#------------------------------------------------------------------------------
#$Date: 2019-11-02 08:04:02 +0200 (Sat, 02 Nov 2019) $
#$Revision: 221038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/78/4127875.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_4127875
loop_
_publ_author_name
'Eymann, Léonard Y M'
'Varava, Paul'
'Shved, Andrei M.'
'Curchod, Basile F. E.'
'Liu, Yizhu'
'Planes, Ophélie M'
'Sienkiewicz, Andrzej'
'Scopelliti, Rosario'
'Fadaei Tirani, Farzaneh'
'Severin, Kay'
_publ_section_title
;
 Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide
 with N-Heterocyclic Olefins.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17112
_journal_page_last               17116
_journal_paper_doi               10.1021/jacs.9b10660
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C56 H74 N6'
_chemical_formula_sum            'C56 H74 N6'
_chemical_formula_weight         831.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.074(4)
_cell_angle_beta                 113.250(5)
_cell_angle_gamma                113.203(5)
_cell_formula_units_Z            1
_cell_length_a                   10.6944(6)
_cell_length_b                   11.7002(6)
_cell_length_c                   12.5558(6)
_cell_measurement_reflns_used    5259
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      32.1710
_cell_measurement_theta_min      3.3220
_cell_volume                     1303.65(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -55.00  52.00   1.00   10.00    --   19.75 -77.00-180.00  107
  2  ω     -9.00  95.00   1.00   10.00    --   19.75  77.00  30.00  104
  3  ω    -49.00  44.00   1.00   10.00    --   19.75 -38.00-120.00   93
  4  ω    -61.00  -2.00   1.00   10.00    --  -20.22 -77.00  90.00   59
  5  ω   -107.00 -82.00   1.00   10.00    --  -20.22 178.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15622
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.944
_diffrn_reflns_theta_min         2.480
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.573
_exptl_crystal_size_min          0.478
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+0.2733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6271
_reflns_number_total             8604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10660_si_002.cif
_cod_data_source_block           le-7-83-1
_cod_original_cell_volume        1303.64(13)
_cod_database_code               4127875
_shelx_shelxl_version_number     2018/3
_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   0.953
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.57216(10) 0.32295(8) 0.55866(8) 0.01857(18) Uani 1 1 d . .
N2 N 0.67626(10) 0.32235(8) 0.74870(8) 0.02037(19) Uani 1 1 d . .
N3 N 0.51255(10) 0.05886(8) 0.50440(8) 0.01902(18) Uani 1 1 d . .
C1 C 0.62460(13) 0.44446(10) 0.62069(10) 0.0246(2) Uani 1 1 d . .
H1 H 0.616445 0.515082 0.586538 0.030 Uiso 1 1 calc R U
C2 C 0.68785(13) 0.44394(10) 0.73579(10) 0.0247(2) Uani 1 1 d . .
H2 H 0.732795 0.513948 0.797919 0.030 Uiso 1 1 calc R U
C3 C 0.60475(11) 0.24571(9) 0.63866(9) 0.01759(19) Uani 1 1 d . .
C4 C 0.57559(12) 0.12082(10) 0.61835(9) 0.0201(2) Uani 1 1 d . .
H4 H 0.598723 0.077754 0.682311 0.024 Uiso 1 1 calc R U
C5 C 0.47837(12) 0.28318(10) 0.43440(9) 0.0215(2) Uani 1 1 d . .
C6 C 0.32170(13) 0.22085(11) 0.39423(11) 0.0264(2) Uani 1 1 d . .
C7 C 0.23408(16) 0.18234(15) 0.27288(12) 0.0402(3) Uani 1 1 d . .
H7 H 0.127551 0.139300 0.243113 0.048 Uiso 1 1 calc R U
C8 C 0.2991(2) 0.20558(19) 0.19572(13) 0.0525(4) Uani 1 1 d . .
H8 H 0.237565 0.177624 0.113317 0.063 Uiso 1 1 calc R U
C9 C 0.45382(19) 0.26944(17) 0.23715(13) 0.0467(4) Uani 1 1 d . .
H9 H 0.497156 0.286414 0.182566 0.056 Uiso 1 1 calc R U
C10 C 0.54736(15) 0.30939(12) 0.35775(11) 0.0298(3) Uani 1 1 d . .
C11 C 0.24767(14) 0.19088(13) 0.47791(13) 0.0335(3) Uani 1 1 d . .
H11 H 0.327735 0.234605 0.559189 0.040 Uiso 1 1 calc R U
C12 C 0.17996(18) 0.04964(16) 0.4790(2) 0.0549(5) Uani 1 1 d . .
