#------------------------------------------------------------------------------
#$Date: 2019-02-20 05:31:34 +0200 (Wed, 20 Feb 2019) $
#$Revision: 213722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021523.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_2021523
loop_
_publ_author_name
'Raju, Saravanan'
'Butcher, Ray J.'
'Singh, Harkesh B.'
_publ_section_title
;
Isolation and structure of an 18-membered macrocycle containing two
diselenide linkages and its precursor
;
_journal_coeditor_code FN3298
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619002341
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac 'C36 H34 N4 O6 Se4'
_chemical_formula_moiety 'C36 H34 N4 O6 Se4'
_chemical_formula_sum 'C36 H34 N4 O6 Se4'
_chemical_formula_weight 934.51
_chemical_name_systematic
'10,27-Di-tert-butyl 11,28-dioxo-2,3,19,20-tetraselena-10,12,27,29-tetraazapentacyclo[28.4.0.0^4,9^.0^13,18^.0^21,26^]tetratriaconta-1(30),4(9),5,7,13,15,17,21,23,25,31,33-dodecaene-10,27-dicarboxylate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 101.000(2)
_cell_angle_beta 108.394(2)
_cell_angle_gamma 105.264(2)
_cell_formula_units_Z 1
_cell_length_a 9.4865(3)
_cell_length_b 9.7410(2)
_cell_length_c 11.2789(3)
_cell_measurement_reflns_used 15479
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 31.2870
_cell_measurement_theta_min 2.3910
_cell_volume 910.42(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type 'Rigaku CCD dual source'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0368
_diffrn_reflns_av_unetI/netI 0.0300
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 23930
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.185
_diffrn_reflns_theta_min 2.413
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 4.080
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.82321
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour 'clear intense orange'
_exptl_crystal_density_diffrn 1.704
_exptl_crystal_description needle
_exptl_crystal_F_000 462
_exptl_crystal_size_max 0.172
_exptl_crystal_size_mid 0.156
_exptl_crystal_size_min 0.109
_refine_diff_density_max 0.686
_refine_diff_density_min -0.468
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 294
_refine_ls_number_reflns 5406
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.051
_refine_ls_R_factor_all 0.0332
_refine_ls_R_factor_gt 0.0258
_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^)+(0.0337P)^2^+0.3223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0620
_refine_ls_wR_factor_ref 0.0651
_reflns_number_gt 4766
_reflns_number_total 5406
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file fn3298sup1.cif
_cod_data_source_block 4
_cod_original_cell_volume 910.42(4)
_cod_database_code 2021523
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
-13 3 4 15.51 8.14
-12 -3 5 8.44 5.13
-12 -3 6 81.83 12.32
-12 -3 6 60.37 9.41
-12 -3 7 16.15 6.37
-12 -3 7 18.89 6.02
-12 -3 8 5.62 6.10
-12 -3 8 1.03 4.97
-12 -2 3 7.19 5.05
-12 -2 3 2.46 4.62
-12 -2 4 82.91 11.13
-12 -2 4 96.73 12.71
-12 -2 5 212.28 18.03
-12 -2 5 216.10 16.98
-12 -2 6 106.15 13.55
-12 -2 6 88.47 11.24
-12 -2 7 0.82 4.61
-12 -2 7 -2.29 6.01
-12 -2 8 -7.20 5.67
-12 -2 8 2.03 4.27
-12 -1 1 42.54 9.31
-12 -1 2 0.72 4.94
-12 -1 2 0.92 4.48
-12 -1 3 51.72 8.93
-12 -1 3 53.43 9.70
-12 -1 4 229.91 17.53
-12 -1 4 214.37 17.59
-12 -1 5 345.65 21.68
-12 -1 5 379.64 22.08
-12 -1 6 233.56 17.77
-12 -1 6 222.34 17.22
-12 -1 7 7.74 4.78
-12 -1 7 26.41 7.24
-12 -1 8 -3.81 4.50
-12 0 0 615.29 28.89
-12 0 0 461.45 30.89
-12 0 1 179.64 19.83
-12 0 1 216.37 17.64
-12 0 2 7.13 5.73
-12 0 2 17.35 9.47
-12 0 2 10.80 5.26
-12 0 3 -0.26 6.25
-12 0 3 1.61 4.53
-12 0 3 3.52 5.44
-12 0 4 143.53 13.52
-12 0 4 171.89 15.24
-12 0 5 536.28 25.29
-12 0 5 601.33 27.70
-12 0 6 254.93 18.29
-12 0 7 -2.20 4.39
-12 0 8 35.37 7.98
-12 1 -1 163.08 15.38
-12 1 0 501.16 25.21
-12 1 0 449.31 29.76
-12 1 1 119.62 16.48
-12 1 1 161.21 14.85
-12 1 2 4.57 5.25
-12 1 2 20.91 8.36
-12 1 3 25.89 7.21
-12 1 3 12.89 6.88
-12 1 4 59.68 9.51
-12 1 4 94.60 14.50
-12 1 5 243.92 17.60
-12 1 5 227.18 22.30
-12 1 6 123.38 12.77
-12 1 6 147.20 18.37
-12 1 7 1.31 4.53
-12 1 8 94.81 11.87
-12 2 -1 60.11 11.76
-12 2 0 131.98 13.52
-12 2 1 71.79 12.75
-12 2 1 77.51 10.58
-12 2 2 7.27 6.71
-12 2 2 4.08 4.54
-12 2 3 8.74 7.09
-12 2 3 16.38 6.89
-12 2 4 82.17 10.40
-12 2 4 87.15 14.17
-12 2 5 173.58 19.18
-12 2 5 191.59 15.82
-12 2 6 103.97 16.04
