#------------------------------------------------------------------------------
#$Date: 2023-07-29 05:03:16 +0300 (Sat, 29 Jul 2023) $
#$Revision: 285385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022829.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_2022829
loop_
_publ_author_name
'Watanabe, Hikaru'
'Sato, Takuma'
'Sumita, Michiki'
'Shiroyama, Mei'
'Sugawara, Daichi'
'Tokuyama, Tomoki'
'Okuda, Yasuhiro'
'Wakamatsu, Kan'
'Akashi, Haruo'
'Orita, Akihiro'
_publ_section_title
;
Synthesis, optical properties and crystal structure of
(E,E)-1,3-(3,4:9,10-dibenzododeca-1,11-diene-5,7-diyne-1,12-diyl)benzene
;
_journal_coeditor_code PK2689
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 757
_journal_page_last 761
_journal_paper_doi 10.1107/S2056989023006187
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C26 H16'
_chemical_formula_moiety 'C26 H16'
_chemical_formula_sum 'C26 H16'
_chemical_formula_weight 328.39
_chemical_name_systematic
;
(E,E)-1,3-(3,4:9,10-Dibenzododeca-1,11-diene-5,7-diyne-1,12-\
diyl)benzene
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.6034(2)
_cell_length_b 15.1542(7)
_cell_length_c 24.1754(9)
_cell_measurement_reflns_used 10472
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 31.5810
_cell_measurement_theta_min 2.1310
_cell_volume 1686.50(12)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector CCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device 'abstract diffractometer'
_diffrn_measurement_device_type 'Rigaku VariMax with Saturn'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0672
_diffrn_reflns_av_unetI/netI 0.0588
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 35
_diffrn_reflns_limit_l_min -35
_diffrn_reflns_number 32971
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.589
_diffrn_reflns_theta_min 2.688
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.073
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.73861
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.293
_exptl_crystal_description needle
_exptl_crystal_F_000 688
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.02
_refine_diff_density_max 0.253
_refine_diff_density_min -0.208
_refine_ls_abs_structure_details
;
Flack x obtained using 1343 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al. (2013)
;
_refine_ls_abs_structure_Flack -0.4(10)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.030
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 235
_refine_ls_number_reflns 5357
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.030
_refine_ls_R_factor_all 0.0839
_refine_ls_R_factor_gt 0.0578
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.5407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1057
_refine_ls_wR_factor_ref 0.1149
_reflns_number_gt 4184
_reflns_number_total 5357
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file pk2689sup1.cif
_cod_data_source_block I
_cod_database_code 2022829
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 0 -2 -0.65 0.61
0 0 2 -0.79 0.67
0 0 2 -0.42 0.66
0 0 3 0.37 0.82
0 0 -3 -0.46 1.13
0 0 -3 -0.80 1.14
0 0 3 1.42 1.41
0 0 3 0.83 1.33
0 0 -3 -1.33 1.19
0 0 4 32.01 2.57
0 0 -4 34.25 2.91
0 0 4 32.35 2.95
0 0 -4 27.64 2.79
0 0 4 31.20 2.97
0 0 -4 27.19 2.58
0 0 -4 32.45 2.23
0 0 4 39.44 2.37
0 0 -5 -1.11 2.00
0 0 5 -0.64 1.89
0 0 5 -0.21 2.33
0 0 -5 0.96 2.16
0 0 5 -3.20 2.43
0 0 -5 -2.25 2.29
0 0 -5 -0.53 1.95
0 0 5 0.03 2.10
0 0 6 117.57 5.77
0 0 -6 106.55 5.56
0 0 6 126.79 6.16
0 0 -6 107.74 5.91
0 0 6 113.63 5.81
0 0 -6 114.12 5.67
0 0 -6 122.83 4.45
0 0 6 125.73 4.62
0 0 7 1.89 2.70
0 0 -7 -1.61 2.37
0 0 -7 0.92 2.88
0 0 7 3.73 2.81
0 0 -7 -0.65 2.88
0 0 7 -0.94 2.96
0 0 -7 -0.26 2.46
0 0 7 -0.81 2.66
0 0 8 211.00 8.49
0 0 -8 227.71 8.83
0 0 8 215.92 9.36
0 0 -8 202.44 9.00
0 0 8 207.52 8.92
0 0 -8 199.30 8.63
0 0 8 217.77 6.81
0 0 -8 212.86 6.57
0 0 9 2.51 2.80
0 0 -9 -1.25 2.54
0 0 9 0.37 3.00
0 0 -9 -2.40 3.18
0 0 -9 0.59 3.07
0 0 9 2.07 2.99
0 0 9 2.79 2.81
0 0 -9 -0.23 2.36
0 0 10 87.30 6.55
0 0 10 90.64 7.23
0 0 -10 95.53 7.38
0 0 -10 97.83 7.06
0 0 10 88.04 6.97
0 0 10 98.38 5.58
0 0 -10 76.79 5.08
0 0 11 1.03 3.18
0 0 -11 1.56 3.85
0 0 -11 -0.80 3.61
0 0 -11 0.62 2.79
0 0 11 4.36 3.29
0 0 12 218.96 10.65
0 0 -12 207.91 11.41
0 0 -12 207.49 10.72
0 0 -12 184.43 7.69
0 0 12 180.63 7.77
0 0 13 -3.27 3.41
0 0 -13 4.41 3.77
0 0 -13 -1.93 3.57
0 0 13 -3.48 3.13
0 0 -13 1.80 2.74
0 0 14 1247.94 26.36
0 0 -14 1191.57 27.80
0 0 -14 1113.20 25.87
0 0 14 1095.05 19.02
0 0 -14 1057.43 17.62
0 0 15 -0.64 3.73
0 0 -15 -0.05 3.96
0 0 -15 -1.62 3.92
0 0 -15 -0.41 2.84
0 0 15 -0.97 3.23
0 0 16 -2.98 3.72
