#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003913.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7003913
loop_
_publ_author_name
'Skabara, Peter J.'
'Pozo-Gonzalo, Cristina'
'Lardiés Miazza, Nora'
'Laguna, Mariano'
'Cerrada, Elena'
'Luquin, Asun'
'González, Blanca'
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Harrington, Ross W.'
'Clegg, William'
_publ_section_title
;
 Novel dithiolene complexes incorporating conjugated electroactive
 ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3070
_journal_page_last               3079
_journal_paper_doi               10.1039/b801187g
_journal_year                    2008
_chemical_formula_moiety         '2 C16 H36 N +, C28 H20 S10 Ni 2-'
_chemical_formula_sum            'C60 H92 N2 Ni S10'
_chemical_formula_weight         1220.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7090(7)
_cell_length_b                   21.2066(16)
_cell_length_c                   17.7517(13)
_cell_measurement_reflns_used    6070
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.28
_cell_volume                     3187.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22238
_diffrn_reflns_theta_full        23.81
_diffrn_reflns_theta_max         23.81
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+1.8924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                4828
_reflns_number_total             5371
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b801187g.txt
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003913
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.02672(10) Uani 1 2 d S . .
S1 S 0.61106(6) 0.59247(2) 0.52162(3) 0.03285(12) Uani 1 1 d . . .
S2 S 0.60020(5) 0.46885(2) 0.61930(3) 0.03037(12) Uani 1 1 d . . .
S3 S 0.87519(6) 0.61386(2) 0.75648(3) 0.03707(13) Uani 1 1 d . . .
S4 S 0.73950(7) 0.73186(3) 0.54977(3) 0.04532(15) Uani 1 1 d . . .
S5 S 0.70719(6) 0.42402(2) 0.79582(3) 0.03661(13) Uani 1 1 d . . .
C1 C 0.8270(4) 0.85082(12) 0.50629(17) 0.0688(8) Uani 1 1 d . . .
H1A H 0.8874 0.8883 0.5279 0.103 Uiso 1 1 calc R . .
H1B H 0.7143 0.8612 0.4919 0.103 Uiso 1 1 calc R . .
H1C H 0.8612 0.8367 0.4603 0.103 Uiso 1 1 calc R . .
C2 C 0.8546(3) 0.79928(10) 0.56563(14) 0.0508(6) Uani 1 1 d . . .
C3 C 0.9663(3) 0.79449(11) 0.63225(14) 0.0513(6) Uani 1 1 d . . .
H3 H 1.0409 0.8269 0.6508 0.062 Uiso 1 1 calc R . .
C4 C 0.9625(3) 0.73718(10) 0.67185(14) 0.0450(5) Uani 1 1 d . . .
H4 H 1.0346 0.7271 0.7193 0.054 Uiso 1 1 calc R . .
C5 C 0.8444(2) 0.69747(10) 0.63515(12) 0.0374(5) Uani 1 1 d . . .
C6 C 0.8024(2) 0.63646(9) 0.66003(11) 0.0336(4) Uani 1 1 d . . .
C7 C 0.7101(2) 0.58981(9) 0.61889(11) 0.0305(4) Uani 1 1 d . . .
C8 C 0.7001(2) 0.53497(9) 0.66410(11) 0.0289(4) Uani 1 1 d . . .
C9 C 0.7793(2) 0.54095(9) 0.74050(11) 0.0312(4) Uani 1 1 d . . .
C10 C 0.7863(2) 0.49969(9) 0.80574(11) 0.0335(4) Uani 1 1 d . . .
C11 C 0.8454(2) 0.51280(11) 0.88290(12) 0.0410(5) Uani 1 1 d . . .
H11 H 0.8963 0.5514 0.9011 0.049 Uiso 1 1 calc R . .
C12 C 0.8230(3) 0.46319(12) 0.93273(12) 0.0465(5) Uani 1 1 d . . .
