#------------------------------------------------------------------------------
#$Date: 2021-05-29 08:14:57 +0300 (Sat, 29 May 2021) $
#$Revision: 265610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243841.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_2243841
loop_
_publ_author_name
'Bougueria, Hassiba'
'Chetioui, Souheyla'
'Bensegueni, Mohammed Abdellatif'
'Djukic, Jean-Pierre'
'Benarous, Nesrine'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
1-[(E)-2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]naphthalen-2(1H)-one
;
_journal_coeditor_code ZN2007
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 672
_journal_page_last 676
_journal_paper_doi 10.1107/S2056989021005491
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C16 H11 Cl N2 O2'
_chemical_formula_moiety 'C16 H11 Cl N2 O2'
_chemical_formula_sum 'C16 H11 Cl N2 O2'
_chemical_formula_weight 298.72
_chemical_name_systematic
1-[(E)-2-(5-Chloro-2-hydroxyphenyl)hydrazin-1-ylidene]naphthalen-2(1H)-one
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_Hall 'C -2yc'
_space_group_name_H-M_alt 'C 1 c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha 90
_cell_angle_beta 90.130(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 32.830(4)
_cell_length_b 4.4049(5)
_cell_length_c 18.844(2)
_cell_measurement_reflns_used 13940
_cell_measurement_temperature 173.15
_cell_measurement_theta_max 27.974
_cell_measurement_theta_min 1.643
_cell_volume 2725.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/3 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0634
_diffrn_reflns_av_unetI/netI 0.0766
_diffrn_reflns_limit_h_max 42
_diffrn_reflns_limit_h_min -42
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 13940
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.974
_diffrn_reflns_theta_min 1.643
_exptl_absorpt_coefficient_mu 0.286
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.6100
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.456
_exptl_crystal_description plate
_exptl_crystal_F_000 1232
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.344
_refine_diff_density_min -0.271
_refine_ls_abs_structure_details
;
Flack x determined using 1605 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al. (2013)
;
_refine_ls_abs_structure_Flack -0.02(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.966
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 392
_refine_ls_number_reflns 6168
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 0.965
_refine_ls_R_factor_all 0.0769
_refine_ls_R_factor_gt 0.0456
_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^)+(0.0325P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0745
_refine_ls_wR_factor_ref 0.0818
_reflns_number_gt 4497
_reflns_number_total 6168
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2007sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 2725.1(6)
_cod_database_code 2243841
_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 0.919
_shelx_estimated_absorpt_t_max 0.983
_shelx_hkl_file
;
4 0 0 5071.59 104.29
-4 0 0 5205.58 104.19
6 0 0 388.86 8.80
-6 0 0 398.36 8.80
-8 0 0 13.50 2.90
8 0 0 11.30 2.80
10 0 0 106.49 5.00
10 0 0 124.59 7.00
-10 0 0 107.59 5.00
-12 0 0 437.96 10.30
12 0 0 420.76 10.30
12 0 0 407.46 12.30
14 0 0 73.49 5.30
14 0 0 77.39 7.80
-14 0 0 81.69 5.20
-16 0 0 71.59 5.90
16 0 0 63.99 8.30
16 0 0 71.29 5.60
18 0 0 341.27 9.90
-18 0 0 339.87 9.90
18 0 0 324.37 12.30
-20 0 0 29.00 4.50
20 0 0 27.40 7.00
20 0 0 33.00 4.60
22 0 0 141.09 8.10
22 0 0 134.29 10.40
-22 0 0 138.59 8.10
24 0 0 2241.18 46.60
24 0 0 2072.19 48.90
-24 0 0 2282.07 46.70
-26 0 0 1635.54 35.10
26 0 0 1610.84 34.80
26 0 0 1499.95 37.10
28 0 0 2246.08 47.70
-28 0 0 2186.28 47.70
30 0 0 297.07 12.60
-30 0 0 285.07 12.00
-32 0 0 155.88 11.20
32 0 0 145.89 11.30
34 0 0 35.60 7.70
-34 0 0 38.80 7.00
36 0 0 21.60 7.70
-36 0 0 13.80 7.40
38 0 0 13.30 8.30
-38 0 0 -4.20 7.10
40 0 0 179.48 14.00
-40 0 0 176.28 14.00
-42 0 0 14.90 9.20
-1 -1 0 646.04 13.40
1 -1 0 639.94 13.50
-1 -1 0 627.04 13.40
1 1 0 647.84 18.20
1 1 0 658.23 15.30
1 1 0 651.83 18.50
-1 1 0 630.44 17.40
-1 1 0 649.54 13.40
1 1 0 636.24 13.30
-1 1 0 660.43 18.60
-1 1 0 647.34 15.00
-3 -1 0 122.29 3.70
-3 -1 0 119.39 3.80
3 -1 0 117.39 4.20
-3 1 0 106.19 9.90
3 1 0 114.99 3.30
3 1 0 105.69 12.10
3 1 0 119.09 7.00
-3 1 0 126.79 4.20
-3 1 0 96.09 9.40
-3 1 0 128.89 6.50
5 -1 0 812.52 17.70
-5 -1 0 858.71 17.50
-5 1 0 874.01 17.80
5 1 0 865.81 19.40
-5 1 0 836.22 20.60
-5 1 0 836.12 21.70
5 1 0 849.72 23.60
5 1 0 829.22 17.40
-7 -1 0 641.84 13.60
7 -1 0 620.44 13.90
7 1 0 631.14 13.50
-7 1 0 647.44 18.20
7 1 0 618.64 19.80
7 1 0 649.14 15.60
-7 1 0 657.03 14.00
9 -1 0 0.70 2.30
-9 -1 0 1.20 2.20
-9 1 0 16.60 7.40
-9 1 0 3.20 2.70
9 1 0 2.10 2.20
9 1 0 -0.30 8.30
-11 -1 0 916.01 19.50
11 -1 0 909.51 19.80
11 1 0 901.71 25.50
11 1 0 921.91 19.40
-11 1 0 924.31 19.80
-13 -1 0 35.00 3.20
13 -1 0 39.10 3.70
-13 1 0 32.30 3.50
13 1 0 32.00 3.20
13 1 0 40.00 10.10
-15 -1 0 190.18 6.80
15 -1 0 191.68 7.40
15 1 0 187.58 6.60
15 1 0 186.18 13.70
-15 1 0 180.88 7.20
17 -1 0 1006.80 22.40
-17 -1 0 1028.30 22.00
-17 1 0 1006.00 22.20
17 1 0 963.50 28.70
17 1 0 988.60 21.70
-19 -1 0 38.00 4.20
19 -1 0 34.60 4.70
-19 1 0 39.40 4.50
19 1 0 34.70 4.00
19 1 0 44.00 11.00
-21 -1 0 79.59 6.70
