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#$Date: 2022-03-19 03:29:00 +0200 (Sat, 19 Mar 2022) $
#$Revision: 273823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158580.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_7158580
loop_
_publ_author_name
'Hosseinijei, Reyhaneh'
'Zahedian Tejeneki, Hossein'
'Nikbakht, Ali -'
'Rominger, Frank -'
'Balalaie, Saeed'
_publ_section_title
;
 Synthesis of Functionalized 1-Aminoisoquinolines through Cascade
 Three-Component Reaction of ortho-Alkynylbenzaldoximes, 2H-Azirines, and
 Electrophiles
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00275B
_journal_year                    2022
_chemical_formula_sum            'C29 H21 Br N2 O'
_chemical_formula_weight         493.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.8321(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7593(14)
_cell_length_b                   10.8788(7)
_cell_length_c                   19.9065(12)
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.33
_cell_volume                     4575.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.8028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       brick
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0462
_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)+(0.0277P)²+9.7464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3829
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00275b2.cif
_cod_data_source_block           sba186
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7158580
_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   0.795
_shelx_estimated_absorpt_t_max   0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.22067(12) 0.3992(2) 0.40351(14) 0.0209(6) Uani 1 1 d . . . . .
O1 O 0.22458(9) 0.38780(16) 0.46590(10) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.26103(12) 0.3178(2) 0.37447(13) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.275159 0.368416 0.341305 0.025 Uiso 1 1 calc R U . . .
N3 N 0.31708(10) 0.2715(2) 0.43289(12) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.3101(13) 0.213(3) 0.4558(15) 0.026(8) Uiso 1 1 d . . . . .
C4 C 0.36081(11) 0.3542(2) 0.47542(13) 0.0213(5) Uani 1 1 d . . . . .
N5 N 0.35283(10) 0.4700(2) 0.45575(11) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.39577(12) 0.5574(2) 0.49417(14) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.44772(12) 0.5244(3) 0.55303(14) 0.0239(6) Uani 1 1 d . . . . .
Br1 Br 0.50890(2) 0.64316(3) 0.60637(2) 0.03975(11) Uani 1 1 d . . . . .
C11 C 0.17647(12) 0.4908(2) 0.35502(14) 0.0228(6) Uani 1 1 d . . . . .
C12 C 0.15064(13) 0.5787(3) 0.38619(15) 0.0303(7) Uani 1 1 d . . . . .
H12 H 0.161214 0.578038 0.437069 0.036 Uiso 1 1 calc R U . . .
C13 C 0.10991(16) 0.6668(3) 0.34473(19) 0.0448(9) Uani 1 1 d . . . . .
H13 H 0.093336 0.727698 0.367045 0.054 Uiso 1 1 calc R U . . .
C14 C 0.09321(17) 0.6667(3) 0.27070(19) 0.0496(9) Uani 1 1 d . . . . .
H14 H 0.064202 0.726050 0.241757 0.059 Uiso 1 1 calc R U . . .
C15 C 0.11855(17) 0.5806(3) 0.23885(17) 0.0505(9) Uani 1 1 d . . . . .
H15 H 0.107318 0.581338 0.187871 0.061 Uiso 1 1 calc R U . . .
C16 C 0.16030(14) 0.4927(3) 0.28032(15) 0.0358(7) Uani 1 1 d . . . . .
H16 H 0.177885 0.433794 0.257904 0.043 Uiso 1 1 calc R U . . .
C21 C 0.22263(12) 0.2104(2) 0.33194(13) 0.0215(6) Uani 1 1 d . . . . .
C22 C 0.22207(14) 0.1840(3) 0.26328(14) 0.0296(6) Uani 1 1 d . . . . .
H22 H 0.244466 0.235173 0.242286 0.036 Uiso 1 1 calc R U . . .
C23 C 0.18876(15) 0.0829(3) 0.22553(16) 0.0379(8) Uani 1 1 d . . . . .
H23 H 0.187860 0.065888 0.178349 0.045 Uiso 1 1 calc R U . . .
C24 C 0.15721(14) 0.0076(3) 0.25577(17) 0.0392(8) Uani 1 1 d . . . . .
H24 H 0.135777 -0.063106 0.230299 0.047 Uiso 1 1 calc R U . . .
