#------------------------------------------------------------------------------
#$Date: 2026-09-30 23:19:21 +0200 (Wed, 30 Sep 2026) $
#$Revision: 306931 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023582.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_2023582
loop_
_publ_author_name
'Tkachuk, Volodymyr A.'
'Shishkina, Svitlana V.'
'Hordiyenko, Olga V.'
_publ_section_title
;
Molecular and crystal structure of
(Z)-N-allyl-3-(allylimino)-3H-isoindol-1-amine
;
_journal_coeditor_code WM5805
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1226
_journal_page_last 1229
_journal_paper_doi 10.1107/S2056989026009448
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac 'C14 H15 N3'
_chemical_formula_moiety 'C14 H15 N3'
_chemical_formula_sum 'C14 H15 N3'
_chemical_formula_weight 225.29
_chemical_name_common
;
(Z)-N-Allyl-3-(allylimino)-3H-isoindol-1-amine
;
_chemical_name_systematic
;
(Z)-N-(Prop-2-en-1-yl)-3-(prop-2-en-1-ylimino)isoindol-1-amine
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7530)
;
_cell_angle_alpha 73.461(7)
_cell_angle_beta 87.231(6)
_cell_angle_gamma 67.950(6)
_cell_formula_units_Z 4
_cell_length_a 9.2429(6)
_cell_length_b 11.1785(8)
_cell_length_c 13.8791(11)
_cell_measurement_reflns_used 3958
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 32.5156
_cell_measurement_theta_min 3.0617
_cell_volume 1271.36(18)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Xcalibur, Sapphire3'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0240
_diffrn_reflns_av_unetI/netI 0.0370
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 9706
_diffrn_reflns_theta_full 25.000
_diffrn_reflns_theta_max 25.000
_diffrn_reflns_theta_min 3.069
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 0.072
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.80596
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.177
_exptl_crystal_description bar
_exptl_crystal_F_000 480
_exptl_crystal_size_max 0.27
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.315
_refine_diff_density_min -0.246
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 324
_refine_ls_number_reflns 4463
_refine_ls_number_restraints 118
_refine_ls_restrained_S_all 1.084
_refine_ls_R_factor_all 0.0954
_refine_ls_R_factor_gt 0.0585
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+0.0092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1739
_refine_ls_wR_factor_ref 0.1900
_reflns_number_gt 2711
_reflns_number_total 4463
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5805.cif
_cod_data_source_block I
_cod_original_cell_volume 1271.36(17)
_cod_database_code 2023582
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.981
_shelx_estimated_absorpt_t_max 0.991
_shelx_hkl_file
;
0 0 -222120.40 186.41 3
0 0 -221515.91 200.16 4
0 0 -3 3634.79 27.23 3
0 0 -3 3920.42 30.49 4
0 0 -4 4332.90 35.86 3
0 0 -4 4375.79 36.98 4
0 0 -5 22.47 20.26 3
0 0 -5 19.43 18.91 4
0 0 -629773.13 389.40 3
0 0 -630864.82 424.65 4
0 0 -7 843.11 28.64 3
0 0 -7 853.50 28.18 4
0 0 -8 1339.51 36.25 4
0 0 -8 1327.96 34.47 3
0 0 -9 131.32 28.03 4
0 0 -9 119.39 26.63 3
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0 0 -11 5.15 32.89 4
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0 0 -12 963.28 42.82 3
0 0 -13 77.08 33.02 3
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0 0 -14 -5.85 31.44 3
0 0 -14 16.32 35.54 4
0 0 -15 21.83 32.14 3
0 0 -15 3.94 36.00 4
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0 0 -17 36.75 36.34 4
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0 0 -18 -1.32 40.94 3
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0 1 -17 1.73 39.18 3
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-12 -5 -9 22.02 52.72 2
12 6 -9 -0.01 31.58 6
12 6 -8 11.03 32.30 6
-12 -6 7 56.17 48.22 2
12 6 -7 32.35 36.81 6
-12 -6 6 14.66 60.68 2
12 6 -6 -33.82 38.01 6
-12 -6 5 4.98 46.13 2
12 6 -5 -18.03 30.77 6
-12 -6 4 28.30 55.38 2
12 6 -4 -15.73 32.72 6
-12 -6 3 18.26 53.55 2
12 6 -3 21.53 29.21 6
-12 -6 2 25.91 55.56 2
-12 -6 1 -2.14 61.93 2
-12 -6 0 42.38 59.19 2
-12 -6 -1 81.59 54.13 2
-12 -6 -2 19.31 55.84 2
-12 -6 -3 52.24 62.20 2
-12 -6 -4 47.19 51.54 2
