#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/40/4024097.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_4024097
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            'C47 H41 N3 O9'
_chemical_formula_weight         791.83
_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                68.8260(10)
_cell_angle_beta                 83.0250(10)
_cell_angle_gamma                75.2970(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1293(7)
_cell_length_b                   13.3588(8)
_cell_length_c                   13.7337(8)
_cell_measurement_reflns_used    2115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.24
_cell_volume                     2006.0(2)
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12882
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.311
_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          0.20
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.0610
_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)+(0.0746P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                3768
_reflns_number_total             8987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070872ksi20070427_112343.cif
_cod_data_source_block           jsd1342
_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               4024097
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 0.77121(17) 0.67185(17) 0.23123(16) 0.0278(5) Uani 1 1 d . . .
O2 O 0.4587(2) 1.2353(2) 0.17266(18) 0.0456(7) Uani 1 1 d . . .
O3 O 0.4743(2) 1.11439(18) 0.08999(17) 0.0380(6) Uani 1 1 d . . .
O4 O 0.2596(2) 1.0311(2) 0.3801(2) 0.0651(9) Uani 1 1 d . . .
O5 O 0.2395(2) 1.1376(2) 0.21239(19) 0.0490(7) Uani 1 1 d . . .
O6 O 0.1324(2) 0.5956(2) 0.60589(19) 0.0499(7) Uani 1 1 d . . .
O7 O 0.1918(2) 0.7506(2) 0.5207(2) 0.0537(8) Uani 1 1 d . . .
O8 O 0.3110(2) 0.39778(19) 0.53154(17) 0.0342(6) Uani 1 1 d . . .
O9 O 0.1636(2) 0.5040(2) 0.42990(19) 0.0433(7) Uani 1 1 d . . .
N1 N 0.5486(2) 0.5964(2) 0.31646(19) 0.0254(6) Uani 1 1 d . . .
H1A H 0.5945 0.6151 0.3484 0.031 Uiso 1 1 calc R . .
N2 N 0.6925(2) 0.8619(2) 0.2873(2) 0.0279(7) Uani 1 1 d . . .
H2A H 0.6694 0.8005 0.3027 0.034 Uiso 1 1 calc R . .
N3 N 0.4359(2) 0.8024(2) 0.3803(2) 0.0269(6) Uani 1 1 d . . .
C1 C 0.7812(3) 0.5887(2) 0.1896(2) 0.0260(8) Uani 1 1 d . . .
C2 C 0.8771(3) 0.7008(3) 0.2165(3) 0.0288(8) Uani 1 1 d . . .
C3 C 0.9546(3) 0.6259(3) 0.1733(3) 0.0345(9) Uani 1 1 d . . .
H3B H 1.0339 0.6223 0.1602 0.041 Uiso 1 1 calc R . .
C4 C 0.8976(3) 0.5620(3) 0.1545(3) 0.0312(8) Uani 1 1 d . . .
H4A H 0.9289 0.5077 0.1230 0.037 Uiso 1 1 calc R . .
C5 C 0.8910(3) 0.7916(3) 0.2306(3) 0.0308(8) Uani 1 1 d . . .
C6 C 0.8006(3) 0.8730(3) 0.2563(3) 0.0304(8) Uani 1 1 d . . .
C7 C 0.6250(3) 0.9584(3) 0.2914(3) 0.0308(8) Uani 1 1 d . . .
C8 C 0.6924(3) 1.0332(3) 0.2646(3) 0.0447(10) Uani 1 1 d . . .
H8A H 0.6684 1.1081 0.2604 0.054 Uiso 1 1 calc R . .
C9 C 0.8021(3) 0.9800(3) 0.2446(3) 0.0415(10) Uani 1 1 d . . .
H9A H 0.8670 1.0115 0.2261 0.050 Uiso 1 1 calc R . .
C10 C 0.5033(3) 0.9695(3) 0.3200(3) 0.0315(8) Uani 1 1 d . . .
C11 C 0.4772(3) 0.8713(3) 0.4078(3) 0.0293(8) Uani 1 1 d . . .
C12 C 0.5063(3) 0.8516(3) 0.5092(3) 0.0353(9) Uani 1 1 d . . .
H12A H 0.5398 0.9014 0.5239 0.042 Uiso 1 1 calc R . .
C13 C 0.4855(3) 0.7583(3) 0.5880(3) 0.0335(9) Uani 1 1 d . . .
H13A H 0.5017 0.7436 0.6585 0.040 Uiso 1 1 calc R . .
C14 C 0.4403(3) 0.6870(3) 0.5613(2) 0.0284(8) Uani 1 1 d . . .
H14A H 0.4249 0.6220 0.6135 0.034 Uiso 1 1 calc R . .
