# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_130213_UO2DMF5ClO42_b_____ #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C15 H35 Cl2 N5 O15 U' _chemical_formula_moiety 'C15 H35 Cl2 N5 O15 U' _chemical_formula_weight 834.40 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_space_group_name_Hall 'C -2yc' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 +X,-Y,1/2+Z 3 1/2+X,1/2+Y,+Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 21.4665(7) _cell_length_b 13.2801(5) _cell_length_c 11.3188(4) _cell_angle_alpha 90.0000 _cell_angle_beta 112.445(1) _cell_angle_gamma 90.0000 _cell_volume 2982.30(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15804 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 203 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.461 _exptl_crystal_size_mid 0.406 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.858 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1624.00 _exptl_absorpt_coefficient_mu 5.693 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.078 _exptl_absorpt_correction_T_max 0.181 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 203 _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 13605 _diffrn_reflns_av_R_equivalents 0.0541 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _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 6288 _reflns_number_gt 5735 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1254 _refine_ls_number_restraints 12 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6288 _refine_ls_number_parameters 338 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0847P)^2^+18.3549P] 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 2.520 _refine_diff_density_min -1.100 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2879 Friedel Pairs' _refine_ls_abs_structure_Flack 0.34(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables 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) ; Cl Cl 0.1484 0.1585 ; 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) ; U U -9.6767 9.6646 ; 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 U1 U 0.92350(10) 0.558898(17) 0.16042(18) 0.02750(10) Uani 1.0 4 d . . . Cl1 Cl 1.2808(2) 0.6357(4) 0.2100(4) 0.0421(11) Uani 1.0 4 d . . . Cl2 Cl 1.0678(2) 0.1359(4) 0.1149(4) 0.0388(10) Uani 1.0 4 d . . . O1 O 0.8862(8) 0.5588(9) 0.2773(16) 0.042(4) Uani 1.0 4 d . . . O2 O 0.9632(8) 0.5583(9) 0.0505(15) 0.040(4) Uani 1.0 4 d . . . O3 O 1.0281(6) 0.6162(10) 0.3218(11) 0.038(3) Uani 1.0 4 d . . . O4 O 0.9280(11) 0.7348(5) 0.166(2) 0.054(2) Uani 1.0 4 d . . . O5 O 0.8194(7) 0.6104(10) 0.0005(13) 0.043(3) Uani 1.0 4 d . . . O6 O 0.8616(6) 0.4163(9) 0.0639(11) 0.033(3) Uani 1.0 4 d . . . O7 O 0.9921(6) 0.4115(12) 0.2656(14) 0.044(3) Uani 1.0 4 d . . . O8 O 1.2533(10) 0.6363(15) 0.0735(15) 0.072(5) Uani 1.0 4 d . . . O9 O 1.2324(10) 0.6637(14) 0.257(2) 0.079(6) Uani 1.0 4 d . . . O10 O 1.3402(9) 0.6949(14) 0.257(3) 0.092(7) Uani 1.0 4 d . . . O11 O 1.3013(13) 0.5354(15) 0.252(3) 0.095(7) Uani 1.0 4 d . . . O12 O 1.0974(9) 0.1422(19) 0.2512(17) 0.087(7) Uani 1.0 4 d . . . O13 O 1.0128(9) 0.2035(14) 0.073(2) 0.088(6) Uani 1.0 4 d . . . O14 O 1.0507(9) 0.0323(12) 0.081(2) 0.065(4) Uani 1.0 4 d . . . O15 O 1.1182(10) 0.1742(15) 0.067(2) 0.083(6) Uani 1.0 4 d . . . N1 N 1.1122(7) 0.5966(13) 0.5164(13) 0.035(4) Uani 1.0 4 d . . . N2 N 0.9303(8) 0.9019(6) 0.1706(18) 0.045(3) Uani 1.0 4 d . . . N3 N 0.7364(7) 0.5937(13) -0.1944(13) 0.035(4) Uani 1.0 4 d . . . N4 N 0.8220(7) 0.2869(11) -0.0799(15) 0.034(4) Uani 1.0 4 d . . . N5 N 1.0274(7) 0.2862(10) 0.4021(15) 0.035(4) Uani 1.0 4 d . . . C1 C 1.0497(10) 0.5976(13) 0.4406(18) 0.036(4) Uani 1.0 4 d . . . C2 C 1.1631(9) 0.6093(18) 0.460(3) 0.063(6) Uani 1.0 4 d . . . C3 C 1.1329(13) 0.5854(19) 0.6543(17) 0.062(6) Uani 1.0 4 d . . . C4 C 0.9499(7) 0.8123(9) 0.2154(12) 0.047(3) Uani 1.0 4 d . . . C5 C 0.8732(10) 0.9223(14) 0.0571(16) 0.075(5) Uani 1.0 4 d . . . C6 C 0.9544(9) 0.9890(12) 0.2586(16) 0.066(4) Uani 1.0 4 d . . . C7 C 0.7996(9) 0.6025(14) -0.1190(17) 0.036(4) Uani 1.0 4 d . . . C8 C 0.6811(9) 0.608(2) -0.1524(18) 0.055(5) Uani 1.0 4 d . . . C9 C 0.7170(9) 