#------------------------------------------------------------------------------
#$Date: 2023-07-06 20:18:07 +0200 (Thu, 06 Jul 2023) $
#$Revision: 285051 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022768.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_2022768
loop_
_publ_author_name
'Radhakrishnan, Rengaraj'
'Mustaphi, Nour El Hoda'
'Sebbar, Nada Kheira'
'Mague, Joel T.'
'Thiruvalluvar, Aravazhi Amalan'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
(E)-benzo[d][1,3]dioxole-5-carbaldehyde oxime.
;
_journal_coeditor_code HB8064
_journal_issue 'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 545
_journal_page_last 548
_journal_paper_doi 10.1107/S2056989023004139
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C8 H7 N O3'
_chemical_formula_moiety 'C8 H7 N O3'
_chemical_formula_sum 'C8 H7 N O3'
_chemical_formula_weight 165.15
_chemical_name_systematic
;
(E)-Benzo[d][1,3]dioxole-5-carbaldehyde oxime
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 117.238(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 6.8724(14)
_cell_length_b 33.502(7)
_cell_length_c 7.3449(15)
_cell_measurement_reflns_used 6661
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 28.126
_cell_measurement_theta_min 2.432
_cell_volume 1503.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012), PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015b), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker SMART APEX CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0479
_diffrn_reflns_av_unetI/netI 0.0473
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 43
_diffrn_reflns_limit_k_min -45
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 28032
_diffrn_reflns_theta_full 28.650
_diffrn_reflns_theta_max 28.677
_diffrn_reflns_theta_min 2.432
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.114
_exptl_absorpt_correction_T_max 0.99
_exptl_absorpt_correction_T_min 0.82
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.459
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 688
_exptl_crystal_size_max 0.355
_exptl_crystal_size_mid 0.166
_exptl_crystal_size_min 0.097
_refine_diff_density_max 0.310
_refine_diff_density_min -0.193
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 217
_refine_ls_number_reflns 3858
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.047
_refine_ls_R_factor_all 0.0659
_refine_ls_R_factor_gt 0.0458
_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^)+(0.0621P)^2^+0.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1178
_refine_ls_wR_factor_ref 0.1265
_reflns_number_gt 2836
_reflns_number_total 3858
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8064sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022768.cif.'
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2022768
_cod_database_fobs_code 2022768
_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 0.961
_shelx_estimated_absorpt_t_max 0.989
_shelx_hkl_file
;
1 0 0 0.00 0.20
1 0 0 0.10 0.20
1 0 0 0.30 0.20
-1 0 0 -0.40 0.20
-1 0 0 0.00 0.20
1 0 0 0.10 0.20
-1 0 0 -0.10 0.20
2 0 0 20.90 2.30
-2 0 0 21.80 2.30
2 0 0 23.20 2.30
-2 0 0 19.90 2.30
2 0 0 21.20 2.30
-2 0 0 18.60 2.30
2 0 0 20.00 2.30
3 0 0 0.40 0.60
3 0 0 0.70 0.50
3 0 0 0.10 0.50
3 0 0 0.60 0.50
-3 0 0 -0.40 0.50
-3 0 0 -0.10 0.50
-3 0 0 0.30 0.60
4 0 0 23.60 3.00
4 0 0 26.10 3.00
-4 0 0 24.70 3.10
-4 0 0 24.10 3.00
4 0 0 33.10 3.10
4 0 0 26.80 3.10
-4 0 0 28.00 3.00
5 0 0 -1.20 1.00
-5 0 0 -0.80 1.10
-5 0 0 0.30 0.90
5 0 0 -0.60 0.90
5 0 0 -0.30 0.90
6 0 0 101.79 11.30
6 0 0 102.99 11.20
7 0 0 1.70 1.60
7 0 0 -0.90 1.70
8 0 0 1.70 2.90
8 0 0 2.70 2.20
-1 -1 0 175.78 18.70
1 -1 0 170.38 18.70
1 -1 0 175.68 18.70
1 -1 0 170.38 18.70
-1 -1 0 176.68 18.70
1 1 0 172.68 18.70
-1 1 0 173.58 18.70
1 1 0 178.28 18.70
-1 1 0 174.88 18.70
-1 1 0 180.98 18.70
1 1 0 161.58 18.70
2 -1 0 282.97 30.60
-2 -1 0 293.27 30.60
2 -1 0 286.97 30.60
-2 -1 0 285.57 30.60
-2 -1 0 297.07 30.60
2 -1 0 291.67 30.60
2 -1 0 271.87 30.60
-2 1 0 291.67 30.60
-2 1 0 289.47 30.60
2 1 0 280.27 30.60
2 1 0 266.37 30.60
-2 1 0 289.07 30.60
2 1 0 276.47 30.60
2 1 0 275.77 30.60
-3 -1 0 89.69 9.70
-3 -1 0 90.19 9.80
3 -1 0 89.09 9.70
3 -1 0 92.99 9.80
3 -1 0 86.99 9.70
3 -1 0 91.39 9.80
