#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304935.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_4304935
loop_
_publ_author_name
'Hyui Sul Lee'
'Sven-Oliver Hauber'
'Denis Vinduš'
'Mark Niemeyer'
_publ_contact_author_address
;
Institut für Anorganische und Analytische Chemie
Johannes Gutenberg-Universität Mainz
Duesbergweg 10-14
D-55099 Mainz
Germany
;
_publ_contact_author_email       niemeyer@uni-mainz.de
_publ_contact_author_name        'Mark Niemeyer'
_publ_section_title
;
Isostructural Potassium and Thallium Salts of Sterically Crowded Triazenes:
A Structural and Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4401
_journal_page_last               4412
_journal_paper_doi               10.1021/ic800029z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C45 H52 N3 Tl'
_chemical_formula_weight         839.27
_chemical_melting_point          '198-201 deg.C (dec.)'
_chemical_name_systematic
;
((1-(2',4',6'-triisopropylbiphenyl-2))
(3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2'))
(triazenido-N,N'))thallium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.356(12)
_cell_angle_beta                 105.257(14)
_cell_angle_gamma                107.564(14)
_cell_formula_units_Z            2
_cell_length_a                   10.033(2)
_cell_length_b                   12.0160(19)
_cell_length_c                   18.186(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     1964.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P3'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9560
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.144
_exptl_absorpt_correction_T_max  0.5753
_exptl_absorpt_correction_T_min  0.3249
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.950
_refine_diff_density_min         -2.500
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9011
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0470
_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)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                7678
_reflns_number_total             9011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800029z-file003_8.cif
_cod_data_source_block           3c
_cod_original_cell_volume        1964.6(6)
_cod_database_code               4304935
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl Tl 0.54930(2) 0.750714(18) 0.750628(12) 0.03411(8) Uani 1 1 d . . .
N1 N 0.3541(5) 0.7170(4) 0.8260(2) 0.0275(8) Uani 1 1 d . . .
N2 N 0.3016(4) 0.7978(3) 0.8056(2) 0.0239(8) Uani 1 1 d . . .
N3 N 0.3847(5) 0.8659(4) 0.7720(2) 0.0266(8) Uani 1 1 d . . .
C11 C 0.2724(5) 0.6328(4) 0.8598(3) 0.0268(9) Uani 1 1 d . . .
C12 C 0.2724(6) 0.5151(4) 0.8396(3) 0.0315(11) Uani 1 1 d . . .
C13 C 0.2046(7) 0.4264(5) 0.8720(3) 0.0405(13) Uani 1 1 d . . .
H13A H 0.2055 0.3478 0.8580 0.051(5) Uiso 1 1 calc R . .
C14 C 0.1338(8) 0.4510(5) 0.9257(4) 0.0458(15) Uani 1 1 d . . .
H14A H 0.0858 0.3895 0.9478 0.051(5) Uiso 1 1 calc R . .
C15 C 0.1349(7) 0.5660(5) 0.9459(3) 0.0392(13) Uani 1 1 d . . .
H15A H 0.0871 0.5823 0.9825 0.051(5) Uiso 1 1 calc R . .
C16 C 0.2032(5) 0.6594(4) 0.9150(3) 0.0274(10) Uani 1 1 d . . .
C21 C 0.3478(6) 0.4888(4) 0.7811(3) 0.0317(11) Uani 1 1 d . . .
C22 C 0.4900(7) 0.4850(5) 0.8077(3) 0.0382(12) Uani 1 1 d . . .
C23 C 0.5605(8) 0.4650(5) 0.7533(4) 0.0451(14) Uani 1 1 d . . .
H23A H 0.6564 0.4609 0.7711 0.051(5) Uiso 1 1 calc R . .
C24 C 0.4941(8) 0.4511(5) 0.6740(4) 0.0465(15) Uani 1 1 d . . .
C25 C 0.3523(8) 0.4538(5) 0.6487(3) 0.0453(15) Uani 1 1 d . . .
H25A H 0.3045 0.4423 0.5943 0.051(5) Uiso 1 1 calc R . .
C26 C 0.2783(7) 0.4730(5) 0.7017(3) 0.0393(13) Uani 1 1 d . . .
