#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179469 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336658.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_4336658
loop_
_publ_author_name
'Kiyomi Ehama'
'Yusuke Ohmichi'
'Soichiro Sakamoto'
'Takeshi Fujinami'
'Naohide Matsumoto'
'Naotaka Mochida'
'Takayuki Ishida'
'Yukinari Sunatsuki'
'Masanobu Tsuchimoto'
'Nazzareno Re'
_publ_contact_author_email       naohide@aster.sci.kumamoto-u.ac.jp
_publ_contact_author_fax         +81-96-342-3390
_publ_contact_author_name        'Naohide Matsumoto'
_publ_contact_author_phone       +81-96-342-3390
_publ_section_title
;
 Synthesis, Structure, Luminescent, and Magnetic Properties of
 Carbonato-Bridged ZnII2LnIII2 Complexes [(μ4-CO3)2{ZnIILnLnIII(NO3)}2]
 (LnIII= GdIII, TbIII, DyIII;
 L1=N,N'-Bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato,
 L2=N,N'-Bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12828
_journal_page_last               12841
_journal_paper_doi               10.1021/ic4022273
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C23 H26 N3 O11 Tb Zn'
_chemical_formula_sum            'C23 H26 N3 O11 Tb Zn'
_chemical_formula_weight         744.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.250(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.6741(10)
_cell_length_b                   10.5066(8)
_cell_length_c                   20.9761(15)
_cell_measurement_reflns_used    15954
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.25
_cell_volume                     2572.8(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23630
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       block
_exptl_crystal_F_000             1472.00
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.103
_refine_diff_density_max         2.840
_refine_diff_density_min         -2.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4658
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0027Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                4658
_reflns_number_total             5875
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic4022273_si_002_3.cif
_cod_data_source_block           ZnTb1
_cod_original_cell_volume        2572.8(4)
_cod_database_code               4336658
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
Tb1 Tb 0.87878(3) 0.63490(3) 0.507960(10) 0.02994(11) Uani 1.0 4 d .
Zn1 Zn 0.72497(7) 0.50576(7) 0.38247(3) 0.0342(3) Uani 1.0 4 d .
O1 O 0.8047(4) 0.4903(5) 0.5941(2) 0.0375(13) Uani 1.0 4 d .
O2 O 0.7147(4) 0.5240(4) 0.48067(19) 0.0312(12) Uani 1.0 4 d .
O3 O 0.8312(4) 0.6593(5) 0.4006(2) 0.0358(13) Uani 1.0 4 d .
O4 O 1.0122(4) 0.7724(5) 0.4460(2) 0.0370(13) Uani 1.0 4 d .
O5 O 0.8387(5) 0.3637(5) 0.3771(3) 0.0401(14) Uani 1.0 4 d .
O6 O 0.9464(4) 0.4488(5) 0.4559(2) 0.0349(12) Uani 1.0 4 d .
O7 O 1.0055(4) 0.2771(5) 0.4081(2) 0.0371(13) Uani 1.0 4 d .
O8 O 0.7426(5) 0.7431(5) 0.5842(3) 0.0432(15) Uani 1.0 4 d .
O9 O 0.8065(5) 0.8573(5) 0.5070(3) 0.0453(16) Uani 1.0 4 d .
O10 O 0.7016(6) 0.9442(6) 0.5814(3) 0.066(2) Uani 1.0 4 d .
O11 O 0.6499(9) 0.0260(19) 0.2940(5) 0.207(7) Uani 1.0 4 d .
N1 N 0.5687(5) 0.4145(6) 0.3839(3) 0.0380(16) Uani 1.0 4 d .
N2 N 0.7156(6) 0.5651(7) 0.2880(3) 0.0453(18) Uani 1.0 4 d .
N3 N 0.7492(6) 0.8514(6) 0.5586(3) 0.0407(18) Uani 1.0 4 d .
C1 C 0.8346(7) 0.5065(7) 0.6610(3) 0.0390(19) Uani 1.0 4 d .
C2 C 0.7083(6) 0.4190(6) 0.5798(4) 0.0346(18) Uani 1.0 4 d .
C3 C 0.6567(7) 0.3362(8) 0.6223(4) 0.046(2) Uani 1.0 4 d .
C4 C 0.5609(8) 0.2676(9) 0.6029(4) 0.062(3) Uani 1.0 4 d .
C5 C 0.5216(7) 0.2788(9) 0.5415(4) 0.057(3) Uani 1.0 4 d .
C6 C 0.5731(7) 0.3626(6) 0.4973(4) 0.0365(19) Uani 1.0 4 d .
