#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002979.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_2002979
loop_
_publ_author_name
'Ferguson, George'
'Glidewell, Christopher'
'Lavender, Emma S.'
_publ_section_title
;
 Crystal engineering using bisphenols and trisphenols. Complexes with
 1,10-phenanthroline: hydrogen-bonded chains in adducts with
 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), \p--\p stacked
 chains in the (1/2) adduct with 4,4'-thiodiphenol, and
 pairwise-interwoven nets in
 1,1,1-tris(4-hydroxyphenyl)ethane--1,10-phenanthroline--methanol
 (1/1/1)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              591
_journal_page_last               600
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '2(C12 H10 O4 S), 3(C12 H8 N2)'
_chemical_formula_sum            'C60 H44 N6 O8 S2'
_chemical_formula_weight         1041.13
_chemical_name_systematic
;
4,4'-Sulfonyldiphenol--1,10-phenanthroline (2/3)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.362(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8692(16)
_cell_length_b                   24.3728(17)
_cell_length_c                   13.0952(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      18.28
_cell_measurement_theta_min      10.21
_cell_volume                     4947.5(7)
_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 PRPCIF97 (Ferguson, 1997)'
_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 .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .006
_diffrn_reflns_av_sigmaI/netI    .0302
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4636
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .175
_exptl_absorpt_correction_T_max  .9833
_exptl_absorpt_correction_T_min  .9367
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSORB in NRCVAX (Gabe et al., 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .10
_refine_diff_density_max         .221
_refine_diff_density_min         -.298
_refine_ls_extinction_coef       .00124(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          .0638
_refine_ls_R_factor_gt           .0408
_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^)+(0.0534P)^2^+1.3074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         .1040
_reflns_number_gt                3182
_reflns_number_total             4434
_reflns_threshold_expression     >2\s(I)
_[local]_cod_data_source_file    cf0005.cif
_[local]_cod_data_source_block   3
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_database_code               2002979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_type_symbol
S1 .30076(3) .51893(2) .06788(4) .03971(16) Uani d . 1 S
O11 .21571(9) .50137(6) .07611(13) .0542(4) Uani d . 1 O
O12 .31144(10) .53995(6) -.03161(11) .0537(4) Uani d . 1 O
