#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/38/4023867.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_4023867
loop_
_publ_author_name
'Igor Čerňa'
'Radek Pohl'
'Blanka Klepetářová'
'Michal Hocek'
_publ_contact_author_address
; 
Institute of Organic Chemistry and Biochemistry
Academy of Sciences of the Czech Republic
Flemingovo nam. 2
16010 Prague 6
Czech Republic
;
_publ_contact_author_email       hocek@uochb.cas.cz
_publ_contact_author_fax         '+420 220183559'
_publ_contact_author_name        'Michal Hocek'
_publ_contact_author_phone       '+420 220183324'
_publ_section_title
;
 Synthesis of 6,8,9-Tri- and 2,6,8,9-Tetrasubstituted Purines
 by a Combination of the Suzuki Cross-coupling,
 N-Arylation, and Direct C-H Arylation Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9048
_journal_page_last               9054
_journal_paper_doi               10.1021/jo8018126
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C33 H29 N5 O4'
_chemical_formula_sum            'C33 H29 N5 O4'
_chemical_formula_weight         559.62
_chemical_name_systematic
N,N,8,9-tetrakis(4-methoxyphenyl)-9H-purin-6-amine
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_date             08-08-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                97.982(5)
_cell_angle_beta                 101.901(6)
_cell_angle_gamma                112.999(7)
_cell_formula_units_Z            2
_cell_length_a                   9.8920(8)
_cell_length_b                   10.9199(7)
_cell_length_c                   15.2855(9)
_cell_measurement_reflns_used    19383
_cell_measurement_temperature    298
_cell_measurement_theta_max      77
_cell_measurement_theta_min      5
_cell_volume                     1442.4(2)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44274
_diffrn_reflns_theta_full        73.846
_diffrn_reflns_theta_max         77.733
_diffrn_reflns_theta_min         4.535
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       52(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0621
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000448
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.46 1.84 2.74 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0554
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0471
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4137
_reflns_number_total             6065
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            jo8018126_si_003.cif
_cod_data_source_block           CRYSTALS_cif
_cod_database_code               4023867
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O17 O 1.29863(15) 1.58885(15) 0.89898(9) 0.0773 1.0000 Uani . . . . . .
O25 O 0.54007(18) 0.64603(15) 0.59452(14) 0.0960 1.0000 Uani . . . . . .
O33 O 0.19174(15) 0.38938(13) 0.13286(9) 0.0716 1.0000 Uani . . . . . .
O41 O 0.7995(2) 0.97146(18) -0.08564(9) 0.0872 1.0000 Uani . . . . . .
N1 N 0.97022(16) 1.33194(13) 0.49369(9) 0.0532 1.0000 Uani . . . . . .
N3 N 0.90387(17) 1.26417(13) 0.32816(9) 0.0541 1.0000 Uani . . . . . .
N7 N 0.69202(14) 0.96522(12) 0.39881(8) 0.0465 1.0000 Uani . . . . . .
N9 N 0.72561(15) 1.02380(13) 0.26651(8) 0.0477 1.0000 Uani . . . . . .
N10 N 0.88452(15) 1.18388(13) 0.58630(8) 0.0499 1.0000 Uani . . . . . .
C2 C 0.9736(2) 1.35318(17) 0.41004(11) 0.0569 1.0000 Uani . . . . . .
C4 C 0.81645(17) 1.14023(15) 0.33713(10) 0.0460 1.0000 Uani . . . . . .
C5 C 0.79634(16) 1.10168(14) 0.41811(10) 0.0430 1.0000 Uani . . . . . .
C6 C 0.88368(17) 1.20487(15) 0.50019(10) 0.0451 1.0000 Uani . . . . . .
C8 C 0.65142(17) 0.92191(15) 0.30839(10) 0.0455 1.0000 Uani . . . . . .
C11 C 0.99377(18) 1.28687(16) 0.66727(10) 0.0480 1.0000 Uani . . . . . .
C12 C 0.9443(2) 1.3486(2) 0.73018(13) 0.0702 1.0000 Uani . . . . . .
C13 C 1.0482(2) 1.4479(2) 0.80725(13) 0.0771 1.0000 Uani . . . . . .
C14 C 1.2032(2) 1.48616(18) 0.82209(11) 0.0562 1.0000 Uani . . . . . .
C15 C 1.2529(2) 1.4221(2) 0.76096(12) 0.0636 1.0000 Uani . . . . . .
C16 C 1.1473(2) 1.32260(19) 0.68338(12) 0.0609 1.0000 Uani . . . . . .
C18 C 1.4577(3) 1.6349(3) 0.91348(17) 0.0957 1.0000 Uani . . . . . .
C19 C 0.79660(17) 1.04901(16) 0.59688(10) 0.0463 1.0000 Uani . . . . . .
