#------------------------------------------------------------------------------ #$Date: 2017-10-21 08:07:47 +0300 (Sat, 21 Oct 2017) $ #$Revision: 202243 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229370.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7229370 loop_ _publ_author_name 'Jia, Jianhui' 'Liu, Yu' 'Huang, Shiliang' 'Xu, Jinjiang' 'Li, Shichun' 'Zhang, Haobin' 'Cao, Xiong' _publ_section_title ; Crystal structure transformation and step-by-step thermal decomposition behavior of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate ; _journal_issue 77 _journal_name_full 'RSC Adv.' _journal_page_first 49105 _journal_paper_doi 10.1039/C7RA08816G _journal_volume 7 _journal_year 2017 _chemical_absolute_configuration rmad _chemical_formula_moiety '0.5(C4 N16 O4), 2(H4 N)' _chemical_formula_sum 'C2 H8 N10 O2' _chemical_formula_weight 204.18 _chemical_name_systematic ABTOX _space_group_crystal_system tetragonal _space_group_IT_number 82 _space_group_name_Hall 'I -4' _space_group_name_H-M_alt 'I -4' _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_date 2017-03-20 _audit_creation_method ; Olex2 1.2 (compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5324) ; _audit_update_record ; 2017-08-09 deposited with the CCDC. 2017-10-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.5982(12) _cell_length_b 7.5982(12) _cell_length_c 13.294(3) _cell_measurement_reflns_used 1204 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.52 _cell_measurement_theta_min 3.06 _cell_volume 767.5(2) _computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)' _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_av_unetI/netI 0.0624 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3930 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.682 _diffrn_reflns_theta_min 3.065 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.151 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6171 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0865 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.8271. The \l/2 correction factor is 0.0015.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.767 _exptl_crystal_description block _exptl_crystal_F_000 424 _exptl_crystal_recrystallization_method 'Vapour deposition' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.281 _refine_diff_density_min -0.261 _refine_diff_density_rms 0.047 _refine_ls_abs_structure_details ; Flack x determined using 405 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -2.0(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 116 _refine_ls_number_reflns 1189 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0539 _refine_ls_R_factor_gt 0.0389 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0060P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0967 _refine_ls_wR_factor_ref 0.1068 _reflns_Friedel_coverage 0.909 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 986 _reflns_number_total 1189 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ra08816g2.cif _cod_data_source_block dm17170 _cod_original_cell_volume 