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#$Date: 2025-10-28 10:31:35 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576086.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_1576086
loop_
_publ_author_name
'Chakraborty, Soumi'
'Agyekum, Kianna'
'Kim, Dooyoung'
'Teets, Thomas S.'
_publ_section_title
;
 Ligand substituents modulate excited-state lifetime and energy-transfer
 reactivity in Cu(i) photosensitizers supported by salicylaldimine and
 isocyanide ligands
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07286G
_journal_year                    2025
_chemical_formula_sum            'C27 H29 Cu N2 O'
_chemical_formula_weight         461.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6043(9)
_cell_length_b                   18.9057(12)
_cell_length_c                   19.2930(13)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.19
_cell_volume                     4597.4(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, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18232
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.382
_diffrn_reflns_theta_min         4.584
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6763
_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            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       rock
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0302
_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)+(0.0449P)²+2.4026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4073
_reflns_number_total             4147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07286g9.cif
_cod_data_source_block           Cu5
_cod_database_code               1576086
_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   0.623
_shelx_estimated_absorpt_t_max   0.698
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Cu1 Cu 0.58642(2) 0.45750(2) 0.46192(2) 0.02316(9) Uani 1 1 d . . . . .
O1 O 0.68472(9) 0.44010(6) 0.53661(5) 0.0287(2) Uani 1 1 d . . . . .
N1 N 0.66380(9) 0.53804(6) 0.41980(6) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.39977(9) 0.36916(6) 0.42401(6) 0.0227(3) Uani 1 1 d . . . . .
C17 C 0.26973(11) 0.27804(7) 0.44227(8) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.75224(11) 0.56031(7) 0.44743(7) 0.0207(3) Uani 1 1 d . . . . .
H7 H 0.784839 0.599408 0.424997 0.025 Uiso 1 1 calc R U . . .
C8 C 0.62392(11) 0.57494(7) 0.36044(7) 0.0200(3) Uani 1 1 d . . . . .
C16 C 0.31263(11) 0.33081(7) 0.39954(8) 0.0214(3) Uani 1 1 d . . . . .
C9 C 0.51527(11) 0.57086(7) 0.34670(8) 0.0233(3) Uani 1 1 d . . . . .
H9 H 0.470416 0.544371 0.376573 0.028 Uiso 1 1 calc R U . . .
C1 C 0.77022(12) 0.47596(8) 0.54880(8) 0.0227(3) Uani 1 1 d . . . . .
C25 C 0.31806(12) 0.26199(7) 0.51259(8) 0.0248(3) Uani 1 1 d . . . . .
H25 H 0.344823 0.307542 0.532300 0.030 Uiso 1 1 calc R U . . .
C5 C 0.90077(12) 0.56944(8) 0.52551(8) 0.0257(3) Uani 1 1 d . . . . .
H5 H 0.924239 0.607718 0.497529 0.031 Uiso 1 1 calc R U . . .
C6 C 0.80640(11) 0.53363(7) 0.50692(7) 0.0206(3) Uani 1 1 d . . . . .
C21 C 0.27378(11) 0.34804(7) 0.33352(8) 0.0242(3) Uani 1 1 d . . . . .
C13 C 0.47258(12) 0.60526(8) 0.28971(8) 0.0260(3) Uani 1 1 d . . . . .
H13 H 0.398729 0.601140 0.280736 0.031 Uiso 1 1 calc R U . . .
C11 C 0.64307(13) 0.64961(8) 0.25954(7) 0.0260(3) Uani 1 1 d . . . . .
H11 H 0.687590 0.677088 0.230315 0.031 Uiso 1 1 calc R U . . .
C10 C 0.68703(12) 0.61419(8) 0.31561(7) 0.0243(3) Uani 1 1 d . . . . .
H10 H 0.761334 0.616820 0.323476 0.029 Uiso 1 1 calc R U . . .
C12 C 0.53493(12) 0.64564(7) 0.24530(8) 0.0241(3) Uani 1 1 d . . . . .
C15 C 0.47194(12) 0.40379(7) 0.43966(8) 0.0240(3) Uani 1 1 d . . . . .
C18 C 0.18288(12) 0.24143(8) 0.41618(9) 0.0288(3) Uani 1 1 d . . . . .
H18 H 0.152064 0.204358 0.442641 0.035 Uiso 1 1 calc R U . . .
C3 C 0.92400(13) 0.49442(9) 0.62345(9) 0.0315(4) Uani 1 1 d . . . . .
H3 H 0.963730 0.480825 0.663113 0.038 Uiso 1 1 calc R U . . .
C4 C 0.95961(13) 0.55086(8) 0.58251(9) 0.0297(3) Uani 1 1 d . . . . .
H4 H 1.022830 0.575614 0.593930 0.036 Uiso 1 1 calc R U . . .
C2 C 0.83294(14) 0.45850(8) 0.60729(9) 0.0303(4) Uani 1 1 d . . . . .
