#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011169.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_7011169
loop_
_publ_author_name
'Ashleigh E. Gibson'
'Clayton Price'
'William Clegg'
'Andrew Houlton'
_publ_section_title
;
 Inner- and outer-sphere binding of the minor groove site of adenine by
 alkali metal ions
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              131
_journal_page_last               133
_journal_paper_doi               10.1039/b108427p
_journal_year                    2002
_chemical_formula_sum            'C43 H54 B N6 Na O6'
_chemical_formula_weight         784.72
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.227(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1053(13)
_cell_length_b                   13.3332(12)
_cell_length_c                   22.2103(19)
_cell_measurement_reflns_used    6453
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.48
_cell_volume                     4248.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27020
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9827
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0394
_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)+(0.0544P)²+1.0019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                7982
_reflns_number_total             9827
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b108427p.txt
_cod_data_source_block           ah70
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011169
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
Na Na 0.35960(4) 0.32934(4) 0.09424(2) 0.03484(13) Uani 1 1 d . . .
N1 N 0.30606(9) 0.29998(10) 0.40260(6) 0.0456(3) Uani 1 1 d . . .
C2 C 0.29668(11) 0.28023(12) 0.34175(7) 0.0486(4) Uani 1 1 d . . .
H2 H 0.2437 0.2413 0.3199 0.058 Uiso 1 1 calc R . .
N3 N 0.35124(8) 0.30745(9) 0.30745(5) 0.0372(3) Uani 1 1 d . . .
C4 C 0.42244(8) 0.36419(9) 0.34190(5) 0.0260(2) Uani 1 1 d . . .
C5 C 0.43944(8) 0.39412(8) 0.40408(5) 0.0244(2) Uani 1 1 d . . .
C6 C 0.37826(9) 0.35750(9) 0.43549(6) 0.0313(3) Uani 1 1 d . . .
N6 N 0.39046(9) 0.37626(10) 0.49679(5) 0.0403(3) Uani 1 1 d D . .
H6A H 0.4279(11) 0.4238(12) 0.5169(8) 0.048 Uiso 1 1 d D . .
H6B H 0.3495(11) 0.3539(12) 0.5129(8) 0.048 Uiso 1 1 d D . .
N7 N 0.51724(7) 0.45542(8) 0.42345(4) 0.0265(2) Uani 1 1 d . . .
C8 C 0.54544(8) 0.46041(9) 0.37320(5) 0.0267(2) Uani 1 1 d . . .
H8 H 0.5982 0.4983 0.3722 0.032 Uiso 1 1 calc R . .
N9 N 0.49215(6) 0.40640(7) 0.32271(4) 0.0247(2) Uani 1 1 d . . .
C10 C 0.50501(8) 0.39463(9) 0.26062(5) 0.0268(2) Uani 1 1 d . . .
H10A H 0.5514 0.4440 0.2560 0.032 Uiso 1 1 calc R . .
H10B H 0.4453 0.4078 0.2270 0.032 Uiso 1 1 calc R . .
C11 C 0.53824(8) 0.28893(9) 0.25299(5) 0.0295(2) Uani 1 1 d . . .
H11A H 0.6027 0.2801 0.2817 0.035 Uiso 1 1 calc R . .
H11B H 0.4979 0.2397 0.2653 0.035 Uiso 1 1 calc R . .
N12 N 0.53609(7) 0.26943(8) 0.18756(5) 0.0295(2) Uani 1 1 d . . .
C13 C 0.54240(10) 0.16030(11) 0.17772(6) 0.0393(3) Uani 1 1 d . . .
H13A H 0.5866 0.1306 0.2163 0.047 Uiso 1 1 calc R . .
H13B H 0.5680 0.1493 0.1423 0.047 Uiso 1 1 calc R . .
C14 C 0.45108(11) 0.10676(10) 0.16328(6) 0.0406(3) Uani 1 1 d . . .
H14A H 0.4611 0.0334 0.1636 0.049 Uiso 1 1 calc R . .
H14B H 0.4211 0.1229 0.1959 0.049 Uiso 1 1 calc R . .
O15 O 0.39228(6) 0.13795(7) 0.10206(4) 0.0359(2) Uani 1 1 d . . .
C16 C 0.31229(10) 0.07523(10) 0.08091(8) 0.0439(3) Uani 1 1 d . . .
