#------------------------------------------------------------------------------
#$Date: 2023-09-09 03:36:17 +0200 (Sat, 09 Sep 2023) $
#$Revision: 286283 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022854.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_2022854
loop_
_publ_author_name
'Bansal, Ravi'
'Butcher, Ray J.'
'Gupta, Sushil K.'
_publ_section_title
;
Synthesis, crystal structure, Hirshfeld surface analysis, DFT and NBO
study of ethyl
1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
;
_journal_coeditor_code HB8074
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902300748X
_journal_volume 79
_journal_year 2023
_chemical_absolute_configuration unk
_chemical_formula_iupac 'C32 H28 F2 N2 O2'
_chemical_formula_moiety 'C32 H28 F2 N2 O2'
_chemical_formula_sum 'C32 H28 F2 N2 O2'
_chemical_formula_weight 510.56
_chemical_name_systematic
;Ethyl
1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 91.317(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8072(12)
_cell_length_b 17.795(2)
_cell_length_c 16.222(2)
_cell_measurement_reflns_used 8110
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 25.94
_cell_measurement_theta_min 2.51
_cell_volume 2541.7(5)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method \w
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1526
_diffrn_reflns_av_unetI/netI 0.1351
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 44124
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.890
_diffrn_reflns_theta_min 1.699
_exptl_absorpt_coefficient_mu 0.093
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.5438
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.334
_exptl_crystal_description plate
_exptl_crystal_F_000 1072
_exptl_crystal_size_max 0.31
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.09
_refine_diff_density_max 1.039
_refine_diff_density_min -0.542
_refine_ls_abs_structure_details
;
Flack x determined using 2653 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.4(7)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.167
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 689
_refine_ls_number_reflns 10842
_refine_ls_number_restraints 75
_refine_ls_restrained_S_all 1.167
_refine_ls_R_factor_all 0.1470
_refine_ls_R_factor_gt 0.1177
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2970
_refine_ls_wR_factor_ref 0.3238
_reflns_number_gt 8132
_reflns_number_total 10842
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8074sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 2541.7(6)
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 2022854
_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
;
1 0 0 0.14 0.24
-1 0 0 1.81 0.53
-1 0 0 1.83 0.52
-2 0 0 266.05 35.37
2 0 0 254.96 35.35
-3 0 0 5.33 1.73
-3 0 0 5.55 1.63
3 0 0 3.18 1.51
-3 0 0 6.34 1.29
3 0 0 5.36 1.68
4 0 0 8.63 2.63
-4 0 0 11.64 3.55
-4 0 0 10.67 2.04
4 0 0 8.38 2.58
-4 0 0 10.24 2.70
5 0 0 22.41 5.02
-5 0 0 25.20 5.33
-5 0 0 24.03 3.90
-5 0 0 28.25 5.28
5 0 0 31.57 5.54
6 0 0 15.14 4.63
6 0 0 27.16 4.29
-6 0 0 22.68 3.65
-6 0 0 23.62 5.33
-7 0 0 1.51 1.48
-7 0 0 0.16 2.91
7 0 0 0.51 1.21
7 0 0 1.24 2.44
7 0 0 -3.00 1.75
-7 0 0 -1.16 4.30
-8 0 0 71.55 9.91
8 0 0 62.85 10.97
8 0 0 53.15 11.01
-8 0 0 67.73 11.17
8 0 0 72.43 10.79
-8 0 0 82.09 11.99
-9 0 0 11.07 6.14
9 0 0 2.62 2.37
9 0 0 3.38 3.33
-9 0 0 9.40 4.87
9 0 0 7.32 4.31
10 0 0 25.40 5.44
10 0 0 6.77 4.99
-10 0 0 25.76 8.55
-10 0 0 14.36 3.78
-10 0 0 28.06 7.28
-11 0 0 -7.42 9.55
-11 0 0 0.01 4.59
-1 -1 0 434.80 68.80
1 -1 0 591.90 68.96
-2 -1 0 506.07 66.56
-2 -1 0 454.50 66.51
-2 -1 0 479.68 66.19
2 -1 0 491.69 66.61
-2 1 0 532.82 66.31
-2 1 0 547.10 66.68
2 1 0 439.26 66.51
-3 -1 0 80.66 12.79
-3 -1 0 72.17 12.70
-3 -1 0 90.81 12.31
3 -1 0 95.15 12.95
-3 1 0 88.86 12.41
-3 1 0 110.92 13.48
3 1 0 87.97 12.77
-3 1 0 105.72 12.79
4 -1 0 54.88 9.69
-4 -1 0 63.47 9.92
-4 -1 0 72.18 9.32
4 -1 0 68.43 10.06
-4 -1 0 72.69 10.15
-4 1 0 72.34 9.91
-4 1 0 69.22 9.45
4 1 0 59.24 9.86
-4 1 0 75.81 10.21
5 -1 0 90.78 12.43
-5 -1 0 97.03 12.84
-5 -1 0 91.90 11.67
5 -1 0 80.22 12.56
-5 -1 0 72.74 12.32
-5 1 0 87.62 12.70
-5 1 0 81.06 12.33
5 1 0 72.49 12.26
-6 -1 0 7.33 2.91
6 -1 0 11.09 3.38
-6 -1 0 7.00 3.00
6 -1 0 3.83 2.46
6 1 0 19.28 3.29
-6 1 0 1.97 2.31
-6 1 0 14.22 2.41
-6 1 0 7.81 2.97
6 1 0 12.25 3.34
-7 -1 0 8.19 2.03
-7 -1 0 -0.41 2.66
7 -1 0 -0.21 2.01
7 -1 0 7.57 2.40
7 -1 0 4.49 2.59
-7 -1 0 7.60 3.85
7 1 0 0.52 2.34
7 1 0 6.35 2.16
-7 1 0 7.04 2.15
-7 1 0 3.94 2.77
7 1 0 2.16 2.35
-7 1 0 0.22 2.32
-8 -1 0 20.77 3.86
8 -1 0 16.72 5.21
8 -1 0 15.73 5.38
-8 -1 0 20.23 5.72
8 -1 0 22.00 4.94
-8 -1 0 11.24 4.90
-8 1 0 16.60 5.10
8 1 0 17.74 5.40
8 1 0 23.12 4.82
-8 1 0 22.23 4.30
-8 1 0 22.67 6.04
-9 -1 0 29.92 4.99
-9 -1 0 30.65 8.32
9 -1 0 38.66 7.41
9 -1 0 29.07 7.37
-9 -1 0 21.50 6.90
-9 1 0 62.67 11.20
-9 1 0 15.42 6.44
9 1 0 39.34 6.91
-9 1 0 38.17 6.21
-10 -1 0 26.51 7.95
-10 -1 0 47.18 12.31
10 -1 0 10.50 6.13
-10 -1 0 16.22 3.51
10 -1 0 22.57 5.60
10 1 0 9.10 4.28
10 1 0 11.04 6.49
-10 1 0 31.01 9.63
-10 1 0 8.86 6.35
-10 1 0 22.82 4.12
11 -1 0 -6.52 6.24
-11 -1 0 6.66 2.54
-11 -1 0 -5.48 9.13
-11 1 0 1.66 2.86
11 1 0 -6.77 5.74
-11 1 0 -2.93 7.16
1 -2 0 125.47 20.09
-1 -2 0 142.76 19.95
1 -2 0 163.38 20.01
-1 2 0 156.63 20.00
1 2 0 157.04 19.94
1 2 0 137.89 19.92
-2 -2 0 19.82 3.46
2 -2 0 25.63 3.45
2 -2 0 22.03 3.71
-2 2 0 22.67 3.64
2 2 0 26.58 3.52
-2 2 0 18.43 3.28
3 -2 0 252.12 37.98
-3 -2 0 262.66 37.90
-3 2 0 300.45 37.83
-3 2 0 301.18 38.15
-3 2 0 272.12 37.59
-4 -2 0 123.64 15.72
4 -2 0 95.91 15.28
4 -2 0 113.20 15.73
-4 -2 0 104.47 15.53
-4 -2 0 119.35 14.84
4 2 0 89.77 15.38
4 2 0 90.74 15.33
-4 2 0 111.84 15.07
-4 2 0 132.60 15.96
-4 2 0 114.08 15.41
5 -2 0 68.85 10.90
-5 -2 0 64.31 10.66
5 -2 0 71.14 10.80
-5 -2 0 73.07 9.86
-5 -2 0 76.26 10.96
5 2 0 66.55 10.72
-5 2 0 67.82 10.51
-5 2 0 74.26 10.15
-5 2 0 78.63 11.20
6 -2 0 52.40 9.95
-6 -2 0 68.38 10.66
-6 -2 0 66.96 9.26
-6 -2 0 63.74 10.35
6 -2 0 78.50 10.27
6 -2 0 63.20 10.49
-6 2 0 73.81 9.62
-6 2 0 80.47 11.13
-6 2 0 60.03 10.07
6 2 0 66.82 9.87
6 2 0 58.80 10.15
7 -2 0 8.74 3.81
-7 -2 0 12.23 4.44
-7 -2 0 7.54 3.55
7 -2 0 12.69 3.05
7 -2 0 5.15 3.04
-7 -2 0 14.44 2.46
-7 2 0 7.71 4.26
7 2 0 3.96 3.13
-7 2 0 3.53 2.86
7 2 0 11.71 2.93
-7 2 0 16.95 3.21
8 -2 0 16.52 4.36
-8 -2 0 22.08 5.41
8 -2 0 16.28 4.90
8 -2 0 5.93 4.22
-8 -2 0 23.02 5.41
-8 -2 0 13.40 2.89
8 2 0 12.38 3.61
-8 2 0 12.03 5.65
-8 2 0 13.14 3.27
8 2 0 10.44 3.90
-8 2 0 9.12 3.87
-9 -2 0 16.96 3.43
-9 -2 0 23.74 7.08
9 -2 0 19.51 5.02
9 -2 0 18.34 5.15
9 -2 0 16.30 6.22
-9 -2 0 19.05 5.88
-9 2 0 10.77 4.92
9 2 0 20.18 4.60
9 2 0 9.29 4.77
-9 2 0 22.08 4.41
-9 2 0 29.28 8.46
-10 -2 0 4.79 2.10
10 -2 0 5.86 4.50
10 -2 0 1.11 5.12
10 -2 0 13.94 4.53
-10 -2 0 8.33 7.51
-10 -2 0 9.18 7.30
-10 2 0 4.17 5.43
10 2 0 7.46 3.78
-10 2 0 2.58 2.53
-10 2 0 16.27 7.79
11 -2 0 -6.65 6.56
-11 -2 0 -1.53 8.46
-11 2 0 -22.33 18.52
11 2 0 0.51 6.26
-11 2 0 3.78 3.01
0 -3 0 0.07 0.30
0 -3 0 -0.37 0.42
0 -3 0 -0.03 0.18
0 3 0 -0.10 0.40
0 3 0 0.07 0.43
-1 -3 0 6.16 0.97
1 -3 0 3.77 1.23
1 -3 0 6.16 1.10
-1 3 0 7.63 1.43
-1 3 0 6.35 1.26
-1 3 0 4.05 1.22
-2 -3 0 14.79 2.87
-2 -3 0 12.83 2.57
2 -3 0 20.08 3.11
-2 3 0 17.36 2.64
2 3 0 19.56 2.60
-2 3 0 17.20 3.02
-3 -3 0 123.71 16.74
3 -3 0 122.32 16.82
-3 -3 0 103.20 16.48
-3 3 0 106.62 16.29
-3 3 0 137.27 16.51
-3 3 0 119.71 16.79
4 -3 0 28.64 4.96
-4 -3 0 23.56 4.62
-4 -3 0 26.18 4.56
-4 -3 0 29.08 3.82
4 -3 0 19.84 4.16
4 3 0 25.14 4.39
-4 3 0 28.09 4.38
-4 3 0 28.27 4.15
-4 3 0 28.42 4.90
-5 -3 0 14.91 2.34
5 -3 0 12.70 4.31
-5 -3 0 11.93 3.69
5 -3 0 11.54 3.48
-5 -3 0 21.61 4.02
5 3 0 10.16 3.13
5 3 0 15.28 3.05
-5 3 0 15.69 3.31
-5 3 0 21.40 3.44
-6 -3 0 32.67 6.95
-6 -3 0 52.10 7.61
-6 -3 0 47.26 5.95
6 -3 0 53.66 7.15
6 -3 0 35.76 6.71
6 3 0 34.39 6.78
-6 3 0 42.77 7.38
-6 3 0 34.55 6.85
7 -3 0 21.93 5.11
-7 -3 0 16.09 2.93
-7 -3 0 22.23 5.44
7 3 0 10.70 4.41
-7 3 0 23.47 4.32
-7 3 0 21.44 5.82
7 3 0 21.74 4.09
-8 -3 0 14.22 2.61
8 -3 0 13.79 4.58
