#------------------------------------------------------------------------------ #$Date: 2014-01-30 13:07:24 +0200 (Thu, 30 Jan 2014) $ #$Revision: 99288 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/93/2019358.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_2019358 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 11.6103(4) _cell_length_b 10.7291(3) _cell_length_c 13.2013(4) _cell_measurement_reflns_used 238374 _cell_measurement_temperature 298 _cell_measurement_theta_max 41.43 _cell_measurement_theta_min 3.011 _cell_volume 1644.46(9) _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 298 _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 0.97 _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 0.0167 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 238374 _diffrn_reflns_theta_full 28.28 _diffrn_reflns_theta_max 41.43 _exptl_absorpt_coefficient_mu 0.171 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.794 _exptl_crystal_description 'pyramid ' _exptl_crystal_F_000 912.0 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.06 _refine_diff_density_min -0.05 _refine_ls_extinction_coef 0.0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.25 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 859 _refine_ls_number_reflns 3943 _refine_ls_R_factor_gt 0.0100 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc w2 = q/[s^2^(Fo^2^) + (0.005 P)^2^ + 0.006 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 0.0075 _reflns_number_gt 3943 _reflns_number_total 5403 _reflns_threshold_expression 'I>3\s, non-overlapped & non-partial reflections' _[local]_cod_data_source_file sh5121sup1.cif _[local]_cod_data_source_block RDX298KAnharmonic _[local]_cod_cif_authors_sg_H-M Pbca _[local]_cod_chemical_formula_sum_orig 'C3 H6 N6 O6 ' _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_cell_volume 1644.46(8) _cod_database_code 2019358 _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. ; 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) Y N(1) C(2) X N(2) N(5) Y N(2) C(3) X N(3) N(6) Y N(3) C(1) X N(4) N(1) Y N(4) O(1) X N(5) N(2) Y N(5) O(3) X N(6) N(3) Y N(6) O(5) X 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) 6.06060(2) 0 0 -0.075(12) -0.020(10) -0.021(15) 0 -0.028(11) 0.182(12) 0 0.009(8) 0 -0.007(8) 0.021(7) 0 0 0.003(9) -0.009(8) 0 0.006(8) -0.003(7) 0 0 0.017(8) 0.007(8) 0 0.9871(16) 0.717(16) 0.716936 0.716936 0.716936 0.716936 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(2) 6.12430(2) 0 0 -0.066(13) 0.021(13) -0.022(15) 0 0.013(14) 0.182(13) 0 0.024(9) 0 -0.007(10) -0.005(9) 0 0 -0.023(9) -0.016(9) 0 -0.008(9) -0.005(9) 0 0 -0.004(9) 0.018(9) 0 0.9871(16) 0.717(16) 0.716936 0.716936 0.716936 0.716936 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(3) 6.055200(19) 0 0 -0.051(12) 0.049(14) -0.048(17) 0 0.019(15) 0.124(16) 0 -0.016(11) 0 -0.018(11) -0.019(9) 0 0 0.010(11) 0.018(10) 0 -0.026(10) 0.004(10) 0 0 -0.024(10) -0.010(10) 0 0.9871(16) 0.717(16) 0.716936 0.716936 