#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/93/2019355.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the Crystal Eye server at # http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the # Peter Murray-Rust laboratory. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2019355 loop_ _publ_author_name 'Zhurov, Vladimir V.' 'Zhurova, Elizabeth A.' 'Stash, Adam I.' 'Pinkerton, A. Alan' _publ_section_title ; Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section A Foundations of Crystallography' _journal_page_first 160 _journal_page_last 173 _journal_paper_doi 10.1107/S0108767310052219 _journal_volume 67 _journal_year 2011 _chemical_formula_moiety 'C3 H6 N6 O6 ' _chemical_formula_sum 'C3 H6 N6 O6' _chemical_formula_weight 222.14 _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_type_scat_source 'Volkov et al, (2006)' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_formula_units_Z 8 _cell_length_a 11.3790(2) _cell_length_b 10.5694(2) _cell_length_c 13.1314(2) _cell_measurement_reflns_used 120142 _cell_measurement_temperature 20.0(1) _cell_measurement_theta_max 69.98 _cell_measurement_theta_min 3.055 _cell_volume 1579.30(5) _computing_cell_refinement 'Otwinowski & Minor (1997)' _computing_data_collection CrystalClear,(2005) _computing_data_reduction 'Zhurov et al,(2005)' _computing_molecular_graphics 'Volkov et al, (2006)' _computing_publication_material 'Volkov et al, (2006)' _computing_structure_refinement 'Volkov et al, (2006)' _computing_structure_solution 'Sheldrick (1997)' _diffrn_ambient_temperature 20.0(1) _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 0.70 _diffrn_measurement_device 'Rigaku R-axis Rapid' _diffrn_measurement_method w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0191 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 120142 _diffrn_reflns_theta_full 28.28 _diffrn_reflns_theta_max 69.98 _exptl_absorpt_coefficient_mu 0.178 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.868 _exptl_crystal_description 'pyramid ' _exptl_crystal_F_000 912.0 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.19 _refine_diff_density_min -0.20 _refine_ls_extinction_coef 0.0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.86 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 604 _refine_ls_number_reflns 8057 _refine_ls_R_factor_gt 0.0149 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc w2 = q/[s^2^(Fo^2^) + (0.006 P)^2^ + 0.012 P + 0.00 + 0.00 sin(th)] where P = (1.0000 Fo^2^ + 0.0000 Fc^2^) q = 1.0 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0112 _reflns_number_gt 8057 _reflns_number_total 10651 _reflns_threshold_expression 'I>3\s, non-overlapped & non-partial