8 -3 0 16.76 4.34
8 -3 0 9.71 4.10
-8 -3 0 18.19 5.50
-8 -3 0 8.00 4.78
-8 3 0 13.98 3.67
-8 3 0 13.88 5.85
8 3 0 13.44 3.57
-8 3 0 7.57 4.35
-9 -3 0 34.38 7.78
9 -3 0 28.50 6.29
-9 -3 0 48.77 9.54
9 -3 0 23.73 7.50
9 -3 0 25.12 6.26
-9 -3 0 27.26 4.22
9 3 0 17.17 5.89
-9 3 0 19.04 6.38
-9 3 0 38.45 9.76
-9 3 0 32.13 5.69
-10 -3 0 2.29 6.79
-10 -3 0 2.89 5.61
10 -3 0 6.47 3.57
10 -3 0 15.06 6.36
10 -3 0 4.99 4.40
10 3 0 2.03 4.25
-10 3 0 6.79 7.39
-10 3 0 4.94 2.95
-10 3 0 -5.31 4.83
11 -3 0 -2.16 6.79
-11 -3 0 8.90 9.29
11 3 0 12.85 6.30
-11 3 0 26.18 11.17
0 -4 0 13.68 2.53
0 -4 0 18.32 2.30
0 -4 0 14.86 2.36
0 4 0 12.69 2.39
1 -4 0 442.74 57.00
-1 -4 0 421.18 56.64
1 -4 0 433.74 56.87
1 4 0 387.28 56.76
2 -4 0 360.58 60.35
-2 -4 0 489.63 60.17
2 4 0 429.04 60.03
-2 4 0 498.60 60.22
3 -4 0 74.50 11.55
-3 -4 0 74.91 11.56
3 -4 0 89.34 11.30
-3 4 0 73.05 11.53
-3 4 0 67.58 11.11
-3 4 0 93.94 11.30
-4 -4 0 11.54 1.80
4 -4 0 7.98 2.70
4 -4 0 10.72 2.49
-4 -4 0 6.48 2.38
-4 -4 0 7.74 2.78
-4 4 0 9.77 2.40
-4 4 0 8.38 2.21
-4 4 0 8.62 2.98
4 4 0 10.17 2.27
5 -4 0 156.72 23.28
-5 -4 0 147.64 23.55
5 -4 0 157.28 23.72
-5 -4 0 180.99 22.56
-5 -4 0 178.77 23.61
5 4 0 160.90 22.91
-5 4 0 187.42 24.01
-5 4 0 156.80 23.22
5 4 0 167.89 23.27
-6 -4 0 63.06 10.94
6 -4 0 65.00 10.57
-6 4 0 74.96 10.32
-6 4 0 79.64 11.71
6 4 0 70.26 10.22
7 -4 0 17.80 4.97
-7 -4 0 30.35 6.29
7 -4 0 25.73 5.93
-7 -4 0 16.98 5.30
-7 -4 0 20.33 3.20
7 -4 0 25.73 5.17
-7 4 0 23.22 4.71
-7 4 0 22.82 5.88
-7 4 0 12.44 4.31
7 4 0 24.81 4.06
8 -4 0 17.61 4.75
-8 -4 0 17.78 5.21
-8 -4 0 17.43 2.75
8 -4 0 14.86 4.93
-8 -4 0 20.97 5.86
8 -4 0 15.37 5.40
-8 4 0 19.29 4.17
8 4 0 17.85 3.89
8 4 0 7.71 3.66
-8 4 0 9.07 3.88
-8 4 0 22.54 6.88
9 -4 0 12.60 4.13
-9 -4 0 5.53 5.49
9 -4 0 5.61 5.16
9 -4 0 10.46 4.14
-9 4 0 6.51 2.97
-9 4 0 5.90 6.44
9 4 0 7.58 3.68
-9 4 0 4.35 4.38
10 -4 0 6.88 6.07
-10 -4 0 4.59 5.97
10 -4 0 2.35 3.63
10 -4 0 0.88 2.89
-10 -4 0 3.97 5.46
-10 4 0 3.57 5.22
-10 4 0 6.90 2.92
10 4 0 5.66 4.57
-10 4 0 -6.12 7.19
11 -4 0 -0.28 7.18
-11 -4 0 -2.55 8.65
-11 4 0 17.85 11.62
0 -5 0 0.34 0.36
0 -5 0 0.00 0.44
0 -5 0 0.18 0.64
0 5 0 0.26 0.67
0 5 0 0.29 0.68
-1 -5 0 258.34 35.23
1 -5 0 259.37 35.05
-1 -5 0 259.34 34.67
1 -5 0 262.39 34.97
-1 5 0 280.32 34.97
1 5 0 268.76 34.88
-1 5 0 224.98 34.91
-1 5 0 245.79 34.96
-2 5 0 17.02 3.04
2 5 0 16.21 2.32
-2 5 0 16.86 3.19
3 -5 0 82.96 10.62
3 -5 0 62.54 10.87
-3 -5 0 85.47 11.04
-3 5 0 56.32 10.43
-3 5 0 74.18 10.98
3 5 0 79.35 10.30
-3 5 0 78.44 10.56
3 5 0 73.59 10.35
-4 -5 0 6.75 2.36
4 -5 0 10.19 2.56
-4 -5 0 9.84 3.05
4 -5 0 10.72 3.27
-4 5 0 11.02 2.60
4 5 0 10.54 2.30
-4 5 0 10.98 2.49
4 5 0 9.78 1.99
-4 5 0 10.58 3.16
-5 -5 0 4.55 1.18
5 -5 0 4.05 1.98
5 -5 0 3.74 1.89
5 -5 0 5.72 2.48
-5 -5 0 2.02 1.72
-5 -5 0 5.92 2.70
5 5 0 4.48 1.39
-5 5 0 1.09 1.66
-5 5 0 3.70 2.18
-5 5 0 3.09 1.59
5 5 0 1.00 1.26
-6 -5 0 45.48 5.93
6 -5 0 38.27 6.68
6 -5 0 43.85 8.38
-6 -5 0 37.27 7.13
-6 -5 0 29.13 7.33
6 -5 0 40.31 6.96
-6 5 0 47.89 8.68
-6 5 0 40.35 6.48
6 5 0 35.75 6.64
6 5 0 41.57 6.23
-6 5 0 44.95 6.82
-7 -5 0 2.93 3.16
7 -5 0 8.27 3.59
7 -5 0 11.49 3.44
-7 -5 0 7.98 3.29
7 -5 0 11.47 3.64
-7 5 0 5.16 2.89
-7 5 0 12.84 3.15
7 5 0 2.47 2.49
-7 5 0 10.26 4.18
7 5 0 12.55 2.68
8 -5 0 54.17 9.24
8 -5 0 38.54 9.21
-8 -5 0 38.70 8.90
8 -5 0 43.88 8.47
-8 -5 0 46.73 9.26
-8 5 0 37.80 6.82
8 5 0 44.12 6.80
-8 5 0 30.14 7.36
-8 5 0 51.80 10.56
9 -5 0 16.44 4.37
-9 -5 0 9.28 5.79
-9 -5 0 13.28 6.26
9 -5 0 14.34 6.19
9 -5 0 8.61 4.16
9 5 0 10.01 3.24
-9 5 0 12.35 5.04
-9 5 0 7.24 12.00
9 5 0 4.00 4.20
-9 5 0 18.99 4.31
10 -5 0 7.94 4.85
10 -5 0 6.98 6.77
-10 -5 0 14.33 13.09
-10 -5 0 2.91 5.68
10 -5 0 15.85 5.69
-10 5 0 12.12 3.39
10 5 0 3.68 5.24
-10 5 0 7.29 5.62
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8 -1 -9 81.43 12.77
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-7 -1 9 22.37 5.25
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7 -1 -9 21.10 5.57
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7 -1 -9 14.82 5.32
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-4 1 9 27.17 5.62
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3 -1 -9 35.41 6.58
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3 -1 -9 25.57 6.66
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3 1 -9 40.19 6.37
3 1 -9 34.29 6.07
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2 -1 -9 32.64 5.63
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2 -1 -9 28.04 4.98
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1 -1 -9 114.32 15.52
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1 -1 9 100.66 15.46
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3 -2 -9 46.84 7.82
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1 -2 -9 8.31 3.59
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0 -2 -9 7.33 2.77
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3 3 -9 7.85 2.71
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2 -3 -9 23.55 4.91
2 -3 -9 20.77 5.09
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2 -3 -9 25.83 5.28
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2 3 -9 23.10 4.55
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2 3 -9 23.49 4.21
1 -3 -9 39.49 6.80
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1 -3 -9 42.69 6.44
1 -3 -9 35.18 6.80
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1 3 -9 37.31 6.39
1 3 -9 47.51 6.98
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1 3 -9 37.39 6.06
0 -3 9 41.99 11.10
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1 3 9 42.06 6.35
2 -3 9 9.06 3.79
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2 3 9 9.17 3.19
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3 3 9 4.03 2.30
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7 -3 9 12.45 5.25
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1 -4 -9 98.24 13.28
1 -4 -9 98.99 13.71
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-1 -4 19 20.42 6.15
1 -4 -19 29.13 8.29
-1 -4 19 18.03 7.17
1 4 -19 32.12 8.18
1 4 -19 15.53 4.47
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0 -4 -19 25.51 8.63
0 -4 -19 8.52 5.85
0 -4 -19 11.62 4.63
0 -4 19 3.80 5.89
0 -4 19 6.86 3.64
0 4 -19 6.64 3.13
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0 4 19 9.90 4.42
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0 4 -19 8.77 7.06
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-1 -4 -19 18.58 8.21
-1 -4 -19 19.47 6.10
1 -4 19 24.13 8.53
1 4 19 23.76 8.24
1 4 19 21.26 6.65
1 4 19 20.77 5.92
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-3 -4 -19 3.17 10.70
3 4 19 7.13 5.58
3 4 19 4.07 3.58
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3 -5 -19 14.92 7.56
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3 5 -19 -0.21 6.02
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3 5 -19 1.24 3.75
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2 -5 -19 19.27 8.82
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2 -5 -19 32.58 6.71
2 -5 -19 16.58 7.28
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2 5 -19 16.57 6.87
2 5 -19 17.28 4.82
1 -5 -19 -2.22 5.57
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1 -5 -19 6.24 5.69
1 -5 -19 1.32 4.23
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0 -5 -19 25.44 7.73
0 -5 -19 3.82 7.87
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3 -6 -19 16.22 8.37
3 6 -19 2.05 5.44
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2 -6 -19 0.33 8.19
2 -6 -19 12.70 5.44
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2 -6 -19 7.79 6.71
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1 -6 -19 2.53 8.29
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1 -6 -19 6.29 5.02
1 -6 -19 8.89 6.30
1 6 -19 5.22 3.36
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0 -6 -19 12.48 8.00
0 -6 -19 4.49 4.31
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0 -6 -19 7.17 9.77
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1 -6 19 -0.19 4.03
