data_2007057
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  319
_journal_page_last  321
_publ_section_title
;
Triethylammonium Tris(thiobenzoato-O,S)cadmate(II)
;
loop_
_publ_author_name
  'Vittal, Jagadese J.'
  'Dean, Philip A. W.'
_chemical_formula_moiety  '[Et~3~NH][Cd(SCOPh)~3~]'
_chemical_formula_sum  'C27 H31 Cd N O3 S3'
_chemical_formula_structural  '[(C~2~H~5~)~3~NH][Cd(SCOC~6~H~5~)~3~]'
_chemical_formula_iupac  '(C6 H16 N1) [Cd (C7 H5 O1 S1)3]'
_chemical_formula_weight  626.11
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  19.6219(4)
_cell_length_b  15.5067(4)
_cell_length_c  19.4399(5)
_cell_angle_alpha  90.00
_cell_angle_beta  103.0150(10)
_cell_angle_gamma  90.00
_cell_volume  5763.0(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.443
_diffrn_ambient_temperature  296(2)
_refine_ls_R_factor_obs  .034
_refine_ls_wR_factor_obs  .070
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cd1  .644170(10)
  .707020(10)
  .670880(10)
  .05500(10)
  Uani d . 1 . Cd
  S1  .73722(4)  .79422(5)  .63483(3)  .0691(2) Uani d . 1 . S
  S2  .66898(4)  .56913(5)  .74342(3)  .0643(2) Uani d . 1 . S
  S3  .52374(4)  .76155(5)  .66524(5)  .0776(2) Uani d . 1 . S
  O1  .73842(10)  .78933(12)  .76892(9)  .0676(5) Uani d . 1 . O
  O2  .63633(10)  .56343(11)  .60706(8)  .0648(5) Uani d . 1 . O
  O3  .54800(11)  .7962(2)  .54129(11)  .0917(7) Uani d . 1 . O
  C1  .77141(13)  .81059(15)  .72467(12)  .0530(5) Uani d . 1 . C
  C2  .64941(11)  .5199(2)  .66188(11)  .0476(5) Uani d . 1 . C
  C3  .50890(13)  .8074(2)  .58182(14)  .0586(6) Uani d . 1 . C
  Cd2  .139630(10)
  .737860(10)
  .596140(10)
  .05810(10)
  Uani d . 1 . Cd
  S4  .14656(5)  .88871(5)  .64470(3)  .0721(2) Uani d . 1 . S
  S5  .25805(4)  .68569(6)  .57322(4)  .0741(2) Uani d . 1 . S
  S6  .03819(4)  .65303(5)  .52754(4)  .0671(2) Uani d . 1 . S
  O4  .11777(11)  .87622(11)  .50812(8)  .0660(5) Uani d . 1 . O
  O5  .21126(10)  .63894(13)  .68222(10)  .0695(5) Uani d . 1 . O
  O6  .03443(11)  .69451(13)  .65624(9)  .0736(5) Uani d . 1 . O
  C4  .13058(12)  .92638(15)  .55925(11)  .0487(5) Uani d . 1 . C
  C5  .26084(13)  .6336(2)  .65236(13)  .0557(6) Uani d . 1 . C
  C6  .00451(13)  .65505(15)  .60248(13)  .0527(5) Uani d . 1 . C
  C1A  .84214(13)  .85200(15)  .74681(12)  .0516(5) Uani d . 1 . C
  C2A  .88980(14)  .8518(2)  .70404(13)  .0595(6) Uani d . 1 . C
  H2A  .87770(14)  .8266(2)  .65955(13)  .071 Uiso calc R 1 . H
  C3A  .95523(14)  .8887(2)  .7266(2)  .0672(7) Uani d . 1 . C
  H3A  .98720(14)  .8868(2)  .6979(2)  .081 Uiso calc R 1 . H
  C4A  .9730(2)  .9282(2)  .7916(2)  .0727(8) Uani d . 1 . C
