#------------------------------------------------------------------------------
#$Date: 2023-09-09 04:48:39 +0300 (Sat, 09 Sep 2023) $
#$Revision: 286290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1569850
loop_
_publ_author_name
'Stapf, Manuel'
'Schwarzer, Anke'
_publ_section_title
;
N,N′-[1,4-Phenylenebis(iminocarbonyl)]bis(L-phenylalanine)
tetrahydrofuran disolvate
;
_journal_coeditor_code BH4077
_journal_issue 9
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314623007435
_journal_volume 8
_journal_year 2023
_chemical_absolute_configuration syn
_chemical_formula_iupac 'C26 H26 N4 O6, 2C4 H8 O'
_chemical_formula_moiety 'C26 H26 N4 O6, 2(C4 H8 O)'
_chemical_formula_sum 'C34 H42 N4 O8'
_chemical_formula_weight 634.71
_chemical_name_systematic
;
N,N'-[1,4-Phenylenebis(iminocarbonyl)]bis(L-phenylalanine)
tetrahydrofuran disolvate
;
_space_group_crystal_system tetragonal
_space_group_IT_number 80
_space_group_name_Hall 'I 4bw'
_space_group_name_H-M_alt 'I 41'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.632(4)
_cell_length_b 13.632(4)
_cell_length_c 17.507(6)
_cell_measurement_reflns_used 1266
_cell_measurement_temperature 153(2)
_cell_measurement_theta_max 26.66
_cell_measurement_theta_min 3.08
_cell_volume 3253.4(18)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010)
and
shelXle (H\"ubschle et al., 2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 153
_diffrn_detector 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device '2-circle goniometer'
_diffrn_measurement_device_type 'STOE IPDS 2T'
_diffrn_measurement_method 'rotation method'
_diffrn_radiation_monochromator 'plane graphite'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0277
_diffrn_reflns_av_unetI/netI 0.0118
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 25670
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.997
_diffrn_reflns_theta_min 2.989
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current 40
_diffrn_source_power 2.000
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 0.093
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.296
_exptl_crystal_description chunk
_exptl_crystal_F_000 1352
_exptl_crystal_size_max 0.100
_exptl_crystal_size_mid 0.050
_exptl_crystal_size_min 0.040
_refine_diff_density_max 0.308
_refine_diff_density_min -0.202
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 266
_refine_ls_number_reflns 3554
_refine_ls_number_restraints 95
_refine_ls_restrained_S_all 1.108
_refine_ls_R_factor_all 0.0446
_refine_ls_R_factor_gt 0.0395
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+2.0532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1014
_refine_ls_wR_factor_ref 0.1067
_reflns_number_gt 3269
_reflns_number_total 3554
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file bh4077.cif
_cod_data_source_block I
_cod_original_cell_volume 3253(2)
_cod_database_code 1569850
_shelx_estimated_absorpt_t_min 0.991
_shelx_estimated_absorpt_t_max 0.996
_shelx_hkl_file
;
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4 -16 -6 1.02 2.22 0
4 -15 -5 2.85 1.44 0
4 -14 -4 9.93 1.83 0
4 -10 -2 40.12 1.69 0
4 -8 -2 260.29 2.78 0
4 1 -9 90.27 3.48 0
5 -12 -5 17.55 1.68 0
5 -9 -4 132.28 2.17 0
5 0 -11 219.08 3.82 0
5 1 -16 44.90 3.05 0
6 -14 -10 2.48 2.16 0
6 -13 -9 36.54 1.69 0
6 -12 -8 2.56 1.80 0