C31 C 0.3419(5) 0.9595(4) 0.7475(3) 0.0236(9) Uani 1 1 d . . .
C32 C 0.4092(5) 1.0160(4) 0.6961(3) 0.0225(9) Uani 1 1 d . . .
C33 C 0.3731(6) 1.1121(5) 0.6726(3) 0.0322(11) Uani 1 1 d . . .
H33A H 0.4166 1.1497 0.6375 0.051(5) Uiso 1 1 calc R . .
C34 C 0.2758(6) 1.1547(5) 0.6987(3) 0.0368(12) Uani 1 1 d . . .
H34A H 0.2530 1.2204 0.6819 0.051(5) Uiso 1 1 calc R . .
C35 C 0.2124(6) 1.0991(5) 0.7501(3) 0.0350(11) Uani 1 1 d . . .
H35A H 0.1465 1.1280 0.7689 0.051(5) Uiso 1 1 calc R . .
C36 C 0.2433(5) 1.0029(4) 0.7741(3) 0.0285(10) Uani 1 1 d . . .
H36A H 0.1981 0.9657 0.8087 0.051(5) Uiso 1 1 calc R . .
C41 C 0.5115(6) 0.9701(4) 0.6653(3) 0.0265(10) Uani 1 1 d . . .
C42 C 0.6640(6) 1.0168(5) 0.7062(3) 0.0288(10) Uani 1 1 d . . .
C43 C 0.7565(7) 0.9688(5) 0.6765(4) 0.0404(13) Uani 1 1 d . . .
H43A H 0.8597 0.9995 0.7031 0.051(5) Uiso 1 1 calc R . .
C44 C 0.7009(8) 0.8781(6) 0.6094(4) 0.0483(16) Uani 1 1 d . B .
C45 C 0.5524(8) 0.8354(6) 0.5710(4) 0.0451(14) Uani 1 1 d . . .
H45A H 0.5140 0.7737 0.5248 0.051(5) Uiso 1 1 calc R . .
C46 C 0.4554(6) 0.8792(5) 0.5972(3) 0.0344(11) Uani 1 1 d . . .
C61 C 0.2100(5) 0.7840(5) 0.9443(3) 0.0276(10) Uani 1 1 d . . .
C62 C 0.3299(6) 0.8592(4) 1.0082(3) 0.0296(10) Uani 1 1 d . . .
C63 C 0.3395(6) 0.9769(5) 1.0327(3) 0.0333(11) Uani 1 1 d . . .
H63A H 0.4230 1.0292 1.0746 0.051(5) Uiso 1 1 calc R . .
C64 C 0.2312(7) 1.0196(5) 0.9978(3) 0.0367(12) Uani 1 1 d . . .
C65 C 0.1105(7) 0.9425(6) 0.9379(3) 0.0386(12) Uani 1 1 d . . .
H65A H 0.0332 0.9700 0.9151 0.051(5) Uiso 1 1 calc R . .
C66 C 0.0976(6) 0.8244(5) 0.9092(3) 0.0351(11) Uani 1 1 d . . .
C221 C 0.5709(8) 0.5034(6) 0.8942(4) 0.0502(15) Uani 1 1 d . . .
H22A H 0.6753 0.5163 0.9019 0.082(7) Uiso 1 1 calc R . .
H22B H 0.5274 0.4323 0.9128 0.082(7) Uiso 1 1 calc R . .
H22C H 0.5621 0.5735 0.9238 0.082(7) Uiso 1 1 calc R . .
C241 C 0.5725(11) 0.4320(7) 0.6160(5) 0.074(3) Uani 1 1 d . . .
H24A H 0.6791 0.4622 0.6429 0.082(7) Uiso 1 1 calc R . .
H24B H 0.5499 0.4751 0.5749 0.082(7) Uiso 1 1 calc R . .
H24C H 0.5395 0.3462 0.5926 0.082(7) Uiso 1 1 calc R . .
C261 C 0.1231(8) 0.4750(6) 0.6732(4) 0.0517(16) Uani 1 1 d . . .
H26A H 0.0597 0.4206 0.6960 0.082(7) Uiso 1 1 calc R . .
