#------------------------------------------------------------------------------
#$Date: 2022-06-28 04:47:49 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022622.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_2022622
loop_
_publ_author_name
'Nirmal Ram, Jeyaraman Selvaraj'
'Sathya, Udhayasuriyan'
'Gomathi, Sundaramoorthy'
'Cordes, David Bradford'
_publ_section_title
;
Structure determination and Hirshfeld surface analysis of new cocrystal
and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted
carboxylic acids
;
_journal_coeditor_code ZO3022
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229622006519
_journal_volume 78
_journal_year 2022
_chemical_absolute_configuration unk
_chemical_formula_iupac 'C H3 N5, 4C7 H6 O4, 6H2 O'
_chemical_formula_moiety 'C H3 N5, 4(C7 H6 O4), 6(H2 O)'
_chemical_formula_sum 'C29 H39 N5 O22'
_chemical_formula_weight 809.65
_chemical_name_systematic
;
5-Aminotetrazole--3,5-dihydroxybenzoic acid--water (1/4/6)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_Hall 'C -2yc'
_space_group_name_H-M_alt 'C 1 c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha 90
_cell_angle_beta 106.454(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.4539(6)
_cell_length_b 29.9892(15)
_cell_length_c 13.1934(10)
_cell_measurement_reflns_used 5950
_cell_measurement_temperature 173
_cell_measurement_theta_max 31.8940
_cell_measurement_theta_min 2.0910
_cell_volume 3587.3(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020), PLATON (Spek, 2020) and
POVRay (Cason, 2004)
;
_computing_publication_material
;
enCIFer (Allen et al., 2004)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173
_diffrn_detector CCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device 'Fixed \c 2 circle'
_diffrn_measurement_device_type 'Rigaku SCXMini'
_diffrn_measurement_method '\w scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator 'SHINE graphite Monochromator'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0597
_diffrn_reflns_av_unetI/netI 0.1156
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 43
_diffrn_reflns_limit_k_min -41
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 22166
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.746
_diffrn_reflns_theta_min 2.106
_diffrn_source 'Sealed Tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.131
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.99289
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.499
_exptl_crystal_description prism
_exptl_crystal_F_000 1696
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.369
_refine_diff_density_min -0.275
_refine_ls_abs_structure_details
;
Flack x determined using 1769 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 0.976
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 601
_refine_ls_number_reflns 11003
_refine_ls_number_restraints 30
_refine_ls_restrained_S_all 0.976
_refine_ls_R_factor_all 0.1700
_refine_ls_R_factor_gt 0.0664
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1179
_refine_ls_wR_factor_ref 0.1519
_reflns_number_gt 5256
_reflns_number_total 11003
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zo3022sup1.cif
_cod_data_source_block I
_cod_database_code 2022622
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.973
_shelx_estimated_absorpt_t_max 0.995
_shelx_hkl_file
;
0 0 2 122.75 3.75
0 0 -2 120.62 3.67
0 0 2 116.24 5.39
0 0 3 -0.86 3.79
0 0 -3 -3.05 4.38
0 0 3 -1.06 2.62
0 0 -5 -0.85 5.04
0 0 5 -4.88 5.81
0 0 5 0.20 3.05
0 0 6 23.58 6.99
0 0 -6 21.01 6.29
0 0 6 24.10 4.16
0 0 7 -0.90 6.17
0 0 7 2.23 3.53
0 0 -7 -4.65 6.36
0 0 -8 9977.55 81.41
0 0 8 9903.21 56.39
0 0 8 9910.86 81.61
0 0 9 -1.04 4.03
0 0 9 1.97 7.73
0 0 -9 4.26 7.72
0 0 -10 31.54 9.20
0 0 10 33.65 5.71
0 0 10 38.21 9.92
0 0 11 -5.43 9.00
0 0 -11 -2.25 8.59
0 0 12 1945.18 47.04
0 0 -12 1916.17 46.24
0 0 13 -5.79 11.56
0 0 -13 -7.96 10.97
0 0 -14 10.44 11.25
0 0 14 6.90 12.99
0 0 -15 1.96 12.75
0 0 15 10.24 13.20
0 0 -16 161.48 20.44
0 0 16 195.41 21.99
0 0 -17 -15.02 15.28
0 0 17 -4.37 13.34
0 2 1 96.92 3.79
0 2 -1 90.49 3.31
0 -2 -1 98.28 3.79
0 -2 1 101.27 3.83
0 -2 1 96.84 3.51
0 2 -1 94.97 3.47
0 2 2 85.95 5.03
0 -2 2 86.65 5.00
0 -2 2 87.12 4.26
0 -2 -2 80.16 4.90
0 -2 2 85.67 4.52
0 -2 3 375.26 10.42
0 -2 3 367.61 8.92
0 -2 3 360.21 9.49
0 2 3 349.61 10.34
0 -2 -3 349.25 10.97
0 2 4 2325.51 28.47
0 -2 4 2331.23 26.12
0 2 4 2317.64 15.24
0 -2 4 2252.86 27.34
0 -2 4 2306.30 23.22
0 -2 -4 2332.16 29.11
0 -2 -5 153.90 9.82
0 -2 5 145.05 7.36
0 2 5 151.20 9.76
0 2 5 161.75 5.17
0 -2 5 156.48 9.66
0 2 -5 154.74 8.74
0 2 -6 49.95 6.84
0 -2 6 38.45 5.31
0 -2 6 36.73 7.25
0 2 6 38.28 3.55
0 -2 -6 30.58 7.39
0 2 6 46.79 7.82
0 -2 7 146.54 11.02
0 2 7 141.71 6.09
0 -2 7 152.09 8.43
0 2 7 144.91 11.22
0 -2 -7 142.94 11.40
0 2 -7 147.42 10.51
0 -2 8 294.77 11.86
0 2 8 308.65 16.16
0 -2 8 289.87 15.81
0 -2 -8 285.07 15.76
0 2 8 303.69 9.25
0 2 -8 285.42 15.03
0 -2 9 5.73 7.59
0 2 9 -11.85 8.74
0 2 -9 -5.26 6.77
0 -2 -9 10.19 8.27
0 -2 9 5.15 4.93
0 -2 -9 4.02 3.53
0 -2 10 15.42 8.55
0 2 10 -1.52 9.14
0 -2 10 10.56 5.09
0 2 -10 6.90 8.54
0 -2 -10 3.91 8.83
0 -2 11 82.83 12.54
0 2 -11 68.72 11.50
0 -2 11 64.51 7.63
0 2 11 78.93 12.83
0 -2 -11 78.79 12.45
0 2 12 120.32 15.21
0 -2 12 84.42 13.39
0 -2 -12 105.13 14.52
0 2 -12 110.39 14.62
0 -2 13 21.13 12.15
0 2 -13 17.12 11.84
0 -2 -13 21.40 11.52
0 2 13 19.04 12.78
0 2 -14 13.46 11.75
0 -2 -14 9.40 11.18
0 2 14 2.36 10.88
0 -2 14 13.71 12.75
0 -2 15 -0.66 12.84
0 -2 -15 -9.22 14.80
0 2 15 -2.51 11.91
0 2 -15 0.63 11.83
0 2 -16 -8.07 12.35
0 2 16 -25.36 14.90
0 -2 -16 6.67 15.51
0 -2 16 26.36 15.13
0 2 17 -0.50 14.16
0 -2 17 22.18 15.13
0 -2 -17 31.75 16.38
0 4 0 224.96 6.06
0 -4 0 204.99 5.59
0 4 0 197.95 4.55
0 -4 0 216.86 4.59
0 4 1 175.29 4.23
0 -4 1 197.80 6.60
0 -4 -1 189.94 6.20
0 4 1 192.80 6.46
0 -4 -1 187.58 4.43
0 4 -1 203.70 6.25
0 4 2 67.69 5.11
0 -4 2 76.43 5.53
0 -4 2 78.57 3.90
0 -4 -2 72.66 5.47
0 -4 2 70.44 5.20
0 -4 -3 536.44 13.48
0 -4 3 535.55 12.52
0 -4 3 539.06 12.23
0 4 3 523.00 12.95
0 -4 3 545.10 10.82
0 -4 -4 626.66 16.61
0 4 4 657.84 16.36
0 -4 4 635.11 15.34
0 -4 4 667.45 13.69
0 -4 4 636.81 14.27
0 4 5 245.31 11.68
0 -4 5 251.84 10.59
0 -4 5 256.19 10.37
0 -4 5 284.04 12.22
0 -4 -5 261.87 12.51
0 -4 6 54.54 6.62
0 4 6 64.96 8.20
0 -4 -6 53.46 2.96
0 -4 6 46.35 7.35
0 -4 -6 57.84 8.71
0 -4 7 159.53 9.36
0 -4 7 161.88 11.35
0 4 -7 162.88 10.38
0 -4 -7 171.47 12.76
0 -4 -7 166.68 5.17
0 4 7 172.71 12.25
0 -4 -8 110.02 4.76
0 -4 -8 131.97 12.32
0 -4 8 115.42 8.53
0 4 8 138.21 12.09
0 -4 8 122.20 11.12
0 4 -8 122.56 10.12
0 -4 9 132.74 12.45
0 4 -9 120.21 11.01
0 -4 -9 120.32 12.81
0 4 9 105.84 12.07
0 -4 9 131.27 9.72
0 -4 10 18.62 6.40
0 4 -10 16.30 8.39
0 -4 10 21.92 9.85
0 -4 -10 13.52 9.32
0 4 10 14.89 9.05
0 -4 11 53.23 11.18
0 4 11 44.51 11.52
0 4 -11 58.16 10.65
0 -4 -11 69.14 12.94
0 -4 11 43.08 7.77
0 -4 -12 25.81 12.07
0 -4 12 25.10 11.07
0 -4 12 2.53 5.86
0 4 -12 12.12 9.72
0 4 12 31.85 11.68
0 -4 13 11.06 12.01
0 -4 -13 16.29 12.85
0 4 13 12.93 10.76
0 4 -13 6.63 10.04
0 -4 14 -1.58 12.19
0 4 14 -4.33 12.48
0 4 -14 1.39 10.63
0 -4 -14 10.33 12.94
0 -4 -15 39.97 15.09
0 -4 15 47.76 14.94
0 4 15 34.02 13.22
0 4 -15 45.64 13.99
0 -4 16 12.50 14.81
0 4 16 38.47 13.99
0 -4 -16 27.29 15.78
0 4 -16 15.47 15.43
0 -4 17 19.81 17.42
0 4 17 33.13 15.71
0 -4 -17 33.65 18.63
0 6 0 1373.41 17.11
0 -6 0 1334.64 16.21
0 -6 0 1382.38 13.56
0 -6 1 1393.78 11.91
0 -6 1 1403.32 18.31
0 6 1 1403.23 18.42
0 6 -1 1398.41 17.77
0 -6 -1 1427.69 14.55
0 -6 -1 1406.08 16.62
0 -6 2 531.08 8.40
0 6 -2 523.39 12.10
0 6 2 483.05 12.59
0 -6 -2 511.25 7.54
0 -6 -2 500.23 12.53
0 -6 2 492.43 12.32
0 6 3 890.06 17.83
0 -6 3 907.04 13.13
0 -6 -3 885.75 18.06
0 -6 3 897.50 17.33
0 6 4 669.51 17.25
0 -6 4 649.12 15.90
0 -6 4 659.94 16.13
0 -6 -4 616.80 16.92
0 -6 4 653.21 13.31
0 6 5 592.17 17.61
0 -6 5 574.86 14.52
0 -6 5 579.38 16.02
0 -6 5 559.60 16.37
0 -6 -5 578.79 17.95
0 -6 6 248.11 11.71
0 -6 -6 258.85 14.23
0 -6 6 245.99 10.85
0 6 6 260.93 13.52
0 -6 6 236.73 12.45
0 -6 7 43.67 8.82
0 -6 7 40.01 8.05
0 -6 -7 72.67 10.52
0 6 7 58.88 10.12
0 6 -8 99.04 9.27
0 6 8 108.53 11.56
0 -6 -8 105.63 11.73
0 -6 8 114.51 11.28
0 -6 8 100.08 9.15
0 -6 9 -2.44 5.81
0 6 9 8.48 9.08
0 -6 9 -2.58 8.09
0 -6 -9 9.42 9.09
0 6 -9 6.32 6.41
0 -6 10 33.49 7.49
0 -6 -10 26.40 10.40
0 6 -10 44.45 8.46
0 6 10 40.10 11.12
0 -6 10 31.48 9.50
0 -6 11 3.21 9.64
0 -6 -11 -4.47 10.58
0 -6 11 -0.91 6.55
0 6 11 6.27 10.31
0 6 -11 -7.27 7.32
0 -6 12 15.59 7.58
0 -6 -12 23.42 12.87
0 6 12 33.61 12.48
0 6 -12 19.98 9.08