H2 H 0.811087 0.420592 0.636287 0.036 Uiso 1 1 calc R U . . .
C20 C 0.18517(13) 0.31059(8) 0.31130(9) 0.0304(3) Uani 1 1 d . . . . .
H20 H 0.154768 0.321085 0.267434 0.036 Uiso 1 1 calc R U . . .
C22 C 0.32841(13) 0.40369(8) 0.28943(8) 0.0304(3) Uani 1 1 d . . . . .
H22 H 0.347230 0.444207 0.320401 0.037 Uiso 1 1 calc R U . . .
C14 C 0.48808(14) 0.68293(8) 0.18339(8) 0.0322(3) Uani 1 1 d . . . . .
H14A H 0.474969 0.648539 0.146358 0.048 Uiso 1 1 calc R U . . .
H14B H 0.537765 0.719068 0.166873 0.048 Uiso 1 1 calc R U . . .
H14C H 0.421055 0.705430 0.196676 0.048 Uiso 1 1 calc R U . . .
C19 C 0.14074(13) 0.25844(8) 0.35197(9) 0.0335(4) Uani 1 1 d . . . . .
H19 H 0.080086 0.233690 0.335651 0.040 Uiso 1 1 calc R U . . .
C26 C 0.41320(13) 0.21223(9) 0.50456(9) 0.0340(4) Uani 1 1 d . . . . .
H26A H 0.389271 0.166990 0.485307 0.051 Uiso 1 1 calc R U . . .
H26B H 0.445869 0.204217 0.549980 0.051 Uiso 1 1 calc R U . . .
H26C H 0.465323 0.233647 0.473251 0.051 Uiso 1 1 calc R U . . .
C27 C 0.23836(15) 0.23105(10) 0.56420(9) 0.0380(4) Uani 1 1 d . . . . .
H27A H 0.175974 0.261864 0.566856 0.057 Uiso 1 1 calc R U . . .
H27B H 0.271428 0.227626 0.610052 0.057 Uiso 1 1 calc R U . . .
H27C H 0.216654 0.183838 0.548743 0.057 Uiso 1 1 calc R U . . .
C23 C 0.43204(15) 0.37401(11) 0.25940(10) 0.0421(4) Uani 1 1 d . . . . .
H23A H 0.477284 0.357090 0.297238 0.063 Uiso 1 1 calc R U . . .
H23B H 0.469128 0.411306 0.233759 0.063 Uiso 1 1 calc R U . . .
H23C H 0.415870 0.334687 0.228037 0.063 Uiso 1 1 calc R U . . .
C24 C 0.25978(17) 0.43256(10) 0.23080(10) 0.0449(4) Uani 1 1 d . . . . .
H24A H 0.245685 0.394855 0.197186 0.067 Uiso 1 1 calc R U . . .
H24B H 0.297049 0.471510 0.207768 0.067 Uiso 1 1 calc R U . . .
H24C H 0.192492 0.449873 0.249780 0.067 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 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
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
C15 Cu1 O1 126.28(6) . . ?
C15 Cu1 N1 136.35(6) . . ?
O1 Cu1 N1 96.96(5) . . ?
C1 O1 Cu1 125.53(9) . . ?
C7 N1 C8 117.98(12) . . ?
C7 N1 Cu1 120.04(10) . . ?
C8 N1 Cu1 121.95(9) . . ?
C15 N2 C16 174.84(14) . . ?
C18 C17 C16 116.43(14) . . ?
C18 C17 C25 122.71(13) . . ?
C16 C17 C25 120.85(13) . . ?
N1 C7 C6 128.51(13) . . ?
N1 C7 H7 115.7 . . ?
C6 C7 H7 115.7 . . ?
C10 C8 C9 118.20(13) . . ?
C10 C8 N1 123.83(13) . . ?
C9 C8 N1 117.96(12) . . ?
N2 C16 C17 118.25(13) . . ?
N2 C16 C21 117.41(13) . . ?
C17 C16 C21 124.35(13) . . ?
C13 C9 C8 120.34(13) . . ?
C13 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
O1 C1 C2 119.15(13) . . ?
O1 C1 C6 124.16(13) . . ?
C2 C1 C6 116.69(14) . . ?
C17 C25 C27 113.24(13) . . ?
C17 C25 C26 110.27(12) . . ?
C27 C25 C26 110.17(14) . . ?
C17 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C4 C5 C6 122.34(14) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 115.89(13) . . ?
C5 C6 C1 119.29(13) . . ?
C7 C6 C1 124.79(13) . . ?
C20 C21 C16 116.23(14) . . ?
C20 C21 C22 123.00(14) . . ?
C16 C21 C22 120.75(13) . . ?
C9 C13 C12 121.79(14) . . ?
C9 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C10 C11 C12 121.24(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C10 C8 120.94(14) . . ?
C11 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
C13 C12 C11 117.46(13) . . ?
C13 C12 C14 121.57(14) . . ?
C11 C12 C14 120.96(14) . . ?
