##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_General
_audit_creation_method     'by CrystalStructure v2.00'
_journal_date_recd_electronic     2002-05-09
_journal_date_accepted     2002-06-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2002
_journal_volume     58
_journal_issue      8
_journal_page_first     m431
_journal_page_last     m433
_journal_paper_category     FM
_publ_contact_author_name     'Dr Tomoyuki Mochida'
_publ_contact_author_address
;
Department of Chemistry
Faculty of Science
Toho University
Miyama 2-2-1
Funabashi
Chiba 274-8510
Japan
;
_publ_contact_author_email     'mochida@chem.sci.toho-u.ac.jp'
_publ_contact_author_fax     '+81-47-472-4406'
_publ_contact_author_phone     '+81-47-472-4406'
_publ_section_title
;
Bis(tetra-n-butylammonium) bis(μ-1,2-dicyanoethene-1,2-dithiolato-
κ³S,S':S')bis[(1,2-dicyanoethene-1,2-dithiolato-κ²S,S')cobalt(III)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Mochida, Tomoyuki'
;
Department of Chemistry
Faculty of Science
Toho University
Miyama
Funabashi
Chiba 274-8510
Japan
;
    'Takazawa, Kousuke'
;
Department of Chemistry
Faculty of Science
Toho University
Miyama
Funabashi
Chiba 274-8510
Japan
;
    'Matsushita, Michio M.'
;
Department of Basic Science
Graduate School of Arts and Sciences
The University of Tokyo
Komaba
Meguro
Tokyo 153-8902
Japan
;
    'Sugawara, Tadashi'
;
Department of Basic Science
Graduate School of Arts and Sciences
The University of Tokyo
Komaba
Meguro
Tokyo 153-8902
Japan
;
data_I
_chemical_formula_moiety     '2C16 H36 N 1+ , 2C8 Co N4 S4 1-'
_chemical_formula_sum     'C48 H72 Co2 N10 S8'
_chemical_formula_iupac     '(C16 H36 N)2 [Co (C4 N2 S2)2]2'
_chemical_formula_weight     1163.52
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
    'x+1/2,y+1/2,z'
    '-x+1/2,-y+1/2,-z'
    '-x,y,-z+1/2'
    'x,-y,z+1/2'
    '-x+1/2,y+1/2,-z+1/2'
    'x+1/2,-y+1/2,z+1/2'
_cell_length_a     29.457(4)
_cell_length_b     14.060(2)
_cell_length_c     14.703(2)
_cell_angle_alpha     90
_cell_angle_beta     112.518(5)
_cell_angle_gamma     90
_cell_volume     5625.2(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7543
_cell_measurement_theta_min     1.6
_cell_measurement_theta_max     13.7
_cell_measurement_temperature     90
_exptl_crystal_description     prism
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.374
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2448
_exptl_absorpt_coefficient_mu     0.929
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details     '(de Meulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min     0.827
_exptl_absorpt_correction_T_max     0.830
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type     'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     14.62
_diffrn_reflns_number     21339
_diffrn_reflns_av_R_equivalents     0.050
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.920
_diffrn_measured_fraction_theta_full     0.920
_diffrn_reflns_limit_h_min     -37
_diffrn_reflns_limit_h_max     38
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement using reflections with F² > 2.0 sigma(F²).
