#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:36:46 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134176.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_7134176
loop_
_publ_author_name
'Hruzd, Mariia'
'Kleynemeyer, Sabrina L.'
'Michon, Christophe'
'Bastin, Stéphanie'
'Pollet, Eric'
'Ritleng, Vincent'
'Sortais, Jean-Baptiste'
_publ_section_title
;
 Thioether-NHC bidentate manganese complexes as efficient phosphine-free
 catalysts for hydrogenation at room temperature.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2969
_journal_page_last               2972
_journal_paper_doi               10.1039/d4cc06627h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C21 H26 Br Mn N2 O3 S'
_chemical_formula_sum            'C21 H26 Br Mn N2 O3 S'
_chemical_formula_weight         521.35
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-02 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.904(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7798(7)
_cell_length_b                   8.0924(3)
_cell_length_c                   18.2707(8)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.68
_cell_measurement_theta_min      2.86
_cell_volume                     2282.93(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.993
_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       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24271
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.759
_diffrn_reflns_theta_max         66.759
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    7.803
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0657
_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)+(0.1487P)²+3.7043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3561
_reflns_number_total             4019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06627h2.cif
_cod_data_source_block           emcmh231011-02
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7134175--7134178.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134176
_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   0.304
_shelx_estimated_absorpt_t_max   0.454
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
Mn1 Mn 0.23997(4) 0.63492(8) 0.27384(4) 0.0136(3) Uani 1 1 d . . . . .
Br1 Br 0.14904(3) 0.54448(7) 0.36582(3) 0.0281(2) Uani 1 1 d . . . . .
S1 S 0.10808(7) 0.72198(14) 0.19179(6) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.1100(3) 0.7525(7) 0.0910(3) 0.0255(11) Uani 1 1 d . . . . .
C2 C 0.1653(4) 0.8999(8) 0.0784(3) 0.0343(13) Uani 1 1 d . . . . .
H2A H 0.175364 0.896619 0.027273 0.051 Uiso 1 1 calc R U . . .
H2B H 0.220970 0.895370 0.114050 0.051 Uiso 1 1 calc R U . . .
H2C H 0.135222 1.002553 0.085846 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0159(4) 0.7753(8) 0.0494(3) 0.0340(13) Uani 1 1 d . . . . .
H3A H -0.010643 0.865915 0.072390 0.051 Uiso 1 1 calc R U . . .
H3B H -0.016543 0.673126 0.052477 0.051 Uiso 1 1 calc R U . . .
H3C H 0.014631 0.801583 -0.003132 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1470(4) 0.5934(8) 0.0643(3) 0.0329(12) Uani 1 1 d . . . . .
H4A H 0.136836 0.593236 0.009552 0.049 Uiso 1 1 calc R U . . .
H4B H 0.118357 0.497478 0.081289 0.049 Uiso 1 1 calc R U . . .
H4C H 0.209345 0.587888 0.085012 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0788(3) 0.9281(7) 0.2179(3) 0.0256(11) Uani 1 1 d . . . . .
H5A H 0.114017 1.011588 0.198102 0.031 Uiso 1 1 calc R U . . .
H5B H 0.017003 0.949625 0.195965 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0942(3) 0.9422(6) 0.3024(3) 0.0246(11) Uani 1 1 d . . . . .
H6A H 0.060934 1.037083 0.316043 0.030 Uiso 1 1 calc R U . . .
H6B H 0.073175 0.840806 0.323233 0.030 Uiso 1 1 calc R U . . .
N1 N 0.1866(3) 0.9653(5) 0.3350(2) 0.0172(8) Uani 1 1 d . . . . .
C7 C 0.2510(3) 0.8591(5) 0.3289(2) 0.0145(9) Uani 1 1 d . . . . .
N2 N 0.3233(3) 0.9370(5) 0.3683(2) 0.0153(8) Uani 1 1 d . . . . .
C8 C 0.3024(3) 1.0854(6) 0.3976(3) 0.0223(10) Uani 1 1 d . . . . .
H8 H 0.341783 1.160245 0.426857 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2170(3) 1.1042(6) 0.3774(3) 0.0240(11) Uani 1 1 d . . . . .
H9 H 0.183533 1.193958 0.389501 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4113(3) 0.8764(5) 0.3832(3) 0.0149(9) Uani 1 1 d . . . . .
C11 C 0.4664(3) 0.9236(6) 0.3358(3) 0.0173(9) Uani 1 1 d . . . . .
C12 C 0.5509(3) 0.8624(6) 0.3533(3) 0.0188(10) Uani 1 1 d . . . . .