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2 -7 -19 -1.76 8.52
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2 7 -19 13.64 5.54
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2 7 -19 2.40 3.82
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1 -7 -19 11.87 9.41
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1 -7 -19 27.86 9.92
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1 7 -19 7.36 3.76
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1 7 -19 16.35 6.82
0 -7 19 10.23 6.00
0 -7 -19 -4.28 10.36
0 -7 -19 7.85 5.36
0 -7 -19 20.40 10.11
0 -7 19 5.80 2.64
0 7 -19 2.02 6.55
0 7 19 15.26 6.30
0 7 19 9.74 4.36
0 7 19 10.64 6.50
1 -7 19 16.39 7.27
-1 -7 -19 10.71 8.45
1 7 19 14.40 5.50
-1 7 -19 28.23 7.88
1 7 19 16.72 7.70
-2 -7 -19 6.17 9.43
2 -7 19 9.87 6.85
-2 -7 -19 7.10 7.74
2 7 19 7.84 4.75
2 7 19 1.94 3.25
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1 -8 -19 19.60 7.41
1 -8 -19 10.87 9.02
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1 8 -19 -2.26 4.85
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0 -8 -19 46.42 11.75
0 -8 -19 13.56 12.92
0 -8 19 24.33 8.64
0 8 19 37.22 9.79
0 8 19 17.70 6.21
-1 -8 -19 1.38 5.89
-1 -8 -19 4.19 8.54
1 -8 19 2.33 5.81
1 8 19 1.87 3.07
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1 8 19 3.48 6.12
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1 0 -20 -0.18 3.33
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1 0 -20 1.57 7.24
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0 0 -20 -9.67 7.01
0 0 -20 -3.48 3.18
0 0 20 2.07 3.37
0 0 20 -2.39 3.93
0 0 20 -1.94 10.22
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1 0 20 -2.09 7.13
1 0 20 -2.13 2.73
2 0 20 -5.38 2.46
2 0 20 -0.38 6.36
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2 -1 -20 4.13 7.07
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1 -1 -20 -0.65 7.92
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1 -1 -20 1.37 3.60
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0 -1 -20 -7.46 7.14
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0 1 -20 -0.49 3.05
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0 0 0 0.00 0.00
;
_shelx_hkl_checksum 30093
_shelx_res_file
;
TITL shelxt_a.res in P2(1)
hb8074.res
created by SHELXL-2019/3 at 14:03:36 on 22-Aug-2023
CELL 0.71073 8.8072 17.7950 16.2222 90.000 91.317 90.000
ZERR 4.00 0.0012 0.0022 0.0021 0.000 0.009 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H N O F
UNIT 128 112 8 8 8
OMIT 5 4 11
LIST 4
TEMP -173.15
L.S. 10
acta
conf
bond $h
htab
HTAB N2A O1A
HTAB N2B O1B
EQIV $1 -x+1, y+1/2, -z
HTAB C31A F2B_$1
EQIV $2 -x+2, y+1/2, -z+1
HTAB C31A F1B_$2
EQIV $3 -x+1, y-1/2, -z+1
HTAB C31B F2A_$3
EQIV $4 -x+2, y-1/2, -z
HTAB C31B F1A_$4
dfix 0.85 n2a h2aa n2b h2ba
isor .005 f2a c13a c15a c24a c25a c31a c4b c9b c10b c11b c28b
isor .003 c6b
twin -1 0 0 0 -1 0 0.085 0 1 2
WGHT 0.200000
BASF 0.24874
FVAR 0.24105
F1A 5 1.214486 0.653676 -0.073019 11.00000 0.03539 0.02751 =
0.02249 -0.00047 0.01535 0.00317
F2A 5 0.531674 0.478482 0.669176 11.00000 0.04893 0.02311 =
0.01453 0.01058 0.00717 -0.00162
O1A 4 0.919316 0.800442 0.428730 11.00000 0.03183 0.01693 =
0.01508 -0.00359 0.00123 -0.00105
O2A 4 0.907912 0.850691 0.301293 11.00000 0.03634 0.01017 =
0.01417 0.00242 0.00285 -0.00547
N1A 3 0.825179 0.650801 0.188197 11.00000 0.02282 0.01805 =
0.01745 -0.00082 0.01119 0.00499
N2A 3 0.803019 0.663954 0.445057 11.00000 0.03872 0.01306 =
0.01004 0.00366 0.00556 -0.00577
H2AA 2 0.853853 0.699905 0.465915 11.00000 -1.20000
C1A 1 0.785406 0.725263 0.222947 11.00000 0.03193 0.00955 =
0.00890 -0.00456 0.00635 -0.00091
AFIX 13
H1AA 2 0.853893 0.762724 0.196791 11.00000 -1.20000
AFIX 0
C2A 1 0.818946 0.729062 0.315979 11.00000 0.02367 0.01176 =
0.01537 -0.00079 0.00465 -0.00097
C3A 1 0.777585 0.667620 0.360730 11.00000 0.01484 0.02151 =
0.01319 -0.00091 0.00848 0.00166
C4A 1 0.720376 0.601200 0.314272 11.00000 0.02540 0.01209 =
0.01634 0.00034 0.00702 -0.00204
AFIX 23
H4AA 2 0.616757 0.611138 0.291943 11.00000 -1.20000
H4AB 2 0.716095 0.556989 0.351191 11.00000 -1.20000
AFIX 0
C5A 1 0.828672 0.585783 0.243672 11.00000 0.01781 0.01475 =
0.01522 0.00338 0.00513 -0.00055
AFIX 13
H5AA 2 0.934099 0.578633 0.266529 11.00000 -1.20000
AFIX 0
C6A 1 0.624054 0.747595 0.198389 11.00000 0.00888 0.01731 =
0.02533 -0.00806 0.01001 -0.00316
C7A 1 0.539787 0.800013 0.242808 11.00000 0.01228 0.02697 =
0.03197 -0.00957 0.01260 0.00354
AFIX 43
H7AA 2 0.582800 0.819602 0.292566 11.00000 -1.20000
AFIX 0
C8A 1 0.398264 0.824412 0.217957 11.00000 0.01845 0.02912 =
0.01998 -0.00013 0.00662 0.00450
AFIX 43
H8AA 2 0.343692 0.857768 0.252109 11.00000 -1.20000
AFIX 0
C9A 1 0.333151 0.800571 0.142481 11.00000 0.03920 0.01882 =
0.02500 -0.00606 -0.00015 0.00015
AFIX 43
H9AA 2 0.236874 0.818845 0.124048 11.00000 -1.20000
AFIX 0
C10A 1 0.414170 0.749153 0.095260 11.00000 0.02397 0.01469 =
0.02221 -0.00161 0.00386 -0.00574
AFIX 43
H10A 2 0.371490 0.731408 0.044588 11.00000 -1.20000
AFIX 0
C11A 1 0.555676 0.723880 0.121532 11.00000 0.01706 0.02707 =
0.02662 -0.01753 0.01448 -0.01101
AFIX 43
H11A 2 0.609210 0.689818 0.087717 11.00000 -1.20000
AFIX 0
C12A 1 0.931385 0.652758 0.124751 11.00000 0.01901 0.00761 =
0.01350 -0.00466 0.00628 -0.00270
C13A 1 0.918979 0.710051 0.064622 11.00000 0.01367 0.01989 =
0.02046 -0.00260 0.00654 0.00346
AFIX 43
H13A 2 0.844532 0.748345 0.069360 11.00000 -1.20000
AFIX 0
C14A 1 1.016789 0.709903 -0.001623 11.00000 0.03078 0.02094 =
0.01216 0.00400 0.00297 0.00172
AFIX 43
H14A 2 1.011386 0.748455 -0.042093 11.00000 -1.20000
AFIX 0
C15A 1 1.120990 0.653044 -0.007281 11.00000 0.01854 0.02338 =
0.01720 0.00091 0.01310 0.00180
C16A 1 1.136099 0.596732 0.049631 11.00000 0.03781 0.01672 =
0.00803 -0.00108 0.00867 0.00244
AFIX 43
H16A 2 1.211869 0.559163 0.044266 11.00000 -1.20000
AFIX 0
C17A 1 1.037879 0.595722 0.115623 11.00000 0.01633 0.02277 =
0.01430 -0.00097 0.00480 -0.00474
AFIX 43
H17A 2 1.043535 0.555931 0.154614 11.00000 -1.20000
AFIX 0
C18A 1 0.776867 0.514435 0.199352 11.00000 0.01725 0.02122 =
0.01394 -0.00513 0.01057 -0.00338
C19A 1 0.680042 0.512515 0.128746 11.00000 0.01988 0.02674 =
0.01015 0.00253 0.00200 0.00084
AFIX 43
H19A 2 0.646179 0.558704 0.105421 11.00000 -1.20000
AFIX 0
C20A 1 0.632390 0.445787 0.092078 11.00000 0.02080 0.02950 =
0.02334 -0.00307 0.00000 -0.00595
AFIX 43
H20A 2 0.570601 0.446242 0.043302 11.00000 -1.20000
AFIX 0
C21A 1 0.677916 0.377117 0.128981 11.00000 0.04753 0.01214 =
0.01424 -0.00799 0.00764 -0.00847
AFIX 43
H21A 2 0.646713 0.330565 0.105462 11.00000 -1.20000
AFIX 0
C22A 1 0.768739 0.378670 0.199977 11.00000 0.03687 0.01720 =
0.02107 -0.00052 0.00614 0.01083
AFIX 43
H22A 2 0.797499 0.332583 0.225436 11.00000 -1.20000
AFIX 0
C23A 1 0.818068 0.444885 0.234358 11.00000 0.02425 0.01806 =
0.01983 0.00026 0.00246 -0.00343
AFIX 43
H23A 2 0.881145 0.443783 0.282642 11.00000 -1.20000
AFIX 0
C24A 1 0.726768 0.614138 0.499714 11.00000 0.01252 0.01685 =
0.01556 0.00281 0.00710 0.00724
C25A 1 0.580824 0.591355 0.486930 11.00000 0.01567 0.02319 =
0.01304 0.00381 0.00781 0.00705
AFIX 43
H25A 2 0.524947 0.607559 0.439395 11.00000 -1.20000
AFIX 0
C26A 1 0.513628 0.543951 0.544190 11.00000 0.02667 0.01508 =
0.01575 -0.00331 0.00569 -0.00108
AFIX 43
H26A 2 0.414461 0.524402 0.534433 11.00000 -1.20000
AFIX 0
C27A 1 0.594963 0.526184 0.615397 11.00000 0.02058 0.02021 =
0.01686 0.00746 0.01226 0.00521
C28A 1 0.737901 0.550752 0.631302 11.00000 0.01843 0.02823 =
0.01417 0.00622 0.00435 0.01324
AFIX 43
H28A 2 0.789702 0.537041 0.681068 11.00000 -1.20000
AFIX 0
C29A 1 0.809265 0.597031 0.573059 11.00000 0.03074 0.01885 =
0.01336 0.00178 0.00261 0.00270
AFIX 43
H29A 2 0.908936 0.615946 0.582808 11.00000 -1.20000
AFIX 0
C30A 1 0.885654 0.793331 0.354363 11.00000 0.01206 0.01579 =
0.02199 -0.00058 0.00603 0.00068
C31A 1 0.968549 0.920313 0.336655 11.00000 0.02998 0.01164 =
0.01902 -0.00558 0.00056 -0.00172
AFIX 23
H31A 2 1.019282 0.949562 0.293281 11.00000 -1.20000
H31B 2 1.045222 0.908244 0.380241 11.00000 -1.20000
AFIX 0
