#------------------------------------------------------------------------------
#$Date: 2018-02-14 10:11:04 +0200 (Wed, 14 Feb 2018) $
#$Revision: 206431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242381.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_2242381
loop_
_publ_author_name
'Lasri, Jamal'
'Chulvi, Katherine'
'Eltayeb, Naser Eltaher'
_publ_section_title
;
Crystal structures of (E)-1-naphthaldehyde oxime and
(E)-phenanthrene-9-carbaldehyde oxime
;
_journal_coeditor_code ZS2397
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 332
_journal_page_last 336
_journal_paper_doi 10.1107/S2056989018002116
_journal_volume 74
_journal_year 2018
_chemical_formula_iupac 'C15 H11 N O'
_chemical_formula_moiety 'C15 H11 N O'
_chemical_formula_sum 'C15 H11 N O'
_chemical_formula_weight 221.25
_chemical_name_common 'E-phenanthrene-9-carbaldehyde oxime'
_chemical_name_systematic
;
(E)-Phenanthrene-9-carbaldehyde oxime
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 106.680(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.2397(8)
_cell_length_b 4.9728(5)
_cell_length_c 13.9332(14)
_cell_measurement_reflns_used 2141
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 24.89
_cell_measurement_theta_min 2.58
_cell_volume 546.88(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker D8 Quest'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0528
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 7330
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.344
_diffrn_reflns_theta_min 2.580
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.085
_exptl_absorpt_correction_T_max 0.7452
_exptl_absorpt_correction_T_min 0.6982
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.344
_exptl_crystal_description block
_exptl_crystal_F_000 232
_exptl_crystal_size_max 0.157
_exptl_crystal_size_mid 0.090
_exptl_crystal_size_min 0.054
_refine_diff_density_max 0.147
_refine_diff_density_min -0.148
_refine_ls_extinction_coef 0.058(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 159
_refine_ls_number_reflns 1988
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.041
_refine_ls_R_factor_all 0.0634
_refine_ls_R_factor_gt 0.0400
_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^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0833
_refine_ls_wR_factor_ref 0.0933
_reflns_number_gt 1509
_reflns_number_total 1988
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zs2397sup1.cif
_cod_data_source_block II
_cod_database_code 2242381
_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 0.987
_shelx_estimated_absorpt_t_max 0.995
_shelx_hkl_file
;
-1 0 0 1223.08 33.60
-1 0 0 1285.67 33.60
-1 0 0 1221.28 33.80
-2 0 0 15.30 1.70
2 0 0 17.70 1.90
2 0 0 17.40 2.10
-2 0 0 15.90 1.80
-2 0 0 16.60 1.90
3 0 0 236.78 8.20
-3 0 0 251.67 9.00
-3 0 0 247.18 8.40
-3 0 0 243.18 8.50
3 0 0 243.28 9.00
4 0 0 225.38 9.50
-4 0 0 229.58 8.70
-4 0 0 234.18 9.20
4 0 0 225.08 8.50
-4 0 0 213.08 8.50
5 0 0 11.90 2.80
5 0 0 0.70 3.10
-5 0 0 11.90 2.90
-5 0 0 10.10 2.90
-5 0 0 5.30 2.50
-6 0 0 15.70 3.70
6 0 0 17.70 3.80
-6 0 0 12.80 4.10
6 0 0 15.10 4.10
-6 0 0 14.40 3.70
-7 0 0 -0.70 4.70
-7 0 0 -2.50 3.70
7 0 0 0.30 3.70
-7 0 0 -3.50 3.20
8 0 0 14.70 5.70
-8 0 0 17.30 6.70
-8 0 0 27.80 6.00
-8 0 0 21.00 5.30
8 0 0 25.00 7.50
-9 0 0 1.80 7.30
9 0 0 3.80 6.10
-9 0 0 3.70 5.60
-9 0 0 1.70 7.00
0 -1 0 0.60 1.20
0 -1 0 -0.30 0.90
0 1 0 -1.40 1.00
0 1 0 -1.30 0.70
1 -1 0 308.57 9.20
-1 -1 0 313.17 9.40
1 -1 0 303.27 9.90
-1 1 0 302.07 9.90
-1 1 0 333.77 9.90
-1 1 0 294.27 9.20
