#------------------------------------------------------------------------------
#$Date: 2019-10-03 10:39:50 +0200 (jue 03 de oct de 2019) $
#$Revision: 219061 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/43/7234326.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_7234326
loop_
_publ_author_name
'Takuya Konno'
'Hiroki Kudo'
'Takayuki Ishida'
_publ_section_title
;
 Intermediate-paramagnetic phases with a half and a quarter spin entities
 in fluorinated biphenyl-3,5-diyl bis(tert-butyl nitroxides)
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7813
_journal_page_last               7818
_journal_paper_doi               10.1039/C5TC00668F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C20 H24 F2 N2 O2'
_chemical_formula_sum            'C20 H24 F2 N2 O2'
_chemical_formula_weight         362.42
_chemical_melting_point          365
_chemical_name_systematic
'2?,5?-difluorobiphenyl-3,5-diyl bis(tert-butyl nitroxide)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                110.81(5)
_cell_angle_beta                 95.19(4)
_cell_angle_gamma                115.19(4)
_cell_formula_units_Z            4
_cell_length_a                   18.697(10)
_cell_length_b                   10.113(6)
_cell_length_c                   11.965(6)
_cell_measurement_reflns_used    20126
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.90
_cell_volume                     1834(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22575
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.46
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             768.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8291
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                4572
_reflns_number_total             8291
_reflns_threshold_expression     F>2.0σ(F)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7813.cif
_cod_data_source_block           25FBPBN_low_temperature_phase_100K
_cod_database_code               7234326
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
F1 F 0.17022(9) 0.5592(2) 0.00470(14) 0.0354(5) Uani 1.0 2 d . . .
F2 F 0.36235(9) 0.9914(2) 0.47833(16) 0.0440(5) Uani 1.0 2 d . . .
F3 F 0.68416(9) 0.57511(19) 0.04727(14) 0.0342(5) Uani 1.0 2 d . . .
F4 F 0.84434(9) 1.01546(19) 0.53027(14) 0.0390(5) Uani 1.0 2 d . . .
O1 O -0.07144(11) 0.3545(2) 0.43514(16) 0.0271(5) Uani 1.0 2 d . . .
O2 O -0.06829(10) -0.0415(2) 0.03798(16) 0.0232(5) Uani 1.0 2 d . . .
O3 O 0.37807(11) 0.2942(3) 0.38175(17) 0.0275(6) Uani 1.0 2 d . . .
O4 O 0.42641(10) -0.0431(2) 0.01907(15) 0.0233(5) Uani 1.0 2 d . . .
N1 N -0.05066(12) 0.4576(3) 0.38779(19) 0.0223(6) Uani 1.0 2 d . . .
N2 N -0.04568(12) 0.0742(3) 0.00376(19) 0.0202(6) Uani 1.0 2 d . . .
N3 N 0.42083(12) 0.4216(3) 0.36592(19) 0.0212(6) Uani 1.0 2 d . . .
N4 N 0.46035(12) 0.0828(3) -0.00242(19) 0.0204(6) Uani 1.0 2 d . . .
C1 C -0.01186(15) 0.4256(3) 0.2897(3) 0.0201(7) Uani 1.0 2 d . . .
C2 C -0.04597(15) 0.2682(3) 0.1968(3) 0.0208(7) Uani 1.0 2 d . . .
C3 C -0.00751(15) 0.2372(3) 0.1045(3) 0.0203(7) Uani 1.0 2 d . . .
C4 C 0.06736(15) 0.3585(3) 0.1088(3) 0.0202(7) Uani 1.0 2 d . . .
C5 C 0.10259(14) 0.5159(3) 0.2048(3) 0.0210(7) Uani 1.0 2 d . . .
C6 C 0.06149(15) 0.5484(3) 0.2937(3) 0.0207(7) Uani 1.0 2 d . . .
C7 C 0.18642(15) 0.6471(3) 0.2220(3) 0.0224(7) Uani 1.0 2 d . . .
C8 C 0.21838(16) 0.6638(4) 0.1244(3) 0.0258(8) Uani 1.0 2 d . . .
C9 C 0.29577(17) 0.7850(4) 0.1413(3) 0.0309(9) Uani 1.0 2 d . . .
C10 C 0.34568(17) 0.8974(4) 0.2609(3) 0.0333(9) Uani 1.0 2 d . . .
C11 C 0.31453(16) 0.8830(4) 0.3589(3) 0.0303(8) Uani 1.0 2 d . . .
C12 C 0.23749(16) 0.7613(4) 0.3425(3) 0.0259(8) Uani 1.0 2 d . . .
C13 C -0.10381(15) 0.5348(4) 0.3831(3) 0.0244(7) Uani 1.0 2 d . . .
C14 C -0.0633(3) 0.6710(5) 0.3449(4) 0.0420(11) Uani 1.0 2 d . . .
C15 C -0.1152(3) 0.6011(5) 0.5110(3) 0.0361(10) Uani 1.0 2 d . . .
C16 C -0.1867(2) 0.4011(5) 0.2869(4) 0.0417(10) Uani 1.0 2 d . . .
C17 C -0.09921(16) 0.0394(4) -0.1168(3) 0.0247(7) Uani 1.0 2 d . . .
C18 C -0.0578(3) 0.1777(4) -0.1526(3) 0.0389(10) Uani 1.0 2 d . . .
C19 C -0.18180(18) 0.0215(5) -0.0942(3) 0.0346(9) Uani 1.0 2 d . . .
C20 C -0.11312(19) -0.1188(4) -0.2185(3) 0.0303(9) Uani 1.0 2 d . . .
C21 C 0.47292(15) 0.4063(3) 0.2857(3) 0.0206(7) Uani 1.0 2 d . . .
C22 C 0.44401(15) 0.2563(3) 0.1849(3) 0.0206(7) Uani 1.0 2 d . . .
C23 C 0.49275(15) 0.2387(3) 0.1056(3) 0.0206(7) Uani 1.0 2 d . . .
C24 C 0.57101(15) 0.3660(3) 0.1290(3) 0.0213(7) Uani 1.0 2 d . . .
C25 C 0.60046(15) 0.5161(3) 0.2308(3) 0.0208(7) Uani 1.0 2 d . . .
C26 C 0.55090(15) 0.5359(4) 0.3096(3) 0.0226(7) Uani 1.0 2 d . . .
C27 C 0.68461(15) 0.6552(3) 0.2599(3) 0.0222(7) Uani 1.0 2 d . . .
C28 C 0.72401(16) 0.6810(4) 0.1704(3) 0.0243(7) Uani 1.0 2 d . . .
C29 C 0.80014(16) 0.8119(4) 0.1963(3) 0.0260(8) Uani 1.0 2 d . . .
C30 C 0.84136(17) 0.9278(4) 0.3185(3) 0.0290(8) Uani 1.0 2 d . . .
C31 C 0.80415(16) 0.9046(4) 0.4088(3) 0.0266(8) Uani 1.0 2 d . . .
C32 C 0.72842(16) 0.7732(4) 0.3837(3) 0.0236(8) Uani 1.0 2 d . . .
C33 C 0.38676(15) 0.5367(3) 0.3785(3) 0.0215(7) Uani 1.0 2 d . . .
C34 C 0.45715(18) 0.7139(4) 0.4440(3) 0.0300(8) Uani 1.0 2 d . . .
C35 C 0.32673(18) 0.5103(4) 0.4557(3) 0.0301(9) Uani 1.0 2 d . . .
C36 C 0.34298(19) 0.4959(4) 0.2466(3) 0.0308(9) Uani 1.0 2 d . . .
C37 C 0.42101(15) 0.0650(3) -0.1274(3) 0.0241(7) Uani 1.0 2 d . . .
C38 C 0.4760(2) 0.2098(4) -0.1499(3) 0.0350(9) Uani 1.0 2 d . . .
C39 C 0.33743(18) 0.0564(4) -0.1224(3) 0.0329(9) Uani 1.0 2 d . . .
C40 C 0.40882(18) -0.0905(4) -0.2297(3) 0.0278(8) Uani 1.0 2 d . . .
H1 H -0.0989(18) 0.184(4) 0.194(3) 0.037(8) Uiso 1.0 2 d . . .
H2 H 0.0978(17) 0.335(4) 0.047(3) 0.037(8) Uiso 1.0 2 d . . .
H3 H 0.0834(14) 0.651(3) 0.358(3) 0.013(6) Uiso 1.0 2 d . . .
H4 H 0.3096(19) 0.785(4) 0.070(3) 0.047(10) Uiso 1.0 2 d . . .
H5 H 0.403(2) 0.983(4) 0.271(3) 0.055(10) Uiso 1.0 2 d . . .
H6 H 0.2204(17) 0.756(4) 0.417(3) 0.036(8) Uiso 1.0 2 d . . .
H7 H -0.0097(19) 0.764(4) 0.418(3) 0.051(10) Uiso 1.0 2 d . . .
H8 H -0.0498(15) 0.643(4) 0.269(4) 0.062(12) Uiso 1.0 2 d . . .
H9 H -0.099(3) 0.715(5) 0.346(4) 0.077(13) Uiso 1.0 2 d . . .
H10 H -0.1409(17) 0.517(4) 0.533(3) 0.049(11) Uiso 1.0 2 d . . .
H11 H -0.063(3) 0.683(5) 0.573(4) 0.070(12) Uiso 1.0 2 d . . .
H12 H -0.1491(19) 0.660(4) 0.504(3) 0.051(10) Uiso 1.0 2 d . . .
H13 H -0.221(2) 0.452(4) 0.286(3) 0.051(10) Uiso 1.0 2 d . . .
H14 H -0.177(2) 0.368(5) 0.207(4) 0.058(11) Uiso 1.0 2 d . . .
H15 H -0.213(2) 0.314(5) 0.317(3) 0.054(10) Uiso 1.0 2 d . . .
H16 H -0.0462(17) 0.283(4) -0.093(3) 0.034(8) Uiso 1.0 2 d . . .
H17 H -0.0051(18) 0.187(4) -0.165(3) 0.034(9) Uiso 1.0 2 d . . .