-12 -6 -5 75.86 61.96 2
-12 -6 -6 17.09 60.21 2
-12 -6 -7 7.38 60.44 2
12 6 7 -75.91 48.19 1
-12 -6 -8 -8.28 48.86 2
12 6 8 -142.13 48.67 1
-12 -6 -9 21.81 55.65 2
12 6 9 -94.83 46.12 1
12 7 -8 5.65 40.90 6
-12 -7 7 31.07 59.52 2
12 7 -7 3.20 35.42 6
-12 -7 6 -12.92 46.74 2
12 7 -6 -2.35 33.01 6
-12 -7 5 97.17 62.01 2
12 7 -5 22.61 39.12 6
-12 -7 4 92.23 55.31 2
12 7 -4 4.33 31.63 6
-12 -7 3 168.71 55.50 2
-12 -7 2 125.03 60.32 2
-12 -7 1 116.20 59.67 2
-12 -7 0 38.94 59.41 2
-12 -7 -1 90.20 51.22 2
-12 -7 -2 67.86 50.19 2
-12 -7 -3 41.29 57.31 2
-12 -7 -4 34.68 59.73 2
-12 -7 -5 150.43 56.22 2
-12 -7 -6 -0.27 44.64 2
-12 -7 -7 29.15 44.97 2
-12 -7 -8 24.62 54.48 2
12 7 8 -45.44 48.43 1
-12 -7 -9 6.21 53.50 2
12 7 9 -120.68 50.52 1
-12 -7 -10 -41.07 57.01 2
-12 -8 7 43.42 60.10 2
12 8 -7 20.58 34.66 6
-12 -8 6 49.34 54.75 2
12 8 -6 -18.32 35.36 6
-12 -8 5 39.72 52.32 2
12 8 -5 5.39 41.10 6
-12 -8 4 64.15 53.07 2
12 8 -4 -21.14 33.47 6
-12 -8 3 89.45 58.05 2
-12 -8 2 35.48 53.62 2
-12 -8 1 129.60 51.85 2
-12 -8 0 93.69 60.13 2
-12 -8 -1 86.69 59.14 2
-12 -8 -2 14.02 55.32 2
-12 -8 -3 62.69 59.56 2
-12 -8 -4 85.73 60.04 2
-12 -8 -5 64.97 52.10 2
-12 -8 -6 43.62 51.43 2
-12 -8 -7 -1.27 53.63 2
-12 -8 -8 28.75 47.80 2
-12 -8 -9 21.41 51.71 2
12 8 9 -0.18 35.60 1
-12 -8 -10 93.58 49.16 2
-12 -9 6 25.74 52.46 2
-12 -9 5 8.71 48.75 2
12 9 -5 -9.11 33.93 6
-12 -9 4 15.20 54.51 2
12 9 -4 11.46 41.21 6
-12 -9 3 91.39 59.71 2
-12 -9 2 90.99 60.34 2
-12 -9 1 54.69 54.09 2
-12 -9 0 35.92 54.07 2
-12 -9 -1 30.17 51.13 2
-12 -9 -2 10.84 57.84 2
-12 -9 -3 -9.04 57.08 2
-12 -9 -4 67.59 48.44 2
-12 -9 -5 59.43 57.91 2
-12 -9 -6 -5.22 42.91 2
-12 -9 -7 41.33 51.67 2
-12 -9 -8 26.54 49.74 2
12 9 9 -73.41 40.20 1
-12 -9 -9 36.45 46.22 2
-12 -9 -10 34.20 55.64 2
-12 -10 6 4.40 48.83 2
-12 -10 5 32.77 57.33 2
-12 -10 4 24.72 45.56 2
12 10 -4 -4.34 43.55 6
-12 -10 3 9.31 56.46 2
-12 -10 2 14.44 57.49 2
-12 -10 1 44.67 52.09 2
-12 -10 0 5.15 50.51 2
-12 -10 -1 22.57 55.23 2
-12 -10 -2 86.24 60.59 2
-12 -10 -3 61.38 59.90 2
-12 -10 -4 25.13 59.22 2
-12 -10 -5 -9.04 46.61 2
-12 -10 -6 -7.98 58.97 2
-12 -10 -7 2.95 51.20 2
-12 -10 -8 18.99 49.35 2
-12 -10 -9 -5.13 52.58 2
-12 -11 3 26.25 49.16 2
-12 -11 2 10.66 42.46 2
-12 -11 1 -2.89 48.94 2
-12 -11 0 -40.45 58.95 2
-12 -11 -1 8.19 46.45 2
-12 -11 -2 0.56 58.87 2
-12 -11 -3 10.38 60.56 2
-12 -11 -4 -5.45 60.74 2
-12 -11 -5 -60.87 51.53 2
-12 -11 -6 36.25 56.25 2
-12 -11 -7 34.92 46.80 2
-13 -3 1 1.14 53.06 2
-13 -3 0 44.82 58.32 2
-13 -4 4 0.29 66.11 2
-13 -4 3 36.25 63.63 2
-13 -4 2 16.58 57.15 2
-13 -4 1 11.02 58.80 2
-13 -4 0 20.22 64.88 2
-13 -4 -1 76.94 64.23 2
-13 -4 -2 6.76 52.51 2
-13 -4 -3 46.09 64.27 2
-13 -5 5 -4.11 63.10 2
-13 -5 4 39.14 64.68 2
-13 -5 3 47.25 57.30 2
-13 -5 2 42.47 60.85 2
-13 -5 1 26.87 59.32 2
-13 -5 0 51.37 66.74 2
-13 -5 -1 53.85 67.21 2
-13 -5 -2 10.25 63.08 2
-13 -5 -3 23.05 50.17 2
-13 -5 -4 56.82 64.66 2
-13 -6 5 44.76 54.89 2
-13 -6 4 44.35 49.46 2
-13 -6 3 59.62 57.63 2
-13 -6 2 3.25 68.04 2
-13 -6 1 17.75 49.85 2
-13 -6 0 27.64 66.21 2
-13 -6 -1 107.72 69.27 2
-13 -6 -2 30.01 66.98 2
-13 -6 -3 50.58 54.34 2
-13 -6 -4 39.13 64.93 2
-13 -6 -5 41.41 47.46 2
-13 -7 4 62.08 67.66 2
-13 -7 3 153.41 68.18 2
-13 -7 2 66.35 56.51 2
-13 -7 1 152.39 66.90 2
-13 -7 0 -5.58 52.14 2
-13 -7 -1 2.86 60.54 2
-13 -7 -2 -20.15 60.40 2
-13 -7 -3 5.37 50.22 2
-13 -7 -4 24.21 65.08 2
-13 -7 -5 -12.06 51.57 2
13 8 -5 -0.66 31.86 6
13 8 -4 -4.20 36.64 6
13 8 -3 -32.23 39.88 6
-13 -8 2 97.60 66.32 2
-13 -8 1 57.69 53.93 2
-13 -8 0 84.76 65.66 2
-13 -8 -1 72.81 58.16 2
-13 -8 -2 46.42 54.05 2
-13 -8 -3 96.11 59.87 2
-13 -8 -4 86.90 65.95 2
13 9 -3 11.02 37.64 6
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 9782
_shelx_res_file
;
TITL gord23 in P-1 #2
i.res
created by SHELXL-2016/6 at 15:28:50 on 02-Jul-2026
CELL 0.71073 9.2429 11.1785 13.8791 73.461 87.231 67.95
ZERR 4 0.0006 0.0008 0.0011 0.007 0.006 0.006
LATT 1
SFAC C H N
UNIT 56 60 12
EQIV $1 2-X,1-Y,2-Z
EQIV $2 2-X,1-Y,1-Z
SIMU 0.02 0.02 2.4 C12A C13A C14A
DELU 0.005 0.005
DFIX 1.5 0.002 C9A C10C
DFIX 1.47 0.002 N2A C9C
DFIX 1.47 0.002 N2A C9A
DFIX 1.51 0.002 C9A C10A
DFIX 1.51 0.002 C9C C10C