0.716936 0.716936 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(4) 6.069200(19) 0 0 -0.058(13) 0.018(15) -0.010(16) 0 0.023(16) 0.152(14) 0 0.010(10) 0 -0.003(10) 0.010(9) 0 0 -0.010(10) 0.011(10) 0 0.006(10) 0.017(9) 0 0 0.010(9) 0.008(10) 0 0.9871(16) 0.717(16) 0.716936 0.716936 0.716936 0.716936 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(5) 6.019100(19) 0 0 -0.032(13) 0.022(15) -0.031(16) 0 0.008(16) 0.183(16) 0 0.001(10) 0 -0.009(10) 0.000(10) 0 0 0.025(12) -0.004(10) 0 0.002(10) -0.021(10) 0 0 0.001(11) -0.013(11) 0 0.9871(16) 0.717(16) 0.716936 0.716936 0.716936 0.716936 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 O(6) 6.09160(2) 0 0 -0.096(13) 0.033(13) -0.090(18) 0 0.059(13) 0.181(16) 0 -0.020(9) 0 -0.015(10) -0.015(10) 0 0 -0.008(12) 0.013(9) 0 0.001(9) 0.006(9) 0 0 -0.002(10) -0.003(11) 0 0.9871(16) 0.717(16) 0.716936 0.716936 0.716936 0.716936 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974 N(1) 4.913300(8) 0 0 -0.050(5) -0.010(5) 0.032(9) 0 -0.022(6) 0.065(8) 0 -0.022(8) 0 -0.002(7) 0.023(8) 0 0 -0.156(8) 0.019(8) 0 0.011(7) 0.028(8) 0 0 -0.020(8) -0.011(10) 0 0.9971(16) 1.03(3) 1.030928 1.030928 1.030928 1.030928 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(2) 4.889500(8) 0 0 -0.025(5) -0.017(14) 0.076(14) 0 -0.036(14) 0.061(6) 0 0.035(7) 0 -0.049(6) -0.025(8) 0 0 -0.126(8) 0.004(7) 0 -0.009(6) 0.029(7) 0 0 0.015(7) -0.015(9) 0 0.9971(16) 1.03(3) 1.030928 1.030928 1.030928 1.030928 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(3) 4.880400(8) 0 0 -0.059(5) 0.057(9) 0.063(11) 0 -0.039(8) 0.060(5) 0 0.033(7) 0 -0.009(7) 0.007(8) 0 0 -0.140(8) -0.004(7) 0 -0.006(7) 0.023(8) 0 0 0.028(7) 0.005(9) 0 0.9971(16) 1.03(3) 1.030928 1.030928 1.030928 1.030928 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(4) 5.068500(16) 0 0 -0.063(15) -0.036(11) -0.249(14) 0 0.018(10) 0.081(13) 0 0.026(9) 0 0.003(8) -0.039(8) 0 0 -0.368(15) -0.014(10) 0 -0.020(8) -0.011(8) 0 0 0.023(13) 0.103(16) 0 0.9784(17) 0.749(11) 0.748784 0.748784 0.748784 0.748784 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(5) 5.102200(14) 0 0 -0.064(14) 0.058(14) -0.217(15) 0 -0.019(12) 0.114(14) 0 -0.039(11) 0 -0.006(9) 0.031(9) 0 0 -0.376(16) -0.015(10) 0 -0.021(9) -0.012(9) 0 0 -0.043(15) 0.119(18) 0 0.9784(17) 0.749(11) 0.748784 0.748784 0.748784 0.748784 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 N(6) 5.096100(14) 0 0 -0.069(16) -0.034(13) -0.265(16) 0 0.033(12) 0.115(17) 0 -0.009(11) 0 -0.006(9) 0.018(9) 0 0 -0.351(18) -0.003(11) 0 -0.015(9) -0.009(10) 0 0 -0.039(15) 0.12(2) 0 0.9784(17) 0.749(11) 0.748784 0.748784 0.748784 0.748784 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056 C(1) 4.333800(8) 0 0.038(14) -0.002(16) 0.165(14) -0.013(16) -0.032(12) 0.015(14) 0.143(14) 0.053(16) 0.045(11) -0.057(18) -0.004(10) 0.466(12) -0.091(15) 0.048(12) 0.000(12) -0.137(11) -0.026(15) 0.000(10) -0.032(13) 0.021(12) 0.015(11) -0.017(12) 0.108(12) 0.003(12) 0.9663(18) 0.823(8) 0.823301 0.823301 0.823301 