#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:59:19 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706202.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_7706202
loop_
_publ_author_name
'Chatterjee, Sayanti'
'Banerjee, Sridhar'
'Jana, Rahul Dev'
'Bhattacharya, Shrabanti'
'Chakraborty, Biswarup'
'Jannuzzi, Sergio Augusto Venturinelli'
_publ_section_title
;
 Tuning the stereoelectronic factors of iron(II)-2-aminophenolate
 complexes for the reaction with dioxygen: oxygenolytic C-C bond cleavage
 vs. oxidation of complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1901
_journal_page_last               1912
_journal_paper_doi               10.1039/d0dt03316b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C40 H42 B Fe N7 O'
_chemical_formula_weight         703.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.877(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8513(14)
_cell_length_b                   12.2568(8)
_cell_length_c                   29.446(2)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.04
_cell_measurement_theta_min      2.16
_cell_volume                     7273.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Mercury 2.3'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.431
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0712P)²+12.6296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6846
_reflns_number_total             7431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03316b2.cif
_cod_data_source_block           mephap_sqd
_cod_depositor_comments
'Adding full bibliography for 7706201--7706203.cif.'
_cod_original_cell_volume        7273.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706202
_shelx_shelxl_version_number     2016/6
_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   0.894
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
Fe1 Fe 0.15520(2) 0.87636(2) 0.12273(2) 0.01911(9) Uani 1 1 d . . . . .
N7 N 0.18048(9) 0.97372(15) 0.19115(5) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.14451(7) 0.76504(12) 0.16634(4) 0.0310(3) Uani 1 1 d . . . . .
C23 C 0.01428(10) 0.96856(18) 0.14983(7) 0.0320(4) Uani 1 1 d . . . . .
H23 H 0.035717 0.905650 0.143904 0.038 Uiso 1 1 calc R U . . .
C33 C 0.20792(9) 0.91617(18) 0.27547(6) 0.0267(4) Uani 1 1 d . . . . .
H33 H 0.221042 0.987004 0.284759 0.032 Uiso 1 1 calc R U . . .
C32 C 0.18366(9) 0.89298(17) 0.22787(6) 0.0246(4) Uani 1 1 d . . . . .
C34 C 0.21296(9) 0.83505(19) 0.30960(6) 0.0296(4) Uani 1 1 d . . . . .
C37 C 0.23945(11) 0.8583(2) 0.36254(7) 0.0355(5) Uani 1 1 d . . . . .
C36 C 0.16846(11) 0.70619(19) 0.24627(7) 0.0340(5) Uani 1 1 d . . . . .
H36 H 0.155321 0.635329 0.237044 0.041 Uiso 1 1 calc R U . . .
C31 C 0.16435(9) 0.78753(18) 0.21214(6) 0.0273(4) Uani 1 1 d . . . . .
C35 C 0.19199(11) 0.7305(2) 0.29376(7) 0.0349(5) Uani 1 1 d . . . . .
H35 H 0.193814 0.675251 0.315692 0.042 Uiso 1 1 calc R U . . .
C39 C 0.18354(12) 0.8398(3) 0.38695(8) 0.0455(6) Uani 1 1 d . . . . .
H39A H 0.201037 0.845944 0.420343 0.068 Uiso 1 1 calc R U . . .
H39B H 0.165101 0.768308 0.379383 0.068 Uiso 1 1 calc R U . . .
H39C H 0.149515 0.893616 0.376375 0.068 Uiso 1 1 calc R U . . .
C40 C 0.26421(14) 0.9758(2) 0.37188(8) 0.0467(6) Uani 1 1 d . . . . .
H40A H 0.228349 1.025343 0.359500 0.070 Uiso 1 1 calc R U . . .
H40B H 0.299328 0.988577 0.356897 0.070 Uiso 1 1 calc R U . . .
H40C H 0.280492 0.987010 0.405122 0.070 Uiso 1 1 calc R U . . .
C38 C 0.29654(12) 0.7795(2) 0.38370(8) 0.0469(6) Uani 1 1 d . . . . .
H38A H 0.312963 0.793856 0.416699 0.070 Uiso 1 1 calc R U . . .
H38B H 0.331643 0.789659 0.368444 0.070 Uiso 1 1 calc R U . . .
H38C H 0.280721 0.705742 0.379179 0.070 Uiso 1 1 calc R U . . .
N3 N 0.12806(7) 0.78876(12) 0.05343(5) 0.0199(3) Uani 1 1 d . . . . .
N5 N 0.10020(7) 1.00358(12) 0.08284(5) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.24525(7) 0.92253(12) 0.10764(5) 0.0193(3) Uani 1 1 d . . . . .
