#------------------------------------------------------------------------------
#$Date: 2025-05-10 02:50:41 +0100 (Sat, 10 May 2025) $
#$Revision: 299613 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023495.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_2023495
loop_
_publ_author_name
'Maheswari, Subramani Uma'
'Senthilkumar, Srinivasan'
'Selvanayagam, Sivashanmugam'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
(E)-2-cyano-N′-(3,4,5-trimethoxybenzylidene)acetohydrazide
;
_journal_coeditor_code TX2097
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025003913
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C13 H15 N3 O4'
_chemical_formula_moiety 'C13 H15 N3 O4'
_chemical_formula_sum 'C13 H15 N3 O4'
_chemical_formula_weight 277.28
_chemical_name_systematic
;
(E)-2-Cyano-N'-(3,4,5-trimethoxybenzylidene)acetohydrazide
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 99.936(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.9944(8)
_cell_length_b 11.0371(7)
_cell_length_c 9.0560(5)
_cell_measurement_reflns_used 4885
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 22.87
_cell_measurement_theta_min 2.36
_cell_volume 1377.79(14)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2017)
;
_computing_data_collection
;
APEX3 v2017.3-0 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2019/2 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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 0.0724
_diffrn_reflns_av_unetI/netI 0.0479
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 23917
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.392
_diffrn_reflns_theta_min 2.364
_diffrn_source 'i-mu-s microfocus source'
_exptl_absorpt_coefficient_mu 0.101
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.6243
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.337
_exptl_crystal_description block
_exptl_crystal_F_000 584
_exptl_crystal_size_max 0.156
_exptl_crystal_size_mid 0.122
_exptl_crystal_size_min 0.079
_refine_diff_density_max 0.154
_refine_diff_density_min -0.230
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 181
_refine_ls_number_reflns 2823
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.054
_refine_ls_R_factor_all 0.1228
_refine_ls_R_factor_gt 0.0530
_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^)+(0.0585P)^2^+0.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1150
_refine_ls_wR_factor_ref 0.1558
_reflns_number_gt 1540
_reflns_number_total 2823
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2097.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023495
_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_hkl_file
;
0 0 1 0.02 0.30
0 0 1 0.51 0.30
0 0 1 -0.06 0.29
0 0 -1 -0.05 0.17
0 0 -1 0.17 0.27
0 0 -1 0.01 0.20
0 0 2 123.78 6.04
0 0 2 116.86 5.24
0 0 -2 127.77 6.20
0 0 -2 131.96 6.19
0 0 2 129.71 6.15
0 0 -2 129.47 5.33
0 0 3 -0.74 0.82
0 0 -3 -0.36 0.66
0 0 -3 -0.62 0.44
0 0 3 0.26 0.53
0 0 -3 -0.13 0.57
0 0 3 1.11 1.02
0 0 4 1094.06 34.45
0 0 -4 1062.99 31.72
0 0 -4 1106.33 34.42
0 0 -4 1122.63 34.79
0 0 4 1096.31 34.48
0 0 4 1067.78 32.12
0 0 5 -1.34 1.14
0 0 5 -0.06 1.37
0 0 5 -1.28 0.97
0 0 -5 -0.35 1.03
0 0 -5 2.07 1.62
0 0 -5 -0.06 1.01
0 0 -6 107.61 7.19
0 0 -6 109.10 9.18
0 0 -6 101.03 8.70
0 0 6 126.36 9.62
0 0 6 99.77 8.65
0 0 6 97.73 7.11
0 0 7 2.15 2.21
0 0 7 -3.82 1.62
0 0 -7 -3.62 1.69
0 0 7 -0.28 1.95
0 0 -7 -1.21 1.83
0 0 -7 -0.76 2.13
0 0 -7 0.99 2.23
0 0 -8 91.38 9.85
0 0 -8 93.65 7.97
0 0 -8 85.38 9.33
0 0 -9 0.03 2.93
0 0 -9 0.89 2.63
0 0 -10 -0.84 2.89
0 0 -10 -3.40 2.27
0 0 -11 0.99 4.07
0 1 0 0.30 0.30
0 -1 0 -0.12 0.12
0 -1 0 0.12 0.16
0 -1 0 -0.06 0.12
0 1 -1 1999.41 50.28
0 1 1 1940.18 50.07
0 1 1 1921.54 51.13
0 1 1 1992.70 50.96
0 1 -1 1915.03 50.69
0 -1 -1 1927.96 51.13
0 -1 1 1996.98 50.26
0 -1 1 2021.12 50.51
0 -1 -1 1990.00 50.97
0 -1 1 1927.64 50.78
0 -1 -1 2077.49 50.18
0 1 -2 125.76 6.08
0 1 -2 123.06 5.39
0 1 -2 126.80 6.13
0 1 2 131.26 6.48
0 1 -2 125.82 5.37
0 1 2 125.00 6.10
0 -1 -2 123.26 5.98
0 -1 -2 129.43 4.25
0 -1 -2 124.46 4.47
0 -1 2 121.55 6.03
0 -1 2 127.13 5.42
0 -1 2 134.28 6.32
0 -1 -2 133.68 6.61
0 -1 -2 128.88 6.39
0 -1 -2 124.56 6.07
0 -1 2 125.42 5.40
0 1 3 87.14 5.46
0 1 -3 91.19 4.84
0 1 -3 84.15 4.30
0 1 -3 89.97 5.79
0 1 3 72.79 5.45