DFIX 1.34 0.002 C10A C11A
DFIX 1.34 0.002 C10C C11C
EADP C9A C9C
EADP C10C C10A
EADP C11A C11C
DFIX 1.51 0.002 C12A C13A
DFIX 1.51 0.002 C12A C13C
DFIX 1.34 0.002 C13A C14A
DFIX 1.34 0.002 C13C C14C
EADP C13C C13A
EADP C14A C14C
DFIX 1.51 0.002 C9B C10B
DFIX 1.34 0.002 C10B C11B
DFIX 1.51 0.002 C12B C13B
DFIX 1.34 0.002 C13B C14B
L.S. 155
PLAN 9
SIZE 0.27 0.23 0.12
TEMP 20(2)
HTAB N3A N2B_$1
HTAB N3B N2A_$2
HTAB C10A C6B_$2
CONF
MORE -1
BOND $H
fmap 2
acta
OMIT -2 50
REM
REM
REM
WGHT 0.112500 0.009200
FVAR 2.87813 0.37238 0.75460
C1A 1 0.869045 0.266769 0.873768 11.00000 0.04846 0.07024 =
0.03898 -0.01788 0.00543 -0.01872
C2A 1 1.022980 0.163899 0.921436 11.00000 0.04614 0.05848 =
0.04419 -0.01618 0.00686 -0.01871
C3A 1 1.146916 0.075749 0.886815 11.00000 0.05918 0.07383 =
0.05879 -0.02653 0.01236 -0.01582
AFIX 43
H3A 2 1.145361 0.072323 0.820719 11.00000 -1.20000
AFIX 0
C4A 1 1.274427 -0.007929 0.954163 11.00000 0.05561 0.07518 =
0.08124 -0.02514 0.01074 -0.00586
AFIX 43
H4A 2 1.360437 -0.067994 0.932451 11.00000 -1.20000
AFIX 0
C5A 1 1.277125 -0.004495 1.052039 11.00000 0.05513 0.08197 =
0.06799 -0.00846 -0.00639 -0.00900
AFIX 43
H5A 2 1.364199 -0.062658 1.095489 11.00000 -1.20000
AFIX 0
C6A 1 1.152578 0.083965 1.086960 11.00000 0.05879 0.07048 =
0.04987 -0.01174 -0.00279 -0.01872
AFIX 43
H6A 2 1.154191 0.086941 1.153171 11.00000 -1.20000
AFIX 0
C7A 1 1.026044 0.167524 1.020356 11.00000 0.04870 0.05859 =
0.04345 -0.01395 0.00493 -0.02237
C8A 1 0.873539 0.270963 1.029209 11.00000 0.05209 0.06008 =
0.03828 -0.01510 0.00529 -0.02107
PART 1
C9A 1 0.670417 0.408967 0.754547 21.00000 0.05265 0.16353 =
0.04541 -0.04019 -0.00006 -0.00856
AFIX 23
H9AA 2 0.673228 0.485475 0.773083 21.00000 -1.20000
H9AB 2 0.592084 0.380871 0.792578 21.00000 -1.20000
AFIX 0
PART 2
C9C 1 0.665379 0.398256 0.746529 -21.00000 0.05265 0.16353 =
0.04541 -0.04019 -0.00006 -0.00856
AFIX 23
H9CA 2 0.626343 0.445630 0.796838 -21.00000 -1.20000
H9CB 2 0.597534 0.351483 0.741757 -21.00000 -1.20000
AFIX 0
PART 1
C10A 1 0.624906 0.451061 0.643521 21.00000 0.06827 0.07626 =
0.08208 -0.03326 -0.01115 -0.01675
AFIX 43
H10A 2 0.639887 0.390099 0.606722 21.00000 -1.20000
AFIX 0
PART 2
C10C 1 0.655348 0.500253 0.646355 -21.00000 0.06827 0.07626 =
0.08208 -0.03326 -0.01115 -0.01675
AFIX 43
H10C 2 0.738293 0.527024 0.625014 -21.00000 -1.20000
AFIX 0
PART 1
C11A 1 0.560844 0.584799 0.603211 21.00000 0.13261 0.09249 =
0.10700 -0.00672 -0.04751 -0.02769
AFIX 93
H11A 2 0.548420 0.641511 0.643312 21.00000 -1.20000
H11B 2 0.528735 0.621055 0.535089 21.00000 -1.20000
AFIX 0
PART 2
C11C 1 0.521410 0.550374 0.589665 -21.00000 0.13261 0.09249 =
0.10700 -0.00672 -0.04751 -0.02769
AFIX 93
H11C 2 0.440144 0.521993 0.612675 -21.00000 -1.20000
H11D 2 0.509519 0.613615 0.527226 -21.00000 -1.20000
AFIX 0
PART 0
C12A 1 0.683222 0.407689 1.119457 11.00000 0.07000 0.07674 =
0.05762 -0.02600 0.02216 -0.01688
PART 3
AFIX 23
H12A 2 0.657782 0.388953 1.189409 31.00000 -1.20000
H12B 2 0.604924 0.397485 1.081890 31.00000 -1.20000
AFIX 23
PART 4
H12C 2 0.640908 0.385769 1.184547 -31.00000 -1.20000
H12D 2 0.607482 0.423377 1.066716 -31.00000 -1.20000
AFIX 0
PART 3
C13A 1 0.663704 0.553560 1.083567 31.00000 0.08130 0.07512 =
0.07439 -0.01675 0.00522 -0.01264
AFIX 43
H13A 2 0.563932 0.620544 1.073333 31.00000 -1.20000
AFIX 0
PART 4
C13C 1 0.730473 0.526957 1.104614 -31.00000 0.08130 0.07512 =
0.07439 -0.01675 0.00522 -0.01264
AFIX 43
H13C 2 0.828097 0.501112 1.136619 -31.00000 -1.20000
AFIX 0
PART 3
C14A 1 0.787993 0.587453 1.066366 31.00000 0.10284 0.08062 =
0.11143 -0.01071 0.00234 -0.03404
AFIX 93
H14A 2 0.887964 0.520776 1.076508 31.00000 -1.20000
H14B 2 0.774928 0.677829 1.044197 31.00000 -1.20000
AFIX 0
PART 4
C14C 1 0.670798 0.659546 1.058167 -31.00000 0.10284 0.08062 =
0.11143 -0.01071 0.00234 -0.03404
AFIX 93
H14C 2 0.573313 0.698698 1.023136 -31.00000 -1.20000
H14D 2 0.726838 0.712478 1.060940 -31.00000 -1.20000
AFIX 0
PART 0
N1A 3 0.783631 0.326118 0.945082 11.00000 0.05048 0.07100 =
0.03997 -0.01873 0.00467 -0.01226
N2A 3 0.824397 0.297642 0.780951 11.00000 0.05338 0.10105 =
0.04389 -0.02611 0.00348 -0.01367
