#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572056.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_1572056
loop_
_publ_author_name
'Zhou, Yu-Qiang'
'He, Kui-Cheng'
'Zheng, Wei-Hao'
'Lv, Jing-Fang'
'He, Shi-Mei'
'Yu, Ning'
'Yang, Yun-Bo'
'Liu, Lv-Yan'
'Jiang, Kun'
'Wei, Ye'
_publ_section_title
;
 1,5-Hydrogen atom transfer of α-iminyl radical cations: a new
 platform for relay annulation for pyridine derivatives and axially chiral
 heterobiaryls.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7502
_journal_page_last               7514
_journal_paper_doi               10.1039/d4sc01858c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C21 H19 N'
_chemical_formula_sum            'C21 H19 N'
_chemical_formula_weight         285.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.672(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2995(4)
_cell_length_b                   25.7122(17)
_cell_length_c                   12.4585(16)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    290.19(10)
_cell_measurement_theta_max      71.6550
_cell_measurement_theta_min      3.6400
_cell_volume                     3191.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.19(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  36.00   1.00    1.00    --  -35.72  19.00  30.00  101
  2  ω    -52.00  32.00   1.00    1.00    --  -35.72  57.00  90.00   84
  3  ω   -103.00 -19.00   1.00    1.00    --  -35.72 -57.00-150.00   84
  4  ω    -33.00  55.00   1.00    1.00    --   35.72 -38.00  60.00   88
  5  ω     24.00  90.00   1.00    1.00    --   35.72-126.00  30.00   66
  6  ω      1.00  75.00   1.00    1.00    --   35.72 -99.00 -30.00   74
  7  ω     39.00 110.00   1.00    1.17    --  107.97 -95.00 -90.00   71
  8  ω    101.00 178.00   1.00    1.17    --  107.97 112.00 -30.00   77
  9  ω     38.00 129.00   1.00    1.17    --  107.97 -30.00-150.00   91
 10  ω     38.00 112.00   1.00    1.17    --  107.97-112.00  30.00   74
 11  ω     87.00 178.00   1.00    1.17    --  107.97  30.00 -60.00   91
 12  ω     38.00 129.00   1.00    1.17    --  107.97 -30.00 120.00   91
 13  ω     81.00 176.00   1.00    1.17    --  107.97  77.00-150.00   95
 14  ω     40.00 125.00   1.00    1.17    --  107.97 -45.00  60.00   85
 15  ω     40.00 135.00   1.00    1.17    --  107.97 -77.00 -60.00   95
 16  ω   -103.00  -9.00   1.00    1.00    --  -35.72 -77.00 120.00   94
 17  ω   -103.00 -19.00   1.00    1.00    --  -35.72 -57.00 -60.00   84
 18  ω   -103.00 -19.00   1.00    1.00    --  -35.72 -57.00  30.00   84
 19  ω    -32.00  52.00   1.00    1.00    --   35.72 -57.00-180.00   84
 20  ω     24.00  90.00   1.00    1.00    --   35.72-126.00-180.00   66
 21  ω     70.00 178.00   1.00    1.17    --  107.97  15.00  60.00  108
 22  ω     70.00 178.00   1.00    1.17    --  107.97  15.00-180.00  108
 23  ω     91.00 176.00   1.00    1.17    --  107.97  45.00 -30.00   85
 24  ω     91.00 176.00   1.00    1.17    --  107.97  45.00  90.00   85
 25  ω     39.00 110.00   1.00    1.17    --  107.97 -95.00 120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0072829000
_diffrn_orient_matrix_UB_12      -0.1218067000
_diffrn_orient_matrix_UB_13      0.0055524000
_diffrn_orient_matrix_UB_21      -0.0072283000
_diffrn_orient_matrix_UB_22      0.0099885000
_diffrn_orient_matrix_UB_23      0.0596260000
_diffrn_orient_matrix_UB_31      -0.1542827000
_diffrn_orient_matrix_UB_32      0.0377573000
_diffrn_orient_matrix_UB_33      -0.0030933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30577
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.748
_diffrn_reflns_theta_min         4.051
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0428
_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)+(0.0584P)²+0.5057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5627
_reflns_number_total             6172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01858c2.cif
_cod_data_source_block           zyq-1-2021
_cod_depositor_comments
;

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H38 N2'
_cod_original_formula_weight         570.74
_cod_original_formula_moiety         '2(C21 H19 N)'
_cod_original_formula_units_Z            4
_cod_database_code               1572056
_shelxl_version_number           2014-1
_chemical_oxdiff_usercomment     'C1 H1 N1'
_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.