C25 C 0.15647(13) 0.0343(3) 0.32356(17) 0.0359(7) Uani 1 1 d . . . . .
H25 H 0.133560 -0.016794 0.343949 0.043 Uiso 1 1 calc R U . . .
C26 C 0.18906(12) 0.1351(3) 0.36139(15) 0.0263(6) Uani 1 1 d . . . . .
H26 H 0.188538 0.153131 0.407864 0.032 Uiso 1 1 calc R U . . .
C31 C 0.41302(12) 0.3115(2) 0.53817(14) 0.0232(6) Uani 1 1 d . . . . .
C32 C 0.42082(13) 0.1875(3) 0.56100(16) 0.0319(7) Uani 1 1 d . . . . .
H32 H 0.392422 0.126692 0.532661 0.038 Uiso 1 1 calc R U . . .
C33 C 0.46905(14) 0.1546(3) 0.62373(17) 0.0393(8) Uani 1 1 d . . . . .
H33 H 0.473641 0.071321 0.639191 0.047 Uiso 1 1 calc R U . . .
C34 C 0.51140(14) 0.2430(3) 0.66490(16) 0.0404(8) Uani 1 1 d . . . . .
H34 H 0.544472 0.219483 0.708638 0.048 Uiso 1 1 calc R U . . .
C35 C 0.50612(13) 0.3626(3) 0.64341(15) 0.0340(7) Uani 1 1 d . . . . .
H35 H 0.535815 0.421225 0.672083 0.041 Uiso 1 1 calc R U . . .
C36 C 0.45693(12) 0.4009(3) 0.57885(14) 0.0243(6) Uani 1 1 d . . . . .
C41 C 0.37570(13) 0.6842(2) 0.46729(14) 0.0233(6) Uani 1 1 d . . . . .
C42 C 0.41593(14) 0.7741(3) 0.45845(16) 0.0322(7) Uani 1 1 d . . . . .
H42 H 0.459781 0.757003 0.472100 0.039 Uiso 1 1 calc R U . . .
C43 C 0.39239(17) 0.8881(3) 0.42985(18) 0.0412(8) Uani 1 1 d . . . . .
H43 H 0.420234 0.948497 0.423942 0.049 Uiso 1 1 calc R U . . .
C44 C 0.32884(17) 0.9146(3) 0.40991(17) 0.0403(8) Uani 1 1 d . . . . .
H44 H 0.312905 0.992647 0.389983 0.048 Uiso 1 1 calc R U . . .
C45 C 0.28886(15) 0.8276(3) 0.41904(16) 0.0365(7) Uani 1 1 d . . . . .
H45 H 0.245178 0.845805 0.405845 0.044 Uiso 1 1 calc R U . . .
C46 C 0.31171(13) 0.7136(3) 0.44728(15) 0.0293(6) Uani 1 1 d . . . . .
H46 H 0.283430 0.654207 0.453203 0.035 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 C1 C11 120.3(2) . . ?
O1 C1 C2 119.9(2) . . ?
C11 C1 C2 119.8(2) . . ?
N3 C2 C21 109.3(2) . . ?
N3 C2 C1 111.6(2) . . ?
C21 C2 C1 110.7(2) . . ?
N3 C2 H2 108.4 . . ?
C21 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C4 N3 C2 118.8(2) . . ?
C4 N3 H3 114(2) . . ?
C2 N3 H3 114(2) . . ?
N5 C4 N3 117.2(2) . . ?
N5 C4 C31 123.1(2) . . ?
N3 C4 C31 119.8(2) . . ?
C4 N5 C6 120.5(2) . . ?
C7 C6 N5 120.3(2) . . ?
C7 C6 C41 127.1(2) . . ?
N5 C6 C41 112.4(2) . . ?
C6 C7 C36 121.4(2) . . ?
C6 C7 Br1 121.2(2) . . ?
C36 C7 Br1 117.31(19) . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 C1 118.0(2) . . ?
C16 C11 C1 123.3(2) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C2 120.8(2) . . ?
C22 C21 C2 120.0(2) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 C36 119.7(2) . . ?
C32 C31 C4 123.4(3) . . ?
C36 C31 C4 117.0(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 118.0(3) . . ?
C31 C36 C7 117.6(2) . . ?
C35 C36 C7 124.4(3) . . ?
C42 C41 C46 117.9(3) . . ?
