#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/58/1505878.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_1505878
loop_
_publ_author_name
'Shimada, Taichi'
'Yoshioka, Masamitsu'
'Konno, Tsutomu'
'Ishihara, Takashi'
_publ_section_title
;
 Highly stereoselective TiCl4-Catalyzed Evans-aldol and Et3Al-mediated
 Reformatsky reactions. Efficient accesses to optically active syn- or
 anti-alpha-trifluoromethyl-beta-hydroxy carboxylic acid derivatives.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1129
_journal_page_last               1131
_journal_paper_doi               10.1021/ol0531435
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C26 H24 F3 N O4 '
_chemical_formula_sum            'C26 H24 F3 N O4'
_chemical_formula_weight         471.48
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.83(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.06(2)
_cell_length_b                   10.836(5)
_cell_length_c                   9.436(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    198.1
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      25.1
_cell_volume                     1192(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  SHELXL
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5316
_diffrn_reflns_theta_full        66.90
_diffrn_reflns_theta_max         66.90
_diffrn_standards_decay_%        -7.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             492.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     403
_refine_ls_number_reflns         2243
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0710P)²+0.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2023
_reflns_number_total             2250
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ol0531435si20060130_091739.cif
_cod_data_source_block           '_shima-03'
_cod_original_formula_sum        'C26 H24 F3 N O4 '
_cod_database_code               1505878
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,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
F(1) F 0.2552(2) 0.5785(3) 0.4804(2) 0.0737(7) Uani 1.00 1 d
F(2) F 0.2316(2) 0.6895(2) 0.6573(2) 0.0628(5) Uani 1.00 1 d
F(3) F 0.2114(2) 0.4936(2) 0.6627(2) 0.0628(5) Uani 1.00 1 d
O(1) O 0.0339(2) 0.4067(2) 0.3942(2) 0.0416(4) Uani 1.00 1 d
O(2) O 0.0088(2) 0.6691(2) 0.7147(2) 0.0391(4) Uani 1.00 1 d
O(3) O 0.0200(2) 0.7742(2) 0.2430(2) 0.0442(5) Uani 1.00 1 d
O(4) O -0.0390(2) 0.6778(2) 0.0286(2) 0.0409(4) Uani 1.00 1 d
N(1) N -0.0024(2) 0.5593(2) 0.2271(2) 0.0306(4) Uani 1.00 1 d
C(1) C 0.0328(2) 0.5175(2) 0.3691(3) 0.0319(5) Uani 1.00 1 d
C(2) C 0.0649(2) 0.6079(2) 0.4952(2) 0.0310(5) Uani 1.00 1 d
C(3) C -0.0148(2) 0.5843(2) 0.5974(2) 0.0321(5) Uani 1.00 1 d
C(4) C 0.1902(2) 0.5915(3) 0.5747(3) 0.0452(6) Uani 1.00 1 d
C(5) C -0.1393(2) 0.5830(2) 0.5107(2) 0.0333(5) Uani 1.00 1 d
C(6) C -0.2067(2) 0.4807(3) 0.5186(3) 0.0433(6) Uani 1.00 1 d
C(7) C -0.3192(3) 0.4738(4) 0.4340(4) 0.0544(7) Uani 1.00 1 d
C(8) C -0.3653(3) 0.5704(4) 0.3448(4) 0.0554(8) Uani 1.00 1 d
C(9) C -0.3012(3) 0.6748(4) 0.3389(3) 0.0501(7) Uani 1.00 1 d
C(10) C -0.1881(2) 0.6820(3) 0.4212(3) 0.0389(5) Uani 1.00 1 d
C(11) C -0.0041(2) 0.6812(3) 0.1751(3) 0.0350(5) Uani 1.00 1 d
C(12) C -0.0494(3) 0.5516(3) -0.0233(3) 0.0390(6) Uani 1.00 1 d
C(13) C -0.0600(2) 0.4752(2) 0.1076(3) 0.0321(5) Uani 1.00 1 d
C(14) C -0.1838(2) 0.4532(3) 0.1152(3) 0.0384(6) Uani 1.00 1 d
C(15) C -0.2532(2) 0.3812(3) -0.0142(3) 0.0366(6) Uani 1.00 1 d
C(16) C -0.3359(3) 0.4412(4) -0.1219(4) 0.0560(8) Uani 1.00 1 d
C(17) C -0.3977(3) 0.3780(5) -0.2442(4) 0.073(1) Uani 1.00 1 d
C(18) C -0.3759(4) 0.2554(5) -0.2603(4) 0.073(1) Uani 1.00 1 d
C(19) C -0.2954(4) 0.1940(4) -0.1543(4) 0.067(1) Uani 1.00 1 d
C(20) C -0.2338(3) 0.2562(3) -0.0301(3) 0.0475(7) Uani 1.00 1 d
C(21) C 0.2937(7) 0.3471(7) 0.0580(8) 0.112(2) Uani 1.00 1 d
C(22) C 0.2722(5) 0.3074(6) 0.1834(8) 0.094(2) Uani 1.00 1 d
C(23) C 0.3582(5) 0.2542(5) 0.2894(6) 0.087(1) Uani 1.00 1 d
C(24) C 0.4641(4) 0.2394(6) 0.2675(7) 0.092(2) Uani 1.00 1 d
C(25) C 0.4853(5) 0.2813(8) 0.1457(8) 0.116(3) Uani 1.00 1 d