1 1 0 323.77 9.50
-2 -1 0 203.78 6.70
-2 -1 0 203.28 7.60
2 -1 0 201.58 6.80
2 -1 0 209.68 7.50
-2 1 0 203.38 7.50
2 1 0 202.08 6.90
-2 1 0 200.18 6.80
-2 1 0 212.48 7.50
3 -1 0 78.09 4.20
3 -1 0 70.79 4.40
-3 -1 0 77.19 4.50
-3 -1 0 85.99 4.00
3 1 0 72.09 3.90
-3 1 0 73.39 4.50
-3 1 0 75.89 4.00
-3 1 0 72.59 4.50
3 1 0 77.29 5.10
4 -1 0 292.17 10.90
-4 -1 0 290.07 11.30
-4 -1 0 289.47 10.10
4 -1 0 287.37 10.80
-4 -1 0 304.07 10.40
-4 1 0 283.97 10.40
-4 1 0 299.97 11.10
-4 1 0 291.97 11.00
4 1 0 292.07 10.10
4 1 0 285.97 11.90
5 -1 0 32.00 4.40
5 -1 0 28.40 4.10
-5 -1 0 26.50 4.40
-5 -1 0 23.10 3.50
-5 -1 0 25.30 3.30
-5 1 0 27.30 3.70
5 1 0 25.70 3.40
-5 1 0 24.60 4.00
5 1 0 14.40 4.40
-5 1 0 20.70 3.80
-6 -1 0 86.19 6.30
-6 -1 0 73.89 5.90
-6 -1 0 94.09 8.00
6 -1 0 71.29 6.60
6 -1 0 73.69 7.10
6 1 0 81.29 7.30
-6 1 0 73.19 6.30
-6 1 0 69.69 6.30
6 1 0 76.19 5.80
-6 1 0 70.59 6.80
7 -1 0 26.90 6.20
-7 -1 0 15.10 4.60
-7 -1 0 25.50 6.10
-7 -1 0 25.30 4.90
7 -1 0 18.20 5.90
-7 1 0 14.50 5.10
-7 1 0 19.00 5.60
7 1 0 25.00 4.70
-7 1 0 14.10 4.70
8 -1 0 51.99 7.30
8 -1 0 58.89 9.10
-8 -1 0 44.80 6.60
-8 -1 0 34.70 6.90
-8 1 0 42.50 7.10
-8 1 0 29.90 6.00
-8 1 0 45.80 7.70
8 1 0 34.30 7.20
-9 -1 0 -5.40 8.20
-9 -1 0 9.70 6.80
-9 -1 0 2.50 5.10
9 -1 0 7.30 8.80
9 -1 0 -4.30 6.60
-9 1 0 15.40 7.80
-9 1 0 0.70 7.70
9 1 0 7.80 6.00
-9 1 0 3.40 5.60
0 -2 0 213.18 8.10
0 -2 0 199.98 7.50
0 2 0 215.68 8.00
1 -2 0 59.89 3.30
1 -2 0 63.19 4.10
-1 2 0 74.09 4.50
-1 2 0 66.79 3.50
-1 2 0 73.19 4.30
2 -2 0 89.59 4.10
-2 -2 0 79.39 5.20
-2 -2 0 84.69 4.40
2 -2 0 82.59 5.30
-2 2 0 87.79 4.10
-2 2 0 89.99 5.40
2 2 0 91.59 4.70
-2 2 0 87.29 5.10
-3 -2 0 25.10 2.80
3 -2 0 24.60 2.90
3 -2 0 23.10 3.70
-3 -2 0 26.50 3.90
-3 2 0 24.90 3.50
-3 2 0 33.60 4.20
-3 2 0 28.80 2.80
4 -2 0 5.10 2.30
4 -2 0 2.30 2.90
-4 -2 0 -2.80 2.70
-4 -2 0 0.80 1.90
-4 2 0 -0.70 2.80
-4 2 0 5.30 2.10
-4 2 0 -1.00 2.70
4 2 0 2.70 2.20
-5 -2 0 95.39 7.70
5 -2 0 97.59 6.70
5 -2 0 93.19 7.10
-5 -2 0 100.79 5.80
-5 2 0 94.49 7.50
5 2 0 94.69 6.00
-5 2 0 77.19 6.70
-5 2 0 93.69 6.10
6 -2 0 380.36 15.20
-6 -2 0 386.66 14.20
-6 -2 0 369.16 14.20
6 -2 0 388.76 17.80
-6 2 0 394.86 16.30
-6 2 0 367.46 15.80
-6 2 0 371.16 14.40
6 2 0 393.16 14.50
7 -2 0 -4.90 5.10
-7 -2 0 3.00 4.40
-7 -2 0 -2.70 3.60
7 -2 0 -4.40 4.50
-7 -2 0 -5.90 5.90
-7 2 0 2.30 4.30
-7 2 0 -4.40 5.20
-7 2 0 0.30 4.30
7 2 0 7.10 4.20
-8 -2 0 15.90 5.20
-8 -2 0 4.30 8.00
8 -2 0 -8.00 6.50
8 -2 0 -0.40 6.50
-8 -2 0 10.80 6.10
-8 2 0 2.70 7.30
-8 2 0 -1.20 5.90
-8 2 0 4.30 5.10
8 2 0 9.70 4.90
0 -3 0 -3.10 1.80
0 -3 0 -4.50 1.50
0 3 0 -1.50 2.20
-1 -3 0 118.89 6.60
1 -3 0 112.19 7.00
-1 -3 0 122.89 6.70
1 -3 0 119.69 5.60
-1 3 0 115.19 6.80
1 3 0 120.09 6.40
-1 3 0 125.29 7.10
-2 -3 0 837.72 26.00
2 -3 0 839.12 26.30
2 -3 0 791.22 24.10
-2 -3 0 814.42 25.50
2 3 0 819.12 25.20
-2 3 0 822.12 24.60
-2 3 0 839.22 26.60
-2 3 0 818.22 26.10
-3 -3 0 25.10 4.60
3 -3 0 23.70 3.10
-3 -3 0 18.80 3.30
3 -3 0 24.10 4.70
-3 3 0 20.80 4.50
-3 3 0 24.90 3.10
-3 3 0 15.70 4.70
3 3 0 25.00 3.70
-4 -3 0 105.89 6.50
-4 -3 0 104.89 8.20
4 -3 0 107.89 6.20
4 -3 0 101.69 7.20
-4 3 0 104.39 6.00
-4 3 0 91.59 7.50
-4 3 0 107.99 8.50
5 -3 0 1.80 3.40
5 -3 0 6.80 4.60
-5 -3 0 2.10 5.80
-5 -3 0 0.10 3.30
-5 3 0 -3.10 3.50
-5 3 0 10.80 4.40
-5 3 0 4.50 2.90
-6 -3 0 73.99 7.30
-6 -3 0 75.19 8.50
6 -3 0 84.29 8.10
6 -3 0 70.49 8.40
-6 3 0 90.69 10.30
-6 3 0 76.19 8.20
-6 3 0 74.19 6.90
-7 -3 0 59.19 7.00
-7 -3 0 74.29 10.60
-7 -3 0 51.49 6.50
7 -3 0 62.09 7.80
7 -3 0 62.79 7.90
-7 3 0 45.10 7.60