0.823301 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 C(2) 4.301000(7) 0 0.005(14) -0.031(16) 0.130(14) 0.034(15) -0.027(12) 0.025(14) 0.121(13) -0.006(15) 0.002(11) -0.031(18) -0.028(9) 0.479(12) -0.086(14) -0.020(11) -0.022(12) -0.129(12) -0.002(16) 0.002(9) -0.018(12) 0.010(12) -0.007(10) -0.020(13) 0.131(10) -0.049(12) 0.9663(18) 0.823(8) 0.823301 0.823301 0.823301 0.823301 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 C(3) 4.251000(8) 0 0.029(11) -0.042(16) 0.092(12) 0.027(12) -0.005(10) 0.036(13) 0.120(11) 0.030(14) 0.027(10) -0.010(15) -0.071(10) 0.503(12) -0.036(14) -0.010(10) -0.009(12) -0.173(11) -0.011(14) 0.058(10) -0.032(11) 0.055(11) 0.004(10) -0.023(13) 0.089(11) 0.001(12) 0.9663(18) 0.823(8) 0.823301 0.823301 0.823301 0.823301 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303 H(1A) 0.778800(9) 0 0.030(19) -0.06(2) 0.138(18) -0.011(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.175666 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) 0.805300(9) 0 0.020(18) -0.01(2) 0.119(15) 0.019(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.175666 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) 0.784200(8) 0 -0.011(19) -0.06(2) 0.150(16) -0.005(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.175666 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) 0.797200(7) 0 -0.040(18) -0.02(2) 0.149(15) 0.028(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.175666 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) 0.772700(8) 0 0.008(17) -0.048(19) 0.170(13) 0.022(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.175666 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) 0.804700(9) 0 0.052(17) -0.049(17) 0.161(14) 0.044(11) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.175666 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) 0.0421(3) 0.0628(4) 0.0419(4) -0.0161(4) -0.0126(3) -0.0013(3) O(2) 0.0413(3) 0.0627(4) 0.0682(4) 0.0069(4) -0.0159(4) 0.0124(5) O(3) 0.0583(6) 0.0619(7) 0.0771(7) 0.0126(5) 0.0252(3) -0.0122(2) O(4) 0.0790(5) 0.0821(5) 0.0275(3) -0.0062(5) 0.0117(4) -0.0070(4) O(5) 0.0887(5) 0.0653(4) 0.0481(4) 0.0178(5) 0.0189(4) 0.0249(4) O(6) 0.0541(6) 0.0409(5) 0.1079(7) -0.0078(4) 0.0294(3) 0.0082(5) N(1) 0.03502(16) 0.03163(18) 0.0406(2) -0.00053(19) -0.0129(3) -0.00134(17) N(2) 0.0282(4) 0.0397(3) 0.0261(3) -0.0054(4) 0.0011(4) -0.0042(3) N(3) 0.0295(2) 0.03497(17) 0.0365(2) 0.0007(3) 0.0005(3) 0.0048(3) N(4) 0.0308(4) 0.0462(5) 0.0293(3) -0.0038(2) -0.0061(3) 0.0072(2) N(5) 0.0411(3) 0.0442(4) 0.0356(3) -0.0079(4) 0.0109(4) -0.0095(3) N(6) 0.0399(3) 0.0357(4) 0.0556(3) 0.0090(3) 0.0177(4) 0.0118(4) C(1) 0.0397(4) 0.0333(4) 0.0389(4) 0.0015(4) -0.0053(4) -0.0062(3) C(2) 0.0422(4) 0.0297(4) 0.0327(4) -0.0052(4) -0.0049(3) 0.0042(3) C(3) 0.0219(3) 0.0477(5) 0.0292(3) -0.0029(3) -0.0006(2) -0.0008(3) H(1A) 0.051(4) 0.051(5) 0.084(5) 0.001(4) -0.023(3) -0.010(4) H(1B) 0.048(4) 0.067(4) 0.036(3) 0.008(3) -0.000(3) -0.008(3) H(2A) 0.061(5) 0.042(4) 0.064(4) 