-3 -1 0 94.49 9.70
3 1 0 90.49 9.70
-3 1 0 87.19 9.80
3 1 0 91.19 9.80
-3 1 0 91.29 9.70
3 1 0 89.89 9.80
3 1 0 86.19 9.70
-3 1 0 88.99 9.70
-4 -1 0 71.59 7.50
4 -1 0 65.69 7.50
-4 -1 0 69.39 7.50
4 -1 0 75.29 7.60
-4 -1 0 69.39 7.60
4 -1 0 71.99 7.60
4 -1 0 64.19 7.50
4 1 0 63.39 7.60
4 1 0 66.09 7.50
4 1 0 63.09 7.50
4 1 0 70.09 7.60
-4 1 0 77.29 7.50
-4 1 0 67.39 7.60
-4 1 0 71.89 7.50
-5 -1 0 19.60 2.70
5 -1 0 19.00 2.50
-5 -1 0 24.80 2.60
5 -1 0 20.00 2.50
5 -1 0 21.60 2.70
5 1 0 20.60 2.50
5 1 0 22.30 2.70
-5 1 0 19.50 2.70
-5 1 0 22.70 2.60
5 1 0 17.60 2.50
6 -1 0 14.20 2.40
6 -1 0 19.60 2.60
6 1 0 15.50 2.40
6 1 0 20.20 2.70
6 1 0 19.80 2.70
7 -1 0 11.90 2.60
7 -1 0 14.90 2.20
7 1 0 7.50 2.10
7 1 0 14.40 2.40
8 -1 0 9.30 3.10
8 -1 0 11.40 2.70
8 1 0 10.10 2.50
8 1 0 13.10 3.30
1 -2 0 1.30 0.30
1 -2 0 0.80 0.20
-1 -2 0 0.80 0.20
1 -2 0 0.70 0.20
1 -2 0 1.40 0.20
-1 -2 0 1.10 0.20
1 2 0 1.10 0.20
1 2 0 1.20 0.30
-1 2 0 0.60 0.20
-1 2 0 0.20 0.20
-1 2 0 0.70 0.30
1 2 0 0.50 0.20
-2 -2 0 0.10 0.40
2 -2 0 -0.20 0.30
2 -2 0 -0.10 0.30
-2 -2 0 -0.40 0.30
2 -2 0 0.00 0.40
-2 -2 0 0.20 0.30
2 -2 0 0.10 0.40
2 2 0 0.20 0.30
2 2 0 1.50 0.40
-2 2 0 0.00 0.30
2 2 0 -0.10 0.30
-2 2 0 -0.20 0.30
2 2 0 0.30 0.30
-2 2 0 0.50 0.40
3 -2 0 91.89 9.30
3 -2 0 84.59 9.30
3 -2 0 84.19 9.30
3 -2 0 82.69 9.20
-3 -2 0 85.79 9.30
-3 -2 0 87.99 9.30
-3 -2 0 88.89 9.30
-3 2 0 91.39 9.30
3 2 0 83.49 9.30
3 2 0 80.59 9.20
3 2 0 84.99 9.30
-3 2 0 82.79 9.30
-3 2 0 86.79 9.30
3 2 0 81.79 9.30
-4 -2 0 0.30 0.70
4 -2 0 0.40 0.80
4 -2 0 -0.10 0.80
-4 -2 0 -0.20 0.70
4 -2 0 -0.20 0.70
4 -2 0 -0.30 0.60
-4 -2 0 -0.80 0.80
-4 2 0 0.30 0.70
-4 2 0 0.90 0.70
4 2 0 -0.80 0.80
-4 2 0 0.60 0.80
4 2 0 0.90 0.70
4 2 0 0.30 0.90
4 2 0 0.00 0.60
-5 -2 0 40.80 4.20
5 -2 0 36.20 3.90
5 -2 0 31.40 3.80
-5 -2 0 37.30 3.80
5 -2 0 32.30 3.70
-5 2 0 30.50 3.80
-5 2 0 30.30 3.90
5 2 0 34.30 3.80
5 2 0 27.70 3.80
5 2 0 30.60 3.70
6 -2 0 33.50 4.40
6 -2 0 33.50 4.40
6 2 0 38.00 4.40
6 2 0 44.30 4.50
6 2 0 37.90 4.60
7 -2 0 0.50 2.10
7 -2 0 3.80 1.70
7 2 0 2.40 1.60
7 2 0 2.00 2.00
8 -2 0 0.60 2.50
8 2 0 4.40 2.90
8 2 0 -1.20 2.00
0 -3 0 -0.10 0.10
0 -3 0 0.10 0.10
0 3 0 0.10 0.10
1 -3 0 198.08 20.50
1 -3 0 192.58 20.50
-1 -3 0 185.48 20.50
-1 -3 0 191.88 20.50
1 3 0 182.18 20.50
-1 3 0 194.58 20.50
1 3 0 189.08 20.50
-1 3 0 193.98 20.50
2 -3 0 622.84 66.89
2 -3 0 611.44 66.89
2 -3 0 638.74 66.89
-2 -3 0 614.14 66.89
-2 -3 0 663.63 66.89
2 -3 0 625.64 66.89
2 3 0 559.74 66.89
-2 3 0 644.24 66.89
-2 3 0 636.04 66.89
2 3 0 605.84 66.89
2 3 0 620.94 66.89
-2 3 0 630.94 66.89
2 3 0 608.74 66.89
3 -3 0 1.00 0.60
-3 -3 0 0.60 0.40
-3 -3 0 0.60 0.70
3 -3 0 -0.60 0.50
3 -3 0 0.50 0.60
-3 -3 0 0.40 0.50
3 -3 0 0.30 0.40
3 3 0 0.30 0.50
-3 3 0 0.70 0.50
3 3 0 0.90 0.60
-3 3 0 0.20 0.50
3 3 0 0.50 0.50
-3 3 0 0.50 0.60
3 3 0 -0.20 0.60
-4 -3 0 43.60 5.20
-4 -3 0 50.69 5.10
4 -3 0 46.30 5.10
-4 -3 0 45.90 5.10
4 -3 0 49.30 5.20
4 -3 0 49.10 5.10
4 -3 0 51.79 5.10
4 3 0 44.40 5.10
-4 3 0 40.00 5.10
4 3 0 43.30 5.10
-4 3 0 50.79 5.10
4 3 0 44.30 5.20
-4 3 0 41.50 5.10
4 3 0 42.30 5.10
5 -3 0 9.60 1.50
-5 -3 0 10.80 1.60
5 -3 0 11.90 1.80
5 -3 0 9.10 1.50
5 3 0 8.10 1.50
-5 3 0 7.00 1.60
-5 3 0 9.90 1.70
5 3 0 12.90 1.70
5 3 0 11.50 1.50
6 -3 0 304.97 30.80
6 -3 0 283.37 30.80
6 3 0 261.57 30.80
6 3 0 286.27 30.80
-6 3 0 295.77 30.80
6 3 0 277.97 30.70
7 -3 0 1.30 2.70
7 -3 0 -1.00 1.80
7 3 0 -1.40 2.00
7 3 0 0.30 1.50
8 -3 0 -0.60 2.90
8 3 0 -1.40 2.00
0 -4 0 194.88 21.60
0 4 0 199.98 21.60
0 4 0 210.28 21.70
0 4 0 201.08 21.60
-1 -4 0 412.16 44.70
1 -4 0 430.96 44.70
-1 -4 0 412.36 44.70
1 -4 0 435.36 44.70
-1 4 0 426.56 44.70
1 4 0 404.76 44.70
-1 4 0 398.96 44.70
1 4 0 400.36 44.70
1 4 0 415.76 44.70
-2 -4 0 387.36 42.80
-2 -4 0 414.26 42.80
2 -4 0 414.46 42.80
2 -4 0 389.66 42.80
2 -4 0 409.86 42.80
2 -4 0 405.06 42.80
2 4 0 360.56 42.80
-2 4 0 402.26 42.80
-2 4 0 401.26 42.80
-2 4 0 398.16 42.80
2 4 0 401.86 42.80
2 4 0 389.16 42.80
3 -4 0 7.00 1.00
-3 -4 0 4.90 1.00
3 -4 0 5.40 0.90
3 -4 0 6.50 1.00
-3 -4 0 8.80 1.00
3 -4 0 5.70 1.00
-3 -4 0 5.80 0.90
-3 4 0 5.60 1.00
3 4 0 7.50 0.90
-3 4 0 8.80 1.00
3 4 0 5.60 0.90
3 4 0 9.80 1.00
-3 4 0 5.60 1.00
3 4 0 6.80 1.00
4 -4 0 36.20 3.60