6 -11 -7 28.68 1.77 0
6 -9 -7 219.45 2.40 0
6 -7 -7 10.74 1.55 0
6 -2 -12 45.51 2.02 0
7 -12 -13 -0.52 2.23 0
7 -11 -12 92.97 2.51 0
7 -10 -11 4.24 1.94 0
7 -8 -11 12.62 1.79 0
7 -5 -14 2.95 1.65 0
-17 2 3 4.59 2.25 0
-17 3 2 7.47 2.24 0
-17 4 1 0.76 1.58 0
-15 6 -1 1.46 1.76 0
-15 8 -5 -0.70 1.93 0
-14 -3 7 6.36 2.04 0
-14 2 4 8.44 1.69 0
-14 3 3 14.13 1.70 0
-14 4 2 120.65 2.35 0
-13 7 -2 18.66 1.49 0
-12 1 5 33.88 1.78 0
-12 5 1 54.62 1.93 0
-12 8 -4 18.06 1.26 0
-12 9 -7 0.18 1.97 0
-11 7 -2 149.59 1.95 0
-11 10 -11 4.09 1.97 0
-10 1 5 75.33 2.05 0
-10 4 2 31.95 1.72 0
-10 5 1 31.23 1.34 0
-10 9 -7 28.93 1.61 0
-10 10 -12 4.58 2.12 0
-9 10 -13 40.47 2.19 0
-8 7 -3 42.07 1.83 0
-8 10 -14 5.34 1.99 0
-7 5 0 21.47 1.66 0
-6 6 -2 303.95 2.83 0
-5 -16 5 2.97 2.28 0
-5 -10 7 132.58 3.23 0
-5 6 -3 574.32 4.08 0
-5 9 -12 6.72 1.56 0
-4 -15 5 38.99 2.40 0
-3 -14 5 187.38 2.94 0
-3 -9 6 31.96 2.03 0
-3 1 2 328.85 4.85 0
-3 2 1 987.91 6.96 0
-3 6 -5 210.30 2.88 0
-2 -11 5 209.72 2.91 0
-2 0 2 157.02 5.14 0
-2 3 -1 7299.34 17.58 0
0 -5 3 109.00 2.81 0
2 -14 0 139.78 2.38 0
2 -11 1 54.91 1.58 0
3 -16 -3 3.19 2.00 0
3 -15 -2 1.27 1.58 0
3 -9 0 60.56 1.85 0
3 1 -6 354.09 7.22 0
4 -13 -3 22.24 1.37 0
4 -6 -2 631.62 4.22 0
5 -11 -4 41.13 1.79 0
5 -7 -4 27.58 1.36 0
5 -3 -6 355.39 3.65 0
5 -2 -7 707.32 5.25 0
6 -10 -6 45.27 1.68 0
6 -8 -6 139.67 2.33 0
6 -4 -8 76.87 2.05 0
6 -1 -17 53.03 2.29 0
6 -1 -15 26.79 1.76 0
7 -12 -11 -0.91 1.94 0
7 -11 -10 50.33 1.95 0
7 -9 -10 0.66 1.63 0
7 -7 -10 18.41 1.66 0
7 -6 -11 18.16 1.61 0
7 -5 -12 21.02 1.84 0
7 -4 -19 20.39 2.59 0
7 -4 -17 4.31 1.83 0
7 -4 -15 55.65 2.03 0
-16 -2 6 -0.39 1.78 0
-16 6 -2 20.02 2.13 0
-15 -4 7 2.28 2.32 0
-15 0 5 4.48 1.82 0
-15 5 0 11.12 1.64 0
-14 7 -3 2.41 1.63 0
-13 -1 6 42.36 2.03 0
-13 6 -1 23.06 1.77 0
-13 8 -5 -1.50 1.60 0
-13 9 -8 31.77 2.09 0
-12 2 4 135.21 2.27 0
-12 3 3 48.07 1.81 0
-12 4 2 47.32 1.60 0
-11 6 -1 17.23 1.60 0
-11 8 -5 46.82 1.86 0
-11 9 -8 20.49 1.94 0
-10 2 4 5.11 1.15 0
-10 3 3 95.29 2.03 0
-9 -1 6 18.00 1.66 0
-9 6 -1 21.74 1.31 0
-9 8 -5 39.11 1.36 0
-9 9 -8 20.68 1.35 0
-8 9 -9 54.37 2.04 0
-7 -14 7 4.27 2.46 0
-7 1 4 77.27 2.28 0
-7 4 1 52.05 1.90 0
-7 7 -4 649.22 3.97 0
-7 9 -10 0.72 1.78 0
-6 -13 7 3.30 2.20 0
-6 9 -11 34.12 1.88 0
-5 9 -18 2.15 2.11 0
-5 9 -16 63.54 2.32 0
-5 9 -14 97.89 2.43 0
-4 6 -4 217.92 2.57 0
-4 8 -10 170.06 2.62 0
-3 -11 6 33.93 2.06 0
-3 7 -8 137.65 2.43 0
-3 8 -19 0.32 2.47 0
-3 8 -13 11.97 1.69 0
-1 -17 2 -2.03 2.22 0
-1 -13 4 135.75 2.58 0
-1 -5 4 37.40 2.50 0
-1 2 -1 1694.94 11.03 0
-1 5 -6 307.76 3.82 0
-1 7 -18 3.54 1.90 0
-1 7 -14 9.24 1.52 0
0 -17 1 -0.05 2.26 0
0 -13 3 62.39 2.05 0
1 -13 2 34.33 1.79 0
1 -5 2 804.95 5.71 0
2 -13 1 -1.85 1.50 0
3 -14 -1 6.37 1.65 0
3 -11 0 143.76 2.41 0
3 -7 0 2200.38 7.52 0
4 -16 -4 1.26 1.94 0
4 -12 -2 30.45 1.32 0
5 -15 -6 -1.22 1.53 0
5 -14 -5 30.08 1.90 0
5 -13 -4 20.07 1.64 0
5 -4 -5 227.36 2.91 0
6 -14 -8 17.68 1.62 0
6 -13 -7 76.98 2.11 0
6 -12 -6 14.86 1.63 0
6 -5 -7 78.54 2.08 0
6 -3 -9 262.08 3.24 0
6 -1 -19 4.00 2.41 0
6 -1 -13 97.44 2.74 0
7 -10 -9 19.27 1.70 0
7 -8 -9 15.85 1.68 0
7 -4 -13 61.45 2.06 0
-16 -1 5 38.07 2.33 0
-16 5 -1 0.68 1.91 0
-15 1 4 16.70 1.90 0
-15 2 3 24.19 1.86 0
-15 3 2 1.44 1.75 0
-15 4 1 41.62 1.62 0
-15 7 -4 10.41 1.64 0
-14 6 -2 2.03 1.71 0