N3A 3 0.830832 0.304528 1.113423 11.00000 0.06152 0.07626 =
0.03995 -0.02106 0.00530 -0.01983
AFIX 43
H3AA 2 0.893866 0.262979 1.166402 11.00000 -1.20000
AFIX 0
C1B 1 0.992100 0.752681 0.629427 11.00000 0.04617 0.05199 =
0.04515 -0.01459 0.00132 -0.01057
C2B 1 1.103412 0.815189 0.581410 11.00000 0.04083 0.05179 =
0.05059 -0.01448 -0.00006 -0.00873
C3B 1 1.187085 0.875933 0.615551 11.00000 0.05535 0.06731 =
0.07044 -0.02506 -0.00004 -0.01955
AFIX 43
H3B 2 1.182357 0.881374 0.681332 11.00000 -1.20000
AFIX 0
C4B 1 1.277985 0.928295 0.548653 11.00000 0.05208 0.06793 =
0.10213 -0.02564 0.00170 -0.02133
AFIX 43
H4B 2 1.335851 0.969657 0.569866 11.00000 -1.20000
AFIX 0
C5B 1 1.285258 0.920919 0.451395 11.00000 0.05226 0.07289 =
0.09169 -0.00512 0.01347 -0.02054
AFIX 43
H5B 2 1.348551 0.956736 0.408388 11.00000 -1.20000
AFIX 0
C6B 1 1.200332 0.861250 0.415848 11.00000 0.05073 0.07216 =
0.06046 -0.01205 0.01136 -0.01396
AFIX 43
H6B 2 1.203870 0.857206 0.349727 11.00000 -1.20000
AFIX 0
C7B 1 1.109869 0.807912 0.483812 11.00000 0.03833 0.05345 =
0.05005 -0.01131 0.00156 -0.00535
C8B 1 1.002462 0.741561 0.475084 11.00000 0.04258 0.05512 =
0.04300 -0.01610 0.00116 -0.00597
C9B 1 0.849020 0.672544 0.757847 11.00000 0.07294 0.08451 =
0.04748 -0.01137 0.00818 -0.03139
PART 5
AFIX 23
H9BA 2 0.860705 0.640276 0.830822 11.00000 -1.20000
H9BB 2 0.873532 0.595217 0.732486 11.00000 -1.20000
AFIX 0
C10B 1 0.682749 0.766397 0.725256 11.00000 0.07520 0.09452 =
0.06400 -0.01593 0.00555 -0.04066
AFIX 43
H10B 2 0.655007 0.799253 0.656490 11.00000 -1.20000
AFIX 0
C11B 1 0.572329 0.806170 0.786662 11.00000 0.08223 0.14270 =
0.08329 -0.04075 0.01837 -0.03417
AFIX 93
H11E 2 0.595419 0.775551 0.855943 11.00000 -1.20000
H11F 2 0.471758 0.864697 0.760468 11.00000 -1.20000
AFIX 0
PART 0
C12B 1 0.870496 0.650012 0.384154 11.00000 0.08055 0.07834 =
0.06994 -0.03799 0.00033 -0.02401
PART 7
AFIX 23
H12E 2 0.880430 0.579368 0.446271 11.00000 -1.20000
H12F 2 0.898313 0.608766 0.329684 11.00000 -1.20000
AFIX 0
C13B 1 0.704464 0.749474 0.365113 11.00000 0.07545 0.10257 =
0.08521 -0.03306 0.00808 -0.03949
AFIX 43
H13B 2 0.663717 0.791652 0.414733 11.00000 -1.20000
AFIX 0
C14B 1 0.610594 0.783062 0.285156 11.00000 0.09251 0.17903 =
0.09656 -0.03035 -0.00698 -0.04692
AFIX 93
H14E 2 0.645866 0.743682 0.233435 11.00000 -1.20000
H14F 2 0.509075 0.846147 0.280447 11.00000 -1.20000
AFIX 0
PART 0
N1B 3 0.933965 0.710634 0.558957 11.00000 0.05241 0.05975 =
0.04389 -0.01821 0.00363 -0.01808
N2B 3 0.958765 0.738591 0.721196 11.00000 0.05674 0.08093 =
0.04043 -0.01825 0.00394 -0.02282
N3B 3 0.976664 0.716211 0.391508 11.00000 0.05723 0.08134 =
0.04745 -0.02521 0.00557 -0.01939
AFIX 43
H3BA 2 1.024627 0.739824 0.339276 11.00000 -1.20000
AFIX 0
HKLF 4
REM gord23 in P-1 #2
REM R1 = 0.0585 for 2711 Fo > 4sig(Fo) and 0.0954 for all 4463 data
REM 324 parameters refined using 118 restraints
END
WGHT 0.1125 0.0092
REM Highest difference peak 0.315, deepest hole -0.246, 1-sigma level 0.037
Q1 1 0.7573 0.7048 0.3112 11.00000 0.05 0.32
Q2 1 0.6224 0.4897 0.7156 11.00000 0.05 0.27
Q3 1 0.7492 0.5768 1.0660 11.00000 0.05 0.26
Q4 1 0.5996 0.7754 0.7671 11.00000 0.05 0.25
Q5 1 0.8488 0.2080 0.7937 11.00000 0.05 0.23
Q6 1 0.6966 0.7740 0.7908 11.00000 0.05 0.20
Q7 1 0.6555 0.8513 0.3115 11.00000 0.05 0.19
Q8 1 0.6498 0.3189 0.7450 11.00000 0.05 0.19
Q9 1 0.6478 0.4946 0.7892 11.00000 0.05 0.17
;
_shelx_res_checksum 28781
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C C1A 0.8690(3) 0.2668(3) 0.87377(17) 0.0533(6) Uani d 1 . .
C C2A 1.0230(3) 0.1639(3) 0.92144(17) 0.0498(6) Uani d 1 . .
C C3A 1.1469(3) 0.0757(3) 0.8868(2) 0.0654(7) Uani d 1 . .
H H3A 1.145361 0.072323 0.820719 0.078 Uiso calc 1 . .
C C4A 1.2744(3) -0.0079(3) 0.9542(2) 0.0761(8) Uani d 1 . .
H H4A 1.360437 -0.067995 0.932452 0.091 Uiso calc 1 . .
C C5A 1.2771(3) -0.0045(3) 1.0520(2) 0.0761(8) Uani d 1 . .
H H5A 1.364199 -0.062658 1.095489 0.091 Uiso calc 1 . .
C C6A 1.1526(3) 0.0840(3) 1.08696(19) 0.0625(7) Uani d 1 . .
H H6A 1.154191 0.086940 1.153171 0.075 Uiso calc 1 . .
C C7A 1.0260(3) 0.1675(2) 1.02036(16) 0.0498(6) Uani d 1 . .
C C8A 0.8735(3) 0.2710(3) 1.02921(16) 0.0501(6) Uani d 1 . .
