#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/40/4024096.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_4024096
loop_
_publ_author_name
'Seung-Doo Jeong'
'Seong-Jin Hong'
'Kee Jong Park'
'Sihyun Ham'
'Jonathan L. Sessler'
'Vincent Lynch'
'Chang-Hee Lee'
_publ_section_title
;
 Core-Modified, meso-Alkylidenyl Porphyrins and Their Expanded Analogues:
 A New Family of Nonplanar Porphyrinoids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6232
_journal_page_last               6240
_journal_paper_doi               10.1021/jo070872k
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C48 H42 N2 O9'
_chemical_formula_weight         790.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.581(2)
_cell_angle_beta                 103.794(2)
_cell_angle_gamma                113.814(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5773(13)
_cell_length_b                   13.0527(14)
_cell_length_c                   14.9394(16)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.45
_cell_volume                     2022.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12886
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                4207
_reflns_number_total             9026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070872ksi20070427_112330.cif
_cod_data_source_block           jsdi1332
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024096
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.23304(18) 0.87646(17) 0.29714(13) 0.0272(5) Uani 1 1 d . . .
O2 O 0.00840(18) 0.28660(17) -0.10799(14) 0.0311(5) Uani 1 1 d . . .
O3 O 0.18776(19) 0.33562(18) -0.13459(16) 0.0390(6) Uani 1 1 d . . .
O4 O 0.0257(2) 0.3674(2) -0.30115(15) 0.0516(7) Uani 1 1 d . . .
O5 O 0.1144(3) 0.5677(2) -0.24421(15) 0.0608(8) Uani 1 1 d . . .
O6 O 0.2653(2) 0.91775(19) -0.18532(15) 0.0384(6) Uani 1 1 d . . .
O7 O 0.46604(19) 1.06470(18) -0.12145(14) 0.0367(5) Uani 1 1 d . . .
O8 O 0.5542(2) 1.1960(2) 0.10893(17) 0.0482(6) Uani 1 1 d . . .
O9 O 0.45110(19) 1.27261(18) 0.02759(15) 0.0386(5) Uani 1 1 d . . .
N1 N 0.2041(2) 0.66380(19) 0.13317(15) 0.0235(5) Uani 1 1 d . . .
H1A H 0.1604 0.7021 0.1301 0.028 Uiso 1 1 calc R . .
N2 N 0.2107(2) 0.9981(2) 0.16127(16) 0.0266(6) Uani 1 1 d . . .
H2A H 0.1875 0.9211 0.1474 0.032 Uiso 1 1 calc R . .
C1 C 0.1984(3) 0.9523(3) 0.3512(2) 0.0272(7) Uani 1 1 d . . .
C2 C 0.1940(3) 0.9247(3) 0.4380(2) 0.0312(7) Uani 1 1 d . . .
H2B H 0.1684 0.9590 0.4864 0.037 Uiso 1 1 calc R . .
C3 C 0.2317(3) 0.8433(3) 0.4400(2) 0.0305(7) Uani 1 1 d . . .
H3A H 0.2421 0.8136 0.4919 0.037 Uiso 1 1 calc R . .
C4 C 0.2540(3) 0.8075(3) 0.3511(2) 0.0275(7) Uani 1 1 d . . .
C5 C 0.2842(3) 0.7209(3) 0.3183(2) 0.0266(7) Uani 1 1 d . . .
C6 C 0.2770(3) 0.6668(2) 0.2191(2) 0.0255(7) Uani 1 1 d . . .
C7 C 0.3331(3) 0.5988(3) 0.1915(2) 0.0314(7) Uani 1 1 d . . .
H7A H 0.3902 0.5859 0.2356 0.038 Uiso 1 1 calc R . .
C8 C 0.2915(3) 0.5527(3) 0.0884(2) 0.0293(7) Uani 1 1 d . . .
H8A H 0.3153 0.5033 0.0498 0.035 Uiso 1 1 calc R . .
C9 C 0.2092(3) 0.5919(2) 0.0523(2) 0.0246(7) Uani 1 1 d . . .
C10 C 0.1439(3) 0.5733(2) -0.0497(2) 0.0241(7) Uani 1 1 d . . .
C11 C 0.1106(3) 0.6666(2) -0.06472(19) 0.0219(6) Uani 1 1 d . . .
C12 C -0.0130(3) 0.6329(3) -0.1135(2) 0.0269(7) Uani 1 1 d . . .
H12A H -0.0746 0.5501 -0.1404 0.032 Uiso 1 1 calc R . .
C13 C -0.0483(3) 0.7185(3) -0.1236(2) 0.0312(7) Uani 1 1 d . . .
H13A H -0.1338 0.6944 -0.1573 0.037 Uiso 1 1 calc R . .