-14 8 -6 11.69 1.82 0
-13 5 0 19.92 1.74 0
-12 7 -3 17.16 1.32 0
-12 9 -9 0.35 2.05 0
-11 -1 6 40.85 2.03 0
-10 7 -3 31.21 1.35 0
-10 9 -9 21.26 1.94 0
-9 5 0 2.26 1.51 0
-8 6 -2 16.12 1.53 0
-8 8 -6 8.29 1.19 0
-7 2 3 94.35 2.29 0
-7 3 2 54.02 1.95 0
-7 8 -7 9.63 1.66 0
-6 5 -1 396.37 3.24 0
-6 7 -5 50.65 1.77 0
-6 8 -8 9.91 1.75 0
-6 9 -13 14.56 1.83 0
-5 -15 6 9.88 2.11 0
-5 7 -6 206.64 2.72 0
-5 8 -9 70.37 2.17 0
-4 7 -7 1.33 1.53 0
-2 -17 3 1.51 2.19 0
-2 -13 5 7.85 1.83 0
-2 1 1 1030.98 8.92 0
-2 2 0 108.60 2.87 0
-1 -16 3 16.54 2.05 0
-1 7 -16 10.26 1.57 0
0 -16 2 0.25 1.92 0
0 -10 4 146.23 2.35 0
0 6 -12 33.50 1.93 0
1 -17 0 1.70 1.85 0
1 -16 1 21.36 2.11 0
1 -10 3 29.71 1.63 0
2 -17 -1 0.25 2.20 0
2 -5 1 424.72 4.20 0
3 -13 0 48.39 1.62 0
3 -4 -1 4342.63 11.83 0
4 -15 -3 23.38 1.89 0
4 -14 -2 20.83 1.80 0
4 -11 -1 97.81 2.22 0
4 -9 -1 254.31 2.67 0
5 -12 -3 17.20 1.48 0
5 -10 -3 94.56 1.72 0
5 -8 -3 91.33 1.73 0
5 -5 -4 58.42 1.94 0
5 -1 -8 95.20 2.51 0
6 -11 -5 52.46 1.79 0
6 -9 -5 136.13 2.37 0
6 -6 -6 38.21 1.47 0
6 -2 -10 49.60 1.92 0
7 -13 -10 13.79 1.59 0
7 -12 -9 -1.01 1.87 0
7 -11 -8 35.78 1.69 0
7 -9 -8 42.43 1.84 0
7 -6 -9 150.40 2.50 0
7 -5 -10 29.86 1.87 0
7 -3 -16 5.42 1.62 0
8 -10 -14 5.99 2.12 0
8 -9 -15 0.93 2.12 0
8 -9 -13 57.31 2.00 0
8 -8 -16 45.50 2.52 0
8 -8 -14 46.97 2.05 0
8 -7 -17 2.08 1.99 0
8 -7 -15 3.71 1.65 0
-12 8 -6 0.14 1.34 0
-11 5 0 -0.64 1.25 0
-10 8 -6 22.82 1.39 0
-9 9 -10 7.13 1.40 0
1 -8 3 204.19 2.62 0
2 -10 2 122.18 1.95 0
6 -15 -7 7.15 1.57 0
8 -11 -13 15.08 1.69 0
;
_shelx_hkl_checksum 3368
_shelx_res_file
;
TITL MS06_01
MS06_01.res
created by SHELXL-2018/3 at 09:56:40 on 21-Jun-2023
CELL 0.71073 13.63190 13.63190 17.50660 90.00000 90.00000 90.00000
ZERR 4 0.00370 0.00370 0.00590 0.00000 0.00000 0.00000
LATT -2
SYMM -X+ 0.50000, -Y+ 0.50000, Z+ 0.50000
SYMM -Y, X+ 0.50000, Z+ 0.25000
SYMM Y+ 0.50000, -X, Z+ 0.75000
SFAC C H N O
UNIT 136 168 16 32
OMIT 1 4 5
OMIT 3 7 0
OMIT 1 4 -5
OMIT -3 54
LIST 4
L.S. 4
BOND $h
FMAP 2
PLAN 20
CONF
ACTA
TEMP -120.15
EQIV $1 -y+1/2, x, z-1/4
HTAB N1 O1_$1
HTAB N2 O1_$1
EQIV $2 -y, x-1/2, z+1/4
HTAB O3 O4A_$2
EQIV $3 y,1/2-x,1/4+z
HTAB C5 O2_$3
HTAB C8 O2_$3
HTAB C11 O1
EQIV $4 -x+1/2, -y+1/2, z-1/2
HTAB C14A O3_$4
SIZE 0.1 0.05 0.04
SIMU 0.04 C13 O2
ISOR 0.01 O4A O4B C14A C14B C15A C15B C16A C16B C17A C17B
SADI 0.01 O4A C15A O4A C16A O4B C15B O4B C16B
SADI 0.01 C15A C14A C14A C17A C17A C16A C15B C14B C14B C17B C17B C16B
SADI 0.01 O4A C14A O4A C17A O4B C14B O4B C17B
WGHT 0.055700 2.053200
FVAR 0.36829 0.57109
MOLE 1
N1 3 0.381524 0.169327 0.547573 11.00000 0.03453 0.03088 =
0.02018 0.00300 0.00400 0.00398
H1N 2 0.376330 0.193735 0.503645 11.00000 0.02998
N2 3 0.279708 0.294279 0.581223 11.00000 0.03382 0.02608 =
0.02348 0.00089 0.00498 0.00251
H2N 2 0.284940 0.310287 0.532543 11.00000 0.03366
O1 4 0.313294 0.173679 0.668077 11.00000 0.03546 0.03420 =
0.02089 0.00259 0.00333 0.00440
O2 4 0.110683 0.190080 0.575076 11.00000 0.04313 0.03628 =
0.05399 -0.00392 -0.00765 -0.00572
DFIX 0.84 O3 H3O
O3 4 0.026419 0.303732 0.639210 11.00000 0.03572 0.06571 =
0.05736 -0.01751 0.00965 -0.01101
H3O 2 -0.022884 0.263061 0.627001 11.00000 0.13806
C1 1 0.322534 0.539321 0.546809 11.00000 0.04238 0.03875 =
0.03554 -0.00263 0.00623 0.00367
AFIX 43
