#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:28:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014296.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_7014296
loop_
_publ_author_name
'Susana Alves'
'António Paulo'
'João D. G. Correia'
'Ângela Domingos'
'Isabel Santos'
_publ_section_title
;
 Coordination capabilities of pyrazolyl containing ligands towards the
 fac-[Re(CO)3]+ moiety
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4714
_journal_page_last               4719
_journal_paper_doi               10.1039/b207164a
_journal_year                    2002
_chemical_formula_moiety         '[Re(CO)3(k3-pz(CH2)2NH(CH2)2pz)]Br'
_chemical_formula_sum            'C17 H23 Br N5 O3 Re'
_chemical_formula_weight         611.51
_chemical_name_systematic
;
?
;
_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                114.52(2)
_cell_angle_beta                 92.647(15)
_cell_angle_gamma                95.593(12)
_cell_formula_units_Z            4
_cell_length_a                   8.6142(11)
_cell_length_b                   15.622(3)
_cell_length_c                   17.244(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      8.5
_cell_volume                     2091.6(8)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MolEN(Fair,1990)
_computing_molecular_graphics    ORTEP-3(Farrugia,1997)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick,1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  CAD4-Enraf-Nonius
_diffrn_measurement_method       ω/2\qscans
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8701
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.746
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   'empirical via \y-scan North et al(1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0458
_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)+(0.0321P)²+6.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                6060
_reflns_number_total             8410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207164a.txt
_cod_data_source_block           pzNHpz
_cod_original_cell_volume        2091.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014296
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
Re1 Re 0.37692(4) 0.23493(2) 0.03559(2) 0.03097(10) Uani 1 1 d . . .
Re2 Re -0.04808(4) 0.28198(2) 0.49474(2) 0.03167(10) Uani 1 1 d . . .
Br1 Br 0.74966(12) 0.33166(8) -0.10044(7) 0.0540(3) Uani 1 1 d . . .
Br2 Br 0.28019(13) 0.16048(8) 0.60999(7) 0.0583(3) Uani 1 1 d . . .
O1 O 0.3482(10) 0.1078(5) 0.1301(5) 0.077(3) Uani 1 1 d . . .
O2 O 0.5872(9) 0.0904(6) -0.0680(5) 0.077(2) Uani 1 1 d . . .
O3 O 0.6689(9) 0.3416(6) 0.1577(5) 0.077(2) Uani 1 1 d . . .
O4 O 0.0162(10) 0.4189(5) 0.4127(5) 0.071(2) Uani 1 1 d . . .
O5 O 0.2346(9) 0.1936(6) 0.4083(5) 0.070(2) Uani 1 1 d . . .
O6 O 0.1726(8) 0.4360(5) 0.6388(5) 0.0582(19) Uani 1 1 d . . .
N1 N 0.3895(8) 0.3177(5) -0.0440(4) 0.0355(17) Uani 1 1 d . . .
H1 H 0.4940 0.3332 -0.0444 0.043 Uiso 1 1 calc R . .
N2 N 0.2333(7) 0.3405(4) 0.1182(4) 0.0260(14) Uani 1 1 d . . .
N3 N 0.1675(8) 0.1598(5) -0.0526(4) 0.0345(17) Uani 1 1 d . . .
N4 N -0.0842(9) 0.1931(5) 0.5678(4) 0.0364(17) Uani 1 1 d . . .
H4 H 0.0145 0.1832 0.5800 0.044 Uiso 1 1 calc R . .
N5 N -0.2580(8) 0.3380(5) 0.5495(4) 0.0346(17) Uani 1 1 d . . .
N6 N -0.2113(9) 0.1706(5) 0.3906(5) 0.0386(18) Uani 1 1 d . . .
N21 N 0.1367(7) 0.3882(5) 0.0901(4) 0.0289(15) Uani 1 1 d . . .
N31 N 0.1714(8) 0.1300(5) -0.1392(4) 0.0345(16) Uani 1 1 d . . .
N51 N -0.2853(8) 0.3552(5) 0.6332(4) 0.0354(17) Uani 1 1 d . . .