21 -1 0 83.39 6.00
21 1 0 78.89 6.70
-21 1 0 81.79 7.50
21 1 0 75.49 14.20
-23 -1 0 353.96 11.10
23 -1 0 347.57 12.00
23 1 0 322.47 19.10
-23 1 0 361.36 11.80
23 1 0 362.56 11.10
-25 -1 0 87.19 8.10
25 -1 0 85.69 6.90
25 1 0 90.29 8.40
25 1 0 80.39 17.20
-25 1 0 85.79 6.70
27 -1 0 120.09 10.50
-27 -1 0 103.89 9.00
27 1 0 123.39 9.40
-27 1 0 112.49 10.00
27 1 0 118.59 18.10
29 -1 0 49.90 7.40
-29 -1 0 40.20 6.40
29 1 0 49.80 6.50
-29 1 0 42.10 6.70
29 1 0 60.59 13.80
-31 -1 0 29.10 6.40
31 -1 0 33.70 7.50
-31 1 0 29.00 7.40
31 1 0 24.50 6.50
31 1 0 48.00 14.10
-33 -1 0 32.50 6.80
33 -1 0 18.00 7.60
-33 1 0 21.00 7.00
33 1 0 26.20 7.10
-35 -1 0 181.48 12.20
35 -1 0 185.68 13.00
-35 1 0 180.48 12.70
-37 -1 0 0.90 7.20
37 -1 0 4.30 8.30
-37 1 0 -1.50 7.50
-39 -1 0 15.60 7.90
39 -1 0 22.90 9.10
-39 1 0 15.20 9.10
-41 -1 0 52.39 10.00
41 -1 0 45.30 10.30
-41 1 0 55.69 9.50
0 -2 0 2075.69 42.20
0 2 0 2039.70 48.20
0 2 0 2067.99 44.40
0 2 0 2062.09 41.90
0 2 0 2125.59 50.19
-2 -2 0 0.30 2.20
2 -2 0 3.90 2.30
2 2 0 2.20 9.50
-2 2 0 3.00 4.80
2 2 0 10.10 9.10
2 2 0 5.40 4.60
2 2 0 1.80 1.80
-2 2 0 0.40 9.70
-2 2 0 0.40 8.10
-2 2 0 1.30 2.00
-4 -2 0 22.00 2.50
4 -2 0 25.60 2.80
-4 2 0 30.80 9.70
4 2 0 22.90 11.90
-4 2 0 29.10 8.90
4 2 0 32.80 9.70
-4 2 0 26.50 4.90
4 2 0 18.90 5.70
-4 2 0 31.10 2.60
6 -2 0 880.31 19.20
-6 -2 0 906.41 18.80
-6 2 0 876.21 25.60
6 2 0 907.81 22.00
-6 2 0 897.01 19.00
-6 2 0 880.61 21.10
6 2 0 908.01 29.00
-6 2 0 875.51 25.40
-8 -2 0 116.59 4.60
8 -2 0 118.29 5.60
8 2 0 112.89 16.10
8 2 0 111.19 3.70
8 2 0 119.09 9.00
-8 2 0 118.39 12.90
-8 2 0 125.79 5.30
-10 -2 0 41.80 3.10
10 -2 0 40.20 3.80
10 2 0 42.10 3.20
10 2 0 36.40 6.50
-10 2 0 39.00 3.60
10 2 0 38.40 11.80
-10 2 0 51.79 10.20
-12 -2 0 31.20 3.20
12 -2 0 32.10 4.00
12 2 0 23.20 12.70
12 2 0 29.50 2.60
-12 2 0 31.60 3.70
12 2 0 29.80 7.00
-12 2 0 31.80 10.00
-14 -2 0 18.00 3.20
14 -2 0 16.40 3.90
-14 2 0 18.20 3.70
-14 2 0 12.20 10.10
14 2 0 6.10 13.20
14 2 0 19.20 6.90
14 2 0 15.00 2.80
-16 -2 0 -3.70 3.10
16 -2 0 2.30 4.10
-16 2 0 4.60 10.90
16 2 0 0.50 13.00
16 2 0 -4.20 2.90
16 2 0 3.70 7.10
-16 2 0 -0.90 3.70
18 -2 0 57.99 5.50
-18 -2 0 60.69 4.70
-18 2 0 71.79 5.50
18 2 0 62.39 15.60
18 2 0 60.79 8.10
-18 2 0 79.29 13.90
18 2 0 62.09 5.60
-20 -2 0 79.29 7.00
20 -2 0 91.49 6.60
-20 2 0 99.89 15.20
20 2 0 86.09 6.20
20 2 0 86.79 17.20
20 2 0 95.69 12.00
-20 2 0 79.39 5.90
22 -2 0 110.39 7.70
-22 -2 0 95.29 7.90
22 2 0 103.09 19.50
22 2 0 105.39 13.20
-22 2 0 98.79 9.00
-22 2 0 108.89 16.70
22 2 0 101.39 7.30
-24 -2 0 123.79 8.90
24 -2 0 141.49 10.70
24 2 0 127.19 14.10
-24 2 0 117.29 9.70
-24 2 0 110.89 20.80
24 2 0 129.69 22.30
-26 -2 0 11.00 5.40
26 -2 0 9.90 6.00
-26 2 0 -13.60 16.30
26 2 0 1.90 9.40
26 2 0 23.80 17.10
-26 2 0 -2.00 5.90
28 -2 0 180.98 11.60
-28 -2 0 191.78 10.40
28 2 0 198.58 23.10
-28 2 0 171.68 23.00
28 2 0 160.78 15.40
-28 2 0 182.48 11.30
30 -2 0 6.10 6.80
-30 -2 0 16.30 6.20
30 2 0 32.70 17.50
-30 2 0 14.80 7.00
30 2 0 -11.90 10.20
32 -2 0 11.60 7.50
-32 -2 0 -6.00 6.40
32 2 0 22.40 17.20
-32 2 0 -3.30 6.80
32 2 0 -7.10 10.40
34 -2 0 156.78 12.90
-34 -2 0 160.48 12.20
-34 2 0 155.78 12.90
-34 2 0 93.49 26.00
34 2 0 130.39 14.30
34 2 0 202.58 26.00
-36 -2 0 8.50 7.60
36 -2 0 9.80 8.60
-36 2 0 -3.40 7.80
36 2 0 -24.20 11.40
-38 -2 0 3.80 8.20
38 -2 0 12.60 8.60
38 2 0 -23.50 11.90
-38 2 0 16.40 9.20
40 -2 0 -3.00 8.90
-40 -2 0 8.10 8.90
40 2 0 -23.70 12.10
-40 2 0 6.80 8.70
1 -3 0 56.59 3.90
-1 -3 0 49.70 3.80
1 3 0 52.49 15.50
-1 3 0 51.99 7.30
1 3 0 63.09 13.50
-1 3 0 51.09 12.70
1 3 0 54.69 7.60
-1 3 0 55.49 15.00
3 -3 0 7.00 3.20
-3 -3 0 0.30 3.10
-3 3 0 3.40 2.20
3 3 0 0.50 6.40
-3 3 0 -1.10 12.70
3 3 0 -0.20 13.30
-3 3 0 3.70 6.50
-3 3 0 0.30 11.20
3 3 0 6.20 12.20
5 -3 0 118.99 6.30
-5 -3 0 110.69 5.50
-5 3 0 121.79 15.40
-5 3 0 127.39 4.90
-5 3 0 109.09 9.90
5 3 0 120.89 10.80
5 3 0 116.49 18.60
-5 3 0 122.79 17.40
7 -3 0 196.88 7.80
-7 -3 0 200.98 7.00
7 3 0 199.48 23.10
7 3 0 219.28 12.50
-7 3 0 204.28 17.80
-7 3 0 209.68 6.60
-7 3 0 189.48 11.00
9 -3 0 5.80 4.00
-9 -3 0 9.50 3.50
9 3 0 5.90 7.50
9 3 0 -7.40 15.80
-9 3 0 12.10 3.30
-9 3 0 5.30 11.70
-11 -3 0 331.27 9.20
11 -3 0 327.17 10.40
-11 3 0 313.47 9.30
11 3 0 297.87 26.30
11 3 0 302.07 14.80
-11 3 0 311.97 20.10
-13 -3 0 66.09 6.20
13 -3 0 64.89 5.80
13 3 0 74.89 20.60
-13 3 0 71.49 14.90
-13 3 0 75.89 5.10
13 3 0 63.79 9.50
15 -3 0 5.10 5.00
-15 -3 0 1.70 4.10
15 3 0 0.20 8.40
-15 3 0 6.20 13.30
-15 3 0 3.20 4.30
15 3 0 -12.50 18.00
17 -3 0 242.88 10.90
-17 -3 0 235.28 9.10
17 3 0 239.98 15.40
-17 3 0 229.28 9.60
-17 3 0 227.18 20.50
17 3 0 233.28 28.20
-19 -3 0 10.10 4.60
19 -3 0 -1.10 5.70
19 3 0 5.80 19.00
19 3 0 5.80 9.20
-19 3 0 11.30 14.10
-19 3 0 -2.80 4.70
21 -3 0 31.20 6.50
-21 -3 0 37.30 5.30
-21 3 0 43.00 14.80
21 3 0 44.90 21.80
-21 3 0 29.10 5.60
21 3 0 32.30 10.20
23 -3 0 23.60 6.60
-23 -3 0 28.90 5.60
-23 3 0 43.90 15.40
23 3 0 59.79 22.80
23 3 0 25.50 10.10
-23 3 0 23.70 5.80
-25 -3 0 40.00 6.10
25 -3 0 30.10 7.50
25 3 0 55.59 23.20
-25 3 0 38.90 16.20
-25 3 0 33.30 6.30
25 3 0 28.50 11.00
27 -3 0 10.40 7.50
-27 -3 0 5.70 6.00
-27 3 0 -2.40 6.10
27 3 0 42.00 22.50
27 3 0 11.00 10.70
-27 3 0 15.60 15.20
-29 -3 0 108.89 8.30
29 -3 0 95.59 9.10
29 3 0 106.39 14.00
-29 3 0 118.59 22.40
29 3 0 164.98 32.40