4 -4 0 28.80 3.50
4 -4 0 35.80 3.60
4 -4 0 26.20 3.60
-4 -4 0 27.50 3.60
-4 -4 0 27.10 3.50
-4 -4 0 34.20 3.60
-4 4 0 33.10 3.60
4 4 0 31.70 3.50
4 4 0 29.90 3.50
-4 4 0 37.50 3.60
-4 4 0 29.40 3.60
4 4 0 31.20 3.50
5 -4 0 33.40 3.60
5 -4 0 30.30 3.50
-5 -4 0 29.40 3.50
-5 4 0 28.90 3.50
5 4 0 28.00 3.50
-5 4 0 30.00 3.50
5 4 0 29.70 3.50
5 4 0 27.70 3.50
6 -4 0 0.90 1.30
6 -4 0 1.40 1.60
-6 4 0 1.70 1.60
6 4 0 0.00 1.30
6 4 0 1.70 1.20
6 4 0 2.20 1.60
7 -4 0 31.20 4.20
7 4 0 31.80 3.90
7 4 0 29.70 4.10
8 -4 0 3.50 2.60
8 4 0 -0.50 2.00
0 -5 0 0.50 0.20
0 -5 0 0.00 0.20
0 -5 0 0.10 0.10
0 5 0 0.30 0.20
0 5 0 0.10 0.10
0 5 0 0.00 0.10
0 5 0 -0.30 0.20
0 5 0 -0.20 0.10
1 -5 0 554.04 61.99
-1 -5 0 591.44 61.99
-1 -5 0 597.64 61.99
1 -5 0 592.44 61.99
1 5 0 577.94 61.99
-1 5 0 588.04 61.99
1 5 0 541.45 61.99
-1 5 0 581.64 61.99
1 5 0 564.54 61.99
-2 -5 0 340.57 36.30
-2 -5 0 338.37 36.40
2 -5 0 357.46 36.40
2 -5 0 350.26 36.40
2 -5 0 350.86 36.40
-2 -5 0 333.17 36.30
2 -5 0 346.77 36.30
2 5 0 326.47 36.30
2 5 0 334.47 36.30
-2 5 0 346.47 36.40
-2 5 0 337.07 36.30
-2 5 0 335.47 36.40
2 5 0 293.47 36.40
-3 -5 0 212.68 22.30
3 -5 0 206.08 22.30
3 -5 0 219.18 22.30
3 -5 0 216.08 22.30
-3 -5 0 198.58 22.30
3 -5 0 212.08 22.30
-3 -5 0 215.98 22.30
-3 5 0 208.48 22.30
3 5 0 196.18 22.30
3 5 0 186.98 22.30
-3 5 0 212.58 22.30
3 5 0 203.98 22.30
3 5 0 194.78 22.30
-3 5 0 215.48 22.30
4 -5 0 8.80 1.40
4 -5 0 6.90 1.30
-4 -5 0 11.40 1.30
-4 -5 0 9.60 1.30
4 -5 0 10.20 1.30
-4 -5 0 8.90 1.50
4 -5 0 12.20 1.50
4 5 0 9.80 1.40
4 5 0 9.10 1.30
4 5 0 6.00 1.20
-4 5 0 11.60 1.40
-4 5 0 10.20 1.30
-4 5 0 7.70 1.40
-5 -5 0 54.19 6.80
5 -5 0 75.29 6.90
5 -5 0 61.99 6.80
-5 5 0 58.29 6.80
5 5 0 62.79 6.80
5 5 0 64.29 6.80
5 5 0 58.39 6.80
-5 5 0 56.19 6.80
6 -5 0 11.90 1.90
6 -5 0 8.30 2.00
6 5 0 10.30 1.80
-6 5 0 6.40 1.90
6 5 0 10.40 1.60
6 5 0 12.10 2.00
7 -5 0 83.69 9.80
7 5 0 86.39 9.70
7 5 0 90.99 9.80
8 -5 0 -0.10 2.90
8 5 0 -1.70 1.90
0 -6 0 77.69 8.30
0 -6 0 72.99 8.30
0 -6 0 77.29 8.30
0 -6 0 77.49 8.30
0 6 0 82.19 8.40
0 6 0 79.59 8.30
0 6 0 78.49 8.30
0 6 0 75.29 8.30
1 -6 0 10.20 1.20
-1 -6 0 11.40 1.20
-1 -6 0 10.80 1.20
1 -6 0 11.30 1.20
1 6 0 11.70 1.20
1 6 0 10.00 1.20
-1 6 0 10.50 1.30
-1 6 0 10.40 1.20
1 6 0 10.60 1.20
-2 -6 0 174.68 19.20
2 -6 0 181.18 19.20
2 -6 0 171.68 19.30
2 -6 0 186.18 19.20
-2 -6 0 181.88 19.20
2 -6 0 187.58 19.20
-2 6 0 174.98 19.20
2 6 0 174.78 19.20
2 6 0 180.78 19.30
2 6 0 165.58 19.20
-2 6 0 183.68 19.30
-3 -6 0 245.98 25.60
3 -6 0 240.08 25.60
3 -6 0 241.88 25.60
-3 -6 0 247.18 25.60
3 -6 0 249.48 25.60
-3 -6 0 251.17 25.60
3 -6 0 242.78 25.60
3 6 0 235.08 25.60
-3 6 0 236.08 25.60
3 6 0 207.48 25.60
-3 6 0 245.48 25.60
3 6 0 230.78 25.60
-3 6 0 232.18 25.60
3 6 0 217.18 25.60
-4 -6 0 76.69 8.50
4 -6 0 81.19 8.40
-4 -6 0 72.49 8.50
4 -6 0 72.79 8.50
4 -6 0 84.89 8.50
4 -6 0 77.09 8.50
-4 -6 0 79.19 8.50
-4 6 0 72.39 8.50
4 6 0 74.79 8.40
-4 6 0 86.29 8.50
-4 6 0 75.19 8.50
4 6 0 83.59 8.50
4 6 0 74.09 8.50
5 -6 0 5.60 1.30
5 -6 0 8.60 1.80
5 -6 0 5.40 1.40
-5 -6 0 7.00 1.30
-5 6 0 5.50 1.30
5 6 0 7.20 1.20
-5 6 0 4.20 1.30
5 6 0 7.20 1.30
5 6 0 7.60 1.30
6 -6 0 22.20 3.00
-6 -6 0 17.70 2.70
6 6 0 25.70 2.90
6 6 0 19.50 2.70
-6 6 0 21.90 2.80
6 6 0 17.60 2.60
7 -6 0 -1.50 2.10
7 6 0 4.10 1.50
7 6 0 4.00 1.80
8 -6 0 1.30 3.00
8 6 0 -1.30 2.00
0 -7 0 -0.10 0.10
0 -7 0 -0.40 0.30
0 -7 0 -0.10 0.10
0 -7 0 0.70 0.20
0 7 0 0.20 0.10
0 7 0 0.00 0.20
0 7 0 0.00 0.10
0 7 0 0.10 0.30
-1 -7 0 20.40 2.20
1 -7 0 19.00 2.20
-1 -7 0 19.10 2.20
1 -7 0 21.30 2.20
1 7 0 22.40 2.20
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1 -4 -9 7.60 2.30
-1 4 9 8.60 2.90
1 4 -9 6.00 1.80
1 4 -9 10.60 3.20
1 4 -9 9.00 2.80
7 -5 -9 2.10 2.90
7 -5 -9 -1.10 1.60
-7 -5 9 -0.90 1.80
-7 -5 9 -0.50 2.50
7 5 -9 2.30 2.50
-7 5 9 1.00 2.70
7 5 -9 0.30 1.10
6 -5 -9 2.10 2.50
-6 -5 9 1.00 2.10
6 -5 -9 1.00 1.50
-6 -5 9 0.80 1.70
6 5 -9 0.00 0.90
6 5 -9 1.00 2.30
-6 5 9 0.50 2.20
5 -5 -9 58.19 6.20
-5 -5 9 47.30 6.20
5 -5 -9 54.99 6.50
-5 -5 9 57.39 6.60
5 5 -9 52.89 5.90
-5 5 9 54.39 6.50
5 5 -9 48.60 6.40
-4 -5 9 5.20 1.80
4 -5 -9 2.70 2.50
-4 -5 9 4.70 2.10
4 -5 -9 4.70 1.70
4 5 -9 7.00 1.20
-4 5 9 4.60 2.10
4 5 -9 4.60 2.50
-3 -5 9 -0.40 1.80