C20 C 0.64647(18) 1.00842(17) 0.59658(11) 0.0525 1.0000 Uani . . . . . .
C21 C 0.5570(2) 0.87430(19) 0.59727(12) 0.0594 1.0000 Uani . . . . . .
C22 C 0.6194(2) 0.78208(18) 0.59774(13) 0.0628 1.0000 Uani . . . . . .
C23 C 0.7723(2) 0.8244(2) 0.60197(15) 0.0713 1.0000 Uani . . . . . .
C24 C 0.8608(2) 0.95771(19) 0.60184(13) 0.0615 1.0000 Uani . . . . . .
C26 C 0.3783(3) 0.5915(3) 0.5739(2) 0.1155 1.0000 Uani . . . . . .
C27 C 0.53229(17) 0.78346(15) 0.26066(10) 0.0472 1.0000 Uani . . . . . .
C28 C 0.48981(18) 0.68734(16) 0.31255(11) 0.0510 1.0000 Uani . . . . . .
C29 C 0.37619(19) 0.55486(17) 0.27318(11) 0.0552 1.0000 Uani . . . . . .
C30 C 0.30264(19) 0.51716(17) 0.17962(11) 0.0549 1.0000 Uani . . . . . .
C31 C 0.3407(2) 0.61251(18) 0.12747(11) 0.0601 1.0000 Uani . . . . . .
C32 C 0.45407(19) 0.74348(17) 0.16711(11) 0.0556 1.0000 Uani . . . . . .
C34 C 0.1453(3) 0.2889(2) 0.18483(16) 0.0817 1.0000 Uani . . . . . .
C35 C 0.74095(18) 1.01118(16) 0.17469(10) 0.0483 1.0000 Uani . . . . . .
C36 C 0.79510(19) 0.92013(17) 0.14129(11) 0.0543 1.0000 Uani . . . . . .
C37 C 0.8122(2) 0.90964(19) 0.05391(12) 0.0599 1.0000 Uani . . . . . .
C38 C 0.7782(2) 0.99109(19) -0.00019(11) 0.0603 1.0000 Uani . . . . . .
C39 C 0.7276(2) 1.0833(2) 0.03348(12) 0.0664 1.0000 Uani . . . . . .
C40 C 0.7086(2) 1.09317(19) 0.12170(11) 0.0599 1.0000 Uani . . . . . .
C42 C 0.7763(4) 1.0561(4) -0.14297(17) 0.1264 1.0000 Uani . . . . . .
H21 H 1.0357 1.4477 0.4084 0.0656 1.0000 Uiso R . . . . .
H121 H 0.8359 1.3214 0.7190 0.0787 1.0000 Uiso R . . . . .
H131 H 1.0134 1.4895 0.8504 0.0854 1.0000 Uiso R . . . . .
H151 H 1.3604 1.4447 0.7712 0.0713 1.0000 Uiso R . . . . .
H161 H 1.1814 1.2788 0.6402 0.0702 1.0000 Uiso R . . . . .
H181 H 1.5082 1.7077 0.9700 0.1189 1.0000 Uiso R . . . . .
H182 H 1.4866 1.6674 0.8605 0.1185 1.0000 Uiso R . . . . .
H183 H 1.4839 1.5595 0.9227 0.1190 1.0000 Uiso R . . . . .
H201 H 0.6030 1.0732 0.5946 0.0638 1.0000 Uiso R . . . . .
H211 H 0.4521 0.8463 0.5962 0.0723 1.0000 Uiso R . . . . .
H231 H 0.8146 0.7614 0.6041 0.0877 1.0000 Uiso R . . . . .
H241 H 0.9680 0.9882 0.6038 0.0738 1.0000 Uiso R . . . . .
H242 H 0.3416 0.4936 0.5684 0.1585 1.0000 Uiso R . . . . .
H243 H 0.3542 0.6341 0.6265 0.1584 1.0000 Uiso R . . . . .
H244 H 0.3376 0.6131 0.5174 0.1587 1.0000 Uiso R . . . . .
H281 H 0.5409 0.7139 0.3778 0.0583 1.0000 Uiso R . . . . .
H291 H 0.3493 0.4901 0.3105 0.0636 1.0000 Uiso R . . . . .
H311 H 0.2881 0.5881 0.0635 0.0645 1.0000 Uiso R . . . . .
H321 H 0.4784 0.8110 0.1296 0.0610 1.0000 Uiso R . . . . .
H341 H 0.0712 0.2033 0.1430 0.1067 1.0000 Uiso R . . . . .
H342 H 0.1006 0.3213 0.2283 0.1071 1.0000 Uiso R . . . . .
H343 H 0.2345 0.2770 0.2175 0.1069 1.0000 Uiso R . . . . .
H361 H 0.8195 0.8658 0.1796 0.0648 1.0000 Uiso R . . . . .