767.5(3) _cod_database_code 7229370 _shelxl_version_number 2014-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.988 _shelx_estimated_absorpt_t_min 0.978 _olex2_refinement_description ; 1. Restrained distances N9-H9_$1 = N8_$2-H8B_$3 = N8_$2-H8A_$3 = N10_$4-H10_$3 0.82 with sigma of 0.02 2. Others Fixed Sof: N2(0.5) N3(0.5) N4(0.5) C1(0.5) N5(0.5) N6(0.5) N7(0.5) C2(0.5) ; _shelx_res_file ; TITL dm17170_a.res in I-4 REM Old TITL dm17170 in I-4 REM SHELXT solution in I-4 REM R1 0.164, Rweak 0.023, Alpha 0.079, Orientation as input REM Flack x = -0.451 ( 1.016 ) from Parsons' quotients REM Formula found by SHELXT: C6 N2 O2 CELL 0.71073 7.5982 7.5982 13.2944 90 90 90 ZERR 4 0.0012 0.0012 0.0031 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SFAC C H N O UNIT 8 32 40 8 EQIV $1 0.5+Y,1.5-X,1.5-Z EQIV $2 0.5+Y,0.5-X,1.5-Z EQIV $3 1.5-Y,-0.5+X,1.5-Z EQIV $4 +X,-1+Y,+Z DFIX 0.82 N9 H9_$1 N8_$2 H8b_$3 N8_$2 H8a_$3 N10_$4 H10_$3 L.S. 4 PLAN 10 SIZE 0.08 0.12 0.15 TEMP 22.85 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.043400 0.006000 FVAR 0.75236 O1 4 0.773506 0.773496 0.343300 11.00000 0.03529 0.03454 = 0.01658 -0.00128 -0.00156 -0.00500 N1 3 0.775164 0.775422 0.442755 11.00000 0.01869 0.02098 = 0.01918 -0.00014 -0.00041 0.00118 PART 1 N2 3 0.776069 0.621582 0.491578 10.50000 0.03678 0.01990 = 0.03046 0.00210 0.00126 0.00185 N3 3 0.782645 0.658304 0.587767 10.50000 0.04384 0.02284 = 0.02911 0.00546 -0.00069 0.00283 N4 3 0.786848 0.835108 0.602976 10.50000 0.03080 0.02169 = 0.02083 0.00406 0.00023 0.00359 C1 1 0.779134 0.907024 0.511093 10.50000 0.01497 0.02065 = 0.01950 -0.00044 -0.00076 0.00082 PART 0 N8 3 0.500000 0.500000 0.724405 10.50000 0.02910 0.02925 = 0.02614 0.00000 0.00000 -0.00362 H8A 2 0.559835 0.438799 0.686647 11.00000 0.09693 H8B 2 0.565919 0.568077 0.760138 11.00000 0.06938 N9 3 1.000000 0.500000 0.750000 10.25000 0.03079 0.03079 = 0.02309 0.00000 0.00000 0.00000 H9 2 1.054381 0.566288 0.705609 11.00000 0.04161 N10 3 0.500000 1.000000 0.750000 10.25000 0.03097 0.03097 = 0.02123 0.00000 0.00000 0.00000 H10 2 0.563542 1.054291 0.705361 11.00000 0.04379 PART 1 N5 3 0.775506 1.378877 0.508550 10.50000 0.03884 0.01770 = 0.03021 0.00393 -0.00139 -0.00189 N6 3 0.782418 1.341727 0.412795 10.50000 0.04492 0.02536 = 0.02936 0.00731 0.00327 -0.00075 N7 3 0.785389 1.166095 0.397320 10.50000 0.02746 0.02561 = 0.02178 0.00418 0.00001 -0.00469 C2 1 0.779401 1.093526 0.488864 10.50000 0.01619 0.01989 = 0.01916 -0.00179 0.00189 -0.00107 HKLF 4 REM dm17170_a.res in I-4 REM R1 = 0.0389 for 986 Fo > 4sig(Fo) and 0.0539 for all 1189 data REM 116 parameters refined using 4 restraints END WGHT 0.0434 0.0060 REM Highest difference peak 0.281, deepest hole -0.261, 1-sigma level 0.047 Q1 1 0.7708 1.2191 0.3446 11.00000 0.05 0.28 Q2 1 0.8002 0.8214 0.3923 11.00000 0.05 0.20 Q3 1 0.8551 0.7406 0.3091 11.00000 0.05 0.17 Q4 1 0.7788 0.8591 0.3051 11.00000 0.05 0.15 Q5 1 0.7771 1.2059 0.4545 11.00000 0.05 0.15 Q6 1 0.7750 0.9022 0.6545 11.00000 0.05 0.13 Q7 1 0.7621 1.1447 0.5256 11.00000 0.05 0.13 