0222(8) 0.0521(11) 0.0401(10) 0.0036(7) 0.0029(7) 0.0063(8) O5 0.0681(15) 0.0831(17) 0.0358(11) -0.0166(13) -0.0055(10) -0.0078(11) O6 0.0321(12) 0.0809(18) 0.134(3) 0.0112(11) 0.0296(14) -0.0237(17) O7 0.0480(12) 0.0538(13) 0.0722(15) 0.0024(10) 0.0308(11) 0.0071(11) O8 0.0396(11) 0.0541(12) 0.0457(11) -0.0054(9) -0.0002(9) -0.0044(9) O9 0.080(2) 0.191(4) 0.0677(18) 0.088(3) -0.0204(15) -0.061(2) N1 0.0195(8) 0.0205(8) 0.0200(8) 0.0011(6) 0.0040(7) 0.0010(6) N2 0.0191(8) 0.0193(8) 0.0175(8) -0.0008(6) 0.0045(6) 0.0007(6) N3 0.0211(9) 0.0211(8) 0.0241(9) 0.0006(6) 0.0065(7) 0.0005(7) N4 0.0190(8) 0.0231(8) 0.0174(8) 0.0016(6) 0.0045(6) 0.0004(6) N5 0.0170(8) 0.0214(8) 0.0175(8) -0.0008(6) 0.0030(6) 0.0004(6) N6 0.0195(8) 0.0273(9) 0.0205(8) 0.0002(7) 0.0043(7) -0.0024(7) C1 0.0226(10) 0.0212(10) 0.0253(10) 0.0024(8) 0.0095(8) 0.0012(8) C2 0.0315(11) 0.0229(10) 0.0188(10) -0.0003(8) 0.0085(8) 0.0002(8) C3 0.0278(11) 0.0272(11) 0.0195(10) -0.0021(8) 0.0009(8) 0.0013(8) C4 0.0192(10) 0.0281(11) 0.0224(10) 0.0001(8) 0.0037(8) 0.0017(8) C5 0.0204(10) 0.0187(9) 0.0192(9) -0.0004(7) 0.0046(8) 0.0006(7) C6 0.0203(10) 0.0200(9) 0.0181(9) -0.0005(7) 0.0034(8) 0.0013(7) C7 0.0192(10) 0.0251(10) 0.0192(9) -0.0006(8) 0.0028(8) 0.0004(8) C8 0.0207(10) 0.0215(10) 0.0223(10) 0.0003(7) 0.0063(8) 0.0018(8) C9 0.0232(10) 0.0235(10) 0.0183(9) -0.0007(8) 0.0056(8) -0.0009(8) C10 0.0209(10) 0.0181(9) 0.0182(9) -0.0000(7) 0.0046(8) 0.0008(7) C11 0.0202(10) 0.0173(9) 0.0220(10) 0.0003(7) 0.0045(8) 0.0013(7) C12 0.0237(10) 0.0225(10) 0.0218(10) 0.0000(8) 0.0042(8) 0.0006(8) C13 0.0290(11) 0.0255(11) 0.0235(10) -0.0023(8) -0.0007(9) 0.0016(8) C14 0.0203(10) 0.0280(11) 0.0344(12) -0.0020(8) -0.0016(9) 0.0056(9) C15 0.0206(10) 0.0259(11) 0.0337(12) 0.0010(8) 0.0073(9) 0.0036(9) C16 0.0197(10) 0.0256(10) 0.0196(9) -0.0002(8) 0.0055(8) -0.0013(8) C17 0.0244(10) 0.0267(10) 0.0196(10) 0.0006(8) 0.0075(8) 0.0032(8) C18 0.0230(10) 0.0248(10) 0.0218(10) 0.0022(8) 0.0054(8) 0.0026(8) C19 0.0213(10) 0.0222(10) 0.0190(9) -0.0016(7) 0.0053(8) -0.0026(7) C20 0.0236(10) 0.0281(10) 0.0184(9) 0.0002(8) 0.0066(8) 0.0021(8) C21 0.0225(10) 0.0285(11) 0.0198(10) 0.0022(8) 0.0039(8) 0.0017(8) C22 0.0222(10) 0.0194(9) 0.0211(10) -0.0008(7) 0.0071(8) -0.0000(7) C23 0.0251(10) 0.0233(10) 0.0161(9) 0.0005(8) 0.0049(8) -0.0005(7) C24 0.0216(10) 0.0246(10) 0.0193(10) 0.0012(8) 0.0027(8) 0.0009(8) C25 0.0231(10) 0.0199(9) 0.0212(10) -0.0004(7) 0.0066(8) 0.0001(7) C26 0.0256(10) 0.0255(10) 0.0181(9) -0.0011(8) 0.0056(8) -0.0015(8) C27 0.0217(10) 0.0260(10) 0.0197(10) -0.0023(8) 0.0031(8) -0.0009(8) C28 0.0253(10) 0.0243(10) 0.0216(10) 0.0038(8) 0.0074(8) 0.0023(8) C29 0.0254(11) 0.0329(12) 0.0229(10) 0.0032(9) 0.0057(8) 0.0034(9) C30 0.0232(11) 0.0394(13) 0.0336(12) 0.0044(9) 0.0060(9) 0.0065(10) C31 0.0285(12) 0.0424(14) 0.0366(13) 0.0107(10) 0.0152(10) 0.0045(10) C32 0.0374(13) 0.0437(14) 0.0298(12) 0.0090(11) 0.0136(10) -0.0051(10) C33 0.0295(11) 0.0330(12) 0.0266(11) 0.0025(9) 0.0075(9) -0.0038(9) C34 0.0207(10) 0.0293(11) 0.0197(10) -0.0005(8) 0.0059(8) 0.0004(8) C35 0.0283(11) 0.0276(11) 0.0222(10) -0.0041(8) 0.0064(8) 0.0043(8) C36 0.0319(11) 0.0216(10) 0.0234(10) 0.0028(8) 0.0040(9) 0.0032(8) C37 0.0222(10) 0.0249(10) 0.0205(10) 0.0035(8) 0.0044(8) 0.0010(8) C38 0.0190(9) 0.0224(10) 0.0141(9) 0.0007(7) 0.0020(7) -0.0009(7) C39 0.0189(9) 0.0216(9) 0.0154(9) 0.0003(7) 0.0019(7) -0.0002(7) C40 0.0182(9) 0.0226(10) 0.0198(9) 0.0022(7) 0.0033(7) -0.0006(7) C41 0.0176(9) 0.0250(10) 0.0201(9) 0.0001(7) 0.0040(8) -0.0000(8) C42 0.0192(10) 0.0232(10) 0.0231(10) -0.0008(7) 0.0049(8) 0.0020(8) C43 0.0183(9) 0.0210(9) 0.0199(9) -0.0011(7) 0.0022(7) 0.0002(7) C44 0.0188(9) 0.0228(10) 0.0203(9) -0.0007(7) 0.0028(8) -0.0021(8) C45 0.0243(11) 0.0247(11) 0.0376(12) -0.0009(8) 0.0109(9) 0.0019(9) C46 0.0314(12) 0.0220(11) 0.0433(14) 0.0007(9) 0.0083(10) 0.0024(9) C47 0.0272(11) 0.0236(11) 0.0331(12) 0.0053(8) 0.0019(9) -0.0048(9) C48 0.0204(10) 0.0296(11) 0.0254(10) 0.0018(8) 0.0043(8) -0.0058(8) C49 0.0179(9) 0.0242(10) 0.0215(10) -0.0003(7) 0.0046(8) -0.0014(8) C50 0.0201(10) 0.0276(11) 0.0240(10) 0.0035(8) 0.0048(8) 0.0036(8) C51 0.0212(10) 0.0290(11) 0.0212(10) 0.0015(8) 0.0057(8) 0.0031(8) C52 0.0183(9) 0.0250(10) 0.0200(9) -0.0009(7) 0.0044(8) -0.0030(8) C53 0.0214(10) 0.0232(10) 0.0250(10) 0.0035(8) 0.0061(8) 0.0012(8) C54 0.0235(10) 0.0231(10) 0.0236(10) 0.0005(8) 0.0078(8) 0.0020(8) C55 0.0198(10) 0.0219(10) 0.0225(10) 0.0004(7) 0.0058(8) -0.0015(8) C56 0.0210(10) 0.0386(12) 0.0228(10) 0.0049(9) 0.0041(8) 0.0025(9) C57 0.0240(11) 0.0369(12) 0.0221(10) 0.0024(9) 0.0081(8) 0.0029(9) C58 0.0207(10) 0.0210(10) 0.0256(10) -0.0005(7) 0.0075(8) -0.0005(8) C59 0.0195(10) 0.0206(10) 0.0251(10) 0.0008(7) 0.0029(8) -0.0008(8) C60 0.0236(10) 0.0221(10) 0.0198(10) 0.0009(8) 0.0055(8) -0.0015(8) C61 0.0205(10) 0.0231(10) 0.0294(11) 0.0005(8) 0.0086(8) 0.0024(8) C62 0.0255(11) 0.0332(12) 0.0319(12) 0.0003(9) 0.0090(9) -0.0029(9) C63 0.0345(13) 0.0374(13) 0.0386(13) 0.0037(10) 0.0176(11) -0.0034(10) C64 0.0261(11) 0.0316(12) 0.0498(15) 0.0053(9) 0.0179(11) 0.0044(10) C65 0.0209(10) 0.0298(12) 0.0457(14) -0.0001(8) 0.0084(10) 0.0064(10) C66 0.0244(11) 0.0258(11) 0.0337(12) -0.0017(8) 0.0078(9) 0.0026(9) C67 0.0456(17) 0.0379(15) 0.079(3) 0.0099(12) 0.0163(16) 0.0106(15) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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 Cu1 N1 2.1211(16) yes . . Cu1 N2 1.9519(19) yes . . Cu1 N3 2.0972(17) yes . . Cu1 N4 2.2305(17) yes . . Cu1 N5 2.0079(17) yes . . Cu1 N6 2.2481(18) yes . . Cl1 O1 1.4512(18) yes . . Cl1 O2 1.434(3) yes . . Cl1 O3 1.428(3) yes . . Cl1 O4 1.4375(16) yes . . Cl2 O5 1.433(3) yes . . Cl2 O6 1.410(3) yes . . Cl2 O7 1.427(3) yes . . Cl2 O8 1.445(3) yes . . O9 C67 1.339(4) yes . . N1 C1 1.339(3) yes . . N1 C5 1.355(3) yes . . N2 C6 1.344(3) yes . . N2 C10 1.349(3) yes . . N3 C11 1.353(3) yes . . N3 C15 1.339(3) yes . . N4 C34 1.342(3) yes . . N4 C38 1.348(3) yes . . N5 C39 1.348(3) yes . . N5 C43 1.352(3) yes . . N6 C44 1.346(3) yes . . N6 C48 1.339(3) yes . . C1 C2 1.385(3) yes . . C2 C3 1.383(4) yes . . C3 C4 1.394(4) yes . . C4 C5 1.388(3) yes . . C5 C6 1.487(3) yes . . C6 C7 1.387(3) yes . . C7 C8 1.400(3) yes . . C8 C9 1.397(3) yes . . C8 C16 1.485(3) yes . . C9 C10 1.391(3) yes . . C10 C11 1.484(3) yes . . C11 C12 1.383(3) yes . . C12 C13 1.390(3) yes . . C13 C14 1.383(4) yes . . C14 C15 1.390(4) yes . . C16 C17 1.400(3) yes . . C16 C21 1.397(3) yes . . C17 C18 1.388(3) yes . . C18 C19 1.404(3) yes . . C19 C20 1.398(3) yes . . C19 C22 1.485(3) yes . . C20 C21 1.386(4) yes . . C22 C23 1.397(3) yes . . C22 C27 1.405(3) yes . . C23 C24 1.390(3) yes . . C24 C25 1.397(3) yes . . C25 C26 1.401(3) yes . . C25 C28 1.494(4) yes . . C26 C27 1.386(4) yes . . C28 C29 1.400(3) yes . . C28 C33 1.402(3) yes . . C29 C30 1.391(4) yes . . C30 C31 1.377(4) yes . . C31 C32 1.388(4) yes . . C32 C33 1.391(4) yes . . C34 C35 1.383(3) yes . . C35 C36 1.392(4) yes . . C36 C37 1.388(3) yes . . C37 C38 1.391(3) yes . . C38 C39 1.489(3) yes . . C39 C40 1.389(3) yes . . C40 C41 1.402(3) yes . . C41 C42 1.399(3) yes . . C41 C49 1.481(3) yes . . C42 C43 1.394(3) yes . . C43 C44 1.489(3) yes . . C44 C45 1.390(3) yes . . C45 C46 1.391(4) yes . . C46 C47 1.384(4) yes . . C47 C48 1.383(4) yes . . C49 C50 1.399(3) yes . . C49 C54 1.401(3) yes . . C50 C51 1.389(3) yes . . C51 C52 1.400(3) yes . . C52 C53 1.402(3) yes . . C52 C55 1.487(3) yes . . C53 C54 1.386(3) yes . . C55 C56 1.396(3) yes . . C55 C60 1.398(3) yes . . C56 C57 1.388(4) yes . . C57 C58 1.399(3) yes . . C58 C59 1.400(3) yes . . C58 C61 1.488(3) yes . . C59 C60 1.384(3) yes . . C61 C62 1.398(4) yes . . C61 C66 1.401(3) yes . . C62 C63 1.392(4) yes . . C63 C64 1.385(4) yes . . C64 C65 1.387(4) yes . . C65 C66 1.386(4) yes . . 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 N1 Cu1 N2 78.85(7) yes . . . N1 Cu1 N3 157.95(8) yes . . . N1 Cu1 N4 96.79(6) yes . . . N1 Cu1 N5 99.18(7) yes . . . N1 Cu1 N6 87.20(6) yes . . . N2 Cu1 N3 79.14(7) yes . . . N2 Cu1 N4 105.56(7) yes . . . N2 Cu1 N5 176.93(7) yes . . . N2 Cu1 N6 101.18(7) yes . . . N3 Cu1 N4 90.30(6) yes . . . N3 Cu1 N5 102.75(7) yes . . . N3 Cu1 N6 95.82(7) yes . . . N4 Cu1 N5 76.93(7) yes . . . N4 Cu1 N6 153.24(7) yes . . . N5 Cu1 N6 76.30(7) yes . . . O1 Cl1 O2 108.00(12) yes . . . O1 Cl1 O3 109.11(12) yes . . . O1 Cl1 O4 108.85(11) yes . . . O2 Cl1 O3 111.43(14) yes . . . O2 Cl1 O4 109.70(11) yes . . . O3 Cl1 O4 109.69(12) yes . . . O5 Cl2 O6 113.08(18) yes . . . O5 Cl2 O7 108.06(14) yes . . . O5 Cl2 O8 106.73(14) yes . . . O6 Cl2 O7 108.98(16) yes . . . O6 Cl2 O8 110.10(14) yes . . . O7 Cl2 O8 109.82(14) yes . . . Cu1 N1 C1 127.93(14) yes . . . Cu1 N1 C5 112.98(14) yes . . . C1 N1 C5 118.76(16) yes . . . Cu1 N2 C6 119.71(14) yes . . . Cu1 N2 C10 119.05(13) yes . . . C6 N2 C10 121.15(19) yes . . . Cu1 N3 C11 113.87(12) yes . . . Cu1 N3 C15 127.51(17) yes . . . C11 N3 C15 118.61(19) yes . . . Cu1 N4 C34 128.51(14) yes . . . Cu1 N4 C38 112.58(13) yes . . . C34 N4 C38 118.76(17) yes . . . Cu1 N5 C39 119.73(14) yes . . . Cu1 N5 C43 120.72(14) yes . . . C39 N5 C43 119.49(18) yes . . . Cu1 N6 C44 112.51(13) yes . . . Cu1 N6 C48 127.93(16) yes . . . C44 N6 C48 119.06(19) yes . . . N1 C1 C2 123.0(2) yes . . . C1 C2 C3 118.3(2) yes . . . C2 C3 C4 119.57(18) yes . . . C3 C4 C5 118.8(2) yes . . . N1 C5 C4 121.66(19) yes . . . N1 C5 C6 114.50(16) yes . . . C4 C5 C6 123.83(19) yes . . . N2 C6 C5 113.70(18) yes . . . N2 C6 C7 120.93(19) yes . . . C5 C6 C7 125.35(17) yes . . . C6 C7 C8 119.16(17) yes . . . C7 C8 C9 118.9(2) yes . . . C7 C8 C16 120.73(17) yes . . . C9 C8 C16 120.41(18) yes . . . C8 C9 C10 119.38(19) yes . . . N2 C10 C9 120.50(17) yes . . . N2 C10 C11 113.94(19) yes . . . C9 C10 C11 125.47(18) yes . . . N3 C11 C10 113.97(17) yes . . . N3 C11 C12 121.94(18) yes . . . C10 C11 C12 124.1(2) yes . . . C11 C12 C13 119.1(2) yes . . . C12 C13 C14 119.1(2) yes . . . C13 C14 C15 118.8(2) yes . . . N3 C15 C14 122.5(3) yes . . . C8 C16 C17 121.27(19) yes . . . C8 C16 C21 119.80(17) yes . . . C17 C16 C21 118.9(2) yes . . . C16 C17 C18 120.26(19) yes . . . C17 C18 C19 121.08(18) yes . . . C18 C19 C20 118.1(2) yes . . . C18 C19 C22 120.95(17) yes . . . C20 C19 C22 120.97(19) yes . . . C19 C20 C21 121.1(2) yes . . . C16 C21 C20 120.52(18) yes . . . C19 C22 C23 121.63(18) yes . . . C19 C22 C27 120.77(17) yes . . . C23 C22 C27 117.60(19) yes . . . C22 C23 C24 121.06(19) yes . . . C23 C24 C25 121.52(17) yes . . . C24 C25 C26 117.3(2) yes . . . C24 C25 C28 120.93(17) yes . . . C26 C25 C28 121.75(19) yes . . . C25 C26 C27 121.49(19) yes . . . C22 C27 C26 121.03(17) yes . . . C25 C28 C29 120.93(19) yes . . . C25 C28 C33 121.01(18) yes . . . C29 C28 C33 118.0(3) yes . . . C28 C29 C30 121.1(2) yes . . . C29 C30 C31 120.4(2) yes . . . C30 C31 C32 119.4(3) yes . . . C31 C32 C33 120.8(3) yes . . . C28 C33 C32 120.3(2) yes . . . N4 C34 C35 122.8(2) yes . . . C34 C35 C36 118.3(2) yes . . . C35 C36 C37 119.49(19) yes . . . C36 C37 C38 118.6(2) yes . . . N4 C38 C37 122.05(19) yes . . . N4 C38 C39 114.89(17) yes . . . C37 C38 C39 123.05(19) yes . . . N5 C39 C38 115.65(19) yes . . . N5 C39 C40 121.53(19) yes . . . C38 C39 C40 122.80(18) yes . . . C39 C40 C41 119.98(18) yes . . . C40 C41 C42 117.7(2) yes . . . C40 C41 C49 120.22(18) yes . . . C42 C41 C49 122.11(19) yes . . . C41 C42 C43 119.67(19) yes . . . N5 C43 C42 121.60(18) yes . . . N5 C43 C44 115.00(19) yes . . . C42 C43 C44 123.39(19) yes . . . N6 C44 C43 115.26(18) yes . . . N6 C44 C45 121.48(19) yes . . . C43 C44 C45 123.2(2) yes . . . C44 C45 C46 118.9(3) yes . . . C45 C46 C47 119.3(3) yes . . . C46 C47 C48 118.4(2) yes . . . N6 C48 C47 122.8(2) yes . . . C41 C49 C50 121.09(18) yes . . . C41 C49 C54 120.46(19) yes . . . C50 C49 C54 118.5(2) yes . . . C49 C50 C51 120.84(19) yes . . . C50 C51 C52 120.9(2) yes . . . C51 C52 C53 117.9(2) yes . . . C51 C52 C55 121.23(19) yes . . . C53 C52 C55 120.71(17) yes . . . C52 C53 C54 121.33(18) yes . . . C49 C54 C53 120.51(19) yes . . . C52 C55 C56 122.74(17) yes . . . C52 C55 C60 119.80(18) yes . . . C56 C55 C60 117.4(2) yes . . . C55 C56 C57 121.15(19) yes . . . C56 C57 C58 121.3(2) yes . . . C57 C58 C59 117.6(2) yes . . . C57 C58 C61 122.0(2) yes . . . C59 C58 C61 120.32(17) yes . . . C58 C59 C60 120.90(17) yes . . . C55 C60 C59 121.64(19) yes . . . C58 C61 C62 120.29(18) yes . . . C58 C61 C66 121.4(2) yes . . . C62 C61 C66 118.2(2) yes . . . C61 C62 C63 120.8(2) yes . . . C62 C63 C64 120.3(3) yes . . . C63 C64 C65 119.4(3) yes . . . C64 C65 C66 120.7(2) yes . . . C61 C66 C65 120.6(3) yes . . . data_120126hymZn-100K _database_code_depnum_ccdc_archive 'CCDC 885450' #TrackingRef '11711_web_deposit_cif_file_2_YoungHoonLee_1338991976.[Zn(tptpy)2](ClO4)2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C69 H53 Cl2 N7 O9 Zn' _chemical_formula_moiety 'C69 H53 Cl2 N7 O9 Zn' _chemical_formula_weight 1260.51 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 50.398(10) _cell_length_b 9.3780(16) _cell_length_c 24.620(5) _cell_angle_alpha 90.0000 _cell_angle_beta 96.442(5) _cell_angle_gamma 90.0000 _cell_volume 11563(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10206 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 28.24 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour pale _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5216.00 _exptl_absorpt_coefficient_mu 0.586 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.403 _exptl_absorpt_correction_T_max 0.943 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 55285 _diffrn_reflns_av_R_equivalents 0.0697 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -65 _diffrn_reflns_limit_h_max 65 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13238 _reflns_number_gt 9125 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0986 _refine_ls_wR_factor_ref 0.3286 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 13238 _refine_ls_number_parameters 821 _refine_ls_goodness_of_fit_ref 1.223 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.720 _refine_diff_density_min -1.600 _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 Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 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 Zn1 Zn 0.396726(11) 0.74580(5) 0.35559(2) 0.0370(2) Uani 1.0 8 d . . . Cl1 Cl 0.33054(2) 1.27079(12) 0.41928(5) 0.0399(3) Uani 1.0 8 d . . . Cl2 Cl 0.50067(12) 0.7557(19) 0.4832(3) 0.509(13) Uani 1.0 8 d . . . Cl3 Cl 0.5000 0.7009(2) 0.7500 0.0772(9) Uani 1.0 4 d . . . O1 O 0.34011(10) 1.1803(7) 0.3809(2) 0.0827(16) Uani 1.0 8 d . . . O2 O 0.30812(11) 1.2046(7) 0.4373(3) 0.0980(19) Uani 1.0 8 d . . . O3 O 0.35073(8) 1.2892(5) 0.46375(16) 0.0565(10) Uani 1.0 8 d . . . O4 O 0.32403(15) 1.4024(6) 0.3969(3) 0.113(3) Uani 1.0 8 d . . . O5 O 0.48759(18) 0.915(3) 0.4470(4) 0.254(10) Uani 1.0 8 d . . . O6 O 0.4878(6) 0.584(6) 0.4672(7) 0.85(6) Uani 1.0 8 d . . . O7 O 0.5021(3) 0.835(3) 0.5494(9) 0.329(11) Uani 1.0 8 d . . . O8 O 0.5244(3) 0.737(3) 0.4691(9) 0.321(12) Uani 1.0 8 d . . . O9 O 0.49481(16) 0.6973(10) 0.6819(3) 0.132(3) Uani 1.0 8 d . . . O10 O 0.5000 0.8472(6) 0.7500 0.090(3) Uani 1.0 4 d . . . O11 O 0.47651(14) 0.6309(5) 0.7560(3) 0.114(3) Uani 1.0 8 d . . . O14 O 0.23464(9) 1.0599(6) 0.23373(18) 0.0762(15) Uani 1.0 8 d . . . N1 N 0.40108(8) 0.8508(4) 0.43347(16) 0.0394(9) Uani 1.0 8 d . . . N2 N 0.35807(8) 0.7642(4) 0.37531(16) 0.0350(9) Uani 1.0 8 d . . . N3 N 0.37258(8) 0.6400(4) 0.28890(15) 0.0367(9) Uani 1.0 8 d . . . N4 N 0.41203(8) 0.5376(4) 0.38144(15) 0.0368(9) Uani 1.0 8 d . . . N5 N 0.43537(9) 0.7464(4) 0.33610(17) 0.0368(9) Uani 1.0 8 d . . . N6 N 0.40123(9) 0.9565(4) 0.31763(16) 0.0395(9) Uani 1.0 8 d . . . N7 N 0.27684(9) 1.1348(5) 0.26192(18) 0.0473(11) Uani 1.0 8 d . . . C1 C 0.42398(10) 0.8930(6) 0.4608(2) 0.0433(11) Uani 1.0 8 d . . . C2 C 0.42561(12) 0.9742(6) 0.5067(2) 0.0489(13) Uani 1.0 8 d . . . C3 C 0.40206(13) 1.0163(6) 0.5250(3) 0.0522(14) Uani 1.0 8 d . . . C4 C 0.37797(11) 0.9752(5) 0.4972(2) 0.0442(12) Uani 1.0 8 d . . . C5 C 0.37822(10) 0.8901(5) 0.45181(18) 0.0374(10) Uani 1.0 8 d . . . C6 C 0.35349(10) 0.8331(5) 0.42010(18) 0.0361(10) Uani 1.0 8 d . . . C7 C 0.32810(10) 0.8441(5) 0.43543(19) 0.0389(10) Uani 1.0 8 d . . . C8 C 0.30703(10) 0.7789(5) 0.4035(2) 0.0394(11) Uani 1.0 8 d . . . C9 C 0.27946(11) 0.7835(5) 0.4169(2) 0.0408(11) Uani 1.0 8 d . . . C10 C 0.26846(10) 0.9074(5) 0.4349(2) 0.0390(11) Uani 1.0 8 d . . . C11 C 0.24144(10) 0.9129(5) 0.4407(2) 0.0410(11) Uani 1.0 8 d . . . C12 C 0.22513(10) 0.7936(5) 0.43149(19) 0.0378(10) Uani 1.0 8 d . . . C13 C 0.19647(10) 0.8008(5) 0.43363(18) 0.0367(10) Uani 1.0 8 d . . . C14 C 0.18462(10) 0.8996(5) 0.46582(18) 0.0365(10) Uani 1.0 8 d . . . C15 C 0.15727(10) 0.9101(5) 0.46496(18) 0.0363(10) Uani 1.0 8 d . . . C16 C 0.13984(10) 0.8225(5) 0.43136(19) 0.0383(10) Uani 1.0 8 d . . . C17 C 0.11089(10) 0.8379(5) 0.42793(18) 0.0372(10) Uani 1.0 8 d . . . C18 C 0.09875(10) 0.9026(6) 0.46920(19) 0.0415(11) Uani 1.0 8 d . . . C19 C 0.07142(11) 0.9169(7) 0.4653(3) 0.0504(13) Uani 1.0 8 d . . . C20 C 0.05513(10) 0.8684(7) 0.4206(3) 0.0496(13) Uani 1.0 8 d . . . C21 C 0.06656(11) 0.8022(6) 0.3785(3) 0.0459(12) Uani 1.0 8 d . . . C22 C 0.09430(11) 0.7887(5) 0.3825(2) 0.0425(11) Uani 1.0 8 d . . . C23 C 0.15181(11) 0.7202(5) 0.4013(2) 0.0432(12) Uani 1.0 8 d . . . C24 C 0.17886(11) 0.7088(5) 0.4023(2) 0.0411(11) Uani 1.0 8 d . . . C25 C 0.23739(10) 0.6668(5) 0.4173(2) 0.0407(11) Uani 1.0 8 d . . . C26 C 0.26347(10) 0.6608(5) 0.4093(2) 0.0412(11) Uani 1.0 8 d . . . C27 C 0.31244(10) 0.7067(5) 0.35644(19) 0.0382(10) Uani 1.0 8 d . . . C28 C 0.33820(10) 0.7035(5) 0.34294(18) 0.0355(10) Uani 1.0 8 d . . . C29 C 0.34645(10) 0.6337(5) 0.29395(18) 0.0358(10) Uani 1.0 8 d . . . C30 C 0.32861(10) 0.5655(5) 0.25563(19) 0.0394(10) Uani 1.0 8 d . . . C31 C 0.33839(11) 0.5035(5) 0.2112(2) 0.0418(11) Uani 1.0 8 d . . . C32 C 0.36537(11) 0.5090(5) 0.20692(19) 0.0405(11) Uani 1.0 8 d . . . C33 C 0.38138(10) 0.5791(5) 0.24630(19) 0.0384(10) Uani 1.0 8 d . . . C34 C 0.39841(9) 0.4329(5) 0.40193(18) 0.0383(10) Uani 1.0 8 d . . . C35 C 0.40967(11) 0.3027(6) 0.4171(2) 0.0431(11) Uani 1.0 8 d . . . C36 C 0.43603(11) 0.2798(6) 0.4109(3) 0.0444(12) Uani 1.0 8 d . . . C37 C 0.45020(10) 0.3866(6) 0.3877(3) 0.0434(11) Uani 1.0 8 d . . . C38 C 0.43765(10) 0.5143(5) 0.37403(19) 0.0376(10) Uani 1.0 8 d . . . C39 C 0.45105(10) 0.6373(5) 0.35061(19) 0.0397(11) Uani 1.0 8 d . . . C40 C 0.47843(11) 0.6399(5) 0.3467(2) 0.0423(11) Uani 1.0 8 d . . . C41 C 0.48915(12) 0.7628(5) 0.3267(3) 0.0481(14) Uani 1.0 8 d . . . C42 C 0.51822(12) 0.7751(5) 0.3276(3) 0.0467(13) Uani 1.0 8 d . . . C43 C 0.53425(12) 0.6550(5) 0.3272(3) 0.0528(15) Uani 1.0 8 d . . . C44 C 0.56118(13) 0.6661(5) 0.3326(3) 0.0552(16) Uani 1.0 8 d . . . C45 C 0.57428(12) 0.7967(6) 0.3392(3) 0.0468(13) Uani 1.0 8 d . . . C46 C 0.60375(11) 0.8064(5) 0.3486(2) 0.0426(11) Uani 1.0 8 d . . . C47 C 0.61763(15) 0.7249(6) 0.3888(3) 0.0577(17) Uani 1.0 8 d . . . C48 C 0.64490(17) 0.7316(6) 0.3977(3) 0.0623(19) Uani 1.0 8 d . . . C49 C 0.65948(11) 0.8186(6) 0.3664(2) 0.0465(12) Uani 1.0 8 d . . . C50 C 0.68860(13) 0.8184(6) 0.3761(3) 0.0586(16) Uani 1.0 8 d . . . C51 C 0.70106(19) 0.8046(7) 0.4283(4) 0.091(3) Uani 1.0 8 d . . . C52 C 0.7277(4) 0.8016(12) 0.4373(8) 0.171(10) Uani 1.0 8 d . . . C53 C 0.7430(2) 0.8051(11) 0.3988(9) 0.150(9) Uani 1.0 8 d . . . C54 C 0.73143(13) 0.8247(7) 0.3438(5) 0.097(4) Uani 1.0 8 d . . . C55 C 0.70348(12) 0.8313(7) 0.3339(4) 0.068(2) Uani 1.0 8 d . . . C56 C 0.64513(10) 0.9022(5) 0.32638(19) 0.0388(10) Uani 1.0 8 d . . . C57 C 0.61781(10) 0.8973(5) 0.31848(18) 0.0370(10) Uani 1.0 8 d . . . C58 C 0.55796(11) 0.9183(5) 0.3377(3) 0.0444(12) Uani 1.0 8 d . . . C59 C 0.53114(11) 0.9083(5) 0.3337(3) 0.0481(13) Uani 1.0 8 d . . . C60 C 0.47215(11) 0.8753(5) 0.3110(2) 0.0433(12) Uani 1.0 8 d . . . C61 C 0.44555(11) 0.8653(5) 0.31606(19) 0.0404(11) Uani 1.0 8 d . . . C62 C 0.42618(10) 0.9819(5) 0.30474(19) 0.0387(11) Uani 1.0 8 d . . . C63 C 0.43242(11) 1.1106(5) 0.2815(2) 0.0439(12) Uani 1.0 8 d . . . C64 C 0.41295(12) 1.2140(5) 0.2729(2) 0.0466(13) Uani 1.0 8 d . . . C65 C 0.38825(12) 1.1903(6) 0.2879(2) 0.0472(12) Uani 1.0 8 d . . . C66 C 0.38319(10) 1.0593(5) 0.31015(19) 0.0401(11) Uani 1.0 8 d . . . C67 C 0.25360(13) 1.1422(7) 0.2310(3) 0.0575(15) Uani 1.0 8 d . . . C68 C 0.28112(19) 1.0319(9) 0.3048(3) 0.092(3) Uani 1.0 8 d . . . C69 C 0.29807(13) 1.2303(8) 0.2549(3) 0.0630(16) Uani 1.0 8 d . . . H1 H 0.4402 0.8641 0.4472 0.0127 Uiso 1.0 8 d . . . H2 H 0.4420 1.0008 0.5259 0.0127 Uiso 1.0 8 d . . . H3 H 0.4023 1.0745 0.5561 0.0127 Uiso 1.0 8 d . . . H4 H 0.3616 1.0069 0.5090 0.0127 Uiso 1.0 8 d . . . H5 H 0.3248 0.8939 0.4669 0.0127 Uiso 1.0 8 d . . . H6 H 0.2792 0.9877 0.4424 0.0127 Uiso 1.0 8 d . . . H7 H 0.2341 0.9997 0.4506 