-29 3 0 88.19 8.20
-31 -3 0 1.20 6.90
31 -3 0 -0.10 8.20
31 3 0 1.40 11.40
-31 3 0 31.60 17.00
-31 3 0 -0.40 9.80
31 3 0 35.20 23.50
33 -3 0 48.50 8.90
-33 -3 0 53.99 8.50
-33 3 0 52.79 19.10
33 3 0 44.90 13.20
-35 -3 0 39.00 8.80
35 -3 0 33.30 9.70
35 3 0 91.19 26.50
35 3 0 31.20 12.90
-35 3 0 52.79 20.40
37 -3 0 5.80 10.10
-37 -3 0 2.20 8.70
-37 3 0 3.70 23.50
37 3 0 -9.50 12.80
0 -4 0 12.40 4.30
0 4 0 19.60 19.30
0 4 0 0.40 15.40
0 4 0 1.40 8.50
-2 -4 0 2.50 4.10
2 -4 0 5.40 4.30
-2 4 0 12.10 18.30
-2 4 0 -3.70 8.20
2 4 0 3.90 8.70
-2 4 0 0.20 15.40
2 4 0 21.70 18.70
4 -4 0 1.80 4.40
-4 -4 0 0.00 4.10
4 4 0 -1.40 8.70
-4 4 0 -1.50 14.40
4 4 0 -2.30 17.20
-4 4 0 0.00 8.40
6 -4 0 82.29 5.90
-6 -4 0 80.09 7.00
-6 4 0 83.99 17.50
-6 4 0 82.09 10.20
6 4 0 75.99 10.70
6 4 0 101.79 23.20
8 -4 0 44.70 5.50
-8 -4 0 55.79 5.00
-8 4 0 51.99 16.70
8 4 0 61.99 10.20
8 4 0 77.79 23.20
10 -4 0 32.20 5.60
-10 -4 0 39.10 4.90
10 4 0 38.50 22.50
10 4 0 34.20 9.50
-10 4 0 46.10 16.40
-12 -4 0 10.30 4.70
12 -4 0 0.20 5.40
-12 4 0 2.00 15.00
12 4 0 17.90 20.20
12 4 0 9.10 8.80
14 -4 0 -0.70 5.80
-14 -4 0 6.30 4.90
14 4 0 3.40 20.50
14 4 0 -0.50 9.40
-14 4 0 13.20 15.20
-16 -4 0 10.30 5.20
16 -4 0 8.40 6.20
-16 4 0 38.40 16.20
16 4 0 15.40 10.20
16 4 0 18.80 24.40
18 -4 0 14.10 6.70
-18 -4 0 12.50 5.40
18 4 0 39.50 26.20
18 4 0 8.90 9.80
-18 4 0 36.60 15.90
-20 -4 0 18.90 5.90
20 -4 0 16.70 7.20
20 4 0 30.20 10.50
-20 4 0 49.80 17.00
20 4 0 34.30 25.20
22 -4 0 -0.80 7.30
-22 -4 0 -7.30 5.70
22 4 0 31.40 28.00
-22 4 0 29.50 16.90
22 4 0 6.50 10.20
-24 -4 0 27.90 6.70
24 -4 0 12.90 7.80
24 4 0 63.69 30.90
24 4 0 28.50 10.90
-24 4 0 55.19 17.50
-26 -4 0 1.10 6.70
26 -4 0 6.40 8.40
26 4 0 34.20 30.20
26 4 0 -1.50 10.90
-26 4 0 44.90 17.70
28 -4 0 9.80 9.20
-28 -4 0 4.80 7.20
28 4 0 69.29 33.80
28 4 0 4.30 11.40
30 -4 0 16.90 9.80
-30 -4 0 -0.30 7.80
30 4 0 14.10 12.20
-30 4 0 46.00 19.20
30 4 0 62.39 34.70
1 -5 0 46.40 5.80
-1 -5 0 52.89 5.80
-1 5 0 41.20 12.00
1 5 0 39.80 11.90
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-19 1 21 31.90 9.10
-17 -1 21 38.00 8.70
-17 1 21 50.39 8.90
-15 -1 21 20.80 8.10
-15 1 21 25.00 8.60
-13 -1 21 34.50 8.10
-13 1 21 38.80 8.60
-11 -1 21 54.89 8.50
-11 1 21 46.70 8.40
-9 -1 21 25.40 7.70
-9 1 21 26.20 8.20
-7 -1 21 42.20 7.60
-7 1 21 38.80 8.30
-5 -1 21 23.90 7.50
-5 1 21 3.70 7.30
3 -1 -21 3.00 7.50
-3 -1 21 -11.70 7.00
-3 1 21 6.90 7.60
1 -1 -21 15.90 6.80
-1 -1 21 6.50 7.30
-1 1 21 -1.80 7.30
-1 -1 -21 13.30 6.80
1 -1 21 17.90 7.50
1 1 21 10.80 7.60
3 -1 21 7.70 7.30
-3 -1 -21 1.30 6.70
3 1 21 11.70 7.50
5 -1 21 12.00 7.60
-5 -1 -21 21.20 7.30
5 1 21 6.90 7.90
-5 1 -21 39.80 18.70
7 -1 21 60.09 8.30
-7 -1 -21 52.09 7.60
7 1 21 68.19 9.10
-9 -1 -21 19.50 7.30
9 -1 21 22.00 8.00
-9 1 -21 58.09 21.20
9 1 21 8.70 8.10
11 -1 21 37.90 8.40
-11 -1 -21 33.10 7.90
11 1 21 24.90 8.50
-11 1 -21 86.89 23.30
-13 -1 -21 66.99 8.60
13 -1 21 60.09 9.10
13 1 21 40.30 8.90
-13 1 -21 99.49 24.80
15 -1 21 41.10 8.90
-15 -1 -21 30.80 8.20
15 1 21 31.70 9.30
-15 1 -21 61.49 25.80
-17 -1 -21 19.80 8.30
17 -1 21 4.00 8.80
17 1 21 18.90 9.20
-17 1 -21 40.60 26.80
-19 -1 -21 55.99 9.10
19 -1 21 42.50 9.90
-19 1 -21 57.09 31.10
19 1 21 15.70 9.20
21 -1 21 -13.50 9.10
-21 -1 -21 19.10 8.90
21 1 21 3.20 9.10
-21 1 -21 -0.50 30.30
16 -2 -21 6.50 11.10
-16 -2 21 13.20 7.80
-16 2 21 10.70 8.10
14 -2 -21 9.50 7.80
-14 -2 21 4.70 7.60
-14 2 21 8.00 8.20
-12 -2 21 7.40 7.40
12 -2 -21 13.80 7.60
-12 2 21 2.00 8.10
-10 -2 21 9.90 7.30
10 -2 -21 1.70 7.60
-10 2 21 5.70 8.30
-8 -2 21 34.20 7.30
8 -2 -21 30.70 7.70
-8 2 21 31.60 8.90
6 -2 -21 6.10 7.40
-6 -2 21 -4.40 6.80
-6 2 21 7.20 8.50
-4 -2 21 -0.50 6.90
4 -2 -21 14.50 7.90
-4 2 21 0.80 8.70
2 -2 -21 19.80 7.70
-2 -2 21 9.00 7.20
-2 2 21 4.30 8.40
2 2 -21 37.20 27.00
0 -2 21 -0.40 7.00
0 -2 -21 11.70 7.60
0 2 -21 44.30 19.40
0 2 21 6.90 7.80
2 -2 21 7.10 7.30
-2 -2 -21 4.90 7.70
-2 2 -21 41.50 20.60
2 2 21 14.50 8.70
4 -2 21 -0.70 7.30
-4 -2 -21 19.30 8.10
-4 2 -21 65.09 22.90
4 2 21 3.70 7.90
6 -2 21 12.60 7.60
-6 -2 -21 -2.20 7.80
6 2 21 13.40 8.90
-6 2 -21 43.10 23.50
8 -2 21 9.50 7.90
-8 -2 -21 24.50 8.60
8 2 21 12.70 9.20
-10 -2 -21 6.80 8.10
10 -2 21 -1.50 8.00
10 2 21 -4.00 8.60
-12 -2 -21 23.30 8.60
12 -2 21 9.20 8.30
12 2 21 19.00 9.10
14 -2 21 9.40 8.70
-14 -2 -21 1.40 8.60
-14 2 -21 69.99 31.60
14 2 21 7.80 9.80
16 -2 21 15.40 9.30
-16 -2 -21 11.30 8.90
16 2 21 10.10 9.70
-16 2 -21 84.19 33.30
5 -3 -21 7.80 9.10
-5 3 21 5.80 9.00
5 3 -21 -1.50 23.70
3 -3 -21 20.60 9.30
3 3 -21 18.60 24.40
-3 3 21 9.30 9.40
1 -3 -21 6.80 8.70
1 3 -21 38.60 26.60
-1 3 21 21.80 9.10
1 -3 21 14.10 7.30
-1 -3 -21 12.40 8.70
1 3 21 4.90 9.60
-1 3 -21 53.89 27.20
-3 -3 -21 13.40 8.90
3 -3 21 1.20 7.20
-3 3 -21 61.29 28.10
3 3 21 8.10 9.00
5 -3 21 7.90 7.60
-5 -3 -21 11.70 9.80
5 3 21 -4.90 8.40
-5 3 -21 53.59 28.60
-20 0 22 58.79 9.70
-18 0 22 30.60 9.10
-16 0 22 41.30 9.30
-14 0 22 38.90 8.70
-12 0 22 31.20 8.70
-10 0 22 32.40 8.60
-8 0 22 94.49 9.60
-6 0 22 44.50 8.40
-4 0 22 40.50 8.10
-2 0 22 48.50 8.30
0 0 22 1.70 7.60
2 0 22 54.59 8.70
4 0 22 52.69 8.30
6 0 22 26.00 8.10
8 0 22 83.19 9.40
10 0 22 37.30 8.60
12 0 22 25.20 8.20
14 0 22 29.90 8.50
16 0 22 30.10 9.30
-16 0 -22 34.70 34.80
-18 0 -22 -22.30 27.10
18 0 22 22.90 9.50
20 0 22 32.10 10.20