C14 C 0.0411(3) 0.8392(3) -0.0847(2) 0.0281(7) Uani 1 1 d . . .
H14A H 0.0168 0.8983 -0.0898 0.034 Uiso 1 1 calc R . .
C15 C 0.1662(3) 0.8738(2) -0.03808(19) 0.0226(6) Uani 1 1 d . . .
C16 C 0.2016(3) 0.7884(2) -0.02711(19) 0.0240(7) Uani 1 1 d . . .
H16A H 0.2873 0.8124 0.0058 0.029 Uiso 1 1 calc R . .
C17 C 0.2617(3) 1.0038(2) 0.01231(19) 0.0238(6) Uani 1 1 d . . .
C18 C 0.2537(3) 1.0621(2) 0.10460(19) 0.0239(6) Uani 1 1 d . . .
C19 C 0.2770(3) 1.1781(2) 0.1506(2) 0.0259(7) Uani 1 1 d . . .
H19A H 0.3075 1.2428 0.1283 0.031 Uiso 1 1 calc R . .
C20 C 0.2480(3) 1.1837(3) 0.2352(2) 0.0279(7) Uani 1 1 d . . .
H20A H 0.2538 1.2525 0.2801 0.033 Uiso 1 1 calc R . .
C21 C 0.2093(3) 1.0720(3) 0.24272(19) 0.0250(7) Uani 1 1 d . . .
C22 C 0.1834(3) 1.0389(3) 0.3243(2) 0.0278(7) Uani 1 1 d . . .
C23 C 0.3270(3) 0.6724(3) 0.3922(2) 0.0304(7) Uani 1 1 d . . .
C24 C 0.4307(3) 0.7503(3) 0.4802(2) 0.0435(9) Uani 1 1 d . . .
H24A H 0.4733 0.8343 0.4932 0.052 Uiso 1 1 calc R . .
C25 C 0.4719(3) 0.7055(4) 0.5490(3) 0.0572(11) Uani 1 1 d . . .
H25A H 0.5424 0.7590 0.6088 0.069 Uiso 1 1 calc R . .
C26 C 0.4107(4) 0.5837(4) 0.5304(3) 0.0560(11) Uani 1 1 d . . .
H26A H 0.4397 0.5533 0.5770 0.067 Uiso 1 1 calc R . .
C27 C 0.3079(4) 0.5064(3) 0.4446(3) 0.0496(10) Uani 1 1 d . . .
H27A H 0.2653 0.4226 0.4323 0.060 Uiso 1 1 calc R . .
C28 C 0.2660(3) 0.5501(3) 0.3759(2) 0.0391(8) Uani 1 1 d . . .
H28A H 0.1947 0.4958 0.3167 0.047 Uiso 1 1 calc R . .
C29 C 0.1105(2) 0.4736(2) -0.1285(2) 0.0246(7) Uani 1 1 d . . .
C30 C 0.0970(3) 0.3568(3) -0.1205(2) 0.0271(7) Uani 1 1 d . . .
C31 C 0.1706(3) 0.2154(3) -0.1463(3) 0.0437(9) Uani 1 1 d . . .
H31A H 0.0809 0.1544 -0.1824 0.052 Uiso 1 1 calc R . .
H31B H 0.1991 0.2105 -0.0805 0.052 Uiso 1 1 calc R . .
C32 C 0.2464(4) 0.1931(3) -0.2036(3) 0.0574(11) Uani 1 1 d . . .
H32A H 0.2370 0.1126 -0.2127 0.086 Uiso 1 1 calc R . .
H32B H 0.3348 0.2541 -0.1672 0.086 Uiso 1 1 calc R . .
H32C H 0.2170 0.1977 -0.2687 0.086 Uiso 1 1 calc R . .
C33 C 0.0766(3) 0.4625(3) -0.2335(2) 0.0299(7) Uani 1 1 d . . .
C34 C 0.0777(4) 0.5688(4) -0.3440(3) 0.0718(13) Uani 1 1 d . . .
H34A H 0.0221 0.4852 -0.3931 0.086 Uiso 1 1 calc R . .
H34B H 0.0314 0.6145 -0.3488 0.086 Uiso 1 1 calc R . .
C35 C 0.1893(4) 0.6249(5) -0.3646(3) 0.0944(16) Uani 1 1 d . . .
H35A H 0.1659 0.6261 -0.4317 0.142 Uiso 1 1 calc R . .
H35B H 0.2343 0.5789 -0.3601 0.142 Uiso 1 1 calc R . .
H35C H 0.2435 0.7077 -0.3161 0.142 Uiso 1 1 calc R . .
