#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121200.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_4121200
loop_
_publ_author_name
'Takuya Hashimoto'
'Alberto Osuna Gálvez'
'Keiji Maruoka'
_publ_section_title
;
 In Situ Assembled Boronate Ester Assisted Chiral Carboxylic Acid
 Catalyzed Asymmetric Trans-Aziridinations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17667
_journal_page_last               17670
_journal_paper_doi               10.1021/ja407764u
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C33 H34 B Li N2 O6'
_chemical_formula_sum            'C33 H34 B Li N2 O6'
_chemical_formula_weight         572.39
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_cell_angle_alpha                113.259(6)
_cell_angle_beta                 97.630(6)
_cell_angle_gamma                94.944(6)
_cell_formula_units_Z            1
_cell_length_a                   6.3104(6)
_cell_length_b                   11.2957(10)
_cell_length_c                   11.5156(11)
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.25
_cell_volume                     738.74(13)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7537
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             302.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2770
_reflns_number_gt                3215
_reflns_number_total             4319
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja407764u_si_002.cif
_cod_data_source_block           3408
_cod_original_cell_volume        738.74(12)
_cod_database_code               4121200
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +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
O1 O -0.0134(7) 0.6224(5) 0.2854(5) 0.0243(11) Uani 1.0 1 d .
O2 O -0.2519(7) 0.6890(5) 0.1599(4) 0.0223(11) Uani 1.0 1 d .
O3 O 0.1466(7) 0.7364(5) 0.1723(4) 0.0210(10) Uani 1.0 1 d .
O4 O 0.4250(8) 0.8807(5) 0.1854(5) 0.0264(11) Uani 1.0 1 d .
O5 O 0.4232(8) 0.6528(5) -0.0950(5) 0.0304(12) Uani 1.0 1 d .
O6 O 0.7898(8) 0.8797(5) 0.0157(5) 0.0326(12) Uani 1.0 1 d .
N1 N 1.0686(9) 0.9711(6) -0.0426(6) 0.0277(14) Uani 1.0 1 d .
N2 N 0.4043(12) 0.5101(6) -0.3021(6) 0.0341(16) Uani 1.0 1 d .
C1 C 0.0106(11) 0.8766(7) 0.3564(6) 0.0203(14) Uani 1.0 1 d .
C2 C -0.3556(11) 0.5709(6) 0.1578(6) 0.0202(14) Uani 1.0 1 d .
C3 C -0.5573(12) 0.7596(7) 0.5322(7) 0.0267(15) Uani 1.0 1 d .
C4 C 0.5111(13) 0.5895(8) -0.1846(7) 0.0307(17) Uani 1.0 1 d .
C5 C -0.4009(13) 0.2150(8) 0.2483(7) 0.0314(17) Uani 1.0 1 d .
C6 C -0.2173(11) 0.4254(7) 0.2727(6) 0.0242(15) Uani 1.0 1 d .
C7 C -0.4098(12) 0.3411(7) 0.2524(6) 0.0258(15) Uani 1.0 1 d .
C8 C -0.2031(12) 0.7547(8) 0.6359(7) 0.0302(17) Uani 1.0 1 d .
C9 C -0.3021(11) 0.6426(7) 0.4046(6) 0.0227(15) Uani 1.0 1 d .
C10 C -0.1560(11) 0.6802(7) 0.5196(7) 0.0252(15) Uani 1.0 1 d .
C11 C -0.5402(12) 0.3659(7) -0.0288(7) 0.0270(16) Uani 1.0 1 d .
C12 C -0.3502(12) 0.4546(7) 0.0322(6) 0.0248(16) Uani 1.0 1 d .
C13 C -0.5059(12) 0.6814(7) 0.4136(7) 0.0266(16) Uani 1.0 1 d .
C14 C -0.3626(12) 0.2412(8) -0.1998(7) 0.0285(16) Uani 1.0 1 d .
C15 C -0.0942(11) 0.9487(7) 0.4588(6) 0.0224(14) Uani 1.0 1 d .
C16 C 0.1996(11) 0.9371(7) 0.3450(7) 0.0255(16) Uani 1.0 1 d .
C17 C 0.2735(11) 0.8513(7) 0.2299(7) 0.0224(15) Uani 1.0 1 d .
C18 C 0.2986(12) 1.0613(7) 0.4322(7) 0.0259(16) Uani 1.0 1 d .
C19 C -0.4057(12) 0.7946(7) 0.6433(7) 0.0277(16) Uani 1.0 1 d .
C20 C 0.0035(13) 1.0728(7) 0.5459(7) 0.0297(17) Uani 1.0 1 d .
C21 C 0.2027(11) 1.1282(8) 0.5330(7) 0.0278(16) Uani 1.0 1 d .
C22 C -0.1675(12) 0.4377(7) -0.0234(7) 0.0275(16) Uani 1.0 1 d .
C23 C -0.1721(12) 0.3315(8) -0.1384(7) 0.0280(16) Uani 1.0 1 d .
C24 C -0.2270(11) 0.5631(7) 0.2804(6) 0.0202(14) Uani 1.0 1 d .
C25 C -0.0183(12) 0.3830(7) 0.2937(7) 0.0291(17) Uani 1.0 1 d .
C26 C -0.5465(13) 0.2600(8) -0.1419(7) 0.0316(17) Uani 1.0 1 d .
C27 C 0.9698(12) 0.8811(7) -0.0115(7) 0.0276(16) Uani 1.0 1 d .
C28 C -0.2001(13) 0.1780(7) 0.2714(8) 0.0333(18) Uani 1.0 1 d .