H1 2 0.302627 0.524528 0.496096 11.00000 -1.20000
AFIX 0
C2 1 0.406058 0.596034 0.558943 11.00000 0.04648 0.04694 =
0.04451 -0.00262 0.01454 -0.00208
AFIX 43
H2A 2 0.442763 0.619510 0.516591 11.00000 -1.20000
AFIX 0
C3 1 0.435986 0.618474 0.633122 11.00000 0.04250 0.04369 =
0.06290 -0.01043 0.00422 -0.00890
AFIX 43
H3 2 0.493013 0.657049 0.641531 11.00000 -1.20000
AFIX 0
C4 1 0.381810 0.584007 0.694308 11.00000 0.04919 0.04506 =
0.04543 -0.01042 -0.00221 -0.00915
AFIX 43
H4 2 0.401726 0.599088 0.744967 11.00000 -1.20000
AFIX 0
C5 1 0.298607 0.527574 0.682171 11.00000 0.04512 0.03533 =
0.03367 -0.00163 0.00164 -0.00130
AFIX 43
H5 2 0.262005 0.504595 0.724742 11.00000 -1.20000
AFIX 0
C6 1 0.267744 0.503967 0.608220 11.00000 0.03371 0.02489 =
0.03530 -0.00031 0.00100 0.00660
C7 1 0.178871 0.440079 0.596235 11.00000 0.02944 0.03282 =
0.03597 0.00121 -0.00191 0.00612
AFIX 23
H7A 2 0.161232 0.440197 0.541378 11.00000 -1.20000
H7B 2 0.122863 0.467660 0.625126 11.00000 -1.20000
AFIX 0
C8 1 0.197110 0.333491 0.622495 11.00000 0.02766 0.03327 =
0.02400 0.00049 0.00076 0.00037
AFIX 13
H8 2 0.213017 0.333795 0.678256 11.00000 -1.20000
AFIX 0
C9 1 0.323272 0.209342 0.603293 11.00000 0.02683 0.02631 =
0.02241 -0.00187 0.00007 -0.00406
C10 1 0.439823 0.083844 0.552826 11.00000 0.02501 0.02838 =
0.02176 0.00056 0.00110 -0.00178
C11 1 0.470524 0.041591 0.621329 11.00000 0.03088 0.03062 =
0.02101 -0.00180 0.00069 0.00131
AFIX 43
H11 2 0.450935 0.069967 0.668486 11.00000 -1.20000
AFIX 0
C12 1 0.470035 0.041251 0.483850 11.00000 0.03959 0.04274 =
0.01988 0.00116 0.00005 0.01151
AFIX 43
H12 2 0.449394 0.068988 0.436734 11.00000 -1.20000
AFIX 0
C13 1 0.107250 0.266299 0.609136 11.00000 0.03435 0.04789 =
0.02888 0.00597 0.00012 -0.00107
ISOR 0.002 C16A C16B C17A C17B
PART 1 21.00
MOLE 2
O4A 4 0.692374 0.125163 0.357705 21.00000 0.03763 0.03441 =
0.07226 -0.00105 -0.02062 -0.00303
C14A 1 0.557792 0.225351 0.331665 21.00000 0.04781 0.05378 =
0.08318 -0.01150 -0.00347 0.00319
AFIX 23
H14A 2 0.519420 0.224367 0.379670 21.00000 -1.20000
H14B 2 0.515206 0.247603 0.289262 21.00000 -1.20000
AFIX 0
C15A 1 0.603056 0.125582 0.314839 21.00000 0.03717 0.05857 =
0.04283 -0.01457 -0.00215 -0.00640
AFIX 23
H15A 2 0.559079 0.071968 0.331644 21.00000 -1.20000
H15B 2 0.616352 0.118003 0.259558 21.00000 -1.20000
AFIX 0
C16A 1 0.718477 0.220614 0.380085 21.00000 0.05658 0.05506 =
0.05948 -0.00201 -0.00940 0.00255
AFIX 23
H16A 2 0.787187 0.234862 0.365513 21.00000 -1.20000
H16B 2 0.711966 0.228135 0.436102 21.00000 -1.20000
AFIX 0
C17A 1 0.648837 0.289312 0.339060 21.00000 0.04866 0.03795 =
0.05837 0.00046 0.00615 0.00143
AFIX 23
H17A 2 0.674677 0.308654 0.288402 21.00000 -1.20000
H17B 2 0.635496 0.348937 0.369627 21.00000 -1.20000
AFIX 0
PART 2 -21.00
O4B 4 0.686475 0.118445 0.343894 -21.00000 0.11298 0.06420 =
0.06526 -0.00789 -0.02045 0.05824
C14B 1 0.559453 0.227798 0.317757 -21.00000 0.04017 0.04730 =
0.04160 -0.00318 -0.00253 0.02429
AFIX 23
H14C 2 0.491571 0.225648 0.337787 -21.00000 -1.20000
H14D 2 0.560401 0.268410 0.270882 -21.00000 -1.20000
AFIX 0
C15B 1 0.596864 0.124839 0.301194 -21.00000 0.05619 0.02506 =
0.05757 0.00975 0.01071 0.00860
AFIX 23
H15C 2 0.549184 0.074772 0.318503 -21.00000 -1.20000
H15D 2 0.609168 0.115831 0.245904 -21.00000 -1.20000
AFIX 0
C16B 1 0.725579 0.217820 0.350315 -21.00000 0.05201 0.05282 =