C(26) C 0.4048(8) 0.3320(8) 0.0412(7) 0.125(3) Uani 1.00 1 d
H(1) H 0.055(2) 0.689(3) 0.460(3) 0.034(7) Uiso 1.00 1 c
H(2) H -0.000(3) 0.513(4) 0.638(4) 0.039(8) Uiso 1.00 1 c
H(3) H -0.004(3) 0.731(4) 0.680(4) 0.033(8) Uiso 1.00 1 c
H(4) H -0.177(3) 0.407(4) 0.590(4) 0.06(1) Uiso 1.00 1 c
H(5) H -0.356(5) 0.392(5) 0.444(6) 0.09(2) Uiso 1.00 1 c
H(6) H -0.444(4) 0.563(5) 0.282(5) 0.09(1) Uiso 1.00 1 c
H(7) H -0.326(3) 0.736(3) 0.282(4) 0.041(8) Uiso 1.00 1 c
H(8) H -0.145(3) 0.756(3) 0.424(3) 0.038(7) Uiso 1.00 1 c
H(9) H -0.112(3) 0.544(3) -0.100(4) 0.046(8) Uiso 1.00 1 c
H(10) H 0.020(3) 0.537(4) -0.056(4) 0.06(1) Uiso 1.00 1 c
H(11) H -0.017(3) 0.396(3) 0.109(3) 0.036(7) Uiso 1.00 1 c
H(12) H -0.221(3) 0.531(4) 0.118(4) 0.047(9) Uiso 1.00 1 c
H(13) H -0.189(2) 0.412(3) 0.199(3) 0.031(7) Uiso 1.00 1 c
H(14) H -0.345(4) 0.531(5) -0.104(5) 0.07(1) Uiso 1.00 1 c
H(15) H -0.453(6) 0.437(6) -0.324(7) 0.12(2) Uiso 1.00 1 c
H(16) H -0.412(5) 0.211(6) -0.336(6) 0.10(2) Uiso 1.00 1 c
H(17) H -0.284(5) 0.106(6) -0.158(6) 0.10(2) Uiso 1.00 1 c
H(18) H -0.178(4) 0.215(4) 0.044(5) 0.07(1) Uiso 1.00 1 c
H(19) H 0.248(7) 0.395(8) -0.008(9) 0.13(3) Uiso 1.00 1 c
H(20) H 0.195(6) 0.307(6) 0.205(7) 0.12(2) Uiso 1.00 1 c
H(21) H 0.335(8) 0.23(1) 0.38(1) 0.19(4) Uiso 1.00 1 c
H(22) H 0.525(6) 0.193(7) 0.334(8) 0.13(2) Uiso 1.00 1 c
H(23) H 0.57(1) 0.28(1) 0.12(1) 0.26(5) Uiso 1.00 1 c
H(24) H 0.417(7) 0.356(8) -0.06(1) 0.15(3) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
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 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.073 0.053
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
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
C(3) O(2) H(3) 105(2) no
C(11) O(4) C(12) 110.7(2) yes
C(1) N(1) C(11) 128.5(2) yes
C(1) N(1) C(13) 120.5(2) yes
C(11) N(1) C(13) 110.5(2) yes
C(2) C(1) O(1) 119.7(2) yes
C(2) C(1) N(1) 120.4(2) yes
O(1) C(1) N(1) 119.9(2) yes
C(3) C(2) C(4) 111.8(2) yes
C(3) C(2) H(1) 109(2) no
C(3) C(2) C(1) 108.0(2) yes
C(4) C(2) H(1) 107(1) no
C(4) C(2) C(1) 109.6(2) yes
H(1) C(2) C(1) 110(1) no
C(5) C(3) H(2) 106(2) no
C(5) C(3) O(2) 113.7(2) yes
C(5) C(3) C(2) 110.7(2) yes
H(2) C(3) O(2) 104(2) no
H(2) C(3) C(2) 109(2) no
O(2) C(3) C(2) 110.4(2) yes
F(1) C(4) F(2) 106.0(3) yes
F(1) C(4) F(3) 106.2(3) yes
F(1) C(4) C(2) 111.3(2) yes
F(2) C(4) F(3) 106.6(2) yes
F(2) C(4) C(2) 111.9(2) yes
F(3) C(4) C(2) 114.3(2) yes
C(6) C(5) C(10) 118.9(2) yes
C(6) C(5) C(3) 119.4(2) yes
C(10) C(5) C(3) 121.7(2) yes
C(7) C(6) H(4) 116(2) no
C(7) C(6) C(5) 120.8(3) yes
H(4) C(6) C(5) 122(2) no
C(8) C(7) H(5) 127(2) no
C(8) C(7) C(6) 119.7(3) yes
H(5) C(7) C(6) 112(2) no
C(9) C(8) H(6) 120(3) no
C(9) C(8) C(7) 120.6(3) yes
H(6) C(8) C(7) 119(3) no
C(10) C(9) H(7) 116(2) no
C(10) C(9) C(8) 120.3(3) yes
H(7) C(9) C(8) 123(2) no
H(8) C(10) C(5) 118(1) no
H(8) C(10) C(9) 121(1) no
C(5) C(10) C(9) 119.7(3) yes
O(3) C(11) O(4) 123.3(2) yes
O(3) C(11) N(1) 128.8(2) yes
O(4) C(11) N(1) 107.9(2) yes
C(13) C(12) H(9) 111(2) no
C(13) C(12) H(10) 115(2) no
C(13) C(12) O(4) 104.9(2) yes
H(9) C(12) H(10) 110(3) no
H(9) C(12) O(4) 109(2) no
H(10) C(12) O(4) 104(2) no
C(14) C(13) H(11) 111(2) no
C(14) C(13) N(1) 109.5(2) yes
C(14) C(13) C(12) 114.1(2) yes
H(11) C(13) N(1) 112(1) no
H(11) C(13) C(12) 109(1) no
N(1) C(13) C(12) 99.4(2) yes
C(15) C(14) H(12) 107(1) no
C(15) C(14) H(13) 107(1) no
C(15) C(14) C(13) 112.8(2) yes
H(12) C(14) H(13) 105(3) no
H(12) C(14) C(13) 109(2) no
H(13) C(14) C(13) 113(1) no
C(16) C(15) C(20) 119.1(3) yes
C(16) C(15) C(14) 119.7(3) yes
C(20) C(15) C(14) 121.2(2) yes
C(17) C(16) H(14) 124(2) no
C(17) C(16) C(15) 120.7(4) yes
H(14) C(16) C(15) 114(2) no
C(18) C(17) H(15) 126(3) no
C(18) C(17) C(16) 119.6(4) yes
H(15) C(17) C(16) 113(3) no
C(19) C(18) H(16) 116(4) no
C(19) C(18) C(17) 120.6(4) yes
H(16) C(18) C(17) 123(3) no
C(20) C(19) H(17) 117(3) no
C(20) C(19) C(18) 120.3(4) yes
H(17) C(19) C(18) 122(3) no
H(18) C(20) C(15) 118(2) no
H(18) C(20) C(19) 121(2) no
C(15) C(20) C(19) 119.7(3) yes
C(22) C(21) C(26) 117.9(6) yes
C(22) C(21) H(19) 125(6) no