O14 .52449(9) .32527(6) .14013(13) .0519(4) Uani d . 1 O
O24 .40470(15) .68772(7) .38834(14) .0788(6) Uani d . 1 O
C11 .36983(12) .46251(7) .10120(15) .0348(4) Uani d . 1 C
C12 .33602(13) .41287(8) .12514(15) .0366(5) Uani d . 1 C
C13 .38733(13) .36666(8) .14025(16) .0410(5) Uani d . 1 C
C14 .47214(13) .36959(8) .12947(16) .0400(5) Uani d . 1 C
C15 .50681(14) .41987(8) .11007(17) .0438(5) Uani d . 1 C
C16 .45568(14) .46615(8) .09618(16) .0419(5) Uani d . 1 C
C21 .33627(12) .56929(7) .16260(16) .0373(5) Uani d . 1 C
C22 .32840(15) .56028(8) .26461(18) .0486(6) Uani d . 1 C
C23 .35180(16) .60072(9) .33827(18) .0545(6) Uani d . 1 C
C24 .38339(15) .65037(8) .31102(18) .0500(6) Uani d . 1 C
C25 .39243(14) .65918(8) .20995(18) .0464(5) Uani d . 1 C
C26 .36950(13) .61855(8) .13610(17) .0427(5) Uani d . 1 C
N31 .43551(11) .22495(6) .15909(14) .0454(5) Uani d . 1 N
C32 .46443(12) .17660(7) .20493(16) .0366(5) Uani d . 1 C
C33 .42827(13) .12595(8) .16557(17) .0435(5) Uani d . 1 C
C34 .35779(14) .12676(9) .08027(19) .0525(6) Uani d . 1 C
C35 .32814(15) .17518(10) .0368(2) .0594(7) Uani d . 1 C
C36 .37003(15) .22315(9) .07717(19) .0571(6) Uani d . 1 C
C37 .46525(16) .07569(8) .21074(19) .0561(6) Uani d . 1 C
N41 .39058(13) .79510(7) .29143(16) .0587(5) Uani d . 1 N
C42 .43405(14) .83940(8) .33762(17) .0432(5) Uani d . 1 C
C43 .40639(13) .89354(8) .31043(17) .0430(5) Uani d . 1 C
C44 .33280(15) .90033(10) .23003(19) .0543(6) Uani d . 1 C
C45 .28969(16) .85595(11) .1843(2) .0650(7) Uani d . 1 C
C46 .32111(17) .80426(11) .2181(2) .0696(7) Uani d . 1 C
C47 .45315(15) .93845(9) .36505(19) .0509(6) Uani d . 1 C
N51 .53579(13) .77841(7) .44305(17) .0573(5) Uani d . 1 N
C52 .50987(13) .83069(8) .41960(17) .0437(5) Uani d . 1 C
C53 .55290(13) .87631(8) .47196(18) .0453(5) Uani d . 1 C
C54 .62420(15) .86635(10) .5533(2) .0585(6) Uani d . 1 C
C55 .64958(16) .81401(11) .5777(2) .0700(8) Uani d . 1 C
C56 .60375(17) .77131(10) .5201(2) .0696(8) Uani d . 1 C
C57 .52271(15) .93050(9) .44202(19) .0521(6) Uani d . 1 C
H14 .4977 .2981 .1519 .078 Uiso calc R 1 H
H24 .4147 .7173 .3635 .118 Uiso calc R 1 H
H12 .2787 .4107 .1310 .044 Uiso calc R 1 H
H13 .3650 .3335 .1577 .049 Uiso calc R 1 H
H15 .5646 .4223 .1064 .053 Uiso calc R 1 H
H16 .4790 .4998 .0834 .050 Uiso calc R 1 H
H22 .3073 .5270 .2831 .058 Uiso calc R 1 H
H23 .3464 .5947 .4067 .065 Uiso calc R 1 H
H25 .4139 .6924 .1917 .056 Uiso calc R 1 H
H26 .3764 .6242 .0681 .051 Uiso calc R 1 H
H34 .3316 .0941 .0537 .063 Uiso calc R 1 H
H35 .2807 .1765 -.0189 .071 Uiso calc R 1 H
H36 .3508 .2561 .0445 .069 Uiso calc R 1 H
H37 .4406 .0425 .1851 .067 Uiso calc R 1 H
H44 .3138 .9354 .2083 .065 Uiso calc R 1 H
H45 .2403 .8598 .1318 .078 Uiso calc R 1 H