0 0 -16 0.15 4.29
0 0 -16 -2.79 4.72
0 0 16 -1.14 3.67
0 0 -16 -1.58 3.01
0 0 17 2.94 4.53
0 0 -17 1.37 4.39
0 0 -17 -0.56 4.21
0 0 17 -0.91 3.87
0 0 -17 2.35 3.09
0 0 18 410.69 18.21
0 0 -18 446.77 19.52
0 0 -18 381.41 18.11
0 0 18 365.49 12.78
0 0 -18 323.64 11.18
0 0 19 5.17 4.35
0 0 -19 -3.03 5.68
0 0 -19 0.39 4.70
0 0 -19 0.66 3.54
0 0 19 -3.40 4.11
0 0 20 130.08 11.49
0 0 -20 129.18 12.10
0 0 -20 134.15 11.99
0 0 20 111.48 8.15
0 0 21 -0.59 5.07
0 0 -21 -1.44 5.39
0 0 -21 -2.72 5.01
0 0 21 2.90 4.56
0 0 22 -5.85 5.40
0 0 -22 -0.25 5.51
0 0 -22 -0.85 6.34
0 0 22 1.58 4.62
0 0 23 -4.77 5.64
0 0 -23 2.44 5.93
0 0 -23 -8.23 7.15
0 0 24 226.43 16.60
0 0 -24 196.26 16.63
0 0 -24 190.94 16.37
0 0 25 2.18 6.20
0 0 -25 1.77 7.05
0 0 -25 -5.62 6.86
0 0 26 883.03 33.36
0 0 -26 875.22 34.48
0 0 -26 911.00 36.12
0 0 27 4.31 7.61
0 0 -27 4.54 8.07
0 0 -27 -0.56 7.92
0 0 28 155.91 15.98
0 0 -28 115.78 14.68
0 0 -28 145.47 17.13
0 0 29 -6.18 6.59
0 0 -29 -0.12 8.22
0 0 -29 -1.27 8.64
0 0 30 -6.35 7.32
0 0 -30 0.25 8.51
0 0 31 6.49 8.89
0 0 -31 -7.34 9.24
0 0 32 -0.41 7.15
0 0 -32 0.76 9.25
0 0 -32 22.38 11.68
0 0 -33 -15.46 10.76
0 0 -33 12.51 10.80
0 0 -34 2.99 10.29
0 1 -1 -0.43 0.57
0 -1 1 -0.02 0.63
0 1 1 -0.35 0.64
0 -1 -1 -0.78 0.77
0 -1 2 -0.64 0.58
0 1 -2 3.26 0.79
0 1 2 -0.25 0.67
0 -1 -2 -0.96 0.80
0 1 2 54.14 2.59
0 -1 2 -0.67 0.78
0 -1 -2 -0.64 0.79
0 1 -2 0.00 0.74
0 1 2 -0.04 0.83
0 -1 -2 4.86 1.39
0 1 3 217.56 5.40
0 -1 3 264.09 5.32
0 1 -3 262.27 5.26
0 -1 -3 246.26 5.92
0 1 3 258.15 6.04
0 -1 3 281.06 7.01
0 1 -3 256.80 6.74
0 -1 -3 248.75 5.99
0 1 3 241.27 5.97
0 -1 3 271.19 6.55
0 1 3 269.69 5.92
0 -1 -3 243.79 5.73
0 1 4 2089.72 19.30
0 1 -4 2133.16 17.09
0 -1 4 2099.03 17.21
0 -1 -4 2133.05 18.96
0 -1 4 2090.12 20.42
0 1 4 2025.23 18.86
0 1 -4 2173.15 21.65
0 -1 -4 1987.58 18.72
0 1 -4 2013.85 19.56
0 1 4 2046.82 19.33
0 -1 -4 2074.29 19.07
0 -1 4 2085.70 19.74
0 1 4 2099.51 17.39
0 -1 -4 2072.07 17.37
0 1 5 3102.06 25.29
0 -1 -5 3275.42 26.22
0 1 -5 3304.91 24.09
0 -1 5 3168.28 23.83
0 -1 -5 3050.86 25.27
0 1 5 3171.92 25.82
0 -1 5 3311.53 28.13
0 1 -5 3089.78 27.74
0 1 -5 3156.28 26.38
0 -1 5 3159.73 26.44
0 1 5 3003.17 25.85
0 -1 -5 3160.23 25.87
0 1 5 3128.65 22.79
0 -1 -5 3055.17 22.53
0 -1 -6 723.20 14.00
0 1 6 713.32 13.32
0 -1 6 715.67 12.62
0 1 -6 737.70 12.72
0 1 -6 723.39 14.85
0 1 6 725.77 13.65
0 -1 6 759.79 14.76
0 -1 -6 704.10 13.47
0 1 6 711.00 13.77
0 -1 6 723.95 14.09
0 1 -6 737.45 14.03
0 -1 -6 740.28 13.76
0 1 6 717.31 11.83
0 1 -6 752.04 8.57
0 -1 -6 672.08 11.60
0 1 -7 1825.42 21.51
0 -1 -7 1743.30 21.81
0 -1 7 1750.46 21.23
0 1 7 1639.35 22.46
0 -1 7 1750.01 23.77
0 -1 -7 1715.06 22.70
0 1 -7 1684.97 23.95
0 1 7 1753.11 23.02
0 1 7 1648.85 22.52
0 1 -7 1662.15 22.69
0 -1 7 1683.50 22.84
0 -1 -7 1727.22 22.34
0 -1 -7 1691.22 18.71
0 1 7 1705.76 18.88
0 1 -7 1745.20 14.25
0 -1 7 1701.40 14.60
0 -1 8 -0.21 2.54
0 1 -8 -1.72 2.46
0 1 8 0.43 2.57
0 -1 -8 -0.50 2.59
0 -1 -8 1.97 3.24
0 -1 8 1.79 2.85
0 1 -8 -0.88 3.01
0 1 8 -2.01 2.89
0 -1 -8 1.38 3.29
0 1 8 -0.78 3.18
0 1 -8 0.07 3.32
0 -1 8 -0.66 2.96
0 1 -8 -1.12 2.27
0 1 8 -1.49 2.83
0 -1 8 0.55 2.41
0 -1 -8 1.71 2.62
0 -1 9 5.29 2.82
0 -1 -9 5.37 2.87
0 1 -9 2.95 2.54
0 1 9 5.62 3.08
0 1 9 4.41 2.95
0 -1 9 3.29 3.55
0 1 -9 1.32 3.16
0 -1 -9 3.11 3.29
0 1 9 3.09 3.14
0 1 -9 3.54 3.28
0 -1 -9 0.35 3.31
0 -1 9 6.63 3.40
0 -1 -9 3.42 3.01
0 1 9 4.95 3.37
0 -1 9 5.15 2.83
0 1 -9 3.60 2.25
0 1 10 142.48 8.32
0 -1 10 151.78 7.95
0 1 -10 143.90 7.75
0 -1 10 135.40 8.55
0 1 10 126.49 8.23
0 1 -10 125.81 8.51
0 -1 -10 133.19 8.40
0 1 -10 131.31 8.37
0 -1 -10 123.20 7.94
0 -1 10 133.27 8.36
0 1 10 133.39 8.43
0 -1 10 139.40 5.63
0 1 10 135.30 6.94
0 1 -10 133.82 5.56
0 -1 -10 125.84 6.58
0 1 11 4.51 3.60
0 -1 11 10.64 3.86
0 -1 -11 9.39 4.40
0 1 11 3.43 3.45
0 1 -11 3.90 3.62
0 1 -11 5.28 4.06
0 -1 -11 9.24 3.74
0 1 -11 6.75 2.59
0 -1 -11 4.96 3.32
0 -1 11 6.44 2.89
0 1 11 9.61 3.75
0 -1 12 502.59 15.53
0 1 12 523.76 16.08
0 1 -12 493.40 17.06
0 -1 -12 469.35 16.09
0 -1 -12 457.27 15.55
0 1 -12 470.65 15.95
0 1 12 446.54 12.62
0 1 -12 455.95 10.00
0 -1 -12 418.69 11.71
0 -1 12 456.30 10.56
0 -1 13 74.78 6.76
0 1 13 79.35 7.73
0 -1 -13 74.14 7.32
0 1 -13 87.96 8.21
0 -1 -13 78.97 7.36
0 1 -13 75.70 7.69
0 -1 -13 65.11 5.73
0 -1 13 83.49 5.28
0 1 -13 73.10 4.66
0 1 13 77.77 6.12
0 1 14 905.26 22.88
0 -1 14 911.09 22.65
0 1 -14 871.12 24.35
0 -1 -14 858.76 23.40
0 -1 -14 781.80 21.92
0 1 -14 839.74 23.00
0 -1 14 828.15 15.16
0 1 14 795.47 18.22
0 1 -14 800.53 14.25
0 -1 -14 759.16 16.30
0 -1 15 -1.52 3.69
0 1 15 4.96 3.55
0 -1 -15 3.14 4.06
0 1 -15 2.31 3.89
0 -1 -15 2.21 4.00
