#------------------------------------------------------------------------------
#$Date: 2019-11-02 08:02:34 +0200 (Sat, 02 Nov 2019) $
#$Revision: 221033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/78/4127870.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_4127870
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, I'
_chemical_formula_sum            'C56 H74 I N6'
_chemical_formula_weight         958.11
_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                105.338(2)
_cell_angle_beta                 96.220(3)
_cell_angle_gamma                107.663(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2031(4)
_cell_length_b                   16.0891(5)
_cell_length_c                   19.0062(5)
_cell_measurement_reflns_used    11932
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      32.4180
_cell_measurement_theta_min      2.7660
_cell_volume                     3356.1(2)
_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 4.1.0 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.884
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -7.00  77.00   1.00   50.00    --   19.91  77.00 -30.00   84
  2  ω    -56.00  51.00   1.00   50.00    --   19.91 -77.00-150.00  107
  3  ω   -107.00 -64.00   1.00   50.00    --  -20.22 178.00  30.00   43
  4  ω    -43.00   9.00   1.00   50.00    --  -20.22 -77.00   0.00   52
  5  ω    -81.00  30.00   1.00   50.00    --  -20.22   0.00   0.00  111
;
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40640
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.956
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.534
_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            'metallic dark green'
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_description       plate
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         22264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0525
_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)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14349
_reflns_number_total             22264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10660_si_007.cif
_cod_data_source_block           pv30b
_cod_original_cell_volume        3356.06(18)
_cod_database_code               4127870
_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   0.844
_shelx_estimated_absorpt_t_max   0.958
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
I1 I 0.42902(2) 0.36050(2) 0.23506(2) 0.04361(6) Uani 1 1 d . .
N1 N 0.75104(13) 0.45745(10) 0.08669(8) 0.0192(3) Uani 1 1 d . .
N2 N 0.81207(13) 0.36149(10) 0.12715(8) 0.0202(3) Uani 1 1 d . .
N3 N 0.95163(13) 0.49578(10) 0.01409(8) 0.0196(3) Uani 1 1 d . .
C1 C 0.83554(15) 0.41917(11) 0.08522(10) 0.0178(3) Uani 1 1 d . .
C2 C 0.71238(17) 0.36411(12) 0.15466(11) 0.0244(4) Uani 1 1 d . .
H2 H 0.677375 0.330437 0.185537 0.029 Uiso 1 1 calc R U
C3 C 0.67419(17) 0.42323(13) 0.12956(10) 0.0251(4) Uani 1 1 d . .
H3 H 0.606992 0.438783 0.139331 0.030 Uiso 1 1 calc R U
C4 C 0.93348(16) 0.43483(12) 0.05081(10) 0.0219(4) Uani 1 1 d . .
H4 H 0.985855 0.402064 0.053911 0.026 Uiso 1 1 calc R U
C5 C 0.74176(16) 0.52214(13) 0.04802(10) 0.0216(4) Uani 1 1 d . .
C6 C 0.80515(17) 0.61530(13) 0.08342(11) 0.0257(4) Uani 1 1 d . .
C7 C 0.8029(2) 0.67485(14) 0.04237(13) 0.0342(5) Uani 1 1 d . .
H7 H 0.844660 0.738812 0.064631 0.041 Uiso 1 1 calc R U
C8 C 0.7408(2) 0.64225(15) -0.03023(13) 0.0379(5) Uani 1 1 d . .
H8 H 0.741819 0.683889 -0.057675 0.045 Uiso 1 1 calc R U
C9 C 0.6773(2) 0.54995(15) -0.06354(12) 0.0351(5) Uani 1 1 d . .
H9 H 0.633858 0.528960 -0.113267 0.042 Uiso 1 1 calc R U
C10 C 0.67638(17) 0.48695(13) -0.02479(11) 0.0251(4) Uani 1 1 d . .
C11 C 0.87724(19) 0.65128(14) 0.16235(12) 0.0322(5) Uani 1 1 d . .
H11 H 0.872640 0.597498 0.180337 0.039 Uiso 1 1 calc R U
C12 C 0.8276(2) 0.71373(19) 0.21452(14) 0.0496(6) Uani 1 1 d . .
H12A H 0.819883 0.761791 0.193723 0.074 Uiso 1 1 calc R U
H12B H 0.880722 0.742118 0.263492 0.074 Uiso 1 1 calc R U
H12C H 0.750188 0.677354 0.219804 0.074 Uiso 1 1 calc R U
C13 C 1.0059(2) 0.7018(2) 0.16465(17) 0.0606(8) Uani 1 1 d . .