H46 .2908 .7739 .1865 .083 Uiso calc R 1 H
H47 .4350 .9741 .3468 .061 Uiso calc R 1 H
H54 .6540 .8955 .5904 .070 Uiso calc R 1 H
H55 .6967 .8067 .6318 .084 Uiso calc R 1 H
H56 .6222 .7356 .5371 .084 Uiso calc R 1 H
H57 .5517 .9606 .4764 .062 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
S1 .0414(3) .0326(3) .0410(3) .0001(2) -.0006(2) -.0005(2)
O11 .0388(8) .0420(8) .0766(12) -.0023(7) .0010(7) -.0023(8)
O12 .0722(10) .0470(9) .0366(9) .0024(7) -.0001(7) .0064(7)
O14 .0527(9) .0367(8) .0617(11) .0067(7) .0017(8) -.0053(8)
O24 .1305(17) .0460(10) .0591(12) -.0276(11) .0183(11) -.0170(9)
C11 .0391(11) .0315(10) .0314(11) -.0018(8) .0019(8) -.0023(8)
C12 .0370(11) .0362(11) .0350(12) -.0033(8) .0041(9) -.0001(9)
C13 .0479(12) .0313(10) .0404(12) -.0068(9) .0020(9) .0010(9)
C14 .0450(12) .0352(10) .0361(12) .0038(9) .0003(9) -.0042(9)
C15 .0391(11) .0461(12) .0460(13) .0005(9) .0090(10) -.0008(10)
C16 .0485(12) .0348(11) .0422(12) -.0066(9) .0091(10) .0017(9)
C21 .0397(11) .0300(10) .0402(12) .0022(8) .0042(9) .0004(9)
C22 .0637(14) .0320(11) .0500(14) -.0088(10) .0118(11) .0027(10)
C23 .0807(17) .0419(12) .0413(13) -.0106(12) .0137(12) -.0018(10)
C24 .0618(14) .0356(11) .0487(14) -.0047(10) .0034(11) -.0069(10)
C25 .0547(13) .0300(11) .0520(14) -.0051(9) .0060(11) .0067(10)
C26 .0487(12) .0366(11) .0413(12) -.0025(9) .0064(10) .0038(9)
N31 .0465(10) .0316(9) .0516(11) .0020(7) -.0038(9) -.0004(8)
C32 .0403(11) .0278(10) .0416(12) .0011(8) .0085(9) -.0011(9)
C33 .0489(12) .0347(11) .0465(13) -.0044(9) .0096(10) -.0045(9)
C34 .0501(13) .0454(13) .0577(15) -.0101(10) .0020(11) -.0098(11)
C35 .0508(14) .0544(14) .0619(16) -.0010(11) -.0128(12) -.0085(12)
C36 .0556(14) .0451(13) .0603(16) .0066(11) -.0108(12) .0005(11)
C37 .0767(17) .0264(10) .0609(16) -.0073(10) .0055(12) -.0030(10)
N41 .0599(12) .0434(11) .0673(14) -.0075(9) .0014(11) -.0071(10)
C42 .0479(12) .0352(11) .0479(13) -.0031(9) .0132(10) -.0027(9)
C43 .0458(12) .0402(11) .0463(13) .0041(9) .0168(10) .0030(10)
C44 .0547(14) .0569(14) .0517(15) .0106(11) .0124(11) .0066(12)
C45 .0531(15) .0798(19) .0560(16) .0043(13) -.0016(12) -.0030(14)
C46 .0638(16) .0644(17) .0720(19) -.0140(13) -.0044(14) -.0117(14)
C47 .0588(14) .0311(11) .0658(16) .0044(10) .0197(12) .0041(11)
N51 .0591(12) .0361(10) .0745(15) .0017(9) .0093(11) .0089(10)
C52 .0454(12) .0343(11) .0525(14) -.0013(9) .0128(10) .0030(10)
C53 .0424(12) .0418(12) .0523(14) -.0049(9) .0115(10) .0008(10)
C54 .0468(13) .0615(15) .0642(17) -.0138(11) .0056(12) -.0003(13)
C55 .0476(14) .0744(18) .081(2) -.0006(13) -.0023(13) .0232(15)
C56 .0624(16) .0514(15) .092(2) .0076(12) .0096(15) .0245(14)
C57 .0571(14) .0364(12) .0631(16) -.0073(10) .0136(12) -.0077(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