-7 3 0 65.09 7.60
-7 3 0 68.59 10.10
8 -3 0 -7.40 7.90
-8 -3 0 -4.00 5.70
-8 -3 0 7.20 9.80
8 -3 0 10.00 7.20
-8 -3 0 8.30 5.00
-8 3 0 13.20 7.10
-8 3 0 0.30 6.00
-8 3 0 -8.50 8.60
0 -4 0 28.80 4.40
0 -4 0 27.40 5.50
0 4 0 25.50 4.80
-1 -4 0 40.50 5.30
1 -4 0 44.90 5.00
-1 -4 0 49.60 6.10
1 -4 0 48.00 5.80
-1 4 0 38.10 5.60
1 4 0 50.19 6.00
-2 -4 0 15.90 5.00
2 -4 0 16.20 5.10
-2 -4 0 9.20 4.30
2 -4 0 10.30 3.10
-2 -4 0 12.70 4.40
-2 4 0 11.60 4.60
-2 4 0 5.80 5.00
2 4 0 10.70 3.80
-3 -4 0 27.40 5.90
3 -4 0 24.10 5.90
-3 -4 0 23.50 6.10
-3 -4 0 19.60 5.20
-3 -4 0 26.50 4.60
3 -4 0 24.60 3.80
-3 4 0 21.50 5.00
3 4 0 21.40 4.60
-3 4 0 23.10 4.00
-3 4 0 20.30 5.40
4 -4 0 23.90 4.10
4 -4 0 34.80 6.50
-4 -4 0 32.10 5.20
-4 4 0 25.00 5.80
-4 4 0 26.60 6.00
-4 4 0 33.60 4.60
5 -4 0 18.00 4.80
-5 -4 0 20.60 4.60
5 -4 0 24.70 6.90
-5 -4 0 24.00 7.60
-5 4 0 26.20 8.00
-5 4 0 22.90 6.10
-5 4 0 28.90 4.80
6 -4 0 76.59 8.90
-6 -4 0 57.79 12.30
-6 -4 0 72.99 10.90
6 -4 0 73.49 9.90
-6 4 0 95.49 8.20
-6 4 0 74.29 9.60
-6 4 0 68.29 11.20
-7 -4 0 21.80 10.00
7 -4 0 9.90 7.00
7 -4 0 19.00 9.20
-7 -4 0 10.60 6.90
-7 4 0 24.90 6.70
-7 4 0 6.40 8.10
-7 4 0 12.10 6.40
0 -5 0 4.00 4.50
0 -5 0 1.20 5.80
0 5 0 -0.60 4.20
1 -5 0 7.70 4.00
-1 -5 0 -2.90 5.20
-1 -5 0 6.20 5.00
-1 -5 0 0.70 4.90
1 -5 0 2.40 6.10
1 5 0 -0.70 4.40
-1 5 0 3.90 4.50
-2 -5 0 -2.20 5.90
2 -5 0 8.20 6.40
-2 -5 0 9.80 5.10
2 -5 0 -4.20 4.10
-2 -5 0 4.50 5.70
-2 5 0 10.00 5.10
2 5 0 9.30 5.00
-3 -5 0 10.00 7.30
3 -5 0 25.80 7.50
3 -5 0 11.10 4.20
-3 -5 0 19.10 5.90
-3 -5 0 18.70 7.10
-3 -5 0 16.40 7.10
-3 5 0 23.10 7.80
-3 5 0 8.70 5.90
3 5 0 12.00 5.20
-4 -5 0 39.90 9.50
4 -5 0 35.40 5.30
-4 -5 0 53.29 7.70
-4 -5 0 41.90 8.50
-4 -5 0 56.59 9.40
4 -5 0 45.30 9.00
-4 5 0 39.10 7.90
-4 5 0 46.40 9.00
5 -5 0 4.90 5.40
-5 -5 0 -2.40 8.00
-5 -5 0 2.70 6.40
5 -5 0 -5.60 8.90
-5 -5 0 20.40 10.00
-5 -5 0 10.40 8.10
-5 5 0 11.30 10.00
-5 5 0 4.60 5.50
9 0 -1 -7.40 5.00
-9 0 1 -0.30 6.10
-9 0 1 5.70 7.90
-9 0 1 -1.60 4.50
-8 0 1 1.90 5.30
-8 0 1 2.10 5.60
8 0 -1 -0.50 4.80
-8 0 1 -1.90 4.00
7 0 -1 0.80 5.00
-7 0 1 -0.90 3.90
-7 0 1 6.20 3.70
-7 0 1 5.10 4.10
7 0 -1 3.80 3.60
6 0 -1 0.10 3.00
-6 0 1 1.30 2.90
-6 0 1 3.60 3.00
6 0 -1 -0.60 3.70
-6 0 1 1.30 3.30
5 0 -1 55.89 4.70
5 0 -1 52.89 5.50
-5 0 1 51.49 4.60
-5 0 1 50.29 4.50
-5 0 1 51.69 5.00
-4 0 1 3.90 1.90
-4 0 1 5.50 2.20
4 0 -1 8.90 2.40
-4 0 1 4.20 2.10
4 0 -1 5.60 2.20
-3 0 1 711.13 20.40
-3 0 1 682.83 20.30
3 0 -1 697.73 20.80
-3 0 1 693.13 20.70
3 0 -1 676.23 20.30
-2 0 1 54.49 2.90
2 0 -1 54.59 2.90
-2 0 1 53.59 2.90
-2 0 1 49.20 2.90
2 0 -1 49.60 3.00
-1 0 1 884.91 24.20
1 0 1 636.44 17.90
-1 0 -1 700.83 18.00
-1 0 -1 637.44 18.40
1 0 1 651.03 18.40
-1 0 -1 640.14 17.90
-2 0 -1 96.09 4.40
-2 0 -1 99.69 3.90
-2 0 -1 102.79 3.90
2 0 1 91.59 3.80
2 0 1 99.49 4.60
3 0 1 2177.08 60.39
-3 0 -1 2126.69 61.09
-3 0 -1 2210.38 61.29
-3 0 -1 2312.67 60.59
3 0 1 2229.28 61.49
4 0 1 894.11 27.80
4 0 1 907.41 26.60
-4 0 -1 917.01 26.80
-4 0 -1 921.81 27.70
-4 0 -1 911.21 26.80
5 0 1 18.50 3.30
-5 0 -1 15.20 3.20
-5 0 -1 16.20 3.00
5 0 1 14.70 3.40
-5 0 -1 13.40 3.10
6 0 1 -2.10 2.90
-6 0 -1 -0.10 3.00
6 0 1 -8.40 3.60
-6 0 -1 4.10 3.20
-6 0 -1 0.90 3.00
7 0 1 0.40 5.20
-7 0 -1 -0.70 3.40
-7 0 -1 0.90 4.00
-7 0 -1 7.60 4.70
7 0 1 5.80 3.90
-8 0 -1 -3.00 4.20
8 0 1 -6.90 6.40
8 0 1 -2.80 4.40
-8 0 -1 5.50 5.20
-8 0 -1 6.20 6.60
-9 0 -1 15.90 5.90
9 0 1 5.90 7.40
-9 0 -1 23.20 9.10
-9 0 -1 9.20 7.70
9 0 1 6.10 6.20
-9 -1 1 18.20 7.00
-9 -1 1 1.60 4.70
-9 -1 1 7.70 7.90
9 -1 -1 0.40 6.60
