# Electronic Supplementary Material (ESI) for Chemical Communications # 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_6 _chemical_formula_sum 'C9 H13 N O3' _chemical_formula_moiety 'C9 H13 N O3' _chemical_formula_weight 183.21 _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 10.280(4) _cell_length_b 7.879(3) _cell_length_c 11.691(5) _cell_angle_alpha 90.0000 _cell_angle_beta 96.844(10) _cell_angle_gamma 90.0000 _cell_volume 940.2(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2946 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.294 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 392.00 _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.573 _exptl_absorpt_correction_T_max 0.990 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 5782 _diffrn_reflns_av_R_equivalents 0.0661 _diffrn_reflns_theta_min 1.995 _diffrn_reflns_theta_max 25.331 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _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 1714 _reflns_number_gt 1339 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1483 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 1714 _refine_ls_number_parameters 118 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0090P] 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 0.000 _refine_diff_density_max 0.220 _refine_diff_density_min -0.280 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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) ; 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) ; #============================================================================== # 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 O1 O 0.61862(12) -0.33905(17) 0.64700(12) 0.0387(5) Uani 1.0 4 d . . . O7 O 0.92449(11) 0.08905(14) 0.82328(11) 0.0290(4) Uani 1.0 4 d . . . O8 O 0.74219(10) 0.11429(14) 0.91659(10) 0.0246(4) Uani 1.0 4 d . . . N4 N 0.75636(12) -0.09901(16) 0.79433(12) 0.0230(4) Uani 1.0 4 d . . . C2 C 0.75109(17) -0.3071(3) 0.64698(17) 0.0292(5) Uani 1.0 4 d . . . C3 C 0.81774(17) -0.1963(2) 0.71451(16) 0.0252(5) Uani 1.0 4 d . . . C5 C 0.62762(16) -0.1518(2) 0.80860(16) 0.0249(5) Uani 1.0 4 d . . . C6 C 0.56676(17) -0.2640(3) 0.73860(18) 0.0308(5) Uani 1.0 4 d . . . C7 C 0.81727(16) 0.0420(2) 0.84423(15) 0.0224(5) Uani 1.0 4 d . . . C9 C 0.78270(17) 0.2772(2) 0.97545(16) 0.0253(5) Uani 1.0 4 d . . . C10 C 0.78426(19) 0.4158(2) 0.88554(17) 0.0320(5) Uani 1.0 4 d . . . C11 C 0.91383(18) 0.2579(3) 1.04862(17) 0.0337(5) Uani 1.0 4 d . . . C12 C 0.67367(19) 0.3042(3) 1.04927(18) 0.0340(5) Uani 1.0 4 d . . . H2 H 0.7967 -0.3693 0.5947 0.0350 Uiso 1.0 4 calc R . . H3 H 0.9086 -0.1814 0.7096 0.0302 Uiso 1.0 4 calc R . . H5 H 0.5850 -0.1056 0.8693 0.0299 Uiso 1.0 4 calc R . . H6 H 0.4807 -0.2961 0.7517 0.0369 Uiso 1.0 4 calc R . . H10A H 0.6963 0.4289 0.8440 0.0384 Uiso 1.0 4 calc R . . H10B H 0.8458 0.3851 0.8311 