H18 H -0.0914(18) 0.149(4) -0.240(3) 0.044(9) Uiso 1.0 2 d . . .
H19 H -0.1742(16) 0.125(4) -0.031(3) 0.026(8) Uiso 1.0 2 d . . .
H20 H -0.2187(19) -0.008(4) -0.176(3) 0.042(9) Uiso 1.0 2 d . . .
H21 H -0.2081(18) -0.068(4) -0.067(3) 0.039(9) Uiso 1.0 2 d . . .
H22 H -0.0591(17) -0.100(4) -0.232(3) 0.027(8) Uiso 1.0 2 d . . .
H23 H -0.1413(17) -0.214(4) -0.197(3) 0.038(9) Uiso 1.0 2 d . . .
H24 H -0.1461(18) -0.136(4) -0.296(3) 0.042(9) Uiso 1.0 2 d . . .
H25 H 0.3921(15) 0.171(3) 0.169(3) 0.015(7) Uiso 1.0 2 d . . .
H26 H 0.6032(16) 0.349(4) 0.075(3) 0.027(8) Uiso 1.0 2 d . . .
H27 H 0.5665(14) 0.630(3) 0.381(3) 0.014(7) Uiso 1.0 2 d . . .
H28 H 0.8230(16) 0.825(4) 0.137(3) 0.026(8) Uiso 1.0 2 d . . .
H29 H 0.8913(17) 1.016(4) 0.340(3) 0.027(8) Uiso 1.0 2 d . . .
H30 H 0.7060(14) 0.761(3) 0.447(3) 0.013(6) Uiso 1.0 2 d . . .
H31 H 0.4318(18) 0.782(4) 0.468(3) 0.043(9) Uiso 1.0 2 d . . .
H32 H 0.4897(19) 0.731(4) 0.519(3) 0.042(9) Uiso 1.0 2 d . . .
H33 H 0.4891(19) 0.746(4) 0.392(3) 0.045(10) Uiso 1.0 2 d . . .
H34 H 0.3564(15) 0.536(3) 0.536(3) 0.018(7) Uiso 1.0 2 d . . .
H35 H 0.3008(15) 0.582(4) 0.463(3) 0.025(7) Uiso 1.0 2 d . . .
H36 H 0.2785(18) 0.399(4) 0.414(3) 0.039(9) Uiso 1.0 2 d . . .
H37 H 0.3789(17) 0.507(4) 0.196(3) 0.033(8) Uiso 1.0 2 d . . .
H38 H 0.298(2) 0.382(5) 0.211(3) 0.049(10) Uiso 1.0 2 d . . .
H39 H 0.3183(17) 0.572(4) 0.258(3) 0.040(9) Uiso 1.0 2 d . . .
H40 H 0.4469(17) 0.191(4) -0.233(3) 0.035(8) Uiso 1.0 2 d . . .
H41 H 0.4793(16) 0.310(4) -0.091(3) 0.027(8) Uiso 1.0 2 d . . .
H42 H 0.5301(18) 0.216(4) -0.148(3) 0.032(8) Uiso 1.0 2 d . . .
H43 H 0.3044(15) -0.027(4) -0.100(3) 0.019(7) Uiso 1.0 2 d . . .
H44 H 0.3441(15) 0.156(4) -0.056(3) 0.018(7) Uiso 1.0 2 d . . .
H45 H 0.310(2) 0.043(5) -0.208(4) 0.066(11) Uiso 1.0 2 d . . .
H46 H 0.3763(16) -0.182(4) -0.220(3) 0.021(7) Uiso 1.0 2 d . . .
H47 H 0.3842(17) -0.103(4) -0.312(3) 0.031(8) Uiso 1.0 2 d . . .
H48 H 0.4616(16) -0.091(3) -0.237(3) 0.023(7) Uiso 1.0 2 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
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_2
_geom_angle_site_symmetry_3
O1 N1 C1 115.0(3) yes . . .
O1 N1 C13 117.5(3) yes . . .
C1 N1 C13 119.2(3) yes . . .
O2 N2 C3 115.4(3) yes . . .
O2 N2 C17 116.93(18) yes . . .
C3 N2 C17 117.9(3) yes . . .
O3 N3 C21 115.3(3) yes . . .
O3 N3 C33 117.5(3) yes . . .
C21 N3 C33 121.1(3) yes . . .
O4 N4 C23 115.4(3) yes . . .
O4 N4 C37 116.20(17) yes . . .
C23 N4 C37 117.8(3) yes . . .
N1 C1 C2 119.0(3) yes . . .
N1 C1 C6 120.2(2) yes . . .
C2 C1 C6 120.6(3) yes . . .
C1 C2 C3 118.9(3) yes . . .
N2 C3 C2 118.7(3) yes . . .
N2 C3 C4 120.1(3) yes . . .
C2 C3 C4 121.1(3) yes . . .
C3 C4 C5 119.6(3) yes . . .
C4 C5 C6 119.1(3) yes . . .
C4 C5 C7 122.2(3) yes . . .
C6 C5 C7 118.5(2) yes . . .
C1 C6 C5 120.6(3) yes . . .
C5 C7 C8 124.0(2) yes . . .
C5 C7 C12 119.5(3) yes . . .
C8 C7 C12 116.4(3) yes . . .
F1 C8 C7 119.0(2) yes . . .
F1 C8 C9 117.4(3) yes . . .
C7 C8 C9 123.6(3) yes . . .
C8 C9 C10 119.4(4) yes . . .
C9 C10 C11 117.7(3) yes . . .
F2 C11 C10 119.2(3) yes . . .
F2 C11 C12 117.7(3) yes . . .
C10 C11 C12 123.1(3) yes . . .
C7 C12 C11 119.8(3) yes . . .
N1 C13 C14 110.3(3) yes . . .
N1 C13 C15 108.5(3) yes . . .
N1 C13 C16 106.9(3) yes . . .
C14 C13 C15 109.9(3) yes . . .
C14 C13 C16 110.4(3) yes . . .
C15 C13 C16 110.7(3) yes . . .
N2 C17 C18 110.1(2) yes . . .
N2 C17 C19 106.9(3) yes . . .
N2 C17 C20 108.9(3) yes . . .
C18 C17 C19 110.7(4) yes . . .
C18 C17 C20 110.3(3) yes . . .
C19 C17 C20 110.0(3) yes . . .
N3 C21 C22 117.8(3) yes . . .
N3 C21 C26 121.6(3) yes . . .
C22 C21 C26 120.6(3) yes . . .
C21 C22 C23 118.9(3) yes . . .
N4 C23 C22 118.3(2) yes . . .
N4 C23 C24 120.5(3) yes . . .
C22 C23 C24 121.2(3) yes . . .
C23 C24 C25 120.0(3) yes . . .
C24 C25 C26 119.1(3) yes . . .
C24 C25 C27 121.6(3) yes . . .
C26 C25 C27 119.3(3) yes . . .
C21 C26 C25 120.1(3) yes . . .
C25 C27 C28 124.1(2) yes . . .
C25 C27 C32 120.5(3) yes . . .
C28 C27 C32 115.4(3) yes . . .
F3 C28 C27 119.0(2) yes . . .
F3 C28 C29 116.6(3) yes . . .
C27 C28 C29 124.3(3) yes . . .
C28 C29 C30 119.2(3) yes . . .
C29 C30 C31 117.7(3) yes . . .
F4 C31 C30 118.7(2) yes . . .
F4 C31 C32 117.8(3) yes . . .
C30 C31 C32 123.4(3) yes . . .
C27 C32 C31 120.0(3) yes . . .
N3 C33 C34 110.2(3) yes . . .
N3 C33 C35 108.4(3) yes . . .
N3 C33 C36 107.3(3) yes . . .
C34 C33 C35 109.3(3) yes . . .
C34 C33 C36 110.7(3) yes . . .
C35 C33 C36 110.9(3) yes . . .
N4 C37 C38 110.3(2) yes . . .
N4 C37 C39 107.0(3) yes . . .
N4 C37 C40 108.8(3) yes . . .
C38 C37 C39 110.6(4) yes . . .
C38 C37 C40 109.8(3) yes . . .
C39 C37 C40 110.4(2) yes . . .
C1 C2 H1 119.1(18) no . . .
C3 C2 H1 121.8(17) no . . .
C3 C4 H2 121.7(14) no . . .
C5 C4 H2 118.7(14) no . . .
C1 C6 H3 118.8(16) no . . .
C5 C6 H3 120.6(16) no . . .
C8 C9 H4 115.7(15) no . . .
C10 C9 H4 124.8(15) no . . .
C9 C10 H5 117.9(19) no . . .
C11 C10 H5 124.4(19) no . . .
C7 C12 H6 121.7(13) no . . .
C11 C12 H6 118.5(13) no . . .
C13 C14 H7 108(3) no . . .
C13 C14 H8 116(3) no . . .
C13 C14 H9 105(3) no . . .
H7 C14 H8 110(3) no . . .
H7 C14 H9 105(3) no . . .
H8 C14 H9 113(4) no . . .
C13 C15 H10 109.5(19) no . . .
C13 C15 H11 111(3) no . . .
C13 C15 H12 105.6(19) no . . .
H10 C15 H11 110(4) no . . .
H10 C15 H12 114(3) no . . .
H11 C15 H12 107(4) no . . .
C13 C16 H13 106.3(15) no . . .
C13 C16 H14 107.9(18) no . . .
C13 C16 H15 108.4(17) no . . .
H13 C16 H14 108(4) no . . .
H13 C16 H15 109(4) no . . .
H14 C16 H15 117(4) no . . .
C17 C18 H16 116(3) no . . .
C17 C18 H17 109(3) no . . .
C17 C18 H18 110.2(18) no . . .
H16 C18 H17 107(3) no . . .
H16 C18 H18 111(3) no . . .
H17 C18 H18 103(3) no . . .
C17 C19 H19 110.9(16) no . . .
C17 C19 H20 107(2) no . . .
C17 C19 H21 111(3) no . . .
