#------------------------------------------------------------------------------
#$Date: 2024-04-06 01:41:48 +0200 (Sat, 06 Apr 2024) $
#$Revision: 291113 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023037.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_2023037
loop_
_publ_author_name
'Naghiyev, Farid N.'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'Mamedov, Huseyn M.'
'Bhattarai, Ajaya'
'Khalilov, Ali N.'
'Mamedov, İbrahim G'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
4-oxo-3-phenyl-2-sulfanyl-idene-5-(thio-phen-2-yl)-3,4,7,8,9,10-hexa-hydro-2H-pyrido[1,6-a:2,3-d']di-pyrimidine-6-carbo-nitrile.
;
_journal_coeditor_code TX2082
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 325
_journal_page_last 329
_journal_paper_doi 10.1107/S2056989024001658
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C21 H15 N5 O S2'
_chemical_formula_moiety 'C21 H15 N5 O S2'
_chemical_formula_sum 'C21 H15 N5 O S2'
_chemical_formula_weight 417.50
_chemical_name_systematic
4-Oxo-3-phenyl-2-sulfanylidene-5-(thiophen-2-yl)-3,4,7,8,9,10-hexahydro-2H-pyrido[1,6-a:2,3-d']dipyrimidine-6-carbonitrile
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2013
_cell_angle_alpha 90
_cell_angle_beta 97.1649(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.63465(3)
_cell_length_b 18.02763(13)
_cell_length_c 18.40115(12)
_cell_measurement_reflns_used 25424
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.54
_cell_measurement_theta_min 2.43
_cell_volume 1854.58(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0318
_diffrn_reflns_av_unetI/netI 0.0151
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 39427
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.786
_diffrn_reflns_theta_min 3.445
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 2.805
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.495
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.495
_exptl_crystal_description needle
_exptl_crystal_F_000 864
_exptl_crystal_size_max 0.31
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.455
_refine_diff_density_min -0.345
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.089
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 299
_refine_ls_number_reflns 3946
_refine_ls_number_restraints 16
_refine_ls_restrained_S_all 1.097
_refine_ls_R_factor_all 0.0474
_refine_ls_R_factor_gt 0.0468
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+1.7979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1296
_refine_ls_wR_factor_ref 0.1300
_reflns_number_gt 3842
_reflns_number_total 3946
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2082sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023037.cif.'
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2023037
_cod_database_fobs_code 2023037
_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 0.477
_shelx_estimated_absorpt_t_max 0.872
_shelx_hkl_file
;
0 0 -1 0.45 0.11
0 0 -2 2194.73 57.05
0 0 -2 2114.37 56.95
0 0 -3 0.78 0.31
0 0 -4 1924.13 53.30
0 0 -4 2041.45 53.19
0 0 -5 0.35 0.55
0 0 -5 0.76 0.48
0 0 -6 1159.29 31.98
0 0 -7 0.69 0.75
0 0 -8 11.29 1.28
0 0 -9 0.86 0.80
0 0 -10 2.98 0.94
0 0 -11 0.11 0.75
0 0 -12 28.78 1.33
0 0 -12 30.15 1.33
0 0 -12 31.48 2.68
0 0 -12 29.51 1.30
0 0 -13 0.23 0.43
0 0 -13 0.25 0.42
0 0 -13 0.50 0.38
0 0 -13 0.42 0.79
0 0 -13 -0.12 0.65
0 0 -13 0.30 0.42
0 0 -14 376.66 11.13
0 0 -14 392.57 11.04
0 0 -14 405.75 13.95
0 0 -14 385.48 11.02
0 0 -14 394.11 11.00
0 0 14 377.94 13.39
0 0 -14 380.76 13.21
0 0 -15 0.29 0.53
0 0 -15 0.20 0.54
0 0 -15 0.23 0.48
0 0 15 0.44 0.71
0 0 -15 0.33 0.87
0 0 -15 1.46 0.89
0 0 -15 0.42 0.42
0 0 15 0.03 0.45
0 0 -15 -0.30 1.02
0 0 -16 124.45 4.25
0 0 -16 125.82 6.61
0 0 -16 123.82 6.02
0 0 16 124.15 6.28
0 0 16 141.17 4.35
0 0 -16 111.55 6.28
0 0 17 0.48 0.45
0 0 -17 0.94 0.60
0 0 -17 -0.17 0.78
0 0 17 -0.15 0.73
0 0 -17 0.67 0.40
0 0 18 16.34 1.04
0 0 -18 18.60 1.24
0 0 -18 17.25 1.24
0 0 -18 17.99 1.27
0 0 -19 -0.47 0.51
0 0 -19 0.25 0.60
0 0 -19 0.07 0.62
0 0 -19 -0.19 0.57
0 0 -19 0.66 0.57
0 0 -20 11.77 0.83
0 0 -20 12.10 0.97
0 0 -20 10.78 0.94
0 0 -20 12.27 0.97
0 0 -20 11.07 0.93
0 0 -21 -0.09 0.30
0 0 -21 0.56 0.46
0 0 -21 -0.11 0.50
0 0 -21 0.68 0.47
0 0 -21 0.52 0.44
0 0 -22 7.34 0.64
0 0 -22 7.36 0.59
0 0 -23 0.22 0.25
0 -1 0 2.04 0.17
0 1 0 1.94 0.17
0 1 -1 540.49 14.31
0 1 -1 517.76 14.32
0 -1 -1 544.97 14.44
0 -1 1 553.78 14.44
0 1 -2 60.24 1.84
0 -1 -2 57.35 1.94
0 -1 -3 218.95 6.48
0 1 -3 227.89 6.35
0 1 -4 970.22 26.09
0 1 -4 948.75 26.37
0 -1 -4 977.01 26.29
0 1 -5 1011.39 27.65
0 1 -5 998.80 27.98
0 -1 -5 1048.53 27.90
0 1 -6 526.21 14.60
0 1 -6 504.36 14.97
0 -1 -6 517.12 14.84
0 1 -7 286.41 8.49
0 1 -7 275.63 8.92
0 -1 -7 272.36 8.97
0 -1 -7 277.13 8.74
0 1 -8 328.75 10.51
0 -1 -8 332.11 10.61
0 1 -8 327.03 10.03
0 1 -9 230.41 8.06
0 -1 -9 220.77 8.05
0 1 -9 231.91 7.58
0 -1 -10 1.22 0.80
0 1 -10 0.99 0.85
0 1 -10 1.91 0.93
0 1 -11 16.58 1.73
0 -1 -11 21.27 2.08
0 1 -11 21.44 2.03
0 -1 -11 20.63 1.84
0 1 -11 17.81 1.80
0 -1 -12 406.19 13.21
0 1 -12 397.78 13.13
0 -1 -12 377.30 10.56
0 1 -12 371.72 12.55
0 -1 12 388.95 12.76
0 1 -12 383.14 10.87
0 -1 -12 384.92 12.39
0 1 -12 405.60 12.60
0 1 -12 365.67 10.57
0 1 -12 370.71 10.57
0 -1 -12 375.29 10.62
0 -1 -13 1.80 0.48
0 1 -13 0.71 0.73
0 1 -13 1.69 0.99
0 -1 -13 3.28 1.21
0 -1 13 2.66 1.02
0 1 -13 1.71 0.49
0 1 -13 1.14 0.60
0 -1 -13 1.04 0.47
0 -1 -13 1.69 1.13
0 1 -13 2.57 1.24
0 1 -13 1.63 0.48
0 1 -13 2.24 0.51
0 -1 -13 1.65 0.54
0 1 -13 1.40 0.46
0 -1 -13 1.75 0.45
0 1 -13 1.58 0.42
0 -1 -14 106.56 3.64
0 -1 -14 105.42 5.28
0 1 -14 120.61 6.00
0 1 -14 115.30 5.50
0 -1 14 111.81 5.67
0 1 14 104.67 5.39
0 -1 -14 104.12 3.75
0 1 -14 115.53 4.03
0 1 -14 118.12 3.88
0 1 -14 126.87 5.81
0 -1 -14 107.87 5.40
0 1 -14 117.91 3.78
0 -1 -14 107.63 3.70
0 1 -14 116.95 3.72
0 1 14 104.11 3.69
0 1 -14 117.03 3.70
0 -1 -14 104.42 3.66
0 -1 -14 106.07 5.76
0 -1 -15 101.88 5.57
0 -1 -15 92.16 5.27
0 1 -15 99.18 5.50