0.05515 -0.00319 -0.00697 0.00054
AFIX 23
H16C 2 0.748952 0.243547 0.300663 -21.00000 -1.20000
H16D 2 0.778608 0.222487 0.388781 -21.00000 -1.20000
AFIX 0
C17B 1 0.629377 0.269087 0.377375 -21.00000 0.08800 0.08707 =
0.08865 -0.00447 -0.00440 0.00865
AFIX 23
H17C 2 0.610777 0.249281 0.429818 -21.00000 -1.20000
H17D 2 0.634210 0.341453 0.374449 -21.00000 -1.20000
PART 0
AFIX 0
HKLF 4
REM MS06_01
REM wR2 = 0.1067, GooF = S = 1.053, Restrained GooF = 1.108 for all data
REM R1 = 0.0395 for 3269 Fo > 4sig(Fo) and 0.0446 for all 3554 data
REM 266 parameters refined using 95 restraints
END
WGHT 0.0557 2.0533
REM Highest difference peak 0.308, deepest hole -0.202, 1-sigma level 0.038
Q1 1 0.0142 0.3708 0.6396 11.00000 0.05 0.31
Q2 1 0.6355 0.0655 0.3336 11.00000 0.05 0.27
Q3 1 0.6057 0.2391 0.3932 11.00000 0.05 0.25
Q4 1 0.0697 0.2118 0.6123 11.00000 0.05 0.22
Q5 1 0.5641 0.1387 0.2719 11.00000 0.05 0.17
Q6 1 0.4198 0.1211 0.5566 11.00000 0.05 0.17
Q7 1 0.0842 0.3068 0.6214 11.00000 0.05 0.16
Q8 1 0.6321 0.2804 0.3012 11.00000 0.05 0.15
Q9 1 0.4477 0.0577 0.5814 11.00000 0.05 0.15
Q10 1 0.5000 0.0000 0.6208 10.50000 0.05 0.15
Q11 1 0.2266 0.2808 0.5719 11.00000 0.05 0.14
Q12 1 0.1889 0.3785 0.6166 11.00000 0.05 0.14
Q13 1 0.4663 0.6406 0.5726 11.00000 0.05 0.13
Q14 1 0.4481 0.0625 0.5297 11.00000 0.05 0.13
Q15 1 0.0817 0.4665 0.6396 11.00000 0.05 0.12
Q16 1 0.3750 0.5567 0.5664 11.00000 0.05 0.12
Q17 1 0.0000 0.5000 0.6324 10.50000 0.05 0.12
Q18 1 0.6657 0.2830 0.3623 11.00000 0.05 0.12
Q19 1 0.2877 0.5398 0.5768 11.00000 0.05 0.11
Q20 1 0.6932 0.1470 0.3191 11.00000 0.05 0.11
;
_shelx_res_checksum 65090
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.38152(16) 0.16933(16) 0.54757(12) 0.0285(4) Uani d 1 . .
H H1N 0.376(2) 0.194(2) 0.504(2) 0.030(8) Uiso d 1 . .
N N2 0.27971(16) 0.29428(15) 0.58122(12) 0.0278(4) Uani d 1 . .
H H2N 0.285(2) 0.310(2) 0.533(2) 0.034(8) Uiso d 1 . .
O O1 0.31329(14) 0.17368(13) 0.66808(10) 0.0302(4) Uani d 1 . .
O O2 0.11068(16) 0.19008(15) 0.57508(14) 0.0445(5) Uani d 1 . .
O O3 0.02642(16) 0.30373(19) 0.63921(15) 0.0529(6) Uani d 1 . .
H H3O -0.023(4) 0.263(4) 0.627(5) 0.14(3) Uiso d 1 . .
C C1 0.3225(2) 0.5393(2) 0.54681(18) 0.0389(6) Uani d 1 . .
H H1 0.302627 0.524528 0.496096 0.047 Uiso calc 1 . .
C C2 0.4061(2) 0.5960(2) 0.55894(19) 0.0460(7) Uani d 1 . .
H H2A 0.442763 0.619510 0.516591 0.055 Uiso calc 1 . .
C C3 0.4360(2) 0.6185(2) 0.6331(2) 0.0497(8) Uani d 1 . .
H H3 0.493013 0.657049 0.641531 0.060 Uiso calc 1 . .
C C4 0.3818(3) 0.5840(2) 0.69431(19) 0.0466(7) Uani d 1 . .
H H4 0.401726 0.599088 0.744967 0.056 Uiso calc 1 . .
C C5 0.2986(2) 0.5276(2) 0.68217(16) 0.0380(6) Uani d 1 . .
H H5 0.262005 0.504595 0.724742 0.046 Uiso calc 1 . .
C C6 0.26774(19) 0.50397(18) 0.60822(16) 0.0313(5) Uani d 1 . .
C C7 0.17887(19) 0.44008(19) 0.59624(15) 0.0327(6) Uani d 1 . .
H H7A 0.161232 0.440197 0.541378 0.039 Uiso calc 1 . .
H H7B 0.122863 0.467660 0.625126 0.039 Uiso calc 1 . .
C C8 0.19711(18) 0.33349(18) 0.62249(14) 0.0283(5) Uani d 1 . .
H H8 0.213017 0.333795 0.678256 0.034 Uiso calc 1 . .
C C9 0.32327(17) 0.20934(17) 0.60329(13) 0.0252(5) Uani d 1 . .
C C10 0.43982(17) 0.08384(17) 0.55283(14) 0.0250(5) Uani d 1 . .
C C11 0.47052(18) 0.04159(18) 0.62133(14) 0.0275(5) Uani d 1 . .