3 -5 -9 -0.30 1.60
-3 -5 9 1.70 2.00
3 -5 -9 0.00 2.40
-3 5 9 3.00 2.20
3 5 -9 3.30 2.30
3 5 -9 1.00 1.10
3 5 -9 2.40 2.30
-2 -5 9 -0.30 2.70
-2 -5 9 0.90 2.30
2 -5 -9 -0.80 2.30
2 -5 -9 0.70 1.80
-2 -5 9 1.90 2.00
2 5 -9 -0.20 2.60
2 5 -9 1.60 2.30
-2 5 9 -0.60 2.10
2 5 -9 0.60 1.20
-1 -5 9 1.20 2.50
1 -5 -9 2.80 2.70
-1 -5 9 -0.10 2.70
-1 -5 9 1.10 3.50
1 -5 -9 1.40 2.10
1 5 -9 1.40 2.60
1 5 -9 3.80 2.90
1 5 -9 0.90 1.40
-1 5 9 1.50 2.60
-7 -6 9 0.40 2.50
-7 -6 9 0.80 1.80
7 -6 -9 -0.80 1.80
7 -6 -9 -1.40 2.80
-7 6 9 1.30 2.60
7 6 -9 0.60 3.10
6 -6 -9 9.50 2.80
-6 -6 9 8.50 2.10
6 -6 -9 11.20 2.00
-6 -6 9 13.20 2.80
6 6 -9 9.00 2.70
-6 6 9 10.20 2.70
5 -6 -9 8.10 2.30
-5 -6 9 3.00 1.70
-5 -6 9 3.70 2.20
5 -6 -9 7.30 1.70
-5 6 9 7.60 2.30
5 6 -9 7.60 2.40
-4 -6 9 8.90 2.00
-4 -6 9 5.50 2.20
4 -6 -9 11.10 1.80
4 -6 -9 8.70 2.60
4 6 -9 13.00 2.50
-4 6 9 4.00 2.30
4 6 -9 8.60 1.20
-3 -6 9 0.00 2.10
3 -6 -9 5.60 2.50
3 -6 -9 4.00 1.70
-3 -6 9 3.80 1.90
-3 6 9 3.80 2.30
3 6 -9 3.80 1.10
3 6 -9 5.70 2.40
3 6 -9 1.00 2.70
-2 -6 9 10.50 2.30
-2 -6 9 4.00 3.20
2 -6 -9 7.30 2.90
-2 -6 9 9.30 2.60
2 -6 -9 5.90 2.10
2 6 -9 5.40 2.60
2 6 -9 8.50 1.50
2 6 -9 10.30 2.90
-2 6 9 6.50 2.60
-1 -6 9 0.90 2.80
1 -6 -9 4.20 3.00
1 -6 -9 0.70 2.10
-1 -6 9 1.20 2.50
-1 -6 9 2.40 3.20
-1 6 9 -1.00 2.70
1 6 -9 1.60 2.90
1 6 -9 1.60 3.00
1 6 -9 0.60 1.50
-7 -7 9 1.60 1.80
-7 -7 9 2.00 2.70
7 -7 -9 2.30 2.00
-7 7 9 4.70 2.60
6 -7 -9 0.80 2.20
-6 -7 9 0.30 2.30
-6 -7 9 1.60 1.70
6 -7 -9 2.00 1.60
-6 7 9 0.80 2.30
6 7 -9 2.10 2.70
5 -7 -9 2.80 2.40
5 -7 -9 4.70 1.60
-5 -7 9 5.10 1.60
-5 -7 9 3.40 2.30
-5 7 9 1.70 2.10
5 7 -9 3.70 2.60
-4 -7 9 3.80 2.30
4 -7 -9 3.60 1.60
-4 -7 9 8.10 1.80
4 7 -9 4.60 2.20
-4 7 9 7.00 2.20
3 -7 -9 -1.00 2.50
3 -7 -9 0.10 1.70
-3 -7 9 -1.10 2.00
-3 -7 9 -1.10 1.70
3 7 -9 -0.30 0.70
3 7 -9 -0.10 2.00
-3 7 9 -0.60 2.20
-2 -7 9 6.90 2.40
2 -7 -9 4.10 2.80
-2 -7 9 3.00 3.30
2 -7 -9 3.30 2.00
-2 -7 9 4.10 2.10
-2 7 9 3.40 2.40
2 7 -9 8.20 2.80
2 7 -9 6.20 2.80
2 7 -9 6.00 1.30
-1 -7 9 6.00 3.80
-1 -7 9 8.90 2.80
1 -7 -9 5.40 2.50
1 -7 -9 10.60 3.00
-1 -7 9 13.90 3.10
-1 7 9 12.70 3.00
1 7 -9 10.90 1.80
1 7 -9 12.10 3.40
1 7 -9 7.50 3.20
-7 -8 9 1.70 1.80
6 -8 -9 0.50 2.60
-6 -8 9 3.30 2.50
-6 -8 9 1.00 1.70
6 -8 -9 0.70 1.70
6 8 -9 0.90 2.40
-6 8 9 0.20 2.30
5 -8 -9 2.30 2.40
5 -8 -9 1.80 1.60
-5 -8 9 1.50 1.50
-5 -8 9 0.60 2.10
-5 8 9 0.80 2.10
5 8 -9 0.00 2.20
4 -8 -9 1.70 1.60
-4 -8 9 3.60 1.70
-4 -8 9 0.80 2.10
4 8 -9 1.30 2.10
-4 8 9 3.60 2.20
-3 -8 9 -2.10 1.70
-3 -8 9 1.10 2.10
3 -8 -9 -0.60 1.70
3 -8 -9 0.00 2.60
-3 8 9 1.40 2.20
3 8 -9 -0.70 2.00
-2 -8 9 4.50 2.80
-2 -8 9 5.80 2.10
-2 -8 9 4.10 2.50
2 -8 -9 2.90 2.50
2 -8 -9 2.00 1.90
-2 8 9 5.60 2.50
2 8 -9 6.80 2.60
2 8 -9 3.20 1.00
2 8 -9 4.40 2.70
-1 -8 9 1.20 2.50
1 -8 -9 1.30 2.30
-1 -8 9 -1.40 3.20
1 -8 -9 2.00 2.70
-1 -8 9 1.40 2.70
-1 8 9 0.50 2.40
1 8 -9 0.50 2.70
1 8 -9 -1.10 2.90
1 8 -9 1.60 1.20
-6 -9 9 1.10 2.40
6 -9 -9 1.70 1.80
6 -9 -9 -1.10 2.60
-6 -9 9 0.00 1.60
6 9 -9 1.00 2.60
-6 9 9 -0.20 2.30
5 -9 -9 11.60 2.10
5 -9 -9 11.70 2.70
-5 -9 9 9.10 1.90
-5 -9 9 8.10 2.50
-5 9 9 6.90 2.50
5 9 -9 9.80 2.60
-4 -9 9 3.00 1.70
4 -9 -9 4.20 1.70
-4 -9 9 3.70 2.30
4 9 -9 1.90 2.40
-4 9 9 2.10 2.40
-3 -9 9 -0.30 2.20
3 -9 -9 1.20 1.80
3 -9 -9 -0.10 2.20
-3 -9 9 2.20 1.90
-3 9 9 1.00 2.30
3 9 -9 -0.40 2.00
-2 -9 9 0.60 2.30
-2 -9 9 2.20 2.00
2 -9 -9 -0.70 1.90
2 -9 -9 1.60 2.80
-2 -9 9 -0.60 2.70
2 9 -9 -1.80 2.50
2 9 -9 1.40 2.40
-2 9 9 0.30 2.40
-1 -9 9 0.30 2.40
-1 -9 9 -4.00 3.70
-1 -9 9 0.00 2.70
1 -9 -9 1.40 3.10
1 -9 -9 -1.10 2.30
-1 9 9 0.70 2.50
1 9 -9 0.90 2.90
1 9 -9 2.20 1.40
1 9 -9 2.30 3.10
-6 -10 9 0.30 1.60
6 -10 -9 0.90 1.80
6 -10 -9 -1.40 2.30
-6 -10 9 0.90 2.50
6 10 -9 -0.40 2.50
-6 10 9 -2.40 2.30
5 -10 -9 3.30 1.70
-5 -10 9 6.90 2.30
-5 -10 9 4.70 1.60
-5 10 9 3.20 2.20
5 10 -9 3.70 2.70
4 -10 -9 2.50 1.70
-4 -10 9 1.90 1.60
-4 -10 9 -1.20 2.20
-4 10 9 0.90 2.30
4 10 -9 0.00 2.30
-3 -10 9 0.00 1.60
-3 -10 9 -0.40 2.20
3 -10 -9 0.30 2.70
3 -10 -9 2.20 1.90
-3 10 9 2.90 2.30
3 10 -9 1.60 2.40
2 -10 -9 0.10 2.00
-2 -10 9 -2.60 2.00
2 -10 -9 -0.70 2.80
-2 -10 9 1.20 2.30
-2 -10 9 1.50 2.80
-2 10 9 -1.50 2.40
2 10 -9 1.90 2.40
2 10 -9 -2.50 2.20
1 -10 -9 3.60 2.40