0 1 -3 83.15 5.64
0 -1 3 78.01 4.13
0 -1 -3 81.98 5.83
0 -1 3 85.64 5.73
0 -1 3 77.67 4.59
0 -1 -3 87.29 5.29
0 -1 -3 82.09 5.76
0 -1 -3 86.53 5.65
0 -1 3 85.89 5.72
0 1 -4 24.27 2.21
0 1 -4 19.38 3.62
0 1 4 22.43 4.11
0 1 -4 24.27 4.34
0 1 4 21.25 3.64
0 1 -4 20.80 3.03
0 -1 -4 20.60 3.61
0 -1 4 16.22 3.40
0 -1 -4 22.62 4.15
0 -1 -4 26.26 3.87
0 -1 -4 30.07 4.82
0 -1 4 22.93 2.68
0 -1 4 20.16 1.97
0 -1 4 29.24 4.58
0 1 5 43.88 5.36
0 1 -5 37.64 5.56
0 1 5 39.58 4.41
0 1 -5 48.69 4.30
0 1 -5 53.49 5.80
0 -1 -5 50.16 5.79
0 -1 5 44.00 6.36
0 -1 -5 37.43 4.67
0 -1 5 47.02 2.82
0 -1 -5 34.17 5.47
0 -1 5 51.76 5.45
0 -1 5 49.74 2.83
0 -1 5 41.46 4.13
0 -1 -5 48.99 4.70
0 1 6 22.98 4.00
0 1 -6 20.64 5.15
0 1 6 24.69 5.36
0 1 -6 21.82 4.74
0 1 -6 22.75 3.80
0 -1 6 22.97 4.58
0 -1 6 18.87 1.49
0 -1 6 16.88 3.33
0 -1 -6 15.91 4.01
0 -1 6 18.29 4.54
0 -1 -6 21.17 4.07
0 -1 6 20.47 1.52
0 -1 -6 19.55 4.94
0 -1 -6 23.03 4.98
0 1 7 52.36 7.96
0 1 7 57.08 5.74
0 1 -7 60.90 5.71
0 1 -7 46.97 7.91
0 1 -7 42.34 7.41
0 -1 -7 45.53 7.59
0 -1 7 44.58 5.56
0 -1 7 34.69 6.50
0 -1 -7 51.07 8.35
0 -1 7 50.18 8.13
0 -1 -7 49.21 5.66
0 1 -8 2.01 2.58
0 1 -8 -1.91 2.00
0 1 -8 2.02 2.29
0 -1 -8 2.52 2.98
0 -1 -8 0.55 2.41
0 1 -9 3.66 3.17
0 1 -9 -0.34 2.58
0 -1 -9 1.68 2.68
0 -1 -9 0.73 2.80
0 1 -10 10.38 4.67
0 1 -10 1.63 4.51
0 -1 -10 -0.18 2.57
0 -1 -10 3.63 3.72
0 1 -11 7.62 5.21
0 1 -11 4.66 4.90
0 -1 -11 8.69 6.64
0 -1 -11 5.01 4.19
0 2 0 148.99 6.58
0 2 0 150.16 5.92
0 2 0 151.12 5.72
0 2 0 152.12 7.05
0 -2 0 147.74 5.69
0 -2 0 142.15 6.93
0 -2 0 156.15 6.01
0 -2 0 138.40 6.36
0 2 -1 538.74 16.08
0 2 1 528.27 15.81
0 2 1 524.25 17.34
0 2 -1 519.47 15.50
0 2 1 516.98 15.84
0 2 1 522.20 16.63
0 2 -1 502.31 16.99
0 2 -1 513.69 16.17
0 -2 1 547.38 17.45
0 -2 -1 520.20 15.70
0 -2 -1 498.54 17.16
0 -2 1 510.26 16.04
0 -2 -1 511.70 15.73
0 -2 -1 516.18 16.57
0 -2 1 517.14 15.54
0 -2 1 520.68 15.96
0 2 -2 81.36 5.19
0 2 2 85.81 4.63
0 2 -2 89.15 4.92
0 2 -2 84.51 4.94
0 2 2 78.15 5.24
0 2 -2 91.50 5.29
0 2 2 97.31 5.50
0 2 2 87.12 5.68
0 -2 2 79.38 5.03
0 -2 -2 77.91 4.55
0 -2 -2 87.51 5.25
0 -2 -2 78.90 5.43
0 -2 2 83.99 4.71
0 -2 2 81.27 5.22
0 -2 -2 88.87 5.52
0 -2 2 73.86 4.72
0 2 3 9.88 2.48
0 2 -3 14.93 2.63
0 2 3 12.99 2.93
0 2 3 11.71 2.90
0 2 -3 11.81 2.51
0 2 -3 15.09 2.74
0 2 -3 13.29 2.69
0 -2 -3 15.03 3.13
0 -2 3 14.53 2.49
0 -2 -3 14.74 3.09
0 -2 -3 14.37 1.56
0 -2 -3 13.96 2.98
0 -2 3 10.80 2.34
0 -2 3 14.06 2.91
0 -2 3 12.00 2.77
0 -2 -3 11.73 1.88
0 -2 -3 12.33 2.69
0 2 -4 5.48 2.07
0 2 4 3.32 1.75
0 2 4 1.65 1.35
0 2 -4 4.28 1.98
0 2 -4 3.62 1.47
0 2 -4 2.95 1.05
0 -2 4 3.24 1.54
0 -2 -4 4.23 1.06
0 -2 -4 6.18 2.28
0 -2 -4 3.51 0.91
0 -2 4 4.38 1.68
0 -2 -4 3.82 2.02
0 -2 4 3.90 1.65
0 -2 -4 7.59 2.29
0 -2 -4 3.34 1.95
0 -2 4 3.22 1.49
0 2 -5 4.36 2.07
0 2 5 3.05 2.09
0 2 -5 6.15 2.06
0 2 -5 4.21 2.07
0 2 5 5.16 2.97
0 2 -5 5.85 1.45
0 -2 5 6.22 2.82
0 -2 -5 8.05 2.99
0 -2 -5 3.77 2.30
0 -2 5 4.62 2.11
0 -2 5 6.22 1.87
0 -2 -5 7.90 2.81
0 -2 -5 3.63 1.95
0 -2 5 5.99 1.91
0 2 6 1.24 1.50
0 2 -6 1.33 1.60
0 2 6 -1.43 1.37
0 2 -6 -0.02 1.54
0 -2 -6 -0.48 1.37
0 -2 6 0.17 1.75
0 -2 6 0.97 1.14
0 -2 -6 0.59 1.56
0 -2 6 -1.63 1.34
0 -2 -6 1.92 1.94
0 -2 6 0.14 0.98
0 -2 6 2.28 2.24
0 -2 -6 1.30 1.72
0 2 -7 1.70 1.98
0 2 7 -0.47 2.39
0 2 -7 5.02 2.36
0 2 7 2.62 1.56
0 2 -7 1.22 2.06
0 -2 7 1.75 2.50
0 -2 7 1.38 2.85
0 -2 7 3.58 1.43
0 -2 7 5.24 2.92
0 -2 -7 2.10 2.55
0 -2 -7 -0.21 2.36
0 -2 -7 5.58 2.82
0 2 -8 67.09 8.14
0 2 -8 71.48 8.59
0 2 -8 75.29 6.94
0 -2 -8 56.37 8.79
0 -2 -8 71.78 9.01
0 -2 -8 69.86 7.40
0 2 -9 17.67 5.75
0 2 -9 18.92 5.25
0 -2 -9 14.55 5.01
0 -2 -9 15.55 5.66
0 2 -10 2.75 4.37
0 2 -10 3.81 4.38
0 -2 -10 5.71 4.21
0 -2 -10 6.04 3.35
0 2 -11 0.38 4.38
0 2 -11 2.25 5.70
0 -2 -11 -5.55 4.15
0 -2 -11 1.19 4.41
0 3 0 -0.01 0.62
0 3 0 -0.42 0.81
0 3 0 -0.80 0.52
0 3 0 0.89 0.65
0 -3 0 -0.25 0.59
0 -3 0 -0.95 0.31
0 -3 0 1.79 1.36
0 -3 0 0.88 1.12
0 3 -1 181.38 8.63
0 3 -1 193.65 8.27
0 3 -1 184.78 7.65
0 3 1 175.99 7.76
0 3 1 181.54 9.09
0 3 1 187.00 8.08
0 3 -1 170.75 9.23
0 -3 -1 186.19 9.61
0 -3 1 195.26 9.92
0 -3 1 183.38 7.71
0 -3 -1 180.63 7.92
0 -3 -1 181.96 8.91
0 -3 1 192.26 8.30
0 -3 -1 186.59 7.85
0 -3 -1 183.14 9.19
0 -3 1 178.85 8.51
0 3 2 1.05 0.87
0 3 2 0.19 0.94
