#------------------------------------------------------------------------------
#$Date: 2021-09-08 05:05:53 +0300 (Wed, 08 Sep 2021) $
#$Revision: 269046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243910.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_2243910
loop_
_publ_author_name
'Turgunov, Kambarali'
'Ziyadullaev, Mirjalol'
'Khoshimov, Farkhod'
'Karimov, Rikhsiboy'
'Elmuradov, Burkhon'
_publ_section_title
;
Crystal structures of 6-nitroquinazolin-4(3H)-one,
6-aminoquinazolin-4(3H)-one and 4-aminoquinazoline
hemihydrochloride dihydrate
;
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021008823
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C8 H7 N3 O'
_chemical_formula_moiety 'C8 H7 N3 O'
_chemical_formula_sum 'C8 H7 N3 O'
_chemical_formula_weight 161.17
_chemical_melting_point 589(2)
_chemical_name_systematic
;
6-Aminoquinazolin-4(3H)-one
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.4535(5)
_cell_length_b 4.9510(2)
_cell_length_c 21.6188(8)
_cell_measurement_reflns_used 5076
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 75.8340
_cell_measurement_theta_min 4.0650
_cell_volume 1439.99(10)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku Xcalibur, Ruby'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0698
_diffrn_reflns_av_unetI/netI 0.0391
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 22195
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.138
_diffrn_reflns_theta_min 4.090
_diffrn_source 'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 0.859
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.71954
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.487
_exptl_crystal_description prism
_exptl_crystal_F_000 672
_exptl_crystal_size_max 0.60
_exptl_crystal_size_mid 0.45
_exptl_crystal_size_min 0.35
_refine_diff_density_max 0.166
_refine_diff_density_min -0.145
_refine_ls_abs_structure_details
;
Flack x determined using 1053 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.2(2)
_refine_ls_extinction_coef 0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.022
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 242
_refine_ls_number_reflns 2976
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.022
_refine_ls_R_factor_all 0.0480
_refine_ls_R_factor_gt 0.0360
_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^)+(0.0516P)^2^+0.1440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0885
_refine_ls_wR_factor_ref 0.0976
_reflns_number_gt 2489
_reflns_number_total 2976
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dj2030sup1.cif
_cod_data_source_block II
_cod_database_code 2243910
_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 -2 1259.36 21.15
0 0 2 1309.62 20.36
0 0 -3 0.31 0.77
0 0 3 0.31 0.63
0 0 3 0.14 0.45
0 0 4 3358.30 56.24
0 0 -4 3228.37 57.70
0 0 4 3190.11 56.98
0 0 -5 -2.04 1.70
0 0 5 -0.61 0.82
0 0 5 -0.30 0.97
0 0 6 247.34 6.01
0 0 -6 238.93 7.55
0 0 -7 0.33 1.65
0 0 7 0.80 0.86
0 0 -7 2.58 1.62
0 0 -8 3043.52 56.88
0 0 8 3041.17 53.31
0 0 -8 3083.12 56.85
0 0 9 0.12 0.90
0 0 -9 1.40 1.67
0 0 -9 -0.29 1.63
0 0 -9 2.04 1.70
0 0 -10 10.91 2.99
0 0 -10 8.84 2.50
0 0 -10 11.91 2.17
0 0 -10 9.01 2.38
0 0 10 11.59 1.48
0 0 10 11.30 2.83
0 0 -11 1.29 1.66
0 0 11 2.15 2.38
0 0 -11 -0.16 2.05
0 0 -11 0.83 2.09
0 0 -11 -0.41 1.31
0 0 -12 1395.93 37.14
0 0 -12 1445.13 31.94
0 0 -12 1484.12 30.99
0 0 12 1439.51 37.61
0 0 -12 1365.05 32.85
0 0 -13 0.83 2.00
0 0 -13 0.66 1.79
0 0 -13 1.30 2.85
0 0 13 0.23 2.41
0 0 -13 0.53 1.50
0 0 -14 2000.06 51.90
0 0 -14 2081.70 47.02
0 0 14 2127.03 52.44
0 0 -15 0.11 2.89
0 0 15 -0.53 2.06
0 0 -15 -0.12 1.77
0 0 -15 1.63 2.35
0 0 16 142.45 11.32
0 0 16 140.61 11.59
0 0 -16 122.54 10.92
0 0 -16 164.16 9.08
0 0 -16 141.45 9.63
0 0 16 164.93 12.10
0 0 -17 -12.86 4.14
0 0 17 0.20 2.83
0 0 17 -1.95 2.81
0 0 -17 -3.25 2.21
0 0 17 4.51 3.12
0 0 -17 1.34 1.80
0 0 -17 -2.70 3.80
0 0 17 -0.40 1.51
0 0 17 -7.87 3.38
0 0 18 186.98 13.63
0 0 18 176.58 13.07
0 0 18 213.76 13.81
0 0 18 184.04 13.34
0 0 18 168.55 10.11
0 0 -18 190.29 13.76
0 0 -18 179.98 11.65
0 0 -18 170.26 13.85
0 0 -19 -2.35 3.78
0 0 19 4.55 3.00
0 0 19 -0.32 1.97
0 0 -19 -4.71 3.00
0 0 19 4.80 3.92
0 0 19 8.07 3.58
0 0 20 5.59 3.09
0 0 -20 -2.78 3.18
0 0 20 7.46 3.52
0 0 -20 5.92 4.25
0 0 20 6.30 2.58
0 0 20 5.59 3.13
0 0 21 3.65 2.32
0 0 21 -0.58 2.04
0 0 -21 4.91 2.85
0 0 -21 3.27 4.22
0 0 21 4.86 3.29
0 0 22 6.38 3.45
0 0 -22 7.59 3.96
0 0 22 4.61 2.12
0 0 -22 2.37 2.25
0 0 22 1.48 2.45
0 0 -22 1.50 3.88
0 0 23 1.34 2.27
0 0 23 -0.46 2.21
0 0 -23 1.65 3.31
0 0 -23 0.22 2.16
0 0 23 0.84 2.10
0 0 -23 1.09 3.02
0 0 24 11.00 3.24
0 0 24 9.61 3.27
0 0 -24 12.07 4.26
0 0 -25 6.72 3.58
0 0 25 3.86 2.30
0 0 25 -1.26 1.91
0 0 26 0.30 1.57
0 0 -26 2.38 2.36
0 0 -27 0.04 1.62
1 0 0 5.11 0.57
-1 0 1 0.30 0.28
-1 0 1 0.13 0.63
1 0 -1 0.45 0.57
1 0 -1 0.38 0.42
1 0 1 0.13 0.44
-1 0 2 0.80 0.93
1 0 2 0.39 0.56
-1 0 -2 0.09 0.35
1 0 -2 -0.13 0.57
1 0 2 -0.12 0.54
-1 0 -3 0.16 0.91
1 0 -3 0.48 0.71
1 0 3 0.81 0.69
-1 0 3 -0.06 0.94
1 0 4 0.21 0.82
-1 0 4 0.15 1.19
1 0 -4 0.47 1.14
-1 0 -4 0.78 1.28
1 0 -5 0.65 1.25
-1 0 -5 0.32 1.59
1 0 5 -0.34 1.03
-1 0 5 -0.58 1.39
1 0 -5 1.47 0.98
1 0 -6 2.18 1.05
1 0 6 -0.79 1.61
1 0 -6 0.20 1.64
-1 0 -6 -2.32 1.79
1 0 6 -0.22 0.98
-1 0 6 0.69 1.48
1 0 -7 1.72 1.03
-1 0 7 0.22 0.56
1 0 -7 1.19 1.60
-1 0 -7 0.96 1.33
-1 0 -7 1.40 1.46
-1 0 -7 0.19 1.22
-1 0 7 0.24 0.83
1 0 7 0.71 0.92
1 0 -8 0.27 1.34
-1 0 -8 0.72 1.25
1 0 -8 -0.32 0.96
-1 0 -8 2.04 1.66
1 0 -8 -0.45 1.43
-1 0 8 -0.04 0.81
