#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/79/7127950.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_7127950
loop_
_publ_author_name
'Monteiro, Jorge H. S. K.'
'Hiti, Ethan A.'
'Hardy, Emily E.'
'Wilkinson, Grant R.'
'Gorden, John D.'
'Gorden, Anne E. V.'
'de Bettencourt-Dias, Ana'
_publ_section_title
;
 New up-conversion luminescence in molecular cyano-substituted
 naphthylsalophen lanthanide(iii) complexes.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2551
_journal_page_last               2554
_journal_paper_doi               10.1039/d0cc08128k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         C29H19N3O
_chemical_formula_sum            'C29 H19 N3 O2'
_chemical_formula_weight         441.47
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-07 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.302(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8315(7)
_cell_length_b                   7.1085(4)
_cell_length_c                   27.6783(18)
_cell_measurement_reflns_used    5817
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      74.1470
_cell_measurement_theta_min      3.1934
_cell_volume                     2131.1(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection
'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31468
_diffrn_reflns_theta_full        72.11
_diffrn_reflns_theta_max         72.11
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS DIAMOND'
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin rod'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.237
_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     308
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0609
_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)+(0.0723P)²+1.4534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                2754
_reflns_number_total             4186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08128k2.cif
_cod_data_source_block           Ethan102519
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127950--7127951.cif.
;
_cod_database_code               7127950
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2 0.76327(16) 0.6622(3) 0.26372(6) 0.0371(5) Uani d . . . 1 . .
O O1 0.59230(17) 0.4377(3) 0.19197(6) 0.0384(5) Uani d . . . 1 . .
H H1 0.574689 0.44261 0.221461 0.058 Uiso calc U . R 1 . .
N N1 0.45709(19) 0.5017(3) 0.26819(7) 0.0313(5) Uani d . . . 1 . .
C C1 0.4963(2) 0.5013(4) 0.16567(9) 0.0345(6) Uani d . . . 1 . .
N N2 0.62965(18) 0.5917(3) 0.33690(7) 0.0294(5) Uani d . . . 1 . .
H H2B 0.640607 0.595841 0.305437 0.035 Uiso calc U . R 1 . .
C C2 0.5086(3) 0.4944(4) 0.11497(10) 0.0381(7) Uani d . . . 1 . .
H H2 0.581728 0.444359 0.101192 0.046 Uiso calc U . R 1 . .
C C3 0.4168(3) 0.5588(4) 0.08562(10) 0.0411(7) Uani d . . . 1 . .
H H3 0.427071 0.552975 0.051591 0.049 Uiso calc U . R 1 . .
C C4 0.3058(3) 0.6346(4) 0.10464(10) 0.0363(6) Uani d . . . 1 . .
C C5 0.2119(3) 0.7050(4) 0.07438(10) 0.0412(7) Uani d . . . 1 . .
H H5 0.223876 0.704381 0.040404 0.049 Uiso calc U . R 1 . .
C C6 0.1041(3) 0.7740(4) 0.09244(10) 0.0436(7) Uani d . . . 1 . .
H H6 0.041623 0.820139 0.071345 0.052 Uiso calc U . R 1 . .
C C7 0.0871(3) 0.7759(4) 0.14238(10) 0.0397(7) Uani d . . . 1 . .
H H7 0.01204 0.822974 0.155272 0.048 Uiso calc U . R 1 . .
C C8 0.1777(2) 0.7105(4) 0.17323(9) 0.0355(6) Uani d . . . 1 . .
H H8 0.164112 0.714242 0.207096 0.043 Uiso calc U . R 1 . .
C C9 0.2898(2) 0.6381(4) 0.15570(9) 0.0338(6) Uani d . . . 1 . .
N N3 0.3211(2) 0.3863(5) 0.50481(9) 0.0606(8) Uani d . . . 1 . .
C C10 0.3879(2) 0.5683(4) 0.18659(9) 0.0325(6) Uani d . . . 1 . .
C C11 0.3721(2) 0.5599(4) 0.23840(9) 0.0321(6) Uani d . . . 1 . .
H H11 0.295332 0.599083 0.251395 0.039 Uiso calc U . R 1 . .
C C12 0.4254(2) 0.4820(4) 0.31723(9) 0.0317(6) Uani d . . . 1 . .