C7 C 0.6655(6) 0.4377(6) 0.5176(3) 0.0326(17) Uani 1.0 4 d .
C8 C 0.5257(7) 0.3624(6) 0.4339(4) 0.0374(19) Uani 1.0 4 d .
C9 C 0.5037(7) 0.3916(9) 0.3240(4) 0.052(3) Uani 1.0 4 d .
C10 C 0.5813(9) 0.3883(9) 0.2668(5) 0.061(3) Uani 1.0 4 d .
C11 C 0.6266(8) 0.5147(10) 0.2455(4) 0.065(3) Uani 1.0 4 d .
C12 C 0.7949(8) 0.6295(7) 0.2618(4) 0.045(3) Uani 1.0 4 d .
C13 C 0.8921(7) 0.6922(7) 0.2909(3) 0.041(2) Uani 1.0 4 d .
C14 C 0.9732(7) 0.7476(7) 0.2502(3) 0.043(2) Uani 1.0 4 d .
C15 C 1.0670(7) 0.8107(8) 0.2737(4) 0.048(3) Uani 1.0 4 d .
C16 C 1.0817(7) 0.8242(7) 0.3396(4) 0.043(2) Uani 1.0 4 d .
C17 C 1.0029(6) 0.7699(6) 0.3798(3) 0.0360(18) Uani 1.0 4 d .
C18 C 0.9058(6) 0.7031(6) 0.3579(3) 0.0350(18) Uani 1.0 4 d .
C19 C 1.0937(8) 0.8617(8) 0.4716(4) 0.052(3) Uani 1.0 4 d .
C20 C 0.9271(6) 0.3615(6) 0.4125(3) 0.0347(18) Uani 1.0 4 d .
C21 C 0.8250(8) 0.0290(10) 0.3457(5) 0.065(3) Uani 1.0 4 d .
C22 C 0.6973(10) 0.0357(12) 0.3427(5) 0.082(4) Uani 1.0 4 d .
C23 C 0.6297(10) 0.0502(13) 0.4039(5) 0.094(5) Uani 1.0 4 d .
H1 H 0.8985 0.5636 0.6649 0.0468 Uiso 1.0 4 calc R
H2 H 0.7702 0.5408 0.6836 0.0468 Uiso 1.0 4 calc R
H3 H 0.8547 0.4253 0.6788 0.0468 Uiso 1.0 4 calc R
H4 H 0.6863 0.3263 0.6632 0.0548 Uiso 1.0 4 calc R
H5 H 0.5242 0.2131 0.6312 0.0738 Uiso 1.0 4 calc R
H6 H 0.4582 0.2313 0.5288 0.0689 Uiso 1.0 4 calc R
H7 H 0.4573 0.3185 0.4277 0.0448 Uiso 1.0 4 calc R
H8 H 0.4634 0.3112 0.3274 0.0628 Uiso 1.0 4 calc R
H9 H 0.4488 0.4600 0.3183 0.0628 Uiso 1.0 4 calc R
H10 H 0.6462 0.3347 0.2775 0.0736 Uiso 1.0 4 calc R
H11 H 0.5387 0.3503 0.2318 0.0737 Uiso 1.0 4 calc R
H12 H 0.5646 0.5761 0.2447 0.0776 Uiso 1.0 4 calc R
H13 H 0.6589 0.5069 0.2032 0.0777 Uiso 1.0 4 calc R
H14 H 0.7897 0.6371 0.2177 0.0537 Uiso 1.0 4 calc R
H15 H 0.9639 0.7387 0.2064 0.0515 Uiso 1.0 4 calc R
H16 H 1.1194 0.8470 0.2458 0.0581 Uiso 1.0 4 calc R
H17 H 1.1440 0.8685 0.3562 0.0511 Uiso 1.0 4 calc R
H18 H 1.0909 0.9396 0.4477 0.0627 Uiso 1.0 4 calc R
H19 H 1.0771 0.8790 0.5155 0.0627 Uiso 1.0 4 calc R
H20 H 1.1688 0.8251 0.4683 0.0628 Uiso 1.0 4 calc R
H21 H 0.8556 0.0945 0.3188 0.0783 Uiso 1.0 4 calc R
H22 H 0.8510 0.0420 0.3886 0.0783 Uiso 1.0 4 calc R
H23 H 0.8505 -0.0526 0.3309 0.0784 Uiso 1.0 4 calc R
H24 H 0.5829 -0.0236 0.4107 0.1126 Uiso 1.0 4 calc R
H25 H 0.6815 0.0604 0.4392 0.1126 Uiso 1.0 4 calc R
H26 H 0.5817 0.1242 0.4005 0.1125 Uiso 1.0 4 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Tb1 O2 65.58(15) yes . .
