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#$Date: 2024-12-06 17:19:02 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133891.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_7133891
loop_
_publ_author_name
'Clark, Ella F.'
'Dunstan, Estelle'
'Kociok-Köhn, Gabriele'
'Buchard, Antoine'
_publ_section_title
;
 Aminophosphonium organocatalysts for the ring-opening copolymerisation of
 epoxide and cyclic anhydride.
;
_journal_issue                   89
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13067
_journal_page_last               13070
_journal_paper_doi               10.1039/d4cc03947e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C22 H26 N2 P, Br '
_chemical_formula_sum            'C22 H26 Br N2 P'
_chemical_formula_weight         429.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-30 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.865(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4539(5)
_cell_length_b                   16.8444(9)
_cell_length_c                   13.8253(8)
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5550
_cell_measurement_theta_min      3.3850
_cell_volume                     2070.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.133
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.641
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0494
_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)+(0.0783P)²+5.8002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3891
_reflns_number_total             4729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03947e2.cif
_cod_data_source_block           e23ab7a
_cod_depositor_comments
'Adding full bibliography for 7133891--7133892.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133891
_shelx_shelxl_version_number     2019/3
_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   0.350
_shelx_estimated_absorpt_t_max   0.834
_oxdiff_exptl_absorpt_empirical_full_min 0.866
_oxdiff_exptl_absorpt_empirical_full_max 1.367
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br Br 0.08033(5) 0.65129(2) 0.29666(3) 0.02559(15) Uani 1 1 d . . . . .
P P 0.31709(9) 0.43359(5) 0.28521(6) 0.00933(18) Uani 1 1 d . . . . .
N1 N 0.3370(3) 0.52882(17) 0.2886(2) 0.0139(6) Uani 1 1 d D . . . .
H1 H 0.265(4) 0.560(2) 0.282(3) 0.022(12) Uiso 1 1 d D . . . .
N2 N 0.5216(3) 0.56534(19) 0.1501(2) 0.0171(6) Uani 1 1 d . . . . .
C1 C 0.2574(4) 0.3970(2) 0.3870(3) 0.0113(6) Uani 1 1 d . . . . .
C2 C 0.1888(4) 0.4481(2) 0.4378(3) 0.0134(7) Uani 1 1 d . . . . .
H2 H 0.174602 0.502522 0.419152 0.016 Uiso 1 1 calc R U . . .
C3 C 0.1420(4) 0.4187(2) 0.5153(3) 0.0162(7) Uani 1 1 d . . . . .
H3 H 0.095913 0.453309 0.550036 0.019 Uiso 1 1 calc R U . . .
C4 C 0.1614(4) 0.3393(2) 0.5428(3) 0.0176(7) Uani 1 1 d . . . . .
H4 H 0.129385 0.319793 0.596485 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2276(4) 0.2883(2) 0.4921(3) 0.0186(7) Uani 1 1 d . . . . .
H5 H 0.239960 0.233713 0.510291 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2759(4) 0.3173(2) 0.4144(3) 0.0179(7) Uani 1 1 d . . . . .
H6 H 0.321711 0.282429 0.379767 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1776(4) 0.4067(2) 0.1655(2) 0.0107(6) Uani 1 1 d . . . . .
C8 C 0.0619(4) 0.3534(2) 0.1605(3) 0.0153(7) Uani 1 1 d . . . . .
H8 H 0.054841 0.330780 0.221567 0.018 Uiso 1 1 calc R U . . .
C9 C -0.0429(4) 0.3339(2) 0.0652(3) 0.0191(7) Uani 1 1 d . . . . .
H9 H -0.122082 0.297949 0.061208 0.023 Uiso 1 1 calc R U . . .
C10 C -0.0320(4) 0.3669(2) -0.0241(3) 0.0181(7) Uani 1 1 d . . . . .
H10 H -0.103920 0.353500 -0.088969 0.022 Uiso 1 1 calc R U . . .
C11 C 0.0835(4) 0.4192(2) -0.0189(3) 0.0165(7) Uani 1 1 d . . . . .
H11 H 0.090889 0.441031 -0.080370 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1880(4) 0.4399(2) 0.0749(3) 0.0131(7) Uani 1 1 d . . . . .
H12 H 0.266194 0.476320 0.078211 0.016 Uiso 1 1 calc R U . . .
C13 C 0.4931(4) 0.3863(2) 0.3002(3) 0.0119(6) Uani 1 1 d . . . . .
C14 C 0.5212(4) 0.3510(2) 0.2168(3) 0.0155(7) Uani 1 1 d . . . . .
H14 H 0.446015 0.351418 0.150474 0.019 Uiso 1 1 calc R U . . .
C15 C 0.6591(4) 0.3156(2) 0.2314(3) 0.0205(8) Uani 1 1 d . . . . .
H15 H 0.677939 0.290936 0.175125 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7701(4) 0.3158(2) 0.3281(3) 0.0201(8) Uani 1 1 d . . . . .
H16 H 0.865091 0.292194 0.337450 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7429(4) 0.3504(2) 0.4106(3) 0.0205(8) Uani 1 1 d . . . . .