0.001(3) -0.018(4) -0.001(3) H(2B) 0.065(5) 0.051(3) 0.046(4) -0.019(3) -0.004(3) 0.006(3) H(3A) 0.048(3) 0.065(3) 0.040(4) 0.003(3) -0.004(3) 0.003(3) H(3B) 0.038(4) 0.048(3) 0.051(4) -0.009(3) 0.007(3) -0.000(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) 0.56849(5) 0.43256(9) 0.26366(6) 1 8 0.049 O(2) 0.59335(7) 0.23759(9) 0.22690(8) 1 8 0.057 O(3) 0.46859(9) 0.13864(11) -0.02406(5) 1 8 0.066 O(4) 0.35312(9) 0.25231(11) -0.11236(6) 1 8 0.063 O(5) 0.31348(10) 0.52470(10) -0.06986(7) 1 8 0.067 O(6) 0.42704(8) 0.59865(9) 0.04471(7) 1 8 0.068 N(1) 0.43602(4) 0.33305(5) 0.17611(4) 1 8 0.036 N(2) 0.32173(10) 0.23215(9) 0.05365(4) 1 8 0.031 N(3) 0.29937(6) 0.45302(6) 0.08758(5) 1 8 0.034 N(4) 0.53767(8) 0.33450(6) 0.22577(5) 1 8 0.035 N(5) 0.38757(7) 0.20834(8) -0.03336(7) 1 8 0.040 N(6) 0.35216(7) 0.52895(9) 0.01551(7) 1 8 0.044 C(1) 0.35879(8) 0.43948(9) 0.18356(7) 1 8 0.037 C(2) 0.38160(8) 0.21563(9) 0.14918(6) 1 8 0.035 C(3) 0.24457(6) 0.33925(9) 0.05052(5) 1 8 0.033 H(1A) 0.4017(11) 0.5228(12) 0.2055(9) 1 8 0.062 H(1B) 0.2921(10) 0.4197(10) 0.2394(7) 1 8 0.050 H(2A) 0.4430(12) 0.1422(9) 0.1468(9) 1 8 0.056 H(2B) 0.3156(11) 0.1931(9) 0.2066(7) 1 8 0.054 H(3A) 0.2099(8) 0.3526(9) -0.0252(8) 1 8 0.051 H(3B) 0.1736(7) 0.3198(8) 0.1017(8) 1 8 0.045 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) 119.78(6) 1_555 1_555 1_555 yes N(4) N(1) C(2) 120.58(6) 1_555 1_555 1_555 yes C(1) N(1) C(2) 115.39(7) 1_555 1_555 1_555 yes N(5) N(2) C(2) 115.36(8) 1_555 1_555 1_555 yes N(5) N(2) C(3) 117.07(6) 1_555 1_555 1_555 yes C(2) N(2) C(3) 114.54(7) 1_555 1_555 1_555 yes N(6) N(3) C(1) 116.46(6) 1_555 1_555 1_555 yes N(6) N(3) C(3) 116.81(7) 1_555 1_555 1_555 yes C(1) N(3) C(3) 114.59(6) 1_555 1_555 1_555 yes O(1) N(4) O(2) 124.97(8) 1_555 1_555 1_555 yes O(1) N(4) N(1) 117.77(6) 1_555 1_555 1_555 yes O(2) N(4) N(1) 117.23(7) 1_555 1_555 1_555 yes O(3) N(5) O(4) 125.82(8) 1_555 1_555 1_555 yes O(3) N(5) N(2) 116.99(7) 1_555 1_555 1_555 yes O(4) N(5) N(2) 116.97(7) 1_555 1_555 1_555 yes O(5) N(6) O(6) 125.80(9) 1_555 1_555 1_555 yes O(5) N(6) N(3) 116.67(7) 1_555 1_555 1_555 yes O(6) N(6) N(3) 117.35(7) 1_555 1_555 1_555 yes N(1) C(1) N(3) 108.23(8) 1_555 1_555 1_555 yes N(1) C(1) H(1A) 112.9(6) 1_555 1_555 1_555 yes N(1) C(1) H(1B) 109.3(6) 1_555 1_555 1_555 yes N(3) C(1) H(1A) 112.1(6) 1_555 1_555 1_555 yes N(3) C(1) H(1B) 105.8(5) 1_555 1_555 1_555 yes H(1A) C(1) H(1B) 108.2(9) 1_555 1_555 1_555 yes N(1) C(2) N(2) 108.36(8) 1_555 1_555 1_555 yes N(1) C(2) H(2A) 111.0(6) 1_555 1_555 1_555 yes N(1) C(2) H(2B) 108.9(5) 1_555 1_555 1_555 yes N(2) C(2) H(2A) 112.7(6) 1_555 1_555 1_555 yes N(2) C(2) H(2B) 106.9(5) 1_555 1_555 1_555 yes H(2A) C(2) H(2B) 108.8(8) 1_555 1_555 1_555 yes N(2) C(3) N(3) 112.44(8) 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) 107.3(5) 1_555 1_555 1_555 yes N(3) C(3) H(3A) 111.1(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) 108.4(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) 1.2186(13) 1_555 