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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302218.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_4302218
loop_
_publ_author_name
'Victor N. Nemykin'
'Alexey Y. Koposov'
'Brian C. Netzel'
'Mekhman S. Yusubov'
'Viktor V. Zhdankin'
_publ_contact_author_address
; 
 Department of Chemistry, 
 University of Minnesota Duluth, 
 1039 University Drive, 
 Duluth, MN, 55812. 
;
_publ_contact_author_email       vnemykin@d.umn.edu
_publ_contact_author_fax         '+1 218 7267394'
_publ_contact_author_name        'Victor N. Nemykin'
_publ_contact_author_phone       '+1 218 7266729'
_publ_section_title
;
Self-Assembly of Hydroxy(phenyl)iodonium Ions in Acidic Aqueous Solution:
Preparation, and X-ray Crystal Structures of Oligomeric Phenyliodine(III)
Sulfates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4908
_journal_page_last               4917
_journal_paper_doi               10.1021/ic900282k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H22 I4 O11 S2'
_chemical_formula_sum            'C24 H22 I4 O11 S2'
_chemical_formula_weight         1058.18
_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
_audit_creation_date             05-05-26
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                114.221(4)
_cell_angle_beta                 111.995(4)
_cell_angle_gamma                91.960(4)
_cell_formula_units_Z            2
_cell_length_a                   10.707(3)
_cell_length_b                   12.529(4)
_cell_length_c                   13.899(4)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    193
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1537.2(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18416
_diffrn_reflns_theta_full        26.661
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.776
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.245
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8633
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.000816
_refine_ls_structure_factor_coef Fsqd
_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: 
 16.2 18.9 10.3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0399
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0376
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5809
_reflns_number_total             6977
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.29410(8)
_oxford_structure_analysis_title 'XYZN file = SHELXL INS file, from DIRDIF out'
_cod_data_source_file            ic900282k_si_001.cif
_cod_data_source_block           CRYSTALS_cif
_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_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4302218
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
I1 I 0.078636(18) 0.219326(16) 0.008516(15) 0.0213 1.0000 Uani . . . . . .
I2 I -0.510645(18) -0.367422(16) -0.592096(16) 0.0223 1.0000 Uani . . . . . .
I3 I -0.813152(19) -0.375698(16) -0.315083(16) 0.0223 1.0000 Uani . . . . . .
I4 I -0.159807(18) -0.242877(15) -0.438332(15) 0.0196 1.0000 Uani . . . . . .
S5 S 0.04489(7) -0.07491(6) -0.15776(6) 0.0195 1.0000 Uani . . . . . .
S6 S -0.79483(7) -0.48020(6) -0.59283(6) 0.0222 1.0000 Uani . . . . . .
O7 O 0.1453(2) 0.04178(18) -0.0969(2) 0.0282 1.0000 Uani . . . . . .
O8 O 0.1003(2) -0.15082(19) -0.10223(19) 0.0297 1.0000 Uani . . . . . .
O9 O 0.0370(2) -0.13263(19) -0.28087(17) 0.0242 1.0000 Uani . . . . . .
O10 O -0.7763(2) -0.3342(2) -0.15386(19) 0.0309 1.0000 Uani . . . . . .
O11 O -0.6815(2) -0.5303(2) -0.5426(2) 0.0318 1.0000 Uani . . . . . .
O12 O 0.0420(3) 0.37726(19) 0.08575(19) 0.0324 1.0000 Uani . . . . . .
O13 O -0.0901(2) -0.05917(19) -0.16229(19) 0.0278 1.0000 Uani . . . . . .
O14 O -0.3267(2) -0.33669(19) -0.59287(17) 0.0242 1.0000 Uani . . . . . .
O15 O -0.8528(3) -0.4141(2) -0.5098(2) 0.0395 1.0000 Uani . . . . . .
O16 O -0.7403(2) -0.3929(2) -0.6238(2) 0.0365 1.0000 Uani . . . . . .
O17 O -0.9063(3) -0.5748(2) -0.6973(2) 0.0401 1.0000 Uani . . . . . .
C18 C -0.4022(3) -0.2181(3) -0.2451(3) 0.0315 1.0000 Uani D . . . . .
C19 C -0.5270(3) -0.2979(3) -0.2923(3) 0.0296 1.0000 Uani D . . . . .
C20 C 0.2121(8) 0.4025(3) -0.1502(4) 0.0850 1.0000 Uani D . . . . .
C21 C -0.1838(3) -0.0121(4) -0.6030(3) 0.0417 1.0000 Uani D . . . . .