C(26) C(21) H(19) 115(6) no
C(23) C(22) H(20) 114(3) no
C(23) C(22) C(21) 119.7(6) yes
H(20) C(22) C(21) 125(3) no
C(24) C(23) H(21) 125(5) no
C(24) C(23) C(22) 120.4(6) yes
H(21) C(23) C(22) 114(5) no
C(25) C(24) H(22) 117(4) no
C(25) C(24) C(23) 119.5(5) yes
H(22) C(24) C(23) 123(4) no
C(26) C(25) H(23) 111(6) no
C(26) C(25) C(24) 121.8(7) yes
H(23) C(25) C(24) 126(6) no
H(24) C(26) C(21) 115(4) no
H(24) C(26) C(25) 123(4) no
C(21) C(26) C(25) 120.6(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
F(1) C(4) 1.337(4) yes
F(2) C(4) 1.336(4) yes
F(3) C(4) 1.331(4) yes
O(1) C(1) 1.223(3) yes
O(2) C(3) 1.410(3) yes
O(2) H(3) 0.75(4) no
O(3) C(11) 1.189(3) yes
O(4) C(11) 1.339(3) yes
O(4) C(12) 1.447(3) yes
N(1) C(1) 1.375(3) yes
N(1) C(11) 1.407(3) yes
N(1) C(13) 1.478(3) yes
C(1) C(2) 1.513(3) yes
C(2) C(3) 1.547(4) yes
C(2) C(4) 1.516(3) yes
C(2) H(1) 0.94(4) no
C(3) C(5) 1.515(3) yes
C(3) H(2) 0.87(4) no
C(5) C(6) 1.388(4) yes
C(5) C(10) 1.399(4) yes
C(6) C(7) 1.389(4) yes
C(6) H(4) 1.04(4) no
C(7) C(8) 1.369(5) yes
C(7) H(5) 1.00(6) no
C(8) C(9) 1.379(5) yes
C(8) H(6) 0.98(5) no
C(9) C(10) 1.388(4) yes
C(9) H(7) 0.86(3) no
C(10) H(8) 0.95(4) no
C(12) C(13) 1.520(4) yes
C(12) H(9) 0.91(3) no
C(12) H(10) 0.98(5) no
C(13) C(14) 1.533(4) yes
C(13) H(11) 1.00(4) no
C(14) C(15) 1.509(4) yes
C(14) H(12) 0.96(4) no
C(14) H(13) 0.93(3) no
C(15) C(16) 1.390(4) yes
C(15) C(20) 1.389(4) yes
C(16) C(17) 1.384(5) yes
C(16) H(14) 1.00(5) no
C(17) C(18) 1.370(8) yes
C(17) H(15) 1.08(6) no
C(18) C(19) 1.374(6) yes
C(18) H(16) 0.88(5) no
C(19) C(20) 1.390(5) yes
C(19) H(17) 0.96(7) no
C(20) H(18) 0.95(4) no
C(21) C(22) 1.35(1) yes
C(21) C(26) 1.40(1) yes
C(21) H(19) 0.88(7) no
C(22) C(23) 1.370(8) yes
C(22) H(20) 1.00(7) no
C(23) C(24) 1.354(9) yes
C(23) H(21) 1.0(1) no
C(24) C(25) 1.32(1) yes
C(24) H(22) 0.97(7) no
C(25) C(26) 1.31(1) yes
C(25) H(23) 1.2(2) no
C(26) H(24) 1.0(1) 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
F(1) F(2) 2.135(3) yes 55501
F(1) F(3) 2.134(3) yes 55501
F(1) O(1) 3.185(3) yes 55501
F(1) N(1) 3.407(3) yes 55501
F(1) C(1) 2.702(3) yes 55501
F(1) C(2) 2.358(3) yes 55501
F(1) C(18) 3.414(5) yes 55502
F(1) C(19) 3.469(5) yes 55502
F(1) H(1) 2.66(3) no 55501
F(1) H(16) 2.97(6) no 55502
F(1) H(17) 3.16(6) no 55502
F(2) F(1) 2.135(3) yes 55501
F(2) F(3) 2.139(3) yes 55501
F(2) O(2) 2.884(3) yes 55501
F(2) C(2) 2.365(3) yes 55501
F(2) C(3) 3.098(3) yes 55501
F(2) H(1) 2.44(2) no 55501
F(2) H(2) 3.36(3) no 55501
F(2) H(3) 2.94(3) no 55501
F(3) F(1) 2.134(3) yes 55501
F(3) F(2) 2.139(3) yes 55501
F(3) O(1) 3.019(3) yes 55501
F(3) O(2) 3.232(3) yes 55501
F(3) C(1) 3.055(3) yes 55501
F(3) C(2) 2.393(3) yes 55501
F(3) C(3) 2.816(3) yes 55501
F(3) H(1) 3.14(3) no 55501
F(3) H(2) 2.51(3) no 55501
O(1) F(1) 3.185(3) yes 55501
O(1) F(3) 3.019(3) yes 55501
O(1) N(1) 2.249(3) yes 55501
O(1) C(2) 2.370(3) yes 55501
O(1) C(3) 2.881(3) yes 55501
O(1) C(4) 2.970(3) yes 55501
O(1) C(5) 3.225(3) yes 55501
O(1) C(6) 3.491(4) yes 55501
O(1) C(11) 3.584(3) yes 55501
O(1) C(13) 2.753(3) yes 55501
O(1) C(14) 3.246(3) yes 55501
O(1) H(1) 3.12(4) no 55501
O(1) H(2) 2.70(4) no 55501
O(1) H(4) 3.51(5) no 55501
O(1) H(11) 2.60(3) no 55501
O(1) H(13) 2.84(3) no 55501
O(1) H(20) 3.15(7) no 55501
O(2) F(2) 2.884(3) yes 55501
O(2) F(3) 3.232(3) yes 55501
O(2) C(2) 2.430(3) yes 55501
O(2) C(4) 2.953(4) yes 55501
O(2) C(5) 2.450(3) yes 55501
O(2) C(6) 3.447(3) yes 55501
O(2) C(10) 3.156(3) yes 55501
O(2) H(1) 2.61(3) no 55501
O(2) H(2) 1.84(4) no 55501
O(2) H(8) 3.04(3) no 55501
O(3) O(4) 2.226(3) yes 55501
O(3) N(1) 2.344(3) yes 55501
O(3) C(1) 3.013(3) yes 55501
O(3) C(2) 2.923(3) yes 55501
O(3) C(10) 3.506(4) yes 55501
O(3) C(12) 3.429(3) yes 55501
O(3) C(13) 3.525(3) yes 55501
O(3) H(1) 2.19(3) no 55501
O(3) H(8) 2.94(4) no 55501
O(3) H(9) 3.52(4) no 55502
O(3) H(10) 3.33(4) no 55502
O(3) H(11) 3.57(3) no 55502
O(4) O(2) 3.161(3) yes 55401
O(4) O(3) 2.226(3) yes 55501
O(4) N(1) 2.220(3) yes 55501
O(4) C(1) 3.559(3) yes 55501
O(4) C(13) 2.353(3) yes 55501
O(4) C(14) 3.220(4) yes 55501
O(4) C(20) 3.395(4) yes 55502
