#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/78/7217839.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_7217839
loop_
_publ_author_name
'Bessette, André'
'Cibian, Mihaela'
'Bélanger, Francis'
'Désilets, Denis'
'Hanan, Garry S.'
_publ_section_title
;
 Introducing asymmetry in tetradentate azadipyrromethene chromophores: a
 systematic study of the impact on electronic and photophysical
 properties.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              22207
_journal_page_last               22221
_journal_paper_doi               10.1039/c4cp02629b
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C34 H27 N3 O2'
_chemical_formula_sum            'C34 H27 N3 O2'
_chemical_formula_weight         509.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.825
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2562(1)
_cell_length_b                   14.1356(1)
_cell_length_c                   14.3787(1)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.76
_cell_measurement_theta_min      3.48
_cell_volume                     2562.57(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT (Bruker AXS, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 2013)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100228
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.041
_diffrn_reflns_theta_min         3.605
_diffrn_source                   'Incoatec I\muS Microsource '
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0360
_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)+(0.0420P)²+1.1241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4892
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cp02629b2.cif
_cod_data_source_block           MHA103
_cod_depositor_comments
'Adding full bibliography for 7217839--7217842.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7217839
#BEGIN Tags that were not found in dictionaries:
_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   0.810
_shelx_estimated_absorpt_t_max   0.875
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.52907(6) 0.92486(6) 0.21223(6) 0.02045(18) Uani 1 1 d . .
O2 O 1.03159(6) 0.77615(6) 0.45404(6) 0.02126(18) Uani 1 1 d . .
N1 N 0.58735(7) 1.00687(7) 0.39604(7) 0.01671(19) Uani 1 1 d . .
N2 N 0.74892(7) 1.03821(6) 0.55612(7) 0.01694(19) Uani 1 1 d . .
N3 N 0.77393(7) 0.90744(6) 0.46149(7) 0.01706(19) Uani 1 1 d . .
C1 C 0.64540(9) 1.05104(7) 0.49171(8) 0.0167(2) Uani 1 1 d . .
C2 C 0.57549(9) 1.11537(8) 0.50560(9) 0.0177(2) Uani 1 1 d . .
C3 C 0.47765(9) 1.10679(8) 0.41591(9) 0.0188(2) Uani 1 1 d . .
H3 H 0.4152 1.1408 0.4028 0.023 Uiso 1 1 calc R U
C4 C 0.48631(8) 1.03997(8) 0.34827(8) 0.0171(2) Uani 1 1 d . .
C5 C 0.59973(9) 1.17600(8) 0.59726(9) 0.0184(2) Uani 1 1 d . .
C6 C 0.52034(10) 1.23180(9) 0.60105(10) 0.0257(3) Uani 1 1 d . .
H6 H 0.4514 1.2327 0.5425 0.031 Uiso 1 1 calc R U
C7 C 0.54117(10) 1.28583(9) 0.68931(11) 0.0298(3) Uani 1 1 d . .
H7 H 0.4868 1.3241 0.6902 0.036 Uiso 1 1 calc R U
C8 C 0.64076(10) 1.28423(9) 0.77611(10) 0.0262(3) Uani 1 1 d . .
H8 H 0.6545 1.3200 0.8371 0.031 Uiso 1 1 calc R U
C9 C 0.72003(10) 1.23001(8) 0.77301(10) 0.0246(3) Uani 1 1 d . .
H9 H 0.7886 1.2287 0.8322 0.030 Uiso 1 1 calc R U
C10 C 0.70039(9) 1.17760(8) 0.68452(9) 0.0226(2) Uani 1 1 d . .
H10 H 0.7563 1.1421 0.6830 0.027 Uiso 1 1 calc R U
C11 C 0.40543(9) 1.01181(8) 0.24367(8) 0.0177(2) Uani 1 1 d . .
C12 C 0.42691(9) 0.95550(8) 0.17478(9) 0.0182(2) Uani 1 1 d . .
C13 C 0.34693(9) 0.93498(8) 0.07400(9) 0.0222(2) Uani 1 1 d . .