O1 Tb1 O3 132.75(16) yes . .
O1 Tb1 O4 160.25(15) yes . .
O1 Tb1 O6 87.09(15) yes . .
O1 Tb1 O6 80.97(15) yes . 3_766
O1 Tb1 O7 84.25(15) yes . 3_766
O1 Tb1 O8 66.33(15) yes . .
O1 Tb1 O9 117.11(16) yes . .
O1 Tb1 C20 82.00(17) yes . 3_766
O2 Tb1 O3 67.83(16) yes . .
O2 Tb1 O4 132.96(15) yes . .
O2 Tb1 O6 75.39(16) yes . .
O2 Tb1 O6 127.57(16) yes . 3_766
O2 Tb1 O7 147.03(15) yes . 3_766
O2 Tb1 O8 81.99(16) yes . .
O2 Tb1 O9 101.03(17) yes . .
O2 Tb1 C20 145.03(17) yes . 3_766
O3 Tb1 O4 65.13(16) yes . .
O3 Tb1 O6 74.05(16) yes . .
O3 Tb1 O6 123.83(16) yes . 3_766
O3 Tb1 O7 142.88(16) yes . 3_766
O3 Tb1 O8 114.40(16) yes . .
O3 Tb1 O9 78.99(16) yes . .
O3 Tb1 C20 139.51(18) yes . 3_766
O4 Tb1 O6 91.59(15) yes . .
O4 Tb1 O6 80.86(15) yes . 3_766
O4 Tb1 O7 78.96(15) yes . 3_766
O4 Tb1 O8 117.69(15) yes . .
O4 Tb1 O9 70.35(17) yes . .
O4 Tb1 C20 78.32(17) yes . 3_766
O6 Tb1 O6 63.21(15) yes . 3_766
O6 Tb1 O7 117.84(16) yes . 3_766
O6 Tb1 O8 150.60(16) yes . .
O6 Tb1 O9 152.10(16) yes . .
O6 Tb1 C20 90.87(17) yes . 3_766
O6 Tb1 O7 54.63(16) yes 3_766 3_766
O6 Tb1 O8 120.87(16) yes 3_766 .
O6 Tb1 O9 130.57(17) yes 3_766 .
O6 Tb1 C20 27.66(17) yes 3_766 3_766
O7 Tb1 O8 73.54(16) yes 3_766 .
O7 Tb1 O9 80.42(17) yes 3_766 .
O7 Tb1 C20 26.97(17) yes 3_766 3_766
O8 Tb1 O9 50.81(16) yes . .
O8 Tb1 C20 97.27(18) yes . 3_766
O9 Tb1 C20 105.38(18) yes . 3_766
O2 Zn1 O3 77.46(18) yes . .
O2 Zn1 O5 99.56(19) yes . .
O2 Zn1 N1 88.5(2) yes . .
O2 Zn1 N2 156.4(3) yes . .
O3 Zn1 O5 101.2(2) yes . .
O3 Zn1 N1 152.8(3) yes . .
O3 Zn1 N2 88.3(3) yes . .
O5 Zn1 N1 104.0(3) yes . .
O5 Zn1 N2 101.7(3) yes . .
N1 Zn1 N2 96.3(3) yes . .
Tb1 O1 C1 122.7(4) yes . .
Tb1 O1 C2 116.9(4) yes . .
C1 O1 C2 117.7(5) yes . .
Tb1 O2 Zn1 103.96(18) yes . .
Tb1 O2 C7 124.1(4) yes . .
Zn1 O2 C7 123.0(4) yes . .
Tb1 O3 Zn1 103.38(19) yes . .
Tb1 O3 C18 122.2(4) yes . .
Zn1 O3 C18 122.6(4) yes . .
Tb1 O4 C17 117.5(4) yes . .
Tb1 O4 C19 126.6(4) yes . .
C17 O4 C19 115.7(6) yes . .
Zn1 O5 C20 121.2(5) yes . .
Tb1 O6 Tb1 116.79(18) yes . 3_766
Tb1 O6 C20 146.9(5) yes . .
Tb1 O6 C20 96.2(4) yes 3_766 .
Tb1 O7 C20 94.6(4) yes 3_766 .
Tb1 O8 N3 95.6(4) yes . .
Tb1 O9 N3 97.3(4) yes . .