Q8 1 0.7661 0.8604 0.4732 11.00000 0.05 0.13 Q9 1 0.5219 0.7472 0.7524 11.00000 0.05 0.12 Q10 1 0.6650 1.1064 0.6449 11.00000 0.05 0.12 ; _shelx_res_checksum 97209 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.7735(3) 0.7735(3) 0.34330(10) 0.0288(4) Uani 1 1 d . . . . . N1 N 0.7752(3) 0.7754(3) 0.44276(12) 0.0196(4) Uani 1 1 d . . . . . N2 N 0.7761(6) 0.6216(5) 0.4916(5) 0.0290(9) Uani 0.5 1 d . . . A 1 N3 N 0.7826(6) 0.6583(6) 0.5878(4) 0.0319(11) Uani 0.5 1 d . . . A 1 N4 N 0.7868(9) 0.8351(9) 0.6030(6) 0.0244(12) Uani 0.5 1 d . . . A 1 C1 C 0.7791(5) 0.9070(5) 0.5111(4) 0.0184(9) Uani 0.5 1 d . . . A 1 N8 N 0.5000 0.5000 0.7244(2) 0.0282(6) Uani 1 2 d DS T P . . H8A H 0.560(7) 0.439(7) 0.687(3) 0.097(16) Uiso 1 1 d D . . . . H8B H 0.566(6) 0.568(5) 0.760(2) 0.069(13) Uiso 1 1 d D . . . . N9 N 1.0000 0.5000 0.7500 0.0282(9) Uani 1 4 d DS T P . . H9 H 1.054(4) 0.566(4) 0.706(3) 0.042(9) Uiso 1 1 d D . . . . N10 N 0.5000 1.0000 0.7500 0.0277(9) Uani 1 4 d DS T P . . H10 H 0.564(4) 1.054(4) 0.705(3) 0.044(10) Uiso 1 1 d D . . . . N5 N 0.7755(5) 1.3789(5) 0.5086(5) 0.0289(10) Uani 0.5 1 d . . . A 1 N6 N 0.7824(6) 1.3417(6) 0.4128(4) 0.0332(11) Uani 0.5 1 d . . . A 1 N7 N 0.7854(9) 1.1661(10) 0.3973(7) 0.0250(13) Uani 0.5 1 d . . . A 1 C2 C 0.7794(6) 1.0935(5) 0.4889(4) 0.0184(9) Uani 0.5 1 d . . . A 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0353(12) 0.0345(12) 0.0166(7) -0.0013(7) -0.0016(7) -0.0050(9) N1 0.0187(12) 0.0210(12) 0.0192(8) -0.0001(7) -0.0004(7) 0.0012(8) N2 0.037(2) 0.020(2) 0.030(3) 0.002(2) 0.001(2) 0.0019(15) N3 0.044(3) 0.023(2) 0.029(3) 0.0055(18) -0.001(2) 0.0028(18) N4 0.031(4) 0.022(3) 0.021(2) 0.004(3) 0.000(3) 0.004(2) C1 0.0150(17) 0.0206(19) 0.020(3) -0.0004(16) -0.0008(16) 0.0008(14) N8 0.0291(18) 0.0293(18) 0.0261(13) 0.000 0.000 -0.0036(12) N9 0.0308(14) 0.0308(14) 0.023(2) 0.000 0.000 0.000 N10 0.0310(13) 0.0310(13) 0.021(2) 0.000 0.000 0.000 N5 0.039(2) 0.0177(19) 0.030(2) 0.0039(19) -0.001(2) -0.0019(15) N6 0.045(3) 0.025(2) 0.029(3) 0.0073(19) 0.003(2) -0.0008(18) N7 0.027(4) 0.026(4) 0.022(2) 0.004(3) 0.000(3) -0.005(2) C2 0.0162(18) 0.0199(19) 0.019(2) -0.0018(16) 0.0019(16) -0.0011(14) 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 O1 N1 N2 118.4(3) . . O1 N1 C1 132.9(3) . . O1 N1 N5 118.4(3) . 4_756 O1 N1 C2 132.9(3) . 4_756 N2 N1 C1 108.7(4) . . N2 N1 N5 76.7(3) . 4_756 N2 N1 C2 71.9(3) . 4_756 N5 N1 C1 72.2(3) 4_756 . N5 N1 C2 108.7(4) 4_756 4_756 C2 N1 C1 60.9(3) 4_756 . N1 N2 N5 157.9(4) . 1_545 N1 N2 N5 51.7(3) . 4_756 N1 N2 C2 54.4(3) . 4_756 N3 N2 N1 106.7(4) . . N3 N2 N5 83.0(4) . 4_756 N3 N2 N5 95.3(3) . 1_545 N3 N2 C2 69.7(4) . 4_756 N5 N2 N5 134.3(4) 4_756 1_545 C2 N2 N5 137.4(3) 4_756 1_545 C2 N2 N5 84.8(3) 4_756 4_756 N2 N3 N4 110.9(6) . . N2 N3 N6 96.8(5) . 4_756 N2 N3 C2 62.7(3) . 4_756 N4 N3 C2 62.0(4) . 4_756 N6 N3 N4 47.1(4) 4_756 . N6 N3 C2 90.4(4) 4_756 4_756 N7 N3 N2 113.0(6) 4_756 . N7 N3 N4 20.4(5) 4_756 . N7 N3 N6 67.5(4) 4_756 4_756 N7 N3 C2 53.3(5) 4_756 4_756 N3 N4 C2 68.5(4) . 4_756 C1 N4 N3 105.5(6) . . C1 N4 C2 55.2(4) . 