0 -6 12 22.16 10.55
0 6 13 9.36 10.30
0 -6 13 -1.85 11.22
0 6 -13 -1.21 9.65
0 -6 -13 9.99 12.16
0 -6 -14 10.97 13.94
0 -6 14 -7.15 11.77
0 6 14 37.14 14.50
0 6 -14 -2.50 9.87
0 6 15 25.84 13.83
0 6 -15 20.39 13.26
0 -6 15 23.09 14.09
0 -6 -15 0.18 12.91
0 6 16 2.29 14.67
0 -6 -16 13.81 14.31
0 6 -16 19.40 12.47
0 -6 16 47.56 15.09
0 6 17 -4.84 15.91
0 -6 -17 7.10 17.54
0 -6 17 14.91 16.87
0 8 0 4860.37 36.50
0 -8 0 4881.91 29.45
0 -8 0 4912.88 35.09
0 -8 1 3257.39 31.19
0 8 1 3260.17 31.16
0 -8 -1 3233.78 26.46
0 8 -1 3277.93 30.56
0 -8 1 3284.30 21.30
0 -8 -1 3318.08 27.83
0 -8 -2 2476.79 27.65
0 -8 2 2479.95 28.92
0 8 -2 2364.29 27.23
0 -8 -2 2496.35 20.46
0 8 2 2442.75 28.91
0 -8 2 2471.10 18.72
0 8 -3 1942.03 26.30
0 -8 -3 1954.56 15.50
0 -8 3 1954.38 19.00
0 -8 -3 1944.48 27.67
0 8 3 1940.09 27.88
0 -8 3 1934.29 27.51
0 8 -4 867.45 19.36
0 -8 -4 905.39 21.06
0 8 4 877.32 20.59
0 -8 4 909.03 20.11
0 -8 4 906.08 15.09
0 8 5 568.45 17.99
0 -8 -5 598.68 19.03
0 -8 5 583.38 17.39
0 -8 5 605.68 14.25
0 -8 5 586.88 17.46
0 -8 6 656.48 19.21
0 -8 -6 682.43 21.57
0 -8 6 646.08 19.66
0 -8 6 666.84 16.62
0 8 6 684.34 21.09
0 -8 -7 871.07 25.83
0 -8 7 847.66 20.60
0 -8 7 858.22 23.89
0 -8 7 814.80 22.18
0 8 7 873.03 25.26
0 8 -8 68.57 8.51
0 -8 -8 69.95 11.44
0 -8 8 79.96 9.04
0 8 8 58.83 10.11
0 -8 8 48.67 9.39
0 -8 9 48.58 8.64
0 8 9 38.85 9.73
0 8 -9 56.93 8.65
0 -8 9 47.23 9.91
0 -8 -9 46.26 10.75
0 -8 10 43.27 8.71
0 8 -10 45.08 8.71
0 -8 -10 40.63 10.90
0 -8 10 46.28 10.56
0 8 10 51.73 11.44
0 -8 11 129.67 14.21
0 -8 -11 130.75 16.21
0 8 -11 133.22 12.62
0 8 11 132.12 15.46
0 -8 11 129.03 12.11
0 -8 12 12.46 10.74
0 8 12 17.06 11.21
0 -8 12 -0.59 8.07
0 -8 -12 24.06 12.75
0 8 -12 15.80 9.17
0 -8 13 10.41 8.65
0 8 13 11.51 11.63
0 -8 13 1.10 11.00
0 8 -13 4.77 8.86
0 -8 -13 -7.65 12.68
0 -8 14 0.23 12.84
0 8 14 12.90 13.11
0 8 -14 19.04 10.69
0 -8 -14 22.58 13.43
0 -8 15 -15.56 14.32
0 8 15 0.61 11.91
0 8 -15 -5.24 10.97
0 -8 -16 14.54 13.48
0 8 16 -4.53 14.40
0 -8 16 8.23 15.13
0 -8 -17 -9.15 16.97
0 -8 17 -23.15 17.62
0 8 17 -4.44 15.07
0 -10 0 21.33 5.21
0 -10 0 21.67 4.10
0 10 0 25.24 6.06
0 10 1 364.14 12.65
0 -10 -1 369.43 10.93
0 -10 1 383.16 12.62
0 -10 1 359.96 8.54
0 10 -1 412.61 12.69
0 -10 -1 357.41 10.61
0 -10 -2 337.21 11.89
0 10 2 348.52 12.95
0 -10 2 352.53 12.93
0 10 -2 352.99 12.49
0 -10 -2 357.07 9.62
0 -10 2 352.81 8.07
0 -10 -3 35.89 3.91
0 10 -3 33.39 6.21
0 -10 -3 43.38 6.97
0 -10 3 35.23 6.78
0 10 3 30.12 6.88
0 -10 3 37.03 4.04
0 10 -4 -1.92 5.38
0 -10 -4 -0.65 2.22
0 -10 4 1.16 3.36
0 10 4 -3.01 6.51
0 -10 -4 4.62 6.44
0 -10 4 1.73 6.25
0 -10 -5 116.37 10.73
0 10 -5 104.14 9.27
0 -10 5 106.30 6.84
0 10 5 96.48 9.71
0 -10 5 89.29 9.15
0 -10 6 191.71 12.36
0 -10 -6 185.54 13.23
0 10 6 181.31 12.47
0 10 -6 183.61 11.88
0 -10 6 177.36 9.01
0 -10 7 75.97 10.27
0 -10 7 72.57 9.14
0 10 7 66.25 10.60
0 -10 7 47.11 7.74
0 -10 -7 89.57 11.59
0 -10 8 -2.41 7.50
0 10 8 4.78 8.27
0 -10 8 7.89 7.45
0 -10 -8 8.59 9.26
0 10 9 30.30 9.64
0 10 -9 19.36 6.59
0 -10 -9 11.89 9.51
0 -10 9 34.85 9.19
0 -10 9 28.20 8.23
0 -10 10 18.28 8.26
0 -10 10 29.89 10.01
0 10 10 17.40 10.88
0 10 -10 26.88 7.94
0 -10 -10 23.58 10.21
0 -10 11 32.28 9.98
0 10 11 33.90 11.97
0 10 -11 30.99 8.78
0 -10 -11 31.89 11.80
0 -10 11 13.82 8.30
0 10 12 31.77 12.68
0 10 -12 8.66 8.23
0 -10 12 2.89 8.50
0 -10 -12 9.15 11.48
0 -10 12 16.27 10.60
0 10 -13 2.58 8.93
0 10 13 -6.84 11.58
0 -10 13 -17.60 12.27
0 -10 13 -5.53 9.49
0 -10 -13 -1.18 13.75
0 10 -14 -9.40 10.03
0 -10 14 -13.68 13.18
0 10 14 -15.99 12.66
0 -10 -14 -20.97 16.03
0 -10 -15 13.30 13.31
0 -10 15 33.39 15.59
0 -10 16 9.05 12.04
0 10 16 31.48 16.13
0 -10 -16 -2.97 16.66
0 -10 -17 -27.65 18.03
0 10 17 6.97 14.55
0 12 0 102.82 8.32
0 -12 0 109.98 8.20
0 -12 0 95.06 6.53
0 -12 -1 1785.58 24.33
0 -12 -1 1831.57 24.84
0 12 1 1806.18 28.47
0 -12 1 1755.49 27.73
0 -12 1 1770.36 19.89
0 12 -1 1770.95 27.88
0 -12 -2 9887.79 62.18
0 12 -2 9955.18 66.01
0 -12 2 9957.59 67.77
0 12 2 9999.00 68.30
0 -12 3 790.12 13.09
0 -12 -3 797.60 14.48
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10 6 1 17.45 13.68
-10 -6 -1 25.13 13.97
10 -6 1 -11.54 12.95
-10 6 -1 11.87 10.45
-10 -6 -2 62.79 16.52
10 6 2 43.28 13.79
10 -6 2 44.29 13.87
-10 6 -2 44.96 13.12
-10 -6 -3 -10.35 14.53
10 6 3 19.37 12.69
10 -6 3 26.08 15.05
-10 6 -3 -4.26 11.63
-10 -6 -4 -1.11 14.67
-10 6 -4 20.49 12.27
10 -6 4 -3.27 13.43
-10 -6 -5 11.33 14.38
10 -6 5 5.80 12.74
-10 -6 -6 16.01 14.54
-10 8 16 17.30 16.98
-10 -8 16 22.82 19.02
-10 -8 15 15.17 17.26
-10 8 15 13.09 14.41
-10 -8 14 -5.23 16.32
10 8 -14 17.13 16.81
-10 8 14 0.52 16.39
-10 -8 13 -9.53 15.97
-10 8 13 -18.83 17.08
10 -8 -13 -4.81 14.24
10 8 -12 22.41 17.05
10 -8 -12 0.42 13.29
-10 8 12 1.93 15.55
-10 -8 12 7.25 17.36
10 -8 -11 -1.51 13.02
-10 8 11 -15.61 14.04
-10 -8 11 9.94 14.88
10 8 -10 22.80 14.60
-10 8 10 9.63 13.55
10 -8 -10 -31.47 13.96
-10 -8 10 12.93 13.73
-10 8 9 19.14 13.65
10 8 -9 -4.39 12.38
10 -8 -9 1.64 12.75
-10 -8 9 1.05 13.71
-10 8 8 3.42 11.76
10 8 -8 -5.89 13.38
-10 -8 8 -5.49 13.51
10 -8 -8 20.12 13.39
-10 -8 7 10.96 13.99
10 8 -7 13.56 13.21
10 -8 -7 11.94 13.21
-10 8 7 4.16 11.12
-10 -8 6 -11.36 13.20
10 8 -6 -7.01 12.99
10 -8 -6 -10.99 13.69
-10 8 6 10.26 10.44
-10 -8 5 -10.83 12.41
10 8 -5 -7.52 13.65
10 -8 -5 -22.51 14.15
-10 8 5 7.22 10.59
10 8 -4 9.98 12.82
10 -8 -4 -16.41 13.33
-10 8 4 6.75 9.80
-10 -8 4 20.67 12.59
10 8 -3 27.37 13.29
-10 8 3 11.46 10.09
10 -8 -3 12.85 12.49
-10 -8 3 19.30 13.04
-10 8 2 13.89 9.68
10 8 -2 22.34 12.43
10 -8 -2 18.66 13.68
-10 -8 2 8.77 12.72
-10 8 1 -9.55 10.42
10 8 -1 13.19 12.92
10 -8 -1 -11.01 12.04
-10 -8 1 1.89 11.51
10 8 0 1.99 12.11
10 -8 0 7.29 12.91
-10 -8 0 -21.10 14.65
10 8 1 5.06 11.20
-10 -8 -1 14.32 12.53
10 -8 1 -3.93 13.09
-10 8 -1 14.38 10.28
-10 -8 -2 2.91 11.86
10 8 2 -2.11 10.67
10 -8 2 -7.76 13.37
-10 8 -2 14.48 11.03
-10 -8 -3 5.15 13.62
10 8 3 -7.47 11.99
-10 8 -3 16.42 13.27
10 -8 3 -1.71 12.47
-10 -8 -4 -6.96 14.96
-10 8 -4 5.12 11.94
10 -8 4 -36.84 16.18
-10 -8 -5 8.51 14.74
-10 8 -5 20.41 13.03
10 -8 5 -4.59 13.25
-10 -8 -6 11.14 13.53
-10 10 15 -4.41 18.43
-10 -10 15 -26.53 19.01
-10 -10 14 -36.70 19.83
10 10 -14 -35.71 18.91
-10 10 14 -4.88 16.22
-10 -10 13 -12.71 15.08
10 10 -13 -22.84 15.62
-10 10 13 18.47 13.84
-10 10 12 -10.55 15.45
10 10 -12 -7.44 14.16
10 -10 -12 11.45 14.18
-10 -10 12 -2.89 15.19
10 10 -11 -15.40 15.89
10 -10 -11 2.18 13.89
-10 -10 11 22.12 17.24
-10 10 11 1.81 13.58
10 10 -10 0.09 12.87
10 -10 -10 14.15 12.56
-10 -10 10 -19.84 16.58
-10 10 10 -6.28 13.28
10 10 -9 1.17 13.88
-10 10 9 -0.61 11.42
-10 -10 9 -4.49 13.23
10 -10 -9 17.48 13.78
-10 10 8 65.22 13.64
-10 -10 8 60.22 15.39
10 10 -8 44.06 14.17
10 -10 -8 61.69 15.72
-10 10 7 43.01 13.02
-10 -10 7 36.51 14.62
10 10 -7 17.49 13.90
10 -10 -7 32.29 13.33
-10 -10 6 26.32 14.29
10 10 -6 3.66 13.99
10 -10 -6 31.95 12.85
-10 10 6 17.99 11.46
10 10 -5 28.18 12.99
10 -10 -5 23.55 13.31
-10 10 5 51.81 12.23
-10 -10 5 52.56 14.90
10 -10 -4 128.82 19.08
10 10 -4 107.60 16.69
-10 10 4 96.63 13.30
-10 -10 4 112.45 17.62
10 10 -3 109.48 17.18
-10 10 3 105.85 13.84
10 -10 -3 116.26 18.14
-10 -10 3 89.89 16.51
10 10 -2 3.07 12.14
-10 10 2 12.73 10.34
10 -10 -2 34.77 14.97
-10 -10 2 5.62 11.81
10 10 -1 27.59 13.69
10 -10 -1 27.72 13.24
-10 -10 1 9.52 13.32
10 10 0 62.49 14.36
-10 -10 0 31.73 15.05
10 -10 0 50.53 15.07
-10 10 0 66.02 13.39
10 10 1 37.16 13.85
-10 -10 -1 14.40 12.90
10 -10 1 22.62 13.66
-10 10 -1 6.57 11.46
-10 -10 -2 -16.17 13.96
10 10 2 3.57 12.36
10 -10 2 -25.52 15.16
-10 10 -2 16.57 11.66
-10 -10 -3 18.07 15.33
-10 10 -3 23.79 12.40
10 -10 3 3.98 14.30
-10 -10 -4 5.96 14.20
-10 10 -4 7.89 12.90
10 -10 4 28.43 14.34
-10 -10 -5 -9.64 13.64
-10 10 -5 -20.78 15.17
10 -10 5 -18.81 16.72
-10 -10 -6 9.80 16.11
-10 -12 15 24.97 17.66
-10 12 15 10.33 18.08
-10 -12 14 14.07 18.25
-10 12 14 19.95 16.92
10 12 -14 0.65 16.17
10 12 -13 2.85 14.94
-10 12 13 -13.58 15.08
-10 -12 13 -4.45 14.52
10 12 -12 -24.83 15.79
-10 12 12 2.39 13.95
10 -12 -12 4.20 13.44
-10 -12 12 -11.84 13.93
-10 12 11 -1.55 14.18
10 12 -11 17.72 16.05
10 -12 -11 2.08 15.17
-10 -12 11 -7.93 15.36
10 12 -10 -0.29 14.93
10 -12 -10 13.10 12.80
-10 -12 10 13.30 15.77
-10 12 10 13.00 12.65
10 12 -9 16.87 15.22
-10 -12 9 30.84 16.12
10 -12 -9 18.22 13.39
-10 12 9 6.78 11.30
-10 -12 8 19.89 14.35
10 12 -8 10.15 14.54
-10 12 8 10.14 11.60
10 -12 -8 11.83 13.69
-10 -12 7 -8.67 12.75
-10 12 7 7.87 10.99
10 12 -7 21.37 15.42
10 -12 -7 -3.85 12.79
-10 -12 6 15.20 14.07
-10 12 6 24.63 11.58
10 12 -6 -5.48 12.08