H H11 0.450935 0.069967 0.668486 0.033 Uiso calc 1 . .
C C12 0.4700(2) 0.0413(2) 0.48385(14) 0.0341(6) Uani d 1 . .
H H12 0.449394 0.068988 0.436734 0.041 Uiso calc 1 . .
C C13 0.1072(2) 0.2663(2) 0.60914(15) 0.0370(6) Uani d 1 . .
O O4A 0.6924(5) 0.1252(4) 0.3577(7) 0.048(2) Uani d 0.571(15) A 1
C C14A 0.5578(8) 0.2254(9) 0.3317(12) 0.062(5) Uani d 0.571(15) A 1
H H14A 0.519420 0.224367 0.379670 0.074 Uiso calc 0.571(15) A 1
H H14B 0.515206 0.247603 0.289262 0.074 Uiso calc 0.571(15) A 1
C C15A 0.6031(10) 0.1256(10) 0.3148(10) 0.046(4) Uani d 0.571(15) A 1
H H15A 0.559079 0.071968 0.331644 0.055 Uiso calc 0.571(15) A 1
H H15B 0.616352 0.118003 0.259558 0.055 Uiso calc 0.571(15) A 1
C C16A 0.7185(6) 0.2206(5) 0.3801(6) 0.057(2) Uani d 0.571(15) A 1
H H16A 0.787187 0.234862 0.365513 0.068 Uiso calc 0.571(15) A 1
H H16B 0.711966 0.228135 0.436102 0.068 Uiso calc 0.571(15) A 1
C C17A 0.6488(4) 0.2893(4) 0.3391(4) 0.0483(19) Uani d 0.571(15) A 1
H H17A 0.674677 0.308654 0.288402 0.058 Uiso calc 0.571(15) A 1
H H17B 0.635496 0.348937 0.369627 0.058 Uiso calc 0.571(15) A 1
O O4B 0.6865(10) 0.1184(7) 0.3439(12) 0.081(5) Uani d 0.429(15) A 2
C C14B 0.5595(10) 0.2278(11) 0.3178(12) 0.043(4) Uani d 0.429(15) A 2
H H14C 0.491571 0.225648 0.337787 0.052 Uiso calc 0.429(15) A 2
H H14D 0.560401 0.268410 0.270882 0.052 Uiso calc 0.429(15) A 2
C C15B 0.5969(15) 0.1248(10) 0.3012(13) 0.046(4) Uani d 0.429(15) A 2
H H15C 0.549184 0.074772 0.318503 0.056 Uiso calc 0.429(15) A 2
H H15D 0.609168 0.115831 0.245904 0.056 Uiso calc 0.429(15) A 2
C C16B 0.7256(7) 0.2178(7) 0.3503(8) 0.053(3) Uani d 0.429(15) A 2
H H16C 0.748952 0.243547 0.300663 0.064 Uiso calc 0.429(15) A 2
H H16D 0.778608 0.222487 0.388781 0.064 Uiso calc 0.429(15) A 2
C C17B 0.6294(8) 0.2691(10) 0.3774(10) 0.088(4) Uani d 0.429(15) A 2
H H17C 0.610777 0.249281 0.429818 0.105 Uiso calc 0.429(15) A 2
H H17D 0.634210 0.341453 0.374449 0.105 Uiso calc 0.429(15) A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0345(11) 0.0309(10) 0.0202(9) 0.0040(9) 0.0040(8) 0.0030(8)
N2 0.0338(11) 0.0261(10) 0.0235(10) 0.0025(8) 0.0050(8) 0.0009(8)
O1 0.0355(10) 0.0342(9) 0.0209(8) 0.0044(7) 0.0033(7) 0.0026(7)
O2 0.0431(11) 0.0363(11) 0.0540(13) -0.0057(8) -0.0076(10) -0.0039(9)
O3 0.0357(11) 0.0657(15) 0.0574(14) -0.0110(10) 0.0096(10) -0.0175(12)
C1 0.0424(15) 0.0388(14) 0.0355(13) 0.0037(12) 0.0062(12) -0.0026(12)
C2 0.0465(17) 0.0469(17) 0.0445(17) -0.0021(13) 0.0145(14) -0.0026(13)
C3 0.0425(16) 0.0437(17) 0.063(2) -0.0089(13) 0.0042(15) -0.0104(15)
C4 0.0492(18) 0.0451(17) 0.0454(16) -0.0092(14) -0.0022(13) -0.0104(13)
C5 0.0451(16) 0.0353(14) 0.0337(14) -0.0013(12) 0.0016(12) -0.0016(11)
C6 0.0337(13) 0.0249(11) 0.0353(13) 0.0066(10) 0.0010(10) -0.0003(10)
C7 0.0294(12) 0.0328(13) 0.0360(14) 0.0061(10) -0.0019(10) 0.0012(11)
C8 0.0277(11) 0.0333(12) 0.0240(11) 0.0004(10) 0.0008(9) 0.0005(9)
C9 0.0268(11) 0.0263(11) 0.0224(11) -0.0041(9) 0.0001(9) -0.0019(9)
C10 0.0250(11) 0.0284(11) 0.0218(10) -0.0018(9) 0.0011(9) 0.0006(9)
C11 0.0309(11) 0.0306(12) 0.0210(11) 0.0013(10) 0.0007(9) -0.0018(9)
C12 0.0396(14) 0.0427(15) 0.0199(11) 0.0115(12) 0.0000(10) 0.0012(10)
C13 0.0344(13) 0.0479(16) 0.0289(13) -0.0011(12) 0.0001(11) 0.0060(11)
O4A 0.038(3) 0.034(3) 0.072(5) -0.003(2) -0.021(3) -0.001(2)
C14A 0.048(6) 0.054(7) 0.083(9) 0.003(5) -0.003(5) -0.012(5)
C15A 0.037(5) 0.059(7) 0.043(5) -0.006(4) -0.002(3) -0.015(4)
C16A 0.057(3) 0.055(3) 0.059(3) 0.003(2) -0.009(2) -0.002(2)
C17A 0.049(3) 0.038(2) 0.058(3) 0.0014(19) 0.006(2) 0.000(2)
O4B 0.113(10) 0.064(6) 0.065(6) 0.058(6) -0.020(5) -0.008(5)
C14B 0.040(7) 0.047(7) 0.042(5) 0.024(5) -0.003(4) -0.003(4)
C15B 0.056(8) 0.025(6) 0.058(9) 0.009(5) 0.011(5) 0.010(5)
C16B 0.052(3) 0.053(3) 0.055(4) 0.001(2) -0.007(3) -0.003(3)
C17B 0.088(5) 0.087(5) 0.089(5) 0.009(3) -0.004(3) -0.004(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 N1 C10 . . 127.4(2) ?