-9 1 1 23.70 8.40
-9 1 1 7.90 6.80
9 1 -1 3.70 6.10
-9 1 1 5.50 5.60
-8 -1 1 20.90 5.30
-8 -1 1 23.50 5.80
8 -1 -1 19.30 6.80
-8 -1 1 26.90 7.30
8 -1 -1 17.90 6.10
8 1 -1 26.50 5.80
-8 1 1 37.20 7.30
-8 1 1 22.90 5.70
-8 1 1 21.50 6.30
-7 -1 1 -1.80 3.60
-7 -1 1 6.30 4.30
-7 -1 1 5.70 3.50
7 -1 -1 -3.20 4.50
-7 1 1 -5.30 3.00
7 1 -1 1.60 3.70
-7 1 1 -4.00 4.60
-7 1 1 0.10 4.00
-6 -1 1 315.37 13.70
-6 -1 1 286.67 11.90
-6 -1 1 314.87 12.10
6 -1 -1 307.87 12.70
6 -1 -1 299.27 13.20
-6 1 1 310.27 12.30
6 1 -1 299.37 11.90
-6 1 1 317.87 13.10
-6 1 1 277.47 12.40
-5 -1 1 32.40 3.80
-5 -1 1 37.80 4.80
-5 -1 1 33.30 4.00
5 -1 -1 35.60 4.40
5 -1 -1 29.20 3.90
-5 1 1 31.00 4.20
5 1 -1 31.20 3.80
-5 1 1 37.70 4.00
-5 1 1 31.40 4.00
4 -1 -1 256.47 9.90
-4 -1 1 259.37 9.50
-4 -1 1 270.17 10.80
4 -1 -1 268.77 10.20
-4 1 1 261.57 10.10
-4 1 1 271.47 10.30
4 1 -1 261.37 9.60
-4 1 1 269.67 9.50
-3 -1 1 12.90 2.00
3 -1 -1 11.80 1.90
-3 -1 1 11.60 2.70
3 -1 -1 12.80 2.20
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1 3 -13 14.50 5.80
1 3 -13 6.60 9.10
-1 3 13 13.60 5.40
0 -3 13 -13.20 9.20
0 -3 13 9.10 7.70
0 -3 13 9.10 6.80
0 -3 -13 3.90 5.50
0 3 -13 0.30 5.20
0 3 -13 11.70 10.20
0 3 13 9.20 6.00
1 -3 13 -1.80 7.40
1 -3 13 -2.10 7.50
-1 -3 -13 1.10 6.20
1 -3 13 -13.20 9.10
-1 3 -13 0.30 5.10
1 3 13 6.60 6.70
-1 3 -13 -1.70 7.40
-7 0 14 5.10 7.50
7 0 -14 8.50 8.10
-7 0 14 -1.90 5.30
-7 0 14 18.40 8.60
6 0 -14 -3.40 6.40
-6 0 14 0.20 5.60
-6 0 14 16.70 6.20
-6 0 14 11.70 5.30
-5 0 14 47.50 6.30
5 0 -14 46.80 7.70
-5 0 14 72.49 8.90
-5 0 14 46.80 7.30
-4 0 14 19.00 8.70
4 0 -14 -5.10 6.90
-4 0 14 11.50 5.60
-3 0 14 38.50 5.50
-3 0 14 29.00 6.80
3 0 -14 25.40 6.60
-2 0 14 7.10 3.90
-2 0 14 7.10 6.40
2 0 -14 5.20 5.90
-1 0 14 21.60 6.50
1 0 -14 17.40 6.90
-1 0 14 18.00 3.70
0 0 14 -0.60 2.60
0 0 14 1.30 3.80
0 0 -14 2.40 6.50
0 0 14 2.30 6.40
1 0 14 53.89 5.90
-1 0 -14 59.29 9.60
1 0 14 62.79 9.10
-2 0 -14 26.60 9.20
-2 0 -14 13.60 4.40
2 0 14 11.10 8.30
2 0 14 13.00 2.90
2 0 14 9.20 2.20
-7 -1 14 -1.80 6.10
-7 -1 14 8.20 7.90
7 -1 -14 -7.60 7.70
-7 1 14 4.10 6.30
-7 1 14 1.70 7.90
-7 1 14 3.50 5.60
7 1 -14 19.90 8.60
-6 -1 14 18.70 7.00
-6 -1 14 9.60 7.60
6 -1 -14 9.50 6.60
6 1 -14 8.90 7.20
-6 1 14 -0.60 6.30
-6 1 14 12.20 5.30
-5 -1 14 129.69 11.20
5 -1 -14 150.28 11.30
-5 -1 14 156.68 12.10
-5 1 14 121.89 10.40
-5 1 14 132.59 9.00
-5 1 14 127.29 9.70
-4 -1 14 142.89 11.60
-4 -1 14 111.39 9.90
4 -1 -14 134.89 10.50
4 -1 -14 124.99 9.20
-4 1 14 95.39 9.80
-4 1 14 112.39 7.90
4 1 -14 130.29 12.60
-4 1 14 126.49 8.70
3 -1 -14 11.80 4.90
-3 -1 14 11.20 5.70
-3 -1 14 -3.30 6.00
3 -1 -14 6.70 5.90
-3 1 14 11.40 4.00
-3 1 14 5.70 5.40
3 1 -14 4.10 7.10
-3 1 14 7.40 4.00
-2 -1 14 25.60 7.80
-2 -1 14 31.70 5.30
2 -1 -14 33.00 6.50
-2 1 14 30.40 6.00
-2 1 14 22.40 3.80
-2 1 14 23.50 4.10
2 1 -14 31.90 8.30
-1 -1 14 8.90 7.10
-1 -1 14 17.70 5.10
1 -1 -14 20.50 7.80
-1 1 14 24.20 6.00
-1 1 14 20.20 3.00
1 1 -14 21.70 7.50
-1 1 14 16.00 2.80
0 -1 14 32.40 7.70
0 -1 14 16.40 5.40
0 -1 -14 29.80 7.30
0 -1 14 28.40 5.10
0 1 14 24.30 2.50
0 1 14 28.70 3.40
0 1 14 23.00 6.60
0 1 -14 21.50 5.30
0 1 -14 18.10 7.80
1 -1 14 178.08 9.70
1 -1 14 188.98 14.30
-1 -1 -14 198.78 14.00
1 -1 14 187.28 11.00
-1 1 -14 186.18 10.50
-1 1 -14 213.68 15.80
1 1 14 167.38 13.00
2 -1 14 57.49 6.90
2 -1 14 51.69 10.40
2 -1 14 39.80 6.30
-2 -1 -14 50.09 10.20
-2 1 -14 48.10 6.50
-2 1 -14 57.29 11.10
2 1 14 41.00 8.80
6 -2 -14 46.30 8.30
-6 -2 14 64.19 11.00
-6 -2 14 45.70 9.00
-6 2 14 46.20 9.00
-6 2 14 28.00 5.90
-6 2 14 45.50 7.30