H12 H 0.589755 0.891021 0.322005 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5804(3) 0.7616(6) 0.4148(3) 0.0175(9) Uani 1 1 d . . . . .
C14 C 0.5241(3) 0.7239(6) 0.4617(2) 0.0169(9) Uani 1 1 d . . . . .
H14 H 0.543834 0.657091 0.504565 0.020 Uiso 1 1 calc R U . . .
C15 C 0.4389(3) 0.7826(5) 0.4470(2) 0.0152(9) Uani 1 1 d . . . . .
C16 C 0.4393(4) 1.0434(6) 0.2731(3) 0.0255(11) Uani 1 1 d . . . . .
H16A H 0.458309 1.154760 0.290154 0.038 Uiso 1 1 calc R U . . .
H16B H 0.376115 1.041749 0.257026 0.038 Uiso 1 1 calc R U . . .
H16C H 0.465800 1.012260 0.231087 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6718(3) 0.6939(7) 0.4298(3) 0.0275(11) Uani 1 1 d . . . . .
H17A H 0.682543 0.639971 0.384526 0.041 Uiso 1 1 calc R U . . .
H17B H 0.678850 0.613273 0.470600 0.041 Uiso 1 1 calc R U . . .
H17C H 0.713041 0.784603 0.443849 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3800(3) 0.7437(7) 0.5007(3) 0.0228(10) Uani 1 1 d . . . . .
H18A H 0.367536 0.845572 0.525555 0.034 Uiso 1 1 calc R U . . .
H18B H 0.408690 0.664491 0.538348 0.034 Uiso 1 1 calc R U . . .
H18C H 0.325736 0.696060 0.472954 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3318(3) 0.5348(6) 0.3333(3) 0.0188(10) Uani 1 1 d . . . . .
O1 O 0.3878(2) 0.4576(4) 0.3645(2) 0.0265(8) Uani 1 1 d . . . . .
C20 C 0.3109(3) 0.6979(6) 0.2144(3) 0.0199(10) Uani 1 1 d . . . . .
O2 O 0.3600(2) 0.7308(5) 0.17784(19) 0.0263(8) Uani 1 1 d . . . . .
C21 C 0.2189(3) 0.4319(6) 0.2303(3) 0.0217(10) Uani 1 1 d . . . . .
O3 O 0.2073(3) 0.3017(5) 0.2062(2) 0.0342(9) Uani 1 1 d . . . . .
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C20 Mn1 C19 88.2(2) . . ?
C20 Mn1 C21 94.2(2) . . ?
C19 Mn1 C21 84.8(2) . . ?
C20 Mn1 C7 92.59(19) . . ?
C19 Mn1 C7 97.14(19) . . ?
C21 Mn1 C7 173.0(2) . . ?
C20 Mn1 S1 96.18(16) . . ?
C19 Mn1 S1 170.41(15) . . ?
C21 Mn1 S1 86.32(17) . . ?
C7 Mn1 S1 91.22(13) . . ?
C20 Mn1 Br1 175.81(16) . . ?
C19 Mn1 Br1 88.03(15) . . ?
C21 Mn1 Br1 87.23(15) . . ?
C7 Mn1 Br1 86.16(12) . . ?
S1 Mn1 Br1 87.84(4) . . ?
C5 S1 C1 101.2(2) . . ?
C5 S1 Mn1 109.79(17) . . ?
C1 S1 Mn1 117.80(17) . . ?
C2 C1 C3 110.9(5) . . ?
C2 C1 C4 109.9(4) . . ?
C3 C1 C4 109.7(5) . . ?
C2 C1 S1 112.3(4) . . ?
C3 C1 S1 107.1(4) . . ?
C4 C1 S1 106.7(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S1 109.9(4) . . ?
C6 C5 H5A 109.7 . . ?
S1 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
S1 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C5 111.0(4) . . ?
N1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 N1 C9 112.4(4) . . ?
C7 N1 C6 125.8(4) . . ?
C9 N1 C6 121.8(4) . . ?
N1 C7 N2 102.8(4) . . ?
N1 C7 Mn1 127.6(3) . . ?
N2 C7 Mn1 129.6(3) . . ?
C7 N2 C8 111.3(4) . . ?
C7 N2 C10 127.3(4) . . ?
C8 N2 C10 121.3(4) . . ?
C9 C8 N2 107.6(4) . . ?
C9 C8 H8 126.2 . . ?
N2 C8 H8 126.2 . . ?
C8 C9 N1 105.9(4) . . ?
C8 C9 H9 127.1 . . ?
