#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/93/2019354.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_2019354 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 -0.17 _refine_ls_extinction_coef 0.0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.90 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 754 _refine_ls_number_reflns 8057 _refine_ls_R_factor_gt 0.0145 _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^ + 0.008 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 0.0104 _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 RDX20KAnharmonic _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 2019354 #BEGIN Tags that were not found in dictionaries: _atom_site_anharm_details ; The atomic anharmonic pdf is approximated by a Gram-Charlier expansion about the harmonic pdf, according to the expression : P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0) The coefficients Cijk and Dijkl are refined in the least squares procedure. The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000. ; #END Tags that were not found in dictionaries 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) 6.073(15) 0 0.010(9) -0.084(12) -0.015(8) -0.042(5) 0.013(4) -0.017(5) 0.142(6) 0.011(6) -0.001(5) 0.002(5) -0.016(5) 0.005(5) -0.000(5) -0.010(6) -0.039(6) -0.002(6) -0.001(5) -0.008(5) 0.001(5) -0.001(5) -0.008(5) 0.005(5) 0.023(5) 0.002(5) 0.9939(8) 0.906(11) 0.906232 0.906232 0.906232 0.906232 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(2) 6.107(15) 0 0.009(9) -0.062(12) 0.003(9) -0.045(5) -0.011(5) 0.000(6) 0.132(6) 0.007(6) 0.006(5) 0.001(5) -0.034(6) -0.005(5) -0.000(6) -0.007(6) -0.038(6) 0.006(6) 0.000(5) 0.000(5) 0.015(6) -0.001(5) -0.006(6) -0.006(5) 0.021(6) -0.001(5) 0.9939(8) 0.906(11) 0.906232 0.906232 0.906232 0.906232 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(3) 6.074(16) 0 0.008(8) -0.077(11) 0.017(10) -0.037(6) 0.007(5) 0.004(6) 0.126(6) 0.004(5) -0.005(6) 0.003(5) -0.029(6) 0.001(6) 0.000(6) -0.012(5) -0.030(6) 0.017(6) 0.003(5) -0.003(6) 0.025(6) 0.002(6) 0.005(6) 0.003(5) 0.009(5) -0.009(5) 0.9939(8) 0.906(11) 0.906232 0.906232 0.906232 0.906232 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(4) 6.087(14) 0 0.022(9) -0.086(9) -0.003(9) -0.041(5) -0.006(5) 0.002(5) 0.149(5) 0.021(5) -0.006(5) -0.003(5) -0.023(6) 0.001(5) -0.004(6) -0.012(5) -0.028(5) 0.014(6) -0.005(5) -0.003(5) 0.001(5) -0.010(5) 0.004(5) -0.003(5) 0.004(5) -0.005(5) 0.9939(8) 0.906(11) 0.906232 0.906232 0.906232 0.906232 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(5) 6.062(14) 0 -0.002(9) -0.084(8) -0.003(9) -0.035(5) 0.009(5) 0.012(5) 0.165(5) 0.012(5) -0.002(5) -0.002(5) -0.020(5) -0.003(5) 0.002(5) -0.002(5) -0.026(5) 0.014(6) -0.001(5) 0.005(5) -0.002(5) -0.007(5) 0.004(5) -0.004(5) 0.003(5) -0.004(5) 0.9939(8) 0.906(11) 0.906232 0.906232 0.906232 0.906232 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(6) 6.079(15) 0 -0.029(9) -0.082(11) -0.021(10) -0.025(5) 