-12 2 6 110.24 12.53
-12 2 7 36.82 7.89
-12 2 7 46.16 11.35
-12 2 8 51.58 8.90
-12 3 -2 -1.01 6.37
-12 3 -1 189.69 19.41
-12 3 0 410.15 23.40
-12 3 0 335.74 25.00
-12 3 1 130.19 13.60
-12 3 1 159.89 17.48
-12 3 2 0.12 5.15
-12 3 2 7.89 4.78
-12 3 3 44.25 11.18
-12 3 3 34.03 7.51
-12 3 4 131.81 13.18
-12 3 4 84.62 13.50
-12 3 5 146.85 13.91
-12 3 5 192.71 20.36
-12 3 6 16.86 5.86
-12 3 6 9.48 7.54
-12 3 7 39.11 10.03
-12 3 7 55.59 9.32
-12 3 8 159.05 14.86
-12 3 8 134.55 17.94
-12 4 -2 11.57 8.03
-12 4 -1 243.47 21.14
-12 4 0 146.35 16.43
-12 4 0 163.27 14.97
-12 4 1 9.12 4.28
-12 4 2 189.01 15.71
-12 4 2 172.25 18.28
-12 4 3 39.12 9.65
-12 4 3 33.90 7.13
-12 4 4 50.83 8.86
-12 4 4 50.40 11.39
-12 4 5 27.54 6.78
-12 4 5 35.86 10.07
-12 4 6 -2.53 5.29
-12 4 6 4.31 4.41
-12 4 7 247.83 22.97
-12 4 7 230.62 17.44
-12 4 8 99.53 15.68
-12 4 9 8.13 8.12
-12 5 -2 20.25 8.57
-12 5 -1 81.97 12.95
-12 5 -1 129.58 13.75
-12 5 0 66.15 10.10
-12 5 0 46.61 10.39
-12 5 1 9.57 6.99
-12 5 1 4.68 4.46
-12 5 2 146.39 16.19
-12 5 2 173.74 15.09
-12 5 3 189.21 18.83
-12 5 3 208.17 16.31
-12 5 4 28.09 7.18
-12 5 4 2.58 5.24
-12 5 5 25.85 6.67
-12 5 5 22.07 7.89
-12 5 6 62.31 9.18
-12 5 6 81.89 13.36
-12 5 7 413.09 29.43
-12 5 7 398.90 22.73
-12 5 8 260.71 24.50
-12 5 9 71.14 13.97
-12 6 -1 66.57 11.80
-12 6 -1 44.41 8.90
-12 6 0 68.55 10.30
-12 6 0 50.93 10.79
-12 6 1 16.00 7.44
-12 6 1 9.83 5.65
-12 6 2 461.07 28.79
-12 6 2 414.39 22.99
-12 6 3 446.41 23.75
-12 6 3 433.20 19.86
-12 6 4 5.59 4.31
-12 6 4 1.95 3.52
-12 6 4 8.76 5.97
-12 6 5 41.00 10.16
-12 6 5 36.30 6.82
-12 6 6 7.46 4.84
-12 6 6 21.18 7.91
-12 6 7 342.87 26.57
-12 6 8 258.96 23.91
-12 6 9 23.76 9.05
-12 7 -1 2.98 4.64
-12 7 0 -0.82 5.19
-12 7 0 6.71 4.78
-12 7 0 2.51 5.23
-12 7 1 32.99 7.43
-12 7 1 39.32 9.22
-12 7 1 31.98 6.99
-12 7 2 182.24 13.77
-12 7 2 199.52 19.26
-12 7 2 171.65 14.85
-12 7 3 227.44 20.75
-12 7 3 186.66 15.78
-12 7 3 201.55 14.60
-12 7 4 1.99 4.28
-12 7 4 -1.63 3.97
-12 7 4 -0.51 5.24
-12 7 5 9.40 6.47
-12 7 5 3.62 4.40
-12 7 5 11.27 5.43
-12 7 6 28.56 6.41
-12 7 6 47.38 11.30
-12 7 6 37.34 8.07
-12 7 7 224.14 21.56
-12 7 8 123.14 17.30
-12 8 -1 8.80 6.32
-12 8 -1 -1.28 4.21
-12 8 0 7.57 5.80
-12 8 0 2.84 4.86
-12 8 1 102.96 11.37
-12 8 1 107.87 12.33
-12 8 2 134.11 16.08
-12 8 2 155.18 13.55
-12 8 2 170.18 15.38
-12 8 3 401.18 27.23
-12 8 3 424.82 23.59
-12 8 3 445.14 22.60
-12 8 4 7.22 5.22
-12 8 4 11.74 7.58
-12 8 4 9.12 5.28
-12 8 5 0.18 4.45
-12 8 5 8.99 5.31
-12 8 6 30.53 7.73
-12 8 6 14.17 7.61
-12 9 -1 3.80 5.21
-12 9 0 1.09 4.47
-12 9 0 1.91 4.13
-12 9 1 85.17 10.90
-12 9 1 84.01 11.19
-12 9 2 255.85 17.83
-12 9 2 247.51 18.11
-12 9 3 369.28 21.97
-12 9 3 374.38 22.28
-12 9 4 7.45 5.12
-12 9 4 3.72 5.07
-12 9 5 -3.52 5.38
-11 -4 2 325.43 20.26
-11 -4 3 420.59 22.55
-11 -4 4 8.84 4.98
-11 -4 4 15.76 6.60
-11 -4 5 -2.30 5.10
-11 -4 5 -5.46 5.08
-11 -4 6 12.33 6.88
-11 -4 6 13.12 5.64
-11 -4 7 188.88 17.80
-11 -4 7 186.87 15.21
-11 -4 8 176.77 17.75
-11 -3 1 -0.02 4.94
-11 -3 2 138.74 13.31
-11 -3 2 130.45 14.57
-11 -3 3 328.03 20.09
-11 -3 3 330.12 22.19
-11 -3 4 8.46 5.20
-11 -3 4 12.66 6.29
-11 -3 5 -2.80 5.28
-11 -3 5 4.90 5.04
-11 -3 6 11.72 5.32
-11 -3 6 3.84 4.96
-11 -3 7 34.59 7.11
-11 -3 7 29.63 7.77
-11 -3 8 199.47 17.29
-11 -3 8 206.74 15.67
-11 -2 0 52.12 10.09
-11 -2 0 27.76 7.47
-11 -2 1 -6.45 5.25
-11 -2 1 1.79 4.61
-11 -2 2 276.44 19.76
-11 -2 2 268.04 18.04
-11 -2 3 515.09 26.44
-11 -2 3 521.49 24.63
-11 -2 4 36.75 8.11
-11 -2 4 35.71 7.63
-11 -2 5 40.15 7.59
-11 -2 5 29.31 7.21
-11 -2 6 82.62 10.78
-11 -2 6 75.66 10.24
-11 -2 7 29.68 7.79
-11 -2 7 30.63 6.80
-11 -2 8 111.02 12.70
-11 -2 8 103.85 11.36
-11 -1 -1 185.68 16.11
-11 -1 -1 182.58 16.41
-11 -1 0 17.03 5.85
-11 -1 0 4.96 4.71
-11 -1 1 3.84 4.59
-11 -1 1 3.31 4.87
-11 -1 2 110.54 11.95
-11 -1 2 102.69 11.77
-11 -1 3 178.64 15.09
-11 -1 3 147.95 13.54
-11 -1 4 12.27 5.67
-11 -1 4 4.56 4.34
-11 -1 5 131.73 12.77
-11 -1 5 98.62 10.89
-11 -1 6 76.71 10.03
-11 -1 6 76.20 9.75
-11 -1 7 18.95 6.55
-11 -1 7 9.53 4.98
-11 -1 8 33.95 7.12
-11 0 -1 5.21 4.62
-11 0 -1 3.03 5.22
-11 0 -1 8.09 7.19
-11 0 0 63.43 9.60
-11 0 0 68.39 9.64
-11 0 0 44.50 10.02
-11 0 1 10.46 6.33
-11 0 1 11.18 4.92
-11 0 1 13.08 4.71
-11 0 2 16.73 7.18
-11 0 2 12.67 5.08
-11 0 2 13.62 5.15
-11 0 3 15.48 6.61
-11 0 3 20.66 5.94
-11 0 3 11.36 5.42
-11 0 4 52.86 8.00
-11 0 4 57.21 8.46
-11 0 5 295.56 18.25