H13 H 0.3623 0.8977 0.0278 0.027 Uiso 1 1 calc R U
C14 C 0.24501(9) 0.96883(9) 0.04106(9) 0.0248(3) Uani 1 1 d . .
H14 H 0.1908 0.9547 -0.0278 0.030 Uiso 1 1 calc R U
C15 C 0.22163(9) 1.02324(9) 0.10789(9) 0.0245(3) Uani 1 1 d . .
H15 H 0.1516 1.0460 0.0854 0.029 Uiso 1 1 calc R U
C16 C 0.30132(9) 1.04406(8) 0.20767(9) 0.0214(2) Uani 1 1 d . .
H16 H 0.2849 1.0813 0.2531 0.026 Uiso 1 1 calc R U
C17 C 0.80822(8) 0.97510(7) 0.54073(8) 0.0165(2) Uani 1 1 d . .
C18 C 0.92336(8) 0.96894(8) 0.60694(8) 0.0167(2) Uani 1 1 d . .
C19 C 0.95602(8) 0.89951(8) 0.56277(8) 0.0170(2) Uani 1 1 d . .
H19 H 1.0270 0.8801 0.5845 0.020 Uiso 1 1 calc R U
C20 C 0.86086(8) 0.86091(7) 0.47584(8) 0.0162(2) Uani 1 1 d . .
C21 C 0.98494(8) 1.02733(7) 0.70089(8) 0.0171(2) Uani 1 1 d . .
C22 C 0.94447(9) 1.04806(8) 0.77069(9) 0.0210(2) Uani 1 1 d . .
H22 H 0.8790 1.0211 0.7594 0.025 Uiso 1 1 calc R U
C23 C 0.99893(9) 1.10751(9) 0.85598(9) 0.0242(3) Uani 1 1 d . .
H23 H 0.9705 1.1209 0.9026 0.029 Uiso 1 1 calc R U
C24 C 1.09463(9) 1.14750(9) 0.87348(9) 0.0249(3) Uani 1 1 d . .
H24 H 1.1306 1.1901 0.9304 0.030 Uiso 1 1 calc R U
C25 C 1.13747(9) 1.12485(8) 0.80720(9) 0.0236(2) Uani 1 1 d . .
H25 H 1.2040 1.1506 0.8201 0.028 Uiso 1 1 calc R U
C26 C 1.08360(9) 1.06472(8) 0.72211(9) 0.0194(2) Uani 1 1 d . .
H26 H 1.1142 1.0489 0.6779 0.023 Uiso 1 1 calc R U
C27 C 0.85040(9) 0.77618(7) 0.41220(8) 0.0171(2) Uani 1 1 d . .
C28 C 0.93474(9) 0.73463(8) 0.40122(8) 0.0184(2) Uani 1 1 d . .
C29 C 0.91642(9) 0.65466(8) 0.33789(9) 0.0231(2) Uani 1 1 d . .
H29 H 0.9731 0.6273 0.3299 0.028 Uiso 1 1 calc R U
C30 C 0.81610(10) 0.61500(8) 0.28672(9) 0.0253(3) Uani 1 1 d . .
H30 H 0.8045 0.5606 0.2440 0.030 Uiso 1 1 calc R U
C31 C 0.73239(9) 0.65428(8) 0.29749(9) 0.0236(2) Uani 1 1 d . .
H31 H 0.6638 0.6267 0.2629 0.028 Uiso 1 1 calc R U
C32 C 0.74997(9) 0.73401(8) 0.35916(9) 0.0200(2) Uani 1 1 d . .
H32 H 0.6924 0.7610 0.3658 0.024 Uiso 1 1 calc R U
C33 C 0.55398(10) 0.86853(9) 0.14427(9) 0.0275(3) Uani 1 1 d . .
H33A H 0.6291 0.8508 0.1809 0.041 Uiso 1 1 calc R U
H33B H 0.5398 0.9049 0.0810 0.041 Uiso 1 1 calc R U
H33C H 0.5102 0.8113 0.1243 0.041 Uiso 1 1 calc R U
C34 C 1.11383(10) 0.74560(9) 0.43006(11) 0.0290(3) Uani 1 1 d . .