C C9A 0.6704(11) 0.4090(15) 0.7545(8) 0.0947(15) Uani d 0.372(7) A 1
H H9AA 0.673228 0.485475 0.773082 0.114 Uiso calc 0.372(7) A 1
H H9AB 0.592084 0.380871 0.792578 0.114 Uiso calc 0.372(7) A 1
C C9C 0.6654(5) 0.3983(8) 0.7465(6) 0.0947(15) Uani d 0.628(7) A 2
H H9CA 0.626343 0.445630 0.796838 0.114 Uiso calc 0.628(7) A 2
H H9CB 0.597534 0.351483 0.741757 0.114 Uiso calc 0.628(7) A 2
C C10A 0.6249(14) 0.4511(9) 0.6435(8) 0.0758(15) Uani d 0.372(7) A 1
H H10A 0.639887 0.390099 0.606722 0.091 Uiso calc 0.372(7) A 1
C C10C 0.6553(7) 0.5003(8) 0.6464(4) 0.0758(15) Uani d 0.628(7) A 2
H H10C 0.738294 0.527023 0.625014 0.091 Uiso calc 0.628(7) A 2
C C11A 0.561(2) 0.5848(9) 0.6032(16) 0.118(2) Uani d 0.372(7) A 1
H H11A 0.548419 0.641511 0.643313 0.142 Uiso calc 0.372(7) A 1
H H11B 0.528734 0.621055 0.535090 0.142 Uiso calc 0.372(7) A 1
C C11C 0.5214(10) 0.5504(9) 0.5897(8) 0.118(2) Uani d 0.628(7) A 2
H H11C 0.440144 0.521994 0.612675 0.142 Uiso calc 0.628(7) A 2
H H11D 0.509519 0.613615 0.527226 0.142 Uiso calc 0.628(7) A 2
C C12A 0.6832(3) 0.4077(3) 1.1195(2) 0.0706(8) Uani d 1 . .
H H12A 0.657782 0.388953 1.189409 0.085 Uiso calc 0.755(5) B 3
H H12B 0.604924 0.397485 1.081890 0.085 Uiso calc 0.755(5) B 3
H H12C 0.640908 0.385769 1.184547 0.085 Uiso calc 0.245(5) B 4
H H12D 0.607482 0.423377 1.066716 0.085 Uiso calc 0.245(5) B 4
C C13A 0.6637(5) 0.5536(3) 1.0836(4) 0.0832(13) Uani d 0.755(5) B 3
H H13A 0.563932 0.620544 1.073333 0.100 Uiso calc 0.755(5) B 3
C C13C 0.7305(18) 0.5270(9) 1.1046(15) 0.0832(13) Uani d 0.245(5) B 4
H H13C 0.828096 0.501113 1.136619 0.100 Uiso calc 0.245(5) B 4
C C14A 0.7880(6) 0.5875(6) 1.0664(4) 0.1021(16) Uani d 0.755(5) B 3
H H14A 0.887964 0.520776 1.076508 0.123 Uiso calc 0.755(5) B 3
H H14B 0.774927 0.677829 1.044197 0.123 Uiso calc 0.755(5) B 3
C C14C 0.671(2) 0.6595(10) 1.0582(12) 0.1021(16) Uani d 0.245(5) B 4
H H14C 0.573313 0.698699 1.023136 0.123 Uiso calc 0.245(5) B 4
H H14D 0.726839 0.712478 1.060940 0.123 Uiso calc 0.245(5) B 4
N N1A 0.7836(2) 0.3261(2) 0.94508(13) 0.0565(6) Uani d 1 . .
N N2A 0.8244(2) 0.2976(2) 0.78095(15) 0.0697(7) Uani d 1 . .
N N3A 0.8308(2) 0.3045(2) 1.11342(14) 0.0602(6) Uani d 1 . .
H H3AA 0.893866 0.262979 1.166402 0.072 Uiso calc 1 . .
C C1B 0.9921(3) 0.7527(2) 0.62943(17) 0.0500(6) Uani d 1 . .
C C2B 1.1034(3) 0.8152(2) 0.58141(17) 0.0504(6) Uani d 1 . .
C C3B 1.1871(3) 0.8759(3) 0.6156(2) 0.0641(7) Uani d 1 . .
H H3B 1.182357 0.881374 0.681332 0.077 Uiso calc 1 . .
C C4B 1.2780(3) 0.9283(3) 0.5487(2) 0.0741(8) Uani d 1 . .
H H4B 1.335851 0.969657 0.569866 0.089 Uiso calc 1 . .
C C5B 1.2853(3) 0.9209(3) 0.4514(2) 0.0777(9) Uani d 1 . .
H H5B 1.348551 0.956736 0.408388 0.093 Uiso calc 1 . .
C C6B 1.2003(3) 0.8612(3) 0.4158(2) 0.0658(7) Uani d 1 . .
H H6B 1.203870 0.857206 0.349727 0.079 Uiso calc 1 . .
C C7B 1.1099(3) 0.8079(2) 0.48381(17) 0.0517(6) Uani d 1 . .
C C8B 1.0025(3) 0.7416(2) 0.47508(16) 0.0502(6) Uani d 1 . .
C C9B 0.8490(3) 0.6725(3) 0.75785(19) 0.0697(8) Uani d 1 . .
H H9BA 0.860705 0.640276 0.830822 0.084 Uiso calc 1 C 5
H H9BB 0.873532 0.595217 0.732486 0.084 Uiso calc 1 C 5
C C10B 0.6827(3) 0.7664(3) 0.7253(2) 0.0769(9) Uani d 1 D 5
H H10B 0.655008 0.799253 0.656490 0.092 Uiso calc 1 D 5
C C11B 0.5723(4) 0.8062(4) 0.7867(2) 0.1039(12) Uani d 1 D 5
H H11E 0.595419 0.775551 0.855943 0.125 Uiso calc 1 D 5
H H11F 0.471758 0.864697 0.760468 0.125 Uiso calc 1 D 5
C C12B 0.8705(3) 0.6500(3) 0.3842(2) 0.0742(8) Uani d 1 . .
H H12E 0.880430 0.579368 0.446271 0.089 Uiso calc 1 E 7
H H12F 0.898313 0.608766 0.329684 0.089 Uiso calc 1 E 7
C C13B 0.7045(3) 0.7495(3) 0.3651(2) 0.0847(9) Uani d 1 F 7
H H13B 0.663717 0.791653 0.414733 0.102 Uiso calc 1 F 7
C C14B 0.6106(5) 0.7831(5) 0.2852(2) 0.1256(16) Uani d 1 F 7
H H14E 0.645866 0.743682 0.233435 0.151 Uiso calc 1 F 7
H H14F 0.509075 0.846147 0.280447 0.151 Uiso calc 1 F 7
N N1B 0.9340(2) 0.7106(2) 0.55896(14) 0.0522(5) Uani d 1 . .
