#------------------------------------------------------------------------------
#$Date: 2023-05-06 12:45:40 +0200 (Sat, 06 May 2023) $
#$Revision: 283581 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022720.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_2022720
loop_
_publ_author_name
'Aderinto, Stephen O.'
'Thomas, Jim A.'
'Robertson, Craig C.'
_publ_section_title
;
2,2':4,4'':4',4'''-Quaterpyridine: synthesis, crystal-structure
description, and Hirshfeld surface analysis.
;
_journal_coeditor_code ZN2024
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 356
_journal_page_last 360
_journal_paper_doi 10.1107/S2056989023002426
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C20 H14 N4'
_chemical_formula_moiety 'C20 H14 N4'
_chemical_formula_sum 'C20 H14 N4'
_chemical_formula_weight 310.35
_chemical_name_systematic
;
2,2':4,4'':4',4'''-Quaterpyridine
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_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 106.477(2)
_cell_angle_beta 96.768(2)
_cell_angle_gamma 92.720(2)
_cell_formula_units_Z 1
_cell_length_a 3.7794(9)
_cell_length_b 9.132(2)
_cell_length_c 11.115(3)
_cell_measurement_reflns_used 1538
_cell_measurement_temperature 110.0(10)
_cell_measurement_theta_max 27.14
_cell_measurement_theta_min 2.33
_cell_volume 363.98(15)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2016)
;
_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, 2015b)'
_diffrn_ambient_temperature 109.990(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0357
_diffrn_reflns_av_unetI/netI 0.0452
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 6826
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.253
_diffrn_reflns_theta_min 1.929
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.087
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.6890
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2016)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.416
_exptl_crystal_description plate
_exptl_crystal_F_000 162
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.321
_refine_diff_density_min -0.272
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 109
_refine_ls_number_reflns 1617
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.0705
