#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318816.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_4318816
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            'C37.5 H41.5 B N12 O2.5 Zn'
_chemical_formula_weight         776.51
_chemical_name_common            TpPh,MeZn-DAP
_chemical_name_systematic
;
Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-diaminopurinat
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.28(3)
_cell_angle_beta                 102.33(3)
_cell_angle_gamma                97.69(3)
_cell_formula_units_Z            2
_cell_length_a                   12.394(3)
_cell_length_b                   12.793(3)
_cell_length_c                   13.099(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1893.6(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  NONIUS-TURBO-CAD4
_diffrn_measurement_method       'ω-2theta scans'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7794
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.54
_diffrn_standards_interval_count 'OCR every 200 refl.'
_diffrn_standards_interval_time  'ICR every 7200 refl.'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             811
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+1.3296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6104
_reflns_number_total             7441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020280e_3.cif
_cod_data_source_block           b1
_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.

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        1893.6(7)
_cod_original_formula_sum        'C37.50 H41.50 B N12 O2.50 Zn'
_cod_database_code               4318816
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 0.69674(2) 0.91700(2) 0.74264(2) 0.02033(8) Uani 1 1 d . . .
N10 N 0.70061(15) 0.96066(15) 0.90791(15) 0.0226(4) Uani 1 1 d . . .
N11 N 0.56207(15) 0.99206(15) 0.71200(15) 0.0233(4) Uani 1 1 d . . .
N12 N 0.81680(15) 1.05207(15) 0.76293(15) 0.0225(4) Uani 1 1 d . . .
N9 N 0.70648(15) 0.78091(15) 0.63405(15) 0.0239(4) Uani 1 1 d . . .
C8 C 0.64219(19) 0.72702(19) 0.52751(19) 0.0283(5) Uani 1 1 d . . .
H8 H 0.5756 0.7467 0.4988 0.034 Uiso 1 1 calc R . .
N7 N 0.68062(16) 0.64545(17) 0.46812(16) 0.0297(4) Uani 1 1 d . . .
C5 C 0.77939(18) 0.64493(18) 0.54182(18) 0.0245(4) Uani 1 1 d . . .
C6 C 0.86370(19) 0.58219(18) 0.53055(18) 0.0242(4) Uani 1 1 d . . .
N6 N 0.85569(17) 0.49832(17) 0.43682(16) 0.0318(4) Uani 1 1 d . . .
H6A H 0.9082(12) 0.4619(9) 0.4326(2) 0.038 Uiso 1 1 calc R . .
H6B H 0.7981(13) 0.4816(4) 0.3816(13) 0.038 Uiso 1 1 calc R . .
N1 N 0.95490(16) 0.60704(16) 0.61639(15) 0.0261(4) Uani 1 1 d . . .
C2 C 0.96318(19) 0.69377(19) 0.70971(18) 0.0266(5) Uani 1 1 d . . .
N2 N 1.05891(19) 0.71735(19) 0.79237(18) 0.0406(6) Uani 1 1 d . . .
H2A H 1.0687(3) 0.7702(13) 0.8521(15) 0.049 Uiso 1 1 calc R . .
H2B H 1.1086(13) 0.6792(10) 0.7840(2) 0.049 Uiso 1 1 calc R . .
N3 N 0.88793(16) 0.75835(15) 0.72927(15) 0.0251(4) Uani 1 1 d . . .
C4 C 0.79679(18) 0.72928(17) 0.64182(18) 0.0223(4) Uani 1 1 d . . .
N13 N 0.68590(15) 1.06939(15) 0.94530(15) 0.0229(4) Uani 1 1 d . . .
C10 C 0.68768(18) 0.91609(18) 0.98659(18) 0.0236(4) Uani 1 1 d . . .
C11 C 0.66251(19) 0.9953(2) 1.07265(19) 0.0283(5) Uani 1 1 d . . .
H11 H 0.6490 0.9857 1.1368 0.034 Uiso 1 1 calc R . .
C12 C 0.66166(18) 1.08986(19) 1.04411(18) 0.0250(4) Uani 1 1 d . . .
C13 C 0.6368(2) 1.1986(2) 1.1059(2) 0.0340(5) Uani 1 1 d . . .
H13A H 0.6924 1.2595 1.1074 0.051 Uiso 1 1 calc R . .
H13B H 0.6390 1.2017 1.1804 0.051 Uiso 1 1 calc R . .
H13C H 0.5631 1.2045 1.0694 0.051 Uiso 1 1 calc R . .
C14 C 0.70209(18) 0.80232(19) 0.98137(18) 0.0247(4) Uani 1 1 d . . .
C15 C 0.6673(2) 0.7558(2) 1.0555(2) 0.0339(5) Uani 1 1 d . . .