0.0384 Uiso 1.0 4 calc R . . H10C H 0.8117 0.5231 0.9235 0.0384 Uiso 1.0 4 calc R . . H11A H 0.9319 0.3596 1.0961 0.0404 Uiso 1.0 4 calc R . . H11B H 0.9829 0.2434 0.9985 0.0404 Uiso 1.0 4 calc R . . H11C H 0.9115 0.1583 1.0985 0.0404 Uiso 1.0 4 calc R . . H12A H 0.6897 0.4090 1.0938 0.0407 Uiso 1.0 4 calc R . . H12B H 0.6705 0.2080 1.1020 0.0407 Uiso 1.0 4 calc R . . H12C H 0.5899 0.3131 0.9999 0.0407 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 O1 0.0310(8) 0.0449(9) 0.0401(10) -0.0034(7) 0.0045(7) -0.0178(7) O7 0.0237(8) 0.0315(7) 0.0328(9) -0.0047(6) 0.0080(6) -0.0012(6) O8 0.0255(7) 0.0234(7) 0.0255(8) -0.0032(5) 0.0060(6) -0.0052(5) N4 0.0192(8) 0.0238(8) 0.0266(10) -0.0002(6) 0.0050(7) -0.0015(7) C2 0.0301(11) 0.0308(10) 0.0276(12) 0.0031(9) 0.0078(9) -0.0009(8) C3 0.0239(10) 0.0261(9) 0.0268(11) 0.0023(8) 0.0081(8) 0.0009(8) C5 0.0223(10) 0.0224(9) 0.0308(11) 0.0016(8) 0.0063(8) 0.0007(8) C6 0.0232(10) 0.0300(10) 0.0397(12) 0.0012(8) 0.0063(9) -0.0043(9) C7 0.0237(10) 0.0231(9) 0.0201(10) 0.0009(7) 0.0018(8) 0.0030(7) C9 0.0283(10) 0.0206(9) 0.0271(11) -0.0030(8) 0.0033(9) -0.0039(8) C10 0.0361(11) 0.0257(10) 0.0336(12) -0.0022(9) 0.0016(9) 0.0026(8) C11 0.0348(12) 0.0365(11) 0.0286(12) -0.0029(9) -0.0010(9) -0.0031(9) C12 0.0383(12) 0.0319(10) 0.0325(12) -0.0026(9) 0.0077(10) -0.0080(9) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _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 O1 C2 1.385(3) yes . . O1 C6 1.385(3) yes . . O7 C7 1.215(2) yes . . O8 C7 1.339(3) yes . . O8 C9 1.492(2) yes . . N4 C3 1.413(3) yes . . N4 C5 1.416(3) yes . . N4 C7 1.371(2) yes . . C2 C3 1.314(3) yes . . C5 C6 1.312(3) yes . . C9 C10 1.517(3) yes . . C9 C11 1.516(3) yes . . C9 C12 1.509(3) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 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 C2 O1 C6 113.06(14) yes . . . C7 O8 C9 120.49(13) yes . . . C3 N4 C5 114.55(14) yes . . . C3 N4 C7 120.22(14) yes . . . C5 N4 C7 125.02(15) yes . . . O1 C2 C3 124.28(18) yes . . . N4 C3 C2 121.02(17) yes . . . N4 C5 C6 120.50(17) yes . . . O1 C6 C5 124.85(17) yes . . . O7 C7 O8 127.06(15) yes . . . O7 C7 N4 122.74(16) yes . . . O8 C7 N4 110.20(14) yes . . . O8 C9 C10 108.98(15) yes . . . O8 C9 C11 110.77(14) yes . . . O8 C9 C12 101.51(14) yes . . . C10 C9 C11 112.40(15) yes . . . C10 C9 C12 111.39(15) yes . . . C11 C9 C12 111.26(16) yes . . . O1 C2 H2 117.858 no . . . C3 C2 H2 117.861 no . . . N4 C3 H3 119.489 no . . . C2 C3 H3 119.490 no . . . N4 C5 H5 119.748 no . . . C6 C5 H5 119.753 no . . . O1 C6 H6 117.579 no . . . C5 C6 H6 117.568 no . . . C9 C10 H10A 109.477 no . . . C9 C10 H10B 109.471 no . . . C9 C10 H10C 109.471 no . . . H10A C10 H10B 109.472 no . . . H10A C10 H10C 109.470 no . . . H10B C10 H10C 109.467 no . . . C9 C11 H11A 109.473 no . . . C9 C11 H11B 109.471 no . . . C9 C11 H11C 109.474 no . . . H11A