N61 N -0.3263(9) 0.1123(5) 0.4019(5) 0.0381(17) Uani 1 1 d . . .
C1 C 0.3572(11) 0.1570(6) 0.0954(6) 0.044(2) Uani 1 1 d . . .
C2 C 0.5048(11) 0.1468(7) -0.0313(6) 0.045(2) Uani 1 1 d . . .
C3 C 0.5619(11) 0.3041(7) 0.1118(6) 0.044(2) Uani 1 1 d . . .
C4 C -0.0126(12) 0.3660(7) 0.4405(6) 0.046(2) Uani 1 1 d . . .
C5 C 0.1284(12) 0.2253(7) 0.4423(6) 0.046(2) Uani 1 1 d . . .
C6 C 0.0884(11) 0.3762(7) 0.5846(6) 0.039(2) Uani 1 1 d . . .
C7 C 0.1560(10) 0.3977(7) 0.0106(5) 0.037(2) Uani 1 1 d . . .
H7A H 0.1090 0.4524 0.0125 0.045 Uiso 1 1 calc R . .
H7B H 0.1016 0.3420 -0.0368 0.045 Uiso 1 1 calc R . .
C8 C 0.3296(10) 0.4094(6) -0.0045(6) 0.036(2) Uani 1 1 d . . .
H8A H 0.3420 0.4421 -0.0414 0.043 Uiso 1 1 calc R . .
H8B H 0.3906 0.4482 0.0497 0.043 Uiso 1 1 calc R . .
C9 C 0.3293(11) 0.2704(6) -0.1364(5) 0.043(2) Uani 1 1 d . . .
H9A H 0.4030 0.2897 -0.1688 0.051 Uiso 1 1 calc R . .
H9B H 0.2308 0.2928 -0.1435 0.051 Uiso 1 1 calc R . .
C10 C 0.3035(10) 0.1630(7) -0.1742(6) 0.043(2) Uani 1 1 d . . .
H10A H 0.2831 0.1378 -0.2359 0.052 Uiso 1 1 calc R . .
H10B H 0.3974 0.1398 -0.1614 0.052 Uiso 1 1 calc R . .
C11 C -0.1646(10) 0.0973(6) 0.5163(5) 0.038(2) Uani 1 1 d . . .
H11A H -0.1717 0.0624 0.5515 0.046 Uiso 1 1 calc R . .
H11B H -0.1033 0.0646 0.4695 0.046 Uiso 1 1 calc R . .
C12 C -0.3267(12) 0.0981(7) 0.4803(6) 0.049(2) Uani 1 1 d . . .
H12A H -0.3896 0.0383 0.4685 0.059 Uiso 1 1 calc R . .
H12B H -0.3751 0.1483 0.5228 0.059 Uiso 1 1 calc R . .
C13 C -0.1474(13) 0.2335(7) 0.6533(6) 0.053(3) Uani 1 1 d . . .
H13A H -0.0755 0.2264 0.6946 0.063 Uiso 1 1 calc R . .
H13B H -0.2464 0.1960 0.6497 0.063 Uiso 1 1 calc R . .
C14 C -0.1733(11) 0.3361(7) 0.6869(5) 0.041(2) Uani 1 1 d . . .
H14A H -0.2093 0.3555 0.7435 0.049 Uiso 1 1 calc R . .
H14B H -0.0740 0.3743 0.6926 0.049 Uiso 1 1 calc R . .
C21 C 0.0426(9) 0.4338(6) 0.1498(5) 0.0320(19) Uani 1 1 d . . .
C22 C 0.0773(10) 0.4154(6) 0.2188(6) 0.039(2) Uani 1 1 d . . .
H22 H 0.0303 0.4368 0.2698 0.047 Uiso 1 1 calc R . .
C23 C 0.1964(10) 0.3585(6) 0.1978(5) 0.035(2) Uani 1 1 d . . .
C24 C -0.0740(10) 0.4912(6) 0.1347(6) 0.042(2) Uani 1 1 d . . .
H24A H -0.0691 0.4883 0.0781 0.062 Uiso 1 1 calc R . .