C32A 1 0.844316 0.966538 0.372591 11.00000 0.04293 0.01802 =
0.02637 -0.00599 0.00116 0.00343
AFIX 33
H32A 2 0.887315 1.012885 0.395932 11.00000 -1.50000
H32B 2 0.769217 0.979120 0.329256 11.00000 -1.50000
H32C 2 0.795121 0.937857 0.416099 11.00000 -1.50000
AFIX 0
F1B 5 0.727078 0.338202 0.589459 11.00000 0.03689 0.03840 =
0.01553 0.00345 -0.00531 -0.00182
F2B 5 -0.010043 0.522263 -0.166765 11.00000 0.05782 0.02604 =
0.01479 0.00360 -0.00097 0.01030
O1B 4 0.422502 0.205029 0.079836 11.00000 0.03632 0.01555 =
0.01724 -0.00212 0.00994 0.00200
O2B 4 0.419560 0.152751 0.207184 11.00000 0.02633 0.01193 =
0.02160 -0.00224 0.01042 0.00384
N1B 3 0.323814 0.348850 0.318982 11.00000 0.01954 0.01149 =
0.01263 0.00076 0.00167 0.00190
N2B 3 0.285783 0.337500 0.059418 11.00000 0.02209 0.01785 =
0.01531 -0.00496 0.00585 0.00222
AFIX 43
H2BA 2 0.354557 0.308190 0.037569 11.00000 -1.20000
AFIX 0
C1B 1 0.280646 0.274772 0.281730 11.00000 0.00498 0.02798 =
0.01856 -0.00666 0.00288 0.00604
AFIX 13
H1BA 2 0.348035 0.236205 0.308500 11.00000 -1.20000
AFIX 0
C2B 1 0.313201 0.272745 0.188909 11.00000 0.00951 0.02262 =
0.01551 -0.00659 0.00959 -0.00255
C3B 1 0.268720 0.331470 0.141888 11.00000 0.01764 0.01163 =
0.02342 -0.00046 0.00796 -0.00181
C4B 1 0.214358 0.399292 0.190257 11.00000 0.01341 0.01926 =
0.01959 0.00005 0.00969 0.00218
AFIX 23
H4BA 2 0.111102 0.389769 0.210747 11.00000 -1.20000
H4BB 2 0.209976 0.444022 0.153993 11.00000 -1.20000
AFIX 0
C5B 1 0.324885 0.413701 0.263378 11.00000 0.03460 0.01094 =
0.01106 -0.00193 0.01071 -0.00155
AFIX 13
H5BA 2 0.429634 0.420071 0.241909 11.00000 -1.20000
AFIX 0
C6B 1 0.122622 0.253047 0.299705 11.00000 0.01688 0.01362 =
0.00901 -0.00068 0.00229 0.00528
C7B 1 0.037561 0.199031 0.250078 11.00000 0.02389 0.01543 =
0.01082 -0.00206 0.00332 -0.00006
AFIX 43
H7BA 2 0.082555 0.179232 0.202045 11.00000 -1.20000
AFIX 0
C8B 1 -0.102729 0.175897 0.269517 11.00000 0.02617 0.02970 =
0.02283 -0.00963 -0.00004 0.00137
AFIX 43
H8BA 2 -0.155672 0.142312 0.233550 11.00000 -1.20000
AFIX 0
C9B 1 -0.172593 0.200287 0.341761 11.00000 0.01498 0.02574 =
0.02473 0.00185 0.00713 -0.00394
AFIX 43
H9BA 2 -0.268637 0.181456 0.357452 11.00000 -1.20000
AFIX 0
C10B 1 -0.092096 0.254845 0.390539 11.00000 0.02565 0.03361 =
0.03096 -0.01042 0.00373 0.01051
AFIX 43
H10B 2 -0.137923 0.275706 0.437790 11.00000 -1.20000
AFIX 0
C11B 1 0.047581 0.276689 0.369957 11.00000 0.01439 0.02002 =
0.01150 -0.00494 0.00332 0.00323
AFIX 43
H11B 2 0.099352 0.310785 0.405830 11.00000 -1.20000
AFIX 0
C12B 1 0.432521 0.346760 0.385224 11.00000 0.00653 0.02720 =
0.01520 -0.00198 0.00506 0.00398
C13B 1 0.419636 0.290890 0.445279 11.00000 0.03868 0.01404 =
0.01481 -0.00192 0.00086 -0.00141
AFIX 43
H13B 2 0.341036 0.254565 0.439633 11.00000 -1.20000
AFIX 0
C14B 1 0.519379 0.287123 0.513362 11.00000 0.04053 0.01826 =
0.01132 -0.00125 0.00024 0.00618
AFIX 43
H14B 2 0.510508 0.248077 0.552897 11.00000 -1.20000
AFIX 0
C15B 1 0.630489 0.340864 0.522128 11.00000 0.02390 0.02251 =
0.01317 -0.00164 -0.00426 0.00509
C16B 1 0.647952 0.396403 0.464543 11.00000 0.01766 0.01948 =
0.02511 -0.00181 0.00144 0.00176
AFIX 43
H16B 2 0.727042 0.432396 0.470803 11.00000 -1.20000
AFIX 0
C17B 1 0.546697 0.399398 0.395724 11.00000 0.02527 0.00702 =
0.01885 0.00258 0.00681 -0.00076
AFIX 43
H17B 2 0.557315 0.438215 0.356067 11.00000 -1.20000
AFIX 0
C18B 1 0.277385 0.486685 0.305339 11.00000 0.03074 0.00780 =
0.01955 0.00096 0.00325 -0.00186
C19B 1 0.192879 0.489224 0.374745 11.00000 0.02343 0.02332 =
0.02317 -0.00074 0.01232 0.00569
AFIX 43
H19B 2 0.162808 0.443980 0.400826 11.00000 -1.20000
AFIX 0
C20B 1 0.150896 0.558492 0.407186 11.00000 0.04014 0.02161 =
0.01554 -0.00659 0.00313 0.00808
AFIX 43
H20B 2 0.092136 0.559260 0.455561 11.00000 -1.20000
AFIX 0
C21B 1 0.191198 0.626193 0.371902 11.00000 0.00954 0.02210 =
0.03648 -0.01050 0.00113 0.00344
AFIX 43
H21B 2 0.158869 0.672692 0.394300 11.00000 -1.20000
AFIX 0
C22B 1 0.282084 0.623663 0.301423 11.00000 0.03482 0.02041 =
0.02668 0.00420 0.00525 0.00042
AFIX 43
H22B 2 0.315915 0.668761 0.276449 11.00000 -1.20000
AFIX 0
C23B 1 0.321316 0.554170 0.269125 11.00000 0.01121 0.01610 =
0.02296 0.00471 0.00551 0.00362
AFIX 43
H23B 2 0.380027 0.552553 0.220758 11.00000 -1.20000
AFIX 0
C24B 1 0.205875 0.385374 0.004754 11.00000 0.02615 0.01556 =
0.00700 0.00164 0.00636 -0.00612
C25B 1 0.059625 0.407878 0.014522 11.00000 0.01040 0.02749 =
0.01296 0.00246 0.00397 -0.00834
AFIX 43
H25B 2 0.006401 0.391756 0.061630 11.00000 -1.20000
AFIX 0
C26B 1 -0.012395 0.453415 -0.042395 11.00000 0.02452 0.02406 =
0.01631 -0.00126 0.00763 0.00491
AFIX 43
H26B 2 -0.113603 0.469611 -0.033848 11.00000 -1.20000
AFIX 0
C27B 1 0.062973 0.475684 -0.112350 11.00000 0.02580 0.01860 =
0.01467 0.00354 -0.00351 -0.00329
C28B 1 0.205527 0.451878 -0.126155 11.00000 0.02164 0.02128 =
0.01219 0.00934 -0.00092 -0.00503
AFIX 43
H28B 2 0.254965 0.466150 -0.175180 11.00000 -1.20000
AFIX 0
C29B 1 0.280923 0.405786 -0.067676 11.00000 0.02182 0.01821 =
0.01690 -0.00039 0.00493 -0.00093
AFIX 43
H29B 2 0.381249 0.388659 -0.076974 11.00000 -1.20000
AFIX 0
C30B 1 0.390069 0.208543 0.153415 11.00000 0.02003 0.01389 =
0.01264 0.00207 0.00819 -0.00099
C31B 1 0.495998 0.087999 0.174426 11.00000 0.01103 0.01616 =
0.02695 -0.00202 0.00717 0.00169
AFIX 23
H31C 2 0.549866 0.061068 0.219784 11.00000 -1.20000
H31D 2 0.572414 0.104610 0.134489 11.00000 -1.20000
AFIX 0
C32B 1 0.384636 0.035417 0.132200 11.00000 0.05869 0.00904 =
0.02785 -0.00482 0.00482 -0.00434
AFIX 33
H32D 2 0.439203 -0.008036 0.110512 11.00000 -1.50000
H32E 2 0.309921 0.018318 0.171926 11.00000 -1.50000
H32F 2 0.332443 0.061810 0.086729 11.00000 -1.50000
AFIX 0
HKLF 4
REM shelxt_a.res in P2(1)
REM wR2 = 0.3238, GooF = S = 1.167, Restrained GooF = 1.167 for all data
REM R1 = 0.1177 for 8132 Fo > 4sig(Fo) and 0.1470 for all 10842 data
REM 689 parameters refined using 75 restraints
END
WGHT 0.2000 0.0000
REM Instructions for potential hydrogen bonds
HTAB N2A O1A
HTAB C31A F2B_$1
HTAB C31A F1B_$2
HTAB N2B O1B
HTAB C31B F2A_$3
HTAB C31B F1A_$4
REM Highest difference peak 1.039, deepest hole -0.542, 1-sigma level 0.137
Q1 1 1.3354 0.6533 -0.0834 11.00000 0.05 1.04
Q2 1 0.6202 0.9784 0.3309 11.00000 0.05 0.90
Q3 1 0.3002 0.1516 0.2144 11.00000 0.05 0.83
Q4 1 0.8460 0.3410 0.5831 11.00000 0.05 0.82
Q5 1 0.5306 0.1532 0.2011 11.00000 0.05 0.80
Q6 1 0.4406 0.5550 0.2647 11.00000 0.05 0.78
Q7 1 0.5527 0.2027 0.0788 11.00000 0.05 0.74
Q8 1 0.1211 0.5209 -0.1695 11.00000 0.05 0.74
Q9 1 0.7868 0.8489 0.3026 11.00000 0.05 0.71
Q10 1 0.6633 0.3824 0.1998 11.00000 0.05 0.71
Q11 1 0.3692 0.5473 0.5380 11.00000 0.05 0.71
Q12 1 0.6383 0.4764 0.6645 11.00000 0.05 0.70
Q13 1 0.8036 0.5134 0.1243 11.00000 0.05 0.70
Q14 1 1.0325 0.8516 0.2981 11.00000 0.05 0.70
Q15 1 -0.3030 0.1966 0.3487 11.00000 0.05 0.70
Q16 1 1.0356 0.8040 0.4183 11.00000 0.05 0.70
Q17 1 1.0252 0.7098 0.0622 11.00000 0.05 0.69
Q18 1 0.2933 0.2006 0.0861 11.00000 0.05 0.69
Q19 1 0.6095 0.3403 0.5901 11.00000 0.05 0.68
Q20 1 0.4341 0.3521 0.3082 11.00000 0.05 0.68
;
_shelx_res_checksum 51508
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1A 1.2145(9) 0.6537(4) -0.0730(4) 0.0282(18) Uani d 1 . .
F F2A 0.5317(9) 0.4785(4) 0.6692(4) 0.0288(18) Uani d 1 . .
O O1A 0.9193(11) 0.8004(4) 0.4287(5) 0.0213(18) Uani d 1 . .
O O2A 0.9079(10) 0.8507(4) 0.3013(5) 0.0202(19) Uani d 1 . .
N N1A 0.8252(12) 0.6508(6) 0.1882(6) 0.019(2) Uani d 1 . .
N N2A 0.8030(13) 0.6640(5) 0.4451(6) 0.021(2) Uani d 1 . .
H H2AA 0.854(14) 0.700(5) 0.466(8) 0.025 Uiso d 1 . .
C C1A 0.7854(14) 0.7253(6) 0.2229(7) 0.017(2) Uani d 1 . .
H H1AA 0.853893 0.762724 0.196791 0.020 Uiso calc 1 . .
C C2A 0.8189(14) 0.7291(6) 0.3160(7) 0.017(2) Uani d 1 . .
C C3A 0.7776(13) 0.6676(7) 0.3607(7) 0.016(2) Uani d 1 . .
C C4A 0.7204(14) 0.6012(6) 0.3143(7) 0.018(2) Uani d 1 . .
H H4AA 0.616757 0.611138 0.291943 0.021 Uiso calc 1 . .
H H4AB 0.716095 0.556989 0.351191 0.021 Uiso calc 1 . .
C C5A 0.8287(14) 0.5858(6) 0.2437(7) 0.016(2) Uani d 1 . .
