#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205442.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_7205442
loop_
_publ_author_name
'Peterson, Matthew L.'
'Stanton, Mary K.'
'Kelly, Ron C.'
'Staples, Richard'
'Cheng, Alan'
_publ_section_title
;
 Preparation, solid state characterization, and single crystal
 structure analysis of
 N-(4-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)benzo[d]thiazol-2-yl)acetamide
 crystal forms
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1170
_journal_paper_doi               10.1039/c0ce00544d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H13 F3 N4 O2 S, C6 H11 O3'
_chemical_formula_sum            'C26 H24 F3 N4 O5 S'
_chemical_formula_weight         561.55
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.847(14)
_cell_angle_beta                 94.068(15)
_cell_angle_gamma                98.881(14)
_cell_formula_units_Z            2
_cell_length_a                   4.7288(11)
_cell_length_b                   9.1387(19)
_cell_length_c                   30.731(6)
_cell_measurement_reflns_used    402
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      4.34
_cell_volume                     1304.7(5)
_computing_cell_refinement       'APEX2 (BRUKER, V5-0, 2008)'
_computing_data_collection       'COSMO (BRUKER, V1.58, 2007)'
_computing_data_reduction        'SAINT (BRUKER, V7.56A, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15978
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.3340
_reflns_number_gt                2051
_reflns_number_total             4520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00544D.TXT
_cod_data_source_block           HCA_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7154(4) 0.51915(19) 0.45543(6) 0.0630(6) Uani 1 1 d . . .
F1 F 1.312(3) 0.8521(19) 0.0322(3) 0.260(7) Uani 1 1 d . . .
F2 F 0.906(3) 0.793(4) 0.0207(4) 0.44(2) Uani 1 1 d . . .
F3 F 1.145(7) 0.6553(14) 0.0267(4) 0.367(15) Uani 1 1 d . . .
O1 O 1.2631(10) 0.6688(5) 0.32896(16) 0.0685(13) Uani 1 1 d . . .
O2 O 0.2633(10) 0.2953(6) 0.45450(17) 0.0740(14) Uani 1 1 d . . .
N1 N 0.8180(12) 0.4989(6) 0.37330(18) 0.0599(14) Uani 1 1 d . . .
N2 N 0.4350(11) 0.3272(6) 0.38881(19) 0.0633(15) Uani 1 1 d . . .
H2 H 0.4168 0.2939 0.3611 0.076 Uiso 1 1 calc R . .
N3 N 0.9469(14) 0.8338(7) 0.3172(2) 0.0733(17) Uani 1 1 d . . .
N4 N 0.8201(14) 0.8893(8) 0.2446(2) 0.0800(18) Uani 1 1 d . . .
C1 C 0.6480(14) 0.4450(7) 0.4019(2) 0.0624(17) Uani 1 1 d . . .
C2 C 0.9973(14) 0.6437(7) 0.4387(2) 0.0582(16) Uani 1 1 d . . .
C3 C 1.0223(14) 0.6137(7) 0.3944(2) 0.0600(17) Uani 1 1 d . . .
C4 C 1.2391(14) 0.7006(7) 0.3742(2) 0.0597(17) Uani 1 1 d . . .
C5 C 1.4242(15) 0.8076(7) 0.3983(2) 0.0644(18) Uani 1 1 d . . .
H5A H 1.5739 0.8642 0.3847 0.077 Uiso 1 1 calc R . .
C6 C 1.4004(15) 0.8363(8) 0.4421(2) 0.0656(18) Uani 1 1 d . . .
H6 H 1.5342 0.9126 0.4582 0.079 Uiso 1 1 calc R . .
C7 C 1.1838(15) 0.7561(7) 0.4639(2) 0.0632(17) Uani 1 1 d . . .
H7 H 1.1649 0.7772 0.4941 0.076 Uiso 1 1 calc R . .
C8 C 0.2476(15) 0.2575(8) 0.4162(3) 0.0649(18) Uani 1 1 d . . .
C9 C 0.0298(16) 0.1348(8) 0.3941(3) 0.0725(19) Uani 1 1 d . . .
H9A H 0.1270 0.0565 0.3817 0.109 Uiso 1 1 calc R . .
H9B H -0.0821 0.1733 0.3707 0.109 Uiso 1 1 calc R . .
H9C H -0.0989 0.0940 0.4155 0.109 Uiso 1 1 calc R . .