_refine_ls_R_factor_gt 0.0473
_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^)+(0.0544P)^2^+0.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1112
_refine_ls_wR_factor_ref 0.1254
_reflns_number_gt 1176
_reflns_number_total 1617
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2024sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022720.cif.'
_cod_database_code 2022720
_cod_database_fobs_code 2022720
_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
;
2 0 -1 111.29 7.80
2 0 -1 91.09 6.70
2 0 -1 95.69 7.60
2 0 -1 111.79 6.60
-2 0 1 92.79 6.70
-2 0 1 109.49 7.80
-2 0 1 92.49 7.10
-2 0 1 110.29 6.80
4 0 -2 -1.90 3.00
-4 0 2 0.30 3.40
-4 0 2 -0.60 4.30
-3 1 1 51.59 7.10
-3 1 1 35.70 6.50
-3 1 1 42.10 6.50
3 -1 -1 41.60 7.60
3 -1 -1 47.60 6.80
3 -1 -1 48.50 6.70
-1 1 0 4645.14 123.59
-1 1 0 4698.13 121.39
-1 1 0 4628.74 121.39
-1 1 0 4629.34 123.19
-1 1 0 4593.44 122.29
1 -1 0 4685.53 122.29
1 -1 0 4596.84 122.89
1 -1 0 4709.63 121.49
1 -1 0 4650.13 121.39
1 -1 0 4655.33 123.89
1 1 -1 10.90 2.50
1 1 -1 9.90 2.00
1 1 -1 11.20 2.50
-1 -1 1 8.10 2.20
-1 -1 1 10.70 2.10
-1 -1 1 11.30 1.70
-1 -1 1 9.70 2.50
-1 -1 1 11.40 2.30
3 1 -2 2.20 2.60
3 1 -2 0.80 1.90
-3 -1 2 1.70 2.70
-3 -1 2 3.30 3.00
-4 2 1 93.89 12.20
4 -2 -1 80.19 12.50
-2 2 0 121.49 8.80
-2 2 0 122.89 8.60
-2 2 0 130.09 7.00
-2 2 0 133.59 7.10
-2 2 0 127.79 7.90
2 -2 0 123.69 6.90
2 -2 0 126.19 7.00
2 -2 0 122.99 7.70
2 -2 0 126.69 9.40
2 -2 0 132.39 8.60
0 2 -1 1768.12 47.90
0 2 -1 1784.22 49.00
0 2 -1 1807.32 48.90
0 -2 1 1746.53 48.90
0 -2 1 1783.82 49.10
0 -2 1 1825.12 49.10
0 -2 1 1778.82 47.10
0 -2 1 1753.32 47.80
0 -2 1 1776.72 49.30
0 -2 1 1810.12 47.60
0 -2 1 1755.42 48.50
2 2 -2 221.78 10.20
2 2 -2 218.78 12.20
2 2 -2 187.68 11.40
-2 -2 2 202.88 11.10
-2 -2 2 195.38 9.00
-2 -2 2 212.48 11.90
-2 -2 2 199.98 11.10
-2 -2 2 177.88 11.20
4 2 -3 1.80 4.50
-4 -2 3 -6.40 4.00
-4 -2 3 5.30 5.30
-3 3 0 59.59 9.10
-3 3 0 82.09 9.30
3 -3 0 90.19 9.90
3 -3 0 73.09 10.50
-1 3 -1 8.20 2.30
-1 3 -1 9.50 1.60
-1 3 -1 10.10 2.70
-1 3 -1 9.50 2.90
1 -3 1 6.90 2.60
1 -3 1 10.70 1.40
1 -3 1 10.70 2.40
1 -3 1 1.60 1.90
1 -3 1 9.90 2.90
1 3 -2 172.58 9.30
1 3 -2 184.98 8.00
1 3 -2 182.18 9.80