-11 0 5 279.34 17.25
-11 0 6 127.92 11.82
-11 0 6 133.76 12.54
-11 0 7 4.35 3.57
-11 0 7 1.35 4.30
-11 0 8 19.70 5.61
-11 1 -3 96.21 12.06
-11 1 -2 30.72 7.70
-11 1 -2 27.68 8.88
-11 1 -2 31.68 7.39
-11 1 -1 15.77 5.73
-11 1 -1 16.10 5.86
-11 1 -1 12.24 6.51
-11 1 0 269.71 21.23
-11 1 0 338.94 20.35
-11 1 0 308.62 18.35
-11 1 1 82.64 12.51
-11 1 1 110.55 11.13
-11 1 1 98.51 11.05
-11 1 2 17.42 6.87
-11 1 2 5.59 4.14
-11 1 2 10.15 4.58
-11 1 3 60.75 8.84
-11 1 3 55.85 10.63
-11 1 3 68.58 8.35
-11 1 4 81.49 9.31
-11 1 4 75.52 9.87
-11 1 4 78.13 12.76
-11 1 5 676.72 34.99
-11 1 5 709.59 28.00
-11 1 5 692.50 25.30
-11 1 6 213.35 20.22
-11 1 6 268.11 17.36
-11 1 6 241.91 14.78
-11 1 7 21.56 5.75
-11 1 8 12.27 5.18
-11 2 -4 0.05 4.73
-11 2 -3 25.93 6.72
-11 2 -3 23.38 7.94
-11 2 -2 9.00 5.04
-11 2 -2 14.77 5.78
-11 2 -2 11.82 6.49
-11 2 -1 59.68 8.82
-11 2 -1 54.39 9.02
-11 2 -1 61.22 10.99
-11 2 0 365.81 19.01
-11 2 0 433.33 26.22
-11 2 0 427.09 22.50
-11 2 1 37.70 8.28
-11 2 1 45.83 7.25
-11 2 1 40.25 7.49
-11 2 2 8.10 5.00
-11 2 2 9.42 3.87
-11 2 2 10.46 5.53
-11 2 3 19.28 4.72
-11 2 3 31.02 8.55
-11 2 3 22.31 6.12
-11 2 4 286.61 17.93
-11 2 4 339.97 23.94
-11 2 5 594.25 32.09
-11 2 5 517.77 23.85
-11 2 6 336.26 19.31
-11 2 6 307.64 23.76
-11 2 7 91.43 10.59
-11 2 7 54.75 11.65
-11 2 8 19.16 6.18
-11 3 -4 12.42 6.75
-11 3 -3 31.85 7.68
-11 3 -3 32.70 6.94
-11 3 -3 45.51 10.30
-11 3 -2 50.62 10.27
-11 3 -2 41.53 8.11
-11 3 -1 194.74 15.77
-11 3 -1 174.20 17.28
-11 3 0 726.01 28.72
-11 3 0 695.32 32.56
-11 3 1 218.07 18.35
-11 3 1 286.20 18.24
-11 3 2 65.35 11.11
-11 3 2 60.23 8.69
-11 3 3 -0.72 4.67
-11 3 3 -0.78 3.63
-11 3 4 107.01 14.01
-11 3 4 100.73 11.08
-11 3 5 784.87 36.28
-11 3 5 865.83 30.90
-11 3 6 577.74 31.85
-11 3 6 667.17 27.68
-11 3 7 8.30 6.86
-11 3 7 5.04 4.03
-11 3 8 76.97 13.08
-11 4 -4 104.79 13.84
-11 4 -3 0.62 5.39
-11 4 -3 7.24 5.90
-11 4 -2 -0.64 4.74
-11 4 -2 0.10 4.83
-11 4 -1 250.22 19.80
-11 4 -1 216.90 16.20
-11 4 0 710.02 28.35
-11 4 0 691.06 32.28
-11 4 1 321.75 18.87
-11 4 1 311.27 21.98
-11 4 2 24.65 7.05
-11 4 2 28.73 6.84
-11 4 3 2.01 2.51
-11 4 3 2.99 4.76
-11 4 3 5.43 3.97
-11 4 4 120.64 14.05
-11 4 4 146.72 13.05
-11 4 4 131.38 9.71
-11 4 5 679.17 27.31
-11 4 5 651.00 32.73
-11 4 5 597.50 20.85
-11 4 6 87.85 12.76
-11 4 6 72.43 9.57
-11 4 7 12.54 4.64
-11 4 7 10.64 5.59
-11 4 8 56.71 11.90
-11 4 9 26.26 8.97
-11 5 -5 199.51 18.77
-11 5 -4 129.69 15.28
-11 5 -3 0.87 4.44
-11 5 -3 1.89 5.57
-11 5 -2 0.90 3.93
-11 5 -2 16.40 7.27
-11 5 -1 273.84 20.51
-11 5 -1 290.44 18.71
-11 5 0 526.49 24.71
-11 5 0 529.64 28.40
-11 5 0 515.15 19.62
-11 5 1 213.31 18.16
-11 5 1 169.42 11.29
-11 5 1 208.61 15.49
-11 5 2 5.32 3.29
-11 5 2 6.43 5.72
-11 5 2 -2.57 4.16
-11 5 3 18.16 6.82
-11 5 3 8.26 4.21
-11 5 3 5.68 3.54
-11 5 4 38.16 9.04
-11 5 4 41.43 6.34
-11 5 4 49.73 7.97
-11 5 5 553.78 29.95
-11 5 5 477.30 20.11
-11 5 5 531.85 24.53
-11 5 6 149.07 13.37
-11 5 6 142.33 16.02
-11 5 7 16.11 5.73
-11 5 7 10.42 6.34
-11 5 8 80.55 13.24
-11 5 9 14.41 8.25
-11 6 -4 141.26 16.28
-11 6 -3 1.12 4.34
-11 6 -3 5.38 5.29
-11 6 -2 6.08 4.65
-11 6 -2 5.64 3.89
-11 6 -2 16.11 6.57
-11 6 -1 221.38 14.40
-11 6 -1 215.16 18.65
-11 6 0 399.36 21.52
-11 6 0 361.43 23.74
-11 6 0 362.88 17.68
-11 6 1 45.26 6.74
-11 6 1 72.30 9.46
-11 6 1 78.57 11.49
-11 6 2 45.60 9.13
-11 6 2 59.83 8.54
-11 6 2 45.42 6.87
-11 6 3 44.35 6.55
-11 6 3 32.02 7.85
-11 6 3 34.21 6.84
-11 6 4 8.58 3.97
-11 6 4 6.87 5.66
-11 6 4 4.09 4.39
-11 6 5 406.03 21.59
-11 6 5 398.97 26.06
-11 6 5 368.24 18.70
-11 6 6 59.19 8.00
-11 6 6 56.50 8.92
-11 6 7 13.38 6.46
-11 6 8 137.48 16.85
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11 -1 -6 262.46 18.86
11 -1 -6 249.78 16.84
11 -1 -6 253.20 16.32
11 -1 -5 751.55 30.46
11 -1 -5 682.46 27.54
11 -1 -4 68.68 9.56
11 -1 -4 79.34 9.73
11 -1 -3 58.15 8.54
11 -1 -3 74.46 9.48
11 -1 -2 -0.06 3.84
11 -1 -2 6.89 4.45
11 -1 -1 124.09 12.24
11 -1 -1 112.57 12.48
11 -1 0 355.14 21.00
11 -1 0 347.14 21.57
11 -1 1 36.11 8.76
11 -1 1 16.27 6.61
11 -1 2 26.54 7.86
11 -1 2 25.41 7.20
11 0 -11 154.89 15.02
11 0 -11 182.46 17.94
11 0 -11 157.22 16.03
11 0 -10 158.38 14.68
11 0 -10 138.96 15.53
11 0 -10 126.94 13.94
11 0 -9 23.00 6.24
11 0 -9 27.73 7.10
11 0 -9 15.33 6.58
11 0 -8 45.71 8.30
11 0 -8 25.96 6.08
11 0 -8 33.56 8.03
11 0 -7 10.56 5.05
11 0 -7 7.07 4.79
11 0 -7 6.16 4.64
11 0 -6 88.96 11.15
11 0 -6 117.76 11.85
11 0 -5 265.69 18.72