B1 B 0.17194(9) 0.96380(16) 0.02679(6) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.15335(7) 0.84170(12) 0.02066(5) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.23761(7) 0.97551(12) 0.06561(5) 0.0183(3) Uani 1 1 d . . . . .
N6 N 0.11540(7) 1.02594(12) 0.04107(5) 0.0181(3) Uani 1 1 d . . . . .
C28 C 0.02760(9) 1.12546(14) 0.04217(7) 0.0222(4) Uani 1 1 d . . . . .
H28 H -0.007798 1.173924 0.033868 0.027 Uiso 1 1 calc R U . . .
C29 C 0.07179(9) 1.09942(14) 0.01625(6) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.30739(9) 0.94366(15) 0.13309(6) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.15226(8) 0.77508(15) -0.01631(6) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.04675(8) 1.06423(14) 0.08354(6) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.29343(9) 1.03022(15) 0.06512(6) 0.0224(4) Uani 1 1 d . . . . .
C18 C 0.12431(9) 0.67781(16) -0.00799(7) 0.0259(4) Uani 1 1 d . . . . .
H18 H 0.116868 0.616710 -0.027362 0.031 Uiso 1 1 calc R U . . .
C11 C 0.10925(9) 0.68927(15) 0.03574(6) 0.0230(4) Uani 1 1 d . . . . .
C8 C 0.33902(9) 1.01189(16) 0.10754(7) 0.0255(4) Uani 1 1 d . . . . .
H8 H 0.381968 1.039307 0.117156 0.031 Uiso 1 1 calc R U . . .
C10 C 0.30035(11) 1.09689(18) 0.02408(7) 0.0324(4) Uani 1 1 d . . . . .
H10A H 0.292290 1.051633 -0.003417 0.049 Uiso 1 1 calc R U . . .
H10B H 0.344441 1.126291 0.030452 0.049 Uiso 1 1 calc R U . . .
H10C H 0.268774 1.155512 0.018872 0.049 Uiso 1 1 calc R U . . .
C30 C 0.07478(10) 1.14092(17) -0.03096(7) 0.0279(4) Uani 1 1 d . . . . .
H30A H 0.116348 1.177360 -0.028257 0.042 Uiso 1 1 calc R U . . .
H30B H 0.039015 1.191215 -0.042501 0.042 Uiso 1 1 calc R U . . .
H30C H 0.070903 1.080810 -0.052392 0.042 Uiso 1 1 calc R U . . .
C20 C 0.17938(10) 0.80798(18) -0.05667(6) 0.0291(4) Uani 1 1 d . . . . .
H20A H 0.156086 0.871211 -0.071681 0.044 Uiso 1 1 calc R U . . .
H20B H 0.173722 0.749176 -0.078886 0.044 Uiso 1 1 calc R U . . .
H20C H 0.225733 0.824661 -0.045345 0.044 Uiso 1 1 calc R U . . .
C22 C 0.01519(8) 1.06168(16) 0.12289(6) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.30974(9) 0.79815(18) 0.19313(7) 0.0286(4) Uani 1 1 d . . . . .
H3 H 0.275558 0.762061 0.171933 0.034 Uiso 1 1 calc R U . . .
C2 C 0.33430(9) 0.89557(17) 0.18011(6) 0.0248(4) Uani 1 1 d . . . . .
C27 C -0.01718(9) 1.15541(18) 0.13269(7) 0.0302(4) Uani 1 1 d . . . . .
H27 H -0.017338 1.218199 0.114930 0.036 Uiso 1 1 calc R U . . .
C4 C 0.33600(11) 0.7541(2) 0.23776(8) 0.0379(5) Uani 1 1 d . . . . .
H4 H 0.318887 0.689510 0.246328 0.045 Uiso 1 1 calc R U . . .
C25 C -0.05009(11) 1.0628(2) 0.19472(8) 0.0423(6) Uani 1 1 d . . . . .
H25 H -0.072005 1.062991 0.218528 0.051 Uiso 1 1 calc R U . . .
C26 C -0.04906(10) 1.1555(2) 0.16871(8) 0.0381(5) Uani 1 1 d . . . . .
H26 H -0.069807 1.218608 0.175241 0.046 Uiso 1 1 calc R U . . .
C7 C 0.38652(11) 0.9474(2) 0.21210(7) 0.0362(5) Uani 1 1 d . . . . .
H7 H 0.403929 1.012047 0.203763 0.043 Uiso 1 1 calc R U . . .
C5 C 0.38728(11) 0.8064(2) 0.26915(8) 0.0439(6) Uani 1 1 d . . . . .
H5 H 0.404862 0.777024 0.298853 0.053 Uiso 1 1 calc R U . . .