C10 C 1.1120(16) 0.7414(8) 0.3011(2) 0.0657(18) Uani 1 1 d . . .
C11 C 1.1424(17) 0.7170(9) 0.2569(3) 0.076(2) Uani 1 1 d . . .
H11 H 1.2586 0.6484 0.2464 0.092 Uiso 1 1 calc R . .
C12 C 0.9968(18) 0.7964(9) 0.2286(3) 0.080(2) Uani 1 1 d . . .
C13 C 0.8070(18) 0.9017(9) 0.2870(3) 0.076(2) Uani 1 1 d . . .
H13 H 0.6840 0.9663 0.2976 0.091 Uiso 1 1 calc R . .
C14 C 1.016(2) 0.7860(11) 0.1812(3) 0.093(3) Uani 1 1 d . . .
C15 C 1.166(3) 0.6888(18) 0.1599(4) 0.158(6) Uani 1 1 d . . .
H15 H 1.2558 0.6215 0.1763 0.189 Uiso 1 1 calc R . .
C16 C 1.188(4) 0.688(2) 0.1144(4) 0.182(7) Uani 1 1 d . . .
H16 H 1.2927 0.6191 0.1007 0.218 Uiso 1 1 calc R . .
C17 C 1.067(3) 0.7795(15) 0.0903(3) 0.120(4) Uani 1 1 d . . .
C18 C 0.923(4) 0.8755(17) 0.1109(4) 0.155(5) Uani 1 1 d . . .
H18 H 0.8338 0.9425 0.0943 0.186 Uiso 1 1 calc R . .
C19 C 0.901(3) 0.8794(15) 0.1552(3) 0.133(4) Uani 1 1 d . . .
H19 H 0.8002 0.9508 0.1683 0.159 Uiso 1 1 calc R . .
C20 C 1.083(5) 0.794(3) 0.0417(6) 0.211(11) Uani 1 1 d . . .
O3 O 0.7934(16) 0.4095(7) 0.2872(2) 0.110(2) Uani 1 1 d . . .
H3 H 0.7482 0.4491 0.3106 0.165 Uiso 1 1 calc R . .
O4 O 0.4752(13) 0.2163(6) 0.30221(18) 0.0916(17) Uani 1 1 d . . .
O5 O 0.4409(15) 0.0908(7) 0.2193(2) 0.106(2) Uani 1 1 d . . .
H5 H 0.5193 0.0170 0.2249 0.159 Uiso 1 1 calc R . .
C21 C 0.620(2) 0.2832(9) 0.2766(3) 0.081(2) Uani 1 1 d . . .
C22 C 0.645(2) 0.2252(9) 0.2301(3) 0.093(3) Uani 1 1 d . . .
H22 H 0.8446 0.2074 0.2259 0.112 Uiso 1 1 calc R . .
C23 C 0.553(3) 0.3294(13) 0.1986(3) 0.135(4) Uani 1 1 d . . .
H23A H 0.6644 0.4301 0.2060 0.162 Uiso 1 1 calc R . .
H23B H 0.3470 0.3351 0.2003 0.162 Uiso 1 1 calc R . .
C24 C 0.607(5) 0.2715(17) 0.1513(4) 0.203(9) Uani 1 1 d . . .
H24 H 0.6724 0.1793 0.1459 0.244 Uiso 1 1 calc R . .
C25 C 0.561(6) 0.351(3) 0.1213(5) 0.279(14) Uani 1 1 d . . .
H25A H 0.6882 0.4476 0.1284 0.335 Uiso 1 1 calc R . .
H25B H 0.3616 0.3700 0.1224 0.335 Uiso 1 1 calc R . .
C26 C 0.599(4) 0.300(2) 0.0730(4) 0.218(9) Uani 1 1 d . . .
H26A H 0.7251 0.2250 0.0724 0.326 Uiso 1 1 calc R . .
H26B H 0.6834 0.3861 0.0581 0.326 Uiso 1 1 calc R . .
H26C H 0.4107 0.2584 0.0581 0.326 Uiso 1 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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C2 88.3(3) . . ?
C10 O1 C4 116.6(5) . . ?
C1 N1 C3 108.7(6) . . ?
C1 N2 C8 124.5(6) . . ?
C1 N2 H2 117.8 . . ?
C8 N2 H2 117.8 . . ?
C10 N3 C13 114.6(7) . . ?
