#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:32:51 +0200 (mar 06 de oct de 2020) $
#$Revision: 257857 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/96/7059646.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_7059646
loop_
_publ_author_name
'Pati, Narendra N.'
'Sahoo, Sameeta'
'Sahoo, Sipra S.'
'Banerjee, Dipanjan'
'Rao, S. Venugopal'
'Panda, Pradeepta K.'
_publ_section_title
;
 Chromatographically separable ruffled non-planar isomeric
 octaalkylporphycenes: consequences of unsymmetrical substitution upon
 structure and photophysical properties
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9616
_journal_page_last               9620
_journal_paper_doi               10.1039/D0NJ01744B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C32 H38 N4'
_chemical_formula_sum            'C32 H38 N4'
_chemical_formula_weight         478.66
_chemical_name_common            porphycene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-10 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                109.612(2)
_cell_angle_beta                 98.619(2)
_cell_angle_gamma                98.654(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7208(5)
_cell_length_b                   11.1760(5)
_cell_length_c                   11.7946(6)
_cell_measurement_reflns_used    4722
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.92
_cell_volume                     1285.22(11)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.473
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0610
_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)+(0.1000P)²+0.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2991
_reflns_number_total             4871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01744b2.cif
_cod_data_source_block           ttetmpc
_cod_depositor_comments
;Adding full bibliography for 7059645--7059646.cif.

 Adding full bibliography for 7059645--7059646.cif.
;
_cod_database_code               7059646
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
N4 N 0.33546(18) 0.56352(19) 0.53121(17) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.48982(19) 0.7371(2) 0.44906(18) 0.0392(5) Uani 1 1 d . . . . .
N1 N 0.17104(19) 0.4580(2) 0.32261(18) 0.0399(5) Uani 1 1 d . . . . .
N2 N 0.33695(19) 0.6164(2) 0.23374(18) 0.0413(5) Uani 1 1 d . . . . .
C14 C 0.5271(2) 0.7263(2) 0.5599(2) 0.0375(6) Uani 1 1 d . . . . .
C15 C 0.4551(2) 0.6359(2) 0.5968(2) 0.0371(6) Uani 1 1 d . . . . .
C1 C 0.0765(2) 0.3730(2) 0.3396(2) 0.0398(6) Uani 1 1 d . . . . .
C4 C 0.1556(2) 0.4412(2) 0.2013(2) 0.0411(6) Uani 1 1 d . . . . .
C20 C 0.0700(2) 0.3597(2) 0.4549(2) 0.0429(6) Uani 1 1 d . . . . .
C17 C 0.3920(2) 0.5103(3) 0.6987(2) 0.0443(6) Uani 1 1 d . . . . .
H17 H 0.3887 0.4696 0.7555 0.053 Uiso 1 1 calc R U . . .
C2 C -0.0040(2) 0.2958(2) 0.2188(2) 0.0425(6) Uani 1 1 d . . . . .
C8 C 0.4051(2) 0.6635(3) 0.1634(2) 0.0432(6) Uani 1 1 d . . . . .
C3 C 0.0448(2) 0.3381(2) 0.1348(2) 0.0439(6) Uani 1 1 d . . . . .
C11 C 0.5761(2) 0.8317(2) 0.4359(2) 0.0432(6) Uani 1 1 d . . . . .
C13 C 0.6449(2) 0.8205(2) 0.6234(2) 0.0424(6) Uani 1 1 d . . . . .
C18 C 0.2928(2) 0.4861(2) 0.5920(2) 0.0389(6) Uani 1 1 d . . . . .
C16 C 0.4899(3) 0.6020(3) 0.7017(2) 0.0457(7) Uani 1 1 d . . . . .
H16 H 0.5664 0.6371 0.7612 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1686(3) 0.4028(2) 0.5621(2) 0.0445(6) Uani 1 1 d . . . . .
C9 C 0.5070(3) 0.7750(3) 0.2043(2) 0.0473(7) Uani 1 1 d . . . . .
C5 C 0.2408(2) 0.5151(2) 0.1577(2) 0.0424(6) Uani 1 1 d . . . . .
C27 C 0.7203(2) 0.8458(3) 0.7507(2) 0.0510(7) Uani 1 1 d . . . . .
H27A H 0.8074 0.8932 0.7607 0.061 Uiso 1 1 calc R U . . .
H27B H 0.7264 0.7633 0.7589 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5718(2) 0.8580(3) 0.3254(2) 0.0478(7) Uani 1 1 d . . . . .
C12 C 0.6754(2) 0.8864(3) 0.5491(2) 0.0483(7) Uani 1 1 d . . . . .
C21 C -0.1147(2) 0.1786(3) 0.1801(3) 0.0526(7) Uani 1 1 d . . . . .
H21A H -0.1065 0.1387 0.2416 0.063 Uiso 1 1 calc R U . . .
H21B H -0.1074 0.1153 0.1029 0.063 Uiso 1 1 calc R U . . .