H12A H 0.095165 0.004819 0.402181 0.082 Uiso 1 1 calc R U
H12B H 0.144363 0.035013 0.540832 0.082 Uiso 1 1 calc R U
H12C H 0.256810 0.018200 0.494523 0.082 Uiso 1 1 calc R U
C13 C 0.12631(19) 0.23927(16) 0.45068(19) 0.0534(4) Uani 1 1 d . .
H13A H 0.169656 0.330085 0.449706 0.080 Uiso 1 1 calc R U
H13B H 0.088854 0.224690 0.511486 0.080 Uiso 1 1 calc R U
H13C H 0.042869 0.193970 0.373449 0.080 Uiso 1 1 calc R U
C14 C 0.71741(16) 0.37206(15) 0.40327(13) 0.0385(3) Uani 1 1 d . .
H14 H 0.760562 0.421513 0.484293 0.046 Uiso 1 1 calc R U
C15 C 0.7722(3) 0.4631(2) 0.32836(19) 0.0696(6) Uani 1 1 d . .
H15A H 0.739804 0.415724 0.250599 0.104 Uiso 1 1 calc R U
H15B H 0.882470 0.507337 0.367068 0.104 Uiso 1 1 calc R U
H15C H 0.729732 0.524894 0.319078 0.104 Uiso 1 1 calc R U
C16 C 0.7760(2) 0.2711(2) 0.4136(3) 0.0770(7) Uani 1 1 d . .
H16A H 0.747076 0.217370 0.467439 0.116 Uiso 1 1 calc R U
H16B H 0.886086 0.311958 0.444462 0.116 Uiso 1 1 calc R U
H16C H 0.732559 0.219158 0.335684 0.116 Uiso 1 1 calc R U
C17 C 0.72232(12) 0.27955(10) 0.85791(9) 0.0206(2) Uani 1 1 d . .
C18 C 0.86535(13) 0.28069(11) 0.90844(10) 0.0245(2) Uani 1 1 d . .
C19 C 0.90991(15) 0.24443(13) 1.01810(11) 0.0332(3) Uani 1 1 d . .
H19 H 1.006695 0.244970 1.055209 0.040 Uiso 1 1 calc R U
C20 C 0.81509(16) 0.20771(15) 1.07346(12) 0.0391(3) Uani 1 1 d . .
H20 H 0.848291 0.185229 1.148964 0.047 Uiso 1 1 calc R U
C21 C 0.67255(15) 0.20337(14) 1.02015(12) 0.0355(3) Uani 1 1 d . .
H21 H 0.608019 0.176208 1.058684 0.043 Uiso 1 1 calc R U
C22 C 0.62230(13) 0.23832(11) 0.91062(10) 0.0262(2) Uani 1 1 d . .
C23 C 0.96845(14) 0.31819(13) 0.84683(11) 0.0306(3) Uani 1 1 d . .
H23 H 0.921349 0.350678 0.775270 0.037 Uiso 1 1 calc R U
C24 C 0.98527(18) 0.20426(17) 0.80620(17) 0.0559(5) Uani 1 1 d . .
H24A H 1.034716 0.172542 0.875130 0.084 Uiso 1 1 calc R U
H24B H 1.046432 0.229640 0.761880 0.084 Uiso 1 1 calc R U
H24C H 0.885477 0.137425 0.755510 0.084 Uiso 1 1 calc R U
C25 C 1.12381(16) 0.42354(14) 0.92518(14) 0.0407(3) Uani 1 1 d . .
H25A H 1.112235 0.496306 0.951117 0.061 Uiso 1 1 calc R U
H25B H 1.184357 0.449231 0.880391 0.061 Uiso 1 1 calc R U
H25C H 1.174377 0.392572 0.994232 0.061 Uiso 1 1 calc R U
C26 C 0.46548(14) 0.23358(13) 0.85118(12) 0.0326(3) Uani 1 1 d . .
H26 H 0.444716 0.243525 0.767633 0.039 Uiso 1 1 calc R U
C27 C 0.45627(18) 0.34198(17) 0.90975(16) 0.0484(4) Uani 1 1 d . .
H27A H 0.477478 0.335267 0.992293 0.073 Uiso 1 1 calc R U
H27B H 0.354928 0.337765 0.868324 0.073 Uiso 1 1 calc R U
H27C H 0.530470 0.422756 0.906378 0.073 Uiso 1 1 calc R U
C28 C 0.34500(18) 0.10658(17) 0.8487(2) 0.0666(6) Uani 1 1 d . .
