#------------------------------------------------------------------------------
#$Date: 2017-09-25 02:10:39 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/45/7004590.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_7004590
loop_
_publ_author_name
'Galardon, Erwan'
'Selkti, Mohamed'
'Roussel, Pascal'
'Tomas, Alain'
'Artaud, Isabelle'
_publ_section_title
;
 Synthesis and characterization of mononuclear hydroxamato and
 hydroximato complexes of iron(iii) based on the
 tris-(2-pyridylmethyl)amine ligand
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6415
_journal_page_last               6420
_journal_paper_doi               10.1039/b808967a
_journal_year                    2008
_chemical_formula_sum            'C49 H43 B Fe N5 O2.5'
_chemical_formula_weight         808.6
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.54(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.052(2)
_cell_length_b                   11.580(2)
_cell_length_c                   27.714(4)
_cell_measurement_reflns_used    69025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      1.91
_cell_volume                     4142.3(12)
_computing_molecular_graphics    'Ortep (C.K.Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       φ
_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  0.1332
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69025
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+10.1904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                3129
_reflns_number_total             4346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808967a.txt
_cod_data_source_block           complex2b
_cod_original_cell_volume        4142.2(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.83661(9) 0.53412(9) 0.07187(4) 0.0563(4) Uani 1 1 d . . .
O1 O 0.8739(4) 0.4846(4) 0.01523(17) 0.0634(14) Uani 1 1 d . . .
O2 O 0.7866(4) 0.3806(4) 0.07677(18) 0.0546(13) Uani 1 1 d . . .
N1 N 0.9667(6) 0.5029(5) 0.1157(2) 0.0573(17) Uani 1 1 d . . .
N2 N 0.8852(4) 0.6922(5) 0.0682(2) 0.0459(15) Uani 1 1 d . . .
N3 N 0.6981(5) 0.5831(6) 0.0434(3) 0.0693(19) Uani 1 1 d . . .
N4 N 0.7886(5) 0.5841(5) 0.1338(2) 0.0601(17) Uani 1 1 d . . .
N5 N 0.8372(5) 0.3722(5) 0.0013(2) 0.0644(18) Uani 1 1 d . . .
C1 C 1.0607(8) 0.4950(6) 0.1033(4) 0.075(3) Uani 1 1 d . . .
H1 H 1.0690 0.5039 0.0708 0.090 Uiso 1 1 calc R . .
C2 C 1.1464(9) 0.4738(8) 0.1376(5) 0.105(4) Uani 1 1 d . . .
H2 H 1.2116 0.4681 0.1281 0.126 Uiso 1 1 calc R . .
C3 C 1.1350(11) 0.4612(8) 0.1852(5) 0.108(4) Uani 1 1 d . . .
H3 H 1.1921 0.4441 0.2084 0.129 Uiso 1 1 calc R . .
C4 C 1.0381(12) 0.4740(8) 0.1993(4) 0.095(3) Uani 1 1 d . . .
H4 H 1.0287 0.4684 0.2318 0.114 Uiso 1 1 calc R . .
C5 C 0.9556(9) 0.4955(6) 0.1625(4) 0.071(2) Uani 1 1 d . . .
C6 C 0.8478(8) 0.5095(7) 0.1724(3) 0.082(3) Uani 1 1 d . . .
H6A H 0.8482 0.5447 0.2042 0.099 Uiso 1 1 calc R . .
H6B H 0.8148 0.4345 0.1726 0.099 Uiso 1 1 calc R . .
C7 C 0.8118(7) 0.7094(6) 0.1427(3) 0.076(3) Uani 1 1 d . . .
H7A H 0.7475 0.7506 0.1439 0.091 Uiso 1 1 calc R . .
H7B H 0.8548 0.7182 0.1742 0.091 Uiso 1 1 calc R . .
C8 C 0.8657(6) 0.7615(6) 0.1045(3) 0.056(2) Uani 1 1 d . . .
C9 C 0.8981(7) 0.8763(7) 0.1064(3) 0.070(2) Uani 1 1 d . . .
H9 H 0.8836 0.9247 0.1313 0.084 Uiso 1 1 calc R . .