11 0 -5 280.99 17.90
11 0 -4 61.13 8.97
11 0 -4 61.07 8.84
11 0 -3 14.95 4.75
11 0 -3 24.79 6.43
11 0 -2 17.84 5.68
11 0 -2 10.31 4.84
11 0 -1 8.43 4.33
11 0 -1 8.32 4.37
11 0 0 67.37 9.81
11 0 0 55.76 7.97
11 0 0 62.51 10.42
11 0 1 13.82 6.07
11 0 1 3.89 4.70
11 0 1 10.27 4.74
11 1 -11 132.16 15.55
11 1 -11 122.81 14.13
11 1 -10 159.40 14.86
11 1 -10 175.03 17.17
11 1 -10 186.53 16.96
11 1 -10 169.28 15.75
11 1 -9 26.39 6.70
11 1 -9 21.79 6.73
11 1 -9 28.58 8.16
11 1 -8 20.78 5.82
11 1 -8 21.88 6.42
11 1 -8 29.87 7.90
11 1 -7 22.08 6.84
11 1 -7 14.17 5.46
11 1 -7 21.24 6.42
11 1 -6 94.12 11.65
11 1 -6 88.10 10.65
11 1 -5 149.46 13.30
11 1 -5 126.89 11.95
11 1 -4 -0.40 3.70
11 1 -4 0.89 3.55
11 1 -3 204.64 15.53
11 1 -3 172.81 14.61
11 1 -2 89.35 11.05
11 1 -2 99.04 11.75
11 1 -1 3.21 4.19
11 1 -1 0.62 4.02
11 1 -1 -2.43 3.56
11 1 0 14.93 5.75
11 1 0 6.06 4.95
11 1 0 5.67 4.43
11 1 1 202.84 16.87
11 1 1 174.00 14.23
11 2 -11 276.39 19.51
11 2 -11 317.72 22.15
11 2 -11 287.17 21.49
11 2 -10 342.88 20.99
11 2 -10 380.45 24.75
11 2 -10 328.34 21.62
11 2 -10 362.90 23.63
11 2 -9 -3.55 4.37
11 2 -9 9.26 5.67
11 2 -9 9.71 5.59
11 2 -8 114.20 13.70
11 2 -8 100.64 12.72
11 2 -8 118.81 12.31
11 2 -7 31.93 8.23
11 2 -7 25.87 7.34
11 2 -7 18.12 5.84
11 2 -6 56.69 8.85
11 2 -6 60.66 8.55
11 2 -5 29.50 6.70
11 2 -5 26.96 6.26
11 2 -4 26.32 6.36
11 2 -4 14.27 5.41
11 2 -3 467.81 23.51
11 2 -3 511.18 25.14
11 2 -2 301.84 19.33
11 2 -2 288.53 18.16
11 2 -2 283.66 19.70
11 2 -1 -5.01 4.91
11 2 -1 2.21 4.06
11 2 -1 -3.85 4.70
11 2 0 37.78 8.01
11 2 0 51.76 8.69
11 2 1 4.29 4.52
11 3 -11 40.87 8.45
11 3 -11 61.81 10.76
11 3 -10 65.37 11.60
11 3 -10 66.07 10.96
11 3 -9 40.67 7.92
11 3 -9 62.87 11.09
11 3 -9 48.43 9.51
11 3 -9 36.20 8.03
11 3 -8 223.17 19.26
11 3 -8 188.55 17.87
11 3 -8 200.72 15.60
11 3 -7 52.83 10.15
11 3 -7 26.07 6.18
11 3 -6 10.22 4.52
11 3 -5 1.78 4.13
11 3 -5 -0.43 3.98
11 3 -4 12.84 6.00
11 3 -4 9.27 4.51
11 3 -3 330.98 20.43
11 3 -3 297.17 19.29
11 3 -3 322.45 20.65
11 3 -2 132.71 13.53
11 3 -2 132.31 13.27
11 3 -2 128.10 13.67
11 4 -11 1.42 4.66
11 4 -11 2.02 5.37
11 4 -10 19.89 8.02
11 4 -10 19.67 6.03
11 4 -10 22.55 7.29
11 4 -9 45.23 8.49
11 4 -9 39.76 10.64
11 4 -9 56.77 10.03
11 4 -8 200.42 19.17
11 4 -8 180.20 14.97
11 4 -7 207.18 19.56
11 4 -7 210.78 16.00
11 4 -6 7.51 5.33
11 4 -5 6.45 4.86
11 4 -4 3.13 4.92
11 4 -4 15.25 5.88
11 4 -3 371.24 21.44
11 4 -3 355.04 22.07
12 -9 -6 4.69 5.42
12 -9 -6 12.16 6.28
12 -9 -6 0.22 6.39
12 -9 -5 9.61 5.78
12 -9 -5 -1.69 6.73
12 -9 -4 14.92 6.57
12 -9 -3 354.65 21.68
12 -9 -2 229.38 17.52
12 -9 -1 84.90 11.21
12 -9 0 7.15 5.34
12 -8 -7 165.44 15.73
12 -8 -7 145.02 16.96
12 -8 -7 171.02 16.74
12 -8 -6 12.33 6.11
12 -8 -6 27.94 9.12
12 -8 -5 5.15 4.76
12 -8 -5 -6.00 6.13
12 -8 -4 8.24 6.33
12 -8 -4 16.58 5.95
12 -8 -3 439.96 23.74
12 -8 -2 168.83 15.01
12 -8 -1 108.36 12.27
12 -8 0 -2.09 5.26
12 -8 1 -1.23 4.90
12 -7 -7 245.93 18.46
12 -7 -7 280.26 22.41
12 -7 -7 254.84 19.85
12 -7 -6 39.95 8.43
12 -7 -6 16.46 7.36
12 -7 -5 3.13 4.73
12 -7 -5 13.01 5.28
12 -7 -4 -5.06 6.52
12 -7 -4 0.30 4.43
12 -7 -3 196.04 16.53
12 -7 -3 219.43 16.93
12 -7 -2 187.38 15.98
12 -7 -1 54.26 9.02
12 -7 0 -5.23 4.85
12 -7 1 -2.97 4.99
12 -6 -8 212.06 17.45
12 -6 -8 237.30 20.83
12 -6 -8 228.40 18.88
12 -6 -7 281.32 22.08
12 -6 -7 326.07 20.97
12 -6 -6 20.18 6.38
12 -6 -6 23.86 7.43
12 -6 -5 48.03 9.67
12 -6 -5 41.92 8.00
12 -6 -4 9.35 5.77
12 -6 -4 14.00 5.39
12 -6 -3 453.90 24.42
12 -6 -3 412.75 22.72
12 -6 -2 359.08 20.86
12 -6 -2 394.13 22.59
12 -6 -1 7.43 5.21
12 -6 0 60.60 10.18
12 -6 1 47.11 8.93
12 -5 -9 60.88 10.16
12 -5 -9 80.61 12.34
12 -5 -8 273.03 19.39
12 -5 -8 274.48 22.24
12 -5 -7 407.77 25.78
12 -5 -7 427.95 23.78
12 -5 -6 72.69 11.18
12 -5 -6 78.38 11.19
12 -5 -5 21.30 6.61
12 -5 -5 19.10 6.51
12 -5 -4 15.99 6.22
12 -5 -4 5.86 4.44
12 -5 -3 197.72 16.33
12 -5 -3 170.14 15.11
12 -5 -2 181.45 15.26
12 -5 -2 179.80 15.47
12 -5 0 55.31 9.23
12 -5 1 110.08 13.00
12 -4 -9 -1.56 5.01
12 -4 -9 7.68 6.91
12 -4 -9 1.48 5.57
12 -4 -8 119.82 14.68
12 -4 -8 135.34 13.98
12 -4 -7 238.83 19.40
12 -4 -7 226.19 17.36
12 -4 -6 -2.23 4.32
12 -4 -6 -1.15 4.95
12 -4 -5 54.05 9.16
12 -4 -5 40.55 7.64
12 -4 -4 65.53 10.21
12 -4 -4 39.73 7.88
12 -4 -3 36.14 7.18
12 -4 -3 26.81 6.99
12 -4 -2 184.58 15.21
12 -4 -2 195.50 15.94
12 -4 -1 12.14 4.84
12 -4 -1 3.06 4.17
12 -4 0 154.00 14.75
12 -3 -9 23.31 6.95