H16A H 0.2839 0.0669 0.1152 0.053 Uiso 1 1 calc R . .
H16B H 0.3306 0.0082 0.0698 0.053 Uiso 1 1 calc R . .
C17 C 0.24338(11) 0.12140(11) 0.02433(7) 0.0453(3) Uani 1 1 d . . .
H17A H 0.2712 0.1296 -0.0103 0.054 Uiso 1 1 calc R . .
H17B H 0.1875 0.0782 0.0089 0.054 Uiso 1 1 calc R . .
O18 O 0.21847(7) 0.21671(7) 0.04324(4) 0.0402(2) Uani 1 1 d . . .
C19 C 0.13578(11) 0.25638(13) -0.00056(8) 0.0533(4) Uani 1 1 d . . .
H19A H 0.0821 0.2123 -0.0028 0.064 Uiso 1 1 calc R . .
H19B H 0.1427 0.2607 -0.0434 0.064 Uiso 1 1 calc R . .
C20 C 0.12011(10) 0.35833(13) 0.02194(8) 0.0499(4) Uani 1 1 d . . .
H20A H 0.0625 0.3881 -0.0071 0.060 Uiso 1 1 calc R . .
H20B H 0.1135 0.3542 0.0648 0.060 Uiso 1 1 calc R . .
O21 O 0.19823(7) 0.41785(8) 0.02321(5) 0.0419(2) Uani 1 1 d . . .
C22 C 0.19277(11) 0.51722(12) 0.04485(8) 0.0504(4) Uani 1 1 d . . .
H22A H 0.1941 0.5165 0.0897 0.060 Uiso 1 1 calc R . .
H22B H 0.1341 0.5495 0.0191 0.060 Uiso 1 1 calc R . .
C23 C 0.27468(11) 0.57310(11) 0.03828(8) 0.0505(4) Uani 1 1 d . . .
H23A H 0.2718 0.5757 -0.0068 0.061 Uiso 1 1 calc R . .
H23B H 0.2745 0.6427 0.0538 0.061 Uiso 1 1 calc R . .
O24 O 0.35751(6) 0.52273(7) 0.07459(4) 0.0366(2) Uani 1 1 d . . .
C25 C 0.43764(10) 0.56273(10) 0.06210(7) 0.0401(3) Uani 1 1 d . . .
H25A H 0.4459 0.6341 0.0749 0.048 Uiso 1 1 calc R . .
H25B H 0.4298 0.5583 0.0162 0.048 Uiso 1 1 calc R . .
C26 C 0.52040(10) 0.50371(11) 0.09883(7) 0.0404(3) Uani 1 1 d . . .
H26A H 0.5773 0.5306 0.0916 0.048 Uiso 1 1 calc R . .
H26B H 0.5282 0.5081 0.1447 0.048 Uiso 1 1 calc R . .
O27 O 0.50640(6) 0.40197(7) 0.07831(4) 0.0338(2) Uani 1 1 d . . .
C28 C 0.58786(9) 0.34082(12) 0.10209(6) 0.0390(3) Uani 1 1 d . . .
H28A H 0.6410 0.3745 0.0934 0.047 Uiso 1 1 calc R . .
H28B H 0.5773 0.2760 0.0792 0.047 Uiso 1 1 calc R . .
C29 C 0.61279(8) 0.32087(12) 0.17268(6) 0.0366(3) Uani 1 1 d . . .
H29A H 0.6696 0.2789 0.1866 0.044 Uiso 1 1 calc R . .
H29B H 0.6262 0.3852 0.1960 0.044 Uiso 1 1 calc R . .
O30 O 0.28793(7) 0.31461(8) 0.17257(5) 0.0432(2) Uani 1 1 d D . .
H30A H 0.2431(11) 0.2746(13) 0.1602(8) 0.052 Uiso 1 1 d D . .
H30B H 0.3048(12) 0.3103(13) 0.2139(7) 0.052 Uiso 1 1 d D . .
B B 0.94002(9) 0.26145(10) 0.22889(6) 0.0284(3) Uani 1 1 d . . .
C31 C 0.94275(10) 0.37446(10) 0.19958(6) 0.0351(3) Uani 1 1 d . . .
C32 C 0.86276(13) 0.43433(12) 0.17985(7) 0.0524(4) Uani 1 1 d . . .