O(4) C(21) 3.491(8) yes 55502
O(4) C(22) 3.318(6) yes 55502
O(4) H(3) 3.47(4) no 55401
O(4) H(9) 1.95(3) no 55501
O(4) H(10) 1.94(4) no 55501
O(4) H(11) 3.14(4) no 55501
O(4) H(11) 2.87(4) no 55502
O(4) H(12) 3.00(4) no 55501
O(4) H(18) 2.90(5) no 55502
O(4) H(19) 3.41(8) no 55502
O(4) H(20) 2.87(6) no 55502
N(1) F(1) 3.407(3) yes 55501
N(1) O(1) 2.249(3) yes 55501
N(1) O(3) 2.344(3) yes 55501
N(1) O(4) 2.220(3) yes 55501
N(1) C(2) 2.507(3) yes 55501
N(1) C(3) 3.546(3) yes 55501
N(1) C(4) 3.518(3) yes 55501
N(1) C(5) 3.496(4) yes 55501
N(1) C(10) 3.499(4) yes 55501
N(1) C(12) 2.287(3) yes 55501
N(1) C(14) 2.458(3) yes 55501
N(1) H(1) 2.56(3) no 55501
N(1) H(8) 3.54(4) no 55501
N(1) H(9) 3.03(3) no 55501
N(1) H(10) 2.76(4) no 55501
N(1) H(11) 2.07(3) no 55501
N(1) H(12) 2.59(3) no 55501
N(1) H(13) 2.72(3) no 55501
C(1) F(1) 2.702(3) yes 55501
C(1) F(3) 3.055(3) yes 55501
C(1) O(3) 3.013(3) yes 55501
C(1) O(4) 3.559(3) yes 55501
C(1) C(3) 2.476(4) yes 55501
C(1) C(4) 2.475(3) yes 55501
C(1) C(5) 2.832(4) yes 55501
C(1) C(6) 3.547(4) yes 55501
C(1) C(10) 3.345(4) yes 55501
C(1) C(11) 2.506(3) yes 55501
C(1) C(12) 3.599(3) yes 55501
C(1) C(13) 2.477(3) yes 55501
C(1) C(14) 3.137(3) yes 55501
C(1) H(1) 2.04(3) no 55501
C(1) H(2) 2.67(4) no 55501
C(1) H(8) 3.47(4) no 55501
C(1) H(11) 2.71(3) no 55501
C(1) H(12) 3.36(3) no 55501
C(1) H(13) 2.98(3) no 55501
C(2) F(1) 2.358(3) yes 55501
C(2) F(2) 2.365(3) yes 55501
C(2) F(3) 2.393(3) yes 55501
C(2) O(1) 2.370(3) yes 55501
C(2) O(2) 2.430(3) yes 55501
C(2) O(3) 2.923(3) yes 55501
C(2) N(1) 2.507(3) yes 55501
C(2) C(3) 1.547(4) yes 55501
C(2) C(5) 2.519(4) yes 55501
C(2) C(10) 3.059(4) yes 55501
C(2) C(11) 3.027(3) yes 55501
C(2) H(2) 2.01(4) no 55501
C(2) H(3) 2.50(4) no 55501
C(2) H(8) 2.92(3) no 55501
C(3) F(2) 3.098(3) yes 55501
C(3) F(3) 2.816(3) yes 55501
C(3) O(1) 2.881(3) yes 55501
C(3) N(1) 3.546(3) yes 55501
C(3) C(1) 2.476(4) yes 55501
C(3) C(2) 1.547(4) yes 55501
C(3) C(4) 2.537(4) yes 55501
C(3) C(6) 2.508(4) yes 55501
C(3) C(10) 2.545(3) yes 55501
C(3) H(1) 2.06(3) no 55501
C(3) H(3) 1.76(4) no 55501
C(3) H(4) 2.73(4) no 55501
C(3) H(8) 2.70(3) no 55501
C(4) O(1) 2.970(3) yes 55501
C(4) O(2) 2.953(4) yes 55501
C(4) N(1) 3.518(3) yes 55501
C(4) C(1) 2.475(3) yes 55501
C(4) C(3) 2.537(4) yes 55501
C(4) H(1) 2.01(3) no 55501
C(4) H(2) 2.66(4) no 55501
C(4) H(3) 3.16(4) no 55501
C(5) O(1) 3.225(3) yes 55501
C(5) O(2) 2.450(3) yes 55501
C(5) N(1) 3.496(4) yes 55501
C(5) C(1) 2.832(4) yes 55501
C(5) C(2) 2.519(4) yes 55501
C(5) C(7) 2.414(4) yes 55501
C(5) C(8) 2.777(4) yes 55501
C(5) C(9) 2.410(4) yes 55501
C(5) H(1) 2.76(3) no 55501
C(5) H(2) 1.95(3) no 55501
C(5) H(3) 2.54(3) no 55501
C(5) H(4) 2.14(5) no 55501
C(5) H(5) 3.26(5) no 55501
C(5) H(7) 3.17(3) no 55501
C(5) H(8) 2.04(4) no 55501
C(5) H(13) 3.40(3) no 55501
C(6) O(1) 3.491(4) yes 55501
C(6) O(2) 3.447(3) yes 55501
C(6) C(1) 3.547(4) yes 55501
C(6) C(3) 2.508(4) yes 55501
C(6) C(8) 2.385(4) yes 55501
C(6) C(9) 2.758(4) yes 55501
C(6) C(10) 2.400(4) yes 55501
C(6) H(2) 2.48(3) no 55501
C(6) H(5) 2.00(5) no 55501
C(6) H(6) 3.27(5) no 55501
C(6) H(8) 3.25(4) no 55501
C(6) H(13) 3.16(3) no 55501
C(7) C(5) 2.414(4) yes 55501
C(7) C(9) 2.386(5) yes 55501
C(7) C(10) 2.775(5) yes 55501
C(7) H(4) 2.08(4) no 55501
C(7) H(6) 2.04(5) no 55501
C(7) H(7) 3.18(4) no 55501
C(7) H(12) 3.54(4) no 55501
C(7) H(13) 3.10(3) no 55501
C(7) H(22) 3.58(7) no 45501
C(8) C(5) 2.777(4) yes 55501
C(8) C(6) 2.385(4) yes 55501
C(8) C(10) 2.400(4) yes 55501
C(8) H(4) 3.30(4) no 55501
C(8) H(5) 2.14(6) no 55501
C(8) H(7) 1.99(4) no 55501
C(8) H(8) 3.26(3) no 55501
C(8) H(12) 3.12(4) no 55501
C(8) H(13) 3.29(3) no 55501
C(8) H(16) 3.07(6) no 45502
C(9) C(5) 2.410(4) yes 55501
C(9) C(6) 2.758(4) yes 55501
C(9) C(7) 2.386(5) yes 55501
C(9) H(5) 3.34(6) no 55501
C(9) H(6) 2.06(5) no 55501
C(9) H(8) 2.05(3) no 55501
C(9) H(12) 2.96(4) no 55501
C(9) H(13) 3.55(3) no 55501
C(9) H(16) 3.47(6) no 45502
C(9) H(24) 3.30(8) no 55502
C(10) O(2) 3.156(3) yes 55501
C(10) O(3) 3.506(4) yes 55501
C(10) N(1) 3.499(4) yes 55501