;
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30),
  C31(H31), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.574
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.32850(11) 0.06052(4) 0.55984(9) 0.0470(3) Uani 1 1 d . . . . .
C1 C 0.28225(14) 0.10807(5) 0.52967(11) 0.0525(3) Uani 1 1 d . . . . .
H1 H 0.1989 0.1110 0.4792 0.063 Uiso 1 1 calc R . . . .
C2 C 0.35044(14) 0.15317(5) 0.56865(11) 0.0514(3) Uani 1 1 d . . . . .
H2 H 0.3124 0.1854 0.5455 0.062 Uiso 1 1 calc R . . . .
C3 C 0.47681(13) 0.15024(4) 0.64305(10) 0.0428(3) Uani 1 1 d . . . . .
C4 C 0.52785(12) 0.10068(4) 0.67615(10) 0.0386(3) Uani 1 1 d . . . . .
C5 C 0.44992(12) 0.05733(4) 0.63260(10) 0.0394(3) Uani 1 1 d . . . . .
C6 C 0.49972(12) 0.00473(4) 0.66963(10) 0.0397(3) Uani 1 1 d . . . . .
C7 C 0.44941(13) -0.03883(5) 0.60592(11) 0.0474(3) Uani 1 1 d . . . . .
H7 H 0.3868 -0.0346 0.5382 0.057 Uiso 1 1 calc R . . . .
C8 C 0.49147(15) -0.08820(5) 0.64221(13) 0.0549(3) Uani 1 1 d . . . . .
H8 H 0.4584 -0.1170 0.5986 0.066 Uiso 1 1 calc R . . . .
C9 C 0.58259(15) -0.09468(5) 0.74331(14) 0.0591(4) Uani 1 1 d . . . . .
H9 H 0.6093 -0.1280 0.7689 0.071 Uiso 1 1 calc R . . . .
C10 C 0.63462(14) -0.05179(5) 0.80694(13) 0.0534(3) Uani 1 1 d . . . . .
H10 H 0.6964 -0.0567 0.8749 0.064 Uiso 1 1 calc R . . . .
C11 C 0.59639(12) -0.00150(4) 0.77130(10) 0.0416(3) Uani 1 1 d . . . . .
C12 C 0.65129(12) 0.04644(4) 0.84014(10) 0.0423(3) Uani 1 1 d . . . . .
C13 C 0.65980(12) 0.09098(4) 0.75991(10) 0.0419(3) Uani 1 1 d . . . . .
H13A H 0.6876 0.1225 0.8022 0.050 Uiso 1 1 calc R . . . .
H13B H 0.7276 0.0826 0.7210 0.050 Uiso 1 1 calc R . . . .
C14 C 0.79210(14) 0.03756(5) 0.91619(12) 0.0543(3) Uani 1 1 d . . . . .
H14A H 0.7879 0.0114 0.9702 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.8250 0.0694 0.9533 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.8515 0.0262 0.8726 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.55566(15) 0.06149(6) 0.91154(12) 0.0554(3) Uani 1 1 d . . . . .
H15A H 0.4670 0.0666 0.8647 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.5863 0.0931 0.9509 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.5538 0.0342 0.9637 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.55023(13) 0.19852(4) 0.68840(11) 0.0443(3) Uani 1 1 d . . . . .