0 3 2 1.84 1.22
0 3 -2 -0.15 0.60
0 3 -2 0.23 0.56
0 3 -2 1.01 0.94
0 3 -2 0.41 0.75
0 -3 2 -0.19 0.53
0 -3 -2 0.83 0.64
0 -3 -2 -0.39 0.69
0 -3 -2 1.25 0.96
0 -3 2 0.70 1.07
0 -3 2 -0.21 0.59
0 -3 -2 -0.62 0.71
0 -3 2 0.73 1.06
0 3 -3 367.02 14.23
0 3 -3 342.12 14.99
0 3 3 379.49 15.25
0 3 -3 383.12 15.07
0 3 3 377.19 15.89
0 3 3 383.31 16.42
0 3 -3 394.07 14.83
0 -3 -3 368.61 13.12
0 -3 3 330.69 14.61
0 -3 3 399.62 15.79
0 -3 -3 363.36 15.51
0 -3 -3 348.09 14.46
0 -3 -3 390.00 15.09
0 -3 3 359.49 14.66
0 -3 -3 363.61 15.83
0 -3 3 371.55 14.13
0 -3 -3 386.44 14.15
0 3 -4 150.54 8.92
0 3 4 137.57 9.34
0 3 -4 139.54 8.37
0 3 -4 147.93 8.20
0 3 -4 139.91 8.97
0 3 4 139.06 9.46
0 -3 -4 137.40 9.37
0 -3 -4 124.33 8.77
0 -3 -4 147.67 9.10
0 -3 4 137.47 9.03
0 -3 4 130.99 8.54
0 -3 -4 136.59 6.93
0 -3 -4 137.37 9.34
0 -3 4 125.24 7.38
0 -3 4 150.60 8.72
0 -3 -4 138.14 6.46
0 3 5 12.69 3.56
0 3 -5 13.84 3.49
0 3 -5 9.65 2.76
0 3 5 11.85 3.64
0 3 -5 10.76 2.87
0 3 -5 10.14 3.15
0 -3 5 9.58 2.76
0 -3 5 11.26 3.31
0 -3 -5 10.67 3.08
0 -3 5 11.61 2.57
0 -3 -5 9.44 3.09
0 -3 -5 12.17 2.03
0 -3 -5 7.25 3.17
0 -3 -5 8.89 2.96
0 -3 -5 9.85 1.78
0 -3 5 8.85 2.81
0 3 -6 4.00 2.45
0 3 6 2.83 2.72
0 3 6 1.25 1.67
0 3 -6 7.74 2.86
0 3 -6 1.99 2.00
0 -3 6 3.57 2.54
0 -3 6 5.96 2.50
0 -3 6 2.87 1.68
0 -3 6 -1.09 1.41
0 -3 -6 0.96 2.37
0 -3 6 4.13 1.63
0 -3 -6 1.93 2.36
0 -3 -6 3.47 2.53
0 -3 -6 1.82 2.36
0 3 -7 11.27 2.76
0 3 7 6.00 3.40
0 3 -7 7.38 3.78
0 3 -7 11.14 3.92
0 -3 7 3.15 2.22
0 -3 -7 9.59 3.53
0 -3 -7 7.79 3.21
0 -3 7 2.71 2.43
0 -3 -7 6.90 3.60
0 -3 7 6.57 2.63
0 3 -8 4.93 3.97
0 3 -8 6.43 3.31
0 3 -8 9.01 2.91
0 -3 -8 13.77 5.40
0 -3 -8 15.15 4.12
0 -3 -8 4.60 3.36
0 3 -9 -1.20 3.02
0 3 -9 -3.86 3.06
0 -3 -9 -2.64 2.60
0 -3 -9 -4.01 3.29
0 3 -10 2.02 4.84
0 3 -10 -0.05 4.07
0 -3 -10 -0.04 2.88
0 -3 -10 2.80 3.46
0 4 0 1005.32 30.55
0 4 0 961.83 28.02
0 4 0 962.32 28.62
0 -4 0 983.41 28.77
0 -4 0 968.97 31.94
0 -4 0 818.21 29.43
0 -4 0 960.58 28.01
0 4 -1 736.88 24.70
0 4 1 727.25 25.66
0 4 -1 741.04 23.53
0 4 1 744.53 23.47
0 4 -1 709.59 26.09
0 4 1 741.19 23.21
0 4 -1 768.28 22.93
0 -4 1 733.13 23.71
0 -4 1 783.10 27.03
0 -4 -1 761.82 23.16
0 -4 -1 678.97 25.49
0 -4 1 761.63 24.84
0 -4 -1 754.12 26.63
0 -4 -1 722.36 23.31
0 -4 -1 743.63 25.33
0 -4 1 720.30 22.84
0 4 2 139.13 9.43
0 4 2 145.97 8.65
0 4 -2 144.73 7.52
0 4 2 138.87 7.85
0 4 2 142.48 7.88
0 4 -2 145.15 8.08
0 4 -2 128.35 8.89
0 4 -2 136.75 8.17
0 -4 -2 139.03 8.56
0 -4 -2 135.89 7.53
0 -4 2 119.54 7.06
0 -4 2 138.83 8.16
0 -4 2 139.80 9.37
0 -4 2 141.05 8.00
0 -4 -2 142.77 9.37
0 -4 -2 136.89 8.64
0 -4 -2 118.83 7.23
0 4 3 380.14 15.90
0 4 -3 377.61 16.91
0 4 -3 380.65 15.62
0 4 -3 408.67 15.56
0 4 3 393.39 15.72
0 4 -3 395.42 16.08
0 4 3 361.39 17.38
0 -4 3 376.58 15.42
0 -4 3 401.84 17.52
0 -4 -3 375.47 15.71
0 -4 3 360.35 15.17
0 -4 3 340.06 15.31
0 -4 -3 368.06 15.32
0 -4 -3 381.40 16.75
0 -4 -3 352.62 17.08
0 -4 -3 368.64 15.35
0 4 -4 85.01 6.78
0 4 -4 90.59 7.30
0 4 4 89.43 8.07
0 4 4 89.07 7.45
0 4 -4 87.30 7.23
0 4 -4 103.69 7.12
0 -4 -4 82.05 6.87
0 -4 -4 83.54 6.18
0 -4 -4 86.03 7.52
0 -4 4 99.04 6.76
0 -4 -4 91.09 7.19
0 -4 -4 98.10 6.06
0 -4 4 99.92 7.87
0 -4 4 79.22 6.92
0 -4 4 77.54 6.60
0 -4 -4 94.64 8.10
0 4 5 18.28 4.54
0 4 -5 20.56 4.18
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-10 2 5 0.40 2.09
-10 2 5 -2.40 1.83
10 2 -5 -1.42 2.53
10 2 -5 1.43 2.62
-10 -2 5 -2.72 1.58
-10 -2 5 4.01 3.53
-10 -2 5 -2.13 2.00
10 -2 -5 -0.68 2.42
10 -2 -5 -2.29 2.11
10 2 -4 9.65 2.91
-10 2 4 15.78 4.67
10 2 -4 8.94 3.56
10 2 -4 11.22 3.70
-10 2 4 12.83 3.57
-10 2 4 12.54 2.79
10 -2 -4 6.78 2.66
-10 -2 4 9.45 1.72
10 -2 -4 7.24 3.38
-10 -2 4 10.54 4.20
-10 -2 4 9.76 3.48
10 -2 -4 10.83 3.56
-10 -2 4 10.89 2.84
10 2 -3 12.28 3.38
-10 2 3 6.31 2.23
-10 2 3 12.73 4.45
-10 2 3 19.33 4.10
10 2 -3 13.77 2.89
10 2 -3 7.01 3.60
10 -2 -3 13.79 3.18
-10 -2 3 8.62 2.73
10 -2 -3 9.03 3.95
-10 -2 3 15.04 4.56
10 -2 -3 10.91 3.36
-10 -2 3 6.78 2.36
10 2 -2 5.02 2.43
10 2 -2 7.14 3.53
-10 2 2 7.02 3.09
10 2 -2 5.72 2.23
-10 2 2 11.61 1.89
-10 2 2 8.15 3.30
10 -2 -2 2.84 2.90
10 -2 -2 7.52 2.04
10 -2 -2 9.52 3.29
-10 -2 2 1.35 2.06
-10 -2 2 4.76 3.28
-10 -2 2 9.40 3.49
-10 -2 2 6.86 1.13
-10 -2 2 8.10 1.15
10 2 -1 6.69 3.61