C36 C 0.3530(3) 1.0614(2) -0.0189(2) 0.0266(7) Uani 1 1 d . . .
C37 C 0.3531(3) 1.0042(3) -0.1180(2) 0.0290(7) Uani 1 1 d . . .
C38 C 0.4826(3) 1.0158(3) -0.2126(2) 0.0435(9) Uani 1 1 d . . .
H38A H 0.4406 0.9267 -0.2352 0.052 Uiso 1 1 calc R . .
H38B H 0.5731 1.0457 -0.1985 0.052 Uiso 1 1 calc R . .
C39 C 0.4303(3) 1.0506(3) -0.2929(2) 0.0526(10) Uani 1 1 d . . .
H39A H 0.4430 1.0161 -0.3526 0.079 Uiso 1 1 calc R . .
H39B H 0.4729 1.1388 -0.2713 0.079 Uiso 1 1 calc R . .
H39C H 0.3404 1.0200 -0.3079 0.079 Uiso 1 1 calc R . .
C40 C 0.4647(3) 1.1826(3) 0.0480(2) 0.0326(8) Uani 1 1 d . . .
C41 C 0.5587(3) 1.3931(3) 0.0869(3) 0.0535(10) Uani 1 1 d . . .
H41A H 0.5584 1.4473 0.0504 0.064 Uiso 1 1 calc R . .
H41B H 0.6368 1.3883 0.0954 0.064 Uiso 1 1 calc R . .
C42 C 0.5585(4) 1.4464(3) 0.1870(3) 0.0701(13) Uani 1 1 d . . .
H42A H 0.6320 1.5269 0.2230 0.105 Uiso 1 1 calc R . .
H42B H 0.5614 1.3945 0.2244 0.105 Uiso 1 1 calc R . .
H42C H 0.4821 1.4528 0.1793 0.105 Uiso 1 1 calc R . .
C43 C 0.1453(3) 1.1154(3) 0.3860(2) 0.0299(7) Uani 1 1 d . . .
C44 C 0.0364(3) 1.1179(3) 0.3414(2) 0.0381(8) Uani 1 1 d . . .
H44A H -0.0099 1.0743 0.2721 0.046 Uiso 1 1 calc R . .
C45 C -0.0059(3) 1.1827(3) 0.3958(3) 0.0476(9) Uani 1 1 d . . .
H45A H -0.0817 1.1816 0.3644 0.057 Uiso 1 1 calc R . .
C46 C 0.0618(4) 1.2485(3) 0.4953(3) 0.0499(10) Uani 1 1 d . . .
H46A H 0.0325 1.2927 0.5329 0.060 Uiso 1 1 calc R . .
C47 C 0.1723(4) 1.2507(3) 0.5411(2) 0.0512(10) Uani 1 1 d . . .
H47A H 0.2194 1.2976 0.6098 0.061 Uiso 1 1 calc R . .
C48 C 0.2152(3) 1.1844(3) 0.4867(2) 0.0383(8) Uani 1 1 d . . .
H48A H 0.2915 1.1864 0.5182 0.046 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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 O1 C1 107.9(2) . . ?
C30 O3 C31 116.8(2) . . ?
C33 O5 C34 118.7(3) . . ?
C37 O7 C38 116.4(2) . . ?
C40 O9 C41 114.5(3) . . ?
C6 N1 C9 109.9(2) . . ?
C21 N2 C18 110.0(2) . . ?
C22 C1 O1 122.8(2) . . ?
C22 C1 C2 130.1(3) . . ?
O1 C1 C2 106.9(2) . . ?
C3 C2 C1 109.0(2) . . ?
C2 C3 C4 109.0(3) . . ?
C5 C4 O1 123.6(2) . . ?
C5 C4 C3 129.3(3) . . ?
O1 C4 C3 107.0(2) . . ?
C4 C5 C6 127.9(3) . . ?
C4 C5 C23 116.6(2) . . ?
C6 C5 C23 115.5(2) . . ?
N1 C6 C7 106.6(2) . . ?
N1 C6 C5 126.2(2) . . ?
C7 C6 C5 126.9(3) . . ?
C6 C7 C8 108.5(3) . . ?
C9 C8 C7 107.6(2) . . ?
N1 C9 C8 107.2(2) . . ?
N1 C9 C10 123.0(2) . . ?
C8 C9 C10 129.7(2) . . ?
C29 C10 C9 122.5(3) . . ?
C29 C10 C11 120.6(3) . . ?
C9 C10 C11 116.9(2) . . ?
C12 C11 C16 119.6(3) . . ?
C12 C11 C10 119.2(2) . . ?
C16 C11 C10 121.2(3) . . ?
C11 C12 C13 120.7(3) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 C15 119.9(3) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 C17 120.4(3) . . ?