reflections' _cod_data_source_file sh5121sup1.cif _cod_data_source_block RDX20KHarmonic _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_original_sg_symbol_H-M Pbca _cod_original_formula_sum 'C3 H6 N6 O6 ' _cod_database_code 2019355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,-Y,1/2+Z 3 -X,1/2+Y,1/2-Z 4 1/2+X,1/2-Y,-Z 5 -X,-Y,-Z 6 1/2+X,+Y,1/2-Z 7 +X,1/2-Y,1/2+Z 8 1/2-X,1/2+Y,+Z loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 O(1) N(4) Y O(1) O(2) X O(2) N(4) Y O(2) O(1) X O(3) N(5) Y O(3) O(4) X O(4) N(5) Y O(4) O(3) X O(5) N(6) Y O(5) O(6) X O(6) N(6) Y O(6) O(5) X N(1) N(4) X N(1) C(2) Y N(2) N(5) X N(2) C(3) Y N(3) N(6) X N(3) C(1) Y N(4) N(1) X N(4) O(1) Y N(5) N(2) X N(5) O(3) Y N(6) N(3) X N(6) O(5) Y C(1) DUM0 Z C(1) N(3) Y C(2) DUM1 Z C(2) N(1) Y C(3) DUM2 Z C(3) N(2) Y H(1A) C(1) Z H(1A) H(1B) Y H(1B) C(1) Z H(1B) H(1A) Y H(2A) C(2) Z H(2A) H(2B) Y H(2B) C(2) Z H(2B) H(2A) Y H(3A) C(3) Z H(3A) H(3B) Y H(3B) C(3) Z H(3B) H(3A) Y loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_kappa_prime1 _atom_rho_multipole_kappa_prime2 _atom_rho_multipole_kappa_prime3 _atom_rho_multipole_kappa_prime4 _atom_rho_multipole_radial_slater_n0 _atom_rho_multipole_radial_slater_zeta0 _atom_rho_multipole_radial_slater_n1 _atom_rho_multipole_radial_slater_zeta1 _atom_rho_multipole_radial_slater_n2 _atom_rho_multipole_radial_slater_zeta2 _atom_rho_multipole_radial_slater_n3 _atom_rho_multipole_radial_slater_zeta3 _atom_rho_multipole_radial_slater_n4 _atom_rho_multipole_radial_slater_zeta4 O(1) 6.059(14) 0 0.001(5) -0.120(6) -0.020(5) -0.039(5) 0.013(4) -0.016(5) 0.137(5) 0.011(5) -0.000(4) -0.000(4) -0.014(4) 0.009(4) 0.004(4) -0.006(4) -0.033(4) -0.001(6) -0.001(5) -0.007(5) 0.001(5) -0.002(5) -0.008(5) 0.007(5) 0.022(5) 0.004(5) 0.9937(8) 0.999(12) 0.999469 0.999469 0.999469 0.999469 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(2) 6.095(14) 0 0.003(5) -0.102(6) 0.000(5) -0.039(5) -0.013(5) 0.001(5) 0.131(5) 0.008(5) 0.007(5) -0.001(4) -0.021(5) -0.004(4) -0.006(4) -0.011(4) -0.038(5) 0.002(6) 0.000(5) 0.002(5) 0.012(5) -0.002(5) -0.005(6) -0.007(5) 0.020(5) -0.001(5) 0.9937(8) 0.999(12) 0.999469 0.999469 0.999469 0.999469 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(3) 6.060(14) 0 0.006(5) -0.110(6) 0.003(6) -0.031(6) 0.005(5) 0.002(6) 0.124(5) 0.004(5) -0.002(5) -0.003(4) -0.017(5) 0.001(4) -0.003(5) -0.013(4) -0.026(4) 0.012(6) 0.005(5) 0.000(6) 0.020(6) 0.001(6) 0.006(6) 0.002(5) 0.006(5) -0.009(5) 0.9937(8) 0.999(12) 0.999469 0.999469 0.999469 0.999469 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(4) 6.072(13) 0 0.006(5) -0.124(5) 0.000(5) -0.036(5) -0.005(5) 0.003(5) 0.144(5) 