Zn1 N1 C8 124.0(5) yes . .
Zn1 N1 C9 120.8(5) yes . .
C8 N1 C9 114.9(6) yes . .
Zn1 N2 C11 120.4(5) yes . .
Zn1 N2 C12 122.4(5) yes . .
C11 N2 C12 116.3(7) yes . .
O8 N3 O9 116.0(6) yes . .
O8 N3 O10 121.7(7) yes . .
O9 N3 O10 122.3(6) yes . .
O1 C2 C3 123.8(7) yes . .
O1 C2 C7 114.2(6) yes . .
C3 C2 C7 122.0(7) yes . .
C2 C3 C4 119.3(7) yes . .
C3 C4 C5 119.7(8) yes . .
C4 C5 C6 121.9(8) yes . .
C5 C6 C7 118.7(7) yes . .
C5 C6 C8 116.3(7) yes . .
C7 C6 C8 125.0(6) yes . .
O2 C7 C2 118.9(6) yes . .
O2 C7 C6 122.9(6) yes . .
C2 C7 C6 118.2(6) yes . .
N1 C8 C6 127.1(7) yes . .
N1 C9 C10 111.8(7) yes . .
C9 C10 C11 115.5(8) yes . .
N2 C11 C10 112.9(7) yes . .
N2 C12 C13 129.1(7) yes . .
C12 C13 C14 117.6(6) yes . .
C12 C13 C18 122.7(7) yes . .
C14 C13 C18 119.7(7) yes . .
C13 C14 C15 121.5(7) yes . .
C14 C15 C16 119.9(7) yes . .
C15 C16 C17 119.0(7) yes . .
O4 C17 C16 123.7(6) yes . .
O4 C17 C18 113.2(6) yes . .
C16 C17 C18 123.1(6) yes . .
O3 C18 C13 124.5(7) yes . .
O3 C18 C17 118.7(6) yes . .
C13 C18 C17 116.8(6) yes . .
Tb1 C20 O5 178.1(5) yes 3_766 .
Tb1 C20 O6 56.1(4) yes 3_766 .
Tb1 C20 O7 58.4(4) yes 3_766 .
O5 C20 O6 122.0(6) yes . .
O5 C20 O7 123.4(6) yes . .
O6 C20 O7 114.5(6) yes . .
O11 C22 C21 120.2(11) yes . .
O11 C22 C23 120.3(11) yes . .
C21 C22 C23 119.5(9) yes . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Tb1 O1 2.518(5) yes .
Tb1 O2 2.312(5) yes .
Tb1 O3 2.332(5) yes .
Tb1 O4 2.494(5) yes .
Tb1 O6 2.376(5) yes .
Tb1 O6 2.345(5) yes 3_766
Tb1 O7 2.400(5) yes 3_766
Tb1 O8 2.529(5) yes .
Tb1 O9 2.484(5) yes .
Tb1 C20 2.809(7) yes 3_766
Zn1 O2 2.073(4) yes .
Zn1 O3 2.069(5) yes .
Zn1 O5 2.001(5) yes .
Zn1 N1 2.062(6) yes .
Zn1 N2 2.079(6) yes .
O1 C1 1.454(8) yes .
O1 C2 1.383(8) yes .
O2 C7 1.324(8) yes .
O3 C18 1.333(8) yes .
O4 C17 1.392(8) yes .
O4 C19 1.439(10) yes .
O5 C20 1.269(9) yes .
O6 C20 1.312(8) yes .
O7 C20 1.278(9) yes .
O8 N3 1.260(8) yes .
O9 N3 1.276(9) yes .
O10 N3 1.221(9) yes .
O11 C22 1.165(15) yes .
N1 C8 1.286(9) yes .
N1 C9 1.485(10) yes .
N2 C11 1.465(11) yes .
N2 C12 1.275(10) yes .
C2 C3 1.385(11) yes .
C2 C7 1.410(9) yes .
C3 C4 1.390(12) yes .
C4 C5 1.371(12) yes .
C5 C6 1.415(11) yes .
C6 C7 1.401(10) yes .
C6 C8 1.439(10) yes .
C9 C10 1.507(12) yes .
C10 C11 1.498(14) yes .
C12 C13 1.445(11) yes .
C13 C14 1.404(10) yes .
C13 C18 1.419(9) yes .
C14 C15 1.369(11) yes .
C15 C16 1.401(10) yes .
C16 C17 1.374(10) yes .
C17 C18 1.408(10) yes .
C21 C22 1.493(15) yes .
C22 C23 1.518(16) yes .