1 -10 -9 6.20 3.20
-1 -10 9 5.60 2.90
-1 -10 9 3.00 2.50
-1 -10 9 1.60 3.30
1 10 -9 6.00 3.00
6 -11 -9 7.50 2.20
-6 -11 9 6.40 2.00
-6 -11 9 7.20 2.60
6 -11 -9 13.00 3.00
6 11 -9 10.80 3.00
-6 11 9 7.70 2.70
5 -11 -9 15.30 2.30
-5 -11 9 13.50 2.70
-5 -11 9 9.70 2.10
5 11 -9 14.80 3.00
-5 11 9 11.20 2.70
-4 -11 9 1.90 1.70
4 -11 -9 -0.70 1.70
-4 -11 9 4.60 2.20
4 11 -9 2.30 2.20
-4 11 9 4.20 2.40
-3 -11 9 1.70 2.40
3 -11 -9 4.10 2.40
-3 -11 9 4.80 1.80
3 -11 -9 1.40 1.90
-3 11 9 2.80 2.30
3 11 -9 3.30 2.50
-2 -11 9 1.40 2.30
2 -11 -9 -2.10 2.50
-2 -11 9 3.80 2.10
-2 -11 9 1.40 3.20
2 -11 -9 0.10 2.10
-2 11 9 0.40 2.40
2 11 -9 2.00 2.50
2 11 -9 0.40 2.60
6 -12 -9 1.20 2.00
-6 -12 9 3.30 1.70
-6 -12 9 2.20 2.40
6 12 -9 3.50 2.60
-6 12 9 0.00 2.50
-5 -12 9 21.60 3.50
5 -12 -9 21.90 3.00
-5 -12 9 17.70 2.90
5 12 -9 25.60 3.80
-5 12 9 20.30 3.50
4 -12 -9 21.90 4.00
-4 -12 9 10.80 2.20
-4 -12 9 13.10 2.90
4 -12 -9 12.30 2.30
4 12 -9 7.70 2.90
-4 12 9 13.90 2.90
-3 -12 9 18.10 3.40
3 -12 -9 18.30 3.10
3 -12 -9 31.90 4.00
-3 -12 9 17.10 2.90
3 12 -9 26.00 3.70
-3 12 9 22.90 3.50
2 -12 -9 0.50 2.20
2 -12 -9 3.90 2.70
-2 -12 9 1.00 2.00
-2 -12 9 -0.10 2.40
-2 -12 9 7.40 3.40
2 12 -9 6.70 2.70
-2 12 9 5.00 2.60
2 12 -9 3.00 2.50
-6 -13 9 -1.10 2.50
-6 -13 9 0.60 1.60
6 -13 -9 0.50 2.00
6 13 -9 0.80 2.50
-6 13 9 1.20 2.40
5 -13 -9 3.60 1.90
-5 -13 9 3.10 1.60
-5 -13 9 7.30 2.60
-5 13 9 4.60 2.60
5 13 -9 5.60 2.70
4 -13 -9 4.10 2.70
-4 -13 9 3.30 1.70
-4 -13 9 7.40 2.50
4 -13 -9 4.50 2.00
4 13 -9 2.40 2.30
-4 13 9 2.30 2.50
-3 -13 9 6.10 2.00
3 -13 -9 7.10 2.10
-3 -13 9 8.50 2.60
3 -13 -9 13.60 3.20
3 13 -9 6.60 2.60
-3 13 9 9.10 2.70
2 -13 -9 0.40 3.00
-2 -13 9 0.70 3.40
-2 -13 9 2.50 2.50
2 -13 -9 2.50 2.20
-2 -13 9 0.30 2.00
2 13 -9 1.80 2.80
2 13 -9 2.00 2.60
-2 13 9 1.80 2.60
-6 -14 9 2.70 2.50
6 -14 -9 2.00 2.20
-6 -14 9 2.10 1.70
6 14 -9 0.60 3.10
-6 14 9 2.20 2.60
-5 -14 9 4.60 1.80
5 -14 -9 13.40 2.30
-5 -14 9 4.60 2.70
-5 14 9 9.20 2.90
5 14 -9 11.00 3.10
4 -14 -9 2.10 1.90
-4 -14 9 0.70 2.40
4 -14 -9 0.60 2.70
-4 -14 9 4.40 1.70
4 14 -9 5.40 2.30
-4 14 9 0.50 2.60
-3 -14 9 9.00 3.20
3 -14 -9 7.40 2.90
-3 -14 9 9.00 2.10
3 -14 -9 8.30 2.30
-3 -14 9 10.50 2.70
-3 14 9 10.80 2.80
3 14 -9 12.20 2.80
-2 -14 9 -0.50 2.50
2 -14 -9 -1.20 3.20
-2 -14 9 1.00 3.40
-2 -14 9 -0.60 2.00
2 -14 -9 -0.50 2.30
-2 14 9 -1.70 2.30
2 14 -9 1.50 2.40
2 14 -9 0.80 2.80
5 -15 -9 1.90 2.00
-5 -15 9 -1.30 2.60
-5 -15 9 -0.10 1.50
5 15 -9 0.00 2.50
-5 15 9 1.40 2.60
-4 -15 9 4.90 2.60
4 -15 -9 6.60 2.20
-4 -15 9 8.40 2.00
4 -15 -9 8.40 3.10
-4 15 9 10.90 2.70
4 15 -9 6.60 2.70
-3 -15 9 2.60 2.40
3 -15 -9 3.50 2.70
-3 -15 9 3.20 3.10
3 -15 -9 1.90 2.10
-3 -15 9 1.90 1.70
-3 15 9 2.20 2.50
3 15 -9 0.00 2.40
-2 -15 9 -2.70 3.30
2 -15 -9 -0.20 2.40
-2 -15 9 0.60 2.60
2 -15 -9 -1.20 3.10
-2 -15 9 0.20 2.00
2 15 -9 3.30 2.80
-2 15 9 0.80 2.50
2 15 -9 2.30 2.80
-5 -16 9 -1.00 2.60
5 -16 -9 0.10 2.20
-5 -16 9 1.70 1.60
5 16 -9 -1.80 2.40
-5 16 9 2.00 2.60
-4 -16 9 4.30 1.70
-4 -16 9 2.60 2.50
4 -16 -9 4.80 3.10
4 -16 -9 1.50 2.10
-4 16 9 3.10 2.60
4 16 -9 2.10 2.30
3 -16 -9 1.50 2.20
-3 -16 9 0.70 1.70
-3 -16 9 3.20 3.30
3 -16 -9 4.60 2.80
-3 -16 9 1.10 2.50
-3 16 9 3.20 2.60
3 16 -9 0.60 2.80
5 -17 -9 -1.60 2.20
-5 -17 9 1.60 2.60
-5 -17 9 1.50 1.60
5 17 -9 0.00 2.90
-5 17 9 2.20 2.90
4 -17 -9 -1.10 2.20
-4 -17 9 2.10 1.70
4 -17 -9 2.40 3.10
-4 -17 9 0.70 2.50
4 17 -9 -0.30 2.70
-4 17 9 1.50 2.60
3 -17 -9 -0.50 2.30
-3 -17 9 3.90 3.50
-3 -17 9 1.70 1.80
-3 -17 9 -0.60 2.60
3 -17 -9 1.10 2.80
3 17 -9 -1.90 2.60
-3 17 9 0.10 2.60
-4 -18 9 6.40 1.80
4 -18 -9 5.70 2.40
-4 -18 9 6.70 2.80
4 -18 -9 8.30 3.30
4 18 -9 2.70 2.50
-4 18 9 5.80 2.80
3 -18 -9 1.70 2.40
-3 -18 9 3.60 3.20
-3 -18 9 -0.20 2.90
-3 -18 9 -0.40 1.80
3 -18 -9 2.40 2.90
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 82462
_shelx_res_file
;
TITL JTM1302_0m_a.res in P2(1)/n Z=8
shelx.res
created by SHELXL-2018/3 at 10:54:18 on 05-Apr-2023
REM Old TITL JTM1302_0m in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.150, Rweak 0.006, Alpha 0.019, Orientation as input
REM Formula found by SHELXT: C16 N6 O2
CELL 0.71073 6.8724 33.5020 7.3449 90.000 117.238 90.000