0 1 -15 1.40 4.21
0 1 15 0.31 3.66
0 -1 -15 -2.00 3.23
0 1 -15 1.09 2.69
0 -1 15 1.14 3.46
0 -1 16 12.43 4.97
0 1 16 14.44 4.27
0 -1 -16 14.40 5.11
0 1 -16 15.66 5.93
0 1 -16 16.70 5.17
0 -1 -16 12.53 5.35
0 1 -16 10.96 2.92
0 1 16 13.80 4.47
0 -1 16 14.10 3.95
0 -1 -16 14.47 4.10
0 1 17 42.11 6.88
0 -1 17 45.74 6.80
0 -1 -17 42.01 6.75
0 1 -17 44.97 7.73
0 1 -17 27.29 6.46
0 -1 -17 42.55 6.99
0 1 -17 34.75 4.24
0 -1 -17 33.25 4.92
0 1 17 30.34 5.41
0 -1 18 6.19 4.63
0 1 18 7.51 4.70
0 1 -18 4.57 4.77
0 -1 -18 14.76 5.51
0 1 -18 13.72 5.63
0 -1 -18 9.69 5.00
0 1 18 12.07 4.75
0 -1 -18 8.36 3.60
0 1 -18 7.26 2.99
0 1 19 2.70 4.19
0 -1 19 -0.19 4.26
0 1 -19 -0.10 4.82
0 -1 -19 0.17 4.58
0 -1 -19 -1.33 5.04
0 1 -19 10.61 5.96
0 1 -19 4.27 3.36
0 1 19 0.03 4.21
0 1 20 3.38 4.46
0 -1 20 0.30 4.32
0 1 -20 -1.77 5.19
0 -1 -20 1.55 4.72
0 1 -20 8.16 5.88
0 -1 -20 2.27 4.98
0 1 20 -1.60 4.73
0 1 -20 3.12 3.35
0 -1 21 332.26 17.88
0 1 21 295.31 17.12
0 1 -21 343.21 19.78
0 -1 -21 333.51 18.99
0 -1 -21 301.40 17.87
0 1 -21 314.37 18.23
0 1 21 314.15 13.58
0 1 -21 324.46 11.81
0 -1 22 20.74 6.45
0 1 22 15.25 6.22
0 1 -22 43.27 9.23
0 -1 -22 26.07 7.58
0 1 -22 36.88 8.50
0 -1 -22 22.49 7.21
0 1 -22 25.75 5.10
0 1 22 30.76 6.29
0 -1 23 388.07 20.59
0 1 23 355.83 19.69
0 1 -23 384.51 22.53
0 -1 -23 380.05 21.42
0 1 -23 396.07 21.96
0 -1 -23 363.09 20.52
0 1 23 356.71 15.19
0 1 -23 392.65 12.95
0 -1 24 -1.88 5.59
0 1 24 2.71 5.70
0 1 -24 9.70 8.14
0 -1 -24 8.25 6.66
0 -1 -24 2.94 6.55
0 1 -24 2.40 6.05
0 1 24 -3.83 5.64
0 -1 25 253.55 17.95
0 1 25 252.71 18.09
0 1 -25 234.06 18.18
0 -1 -25 226.53 17.91
0 1 -25 239.83 19.38
0 -1 -25 230.66 18.00
0 1 26 10.30 7.00
0 -1 26 23.36 8.35
0 1 -26 17.92 8.79
0 -1 -26 11.66 8.32
0 -1 -26 13.45 8.09
0 1 -26 6.81 7.58
0 1 27 -3.03 6.57
0 -1 27 3.91 6.07
0 -1 -27 3.45 7.61
0 1 -27 -3.94 8.63
0 1 -27 -3.22 7.88
0 -1 -27 23.10 9.78
0 1 28 38.09 9.49
0 -1 28 42.96 10.33
0 -1 -28 43.98 10.16
0 1 -28 39.44 10.19
0 -1 -28 44.78 11.09
0 1 -28 43.82 11.42
0 1 29 46.33 11.33
0 -1 29 45.96 10.43
0 1 -29 39.93 10.88
0 -1 -29 40.48 11.07
0 1 -29 32.40 11.35
0 -1 -29 32.50 10.23
0 -1 30 4.07 7.25
0 1 30 -0.09 7.16
0 -1 -30 0.55 8.70
0 1 -30 -2.47 8.63
0 1 -30 -0.70 8.54
0 -1 -30 -2.95 8.47
0 1 31 6.61 7.50
0 -1 31 6.20 7.65
0 -1 -31 8.41 9.45
0 1 -31 -5.19 8.98
0 -1 -31 7.80 9.44
0 1 -31 13.52 11.04
0 -1 32 48.92 11.82
0 1 32 54.03 12.41
0 1 -32 30.80 11.84
0 -1 -32 70.31 14.56
0 -1 -32 30.04 11.90
0 1 33 -5.67 9.04
0 -1 33 -3.73 8.35
0 -1 33 8.78 9.91
0 -1 -33 -9.13 10.44
0 1 -33 -4.31 9.95
0 -1 -33 -0.63 9.99
0 -1 34 5.52 10.09
0 -1 -34 17.15 12.30
0 1 -34 29.36 12.53
0 -1 -34 2.85 10.22
0 -1 35 12.15 9.92
0 -1 -35 6.52 11.56
0 2 0 353.73 6.89
0 -2 0 361.67 7.88
0 -2 0 369.09 6.76
0 -2 -1 5.45 1.46
0 2 1 13.52 1.93
0 2 -1 13.72 2.00
0 2 1 9.79 1.99
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5 -14 -3 1.84 10.00
-5 -14 3 -9.80 11.87
5 14 4 4.90 9.13
-5 -14 4 25.21 11.04
5 -14 -4 19.66 10.78
-5 -14 4 1.89 11.71
5 14 5 23.10 11.19
-5 -14 5 18.44 10.60
5 -14 -5 -6.06 10.55
-5 -14 5 16.96 11.98
5 14 6 10.50 9.68
-5 -14 6 17.36 10.72
5 -14 -6 9.07 9.86
-5 -14 6 19.03 12.34
5 14 7 16.41 10.53
-5 -14 7 28.34 11.83
5 -14 -7 12.21 11.04
-5 -14 7 19.96 11.75
-5 -14 8 17.89 11.10
-6 0 0 -9.06 11.34
6 0 0 -0.87 10.09
-6 0 1 3.13 8.86
-6 0 -1 14.99 9.84
6 0 -1 2.75 9.98
6 0 1 29.83 12.41
-6 0 -2 81.04 14.10
-6 0 2 132.45 16.86
6 0 -2 134.03 18.24
6 0 2 138.58 17.35
-6 0 3 8.81 8.54
-6 0 -3 -3.27 8.75
6 0 -3 -19.15 11.78
-6 0 -4 2.27 8.65
-6 0 4 22.71 11.12
6 0 -4 8.36 10.71
6 0 4 15.91 10.43
-6 0 -5 26.92 10.69
-6 0 5 21.96 10.05
6 0 -5 49.82 13.80
6 0 5 25.91 12.11
-6 0 6 1.27 9.94
-6 0 -6 2.80 9.85
6 0 -6 28.72 13.27
6 0 6 -2.13 9.67
-6 0 -7 2.81 9.55
-6 0 7 0.68 9.47
6 0 -7 2.68 12.11
6 0 7 -7.05 10.54
6 0 8 6.52 7.20
-6 0 8 -6.25 9.68
6 0 -8 -12.95 12.06
6 0 8 5.68 10.15
6 0 9 12.94 8.46
-6 0 9 16.86 10.11
6 0 -9 10.18 12.07
6 0 9 37.05 11.24
6 0 10 -6.14 8.32
-6 0 10 20.86 12.53
6 0 -10 33.05 13.71
6 0 10 12.14 10.09
-6 0 11 9.14 11.24
6 0 11 -4.85 7.88
6 0 -11 9.80 12.78
6 0 12 1.09 8.62
-6 0 12 -7.50 10.55
6 0 13 28.62 10.95
6 -1 13 -13.05 9.66
6 -1 12 11.60 9.53
-6 1 12 -12.18 11.73
-6 1 11 14.88 11.64
6 -1 11 -0.05 7.98
6 1 -11 34.97 16.36
6 -1 10 8.84 8.39
-6 1 10 8.01 11.08
6 1 -10 16.08 13.58
6 -1 10 15.35 10.39
6 -1 9 4.57 7.68
-6 1 9 3.11 10.77
6 1 -9 19.80 13.30
6 -1 9 4.55 9.88
6 -1 8 4.60 8.08
-6 1 8 11.83 9.67
6 1 -8 10.84 11.83
6 -1 8 3.60 9.55
-6 -1 -7 -5.01 8.48
-6 1 7 21.59 11.80
6 1 -7 13.91 12.67
6 -1 7 2.33 10.89
-6 -1 -6 30.50 10.99
-6 1 6 19.37 10.77
6 1 -6 34.79 13.06
6 -1 6 38.47 12.26