-10 2 1 8.89 1.57
-10 2 1 11.27 1.90
10 2 -1 17.73 3.77
-10 2 1 10.00 3.53
10 2 -1 10.15 3.76
-10 2 1 11.11 3.81
10 -2 -1 4.93 2.81
-10 -2 1 17.46 4.07
10 -2 -1 12.22 4.21
-10 -2 1 11.65 1.99
10 -2 -1 13.44 1.61
-10 -2 1 12.93 3.33
-10 -2 1 9.48 1.82
-10 -2 1 12.11 4.09
10 -2 -1 14.00 1.96
-10 2 0 4.96 0.96
-10 2 0 10.59 2.30
10 2 0 6.56 3.96
10 2 0 6.97 2.54
-10 2 0 9.00 3.75
10 2 0 6.84 2.76
10 -2 0 9.28 3.18
10 -2 0 5.37 0.81
10 -2 0 9.38 2.14
10 -2 0 1.64 2.35
-10 -2 0 7.54 3.50
-10 -2 0 4.20 1.99
-10 -2 0 8.51 1.90
-10 -2 0 4.01 1.43
-10 -2 0 6.32 3.19
-10 2 -1 54.77 8.17
-10 2 -1 59.81 5.25
10 2 1 44.92 7.86
-10 2 -1 70.89 8.11
10 2 1 49.23 8.04
10 2 1 67.41 5.86
-10 -2 -1 75.78 8.23
10 -2 1 44.49 7.69
10 -2 1 63.78 5.35
10 -2 1 44.27 7.41
-10 -2 -1 68.14 5.57
-10 -2 -1 65.71 5.81
-10 -2 -1 62.69 9.14
-10 -2 -1 58.57 5.51
10 2 2 349.22 15.29
10 2 2 339.36 19.28
-10 2 -2 317.50 15.09
-10 2 -2 362.30 18.95
-10 2 -2 325.42 19.36
10 2 2 332.08 16.58
-10 -2 -2 331.99 14.90
-10 -2 -2 352.41 20.21
-10 -2 -2 353.96 18.46
-10 -2 -2 327.18 15.95
10 2 3 79.52 7.12
-10 2 -3 75.25 7.59
10 2 3 81.70 8.25
-10 2 -3 94.61 8.97
10 2 3 75.91 8.65
-10 -2 -3 70.35 7.46
10 -2 3 90.63 8.09
-10 -2 -3 71.89 7.11
-10 -2 -3 73.46 11.12
-10 -2 -3 94.54 9.17
10 -2 3 75.10 8.32
10 2 4 -0.14 2.09
-10 2 -4 0.59 3.07
10 2 4 0.28 3.00
-10 2 -4 2.56 3.15
-10 2 -4 -0.20 2.39
-10 -2 -4 0.74 3.16
-10 -2 -4 -1.65 2.26
-10 -2 -4 5.34 3.08
10 -2 4 -5.64 3.48
10 -2 4 2.25 3.14
-10 2 -5 3.12 3.84
-10 2 -5 6.17 4.04
-10 2 -5 3.26 3.46
-10 -2 -5 -0.58 3.59
-10 -2 -5 -4.08 2.70
-10 -2 -5 -0.27 3.44
-10 -2 -5 1.54 3.05
-10 2 -6 3.80 3.79
-10 2 -6 9.70 5.28
-10 -2 -6 6.25 4.05
-10 -2 -6 15.09 4.82
-10 -2 -6 10.44 4.32
-10 2 -7 -4.34 3.74
-10 2 -7 -2.60 2.71
-10 -2 -7 -0.02 3.75
-10 -2 -7 -4.50 3.64
10 3 -9 -7.66 3.38
10 -3 -9 5.14 4.17
10 3 -8 15.46 5.81
-10 3 8 2.08 5.12
-10 -3 8 6.96 5.04
10 -3 -8 19.25 5.56
-10 3 7 135.62 11.95
10 3 -7 144.67 12.52
10 -3 -7 145.78 12.36
-10 -3 7 115.25 11.74
10 3 -6 184.60 13.91
-10 3 6 186.42 13.82
-10 3 6 155.23 12.67
-10 -3 6 178.96 13.98
10 -3 -6 178.28 12.88
-10 3 5 -0.30 2.76
-10 3 5 -1.32 1.82
10 3 -5 -3.80 2.18
-10 3 5 2.26 2.96
-10 -3 5 0.48 3.05
10 -3 -5 2.55 3.78
10 -3 -5 -3.23 1.66
-10 3 4 1.17 2.07
10 3 -4 2.59 1.08
-10 3 4 1.07 2.16
10 3 -4 0.35 2.33
10 3 -4 -0.04 3.37
-10 3 4 -2.60 1.87
10 -3 -4 -1.62 3.14
-10 -3 4 5.16 3.33
-10 -3 4 0.41 2.02
-10 -3 4 7.15 3.63
10 -3 -4 5.66 2.77
10 -3 -4 2.47 2.47
10 3 -3 21.85 6.08
10 3 -3 29.97 4.96
-10 3 3 28.51 5.32
-10 3 3 33.40 6.85
10 3 -3 37.09 6.13
-10 -3 3 33.00 2.87
10 -3 -3 29.90 5.28
-10 -3 3 35.46 5.64
10 -3 -3 30.08 2.01
-10 -3 3 24.53 5.35
10 -3 -3 29.12 4.40
-10 -3 3 27.15 2.90
-10 -3 3 32.74 6.74
10 -3 -3 28.92 1.99
10 -3 -3 22.33 5.39
-10 3 2 11.64 3.41
-10 3 2 11.38 1.82
10 3 -2 10.91 3.96
10 3 -2 8.67 3.36
-10 3 2 8.42 3.80
10 3 -2 4.96 2.52
-10 -3 2 7.91 1.96
-10 -3 2 9.57 3.00
-10 -3 2 7.37 3.11
10 -3 -2 7.30 1.53
10 -3 -2 3.86 2.66
10 -3 -2 5.44 1.58
-10 -3 2 10.50 3.83
-10 -3 2 7.26 1.90
10 -3 -2 10.67 3.72
10 -3 -2 8.94 1.98
10 3 -1 41.57 7.98
-10 3 1 37.72 6.97
-10 3 1 35.64 3.23
10 3 -1 46.21 5.32
10 3 -1 41.22 7.23
-10 3 1 43.23 7.25
10 -3 -1 44.32 3.47
-10 -3 1 37.89 3.75
10 -3 -1 36.11 6.03
-10 -3 1 36.99 3.47
10 -3 -1 31.66 6.22
10 -3 -1 39.72 2.19
-10 -3 1 33.56 5.47
-10 -3 1 46.20 7.26
-10 -3 1 49.70 8.15
10 -3 -1 42.22 2.17
10 3 0 1.24 2.52
-10 3 0 7.16 3.50
10 3 0 8.24 3.24
-10 3 0 5.17 1.77
-10 3 0 6.22 3.29
10 3 0 4.47 3.47
-10 -3 0 1.91 1.67
-10 -3 0 2.11 3.61
-10 -3 0 8.59 2.14
-10 -3 0 7.35 3.12
10 -3 0 3.24 3.27
-10 -3 0 5.77 3.42
10 -3 0 2.47 1.44
10 -3 0 3.00 2.81
10 3 1 44.92 6.29
-10 3 -1 59.49 8.88
10 3 1 33.40 6.85
10 3 1 35.49 6.50
-10 3 -1 39.02 7.29
-10 -3 -1 48.00 5.53
10 -3 1 47.15 4.94
10 -3 1 24.22 5.87
-10 -3 -1 40.69 4.33
-10 -3 -1 41.85 7.50
-10 -3 -1 34.94 5.37
-10 -3 -1 41.35 7.84
10 3 2 352.51 16.23
-10 3 -2 328.93 18.64
10 3 2 323.72 19.34
-10 3 -2 334.89 15.49
-10 3 -2 328.17 19.62
10 -3 2 323.52 18.67
-10 -3 -2 350.97 18.68
-10 -3 -2 305.18 15.38
-10 -3 -2 328.75 15.63
-10 -3 -2 362.50 17.09
-10 -3 -2 365.42 20.80
10 3 3 8.01 5.14
10 3 3 14.30 3.91
-10 3 -3 16.51 5.11
-10 3 -3 11.78 3.08
-10 3 -3 18.31 5.54
-10 -3 -3 9.32 3.57
10 -3 3 1.10 3.62
10 -3 3 5.94 3.37
-10 -3 -3 9.54 4.39