C11 H11B 109.468 no . . . H11A C11 H11C 109.470 no . . . H11B C11 H11C 109.471 no . . . C9 C12 H12A 109.474 no . . . C9 C12 H12B 109.471 no . . . C9 C12 H12C 109.474 no . . . H12A C12 H12B 109.471 no . . . H12A C12 H12C 109.469 no . . . H12B C12 H12C 109.468 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 C2 O1 C6 C5 10.6(3) no . . . . C6 O1 C2 C3 -10.3(3) no . . . . C7 O8 C9 C10 64.49(17) no . . . . C7 O8 C9 C11 -59.67(18) no . . . . C7 O8 C9 C12 -177.89(12) no . . . . C9 O8 C7 O7 4.7(3) no . . . . C9 O8 C7 N4 -175.64(12) no . . . . C3 N4 C5 C6 -10.3(2) no . . . . C5 N4 C3 C2 10.5(3) no . . . . C3 N4 C7 O7 -0.2(3) no . . . . C3 N4 C7 O8 -179.96(13) no . . . . C7 N4 C3 C2 -164.57(14) no . . . . C5 N4 C7 O7 -174.76(14) no . . . . C5 N4 C7 O8 5.5(2) no . . . . C7 N4 C5 C6 164.52(14) no . . . . O1 C2 C3 N4 -0.1(3) no . . . . N4 C5 C6 O1 -0.4(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 N4 2.823(2) no . . O7 C3 2.747(3) no . . O7 C5 3.580(3) no . . O7 C9 2.847(3) no . . O7 C10 3.080(3) no . . O7 C11 2.965(3) no . . O8 C3 3.551(3) no . . O8 C5 2.650(2) no . . C2 C5 2.692(3) no . . C3 C6 2.682(3) no . . C7 C10 3.011(3) no . . C7 C11 3.004(3) no . . O7 C2 3.411(3) no . 2_756 O7 C3 3.218(3) no . 2_756 O7 C11 3.448(3) no . 3_757 O7 C11 3.420(3) no . 4_554 O8 C6 3.595(3) no . 2_656 C2 O7 3.411(3) no . 2_746 C2 C10 3.526(3) no . 1_545 C3 O7 3.218(3) no . 2_746 C6 O8 3.595(3) no . 2_646 C10 C2 3.526(3) no . 1_565 C11 O7 3.448(3) no . 3_757 C11 O7 3.420(3) no . 4_555 O1 H3 3.2320 no . . O1 H5 3.2360 no . . O7 H3 2.5061 no . . O7 H10A 3.5872 no . . O7 H10B 2.4744 no . . O7 H11B 2.3961 no . . O7 H11C 3.2826 no . . O8 H5 2.3888 no . . O8 H10A 2.6441 no . . O8 H10B 2.6349 no . . O8 H10C 3.2982 no . . O8 H11A 3.3119 no . . O8 H11B 2.7404 no . . O8 H11C 2.6063 no . . O8 H12A 3.2006 no . . O8 H12B 2.4836 no . . O8 H12C 2.4930 no . . N4 H2 3.2226 no . . N4 H6 3.2176 no . . C2 H6 3.1692 no . . C3 H5 3.2468 no . . C5 H3 3.2456 no . . C6 H2 3.1710 no . . C7 H3 2.6091 no . . C7 H5 2.7031 no . . C7 H10A 3.2923 no . . C7 H10B 2.7261 no . . C7 H11B 2.8173 no . . C7 H11C 3.1517 no . . C10 H11A 2.7695 no . . C10 H11B 2.6680 no . . C10 H11C 3.3545 no . . C10 H12A 2.7279 no . . C10 H12B 3.3405 no . . C10 H12C 2.6590 no . . C11 H10A 3.3563 no . . C11 H10B 2.7456 no . . C11 H10C 2.6909 no . . C11 H12A 2.7008 no . . C11 H12B 2.6780 no . . C11 H12C 3.3387 no . . C12 H10A 2.6289 no . . C12 H10B 3.3349 no . . C12 H10C 2.7656 no . . C12 H11A 2.6812 no . . C12 H11B 3.3374 no . . C12 H11C 2.7009 no . . H2 H3 2.2252 no . . H5 H6 2.2227 no . . H10A H11B 3.5797 no . . H10A H12A 2.9339 no . . H10A H12B 3.5197 no . . H10A H12C 2.4133 no . . H10B H11A 3.1261 no . . H10B H11B 2.5312 no . . H10B H11C 3.5951 no . . H10B H12C 3.5178 no . . H10C H11A 2.5816 no . . H10C H11B 2.8906 no . . H10C H12A 2.6349 no . . H10C H12C 3.0364 no . . H11A H12A 2.5164 no . . H11A H12B 2.9483 no . . H11A H12C 3.5793 no . . H11B H12A 3.5821 no . . H11B H12B 3.5751 no . . H11C H12A 3.0121 no . . H11C H12B 2.5130 no . . H11C H12C 3.5826 no . . O1 H5 2.9556 no . 