C29 C -0.0160(12) 0.2637(8) 0.2932(7) 0.0315(18) Uani 1.0 1 d .
C30 C 1.2778(12) 0.9620(9) -0.0784(8) 0.0335(18) Uani 1.0 1 d .
C31 C 0.9601(14) 1.0769(8) -0.0494(8) 0.0358(19) Uani 1.0 1 d .
C32 C 0.5257(16) 0.4493(9) -0.4070(8) 0.043(2) Uani 1.0 1 d .
C33 C 0.1699(14) 0.4988(9) -0.3317(8) 0.045(3) Uani 1.0 1 d .
B1 B -0.0434(13) 0.7290(8) 0.2453(8) 0.0231(17) Uani 1.0 1 d .
Li1 Li 0.591(3) 0.7811(14) 0.0730(13) 0.037(3) Uani 1.0 1 d .
H1 H -0.5092 0.5791 0.1681 0.0243 Uiso 1.0 1 calc R
H2 H -0.6944 0.7883 0.5363 0.0320 Uiso 1.0 1 calc R
H3 H 0.6644 0.5978 -0.1691 0.0368 Uiso 1.0 1 calc R
H4 H -0.5303 0.1561 0.2300 0.0376 Uiso 1.0 1 calc R
H5 H -0.5458 0.3691 0.2415 0.0309 Uiso 1.0 1 calc R
H6 H -0.0982 0.7794 0.7119 0.0362 Uiso 1.0 1 calc R
H7 H -0.0180 0.6527 0.5165 0.0302 Uiso 1.0 1 calc R
H8 H -0.6664 0.3791 0.0085 0.0324 Uiso 1.0 1 calc R
H9 H -0.6118 0.6543 0.3378 0.0319 Uiso 1.0 1 calc R
H10 H -0.3667 0.1687 -0.2789 0.0342 Uiso 1.0 1 calc R
H11 H -0.2295 0.9122 0.4673 0.0269 Uiso 1.0 1 calc R
H12 H 0.4312 1.0990 0.4216 0.0311 Uiso 1.0 1 calc R
H13 H -0.4399 0.8457 0.7245 0.0333 Uiso 1.0 1 calc R
H14 H -0.0649 1.1208 0.6149 0.0357 Uiso 1.0 1 calc R
H15 H 0.2703 1.2122 0.5945 0.0333 Uiso 1.0 1 calc R
H16 H -0.0388 0.4989 0.0171 0.0329 Uiso 1.0 1 calc R
H17 H -0.0460 0.3197 -0.1759 0.0336 Uiso 1.0 1 calc R
H18 H 0.1137 0.4382 0.3082 0.0349 Uiso 1.0 1 calc R
H19 H -0.6757 0.1991 -0.1814 0.0379 Uiso 1.0 1 calc R
H20 H 1.0464 0.8126 -0.0105 0.0331 Uiso 1.0 1 calc R
H21 H -0.1906 0.0948 0.2722 0.0400 Uiso 1.0 1 calc R
H22 H 0.1201 0.2375 0.3086 0.0378 Uiso 1.0 1 calc R
H23 H 1.2707 0.8810 -0.1548 0.0401 Uiso 1.0 1 calc R
H24 H 1.3827 0.9623 -0.0075 0.0401 Uiso 1.0 1 calc R
H25 H 1.3228 1.0366 -0.0974 0.0401 Uiso 1.0 1 calc R
H26 H 0.8384 1.0852 -0.0033 0.0430 Uiso 1.0 1 calc R
H27 H 0.9062 1.0586 -0.1395 0.0430 Uiso 1.0 1 calc R
H28 H 1.0623 1.1585 -0.0098 0.0430 Uiso 1.0 1 calc R
H29 H 0.4705 0.3558 -0.4517 0.0520 Uiso 1.0 1 calc R
H30 H 0.6796 0.4617 -0.3706 0.0520 Uiso 1.0 1 calc R
H31 H 0.5071 0.4901 -0.4678 0.0520 Uiso 1.0 1 calc R
H32 H 0.1299 0.5843 -0.3196 0.0537 Uiso 1.0 1 calc R
H33 H 0.1047 0.4676 -0.2744 0.0537 Uiso 1.0 1 calc R
H34 H 0.1173 0.4369 -0.4212 0.0537 Uiso 1.0 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 0.0181 0.0091
;
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)
;
B B 0.0090 0.0039
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Li Li 0.0008 0.0003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
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
C10 O1 B42 109.8(6) yes . .
C10 O1 Li43 119.7(6) yes . 1_455
B42 O1 Li43 130.1(7) yes . 1_455
C25 O2 B42 111.5(5) yes . .
C25 O3 Li43 132.3(7) yes . .
C36 O4 Li43 140.5(8) yes . .
C33 O5 B42 105.8(6) yes . .
C12 O6 Li43 122.4(7) yes . .
C36 N7 C39 121.6(8) yes . .
C36 N7 C40 120.6(7) yes . .
C39 N7 C40 117.7(8) yes . .
C12 N8 C41 119.9(7) yes . .
C12 N8 C44 119.8(7) yes . .
C41 N8 C44 119.7(6) yes . .
C23 C9 C24 117.6(6) yes . .
C23 C9 B42 133.2(7) yes . .
C24 C9 B42 109.2(6) yes . .
O1 C10 C20 111.4(6) yes . .
O1 C10 C33 103.2(5) yes . .
C20 C10 C33 113.9(6) yes . .
C21 C11 C27 119.2(7) yes . .
O6 C12 N8 124.2(8) yes . .
C15 C13 C37 119.2(7) yes . .
C15 C14 C33 120.1(7) yes . .
C15 C14 C34 118.5(8) yes . .