10 -12 -6 28.93 14.09
-10 12 5 29.95 11.20
10 12 -5 12.08 12.60
10 -12 -5 5.03 12.23
-10 -12 5 18.77 14.48
10 12 -4 38.77 13.67
10 -12 -4 26.00 12.50
-10 -12 4 40.87 13.90
-10 12 4 45.01 11.74
10 12 -3 -2.72 12.67
10 -12 -3 3.36 12.59
-10 -12 3 28.19 14.71
10 12 -2 12.39 12.04
10 -12 -2 1.10 12.31
-10 -12 2 4.40 11.77
10 12 -1 20.89 12.38
10 -12 -1 26.14 14.77
-10 -12 1 30.89 13.22
-10 12 1 27.14 11.40
10 12 0 65.97 14.95
-10 -12 0 41.13 14.43
10 -12 0 34.70 14.73
-10 12 0 52.38 12.06
10 12 1 14.57 12.09
-10 -12 -1 3.43 12.88
10 -12 1 41.84 17.22
-10 12 -1 8.32 11.00
-10 -12 -2 12.24 15.29
10 12 2 -5.27 12.05
10 -12 2 53.70 16.68
-10 12 -2 40.82 13.86
-10 -12 -3 -24.04 15.51
-10 12 -3 3.62 12.33
10 -12 3 20.06 14.95
-10 -12 -4 90.78 20.24
-10 12 -4 51.59 15.34
10 -12 4 71.83 17.68
-10 -12 -5 3.41 16.44
10 -12 5 -12.44 16.82
-10 -12 -6 -33.70 16.14
-10 14 14 -1.47 13.92
-10 -14 14 4.90 18.26
10 14 -14 28.27 19.58
-10 14 13 1.27 15.96
10 14 -13 -11.67 15.31
-10 -14 13 16.90 14.16
10 14 -12 8.45 14.92
-10 -14 12 -7.02 14.80
-10 14 12 -0.18 13.78
10 14 -11 25.67 17.55
10 -14 -11 10.72 14.20
-10 -14 11 25.21 17.60
-10 14 10 -20.46 13.88
10 14 -10 -4.16 15.10
-10 -14 10 15.49 16.74
10 -14 -10 0.92 14.39
10 14 -9 6.05 15.97
-10 -14 9 23.40 15.89
10 -14 -9 8.32 13.44
-10 14 9 5.13 11.31
-10 -14 8 73.89 16.85
10 14 -8 99.42 19.21
10 -14 -8 43.29 13.76
-10 14 8 78.22 15.41
-10 -14 7 23.02 14.43
10 14 -7 11.89 15.69
-10 14 7 6.91 10.29
10 -14 -7 38.94 14.75
-10 -14 6 2.19 14.83
10 14 -6 3.98 12.97
-10 14 6 17.10 10.92
10 -14 -6 47.45 16.04
10 14 -5 14.42 13.20
10 -14 -5 -26.61 15.60
-10 -14 5 -4.79 14.24
10 14 -4 141.80 19.04
10 -14 -4 133.16 18.33
-10 -14 4 120.34 18.49
10 14 -3 -2.28 12.59
10 -14 -3 -21.26 13.80
-10 -14 3 22.00 15.39
10 14 -2 -0.40 13.57
10 -14 -2 14.01 14.06
-10 -14 2 7.91 14.02
-10 14 2 21.77 11.00
10 14 -1 21.98 12.73
-10 -14 1 -9.15 13.87
10 -14 -1 4.00 14.55
-10 14 1 -20.17 12.05
10 14 0 47.62 13.83
-10 -14 0 49.74 16.98
10 -14 0 65.32 18.03
-10 14 0 49.42 12.42
10 14 1 -8.93 12.36
-10 -14 -1 26.71 16.61
10 -14 1 7.25 14.11
-10 14 -1 2.45 11.91
-10 -14 -2 -6.91 15.63
-10 14 -2 17.78 12.84
10 -14 2 21.45 15.48
-10 -14 -3 8.52 14.81
-10 14 -3 26.90 14.94
10 -14 3 21.53 15.09
-10 -14 -4 -4.15 13.34
-10 14 -4 -1.53 12.77
10 -14 4 14.80 16.79
-10 -14 -5 18.53 15.98
10 -14 5 -10.64 15.73
-10 -14 -6 -10.11 16.82
-10 -16 14 -9.08 16.50
10 16 -14 -23.59 19.21
10 16 -13 -7.07 19.05
-10 -16 13 25.81 18.35
10 16 -12 35.63 18.39
-10 16 12 10.69 15.08
-10 -16 12 1.90 17.97
-10 16 11 17.80 13.92
10 16 -11 26.50 20.39
10 -16 -11 20.41 14.44
-10 -16 11 5.42 16.98
10 16 -10 15.21 14.75
-10 -16 10 -30.36 17.50
10 -16 -10 7.20 15.44
-10 16 10 1.61 11.57
10 16 -9 -13.40 15.38
-10 16 9 4.29 12.42
-10 -16 9 -7.24 13.56
10 -16 -9 12.85 12.71
-10 16 8 22.31 12.24
-10 -16 8 32.31 15.71
10 16 -8 28.14 17.50
10 -16 -8 -14.07 15.39
-10 -16 7 11.18 16.18
10 16 -7 9.36 15.12
10 -16 -7 5.05 14.48
-10 -16 6 -7.79 14.42
10 16 -6 -6.93 13.24
10 -16 -6 -10.66 14.72
10 16 -5 -7.54 13.17
10 -16 -5 7.05 13.41
-10 -16 5 19.41 14.05
10 -16 -4 6.97 15.13
-10 -16 4 -3.00 14.41
10 16 -3 -3.94 12.62
10 -16 -3 -24.98 17.13
-10 -16 3 21.97 13.99
10 16 -2 1.97 13.13
10 -16 -2 -10.48 13.76
-10 -16 2 -19.20 14.89
-10 16 2 15.52 11.64
10 16 -1 1.83 13.27
-10 -16 1 23.69 15.96
10 -16 -1 13.65 15.47
-10 16 1 8.79 11.81
10 16 0 39.13 13.86
-10 -16 0 83.63 17.49
10 -16 0 82.17 19.28
-10 16 0 56.31 14.24
-10 -16 -1 -6.61 14.86
10 -16 1 -1.71 14.32
-10 16 -1 22.34 12.82
-10 -16 -2 10.17 13.42
-10 16 -2 0.58 13.87
10 -16 2 -8.51 15.32
-10 -16 -3 13.69 15.98
-10 16 -3 8.00 13.32
10 -16 3 3.05 14.28
10 -16 4 115.19 20.09
-10 -16 -4 149.92 23.53
-10 16 -4 92.45 19.28
-10 -16 -5 2.62 14.56
10 -16 5 -10.49 15.16
-10 -16 -6 8.83 19.65
10 18 -14 3.95 16.82
10 18 -13 3.48 15.82
-10 -18 13 -9.68 18.51
10 18 -12 108.59 20.47
-10 -18 12 100.72 19.41
10 18 -11 9.24 14.65
-10 -18 11 25.85 14.91
10 18 -10 -12.00 17.21
-10 -18 10 -9.31 14.55
10 -18 -10 36.54 16.95
10 18 -9 16.76 14.76
-10 -18 9 -5.27 16.19
10 -18 -9 41.54 15.92
10 18 -8 198.35 22.73
-10 -18 8 191.96 24.00
10 -18 -8 170.77 20.80
-10 -18 7 43.05 17.00
10 18 -7 28.57 14.87
10 -18 -7 38.38 14.75
10 18 -6 -8.56 15.62
10 -18 -6 4.62 13.03
-10 -18 6 5.81 12.60
10 18 -5 21.44 14.06
10 -18 -5 29.54 16.68
-10 -18 5 3.28 16.06
10 18 -4 188.91 22.30
10 -18 -4 170.35 20.62
-10 -18 4 159.01 20.68
10 18 -3 -20.44 15.30
10 -18 -3 4.81 14.77
-10 -18 3 15.48 15.43
10 18 -2 -20.15 14.35
10 -18 -2 16.94 14.81
-10 -18 2 -3.80 15.55
-10 18 2 32.74 12.87
10 18 -1 42.13 14.53
-10 -18 1 40.40 17.69
10 -18 -1 55.71 16.62
-10 18 1 30.91 13.36
10 18 0 50.90 15.46
-10 -18 0 61.08 18.21
10 -18 0 60.08 17.47
-10 18 0 54.14 15.73
-10 -18 -1 -9.89 14.46
10 -18 1 6.79 16.81
-10 18 -1 20.66 13.67
-10 -18 -2 -19.87 16.40
-10 18 -2 11.31 12.25
10 -18 2 -16.83 15.97
-10 -18 -3 11.50 17.43
-10 18 -3 9.32 14.49
10 -18 3 27.35 17.53
-10 -18 -4 14.52 17.31
10 -18 4 -11.00 17.93
-10 -18 -5 33.52 16.81
10 -18 5 21.31 17.77
-10 -18 -6 -8.01 18.76
10 20 -13 6.86 20.43
10 20 -12 18.64 19.16
-10 -20 12 20.16 18.11
10 20 -11 -13.05 17.81
-10 -20 11 25.83 18.62
10 20 -10 -2.40 15.42
-10 -20 10 21.33 17.82
10 20 -9 -12.59 16.75
-10 -20 9 2.05 15.20
10 -20 -9 8.71 15.47
-10 -20 8 -4.23 13.06
10 20 -8 -33.14 17.07
10 -20 -8 -0.46 13.31
-10 -20 7 -3.45 16.34
10 20 -7 10.88 16.09
10 -20 -7 18.98 15.29
10 20 -6 -2.73 13.11
10 -20 -6 3.34 14.75
-10 -20 6 -9.32 15.01
10 -20 -5 19.48 14.76
-10 -20 5 38.14 15.01
10 20 -4 27.38 15.57
10 -20 -4 6.53 13.71
-10 -20 4 2.16 15.08
10 20 -3 -15.03 14.85
10 -20 -3 12.50 15.44
-10 -20 3 17.69 16.66
10 20 -2 -7.11 14.36
-10 -20 2 10.30 15.63
10 -20 -2 -3.80 16.57
-10 20 2 32.81 13.13
10 20 -1 33.29 16.14
-10 -20 1 -3.22 16.33
10 -20 -1 17.90 14.63
-10 20 1 -16.31 12.50
-10 -20 0 0.61 16.83
10 -20 0 19.09 15.70
-10 20 0 -12.76 15.59
-10 -20 -1 -5.31 14.92
-10 20 -1 14.65 13.65
10 -20 1 11.55 16.44
-10 -20 -2 19.64 17.08
-10 20 -2 4.26 14.94
-10 -20 -3 -1.55 16.73
10 -20 3 -1.40 14.59
-10 -20 -4 12.49 16.87
10 -20 4 8.71 17.55
-10 -20 -5 4.38 18.75
10 22 -13 70.44 24.17
10 22 -12 108.55 24.01
10 22 -11 110.60 24.59
-10 -22 11 118.82 21.82
10 22 -10 32.76 16.77
-10 -22 10 48.36 18.73
10 22 -9 31.52 19.46
-10 -22 9 14.66 17.51
10 -22 -9 24.98 14.81
-10 -22 8 52.30 18.37
10 22 -8 51.13 18.43
10 -22 -8 41.57 17.31
-10 -22 7 50.09 16.88
10 22 -7 49.19 19.86
10 -22 -7 34.51 15.35
10 22 -6 37.29 18.30
10 -22 -6 20.52 15.09
10 22 -5 7.07 15.45
10 -22 -5 16.16 16.13
-10 -22 5 19.79 14.54
10 22 -4 12.31 13.99
10 -22 -4 55.91 17.56
-10 -22 4 44.78 18.06
10 22 -3 11.05 14.77
10 -22 -3 -17.64 15.73
-10 -22 3 4.19 16.22
10 22 -2 14.90 13.30
-10 -22 2 5.26 15.94
10 -22 -2 26.98 17.53
-10 -22 1 -5.88 17.99
10 -22 -1 -28.20 16.59
-10 22 1 4.82 13.07
-10 -22 0 5.01 16.73
10 -22 0 -3.76 14.97
-10 22 0 -7.56 14.66
-10 -22 -1 12.38 16.97
10 -22 1 11.25 15.56
-10 -22 -2 9.73 15.60
10 -22 2 -9.68 17.01
-10 -22 -3 32.49 16.56
10 -22 3 11.70 19.52
-10 -22 -4 56.78 20.82
10 -22 4 -12.08 18.14
-10 -22 -5 -1.36 20.35
10 24 -12 28.51 22.40
10 24 -11 36.99 22.07
10 24 -10 9.92 15.98
-10 -24 10 25.33 17.66
10 24 -9 -7.09 18.63
-10 -24 9 -35.95 19.30
-10 -24 8 -6.12 17.41
10 24 -8 4.65 15.39
10 -24 -8 -19.59 16.50
-10 -24 7 23.16 14.89
10 24 -7 3.21 14.92
10 -24 -7 10.93 15.49
10 24 -6 -9.58 16.22
10 -24 -6 -25.80 17.90
-10 -24 6 -7.62 16.34
10 24 -5 5.59 13.56
10 -24 -5 2.22 16.70
-10 -24 5 -10.06 14.44
10 24 -4 6.43 13.30
10 -24 -4 10.71 17.50
10 24 -3 34.40 14.94
10 -24 -3 5.89 14.47
-10 -24 3 43.72 19.00
-10 -24 2 23.94 18.05
10 -24 -2 3.56 17.35
-10 -24 1 -19.29 19.73
10 -24 -1 -24.33 16.94
-10 -24 0 3.11 14.92
10 -24 0 22.93 17.53
-10 -24 -1 42.65 20.39
10 -24 1 29.42 19.94
-10 -24 -2 -2.21 19.34
10 -24 2 89.35 23.13
-10 -24 -3 -42.72 21.95
10 -24 3 12.09 17.14
-10 -24 -4 56.19 24.23
10 26 -11 30.60 22.35
10 26 -10 54.66 18.29
10 26 -9 35.04 22.59
-10 -26 8 20.70 17.50
10 26 -8 23.53 17.98
-10 -26 7 13.93 13.95
10 26 -7 8.93 17.68
10 -26 -7 42.07 18.16
10 26 -6 75.44 19.64
10 -26 -6 56.13 17.25
-10 -26 6 69.95 20.36
10 26 -5 45.89 16.89
10 -26 -5 17.80 17.05
-10 -26 5 18.80 15.71
10 26 -4 30.91 15.82
10 -26 -4 6.99 17.67
-10 -26 4 20.59 17.35
10 -26 -3 62.97 18.84
-10 -26 3 21.22 17.94
-10 -26 2 31.30 19.28
10 -26 -2 54.06 20.88
-10 -26 1 -4.54 15.38
10 -26 -1 12.82 16.88
-10 -26 0 24.84 19.78
10 -26 0 -15.26 19.18
-10 -26 -1 39.05 16.72
10 -26 1 -8.20 17.89
-10 -26 -2 10.41 16.77
10 -26 2 16.88 18.14
-10 -26 -3 0.25 16.84
10 28 -8 30.07 21.32
10 28 -7 59.46 21.85
-10 -28 6 21.55 18.11
10 -28 -5 -26.11 16.92
-10 -28 5 9.91 18.20
