#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009349.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_2009349
loop_
_publ_author_name
'Glidewell, Christopher'
'Ferguson, George'
'Gregson, Richard M.'
'Lough, Alan J.'
_publ_section_title
;
 Two independent C²₂(20) chains in the hydrogen-bonded
 structure of 4,4'-biphenol--4,4'-bipyridyl (1/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2133
_journal_page_last               2136
_journal_paper_doi               10.1107/S0108270199010434
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H10 O2, C10 H8 N2'
_chemical_formula_sum            'C22 H18 N2 O2'
_chemical_formula_weight         342.38
_chemical_name_systematic
;
4,4'-Biphenol--4,4'-bipyridyl (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                92.957(2)
_cell_angle_beta                 97.931(2)
_cell_angle_gamma                105.392(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1188(4)
_cell_length_b                   11.5242(4)
_cell_length_c                   15.7404(5)
_cell_measurement_reflns_used    7983
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     1745.25(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'NRCVAX-96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1999)'
_computing_publication_material
'NRCVAX-96, SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'NRCVAX-96 (Gabe et al., 1989) and SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29886
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.217
_refine_ls_extinction_coef       0.0046(12)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                5116
_reflns_number_total             7983
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1325.cif
_cod_data_source_block           9920
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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               2009349
_cod_database_fobs_code          2009349
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
O14 0.25810(12) -0.09117(10) 0.77192(7) 0.0311(3) Uani d . 1 . . O
C11 0.03682(14) -0.01482(13) 0.96476(9) 0.0212(3) Uani d . 1 . . C
C12 0.11276(15) -0.10035(13) 0.97108(9) 0.0229(3) Uani d . 1 . . C
C13 0.18433(15) -0.12569(13) 0.90650(9) 0.0237(3) Uani d . 1 . . C
C14 0.18397(15) -0.06467(13) 0.83234(9) 0.0228(3) Uani d . 1 . . C
C15 0.10664(16) 0.01819(14) 0.82361(10) 0.0271(4) Uani d . 1 . . C
C16 0.03437(15) 0.04249(14) 0.88807(10) 0.0251(3) Uani d . 1 . . C
O24 0.76634(11) 0.58864(10) 0.24158(7) 0.0281(3) Uani d . 1 . . O
C21 0.96595(14) 0.51352(13) 0.03711(9) 0.0217(3) Uani d . 1 . . C
C22 0.90684(15) 0.60978(13) 0.04076(10) 0.0247(3) Uani d . 1 . . C
C23 0.84265(15) 0.63482(14) 0.10920(10) 0.0257(3) Uani d . 1 . . C