C10 C 0.9515(8) 0.9162(8) 0.0712(3) 0.087(3) Uani 1 1 d . . .
H10 H 0.9733 0.9927 0.0720 0.105 Uiso 1 1 calc R . .
C11 C 0.9736(7) 0.8451(8) 0.0345(3) 0.086(3) Uani 1 1 d . . .
H11 H 1.0111 0.8715 0.0107 0.103 Uiso 1 1 calc R . .
C12 C 0.9377(6) 0.7321(7) 0.0342(3) 0.062(2) Uani 1 1 d . . .
H12 H 0.9510 0.6828 0.0094 0.075 Uiso 1 1 calc R . .
C13 C 0.6782(8) 0.5601(8) 0.1273(3) 0.084(3) Uani 1 1 d . . .
H13A H 0.6455 0.6032 0.1509 0.101 Uiso 1 1 calc R . .
H13B H 0.6663 0.4784 0.1319 0.101 Uiso 1 1 calc R . .
C14 C 0.6335(8) 0.5958(7) 0.0763(4) 0.082(3) Uani 1 1 d . . .
C15 C 0.5339(11) 0.6354(10) 0.0642(6) 0.120(4) Uani 1 1 d . . .
H15 H 0.4901 0.6426 0.0876 0.144 Uiso 1 1 calc R . .
C16 C 0.5011(11) 0.6641(11) 0.0163(7) 0.137(5) Uani 1 1 d . . .
H16 H 0.4351 0.6943 0.0072 0.165 Uiso 1 1 calc R . .
C17 C 0.5636(11) 0.6489(10) -0.0176(5) 0.118(4) Uani 1 1 d . . .
H17 H 0.5394 0.6639 -0.0503 0.141 Uiso 1 1 calc R . .
C18 C 0.6656(9) 0.6103(8) -0.0035(4) 0.090(3) Uani 1 1 d . . .
H18 H 0.7105 0.6036 -0.0264 0.109 Uiso 1 1 calc R . .
C19 C 0.7953(6) 0.3267(6) 0.0362(3) 0.052(2) Uani 1 1 d . . .
C20 C 0.7516(6) 0.2075(7) 0.0312(3) 0.061(2) Uani 1 1 d . . .
C21 C 0.7530(7) 0.1451(8) -0.0115(3) 0.085(3) Uani 1 1 d . . .
H21 H 0.7820 0.1770 -0.0371 0.102 Uiso 1 1 calc R . .
C22 C 0.7100(9) 0.0330(9) -0.0156(4) 0.110(4) Uani 1 1 d . . .
H22 H 0.7114 -0.0104 -0.0438 0.132 Uiso 1 1 calc R . .
C23 C 0.6661(10) -0.0107(9) 0.0224(5) 0.123(4) Uani 1 1 d . . .
H23 H 0.6362 -0.0838 0.0194 0.148 Uiso 1 1 calc R . .
C24 C 0.6649(9) 0.0483(9) 0.0640(4) 0.108(4) Uani 1 1 d . . .
H24 H 0.6348 0.0165 0.0893 0.129 Uiso 1 1 calc R . .
C25 C 0.7096(7) 0.1584(7) 0.0688(3) 0.077(3) Uani 1 1 d . . .
H25 H 0.7109 0.1988 0.0979 0.093 Uiso 1 1 calc R . .
B1 B 0.9992(7) 0.1062(7) 0.2359(3) 0.053(2) Uani 1 1 d . . .
C26 C 1.0444(6) 0.1328(6) 0.1844(3) 0.0501(19) Uani 1 1 d . . .
C27 C 1.1443(7) 0.1016(7) 0.1780(3) 0.065(2) Uani 1 1 d . . .
H27 H 1.1853 0.0630 0.2033 0.078 Uiso 1 1 calc R . .
C28 C 1.1861(7) 0.1251(7) 0.1358(3) 0.069(2) Uani 1 1 d . . .
H28 H 1.2538 0.1034 0.1335 0.083 Uiso 1 1 calc R . .
C29 C 1.1274(7) 0.1805(7) 0.0974(3) 0.064(2) Uani 1 1 d . . .
H29 H 1.1548 0.1974 0.0691 0.077 Uiso 1 1 calc R . .
