#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012313.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_2012313 loop_ _publ_author_name 'Hu, Chunhua' 'Englert, Ulli' _publ_section_title ; Twinned dichlorobis(2,6-dichloropyrazine-N^4^)zinc(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1251 _journal_page_last 1252 _journal_paper_doi 10.1107/S0108270101012136 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Zn Cl2 (C4 H2 Cl2 N2)2]' _chemical_formula_moiety 'C8 H4 Cl6 N4 Zn' _chemical_formula_sum 'C8 H4 Cl6 N4 Zn' _chemical_formula_weight 434.22 _chemical_name_systematic ' Dichlorobis(2,6-dichloropyrazine-N^4^)zinc(II)' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.9540(10) _cell_angle_beta 76.1340(10) _cell_angle_gamma 79.4380(10) _cell_formula_units_Z 6 _cell_length_a 12.4478(7) _cell_length_b 12.4880(8) _cell_length_c 15.6692(9) _cell_measurement_reflns_used 31443 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.34 _cell_measurement_theta_min 1.37 _cell_volume 2273.7(2) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT+ (Bruker, 1999)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .992 _diffrn_measured_fraction_theta_max .992 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .046 _diffrn_reflns_av_sigmaI/netI .070 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 31443 _diffrn_reflns_theta_full 28.34 _diffrn_reflns_theta_max 28.34 _diffrn_reflns_theta_min 1.37 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.665 _exptl_absorpt_correction_T_max .587 _exptl_absorpt_correction_T_min .398 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.903 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1272 _exptl_crystal_size_max .36 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .20 _refine_diff_density_max .50 _refine_diff_density_min -.37 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref .808 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 515 _refine_ls_number_reflns 11257 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .808 _refine_ls_R_factor_all .074 _refine_ls_R_factor_gt .038 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0309P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .077 _reflns_number_gt 6480 _reflns_number_total 11257 _reflns_threshold_expression I>2\s(I) _cod_data_source_file gd1164.cif _cod_data_source_block I _cod_original_sg_symbol_H-M P-1 _cod_database_code 2012313 _cod_database_fobs_code 2012313 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Zn1 .69780(3) .87835(3) .24338(3) .04852(12) Uani d . 1 . . Zn Zn2 .31282(3) .15000(3) .28837(3) .04466(11) Uani d . 1 . . Zn Zn3 .99635(3) .51099(3) .21669(3) .04580(12) Uani d . 1 . . Zn Cl1 .71674(9) .76978(9) .37249(7) .0674(3) Uani d . 1 . . Cl Cl2 .80248(8) .86944(9) .11061(7) .0664(3) Uani d . 1 . . Cl Cl3 .68225(13) 1.33685(10) .09425(9) .0955(4) Uani d . 