N N2B 0.9588(2) 0.7386(2) 0.72120(14) 0.0602(6) Uani d 1 . .
N N3B 0.9767(2) 0.7162(2) 0.39151(15) 0.0627(6) Uani d 1 . .
H H3BA 1.024627 0.739824 0.339276 0.075 Uiso calc 1 . .
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
C1A 0.0485(13) 0.0702(17) 0.0390(12) -0.0187(12) 0.0054(9) -0.0179(11)
C2A 0.0461(13) 0.0585(15) 0.0442(12) -0.0187(11) 0.0069(9) -0.0162(10)
C3A 0.0592(16) 0.0738(19) 0.0588(15) -0.0158(14) 0.0124(12) -0.0265(13)
C4A 0.0556(16) 0.075(2) 0.0812(19) -0.0059(15) 0.0107(13) -0.0251(15)
C5A 0.0551(16) 0.082(2) 0.0680(17) -0.0090(15) -0.0064(13) -0.0085(15)
C6A 0.0588(15) 0.0705(18) 0.0499(14) -0.0187(14) -0.0028(11) -0.0117(12)
C7A 0.0487(13) 0.0586(15) 0.0434(12) -0.0224(12) 0.0049(9) -0.0139(10)
C8A 0.0521(13) 0.0601(15) 0.0383(12) -0.0211(12) 0.0053(10) -0.0151(10)
C9A 0.0527(16) 0.164(4) 0.0454(17) -0.0086(19) -0.0001(12) -0.0402(18)
C9C 0.0527(16) 0.164(4) 0.0454(17) -0.0086(19) -0.0001(12) -0.0402(18)
C10A 0.068(3) 0.076(4) 0.082(2) -0.017(3) -0.011(2) -0.033(3)
C10C 0.068(3) 0.076(4) 0.082(2) -0.017(3) -0.011(2) -0.033(3)
C11A 0.133(6) 0.092(4) 0.107(4) -0.028(4) -0.048(3) -0.007(4)
C11C 0.133(6) 0.092(4) 0.107(4) -0.028(4) -0.048(3) -0.007(4)
C12A 0.0700(18) 0.0767(18) 0.0576(16) -0.0169(15) 0.0222(13) -0.0260(14)
C13A 0.081(4) 0.075(2) 0.074(3) -0.013(2) 0.005(3) -0.017(2)
C13C 0.081(4) 0.075(2) 0.074(3) -0.013(2) 0.005(3) -0.017(2)
C14A 0.103(4) 0.081(3) 0.111(3) -0.034(3) 0.002(3) -0.011(3)
C14C 0.103(4) 0.081(3) 0.111(3) -0.034(3) 0.002(3) -0.011(3)
N1A 0.0505(11) 0.0710(14) 0.0400(11) -0.0123(11) 0.0047(8) -0.0187(10)
N2A 0.0534(12) 0.1011(18) 0.0439(12) -0.0137(12) 0.0035(9) -0.0261(11)
N3A 0.0615(13) 0.0763(15) 0.0399(11) -0.0198(12) 0.0053(9) -0.0211(10)
C1B 0.0462(13) 0.0520(14) 0.0451(12) -0.0106(11) 0.0013(10) -0.0146(10)
C2B 0.0408(13) 0.0518(15) 0.0506(13) -0.0087(11) -0.0001(10) -0.0145(11)
C3B 0.0553(16) 0.0673(18) 0.0704(17) -0.0195(14) 0.0000(12) -0.0251(14)
C4B 0.0521(16) 0.0679(19) 0.102(2) -0.0213(15) 0.0017(15) -0.0256(17)
C5B 0.0523(16) 0.073(2) 0.092(2) -0.0205(15) 0.0135(14) -0.0051(16)
C6B 0.0507(15) 0.0722(19) 0.0605(15) -0.0140(14) 0.0114(12) -0.0120(13)
C7B 0.0383(12) 0.0535(15) 0.0501(13) -0.0054(11) 0.0016(9) -0.0113(11)
C8B 0.0426(13) 0.0551(15) 0.0430(12) -0.0060(11) 0.0012(10) -0.0161(11)
C9B 0.0729(17) 0.085(2) 0.0475(14) -0.0314(16) 0.0082(12) -0.0114(13)
C10B 0.0752(18) 0.095(2) 0.0640(17) -0.0407(18) 0.0056(14) -0.0159(15)
C11B 0.082(2) 0.143(4) 0.083(2) -0.034(2) 0.0184(18) -0.041(2)
C12B 0.0806(19) 0.078(2) 0.0699(18) -0.0240(16) 0.0003(14) -0.0380(15)
C13B 0.0755(19) 0.103(3) 0.085(2) -0.0395(19) 0.0081(16) -0.0331(19)
C14B 0.093(3) 0.179(5) 0.097(3) -0.047(3) -0.007(2) -0.030(3)
N1B 0.0524(12) 0.0598(13) 0.0439(10) -0.0181(10) 0.0036(8) -0.0182(9)
N2B 0.0567(13) 0.0809(16) 0.0404(11) -0.0228(12) 0.0039(9) -0.0183(10)
N3B 0.0572(13) 0.0813(16) 0.0474(12) -0.0194(12) 0.0056(9) -0.0252(11)
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'
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
N1A C1A C2A . . 109.48(19) ?
N2A C1A C2A . . 124.8(2) ?
N2A C1A N1A . . 125.7(2) ?
C3A C2A C1A . . 133.3(2) ?
C3A C2A C7A . . 120.8(2) ?
C7A C2A C1A . . 105.9(2) ?
C2A C3A H3A . . 121.3 ?
C2A C3A C4A . . 117.4(3) ?
C4A C3A H3A . . 121.3 ?
C3A C4A H4A . . 119.1 ?
C5A C4A C3A . . 121.7(3) ?
C5A C4A H4A . . 119.1 ?
C4A C5A H5A . . 119.5 ?
C4A C5A C6A . . 121.0(3) ?
C6A C5A H5A . . 119.5 ?
C5A C6A H6A . . 121.2 ?
C7A C6A C5A . . 117.6(3) ?
C7A C6A H6A . . 121.2 ?
C2A C7A C8A . . 104.9(2) ?
C6A C7A C2A . . 121.5(2) ?
C6A C7A C8A . . 133.6(2) ?
N1A C8A C7A . . 113.2(2) ?
N1A C8A N3A . . 123.3(2) ?
N3A C8A C7A . . 123.5(2) ?
H9AA C9A H9AB . . 108.0 ?