H26B H 0.0846 0.4491 0.6160 0.082(7) Uiso 1 1 calc R . .
H26C H 0.1246 0.5565 0.6891 0.082(7) Uiso 1 1 calc R . .
C421 C 0.7276(6) 1.1168(5) 0.7796(3) 0.0355(11) Uani 1 1 d . . .
H42A H 0.6471 1.1130 0.8031 0.09(2) Uiso 1 1 calc R . .
C422 C 0.8561(7) 1.1053(6) 0.8419(4) 0.0452(14) Uani 1 1 d . . .
H42B H 0.8284 1.0238 0.8506 0.059(6) Uiso 1 1 calc R . .
H42C H 0.8794 1.1628 0.8909 0.059(6) Uiso 1 1 calc R . .
H42D H 0.9427 1.1220 0.8240 0.059(6) Uiso 1 1 calc R . .
C423 C 0.7739(10) 1.2386(6) 0.7585(4) 0.061(2) Uani 1 1 d . . .
H42E H 0.6873 1.2493 0.7244 0.059(6) Uiso 1 1 calc R . .
H42F H 0.8468 1.2425 0.7312 0.059(6) Uiso 1 1 calc R . .
H42G H 0.8173 1.3022 0.8064 0.059(6) Uiso 1 1 calc R . .
C441 C 0.8003(10) 0.8243(8) 0.5783(5) 0.076(3) Uani 1 1 d D . .
H44A H 0.7233 0.7491 0.5426 0.09(2) Uiso 0.50 1 calc PR A 1
H44B H 0.7268 0.7756 0.5268 0.09(2) Uiso 0.50 1 calc PR A 2
C442 C 0.880(2) 0.7698(15) 0.6379(7) 0.047(4) Uani 0.50 1 d PD B 1
H44C H 0.9301 0.7248 0.6135 0.120(19) Uiso 0.50 1 calc PR B 1
H44D H 0.8087 0.7156 0.6568 0.120(19) Uiso 0.50 1 calc PR B 1
H44E H 0.9530 0.8336 0.6819 0.120(19) Uiso 0.50 1 calc PR B 1
C443 C 0.860(3) 0.881(3) 0.5186(12) 0.086(9) Uani 0.50 1 d PD B 1
H44F H 0.8683 0.9649 0.5270 0.120(19) Uiso 0.50 1 calc PR B 1
H44G H 0.7935 0.8380 0.4658 0.120(19) Uiso 0.50 1 calc PR B 1
H44H H 0.9580 0.8755 0.5242 0.120(19) Uiso 0.50 1 calc PR B 1
C444 C 0.831(4) 0.7231(18) 0.6126(12) 0.088(10) Uani 0.50 1 d PD B 2
H44I H 0.7699 0.6464 0.5757 0.120(19) Uiso 0.50 1 calc PR B 2
H44J H 0.8090 0.7239 0.6619 0.120(19) Uiso 0.50 1 calc PR B 2
H44K H 0.9358 0.7332 0.6224 0.120(19) Uiso 0.50 1 calc PR B 2
C445 C 0.9042(16) 0.9123(16) 0.5482(9) 0.047(5) Uani 0.50 1 d PD B 2
H44L H 0.9402 0.8686 0.5133 0.120(19) Uiso 0.50 1 calc PR B 2
H44M H 0.9879 0.9671 0.5924 0.120(19) Uiso 0.50 1 calc PR B 2
H44N H 0.8517 0.9583 0.5194 0.120(19) Uiso 0.50 1 calc PR B 2
C461 C 0.2921(7) 0.8282(5) 0.5507(3) 0.0413(13) Uani 1 1 d . . .
H46A H 0.2439 0.8790 0.5737 0.09(2) Uiso 1 1 calc R . .
C462 C 0.2215(10) 0.7026(8) 0.5583(5) 0.074(3) Uani 1 1 d . . .
H46B H 0.2333 0.7022 0.6135 0.059(6) Uiso 1 1 calc R . .
H46C H 0.2689 0.6508 0.5381 0.059(6) Uiso 1 1 calc R . .
