#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002973.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_2002973 loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' 'Gregson, Richard M.' 'Lavender, Emma S.' _publ_section_title ; Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), trans-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol--4,4'-trimethylenedipiperidine--water (2/2/1) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 573 _journal_page_last 590 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C12 H10 O4 S, C12 H10 N2' _chemical_formula_sum 'C24 H20 N2 O4 S' _chemical_formula_weight 432.48 _chemical_name_systematic ; 4,4'-Sulphonyldiphenol - trans-1,2-bis(4-pyridyl)ethylene (1/1) ; _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 115.037(8) _cell_angle_beta 102.398(10) _cell_angle_gamma 94.239(10) _cell_formula_units_Z 2 _cell_length_a 7.3981(8) _cell_length_b 12.7472(15) _cell_length_c 13.0006(13) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 18.19 _cell_measurement_theta_min 9.92 _cell_volume 1065.9(2) _computing_cell_refinement 'SET4 & CELDIM (Enraf-Nonius, 1992)' _computing_data_collection 'CAD4 (Enraf-Nonius, 1992)' _computing_data_reduction 'DATRD2 in NRCVAX96 (Gabe et al., 1989)' _computing_molecular_graphics 'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)' _computing_publication_material 'NRCVAX96, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)' _computing_structure_refinement 'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 294.0(10) _diffrn_measured_fraction_theta_full .99 _diffrn_measured_fraction_theta_max .99 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .000 _diffrn_reflns_av_sigmaI/netI .0200 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3829 _diffrn_reflns_theta_full 25.19 _diffrn_reflns_theta_max 25.19 _diffrn_reflns_theta_min 2.86 _diffrn_standards_decay_% 'no decay, variation 1.0' _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .186 _exptl_absorpt_correction_T_max .9667 _exptl_absorpt_correction_T_min .9487 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'ABSO in NRCVAX (Gabe et al., 1989)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 452 _exptl_crystal_size_max .42 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .24 _refine_diff_density_max .207 _refine_diff_density_min -.200 _refine_ls_extinction_coef .0143(18) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref .980 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 330 _refine_ls_number_reflns 3829 _refine_ls_number_restraints 41 _refine_ls_restrained_S_all .976 _refine_ls_R_factor_all .0509 _refine_ls_R_factor_gt .0357 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.2472P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref .1002 _reflns_number_gt 2948 _reflns_number_total 3829 _reflns_threshold_expression >2\s(I) _[local]_cod_data_source_file cf0004.cif _[local]_cod_data_source_block 6b _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2002973 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 S1 .82943(7) .55391(4) .74918(4) .04926(16) Uani d . 