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#$Date: 2017-06-04 13:19:22 +0300 (Sun, 04 Jun 2017) $
#$Revision: 197282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/61/4126148.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_4126148
loop_
_publ_author_name
'Ke, Xian-Sheng'
'Kim, Taeyeon'
'Brewster, 2nd, James T'
'Lynch, Vincent M.'
'Kim, Dongho'
'Sessler, Jonathan L.'
_publ_section_title
;
 Expanded Rosarin: A Versatile Fullerene (C60) Receptor.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4627
_journal_page_last               4630
_journal_paper_doi               10.1021/jacs.7b00735
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C84 H87 N9'
_chemical_formula_sum            'C84 H87 N9'
_chemical_formula_weight         1222.62
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   33.1271(7)
_cell_length_b                   33.1271(7)
_cell_length_c                   10.8586(3)
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5
_cell_measurement_theta_min      2.63
_cell_volume                     10319.8(4)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2014/7, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.526
_diffrn_reflns_theta_min         2.668
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.27t (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       needle
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0527P)²+0.6104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3673
_reflns_number_total             4003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b00735_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        10319.8(5)
_cod_database_code               4126148
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.16144(8) 0.55333(8) 0.9715(2) 0.0185(5) Uani 1 1 d . .
C2 C 0.11285(8) 0.52850(8) 0.9329(2) 0.0190(5) Uani 1 1 d . .
C3 C 0.10451(8) 0.48640(8) 0.8888(2) 0.0182(5) Uani 1 1 d . .
C4 C 0.14904(8) 0.48682(8) 0.8978(2) 0.0182(5) Uani 1 1 d . .
C5 C 0.16166(8) 0.45498(8) 0.8578(2) 0.0181(5) Uani 1 1 d . .
C6 C 0.20789(8) 0.46161(8) 0.8727(2) 0.0179(5) Uani 1 1 d . .
C7 C 0.22950(8) 0.43652(8) 0.8306(2) 0.0180(5) Uani 1 1 d . .
C8 C 0.27684(8) 0.46181(8) 0.8693(2) 0.0183(5) Uani 1 1 d . .
C9 C 0.28225(8) 0.49994(8) 0.9373(2) 0.0204(5) Uani 1 1 d . .
C10 C 0.32116(8) 0.53569(8) 1.0105(2) 0.0195(5) Uani 1 1 d . .
C11 C 0.31189(8) 0.55177(9) 1.1199(3) 0.0250(5) Uani 1 1 d . .
H11 H 0.2809 0.5386 1.1496 0.030 Uiso 1 1 calc R U
C12 C 0.34852(9) 0.58717(9) 1.1841(3) 0.0260(5) Uani 1 1 d . .
H12 H 0.3433 0.5980 1.2601 0.031 Uiso 1 1 calc R U
C13 C 0.39323(9) 0.60659(9) 1.1351(3) 0.0251(5) Uani 1 1 d . .
H13 H 0.4189 0.6322 1.1743 0.030 Uiso 1 1 calc R U
C14 C 0.39957(8) 0.58768(8) 1.0274(2) 0.0194(5) Uani 1 1 d . .
C15 C 0.07933(8) 0.54597(8) 0.9524(3) 0.0215(5) Uani 1 1 d . .
H15A H 0.0507 0.5266 0.9039 0.026 Uiso 1 1 calc R U
H15B H 0.0936 0.5784 0.9218 0.026 Uiso 1 1 calc R U
C16 C 0.06633(10) 0.54465(11) 1.0878(3) 0.0327(6) Uani 1 1 d . .
H16A H 0.0944 0.5648 1.1357 0.049 Uiso 1 1 calc R U
H16B H 0.0522 0.5126 1.1184 0.049 Uiso 1 1 calc R U
H16C H 0.0440 0.5557 1.0961 0.049 Uiso 1 1 calc R U
C17 C 0.05732(8) 0.44719(8) 0.8514(2) 0.0214(5) Uani 1 1 d . .
H17A H 0.0611 0.4286 0.7857 0.026 Uiso 1 1 calc R U
H17B H 0.0386 0.4603 0.8176 0.026 Uiso 1 1 calc R U
C18 C 0.03128(9) 0.41517(9) 0.9609(3) 0.0294(6) Uani 1 1 d . .
