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#$Date: 2023-11-30 15:36:40 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/18/7221841.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_7221841
loop_
_publ_author_name
'Martin, Lee'
'Yang, Songjie'
'Brooks, Andrew C.'
'Horton, Peter N.'
'Male, Louise'
'Moulfi, Ourida'
'Harmand, Lydie'
'Day, Peter'
'Clegg, William'
'Harrington, Ross W.'
'Wallis, John D.'
_publ_section_title
;
 Contrasting crystal packing arrangements in triiodide salts of radical
 cations of chiral bis(pyrrolo[3,4-d])tetrathiafulvalenes
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7354
_journal_paper_doi               10.1039/C5CE01430A
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C38 H34 I3 N2 O S4'
_chemical_formula_weight         1043.61
_chemical_name_systematic
'Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalene triiodide THF solvate  12.I3.THF'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.5900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5744(5)
_cell_length_b                   8.9609(2)
_cell_length_c                   19.6079(5)
_cell_measurement_reflns_used    14185
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3743.20(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18472
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_recrystallization_method electrocrystallisation
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 3200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.115(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+20.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                7639
_reflns_number_total             8219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01430a1.cif
_cod_data_source_block           1780JWEE
_cod_depositor_comments
'Adding full bibliography for 7221839--7221844.cif.'
_cod_original_cell_volume        3743.19(15)
_cod_database_code               7221841
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_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
I1 I 0.0000 0.67145(9) 0.0000 0.01999(11) Uani 1 2 d S T P . .
I2 I -0.00798(2) 0.67148(6) -0.15523(2) 0.02697(10) Uani 1 1 d . . . . .
I3 I 0.0000 0.68275(12) 0.5000 0.03256(15) Uani 1 2 d S T P . .
I4 I -0.01101(2) 0.68370(8) 0.64194(3) 0.04417(15) Uani 1 1 d . . . . .
S1 S 0.91777(12) 0.3432(2) 1.02042(15) 0.0231(5) Uani 1 1 d . . . . .
S2 S 0.92222(12) 0.0129(2) 1.02867(15) 0.0236(5) Uani 1 1 d . . . . .
S3 S 0.92711(11) 0.3334(2) 0.86573(14) 0.0202(4) Uani 1 1 d . . . . .
S4 S 0.92442(12) 0.0029(2) 0.86818(15) 0.0229(5) Uani 1 1 d . . . . .
N1 N 0.9138(2) 0.1554(8) 0.6734(3) 0.0229(12) Uani 1 1 d . . . . .
N2 N 0.9095(2) 0.1904(9) 1.2011(3) 0.0286(13) Uani 1 1 d . . . . .
C1 C 0.9088(5) 0.3147(10) 1.1601(6) 0.029(2) Uani 1 1 d . . . . .
H1 H 0.9058 0.4158 1.1722 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9135(4) 0.2622(9) 1.0972(6) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.9166(5) 0.1051(9) 1.1015(6) 0.0239(19) Uani 1 1 d . . . . .
C4 C 0.9143(4) 0.0614(10) 1.1678(6) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.9157 -0.0375 1.1862 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9198(2) 0.1751(10) 0.9786(3) 0.0186(10) Uani 1 1 d . . . . .
C6 C 0.9223(2) 0.1710(10) 0.9096(3) 0.0182(10) Uani 1 1 d . . . . .
C7 C 0.9225(4) 0.2417(8) 0.7846(5) 0.0195(17) Uani 1 1 d . . . . .
C8 C 0.9196(4) 0.0843(9) 0.7845(6) 0.0240(19) Uani 1 1 d . . . . .
C9 C 0.9191(4) 0.2824(9) 0.7144(6) 0.0240(18) Uani 1 1 d . . . . .
H9 H 0.9203 0.3813 0.6978 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9138(4) 0.0316(8) 0.7154(5) 0.0221(17) Uani 1 1 d . . . . .
H10 H 0.9105 -0.0698 0.6994 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8977(3) 0.2038(10) 1.2671(4) 0.0314(19) Uani 1 1 d . . . . .