C(10) C(1) 3.345(4) yes 55501
C(10) C(2) 3.059(4) yes 55501
C(10) C(3) 2.545(3) yes 55501
C(10) C(6) 2.400(4) yes 55501
C(10) C(7) 2.775(5) yes 55501
C(10) C(8) 2.400(4) yes 55501
C(10) C(11) 3.600(4) yes 55501
C(10) H(1) 2.86(3) no 55501
C(10) H(2) 3.21(3) no 55501
C(10) H(3) 2.90(3) no 55501
C(10) H(4) 3.36(5) no 55501
C(10) H(6) 3.29(5) no 55501
C(10) H(7) 1.93(3) no 55501
C(10) H(12) 3.23(4) no 55501
C(10) H(13) 3.60(3) no 55501
C(11) O(1) 3.584(3) yes 55501
C(11) C(1) 2.506(3) yes 55501
C(11) C(2) 3.027(3) yes 55501
C(11) C(10) 3.600(4) yes 55501
C(11) C(12) 2.292(4) yes 55501
C(11) C(13) 2.371(4) yes 55501
C(11) C(14) 3.239(4) yes 55501
C(11) C(20) 3.575(5) yes 55502
C(11) H(1) 2.60(3) no 55501
C(11) H(8) 3.32(4) no 55501
C(11) H(9) 2.98(3) no 55501
C(11) H(10) 2.76(4) no 55501
C(11) H(11) 3.15(4) no 55501
C(11) H(12) 3.01(4) no 55501
C(11) H(18) 3.40(5) no 55502
C(12) O(2) 3.018(4) yes 55401
C(12) O(3) 3.429(3) yes 55501
C(12) N(1) 2.287(3) yes 55501
C(12) C(1) 3.599(3) yes 55501
C(12) C(11) 2.292(4) yes 55501
C(12) C(14) 2.562(4) yes 55501
C(12) C(15) 3.094(4) yes 55501
C(12) C(16) 3.549(5) yes 55501
C(12) H(2) 3.42(4) no 55401
C(12) H(3) 3.56(4) no 55401
C(12) H(11) 2.07(3) no 55501
C(12) H(12) 2.74(4) no 55501
C(12) H(13) 3.37(3) no 55501
C(12) H(14) 3.46(5) no 55501
C(12) H(18) 3.31(5) no 55502
C(12) H(20) 3.49(6) no 55502
C(13) O(1) 2.753(3) yes 55501
C(13) O(3) 3.525(3) yes 55501
C(13) O(4) 2.353(3) yes 55501
C(13) C(1) 2.477(3) yes 55501
C(13) C(11) 2.371(4) yes 55501
C(13) C(15) 2.534(3) yes 55501
C(13) C(16) 3.495(4) yes 55501
C(13) C(20) 3.213(4) yes 55501
C(13) H(9) 2.04(4) no 55501
C(13) H(10) 2.13(5) no 55501
C(13) H(12) 2.06(4) no 55501
C(13) H(13) 2.08(3) no 55501
C(13) H(14) 3.56(4) no 55501
C(13) H(18) 3.14(4) no 55501
C(13) H(20) 3.49(7) no 55501
C(14) O(1) 3.246(3) yes 55501
C(14) O(4) 3.220(4) yes 55501
C(14) N(1) 2.458(3) yes 55501
C(14) C(1) 3.137(3) yes 55501
C(14) C(11) 3.239(4) yes 55501
C(14) C(12) 2.562(4) yes 55501
C(14) C(16) 2.508(4) yes 55501
C(14) C(20) 2.526(4) yes 55501
C(14) H(9) 2.59(4) no 55501
C(14) H(10) 3.40(5) no 55501
C(14) H(11) 2.12(3) no 55501
C(14) H(14) 2.59(4) no 55501
C(14) H(18) 2.67(5) no 55501
C(14) H(23) 3.5(1) no 45501
C(15) C(12) 3.094(4) yes 55501
C(15) C(13) 2.534(3) yes 55501
C(15) C(17) 2.411(4) yes 55501
C(15) C(18) 2.771(5) yes 55501
C(15) C(19) 2.403(5) yes 55501
C(15) H(9) 2.71(4) no 55501
C(15) H(11) 2.79(3) no 55501
C(15) H(12) 2.02(4) no 55501
C(15) H(13) 1.99(3) no 55501
C(15) H(14) 2.03(5) no 55501
C(15) H(15) 3.34(6) no 55501
C(15) H(17) 3.25(7) no 55501
C(15) H(18) 2.02(4) no 55501
C(15) H(23) 2.9(2) no 45501
C(16) C(12) 3.549(5) yes 55501
C(16) C(13) 3.495(4) yes 55501
C(16) C(14) 2.508(4) yes 55501
C(16) C(18) 2.380(6) yes 55501
C(16) C(19) 2.754(6) yes 55501
C(16) C(20) 2.396(5) yes 55501
C(16) H(9) 2.88(4) no 55501
C(16) H(12) 2.52(3) no 55501
C(16) H(13) 3.11(3) no 55501
C(16) H(15) 2.06(6) no 55501
C(16) H(16) 3.20(6) no 55501
C(16) H(18) 3.25(4) no 55501
C(16) H(23) 3.3(1) no 45501
C(16) H(24) 3.32(9) no 45501
C(17) C(7) 3.560(6) yes 55401
C(17) C(15) 2.411(4) yes 55501
C(17) C(19) 2.384(7) yes 55501
C(17) C(20) 2.772(5) yes 55501
C(17) H(4) 3.43(5) no 55401
C(17) H(5) 3.12(6) no 55401
C(17) H(14) 2.12(5) no 55501
C(17) H(16) 2.00(6) no 55501
C(17) H(17) 3.26(7) no 55501
C(17) H(24) 3.2(1) no 45501
C(18) C(15) 2.771(5) yes 55501
C(18) C(16) 2.380(6) yes 55501
C(18) C(20) 2.398(4) yes 55501
C(18) H(4) 3.49(5) no 55401
C(18) H(5) 3.23(6) no 55401
C(18) H(14) 3.31(5) no 55501
C(18) H(15) 2.19(7) no 55501
C(18) H(17) 2.06(6) no 55501
C(18) H(18) 3.26(4) no 55501
C(19) C(15) 2.403(5) yes 55501
C(19) C(16) 2.754(6) yes 55501
C(19) C(17) 2.384(7) yes 55501
C(19) H(15) 3.40(7) no 55501
C(19) H(16) 1.93(5) no 55501
C(19) H(18) 2.05(4) no 55501
C(19) H(23) 3.5(2) no 45501
C(20) C(13) 3.213(4) yes 55501
C(20) C(14) 2.526(4) yes 55501
C(20) C(16) 2.396(5) yes 55501
C(20) C(17) 2.772(5) yes 55501
C(20) C(18) 2.398(4) yes 55501
C(20) H(9) 3.58(4) no 55501
C(20) H(11) 3.02(3) no 55501
C(20) H(12) 3.27(4) no 55501
C(20) H(13) 2.69(3) no 55501