C C13 0.3105(2) 0.4127(4) 0.33163(10) 0.0360(6) Uani d . . . 1 . .
H H13 0.251427 0.378415 0.307725 0.043 Uiso calc U . R 1 . .
C C14 0.2813(3) 0.3929(4) 0.37963(10) 0.0383(6) Uani d . . . 1 . .
H H14 0.202569 0.346764 0.388889 0.046 Uiso calc U . R 1 . .
C C15 0.3682(3) 0.4414(4) 0.41427(9) 0.0378(7) Uani d . . . 1 . .
C C16 0.4851(2) 0.5084(4) 0.40109(9) 0.0342(6) Uani d . . . 1 . .
H H16 0.543938 0.540739 0.425273 0.041 Uiso calc U . R 1 . .
C C17 0.5145(2) 0.5274(4) 0.35248(9) 0.0299(6) Uani d . . . 1 . .
C C18 0.7239(2) 0.6468(4) 0.36388(9) 0.0313(6) Uani d . . . 1 . .
H H18 0.715379 0.644045 0.398012 0.038 Uiso calc U . R 1 . .
C C19 0.8350(2) 0.7088(4) 0.34459(9) 0.0300(6) Uani d . . . 1 . .
C C20 0.9373(2) 0.7686(4) 0.37550(9) 0.0310(6) Uani d . . . 1 . .
C C21 0.9341(3) 0.7598(4) 0.42647(9) 0.0374(6) Uani d . . . 1 . .
H H21 0.862928 0.710989 0.441982 0.045 Uiso calc U . R 1 . .
C C22 1.0324(3) 0.8210(5) 0.45404(10) 0.0453(7) Uani d . . . 1 . .
H H22 1.028278 0.812911 0.488255 0.054 Uiso calc U . R 1 . .
C C23 1.1379(3) 0.8945(5) 0.43251(11) 0.0470(8) Uani d . . . 1 . .
H H23 1.204583 0.938744 0.451854 0.056 Uiso calc U . R 1 . .
C C24 1.1445(3) 0.9022(4) 0.38297(10) 0.0427(7) Uani d . . . 1 . .
H H24 1.216719 0.950944 0.368158 0.051 Uiso calc U . R 1 . .
C C25 1.0462(2) 0.8391(4) 0.35389(9) 0.0335(6) Uani d . . . 1 . .
C C26 1.0537(2) 0.8497(4) 0.30235(9) 0.0364(6) Uani d . . . 1 . .
H H26 1.126313 0.899277 0.288098 0.044 Uiso calc U . R 1 . .
C C27 0.9612(2) 0.7916(4) 0.27354(9) 0.0361(6) Uani d . . . 1 . .
H H27 0.970554 0.800505 0.239504 0.043 Uiso calc U . R 1 . .
C C28 0.8484(2) 0.7162(4) 0.29272(9) 0.0315(6) Uani d . . . 1 . .
C C29 0.3409(3) 0.4124(5) 0.46444(10) 0.0440(7) Uani d . . . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 . . 109.5 ?
C11 N1 C12 . . 117.9(2) ?
O1 C1 C10 . . 122.7(2) ?
O1 C1 C2 . . 116.8(2) ?
C10 C1 C2 . . 120.5(2) ?
C18 N2 C17 . . 127.6(2) ?
C18 N2 H2B . . 116.2 ?
C17 N2 H2B . . 116.2 ?
C3 C2 C1 . . 120.6(3) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C2 C3 C4 . . 121.6(3) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C5 C4 C3 . . 121.7(2) ?
C5 C4 C9 . . 119.6(3) ?
C3 C4 C9 . . 118.8(3) ?
C6 C5 C4 . . 121.8(3) ?
C6 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C5 C6 C7 . . 119.0(3) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
C8 C7 C6 . . 120.8(3) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C7 C8 C9 . . 121.5(2) ?
C7 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
C8 C9 C4 . . 117.3(2) ?
C8 C9 C10 . . 123.6(2) ?
C4 C9 C10 . . 119.1(2) ?
C1 C10 C11 . . 120.1(2) ?
C1 C10 C9 . . 119.2(2) ?
C11 C10 C9 . . 120.6(2) ?