-1 0 -8 0.57 1.42
-1 0 8 0.02 0.42
1 0 8 0.48 0.96
-1 0 -9 1.37 1.54
-1 0 -9 1.32 1.74
1 0 -9 -0.35 1.10
-1 0 9 -0.21 0.86
-1 0 -9 1.34 1.60
1 0 9 0.18 0.92
-1 0 -9 0.44 1.65
1 0 -9 2.77 2.29
1 0 9 -0.58 2.17
1 0 -9 0.97 1.92
1 0 -9 1.89 1.48
1 0 -10 -0.72 2.72
-1 0 10 -0.76 1.98
-1 0 -10 0.30 1.44
-1 0 -10 0.67 1.87
-1 0 -10 -1.02 1.85
1 0 -10 1.07 2.02
-1 0 -10 1.59 2.05
-1 0 10 0.44 0.82
1 0 10 -0.09 1.04
1 0 10 0.04 2.30
1 0 -10 -1.48 1.64
-1 0 10 0.15 1.74
1 0 -10 -0.60 1.09
1 0 11 0.51 2.25
1 0 -11 -0.01 1.08
1 0 -11 1.98 2.54
-1 0 11 -2.65 1.93
-1 0 -11 -1.71 2.34
-1 0 -11 -0.08 2.04
-1 0 -11 0.91 2.22
-1 0 11 1.64 2.20
1 0 -11 -0.62 1.65
1 0 -11 0.33 2.09
-1 0 -12 -0.29 2.13
1 0 -12 1.81 1.97
-1 0 -12 0.52 2.22
1 0 12 0.30 1.80
-1 0 12 0.19 1.84
-1 0 -12 -1.17 1.87
1 0 -12 -1.34 2.96
-1 0 12 0.73 2.36
1 0 -12 0.11 1.09
1 0 -12 0.48 1.65
-1 0 -12 -0.03 1.63
1 0 -13 -0.02 2.31
-1 0 -13 0.17 2.12
1 0 -13 -1.52 1.86
-1 0 13 -1.03 1.64
-1 0 -13 1.69 1.80
-1 0 13 -0.19 2.28
-1 0 -13 -0.43 2.09
1 0 13 -0.41 2.22
1 0 -13 0.09 1.96
-1 0 -13 2.50 2.73
-1 0 -14 0.94 1.59
1 0 -14 -0.77 1.95
-1 0 -14 -0.68 2.32
-1 0 14 0.50 1.91
1 0 -14 0.78 1.76
-1 0 -14 0.35 1.89
1 0 14 -2.67 2.67
-1 0 -14 -1.79 2.89
-1 0 15 2.88 2.47
1 0 -15 0.58 1.76
1 0 15 0.70 1.58
-1 0 -15 1.97 2.26
1 0 15 0.68 2.32
-1 0 -15 0.65 1.58
-1 0 -15 1.11 1.97
-1 0 -15 2.77 2.66
-1 0 -16 3.13 2.97
1 0 -16 -2.60 2.37
1 0 16 1.96 1.99
-1 0 -16 -1.71 2.24
1 0 16 -5.58 3.41
1 0 16 -0.55 2.63
1 0 16 2.00 1.84
-1 0 16 2.80 2.58
1 0 -16 -2.23 3.42
-1 0 16 0.40 2.04
-1 0 16 2.94 2.70
-1 0 -16 1.26 1.97
1 0 17 0.22 3.13
1 0 17 -1.53 1.69
1 0 -17 -0.81 2.59
1 0 17 0.84 1.82
-1 0 -17 -4.89 3.57
-1 0 17 2.28 2.67
-1 0 -17 -0.31 1.96
1 0 17 0.29 2.51
-1 0 -17 4.36 2.53
1 0 -17 0.58 3.33
-1 0 17 -5.97 2.86
1 0 17 3.40 2.59
-1 0 -17 -0.02 2.02
1 0 17 -5.34 3.69
-1 0 17 4.42 2.78
1 0 -17 -1.64 2.52
1 0 18 4.44 3.50
-1 0 -18 -1.19 3.65
-1 0 -18 0.77 2.09
-1 0 -18 -2.14 2.46
1 0 18 -11.20 4.06
-1 0 18 2.15 2.42
1 0 -18 -1.37 3.39
1 0 18 -2.45 2.87
1 0 -18 2.82 2.08
1 0 18 0.98 3.64
-1 0 18 2.56 2.07
1 0 18 6.71 3.31
1 0 -18 -8.66 4.28
-1 0 18 1.85 2.80
-1 0 -18 -4.72 3.46
1 0 18 -0.07 1.63
-1 0 -19 -2.33 2.57
-1 0 -19 -4.16 3.59
-1 0 19 -0.06 3.61
1 0 19 2.21 3.03
1 0 -19 -2.64 2.87
1 0 19 -0.76 1.79
1 0 19 -2.30 3.03
-1 0 19 -2.46 2.22
1 0 19 -1.76 3.00
-1 0 19 4.20 3.07
1 0 -19 1.62 3.96
1 0 20 2.05 3.24
-1 0 20 4.93 2.98
1 0 20 -1.52 2.61
-1 0 -20 -0.34 3.26
1 0 20 2.21 2.01
1 0 -20 -1.23 3.32
-1 0 20 -1.71 1.99
1 0 20 -7.38 3.39
-1 0 -20 -8.05 3.80
1 0 -20 -0.30 2.84
1 0 -20 -1.26 3.42
-1 0 20 2.08 3.29
1 0 21 2.50 2.84
1 0 -21 0.74 3.09
1 0 21 -2.54 3.00
1 0 -21 -3.11 2.70
1 0 -21 -0.63 3.21
1 0 21 0.91 2.62
-1 0 21 -4.25 3.17
-1 0 -21 1.01 2.58
1 0 21 1.61 1.61
-1 0 -21 3.08 4.01
-1 0 21 0.01 1.86
-1 0 21 0.30 2.64
1 0 22 -0.24 1.65
1 0 -22 -1.35 2.41
-1 0 -22 1.42 3.72
-1 0 22 2.09 2.86
-1 0 -22 2.81 2.56
1 0 -22 -2.68 3.48
1 0 22 3.95 3.02
-1 0 22 -0.88 3.14
1 0 22 0.71 2.49
1 0 -22 -1.19 3.19
-1 0 22 4.08 2.80
1 0 22 1.36 2.75
-1 0 22 0.97 1.91
-1 0 -23 -2.77 3.55
1 0 -23 9.77 3.45
-1 0 23 5.02 2.34
-1 0 23 6.23 3.12
1 0 23 5.01 2.69
1 0 23 -1.85 2.30
-1 0 -23 -2.01 3.09
-1 0 23 1.86 2.47
-1 0 -23 4.18 2.87
-1 0 23 3.91 2.78
1 0 -23 -5.15 3.90
-1 0 -24 -0.15 2.88
1 0 24 2.13 2.46
-1 0 -24 2.49 3.55
1 0 24 -1.03 1.81
1 0 -24 -1.67 3.39
-1 0 24 3.12 2.37
-1 0 24 1.51 1.94
-1 0 25 0.36 1.44
-1 0 -25 -0.42 3.15
-1 0 25 0.23 1.76
1 0 -25 -0.23 2.71
1 0 25 -0.41 1.68
1 0 -26 0.74 2.35
-1 0 26 6.14 2.08
-1 0 -26 -1.57 2.58
1 0 26 -1.50 1.59
1 0 -27 5.58 2.19
-1 0 -27 -3.53 1.96
-2 0 0 2696.20 49.35
2 0 0 6388.37 51.66
2 0 1 949.46 17.72
-2 0 1 840.50 18.28
2 0 -1 948.07 17.74
2 0 -1 971.98 17.04
2 0 1 979.74 17.51
2 0 2 306.45 7.22
2 0 -2 293.23 7.43
-2 0 2 284.57 6.10
2 0 -2 308.34 6.92
2 0 2 285.94 7.03
-2 0 -2 294.45 7.18
-2 0 -3 2065.77 35.93
2 0 -3 2007.94 36.33
2 0 3 2046.77 36.39
2 0 3 2117.91 36.34
-2 0 4 150.20 6.04
2 0 -4 134.35 4.79
2 0 4 136.59 4.74
2 0 4 136.53 4.51
-2 0 -4 135.72 5.02
-2 0 -4 130.52 3.96
-2 0 -5 92.37 4.38
2 0 5 126.09 5.39
-2 0 5 122.36 5.59
2 0 5 107.35 4.08
2 0 -5 101.34 4.49
-2 0 6 599.97 14.70
-2 0 -6 508.22 13.24
2 0 -6 546.04 13.37
2 0 6 530.35 12.21
-2 0 6 532.77 13.44
2 0 6 574.74 14.28
2 0 7 102.42 4.30
-2 0 -7 100.61 5.16
-2 0 7 117.30 5.79
-2 0 -7 116.12 5.07
2 0 -7 105.91 5.21
-2 0 -7 104.34 5.14
-2 0 8 214.63 6.12
2 0 -8 170.05 7.31
-2 0 -8 191.75 7.65
-2 0 -8 181.67 7.68
-2 0 -8 214.95 7.54
2 0 8 196.13 6.43
-2 0 9 34.38 2.13
-2 0 9 29.07 2.21
2 0 9 28.35 4.20
-2 0 -9 25.47 3.09
2 0 9 32.12 2.55
-2 0 9 27.81 3.85
2 0 -9 32.08 3.47
-2 0 -9 22.27 3.06
-2 0 9 35.05 2.72
-2 0 -9 27.20 2.96
-2 0 10 123.77 4.62
-2 0 -10 115.89 6.04
-2 0 10 141.58 5.37
-2 0 -10 117.27 6.72
2 0 10 119.64 8.41
-2 0 10 114.43 7.87
2 0 -10 108.93 6.46
-2 0 -10 104.70 6.30
2 0 10 127.06 5.26
-2 0 -10 105.99 7.65
-2 0 -11 86.35 5.94
-2 0 11 101.38 7.62
-2 0 -11 88.23 7.37
2 0 11 106.15 8.26
-2 0 -11 107.29 5.99
-2 0 11 107.90 7.72
-2 0 -11 89.40 6.15
2 0 -11 98.42 6.33
2 0 12 344.20 16.27
-2 0 -12 375.88 12.57
2 0 -12 357.54 13.39
-2 0 12 328.86 15.07
-2 0 -12 330.70 12.80
-2 0 12 380.18 15.64
2 0 12 347.25 11.78
-2 0 -12 341.07 13.05
-2 0 -12 326.48 15.20
2 0 13 87.01 8.46
-2 0 13 98.48 8.21
-2 0 -13 92.39 6.79
-2 0 -13 83.65 7.89
-2 0 -13 94.37 6.72
-2 0 13 92.97 7.98
2 0 13 88.96 5.86
2 0 -13 100.20 7.11
-2 0 -14 204.86 12.90
2 0 14 185.92 13.00
2 0 -14 212.83 10.90
-2 0 -14 220.86 10.25
-2 0 -14 195.11 10.40
-2 0 14 247.04 13.37
-2 0 -14 215.95 10.94