H19 C19 H20 109(3) no . . .
H19 C19 H21 110(3) no . . .
H20 C19 H21 109(3) no . . .
C17 C20 H22 107.1(14) no . . .
C17 C20 H23 111.8(18) no . . .
C17 C20 H24 107(2) no . . .
H22 C20 H23 114(3) no . . .
H22 C20 H24 105(3) no . . .
H23 C20 H24 112(3) no . . .
C21 C22 H25 120.3(17) no . . .
C23 C22 H25 120.8(17) no . . .
C23 C24 H26 119.1(13) no . . .
C25 C24 H26 120.9(13) no . . .
C21 C26 H27 115.2(16) no . . .
C25 C26 H27 124.6(16) no . . .
C28 C29 H28 121.8(13) no . . .
C30 C29 H28 119.0(13) no . . .
C29 C30 H29 122.1(19) no . . .
C31 C30 H29 120.3(18) no . . .
C27 C32 H30 119.1(11) no . . .
C31 C32 H30 120.9(11) no . . .
C33 C34 H31 107.1(15) no . . .
C33 C34 H32 109.1(19) no . . .
C33 C34 H33 113.6(16) no . . .
H31 C34 H32 107(3) no . . .
H31 C34 H33 107(4) no . . .
H32 C34 H33 113(3) no . . .
C33 C35 H34 107.9(18) no . . .
C33 C35 H35 110.2(17) no . . .
C33 C35 H36 112(2) no . . .
H34 C35 H35 110(3) no . . .
H34 C35 H36 113(3) no . . .
H35 C35 H36 103(3) no . . .
C33 C36 H37 112(2) no . . .
C33 C36 H38 106(3) no . . .
C33 C36 H39 105.5(16) no . . .
H37 C36 H38 110(3) no . . .
H37 C36 H39 113(3) no . . .
H38 C36 H39 110(3) no . . .
C37 C38 H40 106.3(17) no . . .
C37 C38 H41 111.4(19) no . . .
C37 C38 H42 109(2) no . . .
H40 C38 H41 104(3) no . . .
H40 C38 H42 112(3) no . . .
H41 C38 H42 114(2) no . . .
C37 C39 H43 112(3) no . . .
C37 C39 H44 111.5(15) no . . .
C37 C39 H45 107(3) no . . .
H43 C39 H44 104(3) no . . .
H43 C39 H45 114(3) no . . .
H44 C39 H45 109(3) no . . .
C37 C40 H46 113.2(18) no . . .
C37 C40 H47 110(2) no . . .
C37 C40 H48 113.5(13) no . . .
H46 C40 H47 109(3) no . . .
H46 C40 H48 107(3) no . . .
H47 C40 H48 103(3) 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_1
_geom_bond_site_symmetry_2
F1 C8 1.364(3) yes . .
F2 C11 1.365(3) yes . .
F3 C28 1.369(3) yes . .
F4 C31 1.364(3) yes . .
O1 N1 1.294(4) yes . .
O2 N2 1.291(4) yes . .
O3 N3 1.288(4) yes . .
O4 N4 1.290(4) yes . .
N1 C1 1.447(4) yes . .
N1 C13 1.511(5) yes . .
N2 C3 1.453(4) yes . .
N2 C17 1.511(4) yes . .
N3 C21 1.444(4) yes . .
N3 C33 1.519(5) yes . .
N4 C23 1.456(4) yes . .
N4 C37 1.519(4) yes . .
C1 C2 1.388(4) yes . .
C1 C6 1.386(4) yes . .
C2 C3 1.387(4) yes . .
C3 C4 1.395(4) yes . .
C4 C5 1.399(4) yes . .
C5 C6 1.395(4) yes . .
C5 C7 1.495(4) yes . .
C7 C8 1.390(5) yes . .
C7 C12 1.397(4) yes . .
C8 C9 1.378(4) yes . .
C9 C10 1.383(4) yes . .
C10 C11 1.381(5) yes . .
C11 C12 1.377(4) yes . .
C13 C14 1.517(6) yes . .
C13 C15 1.513(5) yes . .
C13 C16 1.530(4) yes . .
C17 C18 1.518(6) yes . .
C17 C19 1.537(5) yes . .
C17 C20 1.521(5) yes . .
C21 C22 1.390(4) yes . .
C21 C26 1.399(4) yes . .
C22 C23 1.392(5) yes . .
C23 C24 1.394(4) yes . .
C24 C25 1.394(4) yes . .
C25 C26 1.404(5) yes . .
C25 C27 1.498(4) yes . .
C27 C28 1.392(5) yes . .
C27 C32 1.407(4) yes . .
C28 C29 1.378(4) yes . .
C29 C30 1.384(4) yes . .
C30 C31 1.372(5) yes . .
C31 C32 1.378(4) yes . .
C33 C34 1.538(4) yes . .
C33 C35 1.514(5) yes . .
C33 C36 1.531(5) yes . .
C37 C38 1.524(5) yes . .
C37 C39 1.535(5) yes . .
C37 C40 1.517(5) yes . .
C2 H1 0.98(3) no . .
C4 H2 0.99(4) no . .
C6 H3 0.92(3) no . .
C9 H4 0.92(4) no . .
C10 H5 1.01(3) no . .
C12 H6 0.99(4) no . .
C14 H7 1.05(3) no . .
C14 H8 0.95(4) no . .
C14 H9 0.95(6) no . .
C15 H10 0.93(4) no . .
C15 H11 0.97(3) no . .
C15 H12 1.05(5) no . .
C16 H13 0.98(5) no . .
C16 H14 0.95(4) no . .
C16 H15 1.01(5) no . .
C18 H16 0.96(4) no . .
C18 H17 0.98(4) no . .
C18 H18 1.04(4) no . .
C19 H19 0.99(3) no . .
C19 H20 1.01(4) no . .
C19 H21 1.01(4) no . .
C20 H22 0.99(4) no . .
C20 H23 1.02(4) no . .
C20 H24 0.98(4) no . .
C22 H25 0.93(3) no . .
C24 H26 0.94(3) no . .
C26 H27 0.93(3) no . .
C29 H28 0.88(4) no . .
C30 H29 0.91(3) no . .
C32 H30 0.92(3) no . .
C34 H31 0.98(4) no . .
C34 H32 0.96(4) no . .
C34 H33 0.94(4) no . .
C35 H34 0.95(3) no . .
C35 H35 1.02(4) no . .
C35 H36 0.99(3) no . .
C36 H37 0.94(4) no . .
C36 H38 0.99(3) no . .
C36 H39 1.03(4) no . .
C38 H40 1.00(4) no . .
C38 H41 0.98(4) no . .
C38 H42 0.98(4) no . .
C39 H43 0.96(3) no . .
C39 H44 0.98(3) no . .
C39 H45 1.04(5) no . .
C40 H46 0.93(3) no . .
C40 H47 0.99(4) no . .
C40 H48 1.00(4) 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_1
_geom_contact_site_symmetry_2
F1 C4 2.877(4) no . .
F1 C5 2.888(4) no . .
F3 C24 2.818(4) no . .
F3 C25 2.895(4) no . .
O1 C2 2.820(4) no . .
O1 C6 3.443(4) no . .
O1 C15 2.824(6) no . .
O1 C16 2.963(6) no . .
O2 C2 2.848(4) no . .
O2 C4 3.459(4) no . .
O2 C19 2.945(6) no . .
O2 C20 2.830(5) no . .
O3 C22 2.739(4) no . .
O3 C26 3.527(4) no . .
O3 C35 2.654(5) no . .
O3 C36 3.240(6) no . .
O4 C22 2.824(4) no . .
O4 C24 3.482(5) no . .
O4 C39 2.961(6) no . .
O4 C40 2.806(5) no . .
C1 C4 2.780(5) no . .
C1 C14 2.916(7) no . .
C1 C16 3.167(6) no . .
C2 C5 2.803(4) no . .
C2 C13 3.473(5) no . .
C2 C16 3.520(6) no . .
C2 C17 3.408(5) no . .
C2 C19 3.410(5) no . .
C3 C6 2.765(5) no . .
C3 C18 2.895(5) no . .
C3 C19 3.145(5) no . .
C4 C8 3.101(5) no . .
C4 C17 3.337(5) no . .
C4 C18 3.093(5) no . .
C6 C12 2.921(4) no . .
C6 C13 3.325(5) no . .
C6 C14 3.088(6) no . .
C7 C10 2.826(4) no . .
C8 C11 2.701(5) no . .
C9 C12 2.776(6) no . .
C21 C24 2.786(5) no . .
C21 C34 3.170(6) no . .
C21 C36 2.985(6) no . .
C22 C25 2.812(4) no . .
C22 C33 3.595(5) no . .
C22 C36 3.586(6) no . .
C22 C37 3.428(5) no . .
C22 C39 3.397(5) no . .
C23 C26 2.775(5) no . .
C23 C38 2.940(5) no . .
C23 C39 3.116(5) no . .
C24 C28 3.073(5) no . .
C24 C37 3.329(5) no . .
C24 C38 3.095(5) no . .
C26 C32 2.956(4) no . .
C26 C33 3.251(5) no . .
C26 C34 3.169(6) no . .
C27 C30 2.839(4) no . .
C28 C31 2.693(4) no . .
C29 C32 2.775(5) no . .