C13 N4 C12 116.9(7) . . ?
N1 C1 N2 118.9(7) . . ?
N1 C1 S1 118.0(5) . . ?
N2 C1 S1 123.0(5) . . ?
C3 C2 C7 121.9(6) . . ?
C3 C2 S1 109.5(5) . . ?
C7 C2 S1 128.6(5) . . ?
C2 C3 N1 115.5(6) . . ?
C2 C3 C4 118.9(6) . . ?
N1 C3 C4 125.5(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 O1 121.8(6) . . ?
C3 C4 O1 118.4(6) . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 116.4(6) . . ?
C2 C7 H7 121.8 . . ?
C6 C7 H7 121.8 . . ?
O2 C8 N2 121.3(6) . . ?
O2 C8 C9 124.0(7) . . ?
N2 C8 C9 114.6(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 O1 119.0(7) . . ?
N3 C10 C11 123.5(7) . . ?
O1 C10 C11 117.5(7) . . ?
C10 C11 C12 117.3(7) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
N4 C12 C11 120.0(7) . . ?
N4 C12 C14 116.6(8) . . ?
C11 C12 C14 123.4(8) . . ?
N4 C13 N3 127.7(8) . . ?
N4 C13 H13 116.2 . . ?
N3 C13 H13 116.2 . . ?
C19 C14 C15 115.0(10) . . ?
C19 C14 C12 121.6(9) . . ?
C15 C14 C12 123.3(10) . . ?
C14 C15 C16 121.1(12) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 121.7(12) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 117.5(11) . . ?
C16 C17 C20 127.1(17) . . ?
C18 C17 C20 115.4(16) . . ?
C17 C18 C19 121.8(13) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C18 123.0(12) . . ?
C14 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
F2 C20 F1 119(3) . . ?
F2 C20 F3 97(2) . . ?
F1 C20 F3 90(2) . . ?
F2 C20 C17 123(2) . . ?
F1 C20 C17 113.9(16) . . ?
F3 C20 C17 103(2) . . ?
C21 O3 H3 109.5 . . ?
C22 O5 H5 109.5 . . ?
O4 C21 O3 123.9(7) . . ?
O4 C21 C22 124.3(7) . . ?
O3 C21 C22 111.6(7) . . ?
O5 C22 C23 103.7(8) . . ?
O5 C22 C21 109.6(7) . . ?
C23 C22 C21 110.7(8) . . ?
O5 C22 H22 110.9 . . ?
C23 C22 H22 110.9 . . ?
C21 C22 H22 110.9 . . ?
C22 C23 C24 108.8(11) . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C23 117.3(19) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C24 C25 C26 121(2) . . ?
C24 C25 H25A 107.0 . . ?
C26 C25 H25A 107.0 . . ?
C24 C25 H25B 107.0 . . ?
C26 C25 H25B 107.0 . . ?
H25A C25 H25B 106.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.725(7) . ?
S1 C2 1.744(7) . ?
F1 C20 1.194(19) . ?
F2 C20 1.02(2) . ?
F3 C20 1.40(3) . ?
O1 C10 1.350(9) . ?
O1 C4 1.417(8) . ?
O2 C8 1.199(8) . ?
N1 C1 1.303(9) . ?
N1 C3 1.400(9) . ?
N2 C1 1.373(9) . ?
N2 C8 1.379(9) . ?
N2 H2 0.8800 . ?
N3 C10 1.331(9) . ?
N3 C13 1.343(10) . ?
N4 C13 1.307(10) . ?
N4 C12 1.371(10) . ?
C2 C3 1.390(9) . ?
C2 C7 1.395(10) . ?
C3 C4 1.404(9) . ?
C4 C5 1.348(10) . ?
C5 C6 1.370(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.402(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.490(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.381(10) . ?
C11 C12 1.383(12) . ?
C11 H11 0.9500 . ?
C12 C14 1.465(11) . ?
C13 H13 0.9500 . ?
C14 C19 1.354(14) . ?
C14 C15 1.378(14) . ?
C15 C16 1.409(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.326(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.343(17) . ?
C17 C20 1.51(2) . ?
C18 C19 1.373(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O3 C21 1.316(10) . ?
O3 H3 0.8400 . ?
O4 C21 1.213(9) . ?
O5 C22 1.442(10) . ?
O5 H5 0.8400 . ?