H32 H 0.8059 0.4088 0.1834 0.063 Uiso 1 1 calc R . .
C33 C 0.86387(18) 0.53075(14) 0.15503(8) 0.0746(7) Uani 1 1 d . . .
H33 H 0.8079 0.5686 0.1409 0.090 Uiso 1 1 calc R . .
C34 C 0.9462(2) 0.57086(13) 0.15102(8) 0.0751(7) Uani 1 1 d . . .
H34 H 0.9470 0.6361 0.1340 0.090 Uiso 1 1 calc R . .
C35 C 1.02628(17) 0.51596(12) 0.17174(8) 0.0663(5) Uani 1 1 d . . .
H35 H 1.0834 0.5436 0.1699 0.080 Uiso 1 1 calc R . .
C36 C 1.02469(13) 0.41943(11) 0.19551(7) 0.0473(4) Uani 1 1 d . . .
H36 H 1.0813 0.3826 0.2095 0.057 Uiso 1 1 calc R . .
C37 C 0.93769(9) 0.27884(9) 0.30188(6) 0.0314(3) Uani 1 1 d . . .
C38 C 0.85918(10) 0.26483(12) 0.32157(7) 0.0422(3) Uani 1 1 d . . .
H38 H 0.8036 0.2406 0.2917 0.051 Uiso 1 1 calc R . .
C39 C 0.85893(12) 0.28489(14) 0.38330(7) 0.0528(4) Uani 1 1 d . . .
H39 H 0.8042 0.2732 0.3947 0.063 Uiso 1 1 calc R . .
C40 C 0.93815(12) 0.32167(12) 0.42778(7) 0.0494(4) Uani 1 1 d . . .
H40 H 0.9385 0.3353 0.4698 0.059 Uiso 1 1 calc R . .
C41 C 1.01656(12) 0.33822(10) 0.41019(7) 0.0444(3) Uani 1 1 d . . .
H41 H 1.0712 0.3643 0.4402 0.053 Uiso 1 1 calc R . .
C42 C 1.01643(10) 0.31691(10) 0.34851(6) 0.0370(3) Uani 1 1 d . . .
H42 H 1.0717 0.3286 0.3377 0.044 Uiso 1 1 calc R . .
C43 C 0.85132(8) 0.19475(9) 0.18516(6) 0.0296(3) Uani 1 1 d . . .
C44 C 0.80697(9) 0.21342(11) 0.12053(6) 0.0349(3) Uani 1 1 d . . .
H44 H 0.8242 0.2713 0.1019 0.042 Uiso 1 1 calc R . .
C45 C 0.73839(9) 0.14983(12) 0.08267(7) 0.0431(3) Uani 1 1 d . . .
H45 H 0.7099 0.1653 0.0391 0.052 Uiso 1 1 calc R . .
C46 C 0.71155(9) 0.06457(12) 0.10804(8) 0.0474(4) Uani 1 1 d . . .
H46 H 0.6651 0.0213 0.0822 0.057 Uiso 1 1 calc R . .
C47 C 0.75330(9) 0.04337(11) 0.17159(8) 0.0442(3) Uani 1 1 d . . .
H47 H 0.7354 -0.0146 0.1898 0.053 Uiso 1 1 calc R . .
C48 C 0.82174(9) 0.10720(10) 0.20889(7) 0.0351(3) Uani 1 1 d . . .
H48 H 0.8498 0.0909 0.2523 0.042 Uiso 1 1 calc R . .
C49 C 1.03082(8) 0.19539(9) 0.22636(6) 0.0276(2) Uani 1 1 d . . .
C50 C 1.05398(9) 0.19004(10) 0.16971(6) 0.0329(3) Uani 1 1 d . . .
H50 H 1.0185 0.2283 0.1343 0.039 Uiso 1 1 calc R . .
C51 C 1.12640(9) 0.13116(10) 0.16349(7) 0.0365(3) Uani 1 1 d . . .
H51 H 1.1397 0.1301 0.1244 0.044 Uiso 1 1 calc R . .
C52 C 1.17941(9) 0.07380(10) 0.21410(7) 0.0378(3) Uani 1 1 d . . .
H52 H 1.2297 0.0342 0.2103 0.045 Uiso 1 1 calc R . .