F1 F3 3.535(4) no . 2_665
F2 O3 3.551(4) no . 1_565
F2 C32 3.525(5) no . 2_676
F2 C34 3.168(4) no . 2_676
F3 F1 3.535(4) no . 2_665
F3 C36 3.273(5) no . 2_665
F4 C12 3.267(5) no . 2_676
F4 C18 3.494(5) no . 1_666
O1 O1 2.742(4) no . 2_566
O1 N1 2.425(4) no . 2_566
O1 C1 3.022(4) no . 2_566
O1 C6 2.999(4) no . 2_566
O1 C13 3.252(4) no . 2_566
O1 C15 3.293(6) no . 2_566
O1 C30 3.542(5) no . 1_445
O2 O2 2.681(3) no . 2_555
O2 N2 2.361(4) no . 2_555
O2 C3 3.043(4) no . 2_555
O2 C4 3.068(5) no . 2_555
O2 C17 3.177(5) no . 2_555
O2 C18 3.585(6) no . 2_555
O2 C20 3.210(5) no . 2_555
O2 C29 3.402(4) no . 1_445
O3 F2 3.551(4) no . 1_545
O3 C10 3.494(5) no . 1_545
O3 C26 3.318(4) no . 2_666
O4 O4 2.647(3) no . 2_655
O4 N4 2.329(4) no . 2_655
O4 C9 3.157(5) no . 1_545
O4 C10 3.503(5) no . 1_545
O4 C23 3.046(5) no . 2_655
O4 C24 3.137(5) no . 2_655
O4 C37 3.153(5) no . 2_655
O4 C38 3.549(6) no . 2_655
O4 C40 3.209(5) no . 2_655
N1 O1 2.425(4) no . 2_566
N1 N1 2.756(4) no . 2_566
N1 C1 3.524(4) no . 2_566
N1 C15 3.581(6) no . 2_566
N2 O2 2.361(4) no . 2_555
N2 N2 2.701(5) no . 2_555
N2 C3 3.548(5) no . 2_555
N2 C20 3.504(5) no . 2_555
N3 N3 3.499(4) no . 2_666
N4 O4 2.329(4) no . 2_655
N4 N4 2.677(5) no . 2_655
N4 C23 3.554(5) no . 2_655
N4 C40 3.487(5) no . 2_655
C1 O1 3.022(4) no . 2_566
C1 N1 3.524(4) no . 2_566
C1 C15 3.373(6) no . 2_566
C3 O2 3.043(4) no . 2_555
C3 N2 3.548(5) no . 2_555
C3 C20 3.360(6) no . 2_555
C4 O2 3.068(5) no . 2_555
C4 C20 3.487(6) no . 2_555
C6 O1 2.999(4) no . 2_566
C6 C15 3.482(7) no . 2_566
C9 O4 3.157(5) no . 1_565
C9 C19 3.578(7) no . 2_565
C10 O3 3.494(5) no . 1_565
C10 O4 3.503(5) no . 1_565
C12 F4 3.267(5) no . 2_676
C13 O1 3.252(4) no . 2_566
C15 O1 3.293(6) no . 2_566
C15 N1 3.581(6) no . 2_566
C15 C1 3.373(6) no . 2_566
C15 C6 3.482(7) no . 2_566
C15 C20 3.445(6) no . 1_566
C17 O2 3.177(5) no . 2_555
C18 F4 3.494(5) no . 1_444
C18 O2 3.585(6) no . 2_555
C19 C9 3.578(7) no . 2_565
C20 O2 3.210(5) no . 2_555
C20 N2 3.504(5) no . 2_555
C20 C3 3.360(6) no . 2_555
C20 C4 3.487(6) no . 2_555
C20 C15 3.445(6) no . 1_544
C23 O4 3.046(5) no . 2_655
C23 N4 3.554(5) no . 2_655
C23 C40 3.358(6) no . 2_655
C24 O4 3.137(5) no . 2_655
C24 C40 3.543(6) no . 2_655
C26 O3 3.318(4) no . 2_666
C28 C39 3.502(7) no . 2_665
C29 O2 3.402(4) no . 1_665
C29 C39 3.537(6) no . 2_665
C30 O1 3.542(5) no . 1_665
C32 F2 3.525(5) no . 2_676
C34 F2 3.168(4) no . 2_676
C36 F3 3.273(5) no . 2_665
C37 O4 3.153(5) no . 2_655
C38 O4 3.549(6) no . 2_655
C39 C28 3.502(7) no . 2_665
C39 C29 3.537(6) no . 2_665
C40 O4 3.209(5) no . 2_655
C40 N4 3.487(5) no . 2_655
C40 C23 3.358(6) no . 2_655
C40 C24 3.543(6) no . 2_655
F1 H2 2.36(4) no . .
F1 H4 2.43(3) no . .
F1 H16 3.57(3) no . .
F1 H17 3.45(3) no . .
F2 H5 2.65(4) no . .
F2 H6 2.51(3) no . .
F3 H26 2.31(3) no . .
F3 H28 2.50(3) no . .
F3 H41 3.40(3) no . .
F3 H42 3.29(2) no . .
F4 H29 2.52(3) no . .
F4 H30 2.52(2) no . .
O1 H1 2.65(3) no . .
O1 H10 2.55(4) no . .
O1 H11 3.06(5) no . .
O1 H14 3.30(5) no . .
O1 H15 2.68(4) no . .
O2 H1 2.70(4) no . .
O2 H19 3.31(4) no . .
O2 H21 2.66(4) no . .
O2 H22 3.11(3) no . .
O2 H23 2.57(3) no . .
O3 H25 2.50(3) no . .
O3 H32 3.60(3) no . .
O3 H34 2.71(3) no . .
O3 H36 2.50(4) no . .
O3 H37 3.60(4) no . .
O3 H38 3.01(5) no . .
O4 H25 2.63(3) no . .
O4 H43 2.67(4) no . .
O4 H44 3.31(4) no . .
O4 H46 2.56(3) no . .
O4 H48 3.11(3) no . .
N1 H1 2.60(3) no . .
N1 H3 2.60(3) no . .
N1 H7 2.74(5) no . .
N1 H8 2.72(5) no . .
N1 H9 3.27(6) no . .
N1 H10 2.62(4) no . .
N1 H11 2.66(4) no . .
N1 H12 3.34(5) no . .
N1 H13 3.28(5) no . .
N1 H14 2.64(4) no . .
N1 H15 2.64(4) no . .
N2 H1 2.64(4) no . .
N2 H2 2.68(3) no . .
N2 H16 2.75(5) no . .
N2 H17 2.67(4) no . .
N2 H18 3.38(4) no . .
N2 H19 2.69(4) no . .
N2 H20 3.31(4) no . .
N2 H21 2.64(3) no . .
N2 H22 2.67(3) no . .
N2 H23 2.70(3) no . .
N2 H24 3.30(3) no . .
N3 H25 2.58(3) no . .
N3 H27 2.58(3) no . .
N3 H31 3.32(4) no . .
N3 H32 2.62(3) no . .
N3 H33 2.85(4) no . .
N3 H34 2.63(3) no . .
N3 H35 3.36(4) no . .
N3 H36 2.70(4) no . .
N3 H37 2.65(4) no . .
N3 H38 2.60(4) no . .
N3 H39 3.32(5) no . .
N4 H25 2.60(3) no . .
N4 H26 2.63(3) no . .
N4 H40 3.33(4) no . .
N4 H41 2.76(4) no . .
N4 H42 2.67(4) no . .
N4 H43 2.61(3) no . .
N4 H44 2.68(4) no . .
N4 H45 3.34(5) no . .
N4 H46 2.67(2) no . .
N4 H47 3.33(3) no . .
N4 H48 2.74(3) no . .
C1 H7 3.20(4) no . .
C1 H8 2.66(5) no . .
C1 H14 2.90(4) no . .
C1 H15 3.52(4) no . .
C2 H2 3.33(4) no . .
C2 H3 3.23(2) no . .
C2 H14 3.02(5) no . .
C2 H16 3.52(4) no . .
C2 H19 2.89(3) no . .
C2 H21 3.55(3) no . .
C3 H16 2.66(4) no . .
C3 H17 3.09(4) no . .
C3 H19 2.90(3) no . .
C3 H21 3.47(3) no . .
C4 H1 3.32(3) no . .
C4 H3 3.25(3) no . .
C4 H16 2.70(4) no . .
C4 H17 2.96(3) no . .
C5 H6 2.69(3) no . .
C5 H16 3.56(3) no . .
C6 H1 3.29(3) no . .
C6 H2 3.30(4) no . .
C6 H6 2.67(3) no . .
C6 H7 3.05(5) no . .
C6 H8 2.67(4) no . .
C7 H2 2.70(3) no . .
C7 H3 2.63(3) no . .
C7 H4 3.23(4) no . .
C8 H2 2.84(3) no . .
C8 H5 3.29(3) no . .
C8 H6 3.28(4) no . .
C10 H6 3.30(4) no . .
C11 H4 3.23(4) no . .
C12 H3 2.66(3) no . .
C12 H5 3.36(4) no . .
C13 H1 3.51(4) no . .
C13 H3 3.27(3) no . .
C14 H3 2.83(3) no . .
C14 H10 3.28(4) no . .
C14 H11 2.69(4) no . .
C14 H12 2.60(4) no . .
C14 H13 2.66(3) no . .
C14 H14 2.62(3) no . .
C14 H15 3.37(4) no . .
C15 H7 2.61(4) no . .
C15 H8 3.34(4) no . .
C15 H9 2.59(5) no . .
C15 H13 2.66(3) no . .
C15 H14 3.31(4) no . .
C15 H15 2.66(3) no . .
C16 H1 3.22(4) no . .
C16 H7 3.40(3) no . .
C16 H8 2.78(3) no . .
C16 H9 2.65(4) no . .
C16 H10 2.65(3) no . .
C16 H11 3.35(3) no . .
C16 H12 2.72(3) no . .
C17 H1 3.48(3) no . .
C17 H2 3.39(3) no . .
C18 H2 2.97(3) no . .
C18 H19 2.70(3) no . .
C18 H20 2.71(3) no . .
C18 H21 3.39(4) no . .
C18 H22 2.62(4) no . .
C18 H23 3.39(4) no . .
C18 H24 2.63(3) no . .
C19 H1 3.14(3) no . .
C19 H16 2.77(3) no . .
C19 H17 3.36(4) no . .
C19 H18 2.80(4) no . .
C19 H22 3.34(4) no . .
C19 H23 2.71(4) no . .
C19 H24 2.70(4) no . .
C20 H16 3.37(4) no . .
C20 H17 2.66(3) no . .
C20 H18 2.67(4) no . .
C20 H19 3.37(4) no . .
C20 H20 2.66(4) no . .