H24B H -0.0505 0.5560 0.1761 0.062 Uiso 1 1 calc R . .
H24C H -0.1773 0.4663 0.1400 0.062 Uiso 1 1 calc R . .
C25 C 0.2803(13) 0.3260(8) 0.2568(6) 0.057(3) Uani 1 1 d . . .
H25A H 0.3579 0.2876 0.2274 0.085 Uiso 1 1 calc R . .
H25B H 0.2063 0.2895 0.2748 0.085 Uiso 1 1 calc R . .
H25C H 0.3303 0.3802 0.3061 0.085 Uiso 1 1 calc R . .
C31 C 0.0380(10) 0.0766(6) -0.1813(6) 0.039(2) Uani 1 1 d . . .
C32 C -0.0568(11) 0.0694(7) -0.1215(7) 0.047(2) Uani 1 1 d . . .
H32 H -0.1564 0.0357 -0.1321 0.057 Uiso 1 1 calc R . .
C33 C 0.0270(10) 0.1228(6) -0.0421(6) 0.038(2) Uani 1 1 d . . .
C34 C 0.0087(11) 0.0334(7) -0.2764(6) 0.052(3) Uani 1 1 d . . .
H34A H 0.0975 0.0520 -0.3002 0.078 Uiso 1 1 calc R . .
H34B H -0.0828 0.0548 -0.2928 0.078 Uiso 1 1 calc R . .
H34C H -0.0074 -0.0345 -0.2977 0.078 Uiso 1 1 calc R . .
C35 C -0.0278(11) 0.1412(8) 0.0432(6) 0.056(3) Uani 1 1 d . . .
H35A H 0.0533 0.1806 0.0872 0.084 Uiso 1 1 calc R . .
H35B H -0.0523 0.0821 0.0474 0.084 Uiso 1 1 calc R . .
H35C H -0.1197 0.1729 0.0501 0.084 Uiso 1 1 calc R . .
C51 C -0.4177(10) 0.3957(7) 0.6534(6) 0.042(2) Uani 1 1 d . . .
C52 C -0.4784(11) 0.4026(7) 0.5836(6) 0.049(3) Uani 1 1 d . . .
H52 H -0.5710 0.4267 0.5785 0.059 Uiso 1 1 calc R . .
C53 C -0.3787(11) 0.3675(7) 0.5210(6) 0.045(2) Uani 1 1 d . . .
C54 C -0.4772(11) 0.4204(8) 0.7398(7) 0.059(3) Uani 1 1 d . . .
H54A H -0.4048 0.4059 0.7752 0.089 Uiso 1 1 calc R . .
H54B H -0.5776 0.3842 0.7330 0.089 Uiso 1 1 calc R . .
H54C H -0.4874 0.4868 0.7662 0.089 Uiso 1 1 calc R . .
C55 C -0.3973(14) 0.3613(9) 0.4316(7) 0.068(3) Uani 1 1 d . . .
H55A H -0.3115 0.3334 0.4012 0.101 Uiso 1 1 calc R . .
H55B H -0.3983 0.4238 0.4342 0.101 Uiso 1 1 calc R . .
H55C H -0.4941 0.3228 0.4025 0.101 Uiso 1 1 calc R . .
C61 C -0.4223(12) 0.0631(7) 0.3295(7) 0.049(3) Uani 1 1 d . . .
C62 C -0.3667(13) 0.0884(7) 0.2691(6) 0.052(3) Uani 1 1 d . . .
H62 H -0.4089 0.0655 0.2125 0.063 Uiso 1 1 calc R . .
C63 C -0.2366(13) 0.1542(7) 0.3063(6) 0.049(3) Uani 1 1 d . . .
C64 C -0.5585(11) -0.0075(8) 0.3258(8) 0.065(3) Uani 1 1 d . . .
H64A H -0.5633 -0.0083 0.3810 0.098 Uiso 1 1 calc R . .
H64B H -0.5446 -0.0695 0.2842 0.098 Uiso 1 1 calc R . .
H64C H -0.6542 0.0105 0.3099 0.098 Uiso 1 1 calc R . .
