#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:17:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133856.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_7133856
loop_
_publ_author_name
'Vijaykumar, Muniyappa'
'Pradhan, Chandini'
'Gonnade, Rajesh G.'
'Punji, Benudhar'
_publ_section_title
;
 Chelation-assisted and steric-controlled selectivity in the Pd-catalyzed
 C-H/C-H oxidative coupling of indoles.
;
_journal_issue                   89
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13028
_journal_page_last               13031
_journal_paper_doi               10.1039/d4cc03835e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C34 H22 N4'
_chemical_formula_sum            'C34 H22 N4'
_chemical_formula_weight         486.55
_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     direct
_atom_sites_solution_secondary   'difference Fourier'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.707(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5223(8)
_cell_length_b                   12.3066(7)
_cell_length_c                   15.2608(10)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.32
_cell_volume                     2351.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69074
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_min         2.667
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0598
_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)+(0.0618P)²+1.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5271
_reflns_number_total             7479
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03835e2.cif
_cod_data_source_block           comp_20
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct method' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133856--7133864.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133856
_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   0.993
_shelx_estimated_absorpt_t_max   0.995
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 0.64846(10) 0.54931(10) 0.38372(8) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.74110(11) 0.62513(11) 0.50230(9) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.69417(10) 0.16694(10) 0.41934(8) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.54746(11) 0.26792(11) 0.37091(9) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.73319(12) 0.38352(13) 0.31300(10) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.73719(13) 0.32876(13) 0.23302(10) 0.0204(3) Uani 1 1 d . . . . .
H2 H 0.778159 0.263945 0.229743 0.024 Uiso 1 1 calc R U . . .
C3 C 0.68372(13) 0.36485(14) 0.15750(10) 0.0215(3) Uani 1 1 d . . . . .
H3 H 0.688127 0.324246 0.104723 0.026 Uiso 1 1 calc R U . . .
C4 C 0.62415(13) 0.46001(13) 0.15957(10) 0.0203(3) Uani 1 1 d . . . . .
H4 H 0.588771 0.485959 0.108275 0.024 Uiso 1 1 calc R U . . .
C5 C 0.61731(12) 0.51669(12) 0.23841(10) 0.0172(3) Uani 1 1 d . . . . .
C6 C 0.67052(12) 0.47835(12) 0.31460(9) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.58331(12) 0.63257(12) 0.35234(10) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.54098(13) 0.72101(13) 0.39769(10) 0.0197(3) Uani 1 1 d . . . . .
H8 H 0.554722 0.731058 0.458510 0.024 Uiso 1 1 calc R U . . .
C9 C 0.47839(13) 0.79320(13) 0.35057(11) 0.0232(3) Uani 1 1 d . . . . .
H9 H 0.447916 0.853706 0.379746 0.028 Uiso 1 1 calc R U . . .
C10 C 0.45884(14) 0.77920(13) 0.26077(11) 0.0244(3) Uani 1 1 d . . . . .
H10 H 0.416793 0.831203 0.229913 0.029 Uiso 1 1 calc R U . . .
C11 C 0.49992(13) 0.69049(13) 0.21598(10) 0.0209(3) Uani 1 1 d . . . . .
H11 H 0.485936 0.681049 0.155130 0.025 Uiso 1 1 calc R U . . .
C12 C 0.56213(12) 0.61571(12) 0.26246(10) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.68248(12) 0.54200(12) 0.47278(9) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.65295(13) 0.45300(12) 0.52319(10) 0.0185(3) Uani 1 1 d . . . . .
H14 H 0.609172 0.396980 0.499421 0.022 Uiso 1 1 calc R U . . .
C15 C 0.68951(13) 0.44875(13) 0.60925(10) 0.0206(3) Uani 1 1 d . . . . .
H15 H 0.672133 0.388839 0.645654 0.025 Uiso 1 1 calc R U . . .
C16 C 0.75185(13) 0.53331(14) 0.64135(10) 0.0217(3) Uani 1 1 d . . . . .
H16 H 0.778800 0.532103 0.699806 0.026 Uiso 1 1 calc R U . . .