10 -28 -4 28.95 16.77
-10 -28 4 -13.14 17.12
10 -28 -3 12.77 16.94
-10 -28 3 16.42 16.63
-10 -28 2 42.08 17.68
10 -28 -2 16.35 17.51
-10 -28 1 26.56 20.80
10 -28 -1 46.67 21.52
-10 -28 0 -21.72 17.83
10 -28 0 -0.96 17.92
-10 -28 -1 -30.34 21.26
10 -28 1 2.56 17.42
10 -30 -2 58.22 19.87
-11 -1 15 -4.11 16.10
-11 1 15 -24.16 18.59
-11 -1 14 -4.91 16.58
-11 1 14 45.48 21.47
-11 -1 13 19.92 18.22
-11 1 13 15.27 18.58
11 1 -13 0.10 16.24
11 -1 -13 13.82 15.93
-11 -1 12 9.14 15.88
-11 1 12 8.91 15.84
11 1 -12 26.25 16.59
11 -1 -12 17.70 17.20
-11 1 11 65.47 16.46
11 1 -11 113.21 19.26
11 -1 -11 58.88 17.05
-11 -1 11 55.20 16.35
11 1 -10 -14.05 15.39
11 -1 -10 -1.86 14.72
-11 -1 10 1.21 15.41
-11 1 10 10.69 13.63
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-12 -2 14 -33.78 19.33
-12 -2 13 -15.30 17.24
-12 2 13 9.72 17.59
12 2 -13 -13.40 17.60
-12 -2 12 -14.12 14.80
-12 2 12 -18.01 17.26
12 2 -12 27.06 18.28
12 -2 -12 -10.80 16.79
-12 2 11 32.69 17.86
12 2 -11 26.70 15.81
12 -2 -11 -28.22 18.33
-12 -2 11 5.58 16.07
12 2 -10 -4.21 17.72
12 -2 -10 13.14 14.41
-12 -2 10 26.27 17.73
-12 2 10 -12.04 16.12
12 2 -9 26.80 18.50
12 -2 -9 14.27 15.95
-12 -2 9 22.26 16.57
-12 2 9 3.46 15.23
12 2 -8 129.76 23.02
12 -2 -8 140.81 21.43
-12 -2 8 107.75 20.05
12 2 -7 19.68 15.40
-12 -2 7 15.62 14.79
12 -2 -7 -6.21 14.37
-12 2 7 15.38 15.02
-12 -2 6 -9.08 13.74
12 2 -6 -6.63 16.02
12 -2 -6 23.34 16.49
-12 2 6 10.49 15.35
-12 -2 5 14.23 13.18
-12 2 5 -16.46 14.75
12 2 -5 -13.00 14.53
12 -2 -5 3.18 14.73
-12 -2 4 140.63 19.62
12 2 -4 111.73 19.43
-12 2 4 73.15 16.52
12 -2 -4 105.03 18.24
-12 -2 3 6.13 12.51
-12 2 3 18.19 14.96
12 2 -3 -16.52 16.63
12 -2 -3 -16.39 16.62
-12 2 2 7.85 13.16
12 2 -2 -8.58 15.19
12 -2 -2 -18.64 16.98
-12 -2 2 -14.19 13.23
12 2 -1 28.38 15.87
12 -2 -1 25.34 15.72
-12 -2 1 17.05 14.57
12 2 0 9.34 14.57
12 -2 0 33.73 14.86
-12 -2 0 -16.93 15.35
12 2 1 59.53 19.63
12 -2 1 9.23 15.18
-12 -4 14 36.75 21.02
-12 -4 13 18.93 19.96
12 4 -13 18.29 17.82
-12 4 13 13.10 16.97
-12 -4 12 -6.34 17.66
-12 4 12 5.03 14.42
12 4 -12 10.46 14.70
12 -4 -12 17.67 16.88
-12 4 11 26.15 15.15
12 4 -11 36.96 19.49
12 -4 -11 13.25 15.15
-12 -4 11 23.13 16.60
-12 4 10 -5.91 14.25
12 4 -10 14.44 15.45
12 -4 -10 -12.77 17.30
-12 -4 10 8.83 14.60
12 4 -9 15.07 14.65
12 -4 -9 33.15 16.59
-12 -4 9 16.65 15.98
-12 4 9 35.61 14.87
12 4 -8 50.60 17.42
12 -4 -8 23.64 18.58
-12 -4 8 48.00 17.99
-12 4 8 14.04 13.49
-12 -4 7 51.05 18.13
12 4 -7 21.53 16.78
12 -4 -7 29.79 16.59
-12 4 7 -1.06 11.85
-12 -4 6 1.43 15.01
12 4 -6 42.93 16.56
12 -4 -6 33.53 17.04
-12 4 6 0.34 11.96
-12 -4 5 33.02 15.25
12 4 -5 19.96 16.76
-12 4 5 3.60 12.46
12 -4 -5 33.92 15.72
-12 -4 4 42.35 14.79
-12 4 4 56.12 15.24
12 4 -4 55.04 17.31
12 -4 -4 82.09 18.86
-12 -4 3 17.92 13.80
-12 4 3 -0.16 11.94
12 4 -3 36.54 15.88
12 -4 -3 10.41 14.81
12 -4 -2 -0.69 14.65
-12 -4 2 -1.74 13.63
12 4 -1 -15.02 14.92
12 -4 -1 31.06 18.19
-12 -4 1 14.29 14.58
12 4 0 48.09 15.43
12 -4 0 59.07 18.70
-12 -4 0 70.29 16.47
12 -4 1 35.89 17.03
-12 -6 14 9.68 20.54
-12 -6 13 13.65 16.65
12 6 -13 41.41 21.92
12 6 -12 23.91 18.87
12 -6 -12 -8.47 18.93
-12 6 12 36.01 17.71
-12 -6 12 31.19 17.27
-12 6 11 40.46 19.52
12 6 -11 -7.06 15.01
12 -6 -11 37.95 16.19
-12 -6 11 43.90 20.31
-12 6 10 32.34 18.37
12 6 -10 26.83 18.15
12 -6 -10 -13.30 18.36
-12 -6 10 1.29 17.25
-12 6 9 67.97 18.20
12 6 -9 54.21 20.53
12 -6 -9 10.58 17.41
-12 -6 9 62.93 17.88
12 6 -8 25.13 18.16
-12 -6 8 23.30 13.92
12 -6 -8 55.01 18.40
-12 6 8 63.69 17.00
-12 -6 7 23.96 15.92
12 6 -7 -5.11 14.52
12 -6 -7 23.87 17.20
-12 6 7 20.27 14.01
-12 -6 6 20.70 16.93
12 6 -6 44.45 17.37
12 -6 -6 0.40 13.86
-12 6 6 49.15 14.50
-12 -6 5 110.12 20.16
12 6 -5 86.38 19.82
12 -6 -5 75.86 18.34
-12 6 5 85.98 16.27
-12 -6 4 95.13 18.82
12 6 -4 104.41 21.13
12 -6 -4 129.32 21.64
12 6 -3 69.88 19.02
12 -6 -3 44.12 18.57
-12 -6 3 3.03 15.85
12 6 -2 8.77 13.08
12 -6 -2 28.38 16.48
-12 -6 2 44.74 17.64
12 6 -1 39.79 15.28
12 -6 -1 88.10 19.32
-12 -6 1 56.87 16.12
12 6 0 154.42 21.15
12 -6 0 155.68 22.52
-12 -6 0 126.32 21.69
12 -6 1 16.55 17.40
-12 -6 -1 14.21 13.80
-12 -8 13 29.56 18.75
12 8 -13 21.34 19.02
12 8 -12 -27.46 18.11
-12 -8 12 5.35 19.45
12 8 -11 -1.12 15.85
12 -8 -11 -10.52 14.98
-12 -8 11 1.13 16.77
-12 8 10 32.10 16.23
12 8 -10 4.73 18.41
12 -8 -10 25.86 17.67
-12 -8 10 -2.19 14.32
-12 8 9 -19.66 15.15
12 8 -9 -5.92 17.28
12 -8 -9 -10.51 18.01
-12 -8 9 22.98 16.38
-12 8 8 -14.52 14.50
12 8 -8 -39.32 17.94
-12 -8 8 -19.26 17.35
-12 -8 7 22.59 16.53
12 8 -7 13.60 16.87
12 -8 -7 0.20 16.37
-12 -8 6 28.24 15.26
12 8 -6 -0.82 15.84
12 -8 -6 4.14 14.38
-12 -8 5 45.96 15.07
12 8 -5 50.38 16.58
12 -8 -5 23.70 17.47
-12 -8 4 -0.68 13.62
12 8 -4 -4.76 13.65
12 -8 -4 -3.54 15.22
12 8 -3 7.22 15.79
12 -8 -3 22.11 16.68
-12 -8 3 -15.29 15.12
12 8 -2 -10.09 14.14
-12 -8 2 8.32 14.82
12 8 -1 20.29 15.07
12 -8 -1 35.81 17.07
-12 -8 1 55.27 19.40
12 -8 0 -2.96 14.82
-12 -8 0 -5.04 15.07
12 -8 1 -24.43 17.12
-12 -8 -1 -9.12 15.26
-12 -10 13 32.14 20.52
12 10 -12 -3.90 19.29
-12 -10 12 0.83 18.81
12 10 -11 63.92 21.06
12 -10 -11 46.55 17.83
-12 -10 11 49.71 17.60
-12 -10 10 116.30 23.47
12 10 -10 51.96 20.83
12 -10 -10 70.90 18.86
12 10 -9 36.53 18.44
-12 -10 9 53.38 20.60
12 -10 -9 26.70 17.42
-12 -10 8 61.65 18.36
12 10 -8 62.40 19.40
12 -10 -8 25.87 16.84
-12 -10 7 119.02 20.74
12 10 -7 92.30 20.44
12 -10 -7 88.73 20.95
-12 -10 6 181.24 22.60
12 10 -6 218.85 24.68
12 -10 -6 229.87 24.99
-12 -10 5 65.38 18.17
12 10 -5 54.72 16.56
12 -10 -5 65.57 19.80
12 10 -4 35.16 14.75
12 -10 -4 37.45 15.35
-12 -10 4 78.38 18.37
12 10 -3 83.89 19.15
12 -10 -3 118.63 20.32
-12 -10 3 120.77 20.10
12 10 -2 259.26 25.09
12 -10 -2 245.58 25.59
-12 -10 2 224.19 24.12
12 10 -1 39.48 18.00
12 -10 -1 40.05 17.94
-12 -10 1 91.32 21.29
12 -10 0 38.64 19.73
-12 -10 0 36.13 16.60
12 -10 1 32.64 18.56
-12 -10 -1 42.86 16.37
12 12 -12 5.31 19.26
-12 -12 12 -3.73 19.73
12 12 -11 44.30 18.25
-12 -12 11 17.96 16.35
12 12 -10 -31.44 20.38
12 -12 -10 7.88 15.37
-12 -12 10 -23.74 19.40
12 12 -9 6.75 18.78
-12 -12 9 8.40 17.76
12 -12 -9 -5.02 18.01
-12 -12 8 -9.09 14.83
12 12 -8 32.77 20.05
12 -12 -8 -7.22 17.66
-12 -12 7 0.65 14.73
12 12 -7 -3.75 17.27
12 -12 -7 -12.91 17.28
-12 -12 6 57.95 17.64
12 12 -6 22.59 17.29
12 -12 -6 33.80 17.49
-12 -12 5 -1.78 16.37
12 12 -5 8.57 13.40
12 -12 -5 4.02 16.15
12 12 -4 1.83 14.06
12 -12 -4 35.61 18.07
-12 -12 4 29.33 17.96
12 12 -3 3.39 16.61
12 -12 -3 44.09 20.05
-12 -12 3 6.41 14.42
12 12 -2 35.89 15.21
12 -12 -2 13.24 17.55
-12 -12 2 15.56 16.22
12 -12 -1 -4.80 16.64
-12 -12 1 -18.48 19.51
12 -12 0 31.94 17.24
-12 -12 0 1.85 16.77
-12 -12 -1 -26.70 16.35
12 -12 1 3.01 17.77
12 14 -12 4.33 18.24
-12 -14 12 -18.42 22.44
12 14 -11 38.99 19.36
-12 -14 11 -18.69 16.54
12 -14 -10 156.52 23.04
12 14 -10 129.77 23.00
-12 -14 10 137.47 22.49
12 14 -9 29.35 18.98
-12 -14 9 67.05 22.81
12 -14 -9 19.16 17.32
-12 -14 8 33.19 17.99
12 14 -8 0.56 17.90
12 -14 -8 27.42 18.61
-12 -14 7 -6.67 15.29
12 14 -7 -6.51 15.00
12 -14 -7 -10.12 19.17
-12 -14 6 228.15 25.75
12 14 -6 223.92 26.12
12 -14 -6 220.06 25.50
-12 -14 5 40.16 17.08
12 14 -5 35.61 17.38
12 -14 -5 24.14 15.49
12 14 -4 40.26 18.41
12 -14 -4 9.11 17.11
-12 -14 4 18.93 15.45
12 -14 -3 15.56 18.46
-12 -14 3 2.08 15.20
12 -14 -2 243.68 27.92
-12 -14 2 263.47 28.65
12 -14 -1 -5.24 19.41
-12 -14 1 -10.22 17.06
12 -14 0 55.21 21.32
-12 -14 0 19.13 18.08
-12 -14 -1 6.05 18.88
12 -14 1 -18.07 16.05
12 16 -11 -11.82 21.02
-12 -16 11 -11.13 19.48
12 16 -10 46.69 20.97
-12 -16 10 34.35 17.14
12 16 -9 36.78 17.41
-12 -16 9 21.24 19.59
12 -16 -9 -10.30 15.76
-12 -16 8 -34.92 20.43
12 16 -8 -33.10 17.76
12 -16 -8 20.30 18.88
-12 -16 7 8.36 17.93
12 16 -7 22.45 17.86
12 -16 -7 9.93 17.63
-12 -16 6 91.00 21.27
12 16 -6 87.99 19.39
12 -16 -6 99.50 21.83
12 16 -5 -11.99 20.20
12 -16 -5 -38.74 19.18
12 16 -4 16.27 16.90
12 -16 -4 5.50 18.79
-12 -16 4 -0.56 17.08
12 -16 -3 37.96 19.47
-12 -16 3 -10.32 18.28
12 -16 -2 44.79 17.09
-12 -16 2 80.65 20.66
12 -16 -1 32.79 18.01
-12 -16 1 16.81 18.70
12 -16 0 5.70 18.28
-12 -16 0 -0.70 15.48
-12 -16 -1 6.39 15.99
12 -16 1 -4.94 19.98
12 18 -10 101.38 23.06
-12 -18 10 113.87 25.59
12 18 -9 -22.73 20.73
-12 -18 9 -17.46 16.90
-12 -18 8 15.81 15.73
12 18 -8 29.58 21.00
12 -18 -8 21.88 16.85
-12 -18 7 19.70 17.47
12 18 -7 56.31 19.06
12 -18 -7 30.63 17.30
-12 -18 6 99.26 23.18
12 18 -6 91.18 22.60
12 -18 -6 118.33 22.92
12 18 -5 15.26 15.95
12 -18 -5 -13.74 15.64
-12 -18 5 11.03 18.01
12 -18 -4 24.15 19.95
-12 -18 4 -3.35 16.59
12 -18 -3 36.00 17.06