1 . . Cl Cl4 .53836(12) 1.22161(10) .43821(8) .0930(4) Uani d . 1 . . Cl Cl5 .37496(10) .89265(11) .04109(7) .0832(4) Uani d . 1 . . Cl Cl6 .25755(9) .78485(11) .38853(7) .0770(3) Uani d . 1 . . Cl Cl7 .33155(9) .04644(8) .41871(7) .0612(3) Uani d . 1 . . Cl Cl8 .42443(8) .14275(8) .15803(6) .0568(3) Uani d . 1 . . Cl Cl9 .34596(10) .60185(9) .13283(7) .0717(3) Uani d . 1 . . Cl Cl10 .18459(11) .50373(9) .47549(7) .0810(4) Uani d . 1 . . Cl Cl11 -.02003(11) .25743(11) .08050(8) .0898(4) Uani d . 1 . . Cl Cl12 -.13942(9) .08871(11) .41955(7) .0756(3) Uani d . 1 . . Cl Cl13 .99787(9) .39144(8) .34470(7) .0576(3) Uani d . 1 . . Cl Cl14 1.10453(9) .49922(9) .08680(7) .0657(3) Uani d . 1 . . Cl Cl15 1.07935(11) .95749(9) .10210(8) .0834(4) Uani d . 1 . . Cl Cl16 .97284(10) .80013(10) .44686(7) .0798(4) Uani d . 1 . . Cl Cl17 .64420(9) .67235(10) .02764(7) .0741(3) Uani d . 1 . . Cl Cl18 .53714(9) .53455(10) .37272(8) .0798(4) Uani d . 1 . . Cl N1 .6746(2) 1.0437(2) .2562(2) .0471(8) Uani d . 1 . . N N2 .6161(3) 1.2652(3) .2662(2) .0625(9) Uani d . 1 . . N N3 .5395(2) .8608(2) .23055(19) .0417(7) Uani d . 1 . . N N4 .3269(3) .8406(3) .2159(2) .0531(8) Uani d . 1 . . N N5 .3029(2) .3157(2) .29860(19) .0422(7) Uani d . 1 . . N N6 .2689(3) .5382(2) .3049(2) .0520(8) Uani d . 1 . . N N7 .1527(2) .1465(2) .2706(2) .0438(7) Uani d . 1 . . N N8 -.0667(3) .1695(3) .2509(2) .0526(8) Uani d . 1 . . N N9 1.0172(2) .6626(2) .24006(19) .0427(7) Uani d . 1 . . N N10 1.0256(3) .8688(3) .2731(2) .0557(8) Uani d . 1 . . N N11 .8283(2) .5395(2) .20641(19) .0448(7) Uani d . 1 . . N N12 .6051(3) .5992(3) .2001(2) .0536(8) Uani d . 1 . . N C1 .6939(3) 1.1248(3) .1838(3) .0548(10) Uani d . 1 . . C H1 .7303 1.1062 .1255 .071 Uiso calc R 1 . . H C2 .6631(3) 1.2341(3) .1903(3) .0569(11) Uani d . 1 . . C C3 .5997(3) 1.1846(3) .3372(3) .0562(10) Uani d . 1 . . C C4 .6278(3) 1.0733(3) .3348(3) .0529(10) Uani d . 1 . . C H4 .6138 1.0163 .3901 .069 Uiso calc R 1 . . H C5 .5130(3) .8786(3) .1509(2) .0441(9) Uani d . 1 . . C H5 .5688 .8995 .0960 .057 Uiso calc R 1 . . H C6 .4071(3) .8679(3) .1452(2) .0484(9) Uani d . 1 . . C C7 .3567(3) .8227(3) .2940(2) .0478(9) Uani d . 1 . . C C8 .4614(3) .8325(3) .3040(2) .0472(9) Uani d . 1 . . C H8 .4782 .8191 .3640 .061 Uiso calc R 1 . . H C9 .3279(3) .3931(3) .2241(2) .0474(9) Uani d . 1 . . C H9 .3575 .3712 .1660 .062 Uiso calc R 1 . . H C10 .3120(3) .5036(3) .2291(2) .0462(9) Uani d . 1 . . C C11 .2457(3) .4607(3) .3762(2) .0484(9) Uani d . 1 . . C C12 .2633(3) .3481(3) .3764(2) .0449(9) Uani d . 1 . . C H12 .2469 .2932 .4326 .058 Uiso calc R 1 . . H C13 .1243(3) .1909(3) .1906(3) .0530(10) Uani d . 1 . . C H13 .1815 .2160 .1379 .069 Uiso calc R 1 . . H C14 .0158(3) .2011(3) .1828(3) .0540(10) Uani d . 1 . . C C15 -.0360(3) .1263(3) .3287(2) .0464(9) Uani d . 