H13A H 1.034252 0.663309 0.127233 0.091 Uiso 1 1 calc R U
H13B H 1.052438 0.715283 0.214270 0.091 Uiso 1 1 calc R U
H13C H 1.013714 0.759460 0.153936 0.091 Uiso 1 1 calc R U
C14 C 0.61260(19) 0.38529(14) -0.06306(11) 0.0304(4) Uani 1 1 d . .
H14 H 0.611134 0.353699 -0.024206 0.037 Uiso 1 1 calc R U
C15 C 0.6785(2) 0.34669(17) -0.11995(15) 0.0469(6) Uani 1 1 d . .
H15A H 0.680228 0.375927 -0.159171 0.070 Uiso 1 1 calc R U
H15B H 0.638436 0.280202 -0.142095 0.070 Uiso 1 1 calc R U
H15C H 0.759092 0.359203 -0.095033 0.070 Uiso 1 1 calc R U
C16 C 0.4854(2) 0.36402(18) -0.10026(15) 0.0476(6) Uani 1 1 d . .
H16A H 0.443272 0.386510 -0.062707 0.071 Uiso 1 1 calc R U
H16B H 0.447112 0.297483 -0.123339 0.071 Uiso 1 1 calc R U
H16C H 0.484293 0.394440 -0.138575 0.071 Uiso 1 1 calc R U
C17 C 0.88511(17) 0.30916(12) 0.14005(10) 0.0223(4) Uani 1 1 d . .
C18 C 0.98989(18) 0.35457(13) 0.19273(11) 0.0287(4) Uani 1 1 d . .
C19 C 1.0629(2) 0.30411(17) 0.20118(13) 0.0395(5) Uani 1 1 d . .
H19 H 1.136435 0.332972 0.235255 0.047 Uiso 1 1 calc R U
C20 C 1.0280(2) 0.21179(17) 0.15980(13) 0.0406(6) Uani 1 1 d . .
H20 H 1.076788 0.177446 0.167315 0.049 Uiso 1 1 calc R U
C21 C 0.9245(2) 0.16965(16) 0.10839(13) 0.0395(5) Uani 1 1 d . .
H21 H 0.902512 0.106403 0.080973 0.047 Uiso 1 1 calc R U
C22 C 0.85079(19) 0.21759(13) 0.09544(11) 0.0292(4) Uani 1 1 d . .
C23 C 1.0237(2) 0.45444(15) 0.23917(14) 0.0412(6) Uani 1 1 d . .
H23 H 0.978726 0.483448 0.212366 0.049 Uiso 1 1 calc R U
C24 C 1.1540(3) 0.5076(2) 0.2496(2) 0.0867(12) Uani 1 1 d . .
H24A H 1.200147 0.480747 0.276163 0.130 Uiso 1 1 calc R U
H24B H 1.171255 0.571943 0.278577 0.130 Uiso 1 1 calc R U
H24C H 1.174511 0.504362 0.200725 0.130 Uiso 1 1 calc R U
C25 C 0.9876(3) 0.45983(19) 0.31378(16) 0.0675(9) Uani 1 1 d . .
H25A H 0.902961 0.427030 0.305510 0.101 Uiso 1 1 calc R U
H25B H 1.006094 0.524323 0.342829 0.101 Uiso 1 1 calc R U
H25C H 1.030465 0.431601 0.341151 0.101 Uiso 1 1 calc R U
C26 C 0.7441(2) 0.17473(15) 0.03308(14) 0.0445(6) Uani 1 1 d . .
H26 H 0.695384 0.214992 0.042222 0.053 Uiso 1 1 calc R U
C27 C 0.6680(3) 0.0808(2) 0.03003(19) 0.0704(9) Uani 1 1 d . .
H27A H 0.712598 0.038948 0.021004 0.106 Uiso 1 1 calc R U
H27B H 0.598925 0.058364 -0.010440 0.106 Uiso 1 1 calc R U
H27C H 0.642626 0.083557 0.077526 0.106 Uiso 1 1 calc R U
C28 C 0.7783(4) 0.1744(3) -0.04056(18) 0.1016(16) Uani 1 1 d . .