-2 0 14 208.09 12.50
2 0 14 202.04 9.44
-2 0 -15 52.75 5.75
-2 0 -15 45.77 4.97
-2 0 -15 48.28 5.50
-2 0 15 47.31 6.12
2 0 -15 48.11 5.47
2 0 15 41.88 4.41
-2 0 -15 46.39 6.74
2 0 15 49.52 6.76
-2 0 16 47.59 6.68
2 0 16 54.36 7.47
-2 0 -16 72.69 6.02
-2 0 -16 54.15 6.94
2 0 16 48.86 7.06
2 0 -16 60.43 7.74
2 0 -16 54.63 6.12
-2 0 16 71.95 7.75
2 0 -16 69.88 8.06
-2 0 -16 66.09 6.06
2 0 16 52.01 5.07
-2 0 -16 54.49 7.61
-2 0 -16 48.18 5.71
2 0 16 63.23 7.71
-2 0 16 57.51 7.27
2 0 16 57.15 7.47
-2 0 -17 71.79 7.06
2 0 17 70.26 8.27
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-10 3 1 14.35 3.79
-10 -3 1 9.32 3.85
-10 -3 -1 4.42 3.54
-10 -3 1 11.01 4.10
10 3 1 15.55 4.74
10 3 -1 15.88 5.05
10 -3 -1 9.23 4.43
10 -3 -1 7.40 4.45
10 -3 1 7.76 4.16
10 -3 1 9.23 4.13
10 -3 1 12.65 3.31
10 -3 -1 12.56 4.05
-10 -3 -1 9.82 3.58
-10 -3 1 7.85 4.19
-10 -3 -2 25.21 4.61
10 3 2 30.76 5.94
10 3 -2 29.84 5.62
-10 -3 2 30.83 4.92
-10 3 2 25.70 4.67
10 3 2 23.58 5.23
10 3 2 26.42 5.62
-10 -3 -2 24.96 5.68
-10 -3 2 21.19 5.52
-10 -3 2 32.58 6.08
10 3 -2 23.28 5.42
10 -3 -2 16.99 4.88
10 -3 2 26.25 5.88
10 -3 2 24.37 5.70
10 -3 -2 21.43 5.90
10 -3 2 30.21 5.63
-10 -3 -2 24.73 5.69
10 -3 -2 28.13 5.88
-10 -3 2 27.06 5.92
10 3 3 14.41 4.46
10 3 -3 9.13 3.69
-10 -3 3 10.02 3.28
-10 3 3 11.52 3.37
-10 3 3 7.52 2.89
10 3 3 7.26 3.93
-10 -3 -3 9.25 4.21
-10 -3 3 9.89 4.15
-10 -3 3 2.84 3.09
10 3 -3 11.13 4.04
10 -3 -3 7.69 3.76
10 -3 3 11.06 4.34
10 -3 3 4.15 3.16
10 -3 -3 8.50 4.30
10 -3 3 7.79 3.72
-10 -3 -3 3.42 2.83
10 -3 -3 7.28 3.58
-10 -3 3 7.40 3.33
10 -3 3 18.22 4.11
-10 -3 -3 7.37 3.04
10 3 4 12.31 3.72
10 3 4 2.88 3.55
-10 -3 4 4.81 2.43
-10 3 4 1.71 2.31
-10 3 4 4.33 3.18
10 3 4 -0.28 3.13
-10 -3 -4 6.49 3.75
-10 -3 4 -4.54 2.96
-10 -3 4 7.26 3.53
10 3 -4 8.46 4.31
10 -3 -4 4.56 3.41
10 -3 4 8.85 3.80
10 -3 4 8.35 3.93
10 -3 -4 7.57 4.20
10 -3 4 5.35 3.17
-10 -3 -4 10.41 4.27
10 -3 -4 7.66 3.72
-10 -3 4 9.13 3.94
10 -3 4 5.44 3.25
10 3 5 14.13 4.02
10 3 5 9.93 4.19
-10 -3 5 10.26 3.22
-10 3 5 11.47 3.57
-10 3 5 2.93 1.87
10 3 5 4.89 3.72
-10 -3 -5 10.66 4.71
-10 -3 5 3.76 3.34
10 3 -5 13.16 4.78
10 -3 -5 9.50 4.03
10 -3 5 7.80 3.81
10 -3 5 11.15 4.03
10 -3 -5 10.22 4.38
10 -3 5 7.31 3.23
-10 -3 -5 2.56 2.41
-10 -3 5 7.82 3.41
10 -3 -5 8.69 3.82
10 -3 5 10.70 3.74
10 3 6 8.35 3.37
10 3 6 8.62 4.10
-10 -3 6 9.40 3.37
-10 3 6 2.05 2.54
-10 3 6 2.95 2.11
10 3 6 4.67 3.14
-10 -3 -6 2.67 3.81
-10 -3 6 3.16 2.72
10 3 -6 8.51 4.31
-10 -3 -6 8.61 4.02
10 -3 -6 3.06 3.11
10 -3 6 -2.20 3.01
10 -3 6 9.01 4.30
10 -3 -6 5.86 4.13
10 -3 6 11.62 3.78
-10 -3 -6 7.57 2.37
-10 -3 6 3.54 2.88
10 -3 -6 5.44 3.02
10 -3 6 8.32 3.13
-10 -3 -6 -0.10 2.29
10 3 7 6.09 3.29
10 3 7 -0.54 2.85
-10 3 7 7.39 3.03
-10 3 7 0.43 2.06
10 3 7 0.02 3.50
-10 3 7 1.71 4.04
-10 -3 -7 4.28 3.98
-10 -3 7 -1.03 2.90
10 3 -7 3.26 3.46
-10 -3 -7 2.40 2.95
10 -3 -7 -3.74 2.98
10 -3 7 3.66 3.14
10 -3 -7 0.42 3.11
-10 -3 -7 -5.07 3.80
10 -3 7 3.97 3.14
-10 -3 -7 -1.04 2.26
-10 -3 7 3.36 3.06
10 -3 -7 0.83 2.85
10 -3 7 4.99 3.28
-10 -3 -7 10.21 3.16
10 3 8 29.47 6.04
-10 3 8 36.15 5.08
-10 3 8 41.76 5.35
10 3 8 30.54 5.79
-10 3 8 36.18 6.60
-10 -3 8 49.95 6.82
-10 -3 8 40.95 7.09
-10 -3 -8 35.42 6.72
10 3 -8 32.19 6.30
-10 -3 -8 28.19 5.94
10 -3 -8 38.56 6.99
10 -3 8 40.73 6.49
10 -3 -8 42.75 7.10
-10 -3 -8 31.07 6.08
-10 -3 8 47.82 6.74
10 -3 8 32.82 6.11
10 -3 -8 40.40 6.24
10 -3 8 38.71 6.38
-10 -3 -8 41.13 5.99
10 3 9 24.02 5.01
-10 3 9 31.60 4.69
-10 3 9 30.63 4.54
10 3 9 19.56 5.28
-10 3 9 24.99 5.34
-10 -3 9 21.93 4.68
-10 -3 -9 23.26 5.93
-10 -3 9 21.55 5.08
10 3 -9 22.76 5.32
-10 -3 -9 20.83 5.09
10 -3 -9 24.24 5.45
10 -3 9 22.33 4.95
10 -3 -9 33.14 6.09
-10 -3 -9 21.93 5.49
10 -3 9 25.91 5.06
-10 -3 9 33.83 5.38
10 -3 -9 22.79 4.13
10 -3 9 26.89 5.21
-10 -3 -9 23.22 4.44
10 3 10 -0.98 3.04
-10 3 10 1.80 2.25
10 3 10 -1.34 3.07
-10 3 10 -0.09 2.99
-10 -3 10 -3.18 2.90
-10 -3 -10 1.22 3.27
-10 -3 10 0.73 3.16
-10 -3 10 -5.61 2.57
10 3 -10 0.50 2.95
-10 -3 -10 3.48 3.22
10 -3 -10 1.48 2.81
10 -3 10 -1.19 2.80
10 -3 -10 4.68 3.24
-10 -3 -10 0.71 3.23
10 -3 10 2.28 2.61
10 -3 -10 3.58 2.72
10 -3 10 1.42 2.40
10 3 11 42.02 6.54
-10 3 11 43.15 6.65
-10 -3 11 38.52 6.10
-10 -3 -11 43.48 6.73
10 3 -11 31.38 5.70
-10 -3 -11 37.08 6.32
10 -3 -11 27.52 5.99
10 -3 11 39.43 6.01
10 -3 -11 43.47 6.40
-10 -3 -11 41.55 6.61
-10 -3 11 40.03 5.39
10 -3 -11 42.56 5.94
10 -3 11 40.52 6.12
-10 -3 11 42.83 6.11
10 3 12 98.49 9.26
-10 3 12 104.66 9.70
-10 -3 -12 111.28 9.95
-10 -3 12 108.40 9.59
10 3 -12 103.66 9.46
-10 -3 -12 106.64 9.60
10 -3 -12 86.70 8.99
-10 -3 -12 90.15 9.17
10 -3 12 100.87 8.80
10 -3 -12 115.90 8.65
10 -3 -12 104.56 8.66
10 -3 12 109.67 9.50
-10 -3 12 111.69 9.38
10 3 13 50.55 6.41
-10 3 13 44.25 6.03
-10 -3 -13 58.35 6.91
-10 -3 13 49.61 6.20
10 3 -13 41.62 5.77
-10 -3 -13 48.74 6.43
10 -3 -13 40.72 6.07
10 -3 13 38.85 5.52
-10 -3 -13 40.40 6.12
10 -3 -13 39.51 5.34
10 -3 13 41.32 5.77
-10 -3 -13 48.26 6.14
-10 3 13 36.51 5.60
-10 -3 13 41.68 5.74
10 3 14 13.06 3.53
-10 -3 14 3.46 2.30
-10 -3 14 7.07 2.92
10 3 -14 4.08 3.11
-10 -3 -14 6.44 2.79
10 -3 14 2.26 2.12
-10 -3 -14 15.18 3.93
10 -3 -14 3.04 2.12
10 -3 14 8.48 3.25
-10 -3 -14 8.90 3.19
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-10 -3 15 0.48 1.94
-10 -3 15 -0.70 1.94
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-10 -3 -15 0.61 1.71
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10 -3 15 2.15 1.92
-10 -3 -15 2.69 2.52
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-10 -3 -15 -2.56 2.29