0.010(5) -0.005(6) 0.129(6) -0.017(5) 0.008(5) 0.001(5) -0.024(6) 0.010(5) 0.006(6) 0.000(5) -0.032(6) 0.008(6) -0.001(5) 0.005(5) 0.018(5) 0.007(5) 0.000(5) 0.008(5) 0.012(5) -0.007(5) 0.9939(8) 0.906(11) 0.906232 0.906232 0.906232 0.906232 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 N(1) 4.93(2) 0 -0.053(8) -0.001(10) 0.036(7) 0.065(4) -0.003(4) -0.024(5) -0.050(5) 0.007(5) 0.030(5) -0.012(4) -0.026(5) 0.026(5) -0.038(5) 0.130(6) -0.002(6) 0.014(5) 0.003(5) -0.007(5) -0.011(5) 0.004(5) -0.021(5) -0.005(6) -0.001(6) 0.009(6) 0.9975(13) 1.080(15) 1.080134 1.080134 1.080134 1.080134 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(2) 4.933(19) 0 -0.057(7) -0.024(8) -0.062(7) 0.090(4) 0.006(4) 0.043(4) -0.071(4) -0.012(4) -0.035(5) -0.025(5) -0.042(5) -0.033(5) 0.041(5) 0.120(5) -0.016(5) 0.014(5) -0.002(5) -0.005(5) -0.010(5) 0.023(5) 0.015(5) -0.001(6) 0.006(5) 0.013(5) 0.9975(13) 1.080(15) 1.080134 1.080134 1.080134 1.080134 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(3) 4.943(19) 0 -0.063(8) -0.030(7) -0.054(8) 0.084(4) -0.003(4) 0.038(4) -0.061(4) 0.021(4) -0.021(5) -0.030(5) -0.050(5) -0.019(5) 0.046(5) 0.126(5) -0.017(5) 0.013(6) 0.003(5) -0.001(5) -0.018(5) 0.007(5) 0.027(5) -0.006(6) 0.006(5) 0.013(5) 0.9975(13) 1.080(15) 1.080134 1.080134 1.080134 1.080134 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(4) 5.05(2) 0 -0.028(11) 0.019(14) 0.010(8) -0.246(8) -0.026(5) 0.008(6) -0.100(8) -0.007(8) -0.007(8) -0.001(7) -0.026(8) -0.022(8) -0.003(8) 0.409(12) 0.002(10) 0.015(9) 0.004(8) -0.001(8) -0.003(9) 0.015(9) 0.021(10) 0.008(10) 0.047(13) 0.002(13) 0.9826(17) 0.796(6) 0.795648 0.795648 0.795648 0.795648 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(5) 5.09(2) 0 -0.053(10) -0.004(12) -0.001(8) -0.234(8) 0.030(6) 0.012(7) -0.118(7) -0.019(7) 0.009(8) -0.002(7) 0.001(8) 0.041(8) -0.021(8) 0.426(12) -0.006(9) 0.032(9) -0.013(8) 0.006(9) -0.009(9) 0.008(9) -0.003(10) -0.003(10) 0.064(12) -0.008(12) 0.9826(17) 0.796(6) 0.795648 0.795648 0.795648 0.795648 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(6) 5.08(2) 0 -0.066(11) 0.010(11) -0.016(8) -0.230(7) 0.037(6) 0.024(6) -0.110(7) 0.010(7) 0.025(8) 0.005(7) -0.003(8) 0.047(8) -0.030(8) 0.433(12) -0.022(9) 0.031(9) -0.011(8) -0.015(9) -0.009(9) -0.010(9) -0.025(10) -0.006(10) 0.031(12) 0.014(12) 0.9826(17) 0.796(6) 0.795648 0.795648 0.795648 0.795648 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 C(1) 4.20(5) 0 0.020(18) 0.015(9) 0.109(13) -0.022(7) 0.026(11) 0.013(7) 0.143(9) -0.015(7) -0.002(9) -0.023(11) 0.072(8) 0.455(14) -0.063(10) 0.037(9) 0.061(9) -0.124(11) -0.019(12) -0.035(9) -0.024(11) -0.012(10) -0.001(11) 0.003(11) 0.116(10) -0.036(10) 0.980(3) 0.898(7) 0.898453 0.898453 0.898453 0.898453 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 C(2) 4.16(5) 0 -0.01(2) -0.004(10) 0.101(15) -0.003(7) 0.020(12) -0.005(7) 0.132(9) 0.005(7) -0.011(9) 0.043(12) -0.067(8) 0.454(14) 0.008(11) -0.032(9) -0.055(9) -0.115(11) 