2_646 O1 H5 3.2527 no . 4_544 O1 H10A 2.9744 no . 1_545 O1 H12A 3.5369 no . 4_554 O1 H12B 3.0132 no . 4_544 O1 H12C 2.8470 no . 2_646 O7 H2 2.9299 no . 2_756 O7 H3 2.5537 no . 2_756 O7 H10B 3.5254 no . 2_746 O7 H11A 2.6961 no . 4_554 O7 H11B 3.4110 no . 3_757 O7 H11C 2.6664 no . 3_757 O7 H11C 3.2862 no . 4_554 O7 H12A 3.3879 no . 4_554 O8 H2 2.8459 no . 4_545 O8 H6 2.9234 no . 2_656 N4 H2 3.4957 no . 4_545 N4 H6 3.4077 no . 2_656 N4 H10C 3.3565 no . 1_545 N4 H11B 3.5772 no . 3_757 N4 H11C 3.5249 no . 3_757 N4 H12A 2.7968 no . 4_554 C2 H5 3.5502 no . 4_544 C2 H10A 3.2034 no . 1_545 C2 H10B 3.3111 no . 1_545 C2 H10C 3.4856 no . 1_545 C2 H10C 3.5513 no . 4_554 C2 H11B 3.4109 no . 2_746 C2 H11C 3.3051 no . 4_544 C2 H12A 3.2445 no . 4_554 C2 H12B 3.2923 no . 4_544 C3 H10B 3.5671 no . 1_545 C3 H10C 3.3012 no . 1_545 C3 H11A 3.4386 no . 3_757 C3 H11A 3.2735 no . 4_554 C3 H11B 3.4412 no . 2_746 C3 H11C 3.3410 no . 3_757 C3 H12A 2.8988 no . 4_554 C5 H2 3.5851 no . 4_545 C5 H6 3.0669 no . 2_656 C5 H10A 3.3934 no . 1_545 C5 H10C 3.3678 no . 1_545 C5 H12A 3.2794 no . 4_554 C5 H12B 3.3830 no . 3_657 C5 H12C 3.5807 no . 3_657 C6 H5 3.2870 no . 2_646 C6 H10A 2.9591 no . 1_545 C6 H10A 3.1510 no . 2_646 C6 H10C 3.5399 no . 1_545 C6 H12A 3.5770 no . 4_554 C6 H12B 3.2711 no . 3_657 C6 H12C 3.1094 no . 2_646 C7 H2 3.2587 no . 4_545 C7 H6 3.3838 no . 2_656 C7 H11A 3.3490 no . 4_554 C7 H11B 3.4285 no . 3_757 C7 H11C 3.2043 no . 3_757 C7 H12A 3.0860 no . 4_554 C9 H2 3.4996 no . 4_545 C10 H3 3.5537 no . 2_756 C10 H6 3.4266 no . 2_656 C10 H11A 3.3975 no . 3_767 C10 H12B 3.5189 no . 4_554 C11 H2 3.3571 no . 4_545 C11 H3 3.2335 no . 3_757 C11 H10C 3.2900 no . 3_767 C12 H5 3.3207 no . 3_657 C12 H6 2.9691 no . 3_657 H2 O7 2.9299 no . 2_746 H2 O8 2.8459 no . 4_544 H2 N4 3.4957 no . 4_544 H2 C5 3.5851 no . 4_544 H2 C7 3.2587 no . 4_544 H2 C9 3.4996 no . 4_544 H2 C11 3.3571 no . 4_544 H2 H5 3.2175 no . 4_544 H2 H10A 3.5788 no . 1_545 H2 H10B 3.3620 no . 1_545 H2 H10C 3.3980 no . 4_554 H2 H11B 2.7737 no . 2_746 H2 H11C 2.5629 no . 4_544 H2 H12B 2.9732 no . 4_544 H3 O7 2.5537 no . 2_746 H3 C10 3.5537 no . 2_746 H3 C11 3.2335 no . 3_757 H3 H10B 2.6756 no . 2_746 H3 H10C 3.5977 no . 4_554 H3 H11A 2.9886 no . 3_757 H3 H11A 2.8843 no . 4_554 H3 H11B 2.8567 no . 2_746 H3 H11B 3.4960 no . 3_757 H3 H11C 2.7375 no . 3_757 H3 H12A 3.2823 no . 4_554 H5 O1 2.9556 no . 2_656 H5 O1 3.2527 no . 4_545 H5 C2 3.5502 no . 4_545 H5 C6 3.2870 no . 2_656 H5 C12 3.3207 no . 3_657 H5 H2 3.2175 no . 4_545 H5 H6 2.8601 no . 2_656 H5 H10A 3.5965 no . 2_646 H5 H12B 2.8059 no . 3_657 H5 H12C 2.9829 no . 3_657 H6 O8 2.9234 no . 2_646 H6 N4 3.4077 no . 2_646 H6 C5 3.0669 no . 