H371 H 0.8475 0.8462 0.0301 0.0712 1.0000 Uiso R . . . . .
H401 H 0.6733 1.1572 0.1454 0.0738 1.0000 Uiso R . . . . .
H402 H 0.7063 1.1412 -0.0029 0.0820 1.0000 Uiso R . . . . .
H421 H 0.8003 1.0287 -0.1995 0.2196 1.0000 Uiso R . . . . .
H422 H 0.8441 1.1522 -0.1116 0.2205 1.0000 Uiso R . . . . .
H423 H 0.6702 1.0412 -0.1554 0.2206 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 . O17 . C18 . 117.58(15) yes
C22 . O25 . C26 . 117.85(18) yes
C30 . O33 . C34 . 117.56(15) yes
C38 . O41 . C42 . 118.57(18) yes
C2 . N1 . C6 . 118.48(13) yes
C2 . N3 . C4 . 110.67(13) yes
C5 . N7 . C8 . 105.18(12) yes
C4 . N9 . C8 . 105.94(12) yes
C4 . N9 . C35 . 123.13(12) yes
C8 . N9 . C35 . 129.31(12) yes
C6 . N10 . C11 . 120.93(13) yes
C6 . N10 . C19 . 119.88(12) yes
C11 . N10 . C19 . 118.12(12) yes
N1 . C2 . N3 . 129.14(15) yes
N1 . C2 . H21 . 115.8 no
N3 . C2 . H21 . 115.1 no
N9 . C4 . N3 . 126.50(14) yes
N9 . C4 . C5 . 105.95(12) yes
N3 . C4 . C5 . 127.55(14) yes
C4 . C5 . N7 . 110.42(12) yes
C4 . C5 . C6 . 115.61(13) yes
N7 . C5 . C6 . 133.96(13) yes
C5 . C6 . N10 . 123.78(13) yes
C5 . C6 . N1 . 118.39(13) yes
N10 . C6 . N1 . 117.82(13) yes
N9 . C8 . N7 . 112.48(12) yes
N9 . C8 . C27 . 125.98(13) yes
N7 . C8 . C27 . 121.40(13) yes
N10 . C11 . C12 . 120.12(15) yes
N10 . C11 . C16 . 120.60(14) yes
C12 . C11 . C16 . 119.27(15) yes
C11 . C12 . C13 . 120.37(17) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 120.9 no
C12 . C13 . C14 . 120.20(17) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 119.9 no
C13 . C14 . O17 . 116.26(15) yes
C13 . C14 . C15 . 119.66(15) yes
O17 . C14 . C15 . 124.08(16) yes
C14 . C15 . C16 . 119.66(17) yes
C14 . C15 . H151 . 121.1 no
C16 . C15 . H151 . 119.3 no
C15 . C16 . C11 . 120.79(16) yes
C15 . C16 . H161 . 120.0 no
C11 . C16 . H161 . 119.2 no
O17 . C18 . H181 . 107.1 no
O17 . C18 . H182 . 109.9 no
H181 . C18 . H182 . 111.8 no
O17 . C18 . H183 . 108.6 no
H181 . C18 . H183 . 108.5 no
H182 . C18 . H183 . 110.9 no
N10 . C19 . C20 . 120.26(14) yes
N10 . C19 . C24 . 119.75(14) yes
C20 . C19 . C24 . 119.88(15) yes
C19 . C20 . C21 . 120.37(16) yes
C19 . C20 . H201 . 119.5 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C22 . 119.49(16) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . O25 . 124.43(17) yes
C21 . C22 . C23 . 120.10(17) yes
O25 . C22 . C23 . 115.47(17) yes
C22 . C23 . C24 . 120.13(17) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 120.4 no
C19 . C24 . C23 . 119.89(16) yes
C19 . C24 . H241 . 119.2 no
C23 . C24 . H241 . 120.8 no
O25 . C26 . H242 . 106.2 no
O25 . C26 . H243 . 107.5 no
H242 . C26 . H243 . 110.2 no
O25 . C26 . H244 . 109.3 no
H242 . C26 . H244 . 112.7 no
H243 . C26 . H244 . 110.6 no
C8 . C27 . C28 . 118.13(13) yes
C8 . C27 . C32 . 124.19(15) yes
C28 . C27 . C32 . 117.62(14) yes
C27 . C28 . C29 . 121.86(15) yes
C27 . C28 . H281 . 118.8 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 119.22(16) yes
C28 . C29 . H291 . 120.3 no
C30 . C29 . H291 . 120.5 no
C29 . C30 . O33 . 124.57(16) yes
C29 . C30 . C31 . 119.65(15) yes