The weighted R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     6176
_reflns_number_gt     4718
_reflns_threshold_expression     F²>2σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_gt     0.045
_refine_ls_wR_factor_ref     0.067
_refine_ls_goodness_of_fit_ref     1.437
_refine_ls_number_reflns     4749
_refine_ls_number_parameters     343
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w = 1/σ²(Fo²)'
_refine_ls_shift/su_max     <0.001
_refine_diff_density_max     0.48
_refine_diff_density_min     -0.52
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'S' 'S' 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'C' 'C' 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'Co' 'Co' 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'H' 'H' 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
    'N' 'N' 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_computing_data_collection
     'CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)'
_computing_cell_refinement     'CrystalClear'
_computing_data_reduction
  'CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'CRYSTALS (Watkin et al., 1996)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'CrystalStructure'
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
    Co 0.013000(10) 0.43129(3) 0.43045(3) 0.01125(9) Uani d . 1.00 . . Co
    S1 0.02318(2) 0.58522(5) 0.44991(5) 0.0120(2) Uani d . 1.00 . . S
    S2 0.08942(2) 0.40651(5) 0.53106(5) 0.0137(2) Uani d . 1.00 . . S
    S3 -0.05077(2) 0.46157(5) 0.29644(5) 0.0128(2) Uani d . 1.00 . . S
    S4 0.00555(2) 0.27876(5) 0.40032(5) 0.0143(2) Uani d . 1.00 . . S
    N5 0.15918(7) 0.9093(2) 0.0802(2) 0.0108(5) Uani d . 1.00 . . N
    N3 -0.16020(9) 0.3463(2) 0.1147(2) 0.0229(7) Uani d . 1.00 . . N
    N4 -0.08676(8) 0.1012(2) 0.2597(2) 0.0178(6) Uani d . 1.00 . . N
    N1 0.12491(8) 0.7651(2) 0.5526(2) 0.0193(6) Uani d . 1.00 . . N
    N2 0.20616(9) 0.5364(2) 0.6644(2) 0.0234(7) Uani d . 1.00 . . N
    C13 0.18286(9) 0.8190(2) 0.0630(2) 0.0118(7) Uani d . 1.00 . . C
    C22 0.08261(9) 1.0102(2) -0.0132(2) 0.0150(7) Uani d . 1.00 . . C
    C14 0.23019(9) 0.7904(2) 0.1460(2) 0.0157(7) Uani d . 1.00 . . C
    C23 0.03346(9) 1.0057(2) -0.1007(2) 0.0180(7) Uani d . 1.00 . . C
    C15 0.24573(11) 0.6925(2) 0.1266(2) 0.0204(8) Uani d . 1.00 . . C
    C17 0.19216(10) 0.9950(2) 0.0892(2) 0.0142(7) Uani d . 1.00 . . C
    C21 0.11087(9) 0.9194(2) -0.0084(2) 0.0124(6) Uani d . 1.00 . . C
    C18 0.20605(10) 1.0141(2) 0.0018(2) 0.0175(7) Uani d . 1.00 . . C
    C1 0.08605(9) 0.5979(2) 0.5176(2) 0.0126(7) Uani d . 1.00 . . C
    C10 0.12307(10) 0.8145(2) 0.1852(2) 0.0146(7) Uani d . 1.00 . . C
    C2 0.11360(9) 0.5183(2) 0.5530(2) 0.0125(7) Uani d . 1.00 . . C
    C6 0.16541(10) 0.5279(2) 0.6149(2) 0.0156(7) Uani d . 1.00 . . C
    C3 -0.07578(10) 0.3508(2) 0.2605(2) 0.0140(7) Uani d . 1.00 . . C
    C7 -0.12267(10) 0.3468(2) 0.1792(2) 0.0152(7) Uani d . 1.00 . . C
    C4 -0.05140(9) 0.2703(2) 0.3055(2) 0.0132(7) Uani d . 1.00 . . C
    C8 -0.07137(9) 0.1767(2) 0.2785(2) 0.0135(7) Uani d . 1.00 . . C
    C19 0.23540(10) 1.1065(2) 0.0157(2) 0.0206(8) Uani d . 1.00 . . C
    C9 0.15048(9) 0.9029(2) 0.1758(2) 0.0135(7) Uani d . 1.00 . . C