H11 H 0.9183 0.2974 1.2985 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9261(3) 0.0730(10) 1.3262(5) 0.0373(19) Uani 1 1 d . . . . .
H12A H 0.9068 -0.0201 1.2966 0.056 Uiso 1 1 calc R U . . .
H12B H 0.9183 0.0854 1.3696 0.056 Uiso 1 1 calc R U . . .
H12C H 0.9714 0.0695 1.3505 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8272(3) 0.2152(9) 1.2316(4) 0.0307(18) Uani 1 1 d . . . . .
C14 C 0.7845(3) 0.1409(11) 1.1610(5) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.7985 0.0898 1.1314 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7200(3) 0.1390(10) 1.1315(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.6912 0.0870 1.0825 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6992(3) 0.2111(9) 1.1730(5) 0.0334(19) Uani 1 1 d . . . . .
H16 H 0.6560 0.2077 1.1533 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7420(3) 0.2921(8) 1.2459(5) 0.0269(15) Uani 1 1 d . . . . .
C18 C 0.7217(4) 0.3689(10) 1.2899(5) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.6789 0.3619 1.2724 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7617(4) 0.4525(9) 1.3567(6) 0.0388(19) Uani 1 1 d . . . . .
H19 H 0.7466 0.5048 1.3846 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8250(5) 0.4623(10) 1.3846(6) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.8528 0.5214 1.4313 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8471(3) 0.3872(8) 1.3450(4) 0.0274(15) Uani 1 1 d . . . . .
H21 H 0.8903 0.3947 1.3649 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8071(3) 0.2980(8) 1.2748(5) 0.0265(15) Uani 1 1 d . . . . .
C23 C 0.8998(3) 0.1420(7) 0.5897(4) 0.0230(16) Uani 1 1 d . . . . .
H23 H 0.9205 0.0494 0.5872 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9264(3) 0.2747(8) 0.5701(5) 0.0310(17) Uani 1 1 d . . . . .
H24A H 0.9027 0.3648 0.5647 0.047 Uiso 1 1 calc R U . . .
H24B H 0.9232 0.2561 0.5186 0.047 Uiso 1 1 calc R U . . .
H24C H 0.9706 0.2885 0.6143 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8293(3) 0.1286(7) 0.5263(4) 0.0200(13) Uani 1 1 d . . . . .
C26 C 0.7871(3) 0.2023(8) 0.5361(4) 0.0263(15) Uani 1 1 d . . . . .
H26 H 0.8019 0.2582 0.5846 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7219(3) 0.1972(9) 0.4757(4) 0.0301(16) Uani 1 1 d . . . . .
H27 H 0.6936 0.2469 0.4850 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6997(3) 0.1225(8) 0.4052(4) 0.0281(16) Uani 1 1 d . . . . .
H29 H 0.6559 0.1220 0.3644 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7415(3) 0.0445(8) 0.3916(4) 0.0247(14) Uani 1 1 d . . . . .
C31 C 0.7195(4) -0.0358(9) 0.3191(5) 0.0307(18) Uani 1 1 d . . . . .
H31 H 0.6760 -0.0321 0.2771 0.037 Uiso 1 1 calc R U . . .
C32 C 0.7583(4) -0.1190(9) 0.3068(5) 0.0354(18) Uani 1 1 d . . . . .
H32 H 0.7417 -0.1741 0.2576 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8231(5) -0.1227(10) 0.3677(6) 0.031(2) Uani 1 1 d . . . . .
H33 H 0.8502 -0.1826 0.3602 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8471(3) -0.0398(8) 0.4379(4) 0.0246(14) Uani 1 1 d . . . . .
H34 H 0.8911 -0.0393 0.4773 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8072(3) 0.0457(7) 0.4526(4) 0.0197(13) Uani 1 1 d . . . . .
O41 O 0.8057(5) 0.5872(14) 1.0638(8) 0.066(4) Uiso 0.593(10) 1 d D . P A 1
O51 O 0.8578(5) 0.7034(18) 1.1549(8) 0.045(4) Uiso 0.407(10) 1 d D . P A 2
C41 C 0.8243(10) 0.7201(15) 1.1114(9) 0.0666(17) Uiso 0.593(10) 1 d D U P A 1
H41A H 0.7980 0.8042 1.0764 0.080 Uiso 0.593(10) 1 calc R U P A 1
H41B H 0.8685 0.7430 1.1316 0.080 Uiso 0.593(10) 1 calc R U P A 1
C42 C 0.8181(4) 0.7053(13) 1.1842(5) 0.0666(17) Uiso 1 1 d D U . . .