0 -1 15 99.24 5.38
0 1 15 89.02 5.03
0 1 -15 97.53 5.05
0 -1 -15 88.26 4.85
0 1 -15 96.14 3.28
0 -1 -15 90.08 3.28
0 1 15 96.24 3.35
0 1 -15 98.72 3.33
0 -1 -15 92.32 3.34
0 1 -15 98.71 3.35
0 1 -15 96.51 5.28
0 -1 -15 94.34 5.17
0 -1 -15 95.03 3.31
0 1 -15 92.48 3.43
0 1 -15 95.44 3.64
0 1 -16 45.27 3.31
0 -1 -16 45.31 3.64
0 1 -16 50.96 3.86
0 -1 16 46.20 3.56
0 1 16 48.18 3.54
0 -1 -16 35.94 3.01
0 -1 -16 46.37 2.07
0 1 -16 49.44 2.08
0 1 -16 54.13 3.90
0 -1 -16 49.44 3.70
0 1 -16 48.89 2.16
0 -1 16 52.57 2.13
0 1 16 48.59 2.06
0 1 -16 47.53 2.00
0 -1 -16 42.56 3.60
0 -1 -17 2.46 0.68
0 1 -17 2.72 0.71
0 1 17 2.15 0.51
0 -1 17 1.46 0.49
0 -1 -17 2.02 1.10
0 1 -17 2.86 1.20
0 -1 17 3.09 1.04
0 1 17 3.83 1.14
0 1 -17 2.10 0.86
0 -1 -17 3.11 1.22
0 -1 -17 3.11 1.28
0 -1 18 3.88 0.59
0 -1 -18 3.02 0.60
0 1 18 2.52 0.50
0 -1 -18 3.43 0.73
0 -1 -18 2.03 0.62
0 -1 -18 2.55 0.72
0 1 -18 4.65 0.77
0 -1 -19 120.87 4.14
0 -1 -19 131.83 4.27
0 -1 -19 133.68 4.33
0 1 -19 126.81 4.33
0 -1 -19 127.64 4.32
0 -1 -19 129.42 4.33
0 1 -19 125.35 4.26
0 1 -20 5.17 0.63
0 -1 -20 4.06 0.55
0 -1 -20 3.55 0.65
0 -1 -20 4.20 0.70
0 1 -20 5.56 0.75
0 -1 -20 4.41 0.65
0 -1 -20 3.50 0.65
0 1 -20 5.14 0.70
0 1 -21 29.79 1.29
0 -1 -21 28.79 1.21
0 -1 -21 33.00 1.47
0 -1 -21 34.63 1.51
0 -1 -21 34.13 1.47
0 1 -21 32.12 1.47
0 1 -21 31.24 1.41
0 -1 -21 35.18 1.52
0 -1 -22 4.77 0.52
0 -1 -22 5.24 0.55
0 1 -22 4.99 0.51
0 -1 -22 4.80 0.50
0 -1 -22 5.06 0.53
0 1 -23 34.50 1.23
0 -1 -23 38.93 1.29
0 1 -23 36.63 1.27
0 -1 -23 37.04 1.27
0 -2 0 2500.76 65.95
0 2 0 2471.45 65.95
0 2 -1 112.68 3.34
0 2 -1 116.98 3.26
0 -2 -1 102.40 3.45
0 -2 -1 106.30 3.45
0 2 -1 123.12 3.50
0 -2 1 122.31 3.49
0 2 -1 122.31 3.25
0 -2 -2 325.25 9.10
0 2 -2 327.18 8.86
0 2 -2 313.68 8.88
0 -2 2 332.14 9.11
0 -2 -3 69.65 2.50
0 2 -3 69.84 2.31
0 -2 3 72.33 2.53
0 2 -4 2416.85 64.90
0 -2 -4 2463.36 64.82
0 -2 -4 2421.97 64.49
0 2 -4 2401.66 64.55
0 2 -5 81.58 3.17
0 2 -5 82.96 2.90
0 -2 -5 79.32 2.82
0 -2 -5 83.14 3.08
0 2 -6 204.86 6.58
0 -2 -6 189.72 6.08
0 2 -6 207.31 6.22
0 -2 -6 193.72 6.39
0 2 -7 62.23 3.00
0 2 -7 63.59 2.73
0 -2 -7 67.94 2.72
0 -2 -7 68.63 2.98
0 2 -8 453.56 13.38
0 -2 -8 462.61 13.31
0 2 -8 441.93 13.64
0 2 -8 463.97 13.91
0 -2 -8 436.93 13.95
0 -2 -8 460.82 13.71
0 -2 -9 463.80 13.77
0 2 -9 469.13 13.92
0 2 -9 453.13 14.16
0 -2 -9 455.95 14.58
0 2 -9 460.76 14.45
0 -2 -9 475.81 14.28
0 2 -10 601.45 17.66
0 -2 -10 603.88 17.52
0 -2 -10 600.70 18.38
0 2 -10 599.54 18.26
0 -2 10 575.20 17.97
0 2 -10 577.80 17.85
0 -2 -11 15.70 1.62
0 2 -11 14.01 1.68
0 2 -11 11.27 1.55
0 -2 -11 12.28 1.67
0 -2 11 13.74 1.63
0 2 -11 10.93 1.50
0 -2 -12 17.73 2.06
0 -2 -12 18.41 1.06
0 2 -12 23.94 1.15
0 2 -12 21.78 1.07
0 -2 -12 19.46 1.09
0 2 -12 22.36 2.25
0 2 -12 23.91 2.13
0 -2 12 23.22 2.19
0 -2 -12 18.51 1.22
0 2 -12 18.34 1.13
0 -2 -12 18.05 1.09
0 2 -12 19.94 1.21
0 -2 -12 18.55 1.89
0 2 -12 20.67 2.08
0 2 -12 20.93 1.05
0 -2 -12 18.86 1.01
0 2 -12 20.57 1.08
0 2 13 5.87 0.64
0 -2 -13 4.52 0.59
0 2 -13 4.98 0.55
0 2 -13 4.32 0.57
0 -2 -13 3.75 0.61
0 2 -13 4.42 0.63
0 -2 -13 4.14 1.21
0 2 -13 3.35 1.24
0 2 -13 4.70 1.24
0 -2 13 5.65 1.28
0 2 -13 4.54 1.10
0 -2 -13 4.56 1.30
0 2 -13 4.36 0.63
0 2 -13 4.84 0.72
0 2 -13 4.03 0.61
0 2 -13 4.13 0.55
0 -2 -13 3.98 0.57
0 2 -14 0.66 0.46
0 -2 -14 0.43 0.47
0 2 -14 0.27 0.87
0 -2 -14 1.06 1.01
0 -2 -14 0.16 0.91
0 2 -14 1.04 0.85
0 2 -14 -0.16 0.91
0 -2 14 1.01 0.83
0 2 -14 0.43 0.58
0 2 -14 0.23 0.46
0 -2 -14 0.64 1.03
0 2 -14 -0.27 1.21
0 2 -14 0.53 0.50
0 -2 -14 1.86 0.61
0 2 -14 0.61 0.48
0 2 -14 0.35 0.46
0 2 14 0.49 0.43
0 -2 -14 0.55 0.45
0 2 -14 -0.03 0.39
0 -2 -15 71.87 4.68
0 2 -15 78.84 4.68
0 -2 -15 62.70 4.32
0 2 15 58.06 3.99
0 2 -15 79.20 4.46
0 -2 15 75.76 4.62
0 -2 -15 67.31 4.09
0 2 -15 76.43 3.06
0 2 -15 80.20 2.95
0 -2 -15 68.08 4.32
0 2 -15 86.05 4.89
0 2 -15 75.69 2.82
0 2 -15 75.11 2.73
0 2 -15 74.15 2.68
0 2 15 70.89 2.72
0 2 -15 76.90 2.77
0 -2 -15 71.60 2.73
0 2 16 16.03 1.07
0 2 -16 15.91 1.03
0 2 -16 16.24 1.10
0 -2 -16 16.39 2.24
0 -2 -16 12.84 2.00
0 2 -16 16.91 2.23
0 -2 16 17.92 2.20
0 2 -16 16.06 1.97
0 -2 -16 12.61 1.70
0 2 16 13.54 1.83
0 2 -16 16.08 1.12
0 -2 -16 15.56 1.13
0 2 -16 17.83 1.12
0 2 -16 17.99 1.19
0 -2 -16 13.81 2.09
0 2 -16 17.27 2.34
0 2 -16 17.11 1.21
0 2 -16 13.76 1.27
0 2 -17 4.68 1.38
0 -2 -17 5.70 1.51
0 -2 -17 7.98 1.62
0 -2 17 5.70 1.34
0 2 17 6.96 1.36
0 2 -17 6.05 1.22
0 -2 -17 6.87 0.85
0 2 -17 6.37 0.79
0 2 17 5.98 0.68
0 -2 17 6.47 0.74
0 2 -17 5.98 0.66
0 -2 -17 7.21 0.78
0 2 -17 6.09 0.80
0 -2 -17 5.94 1.56
0 -2 -17 7.26 0.84
0 2 -17 6.53 0.84
0 -2 -18 25.84 1.31
0 -2 18 22.75 1.26
0 2 18 23.97 1.26
0 -2 -18 24.58 1.36
0 2 -18 25.27 1.44
0 -2 -18 27.52 1.49
0 -2 -18 26.18 1.50
0 2 -18 22.75 1.41
0 -2 -19 27.54 1.36
0 -2 -19 25.90 1.48
0 2 -19 28.15 1.50
0 2 -19 25.61 1.48
0 -2 -19 29.75 1.52
0 2 -19 26.21 1.52
0 -2 -19 27.39 1.50
0 2 -19 26.52 1.47
0 -2 -19 29.42 1.58
0 -2 -20 61.81 2.30
0 -2 -20 69.01 2.57
0 2 -20 67.30 2.54
0 2 -20 69.40 2.54
0 -2 -20 71.63 2.56
0 -2 -20 67.72 2.54
0 2 -20 67.10 2.59
0 2 -20 68.01 2.50
0 -2 -20 66.20 2.58
0 2 -21 1.34 0.38
0 2 -21 1.97 0.50
0 -2 -21 1.43 0.51
0 2 -21 2.31 0.56
0 -2 -21 0.97 0.48
0 -2 -21 1.79 0.46
0 2 -21 0.93 0.46
0 -2 -21 1.12 0.53
0 2 -22 0.33 0.20
0 -2 -22 0.93 0.36
0 2 -22 0.99 0.39
0 2 -22 1.10 0.38
0 -2 -22 1.33 0.39
0 -2 -22 1.27 0.41
0 -2 -22 1.22 0.31
0 2 -22 1.29 0.38
0 2 -23 3.72 0.32
0 -3 0 2.05 0.41
0 3 0 1.80 0.39
0 3 -1 52.33 1.67
0 3 -1 53.95 1.95
0 -3 -1 51.59 1.93
0 -3 1 53.55 1.95
0 -3 -1 51.66 1.96
0 -3 2 2349.40 61.40
0 -3 -2 2209.66 61.35
0 3 -2 2385.57 61.40
0 -3 -2 2284.78 61.39
0 3 -2 2304.86 61.04
0 3 -2 2276.54 61.15
0 -3 3 791.03 21.53
0 -3 -3 787.67 21.49
0 3 -3 776.94 21.15
0 3 -3 778.95 21.18
0 -3 4 9.54 0.92
0 -3 -4 7.75 0.82
0 -3 -4 7.76 0.68
0 3 -4 9.69 0.78
0 -3 -5 3.42 0.66
0 3 -5 3.43 0.71
0 -3 5 2.90 0.66
0 3 -5 4.39 0.68
0 -3 -5 3.75 0.59
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-6 -7 4 1.71 0.61