1 3 -2 177.68 8.20
1 3 -2 187.88 9.20
-1 -3 2 176.48 8.20
-1 -3 2 192.78 9.30
-1 -3 2 193.98 9.30
-1 -3 2 179.98 9.20
-1 -3 2 185.18 9.50
-1 -3 2 195.98 8.20
-1 -3 2 190.78 10.10
-1 -3 2 180.98 8.50
3 3 -3 5.50 4.00
-3 -3 3 3.60 3.50
-3 -3 3 5.10 3.30
-4 4 0 22.70 7.60
4 -4 0 39.20 10.40
-2 4 -1 8.80 2.40
-2 4 -1 9.40 3.30
-2 4 -1 13.60 3.80
-2 4 -1 -0.30 2.40
2 -4 1 7.40 3.00
2 -4 1 8.20 3.50
2 -4 1 15.20 4.00
2 -4 1 3.50 2.60
0 4 -2 1228.28 38.10
0 4 -2 1242.18 38.30
0 4 -2 1205.98 36.00
0 4 -2 1215.18 34.50
0 -4 2 1222.78 36.00
0 -4 2 1262.87 35.60
0 -4 2 1234.58 34.60
0 -4 2 1250.27 38.40
0 -4 2 1228.08 38.30
0 -4 2 1187.88 38.10
0 -4 2 1253.87 38.90
0 -4 2 1257.87 37.60
2 4 -3 6.90 2.70
2 4 -3 1.20 1.30
2 4 -3 -0.90 2.20
2 4 -3 4.40 3.10
-2 -4 3 6.00 3.30
-2 -4 3 6.10 2.80
-2 -4 3 4.90 2.70
-2 -4 3 4.30 3.00
-2 -4 3 4.60 2.80
4 4 -4 115.89 15.70
-4 -4 4 158.98 17.80
-3 5 -1 153.58 15.70
3 -5 1 160.28 16.70
3 -5 1 155.78 11.30
3 -5 1 171.38 13.00
-1 5 -2 634.64 25.50
-1 5 -2 667.73 23.60
-1 5 -2 626.54 24.70
-1 5 -2 649.14 18.70
1 -5 2 636.34 24.70
1 -5 2 629.64 23.50
1 -5 2 652.03 25.60
1 -5 2 642.74 18.70
1 -5 2 643.64 25.00
1 5 -3 108.59 10.20
1 5 -3 89.79 6.70
1 5 -3 94.29 7.20
1 5 -3 111.79 10.60
-1 -5 3 113.99 7.10
-1 -5 3 89.69 9.70
-1 -5 3 86.39 8.30
-1 -5 3 102.09 9.50
-1 -5 3 95.99 7.10
-1 -5 3 84.89 8.30
-1 -5 3 80.99 8.60
-1 -5 3 99.29 7.00
3 5 -4 124.99 14.40
3 5 -4 106.09 13.30
-4 6 -1 13.70 7.30
4 -6 1 32.30 10.30
-2 6 -2 0.40 2.20
2 -6 2 3.00 2.60
2 -6 2 0.80 3.20
2 -6 2 0.80 3.40
0 6 -3 138.79 10.00
0 6 -3 142.29 10.10
0 6 -3 153.98 8.60
0 6 -3 134.59 9.90
0 6 -3 137.09 7.00
0 -6 3 155.78 8.10
0 -6 3 153.18 10.40
0 -6 3 132.99 9.90
0 -6 3 148.79 9.70
0 -6 3 135.09 10.50
0 -6 3 142.49 7.00
2 6 -4 50.49 8.30
2 6 -4 53.09 8.30
2 6 -4 41.00 8.10
4 6 -5 7.40 5.50
4 6 -5 14.30 6.60
-4 -6 5 15.10 7.40
-3 7 -2 31.60 8.20
3 -7 2 51.19 9.10
3 -7 2 37.10 9.30
-1 7 -3 25.40 6.40
-1 7 -3 27.10 5.40
1 -7 3 21.30 5.80
1 -7 3 16.10 4.30
1 -7 3 20.20 5.80
1 7 -4 0.80 2.00
1 7 -4 1.40 2.60
1 7 -4 0.00 2.70
1 7 -4 2.30 2.90
-1 -7 4 5.80 3.00
-1 -7 4 -0.50 2.00
-1 -7 4 -0.90 2.00
-1 -7 4 0.50 2.40
3 7 -5 -2.00 2.40
3 7 -5 -2.00 4.10
3 7 -5 5.10 4.20
-2 8 -3 284.37 17.70