C10A C9A H9AA . . 109.3 ?
C10A C9A H9AB . . 109.3 ?
N2A C9A H9AA . . 109.3 ?
N2A C9A H9AB . . 109.3 ?
N2A C9A C10A . . 111.6(6) ?
H9CA C9C H9CB . . 107.6 ?
C10C C9C H9CA . . 108.7 ?
C10C C9C H9CB . . 108.7 ?
N2A C9C H9CA . . 108.7 ?
N2A C9C H9CB . . 108.7 ?
N2A C9C C10C . . 114.3(5) ?
C9A C10A H10A . . 123.3 ?
C11A C10A C9A . . 113.3(14) ?
C11A C10A H10A . . 123.3 ?
C9C C10C H10C . . 121.6 ?
C11C C10C C9C . . 116.8(7) ?
C11C C10C H10C . . 121.6 ?
C10A C11A H11A . . 120.0 ?
C10A C11A H11B . . 120.0 ?
H11A C11A H11B . . 120.0 ?
C10C C11C H11C . . 120.0 ?
C10C C11C H11D . . 120.0 ?
H11C C11C H11D . . 120.0 ?
H12A C12A H12B . . 106.9 ?
H12C C12A H12D . . 109.4 ?
C13A C12A H12A . . 107.3 ?
C13A C12A H12B . . 107.3 ?
C13C C12A H12C . . 111.6 ?
C13C C12A H12D . . 111.6 ?
N3A C12A H12A . . 107.3 ?
N3A C12A H12B . . 107.3 ?
N3A C12A H12C . . 111.6 ?
N3A C12A H12D . . 111.6 ?
N3A C12A C13A . . 120.0(3) ?
N3A C12A C13C . . 100.9(7) ?
C12A C13A H13A . . 119.7 ?
C14A C13A C12A . . 120.5(4) ?
C14A C13A H13A . . 119.7 ?
C12A C13C H13C . . 111.2 ?
C14C C13C C12A . . 137.6(13) ?
C14C C13C H13C . . 111.2 ?
C13A C14A H14A . . 120.0 ?
C13A C14A H14B . . 120.0 ?
H14A C14A H14B . . 120.0 ?
C13C C14C H14C . . 120.0 ?
C13C C14C H14D . . 120.0 ?
H14C C14C H14D . . 120.0 ?
C8A N1A C1A . . 106.5(2) ?
C1A N2A C9A . . 112.3(5) ?
C1A N2A C9C . . 118.0(4) ?
C8A N3A C12A . . 122.4(2) ?
C8A N3A H3AA . . 118.8 ?
C12A N3A H3AA . . 118.8 ?
N1B C1B C2B . . 109.3(2) ?
N2B C1B C2B . . 124.1(2) ?
N2B C1B N1B . . 126.5(2) ?
C3B C2B C1B . . 132.6(2) ?
C7B C2B C1B . . 106.2(2) ?
C7B C2B C3B . . 121.2(2) ?
C2B C3B H3B . . 121.2 ?
C4B C3B C2B . . 117.5(3) ?
C4B C3B H3B . . 121.2 ?
C3B C4B H4B . . 119.2 ?
C5B C4B C3B . . 121.6(3) ?
C5B C4B H4B . . 119.2 ?
C4B C5B H5B . . 119.3 ?
C4B C5B C6B . . 121.5(3) ?
C6B C5B H5B . . 119.3 ?
C5B C6B H6B . . 121.7 ?
C7B C6B C5B . . 116.7(3) ?
C7B C6B H6B . . 121.7 ?
C2B C7B C6B . . 121.6(2) ?
C2B C7B C8B . . 105.2(2) ?
C6B C7B C8B . . 133.1(2) ?
N1B C8B C7B . . 113.1(2) ?
N1B C8B N3B . . 123.4(2) ?
N3B C8B C7B . . 123.4(2) ?
H9BA C9B H9BB . . 107.9 ?
C10B C9B H9BA . . 109.3 ?
C10B C9B H9BB . . 109.3 ?
N2B C9B H9BA . . 109.3 ?
N2B C9B H9BB . . 109.3 ?
N2B C9B C10B . . 111.7(2) ?
C9B C10B H10B . . 117.4 ?
C11B C10B C9B . . 125.2(3) ?
C11B C10B H10B . . 117.4 ?
C10B C11B H11E . . 120.0 ?
C10B C11B H11F . . 120.0 ?
H11E C11B H11F . . 120.0 ?
H12E C12B H12F . . 108.1 ?
C13B C12B H12E . . 109.5 ?
C13B C12B H12F . . 109.5 ?
N3B C12B H12E . . 109.5 ?
N3B C12B H12F . . 109.5 ?
N3B C12B C13B . . 110.7(2) ?
C12B C13B H13B . . 116.7 ?
C14B C13B C12B . . 126.5(3) ?
C14B C13B H13B . . 116.7 ?
C13B C14B H14E . . 120.0 ?
C13B C14B H14F . . 120.0 ?
H14E C14B H14F . . 120.0 ?
C8B N1B C1B . . 106.1(2) ?
C1B N2B C9B . . 117.6(2) ?
C8B N3B C12B . . 122.8(2) ?
C8B N3B H3BA . . 118.6 ?
C12B N3B H3BA . . 118.6 ?
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
C1A C2A . 1.488(3) ?
C1A N1A . 1.396(3) ?
C1A N2A . 1.281(3) ?
C2A C3A . 1.372(4) ?
C2A C7A . 1.387(3) ?
C3A H3A . 0.9300 ?
C3A C4A . 1.385(4) ?
C4A H4A . 0.9300 ?
C4A C5A . 1.372(4) ?
C5A H5A . 0.9300 ?
C5A C6A . 1.379(4) ?
C6A H6A . 0.9300 ?
C6A C7A . 1.374(3) ?
C7A C8A . 1.476(4) ?
C8A N1A . 1.317(3) ?
C8A N3A . 1.325(3) ?
C9A H9AA . 0.9700 ?
C9A H9AB . 0.9700 ?
C9A C10A . 1.508(2) ?
C9A N2A . 1.473(2) ?
C9C H9CA . 0.9700 ?
C9C H9CB . 0.9700 ?
C9C C10C . 1.507(2) ?
C9C N2A . 1.475(2) ?
C10A H10A . 0.9300 ?
C10A C11A . 1.338(2) ?
C10C H10C . 0.9300 ?
C10C C11C . 1.337(2) ?
C11A H11A . 0.9300 ?
C11A H11B . 0.9300 ?
C11C H11C . 0.9300 ?
C11C H11D . 0.9300 ?
C12A H12A . 0.9700 ?
C12A H12B . 0.9700 ?