-10 -3 -3 7.96 3.21
-10 -3 -3 17.77 4.67
-10 -3 -3 8.08 4.28
-10 3 -4 4.86 3.09
-10 3 -4 6.23 4.15
-10 3 -4 3.74 3.27
10 3 4 7.65 3.47
-10 -3 -4 8.01 4.08
-10 -3 -4 7.23 3.89
10 -3 4 8.57 4.86
-10 -3 -4 7.44 3.29
-10 3 -5 -0.48 3.18
-10 3 -5 6.94 2.52
10 3 5 0.42 2.90
-10 3 -5 6.01 2.86
-10 -3 -5 -1.25 2.94
-10 -3 -5 -0.50 2.62
-10 -3 -5 5.59 4.33
-10 3 -6 3.47 3.47
-10 3 -6 12.45 6.23
-10 -3 -6 2.32 3.19
-10 -3 -6 3.97 4.22
-10 -3 -6 8.96 6.12
-10 3 -7 6.45 4.94
-10 3 -7 1.01 4.97
-10 -3 -7 -3.09 4.14
-10 -3 -7 -3.52 5.26
-10 -3 -7 1.42 5.22
10 -4 -9 30.77 9.09
10 4 -8 1.08 2.84
10 -4 -8 2.69 3.46
-10 -4 8 -4.43 4.39
-10 4 7 4.40 4.05
10 4 -7 -3.57 2.93
10 -4 -7 -3.04 2.44
-10 -4 7 -4.10 2.98
10 4 -6 -2.38 2.51
-10 4 6 0.73 2.98
-10 -4 6 2.39 3.85
10 -4 -6 2.23 2.37
10 4 -5 2.45 2.68
-10 4 5 1.21 2.99
-10 4 5 -2.34 2.28
-10 -4 5 2.06 3.10
10 -4 -5 0.38 2.05
-10 4 4 2.75 3.32
10 4 -4 3.92 1.76
10 4 -4 0.37 2.45
-10 4 4 2.90 2.25
10 -4 -4 -1.46 2.07
-10 -4 4 6.55 3.33
10 -4 -4 4.74 2.12
-10 -4 4 1.58 3.03
-10 4 3 18.82 4.19
10 4 -3 16.83 4.44
10 4 -3 21.48 3.09
10 4 -3 18.89 4.50
-10 4 3 20.73 5.56
10 -4 -3 17.87 2.81
10 -4 -3 17.38 3.44
-10 -4 3 14.95 3.58
-10 -4 3 12.05 3.97
-10 -4 3 20.26 5.98
10 -4 -3 11.23 3.91
10 4 -2 1.66 2.37
-10 4 2 -1.13 2.08
10 4 -2 2.25 2.82
-10 4 2 -0.67 1.08
-10 4 2 -2.20 2.11
-10 -4 2 -2.89 1.43
-10 -4 2 -1.38 2.13
10 -4 -2 0.42 1.21
10 -4 -2 1.40 2.88
-10 -4 2 -2.77 1.98
10 -4 -2 -0.33 0.94
-10 -4 2 1.06 1.28
-10 -4 2 -0.13 2.30
-10 4 1 13.73 4.55
10 4 -1 15.59 4.95
-10 4 1 22.77 3.29
-10 4 1 14.59 4.25
10 4 -1 31.72 5.70
10 -4 -1 18.59 4.60
10 -4 -1 18.71 2.96
-10 -4 1 20.44 5.39
-10 -4 1 25.27 4.20
-10 -4 1 23.09 4.87
-10 -4 1 23.19 3.72
-10 -4 1 30.22 6.57
10 4 0 19.31 4.25
-10 4 0 16.42 4.89
-10 4 0 24.07 4.00
10 4 0 23.57 6.40
10 4 0 22.29 5.41
-10 4 0 15.99 4.67
-10 -4 0 22.23 3.80
10 -4 0 16.74 3.23
-10 -4 0 20.33 4.33
10 -4 0 20.16 5.50
-10 -4 0 28.09 6.18
-10 -4 0 26.12 6.47
-10 -4 0 22.47 4.87
10 4 1 87.67 10.25
-10 4 -1 80.61 9.07
-10 4 -1 111.43 10.63
10 4 1 105.62 8.45
-10 4 -1 110.94 7.63
-10 -4 -1 104.36 8.49
10 -4 1 76.91 7.02
-10 -4 -1 100.05 10.03
-10 -4 -1 94.65 7.45
-10 -4 -1 113.55 10.94
-10 -4 -1 93.29 8.10
-10 4 -2 24.51 4.28
-10 4 -2 14.89 4.67
-10 4 -2 23.79 6.37
10 4 2 25.22 6.41
10 4 2 37.02 6.33
-10 -4 -2 20.51 4.92
10 -4 2 27.38 5.07
-10 -4 -2 25.40 5.74
-10 -4 -2 19.03 6.54
-10 -4 -2 32.97 6.90
-10 -4 -2 28.20 5.02
10 4 3 3.14 3.66
-10 4 -3 7.39 3.24
10 4 3 9.12 4.58
-10 4 -3 1.01 3.45
-10 4 -3 1.88 2.72
-10 -4 -3 6.73 4.60
-10 -4 -3 2.07 3.31
10 -4 3 4.56 3.06
-10 -4 -3 8.75 4.20
-10 -4 -3 7.63 3.95
-10 -4 -3 0.95 3.32
-10 4 -4 -0.90 1.99
-10 4 -4 -1.00 2.54
-10 4 -4 -2.23 2.96
10 4 4 2.22 3.20
-10 -4 -4 -0.69 3.66
-10 -4 -4 -0.33 3.22
-10 -4 -4 -2.03 2.89
-10 4 -5 4.69 3.13
-10 4 -5 0.50 3.31
10 4 5 10.75 4.36
-10 4 -5 14.52 5.96
-10 -4 -5 13.21 5.74
-10 -4 -5 7.74 4.01
10 4 6 -4.00 2.95
-10 4 -6 0.39 3.61
-10 4 -6 -1.26 3.22
-10 -4 -6 -0.35 3.99
-10 -4 -6 -3.77 4.39
-10 -4 -6 -8.77 3.91
-10 4 -7 7.98 4.44
-10 -4 -7 -7.24 4.86
-10 -4 -7 -6.01 4.91
-10 -4 -7 -6.39 3.41
10 5 -9 1.77 4.13
10 -5 -9 -9.60 4.29
10 5 -8 8.34 4.00
10 -5 -8 -1.44 4.40
-10 -5 8 4.87 4.58
10 5 -7 14.48 5.43
-10 5 7 10.96 5.32
-10 -5 7 29.99 7.45
10 -5 -7 14.34 5.84
10 5 -6 0.84 3.17
-10 5 6 5.04 4.21
-10 -5 6 1.75 3.19
-10 5 5 -1.28 2.55
10 5 -5 1.99 2.38
-10 5 5 -1.93 2.29
10 -5 -5 2.96 2.26
-10 -5 5 0.71 3.03
-10 5 4 -0.60 2.08
10 5 -4 0.21 2.45
-10 5 4 4.09 2.95
10 5 -4 -1.06 1.64
-10 -5 4 3.54 3.16
-10 -5 4 -0.33 2.68
10 -5 -4 -0.29 2.40
10 -5 -4 1.37 1.89
10 5 -3 4.15 2.64
-10 5 3 -2.68 2.61
-10 5 3 0.34 2.27
10 5 -3 -1.59 1.49
10 5 -3 -3.64 1.41
10 -5 -3 -0.77 1.33
-10 -5 3 5.62 2.76
-10 -5 3 -2.67 1.82
10 -5 -3 -0.94 1.21
-10 5 2 14.31 4.72
-10 5 2 9.59 4.01
-10 5 2 9.99 2.77
10 5 -2 11.04 3.45
10 5 -2 20.54 5.19
10 -5 -2 6.37 3.68
-10 -5 2 10.30 4.23
-10 -5 2 9.79 3.68
-10 -5 2 10.93 3.01
-10 -5 2 9.56 3.90
10 5 -1 25.79 6.82
-10 5 1 18.82 4.79
-10 5 1 17.21 3.06
10 5 -1 18.06 4.58
-10 5 1 9.71 4.03
-10 -5 1 21.97 4.86
-10 -5 1 31.66 6.83
-10 -5 1 37.90 8.00
-10 -5 1 24.09 3.80
-10 -5 1 20.67 4.47
-10 5 0 2.64 2.75
10 5 0 -1.91 2.68
-10 5 0 -3.49 1.77
10 5 0 -0.44 1.74
-10 5 0 -1.09 1.40
-10 -5 0 -1.51 2.54
-10 -5 0 0.48 1.45