    C11 0.11506(10) 0.8122(2) 0.2813(2) 0.0155(7) Uani d . 1.00 . . C
    C5 0.10706(9) 0.6909(2) 0.5372(2) 0.0139(7) Uani d . 1.00 . . C
    C12 0.08396(10) 0.7266(2) 0.2842(2) 0.0202(8) Uani d . 1.00 . . C
    C24 0.00476(10) 1.0968(2) -0.1133(2) 0.0224(8) Uani d . 1.00 . . C
    C16 0.29103(10) 0.6559(2) 0.2093(2) 0.0225(8) Uani d . 1.00 . . C
    C20 0.28614(11) 1.1013(2) 0.0977(3) 0.0339(9) Uani d . 1.00 . . C
    H1 0.02305 1.1477 -0.1248 0.0258 Uiso c . 1.00 . . H
    H2 -0.02570 1.0908 -0.1677 0.0258 Uiso c . 1.00 . . H
    H3 -0.00116 1.1092 -0.0552 0.0259 Uiso c . 1.00 . . H
    H4 0.28471 0.6514 0.2679 0.0263 Uiso c . 1.00 . . H
    H5 0.29926 0.5948 0.1925 0.0261 Uiso c . 1.00 . . H
    H6 0.31760 0.6984 0.2196 0.0263 Uiso c . 1.00 . . H
    H7 0.28295 1.0872 0.1582 0.039 Uiso c . 1.00 . . H
    H8 0.30477 1.0527 0.0833 0.039 Uiso c . 1.00 . . H
    H9 0.30238 1.1606 0.1030 0.039 Uiso c . 1.00 . . H
    H10 0.07907 0.7266 0.3444 0.0245 Uiso c . 1.00 . . H
    H11 0.05305 0.7299 0.2306 0.0242 Uiso c . 1.00 . . H
    H12 0.10037 0.6698 0.2794 0.0241 Uiso c . 1.00 . . H
    H13 0.15997 0.7686 0.0527 0.0140 Uiso c . 1.00 . . H
    H14 0.18967 0.8277 0.0055 0.0140 Uiso c . 1.00 . . H
    H15 0.25520 0.8350 0.1505 0.0182 Uiso c . 1.00 . . H
    H16 0.22526 0.7896 0.2062 0.0182 Uiso c . 1.00 . . H
    H17 0.21947 0.6494 0.1175 0.0236 Uiso c . 1.00 . . H
    H18 0.25231 0.6950 0.0683 0.0235 Uiso c . 1.00 . . H
    H19 0.11794 0.9159 -0.0661 0.0138 Uiso c . 1.00 . . H
    H20 0.09036 0.8676 -0.0074 0.0136 Uiso c . 1.00 . . H
    H21 0.07698 1.0175 0.0459 0.0169 Uiso c . 1.00 . . H
    H22 0.10107 1.0628 -0.0209 0.0171 Uiso c . 1.00 . . H
    H23 0.03942 0.9942 -0.1588 0.0204 Uiso c . 1.00 . . H
    H24 0.01459 0.9550 -0.0906 0.0203 Uiso c . 1.00 . . H
    H25 0.17561 1.0497 0.0990 0.0160 Uiso c . 1.00 . . H
    H26 0.22164 0.9856 0.1452 0.0164 Uiso c . 1.00 . . H
    H27 0.22545 0.9627 -0.0052 0.0212 Uiso c . 1.00 . . H
    H28 0.17696 1.0190 -0.0559 0.0212 Uiso c . 1.00 . . H
    H29 0.23919 1.1207 -0.0442 0.0252 Uiso c . 1.00 . . H
    H30 0.21744 1.1560 0.0306 0.0252 Uiso c . 1.00 . . H
    H31 0.18153 0.9036 0.2291 0.0159 Uiso c . 1.00 . . H
    H32 0.13198 0.9569 0.1797 0.0155 Uiso c . 1.00 . . H
    H33 0.09198 0.8130 0.1320 0.0180 Uiso c . 1.00 . . H
    H34 0.14155 0.7600 0.1822 0.0179 Uiso c . 1.00 . . H
    H35 0.14601 0.8084 0.3347 0.0175 Uiso c . 1.00 . . H
    H36 0.09871 0.8688 0.2870 0.0173 Uiso c . 1.00 . . 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
    Co 0.0102(2) 0.0101(2) 0.0141(2) 0.0004(2) 0.0054(2) -0.0002(2)
    S1 0.0106(3) 0.0108(3) 0.0149(3) 0.0001(3) 0.0050(3) 0.0011(3)
    S2 0.0110(3) 0.0108(3) 0.0184(4) 0.0016(3) 0.0048(3) 0.0004(3)
    S3 0.0133(3) 0.0123(3) 0.0135(3) 0.0005(3) 0.0058(3) 0.0011(3)
    S4 0.0131(3) 0.0115(3) 0.0174(4) 0.0013(3) 0.0050(3) -0.0012(3)
    N5 0.0098(11) 0.0111(11) 0.0091(11) -0.0001(9) 0.0010(9) -0.0020(9)
    N3 0.0220(10)
                0.0240(10)
                         0.0173(13) -0.0020(11) 0.0024(12) -0.0013(11)
    N4 0.0150(12) 0.0188(13) 0.0189(13) 0.0004(10) 0.0057(10) -0.0013(10)
    N1 0.0181(13) 0.0168(13) 0.0209(13) -0.0011(11) 0.0051(11) 0.0017(10)
    N2 0.0160(10)
                0.0210(10)