C33 C14 C34 121.3(6) yes . .
C13 C15 C14 120.1(7) yes . .
C18 C16 C27 119.8(7) yes . .
C18 C17 C21 116.9(6) yes . .
C18 C17 C33 117.6(6) yes . .
C21 C17 C33 125.6(6) yes . .
C16 C18 C17 122.7(7) yes . .
C20 C19 C35 120.7(7) yes . .
C10 C20 C19 117.8(7) yes . .
C10 C20 C30 122.3(6) yes . .
C19 C20 C30 119.9(6) yes . .
C11 C21 C17 121.5(7) yes . .
C32 C22 C35 118.8(6) yes . .
C9 C23 C28 119.3(7) yes . .
C9 C24 C25 109.4(6) yes . .
C9 C24 C26 123.2(7) yes . .
C25 C24 C26 127.4(7) yes . .
O2 C25 O3 122.5(6) yes . .
O2 C25 C24 111.6(7) yes . .
O3 C25 C24 125.8(6) yes . .
C24 C26 C29 119.1(7) yes . .
C11 C27 C16 119.9(7) yes . .
C23 C28 C29 120.7(7) yes . .
C26 C29 C28 119.9(6) yes . .
C20 C30 C32 120.0(6) yes . .
C22 C32 C30 120.4(7) yes . .
O5 C33 C10 101.5(6) yes . .
O5 C33 C14 108.9(6) yes . .
O5 C33 C17 108.2(5) yes . .
C10 C33 C14 115.5(5) yes . .
C10 C33 C17 114.0(6) yes . .
C14 C33 C17 108.2(7) yes . .
C14 C34 C38 119.7(7) yes . .
C19 C35 C22 120.2(7) yes . .
O4 C36 N7 125.5(8) yes . .
C13 C37 C38 119.0(8) yes . .
C34 C38 C37 123.4(8) yes . .
O1 B42 O2 111.7(6) yes . .
O1 B42 O5 105.5(6) yes . .
O1 B42 C9 118.2(7) yes . .
O2 B42 O5 105.3(6) yes . .
O2 B42 C9 98.1(6) yes . .
O5 B42 C9 117.3(7) yes . .
O1 Li43 O3 106.8(8) yes 1_655 .
O1 Li43 O4 110.6(7) yes 1_655 .
O1 Li43 O6 109.2(8) yes 1_655 .
O3 Li43 O4 114.8(8) yes . .
O3 Li43 O6 114.8(7) yes . .
O4 Li43 O6 100.4(7) yes . .
O1 C10 H10 109.366 no . .
C20 C10 H10 109.376 no . .
C33 C10 H10 109.366 no . .
C21 C11 H11 120.415 no . .
C27 C11 H11 120.412 no . .
O6 C12 H12 117.927 no . .
N8 C12 H12 117.919 no . .
C15 C13 H13 120.423 no . .
C37 C13 H13 120.422 no . .
C13 C15 H15 119.935 no . .
C14 C15 H15 119.928 no . .
C18 C16 H16 120.105 no . .
C27 C16 H16 120.111 no . .
C16 C18 H18 118.657 no . .
C17 C18 H18 118.662 no . .
C20 C19 H19 119.650 no . .
C35 C19 H19 119.647 no . .
C11 C21 H21 119.269 no . .
C17 C21 H21 119.268 no . .
C32 C22 H22 120.596 no . .
C35 C22 H22 120.601 no . .
C9 C23 H23 120.342 no . .
C28 C23 H23 120.345 no . .
C24 C26 H26 120.445 no . .
C29 C26 H26 120.448 no . .
C11 C27 H27 120.027 no . .
C16 C27 H27 120.023 no . .
C23 C28 H28 119.645 no . .
C29 C28 H28 119.648 no . .
C26 C29 H29 120.037 no . .
C28 C29 H29 120.036 no . .
C20 C30 H30 119.997 no . .
C32 C30 H30 119.996 no . .
C22 C32 H32 119.812 no . .
C30 C32 H32 119.810 no . .
C14 C34 H34 120.161 no . .
C38 C34 H34 120.157 no . .
C19 C35 H35 119.891 no . .
C22 C35 H35 119.883 no . .
O4 C36 H36 117.268 no . .
N7 C36 H36 117.274 no . .
C13 C37 H37 120.519 no . .
C38 C37 H37 120.510 no . .
C34 C38 H38 118.281 no . .
C37 C38 H38 118.283 no . .
N7 C39 H39A 109.473 no . .
N7 C39 H39B 109.473 no . .
N7 C39 H39C 109.471 no . .
H39A C39 H39B 109.470 no . .
H39A C39 H39C 109.468 no . .
H39B C39 H39C 109.472 no . .
N7 C40 H40A 109.461 no . .
N7 C40 H40B 109.468 no . .
N7 C40 H40C 109.471 no . .
H40A C40 H40B 109.474 no . .
H40A C40 H40C 109.473 no . .
H40B C40 H40C 109.480 no . .
N8 C41 H41A 109.470 no . .
N8 C41 H41B 109.475 no . .
N8 C41 H41C 109.465 no . .
H41A C41 H41B 109.474 no . .
H41A C41 H41C 109.472 no . .
H41B C41 H41C 109.471 no . .
N8 C44 H44A 109.471 no . .
N8 C44 H44B 109.469 no . .
N8 C44 H44C 109.470 no . .
H44A C44 H44B 109.472 no . .
H44A C44 H44C 109.472 no . .
H44B C44 H44C 109.473 no . .
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
O1 C10 1.424(9) yes .
O1 B42 1.451(9) yes .