  H4A 1.0168(2)  .9536(2)  .8065(2)  .087 Uiso calc R 1 . H
  C5A  .9261(2)  .9299(2)  .8343(2)  .0830(9) Uani d . 1 . C
  H5A  .9381(2)  .9571(2)  .8779(2)  .100 Uiso calc R 1 . H
  C6A  .8610(2)  .8912(2)  .81278(14)  .0707(8) Uani d . 1 . C
  H6A  .8299(2)  .8915(2)  .84252(14)  .085 Uiso calc R 1 . H
  C1B  .64846(12)  .4234(2)  .65698(12)  .0498(5) Uani d . 1 . C
  C2B  .64731(13)  .3835(2)  .59246(14)  .0618(6) Uani d . 1 . C
  H2B  .64845(13)  .4167(2)  .55294(14)  .074 Uiso calc R 1 . H
  C3B  .6445(2)  .2943(2)  .5870(2)  .0777(8) Uani d . 1 . C
  H3B  .6444(2)  .2681(2)  .5440(2)  .093 Uiso calc R 1 . H
  C4B  .6418(2)  .2444(2)  .6449(2)  .0871(10) Uani d . 1 . C
  H4B  .6392(2)  .1847(2)  .6408(2)  .105 Uiso calc R 1 . H
  C5B  .6431(2)  .2829(2)  .7088(2)  .0899(10) Uani d . 1 . C
  H5B  .6416(2)  .2491(2)  .7480(2)  .108 Uiso calc R 1 . H
  C6B  .6465(2)  .3717(2)  .71532(15)  .0691(7) Uani d . 1 . C
  H6B  .6476(2)  .3972(2)  .75885(15)  .083 Uiso calc R 1 . H
  C1C  .44606(13)  .8649(2)  .56007(13)  .0567(6) Uani d . 1 . C
  C2C  .39339(15)  .8681(2)  .5969(2)  .0756(8) Uani d . 1 . C
  H2C  .39598(15)  .8325(2)  .6359(2)  .091 Uiso calc R 1 . H
  C3C  .3369(2)  .9233(3)  .5768(2)  .0976(11) Uani d . 1 . C
  H3C  .3020(2)  .9243(3)  .6021(2)  .117 Uiso calc R 1 . H
  C4C  .3324(2)  .9762(3)  .5200(2)  .1014(12) Uani d . 1 . C
  H4C  .2951(2) 1.0143(3)  .5075(2)  .122 Uiso calc R 1 . H
  C5C  .3825(2)  .9733(3)  .4815(2)  .1043(12) Uani d . 1 . C
  H5C  .3787(2) 1.0084(3)  .4420(2)  .125 Uiso calc R 1 . H
  C6C  .4395(2)  .9177(2)  .5013(2)  .0836(9) Uani d . 1 . C
  H6C  .4735(2)  .9160(2)  .4748(2)  .100 Uiso calc R 1 . H
  C1D  .13131(12) 1.02146(15)  .54797(11)  .0473(5) Uani d . 1 . C
  C2D  .17471(13) 1.0756(2)  .59547(14)  .0584(6) Uani d . 1 . C
  H2D  .20396(13) 1.0528(2)  .63572(14)  .070 Uiso calc R 1 . H
  C3D  .1745(2) 1.1638(2)  .5830(2)  .0737(8) Uani d . 1 . C
  H3D  .2045(2) 1.1999(2)  .6142(2)  .088 Uiso calc R 1 . H
  C4D  .1297(2) 1.1978(2)  .5241(2)  .0815(9) Uani d . 1 . C
  H4D  .1295(2) 1.2569(2)  .5158(2)  .098 Uiso calc R 1 . H
  C5D  .0855(2) 1.1452(2)  .47775(15)  .0756(8) Uani d . 1 . C
  H5D  .0545(2) 1.1689(2)  .43900(15)  .091 Uiso calc R 1 . H
  C6D  .08676(14) 1.0569(2)  .48849(13)  .0605(6) Uani d . 1 . C
  H6D  .05792(14) 1.0211(2)  .45603(13)  .073 Uiso calc R 1 . H
  C1E  .32406(13)  .58198(15)  .68620(13)  .0556(6) Uani d . 1 . C
  C2E  .38830(15)  .5940(2)  .6694(2)  .0702(7) Uani d . 1 . C
  H2E  .39257(15)  .6331(2)  .6343(2)  .084 Uiso calc R 1 . H
  C3E  .4463(2)  .5479(2)  .7046(2)  .0876(10) Uani d . 1 . C
