#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318814.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_4318814
loop_
_publ_author_name
'Dirk Badura'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Pyrazolylborate-Zinc-Nucleobase-Complexes, 2:1 Preparations and
 Structures of TpCum,MeZn and TpPh,MeZn Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6013
_journal_page_last               6019
_journal_paper_doi               10.1021/ic020280e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C40 H52 B N11 O5 Zn'
_chemical_formula_weight         843.11
_chemical_name_common            TpPh,MeZn-A
_chemical_name_systematic
;
Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-adeninate
;
_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                114.14(3)
_cell_angle_beta                 100.39(3)
_cell_angle_gamma                93.17(3)
_cell_formula_units_Z            2
_cell_length_a                   10.096(2)
_cell_length_b                   14.696(3)
_cell_length_c                   16.347(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2154.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  NONIUS-Turbo_CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8910
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_interval_count 'OCR every 200 refl.'
_diffrn_standards_interval_time  'ICR every 1800 s'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+4.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                7306
_reflns_number_total             8410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020280e_1.cif
_cod_data_source_block           bad5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2154.4(7)
_cod_database_code               4318814
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
Zn1 Zn 0.02497(3) 0.25810(3) 0.48627(2) 0.02387(12) Uani 1 1 d . . .
N10 N -0.0538(2) 0.3095(2) 0.59873(17) 0.0261(5) Uani 1 1 d . . .
N11 N 0.1558(3) 0.38799(19) 0.52988(18) 0.0267(5) Uani 1 1 d . . .
N12 N 0.1615(3) 0.1925(2) 0.54300(18) 0.0278(5) Uani 1 1 d . . .
N9 N -0.0730(3) 0.20380(19) 0.36019(17) 0.0264(5) Uani 1 1 d . . .
C8 C -0.1984(3) 0.2129(3) 0.3196(2) 0.0307(7) Uani 1 1 d . . .
H8 H -0.2603 0.2447 0.3537 0.037 Uiso 1 1 d R . .
N7 N -0.2272(3) 0.1735(2) 0.22841(19) 0.0329(6) Uani 1 1 d . . .
C5 C -0.1088(3) 0.1354(2) 0.2072(2) 0.0289(7) Uani 1 1 d . . .
C4 C -0.0146(3) 0.1552(2) 0.2876(2) 0.0265(6) Uani 1 1 d . . .
N3 N 0.1130(3) 0.1317(2) 0.29303(18) 0.0300(6) Uani 1 1 d . . .
C2 C 0.1369(3) 0.0836(3) 0.2102(2) 0.0359(8) Uani 1 1 d . . .
H2 H 0.2229 0.0640 0.2093 0.043 Uiso 1 1 d R . .
N1 N 0.0562(3) 0.0585(3) 0.1272(2) 0.0402(7) Uani 1 1 d . . .
C6 C -0.0704(4) 0.0848(3) 0.1235(2) 0.0365(8) Uani 1 1 d . . .
N6 N -0.1527(3) 0.0607(3) 0.0413(2) 0.0561(10) Uani 1 1 d . . .
H6A H -0.1311 0.0361 0.0028 0.067 Uiso 1 1 d R . .
H6B H -0.2154 0.0735 0.0389 0.067 Uiso 1 1 d R . .
N13 N 0.0442(3) 0.3575(2) 0.67899(17) 0.0279(6) Uani 1 1 d . . .
C11 C -0.0156(4) 0.3969(2) 0.7515(2) 0.0317(7) Uani 1 1 d . . .
C12 C -0.1541(3) 0.3744(3) 0.7178(2) 0.0323(7) Uani 1 1 d . . .
H12 H -0.2209 0.3920 0.7516 0.039 Uiso 1 1 d R . .
C13 C -0.1743(3) 0.3196(2) 0.6228(2) 0.0262(6) Uani 1 1 d . . .
C14 C 0.0629(4) 0.4508(3) 0.8488(2) 0.0427(9) Uani 1 1 d . . .
H14A H 0.1164 0.4060 0.8648 0.064 Uiso 1 1 d R . .
