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#$Date: 2020-09-06 12:45:53 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704984.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_7704984
loop_
_publ_author_name
'Samie, Ali'
'Salimi, Alireza'
'Garrison, Jered C.'
_publ_section_title
;
 Coordination chemistry of mercury(ii) halide complexes: a combined
 experimental, theoretical and (ICSD & CSD) database study on the
 relationship between inorganic and organic units.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11859
_journal_page_last               11877
_journal_paper_doi               10.1039/d0dt01541e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H20 Cl2 Hg N4 O4'
_chemical_formula_sum            'C30 H20 Cl2 Hg N4 O4'
_chemical_formula_weight         771.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                106.966(11)
_cell_angle_beta                 92.424(10)
_cell_angle_gamma                96.714(8)
_cell_formula_units_Z            2
_cell_length_a                   7.777(6)
_cell_length_b                   12.712(10)
_cell_length_c                   14.892(12)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      2.5
_cell_volume                     1394.0(19)
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15695
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_min         1.690
_exptl_absorpt_coefficient_mu    5.757
_exptl_absorpt_correction_T_max  0.2168
_exptl_absorpt_correction_T_min  0.1871
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          0.2000
_refine_diff_density_max         1.698
_refine_diff_density_min         -2.920
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+0.8759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6011
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01541e2.cif
_cod_data_source_block           shelx7
_cod_depositor_comments
'Adding full bibliography for 7704983--7704993.cif.'
_cod_original_cell_volume        1393.9(18)
_cod_database_code               7704984
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.392
_exptl_absorpt_correction_t_ave  0.2018
loop_
_space_group_symop_operation_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_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
N3 N 0.4280(8) 0.7740(5) 0.1012(4) 0.0367(12) Uani 1 1 d . . . . .
N1 N 0.5617(8) 0.6863(5) -0.1258(4) 0.0385(12) Uani 1 1 d . . . . .
N4 N 0.1093(9) 0.8008(5) 0.1795(5) 0.0455(14) Uani 1 1 d . . . . .
N2 N 0.4080(10) 0.6135(6) -0.3103(5) 0.0514(16) Uani 1 1 d . . . . .
C14 C 0.4622(10) 0.5891(6) -0.1603(5) 0.0448(16) Uani 1 1 d . . . . .
H14 H 0.444104 0.542136 -0.121292 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3840(11) 0.5539(7) -0.2511(6) 0.0491(18) Uani 1 1 d . . . . .
H15 H 0.310676 0.484729 -0.271677 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5114(11) 0.7130(6) -0.2778(5) 0.0444(16) Uani 1 1 d . . . . .
C13 C 0.5863(10) 0.7489(6) -0.1857(5) 0.0418(15) Uani 1 1 d . . . . .
H13 H 0.656615 0.819137 -0.163850 0.050 Uiso 1 1 calc R U . . .
O2A O 0.6399(8) 0.8775(5) -0.3003(4) 0.0492(13) Uani 1 1 d . . . . .
O1 O 0.4714(11) 0.7561(5) -0.4216(4) 0.076(2) Uani 1 1 d . . . . .
C11 C 0.5365(11) 0.7794(7) -0.3440(5) 0.0462(17) Uani 1 1 d . . . . .
C10 C 0.5248(9) 1.0259(6) -0.3415(4) 0.0343(13) Uani 1 1 d . . . . .
C1 C 0.6581(10) 0.9603(6) -0.3482(4) 0.0358(13) Uani 1 1 d . . . . .
C5 C 0.5429(10) 1.1113(6) -0.3839(4) 0.0365(14) Uani 1 1 d . . . . .
C2 C 0.8041(11) 0.9756(6) -0.3909(5) 0.0459(17) Uani 1 1 d . . . . .
H2 H 0.893403 0.930375 -0.392076 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3763(10) 1.0116(8) -0.2920(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.363252 0.953339 -0.263750 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6958(10) 1.1283(6) -0.4302(4) 0.0411(15) Uani 1 1 d . . . . .
H4 H 0.710578 1.186552 -0.458383 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8197(10) 1.0613(7) -0.4338(5) 0.0452(17) Uani 1 1 d . . . . .
H3 H 0.919911 1.072096 -0.466146 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2515(12) 1.0806(11) -0.2843(6) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.153990 1.071205 -0.249671 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2669(12) 1.1615(10) -0.3256(7) 0.071(3) Uani 1 1 d . . . . .