H17 H 0.818930 0.350331 0.476584 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6042(4) 0.3852(2) 0.3973(3) 0.0170(7) Uani 1 1 d . . . . .
H18 H 0.584977 0.408238 0.454279 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4739(4) 0.5767(2) 0.3160(3) 0.0154(7) Uani 1 1 d . . . . .
H19A H 0.562367 0.542022 0.346524 0.019 Uiso 1 1 calc R U . . .
H19B H 0.472265 0.616433 0.368425 0.019 Uiso 1 1 calc R U . . .
C20 C 0.4892(4) 0.6194(2) 0.2229(3) 0.0168(7) Uani 1 1 d . . . . .
H20A H 0.394620 0.648246 0.187126 0.020 Uiso 1 1 calc R U . . .
H20B H 0.570999 0.659043 0.246739 0.020 Uiso 1 1 calc R U . . .
C21 C 0.6782(4) 0.5379(3) 0.1889(3) 0.0280(9) Uani 1 1 d . . . . .
H21A H 0.697126 0.503130 0.137798 0.042 Uiso 1 1 calc R U . . .
H21B H 0.696209 0.508569 0.253148 0.042 Uiso 1 1 calc R U . . .
H21C H 0.745824 0.583809 0.201610 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4912(6) 0.6059(3) 0.0513(3) 0.0318(10) Uani 1 1 d . . . . .
H22A H 0.514078 0.570156 0.002655 0.048 Uiso 1 1 calc R U . . .
H22B H 0.554272 0.653485 0.061223 0.048 Uiso 1 1 calc R U . . .
H22C H 0.384977 0.621269 0.023913 0.048 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'
P P 0.1023 0.0942 '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
N1 P C7 108.73(16) . . ?
N1 P C13 110.13(15) . . ?
C7 P C13 110.95(15) . . ?
N1 P C1 112.53(16) . . ?
C7 P C1 108.00(15) . . ?
C13 P C1 106.49(15) . . ?
C19 N1 P 129.8(2) . . ?
C19 N1 H1 107(3) . . ?
P N1 H1 122(3) . . ?
C20 N2 C22 109.3(3) . . ?
C20 N2 C21 111.4(3) . . ?
C22 N2 C21 110.0(3) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 P 120.1(3) . . ?
C2 C1 P 120.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 P 121.8(3) . . ?
C12 C7 P 118.1(2) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C18 C13 C14 119.7(3) . . ?
C18 C13 P 118.9(3) . . ?
C14 C13 P 121.5(3) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
N1 C19 C20 111.8(3) . . ?
N1 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
N2 C20 C19 113.0(3) . . ?
N2 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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
P N1 1.614(3) . ?
P C7 1.789(3) . ?
P C13 1.792(3) . ?
P C1 1.795(3) . ?
N1 C19 1.462(4) . ?
N1 H1 0.835(19) . ?
N2 C20 1.465(5) . ?
N2 C22 1.466(5) . ?
N2 C21 1.467(5) . ?
C1 C6 1.389(5) . ?
C1 C2 1.401(5) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C12 1.405(5) . ?
C8 C9 1.392(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(5) . ?
C13 C14 1.401(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.523(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Br 0.835(19) 2.39(2) 3.215(3) 169(4) . yes
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
C7 P N1 C19 -131.6(3) . . . . ?
C13 P N1 C19 -9.9(4) . . . . ?
C1 P N1 C19 108.8(3) . . . . ?
N1 P C1 C6 -161.4(3) . . . . ?
C7 P C1 C6 78.6(3) . . . . ?
C13 P C1 C6 -40.7(3) . . . . ?
N1 P C1 C2 20.0(3) . . . . ?
C7 P C1 C2 -100.0(3) . . . . ?
C13 P C1 C2 140.8(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
P C1 C2 C3 179.3(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
P C1 C6 C5 -179.0(3) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
N1 P C7 C8 -133.2(3) . . . . ?
C13 P C7 C8 105.5(3) . . . . ?
C1 P C7 C8 -10.8(3) . . . . ?
N1 P C7 C12 47.6(3) . . . . ?
C13 P C7 C12 -73.7(3) . . . . ?
C1 P C7 C12 170.0(3) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
P C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C7 0.8(5) . . . . ?
C8 C7 C12 C11 -0.4(5) . . . . ?
P C7 C12 C11 178.9(3) . . . . ?
N1 P C13 C18 74.3(3) . . . . ?
C7 P C13 C18 -165.3(3) . . . . ?
C1 P C13 C18 -48.0(3) . . . . ?
N1 P C13 C14 -105.5(3) . . . . ?
C7 P C13 C14 15.0(3) . . . . ?
C1 P C13 C14 132.3(3) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
P C13 C14 C15 179.6(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?
C14 C13 C18 C17 1.1(5) . . . . ?
P C13 C18 C17 -178.7(3) . . . . ?
P N1 C19 C20 110.5(3) . . . . ?
C22 N2 C20 C19 163.6(3) . . . . ?
C21 N2 C20 C19 -74.7(4) . . . . ?
N1 C19 C20 N2 -70.0(4) . . . . ?