1 . . S O11 1.02967(18) .56344(13) .79019(12) .0697(4) Uani d . 1 . . O O12 .7643(2) .62654(11) .69430(11) .0656(4) Uani d . 1 . . O O14 .5387(2) .06276(10) .39318(11) .0601(4) Uani d . 1 . . O O24 .51420(19) .69229(14) 1.15436(11) .0621(4) Uani d . 1 . . O C11 .7301(2) .40695(15) .64627(14) .0420(4) Uani d . 1 . . C C12 .7484(2) .31507(15) .67547(14) .0464(4) Uani d . 1 . . C C13 .6825(3) .20075(16) .59032(15) .0497(4) Uani d . 1 . . C C14 .5977(2) .17650(15) .47434(14) .0444(4) Uani d . 1 . . C C15 .5755(3) .26910(16) .44650(15) .0534(5) Uani d . 1 . . C C16 .6415(3) .38335(16) .53204(15) .0514(5) Uani d . 1 . . C C21 .7369(2) .58675(14) .87023(14) .0428(4) Uani d . 1 . . C C22 .8532(3) .61383(17) .98039(16) .0531(5) Uani d . 1 . . C C23 .7809(3) .64904(18) 1.07650(16) .0562(5) Uani d . 1 . . C C24 .5921(3) .65669(15) 1.06364(14) .0459(4) Uani d . 1 . . C C25 .4759(2) .62635(15) .95253(15) .0478(4) Uani d . 1 . . C C26 .5482(2) .59275(15) .85702(14) .0473(4) Uani d . 1 . . C N31 .3703(12) .0257(5) .1680(3) .0516(15) Uani d PD .771(5) A -1 N C32 .3394(12) .1049(4) .1295(4) .0742(15) Uani d PD .771(5) A -1 C C33 .2534(8) .0812(3) .0156(3) .0671(10) Uani d PD .771(5) A -1 C C34 .2030(4) -.0317(3) -.06983(19) .0483(7) Uani d PD .771(5) A -1 C C35 .2377(6) -.1174(3) -.0323(3) .0672(10) Uani d PD .771(5) A -1 C C36 .3215(7) -.0854(4) .0865(3) .0622(12) Uani d PD .771(5) A -1 C C37 .1152(4) -.0581(2) -.1918(2) .0549(7) Uani d PD .771(5) A -1 C N41 -.2424(10) -.2480(5) -.6352(3) .0597(19) Uani d PD .771(5) A -1 N C42 -.1767(8) -.3280(3) -.6038(3) .0580(8) Uani d PD .771(5) A -1 C C43 -.0798(4) -.3025(3) -.4912(2) .0515(7) Uani d PD .771(5) A -1 C C44 -.0404(3) -.1887(3) -.40347(19) .0453(6) Uani d PD .771(5) A -1 C C45 -.1048(4) -.1049(3) -.4355(2) .0596(8) Uani d PD .771(5) A -1 C C46 -.2070(6) -.1383(4) -.5509(3) .0648(10) Uani d PD .771(5) A -1 C C47 .0600(3) -.1622(2) -.2827(2) .0504(7) Uani d PD .771(5) A -1 C N51 .354(4) .0287(18) .1726(9) .063(7) Uiso d PD .229(5) A -2 N C52 .297(3) -.0852(17) .1039(10) .063(2) Uiso d PD .229(5) A -2 C C53 .217(2) -.1375(10) -.0154(9) .063(2) Uiso d PD .229(5) A -2 C C54 .1970(17) -.0704(8) -.0732(6) .041(2) Uiso d PD .229(5) A -2 C C55 .257(3) .0503(9) -.0029(11) .063(2) Uiso d PD .229(5) A -2 C C56 .314(4) .0970(14) .1204(11) .063(2) Uiso d PD .229(5) A -2 C C57 .1067(12) -.1262(7) -.1995(6) .053(2) Uiso d PD .229(5) A -2 C N61 -.231(4) -.2414(15) -.6349(9) .063(7) Uiso d PD .229(5) A -2 N C62 -.194(2) -.1247(12) -.5680(9) .063(2) Uiso d PD .229(5) A -2 C C63 -.1015(17) -.0698(8) -.4503(8) .063(2) Uiso d PD .229(5) A -2 C C64 -.0379(13) -.1359(7) -.3948(6) .041(2) Uiso d PD .229(5) A -2 C C65 -.073(2) -.2563(8) -.4629(9) .063(2) Uiso d PD .229(5) A -2 C C66 -.171(3) -.3057(10) -.5815(10) .063(2) Uiso d PD .229(5) A -2 C C67 .0613(11) -.0772(7) -.2690(6) .053(2) Uiso d PD .229(5) A -2 C H14 .4858 .0595 .3294 .090 Uiso calc R 1 . . H H24 .5952 .7087 1.2156 .093 Uiso calc R 1 . . H H12 .8054 .3307 .7528 .056 Uiso calc R 1 . . H H13 .6946 .1392 .6103 .060 Uiso calc R 1 . . H H15 .5158 .2539 .3697 .064 Uiso calc R 1 . . H H16 .6262 .4452 .5128 .062 Uiso calc R 1 . . H H22 .9797 .6083 .9894 .064 Uiso calc R 1 . . H H23 .8593 .6678 1.1505 .067 Uiso calc R 1 . . H H25 .3483 .6288 .9427 .057 Uiso calc R 1 . . H H26 .4698 .5739 .7830 .057 Uiso calc R 1 . . H H32 .3793 .1837 .1844 .089 Uiso calc PR .771(5) A -1 H H33 .2298 .1426 -.0030 .080 Uiso calc PR .771(5) A -1 H H35 .2049 -.1966 -.0868 .081 Uiso calc PR .771(5) A -1 H H36 .3437 -.1445 .1091 .075 Uiso calc PR .771(5) A -1 H H37 .0962 .0061 -.2066 .066 Uiso calc PR .771(5) A -1 H H42 -.1981 -.4055 -.6617 .070 Uiso calc PR .771(5) A -1 H H43 -.0405 -.3624 -.4741 .062 Uiso calc PR .771(5) A -1 H H45 -.0797 -.0262 -.3799 .072 Uiso calc PR .771(5) A -1 H H46 -.2527 -.0808 -.5698 .078 Uiso calc PR .771(5) A -1 H H47 .0875 -.2261 -.2693 .060 Uiso calc PR .771(5) A -1 H H52 .3119 -.1347 .1398 .075 Uiso calc PR .229(5) A -2 H H53 .1771 -.2188 -.0566 .075 Uiso calc PR .229(5) A -2 H H55 .2589 .1004 -.0380 .075 Uiso calc PR .229(5) A -2 H H56 .3248 .1774 .1664 .075 Uiso calc PR .229(5) A -2 H H57 .0774 -.2081 -.2356 .063 Uiso calc PR .229(5) A -2 H H62 -.2345 -.0778 -.6037 .075 Uiso calc PR .229(5) A -2 H H63 -.0817 .0118 -.4082 .075 Uiso calc PR .229(5) A -2 H H65 -.0317 -.3046 -.4292 .075 Uiso calc PR .229(5) A -2 H H66 -.1954 -.3873 -.6252 .075 Uiso calc PR .229(5) A -2 H H67 .0958 .0044 -.2347 .063 Uiso calc PR .229(5) A -2 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 S1 .0547(3) .0437(3) .0353(2) -.00104(19) .00831(19) .00829(19) O11 .0483(8) .0751(10) .0499(8) -.0056(7) .0093(6) .0001(7) O12 .1037(11) .0448(7) .0469(7) .0051(7) .0206(7) .0207(6) O14 .0824(10) .0410(7) .0394(7) .0053(6) .0051(7) .0084(6) O24 .0586(8) .0849(10) .0385(7) .0176(7) .0118(6) .0240(7) C11 .0416(9) .0433(9) .0321(8) .0057(7) .0052(7) .0111(7) C12 .0510(10) .0521(10) .0305(8) .0067(8) .0049(7) .0167(8) C13 .0613(11) .0450(10) .0411(10) .0083(8) .0100(8) .0198(8) C14 .0477(10) .0409(9) .0351(9) .0062(7) .0082(7) .0102(7) C15 .0623(12) .0518(11) .0317(9) .0086(9) -.0025(8) .0130(8) C16 .0636(12) .0430(10) .0387(9) .0114(8) .0017(8) .0160(8) C21 .0481(10) .0371(9) .0324(8) .0044(7) .0037(7) .0097(7) C22 .0473(10) .0655(12) .0413(10) .0153(9) .0055(8) .0216(9) C23 .0532(11) .0756(13) .0341(9) .0156(10) .0014(8) .0237(9) C24 .0521(10) .0472(10) .0355(9) .0088(8) .0074(8) .0182(8) C25 .0420(10) .0493(10) .0406(10) .0063(8) .0021(8) .0143(8) C26 .0497(10) .0454(10) .0308(9) .0028(8) -.0037(7) .0104(7) N31 .060(2) .0457(19) .0315(15) .0075(11) .0033(11) .0064(10) C32 .102(4) .0460(17) .0426(16) -.0030(17) -.0095(16) .0073(13) C33 .097(2) .0458(17) .0417(17) .005(2) -.0010(17) .0148(14) C34 .0502(15) .0453(18) .0395(14) .0034(15) .0030(10) .0152(13) C35 .092(3) .0415(16) .0365(15) .0006(16) -.0017(15) -.0009(13) C36 .080(3) .0492(15) .0393(17) .0136(16) .0031(16) .0091(14) C37 .0655(17) .0474(15) .0426(14) .0074(12) .0032(12) .0177(12) N41 .0457(19) .091(3) .0318(15) .0132(13) .0071(9) .0198(13) C42 .0534(16) .064(2) .0386(16) .0039(17) .0106(15) .0090(14) C43 .0507(14) .0563(17) .0413(15) .0052(15) .0090(12) .0189(13) C44 .0404(13) .0507(18) .0390(13) .0029(13) .0076(10) .0174(13) C45 .0661(18) .0535(17) .0421(14) .0088(15) .0036(13) .0116(13) C46 .065(2) .078(2) .0497(19) .0211(16) .0087(15) .0297(16) C47 .0544(15) .0504(15) .0387(13) .0044(11) .0055(11) .0173(11) 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' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 6 -3 0 7 -3 1 6 -1 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 O11 S1 O12 117.84(9) no O11 S1 C11 108.82(8) no O11 S1 C21 107.58(8) no O12 S1 C11 106.86(8) no O12 S1 C21 107.90(8) no C11 S1 C21 107.42(8) no S1 C11 C12 121.72(12) no S1 C11 C16 118.45(13) no C12 C11 C16 119.72(16) no C11 C12 C13 120.04(15) no C12 C13 C14 120.37(16) no O14 C14 C15 122.50(15) no O14 C14 C13 118.30(16) no C13 C14 C15 119.20(16) no C14 C15 C16 120.19(16) no C11 C16 C15 120.43(17) no S1 C21 C22 120.63(14) no S1 C21 C26 119.48(13) no C22 C21 C26 119.77(16) no C21 C22 C23 119.82(17) no C22 C23 C24 120.44(16) no O24 C24 C25 117.56(16) no O24 C24 C23 123.18(15) no C23 C24 C25 119.27(16) no C24 C25 C26 120.32(17) no C21 C26 C25 120.34(16) no C32 N31 C36 115.6(2) no N31 C32 C33 125.6(3) no C32 C33 C34 120.0(3) no C33 C34 C35 115.7(2) no C33 C34 C37 120.6(3) no C35 C34 C37 123.8(2) no C34 C35 C36 120.6(3) no N31 C36 C35 122.5(3) no C34 C37 C47 127.1(2) no C42 N41 C46 116.5(2) no N41 C42 C43 123.8(3) no C42 C43 C44 120.1(3) no C43 C44 C45 116.5(2) no C43 C44 C47 119.9(2) no C45 C44 C47 123.6(2) no C44 C45 C46 119.9(3) no N41 C46 C45 123.1(3) no C37 C47 C44 126.8(2) no C52 N51 C56 115.2(6) no N51 C52 C53 126.0(8) no C52 C53 C54 119.7(7) no C53 C54 C55 115.5(5) no C53 C54 C57 119.4(6) no C55 C54 C57 124.9(6) no C54 C55 C56 120.5(7) no N51 C56 C55 121.3(8) no C54 C57 C67 128.9(6) no C62 N61 C66 116.4(6) no N61 C62 C63 124.3(7) no C62 C63 C64 119.6(6) no C63 C64 C65 116.8(5) no C63 C64 C67 119.6(5) no C65 C64 C67 123.6(5) no C64 C65 C66 120.3(6) no N61 C66 C65 122.6(7) no C57 C67 C64 127.4(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 O11 1.4397(14) no S1 O12 1.4409(14) no S1 C11 1.7585(17) no S1 C21 1.7516(17) no O14 C14 1.349(2) no O24 C24 1.344(2) no C11 C12 1.383(2) no C11 C16 1.379(2) no C12 C13 1.373(2) no C13 C14 1.390(2) no C14 C15 1.384(3) no C15 C16 1.374(2) no C21 C22 1.385(2) no C21 C26 1.381(2) no C22 C23 1.377(3) no C23 C24 1.386(3) no C24 C25 1.386(2) no C25 C26 1.371(2) no N31 C32 1.317(4) no N31 C36 1.322(4) no C32 C33 1.370(4) no C33 C34 1.354(4) no