#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/27/4122744.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_4122744
loop_
_publ_author_name
'Henkelis, James J.'
'Carruthers, Christopher J.'
'Chambers, Scott E.'
'Clowes, Rob'
'Cooper, Andrew I.'
'Fisher, Julie'
'Hardie, Michaele J.'
_publ_section_title
;
 Metallo-cryptophanes decorated with bis-N-heterocyclic carbene ligands:
 self-assembly and guest uptake into a nonporous crystalline lattice.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14393
_journal_page_last               14396
_journal_paper_doi               10.1021/ja508502u
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C171 H147 B6 F24 I6 N18 O22.5 Pd3'
_chemical_formula_weight         4415.53
_chemical_name_systematic
; 
di(tris(isonicotinoyl)-cyclotriguaiacylene}
tri[1,1'-methylenebis(3-(naphthalen-2-ylmethyl)-
imidazol-2-ylidene)]tripalladium(II) tetrafluoroborate 
iodine clathrate
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   24.7016(8)
_cell_length_b                   24.7016(8)
_cell_length_c                   20.3905(7)
_cell_measurement_temperature    100(2)
_cell_volume                     10774.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14403
_diffrn_reflns_theta_full        44.99
_diffrn_reflns_theta_max         44.99
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    9.419
_exptl_absorpt_correction_T_max  0.3522
_exptl_absorpt_correction_T_min  0.2424
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4362
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.901
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.761
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.760
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.1468
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3884
_refine_ls_wR_factor_ref         0.4234
_reflns_number_gt                2088
_reflns_number_total             3029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508502u_si_005.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122738--4122744.cif.
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_original_formula_sum        'C171 H147 B6 F24 I6 N18 O22.50 Pd3'
_cod_database_code               4122744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
I1 I 0.0396(3) 0.0688(4) 0.7500 0.193(3) Uani 0.67 2 d SP . .
Pd1 Pd 0.01723(9) 0.23771(9) 0.7500 0.0562(12) Uani 1 2 d S . .
F1 F 0.0000 0.0000 0.5728(17) 0.068(9) Uani 0.50 3 d SPU . .
O1 O 0.1100(11) 0.5549(9) 0.5043(14) 0.169(11) Uani 1 1 d . . .
N1 N -0.0029(9) 0.1511(8) 0.8665(8) 0.059(4) Uani 1 1 d . . .
C1 C -0.1222(13) 0.1214(14) 0.7500 0.070(9) Uani 1 2 d S . .
H1A H -0.1283 0.1580 0.7500 0.084 Uiso 1 2 calc SR . .
H1B H -0.1636 0.0828 0.7500 0.084 Uiso 1 2 calc SR . .
B1 B 0.0000 0.0000 0.5000 0.070(13) Uani 1 6 d SU . .
I2 I 0.3333 0.6667 0.5545(7) 0.279(7) Uani 0.50 3 d SPD . 1
F2 F -0.0194(9) 0.0425(9) 0.4805(9) 0.056(5) Uani 0.50 1 d PU . .
O2 O 0.1586(9) 0.4764(7) 0.5179(8) 0.094(5) Uani 1 1 d . . .
N2 N -0.0851(9) 0.1229(9) 0.8074(8) 0.063(5) Uani 1 1 d . . .
C2 C -0.0255(11) 0.1674(9) 0.8139(11) 0.056(5) Uani 1 1 d . . .
B2 B -0.1131(18) 0.3198(17) 0.7500 0.046(12) Uiso 0.67 2 d SPD . .
I3 I 0.4326(15) 0.7319(19) 0.6338(16) 0.321(18) Uani 0.17 1 d PD A 1
F3 F -0.0986(10) 0.3482(11) 0.6915(10) 0.120(7) Uiso 0.67 1 d PD . .
O3 O 0.0614(9) 0.4263(9) 0.4707(10) 0.106(6) Uani 1 1 d . . .
N3 N 0.0485(10) 0.3054(7) 0.6757(9) 0.068(5) Uani 1 1 d . . .
C3 C -0.1048(12) 0.0764(10) 0.8552(11) 0.062(6) Uani 1 1 d . . .
H3 H -0.1453 0.0413 0.8613 0.075 Uiso 1 1 calc R . .
B3 B 0.1883(17) 0.2411(17) 0.7500 0.072(11) Uiso 1 2 d SD . .
I4 I 0.4748(10) 0.7879(10) 0.6080(11) 0.181(7) Uani 0.17 1 d PD B 2
F4 F -0.0970(11) 0.2683(11) 0.7500 0.077(7) Uiso 0.67 2 d SPD . .
O4 O 0.068(2) 0.464(2) 0.7500 0.108(15) Uiso 0.50 2 d SP . .
C4 C -0.0545(15) 0.0923(11) 0.8897(13) 0.076(7) Uani 1 1 d . . .
