#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:32:51 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059645.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_7059645
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      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 97.742(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.014(3)
_cell_length_b                   7.9647(8)
_cell_length_c                   25.811(3)
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.44
_cell_volume                     5095.4(10)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0706
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26065
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0035(7)
_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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0502
_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+0.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3611
_reflns_number_total             4814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01744b2.cif
_cod_data_source_block           ctetmpc
_cod_depositor_comments
;Adding full bibliography for 7059645--7059646.cif.

 Adding full bibliography for 7059645--7059646.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059645
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.31362(6) 0.28399(16) 0.36444(6) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.31225(6) 0.61055(17) 0.41381(6) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.20921(6) 0.61869(17) 0.39819(6) 0.0257(4) Uani 1 1 d . . . . .
N4 N 0.20846(6) 0.29541(16) 0.34752(6) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.32658(7) 0.1325(2) 0.34342(7) 0.0236(4) Uani 1 1 d . . . . .
C15 C 0.16288(6) 0.3718(2) 0.35795(7) 0.0239(4) Uani 1 1 d . . . . .
C18 C 0.19467(7) 0.1480(2) 0.32142(7) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.28857(7) 0.0176(2) 0.31822(7) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.35907(7) 0.3654(2) 0.38514(7) 0.0244(4) Uani 1 1 d . . . . .
C17 C 0.13588(7) 0.1297(2) 0.31656(7) 0.0272(4) Uani 1 1 d . . . . .
C8 C 0.32563(8) 0.7595(2) 0.43913(7) 0.0293(4) Uani 1 1 d . . . . .
C14 C 0.16296(7) 0.5325(2) 0.38150(7) 0.0256(4) Uani 1 1 d . . . . .
C19 C 0.23188(7) 0.0334(2) 0.30390(7) 0.0258(4) Uani 1 1 d . . . . .
C5 C 0.35853(7) 0.5231(2) 0.41046(7) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.19660(8) 0.7691(2) 0.41927(7) 0.0283(4) Uani 1 1 d . . . . .
C16 C 0.11686(7) 0.2669(2) 0.34039(7) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.38537(7) 0.1219(2) 0.35102(7) 0.0277(4) Uani 1 1 d . . . . .
C3 C 0.40459(7) 0.2651(2) 0.37652(7) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.28960(8) 0.8893(2) 0.45091(7) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.23352(8) 0.8929(2) 0.44250(7) 0.0308(5) Uani 1 1 d . . . . .
C27 C 0.09899(7) -0.0085(2) 0.29324(8) 0.0342(5) Uani 1 1 d . . . . .
H27A H 0.0707 -0.0278 0.3160 0.041 Uiso 1 1 calc R U . . .
H27B H 0.1201 -0.1135 0.2926 0.041 Uiso 1 1 calc R U . . .
C13 C 0.11887(8) 0.6336(2) 0.39183(8) 0.0371(5) Uani 1 1 d . . . . .
H13 H 0.0817 0.6054 0.3843 0.044 Uiso 1 1 calc R U . . .
C6 C 0.40297(8) 0.6184(2) 0.43520(9) 0.0390(5) Uani 1 1 d . . . . .
H6 H 0.4399 0.5867 0.4388 0.047 Uiso 1 1 calc R U . . .
C7 C 0.38287(8) 0.7622(2) 0.45250(8) 0.0401(5) Uani 1 1 d . . . . .
H7 H 0.4033 0.8500 0.4705 0.048 Uiso 1 1 calc R U . . .
C25 C 0.05946(7) 0.2943(2) 0.34972(8) 0.0368(5) Uani 1 1 d . . . . .
H25A H 0.0356 0.2190 0.3265 0.044 Uiso 1 1 calc R U . . .
H25B H 0.0489 0.4115 0.3405 0.044 Uiso 1 1 calc R U . . .
C21 C 0.42267(8) -0.0031(2) 0.33013(8) 0.0373(5) Uani 1 1 d . . . . .
H21A H 0.4086 -0.1180 0.3339 0.045 Uiso 1 1 calc R U . . .
H21B H 0.4588 0.0038 0.3511 0.045 Uiso 1 1 calc R U . . .
C12 C 0.13930(8) 0.7774(2) 0.41439(8) 0.0384(5) Uani 1 1 d . . . . .
H12 H 0.1189 0.8685 0.4251 0.046 Uiso 1 1 calc R U . . .
C23 C 0.46317(7) 0.3080(3) 0.39185(8) 0.0390(5) Uani 1 1 d . . . . .