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-10 -3 16 -1.74 2.41
-10 -3 16 -0.51 1.50
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-10 -3 -16 -1.88 2.55
10 -3 -16 1.52 1.62
10 -3 16 2.55 1.83
-10 -3 -16 -1.80 2.10
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-10 -3 17 -1.13 1.23
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-10 -3 -17 2.01 1.95
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-11 3 0 1.46 2.27
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11 3 0 2.97 3.40
11 -3 0 3.76 3.51
11 -3 0 8.58 4.20
11 -3 0 2.65 2.79
-11 -3 0 1.38 3.04
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-11 3 1 9.93 3.18
-11 3 -1 15.28 3.27
11 3 1 7.72 3.72
11 3 1 12.52 4.55
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-11 -3 1 10.29 3.95
11 3 -1 10.34 4.28
11 -3 -1 11.60 4.35
11 -3 1 7.71 4.22
11 -3 1 14.46 4.74
11 -3 -1 9.12 3.54
11 -3 1 6.52 2.96
11 -3 -1 10.18 3.90
-11 -3 -1 12.35 4.19
-11 -3 1 4.20 3.41
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-11 -3 -2 3.06 2.99
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-11 -3 2 0.04 3.08
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11 -3 2 1.77 3.55
11 -3 2 -1.25 2.85
11 -3 -2 0.64 3.63
11 -3 2 1.43 2.39
-11 -3 -2 -4.48 3.15
11 -3 -2 0.84 2.40
-11 -3 2 -1.54 2.98
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11 3 3 0.53 3.24
-11 -3 -3 6.92 3.81
-11 -3 3 1.01 2.92
-11 -3 3 9.79 3.65
11 3 -3 3.00 3.15
11 -3 -3 7.68 3.63
11 -3 3 5.75 3.51
11 -3 3 3.72 3.31
11 -3 -3 4.59 4.17
11 -3 3 0.40 2.51
-11 -3 -3 7.26 3.38
11 -3 -3 10.93 3.86
-11 -3 3 2.88 3.22
11 3 4 1.30 2.98
-11 3 4 6.78 3.03
11 3 4 6.52 4.01
-11 -3 -4 2.11 2.95
-11 -3 4 6.62 4.30
-11 -3 4 6.28 3.45
11 3 -4 0.96 3.18
11 -3 -4 4.97 3.91
11 -3 4 1.01 3.13
11 -3 4 0.85 3.01
11 -3 -4 -1.80 3.54
11 -3 4 0.52 2.54
-11 -3 -4 3.44 2.99
11 -3 -4 1.94 2.81
-11 -3 4 1.28 3.12
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-11 3 5 2.09 2.10
-11 3 5 2.07 2.93
11 3 5 3.27 3.35
-11 -3 -5 -2.20 3.22
-11 -3 5 1.30 2.81
11 3 -5 2.29 3.20
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11 -3 5 5.97 3.64
11 -3 5 -0.13 2.38
11 -3 -5 -2.63 3.50
11 -3 5 0.62 2.89
-11 -3 -5 -1.42 2.81
-11 -3 5 -1.63 2.63
11 -3 -5 -5.93 3.39
11 -3 5 -1.78 2.07
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-11 3 6 -1.81 2.01
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-11 3 6 -2.67 3.32
-11 -3 -6 3.50 3.46
-11 -3 6 -0.47 2.98
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-11 -3 -6 4.12 3.83
11 -3 6 2.25 3.51
11 -3 6 3.68 2.79
11 -3 -6 0.95 3.44
11 -3 6 -0.75 2.24
-11 -3 -6 -0.68 2.70
-11 -3 6 -0.08 2.60
11 -3 -6 3.79 2.85
11 -3 6 3.54 2.72
11 3 7 2.93 3.19
11 3 7 1.57 3.19
-11 3 7 2.57 2.92
-11 -3 -7 -0.30 2.78
-11 -3 7 7.93 3.13
11 3 -7 4.40 3.36
-11 -3 -7 -1.48 2.83
11 -3 7 0.97 2.48
11 -3 -7 5.11 3.68
-11 -3 -7 0.78 2.73
11 -3 7 4.22 2.65
-11 -3 -7 8.02 2.97
-11 -3 7 4.70 3.27
11 -3 -7 4.91 3.10
11 -3 7 2.60 2.26
11 3 8 24.33 4.88
11 3 8 29.86 5.68
-11 3 8 31.47 5.80
-11 -3 -8 29.18 6.08
-11 -3 8 33.92 5.91
11 3 -8 28.70 5.58
-11 -3 -8 21.97 5.21
11 -3 8 24.85 5.21
11 -3 -8 34.96 5.86
-11 -3 -8 22.35 5.53
11 -3 8 41.24 5.98
-11 -3 8 28.40 5.08
11 -3 -8 35.28 5.76
11 -3 8 38.73 5.65
11 3 9 28.60 5.04
11 3 9 31.48 5.57
-11 3 9 32.36 5.86
-11 -3 -9 36.26 6.08
-11 -3 9 37.61 5.86
11 3 -9 26.65 5.26
-11 -3 -9 33.99 6.03
11 -3 9 27.86 5.11
11 -3 -9 28.11 5.57
-11 -3 -9 16.83 4.76
11 -3 9 38.33 5.41
-11 -3 9 30.88 4.74
11 -3 -9 34.26 5.26
11 -3 9 35.51 5.35
11 3 10 2.16 2.58
-11 -3 10 4.30 2.25
-11 3 10 10.18 3.78
-11 -3 -10 -0.96 2.47
-11 -3 10 4.39 3.00
11 3 -10 5.12 3.45
-11 -3 -10 1.42 2.81
11 -3 10 2.11 3.30
11 -3 -10 7.63 3.60
-11 -3 -10 2.02 2.93
-11 -3 10 -1.31 1.88
11 -3 -10 5.08 3.15
11 -3 10 2.42 2.43
11 3 11 50.62 6.37
-11 -3 -11 56.30 7.14
-11 -3 11 53.19 6.42
11 3 -11 53.67 6.76
-11 -3 -11 53.16 6.55
-11 -3 -11 54.00 6.87
11 -3 11 53.35 6.15
11 -3 -11 62.99 6.30
-11 -3 11 52.85 5.27
11 -3 -11 55.44 6.11
11 -3 11 57.18 6.43
-11 -3 11 60.62 6.06
11 3 12 62.27 6.63
-11 -3 12 67.31 6.92
11 3 -12 73.05 7.23
-11 -3 -12 59.41 6.65
-11 -3 -12 60.46 6.98
11 -3 12 72.21 6.57
11 -3 -12 65.08 6.13
11 -3 12 66.74 6.62
-11 -3 -12 59.70 6.15
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-11 -3 12 53.28 5.49
-11 -3 13 25.16 3.74
-11 -3 13 29.84 4.50
11 3 -13 37.08 5.01
-11 -3 -13 31.42 4.48
11 3 13 30.26 4.58
11 -3 13 36.74 4.56
-11 -3 -13 32.19 4.78
11 -3 -13 36.13 4.32
11 -3 13 35.30 4.70
-11 -3 -13 34.78 4.48
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-11 -3 14 -4.63 1.95
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11 3 -14 0.70 2.30
-11 -3 -14 2.85 1.95
-11 -3 -14 2.64 2.45
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-11 -3 -14 -1.21 1.89
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-11 -3 15 -0.11 1.35
11 3 -15 1.87 2.17
11 3 15 2.83 2.10
-11 -3 -15 6.23 2.41
-11 3 15 -1.90 1.58
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-12 -3 0 58.85 7.75
12 -3 0 50.61 7.17
12 -3 0 59.30 7.70
12 -3 0 55.76 6.91
-12 -3 0 62.61 7.76
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12 3 -1 31.16 5.70
12 3 -1 32.23 5.72
-12 -3 -1 23.33 5.14
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12 -3 -1 28.34 5.61
12 -3 1 22.57 5.04
12 -3 1 36.40 6.01
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12 -3 1 31.46 5.50
12 -3 -1 26.01 4.99
-12 -3 -1 28.04 5.62
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12 3 2 40.38 6.23
-12 -3 -2 37.66 6.14
