#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:47:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179155 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311612.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_4311612
loop_
_publ_author_name
'Joseph M. Mahoney'
'Gayathri U. Nawaratna'
'Alicia M. Beatty'
'Peter J. Duggan'
'Bradley D. Smith'
_publ_contact_author_email       Smith.115@nd.edu
_publ_contact_author_name        Bradley_D._Smith
_publ_section_title
;
 Transport of Alkali Halides through a Liquid Organic Membrane Containing
 a Ditopic Salt-Binding Receptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5902
_journal_page_last               5907
_journal_paper_doi               10.1021/ic0494859
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38 H50 Br N4 Na O6'
_chemical_formula_weight         761.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.346(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4819(8)
_cell_length_b                   29.976(3)
_cell_length_c                   15.3807(14)
_cell_measurement_temperature    170(2)
_cell_volume                     3858.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29801
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4717
_reflns_number_total             6779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494859si20040421_094024_1.cif
_cod_data_source_block           compound_1_NaBr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4311612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br1 Br 0.69128(4) 1.122362(10) 1.476027(19) 0.03343(10) Uani 1 1 d . . .
Na1 Na 0.92647(16) 1.16848(5) 1.58940(8) 0.0517(4) Uani 1 1 d . . .
O1 O 0.8544(3) 1.19241(8) 1.72167(13) 0.0448(6) Uani 1 1 d . . .
N1 N 0.8377(3) 1.26575(8) 1.59652(15) 0.0327(6) Uani 1 1 d . . .
C1 C 0.9201(4) 1.26682(12) 1.6884(2) 0.0448(9) Uani 1 1 d . . .
H1A H 0.9211 1.2979 1.7103 0.054 Uiso 1 1 d R . .
H1B H 1.0325 1.2576 1.6896 0.054 Uiso 1 1 d R . .
O2 O 0.9801(3) 1.10730(8) 1.73311(16) 0.0546(7) Uani 1 1 d . . .
N2 N 1.2258(3) 1.07009(9) 1.63177(16) 0.0391(7) Uani 1 1 d . . .
C2 C 0.8469(4) 1.23700(13) 1.7499(2) 0.0490(9) Uani 1 1 d . . .
H2A H 0.9057 1.2402 1.8107 0.059 Uiso 1 1 d R . .
H2B H 0.7343 1.2458 1.7498 0.059 Uiso 1 1 d R . .
O3 O 1.1973(3) 1.16312(7) 1.58231(14) 0.0456(6) Uani 1 1 d . . .
N3 N 0.4778(3) 1.19997(7) 1.32853(15) 0.0272(6) Uani 1 1 d . . .
H3 H 0.5485 1.1824 1.3585 0.033 Uiso 1 1 d R . .
C3 C 0.8145(5) 1.16081(14) 1.7849(2) 0.0567(11) Uani 1 1 d . . .
H3B H 0.7052 1.1666 1.7970 0.068 Uiso 1 1 d R . .
H3C H 0.8900 1.1639 1.8409 0.068 Uiso 1 1 d R . .
O4 O 1.0005(2) 1.21885(7) 1.47584(13) 0.0363(5) Uani 1 1 d . . .
C4 C 0.8243(5) 1.11454(13) 1.7490(3) 0.0577(11) Uani 1 1 d . . .
H4A H 0.7975 1.0924 1.7921 0.069 Uiso 1 1 d R . .
H4B H 0.7472 1.1111 1.6937 0.069 Uiso 1 1 d R . .
N4 N 0.8786(3) 1.07609(8) 1.31244(15) 0.0288(6) Uani 1 1 d . . .
H4 H 0.8199 1.0864 1.3525 0.035 Uiso 1 1 d R . .
O5 O 0.3049(3) 1.21228(7) 1.20126(14) 0.0470(6) Uani 1 1 d . . .
C5 C 1.0205(5) 1.06041(12) 1.7239(2) 0.0581(11) Uani 1 1 d . . .
H5A H 0.9565 1.0475 1.6702 0.070 Uiso 1 1 d R . .
H5B H 0.9981 1.0433 1.7755 0.070 Uiso 1 1 d R . .
O6 O 0.8669(2) 1.04483(7) 1.17601(13) 0.0378(5) Uani 1 1 d . . .
C6 C 1.1963(5) 1.05817(12) 1.7181(2) 0.0540(10) Uani 1 1 d . . .
H6A H 1.2562 1.0786 1.7620 0.065 Uiso 1 1 d R . .
H6B H 1.2358 1.0275 1.7321 0.065 Uiso 1 1 d R . .
C7 C 1.3645(4) 1.10043(12) 1.6339(2) 0.0527(10) Uani 1 1 d . . .
H7A H 1.4048 1.0983 1.5771 0.063 Uiso 1 1 d R . .