N1 C9 H9 127.1 . . ?
C15 C10 C11 122.8(4) . . ?
C15 C10 N2 118.0(4) . . ?
C11 C10 N2 119.1(4) . . ?
C12 C11 C10 116.5(4) . . ?
C12 C11 C16 120.9(4) . . ?
C10 C11 C16 122.4(4) . . ?
C13 C12 C11 122.6(4) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C17 120.4(4) . . ?
C14 C13 C17 121.0(4) . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 118.1(4) . . ?
C10 C15 C18 122.0(4) . . ?
C14 C15 C18 119.9(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 Mn1 171.9(4) . . ?
O2 C20 Mn1 175.8(4) . . ?
O3 C21 Mn1 176.9(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
Mn1 C20 1.788(5) . ?
Mn1 C19 1.813(5) . ?
Mn1 C21 1.825(5) . ?
Mn1 C7 2.064(4) . ?
Mn1 S1 2.4059(13) . ?
Mn1 Br1 2.5325(8) . ?
S1 C5 1.821(5) . ?
S1 C1 1.864(5) . ?
C1 C2 1.524(8) . ?
C1 C3 1.533(7) . ?
C1 C4 1.534(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.516(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.470(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1 C7 1.352(6) . ?
N1 C9 1.393(6) . ?
C7 N2 1.372(6) . ?
N2 C8 1.382(6) . ?
N2 C10 1.444(6) . ?
C8 C9 1.331(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.384(6) . ?
C10 C11 1.401(6) . ?
C11 C12 1.396(7) . ?
C11 C16 1.494(7) . ?
C12 C13 1.388(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(7) . ?
C13 C17 1.514(6) . ?
C14 C15 1.398(7) . ?
C14 H14 0.9500 . ?
C15 C18 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O1 1.135(6) . ?
C20 O2 1.153(6) . ?
C21 O3 1.143(7) . ?
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
C5 S1 C1 C2 51.4(4) . . . . ?
Mn1 S1 C1 C2 -68.3(4) . . . . ?
C5 S1 C1 C3 -70.7(4) . . . . ?
Mn1 S1 C1 C3 169.7(3) . . . . ?
C5 S1 C1 C4 171.9(4) . . . . ?
Mn1 S1 C1 C4 52.2(4) . . . . ?
C1 S1 C5 C6 -166.6(4) . . . . ?
Mn1 S1 C5 C6 -41.4(4) . . . . ?
S1 C5 C6 N1 77.9(5) . . . . ?
C5 C6 N1 C7 -60.2(6) . . . . ?
C5 C6 N1 C9 120.5(5) . . . . ?
C9 N1 C7 N2 -0.7(5) . . . . ?
C6 N1 C7 N2 179.9(4) . . . . ?
C9 N1 C7 Mn1 178.8(3) . . . . ?
C6 N1 C7 Mn1 -0.5(7) . . . . ?
N1 C7 N2 C8 0.5(5) . . . . ?
Mn1 C7 N2 C8 -179.1(3) . . . . ?
N1 C7 N2 C10 177.3(4) . . . . ?
Mn1 C7 N2 C10 -2.3(7) . . . . ?
C7 N2 C8 C9 0.0(6) . . . . ?
C10 N2 C8 C9 -177.1(4) . . . . ?
N2 C8 C9 N1 -0.4(6) . . . . ?
C7 N1 C9 C8 0.7(6) . . . . ?
C6 N1 C9 C8 -179.9(4) . . . . ?
C7 N2 C10 C15 -89.2(6) . . . . ?
C8 N2 C10 C15 87.3(5) . . . . ?
C7 N2 C10 C11 95.1(5) . . . . ?
C8 N2 C10 C11 -88.4(5) . . . . ?
C15 C10 C11 C12 3.9(7) . . . . ?
N2 C10 C11 C12 179.4(4) . . . . ?
C15 C10 C11 C16 -171.4(4) . . . . ?
N2 C10 C11 C16 4.1(7) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C16 C11 C12 C13 174.7(4) . . . . ?
C11 C12 C13 C14 -1.8(7) . . . . ?
C11 C12 C13 C17 177.9(4) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C17 C13 C14 C15 -178.3(4) . . . . ?
C11 C10 C15 C14 -4.3(7) . . . . ?
N2 C10 C15 C14 -179.9(4) . . . . ?
C11 C10 C15 C18 175.3(4) . . . . ?
N2 C10 C15 C18 -0.3(6) . . . . ?
C13 C14 C15 C10 1.5(7) . . . . ?
C13 C14 C15 C18 -178.1(4) . . . . ?