0.5797(17) -0.3324(13) 0.045(5) Uani 1.0 4 d . . . C10 C 0.8669(10) 0.3366(14) 0.006(2) 0.046(5) Uani 1.0 4 d . . . C11 C 0.7520(8) 0.3219(15) -0.1298(17) 0.047(5) Uani 1.0 4 d . . . C12 C 0.8335(11) 0.1916(14) -0.131(3) 0.061(6) Uani 1.0 4 d . . . C13 C 0.9775(8) 0.3341(10) 0.3081(15) 0.028(4) Uani 1.0 4 d . . . C14 C 1.0132(11) 0.1955(14) 0.458(2) 0.053(5) Uiso 1.0 4 d . . . C15 C 1.0958(8) 0.3232(13) 0.456(2) 0.057(6) Uani 1.0 4 d . . . H1A H 1.0176 0.5835 0.4761 0.0438 Uiso 1.0 4 calc R . . H2A H 1.1462 0.6557 0.3885 0.0757 Uiso 1.0 4 calc R . . H2B H 1.1723 0.5447 0.4301 0.0757 Uiso 1.0 4 calc R . . H2C H 1.2042 0.6360 0.5238 0.0757 Uiso 1.0 4 calc R . . H3A H 1.0948 0.5630 0.6735 0.0748 Uiso 1.0 4 calc R . . H3B H 1.1488 0.6497 0.6956 0.0748 Uiso 1.0 4 calc R . . H3C H 1.1688 0.5362 0.6855 0.0748 Uiso 1.0 4 calc R . . H4 H 0.9855 0.8089 0.2958 0.0563 Uiso 1.0 4 calc R . . H5A H 0.8328 0.8991 0.0674 0.0896 Uiso 1.0 4 calc R . . H5B H 0.8780 0.8875 -0.0144 0.0896 Uiso 1.0 4 calc R . . H5C H 0.8700 0.9942 0.0408 0.0896 Uiso 1.0 4 calc R . . H6A H 0.9191 1.0105 0.2866 0.0795 Uiso 1.0 4 calc R . . H6B H 0.9660 1.0441 0.2144 0.0795 Uiso 1.0 4 calc R . . H6C H 0.9939 0.9694 0.3322 0.0795 Uiso 1.0 4 calc R . . H7 H 0.8321 0.6029 -0.1558 0.0436 Uiso 1.0 4 calc R . . H8A H 0.6770 0.6789 -0.1364 0.0660 Uiso 1.0 4 calc R . . H8B H 0.6898 0.5700 -0.0745 0.0660 Uiso 1.0 4 calc R . . H8C H 0.6396 0.5845 -0.2183 0.0660 Uiso 1.0 4 calc R . . H9A H 0.7559 0.5583 -0.3495 0.0543 Uiso 1.0 4 calc R . . H9B H 0.7001 0.6428 -0.3762 0.0543 Uiso 1.0 4 calc R . . H9C H 0.6820 0.5288 -0.3628 0.0543 Uiso 1.0 4 calc R . . H10A H 0.9108 0.3109 0.0304 0.0549 Uiso 1.0 4 calc R . . H11A H 0.7491 0.3865 -0.1715 0.0570 Uiso 1.0 4 calc R . . H11B H 0.7366 0.3289 -0.0600 0.0570 Uiso 1.0 4 calc R . . H11C H 0.7238 0.2734 -0.1911 0.0570 Uiso 1.0 4 calc R . . H12A H 0.8717 0.1577 -0.0673 0.0730 Uiso 1.0 4 calc R . . H12B H 0.8429 0.2037 -0.2070 0.0730 Uiso 1.0 4 calc R . . H12C H 0.7937 0.1497 -0.1525 0.0730 Uiso 1.0 4 calc R . . H13A H 0.9332 0.3092 0.2765 0.0342 Uiso 1.0 4 calc R . . H14A H 0.9773 0.1585 0.3930 0.0641 Uiso 1.0 4 calc R . . H14B H 0.9994 0.2130 0.5272 0.0641 Uiso 1.0 4 calc R . . H14C H 1.0534 0.1539 0.4899 0.0641 Uiso 1.0 4 calc R . . H15A H 1.0985 0.3870 0.4165 0.0682 Uiso 1.0 4 calc R . . H15B H 1.1256 0.2748 0.4405 0.0682 Uiso 1.0 4 calc R . . H15C H 1.1090 0.3327 0.5474 0.0682 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 U1 0.03275(15) 0.02415(14) 0.02327(14) 0.0015(4) 0.00807(11) -0.0024(4) Cl1 0.038(3) 0.039(3) 0.048(3) 0.0012(18) 0.015(2) 0.007(2) Cl2 0.036(3) 0.038(3) 0.038(3) 0.0048(17) 0.0102(19) -0.0012(18) O1 0.041(8) 0.053(9) 0.036(8) 0.009(5) 0.020(7) -0.005(5) O2 0.039(7) 0.050(9) 0.023(6) 0.003(5) 0.004(6) -0.000(5) O3 0.036(7) 0.047(7) 0.023(6) -0.013(5) 0.002(5) 0.005(5) O4 0.057(6) 0.029(3) 0.047(5) -0.005(6) -0.013(5) -0.002(7) O5 0.046(7) 0.029(6) 0.044(8) 0.009(5) 0.005(6) 0.006(5) O6 0.033(5) 0.023(5) 0.029(5) 0.001(4) -0.002(4) -0.011(4) O7 0.023(5) 0.047(7) 0.056(8) 0.010(5) 0.007(5) 0.008(6) O8 0.075(11) 0.096(12) 0.041(8) 0.032(9) 0.017(8) 0.026(8) O9 0.090(12) 0.075(10) 0.103(13) 0.015(8) 0.072(11) 0.025(9) O10 0.053(9) 0.067(10) 0.129(15) -0.023(7) 0.005(9) 0.023(10) O11 0.117(17) 0.062(11) 0.087(14) 0.023(11) 0.018(12) 0.046(10) O12 0.053(9) 0.147(19) 0.052(10) 0.001(10) 0.010(8) -0.014(11) O13 0.063(10) 0.082(11) 0.131(16) 0.039(8) 0.050(10) 0.048(11) O14 0.065(9) 0.044(8) 0.083(11) -0.005(7) 0.025(8) -0.004(7) O15 0.080(11) 0.078(10) 0.112(15) 0.012(8) 0.058(11) 0.040(10) N1 0.030(8) 0.038(8) 0.030(8) 0.001(6) 0.002(6) -0.001(7) N2 0.034(7) 0.027(4) 0.077(8) -0.001(5) 0.023(7) -0.000(8) N3 0.034(8) 0.035(8) 0.034(8) 0.008(6) 0.010(7) 0.002(7) N4 0.033(8) 0.033(8) 0.035(8) -0.002(6) 0.012(7) -0.006(6) N5 0.043(9) 0.025(7) 0.033(8) 0.008(6) 0.012(7) 0.002(6) C1 0.049(10) 0.025(8) 0.045(10) -0.002(7) 0.029(8) 0.002(7) C2 0.028(9) 0.066(13) 0.103(17) -0.007(8) 0.033(10) -0.001(12) C3 0.072(15) 0.057(11) 0.060(14) 0.014(11) 0.026(11) -0.003(11) C4 0.056(7) 0.047(7) 0.048(7) 0.003(5) 0.031(6) -0.001(5) C5 0.085(13) 0.070(11) 0.053(9) 0.016(9) 0.008(9) -0.001(8) C6 