H14B H 0.0009 0.4729 0.8888 0.064 Uiso 1 1 d R . .
H14C H 0.1219 0.5081 0.8554 0.064 Uiso 1 1 d R . .
C15 C -0.3032(3) 0.2734(2) 0.5535(2) 0.0268(6) Uani 1 1 d . . .
C16 C -0.3159(3) 0.1782(2) 0.4821(2) 0.0298(7) Uani 1 1 d . . .
H16 H -0.2427 0.1421 0.4780 0.036 Uiso 1 1 d R . .
C17 C -0.4376(3) 0.1368(3) 0.4168(2) 0.0355(7) Uani 1 1 d . . .
H17 H -0.4449 0.0733 0.3688 0.043 Uiso 1 1 d R . .
C18 C -0.5480(3) 0.1892(3) 0.4228(3) 0.0396(8) Uani 1 1 d . . .
H18 H -0.6291 0.1616 0.3788 0.047 Uiso 1 1 d R . .
C19 C -0.5360(3) 0.2831(3) 0.4950(3) 0.0414(9) Uani 1 1 d . . .
H19 H -0.6102 0.3182 0.5002 0.050 Uiso 1 1 d R . .
C20 C -0.4151(3) 0.3254(3) 0.5600(3) 0.0351(7) Uani 1 1 d . . .
H20 H -0.4083 0.3888 0.6081 0.042 Uiso 1 1 d R . .
N14 N 0.2231(3) 0.4255(2) 0.62003(18) 0.0283(6) Uani 1 1 d . . .
C21 C 0.3167(3) 0.5053(2) 0.6395(2) 0.0332(7) Uani 1 1 d . . .
C22 C 0.3098(3) 0.5199(3) 0.5610(2) 0.0343(7) Uani 1 1 d . . .
H22 H 0.3616 0.5697 0.5544 0.041 Uiso 1 1 d R . .
C23 C 0.2086(3) 0.4446(2) 0.4935(2) 0.0285(6) Uani 1 1 d . . .
C24 C 0.4063(4) 0.5639(3) 0.7329(3) 0.0451(9) Uani 1 1 d . . .
H24A H 0.3522 0.5807 0.7782 0.068 Uiso 1 1 d R . .
H24B H 0.4514 0.6247 0.7356 0.068 Uiso 1 1 d R . .
H24C H 0.4731 0.5242 0.7449 0.068 Uiso 1 1 d R . .
C25 C 0.1616(3) 0.4196(2) 0.3947(2) 0.0298(7) Uani 1 1 d . . .
C26 C 0.2542(4) 0.3973(3) 0.3380(2) 0.0375(8) Uani 1 1 d . . .
H26 H 0.3462 0.4026 0.3630 0.045 Uiso 1 1 d R . .
C27 C 0.2090(4) 0.3666(3) 0.2440(3) 0.0448(9) Uani 1 1 d . . .
H27 H 0.2710 0.3513 0.2063 0.054 Uiso 1 1 d R . .
C28 C 0.0734(4) 0.3587(3) 0.2066(3) 0.0423(8) Uani 1 1 d . . .
H28 H 0.0434 0.3378 0.1436 0.051 Uiso 1 1 d R . .
C29 C -0.0190(4) 0.3821(3) 0.2628(3) 0.0380(8) Uani 1 1 d . . .
H29 H -0.1108 0.3769 0.2375 0.046 Uiso 1 1 d R . .
C30 C 0.0245(3) 0.4128(3) 0.3563(2) 0.0330(7) Uani 1 1 d . . .
H30 H -0.0379 0.4291 0.3937 0.040 Uiso 1 1 d R . .
N15 N 0.2351(3) 0.2593(2) 0.62841(18) 0.0299(6) Uani 1 1 d . . .
C31 C 0.3386(3) 0.2162(3) 0.6561(3) 0.0369(8) Uani 1 1 d . . .
C32 C 0.3315(3) 0.1207(3) 0.5882(3) 0.0376(8) Uani 1 1 d . . .