C(20) H(14) 3.27(5) no 55501
C(20) H(16) 3.17(5) no 55501
C(20) H(17) 2.02(6) no 55501
C(20) H(23) 3.0(2) no 45501
C(21) C(23) 2.349(9) yes 55501
C(21) C(24) 2.723(9) yes 55501
C(21) C(25) 2.357(9) yes 55501
C(21) H(17) 2.98(7) no 55502
C(21) H(20) 2.09(7) no 55501
C(21) H(21) 3.2(1) no 55501
C(21) H(23) 3.3(1) no 55501
C(21) H(24) 2.1(1) no 55501
C(22) C(24) 2.364(7) yes 55501
C(22) C(25) 2.698(9) yes 55501
C(22) C(26) 2.35(1) yes 55501
C(22) H(11) 3.52(3) no 55501
C(22) H(17) 3.25(7) no 55502
C(22) H(19) 1.99(8) no 55501
C(22) H(21) 1.99(9) no 55501
C(22) H(22) 3.26(7) no 55501
C(22) H(24) 3.3(1) no 55501
C(23) C(21) 2.349(9) yes 55501
C(23) C(25) 2.31(1) yes 55501
C(23) C(26) 2.68(1) yes 55501
C(23) H(19) 3.17(8) no 55501
C(23) H(20) 2.00(6) no 55501
C(23) H(22) 2.05(7) no 55501
C(23) H(23) 3.4(2) no 55501
C(24) C(21) 2.723(9) yes 55501
C(24) C(22) 2.364(7) yes 55501
C(24) C(26) 2.301(9) yes 55501
C(24) H(5) 2.89(5) no 65501
C(24) H(19) 3.59(7) no 55501
C(24) H(20) 3.23(7) no 55501
C(24) H(21) 2.1(1) no 55501
C(24) H(23) 2.2(2) no 55501
C(24) H(24) 3.24(9) no 55501
C(25) C(21) 2.357(9) yes 55501
C(25) C(22) 2.698(9) yes 55501
C(25) C(23) 2.31(1) yes 55501
C(25) H(5) 3.20(5) no 65501
C(25) H(6) 3.34(5) no 65501
C(25) H(19) 3.11(7) no 55501
C(25) H(21) 3.2(1) no 55501
C(25) H(22) 1.96(7) no 55501
C(25) H(23) 1.2(2) no 55501
C(25) H(24) 2.06(8) no 55501
C(26) C(22) 2.35(1) yes 55501
C(26) C(23) 2.68(1) yes 55501
C(26) C(24) 2.301(9) yes 55501
C(26) H(6) 3.55(5) no 65501
C(26) H(19) 1.95(8) no 55501
C(26) H(20) 3.29(8) no 55501
C(26) H(22) 3.15(7) no 55501
C(26) H(23) 2.0(1) no 55501
H(1) F(1) 2.66(3) no 55501
H(1) F(2) 2.44(2) no 55501
H(1) F(3) 3.14(3) no 55501
H(1) O(1) 3.12(4) no 55501
H(1) O(2) 2.61(3) no 55501
H(1) O(3) 2.19(3) no 55501
H(1) N(1) 2.56(3) no 55501
H(1) C(1) 2.04(3) no 55501
H(1) C(3) 2.06(3) no 55501
H(1) C(4) 2.01(3) no 55501
H(1) C(5) 2.76(3) no 55501
H(1) C(10) 2.86(3) no 55501
H(1) C(11) 2.60(3) no 55501
H(2) F(2) 3.36(3) no 55501
H(2) F(3) 2.51(3) no 55501
H(2) O(1) 2.70(4) no 55501
H(2) O(2) 1.84(4) no 55501
H(2) C(1) 2.67(4) no 55501
H(2) C(2) 2.01(4) no 55501
H(2) C(4) 2.66(4) no 55501
H(2) C(5) 1.95(3) no 55501
H(2) C(6) 2.48(3) no 55501
H(2) C(10) 3.21(3) no 55501
H(3) F(2) 2.94(3) no 55501
H(3) C(2) 2.50(4) no 55501
H(3) C(3) 1.76(4) no 55501
H(3) C(4) 3.16(4) no 55501
H(3) C(5) 2.54(3) no 55501
H(3) C(10) 2.90(3) no 55501
H(4) O(1) 3.51(5) no 55501
H(4) C(3) 2.73(4) no 55501
H(4) C(5) 2.14(5) no 55501
H(4) C(7) 2.08(4) no 55501
H(4) C(8) 3.30(4) no 55501
H(4) C(10) 3.36(5) no 55501
H(5) C(5) 3.26(5) no 55501
H(5) C(6) 2.00(5) no 55501
H(5) C(8) 2.14(6) no 55501
H(5) C(9) 3.34(6) no 55501
H(5) C(24) 2.89(5) no 45501
H(5) C(25) 3.20(5) no 45501
H(6) C(6) 3.27(5) no 55501
H(6) C(7) 2.04(5) no 55501
H(6) C(9) 2.06(5) no 55501
H(6) C(10) 3.29(5) no 55501
H(6) C(18) 2.98(5) no 45502
H(6) C(19) 3.38(5) no 45502
H(6) C(25) 3.34(5) no 45501
H(6) C(26) 3.55(5) no 45501
H(7) C(5) 3.17(3) no 55501
H(7) C(7) 3.18(4) no 55501
H(7) C(8) 1.99(4) no 55501
H(7) C(10) 1.93(3) no 55501
H(7) C(17) 3.60(3) no 45502
H(7) C(18) 3.55(3) no 45502
H(7) C(21) 3.54(4) no 55502
H(7) C(26) 3.13(3) no 55502
H(8) O(2) 3.04(3) no 55501
H(8) O(3) 2.94(4) no 55501
H(8) N(1) 3.54(4) no 55501
H(8) C(1) 3.47(4) no 55501
H(8) C(2) 2.92(3) no 55501
H(8) C(3) 2.70(3) no 55501
H(8) C(5) 2.04(4) no 55501
H(8) C(6) 3.25(4) no 55501
H(8) C(8) 3.26(3) no 55501
H(8) C(9) 2.05(3) no 55501
H(8) C(11) 3.32(4) no 55501
H(9) O(2) 2.89(4) no 55401
H(9) O(4) 1.95(3) no 55501
H(9) N(1) 3.03(3) no 55501
H(9) C(3) 3.39(4) no 55401
H(9) C(6) 3.56(4) no 55401
H(9) C(11) 2.98(3) no 55501
H(9) C(13) 2.04(4) no 55501
H(9) C(14) 2.59(4) no 55501
H(9) C(15) 2.71(4) no 55501
H(9) C(16) 2.88(4) no 55501
H(9) C(20) 3.58(4) no 55501
H(9) C(22) 3.42(4) no 55502
H(10) O(2) 2.57(4) no 55401
H(10) O(4) 1.94(4) no 55501
H(10) N(1) 2.76(4) no 55501
H(10) C(3) 3.23(4) no 55401
H(10) C(11) 2.76(4) no 55501
H(10) C(13) 2.13(5) no 55501
H(10) C(14) 3.40(5) no 55501
H(10) C(20) 3.44(4) no 55502
H(11) O(1) 2.60(3) no 55501
H(11) O(4) 3.14(4) no 55501