C6 C 0.41251(12) 0.9026(2) 0.25639(8) 0.0474(6) Uani 1 1 d . . . . .
H6 H 0.447153 0.937699 0.277595 0.057 Uiso 1 1 calc R U . . .
C24 C -0.01838(13) 0.9687(2) 0.18549(8) 0.0438(6) Uani 1 1 d . . . . .
H24 H -0.019008 0.905981 0.203142 0.053 Uiso 1 1 calc R U . . .
C12 C 0.07588(9) 0.61080(15) 0.06028(7) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.04669(10) 0.64380(18) 0.09574(7) 0.0305(4) Uani 1 1 d . . . . .
H13 H 0.047377 0.717342 0.103629 0.037 Uiso 1 1 calc R U . . .
C17 C 0.07152(11) 0.50101(18) 0.04800(9) 0.0388(5) Uani 1 1 d . . . . .
H17 H 0.088817 0.476732 0.023661 0.047 Uiso 1 1 calc R U . . .
C16 C 0.04102(11) 0.42643(18) 0.07223(10) 0.0458(6) Uani 1 1 d . . . . .
H16 H 0.039003 0.352937 0.064131 0.055 Uiso 1 1 calc R U . . .
C15 C 0.01426(12) 0.4612(2) 0.10769(10) 0.0447(6) Uani 1 1 d . . . . .
H15 H -0.005500 0.411397 0.123701 0.054 Uiso 1 1 calc R U . . .
C14 C 0.01673(11) 0.5701(2) 0.11949(8) 0.0390(5) Uani 1 1 d . . . . .
H14 H -0.001644 0.594091 0.143346 0.047 Uiso 1 1 calc R U . . .
H1 H 0.1785(10) 0.9988(16) -0.0047(7) 0.017(5) Uiso 1 1 d . . . . .
H7A H 0.2135(12) 1.031(2) 0.1977(8) 0.029(6) Uiso 1 1 d . . . . .
H7B H 0.1513(12) 1.025(2) 0.1914(8) 0.028(6) Uiso 1 1 d . . . . .
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 N5 139.20(6) . . ?
O1 Fe1 N1 126.22(6) . . ?
N5 Fe1 N1 94.04(6) . . ?
O1 Fe1 N3 102.82(6) . . ?
N5 Fe1 N3 82.71(5) . . ?
N1 Fe1 N3 88.13(5) . . ?
O1 Fe1 N7 79.74(6) . . ?
N5 Fe1 N7 94.27(6) . . ?
N1 Fe1 N7 91.68(6) . . ?
N3 Fe1 N7 176.95(6) . . ?
C32 N7 Fe1 104.86(12) . . ?
C31 O1 Fe1 117.96(13) . . ?
C24 C23 C22 120.7(2) . . ?
C32 C33 C34 121.3(2) . . ?
C33 C32 C31 121.47(18) . . ?
C33 C32 N7 123.02(18) . . ?
C31 C32 N7 115.39(16) . . ?
C35 C34 C33 116.97(18) . . ?
C35 C34 C37 120.58(19) . . ?
C33 C34 C37 122.4(2) . . ?
C40 C37 C39 108.5(2) . . ?
C40 C37 C38 109.2(2) . . ?
C39 C37 C38 108.6(2) . . ?
C40 C37 C34 111.91(18) . . ?
C39 C37 C34 109.15(18) . . ?
C38 C37 C34 109.46(19) . . ?
C35 C36 C31 120.6(2) . . ?
O1 C31 C32 120.97(17) . . ?
O1 C31 C36 121.57(19) . . ?
C32 C31 C36 117.44(17) . . ?
C36 C35 C34 122.19(19) . . ?
C11 N3 N4 106.41(14) . . ?
C11 N3 Fe1 140.00(12) . . ?
N4 N3 Fe1 111.06(10) . . ?
C21 N5 N6 106.63(14) . . ?
C21 N5 Fe1 137.38(12) . . ?
N6 N5 Fe1 115.41(10) . . ?
C1 N1 N2 106.49(14) . . ?
C1 N1 Fe1 135.64(12) . . ?
N2 N1 Fe1 114.40(10) . . ?
N4 B1 N2 108.89(14) . . ?
N4 B1 N6 108.80(14) . . ?
N2 B1 N6 110.13(14) . . ?
C19 N4 N3 110.40(15) . . ?
C19 N4 B1 128.97(15) . . ?
N3 N4 B1 120.33(14) . . ?
C9 N2 N1 110.21(14) . . ?
C9 N2 B1 129.86(15) . . ?
N1 N2 B1 119.90(14) . . ?
C29 N6 N5 109.79(14) . . ?