0.022(12) 0.048(10) -0.029(11) 0.017(11) 0.009(11) -0.012(11) 0.115(10) 0.003(10) 0.980(3) 0.898(7) 0.898453 0.898453 0.898453 0.898453 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 C(3) 4.16(5) 0 0.017(16) -0.004(10) 0.102(13) -0.015(7) -0.014(9) -0.020(7) 0.127(9) -0.040(7) -0.011(9) -0.090(10) -0.116(8) 0.414(13) -0.093(10) 0.025(9) -0.104(9) -0.092(11) -0.019(11) 0.062(10) 0.008(11) 0.007(10) -0.017(11) -0.023(11) 0.097(10) -0.056(10) 0.980(3) 0.898(7) 0.898453 0.898453 0.898453 0.898453 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 H(1A) 0.79(3) 0 0.003(15) 0.001(16) 0.123(19) 0.039(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.195549 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) 0.86(3) 0 0.003(15) 0.005(16) 0.127(18) 0.046(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.195549 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) 0.84(4) 0 0.006(16) -0.022(17) 0.14(2) 0.029(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.195549 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 -0.008(15) 0.004(16) 0.136(18) 0.056(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.195549 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) 0.81(3) 0 -0.018(15) -0.020(16) 0.108(19) 0.027(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.195549 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) 0.83(2) 0 -0.006(15) 0.011(15) 0.137(16) 0.064(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.195549 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) 0.00658(4) 0.00784(7) 0.00717(3) -0.00140(4) -0.00200(3) -0.00121(4) O(2) 0.00656(4) 0.00766(8) 0.01082(4) 0.00191(5) -0.00243(3) 0.00074(5) O(3) 0.00777(5) 0.00927(8) 0.00947(4) 0.00320(5) 0.00208(3) -0.00059(4) O(4) 0.00991(5) 0.01081(8) 0.00405(3) 0.00061(5) 0.00063(3) 0.00035(4) O(5) 0.00967(5) 0.00898(8) 0.00541(3) 0.00004(5) 0.00047(3) 0.00171(4) O(6) 0.00683(5) 0.00713(8) 0.01081(5) -0.00247(5) 0.00099(3) -0.00015(5) N(1) 0.00480(4) 0.00465(7) 0.00627(4) 0.00025(4) -0.00196(3) -0.00042(4) N(2) 0.00490(4) 0.00520(7) 0.00386(3) 0.00036(4) -0.00019(2) -0.00048(4) N(3) 0.00475(4) 0.00495(7) 0.00479(3) -0.00030(4) -0.00060(2) 0.00042(4) N(4) 0.00430(3) 0.00581(7) 0.00467(3) -0.00021(4) -0.00092(2) 0.00044(3) N(5) 0.00524(4) 0.00584(6) 0.00456(3) -0.00005(4) 0.00084(2) -0.00065(3) N(6) 0.00493(4) 0.00495(6) 0.00584(3) 0.00012(4) 0.00072(2) 0.00057(3) C(1) 0.00573(4) 0.00545(7) 0.00499(3) 0.00057(4) -0.00073(3) -0.00070(4) C(2) 0.00638(4) 0.00490(7) 0.00475(3) -0.00047(4) -0.00086(3) 0.00037(4) C(3) 0.00403(4) 0.00580(7) 0.00508(3) -0.00012(4) -0.00031(3) -0.00020(4) H(1A) 0.013(3) 0.011(4) 0.017(3) -0.001(2) -0.0058(19) -0.003(2) H(1B) 0.014(3) 0.021(3) 0.012(3) 0.002(2) 0.002(2) 0.001(2) H(2A) 0.021(4) 0.020(5) 0.012(3) -0.004(3) -0.003(2) -0.001(2) H(2B) 0.020(3) 0.016(3) 0.012(3) -0.006(2) 0.000(2) 0.0029(19) H(3A) 0.014(3) 0.016(3) 0.013(3) -0.0004(19) -0.000(2) -0.002(2) H(3B) 0.010(3) 0.012(3) 