H(11) N(1) 2.07(3) no 55501
H(11) C(1) 2.71(3) no 55501
H(11) C(11) 3.15(4) no 55501
H(11) C(12) 2.07(3) no 55501
H(11) C(14) 2.12(3) no 55501
H(11) C(15) 2.79(3) no 55501
H(11) C(20) 3.02(3) no 55501
H(11) C(22) 3.52(3) no 55501
H(12) O(4) 3.00(4) no 55501
H(12) N(1) 2.59(3) no 55501
H(12) C(1) 3.36(3) no 55501
H(12) C(7) 3.54(4) no 55501
H(12) C(8) 3.12(4) no 55501
H(12) C(9) 2.96(4) no 55501
H(12) C(10) 3.23(4) no 55501
H(12) C(11) 3.01(4) no 55501
H(12) C(12) 2.74(4) no 55501
H(12) C(13) 2.06(4) no 55501
H(12) C(15) 2.02(4) no 55501
H(12) C(16) 2.52(3) no 55501
H(12) C(20) 3.27(4) no 55501
H(13) O(1) 2.84(3) no 55501
H(13) N(1) 2.72(3) no 55501
H(13) C(1) 2.98(3) no 55501
H(13) C(5) 3.40(3) no 55501
H(13) C(6) 3.16(3) no 55501
H(13) C(7) 3.10(3) no 55501
H(13) C(8) 3.29(3) no 55501
H(13) C(9) 3.55(3) no 55501
H(13) C(10) 3.60(3) no 55501
H(13) C(12) 3.37(3) no 55501
H(13) C(13) 2.08(3) no 55501
H(13) C(15) 1.99(3) no 55501
H(13) C(16) 3.11(3) no 55501
H(13) C(20) 2.69(3) no 55501
H(14) C(12) 3.46(5) no 55501
H(14) C(13) 3.56(4) no 55501
H(14) C(14) 2.59(4) no 55501
H(14) C(15) 2.03(5) no 55501
H(14) C(17) 2.12(5) no 55501
H(14) C(18) 3.31(5) no 55501
H(14) C(20) 3.27(5) no 55501
H(14) C(21) 3.48(5) no 55502
H(14) C(22) 3.26(5) no 55502
H(14) C(23) 2.96(5) no 55502
H(14) C(24) 2.90(5) no 55502
H(14) C(25) 3.16(5) no 55502
H(14) C(26) 3.42(5) no 55502
H(15) C(7) 3.14(8) no 55401
H(15) C(15) 3.34(6) no 55501
H(15) C(16) 2.06(6) no 55501
H(15) C(18) 2.19(7) no 55501
H(15) C(19) 3.40(7) no 55501
H(15) C(24) 3.33(7) no 55502
H(16) C(16) 3.20(6) no 55501
H(16) C(17) 2.00(6) no 55501
H(16) C(19) 1.93(5) no 55501
H(16) C(20) 3.17(5) no 55501
H(17) C(15) 3.25(7) no 55501
H(17) C(17) 3.26(7) no 55501
H(17) C(18) 2.06(6) no 55501
H(17) C(20) 2.02(6) no 55501
H(18) C(13) 3.14(4) no 55501
H(18) C(14) 2.67(5) no 55501
H(18) C(15) 2.02(4) no 55501
H(18) C(16) 3.25(4) no 55501
H(18) C(18) 3.26(4) no 55501
H(18) C(19) 2.05(4) no 55501
H(19) F(3) 3.21(8) no 55401
H(19) C(19) 3.57(8) no 55502
H(19) C(22) 1.99(8) no 55501
H(19) C(23) 3.17(8) no 55501
H(19) C(24) 3.59(7) no 55501
H(19) C(25) 3.11(7) no 55501
H(19) C(26) 1.95(8) no 55501
H(20) O(1) 3.15(7) no 55501
H(20) C(13) 3.49(7) no 55501
H(20) C(21) 2.09(7) no 55501
H(20) C(23) 2.00(6) no 55501
H(20) C(24) 3.23(7) no 55501
H(20) C(26) 3.29(8) no 55501
H(21) C(21) 3.2(1) no 55501
H(21) C(22) 1.99(9) no 55501
H(21) C(24) 2.1(1) no 55501
H(21) C(25) 3.2(1) no 55501
H(22) C(7) 3.58(7) no 65501
H(22) C(22) 3.26(7) no 55501
H(22) C(23) 2.05(7) no 55501
H(22) C(25) 1.96(7) no 55501
H(22) C(26) 3.15(7) no 55501
H(23) C(14) 3.5(1) no 65501
H(23) C(15) 2.9(2) no 65501
H(23) C(16) 3.3(1) no 65501
H(23) C(19) 3.5(2) no 65501
H(23) C(20) 3.0(2) no 65501
H(23) C(21) 3.3(1) no 55501
H(23) C(23) 3.4(2) no 55501
H(23) C(24) 2.2(2) no 55501
H(23) C(25) 1.2(2) no 55501
H(23) C(26) 2.0(1) no 55501
H(24) F(3) 3.45(8) no 55401
H(24) C(16) 3.32(9) no 65501
H(24) C(17) 3.2(1) no 65501
H(24) C(21) 2.1(1) no 55501
H(24) C(22) 3.3(1) no 55501
H(24) C(24) 3.24(9) no 55501
H(24) C(25) 2.06(8) no 55501
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
H(3) O(2) C(3) C(2) 62.2(3) no
H(3) O(2) C(3) C(5) -62.9(3) no
H(3) O(2) C(3) H(2) -179(357) no
C(12) O(4) C(11) O(3) 173.4(3) yes
C(12) O(4) C(11) N(1) -6.5(3) yes
C(11) O(4) C(12) C(13) 20.7(3) yes
C(11) O(4) C(12) H(9) 140(2) no
C(11) O(4) C(12) H(10) -101(2) no
C(11) N(1) C(1) O(1) -176.3(3) yes
C(11) N(1) C(1) C(2) 6.5(4) yes
C(13) N(1) C(1) O(1) 12.0(4) yes
C(13) N(1) C(1) C(2) -165.1(2) yes
C(1) N(1) C(11) O(3) -3.3(5) yes
C(1) N(1) C(11) O(4) 176.7(2) yes
C(13) N(1) C(11) O(3) 169.0(3) yes
C(13) N(1) C(11) O(4) -11.1(3) yes
C(1) N(1) C(13) C(12) -164.8(2) yes
C(1) N(1) C(13) C(14) 75.4(3) yes
C(1) N(1) C(13) H(11) -49(2) no
C(11) N(1) C(13) C(12) 22.2(3) yes
C(11) N(1) C(13) C(14) -97.6(2) yes
C(11) N(1) C(13) H(11) 137(2) no
O(1) C(1) C(2) C(3) -56.3(3) yes
O(1) C(1) C(2) C(4) 65.7(3) yes
O(1) C(1) C(2) H(1) -175(2) no
N(1) C(1) C(2) C(3) 120.8(3) yes
N(1) C(1) C(2) C(4) -117.2(3) yes
N(1) C(1) C(2) H(1) 1(2) no
C(1) C(2) C(3) O(2) -178.0(2) yes