12 -3 -9 32.02 8.97
12 -3 -9 27.78 8.01
12 -3 -8 132.18 15.29
12 -3 -8 122.05 13.03
12 -3 -7 54.22 10.75
12 -3 -7 76.24 10.73
12 -3 -6 9.15 5.61
12 -3 -6 13.29 5.68
12 -3 -5 186.57 16.65
12 -3 -5 112.07 12.69
12 -3 -4 105.07 12.46
12 -3 -4 107.38 11.79
12 -3 -3 34.38 7.60
12 -3 -3 27.52 7.07
12 -3 -2 2.82 4.63
12 -3 -2 13.25 5.88
12 -3 -1 164.48 14.47
12 -3 -1 178.92 15.45
12 -3 0 337.35 21.13
12 -2 -10 18.40 7.38
12 -2 -9 -0.15 5.18
12 -2 -9 -3.55 5.36
12 -2 -8 36.91 7.82
12 -2 -8 48.18 9.83
12 -2 -7 40.85 8.68
12 -2 -7 35.12 7.94
12 -2 -6 117.05 13.31
12 -2 -6 124.43 13.01
12 -2 -5 179.26 15.74
12 -2 -5 191.84 16.18
12 -2 -4 103.52 12.16
12 -2 -4 80.32 10.76
12 -2 -3 -1.58 4.35
12 -2 -3 -0.66 3.92
12 -2 -2 3.55 4.54
12 -2 -2 6.29 4.87
12 -2 -1 75.32 10.77
12 -2 -1 68.40 10.16
12 -2 -1 63.21 10.22
12 -2 0 134.52 13.50
12 -2 0 147.15 14.40
12 -2 0 144.26 15.14
12 -1 -10 80.92 11.42
12 -1 -10 66.86 11.07
12 -1 -9 24.16 7.04
12 -1 -8 76.20 11.99
12 -1 -8 75.80 10.64
12 -1 -7 7.07 4.99
12 -1 -7 -1.77 4.54
12 -1 -6 131.61 14.13
12 -1 -6 125.49 12.83
12 -1 -5 211.10 17.41
12 -1 -5 234.45 17.57
12 -1 -4 61.60 9.90
12 -1 -4 79.23 10.64
12 -1 -3 13.11 6.06
12 -1 -3 19.35 6.60
12 -1 -2 10.96 4.97
12 -1 -1 147.26 14.68
12 -1 -1 136.48 14.74
12 0 -9 92.58 13.18
12 0 -9 99.04 12.00
12 0 -8 25.66 7.19
12 0 -8 34.09 8.82
12 0 -7 -8.64 5.93
12 0 -7 -5.17 6.10
12 0 -7 5.54 5.50
12 0 -6 276.26 20.48
12 0 -6 262.16 18.64
12 0 -5 694.59 32.06
12 0 -5 598.44 27.86
12 0 -4 149.41 14.16
12 0 -3 3.12 4.50
12 0 -3 9.97 5.62
12 0 -2 16.81 6.44
12 0 -2 8.13 5.19
12 0 -1 209.21 18.09
12 1 -9 121.40 12.98
12 1 -8 -2.71 4.37
12 1 -8 7.66 5.72
12 1 -8 1.91 4.77
12 1 -7 15.98 6.08
12 1 -7 30.71 8.15
12 1 -7 30.36 6.99
12 1 -6 242.04 20.07
12 1 -6 231.76 17.50
12 1 -5 450.97 24.64
12 1 -4 219.13 17.12
12 1 -4 238.46 17.78
12 1 -3 63.71 10.16
12 1 -3 68.54 10.77
12 1 -2 -1.93 5.28
12 1 -2 1.95 4.61
12 2 -9 118.32 13.18
12 2 -8 -0.45 4.34
12 2 -8 -1.35 5.07
12 2 -7 -2.73 5.65
12 2 -7 -0.68 4.92
12 2 -6 82.36 11.05
12 2 -5 225.20 17.93
12 2 -5 229.63 17.18
12 2 -4 78.97 11.10
12 2 -4 83.52 11.29
12 2 -3 10.25 5.90
12 2 -3 13.93 6.00
12 3 -8 3.95 4.67
12 3 -8 12.33 8.10
12 3 -7 7.40 4.98
12 3 -6 78.18 10.82
12 3 -5 29.07 7.69
13 -7 -6 54.02 11.32
13 -7 -5 19.98 7.90
13 -6 -6 17.43 7.79
13 -6 -5 11.73 7.02
13 -6 -4 -3.71 4.76
13 -5 -7 179.50 18.32
13 -5 -6 13.01 6.07
13 -5 -5 17.42 7.35
13 -5 -4 7.30 5.47
13 -5 -3 106.67 12.90
13 -4 -7 360.61 25.17
13 -4 -6 36.56 9.71
13 -4 -5 15.10 6.60
13 -4 -4 17.60 6.86
13 -4 -3 198.54 16.88
13 -3 -7 420.95 26.78
13 -3 -6 27.40 7.89
13 -3 -5 10.26 6.14
13 -3 -4 28.76 7.94
13 -3 -3 261.19 19.58
13 -3 -2 333.95 21.85
13 -2 -7 417.51 26.34
13 -2 -6 12.80 6.95
13 -2 -5 67.84 11.10
13 -2 -4 30.31 8.01
13 -2 -3 48.47 9.57
13 -2 -2 166.67 15.93
13 -1 -5 53.79 10.21
13 -1 -4 5.57 5.28
13 -1 -3 4.03 5.44
13 -1 -2 29.20 8.32
0 0 0 0.00 0.00
TITL HBS-RS-07-70_Mo in P1
REM P1 (#1 in standard setting)
CELL 0.71073 9.486482 9.740991 11.278855 101.0000 108.3938 105.2639
ZERR 13.00 0.000276 0.000229 0.000274 0.0020 0.0024 0.0023
LATT -1
SFAC C H N O Se
UNIT 13.00 13.00 13.00 13.00 13.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 57702
_shelx_res_file
;
TITL hbs-rs-07-70_mo_a.res in P-1
shelx.res
created by SHELXL-2018/3 at 11:21:45 on 06-Feb-2019
REM Old TITL HBS-RS-07-70_Mo in P1
REM SHELXT solution in P-1
REM R1 0.138, Rweak 0.006, Alpha 0.038, Orientation as input
REM Formula found by SHELXT: C16 N3 O3 Se2
CELL 0.71073 9.4865 9.741 11.2789 101 108.394 105.264
ZERR 1 0.0003 0.0002 0.0003 0.002 0.002 0.002
LATT 1
SFAC C H N O Se
UNIT 36 34 4 6 4
temp -173.15
L.S. 15
acta
conf
bond $h
htab
HTAB N1 Se1
HTAB N1 Se2
HTAB N1 O2
HTAB C5 O1
EQIV $1 -x+1, -y+1, -z+1
HTAB C10 Se1_$1
EQIV $2 -x+1, -y+2, -z+1
HTAB C13 O2_$2
HTAB C17 O2
HTAB C18 O2
omit 1 -2 1 ! -0.79 17897.79 21.28 0.857 4.43
omit 1 1 0 ! 2.63 17955.52 21.27 0.858 5.30
omit 1 2 0 ! -0.38 15004.25 21.01 0.785 3.49
omit 0 0 1 ! -0.01 12650.09 20.71 0.720 10.21
omit -2 0 3 ! -0.30 11842.67 20.58 0.697 3.36
omit -2 1 2 ! -0.17 8902.42 19.97 0.604 3.90
omit 0 1 0 ! 0.00 8328.96 19.81 0.585 8.97
omit -1 1 2 ! -0.32 8022.80 19.72 0.574 4.44
omit -2 0 2 ! 2438.66 24373.55 18.55 1.000 4.13
omit 1 0 1
omit -2 1 1 ! 3536.97 7853.41 25.09 0.673 4.54
omit -1 2 0
omit -1 0 2
omit -1 1 1
omit -1 0 1
omit -1 1 0
mpla 4 n2 c14 o2 o3
mpla 4 n1 c7 o1 n2
mpla 6 c1 c2 c3 c4 c5 c6