-20 0 -22 -12.40 33.00
-17 -1 22 63.99 9.60
-17 1 22 46.30 9.30
-15 -1 22 14.00 8.60
-15 1 22 11.00 8.80
-13 -1 22 100.49 9.90
-13 1 22 101.09 10.20
-11 -1 22 51.09 8.80
-11 1 22 55.59 9.30
-9 -1 22 23.80 8.30
-9 1 22 30.80 8.40
-7 -1 22 4.20 7.50
-7 1 22 5.80 8.10
-5 -1 22 32.60 8.10
-5 1 22 24.60 8.60
-3 -1 22 13.10 7.90
-3 1 22 24.20 8.40
-1 -1 22 74.79 8.80
-1 1 22 75.19 9.20
1 -1 22 61.79 8.60
1 1 22 44.70 8.50
3 -1 22 30.10 8.20
3 1 22 23.40 8.60
5 -1 22 35.30 8.30
-5 -1 -22 25.30 10.90
5 1 22 30.20 8.90
-7 -1 -22 17.40 8.30
7 -1 22 29.20 8.50
7 1 22 13.60 8.60
9 -1 22 17.70 8.40
-9 -1 -22 16.60 7.90
9 1 22 20.00 8.30
-9 1 -22 65.49 23.10
-11 -1 -22 81.39 9.60
11 -1 22 67.59 9.40
11 1 22 56.89 9.50
13 -1 22 67.89 9.70
-13 -1 -22 71.49 9.20
13 1 22 59.39 9.60
15 -1 22 -1.60 8.90
-15 -1 -22 6.70 8.70
15 1 22 8.20 8.20
-15 1 -22 51.89 25.90
17 -1 22 46.30 10.10
-17 -1 -22 45.40 9.50
17 1 22 26.80 10.10
-17 1 -22 101.19 29.90
-12 -2 22 35.90 8.30
12 -2 -22 27.00 11.30
-12 2 22 20.60 9.50
-10 -2 22 33.10 8.20
10 -2 -22 26.50 8.10
-10 2 22 28.80 9.70
-8 -2 22 47.00 8.20
8 -2 -22 45.40 8.40
-8 2 22 30.90 9.50
6 -2 -22 10.50 7.90
-6 -2 22 10.50 7.60
-6 2 22 13.80 8.80
4 -2 -22 -3.60 7.70
-4 -2 22 -0.10 7.60
-4 2 22 6.90 8.20
2 -2 -22 40.30 8.80
-2 -2 22 15.70 7.90
-2 2 22 23.40 9.40
0 -2 22 0.60 7.60
0 -2 -22 9.40 8.30
0 2 22 -1.80 8.50
2 -2 22 10.10 7.80
-2 -2 -22 11.00 8.40
-2 2 -22 47.30 24.30
2 2 22 11.60 9.00
-4 -2 -22 9.30 8.40
4 -2 22 14.90 8.10
-4 2 -22 52.99 23.10
4 2 22 14.10 8.60
6 -2 22 8.00 8.20
-6 -2 -22 9.90 8.20
6 2 22 17.70 9.50
8 -2 22 33.90 8.80
-8 -2 -22 35.20 8.60
8 2 22 29.90 10.00
10 -2 22 30.80 9.00
-10 -2 -22 12.50 8.90
10 2 22 27.30 10.00
12 -2 22 21.60 9.10
-12 -2 -22 27.70 9.00
12 2 22 20.20 10.00
-16 0 23 13.60 9.10
-14 0 23 5.10 9.00
-12 0 23 4.20 8.60
-10 0 23 2.80 8.70
-8 0 23 2.50 8.50
-6 0 23 -5.80 8.20
-4 0 23 4.00 8.30
-2 0 23 -7.10 7.80
0 0 23 -0.70 8.00
2 0 23 1.50 8.20
4 0 23 -2.10 8.40
6 0 23 -1.00 8.20
8 0 23 -1.80 8.30
10 0 23 1.20 8.30
12 0 23 4.90 8.50
14 0 23 -7.10 8.60
16 0 23 -1.40 9.50
-13 -1 23 17.60 9.00
-13 1 23 15.80 9.20
-11 -1 23 22.70 8.80
-11 1 23 13.50 9.20
-9 -1 23 27.40 8.90
-9 1 23 3.60 8.80
-7 -1 23 3.90 8.30
-7 1 23 11.30 9.10
-5 -1 23 6.50 8.10
-5 1 23 -2.40 8.90
-3 -1 23 -6.90 8.10
-3 1 23 10.30 8.90
-1 -1 23 1.50 8.20
-1 1 23 6.60 8.60
1 -1 23 -6.70 8.20
1 1 23 0.30 8.00
3 -1 23 9.20 8.40
3 1 23 7.00 8.80
5 -1 23 15.00 8.50
5 1 23 21.90 8.60
7 -1 23 20.30 9.00
7 1 23 0.70 9.00
9 -1 23 4.50 8.80
9 1 23 19.30 9.60
11 -1 23 35.40 9.60
11 1 23 20.70 9.60
13 -1 23 8.60 9.40
-13 1 -23 60.39 35.50
13 1 23 1.40 9.50
-6 -2 23 21.30 8.20
6 -2 -23 36.80 10.00
-6 2 23 5.60 9.60
4 -2 -23 18.40 8.40
-4 -2 23 7.70 8.10
-4 2 23 7.80 9.60
2 -2 -23 7.50 8.10
-2 -2 23 -0.90 8.10
-2 2 23 -5.70 8.40
0 -2 -23 23.40 8.60
0 -2 23 11.20 8.30
0 2 23 12.60 9.60
2 -2 23 12.70 8.60
-2 -2 -23 8.80 8.60
2 2 23 -1.90 8.50
-4 -2 -23 17.80 8.50
4 -2 23 40.60 9.00
4 2 23 17.40 9.10
-6 -2 -23 17.80 9.30
6 -2 23 10.70 8.90
6 2 23 11.40 9.70
-6 2 -23 86.89 35.90
-10 0 24 15.20 9.30
-8 0 24 33.70 9.70
-6 0 24 21.70 9.40
-4 0 24 24.00 9.20
-2 0 24 33.70 9.30
0 0 24 55.39 9.70
2 0 24 29.80 9.30
4 0 24 10.80 9.10
6 0 24 8.00 9.20
8 0 24 33.10 9.60
10 0 24 18.00 9.20
-7 -1 24 54.79 9.60
-7 1 24 51.69 10.30
-5 -1 24 56.39 9.60
-5 1 24 28.30 9.80
-3 -1 24 9.20 8.90
-3 1 24 4.40 9.20
-1 -1 24 -2.20 8.90
-1 1 24 5.00 8.90
1 -1 24 7.10 8.90
1 1 24 8.30 9.10
3 -1 24 1.40 8.90
3 1 24 7.70 9.30
5 -1 24 56.89 9.90
5 1 24 42.10 10.00
7 -1 24 52.99 10.00
7 1 24 33.40 9.20
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 41541
_shelx_res_file
;
TITL OHOH.res in Cc
ohoh.res
created by SHELXL-2018/3 at 08:48:20 on 31-Mar-2021
REM Old TITL mo_jpdcs150409_0m in Cc
REM SHELXT solution in Cc: R1 0.153, Rweak 0.027, Alpha 0.009
REM 0.327 for 383 systematic absences, Orientation as input
REM Flack x = 0.048 ( 0.034 ) from 1757 Parsons' quotients
REM Formula found by SHELXT: C32 Cl2 N3 O5
CELL 0.71073 32.8296 4.4049 18.8442 90 90.13 90
ZERR 8 0.0041 0.0005 0.0023 0 0.003 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H Cl N O
UNIT 128 88 8 16 16
DFIX 0.84 0.01 O2A H2A
DFIX 0.88 0.01 H1B N1B
DFIX 0.88 0.01 N1A H1A
DFIX 0.84 0.01 H2B O2B
L.S. 20
PLAN 5
SIZE 0.06 0.2 0.3
TEMP -100
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
TWIN -1 0 0 0 -1 0 0.003 0 1 2
OMIT -1 1 3
OMIT 1 1 3
OMIT -20 0 -22
OMIT -16 0 -20
OMIT 16 0 -20
OMIT 20 0 -22
OMIT -4 4 13
OMIT 4 4 13
OMIT -1 -1 -5
OMIT 0 0 -4
OMIT 0 0 4
REM
REM
REM
WGHT 0.032500
BASF 0.32306
FVAR 0.29913
CL1A 3 0.337930 -0.002980 0.797910 11.00000 0.02786 0.03256 =
0.03787 0.00296 0.00761 -0.00409
CL1B 3 0.661320 1.483992 0.552071 11.00000 0.03412 0.05073 =
0.03428 -0.00045 -0.01144 -0.01682
O1B 5 0.545841 0.460847 0.288547 11.00000 0.01857 0.04006 =
0.03198 -0.00730 -0.00657 0.00192
O1A 5 0.450736 1.020179 0.535623 11.00000 0.01869 0.03663 =
0.03270 0.00050 -0.00075 0.00052
O2A 5 0.486883 0.565547 0.690572 11.00000 0.01724 0.04257 =
0.03766 0.00832 -0.00519 -0.00101
H2A 2 0.507217 0.540595 0.716527 11.00000 -1.50000
N1A 4 0.415523 0.711560 0.632084 11.00000 0.01358 0.02319 =
0.02736 -0.00396 -0.00017 -0.00240
H1A 2 0.438520 0.794966 0.616420 11.00000 -1.20000
N2A 4 0.380828 0.826070 0.610884 11.00000 0.02005 0.02514 =
0.02622 -0.00393 -0.00668 -0.00014