-6 7 4 0.86 0.31
-6 7 4 1.01 0.45
-6 -7 4 0.84 0.37
-6 7 3 0.15 0.37
-6 7 3 0.54 0.39
-6 -7 3 0.64 0.50
-6 7 3 0.47 0.36
-6 7 3 0.15 0.32
-6 -7 3 1.05 0.40
-6 -7 3 0.06 0.56
-6 7 3 0.39 0.30
-6 7 3 0.91 0.47
-6 7 3 0.30 0.43
-6 -7 3 0.39 0.49
-6 -7 3 -0.08 0.57
-6 -7 3 0.45 0.50
-6 -7 3 0.23 0.26
-6 7 2 0.25 0.38
-6 7 2 0.02 0.38
-6 -7 2 0.41 0.52
-6 7 2 0.05 0.35
-6 7 2 -0.03 0.34
-6 -7 2 -0.09 0.41
-6 -7 2 0.09 0.27
-6 7 2 0.20 0.40
-6 -7 2 0.09 0.51
-6 -7 2 0.37 0.56
-6 -7 2 0.41 0.45
-6 -7 2 0.03 0.55
-6 7 2 0.11 0.31
-6 7 2 0.15 0.47
-6 7 1 80.39 2.44
-6 7 1 81.46 2.49
-6 -7 1 83.90 2.80
-6 7 1 80.38 2.50
-6 7 1 85.95 2.46
-6 -7 1 76.72 2.45
-6 -7 1 69.12 2.46
-6 -7 1 82.36 2.68
-6 7 1 87.21 2.51
-6 -7 1 76.73 2.55
-6 -7 1 79.09 2.67
-6 7 1 85.65 2.65
-6 -7 1 82.90 2.74
-6 7 1 71.02 2.33
-6 7 0 3.29 0.45
-6 -7 0 3.89 0.61
-6 -7 0 4.02 0.51
-6 -7 0 4.59 0.68
-6 7 0 3.19 0.44
-6 7 0 3.48 0.47
-6 7 0 2.96 0.41
-6 -7 0 3.94 0.65
-6 7 0 3.44 0.51
-6 -7 -1 32.79 1.47
-6 -7 -1 37.29 1.50
-6 7 -1 32.94 1.24
-6 -7 -1 34.39 1.40
-6 -7 -1 36.62 1.53
-6 7 -1 38.43 1.44
-6 -7 -1 27.93 1.35
-6 7 -1 33.83 1.27
-6 7 -1 35.12 1.33
-6 7 -1 35.62 1.31
-6 7 -1 39.08 1.31
-6 -7 -2 6.56 0.72
-6 -7 -2 7.95 0.65
-6 7 -2 6.95 0.53
-6 7 -2 8.70 0.62
-6 -7 -2 7.83 0.74
-6 -7 -2 6.59 0.69
-6 -7 -2 7.47 0.67
-6 7 -2 7.17 0.52
-6 -7 -2 8.11 0.69
-6 7 -2 7.29 0.55
-6 7 -2 7.02 0.55
-6 7 -2 7.64 0.54
-6 -7 -3 1.33 0.52
-6 -7 -3 1.89 0.42
-6 7 -3 1.23 0.38
-6 -7 -3 1.80 0.52
-6 7 -3 1.29 0.35
-6 -7 -3 1.91 0.44
-6 7 -3 1.42 0.36
-6 7 -3 1.76 0.38
-6 -7 -3 2.25 0.54
-6 -7 -3 0.92 0.38
-6 7 -3 0.98 0.31
-6 -7 -3 1.44 0.47
-6 -7 -4 6.03 0.63
-6 7 -4 6.06 0.49
-6 -7 -4 6.00 0.62
-6 -7 -4 6.67 0.63
-6 7 -4 5.78 0.42
-6 -7 -4 5.31 0.62
-6 -7 -5 20.22 0.95
-6 7 -5 21.68 0.95
-6 -7 -5 20.21 1.01
-6 -7 -6 5.41 0.50
-6 -7 -6 4.45 0.51
-6 -7 -7 97.85 2.78
-6 -7 -7 89.97 2.76
-6 -7 -7 93.67 2.82
-6 -8 12 6.37 0.39
-6 8 12 6.21 0.34
-6 -8 11 32.18 1.16
-6 8 11 40.30 1.20
-6 -8 10 0.65 0.31
-6 8 10 -0.02 0.27
-6 -8 9 7.79 0.49
-6 -8 9 8.68 0.63
6 8 -9 8.95 0.49
-6 -8 9 8.24 0.66
-6 -8 9 8.31 0.69
-6 8 9 8.73 0.54
-6 -8 8 36.14 1.20
-6 -8 8 38.18 1.30
-6 -8 8 38.15 1.47
-6 -8 8 42.09 1.44
-6 -8 8 42.09 1.46
-6 8 8 38.89 1.27
-6 8 7 4.65 0.49
-6 -8 7 2.26 0.53
-6 -8 7 1.98 0.35
-6 8 7 4.08 0.37
-6 -8 7 2.53 0.55
-6 -8 7 2.01 0.55
-6 8 7 4.08 0.47
-6 8 7 3.66 0.45
-6 8 7 2.69 0.31
-6 -8 7 2.20 0.45
-6 8 6 39.77 1.40
-6 -8 6 33.88 1.35
-6 8 6 38.16 1.49
-6 8 6 36.35 1.22
-6 -8 6 32.84 1.45
-6 -8 6 37.71 1.45
-6 8 6 36.19 1.37
-6 8 6 34.71 1.28
-6 8 6 31.94 1.19
-6 -8 6 36.81 1.48
-6 -8 6 35.65 1.60
-6 8 5 22.01 0.99
-6 8 5 20.27 1.05
-6 8 5 20.24 0.87
-6 -8 5 20.72 1.02
-6 8 5 21.57 0.98
-6 -8 5 22.52 1.02
-6 8 5 19.71 0.92
-6 8 5 18.89 0.84
-6 -8 5 22.79 1.18
-6 -8 5 24.63 1.28
-6 -8 4 59.06 2.22
-6 -8 4 57.98 2.17
-6 -8 4 59.80 2.14
-6 -8 4 51.20 1.86
-6 8 4 61.33 1.83
-6 -8 4 46.15 1.74
-6 8 4 59.55 1.94
-6 -8 4 54.57 2.01
-6 8 4 56.40 1.89
-6 8 4 55.60 1.79
-6 8 4 62.23 2.07
-6 -8 3 20.78 1.19
-6 -8 3 20.80 1.14
-6 8 3 17.33 0.83
-6 -8 3 18.35 0.86
-6 -8 3 18.81 1.02
-6 -8 3 18.82 0.99
-6 8 3 17.90 0.88
-6 -8 3 18.66 1.06
-6 8 3 17.05 0.87
-6 8 3 16.80 0.80
-6 8 3 18.12 0.97
-6 -8 2 0.77 0.55
-6 8 2 0.14 0.26
-6 8 2 0.11 0.41
-6 8 2 0.50 0.39
-6 -8 2 0.16 0.36
-6 -8 2 0.25 0.39
-6 -8 2 0.35 0.54
-6 8 2 0.33 0.32
-6 8 2 0.25 0.37
-6 8 2 0.34 0.33
-6 -8 2 0.14 0.53
-6 -8 2 0.32 0.52
-6 -8 1 0.20 0.37
-6 -8 1 1.38 0.46
-6 8 1 1.77 0.42
-6 -8 1 1.02 0.53
-6 -8 1 1.59 0.59
-6 8 1 0.75 0.29
-6 8 1 0.77 0.33
-6 8 1 0.72 0.40
-6 8 1 1.46 0.34
-6 -8 1 0.98 0.57
-6 -8 0 24.84 1.24
-6 -8 0 26.80 1.09
-6 -8 0 29.55 1.37
-6 -8 0 29.93 1.33
-6 8 0 26.61 1.02
-6 8 0 31.38 1.15
-6 -8 0 30.97 1.45
-6 8 0 32.33 1.12
-6 8 0 31.10 1.26
-6 -8 -1 22.73 1.18
-6 -8 -1 26.75 1.16
-6 8 -1 21.07 0.88
-6 -8 -1 22.46 0.98
-6 -8 -1 28.04 1.23
-6 8 -1 25.31 1.07
-6 -8 -1 19.49 1.03
-6 8 -1 22.17 0.94
-6 8 -1 23.02 0.99
-6 8 -1 23.60 0.94
-6 -8 -2 53.41 1.98
-6 -8 -2 55.38 1.88
-6 8 -2 48.26 1.67
-6 -8 -2 60.91 1.99
-6 -8 -2 56.31 1.97
-6 8 -2 51.36 1.75
-6 8 -2 57.01 1.74
-6 -8 -2 53.54 1.83
-6 8 -2 54.45 1.74
-6 8 -2 56.61 1.87
-6 -8 -2 47.97 1.90
-6 8 -3 1.44 0.36
-6 -8 -3 1.20 0.49
-6 -8 -3 1.50 0.38
-6 -8 -3 1.76 0.51
-6 -8 -3 1.75 0.39
-6 8 -3 1.46 0.31
-6 8 -3 1.29 0.33
-6 -8 -3 2.19 0.42
-6 8 -3 1.79 0.34
-6 -8 -3 1.91 0.51
-6 -8 -4 33.77 1.30
-6 -8 -4 33.10 1.26
-6 8 -4 31.32 1.09
-6 -8 -4 34.14 1.28
-6 -8 -4 29.13 1.24
-6 8 -4 30.85 1.11
-6 -8 -5 0.81 0.35
-6 8 -5 0.18 0.42
-6 -8 -5 0.25 0.37
-6 8 -5 -0.46 0.70
-6 -8 -6 4.04 0.42
-6 -8 -6 5.03 0.40
-6 -8 -7 2.38 0.26
-6 -8 -7 2.48 0.28
-6 9 11 1.48 0.20
-6 9 10 57.20 1.81
-6 -9 10 61.52 1.88
-6 -9 10 59.73 1.84
6 9 -9 51.43 1.66
-6 -9 9 55.55 1.80
-6 9 9 56.69 1.69
-6 -9 9 55.62 1.81
-6 -9 8 57.87 1.83
-6 -9 8 56.82 1.93
-6 9 8 56.81 1.75
-6 -9 8 56.03 1.90
-6 -9 8 61.37 1.88
-6 -9 7 5.34 0.52
-6 -9 7 4.22 0.51
-6 -9 7 4.23 0.37
-6 9 7 3.93 0.28
-6 -9 7 5.10 0.49
-6 -9 7 6.32 0.58
-6 -9 6 2.91 0.60
-6 9 6 3.77 0.47
-6 -9 6 2.89 0.38
-6 -9 6 3.38 0.50
-6 9 6 3.93 0.50
-6 9 6 3.11 0.29
-6 9 5 57.60 1.90
-6 -9 5 53.44 1.79
-6 9 5 50.36 1.73
-6 9 5 46.16 1.58
-6 -9 5 59.55 2.04
-6 -9 5 62.41 2.10
-6 -9 4 19.51 1.02
-6 -9 4 16.86 0.83
-6 9 4 19.67 0.96
-6 9 4 18.89 0.87
-6 -9 4 18.46 0.95
-6 9 4 17.17 0.86
-6 9 4 16.89 0.73
-6 -9 4 21.88 1.21
-6 -9 4 22.46 1.14
-6 -9 3 8.04 0.52
-6 -9 3 10.11 0.71
-6 -9 3 9.84 0.74
-6 -9 3 12.21 0.93
-6 -9 3 11.82 0.84
-6 9 3 10.98 0.62
-6 -9 3 9.96 0.76
-6 9 3 9.20 0.64
-6 9 3 9.30 0.52
-6 9 3 10.75 0.69
-6 9 2 19.52 0.94
-6 -9 2 18.91 1.07
-6 -9 2 20.47 1.10
-6 -9 2 19.64 1.04
-6 9 2 18.26 0.85
-6 -9 2 20.57 1.10
-6 9 2 18.17 0.87
-6 9 2 16.42 0.74
-6 -9 2 16.76 0.81
-6 9 1 0.96 0.36
-6 -9 1 1.53 0.57
-6 -9 1 1.43 0.36
-6 9 1 1.18 0.31
-6 9 1 0.98 0.39
-6 9 1 1.62 0.34
-6 -9 1 0.85 0.57
-6 -9 1 1.34 0.38
-6 -9 0 0.80 0.37
-6 -9 0 0.60 0.39
-6 -9 0 1.24 0.54
-6 -9 0 0.92 0.43
-6 9 0 0.79 0.34
-6 9 0 0.79 0.29