C29 N6 B1 129.29(15) . . ?
N5 N6 B1 120.74(14) . . ?
C29 C28 C21 106.05(15) . . ?
N6 C29 C28 107.92(15) . . ?
N6 C29 C30 123.05(16) . . ?
C28 C29 C30 129.03(17) . . ?
N1 C1 C8 109.59(16) . . ?
N1 C1 C2 121.69(17) . . ?
C8 C1 C2 128.69(17) . . ?
N4 C19 C18 107.41(16) . . ?
N4 C19 C20 122.91(17) . . ?
C18 C19 C20 129.67(17) . . ?
N5 C21 C28 109.62(15) . . ?
N5 C21 C22 122.69(16) . . ?
C28 C21 C22 127.69(16) . . ?
N2 C9 C8 107.79(16) . . ?
N2 C9 C10 122.94(17) . . ?
C8 C9 C10 129.28(17) . . ?
C19 C18 C11 106.28(16) . . ?
N3 C11 C18 109.47(17) . . ?
N3 C11 C12 121.84(17) . . ?
C18 C11 C12 128.66(17) . . ?
C9 C8 C1 105.90(16) . . ?
C23 C22 C27 118.51(18) . . ?
C23 C22 C21 122.67(17) . . ?
C27 C22 C21 118.79(18) . . ?
C2 C3 C4 120.5(2) . . ?
C3 C2 C7 118.89(19) . . ?
C3 C2 C1 121.53(17) . . ?
C7 C2 C1 119.57(19) . . ?
C26 C27 C22 120.6(2) . . ?
C5 C4 C3 120.1(2) . . ?
C26 C25 C24 120.1(2) . . ?
C25 C26 C27 120.3(2) . . ?
C6 C7 C2 120.1(2) . . ?
C4 C5 C6 119.9(2) . . ?
C5 C6 C7 120.5(2) . . ?
C23 C24 C25 119.9(2) . . ?
C17 C12 C13 117.6(2) . . ?
C17 C12 C11 120.6(2) . . ?
C13 C12 C11 121.77(17) . . ?
C14 C13 C12 121.9(2) . . ?
C12 C17 C16 120.3(2) . . ?
C15 C16 C17 120.6(2) . . ?
C16 C15 C14 119.8(2) . . ?
C15 C14 C13 119.8(2) . . ?
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 1.9256(14) . ?
Fe1 N5 2.1059(15) . ?
Fe1 N1 2.1145(15) . ?
Fe1 N3 2.2460(15) . ?
Fe1 N7 2.2838(16) . ?
N7 C32 1.455(2) . ?
O1 C31 1.334(2) . ?
C23 C24 1.391(3) . ?
C23 C22 1.393(3) . ?
C33 C32 1.392(3) . ?
C33 C34 1.398(3) . ?
C32 C31 1.397(3) . ?
C34 C35 1.395(3) . ?
C34 C37 1.541(3) . ?
C37 C40 1.530(4) . ?
C37 C39 1.536(3) . ?
C37 C38 1.536(3) . ?
C36 C35 1.390(3) . ?
C36 C31 1.402(3) . ?
N3 C11 1.344(2) . ?
N3 N4 1.375(2) . ?
N5 C21 1.344(2) . ?
N5 N6 1.374(2) . ?
N1 C1 1.345(2) . ?
N1 N2 1.370(2) . ?
B1 N4 1.545(2) . ?
B1 N2 1.549(2) . ?
B1 N6 1.550(2) . ?
N4 C19 1.356(2) . ?
N2 C9 1.347(2) . ?
N6 C29 1.353(2) . ?
C28 C29 1.376(3) . ?
C28 C21 1.399(3) . ?
C29 C30 1.497(3) . ?
C1 C8 1.398(3) . ?
C1 C2 1.477(3) . ?
C19 C18 1.376(3) . ?
C19 C20 1.497(3) . ?
C21 C22 1.472(2) . ?
C9 C8 1.380(3) . ?
C9 C10 1.496(3) . ?
C18 C11 1.409(3) . ?
C11 C12 1.480(3) . ?
C22 C27 1.400(3) . ?
C3 C2 1.391(3) . ?
C3 C4 1.396(3) . ?
C2 C7 1.397(3) . ?
C27 C26 1.389(3) . ?
C4 C5 1.379(4) . ?
C25 C26 1.373(4) . ?
C25 C24 1.391(4) . ?
C7 C6 1.390(3) . ?
C5 C6 1.382(4) . ?
C12 C17 1.390(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.386(3) . ?
C17 C16 1.408(3) . ?
C16 C15 1.372(4) . ?
C15 C14 1.376(4) . ?