H12 H 0.8572 0.4656 0.9875 0.056 Uiso 1 1 calc R . .
C13 C 0.7489(3) 0.41233(11) 0.89547(12) 0.0438(5) Uani 1 1 d . . .
C14 C 0.6993(3) 0.35273(13) 0.92837(14) 0.0583(6) Uani 1 1 d . . .
H14A H 0.7498 0.3503 0.9838 0.087 Uiso 1 1 calc R . .
H14B H 0.7315 0.3164 0.9016 0.087 Uiso 1 1 calc R . .
H14C H 0.5843 0.3525 0.9213 0.087 Uiso 1 1 calc R . .
N N 0.1652(2) 0.40573(9) 0.68450(11) 0.0427(4) Uani 1 1 d . . .
C15 C 0.1679(2) 0.43219(11) 0.76388(13) 0.0465(5) Uani 1 1 d . . .
H15A H 0.1778 0.3967 0.8009 0.056 Uiso 1 1 calc R . .
H15B H 0.0652 0.4530 0.7619 0.056 Uiso 1 1 calc R . .
C16 C 0.2983(3) 0.47903(12) 0.79503(15) 0.0520(6) Uani 1 1 d . . .
H16A H 0.4015 0.4597 0.7945 0.062 Uiso 1 1 calc R . .
H16B H 0.2845 0.5165 0.7609 0.062 Uiso 1 1 calc R . .
C17 C 0.2983(3) 0.49912(15) 0.87588(15) 0.0640(7) Uani 1 1 d . . .
H17A H 0.3199 0.4620 0.9105 0.077 Uiso 1 1 calc R . .
H17B H 0.1921 0.5152 0.8769 0.077 Uiso 1 1 calc R . .
C18 C 0.4193(3) 0.54957(14) 0.90630(17) 0.0663(7) Uani 1 1 d . . .
H18A H 0.4145 0.5609 0.9592 0.099 Uiso 1 1 calc R . .
H18B H 0.3970 0.5869 0.8730 0.099 Uiso 1 1 calc R . .
H18C H 0.5250 0.5336 0.9064 0.099 Uiso 1 1 calc R . .
C19 C 0.1756(2) 0.45804(10) 0.62735(13) 0.0428(5) Uani 1 1 d . . .
H19A H 0.2817 0.4774 0.6431 0.051 Uiso 1 1 calc R . .
H19B H 0.1667 0.4388 0.5757 0.051 Uiso 1 1 calc R . .
C20 C 0.0533(3) 0.51007(11) 0.61938(14) 0.0499(6) Uani 1 1 d . . .
H20A H 0.0395 0.5222 0.6712 0.060 Uiso 1 1 calc R . .
H20B H -0.0495 0.4948 0.5883 0.060 Uiso 1 1 calc R . .
C21 C 0.1074(3) 0.56723(12) 0.57984(16) 0.0608(7) Uani 1 1 d . . .
H21A H 0.1416 0.5528 0.5333 0.073 Uiso 1 1 calc R . .
H21B H 0.0164 0.5960 0.5623 0.073 Uiso 1 1 calc R . .
C22 C 0.2417(4) 0.60377(13) 0.63147(18) 0.0703(8) Uani 1 1 d . . .
H22A H 0.2702 0.6396 0.6026 0.106 Uiso 1 1 calc R . .
H22B H 0.3334 0.5760 0.6480 0.106 Uiso 1 1 calc R . .
H22C H 0.2081 0.6193 0.6771 0.106 Uiso 1 1 calc R . .
C23 C 0.0116(2) 0.36835(12) 0.65845(14) 0.0500(6) Uani 1 1 d . . .
H23A H -0.0014 0.3413 0.7020 0.060 Uiso 1 1 calc R . .
H23B H -0.0776 0.3985 0.6475 0.060 Uiso 1 1 calc R . .
C24 C 0.0002(3) 0.32708(12) 0.58786(15) 0.0542(6) Uani 1 1 d . . .