C20 H21 2.72(4) no . .
C21 H32 3.34(4) no . .
C21 H33 3.08(4) no . .
C21 H37 2.69(4) no . .
C21 H38 3.19(4) no . .
C22 H26 3.26(3) no . .
C22 H27 3.22(2) no . .
C22 H37 3.22(4) no . .
C22 H38 3.46(5) no . .
C22 H43 3.42(2) no . .
C22 H44 2.86(3) no . .
C23 H41 2.72(4) no . .
C23 H42 3.13(4) no . .
C23 H43 3.37(2) no . .
C23 H44 2.84(3) no . .
C24 H25 3.27(3) no . .
C24 H27 3.28(3) no . .
C24 H41 2.74(4) no . .
C24 H42 2.98(3) no . .
C25 H30 2.662(19) no . .
C26 H25 3.26(2) no . .
C26 H26 3.27(3) no . .
C26 H30 2.674(19) no . .
C26 H32 3.23(4) no . .
C26 H33 2.76(5) no . .
C26 H37 3.23(4) no . .
C27 H26 2.70(3) no . .
C27 H27 2.72(3) no . .
C27 H28 3.24(3) no . .
C28 H26 2.83(3) no . .
C28 H29 3.21(3) no . .
C28 H30 3.20(3) no . .
C30 H30 3.25(3) no . .
C31 H28 3.15(3) no . .
C32 H27 2.73(3) no . .
C32 H29 3.23(3) no . .
C33 H27 3.07(3) no . .
C34 H27 2.60(3) no . .
C34 H34 2.63(3) no . .
C34 H35 2.72(3) no . .
C34 H36 3.37(3) no . .
C34 H37 2.74(3) no . .
C34 H38 3.35(3) no . .
C34 H39 2.69(3) no . .
C35 H31 2.55(4) no . .
C35 H32 2.73(3) no . .
C35 H33 3.32(4) no . .
C35 H37 3.33(4) no . .
C35 H38 2.64(4) no . .
C35 H39 2.65(4) no . .
C36 H31 2.80(3) no . .
C36 H32 3.34(3) no . .
C36 H33 2.65(3) no . .
C36 H34 3.32(3) no . .
C36 H35 2.72(3) no . .
C36 H36 2.70(4) no . .
C37 H25 3.49(3) no . .
C37 H26 3.31(2) no . .
C38 H26 2.86(3) no . .
C38 H43 3.35(3) no . .
C38 H44 2.72(3) no . .
C38 H45 2.70(4) no . .
C38 H46 3.31(3) no . .
C38 H47 2.67(3) no . .
C38 H48 2.72(4) no . .
C39 H25 3.17(3) no . .
C39 H40 2.68(4) no . .
C39 H41 2.67(3) no . .
C39 H42 3.36(3) no . .
C39 H46 2.71(4) no . .
C39 H47 2.74(4) no . .
C39 H48 3.40(4) no . .
C40 H40 2.64(4) no . .
C40 H41 3.34(4) no . .
C40 H42 2.68(3) no . .
C40 H43 2.75(3) no . .
C40 H44 3.37(4) no . .
C40 H45 2.69(5) no . .
H1 H14 2.79(7) no . .
H1 H15 3.16(6) no . .
H1 H19 2.65(5) no . .
H1 H21 3.03(4) no . .
H2 H16 2.77(5) no . .
H2 H17 2.52(4) no . .
H3 H6 2.24(4) no . .
H3 H7 2.49(6) no . .
H3 H8 2.57(5) no . .
H4 H5 2.39(4) no . .
H7 H10 3.47(5) no . .
H7 H11 2.42(6) no . .
H7 H12 2.81(5) no . .
H7 H13 3.58(4) no . .
H7 H14 3.60(4) no . .
H8 H11 3.56(6) no . .
H8 H12 3.51(5) no . .
H8 H13 3.03(5) no . .
H8 H14 2.56(4) no . .
H9 H10 3.43(7) no . .
H9 H11 2.90(7) no . .
H9 H12 2.32(6) no . .
H9 H13 2.44(5) no . .
H9 H14 2.87(6) no . .
H9 H15 3.54(6) no . .
H10 H13 2.90(5) no . .
H10 H14 3.52(5) no . .
H10 H15 2.44(4) no . .
H11 H13 3.55(5) no . .
H11 H15 3.55(4) no . .
H12 H13 2.48(4) no . .
H12 H14 3.54(5) no . .
H12 H15 3.01(5) no . .
H14 H19 3.05(5) no . .
H16 H19 2.59(5) no . .
H16 H20 3.05(4) no . .
H16 H22 3.52(5) no . .
H16 H24 3.53(4) no . .
H17 H19 3.59(5) no . .
H17 H20 3.59(5) no . .
H17 H22 2.41(5) no . .
H17 H24 2.89(4) no . .
H18 H19 3.08(5) no . .
H18 H20 2.60(5) no . .
H18 H22 2.86(6) no . .
H18 H24 2.41(5) no . .
H19 H24 3.58(5) no . .
H20 H22 3.54(6) no . .
H20 H23 2.95(6) no . .
H20 H24 2.47(6) no . .
H21 H23 2.54(5) no . .
H21 H24 3.04(5) no . .
H25 H37 3.42(5) no . .
H25 H38 3.24(6) no . .
H25 H43 2.95(3) no . .
H25 H44 2.70(5) no . .
H26 H41 2.71(5) no . .
H26 H42 2.46(4) no . .
H27 H30 2.26(4) no . .
H27 H31 3.53(5) no . .
H27 H32 2.52(5) no . .
H27 H33 2.20(6) no . .
H27 H37 3.41(4) no . .
H28 H29 2.29(4) no . .
H31 H34 2.74(5) no . .
H31 H35 2.40(4) no . .
H31 H36 3.48(5) no . .
H31 H37 3.16(4) no . .
H31 H39 2.60(4) no . .
H32 H34 2.51(4) no . .
H32 H35 3.09(4) no . .
H32 H37 3.56(4) no . .
H32 H39 3.58(5) no . .
H33 H34 3.54(5) no . .
H33 H35 3.52(5) no . .
H33 H37 2.54(4) no . .
H33 H38 3.57(4) no . .
H33 H39 2.85(4) no . .
H34 H38 3.49(5) no . .
H34 H39 3.51(5) no . .
H35 H37 3.59(5) no . .
H35 H38 2.95(5) no . .
H35 H39 2.46(5) no . .
H36 H37 3.56(5) no . .
H36 H38 2.44(5) no . .
H36 H39 2.92(6) no . .
H37 H44 3.50(4) no . .
H40 H43 3.57(5) no . .
H40 H44 3.00(5) no . .
H40 H45 2.46(5) no . .
H40 H46 3.50(5) no . .
H40 H47 2.44(5) no . .
H40 H48 2.96(6) no . .
H41 H43 3.54(4) no . .
H41 H44 2.51(4) no . .
H41 H45 2.91(4) no . .
H41 H47 3.55(4) no . .
H42 H45 3.60(5) no . .
H42 H46 3.53(4) no . .
H42 H47 2.96(3) no . .
H42 H48 2.53(4) no . .
H43 H46 2.62(5) no . .
H43 H47 3.09(5) no . .
H45 H46 2.99(7) no . .
H45 H47 2.53(6) no . .
F1 H8 3.15(3) no . 2_565
F1 H14 2.88(5) no . 2_565
F1 H16 3.38(4) no . 2_565
F1 H19 3.06(4) no . 2_565
F2 H27 3.15(3) no . 2_676
F2 H30 3.17(4) no . 2_676
F2 H31 2.89(5) no . .
F2 H31 3.39(3) no . 2_676
F2 H32 2.98(3) no . 2_676
F2 H33 2.68(3) no . 2_676
F2 H40 3.14(3) no . 1_566
F2 H47 3.04(4) no . 1_566
F3 H4 3.47(4) no . 2_665
F3 H37 2.72(4) no . 2_665
F3 H38 3.30(4) no . 2_665
F3 H39 3.41(3) no . 2_665
F3 H44 2.95(4) no . 2_665
F4 H3 2.75(3) no . 2_676
F4 H6 2.95(4) no . 2_676
F4 H7 2.78(3) no . 2_676
F4 H12 3.55(5) no . 1_655
F4 H18 2.50(3) no . 1_666
F4 H24 3.02(4) no . 1_666
O1 H3 2.53(3) no . 2_566
O1 H6 3.43(4) no . 2_566
O1 H7 3.07(5) no . 2_566
O1 H10 3.55(3) no . 2_566
O1 H11 2.70(5) no . 2_566
O1 H29 2.92(4) no . 1_445
O2 H2 2.55(4) no . 2_555
O2 H17 3.05(4) no . 2_555
O2 H22 2.62(3) no . 2_555
O2 H23 3.49(3) no . 2_555
O2 H28 2.57(3) no . 1_445
O3 H5 3.20(5) no . 1_545
O3 H20 3.09(3) no . 2_555
O3 H27 2.64(3) no . 2_666
O3 H30 2.76(3) no . 2_666
O3 H32 2.79(4) no . 2_666
O4 H4 2.43(4) no . 1_545
O4 H5 3.02(4) no . 1_545
O4 H26 2.67(3) no . 2_655
O4 H42 3.00(4) no . 2_655
O4 H46 3.45(3) no . 2_655
O4 H48 2.67(3) no . 2_655
N1 H10 3.50(4) no . 2_566
N1 H11 3.10(5) no . 2_566
N2 H22 3.07(4) no . 2_555
N2 H23 3.40(3) no . 2_555
N3 H27 3.26(3) no . 2_666
N3 H32 3.21(5) no . 2_666
N4 H4 3.58(4) no . 1_545
N4 H46 3.38(3) no . 2_655
N4 H48 3.06(4) no . 2_655
C1 H10 3.10(4) no . 2_566
C1 H11 2.83(5) no . 2_566
C2 H11 3.02(5) no . 2_566
C2 H22 3.18(4) no . 2_555
C2 H29 3.42(4) no . 1_445
C3 H22 2.90(4) no . 2_555
C3 H23 3.04(4) no . 2_555
C4 H22 3.38(4) no . 2_555
C4 H23 2.78(5) no . 2_555
C5 H10 3.32(4) no . 2_566
C5 H16 3.25(5) no . 2_565
C5 H18 3.37(4) no . 2_565
C5 H23 3.40(5) no . 2_555
C6 H10 2.86(4) no . 2_566
C6 H11 3.27(5) no . 2_566
C6 H16 3.46(4) no . 2_565
C6 H18 3.18(4) no . 2_565
C7 H16 3.37(4) no . 2_565
C7 H18 3.22(5) no . 2_565
C7 H39 2.91(4) no . .