ZERR 8.000 0.0014 0.0068 0.0015 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N O
UNIT 64 56 8 24
TEMP -123
SIZE 0.097 0.166 0.355
L.S. 5
BOND $H
LIST 4
FMAP 2
PLAN 5
HTAB O3 N2
EQIV $1 -x+3/2, y+1/2, -z+1/2
HTAB C7 O4_$1
EQIV $3 x-1, y, z
HTAB C8 O6_$3
HTAB O6 N1
EQIV $4 -x+1/2, y-1/2, -z+1/2
HTAB C15 O1_$4
EQIV $5 x+1, y, z
HTAB C16 O3_$5
CONF
MPLA O1 O2 C1 > C7
MPLA O4 O5 C9 > C15
ACTA 57.3
WGHT 0.062100 0.222700
FVAR 0.41856
O1 4 0.210747 0.581097 0.128898 11.00000 0.03919 0.02851 =
0.05087 0.00553 0.02336 0.00735
O2 4 0.501311 0.544328 0.138790 11.00000 0.04001 0.02970 =
0.05599 0.00760 0.03279 0.00205
O3 4 0.409570 0.361281 0.455049 11.00000 0.03550 0.02432 =
0.05992 0.00507 0.02765 -0.00132
AFIX 3
H3A 2 0.516808 0.349351 0.445154 11.00000 -1.50000
AFIX 0
N1 3 0.431292 0.400309 0.392809 11.00000 0.02664 0.02306 =
0.03569 -0.00019 0.01375 -0.00338
C1 1 0.255124 0.464126 0.309147 11.00000 0.02035 0.02962 =
0.02447 -0.00419 0.00884 -0.00173
C2 1 0.081440 0.486678 0.302958 11.00000 0.02047 0.03579 =
0.03241 -0.00449 0.01365 -0.00297
AFIX 43
H2 2 -0.020388 0.474321 0.339202 11.00000 -1.20000
AFIX 0
C3 1 0.052432 0.526846 0.245181 11.00000 0.02231 0.03612 =
0.03735 -0.00468 0.01440 0.00483
AFIX 43
H3 2 -0.065828 0.542093 0.241589 11.00000 -1.20000
AFIX 0
C4 1 0.204270 0.543065 0.193887 11.00000 0.02698 0.02638 =
0.02822 -0.00109 0.01052 0.00337
C5 1 0.377489 0.520836 0.199389 11.00000 0.02400 0.03079 =
0.02572 -0.00230 0.01307 -0.00174
C6 1 0.408069 0.481721 0.255168 11.00000 0.02120 0.02805 =
0.02753 -0.00197 0.01215 0.00199
AFIX 43
H6 2 0.527136 0.466906 0.257669 11.00000 -1.20000
AFIX 0
C7 1 0.403130 0.583107 0.098956 11.00000 0.04632 0.03266 =
0.04137 0.00677 0.02593 0.00459
AFIX 23
H7A 2 0.363159 0.591287 -0.043339 11.00000 -1.20000
H7B 2 0.507199 0.602939 0.193416 11.00000 -1.20000
AFIX 0
C8 1 0.271150 0.422523 0.372246 11.00000 0.02285 0.02977 =
0.03433 -0.00345 0.01433 -0.00431
AFIX 43
H8 2 0.159251 0.411565 0.398925 11.00000 -1.20000
AFIX 0
O4 4 0.790287 0.155513 0.412591 11.00000 0.04230 0.02745 =
0.08254 -0.00556 0.03348 -0.00003
O5 4 0.544048 0.196649 0.455876 11.00000 0.03974 0.02787 =
0.09402 -0.00384 0.04387 -0.00665
O6 4 0.843243 0.383939 0.420288 11.00000 0.03471 0.02757 =
0.06120 0.00706 0.02695 -0.00209
AFIX 3
H6A 2 0.725059 0.395443 0.409864 11.00000 -1.50000
AFIX 0
N2 3 0.782974 0.343599 0.420834 11.00000 0.02725 0.02652 =
0.03595 0.00370 0.01451 -0.00259
C9 1 0.889377 0.276228 0.410334 11.00000 0.02082 0.03135 =
0.02766 0.00001 0.01102 -0.00046
C10 1 1.035980 0.251115 0.383784 11.00000 0.02137 0.04080 =
0.03542 -0.00018 0.01466 0.00047
AFIX 43
H10 2 1.152810 0.262583 0.366388 11.00000 -1.20000
AFIX 0
C11 1 1.016556 0.209667 0.381951 11.00000 0.02402 0.03993 =
0.04351 -0.00401 0.01647 0.00576
AFIX 43
H11 2 1.116764 0.192674 0.363450 11.00000 -1.20000
AFIX 0
C12 1 0.845219 0.194682 0.408249 11.00000 0.02649 0.02870 =
0.03771 -0.00261 0.01192 0.00254
C13 1 0.698622 0.219406 0.434700 11.00000 0.02112 0.03186 =
0.03796 -0.00169 0.01390 -0.00286
C14 1 0.714765 0.259901 0.437320 11.00000 0.02271 0.02964 =
0.03714 -0.00172 0.01545 0.00114
AFIX 43
H14 2 0.613289 0.276437 0.456418 11.00000 -1.20000
AFIX 0
C15 1 0.598875 0.156085 0.441957 11.00000 0.03581 0.02864 =
0.04415 0.00156 0.01637 -0.00167
AFIX 23
H15A 2 0.476274 0.142790 0.325521 11.00000 -1.20000
H15B 2 0.626735 0.141616 0.569104 11.00000 -1.20000
AFIX 0
C16 1 0.919676 0.319314 0.408302 11.00000 0.02368 0.03568 =
0.03306 0.00226 0.01525 -0.00293
AFIX 43
H16 2 1.043047 0.329466 0.397484 11.00000 -1.20000
AFIX 0
HKLF 4
REM JTM1302_0m_a.res in P2(1)/n Z=8
REM wR2 = 0.1265, GooF = S = 1.047, Restrained GooF = 1.047 for all data
REM R1 = 0.0458 for 2836 Fo > 4sig(Fo) and 0.0659 for all 3858 data
REM 217 parameters refined using 0 restraints
END
WGHT 0.0621 0.2226
REM Highest difference peak 0.310, deepest hole -0.193, 1-sigma level 0.053
Q1 1 0.3754 0.4960 0.1669 11.00000 0.05 0.31
Q2 1 0.2592 0.4412 0.3082 11.00000 0.05 0.30
Q3 1 0.8988 0.2968 0.4141 11.00000 0.05 0.29
Q4 1 1.0364 0.2301 0.4007 11.00000 0.05 0.26
Q5 1 0.1584 0.4723 0.2829 11.00000 0.05 0.26
;
_shelx_res_checksum 39507
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O O1 0.21075(18) 0.58110(3) 0.12890(17) 0.0385(3) Uani d 1 . .