O1 Li43 1.951(18) yes 1_455
O2 C25 1.329(8) yes .
O2 B42 1.568(10) yes .
O3 C25 1.223(10) yes .
O3 Li43 1.856(15) yes .
O4 C36 1.218(10) yes .
O4 Li43 1.954(18) yes .
O5 C33 1.437(8) yes .
O5 B42 1.468(12) yes .
O6 C12 1.233(9) yes .
O6 Li43 1.984(12) yes .
N7 C36 1.337(12) yes .
N7 C39 1.434(10) yes .
N7 C40 1.451(12) yes .
N8 C12 1.336(8) yes .
N8 C41 1.483(12) yes .
N8 C44 1.456(11) yes .
C9 C23 1.426(10) yes .
C9 C24 1.371(11) yes .
C9 B42 1.623(9) yes .
C10 C20 1.529(8) yes .
C10 C33 1.570(10) yes .
C11 C21 1.402(10) yes .
C11 C27 1.385(10) yes .
C13 C15 1.413(13) yes .
C13 C37 1.393(12) yes .
C14 C15 1.410(10) yes .
C14 C33 1.529(12) yes .
C14 C34 1.407(11) yes .
C16 C18 1.360(10) yes .
C16 C27 1.394(11) yes .
C17 C18 1.396(9) yes .
C17 C21 1.397(11) yes .
C17 C33 1.521(9) yes .
C19 C20 1.396(9) yes .
C19 C35 1.370(9) yes .
C20 C30 1.384(11) yes .
C22 C32 1.407(10) yes .
C22 C35 1.404(12) yes .
C23 C28 1.388(9) yes .
C24 C25 1.463(10) yes .
C24 C26 1.392(9) yes .
C26 C29 1.363(10) yes .
C28 C29 1.408(12) yes .
C30 C32 1.386(9) yes .
C34 C38 1.345(13) yes .
C37 C38 1.374(11) yes .
C10 H10 1.000 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C32 H32 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C39 H39A 0.980 no .
C39 H39B 0.980 no .
C39 H39C 0.980 no .
C40 H40A 0.980 no .
C40 H40B 0.980 no .
C40 H40C 0.980 no .
C41 H41A 0.980 no .
C41 H41B 0.980 no .
C41 H41C 0.980 no .
C44 H44A 0.980 no .
C44 H44B 0.980 no .
C44 H44C 0.980 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
O1 C17 3.113(10) no .
O1 C19 3.591(8) no .
O1 C21 3.540(10) no .
O1 C23 3.472(7) no .
O1 C24 3.579(7) no .
O1 C25 3.475(8) no .
O1 C30 2.937(8) no .
O2 O4 3.577(8) no 1_455
O2 O6 3.582(7) no .
O2 C10 3.487(9) no .
O2 C21 3.591(10) no 1_655
O2 C30 3.471(8) no .
O2 C33 3.585(10) no .
O2 C36 3.289(11) no 1_455
O2 Li43 3.236(16) no .
O3 C9 3.484(9) no .
O3 C13 3.592(10) no 1_665
O3 C26 3.030(8) no .
O3 C36 3.417(9) no 1_455
O3 C39 3.541(12) no 1_455
O3 B42 3.571(11) no .
O4 C12 3.334(8) no .
O4 C37 3.480(8) no 1_665
O4 C39 3.587(10) no 1_455
O4 C39 3.565(10) no .
O4 C40 2.793(12) no .
O5 C11 3.513(8) no 1_655
O5 C18 2.804(9) no .
O5 C20 3.148(7) no .
O5 C21 3.237(9) no 1_655
O5 C23 3.551(8) no .
O5 C24 3.452(10) no .
O5 C25 3.343(10) no .
O5 C30 3.289(8) no .
O5 C34 2.742(11) no .
O6 C10 3.543(10) no 1_655
O6 C20 3.433(11) no 1_655
O6 C41 3.600(10) no .
O6 C44 2.762(9) no .
C9 C17 3.426(11) no .
C9 C29 2.805(9) no .
C9 C33 3.442(10) no .
C10 C15 3.197(12) no .
C10 C21 3.029(10) no .
C11 C18 2.762(11) no .
C12 C20 3.461(13) no 1_655
C12 C30 3.552(13) no 1_655
C13 C34 2.792(11) no .
C14 C18 3.093(9) no .
C14 C19 3.564(10) no .
C14 C20 2.939(11) no .
C14 C21 3.507(11) no .
C14 C30 3.521(12) no .
C14 C37 2.800(12) no .
C15 C17 3.115(9) no .
C15 C19 3.360(12) no .
C15 C20 3.309(12) no .
C15 C38 2.747(11) no .
C16 C21 2.765(10) no .
C16 C41 3.534(13) no 1_456
C17 C23 3.371(11) no .
C17 C27 2.807(10) no .
C17 C34 3.463(11) no .
C17 B42 2.986(13) no .
C18 C23 3.374(12) no .
C18 C41 3.584(14) no 1_456
C18 B42 3.562(13) no .
C19 C32 2.772(11) no .
C19 C33 3.557(8) no .
C20 C22 2.790(9) no .
C20 B42 3.327(9) no .
C20 Li43 3.588(18) no 1_455
C22 C29 3.560(10) no 1_444
C22 C40 3.583(13) no 1_445
C23 C26 2.797(11) no .
C24 C28 2.742(11) no .
C25 C36 3.309(11) no 1_455
C29 C35 3.515(10) no 1_666
C30 C33 3.304(10) no .
C30 C35 2.785(10) no .
C30 B42 3.448(9) no .
C32 C40 3.540(14) no 1_445
O1 H12 3.4627 no 1_455
O1 H21 3.3503 no .