-6 -1 -5 -7.68 9.50
-6 1 5 2.03 10.05
6 1 -5 -16.60 12.88
6 -1 5 -7.58 9.47
-6 -1 -4 13.95 9.90
-6 1 4 16.10 9.13
6 1 -4 25.97 11.90
6 -1 4 25.02 11.62
-6 1 3 21.55 11.00
-6 -1 -3 17.80 10.02
6 1 -3 23.65 12.48
6 -1 3 33.98 12.35
-6 1 2 76.73 15.04
-6 -1 -2 77.64 14.66
6 -1 2 75.44 13.99
6 1 -2 74.24 14.37
-6 1 1 12.31 10.26
-6 -1 -1 -4.18 8.88
6 -1 1 -3.85 10.12
6 1 -1 21.03 12.38
-6 -1 0 12.08 9.96
-6 1 0 -10.67 9.81
6 -1 0 -4.62 10.95
6 1 0 13.15 11.04
-6 -1 1 -4.63 10.51
-6 1 -1 -14.27 10.02
6 -1 -1 0.19 10.48
6 1 1 17.96 11.97
-6 -1 2 79.46 15.30
-6 1 -2 75.85 14.42
6 1 2 93.92 15.45
6 -1 -2 71.70 14.99
-6 -1 3 18.77 10.23
-6 1 -3 12.48 8.37
6 -1 -3 11.88 10.52
6 1 3 4.55 10.29
-6 -1 4 2.62 8.90
-6 1 -4 5.70 8.82
6 -1 -4 15.34 12.56
6 1 4 7.99 10.57
-6 1 -5 -7.88 9.57
-6 -1 5 -2.36 9.92
6 -1 -5 -4.59 11.56
6 1 5 14.28 11.51
-6 1 -6 34.38 11.95
-6 -1 6 23.39 10.51
6 -1 -6 35.63 13.97
6 1 6 34.84 11.89
-6 -1 7 12.63 9.58
6 -1 -7 22.62 12.90
6 1 7 16.24 10.95
6 1 8 16.13 8.42
-6 -1 8 23.25 12.42
6 -1 -8 23.83 12.62
6 1 8 11.97 11.25
6 1 9 11.60 9.61
-6 -1 9 16.77 10.83
6 -1 -9 17.76 12.43
6 1 9 15.53 11.24
6 1 10 15.22 9.46
-6 -1 10 -0.15 10.37
6 -1 -10 34.45 14.59
6 1 10 27.97 12.15
-6 -1 11 9.64 10.54
6 1 11 18.51 9.50
6 -1 -11 12.35 13.21
6 1 11 11.76 10.45
6 1 12 5.01 8.31
-6 -1 12 -7.25 11.07
6 -2 13 33.18 10.86
-6 2 13 27.70 12.92
6 -2 12 -5.87 9.25
-6 2 12 5.72 11.19
-6 2 11 5.98 10.30
6 -2 11 24.48 9.91
6 2 -11 11.63 13.52
6 -2 10 32.52 10.60
-6 2 10 24.05 12.39
6 2 -10 28.93 13.44
6 -2 9 8.47 7.61
-6 2 9 -9.92 10.83
6 2 -9 17.01 11.90
6 -2 9 4.76 9.33
6 -2 8 4.74 8.27
-6 2 8 18.64 10.96
6 2 -8 -8.25 11.99
6 -2 8 13.94 10.99
-6 -2 -7 11.62 9.90
-6 2 7 2.20 9.67
6 2 -7 12.93 10.95
6 -2 7 3.29 10.15
-6 -2 -6 27.75 11.85
-6 2 6 19.80 10.85
6 2 -6 21.72 11.79
6 -2 6 33.89 11.34
-6 -2 -5 81.79 14.94
-6 2 5 60.70 14.07
6 2 -5 56.60 14.18
6 -2 5 66.59 13.83
-6 -2 -4 15.17 10.11
-6 2 4 18.74 10.57
6 -2 4 31.83 12.34
6 2 -4 24.60 12.10
-6 2 3 24.53 10.39
-6 -2 -3 1.04 9.68
6 -2 3 41.07 12.44
6 2 -3 20.13 11.12
-6 -2 -2 -5.25 9.59
-6 2 2 6.86 10.24
6 -2 2 29.46 12.17
6 2 -2 3.51 11.01
-6 2 1 5.72 8.81
-6 -2 -1 6.86 9.30
6 -2 1 17.60 11.21
6 2 -1 29.17 12.20
-6 -2 0 139.58 18.52
-6 2 0 158.41 18.39
6 -2 0 189.85 20.68
6 2 0 214.28 21.01
-6 -2 1 2.61 9.32
-6 2 -1 15.82 9.54
6 -2 -1 24.51 12.13
6 2 1 38.23 12.04
-6 2 -2 0.97 8.61
-6 -2 2 12.96 10.03
6 -2 -2 24.31 12.51
6 2 2 -1.90 10.17
-6 -2 3 46.60 13.74
-6 2 -3 35.73 11.46
6 -2 -3 19.35 11.98
6 2 3 19.07 11.11
-6 2 -4 35.03 11.35
-6 -2 4 49.95 13.37
6 -2 -4 58.23 18.69
6 2 4 17.51 10.47
-6 2 -5 53.39 12.89
-6 -2 5 56.72 15.44
6 -2 -5 71.31 15.49
6 2 5 60.43 13.12
-6 2 -6 14.50 10.05
-6 -2 6 30.34 11.49
6 -2 -6 33.74 13.24
6 2 6 28.24 11.11
-6 -2 7 13.41 10.96
6 -2 -7 19.40 13.74
6 2 7 23.50 10.80
-6 -2 8 18.92 11.62
6 -2 -8 -1.65 11.76
6 2 8 16.56 10.91
6 2 9 21.80 9.55
-6 -2 9 18.76 11.47
6 -2 -9 17.93 13.13
6 2 9 -0.34 9.43
6 2 10 7.12 8.24
-6 -2 10 19.10 11.37
6 -2 -10 34.54 15.32
6 2 10 42.60 12.35
-6 -2 11 8.80 10.95
6 2 11 7.77 8.88
6 -2 -11 37.04 15.18
6 2 11 2.96 9.73
6 -3 14 12.62 9.55
6 -3 13 18.43 10.51
-6 3 13 8.82 11.80
6 -3 12 2.50 8.07
-6 3 12 11.44 11.79
-6 3 11 17.53 12.05
6 -3 11 30.54 10.33
6 -3 10 15.53 8.77
-6 3 10 29.23 12.66
6 3 -10 33.02 15.03
6 -3 9 2.06 7.49
-6 3 9 9.53 11.85
6 3 -9 18.66 12.95
6 -3 8 26.86 9.93
-6 3 8 5.31 9.74
6 -3 8 11.81 10.37
-6 -3 -7 53.89 13.46
6 -3 7 31.24 9.63
-6 3 7 74.33 15.55
6 -3 7 52.14 13.25
6 3 -7 54.90 14.36
-6 -3 -6 12.33 9.90
-6 3 6 -2.34 9.34
6 -3 6 10.69 10.82
6 3 -6 3.53 10.85
-6 -3 -5 30.03 11.34
-6 3 5 23.89 10.83
6 -3 5 19.22 10.69
6 3 -5 31.75 13.26
-6 3 4 14.26 10.04
-6 -3 -4 10.86 9.74
6 -3 4 29.42 12.50
6 3 -4 8.08 10.46
-6 3 3 7.18 9.72
-6 -3 -3 10.83 9.87
6 -3 3 10.83 10.49
6 3 -3 5.06 10.53
-6 -3 -2 52.93 14.09
-6 3 2 75.77 14.53
6 -3 2 78.74 14.75
-6 3 1 6.71 8.85
-6 -3 -1 27.59 11.03
6 -3 1 11.25 11.58
6 3 -1 3.94 10.22
-6 -3 0 11.64 10.11
-6 3 0 14.28 9.86
6 -3 0 29.36 11.88
6 3 0 24.62 12.85
-6 -3 1 21.23 10.63
-6 3 -1 -1.69 8.94
6 -3 -1 0.07 11.46
6 3 1 26.24 12.57
-6 -3 2 68.20 14.51
-6 3 -2 33.16 10.98
6 -3 -2 58.65 14.61
6 3 2 78.83 14.96
-6 -3 3 -10.29 10.02
-6 3 -3 5.31 9.62
6 -3 -3 2.61 11.20
6 3 3 6.28 10.31
-6 3 -4 24.78 10.96
-6 -3 4 14.83 11.05
6 -3 -4 33.62 13.76
6 3 4 29.42 11.67
-6 3 -5 30.46 10.89
-6 -3 5 20.69 11.22
6 -3 -5 17.85 11.21
6 3 5 16.07 10.65
-6 3 -6 15.03 10.76
-6 -3 6 5.55 9.72
6 -3 -6 -8.28 10.94
6 3 6 10.38 10.37
-6 -3 7 27.47 11.26
6 -3 -7 63.45 16.71
6 3 7 41.31 12.65
-6 -3 8 15.43 11.36
6 -3 -8 22.10 13.18
6 3 8 20.58 11.02
6 3 9 16.03 9.55
-6 -3 9 19.59 11.36
6 -3 -9 33.70 15.30