-12 -18 3 37.89 16.68
12 -18 -2 85.22 22.01
-12 -18 2 130.21 26.08
12 -18 -1 -1.89 18.83
-12 -18 1 -11.69 15.99
-12 -18 0 34.12 19.63
12 -18 0 -5.98 19.64
-12 -20 8 45.19 22.15
12 20 -8 2.68 19.57
-12 -20 7 31.46 20.28
12 20 -7 17.91 20.13
12 -20 -7 60.26 20.59
-12 -20 6 65.69 22.01
12 -20 -6 50.34 19.68
12 -20 -5 21.22 16.42
-12 -20 5 45.54 21.18
12 -20 -4 49.11 20.66
-12 -20 4 5.03 19.12
12 -20 -3 70.25 21.08
-12 -20 3 25.49 19.11
12 -20 -2 -8.79 21.37
-12 -20 2 46.61 19.03
12 -20 -1 18.74 19.76
-12 -20 1 -2.59 18.47
-12 -22 6 781.64 44.59
-12 -22 5 377.62 32.35
12 -22 -4 131.27 25.43
-12 -22 4 155.03 27.01
12 -22 -3 317.02 33.63
-12 -22 3 356.89 33.25
13 1 -11 44.92 21.72
13 -1 -11 12.97 15.67
13 1 -10 4.30 17.46
13 -1 -10 7.01 17.83
-13 -1 10 36.43 15.83
13 1 -9 0.69 14.20
13 -1 -9 -17.04 19.19
-13 -1 9 5.97 15.06
-13 1 9 21.90 16.36
13 1 -8 10.26 15.06
13 -1 -8 -14.73 18.58
-13 -1 8 18.44 16.58
-13 1 8 -0.52 15.75
13 1 -7 -3.23 17.63
13 -1 -7 28.05 18.57
-13 -1 7 -21.09 17.99
-13 1 7 8.39 17.00
-13 -1 6 23.40 18.51
13 1 -6 -11.50 15.67
13 -1 -6 12.67 18.13
-13 -1 5 10.28 17.54
13 1 -5 9.79 17.95
13 -1 -5 37.01 15.92
13 1 -4 16.93 18.99
13 -1 -4 -1.09 15.98
13 1 -3 -2.91 17.97
13 -1 -3 -5.76 15.51
13 1 -2 18.63 13.96
13 -1 -2 23.47 16.15
13 -1 -1 34.30 19.38
13 3 -11 31.34 18.34
-13 -3 11 12.68 17.67
13 3 -10 -7.52 17.56
13 -3 -10 22.77 18.26
-13 -3 10 -13.99 18.24
13 3 -9 43.21 20.99
13 -3 -9 -9.35 14.95
-13 -3 9 7.67 17.51
13 3 -8 0.91 16.91
13 -3 -8 28.33 16.69
13 3 -7 5.27 14.53
-13 -3 7 -7.89 18.08
13 -3 -7 2.25 17.04
-13 -3 6 9.79 18.47
13 -3 -6 40.91 18.76
-13 -3 5 41.75 19.03
13 3 -5 -10.16 17.50
13 -3 -5 -13.31 19.53
-13 -3 4 -2.04 14.51
13 3 -4 11.81 18.09
13 -3 -4 35.81 19.09
13 3 -3 29.99 20.27
13 -3 -3 -0.88 17.14
13 3 -2 -11.13 17.23
13 -3 -2 -7.04 18.72
13 -3 -1 17.36 17.48
13 5 -11 32.92 19.05
-13 -5 11 33.87 20.18
13 5 -10 26.43 20.97
13 -5 -10 12.19 16.81
-13 -5 10 -8.24 19.36
13 5 -9 64.91 21.75
13 -5 -9 60.15 20.95
-13 -5 9 94.98 22.75
13 5 -8 -9.91 19.91
13 -5 -8 13.25 17.82
-13 -5 8 4.64 18.53
-13 -5 7 17.75 17.03
13 5 -7 19.02 17.59
13 -5 -7 17.44 14.88
-13 -5 6 48.36 18.74
13 5 -6 22.32 19.62
13 -5 -6 24.34 17.66
-13 -5 5 27.14 15.82
13 5 -5 11.22 16.30
13 -5 -5 35.36 17.25
-13 -5 4 1.89 16.81
13 5 -4 38.17 17.87
13 -5 -4 12.85 18.00
-13 -5 3 19.52 17.63
13 5 -3 29.38 19.43
13 -5 -3 -10.83 18.92
13 5 -2 -18.11 17.56
13 -5 -2 30.75 18.09
13 -5 -1 28.72 17.38
13 7 -11 -0.37 19.76
-13 -7 11 49.30 21.64
13 7 -10 36.18 21.61
13 -7 -10 -13.90 19.41
-13 -7 10 11.16 16.71
13 7 -9 -22.92 19.20
13 -7 -9 -17.56 17.96
-13 -7 9 -0.69 16.29
13 7 -8 49.99 22.10
-13 -7 8 1.14 16.45
13 -7 -8 18.11 19.79
-13 -7 7 2.00 17.42
13 7 -7 1.83 17.80
13 -7 -7 2.03 19.17
-13 -7 6 15.51 17.41
13 7 -6 4.62 18.16
13 -7 -6 -19.70 16.71
-13 -7 5 -1.20 17.48
13 7 -5 -17.54 16.38
-13 -7 4 20.67 17.24
13 7 -4 16.63 15.55
13 -7 -4 18.99 16.61
-13 -7 3 42.73 17.77
13 7 -3 26.71 17.16
13 -7 -3 17.79 16.94
13 -7 -2 43.63 19.42
13 -7 -1 -10.70 20.09
13 9 -10 28.10 22.83
-13 -9 10 -2.42 16.91
13 9 -9 6.24 19.48
-13 -9 9 19.38 17.42
13 -9 -9 -16.23 17.10
13 9 -8 59.84 23.35
-13 -9 8 65.88 19.82
13 -9 -8 14.09 16.76
-13 -9 7 28.35 16.50
13 9 -7 7.74 18.10
13 -9 -7 48.54 19.88
-13 -9 6 21.63 14.44
13 9 -6 9.78 17.87
13 -9 -6 -0.46 20.20
-13 -9 5 -2.35 16.48
13 9 -5 12.69 15.73
13 -9 -5 19.70 17.76
-13 -9 4 8.07 18.57
13 9 -4 23.42 16.70
13 -9 -4 21.51 17.11
13 -9 -3 85.17 22.90
-13 -9 3 9.36 15.88
13 -9 -2 64.67 21.63
13 -9 -1 29.52 19.19
13 11 -10 7.07 21.09
-13 -11 10 12.35 19.96
13 11 -9 -7.79 20.76
-13 -11 9 -8.96 19.41
-13 -11 8 32.83 19.16
13 11 -8 -20.59 20.47
13 -11 -8 -15.03 16.33
-13 -11 7 -7.51 18.89
13 11 -7 29.54 17.78
13 -11 -7 12.51 15.21
-13 -11 6 16.41 15.69
13 11 -6 1.73 19.20
13 -11 -6 -1.64 18.10
-13 -11 5 16.19 16.65
13 11 -5 1.59 17.60
13 -11 -5 28.39 19.38
-13 -11 4 -1.37 19.12
13 -11 -4 32.72 20.24
13 -11 -3 -27.40 18.53
-13 -11 3 11.28 17.73
13 -11 -2 -18.81 17.95
13 13 -9 6.57 18.11
-13 -13 9 27.27 20.30
-13 -13 8 26.33 19.49
13 13 -8 3.28 17.03
13 -13 -8 -21.43 17.85
-13 -13 7 54.62 19.76
13 13 -7 72.10 20.34
13 -13 -7 64.52 19.41
-13 -13 6 16.91 16.46
13 13 -6 5.17 18.86
13 -13 -6 -9.65 15.72
-13 -13 5 15.22 18.13
13 -13 -5 2.63 20.76
-13 -13 4 18.76 19.49
13 -13 -4 -25.31 17.61
13 -13 -3 38.83 20.84
-13 -13 3 44.84 17.90
13 -13 -2 -18.81 20.67
-13 -15 8 -10.39 15.82
-13 -15 7 7.57 17.04
-13 -15 6 -29.98 21.12
13 -15 -6 -12.13 17.98
-13 -15 5 1.09 20.33
13 -15 -5 26.04 19.45
13 -15 -4 44.96 20.86
-13 -15 4 16.20 19.64
13 -15 -3 57.19 23.25
0 0 0 0.00 0.00
TITL sathya11 in C2/c
REM C2/c (#15 in standard setting)
CELL 0.71073 9.453891 29.989188 13.193437 90.0000 106.4540 90.0000
ZERR 8.00 0.000598 0.001472 0.000959 0.0000 0.0071 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N O
UNIT 64.00 56.00 56.00 48.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 60219
_shelx_res_file
;
TITL sathya11_a.res in Cc
sathya11.res
created by SHELXL-2018/3 at 13:31:20 on 06-Apr-2022
REM Old TITL sathya11 in C2/c #15
REM SHELXT solution in Cc: R1 0.147, Rweak 0.007, Alpha 0.004
REM 0.454 for 70 systematic absences, Orientation as input
REM Flack x = 0.025 ( 0.612 ) from 1802 Parsons' quotients
REM Formula found by SHELXT: C7A N3 O19
CELL 0.71073 9.4539 29.9892 13.1934 90 106.454 90
ZERR 4 0.0006 0.0015 0.001 0 0.007 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H N O
UNIT 116 156 20 88
EQIV $1 -1+X,+Y,+Z
EQIV $2 -0.5+X,-0.5+Y,+Z
EQIV $3 1+X,+Y,+Z
EQIV $4 0.5+X,0.5+Y,+Z
EQIV $5 1+X,1-Y,0.5+Z
EQIV $6 +X,1-Y,0.5+Z
EQIV $7 0.5+X,-0.5+Y,+Z
EQIV $8 +X,1-Y,-0.5+Z
EQIV $9 -0.5+X,0.5+Y,+Z
DFIX 0.98 N1 H1 N6 H6f N6 H6e O1D H1D O4D H4D O3D H3D O1A H1A O4A H4A O3A =
H3A O3C H3C O4C H4C O1C H1C O1B H1B O3B H3B O4B H4B O6W H6WB O6W H6WA O4W =
H4WB O4W H4WA O3W H3WA O3W H3WB O5W H5WA O5W H5WB O1W H1WB O1W H1WA O2W =
H2WA O2W H2WB
DANG 1.61 H4Wa H4Wb
L.S. 4 0 0
PLAN 5
SIZE 0.04 0.14 0.21
TEMP -100.15
CONF
HTAB O4C O5W
HTAB O3C O3D_$1
HTAB O1C O2D_$2
HTAB O4D O4C
HTAB O3D O3W_$3
HTAB O1D O2C_$4
HTAB O3B O1W
HTAB O4B O4A_$1
HTAB O1B O2A_$2
HTAB O3A O3B
HTAB O4A O2W_$3
HTAB O1A O2B_$4
HTAB O6W N3_$5
HTAB O6W O2D_$6
HTAB O4W N2_$7
HTAB O4W O2A_$8
HTAB O3W N3
HTAB O3W N4
HTAB O3W O4D
HTAB O3W O4B_$8
HTAB O5W O4W
HTAB O5W O3C_$3
HTAB O1W O6W
HTAB O1W O4B_$3
HTAB O2W O3A
HTAB O2W O4D
HTAB N1 O6W_$9
HTAB N6 O2W
HTAB N6 O4W_$6
HTAB
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.059500
FVAR 0.31845
O1A 4 0.981821 0.673882 0.601372 11.00000 0.03037 0.01137 =
0.05827 0.00160 0.02005 -0.00336
H1A 2 0.967265 0.706421 0.605948 11.00000 0.04547
O1B 4 0.241657 0.263274 0.612601 11.00000 0.02841 0.01199 =
0.07144 0.00183 0.01499 -0.00228
H1B 2 0.246230 0.230884 0.619881 11.00000 0.07738
O1C 4 0.233074 0.295834 0.355292 11.00000 0.02946 0.01244 =
0.05636 -0.00017 0.01702 0.00097
H1C 2 0.220448 0.264025 0.365925 11.00000 0.04562
O1D 4 0.496772 0.705910 0.379481 11.00000 0.02600 0.01235 =
0.06479 -0.00005 0.02578 0.00569
H1D 2 0.500110 0.737892 0.386205 11.00000 0.03304
O1W 4 0.837646 0.376705 0.584978 11.00000 0.02658 0.02557 =
0.05499 0.00782 0.01565 0.00295
H1WA 2 0.854120 0.349002 0.623093 11.00000 -1.50000
H1WB 2 0.927445 0.392260 0.589838 11.00000 -1.50000
O2A 4 0.756804 0.675942 0.625467 11.00000 0.02340 0.01641 =
0.04588 -0.00286 0.01523 -0.00106
O2B 4 0.479074 0.260959 0.614161 11.00000 0.02941 0.01673 =
0.05873 0.00150 0.01693 0.00294
O2C 4 -0.000782 0.293313 0.363281 11.00000 0.02692 0.01455 =
0.05892 0.00069 0.01662 -0.00215
O2D 4 0.719602 0.708195 0.352877 11.00000 0.02379 0.01595 =
0.05507 0.00130 0.02131 0.00106
O2W 4 0.335637 0.560083 0.576920 11.00000 0.02300 0.02805 =
0.04133 0.00819 0.01163 0.00246
H2WA 2 0.430469 0.546785 0.604994 11.00000 -1.50000
H2WB 2 0.332512 0.562626 0.503296 11.00000 -1.50000
O3A 4 0.613844 0.514853 0.626932 11.00000 0.02086 0.01723 =
0.05137 -0.00143 0.01636 -0.00295
H3A 2 0.618964 0.482841 0.611612 11.00000 0.09809
O3B 4 0.601911 0.425320 0.582956 11.00000 0.02028 0.01775 =
0.04194 0.00133 0.01532 -0.00217
H3B 2 0.680664 0.406187 0.576454 11.00000 0.05938
O3C 4 -0.131170 0.454761 0.387476 11.00000 0.01682 0.01555 =
0.04081 -0.00181 0.01344 0.00440
H3C 2 -0.132021 0.485688 0.372362 11.00000 0.04064
O3D 4 0.851351 0.543978 0.337232 11.00000 0.01873 0.01179 =
0.03950 -0.00264 0.01087 0.00025
H3D 2 0.928542 0.565128 0.343920 11.00000 0.05398
O3W 4 0.080524 0.592651 0.348391 11.00000 0.03999 0.03353 =
0.08479 -0.02675 0.04043 -0.01435
H3WA 2 0.098481 0.622564 0.376268 11.00000 -1.50000
H3WB 2 0.140982 0.587393 0.303296 11.00000 -1.50000
O4A 4 1.104602 0.511218 0.593450 11.00000 0.01795 0.01526 =