H H5AA 0.934099 0.578633 0.266529 0.019 Uiso calc 1 . .
C C6A 0.6241(13) 0.7476(6) 0.1984(7) 0.017(2) Uani d 1 . .
C C7A 0.5398(14) 0.8000(7) 0.2428(8) 0.024(3) Uani d 1 . .
H H7AA 0.582800 0.819602 0.292566 0.028 Uiso calc 1 . .
C C8A 0.3983(14) 0.8244(7) 0.2180(8) 0.022(3) Uani d 1 . .
H H8AA 0.343692 0.857768 0.252109 0.027 Uiso calc 1 . .
C C9A 0.3332(17) 0.8006(7) 0.1425(8) 0.028(3) Uani d 1 . .
H H9AA 0.236874 0.818845 0.124048 0.033 Uiso calc 1 . .
C C10A 0.4142(14) 0.7492(6) 0.0953(8) 0.020(2) Uani d 1 . .
H H10A 0.371490 0.731408 0.044588 0.024 Uiso calc 1 . .
C C11A 0.5557(14) 0.7239(7) 0.1215(8) 0.023(3) Uani d 1 . .
H H11A 0.609210 0.689818 0.087717 0.028 Uiso calc 1 . .
C C12A 0.9314(13) 0.6528(6) 0.1248(6) 0.013(2) Uani d 1 . .
C C13A 0.9190(13) 0.7101(7) 0.0646(7) 0.018(2) Uani d 1 . .
H H13A 0.844532 0.748345 0.069360 0.021 Uiso calc 1 . .
C C14A 1.0168(15) 0.7099(7) -0.0016(8) 0.021(3) Uani d 1 . .
H H14A 1.011386 0.748455 -0.042093 0.026 Uiso calc 1 . .
C C15A 1.1210(14) 0.6530(7) -0.0073(7) 0.020(2) Uani d 1 . .
C C16A 1.1361(15) 0.5967(7) 0.0496(7) 0.021(3) Uani d 1 . .
H H16A 1.211869 0.559163 0.044266 0.025 Uiso calc 1 . .
C C17A 1.0379(13) 0.5957(7) 0.1156(7) 0.018(2) Uani d 1 . .
H H17A 1.043535 0.555931 0.154614 0.021 Uiso calc 1 . .
C C18A 0.7769(13) 0.5144(7) 0.1994(7) 0.017(2) Uani d 1 . .
C C19A 0.6800(14) 0.5125(7) 0.1287(7) 0.019(2) Uani d 1 . .
H H19A 0.646179 0.558704 0.105421 0.023 Uiso calc 1 . .
C C20A 0.6324(14) 0.4458(8) 0.0921(8) 0.025(3) Uani d 1 . .
H H20A 0.570601 0.446242 0.043302 0.029 Uiso calc 1 . .
C C21A 0.6779(17) 0.3771(7) 0.1290(7) 0.025(3) Uani d 1 . .
H H21A 0.646713 0.330565 0.105462 0.029 Uiso calc 1 . .
C C22A 0.7687(16) 0.3787(7) 0.2000(8) 0.025(3) Uani d 1 . .
H H22A 0.797499 0.332583 0.225436 0.030 Uiso calc 1 . .
C C23A 0.8181(15) 0.4449(7) 0.2344(7) 0.021(3) Uani d 1 . .
H H23A 0.881145 0.443783 0.282642 0.025 Uiso calc 1 . .
C C24A 0.7268(13) 0.6141(7) 0.4997(7) 0.015(2) Uani d 1 . .
C C25A 0.5808(13) 0.5914(7) 0.4869(7) 0.017(2) Uani d 1 . .
H H25A 0.524947 0.607559 0.439395 0.021 Uiso calc 1 . .
C C26A 0.5136(15) 0.5440(7) 0.5442(7) 0.019(2) Uani d 1 . .
H H26A 0.414461 0.524402 0.534433 0.023 Uiso calc 1 . .
C C27A 0.5950(14) 0.5262(7) 0.6154(7) 0.019(3) Uani d 1 . .
C C28A 0.7379(13) 0.5508(7) 0.6313(7) 0.020(2) Uani d 1 . .
H H28A 0.789702 0.537041 0.681068 0.024 Uiso calc 1 . .
C C29A 0.8093(15) 0.5970(7) 0.5731(7) 0.021(3) Uani d 1 . .
H H29A 0.908936 0.615946 0.582808 0.025 Uiso calc 1 . .
C C30A 0.8857(13) 0.7933(6) 0.3544(7) 0.017(2) Uani d 1 . .
C C31A 0.9685(15) 0.9203(6) 0.3367(8) 0.020(2) Uani d 1 . .
H H31A 1.019282 0.949562 0.293281 0.024 Uiso calc 1 . .
H H31B 1.045222 0.908244 0.380241 0.024 Uiso calc 1 . .
C C32A 0.8443(17) 0.9665(7) 0.3726(8) 0.029(3) Uani d 1 . .
H H32A 0.887315 1.012885 0.395932 0.044 Uiso calc 1 . .
H H32B 0.769217 0.979120 0.329256 0.044 Uiso calc 1 . .
H H32C 0.795121 0.937857 0.416099 0.044 Uiso calc 1 . .
F F1B 0.7271(9) 0.3382(5) 0.5895(4) 0.0304(18) Uani d 1 . .
F F2B -0.0100(10) 0.5223(4) -0.1668(4) 0.0329(19) Uani d 1 . .
O O1B 0.4225(11) 0.2050(5) 0.0798(5) 0.0229(19) Uani d 1 . .
O O2B 0.4196(10) 0.1528(4) 0.2072(5) 0.0198(18) Uani d 1 . .
N N1B 0.3238(11) 0.3488(5) 0.3190(5) 0.0145(19) Uani d 1 . .
N N2B 0.2858(12) 0.3375(6) 0.0594(6) 0.018(2) Uani d 1 . .
H H2BA 0.354557 0.308190 0.037569 0.022 Uiso calc 1 . .
C C1B 0.2806(12) 0.2748(7) 0.2817(7) 0.017(2) Uani d 1 . .
H H1BA 0.348035 0.236205 0.308500 0.021 Uiso calc 1 . .
C C2B 0.3132(13) 0.2727(7) 0.1889(7) 0.016(2) Uani d 1 . .
C C3B 0.2687(13) 0.3315(6) 0.1419(7) 0.017(2) Uani d 1 . .
C C4B 0.2144(13) 0.3993(7) 0.1903(7) 0.017(2) Uani d 1 . .
H H4BA 0.111102 0.389769 0.210747 0.021 Uiso calc 1 . .
H H4BB 0.209976 0.444022 0.153993 0.021 Uiso calc 1 . .
C C5B 0.3249(15) 0.4137(6) 0.2634(7) 0.019(3) Uani d 1 . .
H H5BA 0.429634 0.420071 0.241909 0.022 Uiso calc 1 . .
C C6B 0.1226(13) 0.2530(6) 0.2997(6) 0.013(2) Uani d 1 . .
C C7B 0.0376(14) 0.1990(6) 0.2501(7) 0.017(2) Uani d 1 . .
H H7BA 0.082555 0.179232 0.202045 0.020 Uiso calc 1 . .
C C8B -0.1027(16) 0.1759(8) 0.2695(8) 0.026(3) Uani d 1 . .
H H8BA -0.155672 0.142312 0.233550 0.031 Uiso calc 1 . .
C C9B -0.1726(14) 0.2003(7) 0.3418(8) 0.022(3) Uani d 1 . .
H H9BA -0.268637 0.181456 0.357452 0.026 Uiso calc 1 . .
C C10B -0.0921(16) 0.2548(8) 0.3905(8) 0.030(3) Uani d 1 . .
H H10B -0.137923 0.275706 0.437790 0.036 Uiso calc 1 . .
C C11B 0.0476(13) 0.2767(7) 0.3700(7) 0.015(2) Uani d 1 . .
H H11B 0.099352 0.310785 0.405830 0.018 Uiso calc 1 . .
C C12B 0.4325(12) 0.3468(7) 0.3852(7) 0.016(2) Uani d 1 . .
C C13B 0.4196(16) 0.2909(7) 0.4453(7) 0.023(3) Uani d 1 . .
H H13B 0.341036 0.254565 0.439633 0.027 Uiso calc 1 . .
C C14B 0.5194(16) 0.2871(7) 0.5134(7) 0.023(3) Uani d 1 . .
H H14B 0.510508 0.248077 0.552897 0.028 Uiso calc 1 . .
C C15B 0.6305(14) 0.3409(7) 0.5221(7) 0.020(2) Uani d 1 . .
C C16B 0.6480(14) 0.3964(7) 0.4645(7) 0.021(2) Uani d 1 . .
H H16B 0.727042 0.432396 0.470803 0.025 Uiso calc 1 . .
C C17B 0.5467(14) 0.3994(6) 0.3957(7) 0.017(2) Uani d 1 . .
H H17B 0.557315 0.438215 0.356067 0.020 Uiso calc 1 . .
C C18B 0.2774(14) 0.4867(6) 0.3053(7) 0.019(3) Uani d 1 . .
C C19B 0.1929(14) 0.4892(7) 0.3747(8) 0.023(3) Uani d 1 . .
H H19B 0.162808 0.443980 0.400826 0.028 Uiso calc 1 . .
C C20B 0.1509(16) 0.5585(7) 0.4072(7) 0.026(3) Uani d 1 . .
H H20B 0.092136 0.559260 0.455561 0.031 Uiso calc 1 . .
C C21B 0.1912(13) 0.6262(7) 0.3719(8) 0.023(3) Uani d 1 . .
H H21B 0.158869 0.672692 0.394300 0.027 Uiso calc 1 . .
C C22B 0.2821(16) 0.6237(8) 0.3014(8) 0.027(3) Uani d 1 . .
H H22B 0.315915 0.668761 0.276449 0.033 Uiso calc 1 . .
C C23B 0.3213(13) 0.5542(6) 0.2691(7) 0.017(2) Uani d 1 . .
H H23B 0.380027 0.552553 0.220758 0.020 Uiso calc 1 . .
C C24B 0.2059(14) 0.3854(6) 0.0048(6) 0.016(2) Uani d 1 . .
C C25B 0.0596(13) 0.4079(7) 0.0145(7) 0.017(2) Uani d 1 . .
H H25B 0.006401 0.391756 0.061630 0.020 Uiso calc 1 . .
C C26B -0.0124(15) 0.4534(7) -0.0424(7) 0.022(3) Uani d 1 . .
H H26B -0.113603 0.469611 -0.033848 0.026 Uiso calc 1 . .
C C27B 0.0630(14) 0.4757(7) -0.1124(7) 0.020(2) Uani d 1 . .
C C28B 0.2055(13) 0.4519(7) -0.1262(7) 0.018(2) Uani d 1 . .
H H28B 0.254965 0.466150 -0.175180 0.022 Uiso calc 1 . .
C C29B 0.2809(14) 0.4058(6) -0.0677(7) 0.019(2) Uani d 1 . .
H H29B 0.381249 0.388659 -0.076974 0.023 Uiso calc 1 . .
C C30B 0.3901(13) 0.2085(6) 0.1534(7) 0.015(2) Uani d 1 . .
C C31B 0.4960(13) 0.0880(6) 0.1744(8) 0.018(2) Uani d 1 . .
H H31C 0.549866 0.061068 0.219784 0.022 Uiso calc 1 . .
H H31D 0.572414 0.104610 0.134489 0.022 Uiso calc 1 . .
C C32B 0.3846(19) 0.0354(7) 0.1322(8) 0.032(3) Uani d 1 . .
H H32D 0.439203 -0.008036 0.110512 0.048 Uiso calc 1 . .
H H32E 0.309921 0.018318 0.171926 0.048 Uiso calc 1 . .