-2 8 -3 295.77 20.10
2 -8 3 320.07 19.80
2 -8 3 312.47 19.60
0 8 -4 152.78 12.20
0 8 -4 132.69 14.30
0 8 -4 151.58 15.20
2 8 -5 40.40 9.10
2 8 -5 48.30 9.10
2 8 -5 44.10 8.70
-3 9 -3 2.20 5.00
3 -9 3 3.90 6.30
3 -9 3 4.50 6.10
-1 9 -4 23.90 7.30
1 -9 4 27.10 6.90
1 9 -5 11.70 5.00
1 9 -5 5.80 5.00
1 9 -5 25.50 7.30
-2 10 -4 80.69 13.80
2 -10 4 76.99 13.50
2 -10 4 107.49 16.50
0 10 -5 -1.20 3.60
0 10 -5 9.70 6.00
0 10 -5 7.00 4.80
2 10 -6 14.30 6.60
2 10 -6 5.40 6.70
2 10 -6 12.10 5.40
2 10 -6 1.90 6.00
-1 11 -5 2.10 5.50
-1 11 -5 2.40 5.40
1 -11 5 8.00 7.10
1 11 -6 -2.10 5.30
1 11 -6 15.60 7.10
1 11 -6 1.50 5.20
0 11 -5 166.28 18.70
0 11 -5 126.29 16.80
1 10 -5 39.30 8.90
1 10 -5 37.00 8.90
1 10 -5 33.00 8.30
1 -10 4 1.30 5.50
-1 10 -4 2.70 5.10
2 9 -5 3.30 5.30
2 9 -5 4.70 5.30
2 9 -5 3.60 4.70
0 9 -4 0.00 2.50
0 9 -4 -0.40 3.60
0 9 -4 0.80 3.90
2 -9 3 118.29 15.60
2 -9 3 165.28 18.90
-2 9 -3 110.59 15.40
3 8 -5 8.10 6.50
3 8 -5 25.20 7.80
1 8 -4 7.30 4.20
1 8 -4 4.20 3.40
1 8 -4 7.90 4.20
1 -8 3 341.27 20.40
1 -8 3 354.06 20.30
-1 8 -3 378.86 21.10
3 -8 2 39.70 10.00
3 -8 2 100.89 14.10
-3 8 -2 109.59 13.70
2 7 -4 38.20 7.90
2 7 -4 68.19 10.60
2 7 -4 53.09 9.00
0 -7 3 40.40 5.30
0 -7 3 32.80 6.20
0 7 -3 42.50 7.30
0 7 -3 41.00 7.70
0 7 -3 43.50 7.20
0 7 -3 42.10 5.50
2 -7 2 24.10 6.70
2 -7 2 14.60 5.60
-2 7 -2 27.60 6.20
4 -7 1 4.10 6.70
-4 7 -1 10.70 6.00
3 6 -4 47.90 10.20
3 6 -4 23.70 7.20
-1 -6 3 51.29 5.60
-1 -6 3 33.00 5.90
-1 -6 3 62.49 7.10
-1 -6 3 54.19 7.20
-1 -6 3 36.90 6.80
-1 -6 3 45.20 6.50
-1 -6 3 57.39 7.80
-1 -6 3 40.00 5.80
1 6 -3 42.00 5.10
1 6 -3 46.70 6.20
1 6 -3 58.29 8.50
1 6 -3 48.20 7.40
1 6 -3 52.89 7.50
1 -6 2 73.69 8.20
1 -6 2 72.29 8.90
1 -6 2 70.19 9.10
1 -6 2 76.99 9.30
-1 6 -2 72.19 9.10
-1 6 -2 67.59 7.20
-1 6 -2 66.79 8.80
3 -6 1 3.80 3.70
3 -6 1 6.30 4.70
3 -6 1 3.80 3.90
-3 6 -1 5.30 3.60
-4 -5 4 42.50 9.60
-4 -5 4 66.59 11.40
4 5 -4 52.69 10.90
-2 -5 3 20.10 4.40
-2 -5 3 35.70 6.30
2 5 -3 31.00 6.50
2 5 -3 37.60 6.20
2 5 -3 23.00 5.30
0 -5 2 99.59 9.20
0 -5 2 93.39 9.10
0 -5 2 103.39 5.20
0 -5 2 101.49 7.30
0 -5 2 103.19 6.30
0 -5 2 89.59 9.20
0 5 -2 107.29 7.90
0 5 -2 114.69 7.90
0 5 -2 104.59 5.20
0 5 -2 109.09 9.80
0 5 -2 102.79 6.10
2 -5 1 2.60 2.40