C12A H12C . 0.9700 ?
C12A H12D . 0.9700 ?
C12A C13A . 1.505(2) ?
C12A C13C . 1.511(2) ?
C12A N3A . 1.436(3) ?
C13A H13A . 0.9300 ?
C13A C14A . 1.330(2) ?
C13C H13C . 0.9300 ?
C13C C14C . 1.339(2) ?
C14A H14A . 0.9300 ?
C14A H14B . 0.9300 ?
C14C H14C . 0.9300 ?
C14C H14D . 0.9300 ?
N3A H3AA . 0.8600 ?
C1B C2B . 1.483(3) ?
C1B N1B . 1.403(3) ?
C1B N2B . 1.275(3) ?
C2B C3B . 1.377(4) ?
C2B C7B . 1.377(3) ?
C3B H3B . 0.9300 ?
C3B C4B . 1.377(4) ?
C4B H4B . 0.9300 ?
C4B C5B . 1.373(4) ?
C5B H5B . 0.9300 ?
C5B C6B . 1.386(4) ?
C6B H6B . 0.9300 ?
C6B C7B . 1.386(3) ?
C7B C8B . 1.472(3) ?
C8B N1B . 1.319(3) ?
C8B N3B . 1.322(3) ?
C9B H9BA . 0.9700 ?
C9B H9BB . 0.9700 ?
C9B C10B . 1.5012(19) ?
C9B N2B . 1.460(3) ?
C10B H10B . 0.9300 ?
C10B C11B . 1.3254(19) ?
C11B H11E . 0.9300 ?
C11B H11F . 0.9300 ?
C12B H12E . 0.9700 ?
C12B H12F . 0.9700 ?
C12B C13B . 1.5006(19) ?
C12B N3B . 1.456(3) ?
C13B H13B . 0.9300 ?
C13B C14B . 1.3178(19) ?
C14B H14E . 0.9300 ?
C14B H14F . 0.9300 ?
N3B H3BA . 0.8600 ?
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
C10A H10A C6B 2_766 0.93 2.74 3.571(12) 149.0
N3A H3AA N2B 2_767 0.86 2.11 2.895(3) 151.1
N3B H3BA N2A 2_766 0.86 2.15 2.951(3) 153.8
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
C1A C2A C3A C4A . . . . -179.8(3) ?
C1A C2A C7A C6A . . . . 179.7(2) ?
C1A C2A C7A C8A . . . . 0.7(2) ?
C2A C1A N1A C8A . . . . 1.6(3) ?
C2A C1A N2A C9A . . . . -176.4(9) ?
C2A C1A N2A C9C . . . . 177.6(5) ?
C2A C3A C4A C5A . . . . 0.6(4) ?
C2A C7A C8A N1A . . . . 0.3(3) ?
C2A C7A C8A N3A . . . . 179.9(2) ?
C3A C2A C7A C6A . . . . 0.2(4) ?
C3A C2A C7A C8A . . . . -178.8(2) ?
C3A C4A C5A C6A . . . . -0.6(5) ?
C4A C5A C6A C7A . . . . 0.4(4) ?
C5A C6A C7A C2A . . . . -0.2(4) ?
C5A C6A C7A C8A . . . . 178.6(3) ?
C6A C7A C8A N1A . . . . -178.6(2) ?
C6A C7A C8A N3A . . . . 1.1(4) ?
C7A C2A C3A C4A . . . . -0.5(4) ?
C7A C8A N1A C1A . . . . -1.2(3) ?
C7A C8A N3A C12A . . . . 178.5(2) ?
C10A C9A N2A C1A . . . . 175.7(11) ?
C10C C9C N2A C1A . . . . 137.2(6) ?
C13A C12A N3A C8A . . . . -81.7(4) ?
C13C C12A N3A C8A . . . . -96.9(8) ?
N1A C1A C2A C3A . . . . 178.0(3) ?
N1A C1A C2A C7A . . . . -1.4(3) ?
N1A C1A N2A C9A . . . . 1.8(9) ?
N1A C1A N2A C9C . . . . -4.2(6) ?
N1A C8A N3A C12A . . . . -1.9(4) ?
N2A C1A C2A C3A . . . . -3.6(5) ?
N2A C1A C2A C7A . . . . 177.0(2) ?
N2A C1A N1A C8A . . . . -176.8(2) ?
N2A C9A C10A C11A . . . . -137.5(15) ?
N2A C9C C10C C11C . . . . 149.7(9) ?
N3A C8A N1A C1A . . . . 179.2(2) ?
N3A C12A C13A C14A . . . . -14.3(7) ?
N3A C12A C13C C14C . . . . 142(2) ?
C1B C2B C3B C4B . . . . -177.9(2) ?
C1B C2B C7B C6B . . . . 178.1(2) ?
C1B C2B C7B C8B . . . . 0.1(2) ?
C2B C1B N1B C8B . . . . 0.7(3) ?
C2B C1B N2B C9B . . . . -178.8(2) ?
C2B C3B C4B C5B . . . . 0.2(4) ?
C2B C7B C8B N1B . . . . 0.4(3) ?
C2B C7B C8B N3B . . . . -180.0(2) ?
C3B C2B C7B C6B . . . . -0.1(4) ?
C3B C2B C7B C8B . . . . -178.0(2) ?
C3B C4B C5B C6B . . . . 0.5(4) ?
C4B C5B C6B C7B . . . . -0.9(4) ?
C5B C6B C7B C2B . . . . 0.7(4) ?
C5B C6B C7B C8B . . . . 178.0(3) ?
C6B C7B C8B N1B . . . . -177.3(3) ?
C6B C7B C8B N3B . . . . 2.4(4) ?
C7B C2B C3B C4B . . . . -0.4(4) ?
C7B C8B N1B C1B . . . . -0.7(3) ?
C7B C8B N3B C12B . . . . 179.8(2) ?
C10B C9B N2B C1B . . . . -78.5(3) ?
C13B C12B N3B C8B . . . . 82.1(3) ?
N1B C1B C2B C3B . . . . 177.3(3) ?
N1B C1B C2B C7B . . . . -0.5(3) ?
N1B C1B N2B C9B . . . . -0.1(4) ?
N1B C8B N3B C12B . . . . -0.6(4) ?
N2B C1B C2B C3B . . . . -3.8(4) ?
N2B C1B C2B C7B . . . . 178.4(2) ?
N2B C1B N1B C8B . . . . -178.2(2) ?
N2B C9B C10B C11B . . . . -116.7(4) ?
N3B C8B N1B C1B . . . . 179.7(2) ?
N3B C12B C13B C14B . . . . 117.5(4) ?