C53 C 1.15761(8) 0.07529(10) 0.27015(7) 0.0350(3) Uani 1 1 d . . .
H53 H 1.1925 0.0354 0.3050 0.042 Uiso 1 1 calc R . .
C54 C 1.08474(8) 0.13496(9) 0.27584(6) 0.0295(2) Uani 1 1 d . . .
H54 H 1.0712 0.1346 0.3148 0.035 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'
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'
Na Na 0.0362 0.0249 '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
O30 Na O27 139.97(4) . . ?
O30 Na O18 76.34(4) . . ?
O27 Na O18 143.33(4) . . ?
O30 Na O15 89.44(4) . . ?
O27 Na O15 103.17(3) . . ?
O18 Na O15 64.40(3) . . ?
O30 Na O24 102.94(4) . . ?
O27 Na O24 64.32(3) . . ?
O18 Na O24 122.63(4) . . ?
O15 Na O24 166.79(4) . . ?
O30 Na O21 85.89(4) . . ?
O27 Na O21 114.56(4) . . ?
O18 Na O21 61.84(3) . . ?
O15 Na O21 125.59(4) . . ?
O24 Na O21 60.92(3) . . ?
O30 Na N12 88.93(4) . . ?
O27 Na N12 64.04(3) . . ?
O18 Na N12 126.85(4) . . ?
O15 Na N12 64.69(3) . . ?
O24 Na N12 110.36(3) . . ?
O21 Na N12 168.34(4) . . ?
C2 N1 C6 118.12(11) . . ?
N3 C2 N1 129.22(12) . . ?
C2 N3 C4 110.83(11) . . ?
N3 C4 N9 127.56(10) . . ?
N3 C4 C5 126.72(11) . . ?
N9 C4 C5 105.71(10) . . ?
C4 C5 N7 110.80(9) . . ?
C4 C5 C6 116.70(10) . . ?
N7 C5 C6 132.49(10) . . ?
N6 C6 N1 119.25(11) . . ?
N6 C6 C5 122.41(11) . . ?
N1 C6 C5 118.32(11) . . ?
C8 N7 C5 103.59(9) . . ?
N7 C8 N9 114.00(10) . . ?
C8 N9 C4 105.89(9) . . ?
C8 N9 C10 127.94(9) . . ?
C4 N9 C10 126.17(9) . . ?
N9 C10 C11 110.50(9) . . ?
N12 C11 C10 111.61(9) . . ?
C11 N12 C29 111.43(10) . . ?
C11 N12 C13 109.77(10) . . ?
C29 N12 C13 109.51(10) . . ?
C11 N12 Na 112.70(7) . . ?
C29 N12 Na 108.69(7) . . ?
C13 N12 Na 104.49(7) . . ?
N12 C13 C14 113.79(10) . . ?
O15 C14 C13 108.73(11) . . ?
C16 O15 C14 110.66(11) . . ?
C16 O15 Na 115.58(8) . . ?
C14 O15 Na 113.41(7) . . ?
O15 C16 C17 109.42(12) . . ?
O18 C17 C16 107.38(11) . . ?
C19 O18 C17 112.70(11) . . ?
C19 O18 Na 121.00(9) . . ?
C17 O18 Na 113.13(8) . . ?
O18 C19 C20 107.87(12) . . ?
O21 C20 C19 107.40(13) . . ?
C20 O21 C22 113.18(11) . . ?
C20 O21 Na 110.99(8) . . ?
C22 O21 Na 110.14(8) . . ?
O21 C22 C23 107.19(12) . . ?
O24 C23 C22 108.52(12) . . ?
C23 O24 C25 111.19(11) . . ?
C23 O24 Na 121.43(9) . . ?
C25 O24 Na 115.75(8) . . ?
O24 C25 C26 108.32(11) . . ?
O27 C26 C25 108.24(11) . . ?
C26 O27 C28 113.54(10) . . ?
C26 O27 Na 111.49(7) . . ?
C28 O27 Na 114.70(8) . . ?
O27 C28 C29 112.82(10) . . ?
N12 C29 C28 110.84(10) . . ?
C49 B C31 110.61(10) . . ?
C49 B C43 102.94(9) . . ?
C31 B C43 112.15(10) . . ?
C49 B C37 112.53(10) . . ?
C31 B C37 105.71(10) . . ?
C43 B C37 113.07(10) . . ?