H H32F 0.332443 0.061810 0.086729 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
F1A 0.035(4) 0.028(4) 0.022(4) 0.003(3) 0.015(3) 0.000(3)
F2A 0.049(5) 0.023(4) 0.015(3) -0.002(3) 0.007(3) 0.011(3)
O1A 0.032(5) 0.017(4) 0.015(4) -0.001(4) 0.001(4) -0.004(3)
O2A 0.036(5) 0.010(4) 0.014(4) -0.005(3) 0.003(4) 0.002(3)
N1A 0.023(5) 0.018(5) 0.017(5) 0.005(4) 0.011(4) -0.001(4)
N2A 0.039(6) 0.013(5) 0.010(4) -0.006(4) 0.006(4) 0.004(4)
C1A 0.032(7) 0.010(5) 0.009(5) -0.001(5) 0.006(5) -0.005(4)
C2A 0.024(6) 0.012(5) 0.015(6) -0.001(4) 0.005(5) -0.001(4)
C3A 0.015(5) 0.022(6) 0.013(5) 0.002(5) 0.008(4) -0.001(4)
C4A 0.025(6) 0.012(5) 0.016(5) -0.002(5) 0.007(5) 0.000(4)
C5A 0.018(6) 0.015(5) 0.015(6) -0.001(5) 0.005(4) 0.003(4)
C6A 0.009(5) 0.017(5) 0.025(6) -0.003(4) 0.010(4) -0.008(5)
C7A 0.012(6) 0.027(7) 0.032(7) 0.004(5) 0.013(5) -0.010(5)
C8A 0.018(6) 0.029(7) 0.020(6) 0.005(5) 0.007(5) 0.000(5)
C9A 0.039(8) 0.019(6) 0.025(7) 0.000(6) 0.000(6) -0.006(5)
C10A 0.024(6) 0.015(5) 0.022(6) -0.006(5) 0.004(5) -0.002(5)
C11A 0.017(6) 0.027(6) 0.027(6) -0.011(5) 0.014(5) -0.018(5)
C12A 0.019(6) 0.008(5) 0.014(5) -0.003(4) 0.006(4) -0.005(4)
C13A 0.014(4) 0.020(5) 0.020(5) 0.003(4) 0.007(4) -0.003(4)
C14A 0.031(7) 0.021(6) 0.012(5) 0.002(5) 0.003(5) 0.004(5)
C15A 0.019(5) 0.023(5) 0.017(4) 0.002(4) 0.013(4) 0.001(4)
C16A 0.038(7) 0.017(5) 0.008(5) 0.002(5) 0.009(5) -0.001(4)
C17A 0.016(6) 0.023(6) 0.014(5) -0.005(5) 0.005(4) -0.001(5)
C18A 0.017(6) 0.021(6) 0.014(5) -0.003(5) 0.011(4) -0.005(4)
C19A 0.020(6) 0.027(6) 0.010(5) 0.001(5) 0.002(4) 0.003(5)
C20A 0.021(6) 0.030(6) 0.023(6) -0.006(6) 0.000(5) -0.003(5)
C21A 0.048(9) 0.012(5) 0.014(6) -0.008(5) 0.008(5) -0.008(5)
C22A 0.037(8) 0.017(6) 0.021(6) 0.011(6) 0.006(6) -0.001(5)
C23A 0.024(6) 0.018(6) 0.020(6) -0.003(5) 0.002(5) 0.000(5)
C24A 0.013(4) 0.017(4) 0.016(4) 0.007(4) 0.007(4) 0.003(4)
C25A 0.016(5) 0.023(5) 0.013(4) 0.007(4) 0.008(4) 0.004(4)
C26A 0.027(6) 0.015(5) 0.016(5) -0.001(5) 0.006(5) -0.003(4)
C27A 0.021(6) 0.020(6) 0.017(6) 0.005(5) 0.012(5) 0.007(5)
C28A 0.018(6) 0.028(6) 0.014(5) 0.013(5) 0.004(5) 0.006(5)
C29A 0.031(7) 0.019(6) 0.013(5) 0.003(5) 0.003(5) 0.002(5)
C30A 0.012(5) 0.016(5) 0.022(6) 0.001(4) 0.006(4) -0.001(5)
C31A 0.030(5) 0.012(4) 0.019(5) -0.002(4) 0.001(4) -0.006(4)
C32A 0.043(8) 0.018(6) 0.026(7) 0.003(6) 0.001(6) -0.006(5)
F1B 0.037(5) 0.038(4) 0.016(3) -0.002(4) -0.005(3) 0.003(3)
F2B 0.058(6) 0.026(4) 0.015(3) 0.010(4) -0.001(3) 0.004(3)
O1B 0.036(5) 0.016(4) 0.017(4) 0.002(4) 0.010(4) -0.002(3)
O2B 0.026(5) 0.012(4) 0.022(4) 0.004(3) 0.010(3) -0.002(3)
N1B 0.020(5) 0.011(4) 0.013(4) 0.002(4) 0.002(4) 0.001(4)
N2B 0.022(5) 0.018(5) 0.015(5) 0.002(4) 0.006(4) -0.005(4)
C1B 0.005(5) 0.028(6) 0.019(6) 0.006(4) 0.003(4) -0.007(5)
C2B 0.010(5) 0.023(6) 0.016(5) -0.003(4) 0.010(4) -0.007(5)
C3B 0.018(6) 0.012(5) 0.023(6) -0.002(4) 0.008(5) 0.000(4)
C4B 0.013(4) 0.019(5) 0.020(5) 0.002(4) 0.010(4) 0.000(4)
C5B 0.035(7) 0.011(5) 0.011(5) -0.002(5) 0.011(5) -0.002(4)
C6B 0.017(4) 0.014(4) 0.009(3) 0.005(3) 0.002(3) -0.001(3)
C7B 0.024(6) 0.015(5) 0.011(5) 0.000(5) 0.003(4) -0.002(4)
C8B 0.026(7) 0.030(7) 0.023(6) 0.001(6) 0.000(5) -0.010(5)
C9B 0.015(5) 0.026(5) 0.025(5) -0.004(4) 0.007(4) 0.002(4)
C10B 0.026(5) 0.034(5) 0.031(5) 0.011(5) 0.004(4) -0.010(5)
C11B 0.014(4) 0.020(4) 0.012(4) 0.003(4) 0.003(4) -0.005(4)
C12B 0.007(5) 0.027(6) 0.015(5) 0.004(5) 0.005(4) -0.002(5)
C13B 0.039(7) 0.014(5) 0.015(5) -0.001(5) 0.001(5) -0.002(4)
C14B 0.041(8) 0.018(6) 0.011(5) 0.006(5) 0.000(5) -0.001(5)
C15B 0.024(6) 0.023(6) 0.013(5) 0.005(5) -0.004(5) -0.002(5)
C16B 0.018(6) 0.019(6) 0.025(6) 0.002(5) 0.001(5) -0.002(5)
C17B 0.025(6) 0.007(5) 0.019(6) -0.001(4) 0.007(5) 0.003(4)
C18B 0.031(7) 0.008(5) 0.020(6) -0.002(5) 0.003(5) 0.001(4)
C19B 0.023(6) 0.023(6) 0.023(6) 0.006(5) 0.012(5) -0.001(5)
C20B 0.040(8) 0.022(6) 0.016(6) 0.008(6) 0.003(5) -0.007(5)
C21B 0.010(5) 0.022(6) 0.036(7) 0.003(5) 0.001(5) -0.011(5)
C22B 0.035(8) 0.020(6) 0.027(7) 0.000(6) 0.005(6) 0.004(5)
C23B 0.011(5) 0.016(5) 0.023(6) 0.004(4) 0.006(5) 0.005(5)
C24B 0.026(6) 0.016(5) 0.007(5) -0.006(5) 0.006(4) 0.002(4)
C25B 0.010(5) 0.027(6) 0.013(5) -0.008(5) 0.004(4) 0.002(5)
C26B 0.025(6) 0.024(6) 0.016(6) 0.005(5) 0.008(5) -0.001(5)
C27B 0.026(6) 0.019(6) 0.015(5) -0.003(5) -0.004(5) 0.004(5)
C28B 0.022(5) 0.021(5) 0.012(4) -0.005(4) -0.001(4) 0.009(4)
C29B 0.022(6) 0.018(6) 0.017(6) -0.001(5) 0.005(5) 0.000(5)
C30B 0.020(6) 0.014(5) 0.013(5) -0.001(4) 0.008(4) 0.002(4)
C31B 0.011(5) 0.016(5) 0.027(6) 0.002(4) 0.007(4) -0.002(5)
C32B 0.059(10) 0.009(5) 0.028(7) -0.004(6) 0.005(7) -0.005(5)
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'
F F 0.0171 0.0103 '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
C30A O2A C31A . . 116.6(9) ?
C12A N1A C5A . . 117.6(9) ?
C12A N1A C1A . . 115.0(9) ?
C5A N1A C1A . . 118.2(8) ?
C3A N2A C24A . . 125.0(11) ?
C3A N2A H2AA . . 116(9) ?
C24A N2A H2AA . . 118(9) ?
N1A C1A C6A . . 111.2(10) ?
N1A C1A C2A . . 111.8(10) ?
C6A C1A C2A . . 113.9(9) ?
N1A C1A H1AA . . 106.5 ?
C6A C1A H1AA . . 106.5 ?
C2A C1A H1AA . . 106.5 ?
C3A C2A C30A . . 121.5(11) ?
C3A C2A C1A . . 116.1(10) ?
C30A C2A C1A . . 122.3(10) ?
C2A C3A N2A . . 121.6(11) ?
C2A C3A C4A . . 117.3(10) ?
N2A C3A C4A . . 120.7(10) ?
C3A C4A C5A . . 108.2(9) ?
C3A C4A H4AA . . 110.1 ?
C5A C4A H4AA . . 110.1 ?
C3A C4A H4AB . . 110.1 ?
C5A C4A H4AB . . 110.1 ?
H4AA C4A H4AB . . 108.4 ?
N1A C5A C18A . . 111.5(9) ?
N1A C5A C4A . . 108.2(9) ?
C18A C5A C4A . . 108.5(9) ?
N1A C5A H5AA . . 109.5 ?
C18A C5A H5AA . . 109.5 ?
C4A C5A H5AA . . 109.5 ?
C7A C6A C11A . . 115.2(11) ?
C7A C6A C1A . . 122.8(11) ?
C11A C6A C1A . . 121.5(10) ?
C8A C7A C6A . . 123.2(13) ?
C8A C7A H7AA . . 118.4 ?
C6A C7A H7AA . . 118.4 ?
C7A C8A C9A . . 120.7(12) ?
C7A C8A H8AA . . 119.7 ?
C9A C8A H8AA . . 119.7 ?
C10A C9A C8A . . 118.1(13) ?
C10A C9A H9AA . . 120.9 ?
C8A C9A H9AA . . 120.9 ?
C11A C10A C9A . . 120.7(12) ?
C11A C10A H10A . . 119.6 ?
C9A C10A H10A . . 119.6 ?
C10A C11A C6A . . 121.9(11) ?
C10A C11A H11A . . 119.0 ?
C6A C11A H11A . . 119.0 ?
C17A C12A N1A . . 121.4(10) ?
C17A C12A C13A . . 119.6(10) ?
N1A C12A C13A . . 118.7(10) ?
C14A C13A C12A . . 119.5(11) ?
C14A C13A H13A . . 120.3 ?
C12A C13A H13A . . 120.3 ?
C15A C14A C13A . . 118.7(11) ?
C15A C14A H14A . . 120.7 ?
C13A C14A H14A . . 120.7 ?
F1A C15A C16A . . 118.9(11) ?
F1A C15A C14A . . 117.7(11) ?
C16A C15A C14A . . 123.4(10) ?
C15A C16A C17A . . 118.4(11) ?
C15A C16A H16A . . 120.8 ?
C17A C16A H16A . . 120.8 ?
C16A C17A C12A . . 120.3(11) ?
C16A C17A H17A . . 119.8 ?
C12A C17A H17A . . 119.8 ?
C23A C18A C19A . . 116.8(11) ?
C23A C18A C5A . . 118.1(10) ?
C19A C18A C5A . . 124.8(11) ?
C20A C19A C18A . . 122.6(11) ?
C20A C19A H19A . . 118.7 ?
C18A C19A H19A . . 118.7 ?
C19A C20A C21A . . 118.5(11) ?
