# Electronic Supplementary Material (ESI) for Green Chemistry # 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___N-benzyl-2-imidazolidino _database_code_depnum_ccdc_archive 'CCDC 896141' #TrackingRef 'CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H11 N O2 ' _chemical_formula_moiety 'C10 H11 N O2 ' _chemical_formula_weight 177.20 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 5.955(3) _cell_length_b 7.460(3) _cell_length_c 19.878(8) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 883.1(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3236 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 93.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 376.00 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.911 _exptl_absorpt_correction_T_max 0.981 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 7147 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 17 #============================================================================== # 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 2023 _reflns_number_gt 1759 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0924 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2018 _refine_ls_number_parameters 130 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.2790\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.27 _refine_diff_density_min -0.28 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 819 Friedel Pairs' _refine_ls_abs_structure_Flack 0.7(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # 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 O(1) O 0.29801(17) 0.03486(14) 0.45748(6) 0.0330(2) Uani 1.00 1 d . . . O(2) O 0.37483(16) -0.24539(13) 0.42234(5) 0.0273(2) Uani 1.00 1 d . . . N(1) N 0.65358(19) -0.05048(13) 0.42707(5) 0.0196(2) Uani 1.00 1 d . . . C(1) C 0.4336(2) -0.07443(17) 0.43764(6) 0.0208(2) Uani 1.00 1 d . . . C(2) C 0.5752(2) -0.34630(17) 0.40595(7) 0.0242(3) Uani 1.00 1 d . . . C(3) C 0.7618(2) -0.20686(17) 0.39791(7) 0.0229(2) Uani 1.00 1 d . . . C(4) C 0.7648(2) 0.12099(16) 0.43654(6) 0.0213(2) Uani 1.00 1 d . . . C(5) C 0.7968(2) 0.22617(15) 0.37199(6) 0.0190(2) Uani 1.00 1 d . . . C(6) C 0.9879(2) 0.33232(19) 0.36436(7) 0.0256(3) Uani 1.00 1 d . . . C(7) C 1.0155(2) 0.4363(2) 0.30656(8) 0.0322(3) Uani 1.00 1 d . . . C(8) C 0.8538(2) 0.43529(19) 0.25658(7) 0.0324(3) Uani 1.00 1 d . . . C(9) C 0.6638(2) 0.32950(18) 0.26382(7) 0.0282(3) Uani 1.00 1 d . . . C(10) C 0.6351(2) 0.22578(17) 0.32157(6) 0.0225(3) Uani 1.00 1 d . . . H(1) H 0.5543 -0.4100 0.3650 0.029 Uiso 1.00 1 c R . . H(2) H 0.6103 -0.4284 0.4409 0.029 Uiso 1.00 1 c R . . H(3) H 0.8926 -0.2398 0.4223 0.027 Uiso 1.00 1 c R . . H(4) H 0.7999 -0.1879 0.3520 0.028 Uiso 1.00 1 c R . . H(5) H 0.9087 0.0990 0.4554 0.026 Uiso 1.00 1 c R . . H(6) H 0.6785 0.1913 0.4669 0.026 Uiso 1.00 1 c R . . H(7) H 1.0993 0.3336 0.3986 0.031 Uiso 1.00 1 c R . . H(8) H 1.1460 0.5084 0.3016 0.039 Uiso 1.00 1 c R . . H(9) H 0.8737 0.5070 0.2175 0.039 Uiso 1.00 1 c R . . H(10) H 0.5537 0.3277 0.2292 0.034 Uiso 1.00 1 c R . . H(11) H 0.5040 0.1546 0.3268 0.027 Uiso 1.00 1 c 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 O(1) 0.0234(5) 0.0307(5) 0.0448(5) 0.0077(4) 0.0116(4) 0.0001(4) O(2) 0.0195(4) 0.0226(4) 0.0397(5) -0.0018(3) 0.0016(3) -0.0005(4) N(1) 0.0191(5) 0.0149(4) 0.0248(4) 0.0014(4) 0.0050(4) 0.0004(4) C(1) 0.0211(6) 0.0210(5) 0.0204(5) 0.0019(4) 0.0030(4) 0.0028(4) C(2) 0.0285(7) 0.0172(5) 0.0270(6) 0.0024(5) 0.0021(5) 0.0013(4) C(3) 0.0220(6) 0.0207(6) 0.0262(5) 0.0043(5) 0.0042(5) -0.0021(4) C(4) 0.0233(6) 0.0198(5) 0.0207(5) -0.0023(4) -0.0005(4) -0.0001(4) C(5) 0.0222(6) 0.0139(5) 0.0210(5) 0.0020(4) 0.0021(4) -0.0028(4) C(6) 0.0204(6) 0.0226(6) 0.0338(7) 0.0004(4) 0.0027(5) 0.0026(5) C(7) 0.0260(7) 0.0226(6) 0.0480(8) 0.0018(5) 0.0134(6) 0.0094(5) C(8) 0.0417(8) 0.0256(6) 0.0299(6) 0.0093(6) 0.0141(6) 0.0096(5) C(9) 0.0399(8) 0.0250(6) 0.0198(5) 0.0073(6) 0.0002(5) -0.0011(4) C(10) 0.0275(6) 0.0167(5) 0.0234(5) -0.0003(5) -0.0010(4) -0.0027(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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 O(1) C(1) 1.2135(16) yes . . O(2) C(1) 1.3571(15) yes . . O(2) C(2) 1.4478(17) yes . . N(1) C(1) 1.3386(17) yes . . N(1) C(3) 1.4534(16) yes . . N(1) C(4) 1.4526(15) yes . . C(2) C(3) 1.5308(19) yes . . C(4) C(5) 1.5161(16) yes . . C(5) C(6) 1.3948(18) yes . . C(5) C(10) 1.3898(17) yes . . C(6) C(7) 1.396(2) yes . . C(7) C(8) 1.384(2) yes . . C(8) C(9) 1.387(2) yes . . C(9) C(10) 1.3949(18) yes . . C(2) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(3) H(4) 0.950 no . . C(4) H(5) 0.950 no . . C(4) H(6) 0.950 no . . C(6) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(8) H(9) 0.950 no . . C(9) H(10) 0.950 no . . C(10) H(11) 0.950 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 C(1) O(2) C(2) 109.05(9) yes . . . C(1) N(1) C(3) 112.92(10) yes . . . C(1) N(1) C(4) 122.90(10) yes . . . C(3) N(1) C(4) 123.80(10) yes . . . O(1) C(1) O(2) 122.17(12) yes . . . O(1) C(1) N(1) 127.78(12) yes . . . O(2) C(1) N(1) 