H7B H 1.4513 1.0909 1.6813 0.063 Uiso 1 1 d R . .
C8 C 1.3204(5) 1.14687(13) 1.6489(2) 0.0578(11) Uani 1 1 d . . .
H8A H 1.2845 1.1490 1.7068 0.069 Uiso 1 1 d R . .
H8B H 1.4160 1.1660 1.6508 0.069 Uiso 1 1 d R . .
C9 C 1.2538(4) 1.17795(13) 1.5052(2) 0.0494(9) Uani 1 1 d . . .
H9A H 1.3129 1.1537 1.4809 0.059 Uiso 1 1 d R . .
H9B H 1.3266 1.2037 1.5189 0.059 Uiso 1 1 d R . .
C10 C 1.1109(4) 1.19153(11) 1.4394(2) 0.0446(9) Uani 1 1 d . . .
H10A H 1.1466 1.2073 1.3918 0.053 Uiso 1 1 d R . .
H10B H 1.0564 1.1651 1.4154 0.053 Uiso 1 1 d R . .
C11 C 1.0687(4) 1.25879(11) 1.5161(2) 0.0388(8) Uani 1 1 d . . .
H11A H 1.1280 1.2748 1.4753 0.047 Uiso 1 1 d R . .
H11B H 1.1438 1.2517 1.5705 0.047 Uiso 1 1 d R . .
C12 C 0.9337(4) 1.28746(10) 1.5372(2) 0.0381(8) Uani 1 1 d . . .
H12A H 0.9787 1.3155 1.5649 0.046 Uiso 1 1 d R . .
H12B H 0.8631 1.2954 1.4817 0.046 Uiso 1 1 d R . .
C13 C 0.6826(4) 1.28893(11) 1.5896(2) 0.0402(8) Uani 1 1 d . . .
H13A H 0.7026 1.3209 1.6031 0.048 Uiso 1 1 d R . .
H13B H 0.6234 1.2766 1.6345 0.048 Uiso 1 1 d R . .
C14 C 0.5793(4) 1.28494(10) 1.50010(19) 0.0316(7) Uani 1 1 d . . .
C15 C 0.5738(3) 1.24592(10) 1.45218(18) 0.0285(7) Uani 1 1 d . . .
H15A H 0.6396 1.2215 1.4746 0.034 Uiso 1 1 calc R . .
C16 C 0.4738(3) 1.24162(9) 1.37182(18) 0.0254(7) Uani 1 1 d . . .
C17 C 0.3770(4) 1.27717(10) 1.3384(2) 0.0336(8) Uani 1 1 d . . .
H17A H 0.3073 1.2746 1.2837 0.040 Uiso 1 1 calc R . .
C18 C 0.3842(4) 1.31630(10) 1.3863(2) 0.0395(8) Uani 1 1 d . . .
H18A H 0.3190 1.3408 1.3639 0.047 Uiso 1 1 calc R . .
C19 C 0.4842(4) 1.32041(10) 1.4660(2) 0.0375(8) Uani 1 1 d . . .
H19A H 0.4880 1.3477 1.4976 0.045 Uiso 1 1 calc R . .
C20 C 0.4021(3) 1.18846(10) 1.24654(19) 0.0283(7) Uani 1 1 d . . .
C21 C 0.4485(3) 1.14404(9) 1.21394(17) 0.0242(7) Uani 1 1 d . . .
C22 C 0.5991(3) 1.12609(9) 1.24120(17) 0.0243(6) Uani 1 1 d . . .
H22A H 0.6727 1.1408 1.2851 0.029 Uiso 1 1 calc R . .
C23 C 0.6420(3) 1.08654(9) 1.20408(18) 0.0246(7) Uani 1 1 d . . .
C24 C 0.5334(3) 1.06540(9) 1.13947(18) 0.0264(7) Uani 1 1 d . . .
H24A H 0.5639 1.0385 1.1140 0.032 Uiso 1 1 calc R . .
C25 C 0.3806(3) 1.08269(9) 1.11104(18) 0.0252(7) Uani 1 1 d . . .
C26 C 0.3414(3) 1.12239(10) 1.14903(17) 0.0257(6) Uani 1 1 d . . .
H26A H 0.2389 1.1351 1.1303 0.031 Uiso 1 1 calc R . .
C27 C 0.8064(3) 1.06695(10) 1.22846(19) 0.0280(7) Uani 1 1 d . . .
C28 C 1.0358(3) 1.06343(9) 1.35089(19) 0.0289(7) Uani 1 1 d . . .
C29 C 1.0667(4) 1.05447(9) 1.44094(19) 0.0295(7) Uani 1 1 d . . .
H29A H 0.9830 1.0568 1.4749 0.035 Uiso 1 1 calc R . .
C30 C 1.2184(4) 1.04217(10) 1.4814(2) 0.0325(7) Uani 1 1 d . . .