-6 9 0 1.66 0.31
-6 -9 0 1.00 0.53
-6 -9 -1 0.51 0.45
-6 -9 -1 0.33 0.48
-6 -9 -1 0.59 0.37
-6 9 -1 0.32 0.35
-6 9 -1 0.65 0.26
-6 9 -1 0.58 0.29
-6 -9 -1 0.89 0.35
-6 9 -1 0.63 0.35
-6 -9 -2 36.47 1.34
-6 -9 -2 41.99 1.46
-6 -9 -2 44.26 1.57
-6 -9 -2 45.34 1.58
-6 9 -2 38.99 1.39
-6 9 -2 43.64 1.35
-6 -9 -2 36.27 1.42
-6 -9 -2 46.32 1.58
-6 -9 -3 3.86 0.38
-6 -9 -3 4.17 0.42
-6 -9 -3 4.31 0.51
-6 -9 -3 3.62 0.45
-6 -9 -3 4.46 0.44
-6 9 -3 4.57 0.42
-6 9 -3 5.46 0.38
-6 -9 -3 5.42 0.54
-6 -9 -4 8.85 0.51
-6 -9 -4 12.14 0.65
-6 -9 -4 8.55 0.57
-6 9 -4 7.91 0.74
-6 -9 -4 11.45 0.64
-6 9 -4 9.79 0.51
-6 -9 -5 3.06 0.38
-6 -9 -5 3.04 0.31
-6 9 -5 2.68 0.62
-6 -9 -6 14.24 0.60
-6 10 9 0.79 0.22
-6 -10 9 0.64 0.26
-6 -10 8 1.17 0.33
-6 -10 8 0.99 0.27
-6 10 8 0.71 0.24
-6 10 7 32.98 1.19
-6 -10 7 30.42 1.13
-6 -10 7 31.10 1.20
-6 10 7 31.44 1.12
-6 10 6 1.71 0.35
-6 -10 6 1.64 0.28
-6 -10 6 2.17 0.45
-6 -10 6 2.17 0.41
-6 -10 5 37.82 1.36
-6 10 5 36.16 1.24
-6 -10 5 37.58 1.25
-6 10 5 38.09 1.30
-6 -10 5 41.09 1.41
-6 -10 5 42.57 1.43
-6 10 4 12.27 0.67
-6 -10 4 10.21 0.61
-6 10 4 10.29 0.71
-6 10 4 8.16 0.42
-6 -10 4 10.08 0.66
-6 -10 4 10.89 0.77
-6 -10 4 11.31 0.76
-6 -10 4 7.75 0.52
-6 10 3 1.42 0.37
-6 -10 3 1.18 0.46
-6 10 3 1.03 0.52
-6 -10 3 1.44 0.40
-6 10 3 1.21 0.24
-6 -10 3 1.29 0.39
-6 -10 3 1.20 0.46
-6 -10 2 0.05 0.22
-6 10 2 0.22 0.49
-6 10 2 0.30 0.28
-6 -10 2 0.16 0.40
-6 10 2 0.32 0.23
-6 -10 2 0.49 0.43
-6 10 2 -0.08 0.32
-6 -10 2 -0.16 0.41
-6 10 1 2.16 0.33
-6 -10 1 2.26 0.49
-6 10 1 1.90 0.27
-6 -10 1 2.34 0.51
-6 -10 1 1.60 0.31
-6 10 1 2.16 0.31
-6 10 0 0.23 0.24
-6 -10 0 0.31 0.29
-6 10 0 0.43 0.24
-6 -10 0 0.38 0.41
-6 10 0 0.25 0.22
-6 -10 0 0.13 0.29
-6 -10 0 0.58 0.36
-6 -10 0 0.65 0.42
-6 10 -1 14.41 0.61
-6 10 -1 12.02 0.75
-6 10 -1 12.62 0.56
-6 -10 -1 13.61 0.68
-6 -10 -1 13.32 0.70
-6 -10 -1 12.01 0.67
-6 -10 -1 14.38 0.79
-6 10 -2 1.91 0.53
-6 -10 -2 2.60 0.38
-6 10 -2 1.61 0.41
-6 -10 -2 1.86 0.37
-6 -10 -2 2.47 0.43
-6 10 -3 5.65 0.73
-6 -10 -3 5.42 0.46
-6 -10 -3 7.03 0.51
-6 10 -3 6.89 0.43
-6 10 -3 5.78 0.36
-6 -10 -4 7.98 0.51
-6 10 -4 15.91 0.63
-6 11 8 3.34 0.24
-6 -11 8 3.63 0.31
-6 11 7 14.60 0.58
-6 11 7 14.25 0.61
-6 11 6 1.76 0.29
-6 11 6 1.60 0.24
-6 -11 6 1.46 0.32
-6 -11 6 1.23 0.34
-6 -11 6 1.68 0.30
-6 11 5 16.18 0.66
-6 -11 5 16.15 0.72
-6 -11 5 15.76 0.76
-6 -11 5 16.95 0.78
-6 11 5 17.17 0.73
-6 -11 4 6.81 0.55
-6 -11 4 7.37 0.56
-6 11 4 7.35 0.49
-6 11 3 9.29 0.48
-6 -11 3 12.53 0.68
-6 -11 3 11.43 0.66
-6 -11 3 9.51 0.53
-6 -11 3 10.52 0.61
-6 11 2 45.34 1.45
-6 -11 2 47.90 1.55
-6 -11 2 47.76 1.62
-6 11 1 17.83 0.70
-6 -11 1 18.63 0.84
-6 -11 1 19.45 0.84
-6 -11 1 18.25 0.86
-6 11 0 5.02 0.33
-6 -11 0 5.35 0.46
-6 11 0 4.19 0.45
-6 -11 0 4.56 0.42
-6 -11 0 4.40 0.45
-6 11 -1 0.70 0.21
-6 11 -1 0.95 0.25
-6 -11 -1 0.68 0.32
-6 11 -2 1.26 0.24
-6 11 -2 1.52 0.24
-6 -11 -2 1.00 0.24
-6 -11 -2 1.67 0.31
-6 -11 -2 1.31 0.27
-6 -11 -3 11.17 0.55
-6 11 -3 12.16 0.62
-6 12 5 45.64 1.37
-6 -12 5 43.30 1.43
-6 12 5 46.89 1.43
-6 12 4 1.71 0.22
-6 -12 4 2.43 0.30
-6 -12 4 2.45 0.31
-6 12 3 41.27 1.18
-6 -12 3 37.06 1.25
-6 -12 2 33.50 1.06
-6 12 2 28.56 0.93
-6 -12 1 3.57 0.31
-6 12 1 2.83 0.23
-6 12 1 3.67 0.30
-6 -12 1 3.79 0.33
-6 12 0 1.68 0.22
-6 -12 0 1.12 0.23
-7 0 7 1.01 0.21
-7 0 6 0.08 0.20
-7 0 6 -0.03 0.20
-7 0 5 4.19 0.32
-7 0 5 4.22 0.41
-7 0 5 4.02 0.34
-7 0 4 -0.07 0.20
-7 0 4 -0.09 0.19
-7 0 4 -0.12 0.17
-7 0 4 0.09 0.25
-7 0 4 -0.05 0.30
-7 0 3 7.45 0.43
-7 0 3 7.83 0.47
-7 0 2 0.36 0.21
-7 0 2 -0.06 0.25
-7 0 1 5.41 0.36
-7 0 0 0.06 0.20
-7 0 -1 55.01 1.64
-7 1 7 -0.04 0.24
-7 -1 7 0.05 0.18
-7 -1 6 3.94 0.30
-7 -1 6 3.96 0.34
-7 -1 6 4.89 0.39
-7 1 5 22.17 0.79
-7 -1 5 21.02 0.82
-7 1 5 19.97 0.76
-7 -1 5 23.41 0.83
-7 1 4 6.82 0.38
-7 1 4 7.90 0.41
-7 1 4 6.26 0.41
-7 -1 4 7.33 0.44
-7 -1 4 6.79 0.44
-7 -1 4 6.45 0.36
-7 1 3 4.43 0.30
-7 1 3 5.09 0.32
-7 1 3 4.16 0.34
-7 1 3 4.46 0.35
-7 -1 3 5.31 0.39
-7 -1 3 4.46 0.37
-7 -1 3 4.25 0.33
-7 1 2 0.14 0.19
-7 1 2 0.17 0.22
-7 1 2 0.03 0.23
-7 1 2 0.10 0.20
-7 -1 2 0.14 0.21
-7 1 1 4.54 0.34
-7 1 1 4.78 0.34
-7 -1 1 4.82 0.35
-7 1 0 6.60 0.38
-7 -1 0 7.94 0.40
-7 -1 0 6.84 0.40
-7 1 -1 0.14 0.17
-7 1 -1 0.01 0.17
-7 -1 -1 0.16 0.18
-7 -2 7 8.49 0.43
-7 2 6 9.81 0.50
-7 -2 6 11.37 0.47
-7 -2 5 1.38 0.26
-7 -2 5 0.69 0.28
-7 2 5 1.26 0.30
-7 -2 4 49.92 1.60
-7 2 4 48.89 1.60
-7 2 4 56.94 1.63
-7 2 4 49.19 1.59
-7 -2 4 63.04 1.68
-7 2 4 63.27 1.70
-7 -2 3 11.42 0.52
-7 2 3 11.47 0.51
-7 2 3 11.44 0.51
-7 2 3 12.38 0.51
-7 -2 2 28.36 0.99
-7 2 2 28.93 0.96
-7 -2 2 30.11 0.98
-7 2 2 27.33 0.93
-7 2 2 29.02 0.98
-7 2 2 27.97 0.93
-7 2 1 11.21 0.48
-7 2 1 11.87 0.51
-7 2 1 11.10 0.46
-7 2 1 11.29 0.50
-7 -2 1 9.61 0.48
-7 -2 1 11.26 0.52
-7 -2 1 10.58 0.51
-7 2 0 9.80 0.44
-7 2 0 10.19 0.45
-7 -2 0 9.19 0.42
-7 -2 0 9.71 0.46
-7 -2 0 9.09 0.47
-7 2 -1 1.24 0.19
-7 2 -1 1.88 0.22
-7 2 -1 1.41 0.20
-7 -2 -1 1.46 0.23
-7 -3 6 0.36 0.19
-7 -3 6 0.19 0.22
-7 3 6 0.17 0.16
-7 3 5 0.58 0.25
-7 -3 5 0.56 0.23
-7 3 5 0.29 0.18
-7 -3 4 1.35 0.24
-7 3 4 1.18 0.21
-7 -3 4 0.89 0.25
-7 -3 3 27.57 0.93
-7 -3 3 26.30 0.94
-7 -3 3 29.37 0.92
-7 3 3 26.47 0.91
-7 -3 3 26.27 0.94
-7 3 2 1.90 0.23
-7 -3 2 1.57 0.24
-7 3 2 1.86 0.23
-7 3 2 2.07 0.21
-7 3 2 2.09 0.25
-7 -3 2 1.35 0.26
-7 -3 2 1.80 0.25
-7 3 1 12.81 0.51
-7 -3 1 11.87 0.50
-7 -3 1 13.72 0.57
-7 3 1 13.04 0.51
-7 3 1 13.07 0.54
-7 3 1 13.63 0.51
-7 -3 1 12.35 0.54
-7 3 0 3.54 0.26
-7 -3 0 4.03 0.31
-7 4 4 50.53 1.49
-7 -4 3 12.28 0.52
-7 4 3 11.59 0.49
-7 -4 2 10.42 0.48
-7 4 2 9.86 0.44
-7 -4 2 9.69 0.48
-7 4 1 1.83 0.22
-7 -4 1 2.53 0.26
0 0 0 0.00 0.00
TITL 22SAI_R131_gaus in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 5.634647 18.027629 18.401152 90.0000 97.1649 90.0000
ZERR 4.00 0.000033 0.000126 0.000122 0.0000 0.0006 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O S Cl
UNIT 80.00 64.00 24.00 4.00 4.00 4.00
REM CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:100.0