C21 C22 1.510(11) . ?
C22 C23 1.489(14) . ?
C22 H22 1.0000 . ?
C23 C24 1.564(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.24(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.555(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4 0.88 1.95 2.813(8) 166.0 .
O3 H3 N1 0.84 1.94 2.705(8) 150.6 .
O5 H5 N4 0.84 2.06 2.867(10) 161.7 1_545
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 -177.9(6) . . . . ?
C3 N1 C1 S1 -1.5(7) . . . . ?
C8 N2 C1 N1 177.9(6) . . . . ?
C8 N2 C1 S1 1.7(9) . . . . ?
C2 S1 C1 N1 2.4(6) . . . . ?
C2 S1 C1 N2 178.6(6) . . . . ?
C1 S1 C2 C3 -2.4(5) . . . . ?
C1 S1 C2 C7 179.2(7) . . . . ?
C7 C2 C3 N1 -179.3(6) . . . . ?
S1 C2 C3 N1 2.2(7) . . . . ?
C7 C2 C3 C4 -0.9(10) . . . . ?
S1 C2 C3 C4 -179.4(5) . . . . ?
C1 N1 C3 C2 -0.5(8) . . . . ?
C1 N1 C3 C4 -178.8(7) . . . . ?
C2 C3 C4 C5 2.2(10) . . . . ?
N1 C3 C4 C5 -179.6(6) . . . . ?
C2 C3 C4 O1 179.8(6) . . . . ?
N1 C3 C4 O1 -2.0(10) . . . . ?
C10 O1 C4 C5 -92.1(8) . . . . ?
C10 O1 C4 C3 90.3(7) . . . . ?
C3 C4 C5 C6 -1.8(10) . . . . ?
O1 C4 C5 C6 -179.4(6) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C3 C2 C7 C6 -0.8(10) . . . . ?
S1 C2 C7 C6 177.4(5) . . . . ?
C5 C6 C7 C2 1.2(10) . . . . ?
C1 N2 C8 O2 -1.4(11) . . . . ?
C1 N2 C8 C9 178.4(6) . . . . ?
C13 N3 C10 O1 179.5(6) . . . . ?
C13 N3 C10 C11 0.7(10) . . . . ?
C4 O1 C10 N3 -1.7(8) . . . . ?
C4 O1 C10 C11 177.2(6) . . . . ?
N3 C10 C11 C12 1.5(11) . . . . ?
O1 C10 C11 C12 -177.3(6) . . . . ?
C13 N4 C12 C11 2.4(11) . . . . ?
C13 N4 C12 C14 -178.5(7) . . . . ?
C10 C11 C12 N4 -3.1(11) . . . . ?
C10 C11 C12 C14 177.8(7) . . . . ?
C12 N4 C13 N3 0.0(11) . . . . ?
C10 N3 C13 N4 -1.5(11) . . . . ?
N4 C12 C14 C19 9.6(13) . . . . ?
C11 C12 C14 C19 -171.2(10) . . . . ?
N4 C12 C14 C15 -174.6(11) . . . . ?
C11 C12 C14 C15 4.5(15) . . . . ?
C19 C14 C15 C16 -1(2) . . . . ?
C12 C14 C15 C16 -177.3(13) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C15 C16 C17 C20 177.5(16) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C20 C17 C18 C19 -177.2(15) . . . . ?
C15 C14 C19 C18 2(2) . . . . ?
C12 C14 C19 C18 178.0(12) . . . . ?
C17 C18 C19 C14 -1(2) . . . . ?
C16 C17 C20 F2 130(4) . . . . ?
C18 C17 C20 F2 -53(4) . . . . ?
C16 C17 C20 F1 -72(3) . . . . ?
C18 C17 C20 F1 105(3) . . . . ?
C16 C17 C20 F3 23(3) . . . . ?
C18 C17 C20 F3 -160(2) . . . . ?
O4 C21 C22 O5 8.3(14) . . . . ?
O3 C21 C22 O5 -177.3(8) . . . . ?
O4 C21 C22 C23 122.1(11) . . . . ?
O3 C21 C22 C23 -63.5(12) . . . . ?
O5 C22 C23 C24 -67.2(13) . . . . ?
C21 C22 C23 C24 175.3(11) . . . . ?
C22 C23 C24 C25 -175(2) . . . . ?
C23 C24 C25 C26 -177.9(16) . . . . ?