1 . . C C16 .0727(3) .1132(3) .3398(2) .0443(9) Uani d . 1 . . C H16 .0907 .0792 .3989 .058 Uiso calc R 1 . . H C17 1.0447(3) .7472(3) .1734(2) .0483(9) Uani d . 1 . . C H17 1.0627 .7373 .1112 .063 Uiso calc R 1 . . H C18 1.0480(3) .8490(3) .1909(3) .0504(10) Uani d . 1 . . C C19 1.0007(3) .7828(3) .3380(3) .0505(10) Uani d . 1 . . C C20 .9948(3) .6794(3) .3242(2) .0456(9) Uani d . 1 . . C H20 .9745 .6186 .3754 .059 Uiso calc R 1 . . H C21 .7970(3) .5831(3) .1287(2) .0464(9) Uani d . 1 . . C H21 .8529 .5945 .0726 .060 Uiso calc R 1 . . H C22 .6851(3) .6122(3) .1277(3) .0500(10) Uani d . 1 . . C C23 .6386(3) .5530(3) .2760(3) .0512(10) Uani d . 1 . . C C24 .7491(3) .5231(3) .2812(3) .0513(10) Uani d . 1 . . C H24 .7698 .4898 .3394 .067 Uiso calc R 1 . . H 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 Zn1 .0427(3) .0440(2) .0577(3) -.00338(19) -.0124(2) -.0081(2) Zn2 .0441(3) .0397(2) .0465(3) -.00325(19) -.0053(2) -.0076(2) Zn3 .0494(3) .0440(2) .0455(3) .0009(2) -.0132(2) -.0141(2) Cl1 .0674(7) .0678(7) .0636(7) -.0012(6) -.0266(6) .0001(6) Cl2 .0498(6) .0742(7) .0678(7) -.0065(5) .0024(5) -.0160(6) Cl3 .1446(13) .0554(7) .0773(9) -.0239(7) -.0212(8) .0094(6) Cl4 .1363(12) .0781(8) .0651(8) .0123(8) -.0284(8) -.0282(7) Cl5 .0848(8) .1192(10) .0502(7) -.0306(7) -.0270(6) -.0008(7) Cl6 .0692(7) .1116(9) .0542(7) -.0437(7) .0138(5) -.0276(7) Cl7 .0709(7) .0541(6) .0521(6) -.0095(5) -.0140(5) .0033(5) Cl8 .0536(6) .0572(6) .0504(6) .0039(5) .0003(5) -.0131(5) Cl9 .1060(9) .0579(6) .0510(6) -.0336(6) -.0150(6) .0049(5) Cl10 .1290(11) .0618(7) .0473(7) -.0117(7) -.0017(7) -.0190(5) Cl11 .1017(10) .1114(10) .0609(8) -.0313(8) -.0413(7) .0105(7) Cl12 .0508(6) .1122(9) .0586(7) -.0246(6) .0002(5) -.0092(6) Cl13 .0718(7) .0451(5) .0540(6) .0029(5) -.0216(5) -.0061(5) Cl14 .0668(7) .0786(7) .0540(6) -.0065(6) -.0019(5) -.0307(6) Cl15 .1020(10) .0591(7) .0849(9) -.0280(6) -.0241(7) .0109(6) Cl16 .0837(8) .1051(9) .0636(7) -.0230(7) .0006(6) -.0494(7) Cl17 .0694(7) .0970(9) .0537(7) .0147(6) -.0266(5) -.0167(6) Cl18 .0634(7) .0951(9) .0660(8) -.0119(6) .0049(6) -.0054(7) N1 .0476(19) .0442(18) .054(2) -.0073(14) -.0197(16) -.0082(16) N2 .081(3) .046(2) .065(2) -.0041(18) -.031(2) -.0092(19) N3 .0402(17) .0398(16) .0445(19) -.0038(13) -.0068(14) -.0103(14) N4 .046(2) .058(2) .057(2) -.0107(16) -.0085(17) -.0149(17) N5 .0417(17) .0395(17) .0426(18) -.0069(13) -.0061(14) -.0046(14) N6 .068(2) .0454(18) .045(2) -.0092(16) -.0144(17) -.0107(16) N7 .0473(18) .0408(17) .0426(19) -.0084(14) -.0070(15) -.0073(14) N8 .056(2) .056(2) .052(2) -.0139(16) -.0170(17) -.0124(17) N9 .0433(18) .0394(17) .0439(19) .0005(13) -.0102(14) -.0086(15) N10 .054(2) .053(2) .066(2) -.0078(16) -.0142(18) -.0223(19) N11 .0468(19) .0438(17) .0442(19) -.0017(14) -.0104(15) -.0121(15) N12 .051(2) .056(2) .055(2) -.0016(16) -.0161(17) -.0136(17) C1 .060(3) .053(3) .052(3) -.012(2) -.015(2) -.005(2) C2 .072(3) .043(2) .060(3) -.013(2) -.023(2) -.003(2) C3 .064(3) .055(3) .057(3) .002(2) -.029(2) -.016(2) C4 .058(3) .052(2) .054(3) -.008(2) -.023(2) -.008(2) C5 .045(2) .041(2) .042(2) -.0063(17) -.0037(17) -.0059(17) C6 .051(2) .050(2) .044(2) -.0077(18) -.0109(19) -.0089(18) C7 .044(2) .053(2) .046(2) -.0144(18) .0046(18) -.0171(19) C8 .053(2) .046(2) .042(2) -.0069(18) -.0060(19) -.0118(18) C9 .049(2) .049(2) .044(2) -.0069(18) -.0064(18) -.0130(19) C10 .052(2) .045(2) .040(2) -.0131(18) -.0094(18) .0008(18) C11 .059(2) .048(2) .041(2) -.0084(19) -.0122(19) -.0108(19) C12 .051(2) .046(2) .036(2) -.0052(18) -.0094(17) -.0054(17) C13 .057(3) .055(2) .046(2) -.012(2) -.005(2) -.011(2) C14 .062(3) .056(2) .049(3) -.012(2) -.018(2) -.010(2) C15 .042(2) .052(2) .046(2) -.0118(18) -.0048(18) -.0138(19) C16 .046(2) .045(2) .041(2) -.0064(17) -.0078(18) -.0097(17) C17 .051(2) .050(2) .044(2) -.0004(18) -.0131(18) -.0096(19) C18 .044(2) .044(2) .060(3) -.0045(17) -.0151(19) -.003(2) C19 .040(2) .063(3) .050(2) -.0036(19) -.0063(18) -.022(2) C20 .046(2) .049(2) .043(2) -.0042(17) -.0075(17) -.0140(18) C21 .054(2) .047(2) .040(2) -.0015(18) -.0120(18) -.0143(18) C22 .058(3) .049(2) .048(2) .0042(19) -.019(2) -.0186(19) C23 .052(3) .046(2) .053(3) -.0095(19) -.002(2) -.0118(19) C24 .058(3) .054(2) .042(2) -.005(2) -.014(2) -.0079(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn .2839 1.4301 '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_publ_flag N1 Zn1 N3 101.30(11) yes N5 Zn2 N7 101.26(11) yes N9 Zn3 N11 101.53(11) yes Cl1 Zn1 Cl2 127.86(5) yes Cl7 Zn2 Cl8 127.53(4) yes Cl13 Zn3 Cl14 127.47(4) yes N3 Zn1 Cl1 104.02(8) no N1 Zn1 Cl1 108.99(9) no N3 Zn1 Cl2 103.96(8) no N1 Zn1 Cl2 107.43(9) no N7 Zn2 Cl7 108.37(9) no N5 Zn2 Cl7 107.06(8) no N7 Zn2 Cl8 106.07(9) no N5 Zn2 Cl8 103.54(8) no N9 Zn3 Cl14 104.94(9) no N11 Zn3 Cl14 110.53(9) no N9 Zn3 Cl13 105.69(8) no N11 Zn3 Cl13 103.80(9) no C1 N1 C4 117.6(3) no C1 N1 Zn1 120.3(3) no C4 N1 Zn1 121.6(3) no C2 N2 C3 115.7(3) no C5 N3 C8 118.5(3) no C5 N3 Zn1 121.6(2) no C8 N3 Zn1 119.9(2) no C7 N4 C6 114.6(3) no C12 N5 C9 118.6(3) no C12 N5 Zn2 121.9(2) no C9 N5 Zn2 119.3(2) no C11 N6 C10 115.8(3) no C16 N7 C13 117.9(3) no C16 N7 Zn2 121.1(2) no C13 N7 Zn2 120.6(2) no C15 N8 C14 114.8(3) no C17 N9 C20 117.9(3) no C17 N9 Zn3 121.9(2) no C20 N9 Zn3 120.1(2) no C19 N10 C18 114.9(3) no C21 N11 C24 118.4(3) no C21 N11 Zn3 122.0(2) no C24 N11 Zn3 119.4(2) no C22 N12 C23 115.4(3) no N1 C1 C2 120.4(4) no N1 C1 H1 119.8 no C2 C1 H1 119.8 no N2 C2 C1 123.1(4) no N2 C2 Cl3 117.6(3) no C1 C2 Cl3 119.3(3) no N2 C3 C4 123.8(4) no N2 C3 Cl4 117.3(3) no C4 C3 Cl4 118.9(3) no N1 C4 C3 119.2(4) no N1 C4 H4 120.4 no C3 C4 H4 120.4 no N3 C5 C6 119.9(3) no N3 C5 H5 120.0 no C6 C5 H5 120.0 no N4 C6 