O1 H23 3.4154 no .
O1 H30 2.7241 no .
O1 H36 3.4687 no 1_455
O2 H10 2.9153 no 1_655
O2 H21 2.7720 no 1_655
O2 H30 2.6225 no .
O2 H36 2.5965 no 1_455
O3 H10 3.3984 no 1_655
O3 H13 2.9271 no 1_665
O3 H23 3.5349 no 1_655
O3 H26 2.8524 no .
O3 H36 2.8759 no 1_455
O3 H37 3.0278 no 1_665
O3 H39B 2.7116 no 1_455
O4 H12 3.0095 no .
O4 H16 3.4185 no 1_654
O4 H27 3.3301 no 1_654
O4 H37 2.9710 no 1_665
O4 H39A 3.5931 no 1_455
O4 H39B 2.8233 no 1_455
O4 H40A 2.4150 no .
O4 H40B 3.2810 no .
O4 H40C 3.5910 no .
O5 H10 3.1542 no .
O5 H11 3.0723 no 1_655
O5 H18 2.5499 no .
O5 H21 2.4858 no 1_655
O5 H30 2.8182 no .
O5 H34 2.3888 no .
O6 H10 3.4296 no 1_655
O6 H36 3.1351 no 1_455
O6 H39A 3.1143 no 1_455
O6 H39B 3.2773 no 1_455
O6 H44A 2.7590 no .
O6 H44B 2.7279 no .
N7 H13 3.5255 no 1_765
N7 H16 2.7873 no 1_654
N8 H29 3.0879 no 1_544
C9 H11 3.1114 no 1_655
C9 H21 3.5737 no 1_655
C9 H26 3.2785 no .
C9 H28 3.2885 no .
C9 H37 3.2759 no 1_565
C10 H15 3.0222 no .
C10 H19 2.6322 no .
C10 H21 2.7214 no .
C10 H30 2.7170 no .
C11 H16 3.2642 no .
C11 H18 3.0040 no 1_455
C11 H23 2.9357 no .
C11 H41C 3.1059 no 1_456
C12 H27 3.4480 no 1_654
C12 H41A 3.1240 no .
C12 H41B 2.4965 no .
C12 H41C 2.9964 no .
C12 H44A 2.6671 no .
C12 H44B 2.6653 no .
C12 H44C 3.2128 no .
C13 H26 3.0348 no 1_445
C13 H38 3.1987 no 1_455
C13 H38 3.2356 no .
C13 H39B 3.2107 no 1_345
C13 H40A 3.3191 no 1_445
C13 H41A 3.4272 no 1_456
C14 H10 3.0782 no .
C14 H13 3.3046 no .
C14 H18 2.9776 no .
C14 H38 3.2325 no .
C14 H41C 3.5157 no 1_456
C15 H10 3.2798 no .
C15 H19 3.2498 no .
C15 H34 3.3440 no 1_455
C15 H34 3.2840 no .
C15 H37 3.2837 no .
C15 H38 3.3311 no 1_455
C15 H41A 3.5300 no 1_456
C15 H41C 3.1313 no 1_456
C16 H11 3.2673 no .
C16 H11 3.5880 no 1_655
C16 H12 3.5019 no 1_456
C16 H23 3.1071 no .
C16 H39A 3.3789 no 1_456
C16 H40B 3.3245 no 1_456
C16 H41B 3.2979 no 1_456
C16 H41C 3.0598 no 1_456
C16 H44A 3.0937 no 1_556
C17 H10 2.6439 no .
C17 H11 3.2962 no .
C17 H15 3.0438 no .
C17 H16 3.2708 no .
C17 H23 2.8178 no .
C17 H41C 2.9473 no 1_456
C18 H11 3.0104 no 1_655
C18 H21 3.2430 no .
C18 H23 2.9705 no .
C18 H27 3.2387 no .
C18 H34 3.5974 no .
C18 H41B 3.3379 no 1_456
C18 H41C 2.9486 no 1_456
C18 H44A 2.9820 no 1_556
C19 H10 2.5427 no .
C19 H15 3.1031 no .
C19 H22 3.2632 no .
C19 H30 3.2640 no .
C19 H32 3.3032 no 1_455
C19 H39C 3.4856 no 1_345
C19 H40C 3.3717 no 1_345
C20 H12 3.3160 no 1_455
C20 H15 3.2685 no .
C20 H32 3.2550 no .
C20 H35 3.2601 no .
C21 H10 2.5946 no .
C21 H15 3.2602 no .
C21 H18 3.2397 no .
C21 H23 2.8061 no .
C21 H27 3.2646 no .
C21 H34 3.2002 no 1_455
C21 H41C 2.9786 no 1_456
C22 H19 3.2621 no .
C22 H28 3.0246 no 1_544
C22 H29 2.9809 no 1_444
C22 H30 3.2811 no .
C22 H39C 3.5559 no 1_345
C22 H40A 3.5493 no 1_445
C22 H40B 3.0057 no 1_445
C23 H11 3.4516 no 1_655
C23 H29 3.2838 no .
C23 H37 3.2159 no 1_565
C24 H11 3.2951 no 1_655
C24 H21 3.4791 no 1_655
C24 H23 3.2547 no .
C24 H29 3.2373 no .
C24 H37 3.3655 no 1_565
C25 H10 3.3314 no 1_655
C25 H13 3.5564 no 1_665
C25 H21 3.0406 no 1_655
C25 H26 2.7840 no .
C25 H36 2.7907 no 1_455
C25 H39B 3.5455 no 1_455
C26 H13 3.1894 no 1_665
C26 H22 3.3915 no 1_666
C26 H23 3.5992 no 1_655
C26 H28 3.2505 no .