C9 N1 H1N . . 116(2) ?
C10 N1 H1N . . 116(2) ?
C9 N2 C8 . . 121.0(2) ?
C9 N2 H2N . . 117(2) ?
C8 N2 H2N . . 117(2) ?
C13 O3 H3O . . 107(5) ?
C2 C1 C6 . . 120.8(3) ?
C2 C1 H1 . . 119.6 ?
C6 C1 H1 . . 119.6 ?
C1 C2 C3 . . 120.2(3) ?
C1 C2 H2A . . 119.9 ?
C3 C2 H2A . . 119.9 ?
C4 C3 C2 . . 119.4(3) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C3 C4 C5 . . 120.4(3) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C4 C5 C6 . . 121.0(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C1 C6 C5 . . 118.2(3) ?
C1 C6 C7 . . 121.5(3) ?
C5 C6 C7 . . 120.2(2) ?
C6 C7 C8 . . 111.9(2) ?
C6 C7 H7A . . 109.2 ?
C8 C7 H7A . . 109.2 ?
C6 C7 H7B . . 109.2 ?
C8 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
N2 C8 C7 . . 109.0(2) ?
N2 C8 C13 . . 108.9(2) ?
C7 C8 C13 . . 112.6(2) ?
N2 C8 H8 . . 108.8 ?
C7 C8 H8 . . 108.8 ?
C13 C8 H8 . . 108.8 ?
O1 C9 N2 . . 123.1(2) ?
O1 C9 N1 . . 123.9(2) ?
N2 C9 N1 . . 113.0(2) ?
C11 C10 C12 . . 118.8(2) ?
C11 C10 N1 . . 124.4(2) ?
C12 C10 N1 . . 116.8(2) ?
C11 C11 C10 6_544 . 120.70(14) ?
C11 C11 H11 6_544 . 119.7 ?
C10 C11 H11 . . 119.7 ?
C12 C12 C10 6_544 . 120.52(15) ?
C12 C12 H12 6_544 . 119.7 ?
C10 C12 H12 . . 119.7 ?
O2 C13 O3 . . 124.4(3) ?
O2 C13 C8 . . 123.9(3) ?
O3 C13 C8 . . 111.8(3) ?
C16A O4A C15A . . 111.0(7) ?
C15A C14A C17A . . 101.4(8) ?
C15A C14A H14A . . 111.5 ?
C17A C14A H14A . . 111.5 ?
C15A C14A H14B . . 111.5 ?
C17A C14A H14B . . 111.5 ?
H14A C14A H14B . . 109.3 ?
O4A C15A C14A . . 104.3(7) ?
O4A C15A H15A . . 110.9 ?
C14A C15A H15A . . 110.9 ?
O4A C15A H15B . . 110.9 ?
C14A C15A H15B . . 110.9 ?
H15A C15A H15B . . 108.9 ?
O4A C16A C17A . . 106.4(6) ?
O4A C16A H16A . . 110.5 ?
C17A C16A H16A . . 110.5 ?
O4A C16A H16B . . 110.5 ?
C17A C16A H16B . . 110.5 ?
H16A C16A H16B . . 108.6 ?
C16A C17A C14A . . 101.4(6) ?
C16A C17A H17A . . 111.5 ?
C14A C17A H17A . . 111.5 ?
C16A C17A H17B . . 111.5 ?
C14A C17A H17B . . 111.5 ?
H17A C17A H17B . . 109.3 ?
C15B O4B C16B . . 107.1(10) ?
C15B C14B C17B . . 105.2(7) ?
C15B C14B H14C . . 110.7 ?
C17B C14B H14C . . 110.7 ?
C15B C14B H14D . . 110.7 ?
C17B C14B H14D . . 110.7 ?
H14C C14B H14D . . 108.8 ?
O4B C15B C14B . . 104.0(8) ?
O4B C15B H15C . . 111.0 ?
C14B C15B H15C . . 111.0 ?
O4B C15B H15D . . 111.0 ?
C14B C15B H15D . . 111.0 ?
H15C C15B H15D . . 109.0 ?
O4B C16B C17B . . 97.6(8) ?
O4B C16B H16C . . 112.2 ?
C17B C16B H16C . . 112.2 ?
O4B C16B H16D . . 112.2 ?
C17B C16B H16D . . 112.2 ?
H16C C16B H16D . . 109.8 ?