C24 0.83444(15) 0.56199(13) 0.17741(9) 0.0226(3) Uani d . 1 . . C
C25 0.89406(15) 0.46698(14) 0.17635(9) 0.0256(4) Uani d . 1 . . C
C26 0.95872(15) 0.44343(14) 0.10759(9) 0.0250(3) Uani d . 1 . . C
O34 0.20440(11) 0.96873(9) 0.32973(7) 0.0277(3) Uani d . 1 . . O
C31 -0.00267(14) 0.77203(13) 0.51192(9) 0.0211(3) Uani d . 1 . . C
C32 -0.01635(15) 0.72033(14) 0.42779(9) 0.0232(3) Uani d . 1 . . C
C33 0.05154(15) 0.78255(14) 0.36571(9) 0.0246(3) Uani d . 1 . . C
C34 0.13582(15) 0.90019(14) 0.38683(9) 0.0223(3) Uani d . 1 . . C
C35 0.15132(15) 0.95364(13) 0.47019(9) 0.0229(3) Uani d . 1 . . C
C36 0.08381(15) 0.89034(13) 0.53130(9) 0.0228(3) Uani d . 1 . . C
O44 -0.27040(11) 0.52419(10) 0.77061(7) 0.0279(3) Uani d . 1 . . O
C41 -0.07494(14) 0.70681(13) 0.57892(9) 0.0214(3) Uani d . 1 . . C
C42 -0.10316(15) 0.77065(14) 0.64908(9) 0.0244(3) Uani d . 1 . . C
C43 -0.16634(15) 0.71213(14) 0.71373(10) 0.0255(3) Uani d . 1 . . C
C44 -0.20541(15) 0.58640(14) 0.70966(9) 0.0230(3) Uani d . 1 . . C
C45 -0.17863(15) 0.52072(14) 0.64055(10) 0.0250(3) Uani d . 1 . . C
C46 -0.11462(15) 0.58060(14) 0.57636(10) 0.0242(3) Uani d . 1 . . C
N54 0.35590(13) 0.08899(12) 0.67236(8) 0.0264(3) Uani d . 1 . . N
C51 0.48153(15) 0.22324(13) 0.54600(9) 0.0220(3) Uani d . 1 . . C
C52 0.37987(16) 0.25607(14) 0.58498(10) 0.0267(4) Uani d . 1 . . C
C53 0.32101(16) 0.18785(14) 0.64736(10) 0.0274(4) Uani d . 1 . . C
C55 0.45443(15) 0.05858(14) 0.63495(9) 0.0255(3) Uani d . 1 . . C
C56 0.52009(15) 0.12224(14) 0.57343(9) 0.0235(3) Uani d . 1 . . C
N64 0.66656(13) 0.41737(12) 0.34595(8) 0.0276(3) Uani d . 1 . . N
C61 0.54546(15) 0.29102(13) 0.47686(9) 0.0223(3) Uani d . 1 . . C
C62 0.67223(15) 0.28233(14) 0.45672(10) 0.0273(4) Uani d . 1 . . C
C63 0.72782(16) 0.34519(15) 0.39144(10) 0.0296(4) Uani d . 1 . . C
C65 0.54395(16) 0.42461(14) 0.36514(10) 0.0278(4) Uani d . 1 . . C
C66 0.48015(15) 0.36378(14) 0.42859(9) 0.0257(4) Uani d . 1 . . C
N74 0.27512(13) 0.85631(12) 0.19538(8) 0.0257(3) Uani d . 1 . . N
C71 0.42096(15) 0.78073(13) 0.07307(9) 0.0215(3) Uani d . 1 . . C
C72 0.32263(15) 0.69812(14) 0.10995(10) 0.0250(3) Uani d . 1 . . C
C73 0.25301(16) 0.73921(14) 0.16983(10) 0.0263(4) Uani d . 1 . . C
C75 0.37118(16) 0.93587(14) 0.16066(9) 0.0257(3) Uani d . 1 . . C
C76 0.44527(15) 0.90299(14) 0.10098(9) 0.0233(3) Uani d . 1 . . C
N84 0.63261(13) 0.65901(12) -0.11746(8) 0.0252(3) Uani d . 1 . . N
C81 0.49450(14) 0.74029(13) 0.00698(9) 0.0217(3) Uani d . 1 . . C
C82 0.62215(15) 0.80999(14) -0.00931(9) 0.0240(3) Uani d . 1 . . C
C83 0.68560(15) 0.76655(14) -0.07151(10) 0.0256(4) Uani d . 1 . . C
C85 0.50924(16) 0.59266(15) -0.10191(10) 0.0279(4) Uani d . 1 . . C