mpla 6 C8_$1 c9_$1 c10_$1 c11_$1 c12_$1 c13_$1
mpla 4 n2 c14 o2 o3
WGHT 0.033700 0.322300
FVAR 0.72118
SE1 5 0.043803 0.496557 0.306236 11.00000 0.01818 0.02274 =
0.02408 0.00874 0.00741 0.00897
SE2 5 0.201752 0.433858 0.477123 11.00000 0.02023 0.01904 =
0.02065 0.00628 0.00545 0.00580
O1 4 0.627178 0.685822 0.307631 11.00000 0.02078 0.03461 =
0.02117 0.00256 0.00969 0.00603
O2 4 0.392826 0.781202 0.547607 11.00000 0.01864 0.03074 =
0.02291 0.00387 0.00758 0.01040
O3 4 0.636057 0.850442 0.707364 11.00000 0.02145 0.03236 =
0.01782 0.00583 0.00759 0.01165
N1 3 0.382243 0.655449 0.313839 11.00000 0.01782 0.02555 =
0.01755 0.00351 0.00621 0.00615
H1 2 0.340880 0.676860 0.363899 11.00000 0.02785
N2 3 0.614862 0.790341 0.500561 11.00000 0.01571 0.02063 =
0.01782 0.00382 0.00588 0.00511
C1 1 0.131190 0.461993 0.175610 11.00000 0.02036 0.02109 =
0.01999 0.00758 0.00533 0.00841
C2 1 0.030803 0.355012 0.056848 11.00000 0.02258 0.02252 =
0.02528 0.00498 0.00323 0.00779
H2 2 -0.070171 0.297964 0.051893 11.00000 0.02518
C3 1 0.078316 0.333656 -0.047090 11.00000 0.03262 0.02556 =
0.02019 -0.00020 0.00184 0.01088
H3 2 0.005977 0.265620 -0.125911 11.00000 0.03769
C4 1 0.227796 0.419838 -0.032805 11.00000 0.03364 0.03547 =
0.01862 0.00643 0.00847 0.01664
H4 2 0.256774 0.412694 -0.099031 11.00000 0.02853
C5 1 0.330897 0.527026 0.086022 11.00000 0.02379 0.03166 =
0.02112 0.00841 0.00755 0.01139
H5 2 0.426764 0.587259 0.094582 11.00000 0.02985
C6 1 0.284395 0.548681 0.191610 11.00000 0.02006 0.02086 =
0.01736 0.00634 0.00383 0.00796
C7 1 0.542890 0.706753 0.365577 11.00000 0.01899 0.01877 =
0.01865 0.00703 0.00562 0.00546
C8 1 0.785402 0.860878 0.557450 11.00000 0.01618 0.02101 =
0.01671 0.00445 0.00527 0.00347
C9 1 0.886175 0.780224 0.585399 11.00000 0.01825 0.01862 =
0.01916 0.00630 0.00711 0.00444
C10 1 1.048673 0.857094 0.651298 11.00000 0.01899 0.02820 =
0.02582 0.01012 0.00678 0.00771
H10 2 1.114941 0.802586 0.667541 11.00000 0.02348
C11 1 1.107930 1.011218 0.686271 11.00000 0.01845 0.02804 =
0.02370 0.00694 0.00551 0.00031
H11 2 1.215717 1.063113 0.727955 11.00000 0.03969
C12 1 1.007834 1.090634 0.652708 11.00000 0.02579 0.02093 =
0.02062 0.00329 0.00934 0.00187
H12 2 1.047835 1.191413 0.665753 11.00000 0.02499
C13 1 0.845796 1.015328 0.588536 11.00000 0.02405 0.02200 =
0.02114 0.00562 0.00982 0.00875
H13 2 0.775788 1.066522 0.564434 11.00000 0.02063
C14 1 0.534230 0.805746 0.584338 11.00000 0.02035 0.01868 =
0.01931 0.00483 0.00763 0.00823
C15 1 0.586851 0.891202 0.817930 11.00000 0.02905 0.02701 =
0.01877 0.00595 0.01203 0.01174
C16 1 0.742063 0.935914 0.934889 11.00000 0.03346 0.04288 =
0.01880 0.00530 0.00625 0.00868
H16A 2 0.733754 0.967478 1.012574 11.00000 0.04279
H16C 2 0.812604 1.003602 0.926237 11.00000 0.04228
C17 1 0.530502 1.021600 0.806968 11.00000 0.05122 0.03586 =
0.03305 0.00782 0.01655 0.02714
H17A 2 0.608163 1.099050 0.801491 11.00000 0.03337
H17B 2 0.436050 0.997329 0.725963 11.00000 0.03942
H17C 2 0.514482 1.044431 0.883476 11.00000 0.06276
C18 1 0.462799 0.755972 0.817938 11.00000 0.03832 0.03881 =
0.02990 0.01175 0.01780 0.00846
H18A 2 0.446760 0.780774 0.896449 11.00000 0.05505
H18B 2 0.361178 0.722883 0.743515 11.00000 0.04398
H18C 2 0.500676 0.673307 0.814280 11.00000 0.05379
HKLF 4
REM hbs-rs-07-70_mo_a.res in P-1
REM wR2 = 0.0651, GooF = S = 1.051, Restrained GooF = 1.051 for all data
REM R1 = 0.0258 for 4766 Fo > 4sig(Fo) and 0.0332 for all 5406 data
REM 294 parameters refined using 0 restraints
END
WGHT 0.0289 0.4333
REM Instructions for potential hydrogen bonds
HTAB N1 Se1
HTAB N1 Se2
HTAB N1 O2
HTAB C5 O1
HTAB C10 Se1_$1
HTAB C13 O2_$2
HTAB C17 O2
HTAB C18 O2
REM Highest difference peak 0.686, deepest hole -0.468, 1-sigma level 0.123
Q1 1 0.7733 0.8413 0.9368 11.00000 0.05 0.69
Q2 1 0.5744 0.7434 0.4388 11.00000 0.05 0.52
Q3 1 0.5960 0.7837 0.6658 11.00000 0.05 0.47
Q4 1 0.5922 0.8615 0.6555 11.00000 0.05 0.43
Q5 1 0.0888 0.4039 0.1131 11.00000 0.05 0.43
Q6 1 0.8413 0.7346 0.4274 11.00000 0.05 0.40
Q7 1 0.4651 0.6959 0.3277 11.00000 0.05 0.40
Q8 1 0.5017 0.7639 0.9430 11.00000 0.05 0.39
Q9 1 0.7018 0.8822 0.7010 11.00000 0.05 0.38
Q10 1 0.2637 0.3391 -0.1142 11.00000 0.05 0.38
Q11 1 -0.1981 0.3325 0.0720 11.00000 0.05 0.38
Q12 1 -0.0248 0.2203 -0.1887 11.00000 0.05 0.37
Q13 1 -0.0721 0.2210 -0.1974 11.00000 0.05 0.37
Q14 1 0.8609 0.8350 0.4658 11.00000 0.05 0.36
Q15 1 -0.0182 0.3233 -0.1537 11.00000 0.05 0.35