C17 C 0.68011(14) 0.20836(5) 0.68141(12) 0.0528(3) Uani 1 1 d . . . . .
H17 H 0.7226 0.1849 0.6447 0.063 Uiso 1 1 calc R . . . .
C18 C 0.74730(15) 0.25262(5) 0.72828(14) 0.0611(4) Uani 1 1 d . . . . .
H18 H 0.8343 0.2589 0.7226 0.073 Uiso 1 1 calc R . . . .
C19 C 0.68550(18) 0.28755(5) 0.78346(14) 0.0643(4) Uani 1 1 d . . . . .
H19 H 0.7314 0.3169 0.8166 0.077 Uiso 1 1 calc R . . . .
C20 C 0.55572(18) 0.27872(5) 0.78915(14) 0.0665(4) Uani 1 1 d . . . . .
H20 H 0.5133 0.3025 0.8251 0.080 Uiso 1 1 calc R . . . .
C21 C 0.48809(15) 0.23473(5) 0.74170(13) 0.0568(4) Uani 1 1 d . . . . .
H21 H 0.4001 0.2293 0.7454 0.068 Uiso 1 1 calc R . . . .
N2 N -0.07557(11) 0.14941(4) 0.53604(9) 0.0489(3) Uani 1 1 d . . . . .
C22 C -0.12454(14) 0.10325(5) 0.49644(11) 0.0530(3) Uani 1 1 d . . . . .
H22 H -0.1871 0.1025 0.4280 0.064 Uiso 1 1 calc R . . . .
C23 C -0.08865(13) 0.05677(5) 0.55015(11) 0.0480(3) Uani 1 1 d . . . . .
H23 H -0.1273 0.0259 0.5185 0.058 Uiso 1 1 calc R . . . .
C24 C 0.00625(12) 0.05618(4) 0.65265(10) 0.0387(3) Uani 1 1 d . . . . .
C25 C 0.05852(11) 0.10420(4) 0.69683(9) 0.0375(2) Uani 1 1 d . . . . .
C26 C 0.01475(11) 0.14935(4) 0.63574(10) 0.0387(3) Uani 1 1 d . . . . .
C27 C 0.06975(11) 0.20052(4) 0.67956(10) 0.0395(3) Uani 1 1 d . . . . .
C28 C 0.05626(14) 0.24333(5) 0.60843(12) 0.0509(3) Uani 1 1 d . . . . .
H28 H 0.0149 0.2393 0.5334 0.061 Uiso 1 1 calc R . . . .
C29 C 0.10365(16) 0.29153(5) 0.64847(14) 0.0603(4) Uani 1 1 d . . . . .
H29 H 0.0951 0.3197 0.6004 0.072 Uiso 1 1 calc R . . . .
C30 C 0.16389(15) 0.29789(5) 0.75996(14) 0.0583(4) Uani 1 1 d . . . . .
H30 H 0.1947 0.3305 0.7872 0.070 Uiso 1 1 calc R . . . .
C31 C 0.17847(13) 0.25597(5) 0.83111(12) 0.0493(3) Uani 1 1 d . . . . .
H31 H 0.2188 0.2608 0.9061 0.059 Uiso 1 1 calc R . . . .
C32 C 0.13399(12) 0.20655(4) 0.79268(10) 0.0398(3) Uani 1 1 d . . . . .
C33 C 0.14821(13) 0.15996(5) 0.86969(10) 0.0462(3) Uani 1 1 d . . . . .
C34 C 0.16332(13) 0.11032(4) 0.80511(10) 0.0453(3) Uani 1 1 d . . . . .
H34A H 0.2513 0.1105 0.7902 0.054 Uiso 1 1 calc R . . . .
H34B H 0.1591 0.0804 0.8515 0.054 Uiso 1 1 calc R . . . .
C35 C 0.02390(19) 0.15649(6) 0.91524(14) 0.0721(5) Uani 1 1 d . . . . .