6 3 9 33.26 12.16
6 3 10 39.59 11.44
-6 -3 10 24.01 12.07
6 -3 -10 11.48 12.53
6 3 10 39.21 12.75
6 3 11 20.39 11.23
6 3 12 9.25 10.06
6 -4 14 5.60 8.17
6 -4 13 9.96 8.74
-6 4 13 27.15 12.23
-6 4 12 19.89 12.52
6 -4 12 11.05 9.44
-6 4 11 65.62 14.82
6 -4 11 53.91 11.74
6 -4 10 9.99 8.27
-6 4 10 5.69 10.40
6 -4 9 15.41 9.74
-6 4 9 7.80 10.13
6 4 -9 24.40 14.22
6 -4 8 23.62 9.16
-6 4 8 62.00 14.31
6 -4 8 37.01 11.50
6 4 -8 32.75 13.07
-6 -4 -7 -10.30 9.49
6 -4 7 -2.11 7.22
-6 4 7 -1.19 10.12
6 -4 7 -1.74 10.17
6 4 -7 7.48 12.32
-6 4 6 39.25 12.36
-6 -4 -6 4.69 9.47
6 -4 6 33.10 11.83
6 4 -6 22.08 12.73
-6 -4 -5 16.87 10.61
-6 4 5 13.76 9.87
6 -4 5 15.66 11.44
6 4 -5 -3.23 10.69
-6 4 4 6.46 8.94
-6 -4 -4 5.61 9.55
6 -4 4 28.97 12.05
6 4 -4 19.14 10.99
-6 4 3 2.19 8.93
-6 -4 -3 -0.82 9.47
6 -4 3 7.31 11.03
6 4 -3 13.25 10.81
-6 -4 -2 4.04 9.88
-6 4 2 14.10 10.32
6 -4 2 0.64 10.73
6 4 -2 18.20 11.49
-6 4 1 -3.04 8.79
-6 -4 -1 -6.20 9.00
6 -4 1 -1.71 10.25
6 4 -1 5.01 11.50
-6 -4 0 35.96 11.20
-6 4 0 33.96 11.15
6 -4 0 67.71 14.16
6 4 0 44.14 13.12
-6 4 -1 8.14 8.56
-6 -4 1 0.69 8.91
6 -4 -1 10.91 11.74
6 4 1 13.37 10.29
-6 -4 2 0.41 9.68
-6 4 -2 30.36 11.39
6 -4 -2 40.55 13.85
6 4 2 29.67 12.71
-6 4 -3 1.65 8.86
-6 -4 3 20.89 10.78
6 -4 -3 20.33 12.91
6 4 3 20.36 11.67
-6 -4 4 1.83 9.50
-6 4 -4 8.76 9.01
6 -4 -4 17.50 15.16
6 4 4 16.54 12.21
-6 4 -5 10.66 9.57
-6 -4 5 36.54 13.60
6 -4 -5 6.61 11.51
6 4 5 13.34 11.29
-6 -4 6 49.67 12.71
6 -4 -6 50.18 15.11
6 4 6 30.71 12.01
-6 -4 7 8.38 9.43
6 -4 -7 25.39 14.80
6 4 7 12.77 10.48
6 4 8 52.64 12.23
-6 -4 8 38.57 13.01
6 -4 -8 40.96 14.68
6 4 8 50.30 12.39
6 4 9 24.43 10.14
-6 -4 9 33.03 13.11
6 -4 -9 15.85 14.53
6 4 9 27.81 11.74
6 -4 -10 37.28 16.15
6 4 10 16.23 10.62
6 4 11 80.51 14.91
6 4 12 10.03 10.65
6 -5 13 10.80 7.96
-6 5 13 22.44 12.56
-6 5 12 5.99 10.48
6 -5 12 8.45 8.27
6 -5 11 1.00 7.83
-6 5 11 3.54 10.65
6 -5 10 23.63 9.43
-6 5 10 19.94 11.97
6 -5 9 0.03 7.41
-6 5 9 13.00 11.02
6 -5 8 18.02 8.24
-6 5 8 10.48 9.45
6 5 -8 -6.21 11.62
-6 -5 -7 20.74 10.67
6 -5 7 12.31 9.08
-6 5 7 10.10 9.78
6 -5 7 31.64 11.78
6 5 -7 38.33 13.64
6 -5 6 6.40 8.15
-6 5 6 1.53 9.11
6 -5 6 9.09 10.04
6 5 -6 23.95 12.25
-6 -5 -5 21.19 9.59
-6 5 5 17.64 11.48
6 -5 5 29.76 12.20
6 5 -5 26.27 13.00
-6 -5 -4 5.42 9.14
-6 5 4 14.81 10.85
6 -5 4 -9.01 10.39
6 5 -4 -4.69 11.00
-6 5 3 9.70 9.34
-6 -5 -3 16.46 10.26
6 -5 3 19.72 10.57
6 5 -3 9.51 11.01
-6 -5 -2 -3.05 9.43
-6 5 2 -2.41 8.37
6 -5 2 1.38 10.36
6 5 -2 -8.52 11.64
-6 5 1 4.85 8.80
-6 -5 -1 16.93 10.80
6 -5 1 -2.70 10.27
-6 -5 0 50.80 13.04
-6 5 0 89.74 14.70
6 -5 0 106.31 17.45
6 5 0 80.67 15.47
-6 5 -1 17.14 10.18
-6 -5 1 11.42 9.83
6 -5 -1 9.05 10.99
6 5 1 1.74 10.61
-6 -5 2 -4.60 8.96
-6 5 -2 4.71 9.18
6 -5 -2 -1.01 11.11
6 5 2 -4.34 10.36
-6 -5 3 10.60 9.97
-6 5 -3 15.44 10.00
6 -5 -3 23.33 13.16
6 5 3 7.69 10.87
-6 -5 4 -6.78 8.78
-6 5 -4 2.65 8.62
6 -5 -4 1.99 11.60
6 5 4 -7.57 11.51
-6 5 -5 7.15 8.70
-6 -5 5 7.78 9.11
6 -5 -5 33.98 14.43
6 5 5 21.26 11.45
-6 -5 6 1.40 8.85
6 -5 -6 10.98 13.35
6 5 6 16.29 11.48
-6 -5 7 31.70 11.87
6 -5 -7 11.63 12.89
6 5 7 20.82 11.20
6 5 8 6.12 7.66
-6 -5 8 5.01 10.16
6 -5 -8 13.96 13.56
6 5 8 -1.42 10.03
6 -5 -9 27.69 16.16
6 5 9 30.79 11.55
6 5 10 45.72 12.84
6 5 11 23.61 11.00
6 5 12 37.23 12.05
6 5 13 27.79 11.72
-6 6 13 16.50 12.19
-6 6 12 6.70 11.57
6 -6 12 -5.23 8.16
6 -6 11 4.27 8.45
-6 6 11 5.20 10.68
6 -6 10 8.26 7.79
-6 6 10 14.75 11.61
6 -6 9 21.72 9.57
-6 6 9 20.56 11.94
6 -6 8 3.89 6.82
-6 6 8 14.07 10.72
6 -6 7 17.39 9.08
-6 6 7 6.69 9.70
6 -6 6 3.56 6.90
-6 -6 -6 14.54 10.07
-6 6 6 17.15 10.16
6 -6 6 13.83 10.98
6 6 -6 4.67 11.55
-6 6 5 26.66 12.37
-6 -6 -5 8.27 10.34
6 -6 5 20.64 11.89
6 6 -5 -1.36 11.00
-6 -6 -4 31.06 12.20
-6 6 4 19.22 10.26
6 -6 4 -14.09 12.35
6 6 -4 7.92 11.13
-6 6 3 9.24 9.38
-6 -6 -3 26.48 11.56
6 -6 3 6.07 11.65
6 6 -3 1.36 11.29
-6 -6 -2 4.95 8.79
-6 6 2 7.33 9.89
6 -6 2 5.84 11.78
6 6 -2 8.31 10.51
-6 -6 -1 15.34 10.36
-6 6 1 31.39 10.71
6 -6 1 38.46 13.31
6 6 -1 30.87 13.06
-6 6 0 48.25 11.84
-6 -6 0 30.59 11.54
6 -6 0 39.51 14.00
6 6 0 40.05 12.82
-6 6 -1 -3.35 9.78
-6 -6 1 10.50 9.24
6 -6 -1 33.38 14.16
6 6 1 23.88 11.22
-6 6 -2 14.17 10.41
-6 -6 2 12.00 10.04
6 -6 -2 4.63 11.70
6 6 2 4.37 10.49
-6 -6 3 19.56 10.74
-6 6 -3 16.74 9.87
6 -6 -3 25.71 13.14
6 6 3 25.45 14.96
-6 -6 4 10.98 10.74
-6 6 -4 21.07 9.94
6 -6 -4 14.23 11.27
6 6 4 28.02 12.30
-6 -6 5 11.74 10.87
6 -6 -5 -11.78 12.04
6 6 5 10.16 10.61
-6 -6 6 0.96 10.18
6 -6 -6 -2.33 12.54
6 6 6 9.44 10.30
6 -6 -7 39.34 15.41
6 6 7 27.83 12.40
6 6 8 15.55 11.19
6 6 9 23.53 12.48
6 6 10 7.87 10.66
6 6 11 10.94 10.44