TEMP -173
SIZE 0.05 0.05 0.31
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 45229
_shelx_res_file
;
TITL T481 in P2(1)/n
CELL 1.54184 5.63465 18.02763 18.40115 90.0000 97.1649 90.0000
ZERR 4.00 0.00003 0.00013 0.00012 0.0000 0.0006 0.0000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N O S
UNIT 84 60 20 4 8
TEMP -173.0
SIZE 0.05 0.05 0.31
L.S. 12
BOND $H
ACTA
CONF
DFIX 0.900 0.009 N7 H7
SADI C20A C19A C20 C19
SADI C18 C17 C17 C18A
SADI C19A C18A C19 C18
SADI S2A C17 C17 S2
SADI S2A C20A S2 C20
SADI C12 C11 C11 C12A
SADI C12 C13 C13A C12A
SADI C16A C15A C15 C16
SADI C16A C11 C11 C16
SADI C13 C14 C13A C14A
SADI C14 C15 C15A C14A
SADI C9 C8 C8 C9A
SADI C9 C10 C10 C9A
FLAT 0.003 C12A C13A C14A C15A C16A
EADP C9 C9A
EADP S2 C18A
EADP S2A C18
EADP C12 C12A
EADP C13 C13A
EADP C14 C14A
EADP C15 C15A
EADP C16 C16A
EADP C19 C20A
EADP C19A C20
WGHT 0.062400 1.797900
FVAR 0.44767 0.91498 0.78682 0.59596
S1 5 0.026524 0.568921 0.690733 11.00000 0.02995 0.03263 =
0.02926 0.00214 -0.00271 0.00388
PART 1
S2 5 0.726690 0.282562 0.875971 31.00000 0.02878 0.03417 =
0.05129 0.01153 -0.00054 -0.00652
PART 2
S2A 5 1.153879 0.314286 0.824689 -31.00000 0.01748 0.03023 =
0.05756 0.01021 0.01517 -0.00044
PART 0
O1 4 0.580167 0.357191 0.722106 11.00000 0.03580 0.02679 =
0.03497 -0.00182 -0.00075 0.00070
N1 3 0.441300 0.570363 0.775387 11.00000 0.02892 0.02872 =
0.02248 0.00023 -0.00149 0.00409
C1A 1 0.632201 0.536200 0.808025 11.00000 0.02693 0.02751 =
0.02139 0.00247 0.00150 0.00212
C2 1 0.286543 0.531631 0.726438 11.00000 0.02957 0.02829 =
0.02281 0.00279 0.00252 0.00014
N3 3 0.350657 0.460680 0.705376 11.00000 0.03017 0.02861 =
0.02433 -0.00044 -0.00072 0.00048
C4 1 0.538885 0.419825 0.742521 11.00000 0.02655 0.02616 =
0.02576 0.00312 0.00220 -0.00082
C4A 1 0.677797 0.459231 0.803100 11.00000 0.02510 0.02601 =
0.02388 0.00378 0.00130 -0.00070
C5 1 0.870569 0.427243 0.847205 11.00000 0.02435 0.02660 =
0.02553 0.00550 0.00243 -0.00032
C6 1 1.025040 0.473657 0.892084 11.00000 0.02634 0.02635 =
0.02604 0.00435 -0.00051 0.00164
C6A 1 0.992138 0.552187 0.891445 11.00000 0.02760 0.02803 =
0.02266 0.00147 0.00043 0.00244
N7 3 1.144778 0.596176 0.931772 11.00000 0.03181 0.02711 =
0.03410 -0.00113 -0.00776 0.00274
H7 2 1.278331 0.576800 0.954889 11.00000 0.04758
C8 1 1.132180 0.677141 0.930615 11.00000 0.03924 0.02664 =
0.04397 -0.00446 -0.00896 0.00236
AFIX 23
PART 1
H8A 2 1.295108 0.698535 0.939050 21.00000 -1.20000
H8B 2 1.040504 0.695076 0.969658 21.00000 -1.20000
PART 2
AFIX 23
H8C 2 1.252960 0.695972 0.900476 -21.00000 -1.20000
H8D 2 1.176756 0.695559 0.981160 -21.00000 -1.20000
AFIX 0
PART 1
C9 1 1.010750 0.700127 0.857111 21.00000 0.04301 0.02399 =
0.03165 0.00069 -0.00307 0.00277
AFIX 23
H9A 2 1.109731 0.685544 0.818629 21.00000 -1.20000
H9B 2 0.991378 0.754706 0.855529 21.00000 -1.20000
AFIX 0
PART 2
C9A 1 0.898870 0.708769 0.902222 -21.00000 0.04301 0.02399 =
0.03165 0.00069 -0.00307 0.00277
AFIX 23
H9C 2 0.923057 0.759191 0.883138 -21.00000 -1.20000
H9D 2 0.800215 0.713408 0.942900 -21.00000 -1.20000
AFIX 0
PART 0
C10 1 0.767632 0.663126 0.843003 11.00000 0.03962 0.02387 =
0.03142 -0.00124 -0.00721 0.00666
AFIX 23
PART 1
H10A 2 0.663358 0.681398 0.878649 21.00000 -1.20000
H10B 2 0.691131 0.675606 0.793125 21.00000 -1.20000
PART 2
AFIX 23
H10C 2 0.820247 0.678398 0.795868 -21.00000 -1.20000
H10D 2 0.595148 0.674862 0.840434 -21.00000 -1.20000
AFIX 0
PART 0
N11 3 0.796729 0.581036 0.850246 11.00000 0.02996 0.02400 =
0.02334 0.00015 -0.00240 0.00417
C11 1 0.232209 0.428751 0.637896 11.00000 0.03685 0.03201 =
0.02875 -0.00193 0.00175 -0.00037
PART 1
C12 1 0.285798 0.454803 0.570560 41.00000 0.05078 0.05358 =
0.03516 -0.00357 0.00759 -0.01576
AFIX 43
H12 2 0.407514 0.491063 0.569216 41.00000 -1.20000
AFIX 0
C13 1 0.164998 0.428788 0.505907 41.00000 0.06057 0.06706 =
0.02868 -0.00078 0.00295 -0.01013
AFIX 43
H13 2 0.201189 0.447411 0.460261 41.00000 -1.20000
AFIX 0
C14 1 -0.011189 0.374750 0.508241 41.00000 0.05641 0.05344 =
0.03630 -0.00737 -0.00465 -0.00993
AFIX 43
H14 2 -0.093678 0.356133 0.463804 41.00000 -1.20000
AFIX 0
C15 1 -0.066863 0.348132 0.573999 41.00000 0.04278 0.03356 =
0.04505 0.00389 -0.00855 -0.00692
AFIX 43
H15 2 -0.185501 0.310873 0.575277 41.00000 -1.20000
AFIX 0
C16 1 0.053056 0.376545 0.638677 41.00000 0.03074 0.03725 =
0.03524 0.00433 -0.00086 0.00306
AFIX 43
H16 2 0.010932 0.359719 0.684289 41.00000 -1.20000
AFIX 0
PART 2
C12A 1 0.357895 0.435268 0.577197 -41.00000 0.05078 0.05358 =
0.03516 -0.00357 0.00759 -0.01576
AFIX 43
H12A 2 0.509602 0.458905 0.580834 -41.00000 -1.20000
AFIX 0
C13A 1 0.252595 0.406072 0.512313 -41.00000 0.06057 0.06706 =
0.02868 -0.00078 0.00295 -0.01013
AFIX 43
H13A 2 0.329480 0.411493 0.469517 -41.00000 -1.20000
AFIX 0
C14A 1 0.035722 0.368718 0.507878 -41.00000 0.05641 0.05344 =
0.03630 -0.00737 -0.00465 -0.00993
AFIX 43
H14A 2 -0.036035 0.348639 0.462674 -41.00000 -1.20000
AFIX 0
C15A 1 -0.072279 0.361494 0.570143 -41.00000 0.04278 0.03356 =
0.04505 0.00389 -0.00855 -0.00692
AFIX 43
H15A 2 -0.220643 0.335915 0.566831 -41.00000 -1.20000
AFIX 0
C16A 1 0.022708 0.389409 0.637752 -41.00000 0.03074 0.03725 =
0.03524 0.00433 -0.00086 0.00306
AFIX 43
H16A 2 -0.051296 0.381944 0.680820 -41.00000 -1.20000
AFIX 0
PART 0
C17 1 0.917862 0.346774 0.849552 11.00000 0.02708 0.02379 =
0.03149 0.00558 -0.00445 -0.00249
PART 1
C18 1 1.107592 0.308233 0.829202 31.00000 0.01748 0.03023 =
0.05756 0.01021 0.01517 -0.00044
AFIX 43
H18 2 1.234099 0.333766 0.810320 31.00000 -1.20000
AFIX 0
C19 1 1.114524 0.233047 0.836111 31.00000 0.04178 0.02679 =
0.04163 -0.00218 -0.00427 0.00732
AFIX 43
H19 2 1.239961 0.201828 0.824244 31.00000 -1.20000
AFIX 0
C20 1 0.916646 0.210427 0.862232 31.00000 0.04276 0.02229 =
0.05888 0.00463 -0.01323 -0.00546
AFIX 43
H20 2 0.883833 0.160007 0.872201 31.00000 -1.20000
AFIX 0
PART 2
C18A 1 0.781077 0.295996 0.892207 -31.00000 0.02878 0.03417 =
0.05129 0.01153 -0.00054 -0.00652
AFIX 43