H24A H 0.0719 0.2906 0.6021 0.065 Uiso 1 1 calc R . .
H24B H 0.0359 0.3514 0.5475 0.065 Uiso 1 1 calc R . .
C25 C -0.1680(3) 0.30296(14) 0.55429(17) 0.0673(7) Uani 1 1 d . . .
H25A H -0.2410 0.3394 0.5440 0.081 Uiso 1 1 calc R . .
H25B H -0.1713 0.2818 0.5042 0.081 Uiso 1 1 calc R . .
C26 C -0.2242(4) 0.25812(18) 0.60635(19) 0.0912(11) Uani 1 1 d . . .
H26A H -0.3323 0.2449 0.5822 0.137 Uiso 1 1 calc R . .
H26B H -0.2223 0.2788 0.6559 0.137 Uiso 1 1 calc R . .
H26C H -0.1549 0.2211 0.6153 0.137 Uiso 1 1 calc R . .
C27 C 0.3077(3) 0.36404(11) 0.68637(15) 0.0490(6) Uani 1 1 d . . .
H27A H 0.3008 0.3481 0.6333 0.059 Uiso 1 1 calc R . .
H27B H 0.4037 0.3906 0.7007 0.059 Uiso 1 1 calc R . .
C28 C 0.3288(3) 0.30809(13) 0.7410(2) 0.0676(8) Uani 1 1 d . A .
H28A H 0.2314 0.2823 0.7302 0.081 Uiso 1 1 calc R . .
H28B H 0.3491 0.3230 0.7952 0.081 Uiso 1 1 calc R . .
C29 C 0.4673(3) 0.26846(14) 0.7296(3) 0.1005(13) Uani 1 1 d . . .
H29A H 0.4466 0.2591 0.6735 0.121 Uiso 0.557(6) 1 calc PR A 1
H29B H 0.5610 0.2963 0.7416 0.121 Uiso 0.557(6) 1 calc PR A 1
H29C H 0.5459 0.2969 0.7152 0.121 Uiso 0.443(6) 1 calc PR A 2
H29D H 0.5181 0.2488 0.7798 0.121 Uiso 0.443(6) 1 calc PR A 2
C30 C 0.5120(6) 0.2137(2) 0.7665(3) 0.0678(18) Uani 0.557(6) 1 d P A 1
H30A H 0.6038 0.1969 0.7501 0.102 Uiso 0.557(6) 1 calc PR A 1
H30B H 0.4249 0.1833 0.7536 0.102 Uiso 0.557(6) 1 calc PR A 1
H30C H 0.5398 0.2209 0.8225 0.102 Uiso 0.557(6) 1 calc PR A 1
C30A C 0.4331(9) 0.2243(3) 0.6777(5) 0.081(2) Uani 0.443(6) 1 d P A 2
H30D H 0.5297 0.2017 0.6748 0.121 Uiso 0.443(6) 1 calc PR A 2
H30E H 0.3858 0.2431 0.6272 0.121 Uiso 0.443(6) 1 calc PR A 2
H30F H 0.3581 0.1948 0.6920 0.121 Uiso 0.443(6) 1 calc PR A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni S1 180.0 . 3_666 ?
S1 Ni S2 92.343(17) . . ?
S1 Ni S2 87.657(17) 3_666 . ?
S1 Ni S2 92.343(17) 3_666 3_666 ?
S1 Ni S2 87.657(17) . 3_666 ?
S2 Ni S2 180.0 . 3_666 ?
Ni S1 C7 103.99(7) . . ?
Ni S2 C8 103.99(7) . . ?
C6 S3 C9 91.92(9) . . ?
C2 S4 C5 92.20(11) . . ?
C10 S5 C13 92.57(10) . . ?
S4 C2 C1 119.8(2) . . ?
S4 C2 C3 110.61(18) . . ?
C1 C2 C3 129.5(2) . . ?
C2 C3 C4 114.0(2) . . ?