6 6 12 -5.00 10.12
6 6 13 0.72 10.17
-6 -7 -11 20.01 13.52
-6 7 11 13.58 12.07
-6 7 10 0.46 11.24
-6 7 9 -9.47 10.68
-6 7 8 -5.86 9.88
-6 7 7 15.22 10.80
-6 7 6 1.47 9.57
-6 7 5 9.93 9.75
6 -7 5 -6.57 11.38
-6 7 4 15.59 10.01
6 -7 4 17.72 11.92
-6 7 3 11.95 10.06
-6 -7 -3 43.19 11.81
6 -7 3 40.84 13.94
6 7 -3 67.99 15.17
-6 -7 -2 24.53 11.76
-6 7 2 12.18 9.09
6 -7 2 24.53 12.54
6 7 -2 17.50 10.96
-6 7 1 6.11 8.96
-6 -7 -1 -9.82 10.29
6 -7 1 22.63 12.93
6 7 -1 24.60 13.01
-6 7 0 21.59 10.75
-6 -7 0 36.36 12.50
6 -7 0 42.99 14.89
6 7 0 46.38 13.55
-6 -7 1 22.74 11.63
-6 7 -1 24.29 10.59
6 -7 -1 9.79 12.10
6 7 1 28.57 13.43
-6 -7 2 22.23 10.48
-6 7 -2 10.48 9.72
6 -7 -2 12.39 12.19
6 7 2 11.25 10.57
-6 -7 3 24.53 11.51
-6 7 -3 31.29 11.20
6 -7 -3 41.76 14.60
6 7 3 54.46 14.06
-6 -7 4 16.16 11.26
6 -7 -4 -10.21 13.03
6 7 4 25.18 12.27
6 -7 -5 7.78 12.33
6 7 5 36.79 13.76
6 -7 -6 7.86 12.62
6 7 6 0.94 10.41
6 7 7 44.14 13.84
6 7 8 32.71 12.97
6 7 9 -5.59 10.05
6 7 10 23.17 11.76
6 7 11 7.13 10.76
6 -8 4 16.05 11.40
6 -8 3 27.59 12.83
6 -8 2 43.36 13.94
6 -8 1 19.00 12.93
6 -8 0 3.81 12.45
6 -8 -1 21.26 13.52
6 -8 -2 62.42 17.32
6 -8 -3 45.66 15.53
6 -8 -4 25.40 13.93
6 -9 3 25.74 13.32
6 -9 2 6.12 12.19
6 -9 1 38.86 14.97
6 -9 0 28.20 14.49
6 -9 -1 45.89 15.68
6 -9 -2 13.04 12.71
6 -10 2 24.38 13.41
6 -10 1 30.61 13.69
6 -10 0 13.87 13.83
0 0 0 0.00 0.00
TITL 210402a in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 0.71073 4.603354 15.154181 24.175357 90.0000 90.0000 90.0000
ZERR 7.00 0.000219 0.000694 0.000858 0.0000 0.0000 0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N O
UNIT 77.00 70.00 7.00 7.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 85871
_shelx_res_file
;
TITL 210402a_a.res in P2(1)2(1)2(1)
210402a.res
created by SHELXL-2018/1 at 12:59:48 on 06-Apr-2021
REM Old TITL 210402a in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.121, Rweak 0.043, Alpha 0.001, Orientation as input
REM Flack x = -4.940 ( 2.017 ) from Parsons' quotients
REM Formula found by SHELXT: C24 N2
CELL 0.71073 4.6034 15.1542 24.1754 90 90 90
ZERR 4 0.0002 0.0007 0.0009 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H
UNIT 104 64
L.S. 20
PLAN 20
BOND $H
list 4
fmap 2 53
ACTA
OMIT 0 1 2
OMIT 0 0 2
OMIT 0 1 1
REM
REM
REM
WGHT 0.039900 0.540700
FVAR 0.70593
C1 1 0.250233 0.455748 0.569435 11.00000 0.02180 0.02443 =
0.01865 -0.00383 0.00554 -0.00334
C2 1 0.440225 0.473550 0.615077 11.00000 0.02711 0.01930 =
0.02031 -0.00213 0.00393 0.00106
C3 1 0.592486 0.498421 0.652441 11.00000 0.02735 0.01741 =
0.02322 -0.00024 0.00392 0.00191
C4 1 0.751393 0.538345 0.693546 11.00000 0.02470 0.01995 =
0.02197 0.00306 -0.00039 0.00305
C5 1 0.870403 0.583212 0.727521 11.00000 0.02264 0.02094 =
0.01917 0.00359 0.00044 0.00180
C6 1 0.979951 0.645941 0.767066 11.00000 0.02056 0.02408 =
0.01651 0.00153 0.00151 -0.00352
C7 1 1.187279 0.620790 0.806257 11.00000 0.02514 0.02498 =
0.02332 0.00597 -0.00074 -0.00171
AFIX 43
H7 2 1.262529 0.563841 0.805862 11.00000 -1.20000
AFIX 0
C8 1 1.280589 0.680775 0.845692 11.00000 0.02572 0.03503 =
0.02133 0.00512 -0.00694 -0.00468
AFIX 43
H8 2 1.417729 0.664064 0.871925 11.00000 -1.20000
AFIX 0
C9 1 1.169306 0.765601 0.845964 11.00000 0.02617 0.03182 =
0.01969 -0.00205 -0.00216 -0.00812
AFIX 43
H9 2 1.230444 0.805469 0.872792 11.00000 -1.20000
AFIX 0
C10 1 0.968262 0.791692 0.806784 11.00000 0.02384 0.02340 =
0.02303 -0.00046 0.00124 -0.00313
AFIX 43
H10 2 0.898169 0.849244 0.807273 11.00000 -1.20000
AFIX 0
C11 1 0.868736 0.733069 0.766500 11.00000 0.02048 0.02339 =
0.01666 0.00183 0.00216 -0.00176
C12 1 0.659503 0.756900 0.724017 11.00000 0.02937 0.02227 =
0.02086 -0.00240 -0.00457 -0.00268
AFIX 43
H12 2 0.618597 0.711742 0.699159 11.00000 -1.20000
AFIX 0
C13 1 0.517623 0.830438 0.714275 11.00000 0.02488 0.02480 =
0.02462 -0.00551 -0.00538 0.00056
AFIX 43
H13 2 0.550528 0.878785 0.737125 11.00000 -1.20000
AFIX 0
C14 1 0.307992 0.839276 0.668453 11.00000 0.02058 0.02461 =
0.02044 -0.00132 0.00103 0.00108
C15 1 0.174152 0.919023 0.655296 11.00000 0.02403 0.01993 =
0.02117 -0.00038 0.00238 -0.00181
AFIX 43
H15 2 0.218318 0.969579 0.675416 11.00000 -1.20000
AFIX 0
C16 1 -0.024710 0.923240 0.612292 11.00000 0.03366 0.02124 =
0.02371 0.00484 0.00005 0.00515
AFIX 43
H16 2 -0.114100 0.976703 0.604104 11.00000 -1.20000
AFIX 0
C17 1 -0.092557 0.848948 0.581255 11.00000 0.02587 0.02689 =
0.01768 0.00350 -0.00092 0.00173
AFIX 43
H17 2 -0.226582 0.852844 0.552574 11.00000 -1.20000
AFIX 0
C18 1 0.040318 0.768608 0.593127 11.00000 0.02094 0.02475 =
0.01894 -0.00082 0.00139 0.00128
C19 1 0.233135 0.765843 0.637339 11.00000 0.03423 0.02331 =