H18A 2 0.666227 0.309449 0.923515 -31.00000 -1.20000
AFIX 0
C19A 1 0.853432 0.226313 0.877402 -31.00000 0.04276 0.02229 =
0.05888 0.00463 -0.01323 -0.00546
AFIX 43
H19A 2 0.766581 0.182672 0.885965 -31.00000 -1.20000
AFIX 0
C20A 1 1.059942 0.226377 0.849539 -31.00000 0.04178 0.02679 =
0.04163 -0.00218 -0.00427 0.00732
AFIX 43
H20A 2 1.148877 0.182491 0.843624 -31.00000 -1.20000
AFIX 0
PART 0
C21 1 1.220484 0.444131 0.940611 11.00000 0.02949 0.02483 =
0.03049 0.00237 -0.00071 -0.00058
N21 3 1.378546 0.423599 0.980693 11.00000 0.03300 0.02971 =
0.03693 0.00257 -0.00756 0.00204
HKLF 4
REM T481 in P2(1)/n
REM R1 = 0.0468 for 3842 Fo > 4sig(Fo) and 0.0474 for all 3946 data
REM 299 parameters refined using 16 restraints
END
WGHT 0.0624 1.7978
REM Highest difference peak 0.455, deepest hole -0.345, 1-sigma level 0.058
Q1 1 0.7841 0.2816 0.9180 11.00000 0.05 0.45
Q2 1 1.1641 0.6801 0.8885 11.00000 0.05 0.32
Q3 1 0.7775 0.4432 0.8221 11.00000 0.05 0.32
Q4 1 0.8042 0.3200 0.8601 11.00000 0.05 0.31
Q5 1 0.5970 0.4391 0.7824 11.00000 0.05 0.31
Q6 1 0.0384 0.5353 0.6417 11.00000 0.05 0.28
Q7 1 1.0816 0.3021 0.7838 11.00000 0.05 0.28
Q8 1 -0.1737 0.4194 0.5353 11.00000 0.05 0.27
Q9 1 -0.1534 0.5369 0.6652 11.00000 0.05 0.26
Q10 1 1.0923 0.2722 0.8293 11.00000 0.05 0.25
Q11 1 1.1285 0.4542 0.9174 11.00000 0.05 0.25
Q12 1 0.9701 0.4533 0.8751 11.00000 0.05 0.25
Q13 1 1.0100 0.5128 0.8944 11.00000 0.05 0.23
Q14 1 0.0840 0.4778 0.5969 11.00000 0.05 0.23
Q15 1 1.0134 0.3342 0.8455 11.00000 0.05 0.23
Q16 1 0.1577 0.5595 0.7262 11.00000 0.05 0.22
Q17 1 0.6509 0.4965 0.8139 11.00000 0.05 0.22
Q18 1 1.0766 0.5739 0.9175 11.00000 0.05 0.22
Q19 1 0.0355 0.4056 0.5458 11.00000 0.05 0.22
Q20 1 1.2973 0.4440 0.9755 11.00000 0.05 0.20
;
_shelx_res_checksum 1737
_shelxl_version_number .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.02652(9) 0.56892(3) 0.69073(3) 0.03115(15) Uani d 1 . .
S S2 0.72669(14) 0.28256(5) 0.87597(5) 0.0385(3) Uani d 0.787(3) A 1
S S2A 1.1539(16) 0.3143(6) 0.8247(7) 0.0342(13) Uani d 0.213(3) A 2
O O1 0.5802(3) 0.35719(8) 0.72211(8) 0.0330(3) Uani d 1 . .
N N1 0.4413(3) 0.57036(9) 0.77539(9) 0.0271(4) Uani d 1 . .
C C1A 0.6322(3) 0.53620(11) 0.80803(10) 0.0254(4) Uani d 1 . .
C C2 0.2865(4) 0.53163(11) 0.72644(11) 0.0270(4) Uani d 1 . .
N N3 0.3507(3) 0.46068(10) 0.70538(9) 0.0281(4) Uani d 1 . .
C C4 0.5389(4) 0.41982(11) 0.74252(11) 0.0262(4) Uani d 1 . .
C C4A 0.6778(3) 0.45923(11) 0.80310(10) 0.0251(4) Uani d 1 . .
C C5 0.8706(3) 0.42724(11) 0.84720(11) 0.0255(4) Uani d 1 . .
C C6 1.0250(3) 0.47366(11) 0.89208(11) 0.0266(4) Uani d 1 . .
C C6A 0.9921(4) 0.55219(11) 0.89144(10) 0.0263(4) Uani d 1 . .
N N7 1.1448(3) 0.59618(10) 0.93177(10) 0.0320(4) Uani d 1 . .
H H7 1.278(3) 0.5768(15) 0.9549(15) 0.048(8) Uiso d 1 . .
C C8 1.1322(4) 0.67714(12) 0.93061(14) 0.0378(5) Uani d 1 . .
H H8A 1.2951 0.6985 0.9390 0.045 Uiso calc 0.915(5) B 1
H H8B 1.0405 0.6951 0.9697 0.045 Uiso calc 0.915(5) B 1
H H8C 1.2530 0.6960 0.9005 0.045 Uiso calc 0.085(5) B 2
H H8D 1.1768 0.6956 0.9812 0.045 Uiso calc 0.085(5) B 2
C C9 1.0108(5) 0.70013(13) 0.85711(13) 0.0335(6) Uani d 0.915(5) B 1
H H9A 1.1097 0.6855 0.8186 0.040 Uiso calc 0.915(5) B 1
H H9B 0.9914 0.7547 0.8555 0.040 Uiso calc 0.915(5) B 1
C C9A 0.899(3) 0.7088(11) 0.9022(12) 0.0335(6) Uani d 0.085(5) B 2
H H9C 0.9231 0.7592 0.8831 0.040 Uiso calc 0.085(5) B 2
H H9D 0.8002 0.7134 0.9429 0.040 Uiso calc 0.085(5) B 2
C C10 0.7676(4) 0.66313(11) 0.84300(12) 0.0326(5) Uani d 1 . .
H H10A 0.6634 0.6814 0.8786 0.039 Uiso calc 0.915(5) B 1
H H10B 0.6911 0.6756 0.7931 0.039 Uiso calc 0.915(5) B 1
H H10C 0.8202 0.6784 0.7959 0.039 Uiso calc 0.085(5) B 2
H H10D 0.5951 0.6749 0.8404 0.039 Uiso calc 0.085(5) B 2
N N11 0.7967(3) 0.58104(9) 0.85025(9) 0.0263(4) Uani d 1 . .
C C11 0.2322(4) 0.42875(12) 0.63790(12) 0.0327(5) Uani d 1 . .
C C12 0.2858(14) 0.4548(5) 0.5706(3) 0.0463(17) Uani d 0.596(9) C 1
H H12 0.4075 0.4911 0.5692 0.056 Uiso calc 0.596(9) C 1
C C13 0.1650(13) 0.4288(4) 0.5059(3) 0.0523(15) Uani d 0.596(9) C 1
H H13 0.2012 0.4474 0.4603 0.063 Uiso calc 0.596(9) C 1
C C14 -0.0112(19) 0.3748(6) 0.5082(14) 0.0496(16) Uani d 0.596(9) C 1
H H14 -0.0937 0.3561 0.4638 0.060 Uiso calc 0.596(9) C 1
C C15 -0.067(4) 0.3481(8) 0.5740(11) 0.0416(17) Uani d 0.596(9) C 1
H H15 -0.1855 0.3109 0.5753 0.050 Uiso calc 0.596(9) C 1
C C16 0.0531(17) 0.3765(6) 0.6387(12) 0.0348(18) Uani d 0.596(9) C 1
H H16 0.0109 0.3597 0.6843 0.042 Uiso calc 0.596(9) C 1
C C12A 0.358(2) 0.4353(7) 0.5772(6) 0.0463(17) Uani d 0.404(9) C 2
H H12A 0.5096 0.4589 0.5808 0.056 Uiso calc 0.404(9) C 2
C C13A 0.253(2) 0.4061(6) 0.5123(5) 0.0523(15) Uani d 0.404(9) C 2
H H13A 0.3295 0.4115 0.4695 0.063 Uiso calc 0.404(9) C 2
C C14A 0.036(3) 0.3687(9) 0.508(2) 0.0496(16) Uani d 0.404(9) C 2
H H14A -0.0360 0.3486 0.4627 0.060 Uiso calc 0.404(9) C 2
C C15A -0.072(6) 0.3615(12) 0.5701(17) 0.0416(17) Uani d 0.404(9) C 2
H H15A -0.2206 0.3359 0.5668 0.050 Uiso calc 0.404(9) C 2
C C16A 0.023(3) 0.3894(10) 0.6378(19) 0.0348(18) Uani d 0.404(9) C 2
H H16A -0.0513 0.3819 0.6808 0.042 Uiso calc 0.404(9) C 2
C C17 0.9179(4) 0.34677(11) 0.84955(11) 0.0281(4) Uani d 1 . .
C C18 1.1076(17) 0.3082(6) 0.8292(8) 0.0342(13) Uani d 0.787(3) A 1
H H18 1.2341 0.3338 0.8103 0.041 Uiso calc 0.787(3) A 1
C C19 1.1145(8) 0.2330(3) 0.8361(3) 0.0375(9) Uani d 0.787(3) A 1
H H19 1.2400 0.2018 0.8242 0.045 Uiso calc 0.787(3) A 1
C C20 0.9166(7) 0.21043(19) 0.8622(3) 0.0430(9) Uani d 0.787(3) A 1
H H20 0.8838 0.1600 0.8722 0.052 Uiso calc 0.787(3) A 1
C C18A 0.781(3) 0.2960(8) 0.8922(9) 0.0385(3) Uani d 0.213(3) A 2
H H18A 0.6662 0.3094 0.9235 0.046 Uiso calc 0.213(3) A 2
C C19A 0.853(3) 0.2263(9) 0.8774(11) 0.0430(9) Uani d 0.213(3) A 2
H H19A 0.7666 0.1827 0.8860 0.052 Uiso calc 0.213(3) A 2
C C20A 1.060(4) 0.2264(10) 0.8495(14) 0.0375(9) Uani d 0.213(3) A 2
H H20A 1.1489 0.1825 0.8436 0.045 Uiso calc 0.213(3) A 2
C C21 1.2205(4) 0.44413(11) 0.94061(11) 0.0286(4) Uani d 1 . .