C86 0.43753(15) 0.62943(14) -0.04164(9) 0.0257(4) Uani d . 1 . . C
H14 0.2798 -0.0321 0.7426 0.047 Uiso calc R 1 . . H
H12 0.1154 -0.1425 1.0213 0.027 Uiso calc R 1 . . H
H13 0.2338 -0.1850 0.9129 0.028 Uiso calc R 1 . . H
H15 0.1031 0.0589 0.7728 0.033 Uiso calc R 1 . . H
H16 -0.0181 0.0994 0.8802 0.030 Uiso calc R 1 . . H
H24 0.7420 0.5277 0.2688 0.042 Uiso calc R 1 . . H
H22 0.9107 0.6601 -0.0053 0.030 Uiso calc R 1 . . H
H23 0.8043 0.7016 0.1096 0.031 Uiso calc R 1 . . H
H25 0.8908 0.4175 0.2229 0.031 Uiso calc R 1 . . H
H26 0.9993 0.3779 0.1083 0.030 Uiso calc R 1 . . H
H34 0.2110 0.9235 0.2879 0.041 Uiso calc R 1 . . H
H32 -0.0738 0.6402 0.4125 0.028 Uiso calc R 1 . . H
H33 0.0404 0.7448 0.3091 0.030 Uiso calc R 1 . . H
H35 0.2085 1.0339 0.4852 0.027 Uiso calc R 1 . . H
H36 0.0964 0.9281 0.5881 0.027 Uiso calc R 1 . . H
H44 -0.2910 0.5725 0.8049 0.042 Uiso calc R 1 . . H
H42 -0.0783 0.8564 0.6525 0.029 Uiso calc R 1 . . H
H43 -0.1831 0.7580 0.7610 0.031 Uiso calc R 1 . . H
H45 -0.2041 0.4349 0.6372 0.030 Uiso calc R 1 . . H
H46 -0.0973 0.5345 0.5294 0.029 Uiso calc R 1 . . H
H52 0.3508 0.3249 0.5690 0.032 Uiso calc R 1 . . H
H53 0.2526 0.2125 0.6736 0.033 Uiso calc R 1 . . H
H55 0.4809 -0.0111 0.6517 0.031 Uiso calc R 1 . . H
H56 0.5909 0.0973 0.5500 0.028 Uiso calc R 1 . . H
H62 0.7205 0.2334 0.4876 0.033 Uiso calc R 1 . . H
H63 0.8138 0.3368 0.3782 0.036 Uiso calc R 1 . . H
H65 0.4981 0.4744 0.3333 0.033 Uiso calc R 1 . . H
H66 0.3926 0.3716 0.4391 0.031 Uiso calc R 1 . . H
H72 0.3034 0.6140 0.0941 0.030 Uiso calc R 1 . . H
H73 0.1863 0.6813 0.1939 0.032 Uiso calc R 1 . . H
H75 0.3889 1.0194 0.1783 0.031 Uiso calc R 1 . . H
H76 0.5125 0.9629 0.0789 0.028 Uiso calc R 1 . . H
H82 0.6652 0.8865 0.0220 0.029 Uiso calc R 1 . . H
H83 0.7719 0.8160 -0.0823 0.031 Uiso calc R 1 . . H
H85 0.4689 0.5163 -0.1340 0.033 Uiso calc R 1 . . H
H86 0.3500 0.5793 -0.0335 0.031 Uiso calc R 1 . . H
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 C11 C16 . 116.14(14) no
C12 C11 C11 2_557 122.27(16) no
C16 C11 C11 2_557 121.59(17) no
C13 C12 C11 . 122.31(13) no
C12 C13 C14 . 120.38(15) no
O14 C14 C13 . 117.98(14) y
O14 C14 C15 . 123.66(13) y
C15 C14 C13 . 118.36(14) no
C14 C15 C16 . 121.00(14) no
C15 C16 C11 . 121.76(15) no
C22 C21 C26 . 116.17(14) no
C22 C21 C21 2_765 122.19(16) no
C26 C21 C21 2_765 121.63(17) no
C23 C22 C21 . 122.45(13) no
C22 C23 C24 . 120.05(15) no
O24 C24 C23 . 117.47(14) y
O24 C24 C25 . 123.67(13) y
C25 C24 C23 . 118.86(14) no
C24 C25 C26 . 120.42(13) no
C25 C26 C21 . 122.02(15) no
C32 C31 C36 . 116.70(13) no
C32 C31 C41 . 122.70(14) no
C36 C31 C41 . 120.60(14) no
C33 C32 C31 . 122.07(15) no
C32 C33 C34 . 119.81(14) no
O34 C34 C33 . 123.81(14) y