2 -5 1 2.80 3.20
2 -5 1 7.70 3.70
2 -5 1 12.40 3.60
-2 5 -1 4.00 2.80
-2 5 -1 3.80 3.00
4 -5 0 3.40 4.40
-4 5 0 -1.20 3.90
-3 -4 3 -1.90 1.50
-3 -4 3 0.30 3.20
3 4 -3 1.50 2.60
3 4 -3 3.80 3.00
-1 -4 2 867.41 28.10
-1 -4 2 782.22 29.80
-1 -4 2 837.62 28.40
-1 -4 2 850.11 26.50
-1 -4 2 837.82 28.80
-1 -4 2 856.81 29.40
-1 -4 2 892.01 26.80
-1 -4 2 883.91 27.90
1 4 -2 830.72 28.70
1 4 -2 838.72 27.60
1 4 -2 878.61 26.60
1 4 -2 870.01 30.10
1 -4 1 247.58 12.50
1 -4 1 261.07 12.20
1 -4 1 261.27 12.70
1 -4 1 256.07 9.00
1 -4 1 261.27 13.30
-1 4 -1 261.67 13.20
-1 4 -1 272.27 8.40
-1 4 -1 269.57 12.10
-1 4 -1 269.27 12.80
3 -4 0 344.67 17.50
3 -4 0 320.77 19.70
-3 4 0 297.87 15.40
-3 4 0 300.47 18.50
-4 -3 3 191.18 18.40
4 3 -3 219.08 20.80
-2 -3 2 393.26 17.00
-2 -3 2 404.86 18.30
-2 -3 2 384.66 13.60
-2 -3 2 390.46 17.60
-2 -3 2 401.26 18.40
2 3 -2 394.46 13.10
2 3 -2 395.56 16.60
2 3 -2 381.16 18.30
2 3 -2 406.96 18.60
0 -3 1 30.20 3.10
0 -3 1 30.30 4.30
0 -3 1 26.50 3.40
0 -3 1 25.40 3.70
0 -3 1 31.70 4.10
0 -3 1 28.40 2.40
0 3 -1 34.20 4.30
0 3 -1 27.60 2.80
0 3 -1 31.40 4.10
0 3 -1 29.70 3.70
2 -3 0 971.30 32.20
2 -3 0 929.41 34.50
2 -3 0 982.00 31.60
2 -3 0 977.40 29.60
2 -3 0 942.51 33.00
-2 3 0 1002.30 31.20
-2 3 0 997.20 34.40
-2 3 0 972.60 34.60
-2 3 0 1003.10 31.70
4 -3 -1 1.70 3.40
-4 3 1 5.10 4.90
-4 3 1 5.10 4.60
-3 -2 2 15.80 5.10
-3 -2 2 6.10 3.60
-3 -2 2 7.90 4.00
3 2 -2 14.40 4.30
3 2 -2 9.90 4.80
-1 -2 1 153.18 8.10
-1 -2 1 150.28 5.70
-1 -2 1 155.18 7.10
-1 -2 1 157.48 8.00
-1 -2 1 154.58 7.80
-1 -2 1 140.39 7.50
1 2 -1 157.68 8.00
1 2 -1 152.88 7.40
1 2 -1 151.18 6.20
1 2 -1 149.59 8.10
1 -2 0 47.50 5.20
1 -2 0 43.40 4.30
1 -2 0 47.40 2.90
1 -2 0 44.30 4.50
1 -2 0 44.30 4.50
-1 2 0 45.40 4.50
-1 2 0 43.20 5.00
-1 2 0 43.60 3.00
-1 2 0 57.19 5.20
3 -2 -1 279.17 17.20
3 -2 -1 297.77 14.50
3 -2 -1 285.77 14.40
-3 2 1 299.87 15.90
-3 2 1 309.27 17.10
-3 2 1 291.77 14.50
-4 -1 2 14.70 5.80
-4 -1 2 15.20 5.70
4 1 -2 10.60 5.20
-2 -1 1 90.49 6.80
-2 -1 1 79.69 8.00
-2 -1 1 77.69 5.10
-2 -1 1 80.29 8.20
-2 -1 1 71.19 7.10
2 1 -1 79.59 5.80
2 1 -1 77.39 8.00
2 1 -1 80.69 7.90
0 -1 0 520.45 14.30
0 -1 0 502.35 14.70
0 -1 0 507.15 14.70
0 -1 0 494.75 14.70
0 -1 0 504.15 14.80