H32 H 0.3901 0.0741 0.5884 0.045 Uiso 1 1 d R . .
C33 C 0.2190(3) 0.1082(2) 0.5187(2) 0.0303(7) Uani 1 1 d . . .
C34 C 0.4398(4) 0.2699(3) 0.7455(3) 0.0526(11) Uani 1 1 d . . .
H34A H 0.4902 0.3273 0.7456 0.079 Uiso 1 1 d R . .
H34B H 0.5012 0.2251 0.7535 0.079 Uiso 1 1 d R . .
H34C H 0.3930 0.2919 0.7950 0.079 Uiso 1 1 d R . .
C35 C 0.1632(3) 0.0188(2) 0.4313(2) 0.0314(7) Uani 1 1 d . . .
C36 C 0.2513(4) -0.0415(3) 0.3843(3) 0.0427(9) Uani 1 1 d . . .
H36 H 0.3447 -0.0250 0.4079 0.051 Uiso 1 1 d R . .
C37 C 0.1993(5) -0.1254(3) 0.3020(3) 0.0524(10) Uani 1 1 d . . .
H37 H 0.2584 -0.1656 0.2710 0.063 Uiso 1 1 d R . .
C38 C 0.0616(5) -0.1506(3) 0.2661(3) 0.0519(10) Uani 1 1 d . . .
H38 H 0.0274 -0.2063 0.2104 0.062 Uiso 1 1 d R . .
C39 C -0.0260(4) -0.0916(3) 0.3130(3) 0.0443(9) Uani 1 1 d . . .
H39 H -0.1195 -0.1088 0.2895 0.053 Uiso 1 1 d R . .
C40 C 0.0239(4) -0.0074(3) 0.3952(2) 0.0345(7) Uani 1 1 d . . .
H40 H -0.0359 0.0317 0.4263 0.041 Uiso 1 1 d R . .
B1 B 0.1964(4) 0.3661(3) 0.6767(3) 0.0304(8) Uani 1 1 d . . .
H1 H 0.2514 0.4043 0.7449 0.050 Uiso 1 1 d R . .
O1 O -0.4454(4) 0.1698(4) 0.1047(3) 0.0988(15) Uani 1 1 d . . .
H1A H -0.3772 0.1787 0.1445 0.148 Uiso 1 1 d R . .
C41 C -0.5632(6) 0.1422(6) 0.1315(6) 0.119(3) Uani 1 1 d . . .
H41A H -0.5490 0.1739 0.1973 0.179 Uiso 1 1 d R . .
H41B H -0.5786 0.0704 0.1101 0.179 Uiso 1 1 d R . .
H41C H -0.6410 0.1638 0.1050 0.179 Uiso 1 1 d R . .
O2 O 0.0950(10) 0.2940(5) -0.0242(4) 0.180(4) Uani 1 1 d . . .
H2A H 0.1683 0.3223 -0.0228 0.270 Uiso 1 1 d R . .
C42 C 0.1099(10) 0.1971(6) -0.0318(5) 0.118(3) Uani 1 1 d . . .
H42A H 0.1710 0.1682 -0.0711 0.177 Uiso 1 1 d R . .
H42B H 0.0223 0.1562 -0.0574 0.177 Uiso 1 1 d R . .
H42C H 0.1453 0.2004 0.0281 0.177 Uiso 1 1 d R . .
O3 O 0.2461(19) 0.7233(10) 1.0345(9) 0.318(9) Uani 1 1 d . . .
H3 H 0.2692 0.6936 0.9858 0.476 Uiso 1 1 d R . .
C43 C 0.207(2) 0.6555(10) 1.0647(7) 0.262(11) Uani 1 1 d . . .
H43A H 0.2318 0.6857 1.1306 0.393 Uiso 1 1 d R . .
H43B H 0.2510 0.5971 1.0407 0.393 Uiso 1 1 d R . .
H43C H 0.1097 0.6360 1.0448 0.393 Uiso 1 1 d R . .