O34 C34 C35 . 116.95(14) y
C35 C34 C33 . 119.23(13) no
C36 C35 C34 . 120.26(14) no
C35 C36 C31 . 121.92(14) no
C42 C41 C46 . 116.98(13) no
C42 C41 C31 . 120.67(14) no
C46 C41 C31 . 122.33(14) no
C43 C42 C41 . 121.79(15) no
C42 C43 C44 . 120.24(15) no
O44 C44 C43 . 122.65(14) y
O44 C44 C45 . 118.20(14) y
C45 C44 C43 . 119.14(13) no
C46 C45 C44 . 120.01(14) no
C45 C46 C41 . 121.84(15) no
C53 N54 C55 . 116.51(12) y
C52 C51 C56 . 116.93(13) no
C52 C51 C61 . 122.07(14) no
C56 C51 C61 . 120.99(14) no
C53 C52 C51 . 119.74(15) no
N54 C53 C52 . 123.33(15) no
N54 C55 C56 . 124.06(14) no
C55 C56 C51 . 119.42(14) no
C63 N64 C65 . 116.55(13) y
C62 C61 C66 . 116.99(13) no
C62 C61 C51 . 121.24(13) no
C66 C61 C51 . 121.76(14) no
C63 C62 C61 . 119.78(14) no
N64 C63 C62 . 123.41(15) no
N64 C65 C66 . 123.84(14) no
C65 C66 C61 . 119.42(14) no
C73 N74 C75 . 116.89(14) y
C72 C71 C76 . 116.67(14) no
C72 C71 C81 . 121.29(14) no
C76 C71 C81 . 122.04(13) no
C73 C72 C71 . 119.82(15) no
N74 C73 C72 . 123.30(14) no
N74 C75 C76 . 123.64(15) no
C75 C76 C71 . 119.66(13) no
C83 N84 C85 . 116.47(14) y
C86 C81 C82 . 117.08(14) no
C86 C81 C71 . 120.65(13) no
C82 C81 C71 . 122.26(14) no
C83 C82 C81 . 119.32(15) no
N84 C83 C82 . 123.93(13) no
N84 C85 C86 . 123.56(15) no
C85 C86 C81 . 119.61(14) 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 . 1.360(2) y
C11 C12 . 1.401(2) no
C11 C16 . 1.4059(19) no
C11 C11 2_557 1.492(3) no
C12 C13 . 1.388(2) no
C13 C14 . 1.3936(19) no
C14 C15 . 1.387(2) no
C15 C16 . 1.388(2) no
O24 C24 . 1.365(2) y
C21 C22 . 1.395(2) no
C21 C26 . 1.4043(19) no
C21 C21 2_765 1.495(3) no
C22 C23 . 1.388(2) no
C23 C24 . 1.3946(19) no
C24 C25 . 1.384(2) no
C25 C26 . 1.390(2) no
O34 C34 . 1.367(2) y
C31 C32 . 1.397(2) no
C31 C36 . 1.403(2) no
C31 C41 . 1.4882(19) no
C32 C33 . 1.3918(19) no
C33 C34 . 1.392(2) no
C34 C35 . 1.391(2) no
C35 C36 . 1.3832(19) no
O44 C44 . 1.364(2) y
C41 C42 . 1.399(2) no
C41 C46 . 1.399(2) no
C42 C43 . 1.3858(19) no
C43 C44 . 1.393(2) no
C44 C45 . 1.391(2) no
C45 C46 . 1.390(2) no
N54 C53 . 1.341(2) y
N54 C55 . 1.338(2) y
C51 C52 . 1.391(2) no
C51 C56 . 1.393(2) no
C51 C61 . 1.4922(19) no
C52 C53 . 1.389(2) no
C55 C56 . 1.3819(19) no
N64 C63 . 1.342(2) y
N64 C65 . 1.339(2) y
C61 C62 . 1.390(2) no
C61 C66 . 1.392(2) no
C62 C63 . 1.385(2) no
C65 C66 . 1.384(2) no
N74 C73 . 1.339(2) y
N74 C75 . 1.345(2) y
C71 C72 . 1.3953(19) no
C71 C76 . 1.400(2) no
C71 C81 . 1.484(2) no
C72 C73 . 1.387(2) no
C75 C76 . 1.377(2) no
N84 C83 . 1.339(2) y
N84 C85 . 1.342(2) y
C81 C86 . 1.392(2) no
C81 C82 . 1.3932(19) no
C82 C83 . 1.384(2) no
C85 C86 . 1.385(2) 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 N54 . 0.84 1.89 2.724(2) 169 yes
O24 H24 N64 . 0.84 1.89 2.711(2) 165 yes