0.0127 Uiso 1.0 8 d . . . H8 H 0.1955 0.9606 0.4886 0.0127 Uiso 1.0 8 d . . . H9 H 0.1503 0.9787 0.4869 0.0127 Uiso 1.0 8 d . . . H10 H 0.1093 0.9355 0.4998 0.0127 Uiso 1.0 8 d . . . H11 H 0.0643 0.9640 0.4940 0.0127 Uiso 1.0 8 d . . . H12 H 0.0363 0.8770 0.4185 0.0127 Uiso 1.0 8 d . . . H13 H 0.0560 0.7680 0.3477 0.0127 Uiso 1.0 8 d . . . H14 H 0.1019 0.7440 0.3539 0.0127 Uiso 1.0 8 d . . . H15 H 0.1410 0.6553 0.3796 0.0127 Uiso 1.0 8 d . . . H16 H 0.1860 0.6380 0.3816 0.0127 Uiso 1.0 8 d . . . H17 H 0.2271 0.5845 0.4130 0.0127 Uiso 1.0 8 d . . . H18 H 0.2709 0.5763 0.3992 0.0127 Uiso 1.0 8 d . . . H19 H 0.2986 0.6583 0.3344 0.0127 Uiso 1.0 8 d . . . H20 H 0.3103 0.5628 0.2596 0.0127 Uiso 1.0 8 d . . . H21 H 0.3265 0.4575 0.1844 0.0127 Uiso 1.0 8 d . . . H22 H 0.3725 0.4650 0.1778 0.0127 Uiso 1.0 8 d . . . H23 H 0.4001 0.5841 0.2438 0.0127 Uiso 1.0 8 d . . . H24 H 0.3804 0.4474 0.4063 0.0127 Uiso 1.0 8 d . . . H25 H 0.3994 0.2325 0.4306 0.0127 Uiso 1.0 8 d . . . H26 H 0.4441 0.1942 0.4226 0.0127 Uiso 1.0 8 d . . . H27 H 0.4683 0.3718 0.3820 0.0127 Uiso 1.0 8 d . . . H28 H 0.4890 0.5613 0.3574 0.0127 Uiso 1.0 8 d . . . H29 H 0.5261 0.5653 0.3225 0.0127 Uiso 1.0 8 d . . . H30 H 0.5715 0.5828 0.3322 0.0127 Uiso 1.0 8 d . . . H31 H 0.6083 0.6606 0.4088 0.0127 Uiso 1.0 8 d . . . H32 H 0.6536 0.6797 0.4265 0.0127 Uiso 1.0 8 d . . . H33 H 0.6897 0.7962 0.4581 0.0127 Uiso 1.0 8 d . . . H34 H 0.7339 0.7959 0.4780 0.0127 Uiso 1.0 8 d . . . H35 H 0.7605 0.7918 0.4103 0.0127 Uiso 1.0 8 d . . . H36 H 0.7427 0.8352 0.3146 0.0127 Uiso 1.0 8 d . . . H37 H 0.6950 0.8423 0.2990 0.0127 Uiso 1.0 8 d . . . H38 H 0.6543 0.9621 0.3045 0.0127 Uiso 1.0 8 d . . . H39 H 0.6085 0.9573 0.2923 0.0127 Uiso 1.0 8 d . . . H40 H 0.5663 1.0079 0.3413 0.0127 Uiso 1.0 8 d . . . H41 H 0.5208 0.9910 0.3342 0.0127 Uiso 1.0 8 d . . . H42 H 0.4791 0.9582 0.2968 0.0127 Uiso 1.0 8 d . . . H43 H 0.4498 1.1257 0.2718 0.0127 Uiso 1.0 8 d . . . H44 H 0.4170 1.3004 0.2570 0.0127 Uiso 1.0 8 d . . . H45 H 0.3750 1.2609 0.2836 0.0127 Uiso 1.0 8 d . . . H46 H 0.3659 1.0404 0.3198 0.0127 Uiso 1.0 8 d . . . H47 H 0.2512 1.2153 0.2038 0.0127 Uiso 1.0 8 d . . . H48A H 0.2786 0.9375 0.2896 0.0127 Uiso 1.0 8 d . . . H49B H 0.2986 1.0415 0.3231 0.0127 Uiso 1.0 8 d . . . H50C H 0.2681 1.0465 0.3304 0.0127 Uiso 1.0 8 d . . . H51A H 0.2924 1.3293 0.2595 0.0127 Uiso 1.0 8 d . . . H52B H 0.3133 1.2125 0.2804 0.0127 Uiso 1.0 8 d . . . H53C H 0.3032 1.2232 0.2180 0.0127 Uiso 1.0 8 d . . . 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 Zn1 0.0491(4) 0.0336(4) 0.0315(4) -0.0045(2) 0.0180(3) -0.0009(2) Cl1 0.0395(6) 0.0336(6) 0.0483(7) -0.0025(5) 0.0126(5) -0.0039(5) Cl2 0.113(4) 1.30(4) 0.120(5) -0.083(10) 0.022(4) -0.026(10) Cl3 0.0684(14) 0.0261(8) 0.129(3) 0.0000 -0.0230(14) 0.0000 O1 0.065(3) 0.110(4) 0.073(3) 0.009(3) 0.009(3) -0.044(3) O2 0.060(3) 0.099(4) 0.143(6) -0.029(3) 0.046(4) -0.016(4) O3 0.052(3) 0.069(3) 0.049(3) 0.0016(19) 0.0027(18) -0.008(2) O4 0.157(7) 0.063(3) 0.111(5) 0.014(4) -0.028(5) 0.027(4) O5 0.092(6) 0.56(3) 0.103(7) -0.035(11) -0.017(5) 0.048(12) O6 0.58(5) 1.73(13) 0.186(16) -0.88(7) -0.20(3) 0.34(4) O7 0.142(12) 0.51(4) 0.33(3) 0.053(17) -0.019(13) 0.09(3) O8 0.103(9) 0.56(4) 0.31(2) -0.025(12) 0.047(10) 0.094(19) O9 0.118(6) 0.179(8) 0.099(5) 0.009(6) 0.010(5) -0.025(6) O10 0.145(7) 0.027(3) 0.115(6) 0.0000 0.096(6) 0.0000 O11 0.177(7) 0.044(3) 0.141(6) -0.033(4) 0.107(5) -0.026(3) O14 0.053(3) 0.114(4) 0.060(3) -0.036(3) -0.003(2) 0.006(3) N1 0.051(3) 0.0333(19) 0.036(2) -0.0068(17) 0.0147(17) 0.0033(17) N2 0.044(3) 0.0316(19) 0.032(2) 0.0021(15) 0.0151(16) 0.0026(15) N3 0.052(3) 0.0299(18) 0.0310(19) -0.0001(16) 0.0185(16) -0.0027(16) N4 0.044(3) 0.0359(19) 0.0327(19) -0.0084(16) 0.0131(16) -0.0001(16) N5 0.055(3) 0.0261(18) 0.032(2) -0.0032(16) 0.0192(18) 0.0025(15) N6 0.055(3) 0.0330(19) 0.034(2) 0.0003(17) 0.0206(17) 0.0001(17) N7 0.054(3) 0.046(3) 0.040(3) -0.012(2) 0.0002(19) 0.0029(19) C1 0.051(3) 0.042(3) 0.038(3) -0.006(3) 0.011(2) 0.008(3) C2 0.067(4) 0.045(3) 0.034(3) -0.008(3) 0.003(3) 0.002(3) C3 0.077(4) 0.040(3) 0.041(3) -0.008(3) 0.013(3) -0.010(3) C4 0.063(4) 0.035(3) 0.037(3) 0.005(3) 0.017(3) 0.002(2) C5 0.056(3) 0.030(2) 0.029(3) -0.004(2) 0.0150(19) 0.0034(18) C6 0.051(3) 0.029(2) 0.031(3) 0.0000(19) 0.0190(19) 0.0046(18) C7 0.054(3) 0.032(2) 0.034(3) 0.001(2) 0.018(2) -0.0003(19) C8 0.051(3) 0.029(2) 0.041(3) 0.0057(19) 0.017(2) 0.006(2) C9 0.055(3) 0.034(3) 0.038(3) -0.000(2) 0.024(3) 0.000(2) C10 0.041(3) 0.031(2) 0.047(3) -0.0012(19) 0.016(2) -0.004(2) C11 0.046(3) 0.034(3) 0.046(3) 0.0032(19) 0.019(2) -0.001(2) C12 0.050(3) 0.034(3) 0.033(3) 0.001(2) 0.0207(19) 0.003(2) C13 0.051(3) 0.029(2) 0.032(3) -0.0002(19) 0.0124(19) 0.0028(19) C14 0.049(3) 0.032(2) 0.030(3) 0.0007(19) 0.0124(18) -0.0003(19) C15 0.047(3) 0.032(2) 0.032(3) 0.0020(19) 0.0122(18) -0.0019(19) C16 0.049(3) 0.033(3) 0.035(3) -0.002(2) 0.0132(19) 0.0058(19) C17 0.050(3) 0.029(2) 0.035(3) -0.0030(19) 0.0146(19) 0.0050(19) C18 0.040(3) 0.051(3) 0.034(3) 0.003(2) 0.0077(19) 0.004(3) C19 0.046(3) 0.065(4) 0.042(3) -0.001(3) 0.013(3) 0.006(3) C20 0.039(3) 0.058(4) 0.052(3) 0.003(3) 0.008(3) 0.013(3) C21 0.055(4) 0.038(3) 0.045(3) -0.005(3) 0.007(3) 0.006(3) C22 0.053(3) 0.032(3) 0.043(3) 0.001(2) 0.012(3) 0.004(3) C23 0.059(4) 0.033(3) 0.039(3) -0.005(2) 0.013(3) -0.004(2) C24 0.054(3) 0.031(2) 0.040(3) 0.002(2) 0.015(2) -0.002(2) C25 0.054(3) 0.027(2) 0.043(3) -0.0042(19) 0.015(2) 0.001(2) C26 0.055(3) 0.032(3) 0.041(3) 0.003(2) 0.021(2) -0.003(2) C27 0.047(3) 0.034(3) 0.037(3) -0.002(2) 0.015(2) -0.001(2) C28 0.047(3) 0.030(2) 0.032(3) 0.0003(18) 0.0126(19) -0.0005(19) C29 0.051(3) 0.029(2) 0.030(3) 0.0007(19) 0.0165(19) 0.0041(18) C30 0.047(3) 0.037(3) 0.036(3) -0.000(2) 0.015(2) -0.005(2) C31 0.052(3) 0.039(3) 0.036(3) -0.001(2) 0.014(2) -0.007(2) C32 0.061(4) 0.031(3) 0.032(3) 0.000(2) 0.018(2) -0.0052(19) C33 0.048(3) 0.031(2) 0.040(3) -0.0014(19) 0.023(2) -0.0004(19) C34 0.042(3) 0.043(3) 0.031(3) -0.011(2) 0.0097(18) 0.001(2) C35 0.052(3) 0.038(3) 0.040(3) -0.015(3) 0.010(2) 0.003(3) C36 0.056(4) 0.038(3) 0.041(3) -0.006(3) 0.013(3) 0.008(3) C37 0.046(3) 0.037(3) 0.050(3) -0.008(2) 0.019(3) 0.003(3) C38 0.049(3) 0.031(2) 0.035(3) -0.0065(19) 0.0150(19) -0.0002(19) C39 0.056(3) 0.031(2) 0.037(3) -0.002(2) 0.025(2) 0.0009(19) C40 0.059(3) 0.026(2) 0.047(3) -0.006(2) 0.026(3) -0.005(2) C41 0.064(4) 0.030(3) 0.058(4) -0.005(3) 0.040(3) -0.000(2) C42 0.056(4) 0.031(2) 0.060(4) -0.003(2) 0.039(3) -0.001(3) C43 0.073(4) 0.026(2) 0.069(4) -0.005(3) 0.050(3) -0.002(3) C44 0.075(4) 0.028(3) 0.073(4) -0.000(3) 0.054(3) 0.000(3) C45 0.067(4) 0.032(3) 0.049(3) 0.002(3) 0.041(3) 0.005(3) C46 0.058(3) 0.033(3) 0.041(3) 0.004(2) 0.027(3) -0.000(2) C47 0.092(5) 0.038(3) 0.050(4) 0.013(3) 0.041(4) 0.013(3) C48 0.112(6) 0.042(3) 0.033(3) 0.020(3) 0.008(3) 0.008(3) C49 0.060(4) 0.039(3) 0.039(3) 0.011(3) 0.001(3) -0.006(3) C50 0.063(4) 0.036(3) 0.072(4) 0.005(3) -0.016(4) -0.006(3) C51 0.125(7) 0.043(4) 0.090(6) -0.019(4) -0.048(5) 0.009(4) C52 0.174(14) 0.049(5) 0.25(2) 0.004(9) -0.166(15) 0.007(9) C53 0.068(6) 0.039(4) 0.31(3) 0.021(5) -0.106(10) -0.044(9) C54 0.034(3) 0.049(4) 0.204(10) 0.003(3) -0.005(5) -0.045(5) C55 0.042(3) 0.046(3) 0.109(6) 0.011(3) -0.017(4) -0.026(4) C56 0.049(3) 0.036(3) 0.033(3) 0.001(2) 0.0093(19) -0.002(2) C57 0.045(3) 0.035(3) 0.032(3) 0.0045(19) 0.0123(18) 0.0036(19) C58 0.056(3) 0.031(3) 0.051(3) -0.003(2) 0.030(3) 0.001(2) C59 0.056(4) 0.028(2) 0.066(4) 0.000(2) 0.031(3) 0.005(3) C60 0.061(4) 0.028(2) 0.045(3) -0.004(2) 0.026(3) 0.005(2) C61 0.060(3) 0.030(3) 0.034(3) -0.008(2) 0.020(2) -0.0042(19) C62 0.058(3) 0.027(2) 0.035(3) -0.0032(19) 0.020(2) -0.0013(19) C63 0.062(4) 0.033(3) 0.040(3) -0.002(3) 0.023(3) 0.001(2) C64 0.077(4) 0.026(2) 0.039(3) -0.005(3) 0.018(3) 0.003(2) C65 0.066(4) 0.036(3) 0.042(3) 0.006(3) 0.015(3) -0.003(3) C66 0.050(3) 0.038(3) 0.034(3) 0.002(2) 0.012(2) -0.003(2) C67 0.063(4) 0.065(4) 0.045(3) -0.007(3) 0.007(3) 0.002(3) C68 0.126(7) 0.079(5) 0.061(5) -0.041(5) -0.032(5) 0.018(4) C69 0.057(4) 0.070(4) 0.063(4) -0.009(3) 0.011(3) 0.006(3) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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 Zn1 N1 2.145(4) yes . . Zn1 N2 2.067(5) yes . . Zn1 N3 2.171(4) yes . . Zn1 N4 2.169(4) yes . . Zn1 N5 2.057(5) yes . . Zn1 N6 2.209(4) yes . . Cl1 O1 1.396(6) yes . . Cl1 O2 1.404(7) yes . . Cl1 O3 1.419(4) yes . . Cl1 O4 1.376(6) yes . . Cl2 O5 1.82(3) yes . . Cl2 O6 1.77(5) yes . . Cl2 O7 1.79(3) yes . . Cl2 O8 1.294(17) yes . . Cl3 O9 1.668(8) yes . . Cl3 O9 1.668(8) yes . 2_656 Cl3 O10 1.372(6) yes . . Cl3 O11 1.376(7) yes . . Cl3 O11 1.376(7) yes . 2_656 O14 C67 1.236(9) yes . . N1 C1 1.330(7) yes . . N1 C5 1.336(7) yes . . N2 C6 1.320(6) yes . . N2 C28 1.335(6) yes . . N3 C29 1.338(7) yes . . N3 C33 1.314(7) yes . . N4 C34 1.329(7) yes . . N4 C38 1.342(7) yes . . N5 C39 1.318(6) yes . . N5 C61 1.344(6) yes . . N6 C62 1.352(7) yes . . N6 C66 1.323(7) yes . . N7 C67 1.326(8) yes . . N7 C68 1.429(9) yes . . N7 C69 1.420(9) yes . . C1 C2 1.357(7) yes . . C2 C3 1.374(9) yes . . C3 C4 1.380(8) yes . . C4 C5 1.375(7) yes . . C5 C6 1.493(7) yes . . C6 C7 1.378(8) yes . . C7 C8 1.390(7) yes . . C8 C9 1.465(8) yes . . C8 C27 1.395(7) yes . . C9 C10 1.382(7) yes . . C9 C26 1.405(7) yes . . C10 C11 1.386(8) yes . . C11 C12 1.392(7) yes . . C12 C13 1.453(8) yes . . C12 C25 1.402(7) yes . . C13 C14 1.397(7) yes . . C13 C24 1.404(7) yes . . C14 C15 1.380(8) yes . . C15 C16 1.403(7) yes . . C16 C17 1.459(8) yes . . C16 C23 1.391(8) yes . . C17 C18 1.384(7) yes . . C17 C22 1.398(7) yes . . C18 C19 1.376(8) yes . . C19 C20 1.374(8) yes . . C20 C21 1.388(8) yes . . C21 C22 1.396(8) yes . . C23 C24 1.365(8) yes . . C25 C26 1.352(8) yes . . C27 C28 1.376(8) yes . . C28 C29 1.473(7) yes . . C29 C30 1.384(7) yes . . C30 C31 1.378(8) yes . . C31 C32 1.376(8) yes . . C32 C33 1.359(7) yes . . C34 C35 1.380(7) yes . . C35 C36 1.371(8) yes . . C36 C37 1.389(8) yes . . C37 C38 1.379(7) yes . . C38 C39 1.485(7) yes . . C39 C40 1.394(8) yes . . C40 C41 1.385(7) yes . . C41 C42 1.467(9) yes . . C41 C60 1.387(7) yes . . C42 C43 1.387(8) yes . . C42 C59 1.409(7) yes . . C43 C44 1.353(9) yes . . C44 C45 1.392(8) yes . . C45 C46 1.480(9) yes . . C45 C58 1.403(8) yes . . C46 C47 1.378(8) yes . . C46 C57 1.377(8) yes . . C47 C48 1.369(12) yes . . C48 C49 1.388(9) yes . . C49 C50 1.460(9) yes . . C49 C56 1.396(7) yes . . C50 C51 1.372(11) yes . . C50 C55 1.352(11) yes . . C51 C52 1.336(19) yes . . C52 C53 1.29(3) yes . . C53 C54 1.42(3) yes . . C54 C55 1.404(9) yes . . C56 C57 1.370(7) yes . . C58 C59 1.347(8) yes . . C60 C61 1.364(8) yes . . C61 C62 1.472(7) yes . . C62 C63 1.386(7) yes . . C63 C64 1.379(8) yes . . C64 C65 1.356(9) yes . . C65 C66 1.380(7) yes . . C1 H1 0.958(6) no . . C2 H2 0.937(6) no . . C3 H3 0.938(6) no . . C4 H4 0.950(6) no . . C7 H5 0.936(5) no . . C10 H6 0.932(5) no . . C11 H7 0.937(5) no . . C14 H8 0.935(5) no . . C15 H9 0.933(5) no . . C18 H10 0.924(5) no . . C19 H11 0.938(6) no . . C20 H12 0.949(5) no . . C21 H13 0.933(6) no . . C22 H14 0.938(6) no . . C23 H15 0.941(5) no . . C24 H16 0.935(5) no . . C25 H17 0.929(5) no . . C26 H18 0.923(5) no . . C27 H19 0.951(5) no . . C30 H20 0.939(6) no . . C31 H21 0.944(5) no . . C32 H22 0.934(5) no . . C33 H23 0.952(5) no . . C34 H24 0.934(5) no . . C35 H25 0.922(6) no . . C36 H26 0.932(5) no . . C37 H27 0.949(6) no . . C40 H28 0.931(5) no . . C43 H29 0.937(5) no . . C44 H30 0.940(6) no . . C47 H31 0.935(7) no . . C48 H32 0.929(6) no . . C51 H33 0.983(10) no . . C52 H34 1.016(19) no . . C53 H35 0.907(11) no . . C54 H36 0.972(11) no . . C55 H37 0.922(8) no . . C56 H38 0.935(5) no . . C57 H39 0.940(5) no . . C58 H40 0.941(5) no . . C59 H41 0.936(5) no . . C60 H42 0.936(5) no . . C63 H43 0.946(6) no . . C64 H44 0.933(5) no . . C65 H45 0.939(6) no . . C66 H46 0.948(6) no . . C67 H47 0.956(6) no . . C68 H48A 0.964(8) no . . C68 H49B 0.946(9) no . . C68 H50C 0.970(9) no . . C69 H51A 0.982(7) no . . C69 H52B 0.951(7) no . . C69 H53C 0.973(8) 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 N1 Zn1 N2 75.89(16) yes . . . N1 Zn1 N3 151.45(16) yes . . . N1 Zn1 N4 98.84(14) yes . . . N1 Zn1 N5 101.69(16) yes . . . N1 Zn1 N6 87.85(15) yes . . . N2 Zn1 N3 75.68(16) yes . . . N2 Zn1 N4 108.65(15) yes . . . N2 Zn1 N5 175.05(14) yes . . . N2 Zn1 N6 99.73(16) yes . . . N3 Zn1 N4 87.78(14) yes . . . N3 Zn1 N5 106.85(16) yes . . . N3 Zn1 N6 99.46(14) yes . . . N4 Zn1 N5 75.89(15) yes . . . N4 Zn1 N6 151.62(17) yes . . . N5 Zn1 N6 75.75(16) yes . . . O1 Cl1 O2 107.2(4) yes . . . O1 Cl1 O3 108.9(3) yes . . . O1 Cl1 O4 111.0(4) yes . . . O2 Cl1 O3 110.1(4) yes . . . O2 Cl1 O4 111.0(4) yes . . . O3 Cl1 O4 108.5(4) yes . . . O5 Cl2 O6 122.3(11) yes . . . O5 Cl2 O7 94.6(12) yes . . . O5 Cl2 O8 105.8(13) yes . . . O6 Cl2 O7 124.2(12) yes . . . O6 Cl2 O8 98.4(17) yes . . . O7 Cl2 O8 110.9(11) yes . . . O9 Cl3 O9 177.7(5) yes . . 2_656 O9 Cl3 O10 91.2(4) yes . . . O9 Cl3 O11 93.3(4) yes . . . O9 Cl3 O11 85.6(4) yes . . 2_656 O9 Cl3 O10 91.2(4) yes 2_656 . . O9 Cl3 O11 85.6(4) yes 2_656 . . O9 Cl3 O11 93.3(4) yes 2_656 . 2_656 O10 Cl3 O11 118.5(3) yes . . . O10 Cl3 O11 118.5(3) yes . . 2_656 O11 Cl3 O11 123.0(4) yes . . 2_656 Zn1 N1 C1 125.9(4) yes . . . Zn1 N1 C5 115.0(3) yes . . . C1 N1 C5 118.6(4) yes . . . Zn1 N2 C6 119.6(4) yes . . . Zn1 N2 C28 119.2(4) yes . . . C6 N2 C28 121.2(5) yes . . . Zn1 N3 C29 115.1(3) yes . . . Zn1 N3 C33 126.3(4) yes . . . C29 N3 C33 118.6(4) yes . . . Zn1 N4 C34 126.5(4) yes . . . Zn1 N4 C38 115.0(3) yes . . . C34 N4 C38 118.5(4) yes . . . Zn1 N5 C39 119.3(4) yes . . . Zn1 N5 C61 119.9(4) yes . . . C39 N5 C61 120.1(5) yes . . . Zn1 N6 C62 113.5(3) yes . . . Zn1 N6 C66 127.5(4) yes . . . C62 N6 C66 118.8(4) yes . . . C67 N7 C68 120.7(6) yes . . . C67 N7 C69 121.7(5) yes . . . C68 N7 C69 117.6(6) yes . . . N1 C1 C2 123.9(5) yes . . . C1 C2 C3 117.4(5) yes . . . C2 C3 C4 120.1(5) yes . . . C3 C4 C5 118.5(6) yes . . . N1 C5 C4 121.5(5) yes . . . N1 C5 C6 115.2(4) yes . . . C4 C5 C6 123.3(5) yes . . . N2 C6 C5 113.4(5) yes . . . N2 C6 C7 121.3(5) yes . . . C5 C6 C7 125.2(5) yes . . . C6 C7 C8 119.1(5) yes . . . C7 C8 C9 122.9(5) yes . . . C7 C8 C27 118.4(5) yes . . . C9 C8 C27 118.7(5) yes . . . C8 C9 C10 121.5(5) yes . . . C8 C9 C26 119.3(5) yes . . . C10 C9 C26 119.1(5) yes . . . C9 C10 C11 119.9(5) yes . . . C10 C11 C12 121.5(5) yes . . . C11 C12 C13 121.9(5) yes . . . C11 C12 C25 117.0(5) yes . . . C13 C12 C25 121.0(5) yes . . . C12 C13 C14 122.8(5) yes . . . C12 C13 C24 121.4(5) yes . . . C14 C13 C24 115.8(5) yes . . . C13 C14 C15 121.9(5) yes . . . C14 C15 C16 121.7(5) yes . . . C15 C16 C17 122.2(5) yes . . . C15 C16 C23 116.0(5) yes . . . C17 C16 C23 121.9(5) yes . . . C16 C17 C18 121.5(4) yes . . . C16 C17 C22 121.2(5) yes . . . C18 C17 C22 117.3(5) yes . . . C17 C18 C19 120.9(5) yes . . . C18 C19 C20 121.8(6) yes . . . C19 C20 C21 119.0(5) yes . . . C20 C21 C22 119.0(5) yes . . . C17 C22 C21 122.1(5) yes . . . C16 C23 C24 122.4(5) yes . . . C13 C24 C23 122.1(5) yes . . . C12 C25 C26 122.3(5) yes . . . C9 C26 C25 119.9(5) yes . . . C8 C27 C28 119.3(5) yes . . . N2 C28 C27 120.7(5) yes . . . N2 C28 C29 114.6(5) yes . . . C27 C28 C29 124.6(5) yes . . . N3 C29 C28 115.3(4) yes . . . N3 C29 C30 121.9(5) yes . . . C28 C29 C30 122.8(5) yes . . . C29 C30 C31 118.2(5) yes . . . C30 C31 C32 119.3(5) yes . . . C31 C32 C33 118.4(5) yes . . . N3 C33 C32 123.6(5) yes . . . N4 C34 C35 122.8(5) yes . . . C34 C35 C36 118.8(5) yes . . . C35 C36 C37 118.8(5) yes . . . C36 C37 C38 118.9(5) yes . . . N4 C38 C37 122.0(5) yes . . . N4 C38 C39 114.4(4) yes . . . C37 C38 C39 123.6(5) yes . . . N5 C39 C38 115.0(5) yes . . . N5 C39 C40 122.4(5) yes . . . C38 C39 C40 122.5(5) yes . . . C39 C40 C41 117.9(5) yes . . . C40 C41 C42 119.3(5) yes . . . C40 C41 C60 118.6(6) yes . . . C42 C41 C60 121.9(5) yes . . . C41 C42 C43 121.2(5) yes . . . C41 C42 C59 121.4(5) yes . . . C43 C42 C59 117.3(6) yes . . . C42 C43 C44 121.0(5) yes . . . C43 C44 C45 122.5(5) yes . . . C44 C45 C46 121.7(5) yes . . . C44 C45 C58 116.3(6) yes . . . C46 C45 C58 122.0(5) yes . . . C45 C46 C47 119.9(6) yes . . . C45 C46 C57 121.4(5) yes . . . C47 C46 C57 118.7(6) yes . . . C46 C47 C48 120.6(6) yes . . . C47 C48 C49 121.6(6) yes . . . C48 C49 C50 119.6(6) yes . . . C48 C49 C56 117.2(6) yes . . . C50 C49 C56 123.2(5) yes . . . C49 C50 C51 119.9(7) yes . . . C49 C50 C55 120.6(6) yes . . . C51 C50 C55 119.5(7) yes . . . C50 C51 C52 120.2(12) yes . . . C51 C52 C53 123.3(16) yes . . . C52 C53 C54 119.4(11) yes . . . C53 C54 C55 117.7(10) yes . . . C50 C55 C54 119.7(8) yes . . . C49 C56 C57 121.0(5) yes . . . C46 C57 C56 120.9(5) yes . . . C45 C58 C59 121.7(5) yes . . . C42 C59 C58 121.1(5) yes . . . C41 C60 C61 120.3(5) yes . . . N5 C61 C60 120.7(5) yes . . . N5 C61 C62 114.4(5) yes . . . C60 C61 C62 124.7(5) yes . . . N6 C62 C61 116.1(4) yes . . . N6 C62 C63 120.7(5) yes . . . C61 C62 C63 123.3(5) yes . . . C62 C63 C64 119.0(5) yes . . . C63 C64 C65 120.1(5) yes . . . C64 C65 C66 118.0(5) yes . . . N6 C66 C65 123.3(5) yes . . . O14 C67 N7 125.1(6) yes . . . N1 C1 H1 117.7(5) no . . . C2 C1 H1 118.4(5) no . . . C1 C2 H2 122.4(6) no . . . C3 C2 H2 120.2(6) no . . . C2 C3 H3 120.1(6) no . . . C4 C3 H3 119.8(7) no . . . C3 C4 H4 120.4(5) no . . . C5 C4 H4 121.1(5) no . . . C6 C7 H5 121.4(5) no . . . C8 C7 H5 119.5(5) no . . . C9 C10 H6 119.9(6) no . . . C11 C10 H6 120.2(5) no . . . C10 C11 H7 118.7(5) no . . . C12 C11 H7 119.8(5) no . . . C13 C14 H8 119.1(5) no . . . C15 C14 H8 119.0(5) no . . . C14 C15 H9 118.7(5) no . . . C16 C15 H9 119.6(5) no . . . C17 C18 H10 118.9(5) no . . . C19 C18 H10 120.2(6) no . . . C18 C19 H11 117.2(5) no . . . C20 C19 H11 120.9(6) no . . . C19 C20 H12 121.3(6) no . . . C21 C20 H12 119.6(6) no . . . C20 C21 H13 120.9(6) no . . . C22 C21 H13 120.1(6) no . . . C17 C22 H14 119.4(6) no . . . C21 C22 H14 118.6(5) no . . . C16 C23 H15 119.4(6) no . . . C24 C23 H15 118.2(5) no . . . C13 C24 H16 118.4(6) no . . . C23 C24 H16 119.5(5) no . . . C12 C25 H17 118.5(5) no . . . C26 C25 H17 119.2(5) no . . . C9 C26 H18 119.6(5) no . . . C25 C26 H18 120.5(5) no . . . C8 C27 H19 120.4(5) no . . . C28 C27 H19 120.3(5) no . . . C29 C30 H20 120.9(5) no . . . C31 C30 H20 120.9(5) no . . . C30 C31 H21 119.6(6) no . . . C32 C31 H21 121.1(6) no . . . C31 C32 H22 120.8(5) no . . . C33 C32 H22 120.8(6) no . . . N3 C33 H23 117.1(5) no . . . C32 C33 H23 119.3(5) no . . . N4 C34 H24 119.0(5) no . . . C35 C34 H24 118.2(5) no . . . C34 C35 H25 119.9(6) no . . . C36 C35 H25 121.2(5) no . . . C35 C36 H26 119.7(6) no . . . C37 C36 H26 121.4(6) no . . . C36 C37 H27 120.2(5) no . . . C38 C37 H27 120.8(5) no . . . C39 C40 H28 120.5(5) no . . . C41 C40 H28 121.6(6) no . . . C42 C43 H29 118.9(6) no . . . C44 C43 H29 120.0(6) no . . . C43 C44 H30 119.1(6) no . . . C45 C44 H30 118.5(7) no . . . C46 C47 H31 119.4(7) no . . . C48 C47 H31 119.9(6) no . . . C47 C48 H32 118.3(7) no . . . C49 C48 H32 120.0(8) no . . . C50 C51 H33 117.6(9) no . . . C52 C51 H33 122.2(12) no . . . C51 C52 H34 111.0(16) no . . . C53 C52 H34 125.7(16) no . . . C52 C53 H35 114(2) no . . . C54 C53 H35 126.4(18) no . . . C53 C54 H36 120.5(8) no . . . C55 C54 H36 121.8(10) no . . . C50 C55 H37 119.0(6) no . . . C54 C55 H37 121.3(9) no . . . C49 C56 H38 119.5(5) no . . . C57 C56 H38 119.5(5) no . . . C46 C57 H39 119.6(5) no . . . C56 C57 H39 119.5(5) no . . . C45 C58 H40 117.9(6) no . . . C59 C58 H40 120.3(5) no . . . C42 C59 H41 119.0(6) no . . . C58 C59 H41 119.9(5) no . . . C41 C60 H42 119.4(6) no . . . C61 C60 H42 120.3(5) no . . . C62 C63 H43 119.6(5) no . . . C64 C63 H43 121.3(5) no . . . C63 C64 H44 119.4(6) no . . . C65 C64 H44 120.5(6) no . . . C64 C65 H45 121.2(6) no . . . C66 C65 H45 120.8(6) no . . . N6 C66 H46 117.8(5) no . . . C65 C66 H46 118.9(5) no . . . O14 C67 H47 116.6(6) no . . . N7 C67 H47 118.3(7) no . . . N7 C68 H48A 109.3(7) no . . . N7 C68 H49B 110.1(8) no . . . N7 C68 H50C 109.1(8) no . . . H48A C68 H49B 110.3(9) no . . . H48A C68 H50C 108.3(9) no . . . H49B C68 H50C 109.8(8) no . . . N7 C69 H51A 110.3(6) no . . . N7 C69 H52B 111.9(7) no . . . N7 C69 H53C 110.7(6) no . . . H51A C69 H52B 108.3(7) no . . . H51A C69 H53C 106.5(7) no . . . H52B C69 H53C 109.0(7) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Zn1 N2 C6 4.1(3) no . . . . N1 Zn1 N2 C28 -174.5(3) no . . . . N2 Zn1 N1 C1 -179.6(4) no . . . . N2 Zn1 N1 C5 -7.7(3) no . . . . N1 Zn1 N3 C29 2.9(5) no . . . . N1 Zn1 N3 C33 -174.5(3) no . . . . N3 Zn1 N1 C1 175.0(3) no . . . . N3 Zn1 N1 C5 -13.1(5) no . . . . N1 Zn1 N4 C34 83.8(3) no . . . . N1 Zn1 N4 C38 -98.2(3) no . . . . N4 Zn1 N1 C1 73.3(3) no . . . . N4 Zn1 N1 C5 -114.8(3) no . . . . N1 Zn1 N5 C39 91.1(3) no . . . . N1 Zn1 N5 C61 -79.2(3) no . . . . N5 Zn1 N1 C1 -4.0(4) no . . . . N5 