O2B 5 0.510136 0.950894 0.441550 11.00000 0.02028 0.04518 =
0.03193 -0.00982 0.00276 -0.00764
H2B 2 0.492804 0.978288 0.473790 11.00000 -1.50000
C3A 1 0.454844 0.225140 0.773568 11.00000 0.02502 0.03014 =
0.02737 -0.00059 -0.00467 0.00591
AFIX 43
H3A 2 0.480248 0.176258 0.794936 11.00000 -1.20000
AFIX 0
C4A 1 0.419589 0.090853 0.799190 11.00000 0.03306 0.02480 =
0.02143 0.00397 0.00149 0.00852
AFIX 43
H4A 2 0.420616 -0.050199 0.837289 11.00000 -1.20000
AFIX 0
N1B 4 0.581322 0.783219 0.385085 11.00000 0.01795 0.02928 =
0.02030 0.00081 -0.00540 0.00251
H1B 2 0.558008 0.720770 0.366542 11.00000 -1.20000
C5A 1 0.382796 0.168172 0.767658 11.00000 0.02915 0.02215 =
0.02771 -0.00278 0.00680 0.00390
N2B 4 0.616069 0.671470 0.363655 11.00000 0.01907 0.02429 =
0.01712 0.00389 -0.00029 0.00209
C11A 1 0.336549 1.352120 0.481955 11.00000 0.02926 0.03075 =
0.02554 -0.00639 -0.00807 0.00514
C6A 1 0.380211 0.369827 0.712567 11.00000 0.02086 0.01701 =
0.02511 -0.00637 -0.00328 -0.00066
AFIX 43
H6A 2 0.354633 0.417884 0.691739 11.00000 -1.20000
AFIX 0
C1A 1 0.415780 0.502466 0.687827 11.00000 0.02200 0.01724 =
0.02008 0.00044 -0.00272 0.00485
C12A 1 0.339864 1.147130 0.539847 11.00000 0.02721 0.02221 =
0.02341 -0.00123 -0.00430 -0.00045
C2A 1 0.453895 0.426469 0.718210 11.00000 0.01894 0.02258 =
0.02785 -0.00414 -0.00192 0.00102
C9A 1 0.410102 1.344957 0.464010 11.00000 0.03451 0.02013 =
0.02998 0.00121 0.00687 0.00111
AFIX 43
H9A 2 0.433088 1.416994 0.438520 11.00000 -1.20000
AFIX 0
C7A 1 0.379888 1.028592 0.557992 11.00000 0.02316 0.01185 =
0.01904 -0.00114 -0.00242 0.00010
C1B 1 0.581148 0.995574 0.440395 11.00000 0.02175 0.02220 =
0.02053 0.00285 -0.00307 -0.00079
C8A 1 0.416189 1.127966 0.520420 11.00000 0.02672 0.01843 =
0.02119 -0.00571 0.00030 -0.00492
C11B 1 0.661114 0.149081 0.236955 11.00000 0.02992 0.02612 =
0.02508 0.00433 0.00218 0.00689
C10A 1 0.372493 1.449350 0.446252 11.00000 0.04114 0.02411 =
0.02275 -0.00037 -0.00162 0.00372
AFIX 43
H10A 2 0.370064 1.592201 0.408711 11.00000 -1.20000
AFIX 0
C7B 1 0.616525 0.464823 0.312246 11.00000 0.02059 0.02302 =
0.01757 0.00699 -0.00342 -0.00054
C6B 1 0.617666 1.118559 0.466644 11.00000 0.02295 0.03078 =
0.02196 0.00627 -0.00197 0.00051
AFIX 43
H6B 2 0.643110 1.060965 0.446860 11.00000 -1.20000
AFIX 0
C9B 1 0.587104 0.145981 0.217602 11.00000 0.03525 0.03760 =
0.01785 -0.00503 -0.00754 -0.00287
AFIX 43
H9B 2 0.564299 0.071472 0.191826 11.00000 -1.20000
AFIX 0
C8B 1 0.581148 0.361823 0.273534 11.00000 0.02678 0.02665 =
0.02005 0.00545 -0.00196 0.00439
C2B 1 0.544413 1.079245 0.470324 11.00000 0.02093 0.02709 =
0.02325 0.00254 -0.00251 -0.00500
C3B 1 0.543492 1.281946 0.525671 11.00000 0.02547 0.03011 =
0.02572 -0.00416 0.00536 -0.00025
AFIX 43
H3B 2 0.518167 1.337103 0.546279 11.00000 -1.20000
AFIX 0
C4B 1 0.579518 1.407112 0.551751 11.00000 0.03677 0.03281 =
0.02094 -0.00187 -0.00258 -0.00819
AFIX 43
H4B 2 0.579068 1.548100 0.589890 11.00000 -1.20000
AFIX 0
C13B 1 0.692251 0.442152 0.330883 11.00000 0.02378 0.03810 =
0.03415 0.00108 -0.00104 -0.00011
AFIX 43
H13B 2 0.690062 0.577789 0.369884 11.00000 -1.20000
AFIX 0
C14A 1 0.267474 1.183215 0.557118 11.00000 0.02285 0.05324 =
0.05770 -0.00355 -0.00434 0.00024
AFIX 43
H14A 2 0.243793 1.130825 0.583282 11.00000 -1.20000
AFIX 0
C5B 1 0.615919 1.321687 0.520926 11.00000 0.01990 0.02570 =
0.02210 0.00761 -0.00883 -0.00845
C15A 1 0.263746 1.375358 0.498334 11.00000 0.02575 0.04907 =
0.06091 0.00378 -0.01683 0.01237
AFIX 43
H15A 2 0.237675 1.444671 0.483537 11.00000 -1.20000
AFIX 0
C13A 1 0.304542 1.068412 0.577942 11.00000 0.02380 0.03676 =
0.03498 0.00000 -0.00144 0.00110
AFIX 43
H13A 2 0.306332 0.936823 0.617770 11.00000 -1.20000
AFIX 0
C10B 1 0.625045 0.047421 0.201227 11.00000 0.04862 0.03511 =
0.02198 -0.00808 -0.00052 0.00535
AFIX 43
H10B 2 0.627872 -0.096770 0.164073 11.00000 -1.20000
AFIX 0
C12B 1 0.657319 0.352755 0.293934 11.00000 0.02298 0.02849 =
0.02207 0.00794 0.00236 0.00442
C16A 1 0.297638 1.461858 0.462651 11.00000 0.04392 0.04085 =
0.03728 0.00068 -0.01934 0.00867
AFIX 43
H16A 2 0.295169 1.598838 0.423940 11.00000 -1.20000
AFIX 0
C14B 1 0.729960 0.333583 0.310782 11.00000 0.02131 0.04760 =
0.04085 0.00689 -0.00408 0.00154
AFIX 43
H14B 2 0.753507 0.392677 0.336718 11.00000 -1.20000
AFIX 0
C15B 1 0.733940 0.139583 0.253291 11.00000 0.02550 0.05538 =
0.05073 0.00967 0.00849 0.01214
AFIX 43
H15B 2 0.760132 0.072960 0.238667 11.00000 -1.20000
AFIX 0
C16B 1 0.699940 0.045140 0.217892 11.00000 0.04124 0.03962 =
0.04039 -0.00201 0.00763 0.01145
AFIX 43
H16B 2 0.702620 -0.093672 0.179603 11.00000 -1.20000
AFIX 0
HKLF 4
REM OHOH.res in Cc
REM wR2 = 0.0818, GooF = S = 0.966, Restrained GooF = 0.965 for all data
REM R1 = 0.0456 for 4497 Fo > 4sig(Fo) and 0.0769 for all 6168 data
REM 392 parameters refined using 6 restraints
END
WGHT 0.0325 0.0000
REM Highest difference peak 0.344, deepest hole -0.271, 1-sigma level 0.050
Q1 1 0.3604 0.1253 0.8010 11.00000 0.05 0.26
Q2 1 0.3416 0.2160 0.7842 11.00000 0.05 0.25
Q3 1 0.3194 0.1424 0.7846 11.00000 0.05 0.24
Q4 1 0.6687 1.7025 0.5310 11.00000 0.05 0.22
Q5 1 0.3339 0.2198 0.8155 11.00000 0.05 0.22
;
_shelx_res_checksum 35697
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Cl Cl1A 0.33793(5) -0.0030(4) 0.79791(9) 0.0327(5) Uani d 1 . .