C31 C 1.3394(4) 1.04036(11) 1.4317(2) 0.0400(8) Uani 1 1 d . . .
H31A H 1.4444 1.0325 1.4589 0.048 Uiso 1 1 calc R . .
C32 C 1.3099(4) 1.04987(12) 1.3432(2) 0.0446(9) Uani 1 1 d . . .
H32A H 1.3949 1.0486 1.3100 0.054 Uiso 1 1 calc R . .
C33 C 1.1585(4) 1.06125(10) 1.3017(2) 0.0357(8) Uani 1 1 d . . .
H33A H 1.1389 1.0675 1.2404 0.043 Uiso 1 1 calc R . .
C34 C 1.2446(4) 1.03150(11) 1.5786(2) 0.0392(8) Uani 1 1 d . . .
H34A H 1.1673 1.0083 1.5900 0.047 Uiso 1 1 d R . .
H34B H 1.3535 1.0192 1.5960 0.047 Uiso 1 1 d R . .
C35 C 0.2658(3) 1.05804(10) 1.03922(19) 0.0303(7) Uani 1 1 d . . .
C36 C 0.3462(4) 1.05226(10) 0.95759(19) 0.0376(8) Uani 1 1 d . . .
H36A H 0.3709 1.0816 0.9353 0.045 Uiso 1 1 d R . .
H36B H 0.2741 1.0362 0.9118 0.045 Uiso 1 1 d R . .
H36C H 0.4452 1.0352 0.9736 0.045 Uiso 1 1 d R . .
C37 C 0.2265(4) 1.01195(10) 1.0732(2) 0.0401(8) Uani 1 1 d . . .
H37A H 0.1747 1.0154 1.1253 0.048 Uiso 1 1 d R . .
H37B H 0.3253 0.9947 1.0889 0.048 Uiso 1 1 d R . .
H37C H 0.1543 0.9962 1.0271 0.048 Uiso 1 1 d R . .
C38 C 0.1096(4) 1.08391(11) 1.0114(2) 0.0420(9) Uani 1 1 d . . .
H38A H 0.0561 1.0880 1.0628 0.050 Uiso 1 1 d R . .
H38B H 0.0396 1.0672 0.9659 0.050 Uiso 1 1 d R . .
H38C H 0.1332 1.1132 0.9881 0.050 Uiso 1 1 d 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O3 Na1 O1 117.64(10) . . ?
O3 Na1 O4 69.00(8) . . ?
O1 Na1 O4 124.26(10) . . ?
O3 Na1 Br1 123.22(8) . . ?
O1 Na1 Br1 115.81(7) . . ?
O4 Na1 Br1 95.68(6) . . ?
O3 Na1 O2 87.57(9) . . ?
O1 Na1 O2 63.42(8) . . ?
O4 Na1 O2 156.36(9) . . ?
Br1 Na1 O2 99.98(7) . . ?
O3 Na1 N1 108.85(8) . . ?
O1 Na1 N1 64.44(8) . . ?
O4 Na1 N1 61.83(7) . . ?
Br1 Na1 N1 110.10(7) . . ?
O2 Na1 N1 127.06(8) . . ?
O3 Na1 C10 49.59(9) . . ?
O1 Na1 C10 145.59(10) . . ?
O4 Na1 C10 27.16(8) . . ?
Br1 Na1 C10 92.38(8) . . ?
O2 Na1 C10 133.72(10) . . ?
N1 Na1 C10 88.31(9) . . ?
C2 O1 C3 112.9(3) . . ?
C2 O1 Na1 126.32(19) . . ?
C3 O1 Na1 120.8(2) . . ?
C12 N1 C1 111.2(2) . . ?
C12 N1 C13 108.9(2) . . ?
C1 N1 C13 109.8(2) . . ?
C12 N1 Na1 103.79(17) . . ?
C1 N1 Na1 88.48(18) . . ?
C13 N1 Na1 132.62(19) . . ?
N1 C1 C2 114.2(3) . . ?
C4 O2 C5 114.2(3) . . ?
C4 O2 Na1 89.97(19) . . ?
C5 O2 Na1 123.67(19) . . ?
C6 N2 C34 112.1(3) . . ?
C6 N2 C7 112.9(3) . . ?
C34 N2 C7 110.1(3) . . ?
O1 C2 C1 108.9(3) . . ?
C9 O3 C8 113.6(3) . . ?
C9 O3 Na1 119.2(2) . . ?
C8 O3 Na1 127.2(2) . . ?
C20 N3 C16 127.8(2) . . ?
O1 C3 C4 109.1(3) . . ?
C10 O4 C11 114.0(2) . . ?
C10 O4 Na1 100.71(17) . . ?
C11 O4 Na1 109.80(17) . . ?