N N21 1.3785(3) 0.42360(10) 0.98069(11) 0.0342(4) 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
S1 0.0299(3) 0.0326(3) 0.0293(3) 0.00388(19) -0.00271(19) 0.00214(18)
S2 0.0288(5) 0.0342(5) 0.0513(5) -0.0065(3) -0.0005(3) 0.0115(3)
S2A 0.017(3) 0.0302(16) 0.0576(16) -0.0004(19) 0.015(2) 0.0102(12)
O1 0.0358(8) 0.0268(7) 0.0350(8) 0.0007(6) -0.0007(6) -0.0018(6)
N1 0.0289(8) 0.0287(8) 0.0225(8) 0.0041(6) -0.0015(6) 0.0002(6)
C1A 0.0269(9) 0.0275(10) 0.0214(8) 0.0021(7) 0.0015(7) 0.0025(7)
C2 0.0296(9) 0.0283(10) 0.0228(9) 0.0001(8) 0.0025(7) 0.0028(7)
N3 0.0302(8) 0.0286(8) 0.0243(8) 0.0005(7) -0.0007(6) -0.0004(6)
C4 0.0265(9) 0.0262(9) 0.0258(9) -0.0008(7) 0.0022(7) 0.0031(7)
C4A 0.0251(9) 0.0260(9) 0.0239(9) -0.0007(7) 0.0013(7) 0.0038(7)
C5 0.0243(9) 0.0266(9) 0.0255(9) -0.0003(7) 0.0024(7) 0.0055(7)
C6 0.0263(9) 0.0263(10) 0.0260(9) 0.0016(7) -0.0005(7) 0.0043(7)
C6A 0.0276(9) 0.0280(10) 0.0227(9) 0.0024(8) 0.0004(7) 0.0015(7)
N7 0.0318(9) 0.0271(9) 0.0341(9) 0.0027(7) -0.0078(7) -0.0011(7)
C8 0.0392(12) 0.0266(11) 0.0440(12) 0.0024(9) -0.0090(10) -0.0045(9)
C9 0.0430(13) 0.0240(11) 0.0316(12) 0.0028(9) -0.0031(9) 0.0007(9)
C9A 0.0430(13) 0.0240(11) 0.0316(12) 0.0028(9) -0.0031(9) 0.0007(9)
C10 0.0396(11) 0.0239(10) 0.0314(10) 0.0067(8) -0.0072(8) -0.0012(8)
N11 0.0300(8) 0.0240(8) 0.0233(8) 0.0042(6) -0.0024(6) 0.0001(6)
C11 0.0369(11) 0.0320(11) 0.0287(10) -0.0004(8) 0.0018(9) -0.0019(8)
C12 0.051(4) 0.054(4) 0.0352(18) -0.016(3) 0.008(2) -0.004(2)
C13 0.061(4) 0.067(4) 0.0287(17) -0.010(3) 0.003(3) -0.001(2)
C14 0.056(4) 0.053(2) 0.0363(13) -0.010(2) -0.005(4) -0.007(2)
C15 0.0428(16) 0.034(5) 0.045(2) -0.007(4) -0.0086(15) 0.004(3)
C16 0.031(3) 0.037(4) 0.0352(13) 0.003(3) -0.001(3) 0.004(4)
C12A 0.051(4) 0.054(4) 0.0352(18) -0.016(3) 0.008(2) -0.004(2)
C13A 0.061(4) 0.067(4) 0.0287(17) -0.010(3) 0.003(3) -0.001(2)
C14A 0.056(4) 0.053(2) 0.0363(13) -0.010(2) -0.005(4) -0.007(2)
C15A 0.0428(16) 0.034(5) 0.045(2) -0.007(4) -0.0086(15) 0.004(3)
C16A 0.031(3) 0.037(4) 0.0352(13) 0.003(3) -0.001(3) 0.004(4)
C17 0.0271(9) 0.0238(9) 0.0315(10) -0.0025(7) -0.0044(8) 0.0056(8)
C18 0.017(3) 0.0302(16) 0.0576(16) -0.0004(19) 0.015(2) 0.0102(12)
C19 0.042(3) 0.0268(14) 0.042(3) 0.0073(15) -0.0043(15) -0.0022(13)
C20 0.043(3) 0.0223(18) 0.059(2) -0.0055(14) -0.0132(18) 0.0046(15)
C18A 0.0288(5) 0.0342(5) 0.0513(5) -0.0065(3) -0.0005(3) 0.0115(3)
C19A 0.043(3) 0.0223(18) 0.059(2) -0.0055(14) -0.0132(18) 0.0046(15)
C20A 0.042(3) 0.0268(14) 0.042(3) 0.0073(15) -0.0043(15) -0.0022(13)
C21 0.0295(10) 0.0248(9) 0.0305(10) -0.0006(8) -0.0007(8) 0.0024(8)
N21 0.0330(9) 0.0297(9) 0.0369(10) 0.0020(7) -0.0076(8) 0.0026(7)
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'
S S 0.3331 0.5567 '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
C17 S2 C20 . . 92.57(16) ?
C17 S2A C20A . . 88.1(8) ?
C1A N1 C2 . . 118.67(17) ?
N1 C1A N11 . . 115.60(17) ?
N1 C1A C4A . . 124.97(18) ?
N11 C1A C4A . . 119.43(17) ?
N1 C2 N3 . . 119.04(17) ?
N1 C2 S1 . . 120.70(15) ?
N3 C2 S1 . . 120.25(15) ?
C2 N3 C4 . . 123.61(17) ?
C2 N3 C11 . . 119.51(17) ?
C4 N3 C11 . . 116.66(17) ?
O1 C4 N3 . . 119.91(18) ?
O1 C4 C4A . . 125.36(18) ?
N3 C4 C4A . . 114.69(17) ?
C5 C4A C1A . . 120.10(18) ?
C5 C4A C4 . . 123.05(18) ?
C1A C4A C4 . . 116.12(17) ?
C4A C5 C6 . . 118.50(18) ?
C4A C5 C17 . . 123.21(18) ?
C6 C5 C17 . . 118.29(17) ?
C5 C6 C6A . . 121.15(18) ?
C5 C6 C21 . . 121.27(18) ?
C6A C6 C21 . . 117.58(18) ?
N7 C6A N11 . . 120.44(18) ?
N7 C6A C6 . . 120.91(18) ?
N11 C6A C6 . . 118.63(18) ?
C6A N7 C8 . . 124.19(18) ?
C6A N7 H7 . . 119(2) ?
C8 N7 H7 . . 116(2) ?
N7 C8 C9A . . 115.6(8) ?
N7 C8 C9 . . 107.80(18) ?
N7 C8 H8A . . 110.1 ?
C9 C8 H8A . . 110.1 ?
N7 C8 H8B . . 110.1 ?
C9 C8 H8B . . 110.1 ?
H8A C8 H8B . . 108.5 ?
N7 C8 H8C . . 108.4 ?
C9A C8 H8C . . 108.4 ?
N7 C8 H8D . . 108.4 ?
C9A C8 H8D . . 108.4 ?
H8C C8 H8D . . 107.4 ?
C8 C9 C10 . . 109.5(2) ?
C8 C9 H9A . . 109.8 ?
C10 C9 H9A . . 109.8 ?
C8 C9 H9B . . 109.8 ?
C10 C9 H9B . . 109.8 ?
H9A C9 H9B . . 108.2 ?
C8 C9A C10 . . 112.8(12) ?
C8 C9A H9C . . 109.0 ?
C10 C9A H9C . . 109.0 ?
C8 C9A H9D . . 109.0 ?
C10 C9A H9D . . 109.0 ?
H9C C9A H9D . . 107.8 ?
C9A C10 N11 . . 116.4(8) ?
N11 C10 C9 . . 109.50(17) ?
N11 C10 H10A . . 109.8 ?
C9 C10 H10A . . 109.8 ?
N11 C10 H10B . . 109.8 ?
C9 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.2 ?
C9A C10 H10C . . 108.2 ?
N11 C10 H10C . . 108.2 ?
C9A C10 H10D . . 108.2 ?
N11 C10 H10D . . 108.2 ?
H10C C10 H10D . . 107.3 ?
C6A N11 C1A . . 121.72(17) ?
C6A N11 C10 . . 120.07(17) ?
C1A N11 C10 . . 117.89(16) ?
C16 C11 C12 . . 118.6(10) ?
C16A C11 C12A . . 124.1(15) ?
C16A C11 N3 . . 120.5(14) ?
C16 C11 N3 . . 121.3(9) ?
C12 C11 N3 . . 119.9(4) ?
C12A C11 N3 . . 115.1(5) ?
C13 C12 C11 . . 121.0(6) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C12 C13 C14 . . 119.2(12) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C15 C14 C13 . . 121(2) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C14 C15 C16 . . 119(2) ?
C14 C15 H15 . . 120.5 ?
C16 C15 H15 . . 120.5 ?
C11 C16 C15 . . 121.3(17) ?
C11 C16 H16 . . 119.3 ?
C15 C16 H16 . . 119.3 ?
C13A C12A C11 . . 117.1(10) ?
C13A C12A H12A . . 121.4 ?
C11 C12A H12A . . 121.4 ?
C12A C13A C14A . . 121.3(19) ?
C12A C13A H13A . . 119.3 ?
C14A C13A H13A . . 119.3 ?
C15A C14A C13A . . 118(3) ?
C15A C14A H14A . . 120.8 ?
C13A C14A H14A . . 120.8 ?
C14A C15A C16A . . 124(3) ?
C14A C15A H15A . . 118.2 ?
C16A C15A H15A . . 118.2 ?
C11 C16A C15A . . 115(3) ?
C11 C16A H16A . . 122.5 ?
C15A C16A H16A . . 122.5 ?
C18 C17 C5 . . 129.6(5) ?
C5 C17 C18A . . 121.3(6) ?
C5 C17 S2A . . 120.9(4) ?
C18A C17 S2A . . 116.0(7) ?
C18 C17 S2 . . 106.2(5) ?
C5 C17 S2 . . 124.18(16) ?
C19 C18 C17 . . 119.7(7) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C20 C19 C18 . . 108.8(5) ?