-5 -2 14 9.20 7.60
-5 -2 14 -4.10 6.80
5 -2 -14 3.80 6.00
-5 2 14 1.70 4.00
-5 2 14 2.80 4.50
-5 2 14 -1.90 6.20
-4 -2 14 35.30 8.40
4 -2 -14 26.00 5.90
-4 -2 14 14.60 6.50
-4 2 14 16.10 4.90
-4 2 14 17.00 4.70
-4 2 14 23.60 4.90
4 2 -14 27.10 10.00
-3 -2 14 -5.50 5.50
3 -2 -14 17.90 4.80
-3 -2 14 16.90 7.30
3 -2 -14 10.90 5.10
3 2 -14 19.60 9.00
-3 2 14 3.90 4.70
-3 2 14 8.20 4.40
-3 2 14 9.20 3.70
-2 -2 14 31.80 6.50
2 -2 -14 27.30 6.40
-2 -2 14 22.30 7.60
-2 2 14 27.50 5.60
-2 2 14 24.30 4.00
2 2 -14 20.90 5.90
2 2 -14 20.50 9.70
-1 -2 14 -6.30 7.90
1 -2 -14 14.70 5.40
-1 -2 14 13.80 6.70
-1 -2 14 10.80 5.80
1 2 -14 -4.40 4.50
-1 2 14 2.70 1.90
1 2 -14 -2.60 8.80
-1 2 14 -4.70 5.10
0 -2 14 -1.50 5.30
0 -2 14 -3.70 5.90
0 -2 -14 11.20 6.50
0 -2 14 -1.60 6.30
0 2 14 -1.70 6.10
0 2 -14 14.20 8.90
0 2 -14 4.10 4.90
1 -2 14 26.70 6.30
1 -2 14 11.40 6.90
1 -2 14 24.80 9.50
-1 -2 -14 42.60 8.60
-1 2 -14 15.70 9.80
1 2 14 20.30 8.00
-1 2 -14 18.20 5.80
-4 -3 14 22.30 9.50
4 -3 -14 0.40 6.60
-4 -3 14 7.40 7.30
-4 3 14 1.90 6.10
-4 3 14 2.20 2.30
-4 3 14 9.70 5.20
-3 -3 14 15.50 9.70
-3 -3 14 23.80 8.20
3 -3 -14 -0.40 4.80
-3 3 14 12.20 5.00
3 3 -14 10.10 8.00
-3 3 14 4.60 4.30
3 3 -14 6.70 5.90
2 -3 -14 6.20 3.60
-2 -3 14 1.70 7.20
-2 -3 14 -1.80 9.20
-2 -3 14 -3.60 7.50
2 -3 -14 3.70 5.00
2 3 -14 14.60 8.50
-2 3 14 -4.50 5.10
-2 3 14 11.40 3.80
2 3 -14 1.50 5.50
-1 -3 14 13.10 7.50
1 -3 -14 26.60 6.40
-1 -3 14 2.80 10.10
-1 -3 14 14.00 8.70
1 3 -14 7.60 10.60
-1 3 14 3.60 6.00
1 3 -14 4.80 5.90
6 0 -15 27.50 8.20
-6 0 15 21.30 6.30
-6 0 15 34.80 8.20
-6 0 15 19.50 8.10
-5 0 15 33.30 7.80
-5 0 15 42.30 8.20
-5 0 15 35.90 6.40
5 0 -15 50.59 8.60
-4 0 15 13.20 7.00
4 0 -15 6.90 7.40
-4 0 15 5.00 5.40
-3 0 15 7.60 4.90
3 0 -15 6.20 6.70
-3 0 15 -4.00 6.70
-2 0 15 9.00 7.00
2 0 -15 14.40 7.20
-2 0 15 8.70 4.60
-1 0 15 6.00 6.60
1 0 -15 12.40 7.80
-1 0 15 3.20 3.80
0 0 15 0.80 4.30
0 0 15 -5.40 6.70
0 0 15 -5.30 3.10
0 0 -15 5.40 7.70
1 0 15 11.30 8.50
-1 0 -15 16.30 8.20
6 -1 -15 -3.90 6.80
-6 -1 15 -3.00 7.90
-6 -1 15 3.00 8.00
-6 1 15 1.90 5.70
-6 1 15 9.30 7.90
-6 1 15 -0.50 5.20
5 -1 -15 50.99 7.90
-5 -1 15 71.39 9.50
-5 -1 15 33.90 7.90
-5 1 15 38.90 6.30
-5 1 15 32.30 7.40
-5 1 15 39.10 7.40
-4 -1 15 10.80 6.60
4 -1 -15 20.20 7.40
-4 -1 15 9.30 6.20
4 -1 -15 15.50 6.90
4 1 -15 10.30 7.90
-4 1 15 15.20 7.00
-4 1 15 19.10 5.80
-4 1 15 20.10 5.00
-3 -1 15 26.90 7.40
-3 -1 15 33.60 6.50
3 -1 -15 34.30 8.70
-3 1 15 37.40 5.10
3 1 -15 32.00 9.50
-3 1 15 24.30 5.30
2 -1 -15 17.40 6.50
-2 -1 15 -0.40 6.90
-2 -1 15 -13.30 8.40
-2 1 15 2.10 5.40
-2 1 15 8.30 3.70
-2 1 15 0.30 3.50
2 1 -15 18.50 8.50
1 -1 -15 67.09 9.40
-1 -1 15 38.10 9.10
-1 -1 15 43.20 5.90
-1 -1 15 55.89 7.70
1 1 -15 49.50 10.50
-1 1 15 59.29 8.50
-1 1 15 57.99 4.80
0 -1 15 4.60 6.10
0 -1 15 -6.40 7.60
0 -1 -15 18.50 7.90
0 -1 15 -1.10 4.40
0 1 -15 12.10 9.10
0 1 -15 3.20 5.10
0 1 15 4.60 6.50
1 -1 15 64.09 7.60
-1 -1 -15 66.79 11.10
1 -1 15 56.59 11.10
1 -1 15 63.09 7.60
-1 1 -15 65.09 11.50
1 1 15 56.59 9.50
-1 1 -15 61.49 7.40
-5 -2 15 44.80 10.10
5 -2 -15 14.10 7.40
-5 -2 15 16.10 7.70
-5 2 15 20.70 7.30
-5 2 15 17.40 5.70
-5 2 15 12.60 5.10
-4 -2 15 -4.80 6.20
-4 -2 15 19.50 8.80
4 -2 -15 12.70 5.80
4 2 -15 13.50 10.30
-4 2 15 1.00 5.50
-4 2 15 -1.20 4.60
-4 2 15 -6.20 4.90
-3 -2 15 15.00 7.00
3 -2 -15 13.90 6.20
-3 -2 15 16.50 7.60
3 -2 -15 16.30 5.10
-3 2 15 9.40 4.40
-3 2 15 11.40 5.70
-3 2 15 8.90 4.30
3 2 -15 14.30 9.60
2 -2 -15 -4.10 5.90
-2 -2 15 -4.50 6.10
-2 -2 15 3.80 6.40
-2 2 15 4.40 3.20