H4 H -0.0519 0.0687 0.9252 0.091 Uiso 1 1 calc R . .
I5 I 0.5880(10) 0.8828(10) 0.6469(10) 0.228(11) Uani 0.17 1 d PD B 2
F5 F -0.1778(16) 0.2792(16) 0.7500 0.138(11) Uiso 0.67 2 d SPD . .
O5 O 0.155(3) 0.513(3) 1.2500 0.16(2) Uiso 0.50 2 d SP . .
C5 C 0.0613(11) 0.1826(11) 0.8879(11) 0.072(6) Uani 1 1 d . . .
H5A H 0.0880 0.2076 0.8508 0.086 Uiso 1 1 calc R . .
H5B H 0.0728 0.1506 0.8986 0.086 Uiso 1 1 calc R . .
F6 F 0.2167(10) 0.2428(10) 0.6925(12) 0.196(8) Uiso 1 1 d D . .
O6 O 0.520(2) 0.791(2) 0.7500 0.111(15) Uiso 0.50 2 d SP C 2
C6 C 0.0767(14) 0.2269(12) 0.9487(13) 0.081(7) Uani 1 1 d . . .
F7 F 0.1689(16) 0.2817(16) 0.7500 0.214(13) Uiso 1 2 d SD . .
C7 C 0.1344(13) 0.2669(13) 0.9632(12) 0.081(7) Uani 1 1 d . . .
H7 H 0.1676 0.2709 0.9364 0.098 Uiso 1 1 calc R . .
F8 F 0.1400(19) 0.1755(19) 0.7500 0.264(18) Uiso 1 2 d SD . .
C8 C 0.1468(14) 0.3053(10) 1.0211(15) 0.079(8) Uani 1 1 d . . .
C9 C 0.2113(16) 0.3457(13) 1.0346(15) 0.099(10) Uani 1 1 d . . .
H9 H 0.2437 0.3489 1.0068 0.119 Uiso 1 1 calc R . .
C10 C 0.2229(15) 0.3798(14) 1.091(2) 0.114(11) Uani 1 1 d . . .
H10 H 0.2652 0.4064 1.1040 0.137 Uiso 1 1 calc R . .
C11 C 0.1773(18) 0.3777(11) 1.1303(14) 0.088(8) Uani 1 1 d . . .
H11 H 0.1888 0.4021 1.1692 0.105 Uiso 1 1 calc R . .
C12 C 0.1157(18) 0.3417(15) 1.1152(19) 0.123(10) Uani 1 1 d . . .
H12 H 0.0841 0.3424 1.1411 0.147 Uiso 1 1 calc R . .
C13 C 0.1002(15) 0.3010(13) 1.0558(14) 0.081(7) Uani 1 1 d . . .
C14 C 0.0422(16) 0.2635(15) 1.0407(15) 0.098(8) Uani 1 1 d . . .
H14 H 0.0099 0.2617 1.0676 0.118 Uiso 1 1 calc R . .
C15 C 0.0273(11) 0.2261(11) 0.9855(13) 0.079(7) Uani 1 1 d . . .
H15 H -0.0150 0.2004 0.9724 0.095 Uiso 1 1 calc R . .
C16 C 0.2745(11) 0.6865(11) 0.3461(10) 0.077(7) Uani 1 1 d . . .
H16A H 0.2967 0.6809 0.3086 0.092 Uiso 1 1 calc R . .
H16B H 0.2430 0.6962 0.3283 0.092 Uiso 1 1 calc R . .
C17 C 0.2416(10) 0.6260(11) 0.3859(12) 0.078(7) Uani 1 1 d . . .
C18 C 0.2582(10) 0.5801(12) 0.3891(12) 0.065(6) Uani 1 1 d . . .
C19 C 0.2303(11) 0.5313(11) 0.4310(12) 0.066(6) Uani 1 1 d . . .
H19 H 0.2441 0.5017 0.4340 0.079 Uiso 1 1 calc R . .
C20 C 0.1834(13) 0.5255(9) 0.4678(12) 0.075(7) Uani 1 1 d . . .
C21 C 0.1595(13) 0.5673(12) 0.4691(14) 0.098(8) Uani 1 1 d . . .
C22 C 0.1898(11) 0.6185(12) 0.4284(15) 0.100(9) Uani 1 1 d . . .
H22 H 0.1773 0.6491 0.4277 0.120 Uiso 1 1 calc R . .
C23 C 0.0975(16) 0.4342(12) 0.5118(15) 0.095(8) Uani 1 1 d . . .
C24 C 0.0821(14) 0.3898(11) 0.5738(13) 0.081(7) Uani 1 1 d . . .
C25 C 0.1296(12) 0.3886(11) 0.6102(13) 0.093(8) Uani 1 1 d . . .