Zn1 N1 C5 167.9(3) no . . . . N1 Zn1 N6 C62 98.8(3) no . . . . N1 Zn1 N6 C66 -76.3(3) no . . . . N6 Zn1 N1 C1 -79.0(3) no . . . . N6 Zn1 N1 C5 92.9(3) no . . . . N2 Zn1 N3 C29 -2.5(3) no . . . . N2 Zn1 N3 C33 -179.9(3) no . . . . N3 Zn1 N2 C6 -178.5(3) no . . . . N3 Zn1 N2 C28 2.8(3) no . . . . N2 Zn1 N4 C34 5.8(4) no . . . . N2 Zn1 N4 C38 -176.2(3) no . . . . N4 Zn1 N2 C6 98.9(3) no . . . . N4 Zn1 N2 C28 -79.8(3) no . . . . N2 Zn1 N6 C62 174.0(3) no . . . . N2 Zn1 N6 C66 -1.1(4) no . . . . N6 Zn1 N2 C6 -81.1(3) no . . . . N6 Zn1 N2 C28 100.2(3) no . . . . N3 Zn1 N4 C34 -68.3(3) no . . . . N3 Zn1 N4 C38 109.7(3) no . . . . N4 Zn1 N3 C29 107.4(3) no . . . . N4 Zn1 N3 C33 -70.0(3) no . . . . N3 Zn1 N5 C39 -88.4(3) no . . . . N3 Zn1 N5 C61 101.2(3) no . . . . N5 Zn1 N3 C29 -178.1(3) no . . . . N5 Zn1 N3 C33 4.5(3) no . . . . N3 Zn1 N6 C62 -109.0(3) no . . . . N3 Zn1 N6 C66 75.9(4) no . . . . N6 Zn1 N3 C29 -100.2(3) no . . . . N6 Zn1 N3 C33 82.4(3) no . . . . N4 Zn1 N5 C39 -5.2(3) no . . . . N4 Zn1 N5 C61 -175.5(3) no . . . . N5 Zn1 N4 C34 -176.3(4) no . . . . N5 Zn1 N4 C38 1.7(3) no . . . . N4 Zn1 N6 C62 -6.0(5) no . . . . N4 Zn1 N6 C66 178.9(3) no . . . . N6 Zn1 N4 C34 -174.2(3) no . . . . N6 Zn1 N4 C38 3.8(5) no . . . . N5 Zn1 N6 C62 -3.9(3) no . . . . N5 Zn1 N6 C66 -179.0(4) no . . . . N6 Zn1 N5 C39 175.9(3) no . . . . N6 Zn1 N5 C61 5.5(3) no . . . . Zn1 N1 C1 C2 171.7(3) no . . . . Zn1 N1 C5 C4 -170.9(3) no . . . . Zn1 N1 C5 C6 10.0(5) no . . . . C1 N1 C5 C4 1.6(7) no . . . . C1 N1 C5 C6 -177.5(4) no . . . . C5 N1 C1 C2 0.1(7) no . . . . Zn1 N2 C6 C5 -0.3(5) no . . . . Zn1 N2 C6 C7 -178.1(3) no . . . . Zn1 N2 C28 C27 176.3(3) no . . . . Zn1 N2 C28 C29 -2.7(5) no . . . . C6 N2 C28 C27 -2.3(7) no . . . . C6 N2 C28 C29 178.6(4) no . . . . C28 N2 C6 C5 178.3(4) no . . . . C28 N2 C6 C7 0.5(7) no . . . . Zn1 N3 C29 C28 1.9(5) no . . . . Zn1 N3 C29 C30 -177.9(3) no . . . . Zn1 N3 C33 C32 177.1(3) no . . . . C29 N3 C33 C32 -0.3(7) no . . . . C33 N3 C29 C28 179.5(4) no . . . . C33 N3 C29 C30 -0.2(6) no . . . . Zn1 N4 C34 C35 179.6(3) no . . . . Zn1 N4 C38 C37 -179.2(3) no . . . . Zn1 N4 C38 C39 1.4(5) no . . . . C34 N4 C38 C37 -1.0(7) no . . . . C34 N4 C38 C39 179.6(4) no . . . . C38 N4 C34 C35 1.6(7) no . . . . Zn1 N5 C39 C38 7.5(5) no . . . . Zn1 N5 C39 C40 -169.6(3) no . . . . Zn1 N5 C61 C60 169.6(3) no . . . . Zn1 N5 C61 C62 -6.1(5) no . . . . C39 N5 C61 C60 -0.7(7) no . . . . C39 N5 C61 C62 -176.4(4) no . . . . C61 N5 C39 C38 177.9(4) no . . . . C61 N5 C39 C40 0.8(7) no . . . . Zn1 N6 C62 C61 2.1(5) no . . . . Zn1 N6 C62 C63 -178.8(3) no . . . . Zn1 N6 C66 C65 177.2(3) no . . . . C62 N6 C66 C65 2.4(7) no . . . . C66 N6 C62 C61 177.7(4) no . . . . C66 N6 C62 C63 -3.2(7) no . . . . C68 N7 C67 O14 -4.1(10) no . . . . C69 N7 C67 O14 177.5(6) no . . . . N1 C1 C2 C3 -1.1(8) no . . . . C1 C2 C3 C4 0.5(8) no . . . . C2 C3 C4 C5 1.1(8) no . . . . C3 C4 C5 N1 -2.1(7) no . . . . C3 C4 C5 C6 176.9(4) no . . . . N1 C5 C6 N2 -6.6(6) no . . . . N1 C5 C6 C7 171.2(4) no . . . . C4 C5 C6 N2 174.4(4) no . . . . C4 C5 C6 C7 -7.9(7) no . . . . N2 C6 C7 C8 1.2(7) no . . . . C5 C6 C7 C8 -176.4(4) no . . . . C6 C7 C8 C9 179.2(4) no . . . . C6 C7 C8 C27 -1.1(7) no . . . . C7 C8 C9 C10 42.8(7) no . . . . C7 C8 C9 C26 -139.9(5) no . . . . C7 C8 C27 C28 -0.7(7) no . . . . C9 C8 C27 C28 179.0(4) no . . . . C27 C8 C9 C10 -136.9(5) no . . . . C27 C8 C9 C26 40.5(7) no . . . . C8 C9 C10 C11 171.9(4) no . . . . C8 C9 C26 C25 -174.6(4) no . . . . C10 C9 C26 C25 2.8(7) no . . . . C26 C9 C10 C11 -5.4(7) no . . . . C9 C10 C11 C12 3.3(8) no . . . . C10 C11 C12 C13 -175.5(4) no . . . . C10 C11 C12 C25 1.4(7) no . . . . C11 C12 C13 C14 -28.1(7) no . . . . C11 C12 C13 C24 150.9(5) no . . . . C11 C12 C25 C26 -4.1(7) no . . . . C13 C12 C25 C26 172.8(4) no . . . . C25 C12 C13 C14 155.1(4) no . . . . C25 C12 C13 C24 -25.9(7) no . . . . C12 C13 C14 C15 176.3(4) no . . . . C12 C13 C24 C23 -175.8(4) no . . . . C14 C13 C24 C23 3.2(7) no . . . . C24 C13 C14 C15 -2.8(7) no . . . . C13 C14 C15 C16 -0.4(7) no . . . . C14 C15 C16 C17 -176.6(4) no . . . . C14 C15 C16 C23 3.2(7) no . . . . C15 C16 C17 C18 -22.1(7) no . . . . C15 C16 C17 C22 157.4(4) no . . . . C15 C16 C23 C24 -2.7(7) no . . . . C17 C16 C23 C24 177.1(4) no . . . . C23 C16 C17 C18 158.1(4) no . . . . C23 C16 C17 C22 -22.4(7) no . . . . C16 C17 C18 C19 179.7(4) no . . . . C16 C17 C22 C21 179.9(4) no . . . . C18 C17 C22 C21 -0.6(7) no . . . . C22 C17 C18 C19 0.2(7) no . . . . C17 C18 C19 C20 -0.2(9) no . . . . C18 C19 C20 C21 0.6(9) no . . . . C19 C20 C21 C22 -0.9(8) no . . . . C20 C21 C22 C17 1.0(8) no . . . . C16 C23 C24 C13 -0.5(8) no . . . . C12 C25 C26 C9 2.0(7) no . . . . C8 C27 C28 N2 2.4(7) no . . . . C8 C27 C28 C29 -178.7(4) no . . . . N2 C28 C29 N3 0.4(6) no . . . . N2 C28 C29 C30 -179.8(4) no . . . . C27 C28 C29 N3 -178.6(4) no . . . . C27 C28 C29 C30 1.2(7) no . . . . N3 C29 C30 C31 -0.2(7) no . . . . C28 C29 C30 C31 -180.0(4) no . . . . C29 C30 C31 C32 1.2(7) no . . . . C30 C31 C32 C33 -1.6(7) no . . . . C31 C32 C33 N3 1.2(7) no . . . . N4 C34 C35 C36 0.0(7) no . . . . C34 C35 C36 C37 -2.3(7) no . . . . C35 C36 C37 C38 2.8(8) no . . . . C36 C37 C38 N4 -1.2(8) no . . . . C36 C37 C38 C39 178.1(4) no . . . . N4 C38 C39 N5 -5.6(6) no . . . . N4 C38 C39 C40 171.4(4) no . . . . C37 C38 C39 N5 174.9(5) no . . . . C37 C38 C39 C40 -8.0(7) no . . . . N5 C39 C40 C41 0.1(7) no . . . . C38 C39 C40 C41 -176.8(4) no . . . . C39 C40 C41 C42 173.4(5) no . . . . C39 C40 C41 C60 -1.0(8) no . . . . C40 C41 C42 C43 25.3(8) no . . . . C40 C41 C42 C59 -149.2(5) no . . . . C40 C41 C60 C61 1.1(8) no . . . . C42 C41 C60 C61 -173.1(5) no . . . . C60 C41 C42 C43 -160.4(5) no . . . . C60 C41 C42 C59 25.1(9) no . . . . C41 C42 C43 C44 -174.3(5) no . . . . C41 C42 C59 C58 176.0(5) no . . . . C43 C42 C59 C58 1.3(9) no . . . . C59 C42 C43 C44 0.4(9) no . . . . C42 C43 C44 C45 0.2(10) no . . . . C43 C44 C45 C46 176.1(6) no . . . . C43 C44 C45 C58 -2.3(9) no . . . . C44 C45 C46 C47 -50.3(8) no . . . . C44 C45 C46 C57 130.8(6) no . . . . C44 C45 C58 C59 3.9(8) no . . . . C46 C45 C58 C59 -174.4(5) no . . . . C58 C45 C46 C47 128.0(5) no . . . . C58 C45 C46 C57 -50.9(7) no . . . . C45 C46 C47 C48 179.4(5) no . . . . C45 C46 C57 C56 -178.0(4) no . . . . C47 C46 C57 C56 3.1(7) no . . . . C57 C46 C47 C48 -1.7(8) no . . . . C46 C47 C48 C49 -0.7(9) no . . . . C47 C48 C49 C50 -177.9(5) no . . . . C47 C48 C49 C56 1.7(8) no . . . . C48 C49 C50 C51 -36.3(8) no . . . . C48 C49 C50 C55 143.4(5) no . . . . C48 C49 C56 C57 -0.3(7) no . . . . C50 C49 C56 C57 179.3(5) no . . . . C56 C49 C50 C51 144.1(5) no . . . . C56 C49 C50 C55 -36.2(8) no . . . . C49 C50 C51 C52 178.7(5) no . . . . C49 C50 C55 C54 -177.2(5) no . . . . C51 C50 C55 C54 2.5(9) no . . . . C55 C50 C51 C52 -1.0(9) no . . . . C50 C51 C52 C53 -3.1(14) no . . . . C51 C52 C53 C54 5.3(16) no . . . . C52 C53 C54 C55 -3.6(13) no . . . . C53 C54 C55 C50 -0.3(10) no . . . . C49 C56 C57 C46 -2.1(7) no . . . . C45 C58 C59 C42 -3.5(9) no . . . . C41 C60 C61 N5 -0.3(8) no . . . . C41 C60 C61 C62 174.9(5) no . . . . N5 C61 C62 N6 2.3(6) no . . . . N5 C61 C62 C63 -176.8(4) no . . . . C60 C61 C62 N6 -173.2(5) no . . . . C60 C61 C62 C63 7.7(8) no . . . . N6 C62 C63 C64 1.5(7) no . . . . C61 C62 C63 C64 -179.4(4) no . . . . C62 C63 C64 C65 1.1(7) no . . . . C63 C64 C65 C66 -2.0(8) no . . . . C64 C65 C66 N6 0.2(8) no . . . . 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 O14 C68 2.775(10) no . . O14 C69 3.560(8) no . . N1 C3 2.733(7) no . . N2 C8 2.742(7) no . . N2 C66 3.506(7) no . . N3 C31 2.744(6) no . . N3 C34 3.521(6) no . . N4 C33 3.529(6) no . . N4 C36 2.763(7) no . . N5 C1 3.471(7) no . . N5 C41 2.750(8) no . . N6 C64 2.745(7) no . . C1 C4 2.690(8) no . . C2 C5 2.726(8) no . . C4 C7 3.047(7) no . . C6 C27 2.723(7) no . . C7 C10 3.062(8) no . . C7 C28 2.728(7) no . . C9 C12 2.803(8) no . . C10 C25 2.753(7) no . . C11 C14 2.999(8) no . . C11 C26 2.759(7) no . . C13 C16 2.856(8) no . . C14 C23 2.739(7) no . . C15 C18 2.964(8) no . . C15 C24 2.739(7) no . . C17 C20 2.810(8) no . . C18 C21 2.773(7) no . . C19 C22 2.731(8) no . . C22 C23 2.954(8) no . . C24 C25 2.958(8) no . . C26 C27 2.948(8) no . . C27 C30 3.005(7) no . . C28 C33 3.594(7) no . . C29 C32 2.707(7) no . . C30 C33 2.698(8) no . . C34 C37 2.707(7) no . . C35 C38 2.718(8) no . . C37 C40 3.002(7) no . . C39 C60 2.702(7) no . . C40 C43 2.910(9) no . . C40 C61 2.739(7) no . . C42 C45 2.815(9) no . . C43 C58 2.742(7) no . . C44 C47 3.071(10) no . . C44 C59 2.732(8) no . . C46 C49 2.796(8) no . . C47 C56 2.744(9) no . . C48 C51 2.927(13) no . . C48 C57 2.736(8) no . . C50 C53 2.736(12) no . . C51 C54 2.724(15) no . . C52 C55 2.71(2) no . . C55 C56 3.000(8) no . . C57 C58 3.112(8) no . . C59 C60 2.979(8) no . . C60 C63 3.013(7) no . . C62 C65 2.732(8) no . . C63 C66 2.698(8) no . . Cl2 O5 3.55(3) no . 3_676 Cl2 O6 3.43(5) no . 3_666 Cl2 C40 3.590(10) no . . O1 C6 3.441(8) no . . O1 C7 3.506(8) no . . O1 C65 3.518(8) no . . O1 C66 3.143(8) no . . O1 C69 3.586(9) no . . O2 C7 3.530(8) no . . O2 C10 3.426(8) no . . O2 C51 3.394(12) no . 3_676 O2 C53 3.446(12) no . 5_455 O3 C4 3.314(7) no . . O3 C15 3.369(7) no . 7_576 O3 C34 3.275(7) no . 1_565 O3 C35 3.305(7) no . 1_565 O3 C48 3.400(8) no . 3_676 O4 C27 3.057(8) no . 1_565 O4 C28 3.234(8) no . 1_565 O5 Cl2 3.55(3) no . 3_676 O5 O5 3.196(19) no . 3_676 O5 O7 2.40(4) no . 3_676 O5 C1 3.268(11) no . . O5 C40 3.563(18) no . . O5 C41 3.294(14) no . . O5 C60 3.371(11) no . . O6 Cl2 3.43(5) no . 3_666 O6 O6 2.48(5) no . 3_666 O6 O8 3.48(5) no . 3_666 O6 C19 3.58(3) no . 7_566 O6 C37 3.16(4) no . . O6 C38 3.28(3) no . . O6 C39 3.27(3) no . . O6 C40 3.00(2) no . . O7 O5 2.40(4) no . 3_676 O7 O9 3.57(3) no . . O7 C36 3.341(18) no . 3_666 O7 C37 3.42(3) no . 3_666 O8 O6 3.48(5) no . 3_666 O8 C36 3.377(19) no . 3_666 O8 C42 3.48(2) no . . O9 O7 3.57(3) no . . O9 C20 3.414(9) no . 7_566 O9 C21 3.278(10) no . 7_566 O9 C37 3.508(10) no . 3_666 O9 C40 3.539(11) no . 3_666 O10 C59 3.352(7) no . 3_676 O10 C59 3.352(7) no . 4_575 O10 C60 3.386(7) no . 3_676 O10 C60 3.386(7) no . 4_575 O10 C63 3.599(6) no . 3_676 O10 C63 3.599(6) no . 4_575 O11 C40 3.376(8) no . 4_565 O11 C43 3.379(8) no . 3_666 O11 C63 3.395(8) no . 4_575 O11 C64 3.585(9) no . 4_575 O14 C27 3.357(7) no . 6_555 O14 C30 3.228(7) no . 6_555 O14 C54 3.488(11) no . 2_655 O14 C69 3.529(9) no . 6_545 N1 C18 3.374(7) no . 7_566 N6 C57 3.426(6) no . 