C42 C41 C6 124.5(2) . . ?
C46 C41 C6 117.6(2) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 121.1(3) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
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
C1 O1 1.218(3) . ?
C1 C11 1.488(4) . ?
C1 C2 1.535(4) . ?
C2 N3 1.460(3) . ?
C2 C21 1.516(4) . ?
C2 H2 1.0000 . ?
N3 C4 1.375(3) . ?
N3 H3 0.83(3) . ?
C4 N5 1.312(3) . ?
C4 C31 1.444(3) . ?
N5 C6 1.375(3) . ?
C6 C7 1.367(4) . ?
C6 C41 1.489(4) . ?
C7 C36 1.426(4) . ?
C7 Br1 1.907(3) . ?
C11 C12 1.384(4) . ?
C11 C16 1.393(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.390(4) . ?
C21 C22 1.392(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.413(4) . ?
C31 C36 1.414(4) . ?
C32 C33 1.369(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(4) . ?
C35 H35 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.396(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 H46 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
O1 C1 C2 N3 -23.2(3) . . . . ?
C11 C1 C2 N3 157.4(2) . . . . ?
O1 C1 C2 C21 98.7(3) . . . . ?
C11 C1 C2 C21 -80.6(3) . . . . ?
C21 C2 N3 C4 175.8(2) . . . . ?
C1 C2 N3 C4 -61.5(3) . . . . ?
C2 N3 C4 N5 -7.3(4) . . . . ?
C2 N3 C4 C31 173.4(2) . . . . ?
N3 C4 N5 C6 -177.8(2) . . . . ?
C31 C4 N5 C6 1.5(4) . . . . ?
C4 N5 C6 C7 0.6(4) . . . . ?
C4 N5 C6 C41 -175.1(2) . . . . ?
N5 C6 C7 C36 -3.9(4) . . . . ?
C41 C6 C7 C36 171.2(2) . . . . ?
N5 C6 C7 Br1 178.87(18) . . . . ?
C41 C6 C7 Br1 -6.1(4) . . . . ?
O1 C1 C11 C12 13.4(4) . . . . ?
C2 C1 C11 C12 -167.2(2) . . . . ?
O1 C1 C11 C16 -167.0(3) . . . . ?
C2 C1 C11 C16 12.4(4) . . . . ?
C16 C11 C12 C13 -0.2(4) . . . . ?
C1 C11 C12 C13 179.4(3) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
C1 C11 C16 C15 179.7(3) . . . . ?
N3 C2 C21 C26 71.7(3) . . . . ?
C1 C2 C21 C26 -51.5(3) . . . . ?
N3 C2 C21 C22 -106.5(3) . . . . ?
C1 C2 C21 C22 130.3(2) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
C2 C21 C22 C23 177.6(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C25 2.3(4) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C22 C21 C26 C25 1.1(4) . . . . ?
C2 C21 C26 C25 -177.1(2) . . . . ?
N5 C4 C31 C32 177.9(3) . . . . ?
N3 C4 C31 C32 -2.8(4) . . . . ?
N5 C4 C31 C36 -0.4(4) . . . . ?
N3 C4 C31 C36 178.9(2) . . . . ?
C36 C31 C32 C33 2.7(4) . . . . ?
C4 C31 C32 C33 -175.6(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C32 C31 C36 C35 -2.6(4) . . . . ?
C4 C31 C36 C35 175.8(2) . . . . ?
C32 C31 C36 C7 179.0(3) . . . . ?
C4 C31 C36 C7 -2.7(4) . . . . ?
C34 C35 C36 C31 1.0(4) . . . . ?
C34 C35 C36 C7 179.3(3) . . . . ?
C6 C7 C36 C31 4.8(4) . . . . ?
Br1 C7 C36 C31 -177.80(19) . . . . ?
C6 C7 C36 C35 -173.5(3) . . . . ?
Br1 C7 C36 C35 3.9(4) . . . . ?
C7 C6 C41 C42 46.9(4) . . . . ?
N5 C6 C41 C42 -137.7(3) . . . . ?
C7 C6 C41 C46 -135.4(3) . . . . ?
N5 C6 C41 C46 40.0(3) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
C6 C41 C42 C43 177.0(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
C44 C45 C46 C41 0.1(4) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
C6 C41 C46 C45 -177.3(2) . . . . ?