H34A H 1.1767 0.7854 0.4677 0.043 Uiso 1 1 calc R U
H34B H 1.0890 0.7509 0.3542 0.043 Uiso 1 1 calc R U
H34C H 1.1320 0.6796 0.4519 0.043 Uiso 1 1 calc R U
H1 H 0.6161(12) 0.9641(11) 0.3729(12) 0.028(4) Uiso 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'
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_publ_flag
C12 O1 C33 117.84(9) y
C28 O2 C34 117.82(9) y
C4 N1 C1 110.45(9) y
C4 N1 H1 128.2(10) ?
C1 N1 H1 121.3(10) ?
C17 N2 C1 124.21(10) y
C20 N3 C17 105.49(9) y
N2 C1 N1 125.65(10) y
N2 C1 C2 127.18(10) y
N1 C1 C2 107.10(9) y
C3 C2 C1 106.08(9) y
C3 C2 C5 126.46(10) y
C1 C2 C5 127.42(10) y
C2 C3 C4 109.04(10) y
C2 C3 H3 125.5 ?
C4 C3 H3 125.5 ?
N1 C4 C3 107.31(9) y
N1 C4 C11 124.66(10) y
C3 C4 C11 127.99(10) y
C10 C5 C6 117.74(10) y
C10 C5 C2 121.80(10) y
C6 C5 C2 120.42(10) y
C7 C6 C5 120.85(11) y
C7 C6 H6 119.6 ?
C5 C6 H6 119.6 ?
C8 C7 C6 120.40(11) y
C8 C7 H7 119.8 ?
C6 C7 H7 119.8 ?
C9 C8 C7 119.27(11) y
C9 C8 H8 120.4 ?
C7 C8 H8 120.4 ?
C10 C9 C8 120.58(11) y
C10 C9 H9 119.7 ?
C8 C9 H9 119.7 ?
C9 C10 C5 121.11(11) y
C9 C10 H10 119.4 ?
C5 C10 H10 119.4 ?
C16 C11 C12 117.64(10) y
C16 C11 C4 118.90(10) y
C12 C11 C4 123.44(10) y
O1 C12 C13 123.24(10) y
O1 C12 C11 116.28(9) y
C13 C12 C11 120.47(10) y
C14 C13 C12 120.12(11) y
C14 C13 H13 119.9 ?
C12 C13 H13 119.9 ?
C13 C14 C15 120.46(11) y
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C16 C15 C14 119.32(11) y
C16 C15 H15 120.3 ?
C14 C15 H15 120.3 ?
C15 C16 C11 121.99(11) y
C15 C16 H16 119.0 ?
C11 C16 H16 119.0 ?
N2 C17 N3 126.59(10) y
N2 C17 C18 122.90(10) y
N3 C17 C18 110.51(9) y
C19 C18 C17 105.21(9) y
C19 C18 C21 130.06(10) y
C17 C18 C21 124.72(10) y
C18 C19 C20 106.61(9) y
C18 C19 H19 126.7 ?
C20 C19 H19 126.7 ?
N3 C20 C19 112.03(9) y
N3 C20 C27 119.26(9) y
C19 C20 C27 128.49(10) y
C26 C21 C22 118.26(10) y
C26 C21 C18 121.38(10) y
C22 C21 C18 120.36(10) y
C23 C22 C21 120.80(11) y
C23 C22 H22 119.6 ?
C21 C22 H22 119.6 ?
C24 C23 C22 120.30(11) y
C24 C23 H23 119.9 ?
C22 C23 H23 119.9 ?
C23 C24 C25 119.48(11) y
C23 C24 H24 120.3 ?
C25 C24 H24 120.3 ?
C24 C25 C26 120.40(11) y
C24 C25 H25 119.8 ?
C26 C25 H25 119.8 ?
C25 C26 C21 120.67(10) y
C25 C26 H26 119.7 ?