0.03433 -0.00602 -0.01110 0.01067
AFIX 43
H19 2 0.316351 0.711884 0.646541 11.00000 -1.20000
AFIX 0
C20 1 -0.022211 0.687155 0.562042 11.00000 0.02411 0.03092 =
0.02111 -0.00375 -0.00540 0.00125
AFIX 43
H20 2 -0.174216 0.687321 0.536702 11.00000 -1.20000
AFIX 0
C21 1 0.128324 0.614371 0.568730 11.00000 0.03794 0.02643 =
0.02252 0.00038 -0.01156 -0.00331
AFIX 43
H21 2 0.285437 0.620009 0.592654 11.00000 -1.20000
AFIX 0
C22 1 0.093541 0.526236 0.545394 11.00000 0.02582 0.02558 =
0.01698 -0.00055 0.00327 -0.00471
C23 1 -0.089714 0.507797 0.500782 11.00000 0.02747 0.03194 =
0.01904 -0.00065 -0.00096 -0.00351
AFIX 43
H23 2 -0.194796 0.553344 0.484524 11.00000 -1.20000
AFIX 0
C24 1 -0.117274 0.423250 0.480488 11.00000 0.02566 0.03984 =
0.02169 -0.00978 -0.00009 -0.00644
AFIX 43
H24 2 -0.238731 0.412385 0.450511 11.00000 -1.20000
AFIX 0
C25 1 0.034607 0.354533 0.504444 11.00000 0.03324 0.02845 =
0.03154 -0.01386 0.00213 -0.00467
AFIX 43
H25 2 0.013435 0.297496 0.490833 11.00000 -1.20000
AFIX 0
C26 1 0.218196 0.370438 0.548662 11.00000 0.02744 0.02689 =
0.02668 -0.00639 0.00214 0.00082
AFIX 43
H26 2 0.320639 0.324050 0.564593 11.00000 -1.20000
AFIX 0
HKLF 4
REM 210402a_a.res in P2(1)2(1)2(1)
REM R1 = 0.0578 for 4184 Fo > 4sig(Fo) and 0.0839 for all 5357 data
REM 235 parameters refined using 0 restraints
END
WGHT 0.0399 0.5408
REM Highest difference peak 0.253, deepest hole -0.208, 1-sigma level 0.049
Q1 1 0.1205 0.5771 0.5409 11.00000 0.05 0.25
Q2 1 0.0477 0.7232 0.5806 11.00000 0.05 0.22
Q3 1 0.2944 0.4180 0.5551 11.00000 0.05 0.22
Q4 1 0.0328 0.5170 0.5239 11.00000 0.05 0.21
Q5 1 0.1751 0.8039 0.6614 11.00000 0.05 0.21
Q6 1 0.4599 0.8366 0.6801 11.00000 0.05 0.20
Q7 1 0.3776 0.8283 0.6971 11.00000 0.05 0.19
Q8 1 0.4032 0.5172 0.6404 11.00000 0.05 0.19
Q9 1 -0.0065 0.8803 0.5984 11.00000 0.05 0.19
Q10 1 1.0074 0.7601 0.7799 11.00000 0.05 0.19
Q11 1 0.9888 0.6949 0.7610 11.00000 0.05 0.19
Q12 1 -0.1165 0.4619 0.4974 11.00000 0.05 0.19
Q13 1 1.1566 0.7153 0.8494 11.00000 0.05 0.18
Q14 1 -0.1157 0.8040 0.5964 11.00000 0.05 0.18
Q15 1 -0.0063 0.6440 0.5787 11.00000 0.05 0.18
Q16 1 0.3114 0.8820 0.6455 11.00000 0.05 0.18
Q17 1 0.6713 0.8020 0.7056 11.00000 0.05 0.18
Q18 1 0.1485 0.4931 0.5653 11.00000 0.05 0.18
Q19 1 0.0110 0.9062 0.6407 11.00000 0.05 0.18
Q20 1 0.1131 0.4154 0.5602 11.00000 0.05 0.18
;
_shelx_res_checksum 26370
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2502(5) 0.45575(15) 0.56944(9) 0.0216(5) Uani d 1 . .
C C2 0.4402(5) 0.47355(14) 0.61508(9) 0.0222(5) Uani d 1 . .
C C3 0.5925(5) 0.49842(14) 0.65244(9) 0.0227(5) Uani d 1 . .
C C4 0.7514(5) 0.53835(14) 0.69355(9) 0.0222(5) Uani d 1 . .
C C5 0.8704(5) 0.58321(15) 0.72752(9) 0.0209(4) Uani d 1 . .
C C6 0.9800(5) 0.64594(14) 0.76707(8) 0.0204(4) Uani d 1 . .
C C7 1.1873(5) 0.62079(15) 0.80626(9) 0.0245(5) Uani d 1 . .
H H7 1.262529 0.563841 0.805862 0.029 Uiso calc 1 . .
C C8 1.2806(6) 0.68078(16) 0.84569(9) 0.0274(5) Uani d 1 . .
H H8 1.417729 0.664064 0.871925 0.033 Uiso calc 1 . .
C C9 1.1693(5) 0.76560(16) 0.84596(9) 0.0259(5) Uani d 1 . .
H H9 1.230444 0.805469 0.872792 0.031 Uiso calc 1 . .
C C10 0.9683(5) 0.79169(15) 0.80678(9) 0.0234(5) Uani d 1 . .
H H10 0.898169 0.849244 0.807273 0.028 Uiso calc 1 . .
C C11 0.8687(5) 0.73307(14) 0.76650(8) 0.0202(4) Uani d 1 . .
C C12 0.6595(5) 0.75690(15) 0.72402(9) 0.0242(5) Uani d 1 . .
H H12 0.618597 0.711742 0.699159 0.029 Uiso calc 1 . .
C C13 0.5176(5) 0.83044(15) 0.71427(9) 0.0248(5) Uani d 1 . .
H H13 0.550528 0.878785 0.737125 0.030 Uiso calc 1 . .
C C14 0.3080(5) 0.83928(15) 0.66845(9) 0.0219(5) Uani d 1 . .
C C15 0.1742(5) 0.91902(15) 0.65530(9) 0.0217(5) Uani d 1 . .
H H15 0.218318 0.969579 0.675416 0.026 Uiso calc 1 . .
C C16 -0.0247(6) 0.92324(15) 0.61229(9) 0.0262(5) Uani d 1 . .
H H16 -0.114100 0.976703 0.604104 0.031 Uiso calc 1 . .
C C17 -0.0926(5) 0.84895(15) 0.58126(9) 0.0235(5) Uani d 1 . .
H H17 -0.226582 0.852844 0.552574 0.028 Uiso calc 1 . .
C C18 0.0403(5) 0.76861(15) 0.59313(8) 0.0215(5) Uani d 1 . .
C C19 0.2331(6) 0.76584(16) 0.63734(10) 0.0306(6) Uani d 1 . .
H H19 0.316351 0.711884 0.646541 0.037 Uiso calc 1 . .
C C20 -0.0222(5) 0.68716(16) 0.56204(9) 0.0254(5) Uani d 1 . .
H H20 -0.174216 0.687321 0.536702 0.030 Uiso calc 1 . .
C C21 0.1283(6) 0.61437(16) 0.56873(9) 0.0290(5) Uani d 1 . .
H H21 0.285437 0.620009 0.592654 0.035 Uiso calc 1 . .
C C22 0.0935(5) 0.52624(15) 0.54539(9) 0.0228(5) Uani d 1 . .
C C23 -0.0897(6) 0.50780(16) 0.50078(9) 0.0261(5) Uani d 1 . .
H H23 -0.194796 0.553344 0.484524 0.031 Uiso calc 1 . .
C C24 -0.1173(6) 0.42325(17) 0.48049(10) 0.0291(5) Uani d 1 . .