4_756 N6 N4 N3 65.3(5) 4_756 . N6 N4 C1 86.2(6) 4_756 . N6 N4 C2 105.8(7) 4_756 4_756 N7 N4 N3 45.3(17) 4_756 . N7 N4 C1 109(2) 4_756 . N7 N4 N6 111(2) 4_756 4_756 N7 N4 C2 53.4(17) 4_756 4_756 N1 C1 N5 53.5(3) . 4_756 N1 C1 N6 88.6(3) . 4_756 N1 C1 N7 95.2(4) . 4_756 N1 C1 C2 59.5(3) . 4_756 N1 C1 C2 126.0(4) . . N4 C1 N1 108.2(4) . . N4 C1 N5 85.8(5) . 4_756 N4 C1 N6 40.2(4) . 4_756 N4 C1 N7 18.1(4) . 4_756 N4 C1 C2 71.3(4) . 4_756 N4 C1 C2 125.8(5) . . N5 C1 N6 47.3(3) 4_756 4_756 N5 C1 N7 87.6(5) 4_756 4_756 N7 C1 N6 49.1(4) 4_756 4_756 C2 C1 N5 125.8(4) . 4_756 C2 C1 N5 95.1(4) 4_756 4_756 C2 C1 N6 89.2(4) 4_756 4_756 C2 C1 N6 133.0(4) . 4_756 C2 C1 N7 136.7(5) . 4_756 C2 C1 N7 53.2(4) 4_756 4_756 C2 C1 C2 133.8(5) 4_756 . H8A N8 H8B 111(5) . . N1 N5 N2 158.0(4) 3_576 1_565 N1 N5 N2 51.6(3) 3_576 3_576 N1 N5 C1 54.3(2) 3_576 3_576 N2 N5 N2 134.9(4) 3_576 1_565 C1 N5 N2 84.6(3) 3_576 3_576 C1 N5 N2 137.0(3) 3_576 1_565 N6 N5 N1 106.4(4) . 3_576 N6 N5 N2 82.8(4) . 3_576 N6 N5 N2 95.5(3) . 1_565 N6 N5 C1 69.5(4) . 3_576 N3 N6 C1 90.8(4) 3_576 3_576 N3 N6 N7 46.5(4) 3_576 . N4 N6 N3 67.6(4) 3_576 3_576 N4 N6 C1 53.5(5) 3_576 3_576 N4 N6 N5 113.7(6) 3_576 . N4 N6 N7 21.1(4) 3_576 . N5 N6 N3 97.5(5) . 3_576 N5 N6 C1 63.2(3) . 3_576 N5 N6 N7 111.3(6) . . N7 N6 C1 62.4(4) . 3_576 N3 N7 C1 106.9(7) 3_576 3_576 N3 N7 N6 66.0(5) 3_576 . N3 N7 C2 87.1(6) 3_576 . N4 N7 N3 114(2) 3_576 3_576 N4 N7 C1 53.2(16) 3_576 3_576 N4 N7 N6 48.2(17) 3_576 . N4 N7 C2 108.4(19) 3_576 . N6 N7 C1 68.5(4) . 3_576 C2 N7 C1 55.1(4) . 3_576 C2 N7 N6 105.6(7) . . N1 C2 N2 53.7(3) 3_576 3_576 N1 C2 N3 89.0(3) 3_576 3_576 N1 C2 N4 95.8(4) 3_576 3_576 N1 C2 C1 59.6(3) 3_576 3_576 N1 C2 C1 125.9(4) 3_576 . N2 C2 N3 47.6(3) 3_576 3_576 N2 C2 N4 88.3(5) 3_576 3_576 N4 C2 N3 49.4(3) 3_576 3_576 C1 C2 N2 125.5(4) . 3_576 C1 C2 N2 95.4(3) 3_576 3_576 C1 C2 N3 132.7(4) . 3_576 C1 C2 N3 89.6(4) 3_576 3_576 C1 C2 N4 53.4(4) 3_576 3_576 C1 C2 N4 136.2(5) . 3_576 C1 C2 C1 133.8(5) 3_576 . N7 C2 N1 108.0(5) . 3_576 N7 C2 N2 85.2(5) . 3_576 N7 C2 N3 39.5(4) . 3_576 N7 C2 N4 18.2(3) . 3_576 N7 C2 C1 126.1(5) . . N7 C2 C1 71.6(4) . 3_576 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 N1 1.322(2) . N1 N2 1.337(5) . N1 C1 1.351(5) . N1 N5 1.338(5) 4_756 N1 C2 1.350(5) 4_756 N2 N3 1.310(8) . N2 N5 1.660(5) 4_756 N2 N5 1.858(5) 1_545 N2 C2 1.577(6) 4_756 N3 N4 1.359(8) . N3 N6 1.335(5) 4_756 N3 N7 1.060(10) 4_756 N3 C2 1.664(6) 4_756 N4 C1 1.339(10) . N4 N6 1.076(10) 4_756 N4 N7 0.520(5) 4_756 N4 C2 1.580(9) 4_756 C1 N5 1.584(6) 4_756 C1 N6 1.662(6) 4_756 C1 N7 1.584(9) 4_756 C1 C2 1.448(5) . C1 C2 1.370(5) 4_756 N8 H8A 0.82(2) . N8 H8B 0.86(2) . N9 H9 0.88(2) . N10 H10 0.87(2) . N5 N1 1.338(5) 3_576 N5 N2 1.858(5) 1_565 N5 N2 1.659(5) 3_576 N5 C1 1.584(6) 3_576 N5 N6 1.305(8) . N6 N3 1.335(5) 3_576 N6 N4 1.076(10) 3_576 N6 C1 1.662(6) 3_576 N6 N7 1.350(8) . N7 N3 1.060(10) 3_576 N7 N4 0.520(5) 3_576 N7 C1 1.584(9) 3_576 N7 C2 1.337(10) . C2 N1 1.350(5) 3_576 C2 N2 1.577(6) 3_576 C2 N3 1.664(6) 3_576 C2 N4 1.580(9) 3_576 C2 C1 1.370(5) 3_576