O34 H34 N74 . 0.84 1.88 2.700(2) 163 yes
O44 H44 N84 1_456 0.84 1.91 2.736(2) 170 yes
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
_geom_torsion_publ_flag
C16 C11 C12 C13 . 1.4(2) no
C11 C11 C12 C13 2_557 -178.26(16) no
C11 C12 C13 C14 . 0.7(2) no
C12 C13 C14 O14 . 178.66(13) no
C12 C13 C14 C15 . -2.3(2) no
O14 C14 C15 C16 . -179.22(14) no
C13 C14 C15 C16 . 1.8(2) no
C14 C15 C16 C11 . 0.4(2) no
C12 C11 C16 C15 . -1.9(2) no
C11 C11 C16 C15 2_557 177.75(17) no
C26 C21 C22 C23 . -0.8(2) no
C21 C21 C22 C23 2_765 179.54(16) no
C21 C22 C23 C24 . -0.5(2) no
C22 C23 C24 O24 . -177.99(13) no
C22 C23 C24 C25 . 1.5(2) no
O24 C24 C25 C26 . 178.32(13) no
C23 C24 C25 C26 . -1.2(2) no
C24 C25 C26 C21 . -0.2(2) no
C22 C21 C26 C25 . 1.2(2) no
C21 C21 C26 C25 2_765 -179.16(16) no
C36 C31 C32 C33 . -0.3(2) no
C41 C31 C32 C33 . 179.79(14) no
C31 C32 C33 C34 . -0.2(2) no
C32 C33 C34 O34 . -178.82(14) no
C32 C33 C34 C35 . 0.3(2) no
O34 C34 C35 C36 . 179.27(13) no
C33 C34 C35 C36 . 0.1(2) no
C34 C35 C36 C31 . -0.6(2) no
C32 C31 C36 C35 . 0.7(2) no
C41 C31 C36 C35 . -179.39(13) no
C32 C31 C41 C42 . -155.53(14) no
C36 C31 C41 C42 . 24.5(2) no
C32 C31 C41 C46 . 26.1(2) no
C36 C31 C41 C46 . -153.88(14) no
C46 C41 C42 C43 . 0.6(2) no
C31 C41 C42 C43 . -177.91(13) no
C41 C42 C43 C44 . -0.8(2) no
C42 C43 C44 O44 . -178.65(13) no
C42 C43 C44 C45 . 0.8(2) no
O44 C44 C45 C46 . 178.97(13) no
C43 C44 C45 C46 . -0.5(2) no
C44 C45 C46 C41 . 0.2(2) no
C42 C41 C46 C45 . -0.3(2) no
C31 C41 C46 C45 . 178.19(13) no
C56 C51 C52 C53 . -0.8(2) no
C61 C51 C52 C53 . 178.21(14) no
C55 N54 C53 C52 . 1.2(2) no
C51 C52 C53 N54 . -0.8(2) no
C53 N54 C55 C56 . -0.1(2) no
N54 C55 C56 C51 . -1.4(2) no
C52 C51 C56 C55 . 1.8(2) no
C61 C51 C56 C55 . -177.22(14) no
C52 C51 C61 C62 . 160.39(15) no
C56 C51 C61 C62 . -20.7(2) no
C52 C51 C61 C66 . -20.8(2) no
C56 C51 C61 C66 . 158.09(14) no
C66 C61 C62 C63 . 0.3(2) no
C51 C61 C62 C63 . 179.17(15) no
C65 N64 C63 C62 . -1.6(2) no
C61 C62 C63 N64 . 1.0(3) no
C63 N64 C65 C66 . 0.7(2) no
N64 C65 C66 C61 . 0.6(3) no
C62 C61 C66 C65 . -1.1(2) no
C51 C61 C66 C65 . -179.93(14) no
C76 C71 C72 C73 . 1.2(2) no
C81 C71 C72 C73 . -178.22(14) no
C75 N74 C73 C72 . -0.6(2) no
C71 C72 C73 N74 . -0.2(2) no
C73 N74 C75 C76 . 0.5(2) no
N74 C75 C76 C71 . 0.5(2) no
C72 C71 C76 C75 . -1.3(2) no
C81 C71 C76 C75 . 178.09(14) no
C72 C71 C81 C86 . 22.5(2) no
C76 C71 C81 C86 . -156.83(14) no
C72 C71 C81 C82 . -157.36(14) no
C76 C71 C81 C82 . 23.3(2) no
C86 C81 C82 C83 . -0.3(2) no
C71 C81 C82 C83 . 179.58(13) no
C85 N84 C83 C82 . 1.3(2) no
C81 C82 C83 N84 . -0.9(2) no
C83 N84 C85 C86 . -0.6(2) no
N84 C85 C86 C81 . -0.6(2) no
C82 C81 C86 C85 . 1.0(2) no
C71 C81 C86 C85 . -178.87(14) no