0.066(10) 0.060(9) 0.073(10) -0.011(7) 0.027(8) -0.021(8) C7 0.026(8) 0.037(9) 0.032(9) 0.003(6) -0.004(6) 0.006(7) C8 0.055(12) 0.071(14) 0.035(8) -0.007(10) 0.013(8) -0.011(8) C9 0.033(8) 0.072(12) 0.020(8) 0.005(8) -0.001(6) -0.009(8) C10 0.035(10) 0.056(11) 0.055(12) 0.009(8) 0.027(9) 0.013(9) C11 0.034(9) 0.059(11) 0.040(9) 0.001(8) 0.004(8) 0.010(8) C12 0.064(10) 0.048(8) 0.072(11) -0.007(6) 0.028(8) -0.044(8) C13 0.036(9) 0.017(6) 0.026(7) 0.005(5) 0.004(7) 0.010(5) C15 0.042(10) 0.033(9) 0.069(13) 0.002(8) -0.009(9) 0.020(9) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _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 U1 O1 1.79(2) yes . . U1 O2 1.76(2) yes . . U1 O3 2.414(11) yes . . U1 O4 2.338(7) yes . . U1 O5 2.377(12) yes . . U1 O6 2.332(11) yes . . U1 O7 2.465(14) yes . . Cl1 O8 1.428(16) yes . . Cl1 O9 1.39(3) yes . . Cl1 O10 1.417(18) yes . . Cl1 O11 1.43(2) yes . . Cl2 O12 1.429(18) yes . . Cl2 O13 1.413(19) yes . . Cl2 O14 1.438(17) yes . . Cl2 O15 1.47(3) yes . . O3 C1 1.27(3) yes . . O4 C4 1.179(16) yes . . O5 C7 1.26(3) yes . . O6 C10 1.27(3) yes . . O7 C13 1.23(3) yes . . N1 C1 1.29(2) yes . . N1 C2 1.47(3) yes . . N1 C3 1.46(3) yes . . N2 C4 1.299(15) yes . . N2 C5 1.42(2) yes . . N2 C6 1.48(2) yes . . N3 C7 1.30(2) yes . . N3 C8 1.45(3) yes . . N3 C9 1.47(2) yes . . N4 C10 1.26(3) yes . . N4 C11 1.47(2) yes . . N4 C12 1.45(3) yes . . N5 C13 1.347(18) yes . . N5 C14 1.44(3) yes . . N5 C15 1.44(2) yes . . C1 H1A 0.940 no . . C2 H2A 0.970 no . . C2 H2B 0.970 no . . C2 H2C 0.970 no . . C3 H3A 0.970 no . . C3 H3B 0.970 no . . C3 H3C 0.970 no . . C4 H4 0.940 no . . C5 H5A 0.970 no . . C5 H5B 0.970 no . . C5 H5C 0.970 no . . C6 H6A 0.970 no . . C6 H6B 0.970 no . . C6 H6C 0.970 no . . C7 H7 0.940 no . . C8 H8A 0.970 no . . C8 H8B 0.970 no . . C8 H8C 0.970 no . . C9 H9A 0.970 no . . C9 H9B 0.970 no . . C9 H9C 0.970 no . . C10 H10A 0.940 no . . C11 H11A 0.970 no . . C11 H11B 0.970 no . . C11 H11C 0.970 no . . C12 H12A 0.970 no . . C12 H12B 0.970 no . . C12 H12C 0.970 no . . C13 H13A 0.940 no . . C14 H14A 0.970 no . . C14 H14B 0.970 no . . C14 H14C 0.970 no . . C15 H15A 0.970 no . . C15 H15B 0.970 no . . C15 H15C 0.970 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 O1 U1 O2 177.8(7) yes . . . O1 U1 O3 89.4(6) yes . . . O1 U1 O4 90.3(8) yes . . . O1 U1 O5 90.4(6) yes . . . O1 U1 O6 90.6(6) yes . . . O1 U1 O7 89.8(6) yes . . . O2 U1 O3 88.6(6) yes . . . O2 U1 O4 90.0(8) yes . . . O2 U1 O5 91.8(6) yes . . . O2 U1 O6 90.4(6) yes . . . O2 U1 O7 88.6(6) yes . . . O3 U1 O4 69.3(6) yes . . . O3 U1 O5 144.9(5) yes . . . O3 U1 O6 144.1(4) yes . . . O3 U1 O7 70.9(5) yes . . . O4 U1 O5 75.6(6) yes . . . O4 U1 O6 146.6(6) yes . . . O4 U1 O7 140.3(6) yes . . . O5 U1 O6 71.0(4) yes . . . O5 U1 O7 144.1(5) yes . . . O6 U1 O7 73.1(4) yes . . . O8 Cl1 O9 110.9(12) yes . . . O8 Cl1 O10 110.2(14) yes . . . O8 Cl1 O11 108.3(13) yes . . . O9 Cl1 O10 113.8(13) yes . . . O9 Cl1 O11 107.5(15) yes . . . O10 Cl1 O11 105.9(12) yes . . . O12 Cl2 O13 107.0(14) yes . . . O12 Cl2 O14 107.9(13) yes . . . O12 Cl2 O15 106.8(12) yes . . . O13 Cl2 O14 115.0(10) yes . . . O13 Cl2 O15 107.2(13) yes . . . O14 Cl2 O15 112.4(13) yes . . . U1 O3 C1 126.9(13) yes . . . U1 O4 C4 153.0(14) yes . . . U1 O5 C7 128.9(13) yes . . . U1 O6 C10 140.4(13) yes . . . U1 O7 C13 131.4(12) yes . . . C1 N1 C2 117.8(16) yes . . . C1 N1 C3 121.9(19) yes . . . C2 N1 C3 120.3(16) yes . . . C4 N2 C5 124.4(12) yes . . . C4 N2 C6 118.3(14) yes . . . C5 N2 C6 114.6(12) yes . . . C7 N3 C8 123.4(16) yes . . . C7 N3 C9 120.8(18) yes . . . C8 N3 C9 115.5(13) yes . . . C10 N4 C11 120.1(17) yes . . . C10 N4 C12 124.5(16) yes . . . C11 N4 C12 115.4(14) yes . . . C13 N5 C14 120.1(15) yes . . . C13 N5 C15 123.2(15) yes . . . C14 N5 C15 116.7(14) yes . . . O3 C1 N1 125(2) yes . . . O4 C4 N2 127.3(14) yes . . . O5 C7 N3 123(2) yes . . . O6 C10 N4 129.8(18) yes . . . O7 C13 N5 117.5(15) yes . . . O3 C1 H1A 117.410 no . . . N1 C1 H1A 117.405 no . . . N1 C2 H2A 109.472 no . . . N1 C2 H2B 109.474 no . . . N1 C2 H2C 109.467 no . . . H2A C2 H2B 109.469 no . . . H2A C2 H2C 109.469 no . . . H2B C2 H2C 109.477 no . . . N1 C3 H3A 109.465 no . . . N1 C3 H3B 109.476 no . . . N1 C3 H3C 109.474 no . . . H3A C3 H3B 109.463 no . . . H3A C3 H3C 109.472 no . . . H3B C3 H3C 109.477 no . . . O4 C4 H4 116.369 no . . . N2 C4 H4 116.360 no . . . N2 C5 H5A 109.474 no . . . N2 C5 H5B 109.476 no . . . N2 C5 H5C 109.468 no . . . H5A C5 H5B 109.472 no . . . H5A C5 H5C 109.473 no . . . H5B C5 H5C 109.465 no . . . N2 C6 H6A 109.479 no . . . N2 C6 H6B 109.465 no . . . N2 C6 H6C 109.464 no . . . H6A C6 H6B 109.480 no . . . H6A C6 H6C 109.473 no . . . H6B C6 H6C 109.466 no . . . O5 C7 H7 118.266 no . . . N3 C7 H7 118.253 no . . . N3 C8 H8A 109.475 no . . . N3 C8 H8B 109.465 no . . . N3 C8 H8C 109.476 no . . . H8A C8 H8B 109.469 no . . . H8A C8 H8C 109.470 no . . . H8B C8 H8C 109.471 no . . . N3 C9 H9A 109.466 no . . . N3 C9 H9B 109.470 no . . . N3 C9 H9C 109.473 no . . . H9A C9 H9B 109.464 no . . . H9A C9 H9C 109.477 no . . . H9B C9 H9C 109.477 no . . . O6 C10 H10A 115.111 no . . . N4 C10 H10A 115.106 no . . . N4 C11 H11A 109.481 no . . . N4 C11 H11B 109.468 no . . . N4 C11 H11C 109.468 no . . . H11A C11 H11B 109.469 no . . . H11A C11 H11C 109.476 no . . . H11B C11 H11C 109.464 no . . . N4 C12 H12A 109.474 no . . . N4 C12 H12B 109.471 no . . . N4 C12 H12C 109.478 no . . . H12A C12 H12B 109.454 no . . . H12A C12 H12C 109.477 no . . . H12B C12 H12C 109.472 no . . . O7 C13 H13A 121.256 no . . . N5 C13 H13A 121.255 no . . . N5 C14 H14A 109.466 no . . . N5 C14 H14B 109.475 no . . . N5 C14 H14C 109.473 no . . . H14A C14 H14B 109.464 no . . . H14A C14 H14C 109.467 no . . . H14B C14 H14C 109.483 no . . . N5 C15 H15A 109.472 no . . . N5 C15 H15B 109.473 no . . . N5 C15 H15C 109.476 no . . . H15A C15 H15B 109.468 no . . . H15A C15 H15C 109.463 no . . . H15B C15 H15C 109.475 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 O1 U1 O3 C1 30.1(11) no . . . . O1 U1 O4 C4 72(5) no . . . . O1 U1 O5 C7 -159.3(12) no . . . . O1 U1 O6 C10 -145.6(13) no . . . . O1 U1 O7 C13 43.7(14) no . . . . O2 U1 O3 C1 -148.9(11) no . . . . O2 U1 O4 C4 -106(5) no . . . . O2 U1 O5 C7 21.0(12) no . . . . O2 U1 O6 C10 32.4(13) no . . . . O2 U1 O7 C13 -137.8(14) no . . . . O3 U1 O4 C4 -17(4) no . . . . O4 U1 O3 C1 120.6(13) no . . . . O3 U1 O5 C7 111.1(12) no . . . . O5 U1 O3 C1 120.0(12) no . . . . O3 U1 O6 C10 -55.7(17) no . . . . O6 U1 O3 C1 -60.1(15) no . . . . O3 U1 O7 C13 133.2(15) no . . . . O7 U1 O3 C1 -59.8(11) no . . . . O4 U1 O5 C7 110.5(13) no . . . . O5 U1 O4 C4 162(5) no . . . . O4 U1 O6 C10 123.1(15) no . . . . O6 U1 O4 C4 164(4) no . . . . O4 U1 O7 C13 133.8(14) no . . . . O7 U1 O4 C4 -18(5) no . . . . O5 U1 O6 C10 124.2(13) no . . . . O6 U1 O5 C7 -68.9(11) no . . . . O5 U1 O7 C13 -46.6(19) no . . . . O7 U1 O5 C7 -69.2(16) no . . . . O6 U1 O7 C13 -47.0(13) no . . . . O7 U1 O6 C10 -56.0(12) no . . . . U1 O3 C1 N1 153.9(12) no . . . . U1 O4 C4 N2 -179(3) no . . . . U1 O5 C7 N3 151.0(12) no . . . . U1 O6 C10 N4 -149.9(15) no . . . . U1 O7 C13 N5 -154.3(11) no . . . . C2 N1 C1 O3 -6(3) no . . . . C3 N1 C1 O3 173.2(18) no . . . . C5 N2 C4 O4 7(4) no . . . . C6 N2 C4 O4 167.1(16) no . . . . C8 N3 C7 O5 10(3) no . . . . C9 N3 C7 O5 -176.9(17) no . . . . C11 N4 C10 O6 3(4) no . . . . C12 N4 C10 O6 -174(2) no . . . . C14 N5 C13 O7 179.0(16) no . . . . C15 N5 C13 O7 2(3) 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 O1 C1 3.33(3) no . . O1 C13 3.51(2) no . . O2 C7 3.35(3) no . . O2 C10 3.52(3) no . . O3 C2 2.72(2) no . . O3 C3 3.60(2) no . . O3 C4 3.084(18) no . . O4 C5 2.83(2) no . . O4 C6 3.515(18) no . . O5 C8 2.81(2) no . . O5 C9 3.588(18) no . . O6 C7 3.17(2) no . . O6 C11 2.825(19) no . . O6 C13 3.126(17) no . . O7 C1 3.11(3) no . . O7 C10 3.29(2) no . . O7 C14 3.52(3) no . . O7 C15 2.70(2) no . . C10 C13 3.34(3) no . . O1 O2 3.29(2) no . 2_565 O1 O6 3.49(3) no . 2_565 O1 N4 3.23(3) no . 2_565 O1 C7 3.33(3) no . 2_565 O1 C10 3.10(3) no . 2_565 O2 O1 3.29(2) no . 2_564 O2 O7 3.53(3) no . 2_564 O2 N5 3.28(3) no . 2_564 O2 C1 3.32(3) no . 2_564 O2 C13 3.21(3) no . 2_564 O6 O1 3.49(3) no . 2_564 O7 O2 3.53(3) no . 2_565 O8 N4 3.34(3) no . 3_555 O8 C11 3.36(3) no . 3_555 O8 C12 3.45(4) no . 3_555 O8 C15 3.17(3) no . 