C22 C -0.6300(3) -0.2559(3) -0.2595(2) 0.0230 1.0000 Uani D . . . . .
C23 C -0.5877(3) -0.2881(3) -0.7019(2) 0.0215 1.0000 Uani D . . . . .
C24 C -0.1650(3) -0.0922(3) -0.4714(3) 0.0241 1.0000 Uani D . . . . .
C25 C -0.6856(3) -0.3595(3) -0.8142(3) 0.0293 1.0000 Uani D . . . . .
C26 C -0.5364(3) -0.1671(3) -0.6597(3) 0.0276 1.0000 Uani D . . . . .
C27 C -0.4863(3) -0.0591(3) -0.1355(3) 0.0333 1.0000 Uani D . . . . .
C28 C -0.1730(3) -0.1098(3) -0.5785(3) 0.0313 1.0000 Uani D . . . . .
C29 C 0.1960(4) 0.2914(3) -0.0507(3) 0.0321 1.0000 Uani D . . . . .
C30 C -0.5864(3) -0.1168(3) -0.7353(3) 0.0336 1.0000 Uani D . . . . .
C31 C -0.1779(3) 0.1116(3) -0.4156(4) 0.0399 1.0000 Uani D . . . . .
C32 C -0.6128(3) -0.1372(3) -0.1833(3) 0.0295 1.0000 Uani D . . . . .
C33 C 0.3295(4) 0.2777(3) -0.0269(4) 0.0509 1.0000 Uani D . . . . .
C34 C -0.1862(3) 0.0971(4) -0.5217(4) 0.0451 1.0000 Uani D . . . . .
C35 C -0.3808(3) -0.1003(3) -0.1659(3) 0.0289 1.0000 Uani D . . . . .
C36 C -0.1663(3) 0.0157(3) -0.3880(3) 0.0315 1.0000 Uani D . . . . .
C37 C -0.7343(3) -0.3068(3) -0.8881(3) 0.0351 1.0000 Uani D . . . . .
C38 C 0.3430(8) 0.3899(4) -0.1289(5) 0.0984 1.0000 Uani D . . . . .
C39 C -0.6848(3) -0.1869(3) -0.8485(3) 0.0341 1.0000 Uani D . . . . .
C40 C 0.1332(5) 0.3534(3) -0.1112(3) 0.0525 1.0000 Uani D . . . . .
C41 C 0.4029(6) 0.3283(4) -0.0677(5) 0.0847 1.0000 Uani D . . . . .
H181 H -0.3308(19) -0.2468(17) -0.2681(13) 0.0370 1.0000 Uiso D . . . . .
H191 H -0.542(2) -0.3813(16) -0.3474(12) 0.0329 1.0000 Uiso D . . . . .
H201 H 0.170(2) 0.4449(12) -0.1938(12) 0.1073 1.0000 Uiso D . . . . .
H211 H -0.1901(10) -0.0216(18) -0.6777(16) 0.0555 1.0000 Uiso D . . . . .
H251 H -0.7189(15) -0.4435(16) -0.8413(17) 0.0329 1.0000 Uiso D . . . . .
H261 H -0.4659(15) -0.1187(17) -0.5796(15) 0.0323 1.0000 Uiso D . . . . .
H271 H -0.472(2) 0.0246(16) -0.0801(12) 0.0428 1.0000 Uiso D . . . . .
H281 H -0.1704(10) -0.1851(16) -0.6335(16) 0.0414 1.0000 Uiso D . . . . .
H301 H -0.5527(16) -0.0327(16) -0.7092(17) 0.0418 1.0000 Uiso D . . . . .
H311 H -0.1798(10) 0.1885(17) -0.3598(16) 0.0528 1.0000 Uiso D . . . . .
H321 H -0.6876(19) -0.1102(17) -0.1649(13) 0.0370 1.0000 Uiso D . . . . .
H331 H 0.370(2) 0.2335(12) 0.0157(11) 0.0650 1.0000 Uiso D . . . . .
H341 H -0.1945(10) 0.1644(17) -0.5395(17) 0.0558 1.0000 Uiso D . . . . .
H351 H -0.2913(18) -0.0478(17) -0.1318(13) 0.0391 1.0000 Uiso D . . . . .
H361 H -0.1625(10) 0.0230(18) -0.3147(15) 0.0402 1.0000 Uiso D . . . . .
H371 H -0.8030(15) -0.3551(17) -0.9674(15) 0.0392 1.0000 Uiso D . . . . .
H381 H 0.396(2) 0.4233(13) -0.1574(13) 0.1166 1.0000 Uiso D . . . . .