0.019(5) -0.004(5) -0.004(4) -0.013(5) 0.002(4) -0.003(4) -0.010(4) -0.027(4) 0.009(6) -0.004(5) -0.002(5) -0.004(5) -0.009(5) 0.004(5) -0.004(5) 0.003(5) -0.003(5) 0.9937(8) 0.999(12) 0.999469 0.999469 0.999469 0.999469 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(5) 6.047(13) 0 -0.001(5) -0.138(5) 0.004(5) -0.032(5) 0.005(5) 0.010(5) 0.159(5) 0.015(5) 0.001(4) -0.003(4) -0.014(4) -0.009(4) 0.000(4) -0.008(4) -0.032(4) 0.012(6) -0.001(5) 0.005(5) -0.004(5) -0.008(5) 0.004(5) -0.005(5) 0.004(5) -0.007(5) 0.9937(8) 0.999(12) 0.999469 0.999469 0.999469 0.999469 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(6) 6.086(13) 0 0.001(5) -0.103(6) -0.011(5) -0.024(5) 0.011(5) -0.004(5) 0.121(5) -0.009(5) 0.006(5) -0.002(4) -0.023(5) 0.010(4) -0.001(4) -0.006(4) -0.031(5) 0.007(6) -0.003(5) 0.005(5) 0.017(5) 0.005(5) -0.001(5) 0.008(5) 0.011(5) -0.011(5) 0.9937(8) 0.999(12) 0.999469 0.999469 0.999469 0.999469 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 N(1) 4.92(2) 0 -0.056(5) -0.006(6) 0.042(5) 0.067(5) -0.002(4) -0.023(5) -0.052(5) 0.010(5) 0.027(5) -0.007(4) -0.022(5) 0.031(5) -0.035(5) 0.127(5) -0.000(5) 0.013(6) 0.001(5) -0.007(6) -0.010(6) 0.004(6) -0.021(6) -0.003(6) -0.003(6) 0.009(6) 0.9984(13) 1.065(14) 1.065268 1.065268 1.065268 1.065268 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(2) 4.92(2) 0 -0.068(5) -0.012(5) -0.069(5) 0.092(5) 0.006(4) 0.044(5) -0.073(5) -0.011(5) -0.033(5) -0.026(4) -0.041(5) -0.030(5) 0.037(5) 0.117(5) -0.013(5) 0.016(6) -0.003(6) -0.005(6) -0.009(6) 0.023(6) 0.015(6) -0.002(6) 0.004(6) 0.014(6) 0.9984(13) 1.065(14) 1.065268 1.065268 1.065268 1.065268 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(3) 4.925(19) 0 -0.063(5) -0.033(5) -0.056(5) 0.087(5) -0.005(5) 0.037(4) -0.066(5) 0.024(5) -0.020(5) -0.027(5) -0.048(5) -0.021(5) 0.046(5) 0.117(5) -0.015(5) 0.014(6) 0.005(6) -0.002(6) -0.019(6) 0.007(6) 0.028(6) -0.005(6) 0.002(6) 0.012(6) 0.9984(13) 1.065(14) 1.065268 1.065268 1.065268 1.065268 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(4) 5.07(2) 0 -0.038(8) 0.023(9) 0.004(6) -0.262(8) -0.028(6) 0.009(6) -0.106(7) -0.006(7) -0.007(8) 0.007(7) -0.024(8) -0.029(7) -0.001(8) 0.429(12) 0.002(9) 0.033(9) 0.006(8) -0.001(9) 0.007(9) 0.011(9) 0.023(10) 0.012(10) 0.045(12) 0.008(12) 0.9809(16) 0.794(6) 0.793758 0.793758 0.793758 0.793758 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(5) 5.12(2) 0 -0.056(7) -0.006(8) 0.008(6) -0.251(8) 0.028(6) 0.015(6) -0.119(7) -0.016(7) 0.008(8) 0.012(7) 0.002(8) 0.041(7) -0.029(7) 0.450(11) -0.006(8) 0.052(9) -0.011(8) -0.001(9) 0.004(9) 0.006(9) 0.000(10) -0.003(10) 0.065(11) -0.002(11) 0.9809(16) 0.794(6) 0.793758 0.793758 0.793758 