0 1 0 479.15 14.70
0 1 0 517.15 14.50
0 1 0 514.15 14.70
2 -1 -1 1077.89 32.40
2 -1 -1 1076.19 33.00
2 -1 -1 1007.60 35.30
2 -1 -1 1073.29 34.90
-2 1 1 1008.80 35.10
-2 1 1 1037.10 34.00
-2 1 1 1068.49 33.00
-2 1 1 1067.69 34.60
-2 1 1 1064.89 30.10
4 -1 -2 64.49 10.90
-4 1 2 84.49 12.10
-4 1 2 74.79 10.00
-3 0 1 2.50 2.70
-3 0 1 -1.90 1.30
3 0 -1 -0.20 2.50
3 0 -1 0.00 2.50
3 0 -1 1.60 2.20
-1 0 0 762.62 22.20
-1 0 0 776.02 23.50
-1 0 0 760.02 23.20
-1 0 0 764.52 22.60
-1 0 0 755.22 23.50
1 0 0 741.93 23.90
1 0 0 772.82 23.30
1 0 0 757.52 20.80
1 0 0 782.82 22.80
1 0 -1 29.70 3.30
1 0 -1 36.90 3.80
1 0 -1 35.10 2.40
1 0 -1 31.00 3.60
-1 0 1 29.50 3.30
-1 0 1 41.10 4.00
-1 0 1 36.20 3.50
-1 0 1 37.10 3.90
3 0 -2 150.48 11.90
3 0 -2 161.28 10.90
-3 0 2 161.08 10.50
-3 0 2 162.38 11.90
-3 0 2 166.38 11.10
-4 1 1 141.09 15.50
4 -1 -1 117.59 15.10
-2 1 0 1212.28 33.90
-2 1 0 1213.78 36.10
-2 1 0 1208.48 39.00
-2 1 0 1176.08 37.70
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3 -4 10 30.80 9.00
-1 4 -11 52.99 9.80
1 -4 11 65.59 11.20
1 -4 11 71.79 12.10
1 4 -12 -3.20 3.40
1 4 -12 -1.80 4.10
-1 -4 12 -1.30 4.30
-2 5 -11 255.57 19.40
2 -5 11 296.87 22.20
2 -5 11 323.77 22.50
0 5 -12 130.59 15.60
0 -5 12 114.29 15.80
2 5 -13 179.48 19.30
2 5 -13 154.58 19.40
2 5 -13 125.69 15.40
-1 6 -12 -1.70 5.20
1 -6 12 5.00 5.10
1 6 -13 91.89 14.10
1 6 -13 95.59 15.30
0 7 -13 12.90 8.10
0 7 -13 6.20 6.90
0 7 -13 3.90 5.20
0 -8 -6 19.40 7.40
0 8 6 17.20 7.30
-1 -7 -6 66.29 11.40
1 7 6 64.59 12.00
1 -7 -7 4.00 4.30
-1 7 7 0.80 4.60
-2 -6 -6 33.80 7.80
-2 -6 -6 63.89 11.20
2 6 6 47.80 9.60
0 -6 -7 -4.00 3.80
0 6 7 -1.90 3.90
2 -6 -8 26.50 7.80
-2 6 8 12.80 6.10
-1 -5 -7 29.70 7.30
-1 -5 -7 15.30 5.60
1 5 7 32.50 8.10
1 -5 -8 79.29 11.40
-1 5 8 71.19 11.20
-2 -4 -7 1.30 4.70
2 4 7 10.60 6.20
0 -4 -8 0.40 3.20
0 4 8 0.10 3.60
2 -4 -9 -2.20 3.30
-2 4 9 -2.20 3.70
-3 -3 -7 -0.10 3.10
-1 -3 -8 2.90 3.60
1 3 8 -1.60 3.80
1 -3 -9 417.36 22.10
-1 3 9 447.86 24.60
3 -3 -10 20.70 8.30
-3 3 10 16.20 7.20
-2 -2 -8 21.40 7.00
2 2 8 25.80 7.30
0 -2 -9 21.10 6.70
0 2 9 30.20 7.00
0 2 9 33.90 6.40
2 -2 -10 -1.70 3.50
-2 2 10 1.10 4.10
-2 2 10 0.20 4.90
-1 -1 -9 14.00 5.30
1 1 9 15.60 5.00
1 1 9 17.90 6.80
1 -1 -10 3.20 3.70