2_655 C1 O5 3.268(11) no . . C1 C18 3.522(8) no . 7_566 C1 C19 3.422(8) no . 7_566 C3 C46 3.569(8) no . 3_676 C3 C47 3.442(9) no . 3_676 C4 O3 3.314(7) no . . C4 C16 3.472(7) no . 7_566 C4 C17 3.479(7) no . 7_566 C4 C23 3.564(8) no . 7_566 C5 C18 3.487(7) no . 7_566 C6 O1 3.441(8) no . . C7 O1 3.506(8) no . . C7 O2 3.530(8) no . . C7 C14 3.449(7) no . 7_566 C7 C15 3.440(7) no . 7_566 C8 C68 3.539(9) no . . C10 O2 3.426(8) no . . C10 C68 3.533(10) no . . C14 C7 3.449(7) no . 7_566 C15 O3 3.369(7) no . 7_576 C15 C7 3.440(7) no . 7_566 C15 C48 3.463(8) no . 5_455 C16 C4 3.472(7) no . 7_566 C17 C4 3.479(7) no . 7_566 C18 N1 3.374(7) no . 7_566 C18 C1 3.522(8) no . 7_566 C18 C5 3.487(7) no . 7_566 C18 C34 3.516(7) no . 7_566 C19 O6 3.58(3) no . 7_566 C19 C1 3.422(8) no . 7_566 C20 O9 3.414(9) no . 7_566 C20 C44 3.567(8) no . 5_455 C21 O9 3.278(10) no . 7_566 C21 C44 3.595(8) no . 5_455 C23 C4 3.564(8) no . 7_566 C23 C56 3.502(7) no . 5_445 C25 C52 3.502(13) no . 5_445 C25 C53 3.438(12) no . 5_445 C26 C53 3.493(12) no . 5_445 C26 C67 3.469(8) no . 6_545 C27 O4 3.057(8) no . 1_545 C27 O14 3.357(7) no . 6_545 C27 C68 3.600(10) no . . C28 O4 3.234(8) no . 1_545 C30 O14 3.228(7) no . 6_545 C30 C55 3.590(9) no . 2_655 C30 C69 3.500(9) no . 1_545 C31 C49 3.526(7) no . 2_655 C31 C69 3.513(9) no . 1_545 C32 C46 3.541(7) no . 2_655 C32 C47 3.293(8) no . 2_655 C32 C48 3.310(8) no . 2_655 C32 C49 3.570(7) no . 2_655 C33 C46 3.310(7) no . 2_655 C33 C57 3.386(7) no . 2_655 C34 O3 3.275(7) no . 1_545 C34 C18 3.516(7) no . 7_566 C35 O3 3.305(7) no . 1_545 C35 C65 3.409(8) no . 1_545 C36 O7 3.341(18) no . 3_666 C36 O8 3.377(19) no . 3_666 C36 C63 3.545(8) no . 1_545 C36 C64 3.519(8) no . 1_545 C37 O6 3.16(4) no . . C37 O7 3.42(3) no . 3_666 C37 O9 3.508(10) no . 3_666 C37 C64 3.598(8) no . 1_545 C38 O6 3.28(3) no . . C39 O6 3.27(3) no . . C40 Cl2 3.590(10) no . . C40 O5 3.563(18) no . . C40 O6 3.00(2) no . . C40 O9 3.539(11) no . 3_666 C40 O11 3.376(8) no . 4_564 C41 O5 3.294(14) no . . C42 O8 3.48(2) no . . C43 O11 3.379(8) no . 3_666 C44 C20 3.567(8) no . 5_545 C44 C21 3.595(8) no . 5_545 C46 C3 3.569(8) no . 3_676 C46 C32 3.541(7) no . 2_655 C46 C33 3.310(7) no . 2_655 C47 C3 3.442(9) no . 3_676 C47 C32 3.293(8) no . 2_655 C48 O3 3.400(8) no . 3_676 C48 C15 3.463(8) no . 5_545 C48 C32 3.310(8) no . 2_655 C49 C31 3.526(7) no . 2_655 C49 C32 3.570(7) no . 2_655 C51 O2 3.394(12) no . 3_676 C52 C25 3.502(13) no . 5_555 C53 O2 3.446(12) no . 5_545 C53 C25 3.438(12) no . 5_555 C53 C26 3.493(12) no . 5_555 C54 O14 3.488(11) no . 2_655 C54 C67 3.548(12) no . 5_545 C55 C30 3.590(9) no . 2_655 C56 C23 3.502(7) no . 5_555 C57 N6 3.426(6) no . 2_655 C57 C33 3.386(7) no . 2_655 C57 C66 3.507(7) no . 2_655 C58 C63 3.526(8) no . 2_655 C59 O10 3.352(7) no . 3_676 C59 C60 3.560(8) no . 2_655 C60 O5 3.371(11) no . . C60 O10 3.386(7) no . 3_676 C60 C59 3.560(8) no . 2_655 C63 O10 3.599(6) no . 3_676 C63 O11 3.395(8) no . 4_574 C63 C36 3.545(8) no . 1_565 C63 C58 3.526(8) no . 2_655 C64 O11 3.585(9) no . 4_574 C64 C36 3.519(8) no . 1_565 C64 C37 3.598(8) no . 1_565 C65 O1 3.518(8) no . . C65 C35 3.409(8) no . 1_565 C66 O1 3.143(8) no . . C66 C57 3.507(7) no . 2_655 C67 C26 3.469(8) no . 6_555 C67 C54 3.548(12) no . 5_455 C68 C8 3.539(9) no . . C68 C10 3.533(10) no . . C68 C27 3.600(10) no . . C69 O1 3.586(9) no . . C69 O14 3.529(9) no . 6_555 C69 C30 3.500(9) no . 1_565 C69 C31 3.513(9) no . 1_565 Zn1 H1 3.1650(7) no . . Zn1 H23 3.1637(7) no . . Zn1 H24 3.2086(7) no . . Zn1 H46 3.2431(7) no . . O14 H48A 2.727(5) no . . O14 H50C 2.760(5) no . . N1 H2 3.218(4) no . . N1 H4 3.221(5) no . . N2 H5 3.198(5) no . . N2 H19 3.212(4) no . . N2 H24 3.238(4) no . . N2 H46 2.974(4) no . . N3 H20 3.224(4) no . . N3 H22 3.189(4) no . . N3 H24 3.394(4) no . . N4 H23 3.404(4) no . . N4 H25 3.198(4) no . . N4 H27 3.233(4) no . . N5 H1 2.935(4) no . . N5 H23 3.121(4) no . . N5 H28 3.207(5) no . . N5 H42 3.197(5) no . . N6 H43 3.226(5) no . . N6 H45 3.217(4) no . . C1 H3 3.188(6) no . . C2 H4 3.245(6) no . . C3 H1 3.199(7) no . . C4 H2 3.233(6) no . . C4 H5 2.805(6) no . . C5 H1 3.149(5) no . . C5 H3 3.217(5) no . . C5 H5 2.759(6) no . . C5 H46 3.532(5) no . . C6 H4 2.722(5) no . . C6 H46 3.257(5) no . . C7 H4 2.789(5) no . . C7 H6 2.832(5) no . . C7 H19 3.257(5) no . . C8 H6 2.651(5) no . . C8 H18 2.625(5) no . . C9 H5 2.679(6) no . . C9 H7 3.232(6) no . . C9 H17 3.224(6) no . . C9 H19 2.622(6) no . . C10 H5 2.863(5) no . . C10 H18 3.234(5) no . . C11 H8 2.749(6) no . . C11 H17 3.219(5) no . . C12 H6 3.261(5) no . . C12 H8 2.669(5) no . . C12 H16 2.641(5) no . . C12 H18 3.244(5) no . . C13 H7 2.659(5) no . . C13 H9 3.256(5) no . . C13 H15 3.257(5) no . . C13 H17 2.633(5) no . . C14 H7 2.729(5) no . . C14 H16 3.218(5) no . . C15 H10 2.665(6) no . . C15 H15 3.227(5) no . . C16 H8 3.263(5) no . . C16 H10 2.629(5) no . . C16 H14 2.649(5) no . . C16 H16 3.249(5) no . . C17 H9 2.675(5) no . . C17 H11 3.227(5) no . . C17 H13 3.280(5) no . . C17 H15 2.658(5) no . . C18 H9 2.683(5) no . . C18 H12 3.263(5) no . . C18 H14 3.225(5) no . . C19 H13 3.229(6) no . . C20 H10 3.233(5) no . . C20 H14 3.239(6) no . . C21 H11 3.236(6) no . . C22 H10 3.211(5) no . . C22 H12 3.256(6) no . . C22 H15 2.675(6) no . . C23 H9 3.219(5) no . . C23 H14 2.661(6) no . . C24 H8 3.223(5) no . . C24 H17 2.683(6) no . . C25 H7 3.236(5) no . . C25 H16 2.651(5) no . . C26 H6 3.247(5) no . . C26 H19 2.695(6) no . . C27 H5 3.239(5) no . . C27 H18 2.735(5) no . . C27 H20 2.732(5) no . . C28 H20 2.699(5) no . . C28 H24 3.462(5) no . . C28 H46 3.525(5) no . . C29 H19 2.722(6) no . . C29 H21 3.226(5) no . . C29 H23 3.129(6) no . . C29 H24 3.546(5) no . . C30 H19 2.733(5) no . . C30 H22 3.227(6) no . . C31 H23 3.212(6) no . . C32 H20 3.232(6) no . . C33 H21 3.212(5) no . . C34 H26 3.211(5) no . . C35 H27 3.236(6) no . . C36 H24 3.204(6) no . . C37 H25 3.219(6) no . . C37 H28 2.721(6) no . . C38 H23 3.597(5) no . . C38 H24 3.139(6) no . . C38 H26 3.235(5) no . . C38 H28 2.703(6) no . . C39 H1 3.282(5) no . . C39 H23 3.501(5) no . . C39 H27 2.720(5) no . . C40 H27 2.727(5) no . . C40 H29 2.636(6) no . . C40 H42 3.229(5) no . . C41 H29 2.638(6) no . . C41 H41 2.663(5) no . . C42 H28 2.639(6) no . . C42 H30 3.227(6) no . . C42 H40 3.253(6) no . . C42 H42 2.660(6) no . . C43 H28 2.626(7) no . . C43 H41 3.232(5) no . . C44 H31 2.858(7) no . . C44 H40 3.222(5) no . . C45 H29 3.247(6) no . . C45 H31 2.618(6) no . . C45 H39 2.651(6) no . . C45 H41 3.245(6) no . . C46 H30 2.656(5) no . . C46 H32 3.212(5) no . . C46 H38 3.228(6) no . . C46 H40 2.662(6) no . . C47 H30 2.898(7) no . . C47 H39 3.220(6) no . . C48 H33 2.631(8) no . . C48 H38 3.225(6) no . . C49 H31 3.245(6) no . . C49 H33 2.586(5) no . . C49 H37 2.581(6) no . . C49 H39 3.250(6) no . . C50 H32 2.617(7) no . . C50 H34 3.204(7) no . . C50 H36 3.269(7) no . . C50 H38 2.687(7) no . . C51 H32 2.661(9) no . . C51 H35 3.080(10) no . . C51 H37 3.182(9) no . . C52 H36 3.21(2) no . . C53 H33 3.196(15) no . . C53 H37 3.266(16) no . . C54 H34 3.303(12) no . . C55 H33 3.226(9) no . . C55 H35 3.274(7) no . . C55 H38 2.787(6) no . . C56 H32 3.222(5) no . . C56 H37 2.731(6) no . . C57 H31 3.215(5) no . . C57 H40 2.907(5) no . . C58 H30 3.226(5) no . . C58 H39 2.920(6) no . . C59 H29 3.237(5) no . . C59 H42 2.717(6) no . . C60 H28 3.238(5) no . . C60 H41 2.683(6) no . . C60 H43 2.732(5) no . . C61 H1 3.270(5) no . . C61 H43 2.693(5) no . . C62 H42 2.706(6) no . . C62 H44 3.224(5) no . . C62 H46 3.152(6) no . . C63 H42 2.743(6) no . . C63 H45 3.226(6) no . . C64 H46 3.199(6) no . . C65 H43 3.230(7) no . . C66 H44 3.198(5) no . . C67 H48A 2.636(6) no . . C67 H49B 3.166(6) no . . C67 H50C 2.632(6) no . . C67 H51A 2.661(7) no . . C67 H52B 3.186(7) no . . C67 H53C 2.665(7) no . . C68 H47 3.253(8) no . . C68 H51A 3.080(9) no . . C68 H52B 2.466(9) no . . C68 H53C 3.092(9) no . . C69 H47 2.553(7) no . . C69 H48A 3.068(7) no . . C69 H49B 2.439(7) no . . C69 H50C 3.057(8) no . . H1 H2 2.3162(3) no . . H2 H3 2.3160(4) no . . H3 H4 2.3263(4) no . . H4 H5 2.2823(3) no . . H5 H6 2.4734(4) no . . H6 H7 2.3049(5) no . . H7 H8 2.2805(4) no . . H8 H9 2.2801(5) no . . H9 H10 2.1650(4) no . . H10 H11 2.2717(5) no . . H11 H12 2.3503(3) no . . H12 H13 2.3364(3) no . . H13 H14 2.3127(5) no . . H14 H15 2.1683(4) no . . H15 H16 2.2697(5) no . . H16 H17 2.1848(4) no . . H17 H18 2.2731(4) no . . H18 H19 2.3616(3) no . . H19 H20 2.1890(3) no . . H20 H21 2.3266(3) no . . H21 H22 2.3425(5) no . . H22 H23 2.3033(3) no . . H24 H25 2.2815(4) no . . H25 H26 2.3114(4) no . . H26 H27 2.3526(3) no . . H27 H28 2.1816(3) no . . H28 H29 2.1441(4) no . . H29 H30 2.2781(5) no . . H30 H31 2.5978(4) no . . H31 H32 2.2786(5) no . . H32 H33 2.1900(3) no . . H33 H34 2.2270(4) no . . H34 H35 2.2523(3) no . . H35 H36 2.4603(4) no . . H36 H37 2.3954(5) no . . H37 H38 2.3540(4) no . . H38 H39 2.2930(5) no . . H39 H40 2.6051(4) no . . H40 H41 2.2881(5) no . . H41 H42 2.2183(4) no . . H42 H43 2.1955(3) no . . H43 H44 2.3289(3) no . . H44 H45 2.3148(4) no . . H45 H46 2.3187(4) no . . H47 H48A 3.5362(4) no . . H47 H50C 3.5143(5) no . . H47 H51A 2.5871(4) no . . H47 H52B 3.4696(6) no . . H47 H53C 2.6053(5) no . . H48A H52B 3.1377(4) no . . H48A H53C 3.5076(4) no . . H49B H51A 3.1181(5) no . . H49B H52B 2.0994(3) no . . H49B H53C 3.1297(4) no . . H50C H51A 3.4724(4) no . . H50C H52B 3.1258(4) no . . Cl1 H4 3.5609(12) no . . Cl1 H9 3.3592(13) no . 7_576 Cl1 H24 3.0574(12) no . 1_565 Cl1 H25 3.4694(12) no . 1_565 Cl1 H33 3.3531(14) no . 3_676 Cl1 H35 3.5170(12) no . 5_455 Cl1 H49B 3.4593(12) no . . Cl1 H52B 3.4755(14) no . . Cl2 H1 3.239(8) no . . Cl2 H12 3.448(9) no . 7_566 Cl2 H26 3.449(7) no . 3_666 Cl2 H28 3.586(11) no . . Cl3 H13 3.5096(5) no . 7_566 Cl3 H13 3.5096(5) no . 8_565 Cl3 H29 3.2588(15) no . 3_666 Cl3 H29 3.2588(15) no . 4_565 Cl3 H42 3.5957(18) no . 3_676 Cl3 H42 3.5957(18) no . 4_575 Cl3 H43 3.1033(11) no . 3_676 Cl3 H43 3.1033(11) no . 4_575 O1 H5 3.559(6) no . . O1 H24 3.242(6) no . 1_565 O1 H25 3.138(5) no . 1_565 O1 H45 3.216(6) no . . O1 H46 2.470(6) no . . O1 H49B 2.726(5) no . . O1 H52B 2.699(5) no . . O2 H4 3.572(6) no . . O2 H5 3.098(7) no . . O2 H6 2.515(6) no . . O2 H33 2.567(8) no . 3_676 O2 H34 3.136(7) no . 3_676 O2 H35 2.551(6) no . 5_455 O2 H49B 3.188(7) no . . O2 H50C 3.465(7) no . . O3 H4 2.901(5) no . . O3 H8 3.596(5) no . 7_576 O3 H9 2.496(5) no . 7_576 O3 H10 3.335(5) no . 