C34 C35 1.391(4) no C34 C37 1.457(3) no C35 C36 1.399(4) no C37 C47 1.308(3) no N41 C42 1.335(5) no N41 C46 1.323(5) no C42 C43 1.369(4) no C43 C44 1.373(4) no C44 C45 1.381(4) no C44 C47 1.464(3) no C45 C46 1.388(4) no N51 C52 1.317(7) no N51 C56 1.325(6) no C52 C53 1.368(7) no C53 C54 1.353(6) no C54 C55 1.391(6) no C54 C57 1.456(5) no C55 C56 1.402(6) no C57 C67 1.303(5) no N61 C62 1.337(7) no N61 C66 1.324(7) no C62 C63 1.369(6) no C63 C64 1.370(5) no C64 C65 1.378(6) no C64 C67 1.464(5) no C65 C66 1.389(6) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O14 H14 N31 . .82 1.93 2.743(4) 171 no O14 H14 N51 . .82 1.92 2.730(7) 172 no O24 H24 N41 1_667 .82 1.87 2.688(5) 173 no O24 H24 N61 1_667 .82 1.90 2.714(7) 174 no C16 H16 O12 . .93 2.44 2.848(2) 107 no C22 H22 O11 . .93 2.52 2.898(2) 104 no C25 H25 O11 1_455 .93 2.55 3.344(2) 144 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O11 S1 C11 C16 -117.56(15) no O12 S1 C11 C16 10.68(17) no C21 S1 C11 C16 126.25(15) no O11 S1 C11 C12 58.64(17) no O12 S1 C11 C12 -173.12(14) no C21 S1 C11 C12 -57.55(16) no C16 C11 C12 C13 1.5(3) no S1 C11 C12 C13 -174.62(14) no C11 C12 C13 C14 .3(3) no C12 C13 C14 O14 178.62(16) no C12 C13 C14 C15 -1.9(3) no O14 C14 C15 C16 -178.75(18) no C13 C14 C15 C16 1.8(3) no C14 C15 C16 C11 -.1(3) no C12 C11 C16 C15 -1.6(3) no S1 C11 C16 C15 174.64(15) no O11 S1 C21 C26 175.13(14) no O12 S1 C21 C26 47.01(16) no C11 S1 C21 C26 -67.86(15) no O11 S1 C21 C22 -.85(18) no O12 S1 C21 C22 -128.96(15) no C11 S1 C21 C22 116.16(16) no C26 C21 C22 C23 -1.4(3) no S1 C21 C22 C23 174.56(15) no C21 C22 C23 C24 .5(3) no C22 C23 C24 O24 -178.89(18) no C22 C23 C24 C25 1.2(3) no O24 C24 C25 C26 178.04(17) no C23 C24 C25 C26 -2.1(3) no C24 C25 C26 C21 1.2(3) no C22 C21 C26 C25 .6(3) no S1 C21 C26 C25 -175.45(14) no C36 N31 C32 C33 3.6(12) no N31 C32 C33 C34 -4.2(12) no C32 C33 C34 C35 2.4(8) no C32 C33 C34 C37 -178.7(6) no C33 C34 C35 C36 -.7(6) no C37 C34 C35 C36 -179.6(3) no C32 N31 C36 C35 -1.7(8) no C34 C35 C36 N31 .3(6) no C33 C34 C37 C47 179.8(4) no C35 C34 C37 C47 -1.4(5) no C46 N41 C42 C43 1.0(9) no N41 C42 C43 C44 -1.8(8) no C42 C43 C44 C45 .6(5) no C42 C43 C44 C47 178.8(4) no C43 C44 C45 C46 1.3(4) no C47 C44 C45 C46 -176.8(3) no C42 N41 C46 C45 1.1(7) no C44 C45 C46 N41 -2.2(5) no C34 C37 C47 C44 175.2(3) no C43 C44 C47 C37 176.4(3) no C45 C44 C47 C37 -5.5(4) no C56 N51 C52 C53 6(2) no N51 C52 C53 C54 2.0(15) no C52 C53 C54 C55 -2(2) no C52 C53 C54 C57 -178.1(12) no C53 C54 C55 C56 -7(3) no C57 C54 C55 C56 169.7(17) no C52 N51 C56 C55 -14(3) no C54 C55 C56 N51 15(4) no C53 C54 C57 C67 174.3(12) no C55 C54 C57 C67 -2(2) no C66 N61 C62 C63 0(2) no N61 C62 C63 C64 .8(13) no C62 C63 C64 C65 -.3(18) no C62 C63 C64 C67 180.0(10) no C63 C64 C65 C66 -1(2) no C67 C64 C65 C66 179.0(15) no C62 N61 C66 C65 -1(3) no C64 C65 C66 N61 1(3) no C54 C57 C67 C64 -176.8(11) no C63 C64 C67 C57 169.4(10) no C65 C64 C67 C57 -10.2(18) no