2_564 O9 N3 3.26(3) no . 4_565 O9 C2 3.25(4) no . . O9 C7 3.48(3) no . 4_565 O9 C8 3.51(4) no . 4_565 O9 C9 3.54(3) no . 4_565 O9 C15 3.55(3) no . 2_564 O10 C5 3.55(3) no . 4_565 O10 C7 3.30(3) no . 4_565 O10 C13 3.34(3) no . 3_555 O10 C14 3.54(3) no . 3_555 O11 C5 3.48(4) no . 3_545 O11 C5 3.25(3) no . 4_565 O11 C6 3.32(4) no . 3_545 O11 C12 3.26(3) no . 4_555 O12 N5 3.28(3) no . . O12 C11 3.10(3) no . 4_555 O12 C14 3.53(4) no . . O12 C15 3.35(3) no . . O13 C1 3.28(3) no . 2_564 O13 C10 3.42(3) no . . O13 C13 3.49(3) no . . O14 N2 3.56(3) no . 1_545 O14 C6 3.44(4) no . 1_545 O14 C6 3.45(3) no . 2_564 O14 C14 3.30(3) no . 2_554 O15 N1 3.09(3) no . 2_564 O15 C1 3.43(3) no . 2_564 O15 C2 3.40(4) no . 2_564 O15 C3 3.32(4) no . 2_564 O15 C8 3.37(4) no . 3_545 O15 C11 3.53(3) no . 4_555 N1 O15 3.09(3) no . 2_565 N2 O14 3.56(3) no . 1_565 N3 O9 3.26(3) no . 4_464 N4 O1 3.23(3) no . 2_564 N4 O8 3.34(3) no . 3_445 N5 O2 3.28(3) no . 2_565 N5 O12 3.28(3) no . . C1 O2 3.32(3) no . 2_565 C1 O13 3.28(3) no . 2_565 C1 O15 3.43(3) no . 2_565 C2 O9 3.25(4) no . . C2 O15 3.40(4) no . 2_565 C3 O15 3.32(4) no . 2_565 C4 C12 3.55(4) no . 2_565 C5 O10 3.55(3) no . 4_464 C5 O11 3.48(4) no . 3_455 C5 O11 3.25(3) no . 4_464 C6 O11 3.32(4) no . 3_455 C6 O14 3.44(4) no . 1_565 C6 O14 3.45(3) no . 2_565 C6 C14 3.47(3) no . 1_565 C7 O1 3.33(3) no . 2_564 C7 O9 3.48(3) no . 4_464 C7 O10 3.30(3) no . 4_464 C8 O9 3.51(4) no . 4_464 C8 O15 3.37(4) no . 3_455 C9 O9 3.54(3) no . 4_464 C10 O1 3.10(3) no . 2_564 C10 O13 3.42(3) no . . C11 O8 3.36(3) no . 3_445 C11 O12 3.10(3) no . 4_454 C11 O15 3.53(3) no . 4_454 C12 O8 3.45(4) no . 3_445 C12 O11 3.26(3) no . 4_454 C12 C4 3.55(4) no . 2_564 C13 O2 3.21(3) no . 2_565 C13 O10 3.34(3) no . 3_445 C13 O13 3.49(3) no . . C14 O10 3.54(3) no . 3_445 C14 O12 3.53(4) no . . C14 O14 3.30(3) no . 2_555 C14 C6 3.47(3) no . 1_545 C15 O8 3.17(3) no . 2_565 C15 O9 3.55(3) no . 2_565 C15 O12 3.35(3) no . . U1 H1A 3.3829 no . . U1 H7 3.4114 no . . U1 H10A 3.5753 no . . U1 H13A 3.5438 no . . O1 H1A 2.8784 no . . O1 H13A 3.4661 no . . O2 H7 2.9497 no . . O2 H10A 3.4514 no . . O3 H2A 2.4117 no . . O3 H2B 3.0147 no . . O3 H4 2.6959 no . . O3 H15A 3.3862 no . . O4 H5A 2.9058 no . . O4 H5B 2.7886 no . . O5 H8A 2.9928 no . . O5 H8B 2.6343 no . . O5 H11A 3.5580 no . . O6 H7 3.3943 no . . O6 H11A 2.8590 no . . O6 H11B 2.7645 no . . O6 H13A 2.7114 no . . O7 H1A 3.1930 no . . O7 H10A 2.8930 no . . O7 H15A 2.2946 no . . O7 H15B 3.3318 no . . O7 H15C 3.3851 no . . N1 H15A 2.9775 no . . N1 H15C 3.5257 no . . N3 H11A 2.7674 no . . C1 H2A 2.4834 no . . C1 H2B 2.7687 no . . C1 H2C 3.1238 no . . C1 H3A 2.4799 no . . C1 H3B 2.9397 no . . C1 H3C 3.0782 no . . C1 H4 3.2769 no . . C1 H15A 3.0359 no . . C2 H1A 3.2148 no . . C2 H3A 3.3290 no . . C2 H3B 2.8504 no . . C2 H3C 2.6909 no . . C2 H15A 3.2190 no . . C3 H1A 2.5257 no . . C3 H2A 3.2660 no . . C3 H2B 3.0145 no . . C3 H2C 2.5895 no . . C3 H15C 3.5383 no . . C4 H5A 2.6901 no . . C4 H5B 2.6599 no . . C4 H5C 3.1767 no . . C4 H6A 2.9021 no . . C4 H6B 3.0973 no . . C4 H6C 2.4575 no . . C5 H4 3.2251 no . . C5 H6A 2.6718 no . . C5 H6B 2.6541 no . . C5 H6C 3.2616 no . . C6 H4 2.4755 no . . C6 H5A 2.9350 no . . C6 H5B 3.1909 no . . C6 H5C 2.4399 no . . C7 H8A 2.7575 no . . C7 H8B 2.6268 no . . C7 H8C 3.1895 no . . C7 H9A 2.4832 no . . C7 H9B 2.9285 no . . C7 H9C 3.1025 no . . C7 H11A 3.0431 no . . C8 H7 3.2572 no . . C8 H9A 3.2749 no . . C8 H9B 2.7534 no . . C8 H9C 2.6097 no . . C8 H11A 3.3263 no . . C9 H7 2.5357 no . . C9 H8A 2.9750 no . . C9 H8B 3.1904 no . . C9 H8C 2.4637 no . . C9 H11A 3.0686 no . . C10 H11A 2.6422 no . . C10 H11B 2.6062 no . . C10 H11C 3.1426 no . . C10 H12A 2.5296 no . . C10 H12B 2.8681 no . . C10 H12C 3.1121 no . . C10 H13A 2.8669 no . . C11 H10A 3.1964 no . . C11 H12A 3.2353 no . . C11 H12B 2.8871 no . . C11 H12C 2.5048 no . . C12 H10A 2.5063 no . . C12 H11A 3.0916 no . . C12 H11B 3.0930 no . . C12 H11C 2.4427 no . . C13 H10A 2.9313 no . . C13 H14A 2.5233 no . . C13 H14B 2.8402 no . . C13 H14C 3.1709 no . . C13 H15A 2.5119 no . . C13 H15B 3.0554 no . . C13 H15C 3.0765 no . . C14 H13A 2.5973 no . . C14 H15A 3.2692 no . . C14 