C15 C 0.4176(3) 0.7107(3) 0.4582(2) 0.0256(8) Uani 1 1 d . . .
C16 C 0.3745(3) 0.6315(3) 0.4276(2) 0.0254(8) Uani 1 1 d . . .
C17 C 0.4357(3) 0.5971(3) 0.3441(2) 0.0264(8) Uani 1 1 d . . .
C18 C 0.5796(3) 0.5623(2) 0.2320(2) 0.0241(7) Uani 1 1 d . . .
C19 C 0.4833(3) 0.5427(3) 0.2042(2) 0.0283(8) Uani 1 1 d . . .
H19A H 0.4789 0.5189 0.1477 0.034 Uiso 1 1 calc R . .
C20 C 0.3934(3) 0.5637(3) 0.2733(2) 0.0298(8) Uani 1 1 d . . .
H20A H 0.3176 0.5566 0.2725 0.036 Uiso 1 1 calc R . .
C21 C 0.6927(3) 0.5472(2) 0.1833(2) 0.0259(8) Uani 1 1 d . . .
C22 C 1.0045(3) 0.8214(3) 0.2048(3) 0.0366(9) Uani 1 1 d . . .
C23 C 1.0723(4) 0.8138(3) 0.2820(4) 0.0694(15) Uani 1 1 d . . .
H23A H 1.0497 0.7828 0.3531 0.083 Uiso 1 1 calc R . .
C24 C 1.1716(4) 0.8502(4) 0.2582(5) 0.0837(19) Uani 1 1 d . . .
H24A H 1.2161 0.8457 0.3126 0.100 Uiso 1 1 calc R . .
C25 C 1.2069(4) 0.8932(4) 0.1557(5) 0.0712(16) Uani 1 1 d . . .
H25A H 1.2755 0.9188 0.1391 0.085 Uiso 1 1 calc R . .
C26 C 1.1431(4) 0.8989(4) 0.0780(4) 0.0753(15) Uani 1 1 d . . .
H26A H 1.1674 0.9272 0.0069 0.090 Uiso 1 1 calc R . .
C27 C 1.0431(4) 0.8633(4) 0.1039(4) 0.0612(13) Uani 1 1 d . . .
H27A H 0.9989 0.8680 0.0492 0.073 Uiso 1 1 calc R . .
C28 C 0.4237(3) 1.0561(3) 0.2664(3) 0.0329(8) Uani 1 1 d . . .
C29 C 0.4549(3) 1.1469(3) 0.1722(3) 0.0319(8) Uani 1 1 d . . .
C30 C 0.5054(3) 1.1935(3) -0.0091(3) 0.0397(9) Uani 1 1 d . . .
H30A H 0.5873 1.1933 -0.0113 0.048 Uiso 1 1 calc R . .
H30B H 0.4602 1.2688 -0.0170 0.048 Uiso 1 1 calc R . .
C31 C 0.4808(3) 1.1591(3) -0.0947(3) 0.0477(10) Uani 1 1 d . . .
H31A H 0.5006 1.2105 -0.1623 0.057 Uiso 1 1 calc R . .
H31B H 0.3995 1.1597 -0.0917 0.057 Uiso 1 1 calc R . .
H31C H 0.5261 1.0846 -0.0861 0.057 Uiso 1 1 calc R . .
C32 C 0.3011(3) 1.0720(3) 0.2958(3) 0.0376(9) Uani 1 1 d . . .
C33 C 0.1176(3) 1.1586(4) 0.2255(3) 0.0535(11) Uani 1 1 d . . .
H33A H 0.0925 1.1927 0.2799 0.064 Uiso 1 1 calc R . .
H33B H 0.0922 1.0886 0.2477 0.064 Uiso 1 1 calc R . .
C34 C 0.0676(4) 1.2338(5) 0.1246(4) 0.104(2) Uani 1 1 d . . .
H34A H -0.0158 1.2491 0.1322 0.124 Uiso 1 1 calc R . .
H34B H 0.0925 1.1991 0.0714 0.124 Uiso 1 1 calc R . .
H34C H 0.0930 1.3029 0.1034 0.124 Uiso 1 1 calc R . .
C35 C 0.2814(3) 0.5929(3) 0.4790(2) 0.0287(8) Uani 1 1 d . . .
C36 C 0.1958(3) 0.6444(3) 0.5424(3) 0.0347(9) Uani 1 1 d . . .
C37 C 0.1067(4) 0.8058(4) 0.5803(5) 0.0858(17) Uani 1 1 d . . .
H37A H 0.0323 0.8289 0.5466 0.103 Uiso 1 1 calc R . .
H37B H 0.0983 0.7527 0.6514 0.103 Uiso 1 1 calc R . .