H7 H 0.179182 1.208509 -0.320556 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4071(12) 1.1773(8) -0.3751(6) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.413205 1.234645 -0.404382 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1833(9) 0.8694(6) 0.1352(5) 0.0381(14) Uani 1 1 d . . . . .
H30 H 0.125320 0.929272 0.129654 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3419(10) 0.8567(6) 0.0969(5) 0.0398(14) Uani 1 1 d . . . . .
H29 H 0.389991 0.908497 0.066831 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3572(11) 0.7044(6) 0.1467(6) 0.0478(18) Uani 1 1 d . . . . .
H28 H 0.416033 0.644904 0.152234 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1994(11) 0.7185(7) 0.1855(6) 0.053(2) Uani 1 1 d . . . . .
Hg1 Hg 0.71924(3) 0.75481(2) 0.03457(2) 0.03937(11) Uani 1 1 d . . . . .
Cl1 Cl 0.7747(3) 0.93792(16) 0.03150(14) 0.0509(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7640(3) 0.58323(18) 0.04766(17) 0.0601(5) Uani 1 1 d . . . . .
C20 C 0.0443(11) 0.3315(7) 0.3186(6) 0.0514(17) Uani 1 1 d . U . . .
O4A O 0.2544(11) 0.5887(7) 0.2682(6) 0.043(2) Uani 0.601(11) 1 d . U P A 1
O3A O -0.006(3) 0.6510(17) 0.2852(9) 0.044(3) Uani 0.601(11) 1 d . U P A 1
C26A C 0.1368(19) 0.6542(12) 0.2561(10) 0.041(3) Uani 0.601(11) 1 d . U P A 1
C24A C 0.034(2) 0.3855(16) 0.1724(11) 0.047(3) Uani 0.601(11) 1 d . U P A 1
H24A H 0.060478 0.432917 0.134610 0.056 Uiso 0.601(11) 1 calc R U P A 1
C25A C 0.0959(15) 0.4131(14) 0.2726(11) 0.034(3) Uani 0.601(11) 1 d . U P A 1
C23A C -0.071(3) 0.279(2) 0.1383(12) 0.056(5) Uani 0.601(11) 1 d . U P A 1
H23A H -0.120295 0.258882 0.075194 0.067 Uiso 0.601(11) 1 calc R U P A 1
C22A C -0.105(3) 0.2106(17) 0.1821(18) 0.074(5) Uani 0.601(11) 1 d . U P A 1
H22A H -0.169587 0.140379 0.150650 0.089 Uiso 0.601(11) 1 calc R U P A 1
C21A C -0.048(3) 0.2359(14) 0.2764(14) 0.057(4) Uani 0.601(11) 1 d . U P A 1
H21A H -0.076404 0.184012 0.310078 0.069 Uiso 0.601(11) 1 calc R U P A 1
C19A C 0.111(2) 0.3641(15) 0.4152(13) 0.055(3) Uani 0.601(11) 1 d . U P A 1
H19A H 0.084157 0.314314 0.450886 0.066 Uiso 0.601(11) 1 calc R U P A 1
C18A C 0.212(3) 0.4619(19) 0.4584(16) 0.058(5) Uani 0.601(11) 1 d . U P A 1
H18A H 0.250839 0.477890 0.522915 0.070 Uiso 0.601(11) 1 calc R U P A 1
C17A C 0.260(2) 0.5410(12) 0.4114(11) 0.045(3) Uani 0.601(11) 1 d . U P A 1
H17A H 0.331642 0.609009 0.442594 0.054 Uiso 0.601(11) 1 calc R U P A 1
C16A C 0.2007(16) 0.5154(10) 0.3191(10) 0.037(3) Uani 0.601(11) 1 d . U P A 1
O4B O 0.1619(17) 0.5280(10) 0.1834(10) 0.046(4) Uani 0.399(11) 1 d . U P A 2
O3B O -0.028(5) 0.641(3) 0.2522(13) 0.049(6) Uani 0.399(11) 1 d . U P A 2