  H3E  .4895(2)  .5571(2)  .6937(2)  .105 Uiso calc R 1 . H
  C4E  .4403(2)  .4889(2)  .7555(2)  .0888(10) Uani d . 1 . C
  H4E  .4794(2)  .4582(2)  .7789(2)  .107 Uiso calc R 1 . H
  C5E  .3768(2)  .4750(2)  .7721(2)  .0818(9) Uani d . 1 . C
  H5E  .3727(2)  .4342(2)  .8060(2)  .098 Uiso calc R 1 . H
  C6E  .3189(2)  .5222(2)  .73816(15)  .0675(7) Uani d . 1 . C
  H6E  .2762(2)  .5138(2)  .75026(15)  .081 Uiso calc R 1 . H
  C1F  -.06235(12)  .60782(15)  .60099(14)  .0542(6) Uani d . 1 . C
  C2F  -.08923(14)  .5475(2)  .5495(2)  .0669(7) Uani d . 1 . C
  H2F  -.06660(14)  .5368(2)  .5132(2)  .080 Uiso calc R 1 . H
  C3F  -.1499(2)  .5031(2)  .5521(2)  .0913(10) Uani d . 1 . C
  H3F  -.1679(2)  .4624(2)  .5176(2)  .110 Uiso calc R 1 . H
  C4F  -.1835(2)  .5188(3)  .6054(3)  .1081(14) Uani d . 1 . C
  H4F  -.2241(2)  .4887(3)  .6070(3)  .130 Uiso calc R 1 . H
  C5F  -.1577(2)  .5786(3)  .6561(3)  .1061(13) Uani d . 1 . C
  H5F  -.1811(2)  .5895(3)  .6918(3)  .127 Uiso calc R 1 . H
  C6F  -.0968(2)  .6232(2)  .6548(2)  .0767(8) Uani d . 1 . C
  H6F  -.0790(2)  .6632(2)  .6899(2)  .092 Uiso calc R 1 . H
  N1  .60291(12)  .7184(2)  .43338(11)  .0665(6) Uani d . 1 . N
  H1  .58547(12)  .7448(2)  .46753(11)  .080 Uiso calc R 1 . H
  C7  .6719(2)  .6801(2)  .47031(13)  .0693(7) Uani d . 1 . C
  H7A  .7037(2)  .7265(2)  .48964(13)  .083 Uiso calc R 1 . H
  H7B  .6648(2)  .6452(2)  .50947(13)  .083 Uiso calc R 1 . H
  C8  .7054(2)  .6257(2)  .4236(2)  .0833(9) Uani d . 1 . C
  H8A  .7520(4)  .6107(11)  .4482(4)  .100 Uiso calc R 1 . H
  H8B  .7073(10)  .6574(5)  .3816(5)  .100 Uiso calc R 1 . H
  H8C  .6785(6)  .5741(6)  .4110(9)  .100 Uiso calc R 1 . H
  C9  .5492(2)  .6535(2)  .4000(2)  .0826(9) Uani d . 1 . C
  H9A  .5646(2)  .6258(2)  .3614(2)  .099 Uiso calc R 1 . H
  H9B  .5057(2)  .6833(2)  .3803(2)  .099 Uiso calc R 1 . H
  C10  .5358(2)  .5854(3)  .4504(2)  .0968(11) Uani d . 1 . C
  H10A  .4978(8)  .5493(9)  .4270(4)  .116 Uiso calc R 1 . H
  H10B  .5239(11)  .6124(3)  .4905(6)  .116 Uiso calc R 1 . H
  H10C  .5771(4)  .5510(9)  .4657(9)  .116 Uiso calc R 1 . H
  C11  .6136(2)  .7893(2)  .3828(2)  .0964(11) Uani d . 1 . C
  H11A  .6528(2)  .8247(2)  .4062(2)  .116 Uiso calc R 1 . H
  H11B  .6262(2)  .7628(2)  .3423(2)  .116 Uiso calc R 1 . H
  C12  .5535(2)  .8453(3)  .3578(2)  .130(2) Uani d . 1 . C
  H12A  .5171(6)  .8133(6)  .3270(12)  .156 Uiso calc R 1 . H
  H12B  .5671(4)  .8931(10)  .3325(14)  .156 Uiso calc R 1 . H
  H12C  .5367(10)  .8663(16)  .3973(2)  .156 Uiso calc R 1 . H
  N2  .10729(12)  .8249(2)  .36859(10)  .0647(6) Uani d . 1 . N