H42A H 0.8502 0.6396 1.2281 0.080 Uiso 0.593(10) 1 calc R U P A 1
H42B H 0.8160 0.8023 1.2068 0.080 Uiso 0.593(10) 1 calc R U P A 1
H42C H 0.8111 0.8105 1.1925 0.080 Uiso 0.407(10) 1 calc R U P A 2
H42D H 0.8403 0.6557 1.2383 0.080 Uiso 0.407(10) 1 calc R U P A 2
C43 C 0.7548(4) 0.6310(11) 1.1298(6) 0.0666(17) Uiso 1 1 d D U . . .
H43A H 0.7219 0.7078 1.0997 0.080 Uiso 0.593(10) 1 calc R U P A 1
H43B H 0.7444 0.5725 1.1637 0.080 Uiso 0.593(10) 1 calc R U P A 1
H43C H 0.7221 0.6700 1.1374 0.080 Uiso 0.407(10) 1 calc R U P A 2
H43D H 0.7565 0.5206 1.1327 0.080 Uiso 0.407(10) 1 calc R U P A 2
C44 C 0.7568(7) 0.5289(15) 1.0697(10) 0.0666(17) Uiso 0.593(10) 1 d D U P A 1
H44A H 0.7661 0.4250 1.0902 0.080 Uiso 0.593(10) 1 calc R U P A 1
H44B H 0.7163 0.5308 1.0157 0.080 Uiso 0.593(10) 1 calc R U P A 1
C52 C 0.8158(7) 0.697(4) 1.0685(8) 0.0666(17) Uiso 0.407(10) 1 d D U P A 2
H52A H 0.8230 0.6047 1.0467 0.080 Uiso 0.407(10) 1 calc R U P A 2
H52B H 0.8213 0.7842 1.0424 0.080 Uiso 0.407(10) 1 calc R U P A 2
C53 C 0.7506(8) 0.6957(17) 1.0528(15) 0.0666(17) Uiso 0.407(10) 1 d D U P A 2
H53A H 0.7221 0.6335 1.0042 0.080 Uiso 0.407(10) 1 calc R U P A 2
H53B H 0.7337 0.7985 1.0419 0.080 Uiso 0.407(10) 1 calc R U P A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
I2 I1 I2 179.99(4) 2
I4 I3 I4 179.67(5) 2_556
C2 S1 C5 94.6(4) .
C3 S2 C5 94.2(4) .
C6 S3 C7 94.0(4) .
C6 S4 C8 94.2(4) .
C9 N1 C10 110.7(5) .
C9 N1 C23 127.6(6) .
C10 N1 C23 121.1(6) .
C4 N2 C1 112.7(5) .
C4 N2 C11 126.7(8) .
C1 N2 C11 120.1(8) .
N2 C1 C2 105.4(8) .
C1 C2 C3 108.4(10) .
C1 C2 S1 135.3(7) .
C3 C2 S1 116.2(9) .
C4 C3 C2 107.8(10) .
C4 C3 S2 135.0(7) .
C2 C3 S2 117.2(9) .
N2 C4 C3 105.6(7) .
C6 C5 S1 120.9(7) .
C6 C5 S2 121.4(7) .
S1 C5 S2 117.5(3) .
C5 C6 S4 120.8(7) .
C5 C6 S3 121.1(7) .
S4 C6 S3 118.1(3) .
C9 C7 C8 106.8(9) .
C9 C7 S3 136.4(6) .
C8 C7 S3 116.7(9) .
C10 C8 C7 108.9(10) .
C10 C8 S4 134.8(6) .
C7 C8 S4 116.3(9) .
N1 C9 C7 107.5(7) .
C8 C10 N1 106.2(7) .
N2 C11 C12 111.0(7) .