C26 H37 3.5086 no 1_565
C26 H38 3.0740 no 1_565
C26 H41A 3.0837 no 1_566
C27 H18 3.2354 no .
C27 H21 3.2573 no .
C27 H23 3.0947 no .
C27 H39A 3.2149 no 1_356
C27 H40B 3.2880 no 1_456
C27 H41C 3.1275 no 1_456
C28 H22 3.2655 no 1_566
C28 H26 3.2621 no .
C28 H32 3.3911 no 1_566
C28 H35 3.2050 no 1_666
C28 H37 3.3381 no 1_565
C29 H22 3.1182 no 1_666
C29 H23 3.2886 no .
C29 H35 3.0315 no 1_666
C29 H37 3.5055 no 1_565
C29 H38 3.2775 no 1_565
C29 H41A 2.8828 no 1_566
C29 H44C 3.4167 no 1_566
C30 H10 3.3377 no .
C30 H12 3.0768 no 1_455
C30 H19 3.2601 no .
C30 H19 3.2883 no 1_655
C30 H22 3.2818 no .
C32 H12 3.3935 no 1_455
C32 H19 3.2994 no 1_655
C32 H28 3.1056 no 1_544
C32 H35 3.2798 no .
C32 H35 3.5960 no 1_655
C32 H40B 3.1599 no 1_445
C32 H40C 3.2252 no 1_445
C32 H41B 3.5868 no 1_455
C32 H44B 3.1673 no .
C33 H15 2.6969 no .
C33 H18 2.6076 no .
C33 H21 2.7772 no .
C33 H30 3.2398 no .
C33 H34 2.7226 no .
C34 H15 3.2819 no .
C34 H15 3.1241 no 1_655
C34 H18 3.1125 no .
C34 H37 3.2429 no .
C34 H40C 3.5499 no 1_445
C34 H44C 3.0768 no 1_556
C35 H29 2.9163 no 1_444
C35 H32 3.2852 no 1_455
C35 H32 3.2789 no .
C35 H39C 2.8432 no 1_345
C35 H40C 3.4078 no 1_345
C36 H12 3.2662 no .
C36 H16 2.8832 no 1_654
C36 H27 3.5860 no 1_654
C36 H37 3.5485 no 1_665
C36 H39A 2.6763 no .
C36 H39B 2.6746 no .
C36 H39C 3.2117 no .
C36 H40A 2.4883 no .
C36 H40B 2.9443 no .
C36 H40C 3.1294 no .
C37 H15 3.2771 no .
C37 H26 3.3365 no 1_445
C37 H34 3.2448 no .
C37 H40A 2.9661 no 1_445
C38 H13 3.2457 no .
C38 H13 3.4551 no 1_655
C38 H15 3.3156 no 1_655
C38 H40A 3.1588 no 1_445
C38 H40C 3.3338 no 1_445
C38 H44C 3.0422 no 1_556
C39 H13 3.3375 no 1_765
C39 H16 3.0684 no 1_654
C39 H27 3.0287 no 1_754
C39 H35 3.3365 no 1_765
C39 H36 2.5525 no .
C39 H40A 3.2745 no .
C39 H40A 3.5483 no 1_655
C39 H40B 2.7911 no .
C39 H40C 2.6115 no .
C40 H16 3.3478 no 1_654
C40 H27 3.4231 no 1_654
C40 H32 3.5786 no 1_665
C40 H35 3.3968 no 1_765
C40 H36 3.2688 no .
C40 H39A 3.0780 no .
C40 H39B 3.1258 no .
C40 H39C 2.4640 no .
C41 H12 2.5621 no .
C41 H29 3.0112 no 1_544
C41 H44A 3.1127 no .
C41 H44B 3.2175 no .
C41 H44C 2.5488 no .
C44 H12 3.2693 no .
C44 H18 3.1121 no 1_554
C44 H29 3.1511 no 1_544
C44 H32 3.4939 no .
C44 H41A 2.7533 no .
C44 H41B 3.0347 no 1_455
C44 H41B 3.3450 no .
C44 H41C 2.7918 no .
B42 H10 3.0914 no .
B42 H11 3.5418 no 1_655
B42 H18 3.5409 no .
B42 H21 3.0986 no 1_655
B42 H23 3.0391 no .
B42 H30 2.8812 no .
B42 H36 3.5264 no 1_455
Li43 H10 2.9506 no 1_655
Li43 H12 2.8688 no .
Li43 H36 3.5280 no 1_455
Li43 H36 3.1866 no .
Li43 H37 3.4093 no 1_665
Li43 H39B 2.8992 no 1_455
H10 H15 2.8167 no .
H10 H19 2.3053 no .
H10 H21 2.0197 no .
H10 H30 3.4206 no 1_455
H11 H16 3.4749 no 1_455
H11 H18 2.3722 no 1_455
H11 H21 2.3474 no .
H11 H23 3.4619 no .
H11 H27 2.3416 no .
H11 H39A 3.3318 no 1_356
H11 H44A 3.5156 no 1_456
H12 H16 3.2503 no 1_654
H12 H27 3.5477 no 1_654
H12 H30 3.2474 no 1_655
H12 H36 3.0586 no .
H12 H41A 3.3019 no .
H12 H41B 2.2417 no .
H12 H41C 3.1427 no .
H12 H44A 3.5428 no .
H12 H44A 3.5879 no 1_655
H12 H44B 3.5591 no .
H12 H44B 3.3975 no 1_655
H13 H15 2.3685 no .
H13 H26 2.5662 no 1_445
H13 H37 2.3567 no .