H H24 -0.238731 0.412385 0.450511 0.035 Uiso calc 1 . .
C C25 0.0346(6) 0.35453(16) 0.50444(10) 0.0311(6) Uani d 1 . .
H H25 0.013435 0.297496 0.490833 0.037 Uiso calc 1 . .
C C26 0.2182(6) 0.37044(16) 0.54866(10) 0.0270(5) Uani d 1 . .
H H26 0.320639 0.324050 0.564593 0.032 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0218(11) 0.0244(11) 0.0187(10) -0.0033(9) 0.0055(9) -0.0038(8)
C2 0.0271(12) 0.0193(10) 0.0203(10) 0.0011(9) 0.0039(9) -0.0021(8)
C3 0.0274(12) 0.0174(10) 0.0232(10) 0.0019(9) 0.0039(9) -0.0002(8)
C4 0.0247(12) 0.0199(10) 0.0220(10) 0.0030(9) -0.0004(9) 0.0031(8)
C5 0.0226(11) 0.0209(10) 0.0192(10) 0.0018(9) 0.0004(9) 0.0036(8)
C6 0.0206(11) 0.0241(11) 0.0165(9) -0.0035(9) 0.0015(9) 0.0015(8)
C7 0.0251(12) 0.0250(11) 0.0233(11) -0.0017(10) -0.0007(9) 0.0060(9)
C8 0.0257(12) 0.0350(13) 0.0213(11) -0.0047(11) -0.0069(10) 0.0051(10)
C9 0.0262(12) 0.0318(12) 0.0197(10) -0.0081(10) -0.0022(9) -0.0020(9)
C10 0.0238(12) 0.0234(11) 0.0230(10) -0.0031(9) 0.0012(10) -0.0005(8)
C11 0.0205(11) 0.0234(11) 0.0167(9) -0.0018(9) 0.0022(9) 0.0018(8)
C12 0.0294(13) 0.0223(11) 0.0209(10) -0.0027(10) -0.0046(10) -0.0024(8)
C13 0.0249(12) 0.0248(11) 0.0246(11) 0.0006(10) -0.0054(9) -0.0055(9)
C14 0.0206(11) 0.0246(11) 0.0204(10) 0.0011(9) 0.0010(9) -0.0013(8)
C15 0.0240(12) 0.0199(10) 0.0212(11) -0.0018(9) 0.0024(9) -0.0004(8)
C16 0.0337(14) 0.0212(11) 0.0237(11) 0.0051(11) 0.0000(11) 0.0048(9)
C17 0.0259(12) 0.0269(12) 0.0177(10) 0.0017(10) -0.0009(9) 0.0035(8)
C18 0.0209(11) 0.0248(11) 0.0189(10) 0.0013(9) 0.0014(9) -0.0008(8)
C19 0.0342(14) 0.0233(12) 0.0343(13) 0.0107(11) -0.0111(11) -0.0060(10)
C20 0.0241(12) 0.0309(12) 0.0211(10) 0.0012(10) -0.0054(9) -0.0037(9)
C21 0.0379(15) 0.0264(12) 0.0225(11) -0.0033(11) -0.0116(11) 0.0004(9)
C22 0.0258(12) 0.0256(11) 0.0170(9) -0.0047(10) 0.0033(9) -0.0005(8)
C23 0.0275(12) 0.0319(12) 0.0190(10) -0.0035(10) -0.0010(9) -0.0007(9)
C24 0.0257(13) 0.0398(14) 0.0217(11) -0.0064(11) -0.0001(10) -0.0098(10)
C25 0.0332(14) 0.0285(12) 0.0315(12) -0.0047(11) 0.0021(11) -0.0139(10)
C26 0.0274(13) 0.0269(12) 0.0267(11) 0.0008(10) 0.0021(10) -0.0064(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'
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
C22 C1 C2 . . 119.0(2) ?
C26 C1 C2 . . 121.1(2) ?
C26 C1 C22 . . 119.9(2) ?
C3 C2 C1 . . 172.6(2) ?
C2 C3 C4 . . 172.0(2) ?
C5 C4 C3 . . 171.3(2) ?
C4 C5 C6 . . 171.8(2) ?
C7 C6 C5 . . 120.6(2) ?
C7 C6 C11 . . 120.5(2) ?
C11 C6 C5 . . 118.9(2) ?
C6 C7 H7 . . 120.0 ?
C8 C7 C6 . . 119.9(2) ?
C8 C7 H7 . . 120.0 ?
C7 C8 H8 . . 120.1 ?
C9 C8 C7 . . 119.9(2) ?
C9 C8 H8 . . 120.1 ?
C8 C9 H9 . . 119.7 ?
C10 C9 C8 . . 120.7(2) ?
C10 C9 H9 . . 119.7 ?
C9 C10 H10 . . 119.5 ?
C9 C10 C11 . . 121.1(2) ?
C11 C10 H10 . . 119.5 ?
C6 C11 C12 . . 118.6(2) ?
C10 C11 C6 . . 117.9(2) ?
C10 C11 C12 . . 123.5(2) ?
C11 C12 H12 . . 114.1 ?
C13 C12 C11 . . 131.9(2) ?
C13 C12 H12 . . 114.1 ?
C12 C13 H13 . . 118.8 ?
C12 C13 C14 . . 122.5(2) ?
C14 C13 H13 . . 118.8 ?
C15 C14 C13 . . 122.6(2) ?
C19 C14 C13 . . 119.8(2) ?
C19 C14 C15 . . 117.5(2) ?
C14 C15 H15 . . 119.9 ?
C16 C15 C14 . . 120.2(2) ?
C16 C15 H15 . . 119.9 ?
C15 C16 H16 . . 119.5 ?
C15 C16 C17 . . 121.1(2) ?
C17 C16 H16 . . 119.5 ?
C16 C17 H17 . . 120.0 ?
C16 C17 C18 . . 119.9(2) ?
C18 C17 H17 . . 120.0 ?
C17 C18 C20 . . 122.8(2) ?
C19 C18 C17 . . 117.7(2) ?
C19 C18 C20 . . 119.5(2) ?
C14 C19 C18 . . 123.5(2) ?
C14 C19 H19 . . 118.3 ?
C18 C19 H19 . . 118.3 ?
C18 C20 H20 . . 118.7 ?
C21 C20 C18 . . 122.5(2) ?
C21 C20 H20 . . 118.7 ?
C20 C21 H21 . . 114.2 ?
C20 C21 C22 . . 131.6(2) ?
C22 C21 H21 . . 114.2 ?
C1 C22 C21 . . 118.5(2) ?
C23 C22 C1 . . 118.3(2) ?
C23 C22 C21 . . 123.2(2) ?
C22 C23 H23 . . 119.5 ?
C24 C23 C22 . . 121.1(2) ?
C24 C23 H23 . . 119.5 ?
C23 C24 H24 . . 119.8 ?
C23 C24 C25 . . 120.3(2) ?
C25 C24 H24 . . 119.8 ?
C24 C25 H25 . . 119.9 ?
C24 C25 C26 . . 120.1(2) ?
C26 C25 H25 . . 119.9 ?
C1 C26 H26 . . 119.9 ?
C25 C26 C1 . . 120.3(2) ?
C25 C26 H26 . . 119.9 ?
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
C1 C2 . 1.434(3) ?
C1 C22 . 1.414(3) ?
C1 C26 . 1.395(3) ?
C2 C3 . 1.204(3) ?
C3 C4 . 1.374(3) ?
C4 C5 . 1.199(3) ?
C5 C6 . 1.439(3) ?
C6 C7 . 1.398(3) ?
C6 C11 . 1.416(3) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.386(3) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.384(3) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.382(3) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.396(3) ?
C11 C12 . 1.454(3) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.313(3) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.475(3) ?
C14 C15 . 1.393(3) ?
C14 C19 . 1.387(3) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.387(3) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.389(3) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.392(3) ?
C18 C19 . 1.390(3) ?
C18 C20 . 1.474(3) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C20 C21 . 1.313(3) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.459(3) ?
C22 C23 . 1.397(3) ?
C23 H23 . 0.9300 ?
C23 C24 . 1.378(3) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.382(4) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.384(3) ?
C26 H26 . 0.9300 ?
_cod_database_fobs_code 2022829