C32 C31 C36 115.38(14) . . ?
C32 C31 B 121.32(13) . . ?
C36 C31 B 123.22(12) . . ?
C31 C32 C33 122.10(19) . . ?
C34 C33 C32 120.15(19) . . ?
C35 C34 C33 119.43(16) . . ?
C34 C35 C36 120.3(2) . . ?
C35 C36 C31 122.60(17) . . ?
C38 C37 C42 115.00(12) . . ?
C38 C37 B 124.72(11) . . ?
C42 C37 B 120.14(11) . . ?
C39 C38 C37 122.93(14) . . ?
C40 C39 C38 120.11(15) . . ?
C41 C40 C39 118.93(13) . . ?
C40 C41 C42 120.53(14) . . ?
C41 C42 C37 122.48(14) . . ?
C44 C43 C48 115.05(12) . . ?
C44 C43 B 123.17(12) . . ?
C48 C43 B 121.40(11) . . ?
C45 C44 C43 122.32(14) . . ?
C46 C45 C44 120.62(14) . . ?
C47 C46 C45 119.01(13) . . ?
C46 C47 C48 119.89(14) . . ?
C47 C48 C43 123.11(14) . . ?
C54 C49 C50 115.20(11) . . ?
C54 C49 B 124.58(11) . . ?
C50 C49 B 119.99(11) . . ?
C51 C50 C49 122.76(12) . . ?
C52 C51 C50 120.25(12) . . ?
C53 C52 C51 118.78(12) . . ?
C52 C53 C54 120.40(12) . . ?
C53 C54 C49 122.59(12) . . ?
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
Na O30 2.3271(11) . ?
Na O27 2.5437(10) . ?
Na O18 2.5636(11) . ?
Na O15 2.5947(11) . ?
Na O24 2.6137(11) . ?
Na O21 2.7235(11) . ?
Na N12 2.9299(11) . ?
N1 C2 1.3403(18) . ?
N1 C6 1.3463(17) . ?
C2 N3 1.3358(17) . ?
N3 C4 1.3415(15) . ?
C4 N9 1.3739(14) . ?
C4 C5 1.3823(15) . ?
C5 N7 1.3849(14) . ?
C5 C6 1.4082(15) . ?
C6 N6 1.3390(16) . ?
N7 C8 1.3148(15) . ?
C8 N9 1.3636(14) . ?
N9 C10 1.4602(14) . ?
C10 C11 1.5232(17) . ?
C11 N12 1.4666(14) . ?
N12 C29 1.4702(16) . ?
N12 C13 1.4789(17) . ?
C13 C14 1.496(2) . ?
C14 O15 1.4335(16) . ?
O15 C16 1.4230(17) . ?
C16 C17 1.491(2) . ?
C17 O18 1.4254(17) . ?
O18 C19 1.4235(17) . ?
C19 C20 1.492(2) . ?
C20 O21 1.4149(19) . ?
O21 C22 1.4205(18) . ?
C22 C23 1.490(2) . ?
C23 O24 1.4268(18) . ?
O24 C25 1.4270(16) . ?
C25 C26 1.486(2) . ?
C26 O27 1.4256(17) . ?
O27 C28 1.4322(15) . ?
C28 C29 1.5170(17) . ?
B C49 1.6457(17) . ?
B C31 1.6470(19) . ?
B C43 1.6478(18) . ?
B C37 1.6489(18) . ?
C31 C32 1.399(2) . ?
C31 C36 1.403(2) . ?
C32 C33 1.401(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.365(3) . ?
C35 C36 1.394(2) . ?
C37 C38 1.3990(19) . ?
C37 C42 1.4051(18) . ?
C38 C39 1.398(2) . ?
C39 C40 1.382(2) . ?
C40 C41 1.376(2) . ?
C41 C42 1.3984(19) . ?
C43 C44 1.4035(18) . ?
C43 C48 1.4097(19) . ?
C44 C45 1.3980(19) . ?
C45 C46 1.385(2) . ?
C46 C47 1.383(2) . ?
C47 C48 1.394(2) . ?
C49 C54 1.4001(17) . ?
C49 C50 1.4092(17) . ?
C50 C51 1.3881(18) . ?
C51 C52 1.388(2) . ?
C52 C53 1.384(2) . ?
C53 C54 1.3955(18) . ?
