#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:30:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178481 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/02/4030238.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_4030238
loop_
_publ_author_name
'Gromov, Sergey P.'
'Vedernikov, Artem I.'
'Lobova, Natalia A.'
'Kuz'mina, Lyudmila G.'
'Dmitrieva, Svetlana N.'
'Strelenko, Yuri A.'
'Howard, Judith A. K.'
_publ_section_title
;
 Synthesis, structure, and properties of supramolecular photoswitches
 based on ammonioalkyl derivatives of crown ether styryl dyes.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11416
_journal_page_last               11430
_journal_paper_doi               10.1021/jo5018074
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C50 H84 Br4 N4 O18'
_chemical_formula_weight         1348.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.2762(12)
_cell_length_b                   9.8049(3)
_cell_length_c                   18.5204(8)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.897
_cell_measurement_theta_min      2.169
_cell_volume                     5928.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART-6K'
_diffrn_measurement_method       /W
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41455
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  0.6964
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.091
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00011(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0846
_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)+(0.1334P)²+41.9464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2657
_reflns_number_gt                4357
_reflns_number_total             7873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5018074_si_002.cif
_cod_data_source_block           dye_1a+cyclobutane_9a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030234--4030240.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4030238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.51878(2) 0.84989(6) 0.90747(5) 0.0549(3) Uani 1 1 d . . .
Br2 Br 0.23264(3) 0.63649(7) 0.69027(5) 0.0597(3) Uani 1 1 d . . .
O1 O 0.42184(12) 0.2461(4) 0.6700(3) 0.0406(10) Uani 1 1 d . . .
O2 O 0.35493(13) 0.1401(4) 0.5433(3) 0.0421(10) Uani 1 1 d . B .
O5 O 0.36222(15) 0.6838(4) 0.6467(3) 0.0581(14) Uani 1 1 d . . .
O6 O 0.42815(12) 0.5029(3) 0.7009(2) 0.0347(9) Uani 1 1 d . A .
N1 N 0.64628(19) 0.5756(6) 1.2042(3) 0.0465(13) Uani 1 1 d . . .
N2 N 0.65382(15) 0.6149(5) 1.3794(3) 0.0312(10) Uani 1 1 d . A .
H2A H 0.6489 0.6712 1.4139 0.047 Uiso 1 1 calc R . .
H2B H 0.6708 0.5463 1.4058 0.047 Uiso 1 1 calc R . .
H2C H 0.6297 0.5789 1.3462 0.047 Uiso 1 1 calc R . .
C1 C 0.6479(8) 0.444(2) 1.2061(15) 0.041(5) Uani 0.364(12) 1 d P A 1
H1 H 0.6676 0.3917 1.2461 0.049 Uiso 0.364(12) 1 calc PR A 1
C2 C 0.6182(9) 0.391(3) 1.1443(16) 0.052(6) Uani 0.364(12) 1 d P A 1
H2 H 0.6164 0.2944 1.1405 0.063 Uiso 0.364(12) 1 calc PR A 1
C3 C 0.5904(9) 0.465(3) 1.0865(15) 0.037(7) Uani 0.364(12) 1 d PU A 1
C4 C 0.5940(10) 0.608(3) 1.0940(17) 0.057(10) Uani 0.364(12) 1 d P A 1
H4 H 0.5742 0.6619 1.0554 0.069 Uiso 0.364(12) 1 calc PR A 1
C6 C 0.5608(6) 0.3943(16) 1.0182(10) 0.040(4) Uani 0.364(12) 1 d P A 1
H6 H 0.5625 0.2975 1.0189 0.048 Uiso 0.364(12) 1 calc PR A 1
C7 C 0.5337(5) 0.445(2) 0.9594(11) 0.055(5) Uani 0.364(12) 1 d PDU A 1
H7 H 0.5351 0.5414 0.9537 0.066 Uiso 0.364(12) 1 calc PR A 1
C1' C 0.6286(5) 0.4478(13) 1.1743(9) 0.036(3) Uani 0.636(12) 1 d P A 2
H1' H 0.6418 0.3689 1.2024 0.043 Uiso 0.636(12) 1 calc PR A 2
C2' C 0.5944(6) 0.4279(13) 1.1088(10) 0.037(3) Uani 0.636(12) 1 d P A 2
H2' H 0.5850 0.3376 1.0935 0.044 Uiso 0.636(12) 1 calc PR A 2
C3' C 0.5729(3) 0.5373(10) 1.0638(6) 0.032(2) Uani 0.636(12) 1 d P A 2
C4' C 0.5909(4) 0.6673(12) 1.0878(8) 0.034(3) Uani 0.636(12) 1 d P A 2
H4' H 0.5794 0.7463 1.0577 0.040 Uiso 0.636(12) 1 calc PR A 2
C6' C 0.5307(3) 0.5373(9) 1.0000(5) 0.041(3) Uani 0.636(12) 1 d P . 2
H6' H 0.5313 0.5849 0.9527 0.049 Uiso 0.636(12) 1 calc PR A 2
C7' C 0.5064(3) 0.4029(9) 0.9767(5) 0.037(2) Uani 0.636(12) 1 d PD . 2
H7' H 0.5210 0.3262 1.0118 0.044 Uiso 0.636(12) 1 calc PR A 2
C5 C 0.6256(2) 0.6770(7) 1.1561(4) 0.0410(14) Uani 1 1 d . A .