H23A H 0.4679 0.4307 0.3885 0.047 Uiso 1 1 calc R U . . .
H23B H 0.4848 0.2522 0.3674 0.047 Uiso 1 1 calc R U . . .
C32 C 0.31116(8) -0.1539(2) 0.30613(9) 0.0390(5) Uani 1 1 d . . . . .
H32A H 0.3241 -0.1502 0.2720 0.059 Uiso 1 1 calc R U . . .
H32B H 0.2827 -0.2388 0.3055 0.059 Uiso 1 1 calc R U . . .
H32C H 0.3411 -0.1828 0.3331 0.059 Uiso 1 1 calc R U . . .
C26 C 0.05122(9) 0.2609(3) 0.40666(9) 0.0471(6) Uani 1 1 d . . . . .
H26A H 0.0589 0.1427 0.4152 0.071 Uiso 1 1 calc R U . . .
H26B H 0.0138 0.2862 0.4112 0.071 Uiso 1 1 calc R U . . .
H26C H 0.0757 0.3324 0.4299 0.071 Uiso 1 1 calc R U . . .
C28 C 0.07205(9) 0.0304(3) 0.23799(9) 0.0430(5) Uani 1 1 d . . . . .
H28A H 0.0521 0.1362 0.2381 0.065 Uiso 1 1 calc R U . . .
H28B H 0.0471 -0.0605 0.2257 0.065 Uiso 1 1 calc R U . . .
H28C H 0.0997 0.0405 0.2146 0.065 Uiso 1 1 calc R U . . .
C31 C 0.20813(8) -0.0904(3) 0.26203(9) 0.0438(6) Uani 1 1 d . . . . .
H31A H 0.1998 -0.1962 0.2786 0.066 Uiso 1 1 calc R U . . .
H31B H 0.2343 -0.1112 0.2377 0.066 Uiso 1 1 calc R U . . .
H31C H 0.1750 -0.0434 0.2429 0.066 Uiso 1 1 calc R U . . .
C29 C 0.31813(9) 1.0422(2) 0.47701(9) 0.0446(6) Uani 1 1 d . . . . .
H29A H 0.3036 1.1443 0.4591 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3569 1.0344 0.4750 0.067 Uiso 1 1 calc R U . . .
H29C H 0.3122 1.0465 0.5138 0.067 Uiso 1 1 calc R U . . .
C30 C 0.20602(9) 1.0486(2) 0.46148(9) 0.0463(6) Uani 1 1 d . . . . .
H30A H 0.2164 1.0615 0.4993 0.069 Uiso 1 1 calc R U . . .
H30B H 0.1668 1.0358 0.4539 0.069 Uiso 1 1 calc R U . . .
H30C H 0.2173 1.1482 0.4434 0.069 Uiso 1 1 calc R U . . .
C22 C 0.42802(10) 0.0284(3) 0.27318(10) 0.0539(7) Uani 1 1 d . . . . .
H22A H 0.3924 0.0213 0.2522 0.081 Uiso 1 1 calc R U . . .
H22B H 0.4520 -0.0561 0.2611 0.081 Uiso 1 1 calc R U . . .
H22C H 0.4432 0.1405 0.2694 0.081 Uiso 1 1 calc R U . . .
C24 C 0.48440(10) 0.2544(3) 0.44780(10) 0.0592(7) Uani 1 1 d . . . . .
H24A H 0.4624 0.3061 0.4721 0.089 Uiso 1 1 calc R U . . .
H24B H 0.5220 0.2909 0.4565 0.089 Uiso 1 1 calc R U . . .
H24C H 0.4825 0.1319 0.4506 0.089 Uiso 1 1 calc R U . . .
H1X H 0.2698(11) 0.324(3) 0.3606(10) 0.081(8) Uiso 1 1 d . . . . .
H3X H 0.2551(13) 0.586(4) 0.4003(13) 0.112(11) 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
C4 N1 C1 110.15(14) . . ?
C4 N1 H1X 130.5(14) . . ?
C1 N1 H1X 119.3(14) . . ?
C5 N2 C8 108.47(15) . . ?
C5 N2 H3X 137.7(13) . . ?
C8 N2 H3X 113.7(13) . . ?
C14 N3 C11 109.54(15) . . ?
C14 N3 H3X 133.5(16) . . ?
C11 N3 H3X 116.8(16) . . ?
C15 N4 C18 108.64(14) . . ?
N1 C1 C20 124.61(15) . . ?
N1 C1 C2 106.49(14) . . ?
C20 C1 C2 128.87(15) . . ?