3 -9 2
3 1 5
0 -4 6
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 S1 C21 . . 106.51(9) no
O14 C14 C13 . . 122.51(18) no
O14 C14 C15 . . 117.73(19) no
O11 S1 O12 . . 117.75(10) no
O24 C24 C23 . . 116.2(2) no
O24 C24 C25 . . 123.7(2) no
O11 S1 C11 . . 107.07(9) no
O11 S1 C21 . . 108.65(10) no
O12 S1 C11 . . 108.35(9) no
O12 S1 C21 . . 107.98(9) no
S1 C11 C12 . . 119.27(15) no
S1 C11 C16 . . 120.53(15) no
C12 C11 C16 . . 120.02(18) no
C11 C12 C13 . . 120.00(18) no
C12 C13 C14 . . 120.01(18) no
C13 C14 C15 . . 119.73(18) no
C14 C15 C16 . . 120.1(2) no
C11 C16 C15 . . 120.00(19) no
S1 C21 C22 . . 119.36(15) no
S1 C21 C26 . . 120.83(16) no
C22 C21 C26 . . 119.78(19) no
C21 C22 C23 . . 119.79(19) no
C22 C23 C24 . . 120.3(2) no
C23 C24 C25 . . 120.1(2) no
C24 C25 C26 . . 119.74(19) no
C21 C26 C25 . . 120.3(2) no
C32 N31 C36 . . 117.49(18) no
N31 C32 C32 . 2_655 119.43(11) no
N31 C32 C33 . . 121.69(18) no
C33 C32 C32 . 2_655 118.87(12) no
C32 C33 C34 . . 118.13(19) no
C32 C33 C37 . . 119.95(19) no
C34 C33 C37 . . 121.90(19) no
C33 C34 C35 . . 119.7(2) no
C34 C35 C36 . . 118.6(2) no
N31 C36 C35 . . 124.3(2) no
C37 C37 C33 2_655 . 121.05(12) no
C42 N41 C46 . . 117.3(2) no
N41 C42 C43 . . 122.2(2) no
N41 C42 C52 . . 118.58(18) no
C43 C42 C52 . . 119.25(18) no
C42 C43 C44 . . 117.6(2) no
C42 C43 C47 . . 119.4(2) no
C44 C43 C47 . . 123.0(2) no
C43 C44 C45 . . 119.9(2) no
C44 C45 C46 . . 118.1(2) no
N41 C46 C45 . . 124.9(2) no
C43 C47 C57 . . 121.5(2) no
C52 N51 C56 . . 117.1(2) no
N51 C52 C42 . . 118.07(19) no
N51 C52 C53 . . 122.8(2) no
C42 C52 C53 . . 119.11(18) no
C52 C53 C54 . . 117.6(2) no
C52 C53 C57 . . 119.8(2) no
C54 C53 C57 . . 122.5(2) no
C53 C54 C55 . . 119.6(2) no
C54 C55 C56 . . 118.7(2) no
N51 C56 C55 . . 124.1(2) no
C47 C57 C53 . . 120.9(2) 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
O14 C14 . 1.352(2) no
S1 C11 . 1.755(2) no
S1 O11 . 1.4417(15) no
O24 C24 . 1.350(3) no
S1 C21 . 1.750(2) no
S1 O12 . 1.4433(15) no
C11 C12 . 1.386(3) no
C11 C16 . 1.381(3) no
C12 C13 . 1.379(3) no
C13 C14 . 1.385(3) no
C14 C15 . 1.389(3) no
C15 C16 . 1.379(3) no
C21 C22 . 1.386(3) no
C21 C26 . 1.385(3) no
C22 C23 . 1.373(3) no
C23 C24 . 1.386(3) no
C24 C25 . 1.378(3) no
C25 C26 . 1.378(3) no
N31 C32 . 1.357(2) no
N31 C36 . 1.325(3) no
C32 C32 2_655 1.448(4) no
C32 C33 . 1.411(3) no
C33 C34 . 1.401(3) no
C33 C37 . 1.431(3) no
C34 C35 . 1.350(3) no
C35 C36 . 1.392(3) no
C37 C37 2_655 1.337(5) no
N41 C42 . 1.352(3) no
N41 C46 . 1.317(3) no
C42 C43 . 1.412(3) no
C42 C52 . 1.446(3) no
C43 C44 . 1.405(3) no
C43 C47 . 1.426(3) no
C44 C45 . 1.349(3) no
C45 C46 . 1.392(3) no
C47 C57 . 1.340(3) no
N51 C52 . 1.354(3) no
N51 C56 . 1.321(3) no
C52 C53 . 1.404(3) no
C53 C54 . 1.399(3) no
C53 C57 . 1.431(3) no