C21 C26 H26 119.7 ?
C32 C27 C28 117.97(10) y
C32 C27 C20 117.73(10) y
C28 C27 C20 124.30(10) y
O2 C28 C29 123.05(10) y
O2 C28 C27 116.99(10) y
C29 C28 C27 119.96(10) y
C30 C29 C28 120.40(10) y
C30 C29 H29 119.8 ?
C28 C29 H29 119.8 ?
C29 C30 C31 120.45(11) y
C29 C30 H30 119.8 ?
C31 C30 H30 119.8 ?
C32 C31 C30 119.30(11) y
C32 C31 H31 120.4 ?
C30 C31 H31 120.4 ?
C31 C32 C27 121.91(10) y
C31 C32 H32 119.0 ?
C27 C32 H32 119.0 ?
O1 C33 H33A 109.5 ?
O1 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
O1 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
O2 C34 H34A 109.5 ?
O2 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
O2 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C12 1.3662(13) y
O1 C33 1.4279(13) y
O2 C28 1.3597(14) y
O2 C34 1.4343(14) y
N1 C4 1.3572(14) y
N1 C1 1.3800(14) y
N1 H1 0.878(16) ?
N2 C17 1.3170(14) y
N2 C1 1.3388(14) y
N3 C20 1.3313(14) y
N3 C17 1.3898(14) y
C1 C2 1.4304(15) y
C2 C3 1.3943(15) y
C2 C5 1.4717(15) y
C3 C4 1.4019(15) y
C3 H3 0.9500 ?
C4 C11 1.4598(15) y
C5 C10 1.3976(16) y
C5 C6 1.4013(16) y
C6 C7 1.3893(17) y
C6 H6 0.9500 ?
C7 C8 1.3855(19) y
C7 H7 0.9500 ?
C8 C9 1.3835(17) y
C8 H8 0.9500 ?
C9 C10 1.3832(16) y
C9 H9 0.9500 ?
C10 H10 0.9500 ?
C11 C16 1.4005(15) y
C11 C12 1.4113(15) y
C12 C13 1.3934(16) y
C13 C14 1.3864(17) y
C13 H13 0.9500 ?
C14 C15 1.3876(17) y
C14 H14 0.9500 ?
C15 C16 1.3834(17) y
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 C18 1.4661(15) y
C18 C19 1.3636(15) y
C18 C21 1.4729(15) y
C19 C20 1.4551(15) y
C19 H19 0.9500 ?
C20 C27 1.4721(15) y
C21 C26 1.3965(15) y
C21 C22 1.4022(16) y
C22 C23 1.3871(17) y
C22 H22 0.9500 ?
C23 C24 1.3870(17) y
C23 H23 0.9500 ?
C24 C25 1.3883(17) y
C24 H24 0.9500 ?
C25 C26 1.3900(16) y
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 C32 1.4026(16) y
C27 C28 1.4116(15) y
C28 C29 1.3976(16) y
C29 C30 1.3852(17) y
C29 H29 0.9500 ?
C30 C31 1.3889(17) y
C30 H30 0.9500 ?
C31 C32 1.3827(16) y
C31 H31 0.9500 ?
C32 H32 0.9500 ?
C33 H33a 0.9800 ?
C33 H33b 0.9800 ?
C33 H33c 0.9800 ?
C34 H34a 0.9800 ?
C34 H34b 0.9800 ?