N2 C15 Cu1 178.49(14) . . ?
C19 C18 C17 120.67(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C2 C3 C4 121.18(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.26(14) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C3 C2 C1 122.24(15) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C19 C20 C21 121.00(15) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C21 C22 C24 113.97(15) . . ?
C21 C22 C23 110.12(13) . . ?
C24 C22 C23 109.49(15) . . ?
C21 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C19 C18 121.26(14) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Cu1 C15 1.8160(15) . ?
Cu1 O1 1.9288(11) . ?
Cu1 N1 1.9824(11) . ?
O1 C1 1.2947(19) . ?
N1 C7 1.3053(19) . ?
N1 C8 1.4322(18) . ?
N2 C15 1.1606(19) . ?
N2 C16 1.3982(18) . ?
C17 C18 1.390(2) . ?
C17 C16 1.403(2) . ?
C17 C25 1.518(2) . ?
C7 C6 1.428(2) . ?
C7 H7 0.9500 . ?
C8 C10 1.390(2) . ?
C8 C9 1.397(2) . ?
C16 C21 1.403(2) . ?
C9 C13 1.386(2) . ?
C9 H9 0.9500 . ?
C1 C2 1.417(2) . ?
C1 C6 1.432(2) . ?
C25 C27 1.531(2) . ?
C25 C26 1.532(2) . ?
C25 H25 1.0000 . ?
C5 C4 1.372(2) . ?
C5 C6 1.415(2) . ?
C5 H5 0.9500 . ?
C21 C20 1.390(2) . ?
C21 C22 1.518(2) . ?
C13 C12 1.391(2) . ?
C13 H13 0.9500 . ?
C11 C10 1.388(2) . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 C14 1.508(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C3 C2 1.369(2) . ?
C3 C4 1.401(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C20 C19 1.379(2) . ?
C20 H20 0.9500 . ?
C22 C24 1.525(2) . ?
C22 C23 1.535(2) . ?
C22 H22 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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
C8 N1 C7 C6 178.65(13) . . . . ?
Cu1 N1 C7 C6 0.7(2) . . . . ?
C7 N1 C8 C10 24.36(19) . . . . ?
Cu1 N1 C8 C10 -157.72(11) . . . . ?
C7 N1 C8 C9 -155.97(13) . . . . ?
Cu1 N1 C8 C9 21.95(16) . . . . ?
C18 C17 C16 N2 179.67(13) . . . . ?
C25 C17 C16 N2 -1.23(19) . . . . ?
C18 C17 C16 C21 -0.2(2) . . . . ?
C25 C17 C16 C21 178.92(13) . . . . ?
C10 C8 C9 C13 0.0(2) . . . . ?
N1 C8 C9 C13 -179.66(12) . . . . ?
Cu1 O1 C1 C2 177.77(11) . . . . ?
Cu1 O1 C1 C6 -1.7(2) . . . . ?
C18 C17 C25 C27 -27.6(2) . . . . ?
C16 C17 C25 C27 153.33(14) . . . . ?
C18 C17 C25 C26 96.33(17) . . . . ?
C16 C17 C25 C26 -82.72(16) . . . . ?
C4 C5 C6 C7 178.25(15) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
N1 C7 C6 C5 -179.07(14) . . . . ?
N1 C7 C6 C1 -1.1(2) . . . . ?
O1 C1 C6 C5 179.51(14) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
O1 C1 C6 C7 1.6(2) . . . . ?
C2 C1 C6 C7 -177.91(14) . . . . ?
N2 C16 C21 C20 -178.13(12) . . . . ?
C17 C16 C21 C20 1.7(2) . . . . ?
N2 C16 C21 C22 3.02(19) . . . . ?
C17 C16 C21 C22 -177.13(13) . . . . ?
C8 C9 C13 C12 -1.2(2) . . . . ?
C12 C11 C10 C8 -1.6(2) . . . . ?
C9 C8 C10 C11 1.3(2) . . . . ?
N1 C8 C10 C11 -179.01(13) . . . . ?
C9 C13 C12 C11 0.9(2) . . . . ?
C9 C13 C12 C14 179.99(14) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C10 C11 C12 C14 -178.63(14) . . . . ?
C16 C17 C18 C19 -1.6(2) . . . . ?
C25 C17 C18 C19 179.32(14) . . . . ?
C6 C5 C4 C3 -0.1(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
O1 C1 C2 C3 -179.68(15) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C16 C21 C20 C19 -1.5(2) . . . . ?
C22 C21 C20 C19 177.30(14) . . . . ?
C20 C21 C22 C24 19.3(2) . . . . ?
C16 C21 C22 C24 -161.98(14) . . . . ?
C20 C21 C22 C23 -104.24(17) . . . . ?
C16 C21 C22 C23 74.54(18) . . . . ?
C21 C20 C19 C18 -0.2(2) . . . . ?
C17 C18 C19 C20 1.8(2) . . . . ?