H15B 2.7070 no . . C14 H15C 2.6437 no . . C15 H2B 3.4356 no . . C15 H13A 3.3055 no . . C15 H14A 3.2212 no . . C15 H14B 2.8872 no . . C15 H14C 2.5088 no . . H1A H2A 3.4084 no . . H1A H2B 3.5882 no . . H1A H3A 2.2323 no . . H1A H3B 3.0870 no . . H1A H3C 3.2670 no . . H1A H4 3.5402 no . . H1A H15A 3.3427 no . . H2A H3B 3.4569 no . . H2A H3C 3.5802 no . . H2B H3B 3.5196 no . . H2B H3C 2.9222 no . . H2B H15A 2.5944 no . . H2B H15C 3.5923 no . . H2C H3A 3.5173 no . . H2C H3B 2.6456 no . . H2C H3C 2.5974 no . . H3A H15C 3.4387 no . . H3C H15A 3.4593 no . . H3C H15C 3.1401 no . . H4 H5A 3.5199 no . . H4 H5B 3.5429 no . . H4 H6A 3.0158 no . . H4 H6B 3.2372 no . . H4 H6C 2.1651 no . . H5A H6A 2.8759 no . . H5A H6B 3.3201 no . . H5B H6A 3.5716 no . . H5B H6B 3.2954 no . . H5C H6A 2.5804 no . . H5C H6B 2.3356 no . . H5C H6C 3.3707 no . . H7 H8A 3.5666 no . . H7 H8B 3.5382 no . . H7 H9A 2.2579 no . . H7 H9B 3.0228 no . . H7 H9C 3.3282 no . . H7 H11A 3.3502 no . . H8A H9B 2.9787 no . . H8A H9C 3.2810 no . . H8B H9C 3.2497 no . . H8B H11A 3.1356 no . . H8B H11B 3.3418 no . . H8C H9A 3.3756 no . . H8C H9B 2.6931 no . . H8C H9C 2.2778 no . . H8C H11A 3.4303 no . . H9A H11A 3.0841 no . . H9C H11A 2.8200 no . . H10A H11A 3.4962 no . . H10A H11B 3.4880 no . . H10A H12A 2.3144 no . . H10A H12B 2.8944 no . . H10A H12C 3.3489 no . . H10A H13A 2.6396 no . . H11A H12B 3.2747 no . . H11A H12C 3.2710 no . . H11B H12C 3.0397 no . . H11C H12A 3.3173 no . . H11C H12B 2.7886 no . . H11C H12C 2.1549 no . . H13A H14A 2.3844 no . . H13A H14B 2.9371 no . . H13A H14C 3.4619 no . . H13A H15A 3.4465 no . . H14A H15B 3.3927 no . . H14A H15C 3.5543 no . . H14B H15B 3.3174 no . . H14B H15C 2.7754 no . . H14C H15A 3.4383 no . . H14C H15B 2.4409 no . . H14C H15C 2.6256 no . . Cl1 H3C 3.2485 no . 2_564 Cl1 H5B 3.0352 no . 4_565 Cl1 H6A 3.2192 no . 3_545 Cl1 H9B 3.3643 no . 4_565 Cl1 H15C 3.4608 no . 2_564 Cl2 H3B 3.2783 no . 2_564 Cl2 H4 3.4395 no . 2_564 Cl2 H6B 3.0683 no . 1_545 Cl2 H6C 3.2916 no . 2_564 Cl2 H8C 3.5044 no . 4_555 Cl2 H9C 3.2225 no . 4_555 Cl2 H11C 3.4444 no . 4_555 O1 H7 2.6828 no . 2_565 O1 H9A 3.0383 no . 2_565 O1 H10A 3.2129 no . 2_565 O1 H11A 3.2896 no . 2_565 O1 H12B 3.3118 no . 2_565 O2 H1A 2.5233 no . 2_564 O2 H3A 3.0836 no . 2_564 O2 H13A 3.4071 no . 2_564 O2 H14B 3.1712 no . 2_564 O2 H15C 3.4621 no . 2_564 O3 H3A 3.5168 no . 2_564 O4 H12B 2.8381 no . 2_565 O4 H14B 2.6760 no . 2_564 O5 H9A 3.3938 no . 2_565 O6 H7 3.4743 no . 2_565 O6 H9A 2.8151 no . 2_565 O7 H1A 3.5229 no . 2_564 O7 H3A 2.7947 no . 2_564 O8 H2B 3.0466 no . 2_564 O8 H3C 3.4494 no . 2_564 O8 H5A 3.5950 no . 3_545 O8 H5C 3.2670 no . 3_545 O8 H9B 3.2766 no . 4_565 O8 H11B 2.9223 no . 3_555 O8 H11C 3.3527 no . 3_555 O8 H12A 3.4876 no . 3_555 O8 H12C 3.0027 no . 3_555 O8 H15A 3.1287 no . 2_564 O8 H15B 2.8327 no . 2_564 O8 H15C 3.0253 no . 2_564 O9 H2A 2.7803 no . . O9 H2B 3.1483 no . . O9 H2C 3.3144 no . . O9 H3C 2.9533 no . 2_564 O9 H5A 3.4456 no . 4_565 O9 H5B 3.2762 no . 4_565 O9 H8A 2.8853 no . 4_565 O9 H9B 2.9281 no . 4_565 O9 H15B 3.5375 no . 2_564 O9 H15C 2.8044 no . 2_564 O10 H5B 2.6352 no . 4_565 O10 H6A 2.9234 no . 3_545 O10 H6B 3.5419 no . 3_545 O10 H7 2.8884 no . 4_565 O10 H9B 3.5354 no . 4_565 O10 H13A 2.4510 no . 3_555 O10 H14A 2.7939 no . 3_555 O11 H2C 3.4771 no . 2_564 O11 H3C 2.8139 no . 2_564 O11 H5A 3.0312 no . 3_545 O11 H5A 3.4791 no . 4_565 O11 H5B 2.7237 no . 4_565 O11 H5C 3.3003 no . 3_545 O11 H5C 3.0540 no . 4_565 O11 H6A 2.4306 no . 3_545 O11 H12A 3.2682 no . 4_555 O11 H12B 3.2841 no . 4_555 O11 H12C 2.7145 no . 4_555 O12 H3B 3.1263 no . 2_564 O12 H6B 2.9889 no . 1_545 O12 H6C 3.5505 no . 1_545 O12 H8B 3.5757 no . 4_555 O12 H8C 3.1245 no . 4_555 O12 H9C 3.4511 no . 4_555 O12 H11A 3.0555 no . 4_555 O12 H11B 2.9608 no . 4_555 O12 H11C 2.7720 no . 4_555 O12 H14A 3.5266 no . . O12 H14C 3.1895 no . . O12 H15B 2.6589 no . . O13 H1A 3.0515 no . 2_564 O13 H3A 3.5305 no . 2_564 O13 H3B 3.3383 no . 2_564 O13 H4 2.9725 no . 2_564 O13 H6B 3.0443 no . 1_545 O13 H6C 3.4707 no . 2_564 O13 H10A 2.5004 no . . O13 H12A 2.8995 no . . O14 H6A 3.4944 no . 2_564 O14 H6B 2.7758 no . 1_545 O14 H6C 3.5944 no . 