H13 H38 2.5988 no 1_455
H13 H39B 2.6907 no 1_345
H13 H39C 3.4259 no 1_345
H13 H40C 3.5250 no 1_345
H13 H41A 3.4616 no 1_456
H15 H19 2.7387 no .
H15 H21 3.0510 no .
H15 H34 2.4637 no 1_455
H15 H38 2.8378 no 1_455
H15 H40C 3.4349 no 1_345
H15 H41A 3.5832 no 1_456
H15 H41C 3.0328 no 1_456
H16 H18 2.2920 no .
H16 H27 2.3464 no .
H16 H36 3.0683 no 1_456
H16 H39A 2.5084 no 1_456
H16 H39C 3.5218 no 1_456
H16 H40B 2.9292 no 1_456
H16 H41B 3.4408 no 1_456
H16 H44A 2.6676 no 1_556
H18 H21 3.4966 no 1_655
H18 H23 3.5324 no .
H18 H34 2.9325 no .
H18 H41B 3.4863 no 1_456
H18 H41C 3.4417 no 1_456
H18 H44A 2.4166 no 1_556
H18 H44C 2.9599 no 1_556
H19 H30 2.8043 no 1_455
H19 H32 2.8187 no 1_455
H19 H35 2.3138 no .
H19 H39C 3.5587 no 1_345
H19 H40C 2.8176 no 1_345
H21 H23 3.3067 no .
H21 H34 2.7443 no 1_455
H21 H41C 3.4766 no 1_456
H22 H23 3.4784 no 1_544
H22 H26 3.2637 no 1_444
H22 H28 2.3855 no 1_544
H22 H29 2.7361 no 1_444
H22 H32 2.3629 no .
H22 H35 2.3606 no .
H22 H40B 2.8815 no 1_445
H22 H41A 3.5549 no 1_455
H23 H26 3.2666 no 1_455
H23 H28 2.3382 no .
H26 H28 3.5606 no 1_655
H26 H29 2.3196 no .
H26 H37 3.1157 no 1_665
H26 H38 3.0745 no 1_565
H26 H41A 2.6538 no 1_566
H27 H39A 2.4056 no 1_356
H27 H39B 3.2367 no 1_356
H27 H39C 2.9960 no 1_356
H27 H40A 3.3538 no 1_456
H27 H40B 2.8661 no 1_456
H28 H29 2.3534 no .
H28 H32 2.5434 no 1_566
H28 H35 2.9620 no 1_666
H28 H40B 3.1958 no 1_456
H29 H32 3.4248 no 1_566
H29 H35 2.6214 no 1_666
H29 H38 3.4321 no 1_565
H29 H41A 2.2406 no 1_566
H29 H41B 3.5141 no 1_566
H29 H44B 3.0319 no 1_566
H29 H44C 2.8543 no 1_566
H30 H32 2.3332 no .
H30 H44B 3.4844 no .
H32 H35 2.8000 no 1_655
H32 H40B 3.1347 no 1_445
H32 H40C 3.1719 no 1_445
H32 H41B 3.5891 no 1_455
H32 H44B 2.5472 no .
H34 H38 2.2728 no .
H34 H41C 3.1644 no 1_556
H34 H44C 3.1191 no 1_556
H35 H39C 2.3886 no 1_345
H35 H40B 3.1520 no 1_345
H35 H40C 2.8814 no 1_345
H36 H39A 2.6106 no .
H36 H39B 2.5842 no .
H36 H39C 3.4866 no .
H36 H40A 3.4261 no .
H37 H38 2.3066 no .
H37 H40A 3.1617 no 1_445
H38 H40A 3.4526 no 1_445
H38 H40C 3.3737 no 1_445
H38 H41A 3.0409 no 1_556
H38 H41C 3.4729 no 1_556
H38 H44C 3.0404 no 1_556
H39A H40B 3.1573 no .
H39A H40C 3.3919 no .
H39A H44A 3.1043 no 1_655
H39B H40A 3.0703 no 1_655
H39B H40C 3.1319 no .
H39C H40A 3.3940 no .
H39C H40A 3.2168 no 1_655
H39C H40B 2.6601 no .
H39C H40C 2.3131 no .
H41A H44A 3.5103 no .
H41A H44B 3.2884 no .
H41A H44C 2.4978 no .
H41B H44A 2.9284 no 1_655
H41B H44B 2.7478 no 1_655
H41B H44C 3.4872 no .
H41B H44C 2.9115 no 1_655
H41C H44A 3.1296 no .
H41C H44C 2.6557 no .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 O1 B42 O2 119.6(6) no . . .
C10 O1 B42 O5 5.8(7) no . . .
C10 O1 B42 C9 -127.7(7) no . . .
B42 O1 C10 C20 -105.9(6) no . . .
B42 O1 C10 C33 16.7(6) no . . .
C10 O1 Li43 O3 82.8(7) no . 1_455 1_455
C10 O1 Li43 O4 -151.6(5) no . 1_455 1_455
C10 O1 Li43 O6 -42.0(10) no . 1_455 1_455
Li43 O1 C10 C20 81.4(7) no 1_455 . .
Li43 O1 C10 C33 -155.9(6) no 1_455 . .
B42 O1 Li43 O3 -88.1(9) no . 1_455 1_455
B42 O1 Li43 O4 37.5(10) no . 1_455 1_455
B42 O1 Li43 O6 147.1(7) no . 1_455 1_455
Li43 O1 B42 O2 -68.7(9) no 1_455 . .
Li43 O1 B42 O5 177.4(7) no 1_455 . .
Li43 O1 B42 C9 43.9(11) no 1_455 . .