Cl Cl1B 0.66132(5) 1.4840(4) 0.55207(9) 0.0397(5) Uani d 1 . .
O O1B 0.54584(14) 0.4608(10) 0.2885(2) 0.0302(12) Uani d 1 . .
O O1A 0.45074(14) 1.0202(9) 0.5356(3) 0.0293(12) Uani d 1 . .
O O2A 0.48688(13) 0.5655(11) 0.6906(2) 0.0325(11) Uani d 1 . .
H H2A 0.5072(14) 0.541(14) 0.717(3) 0.049 Uiso d 1 . .
N N1A 0.41552(14) 0.7116(10) 0.6321(2) 0.0214(11) Uani d 1 . .
H H1A 0.4385(10) 0.795(11) 0.616(3) 0.026 Uiso d 1 . .
N N2A 0.38083(14) 0.8261(10) 0.6109(2) 0.0238(11) Uani d 1 . .
O O2B 0.51014(13) 0.9509(10) 0.4415(2) 0.0325(11) Uani d 1 . .
H H2B 0.4928(17) 0.978(14) 0.474(3) 0.049 Uiso d 1 . .
C C3A 0.45484(18) 0.2251(13) 0.7736(3) 0.0275(14) Uani d 1 . .
H H3A 0.480248 0.176258 0.794936 0.033 Uiso calc 1 . .
C C4A 0.41959(19) 0.0909(14) 0.7992(3) 0.0264(14) Uani d 1 . .
H H4A 0.420616 -0.050199 0.837289 0.032 Uiso calc 1 . .
N N1B 0.58132(14) 0.7832(11) 0.3851(2) 0.0225(11) Uani d 1 . .
H H1B 0.5580(9) 0.721(11) 0.367(3) 0.027 Uiso d 1 . .
C C5A 0.38280(18) 0.1682(13) 0.7677(3) 0.0263(14) Uani d 1 . .
N N2B 0.61607(14) 0.6715(10) 0.3637(2) 0.0202(10) Uani d 1 . .
C C11A 0.33655(18) 1.3521(14) 0.4820(3) 0.0285(14) Uani d 1 . .
C C6A 0.38021(16) 0.3698(12) 0.7126(3) 0.0210(13) Uani d 1 . .
H H6A 0.354633 0.417884 0.691739 0.025 Uiso calc 1 . .
C C1A 0.41578(19) 0.5025(12) 0.6878(3) 0.0198(14) Uani d 1 . .
C C12A 0.33986(18) 1.1471(13) 0.5398(3) 0.0243(13) Uani d 1 . .
C C2A 0.45390(17) 0.4265(14) 0.7182(3) 0.0231(13) Uani d 1 . .
C C9A 0.41010(19) 1.3450(13) 0.4640(3) 0.0282(14) Uani d 1 . .
H H9A 0.433088 1.416994 0.438520 0.034 Uiso calc 1 . .
C C7A 0.3799(2) 1.0286(13) 0.5580(3) 0.0180(15) Uani d 1 . .
C C1B 0.58115(19) 0.9956(12) 0.4404(3) 0.0215(14) Uani d 1 . .
C C8A 0.41619(17) 1.1280(12) 0.5204(3) 0.0221(12) Uani d 1 . .
C C11B 0.66111(19) 0.1491(14) 0.2370(3) 0.0270(13) Uani d 1 . .
C C10A 0.3725(2) 1.4493(14) 0.4463(3) 0.0293(15) Uani d 1 . .
H H10A 0.370064 1.592201 0.408711 0.035 Uiso calc 1 . .
C C7B 0.6165(2) 0.4648(13) 0.3122(3) 0.0204(15) Uani d 1 . .
C C6B 0.61767(17) 1.1186(13) 0.4666(3) 0.0252(14) Uani d 1 . .
H H6B 0.643110 1.060965 0.446860 0.030 Uiso calc 1 . .
C C9B 0.58710(19) 0.1460(14) 0.2176(3) 0.0302(15) Uani d 1 . .
H H9B 0.564299 0.071472 0.191826 0.036 Uiso calc 1 . .
C C8B 0.58115(17) 0.3618(13) 0.2735(3) 0.0245(13) Uani d 1 . .
C C2B 0.54441(18) 1.0792(14) 0.4703(3) 0.0238(13) Uani d 1 . .
C C3B 0.54349(18) 1.2819(13) 0.5257(3) 0.0271(14) Uani d 1 . .
H H3B 0.518167 1.337103 0.546279 0.033 Uiso calc 1 . .
C C4B 0.5795(2) 1.4071(15) 0.5518(3) 0.0302(15) Uani d 1 . .
H H4B 0.579068 1.548100 0.589890 0.036 Uiso calc 1 . .
C C13B 0.69225(19) 0.4422(14) 0.3309(4) 0.0320(15) Uani d 1 . .
H H13B 0.690062 0.577789 0.369884 0.038 Uiso calc 1 . .
C C14A 0.2675(2) 1.1832(16) 0.5571(4) 0.0446(18) Uani d 1 . .
H H14A 0.243793 1.130825 0.583282 0.054 Uiso calc 1 . .
C C5B 0.61592(16) 1.3217(13) 0.5209(3) 0.0226(13) Uani d 1 . .
C C15A 0.2637(2) 1.3754(17) 0.4983(4) 0.0453(19) Uani d 1 . .
H H15A 0.237675 1.444671 0.483537 0.054 Uiso calc 1 . .
C C13A 0.30454(19) 1.0684(15) 0.5779(4) 0.0318(15) Uani d 1 . .
H H13A 0.306332 0.936823 0.617770 0.038 Uiso calc 1 . .
C C10B 0.6250(2) 0.0474(14) 0.2012(4) 0.0352(17) Uani d 1 . .
H H10B 0.627872 -0.096770 0.164073 0.042 Uiso calc 1 . .
C C12B 0.65732(17) 0.3528(14) 0.2939(3) 0.0245(13) Uani d 1 . .
C C16A 0.2976(2) 1.4619(15) 0.4627(4) 0.0407(19) Uani d 1 . .
H H16A 0.295169 1.598838 0.423940 0.049 Uiso calc 1 . .
C C14B 0.72996(19) 0.3336(16) 0.3108(3) 0.0366(16) Uani d 1 . .
H H14B 0.753507 0.392677 0.336718 0.044 Uiso calc 1 . .
C C15B 0.7339(2) 0.1396(18) 0.2533(4) 0.0439(18) Uani d 1 . .
H H15B 0.760132 0.072960 0.238667 0.053 Uiso calc 1 . .
C C16B 0.6999(2) 0.0451(16) 0.2179(4) 0.0404(19) Uani d 1 . .