7_576 O3 H24 2.630(5) no . 1_565 O3 H25 2.724(5) no . 1_565 O3 H31 3.588(4) no . 3_676 O3 H32 2.749(4) no . 3_676 O3 H33 3.062(5) no . 3_676 O4 H8 3.346(7) no . 7_576 O4 H9 3.205(7) no . 7_576 O4 H18 3.140(7) no . 1_565 O4 H19 3.054(6) no . 1_565 O4 H24 2.857(8) no . 1_565 O4 H35 3.416(8) no . 5_455 O4 H52B 3.368(7) no . . O5 H1 2.434(10) no . . O5 H2 3.274(11) no . . O5 H26 3.426(17) no . 1_565 O5 H41 3.473(11) no . . O6 H1 3.56(5) no . . O6 H11 2.93(3) no . 7_566 O6 H12 3.44(4) no . 5_545 O6 H12 3.21(3) no . 7_566 O6 H27 2.97(4) no . . O6 H28 2.719(19) no . . O7 H2 3.395(18) no . . O7 H12 2.95(3) no . 7_566 O7 H26 2.735(15) no . 3_666 O7 H27 2.88(3) no . 3_666 O7 H41 3.60(3) no . 3_676 O8 H2 2.98(2) no . 3_676 O8 H11 3.27(2) no . 5_545 O8 H26 3.015(19) no . 3_666 O8 H28 3.517(19) no . . O9 H12 2.861(8) no . 7_566 O9 H13 2.603(8) no . 7_566 O9 H27 2.646(9) no . 3_666 O9 H28 2.766(10) no . 3_666 O9 H29 2.676(10) no . 3_666 O9 H41 3.041(10) no . 3_676 O9 H42 3.505(10) no . 3_676 O9 H43 3.335(9) no . 3_676 O10 H41 2.685(4) no . 3_676 O10 H41 2.685(4) no . 4_575 O10 H42 2.458(5) no . 3_676 O10 H42 2.458(5) no . 4_575 O10 H43 2.6554(7) no . 3_676 O10 H43 2.6554(7) no . 4_575 O11 H13 3.027(7) no . 7_566 O11 H27 3.175(7) no . 4_565 O11 H28 3.087(6) no . 4_565 O11 H29 2.659(6) no . 3_666 O11 H29 3.377(6) no . 4_565 O11 H43 2.699(6) no . 4_575 O11 H44 3.072(7) no . 4_575 O14 H18 3.258(5) no . 6_555 O14 H19 2.416(5) no . 6_555 O14 H20 2.289(5) no . 6_555 O14 H36 2.731(6) no . 2_655 O14 H36 3.258(6) no . 5_455 O14 H51A 2.571(6) no . 6_545 N1 H10 3.221(4) no . 7_566 N1 H25 3.581(4) no . 1_565 N3 H45 3.561(4) no . 1_545 N4 H10 3.237(4) no . 7_566 N4 H11 3.164(4) no . 7_566 N6 H39 2.695(4) no . 2_655 N7 H36 3.463(5) no . 2_655 N7 H36 2.944(5) no . 5_455 N7 H37 3.504(5) no . 2_655 C1 H11 3.556(5) no . 7_566 C1 H25 3.467(5) no . 1_565 C1 H26 3.179(6) no . 1_565 C2 H25 3.251(6) no . 1_565 C2 H26 3.139(6) no . 1_565 C3 H25 3.076(6) no . 1_565 C3 H31 3.508(6) no . 3_676 C3 H40 3.498(6) no . 3_676 C4 H15 3.503(6) no . 7_566 C4 H25 3.174(5) no . 1_565 C5 H10 3.312(5) no . 7_566 C5 H25 3.443(5) no . 1_565 C6 H10 3.595(5) no . 7_566 C7 H49B 3.516(5) no . . C8 H8 3.492(5) no . 7_566 C8 H48A 3.350(5) no . . C8 H49B 3.157(5) no . . C8 H50C 3.549(5) no . . C9 H8 3.403(5) no . 7_566 C9 H47 3.256(5) no . 6_545 C9 H48A 3.449(5) no . . C9 H49B 3.552(5) no . . C9 H50C 3.267(5) no . . C10 H34 3.524(5) no . 3_676 C10 H49B 3.520(6) no . . C10 H50C 2.882(5) no . . C11 H34 3.529(5) no . 3_676 C11 H50C 3.400(6) no . . C13 H5 3.326(5) no . 7_566 C13 H21 3.345(5) no . 6_555 C14 H5 3.274(5) no . 7_566 C14 H32 3.154(5) no . 5_455 C15 H5 3.379(5) no . 7_566 C15 H31 3.570(5) no . 5_455 C15 H32 2.699(5) no . 5_455 C16 H4 3.425(5) no . 7_566 C16 H5 3.544(5) no . 7_566 C16 H22 3.004(5) no . 6_555 C16 H31 3.561(5) no . 5_455 C16 H32 3.425(5) no . 5_455 C17 H22 3.063(5) no . 6_555 C17 H31 3.063(5) no . 5_455 C18 H24 3.428(5) no . 7_566 C18 H31 2.909(6) no . 5_455 C19 H1 3.494(6) no . 7_566 C19 H31 3.348(6) no . 5_455 C20 H29 3.254(6) no . 5_455 C20 H30 3.141(6) no . 5_455 C21 H29 3.392(6) no . 5_455 C21 H30 2.890(6) no . 5_455 C21 H40 2.907(6) no . 5_445 C21 H44 3.526(6) no . 6_545 C22 H22 2.879(6) no . 6_555 C22 H30 3.184(5) no . 5_455 C22 H40 3.102(5) no . 5_445 C22 H44 3.418(6) no . 6_545 C23 H4 3.196(6) no . 7_566 C23 H5 3.493(5) no . 7_566 C23 H21 3.333(6) no . 6_555 C23 H22 3.167(5) no . 6_555 C23 H38 3.408(5) no . 5_445 C24 H5 3.384(5) no . 7_566 C24 H21 3.153(5) no . 6_555 C24 H38 3.466(5) no . 5_445 C24 H53C 3.196(6) no . 6_545 C25 H47 3.133(5) no . 6_545 C26 H8 3.274(5) no . 7_566 C26 H35 3.464(5) no . 5_445 C26 H47 2.847(5) no . 6_545 C27 H47 3.379(5) no . 6_545 C27 H48A 3.110(5) no . . C27 H49B 3.300(5) no . . C29 H37 3.515(5) no . 2_655 C30 H37 3.098(5) no . 2_655 C30 H51A 2.880(5) no . 1_545 C30 H52B 3.469(5) no . 1_545 C30 H53C 3.542(5) no . 1_545 C31 H37 3.590(5) no . 2_655 C31 H45 3.319(5) no . 1_545 C31 H51A 3.176(6) no . 1_545 C31 H52B 3.526(5) no . 1_545 C31 H53C 3.187(5) no . 1_545 C32 H14 3.419(5) no . 6_545 C32 H30 3.494(6) no . 2_655 C32 H31 3.568(5) no . 2_655 C32 H44 3.375(5) no . 1_545 C32 H45 3.001(5) no . 1_545 C33 H30 3.225(6) no . 2_655 C33 H44 3.164(5) no . 1_545 C33 H45 3.149(5) no . 1_545 C34 H10 2.782(5) no . 7_566 C34 H11 3.155(5) no . 7_566 C34 H45 3.423(5) no . 1_545 C35 H10 3.401(6) no . 7_566 C35 H11 3.264(5) no . 7_566 C35 H45 3.568(5) no . 1_545 C36 H11 3.356(6) no . 7_566 C37 H11 3.384(6) no . 7_566 C37 H44 3.552(6) no . 1_545 C38 H11 3.268(5) no . 7_566 C38 H44 3.570(5) no . 1_545 C42 H42 3.527(6) no . 2_655 C43 H12 3.437(6) no . 5_545 C44 H23 2.961(7) no . 2_655 C45 H3 2.971(6) no . 3_676 C45 H23 3.226(6) no . 2_655 C46 H3 2.648(5) no . 3_676 C46 H22 3.503(5) no . 2_655 C46 H23 3.074(5) no . 2_655 C47 H3 2.587(7) no . 3_676 C47 H22 3.010(6) no . 2_655 C47 H23 3.541(6) no . 2_655 C48 H3 3.297(8) no . 3_676 C48 H4 3.403(6) no . 3_676 C48 H9 3.224(6) no . 5_545 C48 H22 3.180(6) no . 2_655 C49 H15 3.318(6) no . 5_555 C49 H16 3.286(6) no . 5_555 C50 H16 3.004(6) no . 5_555 C50 H17 3.229(6) no . 5_555 C51 H7 3.324(8) no . 5_545 C51 H8 3.576(7) no . 5_545 C51 H16 3.387(7) no . 5_555 C51 H17 2.978(8) no . 5_555 C52 H7 2.865(12) no . 5_545 C52 H17 2.718(12) no . 5_555 C52 H18 3.566(15) no . 5_555 C52 H34 2.833(17) no . 7_666 C53 H6 3.592(11) no . 5_545 C53 H7 3.187(13) no . 5_545 C53 H17 2.773(11) no . 5_555 C53 H18 2.907(11) no . 5_555 C53 H34 3.266(19) no . 7_666 C53 H50C 3.287(15) no . 5_545 C54 H17 2.996(9) no . 5_555 C54 H18 3.284(8) no . 5_555 C54 H48A 3.433(11) no . 2_655 C54 H50C 3.235(7) no . 5_545 C55 H16 3.264(7) no . 5_555 C55 H17 3.214(7) no . 5_555 C55 H20 3.429(7) no . 2_655 C55 H48A 3.416(9) no . 2_655 C56 H15 2.730(5) no . 5_555 C56 H16 3.219(5) no . 5_555 C57 H3 3.368(5) no . 3_676 C57 H14 3.483(5) no . 5_555 C57 H15 3.015(5) no . 5_555 C57 H23 3.388(5) no . 2_655 C58 H2 3.441(6) no . 3_676 C58 H3 3.111(6) no . 3_676 C58 H13 3.291(5) no . 5_555 C58 H43 3.313(6) no . 2_655 C59 H42 3.230(6) no . 2_655 C59 H43 3.518(6) no . 2_655 C62 H26 3.551(5) no . 1_565 C62 H39 2.807(5) no . 2_655 C63 H26 3.545(5) no . 1_565 C63 H39 2.964(5) no . 2_655 C63 H40 3.182(5) no . 2_655 C64 H13 3.546(6) no . 6_555 C64 H14 3.140(5) no . 6_555 C64 H23 3.589(5) no . 1_565 C64 H39 3.025(5) no . 2_655 C65 H25 3.517(6) no . 1_565 C65 H39 2.961(6) no . 2_655 C66 H25 3.400(5) no . 1_565 C66 H38 3.343(5) no . 2_655 C66 H39 2.771(5) no . 2_655 C67 H18 3.361(6) no . 6_555 C67 H19 2.929(6) no . 6_555 C67 H20 3.338(7) no . 6_555 C67 H36 3.102(7) no . 2_655 C67 H36 2.840(7) no . 5_455 C67 H48A 3.222(7) no . 6_555 C68 H6 3.425(8) no . . C68 H36 3.563(8) no . 2_655 C68 H36 3.464(9) no . 5_455 C68 H37 3.442(9) no . 2_655 C68 H47 3.381(9) no . 6_545 C69 H20 3.179(7) no . 1_565 C69 H21 3.189(8) no . 1_565 C69 H36 3.439(7) no . 5_455 H1 Cl2 3.239(8) no . . H1 O5 2.434(10) no . . H1 O6 3.56(5) no . . H1 C19 3.494(6) no . 7_566 H1 H11 3.4189(5) no . 7_566 H1 H26 3.1644(6) no . 1_565 H2 O5 3.274(11) no . . H2 O7 3.395(18) no . . H2 O8 2.98(2) no . 3_676 H2 C58 3.441(6) no . 3_676 H2 H26 3.1352(4) no . 1_565 H2 H40 3.3424(6) no . 3_676 H3 C45 2.971(6) no . 3_676 H3 C46 2.648(5) no . 3_676 H3 C47 2.587(7) no . 3_676 H3 C48 3.297(8) no . 3_676 H3 C57 3.368(5) no . 3_676 H3 C58 3.111(6) no . 3_676 H3 H15 3.5634(4) no . 7_566 H3 H25 3.4139(5) no . 1_565 H3 H31 2.7045(4) no . 3_676 H3 H40 2.9296(4) no . 3_676 H4 Cl1 3.5609(12) no . . H4 O2 3.572(6) no . . H4 O3 2.901(5) no . . H4 C16 3.425(5) no . 7_566 H4 C23 3.196(6) no . 7_566 H4 C48 3.403(6) no . 3_676 H4 H15 3.1532(5) no . 7_566 H4 H25 3.5561(4) no . 1_565 H4 H32 3.4671(5) no . 3_676 H4 H33 3.3520(5) no . 3_676 H5 O1 3.559(6) no . . H5 O2 3.098(7) no . . H5 C13 3.326(5) no . 7_566 H5 C14 3.274(5) no . 7_566 H5 C15 3.379(5) no . 7_566 H5 C16 3.544(5) no . 7_566 H5 C23 3.493(5) no . 7_566 H5 C24 3.384(5) no . 7_566 H5 H33 3.5626(5) no . 3_676 H6 O2 2.515(6) no . . H6 C53 3.592(11) no . 5_455 H6 C68 3.425(8) no . . H6 H33 3.4221(4) no . 3_676 H6 H34 2.9473(4) no . 3_676 H6 H35 3.0782(5) no . 5_455 H6 H49B 3.2369(5) no . . H6 H50C 2.8065(5) no . . H7 C51 3.324(8) no . 5_455 H7 C52 2.865(12) no . 5_455 H7 C53 3.187(13) no . 5_455 H7 H33 3.5872(5) no . 5_455 H7 H34 2.9556(4) no . 3_676 H7 H34 2.8591(5) no . 5_455 H7 H35 3.2490(5) no . 5_455 H8 O3 3.596(5) no . 7_576 H8 O4 3.346(7) no . 7_576 H8 C8 3.492(5) no . 7_566 H8 C9 3.403(5) no . 7_566 H8 C26 3.274(5) no . 7_566 H8 C51 3.576(7) no . 5_455 H8 H18 3.0908(5) no . 7_566 H8 H32 3.2104(4) no . 5_455 H8 H33 3.2418(6) no . 5_455 H9 Cl1 3.3592(13) no . 7_576 H9 O3 2.496(5) no . 7_576 H9 O4 3.205(7) no . 7_576 H9 C48 3.224(6) no . 5_455 H9 H24 3.2722(5) no . 7_566 H9 H31 3.1894(4) no . 5_455 H9 H32 2.4175(3) no . 5_455 H10 O3 3.335(5) no . 7_576 H10 N1 3.221(4) no . 7_566 H10 N4 3.237(4) no . 7_566 H10 C5 3.312(5) no . 7_566 H10 C6 3.595(5) no . 7_566 H10 C34 2.782(5) no . 7_566 H10 C35 3.401(6) no . 7_566 H10 H24 2.5597(4) no . 7_566 H10 H31 3.0748(4) no . 5_455 H11 O6 2.93(3) no . 7_566 H11 O8 3.27(2) no . 5_455 H11 N4 3.164(4) no . 7_566 H11 C1 3.556(5) no . 7_566 H11 C34 3.155(5) no . 7_566 H11 C35 3.264(5) no . 7_566 H11 C36 3.356(6) no . 7_566 H11 C37 3.384(6) no . 7_566 H11 C38 3.268(5) no . 7_566 H11 H1 3.4189(5) no . 7_566 H11 H24 3.5973(5) no . 7_566 H12 Cl2 3.448(9) no . 7_566 H12 O6 3.44(4) no . 5_455 H12 O6 3.21(3) no . 7_566 H12 O7 2.95(3) no . 7_566 H12 O9 2.861(8) no . 7_566 H12 C43 3.437(6) no . 5_455 H12 H27 3.4436(7) no . 5_455 H12 H28 3.1804(4) no . 5_455 H12 H29 2.9494(4) no . 5_455 H12 H30 3.4986(4) no . 5_455 H13 Cl3 3.5096(5) no . 7_566 H13 O9 2.603(8) no . 7_566 H13 O11 3.027(7) no . 7_566 H13 C58 3.291(5) no . 5_445 H13 C64 3.546(6) no . 6_545 H13 H29 3.1962(5) no . 5_455 H13 H30 3.0889(5) no . 5_455 H13 H40 2.5020(4) no . 5_445 H13 H41 3.1420(4) no . 5_445 H13 H43 3.2150(5) no . 6_545 H13 H44 3.0628(5) no . 6_545 H14 C32 3.419(5) no . 6_555 H14 C57 3.483(5) no . 5_445 H14 C64 3.140(5) no . 6_545 H14 H22 2.6052(4) no . 6_555 H14 H30 3.5411(5) no . 5_455 H14 H39 3.1233(5) no . 5_445 H14 H40 2.8436(4) no . 5_445 H14 H44 2.8366(5) no . 6_545 H15 C4 3.503(6) no . 7_566 H15 C49 3.318(6) no . 5_445 H15 C56 2.730(5) no . 5_445 H15 C57 3.015(5) no . 5_445 H15 H3 3.5634(4) no . 7_566 H15 H4 3.1532(5) no . 7_566 H15 H22 3.2689(5) no . 6_555 H15 H38 2.7245(4) no . 5_445 H15 H39 3.1558(4) no . 5_445 H16 C49 3.286(6) no . 5_445 H16 C50 3.004(6) no . 