N4 C15 C14 122.67(15) . . ?
N4 C15 C16 109.60(14) . . ?
C14 C15 C16 127.72(15) . . ?
N4 C18 C19 124.98(15) . . ?
N4 C18 C17 108.03(14) . . ?
C19 C18 C17 126.97(15) . . ?
C1 C20 C19 130.40(15) . . ?
C1 C20 C32 115.39(15) . . ?
C19 C20 C32 114.16(15) . . ?
N1 C4 C5 123.14(15) . . ?
N1 C4 C3 108.32(15) . . ?
C5 C4 C3 128.54(16) . . ?
C16 C17 C18 106.68(15) . . ?
C16 C17 C27 122.03(16) . . ?
C18 C17 C27 131.24(16) . . ?
N2 C8 C7 107.46(16) . . ?
N2 C8 C9 127.21(17) . . ?
C7 C8 C9 125.32(17) . . ?
N3 C14 C15 122.82(15) . . ?
N3 C14 C13 107.62(15) . . ?
C15 C14 C13 129.56(17) . . ?
C18 C19 C20 130.33(16) . . ?
C18 C19 C31 115.61(16) . . ?
C20 C19 C31 114.04(15) . . ?
N2 C5 C4 122.88(16) . . ?
N2 C5 C6 108.50(15) . . ?
C4 C5 C6 128.61(16) . . ?
N3 C11 C12 106.77(16) . . ?
N3 C11 C10 126.92(17) . . ?
C12 C11 C10 126.30(16) . . ?
C17 C16 C15 106.96(15) . . ?
C17 C16 C25 125.74(16) . . ?
C15 C16 C25 127.15(16) . . ?
C3 C2 C1 107.36(14) . . ?
C3 C2 C21 121.69(16) . . ?
C1 C2 C21 130.45(16) . . ?
C2 C3 C4 107.67(15) . . ?
C2 C3 C23 125.56(16) . . ?
C4 C3 C23 126.77(16) . . ?
C10 C9 C8 129.28(17) . . ?
C10 C9 C29 117.08(16) . . ?
C8 C9 C29 113.64(17) . . ?
C9 C10 C11 129.30(16) . . ?
C9 C10 C30 117.04(16) . . ?
C11 C10 C30 113.65(17) . . ?
C17 C27 C28 113.21(16) . . ?
C17 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C17 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C12 C13 C14 107.64(17) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C7 C6 C5 107.30(17) . . ?
C7 C6 H6 126.3 . . ?
C5 C6 H6 126.3 . . ?
C6 C7 C8 108.26(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
C16 C25 C26 112.50(16) . . ?
C16 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C16 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C2 C21 C22 112.09(17) . . ?
C2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C13 C12 C11 108.42(16) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C3 C23 C24 112.74(17) . . ?
C3 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C3 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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
N1 C4 1.354(2) . ?
N1 C1 1.379(2) . ?
N1 H1X 1.13(3) . ?
N2 C5 1.364(2) . ?
N2 C8 1.374(2) . ?
N2 H3X 1.44(3) . ?
N3 C14 1.364(2) . ?
N3 C11 1.370(2) . ?
N3 H3X 1.17(3) . ?
N4 C15 1.351(2) . ?
N4 C18 1.374(2) . ?
C1 C20 1.413(2) . ?
C1 C2 1.459(2) . ?
C15 C14 1.417(2) . ?
C15 C16 1.445(2) . ?
C18 C19 1.421(2) . ?
C18 C17 1.466(2) . ?
C20 C19 1.422(3) . ?
C20 C32 1.527(2) . ?
C4 C5 1.417(2) . ?
C4 C3 1.433(2) . ?
C17 C16 1.370(2) . ?
C17 C27 1.509(2) . ?
C8 C7 1.427(3) . ?
C8 C9 1.431(3) . ?
C14 C13 1.419(2) . ?
C19 C31 1.523(3) . ?
C5 C6 1.424(3) . ?
C11 C12 1.423(3) . ?
C11 C10 1.427(3) . ?
C16 C25 1.504(2) . ?
C2 C3 1.371(2) . ?
C2 C21 1.513(2) . ?
C3 C23 1.505(3) . ?
C9 C10 1.391(3) . ?
C9 C29 1.522(3) . ?
C10 C30 1.530(2) . ?
C27 C28 1.525(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C13 C12 1.353(3) . ?
C13 H13 0.9500 . ?
C6 C7 1.351(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C25 C26 1.534(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C21 C22 1.515(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C12 H12 0.9500 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