N2 C11 C13 111.3(6) .
C12 C11 C13 110.1(6) .
C14 C13 C22 120.5(6) .
C14 C13 C11 120.4(6) .
C22 C13 C11 119.1(6) .
C13 C14 C15 121.1(7) .
C16 C15 C14 120.3(7) .
C15 C16 C17 120.3(6) .
C18 C17 C16 121.6(7) .
C18 C17 C22 118.8(7) .
C16 C17 C22 119.6(6) .
C19 C18 C17 121.5(8) .
C18 C19 C20 120.4(8) .
C21 C20 C19 120.1(9) .
C20 C21 C22 121.8(7) .
C13 C22 C21 124.6(6) .
C13 C22 C17 118.1(7) .
C21 C22 C17 117.3(6) .
N1 C23 C24 110.5(6) .
N1 C23 C25 111.2(5) .
C24 C23 C25 110.3(6) .
C26 C25 C35 119.3(6) .
C26 C25 C23 121.1(6) .
C35 C25 C23 119.4(5) .
C25 C26 C27 121.6(6) .
C29 C27 C26 120.6(6) .
C27 C29 C30 120.2(6) .
C31 C30 C29 121.3(7) .
C31 C30 C35 118.8(7) .
C29 C30 C35 119.9(6) .
C32 C31 C30 122.3(8) .
C31 C32 C33 119.5(8) .
C34 C33 C32 120.1(8) .
C33 C34 C35 121.3(7) .
C30 C35 C34 117.9(6) .
C30 C35 C25 118.4(6) .
C34 C35 C25 123.7(6) .
C44 O41 C41 104.3(11) .
C42 O51 C52 104.3(11) .
O41 C41 C42 111.6(10) .
O51 C42 C43 115.9(9) .
C43 C42 C41 90.3(9) .
C42 C43 C44 109.2(9) .
C42 C43 C53 89.5(10) .
O41 C44 C43 104.6(10) .
O51 C52 C53 105.2(15) .
C52 C53 C43 109.0(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 2.9357(4) 2
I1 I2 2.9357(4) .
I3 I4 2.9481(5) 2_556
I3 I4 2.9482(5) .
S1 C2 1.729(10) .
S1 C5 1.729(9) .
S2 C3 1.724(10) .
S2 C5 1.736(8) .
S3 C6 1.729(8) .
S3 C7 1.736(9) .
S4 C6 1.726(9) .
S4 C8 1.736(10) .
N1 C9 1.356(10) .
N1 C10 1.382(10) .
N1 C23 1.477(8) .
N2 C4 1.365(11) .
N2 C1 1.368(12) .
N2 C11 1.489(8) .
C1 C2 1.385(14) .
C2 C3 1.411(8) .
C3 C4 1.391(13) .
C5 C6 1.390(7) .
C7 C9 1.379(13) .
C7 C8 1.412(9) .
C8 C10 1.364(13) .
C11 C12 1.521(11) .
C11 C13 1.535(9) .
C13 C14 1.370(10) .
C13 C22 1.419(10) .
C14 C15 1.413(10) .
C15 C16 1.356(11) .
C16 C17 1.427(11) .
C17 C18 1.410(11) .
C17 C22 1.432(9) .
C18 C19 1.357(13) .
C19 C20 1.396(13) .
C20 C21 1.362(11) .
C21 C22 1.423(11) .
C23 C24 1.522(9) .
C23 C25 1.527(9) .
C25 C26 1.367(9) .
C25 C35 1.434(9) .
C26 C27 1.413(9) .
C27 C29 1.347(10) .
C29 C30 1.422(10) .
C30 C31 1.403(10) .
C30 C35 1.424(9) .
C31 C32 1.364(11) .
C32 C33 1.408(13) .
C33 C34 1.374(11) .
C34 C35 1.428(9) .
O41 C44 1.417(4) .
O41 C41 1.423(4) .
O51 C42 1.415(4) .
O51 C52 1.420(4) .
C41 C42 1.527(4) .
C42 C43 1.514(4) .
C43 C44 1.515(4) .
C43 C53 1.57(2) .
C52 C53 1.518(4) .