H28A H 0.825494 0.236985 -0.037716 0.152 Uiso 1 1 calc R U
H28B H 0.707326 0.152021 -0.079588 0.152 Uiso 1 1 calc R U
H28C H 0.824404 0.134071 -0.052397 0.152 Uiso 1 1 calc R U
N4 N 0.41177(15) 0.18222(11) 0.46903(9) 0.0275(4) Uani 1 1 d . .
N5 N 0.53612(15) 0.19935(11) 0.39580(9) 0.0254(3) Uani 1 1 d . .
N6 N 0.47899(15) 0.03271(10) 0.49678(9) 0.0262(3) Uani 1 1 d . .
C29 C 0.49332(17) 0.14911(13) 0.44086(10) 0.0243(4) Uani 1 1 d . .
C30 C 0.4804(2) 0.26262(14) 0.39622(12) 0.0335(5) Uani 1 1 d . .
H30 H 0.493462 0.305313 0.369067 0.040 Uiso 1 1 calc R U
C31 C 0.40491(19) 0.25253(15) 0.44193(13) 0.0343(5) Uani 1 1 d . .
H31 H 0.355314 0.287514 0.453683 0.041 Uiso 1 1 calc R U
C32 C 0.52811(18) 0.07771(13) 0.45230(11) 0.0270(4) Uani 1 1 d . .
H32 H 0.586502 0.061431 0.428429 0.032 Uiso 1 1 calc R U
C33 C 0.34292(18) 0.15062(15) 0.52020(12) 0.0312(4) Uani 1 1 d . .
C34 C 0.3874(2) 0.19449(16) 0.59612(13) 0.0366(5) Uani 1 1 d . .
C35 C 0.3176(2) 0.1631(2) 0.64376(15) 0.0534(7) Uani 1 1 d . .
H35 H 0.343696 0.191601 0.696100 0.064 Uiso 1 1 calc R U
C36 C 0.2129(3) 0.0926(2) 0.61681(18) 0.0688(9) Uani 1 1 d . .
H36 H 0.166776 0.073252 0.650553 0.083 Uiso 1 1 calc R U
C37 C 0.1730(2) 0.0489(2) 0.54155(17) 0.0643(9) Uani 1 1 d . .
H37 H 0.100657 -0.001138 0.524144 0.077 Uiso 1 1 calc R U
C38 C 0.2369(2) 0.07685(18) 0.49025(14) 0.0445(6) Uani 1 1 d . .
C39 C 0.5070(2) 0.26716(16) 0.62652(13) 0.0404(5) Uani 1 1 d . .
H39 H 0.540219 0.280418 0.583218 0.048 Uiso 1 1 calc R U
C40 C 0.5023(3) 0.35722(19) 0.67697(18) 0.0657(8) Uani 1 1 d . .
H40A H 0.458105 0.382839 0.647745 0.098 Uiso 1 1 calc R U
H40B H 0.582398 0.401145 0.697824 0.098 Uiso 1 1 calc R U
H40C H 0.463449 0.345273 0.717585 0.098 Uiso 1 1 calc R U
C41 C 0.5889(2) 0.23207(18) 0.66737(17) 0.0556(7) Uani 1 1 d . .
H41A H 0.559124 0.219397 0.710711 0.083 Uiso 1 1 calc R U
H41B H 0.667743 0.278747 0.683988 0.083 Uiso 1 1 calc R U
H41C H 0.592305 0.175533 0.633673 0.083 Uiso 1 1 calc R U
C42 C 0.1960(2) 0.0295(2) 0.40700(16) 0.0581(8) Uani 1 1 d . .
H42 H 0.266292 0.043967 0.383731 0.070 Uiso 1 1 calc R U
C43 C 0.1432(4) -0.0747(2) 0.3872(2) 0.1001(14) Uani 1 1 d . .
H43A H 0.202322 -0.098058 0.405410 0.150 Uiso 1 1 calc R U
H43B H 0.118074 -0.102156 0.332970 0.150 Uiso 1 1 calc R U
H43C H 0.075326 -0.090820 0.410539 0.150 Uiso 1 1 calc R U
C44 C 0.1099(3) 0.0666(3) 0.3747(2) 0.0829(11) Uani 1 1 d . .