C54 C55 . 1.355(3) no
C55 C56 . 1.395(4) 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 2.05 2.861(2) 171 no
O24 H24 N41 . .82 2.12 2.896(2) 159 no
O24 H24 N51 . .82 2.48 3.015(3) 124 no
C12 H12 O11 . .93 2.47 2.861(3) 106 no
C15 H15 O12 5_665 .93 2.55 3.406(3) 153 no
C26 H26 O12 . .93 2.53 2.911(3) 105 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O11 S1 C11 C12 . . 2.0(2) no
C11 S1 C21 C22 . . -67.3(2) no
C11 S1 C21 C26 . . 114.8(2) no
O12 S1 C21 C26 . . -1.4(2) no
C21 S1 C11 C12 . . 118.1(2) no
C21 S1 C11 C16 . . -66.7(2) no
O11 S1 C11 C16 . . 177.22(16) no
O12 S1 C11 C16 . . 49.27(18) no
O12 S1 C11 C12 . . -125.93(16) no
C16 C11 C12 C13 . . -2.3(3) no
S1 C11 C12 C13 . . 172.89(15) no
C11 C12 C13 C14 . . -1.3(3) no
C12 C13 C14 O14 . . -177.87(19) no
C12 C13 C14 C15 . . 4.1(3) no
O14 C14 C15 C16 . . 178.52(19) no
C13 C14 C15 C16 . . -3.4(3) no
C14 C15 C16 C11 . . -.2(3) no
C12 C11 C16 C15 . . 3.1(3) no
S1 C11 C16 C15 . . -172.08(16) no
O11 S1 C21 C26 . . -130.19(17) no
O11 S1 C21 C22 . . 47.77(19) no
O12 S1 C21 C22 . . 176.53(17) no
C26 C21 C22 C23 . . 1.4(3) no
S1 C21 C22 C23 . . -176.53(18) no
C21 C22 C23 C24 . . -.1(4) no
C22 C23 C24 O24 . . 180.0(2) no
C22 C23 C24 C25 . . -.8(4) no
O24 C24 C25 C26 . . 179.6(2) no
C23 C24 C25 C26 . . .3(3) no
C24 C25 C26 C21 . . 1.0(3) no
C22 C21 C26 C25 . . -1.9(3) no
S1 C21 C26 C25 . . 176.08(16) no
C36 N31 C32 C33 . . 1.8(3) no
C36 N31 C32 C32 . 2_655 -179.7(2) no
N31 C32 C33 C34 . . -3.4(3) no
C32 C32 C33 C34 2_655 . 178.1(2) no
N31 C32 C33 C37 . . 174.8(2) no
C32 C32 C33 C37 2_655 . -3.7(4) no
C32 C33 C34 C35 . . 1.7(3) no
C37 C33 C34 C35 . . -176.4(2) no
C33 C34 C35 C36 . . 1.3(4) no
C32 N31 C36 C35 . . 1.4(4) no
C34 C35 C36 N31 . . -3.1(4) no
C34 C33 C37 C37 . 2_655 177.1(3) no
C32 C33 C37 C37 . 2_655 -.9(4) no
C46 N41 C42 C43 . . .9(3) no
C46 N41 C42 C52 . . 179.1(2) no
N41 C42 C43 C44 . . -2.2(3) no
C52 C42 C43 C44 . . 179.6(2) no
N41 C42 C43 C47 . . 177.5(2) no
C52 C42 C43 C47 . . -.7(3) no
C42 C43 C44 C45 . . 2.2(3) no
C47 C43 C44 C45 . . -177.4(2) no
C43 C44 C45 C46 . . -1.0(4) no
C42 N41 C46 C45 . . .5(4) no
C44 C45 C46 N41 . . -.4(4) no
C44 C43 C47 C57 . . 179.4(2) no
C42 C43 C47 C57 . . -.2(3) no
C56 N51 C52 C53 . . 1.2(3) no
C56 N51 C52 C42 . . -178.2(2) no
N41 C42 C52 N51 . . 2.8(3) no
C43 C42 C52 N51 . . -179.00(19) no
N41 C42 C52 C53 . . -176.7(2) no
C43 C42 C52 C53 . . 1.6(3) no
N51 C52 C53 C54 . . -1.6(3) no
C42 C52 C53 C54 . . 177.8(2) no
N51 C52 C53 C57 . . 179.0(2) no
C42 C52 C53 C57 . . -1.6(3) no
C52 C53 C54 C55 . . .7(3) no
C57 C53 C54 C55 . . -179.9(2) no
C53 C54 C55 C56 . . .3(4) no
C52 N51 C56 C55 . . -.1(4) no
C54 C55 C56 N51 . . -.7(4) no
C43 C47 C57 C53 . . .3(4) no
C54 C53 C57 C47 . . -178.7(2) no
C52 C53 C57 C47 . . .6(3) no