0.793758 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(6) 5.10(2) 0 -0.045(8) 0.026(8) -0.005(6) -0.241(7) 0.037(6) 0.023(6) -0.119(7) 0.003(7) 0.021(8) 0.005(7) -0.013(8) 0.049(7) -0.026(7) 0.446(12) -0.012(8) 0.046(9) -0.013(8) -0.017(9) 0.002(9) -0.005(9) -0.024(10) -0.003(10) 0.054(11) 0.016(11) 0.9809(16) 0.794(6) 0.793758 0.793758 0.793758 0.793758 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 C(1) 4.27(5) 0 0.038(15) 0.025(8) 0.138(12) -0.021(7) 0.031(10) 0.010(7) 0.150(9) -0.012(8) -0.006(9) -0.023(11) 0.074(8) 0.468(14) -0.064(10) 0.041(9) 0.060(9) -0.131(12) -0.021(12) -0.036(10) -0.019(12) -0.015(11) -0.001(11) 0.006(12) 0.117(11) -0.034(11) 0.978(3) 0.897(7) 0.897131 0.897131 0.897131 0.897131 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 C(2) 4.21(5) 0 0.002(16) -0.008(8) 0.111(13) 0.000(8) 0.024(12) -0.004(7) 0.130(10) 0.005(8) -0.003(9) 0.041(12) -0.068(8) 0.458(15) 0.012(11) -0.031(9) -0.055(9) -0.121(12) 0.023(13) 0.047(10) -0.028(12) 0.016(11) 0.010(11) -0.013(12) 0.115(11) 0.004(11) 0.978(3) 0.897(7) 0.897131 0.897131 0.897131 0.897131 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 C(3) 4.22(5) 0 0.021(13) -0.007(9) 0.130(11) -0.013(7) -0.013(9) -0.020(7) 0.137(9) -0.044(8) -0.014(9) -0.093(11) -0.107(8) 0.419(14) -0.097(10) 0.028(9) -0.103(9) -0.095(12) -0.018(12) 0.060(10) 0.013(12) 0.007(11) -0.017(11) -0.022(12) 0.093(11) -0.058(10) 0.978(3) 0.897(7) 0.897131 0.897131 0.897131 0.897131 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 H(1A) 0.75(3) 0 0.006(16) -0.003(16) 0.101(19) 0.028(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.197156 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154 H(1B) 0.84(3) 0 0.005(15) 0.001(17) 0.126(19) 0.042(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.197156 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154 H(2A) 0.82(3) 0 0.008(16) -0.027(18) 0.12(2) 0.026(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.197156 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154 H(2B) 0.86(3) 0 -0.009(16) 0.001(17) 0.135(19) 0.054(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.197156 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154 H(3A) 0.79(3) 0 -0.019(16) -0.024(17) 0.09(2) 0.015(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.197156 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154 H(3B) 0.81(2) 0 -0.012(15) 0.009(16) 0.121(17) 0.059(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.197156 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154 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) 0.00650(5) 0.00785(8) 0.00721(4) -0.00133(5) -0.00201(3) -0.00118(4) O(2) 0.00651(5) 0.00768(8) 