O4 O -0.2765(13) 0.5309(7) 0.9222(6) 0.240(6) Uani 1 1 d . . .
H4 H -0.3037 0.4787 0.8752 0.360 Uiso 1 1 d R . .
C44 C -0.3810(14) 0.5580(15) 0.9625(11) 0.252(9) Uani 1 1 d . . .
H44A H -0.3482 0.6092 1.0241 0.378 Uiso 1 1 d R . .
H44B H -0.4263 0.4998 0.9642 0.378 Uiso 1 1 d R . .
H44C H -0.4437 0.5833 0.9282 0.378 Uiso 1 1 d R . .
O5 O -0.5816(17) 0.1172(19) -0.1138(17) 0.502(18) Uani 1 1 d . . .
H5 H -0.6172 0.0595 -0.1492 0.753 Uiso 1 1 d R . .
C45 C -0.448(3) 0.115(2) -0.109(4) 0.76(5) Uani 1 1 d . . .
H45A H -0.4085 0.1843 -0.0820 1.145 Uiso 1 1 d R . .
H45B H -0.4216 0.0793 -0.1658 1.145 Uiso 1 1 d R . .
H45C H -0.4176 0.0853 -0.0674 1.145 Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 '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
N9 Zn1 N10 127.09(11) . . ?
N9 Zn1 N12 126.74(11) . . ?
N10 Zn1 N12 91.49(11) . . ?
N9 Zn1 N11 115.30(11) . . ?
N10 Zn1 N11 93.62(11) . . ?
N12 Zn1 N11 93.79(11) . . ?
C13 N10 N13 106.3(2) . . ?
C13 N10 Zn1 140.7(2) . . ?
N13 N10 Zn1 112.81(18) . . ?
C23 N11 N14 107.1(2) . . ?
C23 N11 Zn1 138.4(2) . . ?
N14 N11 Zn1 114.1(2) . . ?
C33 N12 N15 107.3(3) . . ?
C33 N12 Zn1 139.7(2) . . ?
N15 N12 Zn1 112.0(2) . . ?
C8 N9 C4 103.6(3) . . ?
C8 N9 Zn1 132.7(2) . . ?
C4 N9 Zn1 123.1(2) . . ?
N7 C8 N9 116.0(3) . . ?
C8 N7 C5 102.6(3) . . ?
C4 C5 N7 109.7(3) . . ?
C4 C5 C6 117.8(3) . . ?
N7 C5 C6 132.5(3) . . ?
N3 C4 N9 126.1(3) . . ?
N3 C4 C5 125.8(3) . . ?
N9 C4 C5 108.1(3) . . ?
C2 N3 C4 110.9(3) . . ?
N3 C2 N1 129.9(3) . . ?
C2 N1 C6 118.2(3) . . ?
N6 C6 N1 119.2(3) . . ?
N6 C6 C5 123.4(3) . . ?
N1 C6 C5 117.4(3) . . ?
C11 N13 N10 110.0(3) . . ?
C11 N13 B1 129.4(3) . . ?
N10 N13 B1 120.5(2) . . ?
N13 C11 C12 107.5(3) . . ?
N13 C11 C14 123.2(3) . . ?
C12 C11 C14 129.2(3) . . ?
C11 C12 C13 106.3(3) . . ?
N10 C13 C12 109.9(3) . . ?
N10 C13 C15 121.1(3) . . ?
C12 C13 C15 129.0(3) . . ?
C16 C15 C20 119.0(3) . . ?
C16 C15 C13 121.2(3) . . ?
C20 C15 C13 119.8(3) . . ?
C15 C16 C17 120.3(3) . . ?
C18 C17 C16 120.5(3) . . ?
C19 C18 C17 119.1(3) . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 C15 120.2(3) . . ?
C21 N14 N11 109.5(3) . . ?
C21 N14 B1 131.4(3) . . ?
N11 N14 B1 118.5(2) . . ?
N14 C21 C22 108.2(3) . . ?
N14 C21 C24 122.7(3) . . ?
C22 C21 C24 129.1(3) . . ?