H15 H 0.6329 0.7960 1.1063 0.041 Uiso 1 1 calc R . .
C16 C 0.6831(2) 0.6506(2) 1.0548(2) 0.0402(6) Uani 1 1 d . . .
H16 H 0.6597 0.6208 1.1051 0.048 Uiso 1 1 calc R . .
C17 C 0.7337(2) 0.5893(2) 0.9795(2) 0.0366(6) Uani 1 1 d . . .
H17 H 0.7434 0.5181 0.9781 0.044 Uiso 1 1 calc R . .
C18 C 0.7696(2) 0.6353(2) 0.9065(2) 0.0350(5) Uani 1 1 d . . .
H18 H 0.8042 0.5949 0.8561 0.042 Uiso 1 1 calc R . .
C19 C 0.7547(2) 0.7407(2) 0.9074(2) 0.0300(5) Uani 1 1 d . . .
H19 H 0.7801 0.7707 0.8581 0.036 Uiso 1 1 calc R . .
N14 N 0.59243(15) 1.10455(15) 0.77249(15) 0.0240(4) Uani 1 1 d . . .
C20 C 0.46269(18) 0.97583(19) 0.63784(18) 0.0247(4) Uani 1 1 d . . .
C21 C 0.43020(19) 1.0783(2) 0.6502(2) 0.0301(5) Uani 1 1 d . . .
H21 H 0.3650 1.0906 0.6091 0.036 Uiso 1 1 calc R . .
C22 C 0.51343(19) 1.1574(2) 0.7349(2) 0.0282(5) Uani 1 1 d . . .
C23 C 0.5246(2) 1.2813(2) 0.7801(2) 0.0380(6) Uani 1 1 d . . .
H23A H 0.5364 1.3045 0.8591 0.057 Uiso 1 1 calc R . .
H23B H 0.4568 1.3010 0.7471 0.057 Uiso 1 1 calc R . .
H23C H 0.5878 1.3181 0.7632 0.057 Uiso 1 1 calc R . .
C24 C 0.40077(18) 0.8639(2) 0.56206(18) 0.0254(5) Uani 1 1 d . . .
C25 C 0.40811(19) 0.7691(2) 0.5928(2) 0.0308(5) Uani 1 1 d . . .
H25 H 0.4531 0.7764 0.6622 0.037 Uiso 1 1 calc R . .
C26 C 0.3492(2) 0.6645(2) 0.5212(2) 0.0396(6) Uani 1 1 d . . .
H26 H 0.3563 0.6015 0.5416 0.048 Uiso 1 1 calc R . .
C27 C 0.2793(2) 0.6530(3) 0.4190(2) 0.0448(7) Uani 1 1 d . . .
H27 H 0.2386 0.5826 0.3714 0.054 Uiso 1 1 calc R . .
C28 C 0.2703(2) 0.7458(2) 0.3881(2) 0.0407(6) Uani 1 1 d . . .
H28 H 0.2231 0.7380 0.3195 0.049 Uiso 1 1 calc R . .
C29 C 0.3310(2) 0.8508(2) 0.4584(2) 0.0326(5) Uani 1 1 d . . .
H29 H 0.3252 0.9130 0.4364 0.039 Uiso 1 1 calc R . .
N15 N 0.80591(15) 1.14751(14) 0.83999(15) 0.0228(4) Uani 1 1 d . . .
C30 C 0.92077(18) 1.07260(18) 0.74979(18) 0.0241(4) Uani 1 1 d . . .
C31 C 0.97749(19) 1.18073(19) 0.81882(19) 0.0277(5) Uani 1 1 d . . .
H31 H 1.0510 1.2154 0.8261 0.033 Uiso 1 1 calc R . .
C32 C 0.90244(19) 1.22576(19) 0.87405(18) 0.0253(4) Uani 1 1 d . . .
C33 C 0.9164(2) 1.3410(2) 0.9537(2) 0.0344(5) Uani 1 1 d . . .
H33A H 0.8819 1.3863 0.9151 0.052 Uiso 1 1 calc R . .
H33B H 0.9954 1.3738 0.9861 0.052 Uiso 1 1 calc R . .
H33C H 0.8808 1.3370 1.0112 0.052 Uiso 1 1 calc R . .
C34 C 0.96170(19) 0.98965(19) 0.66992(19) 0.0259(5) Uani 1 1 d . . .
C35 C 0.8940(2) 0.9312(2) 0.5640(2) 0.0306(5) Uani 1 1 d . . .
H35 H 0.8220 0.9444 0.5425 0.037 Uiso 1 1 calc R . .
C36 C 0.9324(2) 0.8529(2) 0.4892(2) 0.0398(6) Uani 1 1 d . . .
H36 H 0.8863 0.8137 0.4181 0.048 Uiso 1 1 calc R . .