H46D H 0.1163 0.6729 0.5282 0.059(6) Uiso 1 1 calc R . .
C463 C 0.2615(10) 0.8330(7) 0.4647(4) 0.0592(18) Uani 1 1 d . . .
H46E H 0.1553 0.8118 0.4396 0.059(6) Uiso 1 1 calc R . .
H46F H 0.2962 0.7761 0.4386 0.059(6) Uiso 1 1 calc R . .
H46G H 0.3135 0.9141 0.4606 0.059(6) Uiso 1 1 calc R . .
C621 C 0.4470(7) 0.8148(5) 1.0504(3) 0.0381(12) Uani 1 1 d . . .
H62A H 0.5371 0.8833 1.0794 0.082(7) Uiso 1 1 calc R . .
H62B H 0.4679 0.7627 1.0124 0.082(7) Uiso 1 1 calc R . .
H62C H 0.4123 0.7697 1.0871 0.082(7) Uiso 1 1 calc R . .
C641 C 0.2440(9) 1.1488(6) 1.0237(5) 0.0541(17) Uani 1 1 d . . .
H64A H 0.2347 1.1860 0.9786 0.082(7) Uiso 1 1 calc R . .
H64B H 0.3402 1.1930 1.0634 0.082(7) Uiso 1 1 calc R . .
H64C H 0.1654 1.1508 1.0459 0.082(7) Uiso 1 1 calc R . .
C661 C -0.0325(7) 0.7438(7) 0.8406(4) 0.0505(16) Uani 1 1 d . . .
H66A H 0.0026 0.7101 0.8007 0.082(7) Uiso 1 1 calc R . .
H66B H -0.0919 0.7902 0.8184 0.082(7) Uiso 1 1 calc R . .
H66C H -0.0929 0.6787 0.8581 0.082(7) 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 0.0033 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'
Tl Tl -2.8358 9.6688 '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
N3 Tl N1 48.68(13) . . ?
N2 N1 C11 116.8(4) . . ?
N2 N1 Tl 97.6(3) . . ?
C11 N1 Tl 143.1(3) . . ?
N1 N2 N3 110.1(4) . . ?
N2 N3 C31 116.5(4) . . ?
N2 N3 Tl 102.3(3) . . ?
C31 N3 Tl 139.8(3) . . ?
N1 C11 C12 114.9(4) . . ?
N1 C11 C16 125.5(4) . . ?
C12 C11 C16 119.4(4) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 C21 120.7(5) . . ?
C11 C12 C21 118.6(4) . . ?
C12 C13 C14 120.4(5) . . ?
C15 C14 C13 118.9(5) . . ?
C14 C15 C16 122.9(5) . . ?
C15 C16 C11 117.6(5) . . ?
C15 C16 C61 119.8(5) . . ?
C11 C16 C61 122.4(4) . . ?
C26 C21 C22 120.4(5) . . ?
C26 C21 C12 120.1(5) . . ?
C22 C21 C12 119.5(5) . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 C221 119.1(6) . . ?
C21 C22 C221 122.0(5) . . ?
C24 C23 C22 121.7(6) . . ?
C23 C24 C25 118.5(6) . . ?
C23 C24 C241 121.1(7) . . ?
C25 C24 C241 120.4(7) . . ?
C24 C25 C26 121.2(6) . . ?
C21 C26 C25 119.3(6) . . ?
C21 C26 C261 120.0(6) . . ?
C25 C26 C261 120.6(6) . . ?
N3 C31 C36 123.8(4) . . ?
N3 C31 C32 116.8(4) . . ?
C36 C31 C32 119.4(4) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 C41 121.0(4) . . ?
C31 C32 C41 120.6(4) . . ?
C34 C33 C32 122.2(5) . . ?
C33 C34 C35 118.6(5) . . ?
C36 C35 C34 121.3(5) . . ?
C35 C36 C31 120.2(5) . . ?
C46 C41 C42 120.2(5) . . ?
C46 C41 C32 120.0(5) . . ?
C42 C41 C32 119.7(4) . . ?
C41 C42 C43 118.0(5) . . ?
C41 C42 C421 121.1(4) . . ?