1_545 O14 H6C 2.6059 no . 2_564 O14 H8C 2.8104 no . 4_555 O14 H9C 2.7646 no . 4_555 O14 H14A 3.2967 no . 2_554 O14 H14B 3.4182 no . 2_554 O14 H14C 2.6880 no . 2_554 O15 H2A 3.2383 no . 2_564 O15 H2C 3.2714 no . 2_564 O15 H3B 2.6991 no . 2_564 O15 H4 3.3048 no . 2_564 O15 H6C 3.5230 no . 2_564 O15 H8A 3.0210 no . 3_545 O15 H8B 2.9551 no . 3_545 O15 H9C 2.9907 no . 4_555 O15 H11A 3.3089 no . 4_555 O15 H11C 2.8930 no . 4_555 N2 H12B 3.0663 no . 2_565 N2 H14B 3.0002 no . 2_564 C2 H5A 3.3734 no . 4_565 C2 H8A 3.0716 no . 4_565 C3 H2B 3.3809 no . 2_565 C3 H11C 3.2393 no . 3_556 C3 H12C 3.4152 no . 3_556 C3 H15A 3.3401 no . 2_565 C4 H12A 3.4907 no . 2_565 C4 H12B 2.7634 no . 2_565 C4 H14B 2.7401 no . 2_564 C5 H2C 3.5861 no . 4_464 C5 H12A 3.4235 no . 1_565 C5 H12B 3.4185 no . 2_565 C5 H14A 3.5721 no . 2_564 C5 H14B 3.3742 no . 2_564 C6 H14A 2.6549 no . 1_565 C6 H14C 3.4521 no . 1_565 C8 H2A 3.2997 no . 4_464 C9 H8B 3.2531 no . 2_564 C9 H11B 3.0194 no . 2_564 C9 H14C 3.4572 no . 3_454 C10 H1A 3.5420 no . 2_564 C11 H3B 3.2708 no . 3_444 C11 H9A 3.5214 no . 2_565 C11 H9B 3.4848 no . 2_565 C11 H15B 3.3594 no . 4_454 C12 H5C 3.1779 no . 1_545 C12 H6A 3.5732 no . 2_564 C13 H7 3.4031 no . 2_565 C14 H5B 3.2320 no . 2_565 C14 H6A 3.2972 no . 1_545 C14 H6B 3.2431 no . 1_545 C14 H6C 3.2786 no . 1_545 C15 H3A 3.5292 no . 2_564 C15 H3B 3.5602 no . 2_564 C15 H9B 3.3342 no . 3_546 H1A O2 2.5233 no . 2_565 H1A O7 3.5229 no . 2_565 H1A O13 3.0515 no . 2_565 H1A C10 3.5420 no . 2_565 H1A H10A 2.9463 no . 2_565 H2A O9 2.7803 no . . H2A O15 3.2383 no . 2_565 H2A C8 3.2997 no . 4_565 H2A H3C 3.5856 no . 2_564 H2A H8A 2.3407 no . 4_565 H2B O8 3.0466 no . 2_565 H2B O9 3.1483 no . . H2B C3 3.3809 no . 2_564 H2B H3A 3.0918 no . 2_564 H2B H3B 3.5972 no . 2_564 H2B H3C 2.9437 no . 2_564 H2B H5A 3.2795 no . 4_565 H2C O9 3.3144 no . . H2C O11 3.4771 no . 2_565 H2C O15 3.2714 no . 2_565 H2C C5 3.5861 no . 4_565 H2C H5A 2.6524 no . 4_565 H2C H8A 2.9775 no . 4_565 H2C H11C 3.5895 no . 3_556 H2C H12B 3.4683 no . 3_556 H2C H12C 3.4314 no . 3_556 H3A O2 3.0836 no . 2_565 H3A O3 3.5168 no . 2_565 H3A O7 2.7947 no . 2_565 H3A O13 3.5305 no . 2_565 H3A C15 3.5292 no . 2_565 H3A H2B 3.0918 no . 2_565 H3A H15A 2.8002 no . 2_565 H3A H15B 3.5606 no . 2_565 H3B Cl2 3.2783 no . 2_565 H3B O12 3.1263 no . 2_565 H3B O13 3.3383 no . 2_565 H3B O15 2.6991 no . 2_565 H3B C11 3.2708 no . 3_556 H3B C15 3.5602 no . 2_565 H3B H2B 3.5972 no . 2_565 H3B H11B 3.5900 no . 3_556 H3B H11C 2.3152 no . 3_556 H3B H12C 2.9243 no . 3_556 H3B H15A 3.1162 no . 2_565 H3B H15B 3.1602 no . 2_565 H3C Cl1 3.2485 no . 2_565 H3C O8 3.4494 no . 2_565 H3C O9 2.9533 no . 2_565 H3C O11 2.8139 no . 2_565 H3C H2A 3.5856 no . 2_565 H3C H2B 2.9437 no . 2_565 H3C H11C 3.4656 no . 3_556 H3C H12C 3.0110 no . 3_556 H4 Cl2 3.4395 no . 2_565 H4 O13 2.9725 no . 2_565 H4 O15 3.3048 no . 2_565 H4 H12A 3.3850 no . 2_565 H4 H12B 3.0537 no . 2_565 H4 H14B 3.1797 no . 2_564 H5A O8 3.5950 no . 3_455 H5A O9 3.4456 no . 4_464 H5A O11 3.0312 no . 3_455 H5A O11 3.4791 no . 4_464 H5A C2 3.3734 no . 4_464 H5A H2B 3.2795 no . 4_464 H5A H2C 2.6524 no . 4_464 H5A H12B 2.8300 no . 2_565 H5B Cl1 3.0352 no . 4_464 H5B O9 3.2762 no . 4_464 H5B O10 2.6352 no . 4_464 H5B O11 2.7237 no . 4_464 H5B C14 3.2320 no . 2_564 H5B H6A 3.0339 no . 2_574 H5B H14A 2.7792 no . 2_564 H5B H14B 2.8046 no . 2_564 H5C O8 3.2670 no . 3_455 H5C O11 3.3003 no . 3_455 H5C O11 3.0540 no . 4_464 H5C C12 3.1779 no . 1_565 H5C H6A 3.4224 no . 2_574 H5C H12A 2.4993 no . 1_565 H5C H12C 2.9989 no . 1_565 H6A Cl1 3.2192 no . 3_455 H6A O10 2.9234 no . 3_455 H6A O11 2.4306 no . 3_455 H6A O14 3.4944 no . 2_565 H6A C12 3.5732 no . 2_565 H6A C14 3.2972 no . 1_565 H6A H5B 3.0339 no . 2_575 H6A H5C 3.4224 no . 2_575 H6A H12A 3.1704 no . 2_565 H6A H12B 3.2973 no . 2_565 H6A H14A 2.3916 no . 1_565 H6A H14C 3.4877 no . 1_565 H6B Cl2 3.0683 no . 1_565 H6B O10 3.5419 no . 3_455 H6B O12 2.9889 no . 1_565 H6B O13 3.0443 no . 1_565 H6B O14 2.7758 no . 1_565 H6B C14 3.2431 no . 1_565 H6B H12A 3.4084 no . 1_565 H6B H14A 2.4657 no . 1_565 H6B H14C 3.3023 no . 1_565 H6C Cl2 3.2916 no . 2_565 H6C O12 3.5505 no . 1_565 H6C O13 3.4707 no . 