  H2  .10816(12)  .8463(2)  .41238(10)  .078 Uiso calc R 1 . H
  C13  .0313(2)  .7978(3)  .3373(2)  .1079(13) Uani d . 1 . C
  H13A  .0254(2)  .7894(3)  .2869(2)  .129 Uiso calc R 1 . H
  H13B  .0228(2)  .7429(3)  .3577(2)  .129 Uiso calc R 1 . H
  C14  -.0203(2)  .8586(4)  .3489(2)  .140(2) Uani d . 1 . C
  H14A  -.0663(2)  .8357(9)  .3303(15)  .168 Uiso calc R 1 . H
  H14B  -.0150(10)  .9119(8)  .3255(14)  .168 Uiso calc R 1 . H
  H14C  -.0142(11)  .8689(16)  .3986(2)  .168 Uiso calc R 1 . H
  C15  .1287(2)  .8966(2)  .3276(2)  .0873(10) Uani d . 1 . C
  H15A  .0928(2)  .9408(2)  .3199(2)  .105 Uiso calc R 1 . H
  H15B  .1329(2)  .8753(2)  .2819(2)  .105 Uiso calc R 1 . H
  C16  .1970(2)  .9355(3)  .3650(2)  .1093(13) Uani d . 1 . C
  H16A  .1933(4)  .9559(15)  .4106(6)  .131 Uiso calc R 1 . H
  H16B  .2084(7)  .9828(10)  .3377(7)  .131 Uiso calc R 1 . H
  H16C  .2332(3)  .8927(5)  .3705(11)  .131 Uiso calc R 1 . H
  C17  .1532(2)  .7484(2)  .3791(2)  .0838(9) Uani d . 1 . C
  H17A  .1346(2)  .7065(2)  .4071(2)  .101 Uiso calc R 1 . H
  H17B  .1992(2)  .7653(2)  .4057(2)  .101 Uiso calc R 1 . H
  C18  .1607(2)  .7058(2)  .3110(2)  .0939(11) Uani d . 1 . C
  H18A  .1886(10)  .6546(8)  .3217(2)  .113 Uiso calc R 1 . H
  H18B  .1830(10)  .7450(6)  .2847(6)  .113 Uiso calc R 1 . H
  H18C  .1153(2)  .6907(13)  .2833(5)  .113 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
  Cd1  .05845(11)  .05172(10)  .05598(10)  -.00512(8)  .01522(8)  -.00210(8)
  S1  .0716(4)  .0881(5)  .0462(3)  -.0280(4)  .0108(3)  -.0033(3)
  S2  .0817(5)  .0633(4)  .0449(3)  .0032(3)  .0080(3)  .0004(3)
  S3  .0641(4)  .0767(5)  .0999(6)  .0048(4)  .0352(4)  .0235(4)
  O1  .0786(12)  .0747(12)  .0541(10)  -.0169(10)  .0247(9)  -.0061(9)
  O2  .0919(13)  .0551(10)  .0456(9)  -.0038(9)  .0119(9)  .0074(7)
  O3  .0793(14)  .126(2)  .0802(14)  .0150(13)  .0393(12)  -.0221(13)
  C1  .0644(15)  .0453(13)  .0490(12)  -.0028(11)  .0125(11)  -.0039(10)
  C2  .0423(12)  .0538(13)  .0473(12)  -.0010(10)  .0112(9)  .0064(10)
  C3  .0547(14)  .0555(15)  .069(2)  -.0093(11)  .0213(12)  -.0189(12)
  Cd2  .06448(12)  .05470(11)  .05534(10)  -.00530(8)  .01426(9)  .00281(8)
  S4  .1166(6)  .0584(4)  .0410(3)  -.0087(4)  .0172(4)  .0018(3)
  S5  .0672(4)  .0927(5)  .0668(4)  -.0046(4)  .0241(4)  .0120(4)
  S6  .0698(4)  .0740(4)  .0602(4)  -.0114(3)  .0207(3)  -.0111(3)
  O4  .0960(14)  .0585(10)  .0436(9)  -.0055(10)  .0161(9)  -.0083(8)
  O5  .0698(12)  .0789(13)  .0664(11)  .0086(10)  .0292(10)  .0080(9)
  O6  .0845(13)  .0817(13)  .0550(10)  -.0203(11)  .0169(10)  -.0110(9)