N1 C11 C10 . . 123.7(2) ?
N1 C11 H11 . . 118.1 ?
C10 C11 H11 . . 118.1 ?
C13 C12 C17 . . 119.5(2) ?
C13 C12 N1 . . 122.1(2) ?
C17 C12 N1 . . 118.4(2) ?
C14 C13 C12 . . 121.4(2) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 119.0(3) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C14 C15 C16 . . 121.1(2) ?
C14 C15 C29 . . 119.4(3) ?
C16 C15 C29 . . 119.4(2) ?
C17 C16 C15 . . 119.8(2) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 N2 . . 122.6(2) ?
C16 C17 C12 . . 119.2(2) ?
N2 C17 C12 . . 118.1(2) ?
N2 C18 C19 . . 123.0(2) ?
N2 C18 H18 . . 118.5 ?
C19 C18 H18 . . 118.5 ?
C18 C19 C28 . . 119.0(2) ?
C18 C19 C20 . . 121.5(2) ?
C28 C19 C20 . . 119.4(2) ?
C21 C20 C25 . . 117.5(2) ?
C21 C20 C19 . . 123.4(2) ?
C25 C20 C19 . . 119.1(2) ?
C22 C21 C20 . . 121.1(3) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 C23 . . 121.0(3) ?
C21 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C24 C23 C22 . . 119.3(3) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
C23 C24 C25 . . 121.0(3) ?
C23 C24 H24 . . 119.5 ?
C25 C24 H24 . . 119.5 ?
C24 C25 C20 . . 120.1(2) ?
C24 C25 C26 . . 120.5(2) ?
C20 C25 C26 . . 119.4(2) ?
C27 C26 C25 . . 122.0(2) ?
C27 C26 H26 . . 119.0 ?
C25 C26 H26 . . 119.0 ?
C26 C27 C28 . . 121.9(2) ?
C26 C27 H27 . . 119.1 ?
C28 C27 H27 . . 119.1 ?
O2 C28 C27 . . 119.4(2) ?
O2 C28 C19 . . 122.5(2) ?
C27 C28 C19 . . 118.1(2) ?
N3 C29 C15 . . 178.4(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C28 . 1.278(3) ?
O1 C1 . 1.344(3) ?
O1 H1 . 0.84 ?
N1 C11 . 1.300(3) ?
N1 C12 . 1.409(3) ?
C1 C10 . 1.396(4) ?
C1 C2 . 1.411(4) ?
N2 C18 . 1.321(3) ?
N2 C17 . 1.398(3) ?
N2 H2B . 0.88 ?
C2 C3 . 1.360(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.421(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.406(4) ?
C4 C9 . 1.425(4) ?
C5 C6 . 1.364(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.396(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.378(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.407(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.449(4) ?
N3 C29 . 1.154(4) ?
C10 C11 . 1.446(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.398(4) ?
C12 C17 . 1.407(4) ?
C13 C14 . 1.375(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.403(4) ?
C15 C29 . 1.436(4) ?
C16 C17 . 1.391(3) ?
C16 H16 . 0.95 ?
C18 C19 . 1.390(4) ?
C18 H18 . 0.95 ?
C19 C28 . 1.445(3) ?
C19 C20 . 1.460(4) ?
C20 C21 . 1.413(3) ?
C20 C25 . 1.417(4) ?
C21 C22 . 1.378(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.393(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.375(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.406(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.431(4) ?
C26 C27 . 1.342(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.439(4) ?
C27 H27 . 0.95 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N1 . 0.84 1.87 2.614(3) 147.3 ?
N2 H2B O2 . 0.88 1.83 2.546(3) 137.4 ?
C13 H13 O2 2_645 0.95 2.51 3.279(3) 138.2 ?
C16 H16 N3 3_666 0.95 2.47 3.419(4) 173.3 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . -178.9(3) ?
C10 C1 C2 C3 . . . . 2.2(4) ?
C1 C2 C3 C4 . . . . -0.1(4) ?
C2 C3 C4 C5 . . . . 178.6(3) ?
C2 C3 C4 C9 . . . . -1.7(4) ?
C3 C4 C5 C6 . . . . 178.5(3) ?
C9 C4 C5 C6 . . . . -1.2(4) ?