H H16B 0.702620 -0.093672 0.179603 0.048 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
Cl1A 0.0279(10) 0.0326(10) 0.0379(12) -0.0041(7) 0.0076(7) 0.0030(7)
Cl1B 0.0341(11) 0.0507(13) 0.0343(12) -0.0168(8) -0.0114(7) -0.0005(8)
O1B 0.019(2) 0.040(3) 0.032(3) 0.0019(18) -0.007(2) -0.007(2)
O1A 0.019(2) 0.037(3) 0.033(3) 0.0005(19) -0.001(2) 0.000(2)
O2A 0.017(2) 0.043(3) 0.038(3) -0.001(2) -0.005(2) 0.008(2)
N1A 0.014(3) 0.023(3) 0.027(3) -0.002(2) 0.000(2) -0.004(2)
N2A 0.020(2) 0.025(3) 0.026(3) 0.000(2) -0.007(2) -0.004(2)
O2B 0.020(2) 0.045(3) 0.032(3) -0.008(2) 0.0028(19) -0.010(2)
C3A 0.025(3) 0.030(4) 0.027(3) 0.006(3) -0.005(2) -0.001(3)
C4A 0.033(4) 0.025(3) 0.021(3) 0.009(3) 0.001(3) 0.004(3)
N1B 0.018(3) 0.029(3) 0.020(3) 0.003(2) -0.005(2) 0.001(2)
C5A 0.029(3) 0.022(3) 0.028(3) 0.004(3) 0.007(3) -0.003(3)
N2B 0.019(2) 0.024(3) 0.017(2) 0.002(2) -0.0003(19) 0.004(2)
C11A 0.029(3) 0.031(3) 0.026(3) 0.005(3) -0.008(3) -0.006(3)
C6A 0.021(3) 0.017(3) 0.025(3) -0.001(2) -0.003(2) -0.006(3)
C1A 0.022(3) 0.017(3) 0.020(3) 0.005(2) -0.003(3) 0.000(2)
C12A 0.027(3) 0.022(3) 0.023(3) 0.000(3) -0.004(2) -0.001(3)
C2A 0.019(3) 0.023(3) 0.028(3) 0.001(3) -0.002(2) -0.004(3)
C9A 0.035(4) 0.020(3) 0.030(4) 0.001(3) 0.007(3) 0.001(3)
C7A 0.023(3) 0.012(3) 0.019(3) 0.000(2) -0.002(2) -0.001(3)
C1B 0.022(4) 0.022(4) 0.021(3) -0.001(3) -0.003(3) 0.003(2)
C8A 0.027(3) 0.018(3) 0.021(3) -0.005(3) 0.000(2) -0.006(3)
C11B 0.030(3) 0.026(3) 0.025(3) 0.007(3) 0.002(2) 0.004(3)
C10A 0.041(4) 0.024(3) 0.023(3) 0.004(3) -0.002(3) 0.000(3)
C7B 0.021(3) 0.023(4) 0.018(3) -0.001(3) -0.003(2) 0.007(3)
C6B 0.023(3) 0.031(3) 0.022(3) 0.001(3) -0.002(2) 0.006(3)
C9B 0.035(4) 0.038(4) 0.018(3) -0.003(3) -0.008(3) -0.005(3)
C8B 0.027(3) 0.027(3) 0.020(3) 0.004(3) -0.002(2) 0.005(3)
C2B 0.021(3) 0.027(3) 0.023(3) -0.005(3) -0.003(2) 0.003(3)
C3B 0.025(3) 0.030(4) 0.026(3) 0.000(3) 0.005(2) -0.004(3)
C4B 0.037(4) 0.033(3) 0.021(3) -0.008(3) -0.003(3) -0.002(3)
C13B 0.024(3) 0.038(4) 0.034(4) 0.000(3) -0.001(3) 0.001(3)
C14A 0.023(3) 0.053(5) 0.058(5) 0.000(3) -0.004(3) -0.004(4)
C5B 0.020(3) 0.026(3) 0.022(3) -0.008(2) -0.009(2) 0.008(3)
C15A 0.026(4) 0.049(5) 0.061(5) 0.012(3) -0.017(3) 0.004(4)
C13A 0.024(3) 0.037(4) 0.035(4) 0.001(3) -0.001(3) 0.000(3)
C10B 0.049(5) 0.035(4) 0.022(3) 0.005(3) -0.001(3) -0.008(3)
C12B 0.023(3) 0.028(3) 0.022(3) 0.004(3) 0.002(3) 0.008(3)
C16A 0.044(5) 0.041(4) 0.037(4) 0.009(3) -0.019(3) 0.001(3)
C14B 0.021(3) 0.048(4) 0.041(4) 0.002(3) -0.004(3) 0.007(4)
C15B 0.026(4) 0.055(5) 0.051(5) 0.012(3) 0.008(3) 0.010(4)
C16B 0.041(4) 0.040(4) 0.040(4) 0.011(3) 0.008(3) -0.002(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'
Cl Cl 0.1484 0.1585 '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
C2A O2A H2A . . 111(5) ?
N2A N1A H1A . . 119(4) ?
N2A N1A C1A . . 119.2(5) ?
C1A N1A H1A . . 121(4) ?
N1A N2A C7A . . 120.2(5) ?
C2B O2B H2B . . 102(5) ?
C4A C3A H3A . . 119.2 ?
C2A C3A H3A . . 119.2 ?
C2A C3A C4A . . 121.6(6) ?
C3A C4A H4A . . 120.9 ?
C5A C4A C3A . . 118.2(6) ?
C5A C4A H4A . . 120.9 ?
N2B N1B H1B . . 121(4) ?
N2B N1B C1B . . 119.1(5) ?
C1B N1B H1B . . 120(4) ?
C4A C5A Cl1A . . 119.1(5) ?
C6A C5A Cl1A . . 118.4(5) ?
C6A C5A C4A . . 122.5(5) ?
N1B N2B C7B . . 119.6(5) ?
C12A C11A C10A . . 119.4(5) ?
C16A C11A C12A . . 118.9(6) ?
C16A C11A C10A . . 121.6(6) ?
C5A C6A H6A . . 120.7 ?
C5A C6A C1A . . 118.5(5) ?
C1A C6A H6A . . 120.7 ?
N1A C1A C2A . . 117.6(5) ?
C6A C1A N1A . . 121.8(5) ?
C6A C1A C2A . . 120.6(5) ?
C11A C12A C7A . . 118.5(5) ?
C13A C12A C11A . . 119.1(6) ?
C13A C12A C7A . . 122.4(5) ?
O2A C2A C3A . . 124.8(5) ?
O2A C2A C1A . . 116.5(5) ?
C3A C2A C1A . . 118.7(5) ?
C8A C9A H9A . . 119.0 ?
C10A C9A H9A . . 119.0 ?
C10A C9A C8A . . 122.0(6) ?
N2A C7A C12A . . 115.7(6) ?
N2A C7A C8A . . 123.1(6) ?
C12A C7A C8A . . 121.2(5) ?
N1B C1B C6B . . 121.0(5) ?
C2B C1B N1B . . 119.1(5) ?
C2B C1B C6B . . 119.9(5) ?
O1A C8A C9A . . 122.6(5) ?
O1A C8A C7A . . 120.9(6) ?
C9A C8A C7A . . 116.5(5) ?
C12B C11B C10B . . 119.0(5) ?
C16B C11B C10B . . 121.9(6) ?
C16B C11B C12B . . 119.1(6) ?
C11A C10A H10A . . 118.8 ?
C9A C10A C11A . . 122.3(6) ?
C9A C10A H10A . . 118.8 ?
N2B C7B C8B . . 125.0(6) ?
N2B C7B C12B . . 114.4(6) ?
C8B C7B C12B . . 120.6(5) ?
C1B C6B H6B . . 120.6 ?
C5B C6B C1B . . 118.8(5) ?
C5B C6B H6B . . 120.6 ?
C8B C9B H9B . . 119.8 ?
C10B C9B H9B . . 119.8 ?
C10B C9B C8B . . 120.5(6) ?
O1B C8B C7B . . 120.9(6) ?
O1B C8B C9B . . 121.2(5) ?
C9B C8B C7B . . 118.0(5) ?
O2B C2B C1B . . 116.4(5) ?
O2B C2B C3B . . 123.3(5) ?
C3B C2B C1B . . 120.3(5) ?
C2B C3B H3B . . 119.8 ?
C2B C3B C4B . . 120.3(5) ?
C4B C3B H3B . . 119.8 ?
C3B C4B H4B . . 120.7 ?
C5B C4B C3B . . 118.6(6) ?
C5B C4B H4B . . 120.7 ?
C12B C13B H13B . . 120.0 ?
C14B C13B H13B . . 120.0 ?
C14B C13B C12B . . 120.1(6) ?
C15A C14A H14A . . 119.2 ?
C13A C14A H14A . . 119.2 ?
C13A C14A C15A . . 121.6(7) ?
C6B C5B Cl1B . . 118.9(5) ?
C6B C5B C4B . . 122.2(5) ?
C4B C5B Cl1B . . 118.9(5) ?
C14A C15A H15A . . 120.3 ?
C16A C15A C14A . . 119.5(6) ?
C16A C15A H15A . . 120.3 ?
C12A C13A H13A . . 120.2 ?
C14A C13A C12A . . 119.6(7) ?
C14A C13A H13A . . 120.2 ?
C11B C10B H10B . . 118.2 ?
C9B C10B C11B . . 123.5(6) ?
C9B C10B H10B . . 118.2 ?
C11B C12B C7B . . 118.5(5) ?
C13B C12B C11B . . 119.1(5) ?
C13B C12B C7B . . 122.4(6) ?
C11A C16A H16A . . 119.4 ?
C15A C16A C11A . . 121.2(7) ?
C15A C16A H16A . . 119.4 ?
C13B C14B H14B . . 119.5 ?
C13B C14B C15B . . 120.9(6) ?
C15B C14B H14B . . 119.5 ?
C14B C15B H15B . . 120.3 ?
C16B C15B C14B . . 119.5(6) ?
C16B C15B H15B . . 120.3 ?
C11B C16B H16B . . 119.4 ?
C15B C16B C11B . . 121.2(7) ?
C15B C16B H16B . . 119.4 ?
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
Cl1A C5A . 1.751(6) ?