C8 H16 3.49(4) no . 2_565
C8 H19 3.08(4) no . 2_565
C8 H20 3.31(4) no . 2_565
C8 H39 2.99(4) no . .
C9 H19 3.13(4) no . 2_565
C9 H20 3.09(5) no . 2_565
C9 H25 3.40(3) no . 1_565
C9 H26 3.56(3) no . 2_665
C9 H39 3.10(5) no . .
C9 H42 3.25(4) no . 2_665
C10 H20 3.25(5) no . 2_565
C10 H25 3.14(4) no . 1_565
C10 H32 3.49(3) no . 2_676
C10 H39 3.10(4) no . .
C10 H42 3.20(4) no . 2_665
C10 H48 3.39(3) no . 2_665
C11 H20 3.58(5) no . 2_565
C11 H31 3.14(5) no . .
C11 H35 3.59(4) no . .
C11 H39 2.98(4) no . .
C12 H10 3.54(4) no . 2_566
C12 H18 3.48(4) no . 2_565
C12 H35 3.18(4) no . .
C12 H39 2.89(4) no . .
C14 H17 3.07(4) no . 2_565
C14 H18 3.33(4) no . 2_565
C15 H22 3.13(3) no . 1_566
C15 H23 3.52(3) no . 1_566
C15 H24 3.15(4) no . 1_566
C15 H35 3.27(3) no . 2_566
C15 H36 3.26(4) no . 2_566
C16 H43 3.19(3) no . 2_555
C16 H46 3.11(3) no . 2_555
C18 H3 3.57(4) no . 2_565
C18 H8 2.91(4) no . 2_565
C19 H25 3.41(3) no . 2_555
C19 H38 3.34(4) no . 2_555
C19 H43 3.41(3) no . 2_555
C20 H2 3.56(4) no . 2_555
C20 H11 3.10(5) no . 1_544
C20 H12 3.08(3) no . 1_544
C20 H36 3.10(3) no . 2_555
C20 H38 3.38(4) no . 2_555
C21 H32 3.27(5) no . 2_666
C21 H34 3.37(3) no . 2_666
C22 H5 3.10(5) no . 1_545
C22 H32 3.58(4) no . 2_666
C22 H48 3.06(4) no . 2_655
C23 H46 3.05(4) no . 2_655
C23 H48 2.82(4) no . 2_655
C24 H46 2.89(4) no . 2_655
C24 H48 3.33(4) no . 2_655
C25 H34 3.12(4) no . 2_666
C25 H40 3.43(4) no . 2_665
C25 H41 3.46(4) no . 2_665
C25 H46 3.54(4) no . 2_655
C26 H34 2.90(4) no . 2_666
C26 H40 3.19(4) no . 2_665
C26 H41 3.60(4) no . 2_665
C27 H13 3.30(5) no . 1_655
C27 H34 3.57(4) no . 2_666
C27 H40 3.47(4) no . 2_665
C27 H45 3.29(5) no . 2_665
C28 H9 3.57(5) no . 1_655
C28 H13 3.52(5) no . 1_655
C28 H44 3.04(4) no . 2_665
C28 H45 3.02(5) no . 2_665
C29 H1 3.43(4) no . 1_665
C29 H9 3.15(6) no . 1_655
C29 H44 3.24(4) no . 2_665
C29 H45 2.99(5) no . 2_665
C30 H1 3.28(4) no . 1_665
C30 H7 3.53(3) no . 2_676
C30 H9 2.91(6) no . 1_655
C30 H45 3.19(5) no . 2_665
C31 H6 3.57(4) no . 2_676
C31 H7 3.60(3) no . 2_676
C31 H9 3.11(6) no . 1_655
C31 H12 3.44(5) no . 1_655
C31 H45 3.40(5) no . 2_665
C32 H9 3.55(5) no . 1_655
C32 H12 3.38(5) no . 1_655
C32 H13 3.59(5) no . 1_655
C32 H34 3.38(4) no . 2_666
C32 H36 3.43(4) no . 2_666
C32 H45 3.47(5) no . 2_665
C34 H5 3.46(3) no . 2_676
C34 H40 3.40(4) no . 2_665
C34 H47 3.58(4) no . 1_566
C34 H48 3.59(3) no . 1_566
C35 H10 3.38(4) no . 2_566
C35 H12 3.20(4) no . 2_566
C35 H24 3.49(3) no . 2_555
C35 H30 3.19(4) no . 2_666
C35 H47 3.51(3) no . 1_566
C36 H21 3.58(3) no . 2_555
C36 H23 3.46(3) no . 2_555
C36 H42 3.55(4) no . 2_665
C38 H33 3.17(4) no . 2_665
C38 H37 3.26(3) no . 2_665
C39 H15 3.20(3) no . 2_555
C39 H21 3.47(4) no . 2_555
C40 H5 3.35(4) no . 2_665
C40 H15 3.19(3) no . 2_555
C40 H31 3.51(4) no . 1_544
C40 H34 3.45(3) no . 1_544
C40 H35 3.59(2) no . 1_544
H1 C29 3.43(4) no . 1_445
H1 C30 3.28(4) no . 1_445
H1 H11 3.33(5) no . 2_566
H1 H22 3.44(6) no . 2_555
H1 H28 3.06(5) no . 1_445
H1 H29 2.80(6) no . 1_445
H1 H43 3.36(4) no . 2_555
H2 O2 2.55(4) no . 2_555
H2 C20 3.56(4) no . 2_555
H2 H23 2.75(6) no . 2_555
H2 H28 3.13(5) no . 2_665
H3 F4 2.75(3) no . 2_676
H3 O1 2.53(3) no . 2_566
H3 C18 3.57(4) no . 2_565
H3 H10 2.94(6) no . 2_566
H3 H16 3.53(5) no . 2_565
H3 H18 2.81(6) no . 2_565
H4 F3 3.47(4) no . 2_665
H4 O4 2.43(4) no . 1_565
H4 N4 3.58(4) no . 1_565
H4 H14 3.33(5) no . 2_565
H4 H19 3.08(6) no . 2_565
H4 H20 3.35(6) no . 2_565
H4 H25 3.20(5) no . 1_565
H4 H26 2.87(5) no . 2_665
H4 H42 3.06(6) no . 2_665
H4 H43 3.25(6) no . 1_565
H5 O3 3.20(5) no . 1_565
H5 O4 3.02(4) no . 1_565
H5 C22 3.10(5) no . 1_565
H5 C34 3.46(3) no . 2_676
H5 C40 3.35(4) no . 2_665
H5 H25 2.65(6) no . 1_565
H5 H31 3.41(4) no . 2_676
H5 H32 2.77(4) no . 2_676
H5 H42 2.85(6) no . 2_665
H5 H47 3.56(5) no . 2_665
H5 H48 2.43(5) no . 2_665
H6 F4 2.95(4) no . 2_676
H6 O1 3.43(4) no . 2_566
H6 C31 3.57(4) no . 2_676
H6 H10 2.83(5) no . 2_566
H6 H15 3.50(6) no . 2_566
H6 H35 2.90(6) no . .
H6 H39 3.38(5) no . .