H25 H 0.1727 0.4158 0.6013 0.111 Uiso 1 1 calc R . .
C26 C 0.1072(15) 0.3408(12) 0.6644(12) 0.087(7) Uani 1 1 d . . .
H26 H 0.1368 0.3368 0.6905 0.105 Uiso 1 1 calc R . .
C27 C 0.0071(11) 0.3121(12) 0.6400(12) 0.074(7) Uani 1 1 d . . .
H27 H -0.0358 0.2870 0.6512 0.089 Uiso 1 1 calc R . .
C28 C 0.0209(14) 0.3504(13) 0.5910(15) 0.092(8) Uani 1 1 d . . .
H28 H -0.0116 0.3512 0.5670 0.110 Uiso 1 1 calc R . .
C29 C 0.0770(18) 0.5893(18) 0.486(3) 0.23(3) Uani 1 1 d . . .
H29A H 0.0411 0.5767 0.5154 0.349 Uiso 1 1 calc R . .
H29B H 0.0623 0.5795 0.4407 0.349 Uiso 1 1 calc R . .
H29C H 0.1058 0.6344 0.4904 0.349 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
I1 I1 I1 60.001(1) 8_557 3
C2 Pd1 C2 81.4(13) 10_557 .
C2 Pd1 N3 171.1(9) 10_557 10_557
C2 Pd1 N3 92.6(8) . 10_557
C2 Pd1 N3 92.6(8) 10_557 .
C2 Pd1 N3 171.1(9) . .
N3 Pd1 N3 92.6(9) 10_557 .
B1 F1 F2 51.2(11) . 7_556
B1 F1 F2 51.2(11) . 9_556
F2 F1 F2 85.0(16) 7_556 9_556
B1 F1 F2 51.2(11) . 11_556
F2 F1 F2 85.0(16) 7_556 11_556
F2 F1 F2 85.0(16) 9_556 11_556
C21 O1 C29 116(2) . .
C2 N1 C4 105.7(18) . .
C2 N1 C5 125.6(19) . .
C4 N1 C5 128(2) . .
N2 C1 N2 105(2) . 10_557
F2 B1 F2 112.4(7) . 5
F2 B1 F2 180.0(7) . 7_556
F2 B1 F2 67.6(7) 5 7_556
F2 B1 F2 112.4(7) . 3
F2 B1 F2 112.4(7) 5 3
F2 B1 F2 67.6(7) 7_556 3
F2 B1 F2 67.6(7) . 9_556
F2 B1 F2 67.6(7) 5 9_556
F2 B1 F2 112.4(7) 7_556 9_556
F2 B1 F2 180.0(12) 3 9_556
F2 B1 F2 67.6(7) . 11_556
F2 B1 F2 179.999(2) 5 11_556
F2 B1 F2 112.4(7) 7_556 11_556
F2 B1 F2 67.6(7) 3 11_556
F2 B1 F2 112.4(7) 9_556 11_556
F2 B1 F1 73.7(8) . 7_556
F2 B1 F1 73.7(8) 5 7_556
F2 B1 F1 106.4(8) 7_556 7_556
F2 B1 F1 73.7(8) 3 7_556
F2 B1 F1 106.4(8) 9_556 7_556
F2 B1 F1 106.3(8) 11_556 7_556
F2 B1 F1 106.3(8) . .
F2 B1 F1 106.3(8) 5 .
F2 B1 F1 73.7(8) 7_556 .
F2 B1 F1 106.3(8) 3 .
F2 B1 F1 73.7(8) 9_556 .
F2 B1 F1 73.7(8) 11_556 .
F1 B1 F1 180.000(5) 7_556 .
I3 I2 I3 87.8(11) 3_665 .
I3 I2 I3 87.8(11) 3_665 5_565
I3 I2 I3 87.8(11) . 5_565
B1 F2 F2 56.2(3) . 11_556
B1 F2 F2 56.2(3) . 9_556
F2 F2 F2 96.7(16) 11_556 9_556
B1 F2 F1 55.1(11) . 7_556
F2 F2 F1 88.9(9) 11_556 7_556
F2 F2 F1 88.9(9) 9_556 7_556
C23 O2 C20 115(2) . .
C2 N2 C3 113.2(17) . .
C2 N2 C1 121(2) . .
C3 N2 C1 125(2) . .
N2 C2 N1 106.4(16) . .
N2 C2 Pd1 122.5(17) . .
N1 C2 Pd1 131.0(17) . .
F3 B2 F3 126(3) . 10_557
F3 B2 F5 107(2) . .
F3 B2 F5 107(2) 10_557 .
F3 B2 F4 109.1(19) . .
F3 B2 F4 109.1(19) 10_557 .
F5 B2 F4 95(3) . .
C26 N3 C27 119(2) . .
C26 N3 Pd1 120.9(18) . .
C27 N3 Pd1 119.6(17) . .