  C4  .0522(13)  .0535(13)  .0428(11)  -.0017(10)  .0156(10)  -.0004(10)
  C5  .0609(15)  .0492(13)  .0588(14)  -.0111(11)  .0174(12)  -.0095(11)
  C6  .0569(14)  .0461(12)  .0539(13)  .0066(10)  .0101(11)  .0039(10)
  C1A  .0594(14)  .0449(12)  .0486(12)  -.0032(10)  .0085(11)  -.0006(10)
  C2A  .062(2)  .0592(15)  .0559(14)  -.0054(12)  .0111(12)  -.0100(11)
  C3A  .060(2)  .066(2)  .076(2)  -.0033(13)  .0149(14)  -.0028(14)
  C4A  .067(2)  .065(2)  .077(2)  -.0134(14)  -.0031(15)  -.0011(14)
  C5A  .095(2)  .087(2)  .060(2)  -.027(2)  .002(2)  -.019(2)
  C6A  .084(2)  .075(2)  .0533(14)  -.016(2)  .0168(14)  -.0120(13)
  C1B  .0442(12)  .0505(13)  .0549(13)  .0000(10)  .0119(10)  .0058(10)
  C2B  .061(2)  .062(2)  .064(2)  -.0080(12)  .0191(13)  -.0054(12)
  C3B  .073(2)  .067(2)  .095(2)  -.0068(15)  .024(2)  -.022(2)
  C4B  .081(2)  .051(2)  .132(3)  .0001(15)  .029(2)  .003(2)
  C5B  .108(3)  .059(2)  .106(3)  .009(2)  .030(2)  .029(2)
  C6B  .084(2)  .060(2)  .066(2)  .0057(14)  .0214(14)  .0156(13)
  C1C  .0561(14)  .0597(15)  .0555(14)  -.0095(11)  .0152(11)  -.0137(11)
  C2C  .063(2)  .092(2)  .076(2)  .010(2)  .0256(15)  .005(2)
  C3C  .068(2)  .133(3)  .095(3)  .022(2)  .024(2)  .001(2)
  C4C  .082(2)  .118(3)  .096(3)  .027(2)  .002(2)  -.006(2)
  C5C  .113(3)  .111(3)  .085(2)  .018(2)  .013(2)  .027(2)
  C6C  .085(2)  .098(2)  .073(2)  -.001(2)  .030(2)  .002(2)
  C1D  .0487(12)  .0531(13)  .0439(11)  .0021(10)  .0182(10)  .0000(9)
  C2D  .0519(14)  .0579(15)  .0652(15)  .0005(11)  .0127(12)  .0009(12)
  C3D  .069(2)  .057(2)  .095(2)  -.0090(14)  .020(2)  -.005(2)
  C4D  .099(2)  .056(2)  .094(2)  .008(2)  .031(2)  .015(2)
  C5D  .098(2)  .072(2)  .057(2)  .021(2)  .018(2)  .0141(14)
  C6D  .070(2)  .065(2)  .0463(13)  .0096(13)  .0142(12)  -.0001(11)
  C1E  .0613(15)  .0424(12)  .0637(15)  -.0076(11)  .0152(12)  -.0148(11)
  C2E  .064(2)  .056(2)  .093(2)  -.0091(13)  .023(2)  -.0030(14)
  C3E  .062(2)  .069(2)  .130(3)  -.0039(15)  .018(2)  -.006(2)
  C4E  .085(2)  .061(2)  .109(3)  .006(2)  -.002(2)  -.003(2)
  C5E  .098(2)  .063(2)  .081(2)  .005(2)  .013(2)  .003(2)
  C6E  .078(2)  .058(2)  .070(2)  -.0050(14)  .0233(15)  -.0054(13)
  C1F  .0494(13)  .0439(12)  .0682(15)  .0094(10)  .0110(11)  .0090(11)
  C2F  .058(2)  .059(2)  .079(2)  -.0010(12)  .0063(13)  -.0005(14)
  C3F  .061(2)  .070(2)  .134(3)  -.010(2)  .001(2)  -.001(2)
  C4F  .060(2)  .083(3)  .187(4)  -.003(2)  .039(3)  .019(3)
  C5F  .082(2)  .095(3)  .159(4)  .012(2)  .067(3)  .013(3)
  C6F  .072(2)  .069(2)  .096(2)  .0101(15)  .035(2)  .002(2)
  N1  .078(2)  .079(2)  .0489(11)  .0078(12)  .0290(11)  .0012(10)