H28A H 0.352175 0.038096 0.809997 0.100 Uiso 1 1 calc R U
H28B H 0.245075 0.104465 0.804796 0.100 Uiso 1 1 calc R U
H28C H 0.360372 0.095613 0.929557 0.100 Uiso 1 1 calc R U
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 14 6 0.2110
-8 -9 8 0.3577
3 -16 1 0.3188
10 -16 -4 0.3313
13 1 -10 0.2983
-1 16 -2 0.1557
-11 9 -6 0.2249
-14 4 12 0.2067
-1 -6 16 0.4109
6 -8 12 0.4222
-11 -1 -4 0.3224
-6 7 16 0.4071
0 6 13 0.4198
5 4 10 0.4507
11 1 3 0.4629
-13 13 6 0.2043
-2 16 -3 0.1243
-1 15 -4 0.1360
-9 15 -4 0.1361
-4 15 -8 0.1484
-14 11 4 0.1896
-2 6 -15 0.2655
-9 8 -9 0.2367
-12 8 -4 0.2380
-3 -12 -3 0.3389
11 -12 -11 0.3564
-4 16 -5 0.1064
-8 16 -1 0.1369
-5 -1 -12 0.3008
-10 1 -5 0.2929
3 -4 -16 0.3639
7 -5 -17 0.3824
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
C3 N1 C1 109.01(9) .
C3 N1 C5 126.40(9) .
C1 N1 C5 123.80(9) .
C3 N2 C2 109.76(9) .
C3 N2 C17 124.35(9) .
C2 N2 C17 125.79(9) .
N3 N3 C4 113.72(11) 2_656
C2 C1 N1 108.34(9) .
C2 C1 H1 125.8 .
N1 C1 H1 125.8 .
C1 C2 N2 107.79(10) .
C1 C2 H2 126.1 .
N2 C2 H2 126.1 .
C4 C3 N2 125.46(9) .
C4 C3 N1 129.44(9) .
N2 C3 N1 105.10(8) .
C3 C4 N3 119.02(9) .
C3 C4 H4 120.5 .
N3 C4 H4 120.5 .
C10 C5 C6 122.49(11) .
C10 C5 N1 118.33(10) .
C6 C5 N1 119.18(10) .
C7 C6 C5 117.61(12) .
C7 C6 C11 120.12(12) .
C5 C6 C11 122.23(10) .
C8 C7 C6 121.06(14) .
C8 C7 H7 119.5 .
C6 C7 H7 119.5 .
C7 C8 C9 120.37(13) .
C7 C8 H8 119.8 .
C9 C8 H8 119.8 .
C8 C9 C10 121.12(14) .
C8 C9 H9 119.4 .
C10 C9 H9 119.4 .
C9 C10 C5 117.33(13) .
C9 C10 C14 120.99(13) .
C5 C10 C14 121.60(11) .
C6 C11 C12 111.83(12) .
C6 C11 C13 112.75(12) .
C12 C11 C13 109.40(12) .
C6 C11 H11 107.5 .
C12 C11 H11 107.5 .
C13 C11 H11 107.5 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C10 C14 C15 113.54(14) .
C10 C14 C16 109.70(13) .
C15 C14 C16 110.26(16) .
C10 C14 H14 107.7 .
C15 C14 H14 107.7 .
C16 C14 H14 107.7 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C22 122.59(10) .
C18 C17 N2 118.88(10) .
C22 C17 N2 118.53(10) .
C19 C18 C17 117.43(11) .
C19 C18 C23 120.66(11) .
C17 C18 C23 121.90(10) .
C20 C19 C18 120.86(12) .
C20 C19 H19 119.6 .
C18 C19 H19 119.6 .
C21 C20 C19 120.68(12) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
C20 C21 C22 120.79(12) .
C20 C21 H21 119.6 .
C22 C21 H21 119.6 .
C21 C22 C17 117.56(11) .
C21 C22 C26 121.15(11) .
C17 C22 C26 121.28(11) .
C18 C23 C24 111.07(12) .
C18 C23 C25 112.00(11) .
C24 C23 C25 109.87(11) .
C18 C23 H23 107.9 .
C24 C23 H23 107.9 .
C25 C23 H23 107.9 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C22 C26 C27 111.33(11) .
C22 C26 C28 111.63(12) .
C27 C26 C28 110.71(14) .
C22 C26 H26 107.7 .
C27 C26 H26 107.7 .
C28 C26 H26 107.7 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C3 1.3861(13) .
N1 C1 1.4022(14) .
N1 C5 1.4323(14) .
N2 C3 1.3857(13) .
N2 C2 1.3940(13) .
N2 C17 1.4271(13) .
N3 N3 1.2907(16) 2_656
N3 C4 1.3703(14) .