2_565 H6C O14 3.5944 no . 1_565 H6C O14 2.6059 no . 2_565 H6C O15 3.5230 no . 2_565 H6C C14 3.2786 no . 1_565 H6C H8C 3.4615 no . 4_565 H6C H14A 2.6633 no . 1_565 H6C H14C 3.0135 no . 1_565 H7 O1 2.6828 no . 2_564 H7 O6 3.4743 no . 2_564 H7 O10 2.8884 no . 4_464 H7 C13 3.4031 no . 2_564 H7 H13A 2.8159 no . 2_564 H8A O9 2.8853 no . 4_464 H8A O15 3.0210 no . 3_455 H8A C2 3.0716 no . 4_464 H8A H2A 2.3407 no . 4_464 H8A H2C 2.9775 no . 4_464 H8B O12 3.5757 no . 4_454 H8B O15 2.9551 no . 3_455 H8B C9 3.2531 no . 2_565 H8B H9A 2.9397 no . 2_565 H8B H9B 3.5632 no . 2_565 H8B H9C 2.7924 no . 2_565 H8C Cl2 3.5044 no . 4_454 H8C O12 3.1245 no . 4_454 H8C O14 2.8104 no . 4_454 H8C H6C 3.4615 no . 4_464 H8C H14C 3.2425 no . 3_454 H9A O1 3.0383 no . 2_564 H9A O5 3.3938 no . 2_564 H9A O6 2.8151 no . 2_564 H9A C11 3.5214 no . 2_564 H9A H8B 2.9397 no . 2_564 H9A H11B 2.7089 no . 2_564 H9B Cl1 3.3643 no . 4_464 H9B O8 3.2766 no . 4_464 H9B O9 2.9281 no . 4_464 H9B O10 3.5354 no . 4_464 H9B C11 3.4848 no . 2_564 H9B C15 3.3342 no . 3_454 H9B H8B 3.5632 no . 2_564 H9B H11B 2.5161 no . 2_564 H9B H14C 2.9313 no . 3_454 H9B H15B 2.7209 no . 3_454 H9B H15C 3.1048 no . 3_454 H9C Cl2 3.2225 no . 4_454 H9C O12 3.4511 no . 4_454 H9C O14 2.7646 no . 4_454 H9C O15 2.9907 no . 4_454 H9C H8B 2.7924 no . 2_564 H9C H11B 3.4531 no . 2_564 H9C H14C 3.1063 no . 3_454 H10A O1 3.2129 no . 2_564 H10A O13 2.5004 no . . H10A H1A 2.9463 no . 2_564 H11A O1 3.2896 no . 2_564 H11A O12 3.0555 no . 4_454 H11A O15 3.3089 no . 4_454 H11B O8 2.9223 no . 3_445 H11B O12 2.9608 no . 4_454 H11B C9 3.0194 no . 2_565 H11B H3B 3.5900 no . 3_444 H11B H9A 2.7089 no . 2_565 H11B H9B 2.5161 no . 2_565 H11B H9C 3.4531 no . 2_565 H11B H15B 2.7537 no . 4_454 H11C Cl2 3.4444 no . 4_454 H11C O8 3.3527 no . 3_445 H11C O12 2.7720 no . 4_454 H11C O15 2.8930 no . 4_454 H11C C3 3.2393 no . 3_444 H11C H2C 3.5895 no . 3_444 H11C H3B 2.3152 no . 3_444 H11C H3C 3.4656 no . 3_444 H11C H15B 3.0766 no . 4_454 H12A O8 3.4876 no . 3_445 H12A O11 3.2682 no . 4_454 H12A O13 2.8995 no . . H12A C4 3.4907 no . 2_564 H12A C5 3.4235 no . 1_545 H12A H4 3.3850 no . 2_564 H12A H5C 2.4993 no . 1_545 H12A H6A 3.1704 no . 2_564 H12A H6B 3.4084 no . 1_545 H12B O1 3.3118 no . 2_564 H12B O4 2.8381 no . 2_564 H12B O11 3.2841 no . 4_454 H12B N2 3.0663 no . 2_564 H12B C4 2.7634 no . 2_564 H12B C5 3.4185 no . 2_564 H12B H2C 3.4683 no . 3_444 H12B H4 3.0537 no . 2_564 H12B H5A 2.8300 no . 2_564 H12B H6A 3.2973 no . 2_564 H12C O8 3.0027 no . 3_445 H12C O11 2.7145 no . 4_454 H12C C3 3.4152 no . 3_444 H12C H2C 3.4314 no . 3_444 H12C H3B 2.9243 no . 3_444 H12C H3C 3.0110 no . 3_444 H12C H5C 2.9989 no . 1_545 H13A O2 3.4071 no . 2_565 H13A O10 2.4510 no . 3_445 H13A H7 2.8159 no . 2_565 H14A O10 2.7939 no . 3_445 H14A O12 3.5266 no . . H14A O14 3.2967 no . 2_555 H14A C5 3.5721 no . 2_565 H14A C6 2.6549 no . 1_545 H14A H5B 2.7792 no . 2_565 H14A H6A 2.3916 no . 1_545 H14A H6B 2.4657 no . 1_545 H14A H6C 2.6633 no . 1_545 H14B O2 3.1712 no . 2_565 H14B O4 2.6760 no . 2_565 H14B O14 3.4182 no . 2_555 H14B N2 3.0002 no . 2_565 H14B C4 2.7401 no . 2_565 H14B C5 3.3742 no . 2_565 H14B H4 3.1797 no . 2_565 H14B H5B 2.8046 no . 2_565 H14C O12 3.1895 no . . H14C O14 2.6880 no . 2_555 H14C C6 3.4521 no . 1_545 H14C C9 3.4572 no . 3_546 H14C H6A 3.4877 no . 1_545 H14C H6B 3.3023 no . 1_545 H14C H6C 3.0135 no . 1_545 H14C H8C 3.2425 no . 3_546 H14C H9B 2.9313 no . 3_546 H14C H9C 3.1063 no . 3_546 H15A O8 3.1287 no . 2_565 H15A C3 3.3401 no . 2_564 H15A H3A 2.8002 no . 2_564 H15A H3B 3.1162 no . 2_564 H15B O8 2.8327 no . 2_565 H15B O9 3.5375 no . 2_565 H15B O12 2.6589 no . . H15B C11 3.3594 no . 4_555 H15B H3A 3.5606 no . 2_564 H15B H3B 3.1602 no . 2_564 H15B H9B 2.7209 no . 3_546 H15B H11B 2.7537 no . 4_555 H15B H11C 3.0766 no . 4_555 H15C Cl1 3.4608 no . 2_565 H15C O2 3.4621 no . 2_565 H15C O8 3.0253 no . 2_565 H15C O9 2.8044 no . 2_565 H15C H9B 3.1048 no . 3_546 #============================================================================== #============================================================================== # 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 937709'