H44A H 0.043721 0.059252 0.400340 0.124 Uiso 1 1 calc R U
H44B H 0.080822 0.032851 0.321439 0.124 Uiso 1 1 calc R U
H44C H 0.149027 0.131957 0.381369 0.124 Uiso 1 1 calc R U
C45 C 0.62790(19) 0.18943(13) 0.35635(11) 0.0299(4) Uani 1 1 d . .
C46 C 0.7431(2) 0.24558(15) 0.39086(13) 0.0378(5) Uani 1 1 d . .
C47 C 0.8304(2) 0.23440(18) 0.35154(16) 0.0505(7) Uani 1 1 d . .
H47 H 0.910086 0.271706 0.372942 0.061 Uiso 1 1 calc R U
C48 C 0.8025(3) 0.16954(19) 0.28157(17) 0.0585(8) Uani 1 1 d . .
H48 H 0.862931 0.162385 0.255536 0.070 Uiso 1 1 calc R U
C49 C 0.6880(3) 0.11596(18) 0.25014(15) 0.0575(8) Uani 1 1 d . .
H49 H 0.670125 0.072127 0.202064 0.069 Uiso 1 1 calc R U
C50 C 0.5972(2) 0.12370(16) 0.28632(13) 0.0450(6) Uani 1 1 d . .
C51 C 0.7736(2) 0.31344(19) 0.46799(14) 0.0511(7) Uani 1 1 d . .
H51 H 0.700783 0.326349 0.478395 0.061 Uiso 1 1 calc R U
C52 C 0.8109(3) 0.2731(2) 0.52601(17) 0.0747(10) Uani 1 1 d . .
H52A H 0.748371 0.215868 0.522077 0.112 Uiso 1 1 calc R U
H52B H 0.825736 0.316961 0.575853 0.112 Uiso 1 1 calc R U
H52C H 0.882841 0.260278 0.517620 0.112 Uiso 1 1 calc R U
C53 C 0.8682(2) 0.40518(18) 0.47585(16) 0.0525(7) Uani 1 1 d . .
H53A H 0.943744 0.396227 0.472943 0.079 Uiso 1 1 calc R U
H53B H 0.875007 0.449741 0.524059 0.079 Uiso 1 1 calc R U
H53C H 0.846487 0.428275 0.435585 0.079 Uiso 1 1 calc R U
C54 C 0.4709(3) 0.0632(2) 0.25114(16) 0.0667(9) Uani 1 1 d . .
H54 H 0.421806 0.078383 0.288061 0.080 Uiso 1 1 calc R U
C55 C 0.4269(4) 0.0825(2) 0.1814(2) 0.0868(12) Uani 1 1 d . .
H55A H 0.439008 0.148194 0.193160 0.130 Uiso 1 1 calc R U
H55B H 0.342888 0.046883 0.163097 0.130 Uiso 1 1 calc R U
H55C H 0.470237 0.065010 0.142894 0.130 Uiso 1 1 calc R U
C56 C 0.4535(4) -0.0380(2) 0.2345(2) 0.1063(16) Uani 1 1 d . .
H56A H 0.493401 -0.056795 0.194338 0.159 Uiso 1 1 calc R U
H56B H 0.369318 -0.074114 0.219151 0.159 Uiso 1 1 calc R U
H56C H 0.486402 -0.048544 0.279386 0.159 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'
I I -0.4742 1.8119 '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
-12 -7 19 0.1408
16 -12 4 0.0476
2 16 -23 0.1740
-11 -10 15 0.1388
2 12 16 0.0216
3 12 14 0.0216
-3 -12 -13 0.0605
2 -21 0 0.1136
10 -14 -14 0.0877
-17 12 -3 0.0487
2 -6 -23 0.1079
1 8 19 0.0376
-16 13 -2 0.0419
13 -18 -4 0.0441
-4 -18 17 0.1495
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
C1 N1 C3 109.23(14) . .
C1 N1 C5 124.73(14) . .
C3 N1 C5 126.03(15) . .
C1 N2 C2 109.45(15) . .
C1 N2 C17 122.89(14) . .
C2 N2 C17 127.64(14) . .
C4 N3 N3 112.41(18) . 2_765
N1 C1 N2 106.52(14) . .
N1 C1 C4 129.45(15) . .
N2 C1 C4 123.99(16) . .
C3 C2 N2 107.25(15) . .
C2 C3 N1 107.54(16) . .
N3 C4 C1 119.32(16) . .
C10 C5 C6 123.62(17) . .
C10 C5 N1 117.80(16) . .
C6 C5 N1 118.42(17) . .