H35A H 0.0156 0.1878 0.9548 0.108 Uiso 1 1 calc GR . . . .
H35B H 0.0325 0.1273 0.9646 0.108 Uiso 1 1 calc GR . . . .
H35C H -0.0545 0.1521 0.8549 0.108 Uiso 1 1 calc GR . . . .
C36 C 0.27506(19) 0.16430(6) 0.96612(12) 0.0710(5) Uani 1 1 d . . . . .
H36A H 0.3515 0.1707 0.9371 0.106 Uiso 1 1 calc GR . . . .
H36B H 0.2881 0.1324 1.0076 0.106 Uiso 1 1 calc GR . . . .
H36C H 0.2648 0.1925 1.0138 0.106 Uiso 1 1 calc GR . . . .
C37 C 0.04665(12) 0.00530(4) 0.70747(10) 0.0399(3) Uani 1 1 d . . . . .
C38 C 0.18088(13) -0.00888(5) 0.74545(10) 0.0439(3) Uani 1 1 d . . . . .
H38 H 0.2476 0.0145 0.7393 0.053 Uiso 1 1 calc R . . . .
C39 C 0.21643(15) -0.05733(5) 0.79234(11) 0.0520(3) Uani 1 1 d . . . . .
H39 H 0.3065 -0.0665 0.8164 0.062 Uiso 1 1 calc R . . . .
C40 C 0.11834(17) -0.09201(5) 0.80334(12) 0.0595(4) Uani 1 1 d . . . . .
H40 H 0.1421 -0.1243 0.8362 0.071 Uiso 1 1 calc R . . . .
C41 C -0.01458(17) -0.07866(5) 0.76559(13) 0.0614(4) Uani 1 1 d . . . . .
H41 H -0.0807 -0.1021 0.7728 0.074 Uiso 1 1 calc R . . . .
C42 C -0.05087(14) -0.03069(5) 0.71696(12) 0.0515(3) Uani 1 1 d . . . . .
H42 H -0.1412 -0.0224 0.6904 0.062 Uiso 1 1 calc R . . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 116.77(11) . . ?
N1 C1 C2 123.98(12) . . ?
C1 C2 C3 119.65(11) . . ?
C2 C3 C4 117.53(11) . . ?
C2 C3 C16 120.38(11) . . ?
C4 C3 C16 122.03(11) . . ?
C3 C4 C13 124.00(10) . . ?
C5 C4 C3 118.34(11) . . ?
C5 C4 C13 117.61(10) . . ?
N1 C5 C4 123.72(11) . . ?
N1 C5 C6 117.05(10) . . ?
C4 C5 C6 119.20(10) . . ?
C7 C6 C5 120.51(11) . . ?
C7 C6 C11 119.80(11) . . ?
C11 C6 C5 119.67(10) . . ?
C8 C7 C6 120.78(13) . . ?
C9 C8 C7 119.72(12) . . ?
C8 C9 C10 120.17(12) . . ?
C9 C10 C11 121.36(13) . . ?
C6 C11 C12 119.39(10) . . ?
C10 C11 C6 118.11(11) . . ?
C10 C11 C12 122.46(11) . . ?
C11 C12 C13 108.08(10) . . ?
C11 C12 C14 112.61(10) . . ?
C11 C12 C15 109.19(10) . . ?
C14 C12 C13 108.15(10) . . ?
C15 C12 C13 109.86(10) . . ?
C15 C12 C14 108.93(11) . . ?
C4 C13 C12 112.52(10) . . ?
C17 C16 C3 122.29(11) . . ?
C17 C16 C21 118.44(12) . . ?
C21 C16 C3 119.26(12) . . ?
C18 C17 C16 120.79(13) . . ?
C19 C18 C17 120.09(14) . . ?
C20 C19 C18 119.67(14) . . ?
C19 C20 C21 120.32(14) . . ?
C20 C21 C16 120.66(14) . . ?
C22 N2 C26 116.55(10) . . ?