0.05298 -0.00083 0.01716 0.00199
H4A 2 1.185144 0.530890 0.597642 11.00000 0.06446
O4B 4 0.121108 0.422769 0.633876 11.00000 0.02273 0.01789 =
0.03915 0.00242 0.01332 0.00358
H4B 2 0.121094 0.453633 0.609369 11.00000 0.08038
O4C 4 0.350629 0.457857 0.337051 11.00000 0.01857 0.01380 =
0.05863 -0.00299 0.01758 -0.00121
H4C 2 0.429148 0.436785 0.347711 11.00000 0.04218
O4D 4 0.360942 0.545868 0.369701 11.00000 0.02304 0.01122 =
0.05530 -0.00174 0.01853 -0.00237
H4D 2 0.370211 0.515355 0.359704 11.00000 0.01825
O4W 4 0.616339 0.322440 0.297392 11.00000 0.04020 0.03243 =
0.04530 0.00286 0.01684 0.00151
H4WA 2 0.630309 0.302759 0.357379 11.00000 -1.50000
H4WB 2 0.678238 0.317524 0.253663 11.00000 -1.50000
O5W 4 0.580156 0.413203 0.321453 11.00000 0.02355 0.02885 =
0.06323 -0.00605 0.01738 -0.00056
H5WA 2 0.595260 0.381601 0.328744 11.00000 -1.50000
H5WB 2 0.674979 0.426333 0.349800 11.00000 -1.50000
O6W 4 0.888028 0.293729 0.702414 11.00000 0.03459 0.03128 =
0.03084 0.00044 0.00765 0.00198
H6WA 2 0.982985 0.288335 0.751760 11.00000 -1.50000
H6WB 2 0.820554 0.298629 0.743380 11.00000 -1.50000
N1 3 0.280624 0.732047 0.535299 11.00000 0.03219 0.02824 =
0.02967 -0.00306 0.00683 0.00301
H1 2 0.326648 0.751874 0.594729 11.00000 0.03415
N2 3 0.192252 0.746547 0.440948 11.00000 0.03786 0.03233 =
0.03697 0.00166 0.00492 0.00664
N3 3 0.140958 0.711103 0.386032 11.00000 0.03635 0.03356 =
0.03286 -0.00526 0.00949 -0.00199
N4 3 0.193269 0.673131 0.442489 11.00000 0.02499 0.02885 =
0.03128 -0.00441 0.00755 -0.00168
N6 3 0.351970 0.660942 0.615925 11.00000 0.03952 0.02616 =
0.03541 -0.00154 0.00001 -0.00191
H6E 2 0.350474 0.629481 0.604818 11.00000 0.05802
H6F 2 0.428075 0.674782 0.670881 11.00000 0.03912
C1A 1 0.864342 0.605167 0.611255 11.00000 0.02012 0.01419 =
0.01802 -0.00187 0.00498 -0.00054
C1B 1 0.364326 0.331849 0.610729 11.00000 0.01964 0.01455 =
0.02421 -0.00136 0.00396 -0.00113
C1C 1 0.111941 0.364245 0.359480 11.00000 0.01891 0.00718 =
0.02375 0.00042 0.00524 0.00185
C1D 1 0.612429 0.636941 0.364315 11.00000 0.02005 0.01491 =
0.01886 -0.00003 0.00343 0.00161
C2A 1 0.737743 0.582295 0.619838 11.00000 0.01262 0.02062 =
0.02176 0.00018 0.00527 -0.00043
AFIX 43
H2A 2 0.653508 0.598172 0.625794 11.00000 -1.20000
AFIX 0
C2B 1 0.487531 0.354372 0.597153 11.00000 0.01501 0.01431 =
0.02667 -0.00369 0.00541 0.00244
AFIX 43
H2B 2 0.570536 0.338353 0.589401 11.00000 -1.20000
AFIX 0
C2C 1 -0.010939 0.387056 0.373288 11.00000 0.01812 0.01526 =
0.02481 -0.00103 0.00667 0.00140
AFIX 43
H2C 2 -0.093365 0.371084 0.382215 11.00000 -1.20000
AFIX 0
C2D 1 0.734957 0.614672 0.352998 11.00000 0.01736 0.01172 =
0.02688 0.00139 0.00746 -0.00413
AFIX 43
H2D 2 0.819591 0.630798 0.348765 11.00000 -1.20000
AFIX 0
C3A 1 0.739466 0.536130 0.619354 11.00000 0.01754 0.01283 =
0.02577 0.00064 0.00640 -0.00431
C3B 1 0.485405 0.400803 0.595295 11.00000 0.01535 0.01793 =
0.02444 0.00171 0.00601 -0.00091
C3C 1 -0.009984 0.433341 0.373679 11.00000 0.01882 0.01897 =
0.01942 0.00189 0.00548 -0.00070
C3D 1 0.732854 0.568101 0.347851 11.00000 0.01493 0.01705 =
0.02174 -0.00105 0.00780 0.00360
C4A 1 0.861665 0.512687 0.609840 11.00000 0.01899 0.01182 =
0.02513 0.00243 0.00582 0.00211
AFIX 43
H4AA 2 0.860842 0.481011 0.608923 11.00000 -1.20000
AFIX 0
C4B 1 0.364402 0.424290 0.607610 11.00000 0.02024 0.00963 =
0.02651 0.00229 0.00724 -0.00350
AFIX 43
H4BA 2 0.364279 0.455967 0.606989 11.00000 -1.20000
AFIX 0
C4C 1 0.111076 0.456942 0.361665 11.00000 0.02302 0.01005 =
0.02530 -0.00150 0.00938 0.00330
AFIX 43
H4CA 2 0.111134 0.488618 0.362572 11.00000 -1.20000
AFIX 0
C4D 1 0.608980 0.544414 0.353244 11.00000 0.02274 0.01234 =
0.02299 -0.00268 0.00653 -0.00113
AFIX 43
H4DA 2 0.607574 0.512780 0.349269 11.00000 -1.20000
AFIX 0
C5 1 0.280029 0.686697 0.535531 11.00000 0.02615 0.02871 =
0.03066 -0.00222 0.01375 -0.00312
C5A 1 0.986089 0.536048 0.601608 11.00000 0.01460 0.01808 =
0.02180 -0.00106 0.00539 0.00206
C5B 1 0.242691 0.400818 0.620940 11.00000 0.01921 0.01632 =
0.02018 0.00009 0.00499 0.00471
C5C 1 0.232210 0.433678 0.348292 11.00000 0.02044 0.01297 =
0.01901 -0.00033 0.00661 -0.00116
C5D 1 0.486339 0.567758 0.364607 11.00000 0.01757 0.01715 =
0.02935 -0.00175 0.00552 -0.00422
C6A 1 0.987307 0.582287 0.601269 11.00000 0.01672 0.01214 =
0.02152 0.00120 0.00660 -0.00005
AFIX 43
H6A 2 1.071150 0.598085 0.594297 11.00000 -1.20000
AFIX 0
C6B 1 0.242071 0.354743 0.623437 11.00000 0.01986 0.01667 =
0.02434 -0.00319 0.00542 -0.00455
AFIX 43
H6B 2 0.159995 0.338982 0.633608 11.00000 -1.20000
AFIX 0
C6C 1 0.232986 0.387231 0.345989 11.00000 0.01986 0.01371 =
0.03078 0.00061 0.01007 0.00114
AFIX 43
H6C 2 0.314904 0.371532 0.335372 11.00000 -1.20000
AFIX 0
C6D 1 0.487529 0.614086 0.371163 11.00000 0.01679 0.01580 =
0.02216 -0.00322 0.00596 0.00157
AFIX 43
H6D 2 0.404620 0.629780 0.380140 11.00000 -1.20000
AFIX 0
C7A 1 0.864109 0.654671 0.613288 11.00000 0.01919 0.01377 =
0.02290 0.00421 0.00688 0.00067
C7B 1 0.367069 0.282260 0.612733 11.00000 0.02066 0.01552 =
0.03226 -0.00259 0.00832 -0.00150
C7C 1 0.108637 0.314423 0.359206 11.00000 0.02585 0.00964 =
0.02858 0.00271 0.00430 0.00104
C7D 1 0.613076 0.686552 0.365732 11.00000 0.01889 0.01720 =
0.02579 -0.00066 0.00899 0.00527
HKLF 4
REM sathya11_a.res in Cc
REM wR2 = 0.1519, GooF = S = 0.976, Restrained GooF = 0.976 for all data
REM R1 = 0.0664 for 5256 Fo > 4sig(Fo) and 0.1700 for all 11003 data
REM 601 parameters refined using 30 restraints
END
WGHT 0.0595 0.0000
REM Instructions for potential hydrogen bonds
HTAB O1A O2B_$4
HTAB O1B O2A_$2
HTAB O1C O2D_$2
HTAB O1D O2C_$4
HTAB O1W O6W
HTAB O1W O4B_$3
HTAB O2W O3A
HTAB O2W O4D
HTAB O3A O3B
HTAB O3B O1W
HTAB O3C O3D_$1
HTAB O3D O3W_$3
HTAB O3W N3
HTAB O3W N4
HTAB O3W O4B_$8
HTAB O3W O4D
HTAB O4A O2W_$3
HTAB O4B O4A_$1
HTAB O4C O5W
HTAB O4D O4C
HTAB O4W N2_$7
HTAB O4W O2A_$8
HTAB O5W O4W
HTAB O5W O3C_$3
HTAB O6W N3_$5
HTAB O6W O2D_$6
HTAB N1 O6W_$9
HTAB N6 O2W
HTAB N6 O4W_$6
REM Highest difference peak 0.369, deepest hole -0.275, 1-sigma level 0.062
Q1 1 0.1177 0.3416 0.3563 11.00000 0.05 0.37
Q2 1 0.1644 0.4388 0.3581 11.00000 0.05 0.34
Q3 1 0.0638 0.4401 0.3777 11.00000 0.05 0.34
Q4 1 0.6560 0.5606 0.3393 11.00000 0.05 0.31
Q5 1 0.5551 0.5615 0.3656 11.00000 0.05 0.30
;
_shelx_res_checksum 63764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.9818(4) 0.67388(12) 0.6014(3) 0.0318(9) Uani d 1 . .
H H1A 0.967(7) 0.7064(9) 0.606(5) 0.045(17) Uiso d 1 . .
O O1B 0.2417(4) 0.26327(12) 0.6126(4) 0.0371(10) Uani d 1 . .
H H1B 0.246(8) 0.2309(9) 0.620(6) 0.08(2) Uiso d 1 . .
O O1C 0.2331(4) 0.29583(13) 0.3553(3) 0.0318(10) Uani d 1 . .
H H1C 0.220(7) 0.2640(10) 0.366(5) 0.046(18) Uiso d 1 . .
O O1D 0.4968(4) 0.70591(13) 0.3795(3) 0.0317(10) Uani d 1 . .
H H1D 0.500(6) 0.7379(9) 0.386(4) 0.033(16) Uiso d 1 . .
O O1W 0.8376(4) 0.37670(11) 0.5850(3) 0.0349(10) Uani d 1 . .
H H1WA 0.854(7) 0.3490(12) 0.623(4) 0.052 Uiso d 1 . .
H H1WB 0.927(4) 0.3923(18) 0.590(5) 0.052 Uiso d 1 . .
O O2A 0.7568(4) 0.67594(12) 0.6255(3) 0.0275(9) Uani d 1 . .
O O2B 0.4791(4) 0.26096(12) 0.6142(3) 0.0340(10) Uani d 1 . .
O O2C -0.0008(4) 0.29331(14) 0.3633(3) 0.0325(10) Uani d 1 . .
O O2D 0.7196(4) 0.70819(13) 0.3529(3) 0.0295(9) Uani d 1 . .
O O2W 0.3356(4) 0.56008(11) 0.5769(3) 0.0303(9) Uani d 1 . .
H H2WA 0.430(4) 0.5468(18) 0.605(4) 0.045 Uiso d 1 . .
H H2WB 0.333(6) 0.5626(18) 0.503(2) 0.045 Uiso d 1 . .
O O3A 0.6138(4) 0.51485(12) 0.6269(3) 0.0286(9) Uani d 1 . .
H H3A 0.619(8) 0.4828(11) 0.612(6) 0.10(3) Uiso d 1 . .
O O3B 0.6019(4) 0.42532(12) 0.5830(3) 0.0253(8) Uani d 1 . .
H H3B 0.681(5) 0.4062(18) 0.576(5) 0.06(2) Uiso d 1 . .
O O3C -0.1312(4) 0.45476(12) 0.3875(3) 0.0233(8) Uani d 1 . .
H H3C -0.132(6) 0.4857(9) 0.372(4) 0.041(17) Uiso d 1 . .
O O3D 0.8514(4) 0.54398(12) 0.3372(3) 0.0228(8) Uani d 1 . .
H H3D 0.929(5) 0.5651(16) 0.344(5) 0.054(18) Uiso d 1 . .
O O3W 0.0805(4) 0.59265(14) 0.3484(4) 0.0481(12) Uani d 1 . .
H H3WA 0.098(8) 0.6226(12) 0.376(5) 0.072 Uiso d 1 . .
H H3WB 0.141(6) 0.587(2) 0.303(4) 0.072 Uiso d 1 . .
O O4A 1.1046(4) 0.51122(12) 0.5934(3) 0.0273(9) Uani d 1 . .
H H4A 1.185(5) 0.5309(17) 0.598(5) 0.06(2) Uiso d 1 . .
O O4B 0.1211(4) 0.42277(12) 0.6339(3) 0.0257(8) Uani d 1 . .
H H4B 0.121(7) 0.4536(11) 0.609(5) 0.08(3) Uiso d 1 . .
O O4C 0.3506(4) 0.45786(13) 0.3371(3) 0.0290(9) Uani d 1 . .
H H4C 0.429(5) 0.4368(15) 0.348(4) 0.042(16) Uiso d 1 . .
O O4D 0.3609(4) 0.54587(12) 0.3697(3) 0.0283(9) Uani d 1 . .
H H4D 0.370(5) 0.5154(9) 0.360(4) 0.018(13) Uiso d 1 . .
O O4W 0.6163(4) 0.32244(12) 0.2974(3) 0.0383(9) Uani d 1 . .