C1 C2 1.3332(16) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.3692(14) .
C4 H4 0.9500 .
C5 C10 1.3956(17) .
C5 C6 1.4009(16) .
C6 C7 1.3931(17) .
C6 C11 1.5142(19) .
C7 C8 1.371(2) .
C7 H7 0.9500 .
C8 C9 1.382(3) .
C8 H8 0.9500 .
C9 C10 1.3949(19) .
C9 H9 0.9500 .
C10 C14 1.5163(19) .
C11 C12 1.523(2) .
C11 C13 1.5333(19) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.519(2) .
C14 C16 1.524(2) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.4000(15) .
C17 C22 1.4029(16) .
C18 C19 1.3949(17) .
C18 C23 1.5165(17) .
C19 C20 1.382(2) .
C19 H19 0.9500 .
C20 C21 1.381(2) .
C20 H20 0.9500 .
C21 C22 1.3923(17) .
C21 H21 0.9500 .
C22 C26 1.5202(17) .
C23 C24 1.526(2) .
C23 C25 1.5299(19) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.521(2) .
C26 C28 1.526(2) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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
C3 N1 C1 C2 -0.10(13) .
C5 N1 C1 C2 170.32(10) .
N1 C1 C2 N2 -0.17(13) .
C3 N2 C2 C1 0.37(13) .
C17 N2 C2 C1 -176.20(10) .
C2 N2 C3 C4 179.48(10) .
C17 N2 C3 C4 -3.89(17) .
C2 N2 C3 N1 -0.42(12) .
C17 N2 C3 N1 176.21(9) .
C1 N1 C3 C4 -179.58(11) .
C5 N1 C3 C4 10.31(18) .
C1 N1 C3 N2 0.32(11) .
C5 N1 C3 N2 -169.79(10) .
N2 C3 C4 N3 -175.82(10) .
N1 C3 C4 N3 4.06(17) .
N3 N3 C4 C3 -178.78(11) 2_656
C3 N1 C5 C10 -106.22(13) .
C1 N1 C5 C10 85.05(13) .
C3 N1 C5 C6 74.36(14) .
C1 N1 C5 C6 -94.36(13) .
C10 C5 C6 C7 1.27(17) .
N1 C5 C6 C7 -179.33(10) .
C10 C5 C6 C11 179.02(11) .
N1 C5 C6 C11 -1.58(16) .
C5 C6 C7 C8 -0.5(2) .
C11 C6 C7 C8 -178.26(14) .
C6 C7 C8 C9 -0.8(2) .
C7 C8 C9 C10 1.3(3) .
C8 C9 C10 C5 -0.5(2) .
C8 C9 C10 C14 176.12(15) .
C6 C5 C10 C9 -0.79(18) .
N1 C5 C10 C9 179.81(11) .
C6 C5 C10 C14 -177.40(11) .
N1 C5 C10 C14 3.20(17) .
C7 C6 C11 C12 68.43(16) .
C5 C6 C11 C12 -109.27(14) .
C7 C6 C11 C13 -55.35(16) .
C5 C6 C11 C13 126.96(13) .
C9 C10 C14 C15 39.6(2) .
C5 C10 C14 C15 -143.94(15) .
C9 C10 C14 C16 -84.29(19) .
C5 C10 C14 C16 92.20(18) .
C3 N2 C17 C18 88.31(13) .
C2 N2 C17 C18 -95.60(14) .
C3 N2 C17 C22 -91.91(13) .
C2 N2 C17 C22 84.18(14) .
C22 C17 C18 C19 -2.98(17) .
N2 C17 C18 C19 176.79(10) .
C22 C17 C18 C23 176.32(11) .
N2 C17 C18 C23 -3.91(16) .
C17 C18 C19 C20 0.64(19) .
C23 C18 C19 C20 -178.67(12) .
C18 C19 C20 C21 1.5(2) .
C19 C20 C21 C22 -1.3(2) .
C20 C21 C22 C17 -0.9(2) .
C20 C21 C22 C26 179.87(13) .
C18 C17 C22 C21 3.13(17) .
N2 C17 C22 C21 -176.65(11) .
C18 C17 C22 C26 -177.66(11) .
N2 C17 C22 C26 2.56(16) .
C19 C18 C23 C24 68.73(16) .
C17 C18 C23 C24 -110.55(14) .
C19 C18 C23 C25 -54.53(16) .
C17 C18 C23 C25 126.19(13) .
C21 C22 C26 C27 74.56(17) .
C17 C22 C26 C27 -104.63(14) .
C21 C22 C26 C28 -49.72(19) .
C17 C22 C26 C28 131.09(15) .