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12 3 -2 38.41 6.04
12 -3 -2 38.79 6.34
12 -3 2 38.82 6.19
12 -3 2 45.89 6.49
12 -3 -2 43.37 6.75
-12 -3 -2 39.06 6.18
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12 -3 2 41.87 6.01
12 -3 -2 39.29 5.83
12 3 3 14.96 3.90
-12 3 3 12.92 4.04
12 3 3 11.25 4.24
12 3 -3 4.61 3.60
-12 -3 -3 14.63 4.58
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12 -3 3 8.64 3.86
12 -3 3 8.80 3.74
12 -3 -3 7.88 3.92
12 -3 3 11.55 3.88
-12 -3 -3 12.74 3.96
12 -3 -3 8.06 3.18
-12 -3 3 8.28 3.55
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12 3 4 6.36 3.49
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-12 -3 -4 6.27 3.53
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12 -3 4 0.09 2.63
12 -3 4 10.52 3.68
12 -3 -4 8.46 3.73
12 -3 4 9.82 3.25
-12 -3 -4 6.23 2.65
-12 -3 4 9.85 3.52
12 -3 -4 7.43 2.94
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12 3 5 20.73 4.78
-12 3 5 16.99 4.11
-12 -3 -5 26.10 5.43
-12 -3 5 21.20 4.30
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12 -3 -5 24.08 4.47
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12 3 6 8.88 3.78
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12 3 8 13.05 3.93
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12 -3 -8 10.12 3.19
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-12 -3 -9 10.52 3.40
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7 -5 -3 27.37 5.09
-7 -5 -3 26.57 4.83
-7 -5 3 24.87 4.83
7 5 4 65.79 7.19
7 5 -4 63.88 7.00
-7 -5 4 43.98 6.07
-7 5 4 51.59 5.42
-7 -5 -4 59.35 6.49
7 -5 4 69.50 6.31
-7 -5 -4 63.02 7.01
-7 -5 4 56.50 6.73
7 -5 4 61.90 6.00
7 -5 -4 54.99 6.93
7 5 5 45.72 5.97
7 5 -5 52.98 6.29
-7 -5 5 39.26 5.51
-7 -5 -5 42.19 5.59
7 -5 5 49.82 5.37
-7 -5 -5 43.77 5.90
-7 -5 5 44.98 5.74
7 -5 -5 40.42 5.86
7 5 6 15.19 3.85
7 5 -6 11.60 3.34
-7 -5 6 13.50 3.58
-7 -5 -6 11.47 3.35
7 -5 6 17.54 3.48
7 -5 -6 9.82 3.55
-7 -5 -6 11.81 3.22
-7 -5 6 14.88 3.59
7 5 7 5.56 2.88
7 5 -7 5.50 2.66
-7 -5 7 2.71 2.22
-7 -5 -7 6.04 3.07
7 -5 7 5.75 2.86
7 -5 -7 3.72 2.84
-7 -5 -7 6.34 2.53
-7 -5 7 7.93 2.60
7 5 8 6.24 3.12
7 5 -8 8.00 2.86
-7 5 8 9.81 2.83
-7 -5 8 9.70 3.27
-7 -5 -8 9.71 3.30
7 -5 8 6.24 2.44
7 -5 -8 5.29 2.71
-7 -5 8 8.53 2.68
7 5 9 5.48 2.81
7 5 -9 3.69 2.29
-7 5 9 4.32 2.24
-7 -5 9 6.01 2.57
-7 -5 -9 -0.31 1.43
7 -5 9 4.42 2.44
7 -5 -9 1.45 2.19
7 5 10 9.99 2.60
7 5 -10 4.86 1.94
-7 5 10 5.76 2.25
7 -5 10 5.16 1.99
7 -5 -10 3.68 1.76
-7 5 11 -1.20 1.36
7 -5 11 3.30 1.65
8 5 0 29.80 4.68
8 5 0 19.84 3.60
-8 5 0 22.51 3.52
8 -5 0 27.80 4.61
-8 -5 0 25.98 4.63
8 5 1 9.21 3.32
8 5 -1 2.14 2.36
8 5 1 9.56 2.69
8 5 -1 4.20 2.31
8 -5 1 5.39 2.66
8 -5 -1 8.45 3.12
-8 -5 -1 7.28 3.21
-8 -5 1 11.29 3.56
8 5 2 1.72 2.63
8 5 -2 3.41 2.71
8 5 2 2.63 2.36
8 5 -2 1.81 2.01
8 -5 2 3.22 2.23
8 -5 2 -1.02 1.93
8 -5 -2 1.16 2.50
-8 -5 -2 4.68 3.23
-8 -5 2 5.76 3.18
8 5 3 111.67 8.59
8 5 -3 115.10 8.52
8 5 -3 105.32 7.65
-8 -5 -3 117.34 7.79
8 -5 3 112.06 7.14
-8 -5 -3 98.00 8.16
-8 -5 3 112.75 8.61
8 -5 3 102.61 7.21
8 -5 -3 99.22 8.21
8 5 4 58.20 6.28
8 5 -4 53.77 5.94
-8 -5 -4 54.78 5.69
8 -5 4 53.93 5.11
-8 -5 -4 48.15 5.73
-8 -5 4 55.35 5.94
8 -5 -4 60.31 6.42
8 5 5 47.04 5.57
8 5 -5 42.28 5.03
-8 -5 -5 35.13 4.74
8 -5 5 42.79 4.64
-8 -5 -5 36.94 4.78
-8 -5 5 40.76 5.25
8 -5 -5 42.75 5.38
8 5 6 22.09 3.97
8 5 -6 19.35 3.66
-8 -5 -6 13.33 3.36
8 -5 6 17.94 3.37
8 -5 -6 23.43 4.11
-8 -5 -6 13.00 3.00
-8 -5 6 18.30 3.55
8 5 7 1.88 2.08
8 5 -7 6.44 2.25
-8 5 7 6.30 2.22
-8 -5 -7 7.03 2.63
8 -5 7 2.45 2.09
8 -5 -7 5.23 2.40
-8 -5 7 0.75 2.30
8 5 8 6.50 2.38
-8 5 8 5.10 1.83
8 -5 8 3.86 1.86
8 -5 -8 5.75 2.26
8 5 9 31.84 3.62
-8 5 9 25.77 3.06
8 -5 9 24.76 3.03
9 5 0 57.55 5.61
9 5 0 50.30 4.73
-9 -5 0 53.85 5.77
9 -5 0 55.57 5.34
9 5 1 20.57 3.74
9 5 -1 22.42 3.70
9 5 1 25.09 3.44
9 5 -1 25.17 3.62
9 -5 1 17.50 3.16
9 -5 -1 21.45 3.70
-9 -5 -1 19.10 3.85
-9 -5 1 21.05 3.90
9 5 2 0.57 2.04
9 5 -2 1.66 2.11
9 5 -2 0.12 2.10
9 -5 2 3.02 1.79
9 -5 -2 2.28 2.22
-9 -5 -2 -0.65 2.62
-9 -5 2 0.95 2.13
9 5 3 2.79 2.09
9 5 -3 2.39 2.11
9 5 -3 5.79 2.48
9 -5 -3 2.77 2.03
-9 -5 -3 3.50 2.64
-9 -5 3 4.64 2.73
9 5 4 12.99 3.12
9 5 -4 11.54 2.59
9 5 -4 16.28 3.01
9 -5 -4 15.54 3.13
-9 -5 -4 12.92 2.91
-9 -5 4 15.03 3.27
9 5 5 77.36 5.90
-9 5 5 64.41 4.65
-9 -5 5 77.16 5.78
9 -5 -5 83.48 6.03
9 5 6 5.53 2.07
9 5 -6 0.08 1.75
9 -5 -6 6.26 2.09
9 5 7 3.27 1.88
-10 -5 0 4.96 2.04
-10 -5 1 10.98 2.34
-10 -5 2 2.11 1.36
0 6 0 13.38 3.27
0 -6 0 11.13 3.45
0 6 1 3.06 2.32
0 6 -1 -0.80 2.28
0 -6 -1 0.93 2.66
0 -6 1 1.43 2.77
0 6 2 2.09 2.10
0 6 -2 3.82 2.30
0 -6 2 2.47 2.79
0 -6 -2 2.67 3.06
0 6 3 0.45 2.22
0 6 -3 1.69 1.93
0 -6 3 1.05 2.30
0 -6 -3 -0.54 2.49
0 6 4 1.90 1.85
0 6 -4 1.89 1.94
0 -6 4 1.27 2.10
0 -6 -4 -0.34 2.27
0 6 5 3.62 2.28
0 -6 -5 1.52 2.04
0 6 6 5.65 2.05
0 -6 -6 2.58 2.34
0 6 7 0.52 1.56
1 6 0 36.93 4.55
-1 6 0 30.11 4.34
1 -6 0 38.85 5.12
-1 -6 0 40.48 5.02
1 6 1 5.48 2.16
1 6 -1 5.66 2.20
-1 6 1 5.44 2.73
-1 6 -1 6.55 2.92
1 -6 1 5.49 3.04
1 -6 -1 3.83 2.82
-1 -6 -1 6.12 3.50
-1 -6 1 5.02 2.71
1 6 2 17.85 3.18
1 6 -2 8.64 2.58
-1 6 2 17.00 3.53
-1 6 -2 7.73 2.78
1 -6 2 10.92 3.12
1 -6 -2 10.28 3.42
-1 -6 -2 13.20 3.50
-1 -6 2 12.22 3.31
1 6 3 13.20 2.89
-1 6 3 11.42 3.13
1 6 -3 8.27 2.26
-1 6 -3 6.96 2.66
1 -6 3 3.73 2.76
1 -6 -3 9.52 2.99
-1 -6 -3 7.52 2.94
-1 -6 3 6.56 2.71
1 6 4 17.35 3.09
-1 6 4 16.64 3.22
-1 6 -4 16.20 3.26
1 -6 4 12.89 2.77
1 -6 -4 15.54 3.70
-1 -6 4 12.63 3.01
-1 -6 -4 17.70 3.63
1 6 5 3.75 2.05
-1 6 5 3.84 1.98
-1 6 -5 2.45 1.98
1 -6 -5 4.85 2.56