N2 C22 C23 124.32(11) . . ?
C22 C23 C24 119.60(11) . . ?
C23 C24 C25 117.32(10) . . ?
C23 C24 C37 118.63(10) . . ?
C25 C24 C37 124.05(10) . . ?
C24 C25 C34 124.04(10) . . ?
C26 C25 C24 118.58(10) . . ?
C26 C25 C34 117.35(9) . . ?
N2 C26 C25 123.61(10) . . ?
N2 C26 C27 116.63(10) . . ?
C25 C26 C27 119.75(10) . . ?
C28 C27 C26 119.91(11) . . ?
C28 C27 C32 119.65(11) . . ?
C32 C27 C26 120.43(10) . . ?
C29 C28 C27 120.63(13) . . ?
C28 C29 C30 119.90(13) . . ?
C31 C30 C29 120.15(12) . . ?
C30 C31 C32 121.25(13) . . ?
C27 C32 C33 119.47(10) . . ?
C31 C32 C27 118.38(11) . . ?
C31 C32 C33 122.10(11) . . ?
C32 C33 C34 109.30(10) . . ?
C32 C33 C35 108.95(11) . . ?
C32 C33 C36 111.28(10) . . ?
C34 C33 C36 106.88(11) . . ?
C35 C33 C34 110.56(11) . . ?
C35 C33 C36 109.86(13) . . ?
C25 C34 C33 114.24(10) . . ?
C38 C37 C24 121.70(11) . . ?
C38 C37 C42 118.21(11) . . ?
C42 C37 C24 120.01(11) . . ?
C39 C38 C37 120.85(12) . . ?
C40 C39 C38 120.07(13) . . ?
C41 C40 C39 119.71(13) . . ?
C40 C41 C42 120.54(13) . . ?
C41 C42 C37 120.60(13) . . ?
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
N1 C1 1.3311(16) . ?
N1 C5 1.3484(16) . ?
C1 C2 1.3789(19) . ?
C2 C3 1.3956(18) . ?
C3 C4 1.4001(15) . ?
C3 C16 1.4885(17) . ?
C4 C5 1.4002(16) . ?
C4 C13 1.5099(16) . ?
C5 C6 1.4784(15) . ?
C6 C7 1.3943(16) . ?
C6 C11 1.4080(17) . ?
C7 C8 1.3799(18) . ?
C8 C9 1.377(2) . ?
C9 C10 1.3843(19) . ?
C10 C11 1.3915(16) . ?
C11 C12 1.5259(16) . ?
C12 C13 1.5371(16) . ?
C12 C14 1.5353(17) . ?
C12 C15 1.5346(18) . ?
C16 C17 1.3858(18) . ?
C16 C21 1.3902(18) . ?
C17 C18 1.3821(19) . ?
C18 C19 1.380(2) . ?
C19 C20 1.375(2) . ?
C20 C21 1.380(2) . ?
N2 C22 1.3342(16) . ?
N2 C26 1.3501(15) . ?
C22 C23 1.3738(18) . ?
C23 C24 1.3980(17) . ?
C24 C25 1.4025(14) . ?
C24 C37 1.4856(16) . ?
C25 C26 1.3987(15) . ?
C25 C34 1.5073(15) . ?
C26 C27 1.4811(15) . ?
C27 C28 1.3978(17) . ?
C27 C32 1.4055(17) . ?
C28 C29 1.3782(18) . ?
C29 C30 1.380(2) . ?
C30 C31 1.3794(19) . ?
C31 C32 1.3937(15) . ?
C32 C33 1.5186(16) . ?
C33 C34 1.5375(16) . ?
C33 C35 1.529(2) . ?
C33 C36 1.5387(18) . ?
C37 C38 1.3917(17) . ?
C37 C42 1.3926(17) . ?
C38 C39 1.3851(17) . ?
C39 C40 1.380(2) . ?
C40 C41 1.374(2) . ?
C41 C42 1.383(2) . ?