C30 C 1.0274(7) 0.2103(6) 0.1017(3) 0.059(2) Uani 1 1 d . . .
H30 H 0.9857 0.2460 0.0759 0.070 Uiso 1 1 calc R . .
C31 C 0.9886(6) 0.1875(6) 0.1443(3) 0.055(2) Uani 1 1 d . . .
H31 H 0.9209 0.2100 0.1463 0.066 Uiso 1 1 calc R . .
C32 C 1.0395(6) -0.0211(7) 0.2580(3) 0.060(2) Uani 1 1 d . . .
C33 C 1.0558(6) -0.0454(8) 0.3067(3) 0.078(3) Uani 1 1 d . . .
H33 H 1.0509 0.0141 0.3287 0.094 Uiso 1 1 calc R . .
C34 C 1.0802(8) -0.1586(12) 0.3249(4) 0.114(4) Uani 1 1 d . . .
H34 H 1.0881 -0.1732 0.3583 0.137 Uiso 1 1 calc R . .
C35 C 1.0918(8) -0.2456(10) 0.2927(6) 0.109(4) Uani 1 1 d . . .
H35 H 1.1110 -0.3190 0.3043 0.131 Uiso 1 1 calc R . .
C36 C 1.0757(7) -0.2256(9) 0.2446(5) 0.100(3) Uani 1 1 d . . .
H36 H 1.0802 -0.2857 0.2227 0.120 Uiso 1 1 calc R . .
C37 C 1.0520(6) -0.1137(7) 0.2275(3) 0.076(3) Uani 1 1 d . . .
H37 H 1.0442 -0.1006 0.1940 0.091 Uiso 1 1 calc R . .
C38 C 0.8734(6) 0.1059(6) 0.2261(2) 0.0501(19) Uani 1 1 d . . .
C39 C 0.8135(7) 0.2073(6) 0.2196(3) 0.060(2) Uani 1 1 d . . .
H39 H 0.8476 0.2778 0.2244 0.072 Uiso 1 1 calc R . .
C40 C 0.7077(7) 0.2087(8) 0.2067(3) 0.071(2) Uani 1 1 d . . .
H40 H 0.6726 0.2787 0.2031 0.085 Uiso 1 1 calc R . .
C41 C 0.6533(7) 0.1060(9) 0.1990(3) 0.069(2) Uani 1 1 d . . .
H41 H 0.5819 0.1058 0.1897 0.083 Uiso 1 1 calc R . .
C42 C 0.7087(7) 0.0034(7) 0.2057(3) 0.067(2) Uani 1 1 d . . .
H42 H 0.6740 -0.0667 0.2011 0.080 Uiso 1 1 calc R . .
C43 C 0.8148(7) 0.0046(6) 0.2191(3) 0.055(2) Uani 1 1 d . . .
H43 H 0.8491 -0.0658 0.2236 0.066 Uiso 1 1 calc R . .
C44 C 1.0451(6) 0.2061(6) 0.2767(3) 0.055(2) Uani 1 1 d . . .
C45 C 0.9886(7) 0.2588(7) 0.3084(3) 0.068(2) Uani 1 1 d . . .
H45 H 0.9183 0.2422 0.3058 0.081 Uiso 1 1 calc R . .
C46 C 1.0316(9) 0.3364(7) 0.3446(3) 0.081(3) Uani 1 1 d . . .
H46 H 0.9896 0.3691 0.3652 0.097 Uiso 1 1 calc R . .
C47 C 1.1323(10) 0.3644(8) 0.3498(4) 0.094(3) Uani 1 1 d . . .
H47 H 1.1606 0.4162 0.3738 0.113 Uiso 1 1 calc R . .
C48 C 1.1919(8) 0.3152(10) 0.3193(4) 0.114(4) Uani 1 1 d . . .
H48 H 1.2621 0.3328 0.3225 0.137 Uiso 1 1 calc R . .
C49 C 1.1486(8) 0.2384(8) 0.2832(3) 0.085(3) Uani 1 1 d . . .
H49 H 1.1912 0.2074 0.2624 0.102 Uiso 1 1 calc R . .