0.017(3) -0.0027(19) 0.005(2) -0.0010(19) 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) 0.56754(4) 0.43545(7) 0.26809(3) 1 8 0.007 O(2) 0.59333(4) 0.23619(7) 0.22993(4) 1 8 0.008 O(3) 0.46378(4) 0.13223(7) -0.02745(3) 1 8 0.009 O(4) 0.35040(4) 0.25476(7) -0.11767(3) 1 8 0.008 O(5) 0.31937(4) 0.53406(7) -0.07311(3) 1 8 0.008 O(6) 0.43403(4) 0.60542(7) 0.04655(4) 1 8 0.008 N(1) 0.43458(4) 0.33659(7) 0.17429(3) 1 8 0.005 N(2) 0.31745(4) 0.23613(6) 0.05024(3) 1 8 0.005 N(3) 0.29626(4) 0.46118(7) 0.08586(3) 1 8 0.005 N(4) 0.53670(3) 0.33581(5) 0.22798(2) 1 8 0.005 N(5) 0.38357(3) 0.20812(4) -0.03739(2) 1 8 0.005 N(6) 0.35568(3) 0.53636(4) 0.01446(2) 1 8 0.005 C(1) 0.35515(3) 0.44488(5) 0.18351(2) 1 8 0.005 C(2) 0.37737(3) 0.21703(5) 0.14695(2) 1 8 0.005 C(3) 0.23957(3) 0.34644(4) 0.04640(3) 1 8 0.005 H(1A) 0.4032(9) 0.5282(11) 0.2040(7) 1 8 0.014 H(1B) 0.2869(9) 0.4241(9) 0.2388(7) 1 8 0.016 H(2A) 0.4394(10) 0.1427(11) 0.1418(7) 1 8 0.018 H(2B) 0.3104(9) 0.1948(9) 0.2034(7) 1 8 0.016 H(3A) 0.2085(9) 0.3617(9) -0.0285(8) 1 8 0.014 H(3B) 0.1676(8) 0.3258(8) 0.0973(7) 1 8 0.013 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) 119.33(5) 1_555 1_555 1_555 yes N(4) N(1) C(2) 120.09(6) 1_555 1_555 1_555 yes C(1) N(1) C(2) 114.85(4) 1_555 1_555 1_555 yes N(5) N(2) C(2) 115.73(4) 1_555 1_555 1_555 yes N(5) N(2) C(3) 117.57(4) 1_555 1_555 1_555 yes C(2) N(2) C(3) 115.07(4) 1_555 1_555 1_555 yes N(6) N(3) C(1) 115.70(4) 1_555 1_555 1_555 yes N(6) N(3) C(3) 116.34(4) 1_555 1_555 1_555 yes C(1) N(3) C(3) 114.52(5) 1_555 1_555 1_555 yes O(1) N(4) O(2) 124.95(5) 1_555 1_555 1_555 yes O(1) N(4) N(1) 117.47(6) 1_555 1_555 1_555 yes O(2) N(4) N(1) 117.53(6) 1_555 1_555 1_555 yes O(3) N(5) O(4) 125.94(4) 1_555 1_555 1_555 yes O(3) N(5) N(2) 116.77(4) 1_555 1_555 1_555 yes O(4) N(5) N(2) 117.08(5) 1_555 1_555 1_555 yes O(5) N(6) O(6) 125.50(5) 1_555 1_555 1_555 yes O(5) N(6) N(3) 117.05(5) 1_555 1_555 1_555 yes O(6) N(6) N(3) 117.24(4) 1_555 1_555 1_555 yes N(1) C(1) N(3) 107.68(4) 1_555 1_555 1_555 yes N(1) C(1) H(1A) 110.4(5) 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(5) 1_555 1_555 1_555 yes N(3) C(1) H(1B) 106.5(5) 1_555 1_555 1_555 yes H(1A) C(1) H(1B) 111.3(7) 1_555 1_555 1_555 yes N(1) C(2) N(2) 107.58(4) 1_555 1_555 1_555 yes N(1) C(2) H(2A) 111.1(5) 1_555 1_555 1_555 yes N(1) C(2) H(2B) 109.3(5) 1_555 1_555 1_555 yes N(2) C(2) H(2A) 111.1(5) 1_555 1_555 1_555 yes N(2) C(2) H(2B) 107.2(5) 1_555 1_555 1_555 yes H(2A) C(2) H(2B) 110.5(7) 1_555 1_555 1_555 yes N(2) C(3) N(3) 112.29(4) 1_555 1_555 1_555 yes N(2) C(3) H(3A) 110.9(5) 1_555 1_555 1_555 yes N(2) C(3) H(3B) 106.1(5) 1_555 1_555 1_555 yes N(3) C(3) H(3A) 110.4(5) 1_555 1_555 1_555 yes N(3) C(3) H(3B) 106.4(5) 1_555 1_555 1_555 yes H(3A) C(3) H(3B) 110.7(7) 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) 1.2288(7) 1_555 1_555 yes O(2) N(4) 1.2347(8) 1_555 1_555 yes O(3) N(5) 1.2220(6) 1_555 1_555 yes O(4) N(5) 1.2234(5) 1_555 1_555 yes O(5) N(6) 1.2220(5) 