C4 C5 C6 C7 . . . . 0.4(5) ?
C5 C6 C7 C8 . . . . 0.4(5) ?
C6 C7 C8 C9 . . . . -0.5(4) ?
C7 C8 C9 C4 . . . . -0.2(4) ?
C7 C8 C9 C10 . . . . 179.8(3) ?
C5 C4 C9 C8 . . . . 1.0(4) ?
C3 C4 C9 C8 . . . . -178.7(3) ?
C5 C4 C9 C10 . . . . -178.9(3) ?
C3 C4 C9 C10 . . . . 1.3(4) ?
O1 C1 C10 C11 . . . . -4.1(4) ?
C2 C1 C10 C11 . . . . 174.8(2) ?
O1 C1 C10 C9 . . . . 178.7(2) ?
C2 C1 C10 C9 . . . . -2.5(4) ?
C8 C9 C10 C1 . . . . -179.3(3) ?
C4 C9 C10 C1 . . . . 0.7(4) ?
C8 C9 C10 C11 . . . . 3.5(4) ?
C4 C9 C10 C11 . . . . -176.5(2) ?
C12 N1 C11 C10 . . . . -173.5(2) ?
C1 C10 C11 N1 . . . . 4.0(4) ?
C9 C10 C11 N1 . . . . -178.8(3) ?
C11 N1 C12 C13 . . . . 38.8(4) ?
C11 N1 C12 C17 . . . . -143.6(3) ?
C17 C12 C13 C14 . . . . 1.9(4) ?
N1 C12 C13 C14 . . . . 179.5(3) ?
C12 C13 C14 C15 . . . . -0.6(4) ?
C13 C14 C15 C16 . . . . -0.5(4) ?
C13 C14 C15 C29 . . . . -176.9(3) ?
C14 C15 C16 C17 . . . . 0.2(4) ?
C29 C15 C16 C17 . . . . 176.6(3) ?
C15 C16 C17 N2 . . . . -179.4(2) ?
C15 C16 C17 C12 . . . . 1.1(4) ?
C18 N2 C17 C16 . . . . -1.8(4) ?
C18 N2 C17 C12 . . . . 177.7(3) ?
C13 C12 C17 C16 . . . . -2.1(4) ?
N1 C12 C17 C16 . . . . -179.8(2) ?
C13 C12 C17 N2 . . . . 178.3(2) ?
N1 C12 C17 N2 . . . . 0.6(4) ?
C17 N2 C18 C19 . . . . -179.9(3) ?
N2 C18 C19 C28 . . . . 0.9(4) ?
N2 C18 C19 C20 . . . . -179.9(2) ?
C18 C19 C20 C21 . . . . 3.2(4) ?
C28 C19 C20 C21 . . . . -177.6(3) ?
C18 C19 C20 C25 . . . . -176.9(3) ?
C28 C19 C20 C25 . . . . 2.3(4) ?
C25 C20 C21 C22 . . . . 1.2(4) ?
C19 C20 C21 C22 . . . . -178.9(3) ?
C20 C21 C22 C23 . . . . 0.4(5) ?
C21 C22 C23 C24 . . . . -1.3(5) ?
C22 C23 C24 C25 . . . . 0.7(5) ?
C23 C24 C25 C20 . . . . 0.9(5) ?
C23 C24 C25 C26 . . . . 179.4(3) ?
C21 C20 C25 C24 . . . . -1.8(4) ?
C19 C20 C25 C24 . . . . 178.3(3) ?
C21 C20 C25 C26 . . . . 179.7(3) ?
C19 C20 C25 C26 . . . . -0.2(4) ?
C24 C25 C26 C27 . . . . -179.7(3) ?
C20 C25 C26 C27 . . . . -1.2(4) ?
C25 C26 C27 C28 . . . . 0.4(4) ?
C26 C27 C28 O2 . . . . -179.8(3) ?
C26 C27 C28 C19 . . . . 1.7(4) ?
C18 C19 C28 O2 . . . . -2.3(4) ?
C20 C19 C28 O2 . . . . 178.5(2) ?
C18 C19 C28 C27 . . . . 176.2(2) ?
C20 C19 C28 C27 . . . . -3.0(4) ?
loop_
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1 PubChem 168352567