110.05(10) yes . . . O(2) C(2) C(3) 105.58(9) yes . . . N(1) C(3) C(2) 100.47(10) yes . . . N(1) C(4) C(5) 113.79(9) yes . . . C(4) C(5) C(6) 119.24(11) yes . . . C(4) C(5) C(10) 121.47(11) yes . . . C(6) C(5) C(10) 119.21(11) yes . . . C(5) C(6) C(7) 120.08(12) yes . . . C(6) C(7) C(8) 120.38(13) yes . . . C(7) C(8) C(9) 119.77(13) yes . . . C(8) C(9) C(10) 120.05(13) yes . . . C(5) C(10) C(9) 120.50(12) yes . . . O(2) C(2) H(1) 110.2 no . . . O(2) C(2) H(2) 110.6 no . . . C(3) C(2) H(1) 110.2 no . . . C(3) C(2) H(2) 110.8 no . . . H(1) C(2) H(2) 109.5 no . . . N(1) C(3) H(3) 111.6 no . . . N(1) C(3) H(4) 111.6 no . . . C(2) C(3) H(3) 111.5 no . . . C(2) C(3) H(4) 112.0 no . . . H(3) C(3) H(4) 109.5 no . . . N(1) C(4) H(5) 108.1 no . . . N(1) C(4) H(6) 108.8 no . . . C(5) C(4) H(5) 108.0 no . . . C(5) C(4) H(6) 108.6 no . . . H(5) C(4) H(6) 109.5 no . . . C(5) C(6) H(7) 119.9 no . . . C(7) C(6) H(7) 120.0 no . . . C(6) C(7) H(8) 119.8 no . . . C(8) C(7) H(8) 119.9 no . . . C(7) C(8) H(9) 119.8 no . . . C(9) C(8) H(9) 120.5 no . . . C(8) C(9) H(10) 119.7 no . . . C(10) C(9) H(10) 120.2 no . . . C(5) C(10) H(11) 119.5 no . . . C(9) C(10) H(11) 120.0 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 C(1) O(2) C(2) C(3) -12.10(13) ? . . . . C(2) O(2) C(1) O(1) -175.05(12) ? . . . . C(2) O(2) C(1) N(1) 5.30(13) ? . . . . C(1) N(1) C(3) C(2) -11.20(13) ? . . . . C(3) N(1) C(1) O(1) -175.26(13) ? . . . . C(3) N(1) C(1) O(2) 4.36(14) ? . . . . C(1) N(1) C(4) C(5) -97.92(13) ? . . . . C(4) N(1) C(1) O(1) -2.0(2) ? . . . . C(4) N(1) C(1) O(2) 177.59(10) ? . . . . C(3) N(1) C(4) C(5) 74.56(14) ? . . . . C(4) N(1) C(3) C(2) 175.65(10) ? . . . . O(2) C(2) C(3) N(1) 13.42(12) ? . . . . N(1) C(4) C(5) C(6) -145.85(11) ? . . . . N(1) C(4) C(5) C(10) 37.19(16) ? . . . . C(4) C(5) C(6) C(7) -177.16(12) ? . . . . C(4) C(5) C(10) C(9) 177.28(11) ? . . . . C(6) C(5) C(10) C(9) 0.32(18) ? . . . . C(10) C(5) C(6) C(7) -0.13(19) ? . . . . C(5) C(6) C(7) C(8) 0.2(2) ? . . . . C(6) C(7) C(8) C(9) -0.4(2) ? . . . . C(7) C(8) C(9) C(10) 0.6(2) ? . . . . C(8) C(9) C(10) C(5) -0.5(2) ? . . . . 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 O(1) C(2) 3.3332(17) ? . 2_446 O(1) C(4) 3.2668(16) ? . 1_455 O(1) C(4) 3.3270(16) ? . 2_456 O(1) C(6) 3.4295(17) ? . 1_455 C(2) O(1) 3.3332(17) ? . 2_546 C(2) C(5) 3.5171(17) ? . 1_545 C(2) C(6) 3.5318(19) ? . 1_545 C(3) C(7) 3.559(2) ? . 1_545 C(4) O(1) 3.2668(16) ? . 1_655 C(4) O(1) 3.3270(16) ? . 2_556 C(5) C(2) 3.5171(17) ? . 