C1 H1 0.960 no .
C1 H2 0.960 no .
C1 H3 0.960 no .
C3 H4 0.930 no .
C4 H5 0.930 no .
C5 H6 0.930 no .
C8 H7 0.930 no .
C9 H8 0.970 no .
C9 H9 0.970 no .
C10 H10 0.970 no .
C10 H11 0.970 no .
C11 H12 0.970 no .
C11 H13 0.970 no .
C12 H14 0.930 no .
C14 H15 0.930 no .
C15 H16 0.930 no .
C16 H17 0.930 no .
C19 H18 0.960 no .
C19 H19 0.960 no .
C19 H20 0.960 no .
C21 H21 0.960 no .
C21 H22 0.960 no .
C21 H23 0.960 no .
C23 H24 0.960 no .
C23 H25 0.960 no .
C23 H26 0.960 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Zn1 O6 3.063(5) no .
Zn1 C6 3.354(7) no .
Zn1 C10 3.192(10) no .
Zn1 C13 3.372(7) no .
O1 O4 3.594(7) no 3_766
O1 C17 3.579(8) no 3_766
O2 C8 2.949(9) no .
O2 C20 3.337(8) no .
O3 C12 2.957(9) no .
O3 C20 3.333(8) no .
O6 C1 3.581(8) no 3_766
O6 C7 3.532(8) no .
O6 C18 3.403(8) no .
O7 N3 3.240(8) no 3_766
O7 C1 3.283(9) no 3_766
O7 C19 3.141(10) no 3_766
O8 C1 3.149(9) no .
O8 C2 3.429(8) no .
O9 C19 3.437(11) no .
N1 C7 3.028(9) no .
N1 C11 3.164(10) no .
N2 C9 3.166(11) no .
N2 C18 3.026(9) no .
C1 C3 2.856(11) no .
C1 C17 3.576(10) no 3_766
C1 C20 3.476(10) no 3_766
C2 C5 2.749(11) no .
C3 C6 2.807(11) no .
C3 C16 3.575(11) no 3_766
C4 C7 2.813(11) no .
C8 C10 3.578(12) no .
C10 C12 3.558(13) no .
C13 C16 2.801(11) no .
C14 C17 2.750(9) no .
C15 C18 2.823(11) no .
C16 C19 2.799(11) no .
C19 C20 3.387(11) no 3_766
O2 C5 3.481(10) no 3_666
O2 C6 3.596(9) no 3_666
O2 C8 3.544(9) no 3_666
O5 C15 3.399(9) no 2_745
O5 C21 3.581(11) no .
O7 C14 3.345(8) no 2_745
O7 C21 3.595(11) no .
O8 C8 3.342(9) no 3_666
O9 C19 3.205(10) no 3_776
O10 C11 3.582(10) no 4_565
O10 C19 3.335(11) no 3_776
O11 C1 3.550(12) no 4_554
O11 C9 3.360(15) no 2_645
O11 C10 3.312(16) no 2_645
O11 C11 3.331(14) no 2_645
N3 C19 3.586(10) no 3_776
C1 O11 3.550(12) no 4_555
C1 C14 3.573(10) no 4_565
C2 C8 3.579(10) no 3_666
C5 O2 3.481(10) no 3_666
C6 O2 3.596(9) no 3_666
C6 C6 3.355(10) no 3_666
C6 C7 3.500(10) no 3_666
C6 C8 3.431(10) no 3_666
C7 C6 3.500(10) no 3_666
C7 C8 3.233(10) no 3_666
C8 O2 3.544(9) no 3_666
C8 O8 3.342(9) no 3_666
C8 C2 3.579(10) no 3_666
C8 C6 3.431(10) no 3_666
C8 C7 3.233(10) no 3_666
C8 C23 3.555(15) no .
C9 O11 3.360(15) no 2_655
C10 O11 3.312(16) no 2_655
C11 O10 3.582(10) no 4_564
C11 O11 3.331(14) no 2_655
C14 O7 3.345(8) no 2_755
C14 C1 3.573(10) no 4_564
C15 O5 3.399(9) no 2_755
C17 C21 3.496(12) no 1_565
C18 C21 3.561(12) no 1_565
C19 O9 3.205(10) no 3_776
C19 O10 3.335(11) no 3_776
C19 N3 3.586(10) no 3_776
C21 O5 3.581(11) no .
C21 O7 3.595(11) no .
C21 C17 3.496(12) no 1_545
C21 C18 3.561(12) no 1_545
C23 C8 3.555(15) no .