0.01081(5) 0.00179(5) -0.00246(3) 0.00071(5) O(3) 0.00782(5) 0.00929(9) 0.00935(5) 0.00314(5) 0.00210(3) -0.00060(5) O(4) 0.00986(5) 0.01079(8) 0.00408(3) 0.00068(5) 0.00069(3) 0.00030(4) O(5) 0.00965(5) 0.00888(8) 0.00547(4) -0.00005(5) 0.00049(3) 0.00172(4) O(6) 0.00689(5) 0.00714(8) 0.01075(5) -0.00244(5) 0.00100(4) -0.00009(5) N(1) 0.00481(4) 0.00466(7) 0.00626(4) 0.00027(4) -0.00195(3) -0.00042(4) N(2) 0.00490(4) 0.00518(7) 0.00386(3) 0.00034(4) -0.00018(3) -0.00047(4) N(3) 0.00475(4) 0.00494(7) 0.00479(3) -0.00032(4) -0.00061(3) 0.00040(4) N(4) 0.00429(4) 0.00574(7) 0.00469(3) -0.00021(4) -0.00094(2) 0.00041(3) N(5) 0.00523(4) 0.00586(7) 0.00455(3) -0.00003(4) 0.00085(2) -0.00064(3) N(6) 0.00493(4) 0.00495(6) 0.00583(3) 0.00011(4) 0.00071(2) 0.00056(3) C(1) 0.00575(4) 0.00543(7) 0.00499(4) 0.00054(4) -0.00073(3) -0.00071(4) C(2) 0.00642(5) 0.00487(7) 0.00476(4) -0.00047(4) -0.00087(3) 0.00039(4) C(3) 0.00403(4) 0.00583(7) 0.00508(4) -0.00012(4) -0.00031(3) -0.00018(4) H(1A) 0.011(3) 0.009(4) 0.016(3) -0.002(3) -0.006(2) -0.003(2) H(1B) 0.013(3) 0.020(3) 0.012(3) 0.002(2) 0.002(2) 0.002(2) H(2A) 0.019(4) 0.018(4) 0.012(3) -0.002(3) -0.003(2) -0.001(2) H(2B) 0.021(4) 0.016(3) 0.012(3) -0.005(2) 0.000(2) 0.003(2) H(3A) 0.014(3) 0.014(3) 0.011(3) -0.001(2) 0.000(2) -0.002(2) H(3B) 0.009(3) 0.011(3) 0.016(3) -0.002(2) 0.006(2) -0.001(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_U_iso_or_equiv O(1) 0.567533(15) 0.43518(2) 0.267970(12) 1 8 0.007 O(2) 0.593197(16) 0.23647(2) 0.229961(13) 1 8 0.008 O(3) 0.463641(17) 0.13247(2) -0.027480(13) 1 8 0.009 O(4) 0.350573(16) 0.25460(2) -0.117490(11) 1 8 0.008 O(5) 0.319494(16) 0.53412(2) -0.072786(11) 1 8 0.008 O(6) 0.433891(16) 0.60516(2) 0.046596(13) 1 8 0.008 N(1) 0.434558(14) 0.33655(2) 0.174315(11) 1 8 0.005 N(2) 0.317528(13) 0.236081(19) 0.050244(10) 1 8 0.005 N(3) 0.296262(13) 0.46114(2) 0.085876(10) 1 8 0.005 N(4) 0.536675(11) 0.335765(17) 0.227919(9) 1 8 0.005 N(5) 0.383556(12) 0.208053(16) -0.037389(9) 1 8 0.005 N(6) 0.355713(12) 0.536468(16) 0.014473(9) 1 8 0.005 C(1) 0.355164(14) 0.444755(19) 0.183464(10) 1 8 0.005 C(2) 0.377369(14) 0.217061(19) 0.146953(10) 1 8 0.005 C(3) 0.239662(12) 0.346451(17) 0.046408(10) 1 8 0.005 H(1A) 0.4028(10) 0.5281(12) 0.2041(8) 1 8 0.012 H(1B) 0.2868(9) 0.4240(10) 0.2390(8) 1 8 0.015 H(2A) 0.4392(11) 0.1428(12) 0.1420(8) 1 8 0.016 H(2B) 0.3106(10) 0.1949(10) 0.2035(8) 1 8 0.016 H(3A) 0.2083(10) 0.3618(10) -0.0283(9) 1 8 0.013 H(3B) 0.1678(9) 0.3257(9) 0.0971(8) 1 8 0.012 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(4) N(1) C(1) 119.379(17) 1_555 1_555 1_555 yes N(4) N(1) C(2) 120.105(18) 1_555 1_555 1_555 yes C(1) N(1) C(2) 114.821(14) 