                         0.0270(10)
                                  0.0022(11) 0.0018(12) -0.0021(11)
    C13 0.0111(13) 0.0098(13) 0.0140(13) 0.0012(11) 0.0041(11) -0.0011(11)
    C22 0.0130(10)
                 0.0130(10)
                          0.0160(10)
                                   0.0033(11) 0.0026(11) -0.0003(11)
    C14 0.0122(13) 0.0150(10)
                            0.0180(10)
                                     0.0004(11) 0.0038(11) -0.0023(11)
    C23 0.0150(10)
                 0.020(2) 0.0160(10)
                                   0.0040(12) 0.0022(12) -0.0003(12)
    C15 0.023(2) 0.016(2) 0.019(2) 0.0062(13) 0.0050(13) 0.0007(12)
    C17 0.0130(13) 0.0103(13) 0.0180(10)
                                       -0.0007(11) 0.0040(11) 0.0004(11)
    C21 0.0126(13) 0.0130(10)
                            0.0091(12) -0.0025(11) 0.0008(11) -0.0008(11)
    C18 0.0180(10)
                 0.017(2) 0.018(2) -0.0019(12) 0.0078(12) -0.0012(12)
    C1 0.0132(13) 0.0146(13) 0.0099(13) 0.0007(11) 0.0044(11) 0.0015(11)
    C10 0.0150(10)
                 0.0140(10)
                          0.0160(10)
                                   -0.0009(11) 0.0071(12) -0.0029(11)
    C2 0.0108(13) 0.0160(10)
                           0.0133(13) -0.0015(11) 0.0072(11) -0.0016(11)
    C6 0.017(2) 0.0130(10)
                         0.0170(10)
                                  0.0017(12) 0.0073(13) -0.0007(11)
    C3 0.0170(10)
                0.0160(10)
                         0.0120(10)
                                  -0.0008(12) 0.0086(12) -0.0019(11)
    C7 0.019(2) 0.0130(10)
                         0.017(2) -0.0004(12) 0.0106(13) 0.0010(11)
    C4 0.0138(13) 0.0140(10)
                           0.0137(13) 0.0002(11) 0.0076(11) -0.0020(11)
    C8 0.0117(13) 0.0160(10)
                           0.0130(10)
                                    0.0030(11) 0.0056(11) 0.0010(11)
    C19 0.019(2) 0.0170(10)
                          0.027(2) -0.0014(12) 0.0100(13) 0.0043(13)
    C9 0.0141(13) 0.0140(10)
                           0.0113(13) 0.0017(11) 0.0039(11) -0.0013(11)
    C11 0.0170(10)
                 0.0170(10)
                          0.0104(13) 0.0034(12) 0.0019(11) 0.0015(11)
    C5 0.0121(13) 0.0170(10)
                           0.0120(10)
                                    0.0029(12) 0.0040(11) 0.0027(11)
    C12 0.023(2) 0.023(2) 0.0140(10)
                                   -0.0010(13) 0.0071(12) 0.0027(12)
    C24 0.018(2) 0.026(2) 0.020(2) 0.0081(13) 0.0041(13) 0.0039(13)
    C16 0.0170(10)
                 0.022(2) 0.026(2) 0.0068(13) 0.0050(13) 0.0068(13)
    C20 0.022(2) 0.033(2) 0.041(2) -0.013(2) 0.006(2) 0.006(2)
_geom_special_details
;
?
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Co S1 . . 2.1886(8) yes
    Co S2 . . 2.1969(8) yes
    Co S3 . . 2.1812(8) yes
    Co S4 . . 2.1839(8) yes
    S1 C1 . . 1.744(3) yes
    S2 C2 . . 1.705(3) yes
    S3 C3 . . 1.718(3) yes
    S4 C4 . . 1.727(3) yes
    N3 C7 . . 1.148(3) yes
    N4 C8 . . 1.147(3) yes
    N1 C5 . . 1.151(3) yes
    N2 C6 . . 1.147(3) yes
    C1 C2 . . 1.363(4) yes
    C1 C5 . . 1.427(4) yes
    C2 C6 . . 1.453(4) yes
    C3 C7 . . 1.440(4) yes
    C3 C4 . . 1.367(4) yes
    C4 C8 . . 1.434(4) yes