C20 C19 H19 . . 125.6 ?
C18 C19 H19 . . 125.6 ?
C19 C20 S2 . . 112.7(3) ?
C19 C20 H20 . . 123.7 ?
S2 C20 H20 . . 123.7 ?
C19A C18A C17 . . 106.0(13) ?
C19A C18A H18A . . 127.0 ?
C17 C18A H18A . . 127.0 ?
C20A C19A C18A . . 112.1(16) ?
C20A C19A H19A . . 124.0 ?
C18A C19A H19A . . 124.0 ?
C19A C20A S2A . . 114.2(15) ?
C19A C20A H20A . . 122.9 ?
S2A C20A H20A . . 122.9 ?
N21 C21 C6 . . 177.0(2) ?
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
S1 C2 . 1.670(2) ?
S2 C17 . 1.693(2) ?
S2 C20 . 1.723(4) ?
S2A C17 . 1.572(9) ?
S2A C20A . 1.750(17) ?
O1 C4 . 1.221(2) ?
N1 C1A . 1.318(3) ?
N1 C2 . 1.365(3) ?
C1A N11 . 1.392(3) ?
C1A C4A . 1.416(3) ?
C2 N3 . 1.397(3) ?
N3 C4 . 1.398(3) ?
N3 C11 . 1.453(3) ?
C4 C4A . 1.464(3) ?
C4A C5 . 1.397(3) ?
C5 C6 . 1.400(3) ?
C5 C17 . 1.475(3) ?
C6 C6A . 1.428(3) ?
C6 C21 . 1.431(3) ?
C6A N7 . 1.327(3) ?
C6A N11 . 1.360(2) ?
N7 C8 . 1.461(3) ?
N7 H7 . 0.888(9) ?
C8 C9A . 1.468(16) ?
C8 C9 . 1.496(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 H8C . 0.9900 ?
C8 H8D . 0.9900 ?
C9 C10 . 1.517(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9A C10 . 1.487(16) ?
C9A H9C . 0.9900 ?
C9A H9D . 0.9900 ?
C10 N11 . 1.493(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 H10C . 0.9900 ?
C10 H10D . 0.9900 ?
C11 C16A . 1.377(13) ?
C11 C16 . 1.382(9) ?
C11 C12 . 1.393(7) ?
C11 C12A . 1.400(10) ?
C12 C13 . 1.377(7) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.395(9) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.374(9) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.391(9) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C12A C13A . 1.370(11) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.389(13) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.369(14) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.386(13) ?
C15A H15A . 0.9500 ?
C16A H16A . 0.9500 ?
C17 C18 . 1.366(10) ?
C17 C18A . 1.483(14) ?
C18 C19 . 1.361(11) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.332(5) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C18A C19A . 1.359(17) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.329(16) ?
C19A H19A . 0.9500 ?
C20A H20A . 0.9500 ?
C21 N21 . 1.145(3) ?
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
N7 H7 N21 3_867 0.89(2) 2.14(2) 2.976(3) 157(2) yes
C9 H9B O1 2_656 0.99 2.34 3.197(3) 144 yes
C16 H16 S2A 1_455 0.95 2.73 3.58(2) 149 yes
C19 H19 S1 2_646 0.95 2.76 3.652(5) 156 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
C2 N1 C1A N11 . . . . 172.45(17) ?
C2 N1 C1A C4A . . . . -7.8(3) ?
C1A N1 C2 N3 . . . . -8.3(3) ?
C1A N1 C2 S1 . . . . 172.92(15) ?
N1 C2 N3 C4 . . . . 14.5(3) ?
S1 C2 N3 C4 . . . . -166.79(15) ?
N1 C2 N3 C11 . . . . -159.97(18) ?
S1 C2 N3 C11 . . . . 18.8(3) ?
C2 N3 C4 O1 . . . . 177.90(19) ?
C11 N3 C4 O1 . . . . -7.5(3) ?
C2 N3 C4 C4A . . . . -4.2(3) ?
C11 N3 C4 C4A . . . . 170.37(17) ?
N1 C1A C4A C5 . . . . -171.90(19) ?
N11 C1A C4A C5 . . . . 7.8(3) ?
N1 C1A C4A C4 . . . . 17.6(3) ?
N11 C1A C4A C4 . . . . -162.66(17) ?
O1 C4 C4A C5 . . . . -3.1(3) ?
N3 C4 C4A C5 . . . . 179.13(18) ?
O1 C4 C4A C1A . . . . 167.1(2) ?
N3 C4 C4A C1A . . . . -10.7(3) ?
C1A C4A C5 C6 . . . . -4.3(3) ?
C4 C4A C5 C6 . . . . 165.48(18) ?
C1A C4A C5 C17 . . . . 174.88(18) ?
C4 C4A C5 C17 . . . . -15.3(3) ?
C4A C5 C6 C6A . . . . -2.0(3) ?
C17 C5 C6 C6A . . . . 178.80(18) ?
C4A C5 C6 C21 . . . . 177.59(19) ?
C17 C5 C6 C21 . . . . -1.7(3) ?
C5 C6 C6A N7 . . . . -177.14(19) ?
C21 C6 C6A N7 . . . . 3.3(3) ?
C5 C6 C6A N11 . . . . 4.8(3) ?
C21 C6 C6A N11 . . . . -174.77(18) ?
N11 C6A N7 C8 . . . . -6.0(3) ?
C6 C6A N7 C8 . . . . 175.9(2) ?
C6A N7 C8 C9A . . . . 20.3(11) ?
C6A N7 C8 C9 . . . . -26.7(3) ?
N7 C8 C9 C10 . . . . 56.3(3) ?
C9A C8 C9 C10 . . . . -52.5(11) ?
N7 C8 C9A C10 . . . . -34(2) ?
C9 C8 C9A C10 . . . . 55.8(12) ?
C8 C9A C10 N11 . . . . 36(2) ?
C8 C9A C10 C9 . . . . -55.6(12) ?
C8 C9 C10 C9A . . . . 52.4(11) ?
C8 C9 C10 N11 . . . . -55.8(2) ?
N7 C6A N11 C1A . . . . -179.30(19) ?
C6 C6A N11 C1A . . . . -1.2(3) ?
N7 C6A N11 C10 . . . . 7.3(3) ?
C6 C6A N11 C10 . . . . -174.60(18) ?
N1 C1A N11 C6A . . . . 174.77(18) ?
C4A C1A N11 C6A . . . . -5.0(3) ?
N1 C1A N11 C10 . . . . -11.7(3) ?
C4A C1A N11 C10 . . . . 168.53(18) ?
C9A C10 N11 C6A . . . . -23.0(11) ?
C9 C10 N11 C6A . . . . 23.9(3) ?
C9A C10 N11 C1A . . . . 163.4(11) ?
C9 C10 N11 C1A . . . . -149.71(18) ?
C2 N3 C11 C16A . . . . -87.8(10) ?
C4 N3 C11 C16A . . . . 97.4(10) ?
C2 N3 C11 C16 . . . . -101.7(6) ?
C4 N3 C11 C16 . . . . 83.5(6) ?
C2 N3 C11 C12 . . . . 73.4(5) ?
C4 N3 C11 C12 . . . . -101.4(4) ?
C2 N3 C11 C12A . . . . 98.0(6) ?
C4 N3 C11 C12A . . . . -76.8(6) ?
C16A C11 C12 C13 . . . . -14.0(12) ?
C16 C11 C12 C13 . . . . -0.6(9) ?
C12A C11 C12 C13 . . . . 101(2) ?
N3 C11 C12 C13 . . . . -175.8(4) ?
C11 C12 C13 C14 . . . . -0.9(10) ?
C12 C13 C14 C15 . . . . 0.8(11) ?
C13 C14 C15 C16 . . . . 0.8(10) ?
C16A C11 C16 C15 . . . . 87(11) ?
C12 C11 C16 C15 . . . . 2.3(10) ?
C12A C11 C16 C15 . . . . -23.3(9) ?
N3 C11 C16 C15 . . . . 177.4(6) ?
C14 C15 C16 C11 . . . . -2.4(11) ?
C16A C11 C12A C13A . . . . 6.1(16) ?
C16 C11 C12A C13A . . . . 19.7(10) ?
C12 C11 C12A C13A . . . . -71.8(19) ?
N3 C11 C12A C13A . . . . -179.9(6) ?
C11 C12A C13A C14A . . . . -2.8(7) ?
C12A C13A C14A C15A . . . . 0.01(9) ?
C13A C14A C15A C16A . . . . 0.0(2) ?
C16 C11 C16A C15A . . . . -83(11) ?
C12 C11 C16A C15A . . . . 18.6(12) ?
C12A C11 C16A C15A . . . . -6.0(16) ?
N3 C11 C16A C15A . . . . -179.7(5) ?
C14A C15A C16A C11 . . . . 2.9(8) ?
C4A C5 C17 C18 . . . . 115.8(8) ?
C6 C5 C17 C18 . . . . -65.0(8) ?
C4A C5 C17 C18A . . . . -78.7(8) ?
C6 C5 C17 C18A . . . . 100.5(8) ?
C4A C5 C17 S2A . . . . 117.2(6) ?
C6 C5 C17 S2A . . . . -63.6(6) ?
C4A C5 C17 S2 . . . . -61.0(3) ?
C6 C5 C17 S2 . . . . 118.17(19) ?
C20A S2A C17 C18 . . . . -10(7) ?
C20A S2A C17 C5 . . . . 177.4(9) ?
C20A S2A C17 C18A . . . . 12.5(13) ?
C20A S2A C17 S2 . . . . -4.3(11) ?
C20 S2 C17 C18 . . . . 2.6(7) ?
C20 S2 C17 C5 . . . . 180.0(2) ?
C20 S2 C17 C18A . . . . -96(2) ?
C20 S2 C17 S2A . . . . 1.7(6) ?
C5 C17 C18 C19 . . . . -179.9(6) ?
C18A C17 C18 C19 . . . . 13.1(15) ?
S2A C17 C18 C19 . . . . 172(8) ?
S2 C17 C18 C19 . . . . -2.7(13) ?
C17 C18 C19 C20 . . . . 1.2(14) ?
C18 C19 C20 S2 . . . . 1.0(9) ?
C17 S2 C20 C19 . . . . -2.2(4) ?
C18 C17 C18A C19A . . . . -17.0(16) ?
C5 C17 C18A C19A . . . . 174.7(10) ?
S2A C17 C18A C19A . . . . -20.5(16) ?
S2 C17 C18A C19A . . . . 69(2) ?
C17 C18A C19A C20A . . . . 18(2) ?
C18A C19A C20A S2A . . . . -11(3) ?
C17 S2A C20A C19A . . . . -1(2) ?