OW1 O 0.6939(15) 0.3971(17) -0.0883(7) 0.173(7) Uiso 0.50 1 d P . .
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
O1 Fe1 O2 84.6(2) . . ?
O1 Fe1 N2 97.0(2) . . ?
O2 Fe1 N2 178.4(2) . . ?
O1 Fe1 N3 95.4(3) . . ?
O2 Fe1 N3 89.6(2) . . ?
N2 Fe1 N3 89.7(2) . . ?
O1 Fe1 N1 99.1(3) . . ?
O2 Fe1 N1 93.3(2) . . ?
N2 Fe1 N1 87.0(2) . . ?
N3 Fe1 N1 165.4(3) . . ?
O1 Fe1 N4 177.0(3) . . ?
O2 Fe1 N4 93.1(2) . . ?
N2 Fe1 N4 85.3(2) . . ?
N3 Fe1 N4 82.7(3) . . ?
N1 Fe1 N4 82.8(3) . . ?
N5 O1 Fe1 113.8(4) . . ?
C19 O2 Fe1 108.1(4) . . ?
C1 N1 C5 119.1(8) . . ?
C1 N1 Fe1 126.9(7) . . ?
C5 N1 Fe1 113.9(6) . . ?
C12 N2 C8 119.9(6) . . ?
C12 N2 Fe1 124.8(5) . . ?
C8 N2 Fe1 115.2(5) . . ?
C14 N3 C18 119.5(9) . . ?
C14 N3 Fe1 113.4(7) . . ?
C18 N3 Fe1 127.0(7) . . ?
C13 N4 C7 112.3(6) . . ?
C13 N4 C6 112.1(7) . . ?
C7 N4 C6 111.8(6) . . ?
C13 N4 Fe1 105.6(5) . . ?
C7 N4 Fe1 109.9(4) . . ?
C6 N4 Fe1 104.6(5) . . ?
C19 N5 O1 109.4(5) . . ?
N1 C1 C2 121.5(10) . . ?
C3 C2 C1 119.7(12) . . ?
C2 C3 C4 119.9(11) . . ?
C3 C4 C5 116.9(11) . . ?
N1 C5 C4 122.8(10) . . ?
N1 C5 C6 114.7(8) . . ?
C4 C5 C6 122.5(10) . . ?
C5 C6 N4 109.6(7) . . ?
C8 C7 N4 112.5(6) . . ?
N2 C8 C9 120.7(7) . . ?
N2 C8 C7 117.0(7) . . ?
C9 C8 C7 122.2(7) . . ?
C10 C9 C8 118.7(8) . . ?
C9 C10 C11 120.9(8) . . ?
C10 C11 C12 117.5(8) . . ?
N2 C12 C11 122.2(7) . . ?
N4 C13 C14 107.6(7) . . ?
N3 C14 C15 122.7(11) . . ?
N3 C14 C13 114.4(9) . . ?
C15 C14 C13 122.8(11) . . ?
C16 C15 C14 117.7(12) . . ?
C17 C16 C15 120.6(13) . . ?
C16 C17 C18 119.7(12) . . ?
N3 C18 C17 119.7(10) . . ?
N5 C19 O2 123.4(7) . . ?
N5 C19 C20 120.3(7) . . ?
O2 C19 C20 116.2(7) . . ?
C25 C20 C21 119.3(8) . . ?
C25 C20 C19 120.2(7) . . ?
C21 C20 C19 120.5(8) . . ?
C20 C21 C22 119.6(9) . . ?
C23 C22 C21 118.9(9) . . ?
C24 C23 C22 122.2(10) . . ?
C23 C24 C25 119.2(10) . . ?
C20 C25 C24 120.9(8) . . ?
C38 B1 C26 109.8(6) . . ?
C38 B1 C32 108.5(6) . . ?
C26 B1 C32 110.7(6) . . ?
C38 B1 C44 111.6(6) . . ?
C26 B1 C44 108.5(6) . . ?
C32 B1 C44 107.7(6) . . ?
C27 C26 C31 114.1(7) . . ?
C27 C26 B1 121.6(7) . . ?
C31 C26 B1 124.3(7) . . ?
C26 C27 C28 123.2(7) . . ?