2 2 -15 -12.90 9.60
-2 2 15 4.30 5.80
-1 -2 15 -0.70 7.40
-1 -2 15 -0.30 6.20
1 -2 -15 29.30 7.20
-1 -2 15 11.20 7.30
1 2 -15 3.50 10.00
1 2 -15 -9.60 5.10
-1 2 15 8.30 6.60
0 -2 15 -3.30 7.70
0 -2 -15 8.60 8.10
0 -2 15 9.20 6.20
0 -2 15 -1.70 8.30
0 2 15 9.70 7.00
0 2 -15 24.30 10.60
0 2 -15 1.70 5.90
-5 0 16 325.17 17.10
-5 0 16 352.26 15.50
-5 0 16 346.67 18.10
-4 0 16 46.90 7.60
-4 0 16 35.90 8.60
4 0 -16 45.20 10.40
-3 0 16 -4.80 7.60
-3 0 16 8.50 6.40
3 0 -16 2.50 8.20
-2 0 16 2.70 7.20
-2 0 16 -4.90 4.60
2 0 -16 9.80 8.30
1 0 -16 3.20 8.20
-1 0 16 9.70 7.60
-1 0 16 -7.80 4.00
-1 0 16 -0.70 5.20
0 0 16 3.90 5.00
0 0 -16 10.80 9.40
0 0 16 7.20 8.80
5 -1 -16 8.20 7.00
-5 -1 16 16.10 8.40
-5 -1 16 3.20 7.50
-5 1 16 7.00 7.40
-5 1 16 3.20 5.50
-5 1 16 -14.00 7.40
4 -1 -16 13.00 6.90
-4 -1 16 -11.60 6.50
4 -1 -16 15.10 7.80
-4 -1 16 18.50 8.60
-4 1 16 -6.20 6.80
4 1 -16 4.80 9.60
-4 1 16 5.60 5.00
-4 1 16 18.10 6.70
3 -1 -16 11.50 8.10
-3 -1 16 2.00 6.40
-3 -1 16 1.40 8.60
-3 1 16 10.90 4.70
-3 1 16 10.90 6.70
-3 1 16 7.30 5.10
3 1 -16 4.20 9.80
-2 -1 16 -5.90 9.50
-2 -1 16 12.00 6.10
2 -1 -16 27.00 8.70
-2 1 16 7.60 6.70
-2 1 16 8.40 5.10
-2 1 16 10.40 4.10
2 1 -16 26.50 8.80
-1 -1 16 16.60 8.30
1 -1 -16 43.90 9.60
-1 -1 16 -0.20 6.30
-1 -1 16 20.30 9.30
1 1 -16 29.20 8.00
-1 1 16 19.70 3.30
-1 1 16 23.30 4.40
-1 1 16 28.40 7.80
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 11161
_shelx_res_file
;
TITL JL115T2_0m_a.res in P2(1)
shelx.res
created by SHELXL-2016/6 at 15:54:48 on 10-Jan-2018
CELL 0.71073 8.2397 4.9728 13.9332 90.000 106.680 90.000
ZERR 2.00 0.0008 0.0005 0.0014 0.000 0.007 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H N O
UNIT 30 22 2 2
ACTA
MERG 2
EQIV $1 -x+1, y+1/2, -z+1
HTAB O1 N1_$1
HTAB O1 N1_$1
FMAP 2
PLAN 20
SIZE 0.054 0.090 0.157
ACTA
BOND $H
CONF
LIST 4
L.S. 10
TEMP 20.00
WGHT 0.047800
EXTI 0.057540
FVAR 1.21746
O1 4 0.329377 1.040650 0.494183 11.00000 0.04737 0.04260 =
0.04477 0.01531 0.01454 0.00349
N1 3 0.408442 0.829274 0.557375 11.00000 0.04456 0.03438 =
0.03433 0.00205 0.01425 0.00399
C11 1 0.308649 0.726355 0.601565 11.00000 0.03752 0.03014 =
0.03559 -0.00015 0.01265 0.00311
AFIX 43
H11 2 0.197024 0.785637 0.585614 11.00000 -1.20000
AFIX 0
C9 1 0.365951 0.515691 0.677319 11.00000 0.04085 0.02947 =
0.02835 -0.00145 0.01314 0.00165
C10 1 0.531369 0.502714 0.731610 11.00000 0.04161 0.03338 =
0.03520 0.00081 0.01161 -0.00371
AFIX 43
H10 2 0.607395 0.622514 0.716727 11.00000 -1.20000
AFIX 0
C10' 1 0.593473 0.313982 0.810230 11.00000 0.04268 0.03072 =
0.03134 -0.00557 0.01064 0.00260
C1 1 0.765542 0.309611 0.865147 11.00000 0.04531 0.04628 =
0.04753 0.00201 0.00929 0.00053
AFIX 43
H1 2 0.840812 0.427685 0.848577 11.00000 -1.20000
AFIX 0
C2 1 0.823224 0.133488 0.942646 11.00000 0.04612 0.05266 =
0.04748 -0.00140 0.00244 0.00776
AFIX 43
H2 2 0.937339 0.131717 0.978623 11.00000 -1.20000
AFIX 0
C3 1 0.711584 -0.042345 0.967554 11.00000 0.06046 0.04353 =
0.03711 0.00602 0.00895 0.01469
AFIX 43
H3 2 0.751583 -0.162219 1.020293 11.00000 -1.20000
AFIX 0
C4 1 0.543789 -0.042366 0.915886 11.00000 0.05547 0.04119 =
0.03897 0.00398 0.01685 0.00355
AFIX 43
H4 2 0.470941 -0.162230 0.933886 11.00000 -1.20000
AFIX 0
C4' 1 0.479167 0.136614 0.835608 11.00000 0.04641 0.02654 =
0.02944 -0.00348 0.01489 0.00328
C5' 1 0.301292 0.144233 0.778443 11.00000 0.04317 0.02973 =
0.03056 -0.00402 0.01568 0.00211
C5 1 0.181111 -0.033241 0.797518 11.00000 0.05524 0.03636 =
0.04413 0.00394 0.02474 -0.00019
AFIX 43
H5 2 0.215809 -0.156417 0.849626 11.00000 -1.20000
AFIX 0