C34 H34c 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_publ_flag
N1 H1 N3 0.878(16) 2.156(15) 2.7566(13) 125.1(12) y
N1 H1 O1 0.878(16) 2.123(15) 2.6399(12) 116.9(12) y
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_publ_flag
C17 N2 C1 N1 -5.91(17) y
C17 N2 C1 C2 177.35(10) y
C4 N1 C1 N2 -176.42(10) y
C4 N1 C1 C2 0.87(12) y
N2 C1 C2 C3 176.91(10) y
N1 C1 C2 C3 -0.32(12) y
N2 C1 C2 C5 -5.21(18) y
N1 C1 C2 C5 177.56(10) y
C1 C2 C3 C4 -0.32(12) y
C5 C2 C3 C4 -178.22(10) y
C1 N1 C4 C3 -1.07(12) y
C1 N1 C4 C11 176.73(10) y
C2 C3 C4 N1 0.85(12) y
C2 C3 C4 C11 -176.86(10) y
C3 C2 C5 C10 178.47(11) y
C1 C2 C5 C10 1.01(17) y
C3 C2 C5 C6 0.87(17) y
C1 C2 C5 C6 -176.59(11) y
C10 C5 C6 C7 -0.77(18) y
C2 C5 C6 C7 176.93(11) y
C5 C6 C7 C8 -1.1(2) y
C6 C7 C8 C9 1.55(19) y
C7 C8 C9 C10 -0.19(19) y
C8 C9 C10 C5 -1.68(18) y
C6 C5 C10 C9 2.13(17) y
C2 C5 C10 C9 -175.53(11) y
N1 C4 C11 C16 173.71(10) y
C3 C4 C11 C16 -8.96(17) y
N1 C4 C11 C12 -8.16(17) y
C3 C4 C11 C12 169.17(11) y
C33 O1 C12 C13 -0.45(16) y
C33 O1 C12 C11 -179.36(10) y
C16 C11 C12 O1 -179.80(9) y
C4 C11 C12 O1 2.05(15) y
C16 C11 C12 C13 1.26(16) y
C4 C11 C12 C13 -176.89(10) y
O1 C12 C13 C14 -179.70(10) y
C11 C12 C13 C14 -0.84(17) y
C12 C13 C14 C15 -0.05(18) y
C13 C14 C15 C16 0.48(18) y
C14 C15 C16 C11 -0.01(18) y
C12 C11 C16 C15 -0.84(17) y
C4 C11 C16 C15 177.40(11) y
C1 N2 C17 N3 -4.98(17) y
C1 N2 C17 C18 173.83(10) y
C20 N3 C17 N2 179.04(10) y
C20 N3 C17 C18 0.11(11) y
N2 C17 C18 C19 -176.64(10) y
N3 C17 C18 C19 2.34(12) y
N2 C17 C18 C21 3.93(16) y
N3 C17 C18 C21 -177.09(9) y
C17 C18 C19 C20 -3.59(11) y
C21 C18 C19 C20 175.80(10) y
C17 N3 C20 C19 -2.45(12) y
C17 N3 C20 C27 172.62(9) y
C18 C19 C20 N3 4.02(12) y
C18 C19 C20 C27 -170.48(10) y
C19 C18 C21 C26 41.54(17) y
C17 C18 C21 C26 -139.18(11) y
C19 C18 C21 C22 -139.54(12) y
C17 C18 C21 C22 39.74(15) y
C26 C21 C22 C23 2.77(16) y
C18 C21 C22 C23 -176.18(10) y
C21 C22 C23 C24 0.02(18) y
C22 C23 C24 C25 -2.35(18) y
C23 C24 C25 C26 1.84(18) y
C24 C25 C26 C21 1.02(17) y
C22 C21 C26 C25 -3.28(16) y
C18 C21 C26 C25 175.66(10) y
N3 C20 C27 C32 -16.12(15) y
C19 C20 C27 C32 158.04(10) y
N3 C20 C27 C28 163.97(10) y
C19 C20 C27 C28 -21.88(17) y
C34 O2 C28 C29 10.29(16) y
C34 O2 C28 C27 -169.46(10) y
C32 C27 C28 O2 -179.44(9) y
C20 C27 C28 O2 0.48(15) y
C32 C27 C28 C29 0.81(16) y
C20 C27 C28 C29 -179.28(10) y
O2 C28 C29 C30 179.43(10) y
C27 C28 C29 C30 -0.83(17) y
C28 C29 C30 C31 0.13(18) y
C29 C30 C31 C32 0.57(18) y
C30 C31 C32 C27 -0.58(18) y
C28 C27 C32 C31 -0.10(16) y
C20 C27 C32 C31 179.97(10) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199129