C43 C42 C421 120.9(5) . . ?
C44 C43 C42 121.8(6) . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 C441 119.6(7) . . ?
C43 C44 C441 121.8(7) . . ?
C44 C45 C46 122.4(6) . . ?
C45 C46 C41 119.0(6) . . ?
C45 C46 C461 119.3(5) . . ?
C41 C46 C461 121.8(5) . . ?
C66 C61 C62 120.2(5) . . ?
C66 C61 C16 120.7(5) . . ?
C62 C61 C16 119.1(4) . . ?
C63 C62 C61 118.9(5) . . ?
C63 C62 C621 120.1(5) . . ?
C61 C62 C621 121.1(5) . . ?
C64 C63 C62 121.9(5) . . ?
C65 C64 C63 118.3(5) . . ?
C65 C64 C641 120.1(6) . . ?
C63 C64 C641 121.6(6) . . ?
C64 C65 C66 122.1(5) . . ?
C61 C66 C65 118.5(5) . . ?
C61 C66 C661 120.6(5) . . ?
C65 C66 C661 120.9(5) . . ?
C42 C421 C423 110.2(5) . . ?
C42 C421 C422 113.7(5) . . ?
C423 C421 C422 110.4(5) . . ?
C442 C441 C445 112.6(13) . . ?
C442 C441 C443 125.0(15) . . ?
C445 C441 C443 22.6(11) . . ?
C442 C441 C444 24.6(12) . . ?
C445 C441 C444 125.1(17) . . ?
C443 C441 C444 127.4(18) . . ?
C442 C441 C44 111.3(9) . . ?
C445 C441 C44 112.5(10) . . ?
C443 C441 C44 116.4(13) . . ?
C444 C441 C44 116.2(12) . . ?
C462 C461 C46 111.6(6) . . ?
C462 C461 C463 110.3(6) . . ?
C46 C461 C463 112.9(6) . . ?
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
Tl N3 2.525(4) . ?
Tl N1 2.638(4) . ?
N1 N2 1.287(6) . ?
N1 C11 1.412(6) . ?
N2 N3 1.312(6) . ?
N3 C31 1.403(6) . ?
C11 C12 1.415(7) . ?
C11 C16 1.419(7) . ?
C12 C13 1.371(7) . ?
C12 C21 1.512(7) . ?
C13 C14 1.400(9) . ?
C14 C15 1.379(9) . ?
C15 C16 1.395(7) . ?
C16 C61 1.498(7) . ?
C21 C26 1.387(8) . ?
C21 C22 1.398(9) . ?
C22 C23 1.396(8) . ?
C22 C221 1.521(9) . ?
C23 C24 1.385(10) . ?
C24 C25 1.387(10) . ?
C24 C241 1.505(9) . ?
C25 C26 1.400(9) . ?
C26 C261 1.515(10) . ?
C31 C36 1.407(7) . ?
C31 C32 1.418(6) . ?
C32 C33 1.395(6) . ?
C32 C41 1.495(6) . ?
C33 C34 1.387(8) . ?
C34 C35 1.393(8) . ?
C35 C36 1.377(7) . ?
C41 C46 1.401(7) . ?
C41 C42 1.409(7) . ?
C42 C43 1.412(8) . ?
C42 C421 1.520(8) . ?
C43 C44 1.386(9) . ?
C44 C45 1.368(10) . ?
C44 C441 1.525(8) . ?
C45 C46 1.392(8) . ?
C46 C461 1.518(9) . ?
C61 C66 1.395(7) . ?
C61 C62 1.397(7) . ?
C62 C63 1.393(7) . ?
C62 C621 1.504(8) . ?
C63 C64 1.379(8) . ?
C64 C65 1.372(9) . ?
C64 C641 1.520(8) . ?
C65 C66 1.402(8) . ?
C66 C661 1.506(8) . ?
C421 C423 1.528(8) . ?
C421 C422 1.530(8) . ?
C441 C442 1.511(5) . ?
C441 C445 1.512(5) . ?
C441 C443 1.512(5) . ?
C441 C444 1.513(5) . ?
C461 C462 1.502(10) . ?
C461 C463 1.525(8) . ?