C6 1 0.015298 -0.029956 0.741865 11.00000 0.04583 0.04670 =
0.06483 0.00189 0.02821 -0.00714
AFIX 43
H6 2 -0.061247 -0.149898 0.756119 11.00000 -1.20000
AFIX 0
C7 1 -0.038869 0.152377 0.664070 11.00000 0.04009 0.05110 =
0.05885 0.00459 0.01477 -0.00305
AFIX 43
H7 2 -0.151904 0.154288 0.626056 11.00000 -1.20000
AFIX 0
C8 1 0.072779 0.329215 0.642924 11.00000 0.04402 0.04017 =
0.04132 0.00177 0.00963 0.00110
AFIX 43
H8 2 0.034520 0.451063 0.590667 11.00000 -1.20000
AFIX 0
C8' 1 0.245319 0.330572 0.698930 11.00000 0.03862 0.02849 =
0.03051 -0.00307 0.01387 0.00267
H 2 0.413413 1.109121 0.475153 11.00000 0.06091
HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00
REM JL115T2_0m_a.res in P2(1)
REM R1 = 0.0400 for 1509 Fo > 4sig(Fo) and 0.0634 for all 1988 data
REM 159 parameters refined using 1 restraints
END
WGHT 0.0478 0.0000
REM Highest difference peak 0.147, deepest hole -0.148, 1-sigma level 0.041
Q1 1 0.2992 0.4931 0.7155 11.00000 0.05 0.15
Q2 1 -0.2432 -0.0928 0.6186 11.00000 0.05 0.14
Q3 1 -0.3049 -0.0171 0.6471 11.00000 0.05 0.13
Q4 1 0.5389 0.9982 0.5999 11.00000 0.05 0.12
Q5 1 0.1477 0.4092 0.6920 11.00000 0.05 0.12
Q6 1 0.2372 -0.0238 0.7610 11.00000 0.05 0.12
Q7 1 -0.2329 0.1340 0.6064 11.00000 0.05 0.12
Q8 1 -0.3828 0.0444 0.5858 11.00000 0.05 0.12
Q9 1 0.2828 0.2884 0.7468 11.00000 0.05 0.12
Q10 1 0.8234 0.5088 0.8815 11.00000 0.05 0.12
Q11 1 0.6717 0.3723 0.8558 11.00000 0.05 0.12
Q12 1 0.8796 -0.1867 1.0417 11.00000 0.05 0.11
Q13 1 0.5238 -0.0033 0.8648 11.00000 0.05 0.11
Q14 1 0.5737 0.4282 0.7964 11.00000 0.05 0.11
Q15 1 0.3805 1.3316 0.4207 11.00000 0.05 0.11
Q16 1 0.0427 0.4739 0.5630 11.00000 0.05 0.11
Q17 1 0.9556 -0.0910 1.0630 11.00000 0.05 0.11
Q18 1 0.5466 0.8153 0.5719 11.00000 0.05 0.11
Q19 1 0.6009 0.6444 0.8612 11.00000 0.05 0.11
Q20 1 0.7469 -0.2616 1.0143 11.00000 0.05 0.11
;
_shelx_res_checksum 9712
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O O1 0.3294(3) 1.0407(5) 0.49418(15) 0.0446(6) Uani d 1
N N1 0.4084(3) 0.8293(5) 0.55737(16) 0.0371(6) Uani d 1
C C11 0.3086(4) 0.7264(5) 0.6016(2) 0.0340(7) Uani d 1
H H11 0.197024 0.785637 0.585614 0.041 Uiso calc 1
C C9 0.3660(3) 0.5157(6) 0.67732(18) 0.0322(7) Uani d 1
C C10 0.5314(4) 0.5027(7) 0.7316(2) 0.0366(7) Uani d 1
H H10 0.607395 0.622514 0.716727 0.044 Uiso calc 1
C C10' 0.5935(3) 0.3140(6) 0.81023(19) 0.0349(7) Uani d 1
C C1 0.7655(4) 0.3096(7) 0.8651(2) 0.0472(8) Uani d 1
H H1 0.840812 0.427685 0.848577 0.057 Uiso calc 1
C C2 0.8232(4) 0.1335(8) 0.9426(2) 0.0510(9) Uani d 1
H H2 0.937339 0.131717 0.978623 0.061 Uiso calc 1
C C3 0.7116(4) -0.0423(7) 0.9676(2) 0.0481(9) Uani d 1
H H3 0.751583 -0.162219 1.020293 0.058 Uiso calc 1
C C4 0.5438(4) -0.0424(6) 0.9159(2) 0.0445(8) Uani d 1
H H4 0.470941 -0.162230 0.933886 0.053 Uiso calc 1
C C4' 0.4792(4) 0.1366(6) 0.83561(19) 0.0333(7) Uani d 1
C C5' 0.3013(4) 0.1442(6) 0.77844(19) 0.0334(7) Uani d 1
C C5 0.1811(4) -0.0332(6) 0.7975(2) 0.0431(8) Uani d 1
H H5 0.215809 -0.156417 0.849626 0.052 Uiso calc 1
C C6 0.0153(4) -0.0300(7) 0.7419(3) 0.0499(9) Uani d 1
H H6 -0.061247 -0.149898 0.756119 0.060 Uiso calc 1
C C7 -0.0389(4) 0.1524(7) 0.6641(2) 0.0499(9) Uani d 1
H H7 -0.151904 0.154288 0.626056 0.060 Uiso calc 1
C C8 0.0728(4) 0.3292(7) 0.6429(2) 0.0424(8) Uani d 1
H H8 0.034520 0.451063 0.590667 0.051 Uiso calc 1
C C8' 0.2453(3) 0.3306(6) 0.69893(19) 0.0317(7) Uani d 1
H H 0.413(4) 1.109(7) 0.475(2) 0.061(12) Uiso d 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
O1 0.0474(13) 0.0426(14) 0.0448(12) 0.0035(11) 0.0145(10) 0.0153(11)