H18A H 0.0245 0.4327 1.0224 0.044 Uiso 1 1 calc R U
H18B H 0.0507 0.4038 0.9981 0.044 Uiso 1 1 calc R U
H18C H 0.0020 0.3886 0.9319 0.044 Uiso 1 1 calc R U
C19 C 0.12652(8) 0.41188(8) 0.7926(2) 0.0186(5) Uani 1 1 d . .
C20 C 0.09771(8) 0.37114(8) 0.8582(2) 0.0222(5) Uani 1 1 d . .
H20 H 0.1007 0.3705 0.9451 0.027 Uiso 1 1 calc R U
C21 C 0.06460(9) 0.33149(9) 0.7966(3) 0.0277(6) Uani 1 1 d . .
H21 H 0.0446 0.3041 0.8417 0.033 Uiso 1 1 calc R U
C22 C 0.06073(9) 0.33192(9) 0.6694(3) 0.0293(6) Uani 1 1 d . .
H22 H 0.0383 0.3048 0.6273 0.035 Uiso 1 1 calc R U
C23 C 0.08967(9) 0.37204(9) 0.6043(3) 0.0265(5) Uani 1 1 d . .
H23 H 0.0872 0.3723 0.5172 0.032 Uiso 1 1 calc R U
C24 C 0.12236(9) 0.41195(8) 0.6654(3) 0.0228(5) Uani 1 1 d . .
H24 H 0.1420 0.4394 0.6200 0.027 Uiso 1 1 calc R U
C25 C 0.20817(8) 0.39068(8) 0.7643(2) 0.0211(5) Uani 1 1 d . .
H25A H 0.1741 0.3736 0.7791 0.025 Uiso 1 1 calc R U
H25B H 0.2210 0.3718 0.7988 0.025 Uiso 1 1 calc R U
C26 C 0.21706(10) 0.39586(9) 0.6255(3) 0.0275(6) Uani 1 1 d . .
H26A H 0.2506 0.4103 0.6099 0.041 Uiso 1 1 calc R U
H26B H 0.2055 0.4155 0.5911 0.041 Uiso 1 1 calc R U
H26C H 0.2008 0.3651 0.5866 0.041 Uiso 1 1 calc R U
C27 C 0.31428(8) 0.45000(8) 0.8415(2) 0.0204(5) Uani 1 1 d . .
H27A H 0.2994 0.4162 0.8245 0.024 Uiso 1 1 calc R U
H27B H 0.3343 0.4568 0.9152 0.024 Uiso 1 1 calc R U
C28 C 0.34496(9) 0.47697(9) 0.7316(3) 0.0255(5) Uani 1 1 d . .
H28A H 0.3627 0.5103 0.7516 0.038 Uiso 1 1 calc R U
H28B H 0.3252 0.4722 0.6596 0.038 Uiso 1 1 calc R U
H28C H 0.3666 0.4657 0.7133 0.038 Uiso 1 1 calc R U
N1 N 0.18231(7) 0.52916(7) 0.9522(2) 0.0186(4) Uani 1 1 d . .
N2 N 0.24086(7) 0.49902(7) 0.9383(2) 0.0189(4) Uani 1 1 d . .
N3 N 0.36461(7) 0.55224(7) 0.9655(2) 0.0185(4) Uani 1 1 d . .
H2N H 0.2344(12) 0.5209(13) 0.973(3) 0.039(9) Uiso 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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_3
N1 C1 C2 112.4(2) .
N1 C1 C14 119.3(2) 3_565
C2 C1 C14 128.3(2) 3_565
C3 C2 C1 106.2(2) .
C3 C2 C15 129.2(2) .
C1 C2 C15 124.3(2) .
C2 C3 C4 106.1(2) .
C2 C3 C17 124.6(2) .
C4 C3 C17 129.0(2) .
C5 C4 N1 120.4(2) .
C5 C4 C3 130.9(2) .
N1 C4 C3 108.6(2) .
C4 C5 C6 123.4(2) .
C4 C5 C19 119.3(2) .
C6 C5 C19 117.3(2) .
N2 C6 C7 106.8(2) .
N2 C6 C5 120.0(2) .
C7 C6 C5 133.1(2) .