C38 C 0.1324(6) 0.8938(6) 0.5880(6) 0.158(3) Uani 1 1 d . . .
H38A H 0.0722 0.9267 0.6290 0.190 Uiso 1 1 calc R . .
H38B H 0.1386 0.9478 0.5180 0.190 Uiso 1 1 calc R . .
H38C H 0.2051 0.8715 0.6226 0.190 Uiso 1 1 calc R . .
C39 C 0.2564(3) 0.4879(3) 0.4809(3) 0.0302(8) Uani 1 1 d . . .
C40 C 0.1215(3) 0.4059(3) 0.4457(3) 0.0555(12) Uani 1 1 d . . .
H40A H 0.0389 0.4280 0.4327 0.067 Uiso 1 1 calc R . .
H40B H 0.1319 0.3566 0.5193 0.067 Uiso 1 1 calc R . .
C41 C 0.1807(4) 0.3447(4) 0.3764(4) 0.0752(15) Uani 1 1 d . . .
H41A H 0.1498 0.2796 0.3903 0.090 Uiso 1 1 calc R . .
H41B H 0.2625 0.3214 0.3898 0.090 Uiso 1 1 calc R . .
H41C H 0.1690 0.3924 0.3034 0.090 Uiso 1 1 calc R . .
C42 C 0.7118(3) 0.4801(3) 0.1131(2) 0.0262(8) Uani 1 1 d . . .
C43 C 0.7103(3) 0.3696(3) 0.1493(3) 0.0367(9) Uani 1 1 d . . .
H43A H 0.6968 0.3331 0.2216 0.044 Uiso 1 1 calc R . .
C44 C 0.7285(3) 0.3115(3) 0.0809(3) 0.0427(10) Uani 1 1 d . . .
H44A H 0.7273 0.2355 0.1067 0.051 Uiso 1 1 calc R . .
C45 C 0.7479(3) 0.3627(3) -0.0232(3) 0.0400(9) Uani 1 1 d . . .
H45A H 0.7614 0.3221 -0.0694 0.048 Uiso 1 1 calc R . .
C46 C 0.7482(3) 0.4724(3) -0.0612(3) 0.0428(10) Uani 1 1 d . . .
H46A H 0.7603 0.5083 -0.1339 0.051 Uiso 1 1 calc R . .
C47 C 0.7306(3) 0.5314(3) 0.0066(3) 0.0373(9) Uani 1 1 d . . .
H47A H 0.7314 0.6075 -0.0200 0.045 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
C1 O1 C2 107.7(2) . . ?
C29 O3 C30 117.0(3) . . ?
C32 O5 C33 117.7(3) . . ?
C36 O7 C37 115.9(3) . . ?
C39 O9 C40 116.0(3) . . ?
C18 N1 C17 110.4(2) . . ?
C6 N2 C7 110.8(3) . . ?
C11 N3 C15 116.3(3) . . ?
C21 C1 O1 123.6(3) . . ?
C21 C1 C4 129.0(3) . . ?
O1 C1 C4 107.4(3) . . ?
C5 C2 O1 122.7(3) . . ?
C5 C2 C3 130.1(3) . . ?
O1 C2 C3 106.8(3) . . ?
C4 C3 C2 109.2(3) . . ?
C3 C4 C1 108.6(3) . . ?
C2 C5 C6 125.2(3) . . ?
C2 C5 C22 119.2(3) . . ?
C6 C5 C22 115.0(3) . . ?
N2 C6 C9 106.3(3) . . ?
N2 C6 C5 125.6(3) . . ?
C9 C6 C5 127.8(3) . . ?
N2 C7 C8 107.1(3) . . ?
N2 C7 C10 121.7(3) . . ?
C8 C7 C10 131.2(3) . . ?
C7 C8 C9 107.7(3) . . ?
C6 C9 C8 108.1(3) . . ?
C28 C10 C7 122.3(3) . . ?
C28 C10 C11 124.1(3) . . ?
C7 C10 C11 113.4(3) . . ?
N3 C11 C12 124.1(3) . . ?
N3 C11 C10 115.8(3) . . ?
C12 C11 C10 119.8(3) . . ?
C13 C12 C11 118.7(3) . . ?
C12 C13 C14 117.9(3) . . ?
C15 C14 C13 119.7(3) . . ?
N3 C15 C14 123.2(3) . . ?
N3 C15 C16 116.7(3) . . ?
C14 C15 C16 120.1(3) . . ?
C35 C16 C17 122.4(3) . . ?
C35 C16 C15 120.4(3) . . ?
C17 C16 C15 117.2(3) . . ?
N1 C17 C20 106.8(3) . . ?
N1 C17 C16 125.0(3) . . ?