C19A C20A H20A . . 120.7 ?
C21A C20A H20A . . 120.7 ?
C22A C21A C20A . . 119.1(11) ?
C22A C21A H21A . . 120.4 ?
C20A C21A H21A . . 120.4 ?
C23A C22A C21A . . 121.8(12) ?
C23A C22A H22A . . 119.1 ?
C21A C22A H22A . . 119.1 ?
C22A C23A C18A . . 121.1(12) ?
C22A C23A H23A . . 119.5 ?
C18A C23A H23A . . 119.5 ?
C25A C24A C29A . . 122.0(10) ?
C25A C24A N2A . . 123.1(11) ?
C29A C24A N2A . . 114.5(11) ?
C24A C25A C26A . . 119.5(11) ?
C24A C25A H25A . . 120.2 ?
C26A C25A H25A . . 120.2 ?
C27A C26A C25A . . 118.3(12) ?
C27A C26A H26A . . 120.8 ?
C25A C26A H26A . . 120.8 ?
F2A C27A C28A . . 118.5(11) ?
F2A C27A C26A . . 118.1(11) ?
C28A C27A C26A . . 123.2(11) ?
C27A C28A C29A . . 119.2(11) ?
C27A C28A H28A . . 120.4 ?
C29A C28A H28A . . 120.4 ?
C28A C29A C24A . . 117.5(11) ?
C28A C29A H29A . . 121.3 ?
C24A C29A H29A . . 121.3 ?
O1A C30A O2A . . 120.4(10) ?
O1A C30A C2A . . 126.4(11) ?
O2A C30A C2A . . 113.1(10) ?
O2A C31A C32A . . 110.8(10) ?
O2A C31A H31A . . 109.5 ?
C32A C31A H31A . . 109.5 ?
O2A C31A H31B . . 109.5 ?
C32A C31A H31B . . 109.5 ?
H31A C31A H31B . . 108.1 ?
C31A C32A H32A . . 109.5 ?
C31A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
C31A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
C30B O2B C31B . . 115.9(8) ?
C12B N1B C5B . . 118.2(10) ?
C12B N1B C1B . . 116.3(9) ?
C5B N1B C1B . . 116.8(9) ?
C3B N2B C24B . . 127.3(10) ?
C3B N2B H2BA . . 116.4 ?
C24B N2B H2BA . . 116.4 ?
C6B C1B N1B . . 112.5(9) ?
C6B C1B C2B . . 112.6(10) ?
N1B C1B C2B . . 111.4(10) ?
C6B C1B H1BA . . 106.7 ?
N1B C1B H1BA . . 106.7 ?
C2B C1B H1BA . . 106.7 ?
C3B C2B C30B . . 121.2(10) ?
C3B C2B C1B . . 118.5(10) ?
C30B C2B C1B . . 120.3(10) ?
C2B C3B N2B . . 125.7(10) ?
C2B C3B C4B . . 114.5(10) ?
N2B C3B C4B . . 119.3(10) ?
C3B C4B C5B . . 109.2(10) ?
C3B C4B H4BA . . 109.8 ?
C5B C4B H4BA . . 109.8 ?
C3B C4B H4BB . . 109.8 ?
C5B C4B H4BB . . 109.8 ?
H4BA C4B H4BB . . 108.3 ?
N1B C5B C18B . . 112.9(9) ?
N1B C5B C4B . . 109.3(10) ?
C18B C5B C4B . . 108.1(10) ?
N1B C5B H5BA . . 108.8 ?
C18B C5B H5BA . . 108.8 ?
C4B C5B H5BA . . 108.8 ?
C11B C6B C7B . . 113.9(10) ?
C11B C6B C1B . . 123.2(10) ?
C7B C6B C1B . . 122.7(10) ?
C8B C7B C6B . . 122.5(10) ?
C8B C7B H7BA . . 118.7 ?
C6B C7B H7BA . . 118.7 ?
C7B C8B C9B . . 121.5(12) ?
C7B C8B H8BA . . 119.2 ?
C9B C8B H8BA . . 119.2 ?
C8B C9B C10B . . 116.8(11) ?
C8B C9B H9BA . . 121.6 ?
C10B C9B H9BA . . 121.6 ?
C11B C10B C9B . . 120.4(11) ?
C11B C10B H10B . . 119.8 ?
C9B C10B H10B . . 119.8 ?
C10B C11B C6B . . 124.8(12) ?
C10B C11B H11B . . 117.6 ?
C6B C11B H11B . . 117.6 ?
C17B C12B C13B . . 117.8(11) ?
C17B C12B N1B . . 123.4(11) ?
C13B C12B N1B . . 118.7(11) ?
C14B C13B C12B . . 121.7(12) ?
C14B C13B H13B . . 119.2 ?
C12B C13B H13B . . 119.2 ?
C15B C14B C13B . . 118.8(11) ?
C15B C14B H14B . . 120.6 ?
C13B C14B H14B . . 120.6 ?
F1B C15B C16B . . 119.4(11) ?
F1B C15B C14B . . 119.1(11) ?
C16B C15B C14B . . 121.5(11) ?
C15B C16B C17B . . 119.1(11) ?
C15B C16B H16B . . 120.4 ?
C17B C16B H16B . . 120.4 ?
C12B C17B C16B . . 121.0(11) ?
C12B C17B H17B . . 119.5 ?
C16B C17B H17B . . 119.5 ?
C19B C18B C23B . . 118.7(11) ?
C19B C18B C5B . . 123.7(10) ?
C23B C18B C5B . . 117.5(10) ?
C18B C19B C20B . . 119.7(12) ?
C18B C19B H19B . . 120.2 ?
C20B C19B H19B . . 120.2 ?
C21B C20B C19B . . 122.8(11) ?
C21B C20B H20B . . 118.6 ?
C19B C20B H20B . . 118.6 ?
C20B C21B C22B . . 117.6(11) ?
C20B C21B H21B . . 121.2 ?
C22B C21B H21B . . 121.2 ?
C23B C22B C21B . . 119.0(12) ?
C23B C22B H22B . . 120.5 ?
C21B C22B H22B . . 120.5 ?
C22B C23B C18B . . 122.2(11) ?
C22B C23B H23B . . 118.9 ?
C18B C23B H23B . . 118.9 ?
C25B C24B N2B . . 124.4(10) ?
C25B C24B C29B . . 119.0(11) ?
N2B C24B C29B . . 116.4(10) ?
C24B C25B C26B . . 121.3(10) ?
C24B C25B H25B . . 119.4 ?
C26B C25B H25B . . 119.4 ?
C25B C26B C27B . . 119.8(11) ?
C25B C26B H26B . . 120.1 ?
C27B C26B H26B . . 120.1 ?
C28B C27B F2B . . 120.7(10) ?
C28B C27B C26B . . 120.8(11) ?
F2B C27B C26B . . 118.5(11) ?
C27B C28B C29B . . 119.8(10) ?
C27B C28B H28B . . 120.1 ?
C29B C28B H28B . . 120.1 ?
C28B C29B C24B . . 119.3(11) ?
C28B C29B H29B . . 120.4 ?
C24B C29B H29B . . 120.4 ?
O1B C30B O2B . . 123.0(10) ?
O1B C30B C2B . . 122.9(11) ?
O2B C30B C2B . . 114.1(9) ?
O2B C31B C32B . . 111.0(10) ?
O2B C31B H31C . . 109.4 ?
C32B C31B H31C . . 109.4 ?
O2B C31B H31D . . 109.4 ?
C32B C31B H31D . . 109.4 ?
H31C C31B H31D . . 108.0 ?
C31B C32B H32D . . 109.5 ?
C31B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
C31B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 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
F1A C15A . 1.362(12) ?
F2A C27A . 1.347(13) ?
O1A C30A . 1.242(15) ?
O2A C30A . 1.352(14) ?
O2A C31A . 1.461(14) ?
N1A C12A . 1.407(13) ?
N1A C5A . 1.466(14) ?
N1A C1A . 1.485(14) ?
N2A C3A . 1.383(15) ?
N2A C24A . 1.432(14) ?
N2A H2AA . 0.85(3) ?
C1A C6A . 1.520(17) ?
C1A C2A . 1.533(16) ?
C1A H1AA . 1.0000 ?
C2A C3A . 1.366(16) ?
C2A C30A . 1.423(16) ?
C3A C4A . 1.484(16) ?
C4A C5A . 1.532(15) ?
C4A H4AA . 0.9900 ?
C4A H4AB . 0.9900 ?
C5A C18A . 1.524(16) ?
C5A H5AA . 1.0000 ?
C6A C7A . 1.402(15) ?
C6A C11A . 1.436(17) ?
C7A C8A . 1.372(18) ?
C7A H7AA . 0.9500 ?
C8A C9A . 1.406(19) ?
C8A H8AA . 0.9500 ?
C9A C10A . 1.399(17) ?
C9A H9AA . 0.9500 ?
C10A C11A . 1.383(19) ?
C10A H10A . 0.9500 ?
C11A H11A . 0.9500 ?
C12A C17A . 1.392(16) ?
C12A C13A . 1.413(16) ?
C13A C14A . 1.393(16) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.370(18) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.367(16) ?
C16A C17A . 1.392(15) ?
C16A H16A . 0.9500 ?
C17A H17A . 0.9500 ?
C18A C23A . 1.406(17) ?
C18A C19A . 1.413(17) ?
C19A C20A . 1.389(18) ?
C19A H19A . 0.9500 ?
C20A C21A . 1.415(19) ?
C20A H20A . 0.9500 ?
C21A C22A . 1.387(19) ?
C21A H21A . 0.9500 ?
C22A C23A . 1.370(18) ?
C22A H22A . 0.9500 ?
C23A H23A . 0.9500 ?
C24A C25A . 1.359(17) ?
C24A C29A . 1.413(17) ?
C25A C26A . 1.396(16) ?
C25A H25A . 0.9500 ?
C26A C27A . 1.382(17) ?
C26A H26A . 0.9500 ?
C27A C28A . 1.352(18) ?
C28A C29A . 1.412(16) ?
C28A H28A . 0.9500 ?
C29A H29A . 0.9500 ?
C31A C32A . 1.498(18) ?
C31A H31A . 0.9900 ?
C31A H31B . 0.9900 ?
C32A H32A . 0.9800 ?
C32A H32B . 0.9800 ?
C32A H32C . 0.9800 ?
F1B C15B . 1.370(13) ?
F2B C27B . 1.361(14) ?
O1B C30B . 1.235(14) ?
O2B C30B . 1.343(14) ?
O2B C31B . 1.442(13) ?
N1B C12B . 1.423(15) ?
N1B C5B . 1.465(14) ?
N1B C1B . 1.496(15) ?
N2B C3B . 1.354(15) ?
N2B C24B . 1.407(16) ?
N2B H2BA . 0.8800 ?
C1B C6B . 1.480(15) ?
C1B C2B . 1.540(15) ?
C1B H1BA . 1.0000 ?
C2B C3B . 1.347(17) ?
C2B C30B . 1.454(15) ?
C3B C4B . 1.523(15) ?
C4B C5B . 1.539(18) ?
C4B H4BA . 0.9900 ?
C4B H4BB . 0.9900 ?
C5B C18B . 1.529(15) ?
C5B H5BA . 1.0000 ?
C6B C11B . 1.395(14) ?
C6B C7B . 1.451(16) ?
C7B C8B . 1.347(18) ?
C7B H7BA . 0.9500 ?
C8B C9B . 1.405(17) ?
C8B H8BA . 0.9500 ?
C9B C10B . 1.430(19) ?
C9B H9BA . 0.9500 ?
C10B C11B . 1.340(18) ?
C10B H10B . 0.9500 ?
C11B H11B . 0.9500 ?
C12B C17B . 1.382(16) ?
C12B C13B . 1.398(16) ?
C13B C14B . 1.397(18) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.373(19) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.371(17) ?
C16B C17B . 1.414(17) ?
C16B H16B . 0.9500 ?
C17B H17B . 0.9500 ?
C18B C19B . 1.365(16) ?
C18B C23B . 1.395(16) ?
C19B C20B . 1.394(17) ?