C65 C -0.1358(15) 0.2019(9) 0.2639(7) 0.076(4) Uani 1 1 d . . .
H65A H -0.0526 0.2445 0.3046 0.115 Uiso 1 1 calc R . .
H65B H -0.1977 0.2370 0.2429 0.115 Uiso 1 1 calc R . .
H65C H -0.0921 0.1550 0.2171 0.115 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'
Br Br -0.2901 2.4595 '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'
Re Re -1.0185 7.2310 '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
C2 Re1 C1 84.4(4) . . ?
C2 Re1 C3 87.9(4) . . ?
C1 Re1 C3 88.2(4) . . ?
C2 Re1 N3 92.5(3) . . ?
C1 Re1 N3 93.6(3) . . ?
C3 Re1 N3 178.2(3) . . ?
C2 Re1 N2 177.9(3) . . ?
C1 Re1 N2 95.0(3) . . ?
C3 Re1 N2 90.1(3) . . ?
N3 Re1 N2 89.5(2) . . ?
C2 Re1 N1 93.9(4) . . ?
C1 Re1 N1 175.5(3) . . ?
C3 Re1 N1 95.9(3) . . ?
N3 Re1 N1 82.3(3) . . ?
N2 Re1 N1 86.9(2) . . ?
C6 Re2 C5 89.6(4) . . ?
C6 Re2 C4 83.6(4) . . ?
C5 Re2 C4 86.7(4) . . ?
C6 Re2 N5 93.9(3) . . ?
C5 Re2 N5 176.4(4) . . ?
C4 Re2 N5 94.8(3) . . ?
C6 Re2 N6 178.9(3) . . ?
C5 Re2 N6 91.1(4) . . ?
C4 Re2 N6 97.3(4) . . ?
N5 Re2 N6 85.4(3) . . ?
C6 Re2 N4 92.4(3) . . ?
C5 Re2 N4 94.9(3) . . ?
C4 Re2 N4 175.6(3) . . ?
N5 Re2 N4 83.8(2) . . ?
N6 Re2 N4 86.8(3) . . ?
C8 N1 C9 108.8(7) . . ?
C8 N1 Re1 113.8(5) . . ?
C9 N1 Re1 119.7(5) . . ?
C23 N2 N21 104.7(6) . . ?
C23 N2 Re1 129.6(5) . . ?
N21 N2 Re1 124.5(5) . . ?
C33 N3 N31 105.8(7) . . ?
C33 N3 Re1 132.9(6) . . ?
N31 N3 Re1 120.8(5) . . ?
C11 N4 C13 109.8(7) . . ?
C11 N4 Re2 114.0(5) . . ?
C13 N4 Re2 119.9(5) . . ?
C53 N5 N51 104.4(7) . . ?
C53 N5 Re2 133.6(6) . . ?
N51 N5 Re2 121.9(5) . . ?
N61 N6 C63 104.7(8) . . ?
N61 N6 Re2 125.1(5) . . ?
C63 N6 Re2 129.6(7) . . ?
C21 N21 N2 111.4(6) . . ?
C21 N21 C7 126.3(7) . . ?
N2 N21 C7 121.6(6) . . ?
C31 N31 N3 110.8(7) . . ?
C31 N31 C10 127.9(8) . . ?
N3 N31 C10 121.0(7) . . ?
C51 N51 N5 110.3(7) . . ?
C51 N51 C14 129.1(7) . . ?
N5 N51 C14 120.5(6) . . ?
C61 N61 N6 111.5(8) . . ?
C61 N61 C12 126.3(8) . . ?
N6 N61 C12 121.7(7) . . ?
O1 C1 Re1 177.9(9) . . ?
O2 C2 Re1 175.0(9) . . ?
O3 C3 Re1 177.0(9) . . ?
O4 C4 Re2 175.4(10) . . ?
O5 C5 Re2 176.6(8) . . ?
O6 C6 Re2 177.9(8) . . ?
N21 C7 C8 111.7(7) . . ?
N1 C8 C7 111.8(7) . . ?