H H4WA 0.630(7) 0.3028(17) 0.357(3) 0.058 Uiso d 1 . .
H H4WB 0.678(6) 0.3175(19) 0.254(4) 0.058 Uiso d 1 . .
O O5W 0.5802(4) 0.41320(13) 0.3215(3) 0.0375(10) Uani d 1 . .
H H5WA 0.595(7) 0.3816(10) 0.329(5) 0.056 Uiso d 1 . .
H H5WB 0.675(4) 0.4263(19) 0.350(5) 0.056 Uiso d 1 . .
O O6W 0.8880(4) 0.29373(12) 0.7024(3) 0.0326(9) Uani d 1 . .
H H6WA 0.983(4) 0.2883(19) 0.752(4) 0.049 Uiso d 1 . .
H H6WB 0.821(5) 0.2986(19) 0.743(4) 0.049 Uiso d 1 . .
N N1 0.2806(5) 0.73205(14) 0.5353(4) 0.0304(10) Uani d 1 . .
H H1 0.327(6) 0.7519(13) 0.595(3) 0.034(16) Uiso d 1 . .
N N2 0.1923(6) 0.74655(15) 0.4409(4) 0.0369(11) Uani d 1 . .
N N3 0.1410(5) 0.71110(16) 0.3860(4) 0.0343(11) Uani d 1 . .
N N4 0.1933(5) 0.67313(14) 0.4425(3) 0.0285(10) Uani d 1 . .
N N6 0.3520(7) 0.66094(14) 0.6159(5) 0.0359(11) Uani d 1 . .
H H6E 0.350(8) 0.6295(9) 0.605(6) 0.058(17) Uiso d 1 . .
H H6F 0.428(5) 0.6748(17) 0.671(3) 0.039(16) Uiso d 1 . .
C C1A 0.8643(6) 0.60517(12) 0.6113(5) 0.0175(8) Uani d 1 . .
C C1B 0.3643(7) 0.33185(12) 0.6107(5) 0.0199(9) Uani d 1 . .
C C1C 0.1119(6) 0.36424(15) 0.3595(4) 0.0168(11) Uani d 1 . .
C C1D 0.6124(6) 0.63694(17) 0.3643(4) 0.0184(11) Uani d 1 . .
C C2A 0.7377(5) 0.58230(17) 0.6198(4) 0.0183(11) Uani d 1 . .
H H2A 0.653508 0.598172 0.625794 0.022 Uiso calc 1 . .
C C2B 0.4875(6) 0.35437(16) 0.5972(4) 0.0188(11) Uani d 1 . .
H H2B 0.570536 0.338353 0.589401 0.023 Uiso calc 1 . .
C C2C -0.0109(5) 0.38706(17) 0.3733(4) 0.0193(11) Uani d 1 . .
H H2C -0.093365 0.371084 0.382215 0.023 Uiso calc 1 . .
C C2D 0.7350(5) 0.61467(17) 0.3530(4) 0.0184(11) Uani d 1 . .
H H2D 0.819591 0.630798 0.348765 0.022 Uiso calc 1 . .
C C3A 0.7395(5) 0.53613(16) 0.6194(4) 0.0187(11) Uani d 1 . .
C C3B 0.4854(6) 0.40080(17) 0.5953(4) 0.0192(11) Uani d 1 . .
C C3C -0.0100(5) 0.43334(18) 0.3737(4) 0.0191(11) Uani d 1 . .
C C3D 0.7329(5) 0.56810(18) 0.3479(4) 0.0174(11) Uani d 1 . .
C C4A 0.8617(6) 0.51269(12) 0.6098(4) 0.0187(8) Uani d 1 . .
H H4AA 0.860842 0.481011 0.608923 0.022 Uiso calc 1 . .
C C4B 0.3644(6) 0.42429(12) 0.6076(5) 0.0187(9) Uani d 1 . .
H H4BA 0.364279 0.455967 0.606989 0.022 Uiso calc 1 . .
C C4C 0.1111(5) 0.45694(17) 0.3617(4) 0.0189(11) Uani d 1 . .
H H4CA 0.111134 0.488618 0.362572 0.023 Uiso calc 1 . .
C C4D 0.6090(6) 0.54441(17) 0.3532(4) 0.0193(11) Uani d 1 . .
H H4DA 0.607574 0.512780 0.349269 0.023 Uiso calc 1 . .
C C5 0.2800(6) 0.68670(17) 0.5355(4) 0.0273(12) Uani d 1 . .
C C5A 0.9861(5) 0.53605(16) 0.6016(4) 0.0181(11) Uani d 1 . .
C C5B 0.2427(6) 0.40082(17) 0.6209(4) 0.0187(11) Uani d 1 . .
C C5C 0.2322(5) 0.43368(17) 0.3483(4) 0.0173(11) Uani d 1 . .
C C5D 0.4863(5) 0.56776(18) 0.3646(4) 0.0216(12) Uani d 1 . .
C C6A 0.9873(6) 0.58229(16) 0.6013(4) 0.0165(11) Uani d 1 . .
H H6A 1.071150 0.598085 0.594297 0.020 Uiso calc 1 . .
C C6B 0.2421(6) 0.35474(16) 0.6234(4) 0.0205(11) Uani d 1 . .
H H6B 0.159995 0.338982 0.633608 0.025 Uiso calc 1 . .
C C6C 0.2330(5) 0.38723(17) 0.3460(4) 0.0209(12) Uani d 1 . .
H H6C 0.314904 0.371532 0.335372 0.025 Uiso calc 1 . .
C C6D 0.4875(5) 0.61409(17) 0.3712(4) 0.0182(11) Uani d 1 . .
H H6D 0.404620 0.629780 0.380140 0.022 Uiso calc 1 . .
C C7A 0.8641(7) 0.65467(12) 0.6133(5) 0.0184(9) Uani d 1 . .
C C7B 0.3671(7) 0.28226(13) 0.6127(5) 0.0226(9) Uani d 1 . .
C C7C 0.1086(6) 0.31442(16) 0.3592(4) 0.0221(12) Uani d 1 . .
C C7D 0.6131(6) 0.68655(16) 0.3657(4) 0.0201(11) Uani 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 0.030(2) 0.0114(19) 0.058(3) -0.0034(18) 0.0200(19) 0.002(2)
O1B 0.028(2) 0.0120(19) 0.071(3) -0.0023(19) 0.015(2) 0.002(2)
O1C 0.029(2) 0.012(2) 0.056(3) 0.0010(17) 0.017(2) -0.0002(19)
O1D 0.026(2) 0.0123(19) 0.065(3) 0.0057(17) 0.026(2) 0.0000(19)
O1W 0.027(2) 0.0256(18) 0.055(3) 0.0030(18) 0.016(2) 0.0078(18)
O2A 0.023(2) 0.0164(19) 0.046(2) -0.0011(17) 0.0152(18) -0.0029(19)
O2B 0.029(2) 0.017(2) 0.059(3) 0.0029(19) 0.017(2) 0.002(2)
O2C 0.027(2) 0.0146(19) 0.059(3) -0.0022(18) 0.0166(19) 0.0007(19)
O2D 0.024(2) 0.0159(19) 0.055(3) 0.0011(17) 0.0213(19) 0.0013(19)
O2W 0.023(2) 0.0281(18) 0.041(2) 0.0025(17) 0.0116(18) 0.0082(17)
O3A 0.021(2) 0.0172(19) 0.051(2) -0.0030(17) 0.0164(18) -0.0014(19)
O3B 0.0203(19) 0.0178(19) 0.042(2) -0.0022(16) 0.0153(17) 0.0013(17)
O3C 0.0168(18) 0.0155(19) 0.041(2) 0.0044(14) 0.0134(16) -0.0018(17)
O3D 0.0187(18) 0.0118(18) 0.040(2) 0.0003(15) 0.0109(16) -0.0026(15)
O3W 0.040(2) 0.034(2) 0.085(4) -0.0143(19) 0.040(2) -0.027(2)
O4A 0.0180(19) 0.0153(19) 0.053(3) 0.0020(16) 0.0172(18) -0.0008(18)
O4B 0.0227(19) 0.0179(19) 0.039(2) 0.0036(16) 0.0133(17) 0.0024(17)
O4C 0.0186(18) 0.0138(18) 0.059(3) -0.0012(15) 0.0176(18) -0.0030(17)
O4D 0.023(2) 0.0112(18) 0.055(3) -0.0024(15) 0.0185(19) -0.0017(17)
O4W 0.040(2) 0.032(2) 0.045(3) 0.0015(19) 0.017(2) 0.0029(19)
O5W 0.024(2) 0.029(2) 0.063(3) -0.0006(17) 0.017(2) -0.006(2)
O6W 0.035(2) 0.031(2) 0.031(2) 0.0020(18) 0.0076(17) 0.0004(17)
N1 0.032(3) 0.028(2) 0.030(3) 0.003(2) 0.007(2) -0.003(2)
N2 0.038(3) 0.032(3) 0.037(3) 0.007(2) 0.005(2) 0.002(2)
N3 0.036(3) 0.034(3) 0.033(2) -0.002(2) 0.009(2) -0.005(2)
N4 0.025(2) 0.029(2) 0.031(3) -0.0017(19) 0.0075(19) -0.004(2)
N6 0.040(3) 0.026(2) 0.035(3) -0.002(3) 0.000(2) -0.002(3)
C1A 0.020(2) 0.0142(18) 0.018(2) -0.001(3) 0.0050(17) -0.002(3)
C1B 0.020(2) 0.0145(19) 0.024(2) -0.001(3) 0.0040(18) -0.001(3)
C1C 0.019(3) 0.007(2) 0.024(3) 0.002(2) 0.005(2) 0.000(2)
C1D 0.020(3) 0.015(3) 0.019(3) 0.002(2) 0.003(2) 0.000(2)
C2A 0.013(2) 0.021(3) 0.022(3) 0.000(2) 0.005(2) 0.000(2)
C2B 0.015(3) 0.014(3) 0.027(3) 0.002(2) 0.005(2) -0.004(2)
C2C 0.018(3) 0.015(3) 0.025(3) 0.001(2) 0.007(2) -0.001(2)
C2D 0.017(3) 0.012(3) 0.027(3) -0.004(2) 0.007(2) 0.001(2)
C3A 0.018(3) 0.013(2) 0.026(3) -0.004(2) 0.006(2) 0.001(2)
C3B 0.015(3) 0.018(3) 0.024(3) -0.001(2) 0.006(2) 0.002(2)
C3C 0.019(3) 0.019(3) 0.019(3) -0.001(2) 0.005(2) 0.002(2)
C3D 0.015(3) 0.017(3) 0.022(3) 0.004(2) 0.008(2) -0.001(2)
C4A 0.019(2) 0.0118(18) 0.025(2) 0.002(3) 0.0058(17) 0.002(3)
C4B 0.020(2) 0.0096(17) 0.027(2) -0.003(2) 0.0072(18) 0.002(3)
C4C 0.023(3) 0.010(2) 0.025(3) 0.003(2) 0.009(2) -0.002(2)
C4D 0.023(3) 0.012(2) 0.023(3) -0.001(2) 0.007(2) -0.003(2)
C5 0.026(3) 0.029(3) 0.031(3) -0.003(2) 0.014(2) -0.002(2)
C5A 0.015(3) 0.018(3) 0.022(3) 0.002(2) 0.005(2) -0.001(2)
C5B 0.019(3) 0.016(3) 0.020(3) 0.005(2) 0.005(2) 0.000(2)
C5C 0.020(3) 0.013(3) 0.019(3) -0.001(2) 0.007(2) 0.000(2)
C5D 0.018(3) 0.017(3) 0.029(3) -0.004(2) 0.006(2) -0.002(2)
C6A 0.017(3) 0.012(3) 0.022(3) 0.000(2) 0.007(2) 0.001(2)
C6B 0.020(3) 0.017(3) 0.024(3) -0.005(2) 0.005(2) -0.003(2)
C6C 0.020(3) 0.014(3) 0.031(3) 0.001(2) 0.010(2) 0.001(2)
C6D 0.017(3) 0.016(3) 0.022(3) 0.002(2) 0.006(2) -0.003(2)
C7A 0.019(2) 0.0138(19) 0.023(2) 0.001(3) 0.0069(17) 0.004(3)
C7B 0.021(2) 0.0155(19) 0.032(3) -0.002(3) 0.0083(19) -0.003(3)
C7C 0.026(3) 0.010(2) 0.029(3) 0.001(2) 0.004(2) 0.003(2)
C7D 0.019(3) 0.017(3) 0.026(3) 0.005(2) 0.009(2) -0.001(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7A O1A H1A . . 107(4) ?
C7B O1B H1B . . 115(5) ?
C7C O1C H1C . . 105(4) ?
C7D O1D H1D . . 117(3) ?
H1WA O1W H1WB . . 112(5) ?
H2WA O2W H2WB . . 100(5) ?
C3A O3A H3A . . 110(4) ?
C3B O3B H3B . . 111(4) ?
C3C O3C H3C . . 113(3) ?
C3D O3D H3D . . 105(4) ?
H3WA O3W H3WB . . 109(6) ?
C5A O4A H4A . . 108(4) ?
C5B O4B H4B . . 109(4) ?
C5C O4C H4C . . 105(3) ?
C5D O4D H4D . . 110(3) ?
H4WA O4W H4WB . . 116(4) ?
H5WA O5W H5WB . . 106(5) ?
H6WA O6W H6WB . . 107(5) ?
N2 N1 H1 . . 124(3) ?
N2 N1 C5 . . 108.7(4) ?
C5 N1 H1 . . 127(3) ?
N3 N2 N1 . . 106.5(4) ?
N2 N3 N4 . . 110.8(4) ?
C5 N4 N3 . . 106.2(4) ?
H6E N6 H6F . . 121(6) ?
C5 N6 H6E . . 118(4) ?
C5 N6 H6F . . 117(3) ?
C2A C1A C7A . . 118.6(5) ?
C6A C1A C2A . . 121.3(4) ?
C6A C1A C7A . . 120.1(5) ?
C2B C1B C7B . . 118.2(5) ?
C6B C1B C2B . . 121.7(3) ?
C6B C1B C7B . . 120.1(5) ?
C2C C1C C7C . . 118.0(5) ?
C6C C1C C2C . . 121.1(4) ?
C6C C1C C7C . . 120.9(5) ?
C2D C1D C6D . . 121.5(4) ?
C2D C1D C7D . . 119.0(4) ?
C6D C1D C7D . . 119.5(5) ?
C1A C2A H2A . . 120.8 ?
C3A C2A C1A . . 118.3(5) ?
C3A C2A H2A . . 120.8 ?
C1B C2B H2B . . 120.8 ?