H391 H -0.7194(16) -0.1522(17) -0.9004(16) 0.0412 1.0000 Uiso D . . . . .
H401 H 0.0397(19) 0.3624(13) -0.1261(12) 0.0712 1.0000 Uiso D . . . . .
H411 H 0.496(2) 0.3171(13) -0.0547(13) 0.1139 1.0000 Uiso D . . . . .
H2 H 0.0750 0.3918 0.1589 0.0500 1.0000 Uiso R . . . . .
H3 H -0.8266 -0.2724 -0.1418 0.0500 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 0.0033 0.0016 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'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'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
O7 . I1 . O12 . 170.32(9) yes
O7 . I1 . C29 . 80.08(10) yes
O12 . I1 . C29 . 90.25(11) yes
O14 . I2 . O16 . 167.84(8) yes
O14 . I2 . C23 . 88.83(10) yes
O16 . I2 . C23 . 79.31(9) yes
O10 . I3 . O15 . 176.46(9) yes
O10 . I3 . C22 . 91.03(10) yes
O15 . I3 . C22 . 86.18(10) yes
O9 . I4 . O14 . 172.35(8) yes
O9 . I4 . C24 . 86.07(10) yes
O14 . I4 . C24 . 89.05(10) yes
O7 . S5 . O8 . 109.50(14) yes
O7 . S5 . O9 . 104.58(12) yes
O8 . S5 . O9 . 108.36(13) yes
O7 . S5 . O13 . 111.90(13) yes
O8 . S5 . O13 . 112.14(14) yes
O9 . S5 . O13 . 110.05(13) yes
O11 . S6 . O15 . 112.24(14) yes
O11 . S6 . O16 . 108.39(13) yes
O15 . S6 . O16 . 107.58(16) yes
O11 . S6 . O17 . 110.78(15) yes
O15 . S6 . O17 . 108.22(15) yes
O16 . S6 . O17 . 109.56(15) yes
I1 . O7 . S5 . 117.65(12) yes
I4 . O9 . S5 . 122.32(11) yes
I3 . O10 . H3 . 97.571 no
I1 . O12 . H2 . 103.241 no
I4 . O14 . I2 . 118.56(10) yes
I3 . O15 . S6 . 135.82(15) yes
I2 . O16 . S6 . 118.49(12) yes
C19 . C18 . C35 . 120.5(3) yes
C19 . C18 . H181 . 118.8(12) no
C35 . C18 . H181 . 120.7(12) no
C18 . C19 . C22 . 118.6(3) yes
C18 . C19 . H191 . 120.6(12) no
C22 . C19 . H191 . 120.8(12) no
C38 . C20 . C40 . 121.3(5) yes
C38 . C20 . H201 . 120.5(13) no
C40 . C20 . H201 . 118.2(14) no
C28 . C21 . C34 . 120.2(3) yes
C28 . C21 . H211 . 119.6(13) no
C34 . C21 . H211 . 120.2(12) no
C19 . C22 . I3 . 120.2(2) yes
C19 . C22 . C32 . 122.0(3) yes
I3 . C22 . C32 . 117.7(2) yes
I2 . C23 . C25 . 118.3(2) yes
I2 . C23 . C26 . 118.7(2) yes
C25 . C23 . C26 . 123.0(3) yes
I4 . C24 . C28 . 117.4(2) yes
I4 . C24 . C36 . 118.7(2) yes
C28 . C24 . C36 . 123.8(3) yes
C23 . C25 . C37 . 118.1(3) yes
C23 . C25 . H251 . 121.2(12) no
C37 . C25 . H251 . 120.7(12) no
C23 . C26 . C30 . 117.8(3) yes
C23 . C26 . H261 . 121.2(12) no
C30 . C26 . H261 . 121.0(12) no
C32 . C27 . C35 . 120.1(3) yes
C32 . C27 . H271 . 119.4(12) no
C35 . C27 . H271 . 120.5(12) no
C21 . C28 . C24 . 117.5(3) yes
C21 . C28 . H281 . 120.9(12) no
C24 . C28 . H281 . 121.5(12) no
I1 . C29 . C33 . 120.0(3) yes
I1 . C29 . C40 . 116.7(3) yes
C33 . C29 . C40 . 123.4(4) yes
C26 . C30 . C39 . 120.2(3) yes
C26 . C30 . H301 . 120.2(12) no
C39 . C30 . H301 . 119.6(12) no
C34 . C31 . C36 . 120.5(3) yes
C34 . C31 . H311 . 119.8(12) no