C23 C -0.0059(3) 0.2804(3) -0.0032(2) 0.0573(8) Uani 1 1 d . . . . .
H23A H 0.0040 0.3494 -0.0359 0.069 Uiso 1 1 calc R U . . .
H23B H -0.0974 0.2423 -0.0207 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3478(3) 0.5867(3) 0.0368(2) 0.0609(8) Uani 1 1 d . . . . .
H7 H 0.3755 0.5968 -0.0312 0.073 Uiso 1 1 calc R U . . .
C32 C -0.0590(3) 0.2896(3) 0.4621(3) 0.0563(8) Uani 1 1 d . . . . .
H32A H -0.0555 0.2015 0.4524 0.085 Uiso 1 1 calc R U . . .
H32B H -0.1253 0.2900 0.3978 0.085 Uiso 1 1 calc R U . . .
H32C H -0.0780 0.3329 0.5408 0.085 Uiso 1 1 calc R U . . .
C22 C -0.2487(3) 0.2100(3) 0.1641(3) 0.0688(9) Uani 1 1 d . . . . .
H22A H -0.2609 0.2645 0.2423 0.103 Uiso 1 1 calc R U . . .
H22B H -0.3135 0.1307 0.1325 0.103 Uiso 1 1 calc R U . . .
H22C H -0.2559 0.2545 0.1073 0.103 Uiso 1 1 calc R U . . .
C29 C 0.5527(3) 0.8095(3) 0.1008(3) 0.0663(9) Uani 1 1 d . . . . .
H29A H 0.5010 0.8640 0.0777 0.099 Uiso 1 1 calc R U . . .
H29B H 0.5444 0.7312 0.0310 0.099 Uiso 1 1 calc R U . . .
H29C H 0.6415 0.8549 0.1285 0.099 Uiso 1 1 calc R U . . .
C6 C 0.2468(3) 0.4972(3) 0.0335(2) 0.0641(9) Uani 1 1 d . . . . .
H6 H 0.1912 0.4352 -0.0368 0.077 Uiso 1 1 calc R U . . .
C28 C 0.6597(3) 0.9230(3) 0.8521(3) 0.0673(9) Uani 1 1 d . . . . .
H28A H 0.6571 1.0065 0.8468 0.101 Uiso 1 1 calc R U . . .
H28B H 0.7103 0.9346 0.9309 0.101 Uiso 1 1 calc R U . . .
H28C H 0.5735 0.8767 0.8426 0.101 Uiso 1 1 calc R U . . .
C31 C 0.1405(3) 0.3538(3) 0.6632(3) 0.0725(10) Uani 1 1 d . . . . .
H31A H 0.2202 0.3621 0.7175 0.109 Uiso 1 1 calc R U . . .
H31B H 0.0963 0.2640 0.6269 0.109 Uiso 1 1 calc R U . . .
H31C H 0.0871 0.4042 0.7090 0.109 Uiso 1 1 calc R U . . .
C25 C 0.8020(3) 0.9861(3) 0.5800(3) 0.0703(9) Uani 1 1 d . . . . .
H25A H 0.8704 0.9590 0.6227 0.084 Uiso 1 1 calc R U . . .
H25B H 0.8246 0.9886 0.5041 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6483(3) 0.9903(3) 0.3401(3) 0.0702(9) Uani 1 1 d . . . . .
H30A H 0.7303 0.9814 0.3187 0.105 Uiso 1 1 calc R U . . .
H30B H 0.6619 1.0485 0.4241 0.105 Uiso 1 1 calc R U . . .
H30C H 0.6011 1.0245 0.2868 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0637(3) 0.1770(3) -0.0680(3) 0.0803(11) Uani 1 1 d . . . . .
H24A H 0.1538 0.2150 -0.0535 0.120 Uiso 1 1 calc R U . . .
H24B H 0.0274 0.1427 -0.1550 0.120 Uiso 1 1 calc R U . . .
H24C H 0.0537 0.1081 -0.0365 0.120 Uiso 1 1 calc R U . . .
C26 C 0.7931(4) 1.1177(3) 0.6578(3) 0.0878(12) Uani 1 1 d . . . . .
H26A H 0.7283 1.1467 0.6144 0.132 Uiso 1 1 calc R U . . .
H26B H 0.8750 1.1765 0.6769 0.132 Uiso 1 1 calc R U . . .
H26C H 0.7701 1.1156 0.7328 0.132 Uiso 1 1 calc R U . . .
H3X H 0.400(4) 0.673(4) 0.364(4) 0.128(14) Uiso 1 1 d . . . . .
H1X H 0.250(3) 0.526(3) 0.408(3) 0.107(12) 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 0.0033 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'
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 N4 C18 107.6(2) . . ?
C15 N4 H1X 140.0(14) . . ?
C18 N4 H1X 111.3(14) . . ?
C14 N3 C11 110.5(2) . . ?
C14 N3 H3X 130.0(19) . . ?