H7 F4 2.78(3) no . 2_676
H7 O1 3.07(5) no . 2_566
H7 C30 3.53(3) no . 2_676
H7 C31 3.60(3) no . 2_676
H7 H17 3.24(6) no . 2_565
H7 H18 3.08(5) no . 2_565
H7 H29 2.89(4) no . 2_676
H8 F1 3.15(3) no . 2_565
H8 C18 2.91(4) no . 2_565
H8 H16 2.98(5) no . 2_565
H8 H17 2.40(6) no . 2_565
H8 H18 2.73(5) no . 2_565
H9 C28 3.57(5) no . 1_455
H9 C29 3.15(6) no . 1_455
H9 C30 2.91(6) no . 1_455
H9 C31 3.11(6) no . 1_455
H9 C32 3.55(5) no . 1_455
H9 H17 3.18(6) no . 2_565
H9 H28 3.51(7) no . 1_455
H9 H29 3.16(7) no . 1_455
H10 O1 3.55(3) no . 2_566
H10 N1 3.50(4) no . 2_566
H10 C1 3.10(4) no . 2_566
H10 C5 3.32(4) no . 2_566
H10 C6 2.86(4) no . 2_566
H10 C12 3.54(4) no . 2_566
H10 C35 3.38(4) no . 2_566
H10 H3 2.94(6) no . 2_566
H10 H6 2.83(5) no . 2_566
H10 H22 3.41(4) no . 1_566
H10 H23 3.41(5) no . 1_566
H10 H24 3.42(5) no . 1_566
H10 H35 2.73(4) no . 2_566
H10 H36 3.09(6) no . 2_566
H11 O1 2.70(5) no . 2_566
H11 N1 3.10(5) no . 2_566
H11 C1 2.83(5) no . 2_566
H11 C2 3.02(5) no . 2_566
H11 C6 3.27(5) no . 2_566
H11 C20 3.10(5) no . 1_566
H11 H1 3.33(5) no . 2_566
H11 H22 2.54(5) no . 1_566
H11 H23 3.29(6) no . 1_566
H11 H24 3.01(6) no . 1_566
H11 H29 3.08(4) no . 2_676
H12 F4 3.55(5) no . 1_455
H12 C20 3.08(3) no . 1_566
H12 C31 3.44(5) no . 1_455
H12 C32 3.38(5) no . 1_455
H12 C35 3.20(4) no . 2_566
H12 H22 2.96(4) no . 1_566
H12 H23 3.30(5) no . 1_566
H12 H24 2.52(5) no . 1_566
H12 H30 3.37(6) no . 1_455
H12 H34 3.41(4) no . 2_566
H12 H35 3.03(5) no . 2_566
H12 H36 2.60(5) no . 2_566
H13 C27 3.30(5) no . 1_455
H13 C28 3.52(5) no . 1_455
H13 C32 3.59(5) no . 1_455
H13 H26 3.46(5) no . 1_455
H13 H34 3.46(5) no . 2_566
H13 H35 3.54(5) no . 2_566
H13 H43 3.57(5) no . 2_555
H13 H46 2.79(4) no . 2_555
H14 F1 2.88(5) no . 2_565
H14 H4 3.33(5) no . 2_565
H14 H43 2.92(4) no . 2_555
H14 H46 3.43(5) no . 2_555
H15 C39 3.20(3) no . 2_555
H15 C40 3.19(3) no . 2_555
H15 H6 3.50(6) no . 2_566
H15 H35 3.32(5) no . 2_566
H15 H43 2.78(4) no . 2_555
H15 H45 2.95(5) no . 2_555
H15 H46 2.69(5) no . 2_555
H15 H47 2.98(5) no . 2_555
H16 F1 3.38(4) no . 2_565
H16 C5 3.25(5) no . 2_565
H16 C6 3.46(4) no . 2_565
H16 C7 3.37(4) no . 2_565
H16 C8 3.49(4) no . 2_565
H16 H3 3.53(5) no . 2_565
H16 H8 2.98(5) no . 2_565
H17 O2 3.05(4) no . 2_555
H17 C14 3.07(4) no . 2_565
H17 H7 3.24(6) no . 2_565
H17 H8 2.40(6) no . 2_565
H17 H9 3.18(6) no . 2_565
H17 H28 3.45(5) no . 2_665
H18 F4 2.50(3) no . 1_444
H18 C5 3.37(4) no . 2_565
H18 C6 3.18(4) no . 2_565
H18 C7 3.22(5) no . 2_565
H18 C12 3.48(4) no . 2_565
H18 C14 3.33(4) no . 2_565
H18 H3 2.81(6) no . 2_565
H18 H7 3.08(5) no . 2_565
H18 H8 2.73(5) no . 2_565
H19 F1 3.06(4) no . 2_565
H19 C8 3.08(4) no . 2_565
H19 C9 3.13(4) no . 2_565
H19 H4 3.08(6) no . 2_565
H19 H43 3.02(5) no . 2_555
H20 O3 3.09(3) no . 2_555
H20 C8 3.31(4) no . 2_565
H20 C9 3.09(5) no . 2_565
H20 C10 3.25(5) no . 2_565
H20 C11 3.58(5) no . 2_565
H20 H4 3.35(6) no . 2_565
H20 H25 2.97(4) no . 2_555
H20 H36 3.55(5) no . 2_555
H20 H38 3.26(6) no . 2_555
H21 C36 3.58(3) no . 2_555
H21 C39 3.47(4) no . 2_555
H21 H25 3.11(5) no . 2_555
H21 H28 3.10(6) no . 1_445
H21 H38 2.63(4) no . 2_555
H21 H43 2.98(5) no . 2_555
H21 H44 3.02(5) no . 2_555
H22 O2 2.62(3) no . 2_555
H22 N2 3.07(4) no . 2_555
H22 C2 3.18(4) no . 2_555
H22 C3 2.90(4) no . 2_555
H22 C4 3.38(4) no . 2_555
H22 C15 3.13(3) no . 1_544
H22 H1 3.44(6) no . 2_555
H22 H10 3.41(4) no . 1_544
H22 H11 2.54(5) no . 1_544
H22 H12 2.96(4) no . 1_544
H22 H29 3.38(5) no . 2_665
H23 O2 3.49(3) no . 2_555
H23 N2 3.40(3) no . 2_555
H23 C3 3.04(4) no . 2_555
H23 C4 2.78(5) no . 2_555
H23 C5 3.40(5) no . 2_555
H23 C15 3.52(3) no . 1_544
H23 C36 3.46(3) no . 2_555
H23 H2 2.75(6) no . 2_555
H23 H10 3.41(5) no . 1_544
H23 H11 3.29(6) no . 1_544
H23 H12 3.30(5) no . 1_544
H23 H36 2.84(4) no . 2_555
H23 H38 2.64(5) no . 2_555
H23 H39 3.48(4) no . 2_555
H24 F4 3.02(4) no . 1_444
H24 C15 3.15(4) no . 1_544
H24 C35 3.49(3) no . 2_555
H24 H10 3.42(5) no . 1_544
H24 H11 3.01(6) no . 1_544
H24 H12 2.52(5) no . 1_544
H24 H30 3.45(5) no . 1_444
H24 H36 2.51(4) no . 2_555
H24 H38 3.40(5) no . 2_555
H25 C9 3.40(3) no . 1_545
H25 C10 3.14(4) no . 1_545
H25 C19 3.41(3) no . 2_555
H25 H4 3.20(5) no . 1_545
H25 H5 2.65(6) no . 1_545
H25 H20 2.97(4) no . 2_555
H25 H21 3.11(5) no . 2_555
H25 H48 3.28(5) no . 2_655
H26 O4 2.67(3) no . 2_655
H26 C9 3.56(3) no . 2_665
H26 H4 2.87(5) no . 2_665
H26 H13 3.46(5) no . 1_655
H26 H46 2.91(6) no . 2_655
H27 F2 3.15(3) no . 2_676
H27 O3 2.64(3) no . 2_666
H27 N3 3.26(3) no . 2_666
H27 H34 2.98(5) no . 2_666
H27 H40 3.01(6) no . 2_665
H28 O2 2.57(3) no . 1_665
H28 H1 3.06(5) no . 1_665
H28 H2 3.13(5) no . 2_665
H28 H9 3.51(7) no . 1_655
H28 H17 3.45(5) no . 2_665
H28 H21 3.10(6) no . 1_665
H28 H44 3.29(5) no . 2_665
H28 H45 3.34(6) no . 2_665
H29 O1 2.92(4) no . 1_665
H29 C2 3.42(4) no . 1_665
H29 H1 2.80(6) no . 1_665
H29 H7 2.89(4) no . 2_676
H29 H9 3.16(7) no . 1_655
H29 H11 3.08(4) no . 2_676
H29 H22 3.38(5) no . 2_665
H30 F2 3.17(4) no . 2_676
H30 O3 2.76(3) no . 2_666
H30 C35 3.19(4) no . 2_666
H30 H12 3.37(6) no . 1_655
H30 H24 3.45(5) no . 1_666
H30 H34 2.81(5) no . 2_666
H30 H36 2.76(6) no . 2_666
H31 F2 2.89(5) no . .
H31 F2 3.39(3) no . 2_676
H31 C11 3.14(5) no . .
H31 C40 3.51(4) no . 1_566
H31 H5 3.41(4) no . 2_676
H31 H47 2.86(5) no . 1_566
H31 H48 3.19(4) no . 1_566
H32 F2 2.98(3) no . 2_676
H32 O3 2.79(4) no . 2_666
H32 N3 3.21(5) no . 2_666
H32 C10 3.49(3) no . 2_676
H32 C21 3.27(5) no . 2_666
H32 C22 3.58(4) no . 2_666
H32 H5 2.77(4) no . 2_676
H32 H47 3.45(5) no . 1_566
H32 H48 3.06(5) no . 1_566
H33 F2 2.68(3) no . 2_676
H33 C38 3.17(4) no . 2_665
H33 H40 2.47(5) no . 2_665
H33 H41 3.59(5) no . 2_665
H33 H42 3.09(6) no . 2_665
H34 C21 3.37(3) no . 2_666
H34 C25 3.12(4) no . 2_666
H34 C26 2.90(4) no . 2_666
H34 C27 3.57(4) no . 2_666
H34 C32 3.38(4) no . 2_666
H34 C40 3.45(3) no . 1_566
H34 H12 3.41(4) no . 2_566
H34 H13 3.46(5) no . 2_566
H34 H27 2.98(5) no . 2_666
H34 H30 2.81(5) no . 2_666
H34 H46 3.12(4) no . 1_566
H34 H47 3.22(5) no . 1_566
H34 H48 3.30(3) no . 1_566
H35 C11 3.59(4) no . .
H35 C12 3.18(4) no . .
H35 C15 3.27(3) no . 2_566
H35 C40 3.59(2) no . 1_566
H35 H6 2.90(6) no . .
H35 H10 2.73(4) no . 2_566
H35 H12 3.03(5) no . 2_566
H35 H13 3.54(5) no . 2_566
H35 H15 3.32(5) no . 2_566
H35 H46 3.44(4) no . 1_566
H35 H47 2.95(4) no . 1_566
H36 C15 3.26(4) no . 2_566
H36 C20 3.10(3) no . 2_555
H36 C32 3.43(4) no . 2_666
H36 H10 3.09(6) no . 2_566
H36 H12 2.60(5) no . 2_566
H36 H20 3.55(5) no . 2_555
H36 H23 2.84(4) no . 2_555
H36 H24 2.51(4) no . 2_555
H36 H30 2.76(6) no . 2_666
H37 F3 2.72(4) no . 2_665
H37 C38 3.26(3) no . 2_665
H37 H40 3.23(4) no . 2_665
H37 H41 3.18(5) no . 2_665
H37 H42 2.89(5) no . 2_665
H38 F3 3.30(4) no . 2_665
H38 C19 3.34(4) no . 2_555
H38 C20 3.38(4) no . 2_555
H38 H20 3.26(6) no . 2_555
H38 H21 2.63(4) no . 2_555
H38 H23 2.64(5) no . 2_555
H38 H24 3.40(5) no . 2_555
H39 F3 3.41(3) no . 2_665
H39 C7 2.91(4) no . .
H39 C8 2.99(4) no . .