C26B C 0.087(3) 0.6246(18) 0.2113(15) 0.041(4) Uani 0.399(11) 1 d . U P A 2
C25B C 0.119(3) 0.431(3) 0.2985(19) 0.043(5) Uani 0.399(11) 1 d . U P A 2
C16B C 0.073(3) 0.4326(16) 0.2024(15) 0.040(5) Uani 0.399(11) 1 d . U P A 2
C17B C -0.016(3) 0.345(2) 0.1295(17) 0.045(5) Uani 0.399(11) 1 d . U P A 2
H17B H -0.034656 0.349220 0.067275 0.054 Uiso 0.399(11) 1 calc R U P A 2
C18B C -0.075(6) 0.249(3) 0.156(3) 0.069(9) Uani 0.399(11) 1 d . U P A 2
H18B H -0.126877 0.185566 0.107271 0.082 Uiso 0.399(11) 1 calc R U P A 2
C19B C -0.065(4) 0.241(2) 0.239(2) 0.047(5) Uani 0.399(11) 1 d . U P A 2
H19B H -0.124730 0.177764 0.251591 0.056 Uiso 0.399(11) 1 calc R U P A 2
C21B C 0.060(4) 0.317(2) 0.4063(18) 0.063(6) Uani 0.399(11) 1 d . U P A 2
H21B H 0.007152 0.251848 0.418279 0.075 Uiso 0.399(11) 1 calc R U P A 2
C22B C 0.157(4) 0.401(3) 0.476(2) 0.072(6) Uani 0.399(11) 1 d . U P A 2
H22B H 0.162344 0.395273 0.537782 0.087 Uiso 0.399(11) 1 calc R U P A 2
C23B C 0.246(5) 0.494(3) 0.460(2) 0.062(8) Uani 0.399(11) 1 d . U P A 2
H23B H 0.327487 0.543364 0.507688 0.075 Uiso 0.399(11) 1 calc R U P A 2
C24B C 0.216(3) 0.514(2) 0.373(2) 0.052(6) Uani 0.399(11) 1 d . U P A 2
H24B H 0.259989 0.582999 0.364431 0.062 Uiso 0.399(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
C29 N3 C28 117.1(6) . . ?
C29 N3 Hg1 121.2(5) . . ?
C28 N3 Hg1 121.7(5) . . ?
C14 N1 C13 116.3(6) . . ?
C14 N1 Hg1 124.9(4) . . ?
C13 N1 Hg1 118.7(5) . . ?
C30 N4 C27 115.6(6) . . ?
C15 N2 C12 117.3(7) . . ?
N1 C14 C15 122.2(7) . . ?
N2 C15 C14 122.1(7) . . ?
N2 C12 C13 120.2(7) . . ?
N2 C12 C11 117.0(7) . . ?
C13 C12 C11 122.8(7) . . ?
N1 C13 C12 121.8(7) . . ?
C11 O2A C1 118.2(6) . . ?
O1 C11 O2A 123.6(7) . . ?
O1 C11 C12 126.3(8) . . ?
O2A C11 C12 109.9(6) . . ?
C1 C10 C5 117.7(6) . . ?
C1 C10 C9 122.8(7) . . ?
C5 C10 C9 119.5(7) . . ?
C2 C1 C10 123.9(6) . . ?
C2 C1 O2A 119.5(6) . . ?
C10 C1 O2A 116.4(6) . . ?
C10 C5 C6 116.5(7) . . ?
C10 C5 C4 119.3(6) . . ?
C6 C5 C4 124.2(7) . . ?
C1 C2 C3 117.7(6) . . ?
C8 C9 C10 120.9(9) . . ?
C3 C4 C5 119.7(7) . . ?
C4 C3 C2 121.7(7) . . ?
C7 C8 C9 120.0(9) . . ?
C8 C7 C6 121.1(9) . . ?
C7 C6 C5 122.1(9) . . ?
N4 C30 C29 122.4(7) . . ?
N3 C29 C30 121.6(7) . . ?
N3 C28 C27 120.8(7) . . ?
N4 C27 C28 122.4(7) . . ?
N4 C27 C26B 112.7(10) . . ?
C28 C27 C26B 122.5(9) . . ?
N4 C27 C26A 116.1(8) . . ?
C28 C27 C26A 120.4(8) . . ?
Cl2 Hg1 Cl1 160.76(9) . . ?
Cl2 Hg1 N1 96.90(15) . . ?
Cl1 Hg1 N1 94.12(14) . . ?
Cl2 Hg1 N3 100.81(15) . . ?
Cl1 Hg1 N3 95.32(15) . . ?
N1 Hg1 N3 87.81(19) . . ?
C21A C20 C25A 123.8(12) . . ?
C21A C20 C19A 123.4(13) . . ?
C25A C20 C19A 112.7(11) . . ?