1_555 1_555 1_555 yes N(5) N(2) C(2) 115.799(14) 1_555 1_555 1_555 yes N(5) N(2) C(3) 117.557(14) 1_555 1_555 1_555 yes C(2) N(2) C(3) 115.016(14) 1_555 1_555 1_555 yes N(6) N(3) C(1) 115.680(14) 1_555 1_555 1_555 yes N(6) N(3) C(3) 116.370(13) 1_555 1_555 1_555 yes C(1) N(3) C(3) 114.489(16) 1_555 1_555 1_555 yes O(1) N(4) O(2) 124.850(17) 1_555 1_555 1_555 yes O(1) N(4) N(1) 117.508(18) 1_555 1_555 1_555 yes O(2) N(4) N(1) 117.599(19) 1_555 1_555 1_555 yes O(3) N(5) O(4) 125.886(16) 1_555 1_555 1_555 yes O(3) N(5) N(2) 116.763(15) 1_555 1_555 1_555 yes O(4) N(5) N(2) 117.143(16) 1_555 1_555 1_555 yes O(5) N(6) O(6) 125.632(18) 1_555 1_555 1_555 yes O(5) N(6) N(3) 116.985(17) 1_555 1_555 1_555 yes O(6) N(6) N(3) 117.176(14) 1_555 1_555 1_555 yes N(1) C(1) N(3) 107.759(13) 1_555 1_555 1_555 yes N(1) C(1) H(1A) 110.6(6) 1_555 1_555 1_555 yes N(1) C(1) H(1B) 109.8(5) 1_555 1_555 1_555 yes N(3) C(1) H(1A) 111.0(6) 1_555 1_555 1_555 yes N(3) C(1) H(1B) 106.6(5) 1_555 1_555 1_555 yes H(1A) C(1) H(1B) 111.0(8) 1_555 1_555 1_555 yes N(1) C(2) N(2) 107.623(15) 1_555 1_555 1_555 yes N(1) C(2) H(2A) 111.1(6) 1_555 1_555 1_555 yes N(1) C(2) H(2B) 109.2(5) 1_555 1_555 1_555 yes N(2) C(2) H(2A) 111.1(6) 1_555 1_555 1_555 yes N(2) C(2) H(2B) 107.4(5) 1_555 1_555 1_555 yes H(2A) C(2) H(2B) 110.3(8) 1_555 1_555 1_555 yes N(2) C(3) N(3) 112.337(13) 1_555 1_555 1_555 yes N(2) C(3) H(3A) 111.0(6) 1_555 1_555 1_555 yes N(2) C(3) H(3B) 106.0(5) 1_555 1_555 1_555 yes N(3) C(3) H(3A) 110.4(6) 1_555 1_555 1_555 yes N(3) C(3) H(3B) 106.5(5) 1_555 1_555 1_555 yes H(3A) C(3) H(3B) 110.4(8) 1_555 1_555 1_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O(1) N(4) 1.2263(3) 1_555 1_555 yes O(2) N(4) 1.2312(3) 1_555 1_555 yes O(3) N(5) 1.2189(2) 1_555 1_555 yes O(4) N(5) 1.2203(2) 1_555 1_555 yes O(5) N(6) 1.2180(2) 1_555 1_555 yes O(6) N(6) 1.2233(2) 1_555 1_555 yes N(1) N(4) 1.35859(19) 1_555 1_555 yes N(1) C(1) 1.4624(3) 1_555 1_555 yes N(1) C(2) 1.4654(3) 1_555 1_555 yes N(2) N(5) 1.40587(19) 1_555 1_555 yes N(2) C(2) 1.45492(19) 1_555 1_555 yes N(2) C(3) 1.4658(2) 1_555 1_555 yes N(3) N(6) 1.4038(2) 1_555 1_555 yes N(3) C(1) 1.45650(19) 1_555 1_555 yes N(3) C(3) 1.4673(2) 1_555 1_555 yes C(1) H(1A) 1.069(12) 1_555 1_555 yes C(1) H(1B) 1.089(11) 1_555 1_555 yes C(2) H(2A) 1.056(13) 1_555 1_555 yes C(2) H(2B) 1.088(11) 1_555 1_555 yes C(3) H(3A) 1.056(12) 1_555 1_555 yes C(3) H(3B) 1.077(11) 1_555 1_555 yes #BEGIN Loops that were not found in dictionaries: loop_ _atom_dummy_label _atom_dummy_fract_x _atom_dummy_fract_y _atom_dummy_fract_z DUM0 0.3479 0.4709 0.2227 DUM1 0.3809 0.1675 0.1758 DUM2 0.1939 0.3351 0.0385 #END Loops that were not found in dictionaries