O O2 0.50131(18) 0.54433(3) 0.13879(17) 0.0377(3) Uani d 1 . .
O O3 0.40957(17) 0.36128(3) 0.45505(17) 0.0377(3) Uani d 1 . .
H H3A 0.516808 0.349351 0.445154 0.057 Uiso d 1 . .
N N1 0.43129(18) 0.40031(3) 0.39281(18) 0.0287(3) Uani d 1 . .
C C1 0.2551(2) 0.46413(4) 0.30915(19) 0.0254(3) Uani d 1 . .
C C2 0.0814(2) 0.48668(4) 0.3030(2) 0.0290(3) Uani d 1 . .
H H2 -0.020388 0.474321 0.339202 0.035 Uiso calc 1 . .
C C3 0.0524(2) 0.52685(4) 0.2452(2) 0.0316(3) Uani d 1 . .
H H3 -0.065828 0.542093 0.241589 0.038 Uiso calc 1 . .
C C4 0.2043(2) 0.54306(4) 0.1939(2) 0.0280(3) Uani d 1 . .
C C5 0.3775(2) 0.52084(4) 0.1994(2) 0.0262(3) Uani d 1 . .
C C6 0.4081(2) 0.48172(4) 0.25517(19) 0.0252(3) Uani d 1 . .
H H6 0.527136 0.466906 0.257669 0.030 Uiso calc 1 . .
C C7 0.4031(3) 0.58311(4) 0.0990(3) 0.0379(4) Uani d 1 . .
H H7A 0.363159 0.591287 -0.043339 0.045 Uiso calc 1 . .
H H7B 0.507199 0.602939 0.193416 0.045 Uiso calc 1 . .
C C8 0.2711(2) 0.42252(4) 0.3722(2) 0.0285(3) Uani d 1 . .
H H8 0.159251 0.411565 0.398925 0.034 Uiso calc 1 . .
O O4 0.79029(19) 0.15551(3) 0.4126(2) 0.0489(3) Uani d 1 . .
O O5 0.54405(19) 0.19665(3) 0.4559(2) 0.0488(3) Uani d 1 . .
O O6 0.84324(18) 0.38394(3) 0.42029(17) 0.0392(3) Uani d 1 . .
H H6A 0.725059 0.395443 0.409864 0.059 Uiso d 1 . .
N N2 0.78297(19) 0.34360(4) 0.42083(18) 0.0299(3) Uani d 1 . .
C C9 0.8894(2) 0.27623(4) 0.4103(2) 0.0266(3) Uani d 1 . .
C C10 1.0360(2) 0.25112(4) 0.3838(2) 0.0319(3) Uani d 1 . .
H H10 1.152810 0.262583 0.366388 0.038 Uiso calc 1 . .
C C11 1.0166(2) 0.20967(5) 0.3820(2) 0.0354(3) Uani d 1 . .
H H11 1.116764 0.192674 0.363450 0.043 Uiso calc 1 . .
C C12 0.8452(2) 0.19468(4) 0.4082(2) 0.0320(3) Uani d 1 . .
C C13 0.6986(2) 0.21941(4) 0.4347(2) 0.0302(3) Uani d 1 . .
C C14 0.7148(2) 0.25990(4) 0.4373(2) 0.0292(3) Uani d 1 . .
H H14 0.613289 0.276437 0.456418 0.035 Uiso calc 1 . .
C C15 0.5989(3) 0.15609(4) 0.4420(2) 0.0369(3) Uani d 1 . .
H H15A 0.476274 0.142790 0.325521 0.044 Uiso calc 1 . .
H H15B 0.626735 0.141616 0.569104 0.044 Uiso calc 1 . .
C C16 0.9197(2) 0.31931(4) 0.4083(2) 0.0299(3) Uani d 1 . .
H H16 1.043047 0.329466 0.397484 0.036 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
O1 0.0392(6) 0.0285(6) 0.0509(7) 0.0074(4) 0.0234(5) 0.0055(5)
O2 0.0400(6) 0.0297(6) 0.0560(7) 0.0021(4) 0.0328(5) 0.0076(5)
O3 0.0355(6) 0.0243(5) 0.0599(7) -0.0013(4) 0.0277(5) 0.0051(5)
N1 0.0266(6) 0.0231(6) 0.0357(6) -0.0034(4) 0.0137(5) -0.0002(5)
C1 0.0204(6) 0.0296(7) 0.0245(6) -0.0017(5) 0.0088(5) -0.0042(5)
C2 0.0205(7) 0.0358(8) 0.0324(7) -0.0030(5) 0.0137(6) -0.0045(6)
C3 0.0223(7) 0.0361(8) 0.0373(8) 0.0048(6) 0.0144(6) -0.0047(6)
C4 0.0270(7) 0.0264(7) 0.0282(7) 0.0034(5) 0.0105(6) -0.0011(5)
C5 0.0240(7) 0.0308(7) 0.0257(6) -0.0017(5) 0.0131(5) -0.0023(5)
C6 0.0212(6) 0.0281(7) 0.0275(7) 0.0020(5) 0.0121(5) -0.0020(5)
C7 0.0463(9) 0.0327(8) 0.0414(9) 0.0046(7) 0.0259(7) 0.0068(6)
C8 0.0229(7) 0.0298(7) 0.0343(7) -0.0043(5) 0.0143(6) -0.0035(6)
O4 0.0423(7) 0.0275(6) 0.0825(9) 0.0000(5) 0.0335(7) -0.0056(5)
O5 0.0397(6) 0.0279(6) 0.0940(10) -0.0066(5) 0.0439(7) -0.0038(6)
O6 0.0347(6) 0.0276(6) 0.0612(7) -0.0021(4) 0.0269(5) 0.0071(5)
N2 0.0272(6) 0.0265(6) 0.0360(6) -0.0026(5) 0.0145(5) 0.0037(5)
C9 0.0208(6) 0.0313(7) 0.0277(7) -0.0005(5) 0.0110(5) 0.0000(5)
C10 0.0214(7) 0.0408(9) 0.0354(8) 0.0005(6) 0.0147(6) -0.0002(6)
C11 0.0240(7) 0.0399(9) 0.0435(8) 0.0058(6) 0.0165(6) -0.0040(6)
C12 0.0265(7) 0.0287(8) 0.0377(8) 0.0025(5) 0.0119(6) -0.0026(6)
C13 0.0211(7) 0.0319(8) 0.0380(8) -0.0029(5) 0.0139(6) -0.0017(6)
C14 0.0227(7) 0.0296(7) 0.0371(8) 0.0011(5) 0.0154(6) -0.0017(6)
C15 0.0358(8) 0.0286(8) 0.0441(9) -0.0017(6) 0.0164(7) 0.0016(6)
C16 0.0237(7) 0.0357(8) 0.0331(7) -0.0029(6) 0.0153(6) 0.0023(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 O1 C7 . . 106.02(11) ?