C21 C22 C23 105.7(3) . . ?
N11 C23 C22 109.6(3) . . ?
N11 C23 C25 120.2(3) . . ?
C22 C23 C25 130.1(3) . . ?
C26 C25 C30 119.2(3) . . ?
C26 C25 C23 119.8(3) . . ?
C30 C25 C23 121.0(3) . . ?
C27 C26 C25 120.0(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 119.9(4) . . ?
C30 C29 C28 120.3(3) . . ?
C29 C30 C25 120.2(3) . . ?
C31 N15 N12 109.2(3) . . ?
C31 N15 B1 130.1(3) . . ?
N12 N15 B1 120.7(3) . . ?
N15 C31 C32 108.1(3) . . ?
N15 C31 C34 122.7(3) . . ?
C32 C31 C34 129.2(3) . . ?
C31 C32 C33 106.1(3) . . ?
N12 C33 C32 109.3(3) . . ?
N12 C33 C35 121.9(3) . . ?
C32 C33 C35 128.8(3) . . ?
C40 C35 C36 119.1(3) . . ?
C40 C35 C33 121.3(3) . . ?
C36 C35 C33 119.7(3) . . ?
C37 C36 C35 119.9(4) . . ?
C38 C37 C36 120.9(4) . . ?
C37 C38 C39 119.4(4) . . ?
C38 C39 C40 120.6(4) . . ?
C39 C40 C35 120.2(3) . . ?
N13 B1 N15 109.5(3) . . ?
N13 B1 N14 109.6(3) . . ?
N15 B1 N14 107.8(3) . . ?
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
Zn1 N9 1.922(3) . ?
Zn1 N10 2.010(3) . ?
Zn1 N12 2.026(3) . ?
Zn1 N11 2.041(3) . ?
N10 C13 1.343(4) . ?
N10 N13 1.376(4) . ?
N11 C23 1.340(4) . ?
N11 N14 1.367(4) . ?
N12 C33 1.339(4) . ?
N12 N15 1.375(4) . ?
N9 C8 1.359(4) . ?
N9 C4 1.368(4) . ?
C8 N7 1.327(4) . ?
N7 C5 1.389(4) . ?
C5 C4 1.386(4) . ?
C5 C6 1.403(5) . ?
C4 N3 1.349(4) . ?
N3 C2 1.322(4) . ?
C2 N1 1.341(5) . ?
N1 C6 1.353(5) . ?
C6 N6 1.340(4) . ?
N13 C11 1.357(4) . ?
N13 B1 1.543(4) . ?
C11 C12 1.375(5) . ?
C11 C14 1.493(5) . ?
C12 C13 1.394(4) . ?
C13 C15 1.476(4) . ?
C15 C16 1.388(5) . ?
C15 C20 1.395(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.382(6) . ?
C19 C20 1.383(5) . ?
N14 C21 1.353(4) . ?
N14 B1 1.555(5) . ?
C21 C22 1.376(5) . ?
C21 C24 1.493(5) . ?
C22 C23 1.399(5) . ?
C23 C25 1.480(5) . ?
C25 C26 1.392(5) . ?
C25 C30 1.393(5) . ?
C26 C27 1.389(5) . ?
C27 C28 1.373(6) . ?
C28 C29 1.386(5) . ?
C29 C30 1.379(5) . ?
N15 C31 1.355(4) . ?
N15 B1 1.550(5) . ?
C31 C32 1.375(5) . ?
C31 C34 1.494(5) . ?
C32 C33 1.398(5) . ?
C33 C35 1.476(5) . ?
C35 C40 1.389(5) . ?
C35 C36 1.394(5) . ?
C36 C37 1.387(6) . ?
C37 C38 1.373(7) . ?
C38 C39 1.382(6) . ?
C39 C40 1.384(5) . ?
O1 C41 1.432(9) . ?
O2 C42 1.396(9) . ?
O3 C43 1.350(18) . ?
O4 C44 1.338(14) . ?
O5 C45 1.34(2) . ?