C17 C 0.77396(13) 0.61990(14) 0.58596(11) 0.0225(3) Uani 1 1 d . . . . .
H17 H 0.814752 0.678738 0.608810 0.027 Uiso 1 1 calc R U . . .
C18 C 0.79637(12) 0.34188(12) 0.38895(10) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.88536(13) 0.39939(13) 0.41821(10) 0.0206(3) Uani 1 1 d . . . . .
H19 H 0.900577 0.467369 0.391632 0.025 Uiso 1 1 calc R U . . .
C20 C 0.95384(13) 0.36196(13) 0.48508(11) 0.0225(3) Uani 1 1 d . . . . .
H20 H 1.014423 0.403826 0.501956 0.027 Uiso 1 1 calc R U . . .
C21 C 0.93347(13) 0.26419(13) 0.52659(10) 0.0213(3) Uani 1 1 d . . . . .
H21 H 0.980171 0.237592 0.571190 0.026 Uiso 1 1 calc R U . . .
C22 C 0.84295(12) 0.20584(12) 0.50141(10) 0.0183(3) Uani 1 1 d . . . . .
C23 C 0.77567(12) 0.24342(12) 0.43253(10) 0.0174(3) Uani 1 1 d . . . . .
C24 C 0.70784(12) 0.08298(12) 0.47997(10) 0.0180(3) Uani 1 1 d . . . . .
C25 C 0.79849(12) 0.10462(13) 0.53228(10) 0.0190(3) Uani 1 1 d . . . . .
C26 C 0.82700(14) 0.03324(14) 0.59996(11) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.887856 0.047166 0.636016 0.027 Uiso 1 1 calc R U . . .
C27 C 0.76459(14) -0.05837(14) 0.61340(11) 0.0254(3) Uani 1 1 d . . . . .
H27 H 0.782665 -0.107665 0.659136 0.031 Uiso 1 1 calc R U . . .
C28 C 0.67503(14) -0.07845(14) 0.55981(11) 0.0243(3) Uani 1 1 d . . . . .
H28 H 0.633586 -0.141771 0.569963 0.029 Uiso 1 1 calc R U . . .
C29 C 0.64515(13) -0.00912(13) 0.49273(11) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.584355 -0.023590 0.456754 0.026 Uiso 1 1 calc R U . . .
C30 C 0.60409(12) 0.17657(12) 0.36224(10) 0.0172(3) Uani 1 1 d . . . . .
C31 C 0.58070(13) 0.09495(13) 0.30238(10) 0.0218(3) Uani 1 1 d . . . . .
H31 H 0.623413 0.031327 0.299013 0.026 Uiso 1 1 calc R U . . .
C32 C 0.49275(14) 0.10956(15) 0.24765(11) 0.0253(3) Uani 1 1 d . . . . .
H32 H 0.472403 0.054710 0.206946 0.030 Uiso 1 1 calc R U . . .
C33 C 0.43467(14) 0.20556(15) 0.25309(11) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.375076 0.218289 0.215350 0.032 Uiso 1 1 calc R U . . .
C34 C 0.46547(13) 0.28172(14) 0.31441(11) 0.0240(3) Uani 1 1 d . . . . .
H34 H 0.426509 0.347858 0.316916 0.029 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_
_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
C7 N1 C6 108.69(12) . . ?
C7 N1 C13 122.90(12) . . ?
C6 N1 C13 128.40(13) . . ?
C13 N2 C17 116.53(14) . . ?
C24 N3 C23 108.59(12) . . ?
C24 N3 C30 123.90(13) . . ?
C23 N3 C30 127.09(13) . . ?
C30 N4 C34 116.42(14) . . ?
C2 C1 C6 116.22(14) . . ?
C2 C1 C18 119.41(14) . . ?
C6 C1 C18 124.34(14) . . ?
C1 C2 C3 123.06(15) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 120.06(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.70(15) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.62(14) . . ?
C4 C5 C12 132.32(14) . . ?
C6 C5 C12 107.06(13) . . ?
N1 C6 C1 130.25(14) . . ?
N1 C6 C5 108.43(13) . . ?