C21B C20 C25B 123.1(17) . . ?
C21B C20 C19B 118.8(17) . . ?
C25B C20 C19B 117.9(14) . . ?
C26A O4A C16A 115.0(10) . . ?
O3A C26A O4A 123.9(14) . . ?
O3A C26A C27 125.2(14) . . ?
O4A C26A C27 110.1(10) . . ?
C23A C24A C25A 112.6(16) . . ?
C16A C25A C20 122.9(14) . . ?
C16A C25A C24A 120.9(18) . . ?
C20 C25A C24A 116.2(14) . . ?
C22A C23A C24A 127.3(19) . . ?
C23A C22A C21A 121(2) . . ?
C20 C21A C22A 119.4(17) . . ?
C18A C19A C20 123.6(16) . . ?
C19A C18A C17A 122(2) . . ?
C16A C17A C18A 117.0(16) . . ?
C17A C16A O4A 118.9(12) . . ?
C17A C16A C25A 121.3(14) . . ?
O4A C16A C25A 119.7(14) . . ?
C26B O4B C16B 116.6(14) . . ?
O3B C26B O4B 129(2) . . ?
O3B C26B C27 121(2) . . ?
O4B C26B C27 109.8(13) . . ?
C24B C25B C20 117(3) . . ?
C24B C25B C16B 129(3) . . ?
C20 C25B C16B 114(2) . . ?
C17B C16B O4B 121(2) . . ?
C17B C16B C25B 127(2) . . ?
O4B C16B C25B 111(2) . . ?
C16B C17B C18B 114(2) . . ?
C19B C18B C17B 126(4) . . ?
C18B C19B C20 120(3) . . ?
C22B C21B C20 117(3) . . ?
C21B C22B C23B 124(3) . . ?
C22B C23B C24B 119(2) . . ?
C25B C24B C23B 120(3) . . ?
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
N3 C29 1.326(9) . ?
N3 C28 1.346(9) . ?
N3 Hg1 2.520(6) . ?
N1 C14 1.327(10) . ?
N1 C13 1.363(8) . ?
N1 Hg1 2.501(6) . ?
N4 C30 1.334(9) . ?
N4 C27 1.347(9) . ?
N2 C15 1.326(10) . ?
N2 C12 1.361(10) . ?
C14 C15 1.382(11) . ?
C12 C13 1.391(10) . ?
C12 C11 1.479(10) . ?
O2A C11 1.368(10) . ?
O2A C1 1.430(8) . ?
O1 C11 1.182(9) . ?
C10 C1 1.394(9) . ?
C10 C5 1.403(9) . ?
C10 C9 1.418(10) . ?
C1 C2 1.347(10) . ?
C5 C6 1.411(10) . ?
C5 C4 1.426(10) . ?
C2 C3 1.411(11) . ?
C9 C8 1.369(14) . ?
C4 C3 1.352(10) . ?
C8 C7 1.340(16) . ?
C7 C6 1.369(14) . ?
C30 C29 1.387(10) . ?
C28 C27 1.387(10) . ?
C27 C26B 1.54(2) . ?
C27 C26A 1.568(16) . ?
Hg1 Cl2 2.310(3) . ?
Hg1 Cl1 2.331(3) . ?
C20 C21A 1.304(19) . ?
C20 C21B 1.37(3) . ?
C20 C25A 1.43(2) . ?
C20 C19A 1.43(2) . ?
C20 C25B 1.45(4) . ?
C20 C19B 1.53(3) . ?
O4A C26A 1.347(16) . ?
O4A C16A 1.402(15) . ?
O3A C26A 1.21(2) . ?
C24A C23A 1.43(3) . ?
C24A C25A 1.47(2) . ?
C25A C16A 1.419(19) . ?
C23A C22A 1.24(3) . ?
C22A C21A 1.39(3) . ?
C19A C18A 1.35(3) . ?
C18A C17A 1.41(2) . ?
C17A C16A 1.363(18) . ?
O4B C26B 1.38(2) . ?
O4B C16B 1.43(2) . ?
O3B C26B 1.11(4) . ?
C25B C24B 1.40(3) . ?
C25B C16B 1.47(3) . ?
C16B C17B 1.39(3) . ?
C17B C18B 1.42(4) . ?
C18B C19B 1.27(4) . ?
C21B C22B 1.37(4) . ?
C22B C23B 1.38(4) . ?
C23B C24B 1.42(4) . ?