1_555 1_555 yes O(6) N(6) 1.2270(6) 1_555 1_555 yes N(1) N(4) 1.3592(5) 1_555 1_555 yes N(1) C(1) 1.4634(8) 1_555 1_555 yes N(1) C(2) 1.4661(8) 1_555 1_555 yes N(2) N(5) 1.4063(5) 1_555 1_555 yes N(2) C(2) 1.4555(5) 1_555 1_555 yes N(2) C(3) 1.4654(7) 1_555 1_555 yes N(3) N(6) 1.4027(6) 1_555 1_555 yes N(3) C(1) 1.4570(5) 1_555 1_555 yes N(3) C(3) 1.4681(7) 1_555 1_555 yes C(1) H(1A) 1.070(12) 1_555 1_555 yes C(1) H(1B) 1.085(10) 1_555 1_555 yes C(2) H(2A) 1.059(13) 1_555 1_555 yes C(2) H(2B) 1.089(11) 1_555 1_555 yes C(3) H(3A) 1.058(11) 1_555 1_555 yes C(3) H(3B) 1.079(10) 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 loop_ _atom_site_anharm_gc_c_label _atom_site_anharm_gc_c_111 _atom_site_anharm_gc_c_222 _atom_site_anharm_gc_c_333 _atom_site_anharm_gc_c_112 _atom_site_anharm_gc_c_122 _atom_site_anharm_gc_c_113 _atom_site_anharm_gc_c_133 _atom_site_anharm_gc_c_223 _atom_site_anharm_gc_c_233 _atom_site_anharm_gc_c_123 O(1) -0.000002(14) 0.00011(5) 0.000026(7) 0.000005(10) 0.000002(13) 0.000010(5) 0.000001(4) 0.000007(12) 0.000036(6) 0.000002(4) O(2) 0.000034(15) -0.00008(5) -0.000014(9) -0.000041(10) 0.000023(14) 0.000010(5) 0.000006(5) -0.000023(14) -0.000025(8) -0.000010(5) O(3) 0.000027(17) -0.00004(5) 0.000005(9) -0.000039(11) 0.000029(15) -0.000001(6) 0.000008(5) 0.000022(13) -0.000023(7) 0.000008(5) O(4) -0.000060(16) 0.00005(5) -0.000038(6) 0.000016(11) -0.000032(15) -0.000011(5) -0.000009(4) -0.000013(11) 0.000016(6) 0.000005(4) O(5) -0.000056(17) -0.00002(5) -0.000070(7) -0.000031(11) -0.000017(14) -0.000020(5) -0.000001(4) -0.000040(12) 0.000003(6) -0.000002(5) O(6) 0.000044(15) 0.00013(5) -0.000018(9) 0.000025(10) 0.000023(14) 0.000002(6) 0.000004(5) -0.000012(14) 0.000017(8) -0.000003(5) N(1) 0.000014(14) 0.00004(5) -0.000000(7) -0.000007(10) 0.000017(13) -0.000013(5) -0.000007(4) 0.000003(12) 0.000004(7) 0.000007(4) N(2) -0.000015(14) -0.00000(5) -0.000007(6) 0.000005(9) -0.000002(12) 0.000001(4) -0.000013(4) 0.000018(11) 0.000012(6) -0.000001(4) N(3) 0.000013(14) 0.00004(5) -0.000008(7) 0.000003(9) 0.000007(12) -0.000005(4) -0.000008(4) 0.000014(11) 0.000001(6) 0.000010(4) N(4) 0.000004(11) 0.00007(4) 0.000018(5) -0.000012(8) 0.000011(11) 0.000002(4) 0.000001(3) 0.000011(10) 0.000005(5) 0.000002(4) N(5) 0.000012(12) 0.00003(4) -0.000002(6) 0.000001(8) 0.000007(11) -0.000000(4) -0.000006(4) 0.000010(10) 0.000016(5) 0.000006(4) N(6) -0.000002(12) -0.00006(4) -0.000006(6) -0.000021(8) -0.000021(11) -0.000001(4) -0.000003(4) 0.000006(10) -0.000009(6) 0.000003(4) C(1) -0.000014(14) 0.00006(4) 0.000017(6) 0.000031(10) -0.000003(13) -0.000001(5) 0.000002(4) 0.000009(11) 0.000009(6) 0.000004(4) C(2) 0.000005(15) -0.00000(4) -0.000003(6) 0.000005(10) -0.000021(13) -0.000005(5) 0.000006(4) 0.000010(11) -0.000012(6) -0.000007(5) C(3) -0.000019(13) 0.00003(4) -0.000003(7) -0.000021(9) -0.000040(12) -0.000005(4) -0.000008(4) 0.000006(11) 0.000003(6) -0.000010(4) #END Loops that were not found in dictionaries