C37 C 1.0395(3) 0.8339(2) 0.5212(3) 0.0470(7) Uani 1 1 d . . .
H37 H 1.0652 0.7807 0.4720 0.056 Uiso 1 1 calc R . .
C38 C 1.1084(2) 0.8936(2) 0.6260(3) 0.0455(7) Uani 1 1 d . . .
H38 H 1.1809 0.8813 0.6467 0.055 Uiso 1 1 calc R . .
C39 C 1.0706(2) 0.9717(2) 0.7006(2) 0.0356(6) Uani 1 1 d . . .
H39 H 1.1178 1.0122 0.7710 0.043 Uiso 1 1 calc R . .
B1 B 0.6954(2) 1.1485(2) 0.8761(2) 0.0246(5) Uani 1 1 d . . .
H1 H 0.696(2) 1.235(2) 0.926(2) 0.030(7) Uiso 1 1 d . . .
O1 O 0.81279(16) 0.45806(14) 0.17752(15) 0.0384(4) Uani 1 1 d . . .
H1A H 0.7585 0.4752 0.1999 0.058 Uiso 1 1 calc R . .
C40 C 0.9030(3) 0.5534(2) 0.2179(3) 0.0490(7) Uani 1 1 d . . .
H40A H 0.8767 0.6187 0.2524 0.074 Uiso 1 1 calc R . .
H40B H 0.9303 0.5630 0.1572 0.074 Uiso 1 1 calc R . .
H40C H 0.9632 0.5429 0.2712 0.074 Uiso 1 1 calc R . .
O2 O 0.63489(16) 0.51243(18) 0.25769(15) 0.0468(5) Uani 1 1 d . . .
H2 H 0.6503 0.5535 0.3225 0.070 Uiso 1 1 calc R . .
C41 C 0.5263(3) 0.4441(2) 0.2284(3) 0.0547(8) Uani 1 1 d . . .
H41A H 0.5293 0.3871 0.2622 0.082 Uiso 1 1 calc R . .
H41B H 0.5006 0.4095 0.1492 0.082 Uiso 1 1 calc R . .
H41C H 0.4749 0.4890 0.2537 0.082 Uiso 1 1 calc R . .
C42 C 1.0000 1.0000 1.0000 0.0483(10) Uani 1 2 d S . .
O3 O 0.9729(4) 1.0708(4) 1.0658(4) 0.0630(13) Uani 0.50 1 d P . .
H3 H 1.0269 1.1024 1.1202 0.095 Uiso 0.50 1 calc PR . .
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'
Zn Zn 0.2839 1.4301 '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'
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 N12 113.64(8) . . ?
N9 Zn1 N10 133.41(8) . . ?
N12 Zn1 N10 94.89(8) . . ?
N9 Zn1 N11 120.29(8) . . ?
N12 Zn1 N11 95.26(7) . . ?
N10 Zn1 N11 90.94(8) . . ?
C10 N10 N13 106.56(17) . . ?
C10 N10 Zn1 142.01(15) . . ?
N13 N10 Zn1 109.23(13) . . ?
C20 N11 N14 106.80(17) . . ?
C20 N11 Zn1 141.30(15) . . ?
N14 N11 Zn1 110.01(13) . . ?
C30 N12 N15 106.77(18) . . ?
C30 N12 Zn1 138.04(15) . . ?
N15 N12 Zn1 111.73(13) . . ?
C8 N9 C4 103.81(17) . . ?
C8 N9 Zn1 130.03(15) . . ?
C4 N9 Zn1 125.02(15) . . ?
N7 C8 N9 115.6(2) . . ?
C8 N7 C5 103.06(19) . . ?
C4 C5 N7 109.85(19) . . ?
C4 C5 C6 117.2(2) . . ?
N7 C5 C6 132.8(2) . . ?
N1 C6 N6 119.0(2) . . ?
N1 C6 C5 118.69(19) . . ?
N6 C6 C5 122.3(2) . . ?
C6 N1 C2 118.41(19) . . ?
N3 C2 N2 116.5(2) . . ?
N3 C2 N1 127.7(2) . . ?
N2 C2 N1 115.8(2) . . ?
C2 N3 C4 111.95(18) . . ?
N3 C4 N9 126.33(19) . . ?
N3 C4 C5 126.0(2) . . ?
N9 C4 C5 107.61(19) . . ?
C12 N13 N10 109.55(18) . . ?
C12 N13 B1 128.84(18) . . ?
N10 N13 B1 121.59(17) . . ?
N10 C10 C11 109.3(2) . . ?
N10 C10 C14 123.93(19) . . ?
C11 C10 C14 126.8(2) . . ?
C12 C11 C10 106.6(2) . . ?
N13 C12 C11 108.06(19) . . ?