N1 0.0446(14) 0.0344(14) 0.0343(13) 0.0040(13) 0.0142(11) 0.0020(12)
C11 0.0375(16) 0.0301(17) 0.0356(15) 0.0031(14) 0.0127(13) -0.0001(13)
C9 0.0408(16) 0.0295(16) 0.0284(14) 0.0016(16) 0.0131(12) -0.0015(14)
C10 0.0416(16) 0.0334(17) 0.0352(14) -0.0037(15) 0.0116(12) 0.0008(15)
C10' 0.0427(16) 0.0307(16) 0.0313(14) 0.0026(15) 0.0106(12) -0.0056(14)
C1 0.0453(18) 0.046(2) 0.0475(18) 0.0005(19) 0.0093(14) 0.0020(17)
C2 0.0461(19) 0.053(2) 0.0475(19) 0.0078(18) 0.0024(15) -0.0014(17)
C3 0.060(2) 0.044(2) 0.0371(17) 0.0147(18) 0.0089(15) 0.0060(15)
C4 0.0555(19) 0.041(2) 0.0390(17) 0.0035(17) 0.0168(14) 0.0040(15)
C4' 0.0464(17) 0.0265(15) 0.0294(14) 0.0033(15) 0.0149(13) -0.0035(13)
C5' 0.0432(16) 0.0297(15) 0.0306(14) 0.0021(15) 0.0157(12) -0.0040(14)
C5 0.0552(19) 0.036(2) 0.0441(18) -0.0002(17) 0.0247(15) 0.0039(15)
C6 0.0458(19) 0.047(2) 0.065(2) -0.0071(18) 0.0282(16) 0.0019(18)
C7 0.0401(18) 0.051(2) 0.059(2) -0.0031(18) 0.0148(15) 0.0046(19)
C8 0.0440(18) 0.0402(18) 0.0413(17) 0.0011(17) 0.0096(14) 0.0018(16)
C8' 0.0386(15) 0.0285(15) 0.0305(14) 0.0027(15) 0.0139(12) -0.0031(14)
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
N1 O1 H 102(2)
C11 N1 O1 110.9(2)
N1 C11 C9 121.2(3)
N1 C11 H11 119.4
C9 C11 H11 119.4
C10 C9 C8' 119.6(2)
C10 C9 C11 120.0(3)
C8' C9 C11 120.4(2)
C9 C10 C10' 122.9(3)
C9 C10 H10 118.6
C10' C10 H10 118.6
C1 C10' C4' 119.8(3)
C1 C10' C10 120.9(3)
C4' C10' C10 119.2(2)
C2 C1 C10' 120.6(3)
C2 C1 H1 119.7
C10' C1 H1 119.7
C1 C2 C3 119.9(3)
C1 C2 H2 120.1
C3 C2 H2 120.1
C4 C3 C2 120.9(3)
C4 C3 H3 119.5
C2 C3 H3 119.5
C3 C4 C4' 120.9(3)
C3 C4 H4 119.5
C4' C4 H4 119.5
C10' C4' C4 117.9(2)
C10' C4' C5' 119.2(2)
C4 C4' C5' 122.9(3)
C5 C5' C8' 118.0(2)
C5 C5' C4' 122.2(3)
C8' C5' C4' 119.8(2)
C6 C5 C5' 122.0(3)
C6 C5 H5 119.0
C5' C5 H5 119.0
C5 C6 C7 119.9(3)
C5 C6 H6 120.1
C7 C6 H6 120.1
C8 C7 C6 120.3(3)
C8 C7 H7 119.8
C6 C7 H7 119.8
C7 C8 C8' 121.2(3)
C7 C8 H8 119.4
C8' C8 H8 119.4
C8 C8' C5' 118.6(3)
C8 C8' C9 122.0(3)
C5' C8' C9 119.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 N1 1.405(3)
O1 H 0.88(3)
N1 C11 1.268(3)
C11 C9 1.466(4)
C11 H11 0.9300
C9 C10 1.357(3)
C9 C8' 1.448(4)
C10 C10' 1.422(4)
C10 H10 0.9300
C10' C1 1.405(4)
C10' C4' 1.408(4)
C1 C2 1.365(4)
C1 H1 0.9300
C2 C3 1.384(5)
C2 H2 0.9300
C3 C4 1.363(4)
C3 H3 0.9300
C4 C4' 1.409(4)
C4 H4 0.9300
C4' C5' 1.454(4)
C5' C5 1.408(4)
C5' C8' 1.416(4)
C5 C6 1.364(4)
C5 H5 0.9300
C6 C7 1.385(4)
C6 H6 0.9300
C7 C8 1.365(4)
C7 H7 0.9300
C8 C8' 1.412(4)
C8 H8 0.9300
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
O1 H N1 2_656 0.88(3) 1.99(3) 2.852(3) 169(3)
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
O1 N1 C11 C9 -175.3(2)
N1 C11 C9 C10 27.6(4)
N1 C11 C9 C8' -156.1(2)
C8' C9 C10 C10' -0.2(4)
C11 C9 C10 C10' 176.1(3)
C9 C10 C10' C1 -179.3(3)
C9 C10 C10' C4' -1.9(4)
C4' C10' C1 C2 0.4(5)
C10 C10' C1 C2 177.9(3)
C10' C1 C2 C3 0.0(5)
C1 C2 C3 C4 -0.2(5)
C2 C3 C4 C4' 0.0(5)
C1 C10' C4' C4 -0.5(4)
C10 C10' C4' C4 -178.1(3)
C1 C10' C4' C5' 179.7(3)
C10 C10' C4' C5' 2.2(4)
C3 C4 C4' C10' 0.3(4)
C3 C4 C4' C5' -179.9(3)
C10' C4' C5' C5 177.8(3)
C4 C4' C5' C5 -1.9(4)
C10' C4' C5' C8' -0.5(4)
C4 C4' C5' C8' 179.7(3)
C8' C5' C5 C6 0.2(4)
C4' C5' C5 C6 -178.2(3)
C5' C5 C6 C7 -0.1(5)
C5 C6 C7 C8 -0.1(5)
C6 C7 C8 C8' 0.3(5)
C7 C8 C8' C5' -0.2(4)
C7 C8 C8' C9 179.7(3)
C5 C5' C8' C8 -0.1(4)
C4' C5' C8' C8 178.4(3)
C5 C5' C8' C9 -179.9(2)
C4' C5' C8' C9 -1.5(4)
C10 C9 C8' C8 -178.0(3)
C11 C9 C8' C8 5.7(4)
C10 C9 C8' C5' 1.9(4)
C11 C9 C8' C5' -174.4(2)
_cod_database_fobs_code 2242381