H5A H 0.6307 0.7723 1.1621 0.049 Uiso 0.364(12) 1 calc PR A 1
H5B H 0.6360 0.7664 1.1709 0.049 Uiso 0.636(12) 1 calc PR A 2
C8 C 0.4959(3) 0.3671(8) 0.8910(4) 0.061(2) Uani 1 1 d D . .
C9 C 0.4912(2) 0.2305(8) 0.8753(4) 0.0488(17) Uani 1 1 d . A .
H9 H 0.5046 0.1666 0.9155 0.059 Uiso 1 1 calc R . .
C10 C 0.46699(18) 0.1840(6) 0.8013(4) 0.0369(13) Uani 1 1 d . . .
H10 H 0.4643 0.0890 0.7901 0.044 Uiso 1 1 calc R A .
C11 C 0.44706(17) 0.2772(5) 0.7446(3) 0.0327(12) Uani 1 1 d . A .
C12 C 0.45154(16) 0.4191(5) 0.7611(3) 0.0281(11) Uani 1 1 d . . .
C13 C 0.47716(17) 0.4615(6) 0.8334(3) 0.0348(12) Uani 1 1 d . A .
H13 H 0.4820 0.5561 0.8440 0.042 Uiso 1 1 calc R . .
C14 C 0.4180(2) 0.1020(5) 0.6493(4) 0.0419(15) Uani 1 1 d . . .
H14A H 0.4022 0.0537 0.6756 0.050 Uiso 1 1 calc R . .
H14B H 0.4454 0.0594 0.6654 0.050 Uiso 1 1 calc R . .
C15 C 0.3965(2) 0.0941(6) 0.5635(4) 0.0427(15) Uani 1 1 d . . .
H15A H 0.4105 0.1522 0.5376 0.051 Uiso 1 1 calc R . .
H15B H 0.3966 -0.0011 0.5457 0.051 Uiso 1 1 calc R . .
C16 C 0.3331(3) 0.1276(8) 0.4604(4) 0.059(2) Uani 1 1 d . . .
H16A H 0.3343 0.0328 0.4431 0.071 Uiso 0.474(12) 1 calc PR B 1
H16B H 0.3449 0.1891 0.4320 0.071 Uiso 0.474(12) 1 calc PR B 1
H16C H 0.3506 0.1623 0.4334 0.071 Uiso 0.526(12) 1 calc PR B 2
H16D H 0.3276 0.0300 0.4469 0.071 Uiso 0.526(12) 1 calc PR B 2
C17 C 0.2880(9) 0.169(3) 0.4454(17) 0.045(6) Uani 0.474(12) 1 d PU B 1
H17A H 0.2717 0.1592 0.3888 0.054 Uiso 0.474(12) 1 calc PR B 1
H17B H 0.2770 0.1024 0.4727 0.054 Uiso 0.474(12) 1 calc PR B 1
O3 O 0.2808(3) 0.3008(8) 0.4679(4) 0.029(2) Uani 0.474(12) 1 d PD B 1
C18 C 0.2866(7) 0.4108(16) 0.4205(12) 0.053(5) Uani 0.474(12) 1 d PDU B 1
H18A H 0.2723 0.3902 0.3644 0.063 Uiso 0.474(12) 1 calc PR B 1
H18B H 0.3161 0.4235 0.4314 0.063 Uiso 0.474(12) 1 calc PR B 1
C19 C 0.2696(7) 0.533(2) 0.4415(9) 0.064(5) Uani 0.474(12) 1 d PDU B 1
H19A H 0.2721 0.6100 0.4088 0.076 Uiso 0.474(12) 1 calc PR B 1
H19B H 0.2400 0.5184 0.4291 0.076 Uiso 0.474(12) 1 calc PR B 1
O4 O 0.2889(5) 0.5718(16) 0.5226(8) 0.056(4) Uani 0.474(12) 1 d PD B 1
C20 C 0.2911(6) 0.7048(18) 0.5494(12) 0.065(5) Uani 0.474(12) 1 d PU B 1
H20A H 0.2846 0.7070 0.5970 0.078 Uiso 0.474(12) 1 calc PR B 1
H20B H 0.2707 0.7620 0.5091 0.078 Uiso 0.474(12) 1 calc PR B 1
C21 C 0.3314(6) 0.7577(19) 0.5665(16) 0.057(5) Uani 0.474(12) 1 d PU B 1
H21A H 0.3316 0.8577 0.5738 0.069 Uiso 0.474(12) 1 calc PR B 1