C1 C6 C5 121.32(14) . . ?
N1 C7 C8 128.87(14) . . ?
N1 C7 C12 109.22(13) . . ?
C8 C7 C12 121.91(14) . . ?
C9 C8 C7 117.35(15) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C8 C9 C10 121.46(15) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 121.12(15) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.43(15) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C7 119.69(14) . . ?
C11 C12 C5 133.70(14) . . ?
C7 C12 C5 106.59(13) . . ?
N2 C13 C14 124.47(14) . . ?
N2 C13 N1 115.54(13) . . ?
C14 C13 N1 119.98(13) . . ?
C15 C14 C13 117.81(14) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 118.95(15) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 118.42(15) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N2 C17 C16 123.77(15) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C19 C18 C23 116.00(14) . . ?
C19 C18 C1 119.48(14) . . ?
C23 C18 C1 124.46(14) . . ?
C18 C19 C20 123.18(15) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C21 C20 C19 120.25(15) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.42(15) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C21 C22 C23 120.74(14) . . ?
C21 C22 C25 132.08(15) . . ?
C23 C22 C25 107.17(13) . . ?
N3 C23 C18 130.41(14) . . ?
N3 C23 C22 108.23(13) . . ?
C18 C23 C22 121.35(14) . . ?
C29 C24 N3 129.03(15) . . ?
C29 C24 C25 121.82(15) . . ?
N3 C24 C25 109.14(13) . . ?
C26 C25 C24 119.83(15) . . ?
C26 C25 C22 133.30(15) . . ?
C24 C25 C22 106.85(13) . . ?
C27 C26 C25 118.68(16) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 120.31(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 122.08(16) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C24 117.27(15) . . ?
C28 C29 H29 121.4 . . ?
C24 C29 H29 121.4 . . ?
N4 C30 C31 124.51(14) . . ?
N4 C30 N3 115.29(13) . . ?
C31 C30 N3 120.20(14) . . ?
C32 C31 C30 117.58(15) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 119.12(16) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 118.48(16) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
N4 C34 C33 123.78(16) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
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 C7 1.3911(19) . ?
N1 C6 1.3996(19) . ?
N1 C13 1.4222(19) . ?
N2 C13 1.3342(19) . ?
N2 C17 1.338(2) . ?
N3 C24 1.3962(19) . ?
N3 C23 1.4012(19) . ?
N3 C30 1.4217(19) . ?
N4 C30 1.337(2) . ?
N4 C34 1.343(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.407(2) . ?
C1 C18 1.486(2) . ?
C2 C3 1.398(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(2) . ?
C5 C12 1.450(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.409(2) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.391(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 C23 1.408(2) . ?
C19 C20 1.403(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(2) . ?
C22 C25 1.446(2) . ?
C24 C29 1.394(2) . ?
C24 C25 1.405(2) . ?
C25 C26 1.399(2) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.387(2) . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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
C6 C1 C2 C3 0.7(2) . . . . ?
C18 C1 C2 C3 -177.36(15) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C3 C4 C5 C12 -179.30(16) . . . . ?
C7 N1 C6 C1 179.19(15) . . . . ?
C13 N1 C6 C1 -1.8(3) . . . . ?
C7 N1 C6 C5 -0.72(17) . . . . ?
C13 N1 C6 C5 178.32(14) . . . . ?
C2 C1 C6 N1 178.48(15) . . . . ?
C18 C1 C6 N1 -3.6(3) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
C18 C1 C6 C5 176.31(14) . . . . ?
C4 C5 C6 N1 -178.95(14) . . . . ?
C12 C5 C6 N1 0.81(16) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C12 C5 C6 C1 -179.11(13) . . . . ?
C6 N1 C7 C8 179.68(15) . . . . ?
C13 N1 C7 C8 0.6(2) . . . . ?
C6 N1 C7 C12 0.34(17) . . . . ?
C13 N1 C7 C12 -178.76(13) . . . . ?
N1 C7 C8 C9 179.67(15) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C7 -1.1(2) . . . . ?
C10 C11 C12 C5 -179.53(16) . . . . ?
N1 C7 C12 C11 -178.63(14) . . . . ?