C7 C6 C5 117.1(2) . .
C7 C6 C11 120.53(18) . .
C5 C6 C11 122.35(17) . .
C8 C7 C6 120.9(2) . .
C7 C8 C9 120.89(19) . .
C8 C9 C10 120.7(2) . .
C5 C10 C9 116.87(19) . .
C5 C10 C14 122.63(17) . .
C9 C10 C14 120.40(19) . .
C6 C11 C13 111.2(2) . .
C6 C11 C12 110.91(19) . .
C13 C11 C12 110.4(2) . .
C10 C14 C15 110.61(17) . .
C10 C14 C16 112.30(18) . .
C15 C14 C16 110.39(19) . .
C18 C17 C22 123.69(18) . .
C18 C17 N2 118.03(16) . .
C22 C17 N2 118.13(18) . .
C17 C18 C19 117.17(19) . .
C17 C18 C23 121.63(18) . .
C19 C18 C23 121.2(2) . .
C20 C19 C18 120.1(2) . .
C21 C20 C19 121.0(2) . .
C20 C21 C22 121.3(2) . .
C21 C22 C17 116.6(2) . .
C21 C22 C26 121.49(19) . .
C17 C22 C26 121.76(18) . .
C18 C23 C25 109.50(19) . .
C18 C23 C24 112.4(2) . .
C25 C23 C24 111.1(3) . .
C27 C26 C28 111.0(2) . .
C27 C26 C22 114.0(2) . .
C28 C26 C22 110.8(2) . .
C29 N4 C31 109.50(16) . .
C29 N4 C33 126.08(17) . .
C31 N4 C33 124.41(18) . .
C29 N5 C30 109.53(16) . .
C29 N5 C45 124.71(16) . .
C30 N5 C45 125.73(16) . .
N6 N6 C32 113.3(2) 2_656 .
N4 C29 N5 105.77(16) . .
N4 C29 C32 129.26(17) . .
N5 C29 C32 124.97(17) . .
C31 C30 N5 107.31(18) . .
C30 C31 N4 107.89(19) . .
N6 C32 C29 119.62(18) . .
C34 C33 C38 124.2(2) . .
C34 C33 N4 117.82(19) . .
C38 C33 N4 117.95(19) . .
C33 C34 C35 116.2(2) . .
C33 C34 C39 122.77(19) . .
C35 C34 C39 120.9(2) . .
C36 C35 C34 121.4(3) . .
C35 C36 C37 121.0(2) . .
C36 C37 C38 121.2(3) . .
C37 C38 C33 116.0(2) . .
C37 C38 C42 122.5(2) . .
C33 C38 C42 121.5(2) . .
C34 C39 C41 110.5(2) . .
C34 C39 C40 112.4(2) . .
C41 C39 C40 110.9(2) . .
C44 C42 C38 110.5(3) . .
C44 C42 C43 110.6(3) . .
C38 C42 C43 112.5(3) . .
C50 C45 C46 123.5(2) . .
C50 C45 N5 118.5(2) . .
C46 C45 N5 118.04(18) . .
C45 C46 C47 116.9(2) . .
C45 C46 C51 122.06(19) . .
C47 C46 C51 121.0(2) . .
C48 C47 C46 120.9(3) . .
C49 C48 C47 119.9(2) . .
C48 C49 C50 121.9(2) . .
C49 C50 C45 116.8(2) . .
C49 C50 C54 121.4(2) . .
C45 C50 C54 121.8(2) . .
C46 C51 C52 110.9(2) . .
C46 C51 C53 113.1(2) . .
C52 C51 C53 110.0(2) . .
C50 C54 C56 112.0(3) . .
C50 C54 C55 111.8(3) . .
C56 C54 C55 110.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.351(2) .
N1 C3 1.391(2) .
N1 C5 1.447(2) .
N2 C1 1.363(2) .
N2 C2 1.383(2) .
N2 C17 1.442(2) .
N3 C4 1.327(2) .
N3 N3 1.333(3) 2_765
C1 C4 1.412(2) .
C2 C3 1.346(3) .
C5 C10 1.394(3) .
C5 C6 1.396(3) .
C6 C7 1.391(3) .
C6 C11 1.518(3) .
C7 C8 1.379(3) .
C8 C9 1.380(3) .
C9 C10 1.400(3) .
C10 C14 1.512(3) .
C11 C13 1.523(3) .