C5 O2 C7 . . 106.39(11) ?
N1 O3 H3A . . 100.3 ?
C8 N1 O3 . . 111.31(11) ?
C2 C1 C6 . . 120.04(13) ?
C2 C1 C8 . . 117.85(12) ?
C6 C1 C8 . . 122.10(12) ?
C1 C2 C3 . . 122.15(13) ?
C1 C2 H2 . . 118.9 ?
C3 C2 H2 . . 118.9 ?
C4 C3 C2 . . 116.33(12) ?
C4 C3 H3 . . 121.8 ?
C2 C3 H3 . . 121.8 ?
O1 C4 C3 . . 127.89(13) ?
O1 C4 C5 . . 110.19(12) ?
C3 C4 C5 . . 121.91(13) ?
C6 C5 O2 . . 128.03(12) ?
C6 C5 C4 . . 122.51(12) ?
O2 C5 C4 . . 109.45(12) ?
C5 C6 C1 . . 117.05(12) ?
C5 C6 H6 . . 121.5 ?
C1 C6 H6 . . 121.5 ?
O2 C7 O1 . . 107.86(11) ?
O2 C7 H7A . . 110.1 ?
O1 C7 H7A . . 110.1 ?
O2 C7 H7B . . 110.1 ?
O1 C7 H7B . . 110.1 ?
H7A C7 H7B . . 108.4 ?
N1 C8 C1 . . 122.00(12) ?
N1 C8 H8 . . 119.0 ?
C1 C8 H8 . . 119.0 ?
C12 O4 C15 . . 105.87(11) ?
C13 O5 C15 . . 106.11(11) ?
N2 O6 H6A . . 99.2 ?
C16 N2 O6 . . 112.48(11) ?
C10 C9 C14 . . 120.06(13) ?
C10 C9 C16 . . 118.69(12) ?
C14 C9 C16 . . 121.24(12) ?
C9 C10 C11 . . 122.04(13) ?
C9 C10 H10 . . 119.0 ?
C11 C10 H10 . . 119.0 ?
C12 C11 C10 . . 116.57(13) ?
C12 C11 H11 . . 121.7 ?
C10 C11 H11 . . 121.7 ?
O4 C12 C11 . . 128.09(13) ?
O4 C12 C13 . . 110.11(13) ?
C11 C12 C13 . . 121.80(14) ?
C14 C13 O5 . . 127.91(12) ?
C14 C13 C12 . . 122.58(13) ?
O5 C13 C12 . . 109.51(13) ?
C13 C14 C9 . . 116.94(12) ?
C13 C14 H14 . . 121.5 ?
C9 C14 H14 . . 121.5 ?
O5 C15 O4 . . 108.40(12) ?
O5 C15 H15A . . 110.0 ?
O4 C15 H15A . . 110.0 ?
O5 C15 H15B . . 110.0 ?
O4 C15 H15B . . 110.0 ?
H15A C15 H15B . . 108.4 ?
N2 C16 C9 . . 121.07(12) ?
N2 C16 H16 . . 119.5 ?
C9 C16 H16 . . 119.5 ?
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
O1 C4 . 1.3685(17) ?
O1 C7 . 1.4377(19) ?
O2 C5 . 1.3742(16) ?
O2 C7 . 1.4311(17) ?
O3 N1 . 1.4154(15) ?
O3 H3A . 0.8702 ?
N1 C8 . 1.2790(18) ?
C1 C2 . 1.3957(18) ?
C1 C6 . 1.4110(18) ?
C1 C8 . 1.4570(19) ?
C2 C3 . 1.398(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.373(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3890(19) ?
C5 C6 . 1.3603(19) ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8 . 0.9500 ?
O4 C12 . 1.3699(18) ?
O4 C15 . 1.427(2) ?
O5 C13 . 1.3730(17) ?
O5 C15 . 1.4264(18) ?
O6 N2 . 1.4140(15) ?
O6 H6A . 0.8701 ?
N2 C16 . 1.2776(18) ?
C9 C10 . 1.3931(19) ?
C9 C14 . 1.4129(18) ?
C9 C16 . 1.4595(19) ?
C10 C11 . 1.394(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.373(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3849(19) ?
C13 C14 . 1.3606(19) ?
C14 H14 . 0.9500 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 H16 . 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
O3 H3A N2 . 0.87 1.93 2.7549(16) 158 yes
C7 H7B O4 2_655 0.99 2.58 3.239(2) 124 yes
C8 H8 O6 1_455 0.95 2.43 3.3754(18) 173 yes
O6 H6A N1 . 0.87 1.97 2.7989(17) 158 yes
C15 H15A O1 2_545 0.99 2.54 3.1775(19) 122 yes
C16 H16 O3 1_655 0.95 2.59 3.5173(18) 167 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.3(2) ?
C8 C1 C2 C3 . . . . 179.76(13) ?
C1 C2 C3 C4 . . . . 0.2(2) ?
C7 O1 C4 C3 . . . . 179.08(14) ?
C7 O1 C4 C5 . . . . -2.05(15) ?
C2 C3 C4 O1 . . . . 178.64(13) ?
C2 C3 C4 C5 . . . . -0.1(2) ?
C7 O2 C5 C6 . . . . -179.40(14) ?
C7 O2 C5 C4 . . . . 1.47(15) ?
O1 C4 C5 C6 . . . . -178.80(12) ?
C3 C4 C5 C6 . . . . 0.1(2) ?
O1 C4 C5 O2 . . . . 0.38(16) ?
C3 C4 C5 O2 . . . . 179.33(12) ?
O2 C5 C6 C1 . . . . -179.25(13) ?
C4 C5 C6 C1 . . . . -0.2(2) ?
C2 C1 C6 C5 . . . . 0.29(19) ?
C8 C1 C6 C5 . . . . -179.76(12) ?
C5 O2 C7 O1 . . . . -2.71(15) ?
C4 O1 C7 O2 . . . . 2.92(15) ?
O3 N1 C8 C1 . . . . -179.96(11) ?
C2 C1 C8 N1 . . . . -176.17(13) ?
C6 C1 C8 N1 . . . . 3.9(2) ?
C14 C9 C10 C11 . . . . 0.2(2) ?
C16 C9 C10 C11 . . . . -179.38(13) ?
C9 C10 C11 C12 . . . . -0.2(2) ?
C15 O4 C12 C11 . . . . -179.48(15) ?
C15 O4 C12 C13 . . . . 0.38(16) ?
C10 C11 C12 O4 . . . . -179.98(14) ?
C10 C11 C12 C13 . . . . 0.2(2) ?
C15 O5 C13 C14 . . . . 179.94(14) ?
C15 O5 C13 C12 . . . . 0.07(17) ?
O4 C12 C13 C14 . . . . 179.83(13) ?
C11 C12 C13 C14 . . . . -0.3(2) ?
O4 C12 C13 O5 . . . . -0.29(17) ?
C11 C12 C13 O5 . . . . 179.58(14) ?
O5 C13 C14 C9 . . . . -179.49(14) ?
C12 C13 C14 C9 . . . . 0.4(2) ?
C10 C9 C14 C13 . . . . -0.3(2) ?
C16 C9 C14 C13 . . . . 179.28(13) ?
C13 O5 C15 O4 . . . . 0.16(17) ?
C12 O4 C15 O5 . . . . -0.33(16) ?
O6 N2 C16 C9 . . . . 178.85(11) ?
C10 C9 C16 N2 . . . . 176.16(13) ?
C14 C9 C16 N2 . . . . -3.5(2) ?