C4 C3 N2 104(2) . .
F7 B3 F6 111(2) . 10_557
F7 B3 F6 111(2) . .
F6 B3 F6 120(3) 10_557 .
F7 B3 F8 116(4) . .
F6 B3 F8 99(2) 10_557 .
F6 B3 F8 99(2) . .
C3 C4 N1 111(2) . .
N1 C5 C6 115.7(18) . .
C7 C6 C15 120(3) . .
C7 C6 C5 120(2) . .
C15 C6 C5 120(2) . .
C6 C7 C8 118(2) . .
C13 C8 C9 126(3) . .
C13 C8 C7 120(2) . .
C9 C8 C7 114(3) . .
C8 C9 C10 114(3) . .
C11 C10 C9 124(3) . .
C12 C11 C10 122(3) . .
C11 C12 C13 117(3) . .
C14 C13 C8 123(3) . .
C14 C13 C12 119(3) . .
C8 C13 C12 118(3) . .
C13 C14 C15 120(3) . .
C14 C15 C6 119(2) . .
C18 C16 C17 111.0(16) 5_565 .
C18 C17 C22 117(2) . .
C18 C17 C16 126(2) . .
C22 C17 C16 116(2) . .
C19 C18 C17 122(2) . .
C19 C18 C16 120(2) . 3_665
C17 C18 C16 118(2) . 3_665
C20 C19 C18 119(2) . .
C19 C20 O2 118(2) . .
C19 C20 C21 126(2) . .
O2 C20 C21 116(2) . .
O1 C21 C22 124(2) . .
O1 C21 C20 121(2) . .
C22 C21 C20 115(2) . .
C21 C22 C17 120(2) . .
O3 C23 O2 132(3) . .
O3 C23 C24 124(3) . .
O2 C23 C24 104(3) . .
C28 C24 C25 119(2) . .
C28 C24 C23 119(3) . .
C25 C24 C23 122(3) . .
C24 C25 C26 115(2) . .
N3 C26 C25 121(2) . .
C28 C27 N3 125(2) . .
C27 C28 C24 121(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I1 2.558(13) 8_557
I1 I1 2.558(13) 3
Pd1 C2 2.00(2) 10_557
Pd1 C2 2.00(2) .
Pd1 N3 2.096(17) 10_557
Pd1 N3 2.096(17) .
F1 B1 1.48(3) .
F1 F2 1.74(3) 7_556
F1 F2 1.74(3) 9_556
F1 F2 1.74(3) 11_556
O1 C21 1.32(3) .
O1 C29 1.49(4) .
N1 C2 1.36(2) .
N1 C4 1.45(3) .
N1 C5 1.44(3) .
C1 N2 1.47(2) .
C1 N2 1.47(2) 10_557
B1 F2 1.411(18) .
B1 F2 1.411(18) 5
B1 F2 1.411(18) 7_556
B1 F2 1.411(18) 3
B1 F2 1.411(18) 9_556
B1 F2 1.411(18) 11_556
B1 F1 1.48(3) 7_556
I2 I3 2.70(3) 3_665
I2 I3 2.70(3) .
I2 I3 2.70(3) 5_565
F2 F2 1.57(2) 11_556
F2 F2 1.57(2) 9_556
F2 F1 1.74(3) 7_556
O2 C23 1.34(3) .
O2 C20 1.47(3) .
N2 C2 1.33(2) .
N2 C3 1.40(2) .
B2 F3 1.34(2) .
B2 F3 1.34(2) 10_557
B2 F5 1.40(4) .
B2 F4 1.51(4) .
O3 C23 1.17(3) .
N3 C26 1.28(3) .
N3 C27 1.33(3) .
C3 C4 1.31(3) .
B3 F7 1.31(3) .
B3 F6 1.36(2) 10_557
B3 F6 1.36(2) .
B3 F8 1.46(4) .
I4 I5 2.72(3) .
C5 C6 1.57(3) .
C6 C7 1.30(3) .
C6 C15 1.43(3) .
C7 C8 1.45(3) .
C8 C13 1.31(3) .
C8 C9 1.42(3) .
C9 C10 1.37(4) .
C10 C11 1.36(4) .
C11 C12 1.36(4) .
C12 C13 1.50(4) .
C13 C14 1.30(3) .
C14 C15 1.38(3) .
C16 C18 1.55(3) 5_565
C16 C17 1.53(3) .
C17 C18 1.39(3) .
C17 C22 1.48(3) .
C18 C19 1.35(3) .
C18 C16 1.55(3) 3_665
C19 C20 1.33(3) .
C20 C21 1.42(3) .
C21 C22 1.38(3) .
C23 C24 1.59(4) .
C24 C28 1.37(3) .
C24 C25 1.40(3) .
C25 C26 1.51(3) .
C27 C28 1.30(3) .