C11 C12 1.527(3) .
C14 C15 1.529(3) .
C14 C16 1.529(3) .
C17 C18 1.393(3) .
C17 C22 1.397(3) .
C18 C19 1.398(3) .
C18 C23 1.516(3) .
C19 C20 1.390(3) .
C20 C21 1.368(3) .
C21 C22 1.392(3) .
C22 C26 1.504(3) .
C23 C25 1.519(4) .
C23 C24 1.521(4) .
C26 C27 1.497(4) .
C26 C28 1.502(4) .
N4 C29 1.359(3) .
N4 C31 1.381(3) .
N4 C33 1.446(2) .
N5 C29 1.366(2) .
N5 C30 1.384(3) .
N5 C45 1.438(2) .
N6 N6 1.330(3) 2_656
N6 C32 1.330(2) .
C29 C32 1.398(3) .
C30 C31 1.337(3) .
C33 C34 1.391(3) .
C33 C38 1.399(3) .
C34 C35 1.396(3) .
C34 C39 1.501(3) .
C35 C36 1.361(4) .
C36 C37 1.374(4) .
C37 C38 1.394(3) .
C38 C42 1.514(4) .
C39 C41 1.525(4) .
C39 C40 1.533(3) .
C42 C44 1.508(5) .
C42 C43 1.525(4) .
C45 C50 1.392(3) .
C45 C46 1.393(3) .
C46 C47 1.394(3) .
C46 C51 1.506(3) .
C47 C48 1.388(4) .
C48 C49 1.367(4) .
C49 C50 1.385(4) .
C50 C54 1.514(4) .
C51 C52 1.515(4) .
C51 C53 1.532(3) .
C54 C56 1.517(5) .
C54 C55 1.519(5) .
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 N2 -0.2(2) .
C5 N1 C1 N2 -178.90(16) .
C3 N1 C1 C4 -178.02(19) .
C5 N1 C1 C4 3.3(3) .
C2 N2 C1 N1 0.0(2) .
C17 N2 C1 N1 -178.71(16) .
C2 N2 C1 C4 178.01(17) .
C17 N2 C1 C4 -0.7(3) .
C1 N2 C2 C3 0.1(2) .
C17 N2 C2 C3 178.82(18) .
N2 C2 C3 N1 -0.3(2) .
C1 N1 C3 C2 0.3(2) .
C5 N1 C3 C2 178.98(17) .
N3 N3 C4 C1 178.84(19) 2_765
N1 C1 C4 N3 0.7(3) .
N2 C1 C4 N3 -176.74(17) .
C1 N1 C5 C10 89.3(2) .
C3 N1 C5 C10 -89.2(2) .
C1 N1 C5 C6 -86.2(2) .
C3 N1 C5 C6 95.3(2) .
C10 C5 C6 C7 -0.9(3) .
N1 C5 C6 C7 174.38(16) .
C10 C5 C6 C11 -178.92(17) .
N1 C5 C6 C11 -3.7(3) .
C5 C6 C7 C8 -0.3(3) .
C11 C6 C7 C8 177.8(2) .
C6 C7 C8 C9 1.4(3) .
C7 C8 C9 C10 -1.3(3) .
C6 C5 C10 C9 0.9(3) .
N1 C5 C10 C9 -174.32(16) .
C6 C5 C10 C14 177.34(17) .
N1 C5 C10 C14 2.1(3) .
C8 C9 C10 C5 0.1(3) .
C8 C9 C10 C14 -176.3(2) .
C7 C6 C11 C13 -56.8(3) .
C5 C6 C11 C13 121.2(2) .
C7 C6 C11 C12 66.4(3) .
C5 C6 C11 C12 -115.6(2) .
C5 C10 C14 C15 -104.7(2) .
C9 C10 C14 C15 71.5(2) .
C5 C10 C14 C16 131.5(2) .
C9 C10 C14 C16 -52.3(3) .
C1 N2 C17 C18 77.9(2) .
C2 N2 C17 C18 -100.6(2) .
C1 N2 C17 C22 -97.8(2) .
C2 N2 C17 C22 83.7(2) .
C22 C17 C18 C19 -0.8(3) .
N2 C17 C18 C19 -176.19(16) .
C22 C17 C18 C23 179.29(19) .
N2 C17 C18 C23 3.9(3) .
C17 C18 C19 C20 -2.2(3) .