O2 C4 C3 108.5(3) . . ?
C27 N4 C28 126.0(2) . . ?
O2 C5 C6 107.4(3) . . ?
N2 C6 C5 111.4(3) . . ?
C8 C7 N2 111.3(3) . . ?
O3 C8 C7 112.8(3) . . ?
O3 C9 C10 107.6(3) . . ?
O4 C10 C9 113.6(3) . . ?
O4 C10 Na1 52.13(14) . . ?
C9 C10 Na1 83.47(18) . . ?
O4 C11 C12 107.6(2) . . ?
N1 C12 C11 113.5(3) . . ?
N1 C13 C14 114.0(2) . . ?
C15 C14 C19 118.8(3) . . ?
C15 C14 C13 121.2(3) . . ?
C19 C14 C13 120.0(3) . . ?
C14 C15 C16 121.2(3) . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 N3 116.3(3) . . ?
C17 C16 N3 123.9(3) . . ?
C18 C17 C16 118.8(3) . . ?
C19 C18 C17 121.2(3) . . ?
C18 C19 C14 120.3(3) . . ?
O5 C20 N3 123.6(3) . . ?
O5 C20 C21 121.3(3) . . ?
N3 C20 C21 115.1(3) . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 C20 121.5(3) . . ?
C26 C21 C20 118.5(3) . . ?
C23 C22 C21 119.8(3) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 C27 121.7(3) . . ?
C24 C23 C27 118.6(3) . . ?
C23 C24 C25 121.8(3) . . ?
C26 C25 C24 117.3(3) . . ?
C26 C25 C35 123.1(3) . . ?
C24 C25 C35 119.5(3) . . ?
C25 C26 C21 121.8(3) . . ?
O6 C27 N4 124.3(3) . . ?
O6 C27 C23 121.3(3) . . ?
N4 C27 C23 114.4(3) . . ?
C33 C28 C29 119.8(3) . . ?
C33 C28 N4 121.6(3) . . ?
C29 C28 N4 118.6(3) . . ?
C30 C29 C28 120.6(3) . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 C34 122.6(3) . . ?
C29 C30 C34 118.6(3) . . ?
C32 C31 C30 120.7(3) . . ?
C31 C32 C33 121.0(3) . . ?
C32 C33 C28 119.0(3) . . ?
N2 C34 C30 112.3(3) . . ?
C37 C35 C36 109.1(2) . . ?
C37 C35 C38 108.9(3) . . ?
C36 C35 C38 107.9(2) . . ?
C37 C35 C25 109.6(2) . . ?
C36 C35 C25 109.2(2) . . ?
C38 C35 C25 112.0(2) . . ?
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
Br1 Na1 2.7932(13) . ?
Na1 O3 2.323(3) . ?
Na1 O1 2.330(2) . ?
Na1 O4 2.466(2) . ?
Na1 O2 2.851(3) . ?
Na1 N1 3.018(3) . ?
Na1 C10 3.069(3) . ?
O1 C2 1.410(4) . ?
O1 C3 1.437(4) . ?
N1 C12 1.470(4) . ?
N1 C1 1.472(4) . ?
N1 C13 1.476(4) . ?
C1 C2 1.507(5) . ?
O2 C4 1.399(4) . ?
O2 C5 1.459(4) . ?
N2 C6 1.435(4) . ?
N2 C34 1.440(4) . ?
N2 C7 1.483(4) . ?
O3 C9 1.420(4) . ?
O3 C8 1.424(4) . ?
N3 C20 1.363(3) . ?
N3 C16 1.418(3) . ?
C3 C4 1.500(5) . ?
O4 C10 1.426(4) . ?
O4 C11 1.426(4) . ?
N4 C27 1.364(4) . ?
N4 C28 1.419(4) . ?
O5 C20 1.220(3) . ?
C5 C6 1.510(5) . ?
O6 C27 1.220(3) . ?
C7 C8 1.469(5) . ?
C9 C10 1.504(5) . ?
C11 C12 1.509(4) . ?
C13 C14 1.511(4) . ?
C14 C15 1.379(4) . ?
C14 C19 1.385(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.378(4) . ?
C20 C21 1.498(4) . ?
C21 C22 1.387(4) . ?
C21 C26 1.396(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.393(4) . ?
C23 C27 1.504(4) . ?
C24 C25 1.398(4) . ?
C25 C26 1.390(4) . ?
C25 C35 1.538(4) . ?
C28 C33 1.384(4) . ?
C28 C29 1.393(4) . ?
C29 C30 1.385(4) . ?
C30 C31 1.378(4) . ?
C30 C34 1.509(4) . ?
C31 C32 1.373(4) . ?
C32 C33 1.380(4) . ?
C35 C37 1.533(4) . ?
C35 C36 1.533(4) . ?
C35 C38 1.535(4) . ?