C16 C15 C17 118.8(3) . . ?
C15 C16 C11 119.6(3) . . ?
C36 C17 C18 122.5(2) . . ?
C36 C17 C15 124.3(2) . . ?
C18 C17 C15 113.0(2) . . ?
N2 C18 C19 106.8(2) . . ?
N2 C18 C17 121.1(2) . . ?
C19 C18 C17 132.0(2) . . ?
C18 C19 C20 108.1(2) . . ?
C21 C20 C19 108.2(2) . . ?
N2 C21 C20 106.9(2) . . ?
N2 C21 C22 125.0(2) . . ?
C20 C21 C22 127.8(2) . . ?
C1 C22 C21 125.7(2) . . ?
C1 C22 C43 119.3(2) . . ?
C21 C22 C43 114.9(2) . . ?
C28 C23 C24 118.4(3) . . ?
C28 C23 C5 121.6(3) . . ?
C24 C23 C5 120.0(3) . . ?
C25 C24 C23 120.3(3) . . ?
C26 C25 C24 120.2(4) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C28 120.2(4) . . ?
C27 C28 C23 120.9(3) . . ?
C10 C29 C33 125.5(3) . . ?
C10 C29 C30 124.0(3) . . ?
C33 C29 C30 110.5(2) . . ?
O2 C30 O3 123.9(3) . . ?
O2 C30 C29 123.0(3) . . ?
O3 C30 C29 112.9(2) . . ?
O3 C31 C32 107.4(3) . . ?
O4 C33 O5 123.9(3) . . ?
O4 C33 C29 122.6(3) . . ?
O5 C33 C29 113.4(2) . . ?
C35 C34 O5 108.6(4) . . ?
C17 C36 C37 121.8(3) . . ?
C17 C36 C40 121.2(2) . . ?
C37 C36 C40 116.9(2) . . ?
O6 C37 O7 124.5(3) . . ?
O6 C37 C36 125.5(3) . . ?
O7 C37 C36 110.0(2) . . ?
O7 C38 C39 111.9(3) . . ?
O8 C40 O9 124.6(3) . . ?
O8 C40 C36 124.0(3) . . ?
O9 C40 C36 111.3(3) . . ?
O9 C41 C42 113.1(3) . . ?
C44 C43 C48 118.7(3) . . ?
C44 C43 C22 119.0(3) . . ?
C48 C43 C22 122.3(3) . . ?
C45 C44 C43 121.3(3) . . ?
C46 C45 C44 119.8(3) . . ?
C45 C46 C47 120.3(3) . . ?
C46 C47 C48 120.3(3) . . ?
C43 C48 C47 119.6(3) . . ?
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
O1 C4 1.399(3) . ?
O1 C1 1.401(3) . ?
O2 C30 1.213(3) . ?
O3 C30 1.329(3) . ?
O3 C31 1.455(3) . ?
O4 C33 1.197(3) . ?
O5 C33 1.323(3) . ?
O5 C34 1.458(4) . ?
O6 C37 1.198(3) . ?
O7 C37 1.338(3) . ?
O7 C38 1.462(3) . ?
O8 C40 1.184(4) . ?
O9 C40 1.345(4) . ?
O9 C41 1.465(4) . ?
N1 C6 1.370(3) . ?
N1 C9 1.378(3) . ?
N2 C21 1.373(3) . ?
N2 C18 1.376(3) . ?
C1 C22 1.350(4) . ?
C1 C2 1.433(4) . ?
C2 C3 1.330(4) . ?
C3 C4 1.433(4) . ?
C4 C5 1.355(4) . ?
C5 C6 1.448(4) . ?
C5 C23 1.494(4) . ?
C6 C7 1.388(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.458(4) . ?
C10 C29 1.364(4) . ?
C10 C11 1.485(4) . ?
C11 C12 1.378(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.386(4) . ?
C15 C17 1.488(4) . ?
C17 C36 1.351(4) . ?
C17 C18 1.458(3) . ?
C18 C19 1.382(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.450(4) . ?
C22 C43 1.497(4) . ?
C23 C28 1.391(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.393(5) . ?
C25 C26 1.378(5) . ?
C26 C27 1.371(5) . ?
C27 C28 1.384(4) . ?
C29 C33 1.478(4) . ?
C29 C30 1.501(4) . ?
C31 C32 1.491(4) . ?
C34 C35 1.444(5) . ?
C36 C37 1.494(4) . ?
C36 C40 1.506(4) . ?
C38 C39 1.484(4) . ?
C41 C42 1.495(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.393(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.370(5) . ?
C46 C47 1.380(5) . ?
C47 C48 1.399(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21199769