Q16 1 0.7587 0.7178 0.4028 11.00000 0.05 0.35
Q17 1 0.7340 1.1424 0.7834 11.00000 0.05 0.34
Q18 1 -0.0484 0.3159 -0.2121 11.00000 0.05 0.34
Q19 1 0.2440 0.6234 -0.1029 11.00000 0.05 0.34
Q20 1 -0.1211 0.2764 -0.1931 11.00000 0.05 0.33
;
_shelx_res_checksum 30740
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Se Se1 0.04380(2) 0.49656(2) 0.30624(2) 0.02120(5) Uani d 1
Se Se2 0.20175(2) 0.43386(2) 0.47712(2) 0.02078(5) Uani d 1
O O1 0.62718(14) 0.68582(15) 0.30763(12) 0.0268(3) Uani d 1
O O2 0.39283(14) 0.78120(14) 0.54761(12) 0.0245(3) Uani d 1
O O3 0.63606(14) 0.85044(14) 0.70736(11) 0.0236(2) Uani d 1
N N1 0.38224(16) 0.65545(16) 0.31384(14) 0.0212(3) Uani d 1
H H1 0.341(3) 0.677(2) 0.364(2) 0.028(6) Uiso d 1
N N2 0.61486(15) 0.79034(15) 0.50056(13) 0.0188(3) Uani d 1
C C1 0.13119(19) 0.46199(18) 0.17561(16) 0.0206(3) Uani d 1
C C2 0.0308(2) 0.3550(2) 0.05685(18) 0.0254(3) Uani d 1
H H2 -0.070(2) 0.298(2) 0.052(2) 0.025(5) Uiso d 1
C C3 0.0783(2) 0.3337(2) -0.04709(18) 0.0292(4) Uani d 1
H H3 0.006(3) 0.266(3) -0.126(2) 0.038(6) Uiso d 1
C C4 0.2278(2) 0.4198(2) -0.03280(18) 0.0289(4) Uani d 1
H H4 0.257(3) 0.413(2) -0.099(2) 0.029(6) Uiso d 1
C C5 0.3309(2) 0.5270(2) 0.08602(18) 0.0254(3) Uani d 1
H H5 0.427(3) 0.587(2) 0.095(2) 0.030(6) Uiso d 1
C C6 0.28439(19) 0.54868(18) 0.19161(16) 0.0200(3) Uani d 1
C C7 0.54289(18) 0.70675(18) 0.36558(16) 0.0192(3) Uani d 1
C C8 0.78540(18) 0.86088(18) 0.55745(15) 0.0191(3) Uani d 1
C C9 0.88618(18) 0.78022(18) 0.58540(16) 0.0190(3) Uani d 1
C C10 1.0487(2) 0.8571(2) 0.65130(18) 0.0246(3) Uani d 1
H H10 1.115(2) 0.803(2) 0.668(2) 0.023(5) Uiso d 1
C C11 1.1079(2) 1.0112(2) 0.68627(18) 0.0259(4) Uani d 1
H H11 1.216(3) 1.063(3) 0.728(2) 0.040(6) Uiso d 1
C C12 1.0078(2) 1.0906(2) 0.65271(17) 0.0241(3) Uani d 1
H H12 1.048(2) 1.191(2) 0.666(2) 0.025(5) Uiso d 1
C C13 0.8458(2) 1.01533(19) 0.58854(17) 0.0221(3) Uani d 1
H H13 0.776(2) 1.067(2) 0.564(2) 0.021(5) Uiso d 1
C C14 0.53423(19) 0.80575(18) 0.58434(16) 0.0193(3) Uani d 1
C C15 0.5869(2) 0.8912(2) 0.81793(17) 0.0239(3) Uani d 1
C C16 0.7421(3) 0.9359(3) 0.9349(2) 0.0343(4) Uani d 1
H H16A 0.734(3) 0.967(3) 1.013(3) 0.043(7) Uiso d 1
H H16C 0.813(3) 1.004(3) 0.926(2) 0.042(7) Uiso d 1
C C17 0.5305(3) 1.0216(3) 0.8070(2) 0.0378(5) Uani d 1
H H17A 0.608(3) 1.099(3) 0.801(2) 0.033(6) Uiso d 1
H H17B 0.436(3) 0.997(3) 0.726(3) 0.039(6) Uiso d 1
H H17C 0.514(4) 1.044(3) 0.883(3) 0.063(9) Uiso d 1
C C18 0.4628(3) 0.7560(3) 0.8179(2) 0.0353(4) Uani d 1
H H18A 0.447(3) 0.781(3) 0.896(3) 0.055(8) Uiso d 1
H H18B 0.361(3) 0.723(3) 0.744(3) 0.044(7) Uiso d 1
H H18C 0.501(3) 0.673(3) 0.814(3) 0.054(8) Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se1 0.01818(8) 0.02274(9) 0.02408(9) 0.00897(6) 0.00741(6) 0.00874(7)
Se2 0.02023(8) 0.01904(9) 0.02065(9) 0.00580(6) 0.00545(6) 0.00628(6)
O1 0.0208(6) 0.0346(7) 0.0212(6) 0.0060(5) 0.0097(5) 0.0026(5)
O2 0.0186(5) 0.0307(7) 0.0229(6) 0.0104(5) 0.0076(5) 0.0039(5)
O3 0.0214(5) 0.0324(7) 0.0178(6) 0.0116(5) 0.0076(5) 0.0058(5)
N1 0.0178(6) 0.0256(7) 0.0176(6) 0.0061(5) 0.0062(5) 0.0035(6)
N2 0.0157(6) 0.0206(6) 0.0178(6) 0.0051(5) 0.0059(5) 0.0038(5)
C1 0.0204(7) 0.0211(7) 0.0200(7) 0.0084(6) 0.0053(6) 0.0076(6)
C2 0.0226(8) 0.0225(8) 0.0253(9) 0.0078(7) 0.0032(7) 0.0050(7)
C3 0.0326(9) 0.0256(9) 0.0202(8) 0.0109(7) 0.0018(7) -0.0002(7)
C4 0.0336(9) 0.0355(10) 0.0186(8) 0.0166(8) 0.0085(7) 0.0064(7)
C5 0.0238(8) 0.0317(9) 0.0211(8) 0.0114(7) 0.0075(7) 0.0084(7)
C6 0.0201(7) 0.0209(7) 0.0174(7) 0.0080(6) 0.0038(6) 0.0063(6)
C7 0.0190(7) 0.0188(7) 0.0187(7) 0.0055(6) 0.0056(6) 0.0070(6)
C8 0.0162(7) 0.0210(8) 0.0167(7) 0.0035(6) 0.0053(6) 0.0044(6)
C9 0.0183(7) 0.0186(7) 0.0192(7) 0.0044(6) 0.0071(6) 0.0063(6)
C10 0.0190(7) 0.0282(9) 0.0258(9) 0.0077(7) 0.0068(7) 0.0101(7)
C11 0.0185(7) 0.0280(9) 0.0237(8) 0.0003(7) 0.0055(7) 0.0069(7)
C12 0.0258(8) 0.0209(8) 0.0206(8) 0.0019(7) 0.0093(7) 0.0033(7)
C13 0.0240(8) 0.0220(8) 0.0211(8) 0.0087(6) 0.0098(6) 0.0056(7)
C14 0.0203(7) 0.0187(7) 0.0193(7) 0.0082(6) 0.0076(6) 0.0048(6)
C15 0.0291(8) 0.0270(8) 0.0188(8) 0.0117(7) 0.0120(7) 0.0060(7)
C16 0.0335(10) 0.0429(12) 0.0188(9) 0.0087(9) 0.0062(8) 0.0053(8)
C17 0.0512(13) 0.0359(11) 0.0330(11) 0.0271(11) 0.0165(10) 0.0078(9)
C18 0.0383(11) 0.0388(11) 0.0299(10) 0.0085(9) 0.0178(9) 0.0118(9)
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'
Se Se -0.0929 2.2259 '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