10 -5 0 -2.36 1.41
-10 -5 0 -3.70 1.95
-10 -5 0 -1.69 2.60
-10 -5 0 0.88 1.94
-10 5 -1 -1.49 2.17
-10 5 -1 3.44 3.10
10 5 1 5.80 3.17
-10 5 -1 -2.47 2.74
-10 -5 -1 6.42 2.29
-10 -5 -1 0.35 3.00
-10 -5 -1 -1.30 2.60
-10 -5 -1 -2.54 2.27
-10 -5 -1 -2.08 2.47
10 5 2 13.00 3.98
-10 5 -2 14.83 4.78
-10 5 -2 18.39 4.13
-10 5 -2 7.87 4.20
10 -5 2 14.31 4.27
-10 -5 -2 24.79 7.22
-10 -5 -2 9.30 4.03
-10 -5 -2 11.75 4.43
-10 -5 -2 12.09 4.70
-10 5 -3 65.11 10.10
-10 5 -3 73.52 8.99
-10 5 -3 79.11 8.37
10 5 3 85.71 8.66
-10 -5 -3 74.33 8.81
-10 -5 -3 90.86 13.39
-10 -5 -3 71.04 8.34
-10 5 -4 4.80 3.93
-10 5 -4 0.69 4.15
10 5 4 -3.16 2.48
-10 5 -4 2.31 3.75
-10 -5 -4 -0.10 2.86
-10 -5 -4 -4.47 2.47
-10 -5 -4 -0.02 3.13
10 5 5 -0.16 3.20
-10 5 -5 1.11 2.69
-10 5 -5 3.24 4.03
-10 5 -5 4.42 3.76
10 -5 5 3.48 6.06
-10 -5 -5 1.23 3.18
-10 -5 -5 0.26 4.43
10 5 6 4.97 4.30
-10 5 -6 4.91 4.06
-10 5 -6 6.08 4.19
-10 -5 -6 -1.40 4.64
-10 -5 -6 1.11 4.07
-10 5 -7 -3.90 5.30
-10 5 -7 -3.44 3.17
-10 -5 -7 0.96 4.75
-10 -5 -7 0.90 4.69
-10 -5 -7 -2.97 4.15
10 6 -8 -4.65 3.12
-10 -6 8 1.77 5.65
10 -6 -8 -4.21 3.57
-10 6 7 6.85 5.26
10 6 -7 2.62 3.24
-10 -6 7 8.35 5.92
10 -6 -7 -0.52 3.15
-10 6 6 29.77 8.02
10 6 -6 34.10 6.91
10 -6 -6 40.23 7.96
-10 -6 6 23.96 6.94
-10 6 5 -1.19 3.28
-10 6 5 5.53 4.04
10 6 -5 6.99 3.63
-10 -6 5 4.36 3.98
10 -6 -5 10.38 3.27
10 6 -4 17.03 3.75
-10 6 4 17.99 7.16
-10 6 4 20.70 4.52
10 6 -4 17.73 4.77
10 -6 -4 14.87 4.81
-10 -6 4 20.17 6.19
10 -6 -4 12.89 3.50
-10 -6 4 18.98 5.48
10 6 -3 19.87 5.21
-10 6 3 28.08 4.40
10 6 -3 24.50 4.43
-10 6 3 20.87 5.36
-10 -6 3 21.77 6.80
-10 -6 3 23.54 5.96
-10 6 2 -0.05 2.36
10 6 -2 3.59 2.84
10 6 -2 -2.46 1.66
-10 6 2 2.58 2.89
-10 6 2 0.54 2.15
10 6 -2 -2.98 2.01
-10 -6 2 1.81 2.41
-10 -6 2 -3.78 2.58
-10 6 1 5.44 3.28
-10 6 1 5.25 2.79
-10 6 1 2.93 3.35
10 6 -1 7.95 4.51
10 6 -1 5.80 3.18
-10 -6 1 4.14 2.98
-10 -6 1 7.63 3.37
-10 -6 1 5.01 3.47
-10 6 0 6.26 4.08
-10 6 0 5.92 2.95
-10 6 0 4.76 3.28
10 6 0 8.75 3.61
-10 -6 0 9.46 5.23
-10 -6 0 3.84 3.68
-10 -6 0 3.11 2.96
-10 -6 0 4.95 2.82
10 6 1 27.94 5.84
-10 6 -1 22.93 6.05
-10 6 -1 19.24 4.42
-10 6 -1 16.29 4.63
-10 -6 -1 24.99 7.13
-10 -6 -1 14.03 5.16
-10 -6 -1 17.74 4.76
-10 -6 -1 24.20 4.58
-10 6 -2 -0.19 2.55
10 6 2 -0.60 2.82
-10 6 -2 0.22 2.68
-10 6 -2 1.81 2.96
-10 -6 -2 -1.26 2.66
-10 -6 -2 4.97 3.69
-10 -6 -2 -3.15 3.97
-10 -6 -2 -2.95 2.86
-10 6 -3 6.52 3.78
10 6 3 10.12 4.85
-10 6 -3 -0.02 2.54
-10 6 -3 3.30 4.64
-10 -6 -3 9.92 4.79
-10 -6 -3 0.02 3.71
-10 -6 -3 3.37 3.30
-10 6 -4 4.74 4.21
-10 6 -4 4.14 4.02
-10 6 -4 0.81 2.96
10 6 4 -1.31 2.86
-10 -6 -4 -5.13 3.43
-10 -6 -4 -3.81 2.95
10 -6 4 3.82 5.78
-10 -6 -4 4.63 2.85
-10 6 -5 -3.09 3.28
10 6 5 4.87 3.88
-10 -6 -5 6.35 4.41
10 -6 5 3.43 6.59
-10 6 -6 -3.04 5.24
-10 6 -6 5.00 4.97
10 6 6 4.39 4.84
-10 -6 -6 -11.19 4.25
-10 -6 -6 -3.99 5.14
10 7 -8 -2.63 4.23
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0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 72673
_shelx_res_file
;
TITL TA34C_290523_0m_aP 21/c R = 0.05
shelx.res
created by SHELXL-2019/3 at 08:57:45 on 16-Apr-2025
CELL 0.71073 13.9944 11.0371 9.0560 90.000 99.936 90.000
ZERR 4.00 0.0008 0.0007 0.0005 0.000 0.002 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H N O
UNIT 52 60 12 16
MERG 2
EQIV $1 1-x,1-y,-z
EQIV $2 1-x,1-y,1-z
EQIV $3 x,1/2-y,-1/2+z
HTAB C9 O2_$1
HTAB C13 O4_$2
HTAB N2 O4_$3
FMAP 2
ACTA
BOND
BOND $H
CONF
WPDB 1
L.S. 20
PLAN -5
TEMP 25
WGHT 0.058500 0.521500
FVAR 0.52876
MOLE 1
O1 4 0.172305 0.439601 -0.173092 11.00000 0.05440 0.08808 =
0.06460 -0.00525 -0.00474 0.01058
O2 4 0.152211 0.522328 0.093495 11.00000 0.04380 0.05381 =
0.07712 0.00811 0.01764 0.01026
O3 4 0.292830 0.497552 0.332791 11.00000 0.05017 0.07166 =
0.05525 -0.00837 0.01280 0.01092
O4 4 0.734493 0.300536 0.348029 11.00000 0.05941 0.08315 =
0.03762 -0.00004 0.01843 0.00686
C7 1 0.510857 0.327735 0.017718 11.00000 0.04657 0.04632 =
0.05171 -0.00313 0.01566 0.00157
AFIX 43
H7 2 0.522223 0.308137 -0.077620 11.00000 -1.20000
AFIX 0
N1 3 0.578568 0.318309 0.130239 11.00000 0.03981 0.05275 =
0.05219 -0.00050 0.01792 0.00560
N3 3 0.980386 0.293876 0.395040 11.00000 0.06393 0.11610 =
0.06370 0.01003 0.00165 -0.02274
C1 1 0.339180 0.377019 -0.081691 11.00000 0.04991 0.04935 =