-1 -6 -5 4.47 2.63
1 6 6 5.27 2.03
-1 6 6 4.88 2.08
1 -6 -6 1.41 2.21
-1 6 7 5.82 2.04
2 6 0 8.67 2.31
-2 6 0 13.79 3.14
2 -6 0 12.49 3.16
-2 -6 0 11.37 3.24
2 6 -1 -0.37 1.57
2 6 1 -1.41 1.81
-2 6 1 2.19 2.17
-2 6 -1 -0.15 2.13
2 -6 1 1.57 2.39
2 -6 -1 -0.32 2.54
2 -6 1 -0.17 1.61
-2 -6 -1 -2.36 2.21
-2 -6 1 0.01 2.11
2 6 -2 9.07 2.38
2 6 2 15.23 2.84
-2 6 2 12.85 3.06
-2 6 -2 18.29 3.60
2 -6 2 13.68 3.20
2 -6 -2 11.64 3.33
-2 -6 -2 13.61 3.51
-2 -6 2 17.04 3.68
2 6 -3 21.44 3.13
2 6 3 19.50 3.11
-2 6 3 23.66 3.62
-2 6 -3 21.96 3.54
2 -6 3 19.93 3.42
2 -6 -3 18.82 3.57
-2 -6 -3 27.19 4.15
-2 -6 3 20.66 3.79
2 6 -4 6.64 2.17
2 6 4 9.13 2.33
-2 6 4 7.08 2.38
-2 6 -4 4.95 2.37
2 -6 -4 5.05 2.33
-2 -6 -4 5.03 2.71
-2 -6 4 5.03 2.18
2 6 5 15.83 2.78
-2 6 5 14.49 2.76
-2 6 -5 14.37 2.82
2 -6 -5 15.34 3.15
-2 -6 -5 16.89 3.45
-2 6 6 31.74 3.54
-3 6 0 4.77 2.36
3 -6 0 3.80 2.58
3 -6 0 6.88 2.15
-3 -6 0 3.19 2.54
3 6 -1 15.81 2.80
-3 6 1 19.91 3.44
-3 6 -1 16.55 3.25
3 -6 1 15.66 3.07
3 -6 -1 21.95 3.82
3 -6 -1 10.26 2.69
-3 -6 -1 19.66 3.69
-3 -6 1 15.85 3.30
3 6 -2 46.05 4.33
-3 6 2 37.93 4.28
-3 6 -2 40.27 4.45
3 -6 -2 34.37 4.42
-3 -6 -2 39.95 4.81
-3 -6 2 43.09 4.68
3 -6 -2 32.76 4.23
3 6 -3 47.54 4.44
-3 6 3 44.33 4.49
-3 6 -3 45.67 4.69
3 -6 -3 39.87 4.59
-3 -6 -3 48.86 5.14
-3 -6 3 44.57 4.59
3 -6 -3 31.22 4.21
3 6 -4 8.49 2.11
-3 6 4 7.68 2.27
-3 6 -4 8.57 2.42
3 -6 -4 7.85 2.56
-3 -6 -4 7.22 2.50
-3 6 -5 21.22 3.05
3 -6 -5 13.32 3.10
-4 6 0 1.36 1.85
-4 -6 0 4.60 2.51
-4 6 1 2.64 1.84
-4 6 -1 6.37 2.22
-4 -6 -1 7.51 2.51
-4 -6 1 7.92 2.60
-4 6 2 1.41 1.56
-4 6 -2 2.40 1.94
-4 -6 -2 1.59 2.05
-4 -6 2 0.70 1.99
-4 6 -3 17.06 2.92
0 0 0 0.00 0.00
TITL e0096_Q1-M1 in Pbcm
REM Pbcm (#57 in standard setting)
CELL 1.54184 4.950969 13.453516 21.618827 90.0000 90.0000 90.0000
ZERR 6.00 0.000174 0.000522 0.000786 0.0000 0.0000 0.0000
LATT 1
SYMM -x,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x,-y+1/2,-z
SFAC C H N O
UNIT 66.00 60.00 6.00 6.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 15497
_shelx_res_file
;
e0096t.res created by SHELXL-2014/7
TITL e0096_q1-mP c a 21 R = 0.04 New: Pca21
CELL 1.54184 13.4535 4.9510 21.6188 90.000 90.000 90.000
ZERR 8 0.0005 0.0002 0.0008 0.000 0.000 0.000
LATT -1
SYMM - X , - Y , 0.50000 + Z
SYMM 0.50000 - X , Y , 0.50000 + Z
SYMM 0.50000 + X , - Y , Z
SFAC C H N O
UNIT 64 56 24 8
TEMP 20
L.S. 5
FMAP 2
PLAN -20
ACTA
BOND $H
CONF
DFIX 0.90 N3B H3B
rem TWIN
rem BASF 0.00220
WGHT 0.051600 0.144000
EXTI 0.003396
FVAR 0.58746
O1A 4 0.400866 0.019042 0.461704 11.00000 0.03809 0.03709 =
0.04294 0.00386 0.00491 -0.00204
N1A 3 0.679124 0.210064 0.398875 11.00000 0.03680 0.04089 =
0.05050 0.00098 0.00347 -0.00343
C2A 1 0.660652 0.020474 0.438241 11.00000 0.03396 0.03939 =
0.04915 0.00114 0.00029 0.00218
AFIX 43
H2A 2 0.714250 -0.078569 0.453193 11.00000 -1.20000
AFIX 0
N3A 3 0.568011 -0.045462 0.459582 11.00000 0.03986 0.03340 =
0.03850 0.00347 0.00096 -0.00044
C4A 1 0.482836 0.085035 0.440943 11.00000 0.03582 0.03167 =
0.03367 -0.00637 0.00172 -0.00190
C4AA 1 0.499421 0.300991 0.396359 11.00000 0.03761 0.03067 =
0.03319 -0.00581 0.00126 -0.00347
C5A 1 0.419701 0.450921 0.373245 11.00000 0.03752 0.03443 =
0.03629 -0.00219 0.00160 -0.00314
AFIX 43
H5A 2 0.355509 0.413185 0.386665 11.00000 -1.20000
AFIX 0
C6A 1 0.435343 0.656644 0.330249 11.00000 0.04465 0.03367 =
0.03217 -0.00449 0.00074 0.00038
C7A 1 0.534284 0.707927 0.311128 11.00000 0.05320 0.03295 =
0.03201 0.00192 0.00511 -0.00529
AFIX 43
H7A 2 0.546427 0.844915 0.282681 11.00000 -1.20000
AFIX 0
C8A 1 0.612195 0.560812 0.333516 11.00000 0.04336 0.03950 =
0.04086 -0.00157 0.00837 -0.00825
AFIX 43
H8A 2 0.676251 0.598154 0.319790 11.00000 -1.20000
AFIX 0
C8AA 1 0.597119 0.354138 0.376915 11.00000 0.03833 0.03384 =
0.03714 -0.00294 0.00432 -0.00151
N9A 3 0.357754 0.800120 0.305235 11.00000 0.04876 0.04370 =
0.04818 0.01059 -0.00128 0.00158
O1B 4 0.539389 0.504975 0.538587 11.00000 0.03841 0.03881 =
0.04373 0.00577 0.00489 -0.00359
N1B 3 0.262407 0.308353 0.601775 11.00000 0.03649 0.04634 =
0.05251 0.00571 0.00195 -0.00175
C2B 1 0.279926 0.495231 0.561627 11.00000 0.03860 0.04282 =
0.04745 0.00154 -0.00116 0.00075
AFIX 43
H2B 2 0.225716 0.589089 0.545800 11.00000 -1.20000
AFIX 0
N3B 3 0.372021 0.565458 0.540653 11.00000 0.04224 0.03328 =
0.03986 0.00333 0.00318 -0.00167
C4B 1 0.457044 0.438420 0.559286 11.00000 0.03927 0.02907 =
0.03128 -0.00144 0.00156 -0.00292
C4AB 1 0.442101 0.222214 0.604337 11.00000 0.03844 0.02986 =
0.03140 -0.00313 0.00395 -0.00329
C5B 1 0.522292 0.074195 0.626950 11.00000 0.03890 0.03499 =
0.03610 -0.00411 0.00471 -0.00412
AFIX 43
H5B 2 0.586266 0.113601 0.613379 11.00000 -1.20000
AFIX 0
C6B 1 0.507550 -0.131492 0.669539 11.00000 0.04568 0.03234 =
0.03316 -0.00149 -0.00092 -0.00046
C7B 1 0.409441 -0.183829 0.689566 11.00000 0.05141 0.03620 =
0.03499 0.00267 0.00316 -0.00713
AFIX 43
H7B 2 0.398315 -0.320316 0.718299 11.00000 -1.20000
AFIX 0
C8B 1 0.330347 -0.038284 0.667657 11.00000 0.03963 0.04499 =
0.03990 -0.00223 0.01011 -0.00702
AFIX 43
H8B 2 0.266617 -0.076788 0.681797 11.00000 -1.20000
AFIX 0
C8AB 1 0.344435 0.167912 0.624188 11.00000 0.03910 0.03348 =
0.03922 -0.00198 0.00178 -0.00317
N9B 3 0.587497 -0.273617 0.694215 11.00000 0.05043 0.04566 =
0.04482 0.00787 0.00248 0.00221
H3A 2 0.560058 -0.189959 0.487677 11.00000 0.03904
H3B 2 0.382879 0.702217 0.512520 11.00000 0.05873
H9AA 2 0.373073 0.956829 0.283850 11.00000 0.05435
H9BB 2 0.637999 -0.296756 0.667120 11.00000 0.07073