H39 C9 3.10(5) no . .
H39 C10 3.10(4) no . .
H39 C11 2.98(4) no . .
H39 C12 2.89(4) no . .
H39 H6 3.38(5) no . .
H39 H23 3.48(4) no . 2_555
H39 H42 3.45(5) no . 2_665
H40 F2 3.14(3) no . 1_544
H40 C25 3.43(4) no . 2_665
H40 C26 3.19(4) no . 2_665
H40 C27 3.47(4) no . 2_665
H40 C34 3.40(4) no . 2_665
H40 H27 3.01(6) no . 2_665
H40 H33 2.47(5) no . 2_665
H40 H37 3.23(4) no . 2_665
H41 C25 3.46(4) no . 2_665
H41 C26 3.60(4) no . 2_665
H41 H33 3.59(5) no . 2_665
H41 H37 3.18(5) no . 2_665
H41 H41 3.37(5) no . 2_665
H42 O4 3.00(4) no . 2_655
H42 C9 3.25(4) no . 2_665
H42 C10 3.20(4) no . 2_665
H42 C36 3.55(4) no . 2_665
H42 H4 3.06(6) no . 2_665
H42 H5 2.85(6) no . 2_665
H42 H33 3.09(6) no . 2_665
H42 H37 2.89(5) no . 2_665
H42 H39 3.45(5) no . 2_665
H43 C16 3.19(3) no . 2_555
H43 C19 3.41(3) no . 2_555
H43 H1 3.36(4) no . 2_555
H43 H4 3.25(6) no . 1_545
H43 H13 3.57(5) no . 2_555
H43 H14 2.92(4) no . 2_555
H43 H15 2.78(4) no . 2_555
H43 H19 3.02(5) no . 2_555
H43 H21 2.98(5) no . 2_555
H44 F3 2.95(4) no . 2_665
H44 C28 3.04(4) no . 2_665
H44 C29 3.24(4) no . 2_665
H44 H21 3.02(5) no . 2_555
H44 H28 3.29(5) no . 2_665
H45 C27 3.29(5) no . 2_665
H45 C28 3.02(5) no . 2_665
H45 C29 2.99(5) no . 2_665
H45 C30 3.19(5) no . 2_665
H45 C31 3.40(5) no . 2_665
H45 C32 3.47(5) no . 2_665
H45 H15 2.95(5) no . 2_555
H45 H28 3.34(6) no . 2_665
H46 O4 3.45(3) no . 2_655
H46 N4 3.38(3) no . 2_655
H46 C16 3.11(3) no . 2_555
H46 C23 3.05(4) no . 2_655
H46 C24 2.89(4) no . 2_655
H46 C25 3.54(4) no . 2_655
H46 H13 2.79(4) no . 2_555
H46 H14 3.43(5) no . 2_555
H46 H15 2.69(5) no . 2_555
H46 H26 2.91(6) no . 2_655
H46 H34 3.12(4) no . 1_544
H46 H35 3.44(4) no . 1_544
H47 F2 3.04(4) no . 1_544
H47 C34 3.58(4) no . 1_544
H47 C35 3.51(3) no . 1_544
H47 H5 3.56(5) no . 2_665
H47 H15 2.98(5) no . 2_555
H47 H31 2.86(5) no . 1_544
H47 H32 3.45(5) no . 1_544
H47 H34 3.22(5) no . 1_544
H47 H35 2.95(4) no . 1_544
H48 O4 2.67(3) no . 2_655
H48 N4 3.06(4) no . 2_655
H48 C10 3.39(3) no . 2_665
H48 C22 3.06(4) no . 2_655
H48 C23 2.82(4) no . 2_655
H48 C24 3.33(4) no . 2_655
H48 C34 3.59(3) no . 1_544
H48 H5 2.43(5) no . 2_665
H48 H25 3.28(5) no . 2_655
H48 H31 3.19(4) no . 1_544
H48 H32 3.06(5) no . 1_544
H48 H34 3.30(3) no . 1_544
O3 N3 3.754(4) no . 2_666
N3 O3 3.754(4) no . 2_666
N3 N3 3.499(4) no . 2_666
O3 O3 4.389(5) no . 2_666
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 N1 C1 C2 45.3(4) no . . . .
O1 N1 C1 C6 -130.2(3) no . . . .
O1 N1 C13 C14 170.83(14) no . . . .
O1 N1 C13 C15 50.3(2) no . . . .
O1 N1 C13 C16 -69.1(3) no . . . .
C1 N1 C13 C14 -42.5(3) no . . . .
C1 N1 C13 C15 -163.00(16) no . . . .
C1 N1 C13 C16 77.6(3) no . . . .
C13 N1 C1 C2 -102.2(3) no . . . .
C13 N1 C1 C6 82.3(3) no . . . .
O2 N2 C3 C2 -48.5(4) no . . . .
O2 N2 C3 C4 130.1(3) no . . . .
O2 N2 C17 C18 -171.9(2) no . . . .
O2 N2 C17 C19 67.8(3) no . . . .
O2 N2 C17 C20 -50.9(3) no . . . .
C3 N2 C17 C18 43.7(4) no . . . .
C3 N2 C17 C19 -76.6(3) no . . . .
C3 N2 C17 C20 164.7(2) no . . . .
C17 N2 C3 C2 96.5(3) no . . . .
C17 N2 C3 C4 -84.9(4) no . . . .
O3 N3 C21 C22 35.0(4) no . . . .
O3 N3 C21 C26 -143.3(3) no . . . .
O3 N3 C33 C34 141.62(19) no . . . .
O3 N3 C33 C35 22.0(3) no . . . .
O3 N3 C33 C36 -97.7(3) no . . . .
C21 N3 C33 C34 -67.2(3) no . . . .
C21 N3 C33 C35 173.17(14) no . . . .
C21 N3 C33 C36 53.4(3) no . . . .
C33 N3 C21 C22 -116.8(3) no . . . .
C33 N3 C21 C26 65.0(4) no . . . .
O4 N4 C23 C22 -45.3(4) no . . . .
O4 N4 C23 C24 134.0(3) no . . . .
O4 N4 C37 C38 -169.6(2) no . . . .
O4 N4 C37 C39 70.1(3) no . . . .
O4 N4 C37 C40 -49.1(3) no . . . .
C23 N4 C37 C38 47.3(3) no . . . .
C23 N4 C37 C39 -73.0(3) no . . . .
C23 N4 C37 C40 167.79(19) no . . . .
C37 N4 C23 C22 98.1(3) no . . . .
C37 N4 C23 C24 -82.6(4) no . . . .
N1 C1 C2 C3 -178.5(3) no . . . .
N1 C1 C6 C5 175.1(3) no . . . .
C2 C1 C6 C5 -0.3(5) no . . . .
C6 C1 C2 C3 -3.0(5) no . . . .
C1 C2 C3 N2 -176.8(3) no . . . .
C1 C2 C3 C4 4.6(5) no . . . .
N2 C3 C4 C5 178.6(3) no . . . .
C2 C3 C4 C5 -2.8(5) no . . . .
C3 C4 C5 C6 -0.6(5) no . . . .
C3 C4 C5 C7 173.8(3) no . . . .
C4 C5 C6 C1 2.1(5) no . . . .
C4 C5 C7 C8 35.5(6) no . . . .
C4 C5 C7 C12 -144.2(3) no . . . .
C6 C5 C7 C8 -150.1(3) no . . . .
C6 C5 C7 C12 30.3(5) no . . . .
C7 C5 C6 C1 -172.5(3) no . . . .
C5 C7 C8 F1 2.6(6) no . . . .
C5 C7 C8 C9 -179.9(3) no . . . .
C5 C7 C12 C11 -179.5(3) no . . . .
C8 C7 C12 C11 0.8(5) no . . . .
C12 C7 C8 F1 -177.8(3) no . . . .
C12 C7 C8 C9 -0.2(6) no . . . .
F1 C8 C9 C10 177.7(3) no . . . .
C7 C8 C9 C10 0.2(6) no . . . .
C8 C9 C10 C11 -0.6(6) no . . . .
C9 C10 C11 F2 179.6(4) no . . . .
C9 C10 C11 C12 1.2(6) no . . . .
F2 C11 C12 C7 -179.7(3) no . . . .
C10 C11 C12 C7 -1.3(6) no . . . .
N3 C21 C22 C23 179.5(3) no . . . .
N3 C21 C26 C25 179.0(3) no . . . .
C22 C21 C26 C25 0.9(6) no . . . .
C26 C21 C22 C23 -2.2(5) no . . . .
C21 C22 C23 N4 -177.6(3) no . . . .
C21 C22 C23 C24 3.0(5) no . . . .
N4 C23 C24 C25 178.2(3) no . . . .
C22 C23 C24 C25 -2.5(5) no . . . .
C23 C24 C25 C26 1.0(5) no . . . .
C23 C24 C25 C27 179.2(3) no . . . .
C24 C25 C26 C21 -0.3(5) no . . . .
C24 C25 C27 C28 31.1(6) no . . . .
C24 C25 C27 C32 -150.7(3) no . . . .
C26 C25 C27 C28 -150.7(4) no . . . .
C26 C25 C27 C32 27.5(5) no . . . .
C27 C25 C26 C21 -178.5(3) no . . . .
C25 C27 C28 F3 0.7(6) no . . . .
C25 C27 C28 C29 177.6(3) no . . . .
C25 C27 C32 C31 -177.0(3) no . . . .
C28 C27 C32 C31 1.3(5) no . . . .
C32 C27 C28 F3 -177.6(3) no . . . .
C32 C27 C28 C29 -0.7(6) no . . . .
F3 C28 C29 C30 176.5(3) no . . . .
C27 C28 C29 C30 -0.4(6) no . . . .
C28 C29 C30 C31 0.8(6) no . . . .
C29 C30 C31 F4 178.7(4) no . . . .
C29 C30 C31 C32 -0.2(6) no . . . .
F4 C31 C32 C27 -179.8(3) no . . . .
C30 C31 C32 C27 -0.9(6) no . . . .