1_555 yes O(2) N(4) 1.2244(13) 1_555 1_555 yes O(3) N(5) 1.2079(12) 1_555 1_555 yes O(4) N(5) 1.2125(14) 1_555 1_555 yes O(5) N(6) 1.2140(14) 1_555 1_555 yes O(6) N(6) 1.2098(13) 1_555 1_555 yes N(1) N(4) 1.3502(13) 1_555 1_555 yes N(1) C(1) 1.4553(12) 1_555 1_555 yes N(1) C(2) 1.4535(12) 1_555 1_555 yes N(2) N(5) 1.4032(13) 1_555 1_555 yes N(2) C(2) 1.4509(12) 1_555 1_555 yes N(2) C(3) 1.4576(12) 1_555 1_555 yes N(3) N(6) 1.3945(15) 1_555 1_555 yes N(3) C(1) 1.4500(11) 1_555 1_555 yes N(3) C(3) 1.4609(12) 1_555 1_555 yes C(1) H(1A) 1.063(14) 1_555 1_555 yes C(1) H(1B) 1.090(12) 1_555 1_555 yes C(2) H(2A) 1.063(13) 1_555 1_555 yes C(2) H(2B) 1.105(12) 1_555 1_555 yes C(3) H(3A) 1.087(10) 1_555 1_555 yes C(3) H(3B) 1.085(10) 1_555 1_555 yes 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) -0.00028(4) -0.00289(11) -0.00014(3) 0.00015(3) 0.00046(5) 0.00015(2) -0.000157(18) -0.00124(4) 0.00019(3) 0.000335(18) O(2) -0.00022(6) -0.00119(11) -0.00150(6) 0.00002(4) -0.00033(6) 0.00026(3) -0.00046(3) -0.00175(5) -0.00110(4) -0.00033(2) O(3) -0.00264(10) 0.00018(13) 0.00013(6) -0.00078(6) -0.00111(7) -0.00090(4) -0.00054(4) -0.00044(4) 0.00095(4) 0.00076(3) O(4) -0.00267(10) 0.00188(15) 0.00007(3) 0.00092(6) -0.00003(6) 0.00014(3) 0.00026(2) -0.00004(4) 0.00001(3) 0.00021(2) O(5) -0.00495(11) -0.00165(12) -0.00032(5) -0.00292(6) -0.00016(6) -0.00039(4) 0.00025(4) -0.00079(5) -0.00034(4) 0.00013(3) O(6) -0.00018(8) -0.00056(10) -0.00354(10) -0.00089(5) 0.00020(5) -0.00048(4) -0.00179(5) -0.00018(5) -0.00143(5) -0.00106(3) N(1) -0.00003(5) -0.00057(6) 0.00025(3) 0.00010(2) -0.00011(4) 0.00007(2) -0.00016(2) -0.00006(3) -0.000143(15) -0.000004(12) N(2) -0.00022(5) -0.00003(9) 0.00008(2) 0.00021(3) -0.00019(4) -0.000029(17) -0.00004(2) -0.00035(2) -0.00003(2) -0.000014(13) N(3) 0.00026(5) -0.00014(6) -0.00023(3) -0.00003(2) -0.00007(3) -0.000169(17) 0.000129(19) -0.00018(3) -0.000117(18) 0.00013(2) N(4) -0.00001(5) -0.00103(8) -0.00004(3) 0.00010(3) -0.00009(5) -0.000039(19) -0.000030(16) -0.00079(3) -0.000253(17) 0.000018(14) N(5) -0.00078(6) 0.00072(8) 0.00015(5) 0.00026(4) -0.00029(4) -0.00026(2) -0.00005(2) -0.00045(3) 0.00018(2) 0.000174(16) N(6) -0.00058(6) -0.00012(8) -0.00066(6) -0.00045(4) -0.00027(4) -0.00026(3) -0.00026(3) -0.00031(3) -0.00049(3) -0.00022(2) C(1) 0.00061(6) -0.00047(9) -0.00058(4) 0.00007(4) -0.00006(4) -0.00051(3) 0.00027(2) 0.00016(3) 0.00015(2) -0.000016(17) C(2) 0.00038(7) -0.00007(8) -0.00012(4) 0.00015(4) -0.00004(4) -0.00018(2) -0.00006(2) -0.00002(3) 0.000046(19) -0.000156(16) C(3) -0.00005(4) 0.00021(10) 0.00004(3) -0.00011(3) 0.00003(3) -0.000035(15) 0.000032(15) 0.00019(3) -0.00010(2) 0.000005(14) loop_ _atom_site_anharm_gc_d_label _atom_site_anharm_gc_d_1111 _atom_site_anharm_gc_d_2222 _atom_site_anharm_gc_d_3333 _atom_site_anharm_gc_d_1112 _atom_site_anharm_gc_d_1222 _atom_site_anharm_gc_d_1113 _atom_site_anharm_gc_d_1333 _atom_site_anharm_gc_d_2223 _atom_site_anharm_gc_d_2333 _atom_site_anharm_gc_d_1122 _atom_site_anharm_gc_d_1133 _atom_site_anharm_gc_d_2233 _atom_site_anharm_gc_d_1123 _atom_site_anharm_gc_d_1223 _atom_site_anharm_gc_d_1233 O(1) 0.00002(3) 0.00041(8) 0.00003(2) -0.00004(2) -0.00009(3) -0.000030(13) 0.000001(10) 0.00012(3) 0.000010(13) 0.000029(17) 0.000009(8) 0.000035(13) 0.000020(8) -0.000017(11) -0.000015(7) O(2) 0.00001(3) 0.00031(8) -0.00002(3) -0.00005(2) -0.00016(4) -0.000008(19) 0.000096(17) 0.00015(3) 0.00005(2) 0.00010(2) -0.000025(11) 0.000102(18) -0.000010(12) 0.000031(15) 0.000043(10) O(3) -0.00004(7) 0.00009(10) 0.00024(5) -0.00003(3) 0.00003(4) -0.00006(2) 0.00011(2) 0.00001(3) -0.00008(2) 0.00007(3) 0.000027(19) 0.00007(2) -0.000074(14) 0.000033(14) -0.000059(15) O(4) 0.00049(7) 0.00040(11) 0.000068(15) -0.00009(4) -0.00006(5) 0.00008(2) 0.000050(14) -0.00016(3) -0.000028(15) 0.00014(3) 0.000066(11) 0.000060(14) -0.000045(14) 0.000065(15) -0.000025(10) O(5) -0.00056(7) 0.00023(8) 0.00013(3) -0.00029(4) 0.00003(4) -0.00034(3) 0.000037(19) 0.00020(3) 0.00011(2) -0.00001(3) -0.000043(17) 0.000124(18) -0.000081(17) 0.000052(17) 0.000032(14) O(6) 0.00009(6) 0.00016(7) -0.00017(6) -0.00001(3) -0.00006(3) 0.00007(3) -0.00005(3) 0.00005(3) 0.00013(3) 0.00008(2) 0.00005(2) 0.00007(2) 0.000030(16) 0.000038(15) -0.000011(16) N(1) 0.00012(2) -0.00006(4) 0.000099(14) 0.000008(14) 0.000044(17) -0.000023(15) 0.000011(11) -0.000027(14) -0.000011(8) 0.000020(14) 0.000024(8) 0.000012(9) 0.000020(6) 0.000002(9) -0.000021(5) N(2) -0.00008(3) 0.00034(5) 0.000021(14) 0.000023(17) -0.00009(3) -0.000017(12) 0.000001(9) -0.000010(19) 0.000006(10) 0.000034(12) 0.000008(5) 0.000021(8) -0.000011(6) 0.000008(8) 0.000004(5) N(3) 0.00014(2) -0.00007(3) 0.000001(13) -0.000032(16) -0.00005(2) 0.000011(12) 0.000022(9) -0.000029(17) -0.000030(10) 0.000035(11) 0.000039(6) -0.000006(8) -0.000017(7) 0.000004(8) -0.000009(6) N(4) 0.00007(3) -0.00015(7) 0.000026(15) 0.000043(15) 0.00009(2) 0.000014(12) -0.000000(8) 0.00006(2) 0.000007(9) -0.000027(16) -0.000002(6) 0.000021(10) -0.000015(6) 0.000006(9) 0.000013(5) N(5) -0.00000(3) 0.00008(7) 0.00008(2) -0.00001(2) -0.00000(3) -0.000007(16) 0.000001(12) 0.00000(2) 0.000014(12) 0.000064(16) 0.000026(8) 0.000022(10) 0.000009(9) 0.000006(10) -0.000019(7) N(6) -0.00007(3) 0.00005(6) -0.00006(3) -0.00004(2) -0.00008(3) -0.000033(17) -0.000054(15) -0.00006(3) -0.000016(18) 0.000011(16) -0.000027(11) 0.000022(12) -0.000003(10) -0.000029(11) 0.000008(9) C(1) 0.00013(4) -0.00015(6) 0.00005(2) 0.00003(2) -0.00000(3) 0.000010(17) 0.000043(13) 0.00006(2) 0.000024(12) 0.000007(15) 0.000038(9) -0.000004(9) 0.000000(8) 0.000014(9) 0.000009(7) C(2) 0.00001(4) 0.00004(6) 0.00007(2) -0.00001(2) -0.00002(3) 0.000023(15) 0.000015(11) 0.000038(18) 0.000002(10) 0.000019(15) 0.000012(8) 0.000011(8) -0.000005(7) 0.000009(8) -0.000024(6) C(3) -0.00002(2) 0.00023(7) 0.000005(15) -0.000006(16) -0.00006(3) 0.000013(10) 0.000002(8) -0.00002(2) -0.000031(11) 0.000026(13) -0.000006(5) -0.000005(9) -0.000012(6) 0.000020(7) -0.000002(5)