C3 C4 C5 113.3(2) . . ?
S4 C5 C4 109.89(17) . . ?
S4 C5 C6 121.65(15) . . ?
C4 C5 C6 128.4(2) . . ?
S3 C6 C5 119.09(14) . . ?
S3 C6 C7 110.90(15) . . ?
C5 C6 C7 130.01(19) . . ?
S1 C7 C6 126.65(16) . . ?
S1 C7 C8 120.18(14) . . ?
C6 C7 C8 113.17(17) . . ?
S2 C8 C7 119.28(14) . . ?
S2 C8 C9 127.30(15) . . ?
C7 C8 C9 113.37(17) . . ?
S3 C9 C8 110.59(14) . . ?
S3 C9 C10 118.52(14) . . ?
C8 C9 C10 130.79(18) . . ?
S5 C10 C9 122.51(14) . . ?
S5 C10 C11 109.57(16) . . ?
C9 C10 C11 127.85(19) . . ?
C10 C11 C12 113.4(2) . . ?
C11 C12 C13 114.05(19) . . ?
S5 C13 C12 110.33(17) . . ?
S5 C13 C14 120.43(18) . . ?
C12 C13 C14 129.2(2) . . ?
C15 N C19 111.15(17) . . ?
C15 N C23 107.20(16) . . ?
C15 N C27 111.20(17) . . ?
C19 N C23 111.13(17) . . ?
C19 N C27 105.28(15) . . ?
C23 N C27 110.94(17) . . ?
N C15 C16 115.53(17) . . ?
C15 C16 C17 111.6(2) . . ?
C16 C17 C18 112.8(2) . . ?
N C19 C20 116.29(17) . . ?
C19 C20 C21 109.56(19) . . ?
C20 C21 C22 113.8(2) . . ?
N C23 C24 115.68(18) . . ?
C23 C24 C25 112.7(2) . . ?
C24 C25 C26 113.3(2) . . ?
N C27 C28 116.51(19) . . ?
C27 C28 C29 109.2(3) . . ?
C28 C29 C30 124.1(4) . . ?
C28 C29 C30A 115.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni S1 2.1806(5) . ?
Ni S1 2.1806(5) 3_666 ?
Ni S2 2.1952(5) . ?
Ni S2 2.1952(5) 3_666 ?
S1 C7 1.7413(19) . ?
S2 C8 1.7411(18) . ?
S3 C6 1.748(2) . ?
S3 C9 1.7488(19) . ?
S4 C2 1.731(2) . ?
S4 C5 1.737(2) . ?
S5 C10 1.739(2) . ?
S5 C13 1.738(2) . ?
C1 C2 1.498(3) . ?
C2 C3 1.348(4) . ?
C3 C4 1.408(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.442(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.427(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.441(3) . ?
C10 C11 1.374(3) . ?
C11 C12 1.417(3) . ?
C12 C13 1.348(3) . ?
C13 C14 1.498(3) . ?
N C15 1.512(3) . ?
N C19 1.520(3) . ?
N C23 1.531(3) . ?
N C27 1.518(3) . ?
C15 C16 1.513(3) . ?
C16 C17 1.497(3) . ?
C17 C18 1.511(4) . ?
C19 C20 1.517(3) . ?
C20 C21 1.529(3) . ?
C21 C22 1.519(4) . ?
C23 C24 1.513(3) . ?
C24 C25 1.534(4) . ?
C25 C26 1.486(4) . ?
C27 C28 1.516(4) . ?
C28 C29 1.522(4) . ?
C29 C30 1.346(6) . ?
C29 C30A 1.298(8) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Ni S1 C7 -1.11(6) . . . . ?
S2 Ni S1 C7 178.89(6) 3_666 . . . ?
S1 Ni S2 C8 3.03(6) . . . . ?
S1 Ni S2 C8 -176.97(6) 3_666 . . . ?
C5 S4 C2 C1 177.2(2) . . . . ?