0.05219 -0.00423 0.01101 0.00172
AFIX 43
H1 2 0.347981 0.349974 -0.175678 11.00000 -1.20000
AFIX 0
C2 1 0.250366 0.424704 -0.062453 11.00000 0.04381 0.04923 =
0.05342 0.00478 0.00199 0.00034
C3 1 0.237215 0.464927 0.078045 11.00000 0.03641 0.04003 =
0.06346 0.00623 0.01105 0.00239
C4 1 0.312598 0.455590 0.199218 11.00000 0.04600 0.04126 =
0.05209 0.00178 0.01378 0.00253
C5 1 0.401090 0.407829 0.180092 11.00000 0.04191 0.05081 =
0.05265 0.00199 0.00809 0.00483
AFIX 43
H5 2 0.451361 0.401270 0.261518 11.00000 -1.20000
AFIX 0
C6 1 0.414652 0.369675 0.038837 11.00000 0.04318 0.04163 =
0.05325 -0.00108 0.01176 0.00156
N2 3 0.669241 0.288204 0.102940 11.00000 0.04096 0.05665 =
0.03957 -0.00167 0.01624 0.00467
AFIX 43
H2 2 0.678178 0.272351 0.013346 11.00000 -1.20000
AFIX 0
C8 1 0.743410 0.283954 0.218019 11.00000 0.04323 0.04547 =
0.04075 0.00236 0.01414 0.00046
C9 1 0.840268 0.256596 0.173224 11.00000 0.04215 0.05509 =
0.04468 0.00214 0.01050 0.00087
AFIX 23
H9A 2 0.841502 0.172809 0.141281 11.00000 -1.20000
H9B 2 0.848985 0.307709 0.089430 11.00000 -1.20000
AFIX 0
C10 1 0.918880 0.277579 0.297580 11.00000 0.04773 0.06499 =
0.04975 0.00774 0.01558 -0.00519
C11 1 0.172755 0.387556 -0.314031 11.00000 0.07625 0.09908 =
0.07038 -0.02138 -0.01105 0.00014
AFIX 33
H11A 2 0.112939 0.406117 -0.379339 11.00000 -1.50000
H11B 2 0.226071 0.419600 -0.355726 11.00000 -1.50000
H11C 2 0.179561 0.301281 -0.303628 11.00000 -1.50000
AFIX 0
C12 1 0.085147 0.449071 0.157282 11.00000 0.04695 0.07113 =
0.10082 0.00502 0.02211 -0.00487
AFIX 33
H12A 2 0.028134 0.495629 0.164137 11.00000 -1.50000
H12B 2 0.067467 0.379559 0.094810 11.00000 -1.50000
H12C 2 0.114932 0.422970 0.255613 11.00000 -1.50000
AFIX 0
C13 1 0.368909 0.494045 0.457328 11.00000 0.07217 0.07769 =
0.05222 -0.00497 0.00766 0.01829
AFIX 33
H13A 2 0.346330 0.525646 0.543898 11.00000 -1.50000
H13B 2 0.389969 0.411839 0.476062 11.00000 -1.50000
H13C 2 0.422169 0.542265 0.436720 11.00000 -1.50000
AFIX 0
HKLF 4
REM TA34C_290523_0m_aP 21/c R = 0.05
REM wR2 = 0.1558, GooF = S = 1.054, Restrained GooF = 1.054 for all data
REM R1 = 0.0530 for 1540 Fo > 4sig(Fo) and 0.1228 for all 2823 data
REM 181 parameters refined using 0 restraints
END
WGHT 0.0585 0.5230
REM Highest difference peak 0.154, deepest hole -0.230, 1-sigma level 0.047
Q1 1 0.0178 0.4422 0.0434 11.00000 0.05 0.15
Q2 1 -0.0107 0.5858 0.0897 11.00000 0.05 0.15
Q3 1 0.2138 0.3046 -0.3218 11.00000 0.05 0.14
Q4 1 0.4844 0.3609 -0.2685 11.00000 0.05 0.14
Q5 1 0.3561 0.4093 -0.2180 11.00000 0.05 0.14
;
_shelx_res_checksum 73657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.17230(13) 0.43960(19) -0.1731(2) 0.0708(6) Uani d 1 . .
O O2 0.15221(12) 0.52233(16) 0.0935(2) 0.0574(5) Uani d 1 . .
O O3 0.29283(12) 0.49755(17) 0.3328(2) 0.0586(5) Uani d 1 . .
O O4 0.73449(12) 0.30054(17) 0.34803(19) 0.0589(5) Uani d 1 . .
C C7 0.51086(18) 0.3277(2) 0.0177(3) 0.0473(6) Uani d 1 . .
H H7 0.522223 0.308137 -0.077620 0.057 Uiso calc 1 . .
N N1 0.57857(14) 0.31831(18) 0.1302(2) 0.0471(5) Uani d 1 . .
N N3 0.98039(19) 0.2939(3) 0.3950(3) 0.0824(9) Uani d 1 . .
C C1 0.33918(18) 0.3770(2) -0.0817(3) 0.0502(7) Uani d 1 . .
H H1 0.347981 0.349974 -0.175678 0.060 Uiso calc 1 . .
C C2 0.25037(18) 0.4247(2) -0.0625(3) 0.0496(7) Uani d 1 . .
C C3 0.23722(17) 0.4649(2) 0.0780(3) 0.0463(6) Uani d 1 . .
C C4 0.31260(18) 0.4556(2) 0.1992(3) 0.0458(6) Uani d 1 . .
C C5 0.40109(18) 0.4078(2) 0.1801(3) 0.0485(7) Uani d 1 . .
H H5 0.451361 0.401270 0.261518 0.058 Uiso calc 1 . .
C C6 0.41465(17) 0.3697(2) 0.0388(3) 0.0456(6) Uani d 1 . .
N N2 0.66924(14) 0.28820(18) 0.1029(2) 0.0446(5) Uani d 1 . .
H H2 0.678178 0.272351 0.013346 0.054 Uiso calc 1 . .
C C8 0.74341(17) 0.2840(2) 0.2180(3) 0.0423(6) Uani d 1 . .
C C9 0.84027(16) 0.2566(2) 0.1732(3) 0.0470(6) Uani d 1 . .
H H9A 0.841502 0.172809 0.141281 0.056 Uiso calc 1 . .
H H9B 0.848985 0.307709 0.089430 0.056 Uiso calc 1 . .
C C10 0.9189(2) 0.2776(3) 0.2976(3) 0.0533(7) Uani d 1 . .
C C11 0.1728(2) 0.3876(3) -0.3140(4) 0.0847(10) Uani d 1 . .
H H11A 0.112939 0.406117 -0.379339 0.127 Uiso calc 1 . .
H H11B 0.226071 0.419600 -0.355726 0.127 Uiso calc 1 . .
H H11C 0.179561 0.301281 -0.303628 0.127 Uiso calc 1 . .
C C12 0.0851(2) 0.4491(3) 0.1573(4) 0.0719(9) Uani d 1 . .