H21B H 0.3403 0.7379 0.5229 0.069 Uiso 0.474(12) 1 calc PR B 1
C17' C 0.2960(8) 0.199(3) 0.4334(13) 0.051(6) Uani 0.526(12) 1 d P B 2
H17C H 0.2818 0.1875 0.3764 0.061 Uiso 0.526(12) 1 calc PR B 2
H17D H 0.2778 0.1653 0.4592 0.061 Uiso 0.526(12) 1 calc PR B 2
O3' O 0.3054(4) 0.3374(11) 0.4516(6) 0.064(4) Uani 0.526(12) 1 d PD B 2
C18' C 0.2691(5) 0.4243(15) 0.4199(10) 0.051(4) Uani 0.526(12) 1 d PDU B 2
H18C H 0.2528 0.4030 0.3645 0.061 Uiso 0.526(12) 1 calc PR B 2
H18D H 0.2514 0.4162 0.4505 0.061 Uiso 0.526(12) 1 calc PR B 2
C19' C 0.2878(5) 0.5570(13) 0.4287(6) 0.045(3) Uani 0.526(12) 1 d PD B 2
H19C H 0.3101 0.5550 0.4087 0.054 Uiso 0.526(12) 1 calc PR B 2
H19D H 0.2672 0.6248 0.3980 0.054 Uiso 0.526(12) 1 calc PR B 2
O4' O 0.3039(4) 0.5958(12) 0.5086(6) 0.038(3) Uani 0.526(12) 1 d PD B 2
C20' C 0.3158(5) 0.7324(11) 0.5206(8) 0.045(4) Uani 0.526(12) 1 d P B 2
H20C H 0.2927 0.7916 0.4893 0.054 Uiso 0.526(12) 1 calc PR B 2
H20D H 0.3388 0.7486 0.5035 0.054 Uiso 0.526(12) 1 calc PR B 2
C21' C 0.3290(4) 0.7678(12) 0.6070(8) 0.039(3) Uani 0.526(12) 1 d P B 2
H21C H 0.3371 0.8649 0.6160 0.047 Uiso 0.526(12) 1 calc PR B 2
H21D H 0.3063 0.7510 0.6249 0.047 Uiso 0.526(12) 1 calc PR B 2
C22 C 0.4013(2) 0.7137(6) 0.6459(5) 0.0475(16) Uani 1 1 d . A .
H22A H 0.4058 0.8136 0.6488 0.057 Uiso 1 1 calc R . .
H22B H 0.4031 0.6801 0.5969 0.057 Uiso 1 1 calc R . .
C23 C 0.4329(2) 0.6466(5) 0.7136(4) 0.0388(14) Uani 1 1 d . . .
H23A H 0.4606 0.6755 0.7182 0.047 Uiso 1 1 calc R A .
H23B H 0.4292 0.6715 0.7624 0.047 Uiso 1 1 calc R . .
C24 C 0.6829(2) 0.6078(10) 1.2743(5) 0.064(2) Uani 1 1 d . A .
H24A H 0.7030 0.6563 1.2580 0.077 Uiso 1 1 calc R . .
H24B H 0.6957 0.5214 1.2996 0.077 Uiso 1 1 calc R . .
C25 C 0.6737(2) 0.6948(8) 1.3334(4) 0.0512(17) Uani 1 1 d . . .
H25A H 0.6995 0.7353 1.3700 0.061 Uiso 1 1 calc R A .
H25B H 0.6553 0.7704 1.3059 0.061 Uiso 1 1 calc R . .
O1W O 0.37640(17) 1.0141(6) 0.7785(4) 0.0630(14) Uani 1 1 d G . .
H1WA H 0.3545 0.9639 0.7654 0.095 Uiso 1 1 d G . .
H1WB H 0.3973 0.9685 0.8101 0.095 Uiso 1 1 d G . .
O2W O 0.30470(18) 0.8624(6) 0.7590(4) 0.0718(17) Uani 1 1 d . . .
O3W O 0.43613(14) 0.9485(5) 0.9267(3) 0.0518(12) Uani 1 1 d . . .
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'
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_3
C11 O1 C14 116.3(4) .
C16 O2 C15 109.4(5) .
C21' O5 C22 120.0(8) .
C21' O5 C21 28.8(7) .
C22 O5 C21 102.3(8) .
C12 O6 C23 117.2(4) .
C1 N1 C5 139.6(14) .