C25 O2 B42 O1 127.3(6) no . . .
C25 O2 B42 O5 -118.7(6) no . . .
C25 O2 B42 C9 2.5(8) no . . .
B42 O2 C25 O3 -176.0(7) no . . .
B42 O2 C25 C24 0.3(8) no . . .
C25 O3 Li43 O1 -64.9(10) no . . 1_655
C25 O3 Li43 O4 172.1(7) no . . .
C25 O3 Li43 O6 56.4(14) no . . .
Li43 O3 C25 O2 -23.6(13) no . . .
Li43 O3 C25 C24 160.6(8) no . . .
C36 O4 Li43 O1 23.2(11) no . . 1_655
C36 O4 Li43 O3 144.2(8) no . . .
C36 O4 Li43 O6 -92.1(10) no . . .
Li43 O4 C36 N7 -176.0(7) no . . .
C33 O5 B42 O1 -28.4(6) no . . .
C33 O5 B42 O2 -146.6(4) no . . .
C33 O5 B42 C9 105.7(6) no . . .
B42 O5 C33 C10 37.5(5) no . . .
B42 O5 C33 C14 159.7(5) no . . .
B42 O5 C33 C17 -82.8(6) no . . .
C12 O6 Li43 O1 -68.0(11) no . . 1_655
C12 O6 Li43 O3 172.0(9) no . . .
C12 O6 Li43 O4 48.3(11) no . . .
Li43 O6 C12 N8 -174.5(8) no . . .
C39 N7 C36 O4 -177.4(6) no . . .
C40 N7 C36 O4 -1.5(9) no . . .
C41 N8 C12 O6 173.5(8) no . . .
C44 N8 C12 O6 2.7(14) no . . .
C23 C9 C24 C25 -176.1(7) no . . .
C23 C9 C24 C26 3.8(12) no . . .
C24 C9 C23 C28 -3.5(11) no . . .
C23 C9 B42 O1 56.9(13) no . . .
C23 C9 B42 O2 176.9(8) no . . .
C23 C9 B42 O5 -71.3(11) no . . .
B42 C9 C23 C28 174.9(7) no . . .
C24 C9 B42 O1 -124.6(8) no . . .
C24 C9 B42 O2 -4.7(8) no . . .
C24 C9 B42 O5 107.2(8) no . . .
B42 C9 C24 C25 5.2(9) no . . .
B42 C9 C24 C26 -174.9(7) no . . .
O1 C10 C20 C19 -135.1(7) no . . .
O1 C10 C20 C30 42.8(10) no . . .
O1 C10 C33 O5 -33.3(6) no . . .
O1 C10 C33 C14 -150.9(5) no . . .
O1 C10 C33 C17 82.8(6) no . . .
C20 C10 C33 O5 87.6(7) no . . .
C20 C10 C33 C14 -30.0(8) no . . .
C20 C10 C33 C17 -156.3(6) no . . .
C33 C10 C20 C19 108.6(7) no . . .
C33 C10 C20 C30 -73.5(9) no . . .
C21 C11 C27 C16 1.6(12) no . . .
C27 C11 C21 C17 -2.7(12) no . . .
C15 C13 C37 C38 -2.3(11) no . . .
C37 C13 C15 C14 3.4(11) no . . .
C15 C14 C33 O5 -172.9(6) no . . .
C15 C14 C33 C10 -59.6(8) no . . .
C15 C14 C33 C17 69.6(7) no . . .
C33 C14 C15 C13 -178.5(5) no . . .
C15 C14 C34 C38 0.4(10) no . . .
C34 C14 C15 C13 -2.5(10) no . . .
C33 C14 C34 C38 176.4(6) no . . .
C34 C14 C33 O5 11.2(9) no . . .
C34 C14 C33 C10 124.5(7) no . . .
C34 C14 C33 C17 -106.3(7) no . . .
C18 C16 C27 C11 -0.8(13) no . . .
C27 C16 C18 C17 1.0(13) no . . .
C18 C17 C21 C11 2.9(12) no . . .
C21 C17 C18 C16 -2.1(12) no . . .
C18 C17 C33 O5 -45.3(10) no . . .
C18 C17 C33 C10 -157.4(7) no . . .
C18 C17 C33 C14 72.6(8) no . . .
C33 C17 C18 C16 178.0(7) no . . .
C21 C17 C33 O5 134.7(8) no . . .
C21 C17 C33 C10 22.6(11) no . . .
C21 C17 C33 C14 -107.4(9) no . . .
C33 C17 C21 C11 -177.1(7) no . . .
C20 C19 C35 C22 -1.6(14) no . . .
C35 C19 C20 C10 179.7(8) no . . .
C35 C19 C20 C30 1.7(13) no . . .
C10 C20 C30 C32 -179.1(7) no . . .
C19 C20 C30 C32 -1.2(13) no . . .
C32 C22 C35 C19 1.0(14) no . . .
C35 C22 C32 C30 -0.5(13) no . . .
C9 C23 C28 C29 0.8(12) no . . .
C9 C24 C25 O2 -3.7(10) no . . .
C9 C24 C25 O3 172.5(8) no . . .
C9 C24 C26 C29 -1.3(13) no . . .
C25 C24 C26 C29 178.6(8) no . . .
C26 C24 C25 O2 176.4(8) no . . .
C26 C24 C25 O3 -7.4(14) no . . .
C24 C26 C29 C28 -1.6(12) no . . .
C23 C28 C29 C26 1.8(13) no . . .
C20 C30 C32 C22 0.6(13) no . . .
C14 C34 C38 C37 0.8(12) no . . .
C13 C37 C38 C34 0.2(12) no . . .