C20 C17 C16 128.1(3) . . ?
N1 C18 C19 106.9(3) . . ?
N1 C18 C21 126.3(3) . . ?
C19 C18 C21 126.9(3) . . ?
C18 C19 C20 108.5(3) . . ?
C19 C20 C17 107.4(3) . . ?
C1 C21 C18 128.7(3) . . ?
C1 C21 C42 116.0(3) . . ?
C18 C21 C42 115.2(3) . . ?
C27 C22 C23 116.7(4) . . ?
C27 C22 C5 121.9(3) . . ?
C23 C22 C5 121.3(4) . . ?
C24 C23 C22 121.5(5) . . ?
C23 C24 C25 120.0(5) . . ?
C26 C25 C24 119.7(5) . . ?
C25 C26 C27 119.1(5) . . ?
C22 C27 C26 122.9(4) . . ?
C10 C28 C32 123.5(3) . . ?
C10 C28 C29 121.5(3) . . ?
C32 C28 C29 114.9(3) . . ?
O2 C29 O3 126.0(3) . . ?
O2 C29 C28 124.2(3) . . ?
O3 C29 C28 109.8(3) . . ?
O3 C30 C31 107.3(3) . . ?
O4 C32 O5 123.3(4) . . ?
O4 C32 C28 126.7(3) . . ?
O5 C32 C28 110.0(3) . . ?
O5 C33 C34 108.4(3) . . ?
C16 C35 C36 125.7(3) . . ?
C16 C35 C39 123.5(3) . . ?
C36 C35 C39 110.8(3) . . ?
O6 C36 O7 123.1(4) . . ?
O6 C36 C35 123.0(4) . . ?
O7 C36 C35 113.8(3) . . ?
C38 C37 O7 113.6(5) . . ?
O8 C39 O9 124.1(3) . . ?
O8 C39 C35 122.4(3) . . ?
O9 C39 C35 113.2(3) . . ?
O9 C40 C41 112.6(3) . . ?
C43 C42 C47 118.3(3) . . ?
C43 C42 C21 122.9(3) . . ?
C47 C42 C21 118.8(3) . . ?
C42 C43 C44 120.5(3) . . ?
C45 C44 C43 120.5(3) . . ?
C44 C45 C46 120.1(3) . . ?
C45 C46 C47 120.0(3) . . ?
C46 C47 C42 120.6(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 C1 1.395(3) . ?
O1 C2 1.405(4) . ?
O2 C29 1.197(4) . ?
O3 C29 1.325(4) . ?
O3 C30 1.466(4) . ?
O4 C32 1.196(4) . ?
O5 C32 1.338(4) . ?
O5 C33 1.434(4) . ?
O6 C36 1.207(4) . ?
O7 C36 1.329(4) . ?
O7 C37 1.457(5) . ?
O8 C39 1.214(4) . ?
O9 C39 1.329(4) . ?
O9 C40 1.460(4) . ?
N1 C18 1.373(4) . ?
N1 C17 1.374(4) . ?
N2 C6 1.356(4) . ?
N2 C7 1.357(4) . ?
N3 C11 1.331(4) . ?
N3 C15 1.353(4) . ?
C1 C21 1.352(4) . ?
C1 C4 1.434(4) . ?
C2 C5 1.349(4) . ?
C2 C3 1.432(4) . ?
C3 C4 1.332(4) . ?
C5 C6 1.446(5) . ?
C5 C22 1.495(5) . ?
C6 C9 1.384(4) . ?
C7 C8 1.371(4) . ?
C7 C10 1.464(5) . ?
C8 C9 1.386(5) . ?
C10 C28 1.342(4) . ?
C10 C11 1.501(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.381(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.491(4) . ?
C16 C35 1.371(4) . ?
C16 C17 1.442(4) . ?
C17 C20 1.399(4) . ?
C18 C19 1.385(4) . ?
C18 C21 1.451(4) . ?
C19 C20 1.398(4) . ?
C21 C42 1.499(4) . ?
C22 C27 1.367(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.372(6) . ?
C24 C25 1.374(7) . ?
C25 C26 1.361(7) . ?
C26 C27 1.375(5) . ?
C28 C32 1.475(5) . ?
C28 C29 1.506(5) . ?
C30 C31 1.491(5) . ?
C33 C34 1.479(6) . ?
C35 C36 1.470(5) . ?
C35 C39 1.498(4) . ?
C37 C38 1.331(7) . ?
C40 C41 1.478(6) . ?
C42 C43 1.382(4) . ?
C42 C47 1.391(4) . ?
C43 C44 1.387(5) . ?
C44 C45 1.365(5) . ?
C45 C46 1.367(5) . ?
C46 C47 1.389(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21199768