O33 . C30 . C31 . 115.78(15) yes
C30 . C31 . C32 . 120.65(15) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 119.3 no
C27 . C32 . C31 . 120.96(16) yes
C27 . C32 . H321 . 119.1 no
C31 . C32 . H321 . 119.9 no
O33 . C34 . H341 . 108.6 no
O33 . C34 . H342 . 107.3 no
H341 . C34 . H342 . 110.8 no
O33 . C34 . H343 . 110.0 no
H341 . C34 . H343 . 109.4 no
H342 . C34 . H343 . 110.7 no
N9 . C35 . C36 . 119.80(14) yes
N9 . C35 . C40 . 120.09(14) yes
C36 . C35 . C40 . 120.05(14) yes
C35 . C36 . C37 . 119.81(16) yes
C35 . C36 . H361 . 118.9 no
C37 . C36 . H361 . 121.3 no
C36 . C37 . C38 . 120.33(17) yes
C36 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 119.4 no
C37 . C38 . O41 . 115.02(17) yes
C37 . C38 . C39 . 119.93(15) yes
O41 . C38 . C39 . 125.04(18) yes
C38 . C39 . C40 . 119.85(17) yes
C38 . C39 . H402 . 120.3 no
C40 . C39 . H402 . 119.8 no
C39 . C40 . C35 . 119.99(17) yes
C39 . C40 . H401 . 120.2 no
C35 . C40 . H401 . 119.8 no
O41 . C42 . H421 . 106.4 no
O41 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 111.1 no
O41 . C42 . H423 . 108.3 no
H421 . C42 . H423 . 111.6 no
H422 . C42 . H423 . 110.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O17 . C14 . 1.3709(19) yes
O17 . C18 . 1.409(3) yes
O25 . C22 . 1.370(2) yes
O25 . C26 . 1.418(3) yes
O33 . C30 . 1.3655(19) yes
O33 . C34 . 1.430(2) yes
O41 . C38 . 1.367(2) yes
O41 . C42 . 1.408(3) yes
N1 . C2 . 1.336(2) yes
N1 . C6 . 1.3465(19) yes
N3 . C2 . 1.330(2) yes
N3 . C4 . 1.336(2) yes
N7 . C5 . 1.3868(18) yes
N7 . C8 . 1.3177(18) yes
N9 . C4 . 1.3839(18) yes
N9 . C8 . 1.3928(19) yes
N9 . C35 . 1.4361(18) yes
N10 . C6 . 1.3659(19) yes
N10 . C11 . 1.4411(18) yes
N10 . C19 . 1.4404(19) yes
C2 . H21 . 0.981 no
C4 . C5 . 1.389(2) yes
C5 . C6 . 1.4106(19) yes
C8 . C27 . 1.468(2) yes
C11 . C12 . 1.375(2) yes
C11 . C16 . 1.370(2) yes
C12 . C13 . 1.376(2) yes
C12 . H121 . 0.963 no
C13 . C14 . 1.381(3) yes
C13 . H131 . 0.945 no
C14 . C15 . 1.372(2) yes
C15 . C16 . 1.386(2) yes
C15 . H151 . 0.965 no
C16 . H161 . 0.953 no
C18 . H181 . 0.974 no
C18 . H182 . 0.980 no
C18 . H183 . 0.975 no
C19 . C20 . 1.373(2) yes
C19 . C24 . 1.378(2) yes
C20 . C21 . 1.387(2) yes
C20 . H201 . 0.962 no
C21 . C22 . 1.372(3) yes
C21 . H211 . 0.957 no
C22 . C23 . 1.382(3) yes
C23 . C24 . 1.376(3) yes
C23 . H231 . 0.935 no
C24 . H241 . 0.972 no
C26 . H242 . 0.971 no
C26 . H243 . 0.990 no
C26 . H244 . 0.974 no
C27 . C28 . 1.390(2) yes
C27 . C32 . 1.393(2) yes
C28 . C29 . 1.388(2) yes
C28 . H281 . 0.965 no
C29 . C30 . 1.385(2) yes
C29 . H291 . 0.961 no
C30 . C31 . 1.382(2) yes
C31 . C32 . 1.377(2) yes
C31 . H311 . 0.953 no
C32 . H321 . 0.982 no
C34 . H341 . 0.962 no
C34 . H342 . 0.970 no
C34 . H343 . 0.985 no
C35 . C36 . 1.387(2) yes
C35 . C40 . 1.370(2) yes
C36 . C37 . 1.375(2) yes
C36 . H361 . 0.951 no
C37 . C38 . 1.382(3) yes
C37 . H371 . 0.952 no
C38 . C39 . 1.373(3) yes
C39 . C40 . 1.395(2) yes
C39 . H402 . 0.951 no
C40 . H401 . 0.957 no
C42 . H421 . 0.980 no
C42 . H422 . 0.979 no
C42 . H423 . 0.969 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658797