1_565 C(6) O(1) 3.4295(17) ? . 1_655 C(6) C(2) 3.5318(19) ? . 1_565 C(7) C(3) 3.559(2) ? . 1_565 O(1) H(2) 2.441 ? . 2_446 O(1) H(3) 3.243 ? . 1_455 O(1) H(3) 3.297 ? . 2_446 O(1) H(5) 2.367 ? . 1_455 O(1) H(5) 3.301 ? . 2_456 O(1) H(6) 2.634 ? . 2_456 O(1) H(7) 2.782 ? . 1_455 O(1) H(7) 3.518 ? . 2_456 O(2) H(2) 3.398 ? . 2_446 O(2) H(3) 2.872 ? . 1_455 O(2) H(3) 3.092 ? . 2_446 O(2) H(5) 3.593 ? . 2_446 O(2) H(7) 3.575 ? . 1_445 O(2) H(8) 3.315 ? . 1_445 O(2) H(10) 3.092 ? . 3_645 N(1) H(10) 3.465 ? . 3_645 C(1) H(2) 3.088 ? . 2_446 C(1) H(3) 3.463 ? . 1_455 C(1) H(3) 3.119 ? . 2_446 C(1) H(5) 3.401 ? . 1_455 C(1) H(10) 3.398 ? . 3_645 C(2) H(5) 3.484 ? . 2_446 C(2) H(8) 3.466 ? . 1_445 C(2) H(10) 3.081 ? . 3_645 C(3) H(9) 3.539 ? . 3_745 C(3) H(10) 3.160 ? . 3_645 C(4) H(2) 3.486 ? . 1_565 C(4) H(2) 3.497 ? . 2_546 C(4) H(6) 3.423 ? . 2_556 C(4) H(7) 3.440 ? . 2_456 C(5) H(1) 3.077 ? . 1_565 C(5) H(2) 3.123 ? . 1_565 C(5) H(9) 3.113 ? . 3_745 C(6) H(1) 3.219 ? . 1_565 C(6) H(2) 3.250 ? . 1_565 C(6) H(3) 3.441 ? . 1_565 C(6) H(6) 3.546 ? . 2_556 C(6) H(9) 3.036 ? . 3_745 C(6) H(11) 3.430 ? . 1_655 C(7) H(1) 3.195 ? . 1_565 C(7) H(3) 3.416 ? . 1_565 C(7) H(4) 3.214 ? . 1_565 C(7) H(4) 3.465 ? . 3_755 C(7) H(9) 3.305 ? . 3_745 C(8) H(1) 3.027 ? . 1_565 C(8) H(4) 3.407 ? . 1_565 C(8) H(4) 3.124 ? . 3_755 C(8) H(8) 3.388 ? . 3_745 C(8) H(11) 3.156 ? . 3_655 C(9) H(1) 2.872 ? . 1_565 C(9) H(1) 3.382 ? . 3_655 C(9) H(4) 3.598 ? . 3_655 C(9) H(8) 3.443 ? . 1_455 C(9) H(8) 2.952 ? . 3_745 C(9) H(11) 3.181 ? . 3_655 C(10) H(1) 2.891 ? . 1_565 C(10) H(2) 3.508 ? . 1_565 C(10) H(8) 3.213 ? . 3_745 C(10) H(9) 3.529 ? . 3_645 C(10) H(9) 3.439 ? . 3_745 C(10) H(10) 3.332 ? . 3_645 H(1) C(5) 3.077 ? . 1_545 H(1) C(6) 3.219 ? . 1_545 H(1) C(7) 3.195 ? . 1_545 H(1) C(8) 3.027 ? . 1_545 H(1) C(9) 2.872 ? . 1_545 H(1) C(9) 3.382 ? . 3_645 H(1) C(10) 2.891 ? . 1_545 H(1) H(7) 3.383 ? . 1_445 H(1) H(8) 2.806 ? . 1_445 H(1) H(9) 3.549 ? . 1_545 H(1) H(10) 3.334 ? . 1_545 H(1) H(10) 2.659 ? . 3_645 H(1) H(11) 3.350 ? . 1_545 H(2) O(1) 2.441 ? . 2_546 H(2) O(2) 3.398 ? . 2_546 H(2) C(1) 3.088 ? . 2_546 H(2) C(4) 3.486 ? . 1_545 H(2) C(4) 3.497 ? . 2_446 H(2) C(5) 3.123 ? . 1_545 H(2) C(6) 3.250 ? . 1_545 H(2) C(10) 3.508 ? . 1_545 H(2) H(3) 3.262 ? . 2_446 H(2) H(5) 2.704 ? . 2_446 H(2) H(6) 2.912 ? . 1_545 H(2) H(7) 3.514 ? . 1_545 H(3) O(1) 3.243 ? . 1_655 H(3) O(1) 3.297 ? . 2_546 H(3) O(2) 2.872 ? . 1_655 H(3) O(2) 3.092 ? . 2_546 H(3) C(1) 3.463 ? . 1_655 H(3) C(1) 3.119 ? . 2_546 H(3) C(6) 3.441 ? . 