C14B C17B C16B . . 98.8(10) ?
C14B C17B H17C . . 112.0 ?
C16B C17B H17C . . 112.0 ?
C14B C17B H17D . . 112.0 ?
C16B C17B H17D . . 112.0 ?
H17C C17B H17D . . 109.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C9 . 1.371(3) ?
N1 C10 . 1.413(3) ?
N1 H1N . 0.84(4) ?
N2 C9 . 1.357(3) ?
N2 C8 . 1.441(3) ?
N2 H2N . 0.88(3) ?
O1 C9 . 1.241(3) ?
O2 C13 . 1.199(4) ?
O3 C13 . 1.324(4) ?
O3 H3O . 0.90(3) ?
C1 C2 . 1.393(5) ?
C1 C6 . 1.395(4) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.395(5) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.383(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.387(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.399(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.507(4) ?
C7 C8 . 1.544(3) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C13 . 1.547(4) ?
C8 H8 . 1.0000 ?
C10 C11 . 1.395(3) ?
C10 C12 . 1.402(3) ?
C11 C11 6_544 1.390(5) ?
C11 H11 . 0.9500 ?
C12 C12 6_544 1.390(5) ?
C12 H12 . 0.9500 ?
O4A C16A . 1.405(8) ?
O4A C15A . 1.430(8) ?
C14A C15A . 1.522(9) ?
C14A C17A . 1.522(10) ?
C14A H14A . 0.9900 ?
C14A H14B . 0.9900 ?
C15A H15A . 0.9900 ?
C15A H15B . 0.9900 ?
C16A C17A . 1.515(8) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
C17A H17A . 0.9900 ?
C17A H17B . 0.9900 ?
O4B C15B . 1.435(10) ?
O4B C16B . 1.460(10) ?
C14B C15B . 1.521(9) ?
C14B C17B . 1.521(11) ?
C14B H14C . 0.9900 ?
C14B H14D . 0.9900 ?
C15B H15C . 0.9900 ?
C15B H15D . 0.9900 ?
C16B C17B . 1.560(10) ?
C16B H16C . 0.9900 ?
C16B H16D . 0.9900 ?
C17B H17C . 0.9900 ?
C17B H17D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O1 7_544 0.84(4) 2.32(3) 3.091(3) 153(3) yes
N2 H2N O1 7_544 0.88(3) 2.08(4) 2.937(3) 163(3) yes
O3 H3O O4A 3_545 0.90(3) 1.73(3) 2.623(7) 175(7) yes
C5 H5 O2 8_454 0.95 2.55 3.464(4) 160.8 yes
C8 H8 O2 8_454 1.00 2.70 3.629(4) 155.0 yes
C11 H11 O1 . 0.95 2.35 2.916(3) 117.8 yes
C14A H14B O3 2_554 0.99 2.78 3.581(18) 138.8 yes
C16A H16A Cg1 1_565 0.99 2.61 3.497(8) 149 yes
C16B H16D Cg1 1_565 0.99 2.82 3.449(10) 122 yes
C17A H17B Cg2 4_564 0.99 3.00 3.574(8) 117.7 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.1(5) ?
C1 C2 C3 C4 . . . . -0.1(5) ?
C2 C3 C4 C5 . . . . 0.1(5) ?
C3 C4 C5 C6 . . . . 0.2(5) ?
C2 C1 C6 C5 . . . . 0.4(4) ?
C2 C1 C6 C7 . . . . -178.2(3) ?
C4 C5 C6 C1 . . . . -0.5(4) ?
C4 C5 C6 C7 . . . . 178.2(3) ?
C1 C6 C7 C8 . . . . 110.2(3) ?
C5 C6 C7 C8 . . . . -68.4(3) ?
C9 N2 C8 C7 . . . . 167.2(2) ?
C9 N2 C8 C13 . . . . -69.6(3) ?
C6 C7 C8 N2 . . . . -57.9(3) ?
C6 C7 C8 C13 . . . . -178.9(2) ?
C8 N2 C9 O1 . . . . -18.6(4) ?
C8 N2 C9 N1 . . . . 163.4(2) ?
C10 N1 C9 O1 . . . . -0.6(4) ?
C10 N1 C9 N2 . . . . 177.4(2) ?
C9 N1 C10 C11 . . . . -19.7(4) ?
C9 N1 C10 C12 . . . . 161.9(2) ?
C12 C10 C11 C11 . . . 6_544 -0.4(4) ?
N1 C10 C11 C11 . . . 6_544 -178.7(3) ?
C11 C10 C12 C12 . . . 6_544 -0.4(5) ?
N1 C10 C12 C12 . . . 6_544 178.1(3) ?
N2 C8 C13 O2 . . . . 5.8(4) ?
C7 C8 C13 O2 . . . . 126.8(3) ?
N2 C8 C13 O3 . . . . -173.6(2) ?
C7 C8 C13 O3 . . . . -52.6(3) ?
C16A O4A C15A C14A . . . . -16.5(18) ?
C17A C14A C15A O4A . . . . 34.2(17) ?
C15A O4A C16A C17A . . . . -8.6(15) ?
O4A C16A C17A C14A . . . . 29.8(13) ?
C15A C14A C17A C16A . . . . -38.3(15) ?
C16B O4B C15B C14B . . . . -28(2) ?
C17B C14B C15B O4B . . . . -6(2) ?
C15B O4B C16B C17B . . . . 48.8(18) ?
C15B C14B C17B C16B . . . . 34(2) ?
O4B C16B C17B C14B . . . . -48.8(16) ?