C23 C18 C19 C20 177.8(2) .
C18 C19 C20 C21 2.4(3) .
C19 C20 C21 C22 0.3(3) .
C20 C21 C22 C17 -3.1(3) .
C20 C21 C22 C26 172.9(2) .
C18 C17 C22 C21 3.4(3) .
N2 C17 C22 C21 178.75(16) .
C18 C17 C22 C26 -172.57(19) .
N2 C17 C22 C26 2.8(3) .
C17 C18 C23 C25 95.7(2) .
C19 C18 C23 C25 -84.3(3) .
C17 C18 C23 C24 -140.3(2) .
C19 C18 C23 C24 39.8(3) .
C21 C22 C26 C27 48.7(3) .
C17 C22 C26 C27 -135.6(2) .
C21 C22 C26 C28 -77.4(3) .
C17 C22 C26 C28 98.3(3) .
C31 N4 C29 N5 -0.3(2) .
C33 N4 C29 N5 -179.64(18) .
C31 N4 C29 C32 -179.1(2) .
C33 N4 C29 C32 1.6(3) .
C30 N5 C29 N4 -0.3(2) .
C45 N5 C29 N4 177.74(17) .
C30 N5 C29 C32 178.59(19) .
C45 N5 C29 C32 -3.4(3) .
C29 N5 C30 C31 0.8(2) .
C45 N5 C30 C31 -177.18(19) .
N5 C30 C31 N4 -1.0(2) .
C29 N4 C31 C30 0.9(2) .
C33 N4 C31 C30 -179.84(19) .
N6 N6 C32 C29 -179.4(2) 2_656
N4 C29 C32 N6 -0.5(3) .
N5 C29 C32 N6 -179.08(18) .
C29 N4 C33 C34 91.5(3) .
C31 N4 C33 C34 -87.7(3) .
C29 N4 C33 C38 -87.4(3) .
C31 N4 C33 C38 93.4(3) .
C38 C33 C34 C35 -2.2(4) .
N4 C33 C34 C35 179.0(2) .
C38 C33 C34 C39 173.7(2) .
N4 C33 C34 C39 -5.0(3) .
C33 C34 C35 C36 1.0(4) .
C39 C34 C35 C36 -175.1(3) .
C34 C35 C36 C37 0.8(5) .
C35 C36 C37 C38 -1.6(5) .
C36 C37 C38 C33 0.4(5) .
C36 C37 C38 C42 179.3(3) .
C34 C33 C38 C37 1.5(4) .
N4 C33 C38 C37 -179.7(2) .
C34 C33 C38 C42 -177.3(2) .
N4 C33 C38 C42 1.5(4) .
C33 C34 C39 C41 -111.4(3) .
C35 C34 C39 C41 64.4(3) .
C33 C34 C39 C40 124.1(3) .
C35 C34 C39 C40 -60.1(3) .
C37 C38 C42 C44 83.8(4) .
C33 C38 C42 C44 -97.4(3) .
C37 C38 C42 C43 -40.3(4) .
C33 C38 C42 C43 138.5(3) .
C29 N5 C45 C50 86.6(3) .
C30 N5 C45 C50 -95.7(3) .
C29 N5 C45 C46 -92.6(2) .
C30 N5 C45 C46 85.1(3) .
C50 C45 C46 C47 0.6(3) .
N5 C45 C46 C47 179.8(2) .
C50 C45 C46 C51 -177.5(2) .
N5 C45 C46 C51 1.6(3) .
C45 C46 C47 C48 -0.5(4) .
C51 C46 C47 C48 177.7(3) .
C46 C47 C48 C49 0.4(4) .
C47 C48 C49 C50 -0.4(4) .
C48 C49 C50 C45 0.5(4) .
C48 C49 C50 C54 -179.4(3) .
C46 C45 C50 C49 -0.6(4) .
N5 C45 C50 C49 -179.8(2) .
C46 C45 C50 C54 179.3(2) .
N5 C45 C50 C54 0.1(3) .
C45 C46 C51 C52 96.1(3) .
C47 C46 C51 C52 -82.0(3) .
C45 C46 C51 C53 -139.7(2) .
C47 C46 C51 C53 42.2(4) .
C49 C50 C54 C56 59.3(4) .
C45 C50 C54 C56 -120.6(3) .
C49 C50 C54 C55 -65.5(4) .
C45 C50 C54 C55 114.6(3) .