C8 C7 C12 C11 2.0(2) . . . . ?
N1 C7 C12 C5 0.16(17) . . . . ?
C8 C7 C12 C5 -179.23(14) . . . . ?
C4 C5 C12 C11 -2.3(3) . . . . ?
C6 C5 C12 C11 177.95(17) . . . . ?
C4 C5 C12 C7 179.12(16) . . . . ?
C6 C5 C12 C7 -0.60(16) . . . . ?
C17 N2 C13 C14 1.0(2) . . . . ?
C17 N2 C13 N1 180.00(14) . . . . ?
C7 N1 C13 N2 -61.21(19) . . . . ?
C6 N1 C13 N2 119.87(16) . . . . ?
C7 N1 C13 C14 117.88(16) . . . . ?
C6 N1 C13 C14 -61.0(2) . . . . ?
N2 C13 C14 C15 -2.0(2) . . . . ?
N1 C13 C14 C15 179.00(14) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C13 N2 C17 C16 1.1(2) . . . . ?
C15 C16 C17 N2 -2.0(3) . . . . ?
C2 C1 C18 C19 109.10(17) . . . . ?
C6 C1 C18 C19 -68.8(2) . . . . ?
C2 C1 C18 C23 -67.8(2) . . . . ?
C6 C1 C18 C23 114.35(18) . . . . ?
C23 C18 C19 C20 2.0(2) . . . . ?
C1 C18 C19 C20 -175.16(14) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C20 C21 C22 C23 2.5(2) . . . . ?
C20 C21 C22 C25 -178.42(16) . . . . ?
C24 N3 C23 C18 -179.59(15) . . . . ?
C30 N3 C23 C18 -6.8(3) . . . . ?
C24 N3 C23 C22 1.19(17) . . . . ?
C30 N3 C23 C22 173.94(14) . . . . ?
C19 C18 C23 N3 -179.72(15) . . . . ?
C1 C18 C23 N3 -2.7(3) . . . . ?
C19 C18 C23 C22 -0.6(2) . . . . ?
C1 C18 C23 C22 176.39(14) . . . . ?
C21 C22 C23 N3 177.65(14) . . . . ?
C25 C22 C23 N3 -1.62(17) . . . . ?
C21 C22 C23 C18 -1.7(2) . . . . ?
C25 C22 C23 C18 179.08(13) . . . . ?
C23 N3 C24 C29 178.50(15) . . . . ?
C30 N3 C24 C29 5.5(2) . . . . ?
C23 N3 C24 C25 -0.28(17) . . . . ?
C30 N3 C24 C25 -173.31(13) . . . . ?
C29 C24 C25 C26 -0.8(2) . . . . ?
N3 C24 C25 C26 178.13(14) . . . . ?
C29 C24 C25 C22 -179.61(14) . . . . ?
N3 C24 C25 C22 -0.72(17) . . . . ?
C21 C22 C25 C26 3.6(3) . . . . ?
C23 C22 C25 C26 -177.19(17) . . . . ?
C21 C22 C25 C24 -177.72(17) . . . . ?
C23 C22 C25 C24 1.44(17) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C22 C25 C26 C27 178.86(16) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C24 -0.1(2) . . . . ?
N3 C24 C29 C28 -178.03(15) . . . . ?
C25 C24 C29 C28 0.6(2) . . . . ?
C34 N4 C30 C31 -3.0(2) . . . . ?
C34 N4 C30 N3 176.41(13) . . . . ?
C24 N3 C30 N4 120.37(16) . . . . ?
C23 N3 C30 N4 -51.3(2) . . . . ?
C24 N3 C30 C31 -60.2(2) . . . . ?
C23 N3 C30 C31 128.12(16) . . . . ?
N4 C30 C31 C32 0.3(2) . . . . ?
N3 C30 C31 C32 -179.14(14) . . . . ?
C30 C31 C32 C33 2.0(2) . . . . ?
C31 C32 C33 C34 -1.5(2) . . . . ?
C30 N4 C34 C33 3.6(2) . . . . ?
C32 C33 C34 N4 -1.4(3) . . . . ?