C5 S4 C2 C3 0.38(19) . . . . ?
S4 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C4 -176.4(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 S4 0.8(2) . . . . ?
C3 C4 C5 C6 -177.7(2) . . . . ?
C2 S4 C5 C4 -0.70(17) . . . . ?
C2 S4 C5 C6 177.95(17) . . . . ?
S4 C5 C6 S3 -162.92(11) . . . . ?
S4 C5 C6 C7 17.4(3) . . . . ?
C4 C5 C6 S3 15.5(3) . . . . ?
C4 C5 C6 C7 -164.2(2) . . . . ?
C9 S3 C6 C5 -179.84(16) . . . . ?
C9 S3 C6 C7 -0.09(15) . . . . ?
S3 C6 C7 S1 178.83(11) . . . . ?
S3 C6 C7 C8 -1.4(2) . . . . ?
C5 C6 C7 S1 -1.5(3) . . . . ?
C5 C6 C7 C8 178.34(18) . . . . ?
Ni S1 C7 C6 178.07(16) . . . . ?
Ni S1 C7 C8 -1.73(16) . . . . ?
S1 C7 C8 S2 4.7(2) . . . . ?
S1 C7 C8 C9 -177.55(13) . . . . ?
C6 C7 C8 S2 -175.10(13) . . . . ?
C6 C7 C8 C9 2.6(2) . . . . ?
Ni S2 C8 C7 -4.99(15) . . . . ?
Ni S2 C8 C9 177.63(15) . . . . ?
S2 C8 C9 S3 174.89(11) . . . . ?
S2 C8 C9 C10 -8.9(3) . . . . ?
C7 C8 C9 S3 -2.6(2) . . . . ?
C7 C8 C9 C10 173.58(18) . . . . ?
C6 S3 C9 C8 1.56(14) . . . . ?
C6 S3 C9 C10 -175.16(15) . . . . ?
S3 C9 C10 S5 -175.44(10) . . . . ?
S3 C9 C10 C11 8.0(3) . . . . ?
C8 C9 C10 S5 8.6(3) . . . . ?
C8 C9 C10 C11 -168.0(2) . . . . ?
C13 S5 C10 C9 -175.25(16) . . . . ?
C13 S5 C10 C11 1.87(15) . . . . ?
S5 C10 C11 C12 -1.6(2) . . . . ?
C9 C10 C11 C12 175.32(19) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 S5 1.1(2) . . . . ?
C11 C12 C13 C14 -177.2(2) . . . . ?
C10 S5 C13 C12 -1.70(17) . . . . ?
C10 S5 C13 C14 176.78(19) . . . . ?
C19 N C15 C16 -49.4(2) . . . . ?
C23 N C15 C16 -171.05(19) . . . . ?
C27 N C15 C16 67.5(2) . . . . ?
N C15 C16 C17 -176.0(2) . . . . ?
C15 C16 C17 C18 -175.7(2) . . . . ?
C15 N C19 C20 -54.5(2) . . . . ?
C23 N C19 C20 64.8(2) . . . . ?
C27 N C19 C20 -175.0(2) . . . . ?
N C19 C20 C21 163.3(2) . . . . ?
C19 C20 C21 C22 -73.5(3) . . . . ?
C15 N C23 C24 -168.13(19) . . . . ?
C19 N C23 C24 70.2(2) . . . . ?
C27 N C23 C24 -46.5(3) . . . . ?
N C23 C24 C25 -167.1(2) . . . . ?
C23 C24 C25 C26 -67.1(3) . . . . ?
C15 N C27 C28 58.2(3) . . . . ?
C19 N C27 C28 178.7(2) . . . . ?
C23 N C27 C28 -61.0(3) . . . . ?
N C27 C28 C29 174.6(2) . . . . ?
C27 C28 C29 C30 -176.4(4) . . . . ?
C27 C28 C29 C30A -89.6(5) . . . . ?