H9BA 2 0.571495 -0.430587 0.715472 11.00000 0.06183
H9AB 2 0.306677 0.803674 0.325471 11.00000 0.05030
HKLF 4 1 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000
REM e0096_q1-mP c a 21 R = 0.04 New: Pca21
REM R1 = 0.0360 for 2489 Fo > 4sig(Fo) and 0.0480 for all 2976 data
REM 242 parameters refined using 2 restraints
END
WGHT 0.0510 0.1453
REM Highest difference peak 0.166, deepest hole -0.145, 1-sigma level 0.033
Q1 1 0.4505 -0.6384 0.5924 11.00000 0.05 0.17
Q2 1 0.4002 -0.7533 0.6227 11.00000 0.05 0.14
Q3 1 0.5470 -0.3203 0.5185 11.00000 0.05 0.14
Q4 1 0.4855 0.6224 0.3064 11.00000 0.05 0.13
Q5 1 0.5600 0.5385 0.3056 11.00000 0.05 0.13
Q6 1 0.5975 0.0809 0.4611 11.00000 0.05 0.13
Q7 1 0.4191 -0.1501 0.4798 11.00000 0.05 0.13
Q8 1 0.5214 -0.2924 0.5294 11.00000 0.05 0.12
Q9 1 0.3410 0.6715 0.2669 11.00000 0.05 0.12
Q10 1 0.5800 -0.0928 0.6966 11.00000 0.05 0.12
Q11 1 0.4933 0.1365 0.4039 11.00000 0.05 0.12
Q12 1 0.5337 -0.3655 0.5653 11.00000 0.05 0.11
Q13 1 0.5486 0.2734 0.3762 11.00000 0.05 0.11
Q14 1 0.5004 0.2261 0.4203 11.00000 0.05 0.11
Q15 1 0.9828 0.0417 0.1662 11.00000 0.05 0.11
Q16 1 0.5797 0.7135 0.3397 11.00000 0.05 0.11
Q17 1 0.4614 -0.2377 0.6613 11.00000 0.05 0.11
Q18 1 0.2016 -0.4939 0.5330 11.00000 0.05 0.11
Q19 1 0.3448 -0.5690 0.5396 11.00000 0.05 0.11
Q20 1 0.6641 -0.3182 0.5246 11.00000 0.05 0.11
;
_shelx_res_checksum 96397
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, 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
O O1A 0.40087(16) 0.0190(4) 0.46170(11) 0.0394(5) Uani d 1 . .
N N1A 0.6791(2) 0.2101(6) 0.39888(13) 0.0427(7) Uani d 1 . .
C C2A 0.6607(2) 0.0205(7) 0.43824(16) 0.0408(8) Uani d 1 . .
H H2A 0.7142 -0.0786 0.4532 0.049 Uiso calc 1 . .
N N3A 0.5680(2) -0.0455(6) 0.45958(13) 0.0373(6) Uani d 1 . .
C C4A 0.4828(2) 0.0850(6) 0.44094(14) 0.0337(7) Uani d 1 . .
C C4AA 0.4994(2) 0.3010(6) 0.39636(14) 0.0338(7) Uani d 1 . .
C C5A 0.4197(2) 0.4509(6) 0.37325(14) 0.0361(7) Uani d 1 . .
H H5A 0.3555 0.4132 0.3867 0.043 Uiso calc 1 . .
C C6A 0.4353(2) 0.6566(7) 0.33025(15) 0.0368(7) Uani d 1 . .
C C7A 0.5343(3) 0.7079(7) 0.31113(15) 0.0394(8) Uani d 1 . .
H H7A 0.5464 0.8449 0.2827 0.047 Uiso calc 1 . .
C C8A 0.6122(3) 0.5608(7) 0.33352(16) 0.0412(8) Uani d 1 . .
H H8A 0.6763 0.5982 0.3198 0.049 Uiso calc 1 . .
C C8AA 0.5971(3) 0.3541(6) 0.37691(15) 0.0364(7) Uani d 1 . .
N N9A 0.3578(3) 0.8001(6) 0.30523(15) 0.0469(8) Uani d 1 . .
O O1B 0.53939(17) 0.5050(4) 0.53859(12) 0.0403(6) Uani d 1 . .
N N1B 0.2624(2) 0.3084(6) 0.60178(14) 0.0451(7) Uani d 1 . .
C C2B 0.2799(2) 0.4952(7) 0.56163(16) 0.0430(8) Uani d 1 . .
H H2B 0.2257 0.5891 0.5458 0.052 Uiso calc 1 . .
N N3B 0.3720(2) 0.5655(5) 0.54065(13) 0.0385(6) Uani d 1 . .
C C4B 0.4570(3) 0.4384(6) 0.55929(14) 0.0332(7) Uani d 1 . .
C C4AB 0.4421(2) 0.2222(6) 0.60434(15) 0.0332(7) Uani d 1 . .
C C5B 0.5223(3) 0.0742(6) 0.62695(14) 0.0367(7) Uani d 1 . .
H H5B 0.5863 0.1136 0.6134 0.044 Uiso calc 1 . .
C C6B 0.5075(3) -0.1315(6) 0.66954(15) 0.0371(7) Uani d 1 . .
C C7B 0.4094(3) -0.1838(7) 0.68957(15) 0.0409(8) Uani d 1 . .
H H7B 0.3983 -0.3203 0.7183 0.049 Uiso calc 1 . .
C C8B 0.3303(3) -0.0383(7) 0.66766(15) 0.0415(8) Uani d 1 . .
H H8B 0.2666 -0.0768 0.6818 0.050 Uiso calc 1 . .
C C8AB 0.3444(2) 0.1679(6) 0.62419(15) 0.0373(7) Uani d 1 . .
N N9B 0.5875(3) -0.2736(7) 0.69421(15) 0.0470(8) Uani d 1 . .
H H3A 0.560(2) -0.190(7) 0.4877(16) 0.039(10) Uiso d 1 . .
H H3B 0.383(3) 0.702(7) 0.5125(17) 0.059(12) Uiso d 1 . .
H H9AA 0.373(3) 0.957(9) 0.2838(19) 0.054(12) Uiso d 1 . .
H H9BB 0.638(3) -0.297(10) 0.667(2) 0.071(14) Uiso d 1 . .
H H9BA 0.571(3) -0.431(9) 0.715(2) 0.062(12) Uiso d 1 . .
H H9AB 0.307(3) 0.804(8) 0.3255(19) 0.050(12) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1A 0.0381(13) 0.0371(12) 0.0429(11) -0.0020(9) 0.0049(10) 0.0039(10)
N1A 0.0368(15) 0.0409(16) 0.0505(18) -0.0034(13) 0.0035(13) 0.0010(13)
C2A 0.0340(18) 0.0394(19) 0.0491(19) 0.0022(14) 0.0003(15) 0.0011(16)
N3A 0.0399(15) 0.0334(14) 0.0385(15) -0.0004(11) 0.0010(13) 0.0035(13)
C4A 0.0358(17) 0.0317(15) 0.0337(16) -0.0019(12) 0.0017(13) -0.0064(13)
C4AA 0.0376(17) 0.0307(15) 0.0332(16) -0.0035(13) 0.0013(12) -0.0058(12)
C5A 0.0375(17) 0.0344(16) 0.0363(17) -0.0031(13) 0.0016(14) -0.0022(14)
C6A 0.0446(19) 0.0337(16) 0.0322(16) 0.0004(14) 0.0007(14) -0.0045(13)
C7A 0.053(2) 0.0329(17) 0.0320(18) -0.0053(14) 0.0051(14) 0.0019(14)
C8A 0.043(2) 0.0395(18) 0.0409(18) -0.0083(14) 0.0084(15) -0.0016(14)
C8AA 0.0383(17) 0.0338(17) 0.0371(17) -0.0015(14) 0.0043(14) -0.0029(14)
N9A 0.049(2) 0.0437(17) 0.0482(18) 0.0016(14) -0.0013(15) 0.0106(15)
O1B 0.0384(13) 0.0388(12) 0.0437(12) -0.0036(10) 0.0049(11) 0.0058(10)
N1B 0.0365(15) 0.0463(17) 0.0525(17) -0.0017(12) 0.0019(13) 0.0057(13)
C2B 0.0386(19) 0.0428(18) 0.0475(19) 0.0008(14) -0.0012(15) 0.0015(16)
N3B 0.0422(16) 0.0333(15) 0.0399(15) -0.0017(11) 0.0032(13) 0.0033(12)
C4B 0.0393(19) 0.0291(16) 0.0313(16) -0.0029(12) 0.0016(13) -0.0014(13)
C4AB 0.0384(18) 0.0299(15) 0.0314(16) -0.0033(13) 0.0040(13) -0.0031(13)
C5B 0.0389(19) 0.0350(16) 0.0361(17) -0.0041(14) 0.0047(14) -0.0041(13)
C6B 0.0457(19) 0.0323(16) 0.0332(17) -0.0005(14) -0.0009(14) -0.0015(14)
C7B 0.051(2) 0.0362(18) 0.0350(17) -0.0071(15) 0.0032(15) 0.0027(14)
C8B 0.0396(19) 0.0450(19) 0.0399(18) -0.0070(14) 0.0101(14) -0.0022(15)
C8AB 0.0391(17) 0.0335(16) 0.0392(17) -0.0032(13) 0.0018(14) -0.0020(14)
N9B 0.0504(19) 0.0457(18) 0.0448(18) 0.0022(14) 0.0025(15) 0.0079(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A N1A C8AA . . 116.3(3) ?