H H12A 0.028134 0.495629 0.164137 0.108 Uiso calc 1 . .
H H12B 0.067467 0.379559 0.094810 0.108 Uiso calc 1 . .
H H12C 0.114932 0.422970 0.255613 0.108 Uiso calc 1 . .
C C13 0.3689(2) 0.4940(3) 0.4573(3) 0.0677(8) Uani d 1 . .
H H13A 0.346330 0.525646 0.543898 0.102 Uiso calc 1 . .
H H13B 0.389969 0.411839 0.476062 0.102 Uiso calc 1 . .
H H13C 0.422169 0.542265 0.436720 0.102 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 0.0544(12) 0.0881(15) 0.0646(13) 0.0106(10) -0.0047(10) -0.0052(11)
O2 0.0438(10) 0.0538(11) 0.0771(13) 0.0103(9) 0.0176(9) 0.0081(9)
O3 0.0502(11) 0.0717(13) 0.0553(12) 0.0109(9) 0.0128(9) -0.0084(9)
O4 0.0594(12) 0.0831(14) 0.0376(10) 0.0069(10) 0.0184(9) 0.0000(9)
C7 0.0466(15) 0.0463(15) 0.0517(16) 0.0016(12) 0.0157(13) -0.0031(12)
N1 0.0398(12) 0.0527(13) 0.0522(13) 0.0056(10) 0.0179(11) -0.0005(10)
N3 0.0639(17) 0.116(2) 0.0637(17) -0.0227(16) 0.0017(14) 0.0100(16)
C1 0.0499(16) 0.0494(15) 0.0522(16) 0.0017(12) 0.0110(14) -0.0042(12)
C2 0.0438(15) 0.0492(15) 0.0534(17) 0.0003(12) 0.0020(13) 0.0048(13)
C3 0.0364(14) 0.0400(14) 0.0635(18) 0.0024(11) 0.0110(13) 0.0062(12)
C4 0.0460(15) 0.0413(14) 0.0521(16) 0.0025(11) 0.0138(13) 0.0018(12)
C5 0.0419(15) 0.0508(16) 0.0527(16) 0.0048(12) 0.0081(12) 0.0020(12)
C6 0.0432(15) 0.0416(14) 0.0532(16) 0.0016(11) 0.0118(13) -0.0011(12)
N2 0.0410(12) 0.0567(13) 0.0396(12) 0.0047(10) 0.0162(10) -0.0017(10)
C8 0.0432(15) 0.0455(14) 0.0407(15) 0.0005(11) 0.0141(12) 0.0024(11)
C9 0.0421(15) 0.0551(16) 0.0447(15) 0.0009(12) 0.0105(12) 0.0021(12)
C10 0.0477(17) 0.0650(18) 0.0497(17) -0.0052(14) 0.0156(14) 0.0077(14)
C11 0.076(2) 0.099(3) 0.070(2) 0.0001(19) -0.0110(18) -0.021(2)
C12 0.0469(17) 0.071(2) 0.101(2) -0.0049(15) 0.0221(17) 0.0050(18)
C13 0.072(2) 0.078(2) 0.0522(18) 0.0183(17) 0.0077(16) -0.0050(15)
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
C2 O1 C11 . . 119.5(2) ?
C3 O2 C12 . . 114.76(19) ?
C4 O3 C13 . . 117.24(19) ?
N1 C7 C6 . . 119.7(2) ?
N1 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C7 N1 N2 . . 117.3(2) ?
C6 C1 C2 . . 120.1(2) ?
C6 C1 H1 . . 120.0 ?
C2 C1 H1 . . 120.0 ?
O1 C2 C1 . . 125.2(2) ?
O1 C2 C3 . . 114.8(2) ?
C1 C2 C3 . . 119.9(2) ?
O2 C3 C4 . . 120.4(2) ?
O2 C3 C2 . . 119.6(2) ?
C4 C3 C2 . . 119.8(2) ?
O3 C4 C5 . . 124.2(2) ?
O3 C4 C3 . . 115.6(2) ?
C5 C4 C3 . . 120.2(2) ?
C4 C5 C6 . . 119.8(2) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C1 C6 C5 . . 120.1(2) ?
C1 C6 C7 . . 120.5(2) ?
C5 C6 C7 . . 119.3(2) ?
C8 N2 N1 . . 118.96(19) ?
C8 N2 H2 . . 120.5 ?
N1 N2 H2 . . 120.5 ?
O4 C8 N2 . . 123.5(2) ?
O4 C8 C9 . . 122.4(2) ?
N2 C8 C9 . . 114.1(2) ?
C10 C9 C8 . . 110.8(2) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
N3 C10 C9 . . 179.9(4) ?
O1 C11 H11A . . 109.5 ?
O1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O2 C12 H12A . . 109.5 ?
O2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
O2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O3 C13 H13A . . 109.5 ?
O3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
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 C2 . 1.359(3) ?
O1 C11 . 1.401(3) ?
O2 C3 . 1.376(3) ?
O2 C12 . 1.434(3) ?
O3 C4 . 1.367(3) ?
O3 C13 . 1.412(3) ?
O4 C8 . 1.219(3) ?
C7 N1 . 1.270(3) ?
C7 C6 . 1.467(3) ?
C7 H7 . 0.9300 ?
N1 N2 . 1.375(3) ?
N3 C10 . 1.136(3) ?
C1 C6 . 1.384(3) ?
C1 C2 . 1.388(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.389(4) ?
C3 C4 . 1.389(3) ?
C4 C5 . 1.384(3) ?
C5 C6 . 1.390(3) ?
C5 H5 . 0.9300 ?
N2 C8 . 1.339(3) ?
N2 H2 . 0.8600 ?
C8 C9 . 1.511(3) ?
C9 C10 . 1.451(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
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
C9 H9B O2 3_665 0.97 2.50 3.448(3) 165 yes
C13 H13A O4 3_666 0.96 2.51 3.350(3) 146 yes
N2 H2 O4 4_565 0.86 1.98 2.802(3) 160 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 C7 N1 N2 . . . . -174.8(2) ?
C11 O1 C2 C1 . . . . 10.5(4) ?
C11 O1 C2 C3 . . . . -171.3(3) ?
C6 C1 C2 O1 . . . . 178.0(2) ?
C6 C1 C2 C3 . . . . -0.1(4) ?
C12 O2 C3 C4 . . . . -81.8(3) ?
C12 O2 C3 C2 . . . . 103.3(3) ?
O1 C2 C3 O2 . . . . -4.3(3) ?
C1 C2 C3 O2 . . . . 174.0(2) ?
O1 C2 C3 C4 . . . . -179.2(2) ?
C1 C2 C3 C4 . . . . -1.0(4) ?
C13 O3 C4 C5 . . . . 1.6(4) ?
C13 O3 C4 C3 . . . . -177.5(2) ?
O2 C3 C4 O3 . . . . 5.1(3) ?
C2 C3 C4 O3 . . . . 180.0(2) ?
O2 C3 C4 C5 . . . . -174.0(2) ?
C2 C3 C4 C5 . . . . 0.8(4) ?
O3 C4 C5 C6 . . . . -178.7(2) ?
C3 C4 C5 C6 . . . . 0.3(4) ?
C2 C1 C6 C5 . . . . 1.3(4) ?
C2 C1 C6 C7 . . . . -175.5(2) ?
C4 C5 C6 C1 . . . . -1.4(4) ?
C4 C5 C6 C7 . . . . 175.4(2) ?
N1 C7 C6 C1 . . . . -178.0(2) ?
N1 C7 C6 C5 . . . . 5.1(4) ?
C7 N1 N2 C8 . . . . 176.4(2) ?
N1 N2 C8 O4 . . . . 3.2(4) ?
N1 N2 C8 C9 . . . . -176.8(2) ?
O4 C8 C9 C10 . . . . -11.6(3) ?
N2 C8 C9 C10 . . . . 168.4(2) ?