2_646 H6 C7 3.3838 no . 2_646 H6 C10 3.4266 no . 2_646 H6 C12 2.9691 no . 3_657 H6 H5 2.8601 no . 2_646 H6 H10A 3.1936 no . 1_545 H6 H10A 2.6867 no . 2_646 H6 H12A 2.8062 no . 3_657 H6 H12B 2.5409 no . 3_657 H6 H12C 3.0682 no . 2_646 H6 H12C 3.0788 no . 3_657 H10A O1 2.9744 no . 1_565 H10A C2 3.2034 no . 1_565 H10A C5 3.3934 no . 1_565 H10A C6 2.9591 no . 1_565 H10A C6 3.1510 no . 2_656 H10A H2 3.5788 no . 1_565 H10A H5 3.5965 no . 2_656 H10A H6 3.1936 no . 1_565 H10A H6 2.6867 no . 2_656 H10A H12B 3.0096 no . 4_554 H10B O7 3.5254 no . 2_756 H10B C2 3.3111 no . 1_565 H10B C3 3.5671 no . 1_565 H10B H2 3.3620 no . 1_565 H10B H3 2.6756 no . 2_756 H10B H11A 3.0867 no . 3_767 H10B H11A 3.5531 no . 4_554 H10B H11C 2.8985 no . 4_554 H10B H12B 3.1317 no . 4_554 H10C N4 3.3565 no . 1_565 H10C C2 3.4856 no . 1_565 H10C C2 3.5513 no . 4_555 H10C C3 3.3012 no . 1_565 H10C C5 3.3678 no . 1_565 H10C C6 3.5399 no . 1_565 H10C C11 3.2900 no . 3_767 H10C H2 3.3980 no . 4_555 H10C H3 3.5977 no . 4_555 H10C H11A 2.8282 no . 3_767 H10C H11B 2.8665 no . 3_767 H11A O7 2.6961 no . 4_555 H11A C3 3.4386 no . 3_757 H11A C3 3.2735 no . 4_555 H11A C7 3.3490 no . 4_555 H11A C10 3.3975 no . 3_767 H11A H3 2.9886 no . 3_757 H11A H3 2.8843 no . 4_555 H11A H10B 3.0867 no . 3_767 H11A H10B 3.5531 no . 4_555 H11A H10C 2.8282 no . 3_767 H11A H11A 3.5582 no . 3_767 H11A H11B 3.4654 no . 3_767 H11B O7 3.4110 no . 3_757 H11B N4 3.5772 no . 3_757 H11B C2 3.4109 no . 2_756 H11B C3 3.4412 no . 2_756 H11B C7 3.4285 no . 3_757 H11B H2 2.7737 no . 2_756 H11B H3 2.8567 no . 2_756 H11B H3 3.4960 no . 3_757 H11B H10C 2.8665 no . 3_767 H11B H11A 3.4654 no . 3_767 H11B H11C 3.5743 no . 3_757 H11C O7 2.6664 no . 3_757 H11C O7 3.2862 no . 4_555 H11C N4 3.5249 no . 3_757 H11C C2 3.3051 no . 4_545 H11C C3 3.3410 no . 3_757 H11C C7 3.2043 no . 3_757 H11C H2 2.5629 no . 4_545 H11C H3 2.7375 no . 3_757 H11C H10B 2.8985 no . 4_555 H11C H11B 3.5743 no . 3_757 H12A O1 3.5369 no . 4_555 H12A O7 3.3879 no . 4_555 H12A N4 2.7968 no . 4_555 H12A C2 3.2445 no . 4_555 H12A C3 2.8988 no . 4_555 H12A C5 3.2794 no . 4_555 H12A C6 3.5770 no . 4_555 H12A C7 3.0860 no . 4_555 H12A H3 3.2823 no . 4_555 H12A H6 2.8062 no . 3_657 H12B O1 3.0132 no . 4_545 H12B C2 3.2923 no . 4_545 H12B C5 3.3830 no . 3_657 H12B C6 3.2711 no . 3_657 H12B C10 3.5189 no . 4_555 H12B H2 2.9732 no . 4_545 H12B H5 2.8059 no . 3_657 H12B H6 2.5409 no . 3_657 H12B H10A 3.0096 no . 4_555 H12B H10B 3.1317 no . 4_555 H12C O1 2.8470 no . 2_656 H12C C5 3.5807 no . 3_657 H12C C6 3.1094 no . 2_656 H12C H5 2.9829 no . 3_657 H12C H6 3.0682 no . 2_656 H12C H6 3.0788 no . 3_657 H12C H12C 3.4780 no . 3_667 #============================================================================== #============================================================================== # 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 956939'