C1 Se1 Se2 . . 102.63(5)
C9 Se2 Se1 2_666 . 101.30(5)
C14 O3 C15 . . 121.28(13)
C7 N1 C6 . . 125.87(15)
C7 N1 H1 . . 115.5(16)
C6 N1 H1 . . 117.5(16)
C14 N2 C7 . . 125.19(13)
C14 N2 C8 . . 117.10(13)
C7 N2 C8 . . 117.67(13)
C2 C1 C6 . . 119.88(16)
C2 C1 Se1 . . 116.87(13)
C6 C1 Se1 . . 122.99(12)
C3 C2 C1 . . 120.76(17)
C3 C2 H2 . . 122.7(13)
C1 C2 H2 . . 116.5(13)
C2 C3 C4 . . 119.73(17)
C2 C3 H3 . . 118.1(15)
C4 C3 H3 . . 122.0(15)
C3 C4 C5 . . 120.40(18)
C3 C4 H4 . . 120.8(15)
C5 C4 H4 . . 118.6(15)
C6 C5 C4 . . 120.28(17)
C6 C5 H5 . . 118.9(14)
C4 C5 H5 . . 120.8(14)
C5 C6 N1 . . 123.14(15)
C5 C6 C1 . . 118.94(16)
N1 C6 C1 . . 117.91(15)
O1 C7 N1 . . 125.85(16)
O1 C7 N2 . . 118.81(14)
N1 C7 N2 . . 115.33(14)
C9 C8 C13 . . 120.65(15)
C9 C8 N2 . . 122.21(14)
C13 C8 N2 . . 117.10(14)
C8 C9 C10 . . 118.97(15)
C8 C9 Se2 . 2_666 118.80(12)
C10 C9 Se2 . 2_666 122.12(13)
C11 C10 C9 . . 120.19(16)
C11 C10 H10 . . 121.4(13)
C9 C10 H10 . . 118.4(13)
C12 C11 C10 . . 120.59(16)
C12 C11 H11 . . 118.4(15)
C10 C11 H11 . . 120.9(15)
C11 C12 C13 . . 119.62(17)
C11 C12 H12 . . 120.8(13)
C13 C12 H12 . . 119.4(13)
C12 C13 C8 . . 119.86(16)
C12 C13 H13 . . 121.2(12)
C8 C13 H13 . . 118.9(12)
O2 C14 O3 . . 126.26(15)
O2 C14 N2 . . 124.34(15)
O3 C14 N2 . . 109.40(13)
O3 C15 C17 . . 108.43(15)
O3 C15 C18 . . 109.81(15)
C17 C15 C18 . . 113.42(18)
O3 C15 C16 . . 101.27(14)
C17 C15 C16 . . 111.86(17)
C18 C15 C16 . . 111.31(17)
C15 C16 H16A . . 113.0(16)
C15 C16 H16C . . 108.9(17)
H16A C16 H16C . . 110(2)
C15 C17 H17A . . 110.0(14)
C15 C17 H17B . . 112.9(14)
H17A C17 H17B . . 105(2)
C15 C17 H17C . . 101.4(19)
H17A C17 H17C . . 113(2)
H17B C17 H17C . . 115(2)
C15 C18 H18A . . 107.7(17)
C15 C18 H18B . . 113.9(15)
H18A C18 H18B . . 109(2)
C15 C18 H18C . . 109.5(17)
H18A C18 H18C . . 110(2)
H18B C18 H18C . . 107(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Se1 C1 . 1.9235(17)
Se1 Se2 . 2.3327(2)
Se2 C9 2_666 1.9219(16)
O1 C7 . 1.214(2)
O2 C14 . 1.2128(19)
O3 C14 . 1.323(2)
O3 C15 . 1.486(2)
N1 C7 . 1.356(2)
N1 C6 . 1.407(2)
N1 H1 . 0.81(2)
N2 C14 . 1.401(2)
N2 C7 . 1.423(2)
N2 C8 . 1.4465(19)
C1 C2 . 1.388(2)
C1 C6 . 1.410(2)
C2 C3 . 1.382(3)
C2 H2 . 0.95(2)
C3 C4 . 1.385(3)
C3 H3 . 0.92(2)
C4 C5 . 1.394(3)
C4 H4 . 0.87(2)
C5 C6 . 1.394(2)
C5 H5 . 0.91(2)
C8 C9 . 1.389(2)
C8 C13 . 1.390(2)
C9 C10 . 1.395(2)
C10 C11 . 1.384(3)
C10 H10 . 0.92(2)
C11 C12 . 1.384(3)
C11 H11 . 0.93(2)
C12 C13 . 1.388(2)
C12 H12 . 0.92(2)
C13 H13 . 0.94(2)
C15 C17 . 1.513(3)
C15 C18 . 1.518(3)
C15 C16 . 1.522(3)
C16 H16A . 0.91(3)
C16 H16C . 0.85(3)
C17 H17A . 0.93(2)
C17 H17B . 0.99(3)
C17 H17C . 0.92(3)
C18 H18A . 0.94(3)
C18 H18B . 0.98(3)
C18 H18C . 0.96(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
N1 H1 Se1 . 0.81(2) 2.69(2) 3.1417(14) 116.8(18) yes
N1 H1 Se2 . 0.81(2) 3.09(2) 3.5417(15) 117.9(18) yes
N1 H1 O2 . 0.81(2) 1.96(2) 2.6454(19) 142(2) yes
C5 H5 O1 . 0.91(2) 2.36(2) 2.888(2) 116.8(17) yes
C10 H10 Se1 2_666 0.92(2) 3.02(2) 3.4886(18) 112.9(15) yes
C13 H13 O2 2_676 0.94(2) 2.65(2) 3.569(2) 166.0(17) yes
C17 H17B O2 . 0.99(3) 2.46(2) 3.018(3) 115.1(17) yes
C18 H18B O2 . 0.98(3) 2.47(3) 2.982(3) 112.2(18) 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_4
_geom_torsion
C6 C1 C2 C3 . . -1.0(3)
Se1 C1 C2 C3 . . 173.31(14)
C1 C2 C3 C4 . . 0.0(3)
C2 C3 C4 C5 . . 0.5(3)
C3 C4 C5 C6 . . -0.1(3)
C4 C5 C6 N1 . . -179.62(16)
C4 C5 C6 C1 . . -0.8(3)
C7 N1 C6 C5 . . -28.0(3)
C7 N1 C6 C1 . . 153.19(16)
C2 C1 C6 C5 . . 1.3(2)
Se1 C1 C6 C5 . . -172.56(13)
C2 C1 C6 N1 . . -179.79(15)
Se1 C1 C6 N1 . . 6.3(2)
C6 N1 C7 O1 . . 11.6(3)
C6 N1 C7 N2 . . -167.49(15)
C14 N2 C7 O1 . . -170.50(15)
C8 N2 C7 O1 . . 7.2(2)
C14 N2 C7 N1 . . 8.6(2)
C8 N2 C7 N1 . . -173.70(14)
C14 N2 C8 C9 . . 103.85(18)
C7 N2 C8 C9 . . -74.0(2)
C14 N2 C8 C13 . . -73.60(19)
C7 N2 C8 C13 . . 108.54(17)
C13 C8 C9 C10 . . 3.3(2)
N2 C8 C9 C10 . . -174.09(15)
C13 C8 C9 Se2 . 2_666 -173.12(12)
N2 C8 C9 Se2 . 2_666 9.5(2)
C8 C9 C10 C11 . . -0.9(3)
Se2 C9 C10 C11 2_666 . 175.31(14)
C9 C10 C11 C12 . . -2.1(3)
C10 C11 C12 C13 . . 2.9(3)
C11 C12 C13 C8 . . -0.6(3)
C9 C8 C13 C12 . . -2.5(3)
N2 C8 C13 C12 . . 174.96(15)
C15 O3 C14 O2 . . -6.4(3)
C15 O3 C14 N2 . . 173.61(13)
C7 N2 C14 O2 . . -18.5(3)
C8 N2 C14 O2 . . 163.79(16)
C7 N2 C14 O3 . . 161.44(14)
C8 N2 C14 O3 . . -16.2(2)
C14 O3 C15 C17 . . -61.3(2)
C14 O3 C15 C18 . . 63.1(2)
C14 O3 C15 C16 . . -179.11(16)
_cod_database_fobs_code 2021523