5_445 H16 C51 3.387(7) no . 5_445 H16 C55 3.264(7) no . 5_445 H16 C56 3.219(5) no . 5_445 H16 H21 3.4337(5) no . 6_555 H16 H37 3.4972(5) no . 5_445 H16 H38 2.8639(3) no . 5_445 H16 H53C 2.6918(4) no . 6_545 H17 C50 3.229(6) no . 5_445 H17 C51 2.978(8) no . 5_445 H17 C52 2.718(12) no . 5_445 H17 C53 2.773(11) no . 5_445 H17 C54 2.996(9) no . 5_445 H17 C55 3.214(7) no . 5_445 H17 H33 3.5445(5) no . 5_445 H17 H34 3.1423(5) no . 5_445 H17 H35 3.2246(5) no . 5_445 H17 H36 3.5202(4) no . 5_445 H17 H47 3.4186(5) no . 6_545 H18 O4 3.140(7) no . 1_545 H18 O14 3.258(5) no . 6_545 H18 C52 3.566(15) no . 5_445 H18 C53 2.907(11) no . 5_445 H18 C54 3.284(8) no . 5_445 H18 C67 3.361(6) no . 6_545 H18 H8 3.0908(5) no . 7_566 H18 H35 2.7384(5) no . 5_445 H18 H36 3.2880(4) no . 5_445 H18 H47 2.9575(4) no . 6_545 H19 O4 3.054(6) no . 1_545 H19 O14 2.416(5) no . 6_545 H19 C67 2.929(6) no . 6_545 H19 H47 2.6325(5) no . 6_545 H19 H48A 2.9733(4) no . . H19 H51A 3.5901(5) no . 1_545 H20 O14 2.289(5) no . 6_545 H20 C55 3.429(7) no . 2_655 H20 C67 3.338(7) no . 6_545 H20 C69 3.179(7) no . 1_545 H20 H37 2.9891(4) no . 2_655 H20 H51A 2.3692(4) no . 1_545 H20 H52B 3.3260(6) no . 1_545 H20 H53C 3.3522(6) no . 1_545 H21 C13 3.345(5) no . 6_545 H21 C23 3.333(6) no . 6_545 H21 C24 3.153(5) no . 6_545 H21 C69 3.189(8) no . 1_545 H21 H16 3.4337(5) no . 6_545 H21 H51A 2.9242(4) no . 1_545 H21 H52B 3.4156(4) no . 1_545 H21 H53C 2.6681(4) no . 1_545 H22 C16 3.004(5) no . 6_545 H22 C17 3.063(5) no . 6_545 H22 C22 2.879(6) no . 6_545 H22 C23 3.167(5) no . 6_545 H22 C46 3.503(5) no . 2_655 H22 C47 3.010(6) no . 2_655 H22 C48 3.180(6) no . 2_655 H22 H14 2.6052(4) no . 6_545 H22 H15 3.2689(5) no . 6_545 H22 H30 3.0642(5) no . 2_655 H22 H31 3.0487(4) no . 2_655 H22 H32 3.4097(4) no . 2_655 H22 H44 3.1964(4) no . 1_545 H22 H45 3.2231(5) no . 1_545 H23 C44 2.961(7) no . 2_655 H23 C45 3.226(6) no . 2_655 H23 C46 3.074(5) no . 2_655 H23 C47 3.541(6) no . 2_655 H23 C57 3.388(5) no . 2_655 H23 C64 3.589(5) no . 1_545 H23 H30 2.4799(4) no . 2_655 H23 H44 2.8020(5) no . 1_545 H23 H45 3.4683(5) no . 1_545 H24 Cl1 3.0574(12) no . 1_545 H24 O1 3.242(6) no . 1_545 H24 O3 2.630(5) no . 1_545 H24 O4 2.857(8) no . 1_545 H24 C18 3.428(5) no . 7_566 H24 H9 3.2722(5) no . 7_566 H24 H10 2.5597(4) no . 7_566 H24 H11 3.5973(5) no . 7_566 H24 H45 3.4758(5) no . 1_545 H25 Cl1 3.4694(12) no . 1_545 H25 O1 3.138(5) no . 1_545 H25 O3 2.724(5) no . 1_545 H25 N1 3.581(4) no . 1_545 H25 C1 3.467(5) no . 1_545 H25 C2 3.251(6) no . 1_545 H25 C3 3.076(6) no . 1_545 H25 C4 3.174(5) no . 1_545 H25 C5 3.443(5) no . 1_545 H25 C65 3.517(6) no . 1_545 H25 C66 3.400(5) no . 1_545 H25 H3 3.4139(5) no . 1_545 H25 H4 3.5561(4) no . 1_545 H25 H46 3.5366(4) no . 1_545 H26 Cl2 3.449(7) no . 3_666 H26 O5 3.426(17) no . 1_545 H26 O7 2.735(15) no . 3_666 H26 O8 3.015(19) no . 3_666 H26 C1 3.179(6) no . 1_545 H26 C2 3.139(6) no . 1_545 H26 C62 3.551(5) no . 1_545 H26 C63 3.545(5) no . 1_545 H26 H1 3.1644(6) no . 1_545 H26 H2 3.1352(4) no . 1_545 H27 O6 2.97(4) no . . H27 O7 2.88(3) no . 3_666 H27 O9 2.646(9) no . 3_666 H27 O11 3.175(7) no . 4_564 H27 H12 3.4436(7) no . 5_545 H28 Cl2 3.586(11) no . . H28 O6 2.719(19) no . . H28 O8 3.517(19) no . . H28 O9 2.766(10) no . 3_666 H28 O11 3.087(6) no . 4_564 H28 H12 3.1804(4) no . 5_545 H29 Cl3 3.2588(15) no . 3_666 H29 O9 2.676(10) no . 3_666 H29 O11 2.659(6) no . 3_666 H29 O11 3.377(6) no . 4_564 H29 C20 3.254(6) no . 5_545 H29 C21 3.392(6) no . 5_545 H29 H12 2.9494(4) no . 5_545 H29 H13 3.1962(5) no . 5_545 H30 C20 3.141(6) no . 5_545 H30 C21 2.890(6) no . 5_545 H30 C22 3.184(5) no . 5_545 H30 C32 3.494(6) no . 2_655 H30 C33 3.225(6) no . 2_655 H30 H12 3.4986(4) no . 5_545 H30 H13 3.0889(5) no . 5_545 H30 H14 3.5411(5) no . 5_545 H30 H22 3.0642(5) no . 2_655 H30 H23 2.4799(4) no . 2_655 H30 H44 3.5285(5) no . 2_645 H31 O3 3.588(4) no . 3_676 H31 C3 3.508(6) no . 3_676 H31 C15 3.570(5) no . 5_545 H31 C16 3.561(5) no . 5_545 H31 C17 3.063(5) no . 5_545 H31 C18 2.909(6) no . 5_545 H31 C19 3.348(6) no . 5_545 H31 C32 3.568(5) no . 2_655 H31 H3 2.7045(4) no . 3_676 H31 H9 3.1894(4) no . 5_545 H31 H10 3.0748(4) no . 5_545 H31 H22 3.0487(4) no . 2_655 H32 O3 2.749(4) no . 3_676 H32 C14 3.154(5) no . 5_545 H32 C15 2.699(5) no . 5_545 H32 C16 3.425(5) no . 5_545 H32 H4 3.4671(5) no . 3_676 H32 H8 3.2104(4) no . 5_545 H32 H9 2.4175(3) no . 5_545 H32 H22 3.4097(4) no . 2_655 H33 Cl1 3.3531(14) no . 3_676 H33 O2 2.567(8) no . 3_676 H33 O3 3.062(5) no . 3_676 H33 H4 3.3520(5) no . 3_676 H33 H5 3.5626(5) no . 3_676 H33 H6 3.4221(4) no . 3_676 H33 H7 3.5872(5) no . 5_545 H33 H8 3.2418(6) no . 5_545 H33 H17 3.5445(5) no . 5_555 H34 O2 3.136(7) no . 3_676 H34 C10 3.524(5) no . 3_676 H34 C11 3.529(5) no . 3_676 H34 C52 2.833(17) no . 7_666 H34 C53 3.266(19) no . 7_666 H34 H6 2.9473(4) no . 3_676 H34 H7 2.9556(4) no . 3_676 H34 H7 2.8591(5) no . 5_545 H34 H17 3.1423(5) no . 5_555 H34 H34 2.0381(3) no . 7_666 H34 H35 2.8543(5) no . 7_666 H35 Cl1 3.5170(12) no . 5_545 H35 O2 2.551(6) no . 5_545 H35 O4 3.416(8) no . 5_545 H35 C26 3.464(5) no . 5_555 H35 H6 3.0782(5) no . 5_545 H35 H7 3.2490(5) no . 5_545 H35 H17 3.2246(5) no . 5_555 H35 H18 2.7384(5) no . 5_555 H35 H34 2.8543(5) no . 7_666 H35 H50C 3.0790(4) no . 5_545 H36 O14 2.731(6) no . 2_655 H36 O14 3.258(6) no . 5_545 H36 N7 3.463(5) no . 2_655 H36 N7 2.944(5) no . 5_545 H36 C67 3.102(7) no . 2_655 H36 C67 2.840(7) no . 5_545 H36 C68 3.563(8) no . 2_655 H36 C68 3.464(9) no . 5_545 H36 C69 3.439(7) no . 5_545 H36 H17 3.5202(4) no . 5_555 H36 H18 3.2880(4) no . 5_555 H36 H47 3.0234(5) no . 5_545 H36 H48A 2.8341(4) no . 2_655 H36 H50C 3.0010(5) no . 5_545 H36 H51A 2.9764(5) no . 5_545 H37 N7 3.504(5) no . 2_655 H37 C29 3.515(5) no . 2_655 H37 C30 3.098(5) no . 2_655 H37 C31 3.590(5) no . 2_655 H37 C68 3.442(9) no . 2_655 H37 H16 3.4972(5) no . 5_555 H37 H20 2.9891(4) no . 2_655 H37 H48A 2.8249(4) no . 2_655 H37 H49B 3.5872(5) no . 2_655 H37 H53C 3.5994(6) no . 2_655 H38 C23 3.408(5) no . 5_555 H38 C24 3.466(5) no . 5_555 H38 C66 3.343(5) no . 2_655 H38 H15 2.7245(4) no . 5_555 H38 H16 2.8639(3) no . 5_555 H38 H46 3.2015(5) no . 2_655 H38 H53C 3.3412(4) no . 2_655 H39 N6 2.695(4) no . 2_655 H39 C62 2.807(5) no . 2_655 H39 C63 2.964(5) no . 2_655 H39 C64 3.025(5) no . 2_655 H39 C65 2.961(6) no . 2_655 H39 C66 2.771(5) no . 2_655 H39 H14 3.1233(5) no . 5_555 H39 H15 3.1558(4) no . 5_555 H39 H43 3.5490(5) no . 2_655 H39 H45 3.5535(5) no . 2_655 H39 H46 3.2691(5) no . 2_655 H40 C3 3.498(6) no . 3_676 H40 C21 2.907(6) no . 5_555 H40 C22 3.102(5) no . 5_555 H40 C63 3.182(5) no . 2_655 H40 H2 3.3424(6) no . 3_676 H40 H3 2.9296(4) no . 3_676 H40 H13 2.5020(4) no . 5_555 H40 H14 2.8436(4) no . 5_555 H40 H43 3.0228(5) no . 2_655 H41 O5 3.473(11) no . . H41 O7 3.60(3) no . 3_676 H41 O9 3.041(10) no . 3_676 H41 O10 2.685(4) no . 3_676 H41 H13 3.1420(4) no . 5_555 H41 H42 3.2407(6) no . 2_655 H41 H43 3.3866(5) no . 2_655 H42 Cl3 3.5957(18) no . 3_676 H42 O9 3.505(10) no . 3_676 H42 O10 2.458(5) no . 3_676 H42 C42 3.527(6) no . 2_655 H42 C59 3.230(6) no . 2_655 H42 H41 3.2407(6) no . 2_655 H42 H42 3.2917(5) no . 2_655 H43 Cl3 3.1033(11) no . 3_676 H43 O9 3.335(9) no . 3_676 H43 O10 2.6554(7) no . 3_676 H43 O11 2.699(6) no . 4_574 H43 C58 3.313(6) no . 2_655 H43 C59 3.518(6) no . 2_655 H43 H13 3.2150(5) no . 6_555 H43 H39 3.5490(5) no . 2_655 H43 H40 3.0228(5) no . 2_655 H43 H41 3.3866(5) no . 2_655 H44 O11 3.072(7) no . 4_574 H44 C21 3.526(6) no . 6_555 H44 C22 3.418(6) no . 6_555 H44 C32 3.375(5) no . 1_565 H44 C33 3.164(5) no . 1_565 H44 C37 3.552(6) no . 1_565 H44 C38 3.570(5) no . 1_565 H44 H13 3.0628(5) no . 6_555 H44 H14 2.8366(5) no . 6_555 H44 H22 3.1964(4) no . 1_565 H44 H23 2.8020(5) no . 1_565 H44 H30 3.5285(5) no . 2_665 H45 O1 3.216(6) no . . H45 N3 3.561(4) no . 1_565 H45 C31 3.319(5) no . 1_565 H45 C32 3.001(5) no . 1_565 H45 C33 3.149(5) no . 1_565 H45 C34 3.423(5) no . 1_565 H45 C35 3.568(5) no . 1_565 H45 H22 3.2231(5) no . 1_565 H45 H23 3.4683(5) no . 1_565 H45 H24 3.4758(5) no . 1_565 H45 H39 3.5535(5) no . 2_655 H45 H52B 3.1323(6) no . . H46 O1 2.470(6) no . . H46 H25 3.5366(4) no . 1_565 H46 H38 3.2015(5) no . 2_655 H46 H39 3.2691(5) no . 2_655 H46 H49B 3.4019(7) no . . H46 H52B 3.1597(5) no . . H47 C9 3.256(5) no . 6_555 H47 C25 3.133(5) no . 6_555 H47 C26 2.847(5) no . 6_555 H47 C27 3.379(5) no . 6_555 H47 C68 3.381(9) no . 6_555 H47 H17 3.4186(5) no . 6_555 H47 H18 2.9575(4) no . 6_555 H47 H19 2.6325(5) no . 6_555 H47 H36 3.0234(5) no . 5_455 H47 H48A 2.5846(4) no . 6_555 H47 H50C 3.3329(5) no . 6_555 H48A C8 3.350(5) no . . H48A C9 3.449(5) no . . H48A C27 3.110(5) no . . H48A C54 3.433(11) no . 2_655 H48A C55 3.416(9) no . 2_655 H48A C67 3.222(7) no . 6_545 H48A H19 2.9733(4) no . . H48A H36 2.8341(4) no . 2_655 H48A H37 2.8249(4) no . 2_655 H48A H47 2.5846(4) no . 6_545 H49B Cl1 3.4593(12) no . . H49B O1 2.726(5) no . . H49B O2 3.188(7) no . . H49B C7 3.516(5) no . . H49B C8 3.157(5) no . . H49B C9 3.552(5) no . . H49B C10 3.520(6) no . . H49B C27 3.300(5) no . . H49B H6 3.2369(5) no . . H49B H37 3.5872(5) no . 2_655 H49B H46 3.4019(7) no . . H50C O2 3.465(7) no . . H50C C8 3.549(5) no . . H50C C9 3.267(5) no . . H50C C10 2.882(5) no . . H50C C11 3.400(6) no . . H50C C53 3.287(15) no . 5_455 H50C C54 3.235(7) no . 5_455 H50C H6 2.8065(5) no . . H50C H35 3.0790(4) no . 5_455 H50C H36 3.0010(5) no . 5_455 H50C H47 3.3329(5) no . 6_545 H51A O14 2.571(6) no . 6_555 H51A C30 2.880(5) no . 1_565 H51A C31 3.176(6) no . 1_565 H51A H19 3.5901(5) no . 1_565 H51A H20 2.3692(4) no . 1_565 H51A H21 2.9242(4) no . 1_565 H51A H36 2.9764(5) no . 5_455 H52B Cl1 3.4755(14) no . . H52B O1 2.699(5) no . . H52B O4 3.368(7) no . . H52B C30 3.469(5) no . 1_565 H52B C31 3.526(5) no . 1_565 H52B H20 3.3260(6) no . 1_565 H52B H21 3.4156(4) no . 1_565 H52B H45 3.1323(6) no . . H52B H46 3.1597(5) no . . H53C C24 3.196(6) no . 6_555 H53C C30 3.542(5) no . 1_565 H53C C31 3.187(5) no . 1_565 H53C H16 2.6918(4) no . 6_555 H53C H20 3.3522(6) no . 1_565 H53C H21 2.6681(4) no . 1_565 H53C H37 3.5994(6) no . 2_655 H53C H38 3.3412(4) no . 2_655 #============================================================================== #============================================================================== # 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 #==============================================================================