    Co Co . 2_566 3.1150(8) yes
    Co S1 . 2_566 2.3916(8) yes
    C13 H13 . . 0.950 no
    C13 H14 . . 0.950 no
    C22 H21 . . 0.950 no
    C22 H22 . . 0.950 no
    C14 H15 . . 0.950 no
    C14 H16 . . 0.950 no
    C23 H23 . . 0.950 no
    C23 H24 . . 0.950 no
    C15 H17 . . 0.950 no
    C15 H18 . . 0.950 no
    C17 H25 . . 0.950 no
    C17 H26 . . 0.950 no
    C21 H19 . . 0.950 no
    C21 H20 . . 0.950 no
    C18 H27 . . 0.950 no
    C18 H28 . . 0.950 no
    C10 H33 . . 0.950 no
    C10 H34 . . 0.950 no
    C19 H29 . . 0.950 no
    C19 H30 . . 0.950 no
    C9 H31 . . 0.950 no
    C9 H32 . . 0.950 no
    C11 H35 . . 0.950 no
    C11 H36 . . 0.950 no
    C12 H10 . . 0.950 no
    C12 H11 . . 0.950 no
    C12 H12 . . 0.950 no
    C24 H1 . . 0.950 no
    C24 H2 . . 0.950 no
    C24 H3 . . 0.950 no
    C16 H4 . . 0.950 no
    C16 H5 . . 0.950 no
    C16 H6 . . 0.950 no
    C20 H7 . . 0.950 no
    C20 H8 . . 0.950 no
    C20 H9 . . 0.950 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    S1 Co S2 . . . 90.87(3) yes
    S1 Co S3 . . . 87.28(3) yes
    S2 Co S3 . . . 160.94(3) yes
    S1 Co S4 . . . 174.69(3) yes
    S2 Co S4 . . . 88.76(3) yes
    S3 Co S4 . . . 91.35(3) yes
    Co S1 C1 . . . 103.79(9) yes
    Co S2 C2 . . . 103.14(9) yes
    Co S3 C3 . . . 102.74(9) yes
    Co S4 C4 . . . 102.84(9) yes
    N5 C13 H13 . . . 107.96 no
    C14 C13 H13 . . . 107.97 no
    N5 C13 H14 . . . 107.96 no
    C14 C13 H14 . . . 107.97 no
    C23 C22 H21 . . . 109.50 no
    C21 C22 H21 . . . 109.50 no
    C23 C22 H22 . . . 109.50 no
    C21 C22 H22 . . . 109.48 no
    C13 C14 H15 . . . 109.34 no
    C15 C14 H15 . . . 109.34 no
    C13 C14 H16 . . . 109.33 no
    C15 C14 H16 . . . 109.33 no
    C22 C23 H23 . . . 108.85 no
    C24 C23 H23 . . . 108.83 no
    C22 C23 H24 . . . 108.83 no
    C24 C23 H24 . . . 108.84 no
    C14 C15 H17 . . . 108.50 no
    C16 C15 H17 . . . 108.50 no
    C14 C15 H18 . . . 108.49 no
    C16 C15 H18 . . . 108.50 no
    N5 C17 H25 . . . 107.83 no
    C18 C17 H25 . . . 107.84 no
    N5 C17 H26 . . . 107.84 no
    C18 C17 H26 . . . 107.84 no
    N5 C21 H19 . . . 107.87 no
    C22 C21 H19 . . . 107.86 no
    N5 C21 H20 . . . 107.86 no
    C22 C21 H20 . . . 107.84 no
    C17 C18 H27 . . . 109.08 no
    C19 C18 H27 . . . 109.06 no
    C17 C18 H28 . . . 109.07 no
    C19 C18 H28 . . . 109.08 no
    C9 C10 H33 . . . 108.76 no
    C11 C10 H33 . . . 108.76 no
    C9 C10 H34 . . . 108.77 no
    C11 C10 H34 . . . 108.75 no
    C18 C19 H29 . . . 108.48 no
    C20 C19 H29 . . . 108.46 no
    C18 C19 H30 . . . 108.47 no
    C20 C19 H30 . . . 108.47 no
    N5 C9 H31 . . . 108.17 no
    C10 C9 H31 . . . 108.18 no
    N5 C9 H32 . . . 108.18 no
    C10 C9 H32 . . . 108.18 no
    C10 C11 H35 . . . 109.19 no
    C12 C11 H35 . . . 109.20 no
    C10 C11 H36 . . . 109.19 no
    C12 C11 H36 . . . 109.19 no
    C11 C12 H10 . . . 109.47 no
    C11 C12 H11 . . . 109.47 no
    C11 C12 H12 . . . 109.47 no
    C23 C24 H1 . . . 109.46 no
    C23 C24 H2 . . . 109.47 no
    C23 C24 H3 . . . 109.46 no
    C15 C16 H4 . . . 109.46 no
    C15 C16 H5 . . . 109.46 no
    C15 C16 H6 . . . 109.47 no
    C19 C20 H7 . . . 109.46 no
    C19 C20 H8 . . . 109.47 no
    C19 C20 H9 . . . 109.47 no