C6 C7 C8 106.9(2) .
C6 C7 C25 128.9(2) .
C8 C7 C25 124.1(2) .
C9 C8 C7 107.1(2) .
C9 C8 C27 126.3(2) .
C7 C8 C27 126.6(2) .
N2 C9 C8 108.2(2) .
N2 C9 C10 118.8(2) .
C8 C9 C10 132.7(2) .
N3 C10 C11 123.1(2) .
N3 C10 C9 117.3(2) .
C11 C10 C9 119.6(2) .
C12 C11 C10 119.0(2) .
C12 C11 H11 120.5 .
C10 C11 H11 120.5 .
C11 C12 C13 118.6(2) .
C11 C12 H12 120.7 .
C13 C12 H12 120.7 .
C14 C13 C12 118.6(2) .
C14 C13 H13 120.7 .
C12 C13 H13 120.7 .
N3 C14 C13 123.7(2) .
N3 C14 C1 116.3(2) 2_665
C13 C14 C1 119.9(2) 2_665
C2 C15 C16 112.2(2) .
C2 C15 H15A 109.2 .
C16 C15 H15A 109.2 .
C2 C15 H15B 109.2 .
C16 C15 H15B 109.2 .
H15A C15 H15B 107.9 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C3 C17 C18 111.7(2) .
C3 C17 H17A 109.3 .
C18 C17 H17A 109.3 .
C3 C17 H17B 109.3 .
C18 C17 H17B 109.3 .
H17A C17 H17B 108.0 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C24 C19 C20 119.3(2) .
C24 C19 C5 120.0(2) .
C20 C19 C5 120.7(2) .
C21 C20 C19 120.1(2) .
C21 C20 H20 119.9 .
C19 C20 H20 119.9 .
C22 C21 C20 120.1(2) .
C22 C21 H21 119.9 .
C20 C21 H21 119.9 .
C23 C22 C21 119.7(2) .
C23 C22 H22 120.1 .
C21 C22 H22 120.1 .
C22 C23 C24 120.4(3) .
C22 C23 H23 119.8 .
C24 C23 H23 119.8 .
C19 C24 C23 120.3(2) .
C19 C24 H24 119.8 .
C23 C24 H24 119.9 .
C7 C25 C26 113.1(2) .
C7 C25 H25A 109.0 .
C26 C25 H25A 109.0 .
C7 C25 H25B 109.0 .
C26 C25 H25B 109.0 .
H25A C25 H25B 107.8 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C8 C27 C28 113.4(2) .
C8 C27 H27A 108.9 .
C28 C27 H27A 108.9 .
C8 C27 H27B 108.9 .
C28 C27 H27B 108.9 .
H27A C27 H27B 107.7 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C1 N1 C4 106.64(19) .
C9 N2 C6 110.8(2) .
C9 N2 H2N 128(2) .
C6 N2 H2N 121(2) .
C14 N3 C10 116.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.310(3) .
C1 C2 1.456(3) .
C1 C14 1.485(3) 3_565
C2 C3 1.366(3) .
C2 C15 1.501(3) .
C3 C4 1.471(3) .
C3 C17 1.505(3) .
C4 C5 1.385(3) .
C4 N1 1.409(3) .
C5 C6 1.443(3) .
C5 C19 1.494(3) .
C6 N2 1.372(3) .
C6 C7 1.417(3) .
C7 C8 1.423(3) .
C7 C25 1.500(3) .
C8 C9 1.395(3) .
C8 C27 1.506(3) .
C9 N2 1.356(3) .
C9 C10 1.472(3) .
C10 N3 1.350(3) .
C10 C11 1.397(4) .
C11 C12 1.383(4) .
C11 H11 0.9500 .
C12 C13 1.392(4) .
C12 H12 0.9500 .
C13 C14 1.391(4) .
C13 H13 0.9500 .
C14 N3 1.346(3) .
C14 C1 1.485(3) 2_665
C15 C16 1.526(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.539(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.388(4) .
C19 C20 1.397(3) .
C20 C21 1.391(4) .
C20 H20 0.9500 .
C21 C22 1.388(4) .
C21 H21 0.9500 .
C22 C23 1.382(4) .
C22 H22 0.9500 .