N1A C2A N3A . . 124.8(3) ?
N1A C2A H2A . . 117.6 ?
N3A C2A H2A . . 117.6 ?
C2A N3A C4A . . 123.2(3) ?
C2A N3A H3A . . 120(2) ?
C4A N3A H3A . . 117(2) ?
O1A C4A N3A . . 120.9(3) ?
O1A C4A C4AA . . 124.9(3) ?
N3A C4A C4AA . . 114.3(3) ?
C5A C4AA C8AA . . 120.8(3) ?
C5A C4AA C4A . . 120.6(3) ?
C8AA C4AA C4A . . 118.6(3) ?
C6A C5A C4AA . . 120.7(3) ?
C6A C5A H5A . . 119.6 ?
C4AA C5A H5A . . 119.6 ?
N9A C6A C5A . . 121.7(3) ?
N9A C6A C7A . . 120.4(3) ?
C5A C6A C7A . . 117.8(3) ?
C8A C7A C6A . . 121.5(3) ?
C8A C7A H7A . . 119.3 ?
C6A C7A H7A . . 119.3 ?
C7A C8A C8AA . . 121.0(3) ?
C7A C8A H8A . . 119.5 ?
C8AA C8A H8A . . 119.5 ?
N1A C8AA C8A . . 119.0(3) ?
N1A C8AA C4AA . . 122.8(3) ?
C8A C8AA C4AA . . 118.2(3) ?
C6A N9A H9AA . . 117(3) ?
C6A N9A H9AB . . 116(3) ?
H9AA N9A H9AB . . 116(4) ?
C2B N1B C8AB . . 116.6(3) ?
N1B C2B N3B . . 124.9(3) ?
N1B C2B H2B . . 117.6 ?
N3B C2B H2B . . 117.6 ?
C2B N3B C4B . . 123.0(3) ?
C2B N3B H3B . . 123(2) ?
C4B N3B H3B . . 114(2) ?
O1B C4B N3B . . 121.3(3) ?
O1B C4B C4AB . . 123.9(3) ?
N3B C4B C4AB . . 114.7(3) ?
C5B C4AB C8AB . . 121.0(3) ?
C5B C4AB C4B . . 120.9(3) ?
C8AB C4AB C4B . . 118.1(3) ?
C6B C5B C4AB . . 120.6(3) ?
C6B C5B H5B . . 119.7 ?
C4AB C5B H5B . . 119.7 ?
C5B C6B N9B . . 121.0(3) ?
C5B C6B C7B . . 118.1(3) ?
N9B C6B C7B . . 120.8(3) ?
C8B C7B C6B . . 121.6(3) ?
C8B C7B H7B . . 119.2 ?
C6B C7B H7B . . 119.2 ?
C7B C8B C8AB . . 120.7(3) ?
C7B C8B H8B . . 119.7 ?
C8AB C8B H8B . . 119.7 ?
N1B C8AB C8B . . 119.4(3) ?
N1B C8AB C4AB . . 122.6(3) ?
C8B C8AB C4AB . . 118.0(3) ?
C6B N9B H9BB . . 113(3) ?
C6B N9B H9BA . . 116(3) ?
H9BB N9B H9BA . . 113(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C4A . 1.235(4) ?
N1A C2A . 1.291(5) y
N1A C8AA . 1.397(4) ?
C2A N3A . 1.369(4) y
C2A H2A . 0.9300 ?
N3A C4A . 1.376(4) y
N3A H3A . 0.94(3) ?
C4A C4AA . 1.457(4) ?
C4AA C5A . 1.397(4) ?
C4AA C8AA . 1.405(4) ?
C5A C6A . 1.395(5) ?
C5A H5A . 0.9300 ?
C6A N9A . 1.374(4) y
C6A C7A . 1.417(5) ?
C7A C8A . 1.365(5) ?
C7A H7A . 0.9300 ?
C8A C8AA . 1.403(5) ?
C8A H8A . 0.9300 ?
N9A H9AA . 0.93(4) ?
N9A H9AB . 0.81(4) ?
O1B C4B . 1.239(4) ?
N1B C2B . 1.290(5) y
N1B C8AB . 1.391(4) ?
C2B N3B . 1.364(4) y
C2B H2B . 0.9300 ?
N3B C4B . 1.366(4) y
N3B H3B . 0.92(2) ?
C4B C4AB . 1.461(5) ?
C4AB C5B . 1.393(5) ?
C4AB C8AB . 1.408(4) ?
C5B C6B . 1.387(5) ?
C5B H5B . 0.9300 ?
C6B N9B . 1.392(5) y
C6B C7B . 1.413(5) ?
C7B C8B . 1.370(5) ?
C7B H7B . 0.9300 ?
C8B C8AB . 1.400(5) ?
C8B H8B . 0.9300 ?
N9B H9BB . 0.90(5) ?
N9B H9BA . 0.93(5) ?
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
N9A H9AA N9B 2_664 0.93(4) 2.55(4) 3.435(5) 160(4) y
N9A H9AB N1A 4_465 0.81(4) 2.34(4) 3.144(5) 170(4) y
N9B H9BB N1B 4_555 0.91(4) 2.19(4) 3.092(5) 174(4) y
N3A H3A O1B 1_545 0.95(3) 1.89(3) 2.832(4) 175(3) y
N3B H3B O1A 1_565 0.92(4) 1.93(4) 2.847(3) 173(4) y
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
C8AA N1A C2A N3A . . . . -0.4(5) ?
N1A C2A N3A C4A . . . . 0.2(5) ?
C2A N3A C4A O1A . . . . -179.7(3) ?
C2A N3A C4A C4AA . . . . -0.1(4) ?
O1A C4A C4AA C5A . . . . -0.5(5) ?
N3A C4A C4AA C5A . . . . 179.9(3) ?
O1A C4A C4AA C8AA . . . . 179.8(3) ?
N3A C4A C4AA C8AA . . . . 0.2(4) ?
C8AA C4AA C5A C6A . . . . 0.1(5) ?
C4A C4AA C5A C6A . . . . -179.6(3) ?
C4AA C5A C6A N9A . . . . 177.6(3) ?
C4AA C5A C6A C7A . . . . -0.1(5) ?
N9A C6A C7A C8A . . . . -177.4(3) ?
C5A C6A C7A C8A . . . . 0.4(5) ?
C6A C7A C8A C8AA . . . . -0.6(5) ?
C2A N1A C8AA C8A . . . . -179.3(3) ?
C2A N1A C8AA C4AA . . . . 0.6(5) ?
C7A C8A C8AA N1A . . . . -179.6(3) ?
C7A C8A C8AA C4AA . . . . 0.5(5) ?
C5A C4AA C8AA N1A . . . . 179.8(3) ?
C4A C4AA C8AA N1A . . . . -0.5(4) ?
C5A C4AA C8AA C8A . . . . -0.3(4) ?
C4A C4AA C8AA C8A . . . . 179.4(3) ?
C8AB N1B C2B N3B . . . . -0.9(5) ?
N1B C2B N3B C4B . . . . 1.6(5) ?
C2B N3B C4B O1B . . . . 178.9(3) ?
C2B N3B C4B C4AB . . . . -0.8(4) ?
O1B C4B C4AB C5B . . . . -0.2(5) ?
N3B C4B C4AB C5B . . . . 179.5(3) ?
O1B C4B C4AB C8AB . . . . 179.8(3) ?
N3B C4B C4AB C8AB . . . . -0.5(4) ?
C8AB C4AB C5B C6B . . . . 0.2(5) ?
C4B C4AB C5B C6B . . . . -179.8(3) ?
C4AB C5B C6B N9B . . . . -177.5(3) ?
C4AB C5B C6B C7B . . . . -0.6(5) ?
C5B C6B C7B C8B . . . . 0.4(5) ?
N9B C6B C7B C8B . . . . 177.3(3) ?
C6B C7B C8B C8AB . . . . 0.2(5) ?
C2B N1B C8AB C8B . . . . -179.7(3) ?
C2B N1B C8AB C4AB . . . . -0.5(5) ?
C7B C8B C8AB N1B . . . . 178.6(3) ?
C7B C8B C8AB C4AB . . . . -0.6(5) ?
C5B C4AB C8AB N1B . . . . -178.8(3) ?
C4B C4AB C8AB N1B . . . . 1.2(5) ?
C5B C4AB C8AB C8B . . . . 0.4(4) ?
C4B C4AB C8AB C8B . . . . -179.6(3) ?
_cod_database_fobs_code 2243910