C29 C28 C27 120.0(8) . . ?
C30 C29 C28 118.6(8) . . ?
C29 C30 C31 120.1(7) . . ?
C30 C31 C26 123.9(7) . . ?
C33 C32 C37 115.3(7) . . ?
C33 C32 B1 123.1(7) . . ?
C37 C32 B1 121.4(7) . . ?
C32 C33 C34 122.4(9) . . ?
C35 C34 C33 119.0(10) . . ?
C36 C35 C34 120.4(11) . . ?
C35 C36 C37 119.5(11) . . ?
C32 C37 C36 123.2(9) . . ?
C43 C38 C39 113.6(7) . . ?
C43 C38 B1 122.9(7) . . ?
C39 C38 B1 123.3(7) . . ?
C40 C39 C38 124.1(7) . . ?
C39 C40 C41 120.2(8) . . ?
C40 C41 C42 118.0(8) . . ?
C43 C42 C41 120.6(7) . . ?
C42 C43 C38 123.5(7) . . ?
C45 C44 C49 113.7(7) . . ?
C45 C44 B1 124.8(7) . . ?
C49 C44 B1 121.4(7) . . ?
C44 C45 C46 123.2(8) . . ?
C47 C46 C45 121.0(9) . . ?
C46 C47 C48 118.3(9) . . ?
C47 C48 C49 120.4(10) . . ?
C44 C49 C48 123.3(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
Fe1 O1 1.804(5) . ?
Fe1 O2 1.905(4) . ?
Fe1 N2 1.944(5) . ?
Fe1 N3 1.946(7) . ?
Fe1 N1 1.968(7) . ?
Fe1 N4 1.999(6) . ?
O1 N5 1.421(7) . ?
O2 C19 1.306(8) . ?
N1 C1 1.325(10) . ?
N1 C5 1.330(10) . ?
N2 C12 1.328(9) . ?
N2 C8 1.339(8) . ?
N3 C14 1.338(11) . ?
N3 C18 1.343(11) . ?
N4 C13 1.452(10) . ?
N4 C7 1.495(9) . ?
N4 C6 1.497(10) . ?
N5 C19 1.291(9) . ?
C1 C2 1.377(12) . ?
C2 C3 1.359(14) . ?
C3 C4 1.385(14) . ?
C4 C5 1.391(13) . ?
C5 C6 1.481(12) . ?
C7 C8 1.485(10) . ?
C8 C9 1.393(10) . ?
C9 C10 1.362(11) . ?
C10 C11 1.372(11) . ?
C11 C12 1.389(11) . ?
C13 C14 1.505(12) . ?
C14 C15 1.373(14) . ?
C15 C16 1.374(16) . ?
C16 C17 1.344(16) . ?
C17 C18 1.404(14) . ?
C19 C20 1.493(10) . ?
C20 C25 1.371(10) . ?
C20 C21 1.387(10) . ?
C21 C22 1.413(12) . ?
C22 C23 1.370(13) . ?
C23 C24 1.342(13) . ?
C24 C25 1.400(12) . ?
B1 C38 1.624(11) . ?
B1 C26 1.652(11) . ?
B1 C32 1.652(11) . ?
B1 C44 1.666(11) . ?
C26 C27 1.390(10) . ?
C26 C31 1.388(9) . ?
C27 C28 1.390(10) . ?
C28 C29 1.373(10) . ?
C29 C30 1.372(10) . ?
C30 C31 1.377(9) . ?
C32 C33 1.362(10) . ?
C32 C37 1.392(11) . ?
C33 C34 1.424(13) . ?
C34 C35 1.370(15) . ?
C35 C36 1.339(14) . ?
C36 C37 1.398(12) . ?
C38 C43 1.399(10) . ?
C38 C39 1.407(10) . ?
C39 C40 1.374(10) . ?
C40 C41 1.385(11) . ?
C41 C42 1.389(11) . ?
C42 C43 1.379(10) . ?
C44 C45 1.372(10) . ?
C44 C49 1.387(11) . ?
C45 C46 1.399(11) . ?
C46 C47 1.341(12) . ?
C47 C48 1.357(13) . ?
C48 C49 1.394(12) . ?