N13 C12 C13 123.4(2) . . ?
C11 C12 C13 128.6(2) . . ?
C15 C14 C19 118.2(2) . . ?
C15 C14 C10 119.7(2) . . ?
C19 C14 C10 122.0(2) . . ?
C16 C15 C14 120.9(2) . . ?
C15 C16 C17 120.3(2) . . ?
C18 C17 C16 119.1(2) . . ?
C17 C18 C19 120.8(2) . . ?
C18 C19 C14 120.6(2) . . ?
C22 N14 N11 109.67(19) . . ?
C22 N14 B1 130.16(19) . . ?
N11 N14 B1 119.64(17) . . ?
N11 C20 C21 109.3(2) . . ?
N11 C20 C24 122.3(2) . . ?
C21 C20 C24 128.4(2) . . ?
C22 C21 C20 106.4(2) . . ?
N14 C22 C21 107.8(2) . . ?
N14 C22 C23 122.7(2) . . ?
C21 C22 C23 129.4(2) . . ?
C29 C24 C25 118.5(2) . . ?
C29 C24 C20 120.4(2) . . ?
C25 C24 C20 121.1(2) . . ?
C26 C25 C24 120.6(2) . . ?
C25 C26 C27 120.1(3) . . ?
C28 C27 C26 119.9(3) . . ?
C27 C28 C29 120.4(2) . . ?
C28 C29 C24 120.4(2) . . ?
C32 N15 N12 109.71(17) . . ?
C32 N15 B1 131.07(19) . . ?
N12 N15 B1 119.17(18) . . ?
N12 C30 C31 109.62(19) . . ?
N12 C30 C34 122.2(2) . . ?
C31 C30 C34 128.2(2) . . ?
C32 C31 C30 106.1(2) . . ?
N15 C32 C31 107.8(2) . . ?
N15 C32 C33 123.1(2) . . ?
C31 C32 C33 129.0(2) . . ?
C35 C34 C39 119.4(2) . . ?
C35 C34 C30 120.7(2) . . ?
C39 C34 C30 119.9(2) . . ?
C34 C35 C36 120.6(2) . . ?
C37 C36 C35 119.6(3) . . ?
C38 C37 C36 120.1(2) . . ?
C37 C38 C39 120.5(3) . . ?
C38 C39 C34 119.8(3) . . ?
N15 B1 N14 109.90(18) . . ?
N15 B1 N13 109.66(18) . . ?
N14 B1 N13 107.79(18) . . ?
O3 C42 O3 180.000(3) 2_777 . ?
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 1.9305(19) . ?
Zn1 N12 2.035(2) . ?
Zn1 N10 2.0570(18) . ?
Zn1 N11 2.0594(18) . ?
N10 C10 1.345(3) . ?
N10 N13 1.382(2) . ?
N11 C20 1.343(3) . ?
N11 N14 1.375(3) . ?
N12 C30 1.338(3) . ?
N12 N15 1.378(2) . ?
N9 C8 1.365(3) . ?
N9 C4 1.374(3) . ?
C8 N7 1.315(3) . ?
N7 C5 1.390(3) . ?
C5 C4 1.380(3) . ?
C5 C6 1.406(3) . ?
C6 N1 1.339(3) . ?
C6 N6 1.344(3) . ?
N1 C2 1.359(3) . ?
C2 N3 1.342(3) . ?
C2 N2 1.354(3) . ?
N3 C4 1.345(3) . ?
N13 C12 1.349(3) . ?
N13 B1 1.555(3) . ?
C10 C11 1.397(3) . ?
C10 C14 1.473(3) . ?
C11 C12 1.368(3) . ?
C12 C13 1.496(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.385(4) . ?
C17 C18 1.379(4) . ?
C18 C19 1.382(3) . ?
N14 C22 1.352(3) . ?
N14 B1 1.550(3) . ?
C20 C21 1.397(3) . ?
C20 C24 1.470(3) . ?
C21 C22 1.373(4) . ?
C22 C23 1.494(3) . ?
C24 C29 1.394(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.380(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.373(4) . ?
C28 C29 1.385(4) . ?
N15 C32 1.349(3) . ?
N15 B1 1.542(3) . ?
C30 C31 1.397(3) . ?
C30 C34 1.479(3) . ?
C31 C32 1.380(3) . ?
C32 C33 1.494(3) . ?
C34 C35 1.380(3) . ?
C34 C39 1.394(3) . ?
C35 C36 1.391(3) . ?
C36 C37 1.380(4) . ?
C37 C38 1.377(5) . ?
C38 C39 1.383(4) . ?
O1 C40 1.421(3) . ?
O2 C41 1.411(4) . ?
C42 O3 1.190(4) 2_777 ?
C42 O3 1.190(4) . ?