C3B C2B C1B . . 118.4(5) ?
C3B C2B H2B . . 120.8 ?
C1C C2C H2C . . 120.6 ?
C3C C2C C1C . . 118.9(5) ?
C3C C2C H2C . . 120.6 ?
C1D C2D H2D . . 120.4 ?
C1D C2D C3D . . 119.2(5) ?
C3D C2D H2D . . 120.4 ?
O3A C3A C2A . . 116.8(5) ?
O3A C3A C4A . . 121.9(4) ?
C2A C3A C4A . . 121.2(5) ?
O3B C3B C2B . . 122.0(5) ?
O3B C3B C4B . . 117.2(4) ?
C4B C3B C2B . . 120.8(5) ?
O3C C3C C2C . . 117.7(4) ?
O3C C3C C4C . . 121.5(5) ?
C2C C3C C4C . . 120.8(5) ?
O3D C3D C2D . . 122.0(5) ?
O3D C3D C4D . . 117.4(5) ?
C4D C3D C2D . . 120.6(5) ?
C3A C4A H4AA . . 120.2 ?
C3A C4A C5A . . 119.5(3) ?
C5A C4A H4AA . . 120.2 ?
C3B C4B H4BA . . 120.3 ?
C3B C4B C5B . . 119.4(3) ?
C5B C4B H4BA . . 120.3 ?
C3C C4C H4CA . . 120.3 ?
C3C C4C C5C . . 119.4(4) ?
C5C C4C H4CA . . 120.3 ?
C3D C4D H4DA . . 120.5 ?
C3D C4D C5D . . 119.1(4) ?
C5D C4D H4DA . . 120.5 ?
N4 C5 N1 . . 107.8(5) ?
N4 C5 N6 . . 126.8(5) ?
N6 C5 N1 . . 125.4(5) ?
O4A C5A C4A . . 117.2(4) ?
O4A C5A C6A . . 122.3(5) ?
C6A C5A C4A . . 120.6(5) ?
O4B C5B C4B . . 121.3(4) ?
O4B C5B C6B . . 117.8(5) ?
C6B C5B C4B . . 120.9(5) ?
O4C C5C C4C . . 118.2(4) ?
O4C C5C C6C . . 121.0(5) ?
C6C C5C C4C . . 120.8(5) ?
O4D C5D C4D . . 121.3(5) ?
O4D C5D C6D . . 117.8(5) ?
C6D C5D C4D . . 120.9(5) ?
C1A C6A H6A . . 120.5 ?
C5A C6A C1A . . 119.1(5) ?
C5A C6A H6A . . 120.5 ?
C1B C6B H6B . . 120.7 ?
C5B C6B C1B . . 118.7(5) ?
C5B C6B H6B . . 120.7 ?
C1C C6C C5C . . 118.9(5) ?
C1C C6C H6C . . 120.5 ?
C5C C6C H6C . . 120.5 ?
C1D C6D C5D . . 118.7(5) ?
C1D C6D H6D . . 120.7 ?
C5D C6D H6D . . 120.7 ?
O1A C7A C1A . . 115.8(5) ?
O2A C7A O1A . . 122.9(4) ?
O2A C7A C1A . . 121.3(5) ?
O1B C7B C1B . . 114.9(5) ?
O2B C7B O1B . . 123.1(4) ?
O2B C7B C1B . . 121.9(5) ?
O1C C7C C1C . . 113.9(5) ?
O2C C7C O1C . . 123.9(5) ?
O2C C7C C1C . . 122.2(5) ?
O1D C7D C1D . . 116.6(5) ?
O2D C7D O1D . . 122.2(5) ?
O2D C7D C1D . . 121.2(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
O1A H1A . 0.99(3) ?
O1A C7A . 1.302(7) ?
O1B H1B . 0.98(3) ?
O1B C7B . 1.315(7) ?
O1C H1C . 0.98(3) ?
O1C C7C . 1.316(7) ?
O1D H1D . 0.96(3) ?
O1D C7D . 1.301(6) ?
O1W H1WA . 0.96(3) ?
O1W H1WB . 0.95(3) ?
O2A C7A . 1.247(6) ?
O2B C7B . 1.232(7) ?
O2C C7C . 1.227(6) ?
O2D C7D . 1.249(6) ?
O2W H2WA . 0.95(3) ?
O2W H2WB . 0.97(3) ?
O3A H3A . 0.99(3) ?
O3A C3A . 1.377(6) ?
O3B H3B . 0.96(3) ?
O3B C3B . 1.372(6) ?
O3C H3C . 0.95(3) ?
O3C C3C . 1.370(6) ?
O3D H3D . 0.95(3) ?
O3D C3D . 1.374(6) ?
O3W H3WA . 0.97(3) ?
O3W H3WB . 0.95(3) ?
O4A H4A . 0.95(3) ?
O4A C5A . 1.375(6) ?
O4B H4B . 0.98(3) ?
O4B C5B . 1.377(6) ?
O4C H4C . 0.95(3) ?
O4C C5C . 1.377(6) ?
O4D H4D . 0.93(2) ?
O4D C5D . 1.373(6) ?
O4W H4WA . 0.97(3) ?
O4W H4WB . 0.94(3) ?
O5W H5WA . 0.96(3) ?
O5W H5WB . 0.95(3) ?
O6W H6WA . 0.96(3) ?
O6W H6WB . 0.96(3) ?
N1 H1 . 0.98(3) ?
N1 N2 . 1.359(6) ?
N1 C5 . 1.360(6) ?
N2 N3 . 1.300(6) ?
N3 N4 . 1.374(6) ?
N4 C5 . 1.332(6) ?
N6 H6E . 0.95(3) ?
N6 H6F . 0.96(3) ?
N6 C5 . 1.332(7) ?
C1A C2A . 1.412(7) ?
C1A C6A . 1.388(7) ?
C1A C7A . 1.485(5) ?
C1B C2B . 1.401(7) ?
C1B C6B . 1.395(7) ?
C1B C7B . 1.487(5) ?
C1C C2C . 1.404(7) ?
C1C C6C . 1.390(7) ?
C1C C7C . 1.494(7) ?
C1D C2D . 1.381(7) ?
C1D C6D . 1.390(7) ?
C1D C7D . 1.488(7) ?
C2A H2A . 0.9500 ?
C2A C3A . 1.385(7) ?
C2B H2B . 0.9500 ?
C2B C3B . 1.393(7) ?
C2C H2C . 0.9500 ?
C2C C3C . 1.388(7) ?
C2D H2D . 0.9500 ?
C2D C3D . 1.398(7) ?
C3A C4A . 1.388(7) ?
C3B C4B . 1.392(7) ?
C3C C4C . 1.392(7) ?
C3D C4D . 1.389(7) ?
C4A H4AA . 0.9500 ?
C4A C5A . 1.400(7) ?
C4B H4BA . 0.9500 ?
C4B C5B . 1.402(7) ?
C4C H4CA . 0.9500 ?
C4C C5C . 1.394(7) ?
C4D H4DA . 0.9500 ?
C4D C5D . 1.398(7) ?
C5A C6A . 1.387(7) ?
C5B C6B . 1.382(7) ?
C5C C6C . 1.393(7) ?
C5D C6D . 1.392(7) ?
C6A H6A . 0.9500 ?
C6B H6B . 0.9500 ?
C6C H6C . 0.9500 ?
C6D H6D . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1A H1A O2B 3 0.99(3) 1.64(3) 2.617(5) 168(6) yes
O1B H1B O2A 3_445 0.98(3) 1.65(3) 2.626(5) 177(7) yes
O1C H1C O2D 3_445 0.98(3) 1.68(3) 2.631(5) 163(5) yes
O1D H1D O2C 3 0.96(3) 1.69(3) 2.630(5) 165(5) yes
O1W H1WA O6W . 0.96(3) 1.94(3) 2.899(5) 179(5) yes
O1W H1WB O4B 1_655 0.95(3) 1.98(3) 2.920(5) 167(5) yes
O2W H2WA O3A . 0.95(3) 1.93(3) 2.865(5) 166(5) yes
O2W H2WB O4D . 0.97(3) 1.92(3) 2.843(5) 158(5) yes
O3A H3A O3B . 0.99(3) 1.76(3) 2.743(5) 172(7) yes
O3B H3B O1W . 0.96(3) 1.70(3) 2.657(5) 170(6) yes
O3C H3C O3D 1_455 0.95(3) 1.80(3) 2.750(4) 175(5) yes
O3D H3D O3W 1_655 0.95(3) 1.64(3) 2.582(5) 168(6) yes
O3W H3WA N3 . 0.97(3) 2.68(3) 3.610(6) 161(6) yes
O3W H3WA N4 . 0.97(3) 1.85(3) 2.784(6) 162(6) yes
O3W H3WB O4B 2_564 0.95(3) 2.21(5) 2.998(6) 140(5) yes
O3W H3WB O4D . 0.95(3) 2.37(6) 2.942(5) 119(5) yes
O4A H4A O2W 1_655 0.95(3) 1.76(3) 2.690(5) 166(6) yes
O4B H4B O4A 1_455 0.98(3) 1.74(3) 2.701(5) 165(6) yes
O4C H4C O5W . 0.95(3) 1.71(3) 2.607(5) 154(5) yes
O4D H4D O4C . 0.93(2) 1.75(3) 2.672(4) 169(4) yes
O4W H4WA N2 3_545 0.97(3) 2.01(4) 2.918(6) 156(5) yes
O4W H4WB O2A 2_564 0.94(3) 2.04(3) 2.936(6) 158(5) yes
O5W H5WA O4W . 0.96(3) 1.85(3) 2.773(5) 162(6) yes
O5W H5WB O3C 1_655 0.95(3) 1.95(3) 2.901(5) 172(6) yes
O6W H6WA N3 2_665 0.96(3) 1.97(3) 2.885(6) 159(5) yes
O6W H6WB O2D 2_565 0.96(3) 1.95(3) 2.876(5) 161(5) yes
N1 H1 O6W 3_455 0.98(3) 1.86(3) 2.837(6) 172(5) yes
N6 H6E O2W . 0.95(3) 2.11(3) 3.065(5) 177(6) yes
N6 H6F O4W 2_565 0.96(3) 2.07(3) 2.973(7) 157(5) 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
O3A C3A C4A C5A . . . . 179.5(4) ?
O3B C3B C4B C5B . . . . -179.7(4) ?
O3C C3C C4C C5C . . . . 179.7(4) ?
O3D C3D C4D C5D . . . . 179.7(4) ?
O4A C5A C6A C1A . . . . -179.1(4) ?
O4B C5B C6B C1B . . . . -179.9(5) ?
O4C C5C C6C C1C . . . . 178.9(4) ?
O4D C5D C6D C1D . . . . -178.9(4) ?
N1 N2 N3 N4 . . . . 0.3(5) ?
N2 N1 C5 N4 . . . . 0.4(5) ?
N2 N1 C5 N6 . . . . -178.6(5) ?
N2 N3 N4 C5 . . . . 0.0(5) ?
N3 N4 C5 N1 . . . . -0.2(5) ?
N3 N4 C5 N6 . . . . 178.7(6) ?
C1A C2A C3A O3A . . . . -179.5(5) ?
C1A C2A C3A C4A . . . . -0.5(9) ?
C1B C2B C3B O3B . . . . 179.6(4) ?
C1B C2B C3B C4B . . . . 0.6(9) ?
C1C C2C C3C O3C . . . . -179.9(4) ?
C1C C2C C3C C4C . . . . -0.6(8) ?
C1D C2D C3D O3D . . . . -179.6(4) ?
C1D C2D C3D C4D . . . . 0.5(8) ?
C2A C1A C6A C5A . . . . -1.1(9) ?
C2A C1A C7A O1A . . . . -177.7(5) ?
C2A C1A C7A O2A . . . . 2.1(9) ?
C2A C3A C4A C5A . . . . 0.6(9) ?
C2B C1B C6B C5B . . . . 0.9(9) ?
C2B C1B C7B O1B . . . . -172.0(5) ?
C2B C1B C7B O2B . . . . 7.9(9) ?
C2B C3B C4B C5B . . . . -0.7(9) ?
C2C C1C C6C C5C . . . . 1.2(8) ?
C2C C1C C7C O1C . . . . -174.3(5) ?
C2C C1C C7C O2C . . . . 5.1(8) ?
C2C C3C C4C C5C . . . . 0.5(8) ?
C2D C1D C6D C5D . . . . -1.1(8) ?
C2D C1D C7D O1D . . . . -178.2(5) ?
C2D C1D C7D O2D . . . . 2.8(8) ?
C2D C3D C4D C5D . . . . -0.4(8) ?
C3A C4A C5A O4A . . . . 179.4(4) ?
C3A C4A C5A C6A . . . . -1.0(9) ?
C3B C4B C5B O4B . . . . 179.7(4) ?
C3B C4B C5B C6B . . . . 0.9(9) ?
C3C C4C C5C O4C . . . . -179.7(4) ?
C3C C4C C5C C6C . . . . 0.5(8) ?
C3D C4D C5D O4D . . . . 179.6(5) ?
C3D C4D C5D C6D . . . . -0.4(8) ?
C4A C5A C6A C1A . . . . 1.2(8) ?
C4B C5B C6B C1B . . . . -1.0(9) ?
C4C C5C C6C C1C . . . . -1.3(8) ?
C4D C5D C6D C1D . . . . 1.1(8) ?
C5 N1 N2 N3 . . . . -0.4(5) ?
C6A C1A C2A C3A . . . . 0.8(9) ?
C6A C1A C7A O1A . . . . 2.4(8) ?
C6A C1A C7A O2A . . . . -177.8(5) ?
C6B C1B C2B C3B . . . . -0.7(9) ?
C6B C1B C7B O1B . . . . 8.8(9) ?
C6B C1B C7B O2B . . . . -171.4(5) ?
C6C C1C C2C C3C . . . . -0.2(7) ?
C6C C1C C7C O1C . . . . 6.0(8) ?
C6C C1C C7C O2C . . . . -174.6(5) ?
C6D C1D C2D C3D . . . . 0.3(8) ?
C6D C1D C7D O1D . . . . 3.8(7) ?
C6D C1D C7D O2D . . . . -175.3(5) ?
C7A C1A C2A C3A . . . . -179.1(5) ?
C7A C1A C6A C5A . . . . 178.8(5) ?
C7B C1B C2B C3B . . . . -180.0(5) ?
C7B C1B C6B C5B . . . . -179.8(5) ?
C7C C1C C2C C3C . . . . -179.9(5) ?
C7C C1C C6C C5C . . . . -179.1(5) ?
C7D C1D C2D C3D . . . . -177.7(5) ?
C7D C1D C6D C5D . . . . 177.0(5) ?
_cod_database_fobs_code 2022622