C(1) C(2) C(3) C(5) -51.2(3) yes
C(1) C(2) C(3) H(2) 66(2) no
C(4) C(2) C(3) O(2) 61.4(3) yes
C(4) C(2) C(3) C(5) -171.8(2) yes
C(4) C(2) C(3) H(2) -53(2) no
H(1) C(2) C(3) O(2) -57.9(3) no
H(1) C(2) C(3) C(5) 68.9(3) no
H(1) C(2) C(3) H(2) -173(2) no
C(1) C(2) C(4) F(1) 43.4(3) yes
C(1) C(2) C(4) F(2) 161.8(2) yes
C(1) C(2) C(4) F(3) -77.0(3) yes
C(3) C(2) C(4) F(1) 163.0(3) yes
C(3) C(2) C(4) F(2) -78.6(3) yes
C(3) C(2) C(4) F(3) 42.7(3) yes
H(1) C(2) C(4) F(1) -76.9(4) no
H(1) C(2) C(4) F(2) 41.5(4) no
H(1) C(2) C(4) F(3) 162.7(3) no
O(2) C(3) C(5) C(6) -110.9(3) yes
O(2) C(3) C(5) C(10) 69.9(3) yes
C(2) C(3) C(5) C(6) 124.2(3) yes
C(2) C(3) C(5) C(10) -55.1(3) yes
H(2) C(3) C(5) C(6) 4.5(4) no
H(2) C(3) C(5) C(10) -174.7(3) no
C(3) C(5) C(6) C(7) -176.3(3) yes
C(3) C(5) C(6) H(4) 5(3) no
C(10) C(5) C(6) C(7) 3.0(4) yes
C(10) C(5) C(6) H(4) -174(3) no
C(3) C(5) C(10) C(9) 177.3(3) yes
C(3) C(5) C(10) H(8) -7(2) no
C(6) C(5) C(10) C(9) -1.9(4) yes
C(6) C(5) C(10) H(8) 173(2) no
C(5) C(6) C(7) C(8) -1.8(5) yes
C(5) C(6) C(7) H(5) 174(3) no
H(4) C(6) C(7) C(8) 176.2(4) no
H(4) C(6) C(7) H(5) -7(3) no
C(6) C(7) C(8) C(9) -0.4(6) yes
C(6) C(7) C(8) H(6) 176(3) no
H(5) C(7) C(8) C(9) -176.6(5) no
H(5) C(7) C(8) H(6) 0(4) no
C(7) C(8) C(9) C(10) 1.4(6) yes
C(7) C(8) C(9) H(7) 177(3) no
H(6) C(8) C(9) C(10) -175.9(4) no
H(6) C(8) C(9) H(7) 0(3) no
C(8) C(9) C(10) C(5) -0.2(5) yes
C(8) C(9) C(10) H(8) -175(2) no
H(7) C(9) C(10) C(5) -176.8(4) no
H(7) C(9) C(10) H(8) 7(2) no
O(4) C(12) C(13) N(1) -24.7(3) yes
O(4) C(12) C(13) C(14) 91.7(3) yes
O(4) C(12) C(13) H(11) -142(1) no
H(9) C(12) C(13) N(1) -143.5(3) no
H(9) C(12) C(13) C(14) -27.1(4) no
H(9) C(12) C(13) H(11) 98(1) no
H(10) C(12) C(13) N(1) 89.5(3) no
H(10) C(12) C(13) C(14) -154.1(3) no
H(10) C(12) C(13) H(11) -28(1) no
N(1) C(13) C(14) C(15) 172.8(2) yes
N(1) C(13) C(14) H(12) 52(2) no
N(1) C(13) C(14) H(13) -65(2) no
C(12) C(13) C(14) C(15) 62.4(3) yes
C(12) C(13) C(14) H(12) -57(2) no
C(12) C(13) C(14) H(13) -175(2) no
H(11) C(13) C(14) C(15) -62.3(3) no
H(11) C(13) C(14) H(12) 177(2) no
H(11) C(13) C(14) H(13) 59(2) no
C(13) C(14) C(15) C(16) -106.4(3) yes
C(13) C(14) C(15) C(20) 71.7(4) yes
H(12) C(14) C(15) C(16) 14.7(5) no
H(12) C(14) C(15) C(20) -167.2(4) no
H(13) C(14) C(15) C(16) 127.9(4) no
H(13) C(14) C(15) C(20) -53.9(4) no
C(14) C(15) C(16) C(17) 177.7(3) yes
C(14) C(15) C(16) H(14) -1(3) no
C(20) C(15) C(16) C(17) -0.5(5) yes
C(20) C(15) C(16) H(14) -179(358) no
C(14) C(15) C(20) C(19) -176.9(3) yes
C(14) C(15) C(20) H(18) 2(3) no
C(16) C(15) C(20) C(19) 1.3(5) yes
C(16) C(15) C(20) H(18) -179(506) no
C(15) C(16) C(17) C(18) -1.0(6) yes
C(15) C(16) C(17) H(15) -174(4) no
H(14) C(16) C(17) C(18) 178.1(5) no
H(14) C(16) C(17) H(15) 4(4) no
C(16) C(17) C(18) C(19) 1.8(7) yes
C(16) C(17) C(18) H(16) -179(356) no
H(15) C(17) C(18) C(19) 174.3(5) no
H(15) C(17) C(18) H(16) -7(5) no
C(17) C(18) C(19) C(20) -1.0(7) yes
C(17) C(18) C(19) H(17) 173(4) no
H(16) C(18) C(19) C(20) -179.7(6) no
H(16) C(18) C(19) H(17) -5(4) no
C(18) C(19) C(20) C(15) -0.6(6) yes
C(18) C(19) C(20) H(18) -179(718) no
H(17) C(19) C(20) C(15) -175.4(5) no
H(17) C(19) C(20) H(18) 5(3) no
C(26) C(21) C(22) C(23) 0(1) yes
C(26) C(21) C(22) H(20) -174(4) no
H(19) C(21) C(22) C(23) -167(1) no
H(19) C(21) C(22) H(20) 17(4) no
C(22) C(21) C(26) C(25) 0(1) yes
C(22) C(21) C(26) H(24) 174(5) no
H(19) C(21) C(26) C(25) 168(1) no
H(19) C(21) C(26) H(24) -16(5) no
C(21) C(22) C(23) C(24) -1.2(9) yes
C(21) C(22) C(23) H(21) -178(503) no
H(20) C(22) C(23) C(24) 174.3(7) no
H(20) C(22) C(23) H(21) -3(7) no
C(22) C(23) C(24) C(25) 2.8(9) yes
C(22) C(23) C(24) H(22) -171(5) no
H(21) C(23) C(24) C(25) -179(359) no
H(21) C(23) C(24) H(22) 5(5) no
C(23) C(24) C(25) C(26) -3(1) yes
C(23) C(24) C(25) H(23) 176(9) no
H(22) C(24) C(25) C(26) 171.7(8) no
H(22) C(24) C(25) H(23) -8(9) no
C(24) C(25) C(26) C(21) 2(1) yes
C(24) C(25) C(26) H(24) -172(5) no
H(23) C(25) C(26) C(21) -177.7(8) no
H(23) C(25) C(26) H(24) 7(5) no
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 21199887 ChemSpider