C5 123.8(4) no N4 C6 Cl5 117.4(3) no C5 C6 Cl5 118.9(3) no N4 C7 C8 124.3(3) no N4 C7 Cl6 117.1(3) no C8 C7 Cl6 118.6(3) no N3 C8 C7 118.9(3) no N3 C8 H8 120.5 no C7 C8 H8 120.5 no N5 C9 C10 119.7(3) no N5 C9 H9 120.1 no C10 C9 H9 120.1 no N6 C10 C9 122.8(3) no N6 C10 Cl9 118.0(3) no C9 C10 Cl9 119.2(3) no N6 C11 C12 124.3(3) no N6 C11 Cl10 116.8(3) no C12 C11 Cl10 118.9(3) no N5 C12 C11 118.7(3) no N5 C12 H12 120.7 no C11 C12 H12 120.7 no N7 C13 C14 120.0(4) no N7 C13 H13 120.0 no C14 C13 H13 120.0 no N8 C14 C13 123.8(4) no N8 C14 Cl11 116.4(3) no C13 C14 Cl11 119.8(3) no N8 C15 C16 123.6(3) no N8 C15 Cl12 116.8(3) no C16 C15 Cl12 119.5(3) no N7 C16 C15 120.0(3) no N7 C16 H16 120.0 no C15 C16 H16 120.0 no N9 C17 C18 120.4(3) no N9 C17 H17 119.8 no C18 C17 H17 119.8 no N10 C18 C17 123.4(4) no N10 C18 Cl15 117.9(3) no C17 C18 Cl15 118.7(3) no N10 C19 C20 124.1(4) no N10 C19 Cl16 118.2(3) no C20 C19 Cl16 117.8(3) no N9 C20 C19 119.4(3) no N9 C20 H20 120.3 no C19 C20 H20 120.3 no N11 C21 C22 119.3(3) no N11 C21 H21 120.4 no C22 C21 H21 120.4 no N12 C22 C21 123.9(4) no N12 C22 Cl17 116.6(3) no C21 C22 Cl17 119.5(3) no N12 C23 C24 123.2(4) no N12 C23 Cl18 117.2(3) no C24 C23 Cl18 119.6(3) no N11 C24 C23 119.7(3) no N11 C24 H24 120.1 no C23 C24 H24 120.1 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 N1 . 2.084(3) yes Zn1 N3 . 2.084(3) yes Zn2 N5 . 2.094(3) yes Zn2 N7 . 2.086(3) yes Zn3 N9 . 2.085(3) yes Zn3 N11 . 2.095(3) yes Zn1 Cl1 . 2.1833(11) yes Zn1 Cl2 . 2.1905(11) yes Zn2 Cl7 . 2.1757(10) yes Zn2 Cl8 . 2.1894(10) yes Zn3 Cl13 . 2.1924(10) yes Zn3 Cl14 . 2.1764(11) yes Cl3 C2 . 1.723(4) no Cl4 C3 . 1.718(4) no Cl5 C6 . 1.714(4) no Cl6 C7 . 1.714(4) no Cl9 C10 . 1.716(3) no Cl10 C11 . 1.725(4) no Cl11 C14 . 1.716(4) no Cl12 C15 . 1.709(4) no Cl15 C18 . 1.715(4) no Cl16 C19 . 1.716(4) no Cl17 C22 . 1.718(4) no Cl18 C23 . 1.721(4) no N1 C1 . 1.331(4) no N1 C4 . 1.338(4) no N2 C2 . 1.310(5) no N2 C3 . 1.309(5) no N3 C5 . 1.324(4) no N3 C8 . 1.337(4) no N4 C7 . 1.318(4) no N4 C6 . 1.323(4) no N5 C12 . 1.330(4) no N5 C9 . 1.335(4) no N6 C11 . 1.302(4) no N6 C10 . 1.321(4) no N7 C16 . 1.325(4) no N7 C13 . 1.344(4) no N8 C15 . 1.324(4) no N8 C14 . 1.329(5) no N9 C17 . 1.323(4) no N9 C20 . 1.340(4) no N10 C19 . 1.313(5) no N10 C18 . 1.325(5) no N11 C21 . 1.326(4) no N11 C24 . 1.339(4) no N12 C22 . 1.316(5) no N12 C23 . 1.318(5) no C1 C2 . 1.370(5) no C1 H1 . .9800 no C3 C4 . 1.377(5) no C4 H4 . .9800 no C5 C6 . 1.375(5) no C5 H5 . .9800 no C7 C8 . 1.380(5) no C8 H8 . .9800 no C9 C10 . 1.376(5) no C9 H9 . .9800 no C11 C12 . 1.382(5) no C12 H12 . .9800 no C13 C14 . 1.366(5) no C13 H13 . .9800 no C15 C16 . 1.381(5) no C16 H16 . .9800 no C17 C18 . 1.373(5) no C17 H17 . .9800 no C19 C20 . 1.379(5) no C20 H20 . .9800 no C21 C22 . 1.377(5) no C21 H21 . .9800 no C23 C24 . 1.374(5) no C24 H24 . .9800 no