C11 N3 H3X 119.3(19) . . ?
C4 N1 C1 110.4(2) . . ?
C4 N1 H1X 131.2(18) . . ?
C1 N1 H1X 118.3(17) . . ?
C5 N2 C8 108.5(2) . . ?
C5 N2 H3X 138.1(15) . . ?
C8 N2 H3X 112.3(15) . . ?
N3 C14 C15 122.2(2) . . ?
N3 C14 C13 107.8(2) . . ?
C15 C14 C13 130.1(2) . . ?
N4 C15 C14 122.5(2) . . ?
N4 C15 C16 109.2(2) . . ?
C14 C15 C16 128.3(2) . . ?
N1 C1 C20 124.4(2) . . ?
N1 C1 C2 106.6(2) . . ?
C20 C1 C2 128.7(2) . . ?
N1 C4 C5 122.3(2) . . ?
N1 C4 C3 107.7(2) . . ?
C5 C4 C3 129.9(2) . . ?
C19 C20 C1 128.2(2) . . ?
C19 C20 C32 116.1(2) . . ?
C1 C20 C32 115.6(2) . . ?
C16 C17 C18 107.9(2) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 C21 122.1(2) . . ?
C1 C2 C21 129.8(2) . . ?
N2 C8 C9 127.5(2) . . ?
N2 C8 C7 107.7(2) . . ?
C9 C8 C7 124.6(2) . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 C23 125.6(2) . . ?
C4 C3 C23 126.9(2) . . ?
N3 C11 C10 124.3(2) . . ?
N3 C11 C12 106.6(2) . . ?
C10 C11 C12 128.8(2) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C27 125.8(2) . . ?
C14 C13 C27 126.6(2) . . ?
N4 C18 C19 126.8(2) . . ?
N4 C18 C17 108.1(2) . . ?
C19 C18 C17 125.0(2) . . ?
C17 C16 C15 107.3(2) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
C20 C19 C18 130.2(2) . . ?
C20 C19 C31 116.1(2) . . ?
C18 C19 C31 113.7(2) . . ?
C10 C9 C8 130.1(2) . . ?
C10 C9 C29 115.7(2) . . ?
C8 C9 C29 114.2(2) . . ?
N2 C5 C4 122.9(2) . . ?
N2 C5 C6 108.7(2) . . ?
C4 C5 C6 128.4(2) . . ?
C13 C27 C28 112.9(2) . . ?
C13 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C13 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C9 C10 C11 127.7(2) . . ?
C9 C10 C30 116.7(2) . . ?
C11 C10 C30 115.6(2) . . ?
C13 C12 C11 107.5(2) . . ?
C13 C12 C25 123.0(2) . . ?
C11 C12 C25 129.1(3) . . ?
C2 C21 C22 114.1(2) . . ?
C2 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C3 C23 C24 112.6(2) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C6 C7 C8 107.8(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C20 C32 H32A 109.5 . . ?
C20 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C20 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C29 H29A 109.5 . . ?
C9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C6 C5 107.3(2) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C25 C12 112.2(3) . . ?
C26 C25 H25A 109.2 . . ?
C12 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C12 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
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
N4 C15 1.367(3) . ?
N4 C18 1.367(3) . ?
N4 H1X 1.49(4) . ?
N3 C14 1.359(3) . ?
N3 C11 1.363(3) . ?
N3 H3X 1.21(4) . ?
N1 C4 1.360(3) . ?
N1 C1 1.367(3) . ?
N1 H1X 1.16(4) . ?
N2 C5 1.356(3) . ?
N2 C8 1.363(3) . ?
N2 H3X 1.46(4) . ?
C14 C15 1.404(3) . ?
C14 C13 1.432(3) . ?
C15 C16 1.425(3) . ?
C1 C20 1.427(3) . ?
C1 C2 1.450(3) . ?
C4 C5 1.407(4) . ?
C4 C3 1.434(3) . ?
C20 C19 1.409(4) . ?
C20 C32 1.512(3) . ?
C17 C16 1.339(4) . ?
C17 C18 1.440(3) . ?
C17 H17 0.9300 . ?
C2 C3 1.368(4) . ?
C2 C21 1.517(3) . ?
C8 C9 1.417(4) . ?
C8 C7 1.433(4) . ?
C3 C23 1.512(3) . ?
C11 C10 1.425(4) . ?
C11 C12 1.456(4) . ?
C13 C12 1.366(4) . ?
C13 C27 1.506(3) . ?
C18 C19 1.425(3) . ?
C16 H16 0.9300 . ?
C19 C31 1.519(4) . ?
C9 C10 1.414(4) . ?
C9 C29 1.523(4) . ?
C5 C6 1.423(4) . ?
C27 C28 1.518(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C10 C30 1.520(4) . ?
C12 C25 1.530(4) . ?
C21 C22 1.529(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C7 C6 1.345(4) . ?
C7 H7 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C6 H6 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C25 C26 1.475(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