Cl1B C5B . 1.753(6) ?
O1B C8B . 1.271(7) ?
O1A C8A . 1.262(7) ?
O2A H2A . 0.834(14) ?
O2A C2A . 1.350(7) ?
N1A H1A . 0.891(14) ?
N1A N2A . 1.307(5) ?
N1A C1A . 1.397(7) ?
N2A C7A . 1.338(7) ?
O2B H2B . 0.842(14) ?
O2B C2B . 1.370(7) ?
C3A H3A . 0.9500 ?
C3A C4A . 1.388(8) ?
C3A C2A . 1.370(8) ?
C4A H4A . 0.9500 ?
C4A C5A . 1.387(8) ?
N1B H1B . 0.885(14) ?
N1B N2B . 1.307(5) ?
N1B C1B . 1.400(7) ?
C5A C6A . 1.369(8) ?
N2B C7B . 1.329(7) ?
C11A C12A . 1.420(8) ?
C11A C10A . 1.426(9) ?
C11A C16A . 1.413(9) ?
C6A H6A . 0.9500 ?
C6A C1A . 1.387(8) ?
C1A C2A . 1.415(8) ?
C12A C7A . 1.454(9) ?
C12A C13A . 1.409(9) ?
C9A H9A . 0.9500 ?
C9A C8A . 1.443(8) ?
C9A C10A . 1.359(8) ?
C7A C8A . 1.455(9) ?
C1B C6B . 1.405(8) ?
C1B C2B . 1.383(8) ?
C11B C10B . 1.433(9) ?
C11B C12B . 1.405(8) ?
C11B C16B . 1.402(9) ?
C10A H10A . 0.9500 ?
C7B C8B . 1.443(9) ?
C7B C12B . 1.469(9) ?
C6B H6B . 0.9500 ?
C6B C5B . 1.360(8) ?
C9B H9B . 0.9500 ?
C9B C8B . 1.433(8) ?
C9B C10B . 1.355(9) ?
C2B C3B . 1.373(8) ?
C3B H3B . 0.9500 ?
C3B C4B . 1.393(8) ?
C4B H4B . 0.9500 ?
C4B C5B . 1.382(8) ?
C13B H13B . 0.9500 ?
C13B C12B . 1.397(8) ?
C13B C14B . 1.381(9) ?
C14A H14A . 0.9500 ?
C14A C15A . 1.399(10) ?
C14A C13A . 1.374(9) ?
C15A H15A . 0.9500 ?
C15A C16A . 1.356(10) ?
C13A H13A . 0.9500 ?
C10B H10B . 0.9500 ?
C16A H16A . 0.9500 ?
C14B H14B . 0.9500 ?
C14B C15B . 1.386(10) ?
C15B H15B . 0.9500 ?
C15B C16B . 1.364(10) ?
C16B H16B . 0.9500 ?
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
N1A H1A O1A . 0.89(4) 1.86(5) 2.550(7) 133(4) yes
N1A H1A O2A . 0.89(4) 2.35(5) 2.666(6) 101(4) yes
N1B H1B O1B . 0.88(4) 1.91(5) 2.584(6) 132(4) yes
N1B H1B O2B . 0.88(4) 2.34(4) 2.673(6) 103(4) yes
O2A H2A O1B 2_565 0.84(5) 1.85(5) 2.674(6) 168(5) yes
O2B H2B O1A . 0.85(6) 1.82(6) 2.656(7) 173(6) 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
Cl1A C5A C6A C1A . . . . -179.1(4) ?
N1A N2A C7A C12A . . . . -178.5(5) ?
N1A N2A C7A C8A . . . . 1.3(8) ?
N1A C1A C2A O2A . . . . 0.4(8) ?
N1A C1A C2A C3A . . . . 179.1(5) ?
N2A N1A C1A C6A . . . . 12.3(8) ?
N2A N1A C1A C2A . . . . -168.4(5) ?
N2A C7A C8A O1A . . . . 1.4(9) ?
N2A C7A C8A C9A . . . . 179.3(5) ?
O2B C2B C3B C4B . . . . -179.1(6) ?
C3A C4A C5A Cl1A . . . . 178.9(4) ?
C3A C4A C5A C6A . . . . 0.2(9) ?
C4A C3A C2A O2A . . . . 180.0(6) ?
C4A C3A C2A C1A . . . . 1.3(9) ?
C4A C5A C6A C1A . . . . -0.4(8) ?
N1B N2B C7B C8B . . . . 4.1(9) ?
N1B N2B C7B C12B . . . . -178.9(5) ?
N1B C1B C6B C5B . . . . -179.3(5) ?
N1B C1B C2B O2B . . . . -1.7(8) ?
N1B C1B C2B C3B . . . . 178.6(5) ?
C5A C6A C1A N1A . . . . -179.6(5) ?
C5A C6A C1A C2A . . . . 1.1(8) ?
N2B N1B C1B C6B . . . . 8.3(8) ?
N2B N1B C1B C2B . . . . -170.3(5) ?
N2B C7B C8B O1B . . . . -2.2(9) ?
N2B C7B C8B C9B . . . . 177.5(5) ?
N2B C7B C12B C11B . . . . -175.8(5) ?
N2B C7B C12B C13B . . . . 4.0(8) ?
C11A C12A C7A N2A . . . . -177.1(5) ?
C11A C12A C7A C8A . . . . 3.1(8) ?
C11A C12A C13A C14A . . . . 2.1(9) ?
C6A C1A C2A O2A . . . . 179.7(5) ?
C6A C1A C2A C3A . . . . -1.5(9) ?
C1A N1A N2A C7A . . . . 179.4(5) ?
C12A C11A C10A C9A . . . . 2.3(9) ?
C12A C11A C16A C15A . . . . 0.1(10) ?
C12A C7A C8A O1A . . . . -178.8(5) ?
C12A C7A C8A C9A . . . . -0.9(8) ?
C2A C3A C4A C5A . . . . -0.7(9) ?
C7A C12A C13A C14A . . . . -178.6(6) ?
C1B N1B N2B C7B . . . . 178.5(5) ?
C1B C6B C5B Cl1B . . . . -178.2(4) ?
C1B C6B C5B C4B . . . . 1.0(8) ?
C1B C2B C3B C4B . . . . 0.6(9) ?
C8A C9A C10A C11A . . . . 0.0(10) ?
C10A C11A C12A C7A . . . . -3.7(8) ?
C10A C11A C12A C13A . . . . 175.7(6) ?
C10A C11A C16A C15A . . . . -177.9(6) ?
C10A C9A C8A O1A . . . . 177.1(6) ?
C10A C9A C8A C7A . . . . -0.6(8) ?
C6B C1B C2B O2B . . . . 179.6(5) ?
C6B C1B C2B C3B . . . . -0.1(9) ?
C8B C7B C12B C11B . . . . 1.5(8) ?
C8B C7B C12B C13B . . . . -178.8(6) ?
C8B C9B C10B C11B . . . . -0.4(10) ?
C2B C1B C6B C5B . . . . -0.7(8) ?
C2B C3B C4B C5B . . . . -0.3(9) ?
C3B C4B C5B Cl1B . . . . 178.6(5) ?
C3B C4B C5B C6B . . . . -0.6(9) ?
C13B C14B C15B C16B . . . . -2.7(11) ?
C14A C15A C16A C11A . . . . 2.5(11) ?
C15A C14A C13A C12A . . . . 0.6(11) ?
C13A C12A C7A N2A . . . . 3.6(8) ?
C13A C12A C7A C8A . . . . -176.3(6) ?
C13A C14A C15A C16A . . . . -2.9(11) ?
C10B C11B C12B C7B . . . . -3.0(9) ?
C10B C11B C12B C13B . . . . 177.2(6) ?
C10B C11B C16B C15B . . . . -178.7(6) ?
C10B C9B C8B O1B . . . . 178.6(6) ?
C10B C9B C8B C7B . . . . -1.2(8) ?
C12B C11B C10B C9B . . . . 2.6(10) ?
C12B C11B C16B C15B . . . . -0.4(10) ?
C12B C7B C8B O1B . . . . -179.1(5) ?
C12B C7B C8B C9B . . . . 0.6(8) ?
C12B C13B C14B C15B . . . . 1.1(10) ?
C16A C11A C12A C7A . . . . 178.2(6) ?
C16A C11A C12A C13A . . . . -2.4(9) ?
C16A C11A C10A C9A . . . . -179.7(6) ?
C14B C13B C12B C11B . . . . 0.8(9) ?
C14B C13B C12B C7B . . . . -179.0(6) ?
C14B C15B C16B C11B . . . . 2.3(11) ?
C16B C11B C10B C9B . . . . -179.1(6) ?
C16B C11B C12B C7B . . . . 178.7(6) ?
C16B C11B C12B C13B . . . . -1.1(9) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.677(2)
2 0.323(2)
_cod_database_fobs_code 2243841