C1 N1 C1' 30.0(10) .
C5 N1 C1' 110.3(8) .
C1 N1 C24 100.1(14) .
C5 N1 C24 119.8(6) .
C1' N1 C24 129.9(8) .
N1 C1 C2 111(2) .
C1 C2 C3 125(3) .
C2 C3 C4 116(3) .
C2 C3 C6 120(3) .
C4 C3 C6 124(3) .
C3 C4 C5 124(2) .
C7 C6 C3 128(2) .
C6 C7 C8 127.9(19) .
C2' C1' N1 125.8(11) .
C1' C2' C3' 121.3(11) .
C2' C3' C4' 115.4(11) .
C2' C3' C6' 128.3(10) .
C4' C3' C6' 115.8(9) .
C5 C4' C3' 118.7(10) .
C3' C6' C7' 119.9(8) .
C3' C6' C7' 116.4(8) 5_667
C7' C6' C7' 87.9(7) 5_667
C8 C7' C6' 112.2(8) .
C8 C7' C6' 116.9(7) 5_667
C6' C7' C6' 92.1(7) 5_667
N1 C5 C4' 128.3(8) .
N1 C5 C4 104.0(13) .
C4' C5 C4 24.3(9) .
C9 C8 C13 120.6(6) .
C9 C8 C7' 114.1(7) .
C13 C8 C7' 120.4(6) .
C9 C8 C7 128.4(10) .
C13 C8 C7 107.1(11) .
C7' C8 C7 44.2(8) .
C8 C9 C10 120.7(6) .
C11 C10 C9 118.8(6) .
O1 C11 C10 125.1(5) .
O1 C11 C12 114.4(5) .
C10 C11 C12 120.5(5) .
C13 C12 O6 125.6(5) .
C13 C12 C11 119.2(5) .
O6 C12 C11 115.2(5) .
C12 C13 C8 120.0(6) .
O1 C14 C15 107.0(5) .
O2 C15 C14 108.7(5) .
C17' C16 O2 112.8(11) .
C17' C16 C17 19.0(14) .
O2 C16 C17 105.4(12) .
O3 C17 C16 118(2) .
C17 O3 C18 114.8(13) .
O3 C18 C19 106.5(14) .
O4 C19 C18 114.3(15) .
C20 O4 C19 123.9(15) .
O4 C20 C21 109.5(17) .
C20 C21 O5 107.6(15) .
O3' C17' C16 107.1(17) .
C17' O3' C18' 112.0(14) .
C19' C18' O3' 100.7(13) .
O4' C19' C18' 110.2(12) .
C20' O4' C19' 113.6(11) .
O4' C20' C21' 109.8(11) .
O5 C21' C20' 106.3(9) .
O5 C22 C23 108.9(5) .
O6 C23 C22 107.1(5) .
N1 C24 C25 113.6(6) .
N2 C25 C24 112.8(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.366(7) .
O1 C14 1.456(6) .
O2 C16 1.438(8) .
O2 C15 1.440(8) .
O5 C21' 1.392(12) .
O5 C22 1.414(8) .
O5 C21 1.64(2) .
O6 C12 1.379(6) .
O6 C23 1.428(6) .
N1 C1 1.29(2) .
N1 C5 1.350(9) .
N1 C1' 1.415(16) .
N1 C24 1.478(10) .
N2 C25 1.510(9) .
C1 C2 1.33(3) .
C2 C3 1.36(4) .
C3 C4 1.41(4) .
C3 C6 1.47(3) .
C4 C5 1.43(4) .
C6 C7 1.25(3) .
C7 C8 1.640(17) .
C1' C2' 1.36(2) .
C2' C3' 1.393(17) .
C3' C4' 1.418(13) .
C3' C6' 1.510(15) .
C4' C5 1.391(14) .
C6' C7' 1.543(12) .
C6' C7' 1.636(15) 5_667
C7' C8 1.527(11) .
C7' C6' 1.636(15) 5_667
C8 C9 1.368(11) .
C8 C13 1.378(9) .
C9 C10 1.390(9) .
C10 C11 1.368(8) .
C11 C12 1.420(7) .
C12 C13 1.366(8) .
C14 C15 1.481(10) .
C16 C17' 1.40(3) .
C16 C17 1.56(3) .
C17 O3 1.41(3) .
O3 C18 1.453(14) .
C18 C19 1.460(18) .
C19 O4 1.446(14) .
O4 C20 1.39(2) .
C20 C21 1.43(3) .
C17' O3' 1.40(3) .
O3' C18' 1.463(13) .
C18' C19' 1.441(16) .
C19' O4' 1.421(12) .
O4' C20' 1.396(16) .
C20' C21' 1.526(17) .
C22 C23 1.480(9) .
C24 C25 1.517(12) .