C36 . C31 . H311 . 119.6(13) no
C27 . C32 . C22 . 118.6(3) yes
C27 . C32 . H321 . 121.4(12) no
C22 . C32 . H321 . 120.0(12) no
C29 . C33 . C41 . 117.4(5) yes
C29 . C33 . H331 . 120.9(13) no
C41 . C33 . H331 . 121.7(13) no
C21 . C34 . C31 . 120.8(3) yes
C21 . C34 . H341 . 119.8(13) no
C31 . C34 . H341 . 119.4(13) no
C27 . C35 . C18 . 120.1(3) yes
C27 . C35 . H351 . 121.3(12) no
C18 . C35 . H351 . 118.6(12) no
C31 . C36 . C24 . 117.1(3) yes
C31 . C36 . H361 . 122.2(12) no
C24 . C36 . H361 . 120.6(12) no
C25 . C37 . C39 . 120.1(3) yes
C25 . C37 . H371 . 119.7(12) no
C39 . C37 . H371 . 120.2(12) no
C20 . C38 . C41 . 120.6(4) yes
C20 . C38 . H381 . 120.6(13) no
C41 . C38 . H381 . 118.8(13) no
C30 . C39 . C37 . 120.8(3) yes
C30 . C39 . H391 . 120.2(12) no
C37 . C39 . H391 . 119.0(12) no
C20 . C40 . C29 . 116.7(5) yes
C20 . C40 . H401 . 121.6(13) no
C29 . C40 . H401 . 121.7(13) no
C33 . C41 . C38 . 120.6(6) yes
C33 . C41 . H411 . 118.8(14) no
C38 . C41 . H411 . 120.5(13) 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
I1 . O7 . 2.413(2) yes
I1 . O12 . 1.961(2) yes
I1 . C29 . 2.093(3) yes
I2 . O14 . 1.999(2) yes
I2 . O16 . 2.315(2) yes
I2 . C23 . 2.086(3) yes
I3 . O10 . 1.953(2) yes
I3 . O15 . 2.407(2) yes
I3 . C22 . 2.099(3) yes
I4 . O9 . 2.237(2) yes
I4 . O14 . 2.024(2) yes
I4 . C24 . 2.116(3) yes
S5 . O7 . 1.485(2) yes
S5 . O8 . 1.466(2) yes
S5 . O9 . 1.527(2) yes
S5 . O13 . 1.447(2) yes
S6 . O11 . 1.460(2) yes
S6 . O15 . 1.480(2) yes
S6 . O16 . 1.500(2) yes
S6 . O17 . 1.460(2) yes
O10 . H3 . 0.952 no
O12 . H2 . 0.876 no
C18 . C19 . 1.389(5) yes
C18 . C35 . 1.377(5) yes
C18 . H181 . 0.961(18) no
C19 . C22 . 1.386(4) yes
C19 . H191 . 0.973(18) no
C20 . C38 . 1.348(10) yes
C20 . C40 . 1.402(6) yes
C20 . H201 . 0.964(19) no
C21 . C28 . 1.396(5) yes
C21 . C34 . 1.380(6) yes
C21 . H211 . 0.971(18) no
C22 . C32 . 1.382(4) yes
C23 . C25 . 1.378(4) yes
C23 . C26 . 1.385(4) yes
C24 . C28 . 1.380(4) yes
C24 . C36 . 1.379(4) yes
C25 . C37 . 1.394(4) yes
C25 . H251 . 0.962(18) no
C26 . C30 . 1.391(4) yes
C26 . H261 . 0.980(17) no
C27 . C32 . 1.392(4) yes
C27 . C35 . 1.392(4) yes
C27 . H271 . 0.977(18) no
C28 . H281 . 0.949(18) no
C29 . C33 . 1.375(6) yes
C29 . C40 . 1.382(5) yes
C30 . C39 . 1.385(5) yes
C30 . H301 . 0.966(18) no
C31 . C34 . 1.376(6) yes
C31 . C36 . 1.400(5) yes
C31 . H311 . 0.965(18) no
C32 . H321 . 0.960(18) no
C33 . C41 . 1.392(6) yes
C33 . H331 . 0.969(18) no
C34 . H341 . 0.968(18) no
C35 . H351 . 0.968(18) no
C36 . H361 . 0.969(18) no
C37 . C39 . 1.375(5) yes
C37 . H371 . 0.969(18) no
C38 . C41 . 1.376(10) yes
C38 . H381 . 0.972(19) no
C39 . H391 . 0.956(18) no
C40 . H401 . 0.964(18) no
C41 . H411 . 0.966(19) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660723
2 PubChem 139126730