C23 C24 1.389(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.529(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.532(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N2 H2N 0.93(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2N N1 0.93(4) 1.89(4) 2.592(3) 130(3)
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_4
N1 C1 C2 C3 0.7(3) . .
C14 C1 C2 C3 -179.2(2) 3_565 .
N1 C1 C2 C15 175.2(2) . .
C14 C1 C2 C15 -4.7(4) 3_565 .
C1 C2 C3 C4 -1.8(3) . .
C15 C2 C3 C4 -175.9(2) . .
C1 C2 C3 C17 173.1(2) . .
C15 C2 C3 C17 -1.1(4) . .
C2 C3 C4 C5 -174.3(3) . .
C17 C3 C4 C5 11.2(4) . .
C2 C3 C4 N1 2.3(3) . .
C17 C3 C4 N1 -172.2(2) . .
N1 C4 C5 C6 2.5(4) . .
C3 C4 C5 C6 178.8(2) . .
N1 C4 C5 C19 -175.8(2) . .
C3 C4 C5 C19 0.5(4) . .
C4 C5 C6 N2 5.7(4) . .
C19 C5 C6 N2 -176.0(2) . .
C4 C5 C6 C7 -173.5(3) . .
C19 C5 C6 C7 4.8(4) . .
N2 C6 C7 C8 -2.6(3) . .
C5 C6 C7 C8 176.7(3) . .
N2 C6 C7 C25 174.0(2) . .
C5 C6 C7 C25 -6.7(4) . .
C6 C7 C8 C9 2.4(3) . .
C25 C7 C8 C9 -174.4(2) . .
C6 C7 C8 C27 -177.1(2) . .
C25 C7 C8 C27 6.1(4) . .
C7 C8 C9 N2 -1.4(3) . .
C27 C8 C9 N2 178.2(2) . .
C7 C8 C9 C10 173.1(3) . .
C27 C8 C9 C10 -7.3(5) . .
N2 C9 C10 N3 -146.8(2) . .
C8 C9 C10 N3 39.1(4) . .
N2 C9 C10 C11 31.6(4) . .
C8 C9 C10 C11 -142.5(3) . .
N3 C10 C11 C12 1.8(4) . .
C9 C10 C11 C12 -176.5(2) . .
C10 C11 C12 C13 2.1(4) . .
C11 C12 C13 C14 -3.9(4) . .
C12 C13 C14 N3 1.9(4) . .
C12 C13 C14 C1 178.9(2) . 2_665
C3 C2 C15 C16 102.9(3) . .
C1 C2 C15 C16 -70.4(3) . .
C2 C3 C17 C18 -88.6(3) . .
C4 C3 C17 C18 85.0(3) . .
C4 C5 C19 C24 89.9(3) . .
C6 C5 C19 C24 -88.5(3) . .
C4 C5 C19 C20 -90.4(3) . .
C6 C5 C19 C20 91.2(3) . .
C24 C19 C20 C21 -1.4(4) . .
C5 C19 C20 C21 178.9(2) . .
C19 C20 C21 C22 1.4(4) . .
C20 C21 C22 C23 -0.5(4) . .
C21 C22 C23 C24 -0.4(4) . .
C20 C19 C24 C23 0.5(3) . .
C5 C19 C24 C23 -179.8(2) . .
C22 C23 C24 C19 0.4(4) . .
C6 C7 C25 C26 100.6(3) . .
C8 C7 C25 C26 -83.4(3) . .
C9 C8 C27 C28 -82.4(3) . .
C7 C8 C27 C28 97.1(3) . .
C2 C1 N1 C4 0.8(3) . .
C14 C1 N1 C4 -179.3(2) 3_565 .
C5 C4 N1 C1 175.2(2) . .
C3 C4 N1 C1 -1.8(3) . .
C8 C9 N2 C6 -0.3(3) . .
C10 C9 N2 C6 -175.7(2) . .
C7 C6 N2 C9 1.8(3) . .
C5 C6 N2 C9 -177.6(2) . .
C13 C14 N3 C10 2.0(4) . .
C1 C14 N3 C10 -175.2(2) 2_665 .
C11 C10 N3 C14 -3.8(3) . .
C9 C10 N3 C14 174.5(2) . .