  C7  .076(2)  .085(2)  .0488(14)  -.008(2)  .0169(13)  .0008(13)
  C8  .082(2)  .093(2)  .081(2)  .016(2)  .031(2)  .006(2)
  C9  .074(2)  .104(2)  .065(2)  .006(2)  .0040(15)  .011(2)
  C10  .073(2)  .116(3)  .096(2)  -.017(2)  .008(2)  .023(2)
  C11  .113(3)  .103(3)  .088(2)  .029(2)  .055(2)  .035(2)
  C12  .154(4)  .133(4)  .126(3)  .048(3)  .082(3)  .051(3)
  N2  .081(2)  .0733(15)  .0420(10)  .0011(12)  .0190(10)  -.0089(10)
  C13  .092(3)  .155(4)  .076(2)  -.017(3)  .018(2)  -.038(2)
  C14  .078(3)  .240(6)  .109(3)  -.009(3)  .036(2)  -.067(4)
  C15  .117(3)  .080(2)  .069(2)  .020(2)  .031(2)  .010(2)
  C16  .097(3)  .131(3)  .112(3)  -.020(2)  .049(2)  .006(3)
  C17  .122(3)  .074(2)  .055(2)  .019(2)  .020(2)  .0047(14)
  C18  .122(3)  .084(2)  .078(2)  .022(2)  .029(2)  -.012(2)
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
  Cd1 S1 . 2.4958(7) y
  Cd1 S2 . 2.5473(7) y
  Cd1 S3 . 2.4889(8) y
  Cd1 O1 . 2.663(2) y
  Cd1 O2 . 2.537(2) y
  Cd1 O3 . 3.111(2) y
  S1 C1 . 1.743(2) y
  S2 C2 . 1.723(2) y
  S3 C3 . 1.734(3) y
  O1 C1 . 1.232(3) y
  O2 C2 . 1.239(3) y
  O3 C3 . 1.229(3) y
  C1 C1A . 1.502(3) ?
  C2 C1B . 1.499(3) ?
  C3 C1C . 1.504(4) ?
  Cd2 S4 . 2.5147(7) y
  Cd2 S5 . 2.5920(8) y
  Cd2 S6 . 2.5051(7) y
  Cd2 O4 . 2.718(2) y
  Cd2 O5 . 2.464(2) y
  Cd2 O6 . 2.677(2) y
  S4 C4 . 1.722(2) y
  S5 C5 . 1.728(3) y
  S6 C6 . 1.730(2) y
  O4 C4 . 1.242(3) y
  O5 C5 . 1.243(3) y
  O6 C6 . 1.239(3) y
  C4 C1D . 1.491(3) ?
  C5 C1E . 1.498(4) ?
  C6 C1F . 1.497(3) ?
  C1A C2A . 1.384(3) ?
  C1A C6A . 1.392(3) ?
  C2A C3A . 1.383(4) ?
  C3A C4A . 1.375(4) ?
  C4A C5A . 1.371(4) ?
  C5A C6A . 1.388(4) ?
  C1B C2B . 1.394(3) ?
  C1B C6B . 1.396(3) ?
  C2B C3B . 1.386(4) ?
  C3B C4B . 1.377(5) ?
  C4B C5B . 1.374(5) ?
  C5B C6B . 1.383(4) ?
  C1C C2C . 1.385(4) ?
  C1C C6C . 1.388(4) ?
  C2C C3C . 1.385(4) ?
  C3C C4C . 1.361(5) ?
  C4C C5C . 1.364(5) ?
  C5C C6C . 1.396(5) ?
  C1D C2D . 1.389(3) ?
  C1D C6D . 1.396(3) ?
  C2D C3D . 1.388(4) ?
  C3D C4D . 1.383(4) ?
  C4D C5D . 1.370(4) ?
  C5D C6D . 1.385(4) ?
  C1E C2E . 1.384(4) ?
  C1E C6E . 1.391(4) ?
  C2E C3E . 1.388(4) ?
  C3E C4E . 1.373(5) ?
  C4E C5E . 1.371(5) ?
  C5E C6E . 1.388(4) ?
  C1F C2F . 1.384(4) ?
  C1F C6F . 1.387(4) ?
  C2F C3F . 1.387(4) ?
  C3F C4F . 1.368(5) ?
  C4F C5F . 1.366(6) ?
  C5F C6F . 1.386(5) ?
  N1 C9 . 1.495(4) ?
  N1 C7 . 1.505(4) ?
  N1 C11 . 1.520(4) ?
  C7 C8 . 1.496(4) ?
  C9 C10 . 1.503(4) ?
  C11 C12 . 1.456(5) ?
  N2 C17 . 1.476(4) ?
  N2 C15 . 1.482(4) ?
  N2 C13 . 1.537(4) ?
  C13 C14 . 1.438(5) ?
  C15 C16 . 1.500(5) ?
  C17 C18 . 1.517(4) ?