C19B H19B . 0.9500 ?
C20B C21B . 1.384(18) ?
C20B H20B . 0.9500 ?
C21B C22B . 1.411(18) ?
C21B H21B . 0.9500 ?
C22B C23B . 1.390(18) ?
C22B H22B . 0.9500 ?
C23B H23B . 0.9500 ?
C24B C25B . 1.362(17) ?
C24B C29B . 1.409(15) ?
C25B C26B . 1.373(17) ?
C25B H25B . 0.9500 ?
C26B C27B . 1.386(16) ?
C26B H26B . 0.9500 ?
C27B C28B . 1.349(18) ?
C28B C29B . 1.409(17) ?
C28B H28B . 0.9500 ?
C29B H29B . 0.9500 ?
C31B C32B . 1.509(18) ?
C31B H31C . 0.9900 ?
C31B H31D . 0.9900 ?
C32B H32D . 0.9800 ?
C32B H32E . 0.9800 ?
C32B H32F . 0.9800 ?
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
N2A H2AA O1A . 0.85(3) 1.98(10) 2.652(13) 136(12) yes
N2B H2BA O1B . 0.88 2.04 2.664(13) 127 yes
C31A H31A F2B 2_655 0.99 2.43 3.327(14) 151 yes
C31A H31B F1B 2_756 0.99 2.40 3.257(15) 144 yes
C31B H31C F2A 2_646 0.99 2.45 3.213(15) 134 yes
C31B H31D F1A 2_745 0.99 2.32 3.281(13) 165 yes
C5A H5AA Cg9 2_645 1.00 2.91 3.907(13) 178 yes
C5B H5BA Cg4 2_555 1.00 2.96 3.958(14) 174 yes
C22A H22A Cg7 2_645 0.95 2.87 3.770(14) 159 yes
C22B H22B Cg2 2_555 0.95 2.94 3.857(15) 162 yes
C29A H29A Cg7 1_456 0.95 2.71 3.437(13) 134 yes
C29B H29B Cg2 1_655 0.95 2.84 3.595(13) 138 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
C12A N1A C1A C6A . . . . 109.5(11) ?
C5A N1A C1A C6A . . . . -104.3(12) ?
C12A N1A C1A C2A . . . . -122.0(11) ?
C5A N1A C1A C2A . . . . 24.2(15) ?
N1A C1A C2A C3A . . . . -43.2(14) ?
C6A C1A C2A C3A . . . . 83.8(13) ?
N1A C1A C2A C30A . . . . 138.3(11) ?
C6A C1A C2A C30A . . . . -94.6(13) ?
C30A C2A C3A N2A . . . . -2.1(18) ?
C1A C2A C3A N2A . . . . 179.4(11) ?
C30A C2A C3A C4A . . . . -175.2(11) ?
C1A C2A C3A C4A . . . . 6.3(16) ?
C24A N2A C3A C2A . . . . 160.7(11) ?
C24A N2A C3A C4A . . . . -26.4(18) ?
C2A C3A C4A C5A . . . . 47.0(14) ?
N2A C3A C4A C5A . . . . -126.2(12) ?
C12A N1A C5A C18A . . . . -68.8(13) ?
C1A N1A C5A C18A . . . . 145.9(10) ?
C12A N1A C5A C4A . . . . 171.9(10) ?
C1A N1A C5A C4A . . . . 26.6(14) ?
C3A C4A C5A N1A . . . . -62.8(12) ?
C3A C4A C5A C18A . . . . 176.1(10) ?
N1A C1A C6A C7A . . . . 157.8(11) ?
C2A C1A C6A C7A . . . . 30.4(15) ?
N1A C1A C6A C11A . . . . -30.9(15) ?
C2A C1A C6A C11A . . . . -158.3(11) ?
C11A C6A C7A C8A . . . . 3.5(18) ?
C1A C6A C7A C8A . . . . 175.3(12) ?
C6A C7A C8A C9A . . . . -4(2) ?
C7A C8A C9A C10A . . . . 2.5(19) ?
C8A C9A C10A C11A . . . . -1.3(18) ?
C9A C10A C11A C6A . . . . 1.4(18) ?
C7A C6A C11A C10A . . . . -2.3(17) ?
C1A C6A C11A C10A . . . . -174.2(11) ?
C5A N1A C12A C17A . . . . -1.1(16) ?
C1A N1A C12A C17A . . . . 145.3(11) ?
C5A N1A C12A C13A . . . . 172.6(10) ?
C1A N1A C12A C13A . . . . -41.0(15) ?
C17A C12A C13A C14A . . . . -2.0(17) ?
N1A C12A C13A C14A . . . . -175.7(11) ?
C12A C13A C14A C15A . . . . 1.2(19) ?
C13A C14A C15A F1A . . . . 179.4(11) ?
C13A C14A C15A C16A . . . . -1(2) ?
F1A C15A C16A C17A . . . . -178.7(11) ?
C14A C15A C16A C17A . . . . 2(2) ?
C15A C16A C17A C12A . . . . -2.7(18) ?
N1A C12A C17A C16A . . . . 176.3(11) ?
C13A C12A C17A C16A . . . . 2.8(17) ?
N1A C5A C18A C23A . . . . 160.1(10) ?
C4A C5A C18A C23A . . . . -80.8(13) ?
N1A C5A C18A C19A . . . . -25.1(15) ?
C4A C5A C18A C19A . . . . 94.0(12) ?
C23A C18A C19A C20A . . . . -3.1(16) ?
C5A C18A C19A C20A . . . . -178.0(11) ?
C18A C19A C20A C21A . . . . 2.6(17) ?
C19A C20A C21A C22A . . . . -0.3(18) ?
C20A C21A C22A C23A . . . . -1.4(19) ?
C21A C22A C23A C18A . . . . 0.8(19) ?
C19A C18A C23A C22A . . . . 1.4(16) ?
C5A C18A C23A C22A . . . . 176.6(11) ?
C3A N2A C24A C25A . . . . -32.1(18) ?
C3A N2A C24A C29A . . . . 154.7(11) ?
C29A C24A C25A C26A . . . . -5.9(17) ?
N2A C24A C25A C26A . . . . -178.6(10) ?
C24A C25A C26A C27A . . . . 4.7(17) ?
C25A C26A C27A F2A . . . . -177.9(10) ?
C25A C26A C27A C28A . . . . -1.9(18) ?
F2A C27A C28A C29A . . . . 176.1(10) ?
C26A C27A C28A C29A . . . . 0.1(18) ?
C27A C28A C29A C24A . . . . -1.1(17) ?
C25A C24A C29A C28A . . . . 4.1(17) ?
N2A C24A C29A C28A . . . . 177.4(10) ?
C31A O2A C30A O1A . . . . -1.6(15) ?
C31A O2A C30A C2A . . . . 176.8(10) ?
C3A C2A C30A O1A . . . . 3.2(19) ?
C1A C2A C30A O1A . . . . -178.4(12) ?
C3A C2A C30A O2A . . . . -175.1(11) ?
C1A C2A C30A O2A . . . . 3.3(15) ?
C30A O2A C31A C32A . . . . -82.5(13) ?
C12B N1B C1B C6B . . . . 110.8(11) ?
C5B N1B C1B C6B . . . . -102.2(12) ?
C12B N1B C1B C2B . . . . -121.7(10) ?
C5B N1B C1B C2B . . . . 25.2(13) ?
C6B C1B C2B C3B . . . . 80.7(14) ?
N1B C1B C2B C3B . . . . -46.7(14) ?
C6B C1B C2B C30B . . . . -99.2(12) ?
N1B C1B C2B C30B . . . . 133.4(11) ?
C30B C2B C3B N2B . . . . 1.5(19) ?
C1B C2B C3B N2B . . . . -178.4(11) ?
C30B C2B C3B C4B . . . . -170.2(10) ?
C1B C2B C3B C4B . . . . 9.9(15) ?
C24B N2B C3B C2B . . . . 160.3(12) ?
C24B N2B C3B C4B . . . . -28.4(18) ?
C2B C3B C4B C5B . . . . 44.4(13) ?
N2B C3B C4B C5B . . . . -127.8(12) ?
C12B N1B C5B C18B . . . . -67.5(13) ?
C1B N1B C5B C18B . . . . 146.2(10) ?
C12B N1B C5B C4B . . . . 172.2(9) ?
C1B N1B C5B C4B . . . . 25.9(13) ?
C3B C4B C5B N1B . . . . -62.7(11) ?
C3B C4B C5B C18B . . . . 174.1(9) ?
N1B C1B C6B C11B . . . . -27.8(15) ?
C2B C1B C6B C11B . . . . -154.6(11) ?
N1B C1B C6B C7B . . . . 158.7(10) ?
C2B C1B C6B C7B . . . . 31.9(15) ?
C11B C6B C7B C8B . . . . 1.8(17) ?
C1B C6B C7B C8B . . . . 175.8(12) ?
C6B C7B C8B C9B . . . . -3(2) ?
C7B C8B C9B C10B . . . . 4.3(19) ?
C8B C9B C10B C11B . . . . -4.5(19) ?
C9B C10B C11B C6B . . . . 4(2) ?
C7B C6B C11B C10B . . . . -2.1(17) ?
C1B C6B C11B C10B . . . . -176.1(13) ?
C5B N1B C12B C17B . . . . -5.6(15) ?
C1B N1B C12B C17B . . . . 140.9(11) ?
C5B N1B C12B C13B . . . . 171.2(10) ?
C1B N1B C12B C13B . . . . -42.3(13) ?
C17B C12B C13B C14B . . . . -0.9(17) ?
N1B C12B C13B C14B . . . . -177.8(10) ?
C12B C13B C14B C15B . . . . 1.5(18) ?
C13B C14B C15B F1B . . . . 178.9(10) ?
C13B C14B C15B C16B . . . . -1.9(18) ?
F1B C15B C16B C17B . . . . -179.2(10) ?
C14B C15B C16B C17B . . . . 1.6(18) ?
C13B C12B C17B C16B . . . . 0.6(16) ?
N1B C12B C17B C16B . . . . 177.4(10) ?
C15B C16B C17B C12B . . . . -1.0(17) ?
N1B C5B C18B C19B . . . . -22.1(18) ?
C4B C5B C18B C19B . . . . 98.9(14) ?
N1B C5B C18B C23B . . . . 159.1(11) ?
C4B C5B C18B C23B . . . . -79.9(13) ?
C23B C18B C19B C20B . . . . 0.8(19) ?
C5B C18B C19B C20B . . . . -178.0(13) ?
C18B C19B C20B C21B . . . . 0(2) ?
C19B C20B C21B C22B . . . . -2(2) ?
C20B C21B C22B C23B . . . . 3(2) ?
C21B C22B C23B C18B . . . . -2(2) ?
C19B C18B C23B C22B . . . . 0.1(19) ?
C5B C18B C23B C22B . . . . 178.9(13) ?
C3B N2B C24B C25B . . . . -31.2(19) ?
C3B N2B C24B C29B . . . . 153.9(11) ?
N2B C24B C25B C26B . . . . -178.5(11) ?
C29B C24B C25B C26B . . . . -3.8(18) ?
C24B C25B C26B C27B . . . . 1.6(19) ?
C25B C26B C27B C28B . . . . 1.4(19) ?
C25B C26B C27B F2B . . . . -178.5(11) ?
F2B C27B C28B C29B . . . . 177.8(10) ?
C26B C27B C28B C29B . . . . -2.1(19) ?
C27B C28B C29B C24B . . . . -0.2(18) ?
C25B C24B C29B C28B . . . . 3.1(17) ?
N2B C24B C29B C28B . . . . 178.2(10) ?
C31B O2B C30B O1B . . . . 1.5(17) ?
C31B O2B C30B C2B . . . . -179.9(10) ?
C3B C2B C30B O1B . . . . 2.1(19) ?
C1B C2B C30B O1B . . . . -178.0(11) ?
C3B C2B C30B O2B . . . . -176.4(11) ?
C1B C2B C30B O2B . . . . 3.4(15) ?
C30B O2B C31B C32B . . . . -82.7(12) ?
_cod_database_fobs_code 2022854