N1 C9 C10 114.9(7) . . ?
N31 C10 C9 110.7(7) . . ?
N4 C11 C12 112.4(7) . . ?
N61 C12 C11 112.6(8) . . ?
N4 C13 C14 115.9(8) . . ?
N51 C14 C13 113.8(8) . . ?
N21 C21 C22 107.0(7) . . ?
N21 C21 C24 121.8(7) . . ?
C22 C21 C24 131.2(8) . . ?
C21 C22 C23 106.3(8) . . ?
N2 C23 C22 110.5(7) . . ?
N2 C23 C25 124.1(8) . . ?
C22 C23 C25 125.3(8) . . ?
N31 C31 C32 107.6(8) . . ?
N31 C31 C34 123.0(8) . . ?
C32 C31 C34 129.4(9) . . ?
C31 C32 C33 106.0(8) . . ?
N3 C33 C32 109.8(8) . . ?
N3 C33 C35 123.3(8) . . ?
C32 C33 C35 126.8(8) . . ?
C52 C51 N51 107.2(8) . . ?
C52 C51 C54 131.1(9) . . ?
N51 C51 C54 121.6(8) . . ?
C51 C52 C53 107.4(8) . . ?
N5 C53 C52 110.7(8) . . ?
N5 C53 C55 122.5(9) . . ?
C52 C53 C55 126.8(9) . . ?
N61 C61 C62 106.9(9) . . ?
N61 C61 C64 121.3(10) . . ?
C62 C61 C64 131.8(10) . . ?
C61 C62 C63 107.7(9) . . ?
N6 C63 C62 109.3(9) . . ?
N6 C63 C65 123.9(9) . . ?
C62 C63 C65 126.8(9) . . ?
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
Re1 C2 1.880(9) . ?
Re1 C1 1.896(10) . ?
Re1 C3 1.931(10) . ?
Re1 N3 2.190(7) . ?
Re1 N2 2.211(6) . ?
Re1 N1 2.242(7) . ?
Re2 C6 1.885(10) . ?
Re2 C5 1.908(10) . ?
Re2 C4 1.913(9) . ?
Re2 N5 2.170(7) . ?
Re2 N6 2.219(7) . ?
Re2 N4 2.240(7) . ?
O1 C1 1.151(11) . ?
O2 C2 1.175(11) . ?
O3 C3 1.123(11) . ?
O4 C4 1.129(10) . ?
O5 C5 1.149(11) . ?
O6 C6 1.163(11) . ?
N1 C8 1.467(10) . ?
N1 C9 1.492(10) . ?
N2 C23 1.343(10) . ?
N2 N21 1.366(8) . ?
N3 C33 1.343(10) . ?
N3 N31 1.371(9) . ?
N4 C11 1.464(11) . ?
N4 C13 1.496(11) . ?
N5 C53 1.330(11) . ?
N5 N51 1.389(9) . ?
N6 N61 1.355(10) . ?
N6 C63 1.370(11) . ?
N21 C21 1.344(10) . ?
N21 C7 1.455(10) . ?
N31 C31 1.333(10) . ?
N31 C10 1.460(11) . ?
N51 C51 1.347(10) . ?
N51 C14 1.442(10) . ?
N61 C61 1.348(12) . ?
N61 C12 1.458(11) . ?
C7 C8 1.536(11) . ?
C9 C10 1.515(13) . ?
C11 C12 1.505(13) . ?
C13 C14 1.506(12) . ?
C21 C22 1.361(11) . ?
C21 C24 1.492(11) . ?
C22 C23 1.386(11) . ?
C23 C25 1.499(11) . ?
C31 C32 1.378(13) . ?
C31 C34 1.490(12) . ?
C32 C33 1.392(13) . ?
C33 C35 1.486(12) . ?
C51 C52 1.339(12) . ?
C51 C54 1.504(12) . ?
C52 C53 1.375(13) . ?
C53 C55 1.504(13) . ?
C61 C62 1.349(14) . ?
C61 C64 1.509(14) . ?
C62 C63 1.372(14) . ?
C63 C65 1.493(14) . ?