1_545 H(3) C(7) 3.416 ? . 1_545 H(3) H(2) 3.262 ? . 2_546 H(3) H(7) 3.445 ? . 1_545 H(3) H(8) 3.401 ? . 1_545 H(4) C(7) 3.214 ? . 1_545 H(4) C(7) 3.465 ? . 3_745 H(4) C(8) 3.407 ? . 1_545 H(4) C(8) 3.124 ? . 3_745 H(4) C(9) 3.598 ? . 3_645 H(4) H(8) 3.223 ? . 1_545 H(4) H(8) 3.402 ? . 3_745 H(4) H(9) 3.539 ? . 1_545 H(4) H(9) 2.794 ? . 3_745 H(4) H(10) 2.657 ? . 3_645 H(5) O(1) 2.367 ? . 1_655 H(5) O(1) 3.301 ? . 2_556 H(5) O(2) 3.593 ? . 2_546 H(5) C(1) 3.401 ? . 1_655 H(5) C(2) 3.484 ? . 2_546 H(5) H(2) 2.704 ? . 2_546 H(5) H(6) 2.723 ? . 2_556 H(5) H(7) 3.476 ? . 2_456 H(6) O(1) 2.634 ? . 2_556 H(6) C(4) 3.423 ? . 2_456 H(6) C(6) 3.546 ? . 2_456 H(6) H(2) 2.912 ? . 1_565 H(6) H(5) 2.723 ? . 2_456 H(6) H(6) 3.372 ? . 2_456 H(6) H(6) 3.372 ? . 2_556 H(6) H(7) 2.723 ? . 2_456 H(7) O(1) 2.782 ? . 1_655 H(7) O(1) 3.518 ? . 2_556 H(7) O(2) 3.575 ? . 1_665 H(7) C(4) 3.440 ? . 2_556 H(7) H(1) 3.383 ? . 1_665 H(7) H(2) 3.514 ? . 1_565 H(7) H(3) 3.445 ? . 1_565 H(7) H(5) 3.476 ? . 2_556 H(7) H(6) 2.723 ? . 2_556 H(7) H(9) 3.360 ? . 3_745 H(7) H(11) 3.103 ? . 1_655 H(8) O(2) 3.315 ? . 1_665 H(8) C(2) 3.466 ? . 1_665 H(8) C(8) 3.388 ? . 3_755 H(8) C(9) 3.443 ? . 1_655 H(8) C(9) 2.952 ? . 3_755 H(8) C(10) 3.213 ? . 3_755 H(8) H(1) 2.806 ? . 1_665 H(8) H(3) 3.401 ? . 1_565 H(8) H(4) 3.223 ? . 1_565 H(8) H(4) 3.402 ? . 3_755 H(8) H(10) 3.128 ? . 1_655 H(8) H(10) 3.041 ? . 3_755 H(8) H(11) 3.430 ? . 1_655 H(8) H(11) 3.470 ? . 3_755 H(9) C(3) 3.539 ? . 3_755 H(9) C(5) 3.113 ? . 3_755 H(9) C(6) 3.036 ? . 3_755 H(9) C(7) 3.305 ? . 3_755 H(9) C(10) 3.529 ? . 3_655 H(9) C(10) 3.439 ? . 3_755 H(9) H(1) 3.549 ? . 1_565 H(9) H(4) 3.539 ? . 1_565 H(9) H(4) 2.794 ? . 3_755 H(9) H(7) 3.360 ? . 3_755 H(9) H(11) 2.655 ? . 3_655 H(10) O(2) 3.092 ? . 3_655 H(10) N(1) 3.465 ? . 3_655 H(10) C(1) 3.398 ? . 3_655 H(10) C(2) 3.081 ? . 3_655 H(10) C(3) 3.160 ? . 3_655 H(10) C(10) 3.332 ? . 3_655 H(10) H(1) 3.334 ? . 1_565 H(10) H(1) 2.659 ? . 3_655 H(10) H(4) 2.657 ? . 3_655 H(10) H(8) 3.128 ? . 1_455 H(10) H(8) 3.041 ? . 3_745 H(10) H(11) 2.703 ? . 3_655 H(11) C(6) 3.430 ? . 1_455 H(11) C(8) 3.156 ? . 3_645 H(11) C(9) 3.181 ? . 3_645 H(11) H(1) 3.350 ? . 1_565 H(11) H(7) 3.103 ? . 1_455 H(11) H(8) 3.430 ? . 1_455 H(11) H(8) 3.470 ? . 3_745 H(11) H(9) 2.655 ? . 3_645 H(11) H(10) 2.703 ? . 3_645 #============================================================================== # 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 #==============================================================================