-1 1 10 -1.10 3.30
-1 1 10 4.20 3.80
3 -1 -11 58.09 11.40
-3 1 11 46.90 10.60
-3 1 11 55.79 11.50
-2 0 -9 1.20 3.50
2 0 9 -1.70 2.80
0 0 -10 7.30 4.20
0 0 10 1.60 3.40
0 0 10 1.50 3.50
2 0 -11 15.00 6.70
2 0 -11 15.10 5.30
-2 0 11 10.00 5.70
-2 0 11 16.70 6.40
-3 1 -9 39.60 9.20
-1 1 -10 7.40 4.40
1 -1 10 9.60 5.00
1 -1 10 5.80 4.40
1 1 -11 143.89 14.80
-1 -1 11 187.78 17.90
-1 -1 11 155.98 16.70
-3 -1 12 15.40 6.80
-3 -1 12 20.60 8.20
-2 2 -10 14.90 6.00
2 -2 10 16.70 6.70
2 -2 10 11.60 5.50
0 2 -11 146.49 13.90
0 -2 11 159.28 16.50
0 -2 11 172.48 17.80
2 2 -12 8.70 6.00
-2 -2 12 15.20 6.20
-2 -2 12 5.90 6.00
-3 3 -10 -1.00 6.20
3 -3 10 -2.80 5.50
-1 3 -11 17.10 6.40
1 -3 11 18.10 6.40
1 -3 11 21.30 6.70
1 3 -12 9.90 4.90
1 3 -12 13.80 6.00
-1 -3 12 17.70 6.40
-2 4 -11 32.80 8.90
2 -4 11 18.50 8.60
2 -4 11 28.90 8.80
0 4 -12 3.00 5.00
0 -4 12 7.90 6.10
0 -4 12 6.70 5.30
2 4 -13 96.39 13.10
2 4 -13 50.89 10.50
-1 5 -12 2.20 5.50
1 -5 12 2.60 4.30
1 5 -13 -4.80 4.60
1 5 -13 -3.30 5.20
0 6 -13 51.89 12.00
0 6 -13 50.29 11.20
-1 -8 -6 21.20 8.40
1 8 6 25.00 9.30
1 -8 -7 -1.10 3.60
-1 8 7 3.90 5.90
0 -7 -7 62.59 10.90
0 7 7 51.79 11.00
-1 -6 -7 12.80 6.10
1 6 7 13.20 6.60
1 -6 -8 2.60 4.40
-1 6 8 -6.80 3.70
-2 -5 -7 1.40 5.50
2 5 7 -1.50 3.30
0 -5 -8 2.00 4.40
0 5 8 2.20 3.40
2 -5 -9 85.09 13.30
-2 5 9 83.39 14.00
-1 -4 -8 18.70 6.40
1 4 8 23.50 7.00
1 -4 -9 80.79 11.70
-1 4 9 72.09 11.30
-2 -3 -8 30.80 8.10
2 3 8 42.70 9.50
0 -3 -9 400.06 22.60
0 3 9 403.26 22.40
2 -3 -10 59.99 10.60
-2 3 10 63.89 10.00
-2 3 10 68.99 12.30
-3 -2 -8 7.20 6.30
-1 -2 -9 1024.50 39.40
1 2 9 941.11 39.90
1 -2 -10 20.40 5.80
1 -2 -10 25.80 7.30
-1 2 10 21.60 7.40
-1 2 10 23.40 6.60
3 -2 -11 6.70 6.10
-2 -1 -9 26.80 6.60
2 1 9 32.50 8.80
0 -1 -10 7.30 4.20
0 1 10 3.10 4.40
0 1 10 3.70 2.80
2 -1 -11 1.70 4.20
-2 1 11 -1.20 3.10
-2 1 11 7.60 5.40
-3 0 -9 0.80 5.60
-1 0 -10 20.10 6.40
1 0 10 28.60 7.60
1 0 10 24.00 6.80
1 0 -11 52.59 9.90
-1 0 11 57.09 10.60
-1 0 11 59.99 10.30
-2 1 -10 4.00 4.30
2 -1 10 -2.90 3.40
0 1 -11 -0.40 2.60
0 -1 11 7.70 5.00
0 -1 11 11.50 5.40
2 1 -12 13.70 6.30
-2 -1 12 7.50 5.30
-2 -1 12 7.60 5.10
-3 2 -10 10.80 5.80
3 -2 10 24.90 8.70
-1 2 -11 77.09 11.90
1 -2 11 118.89 15.10
1 -2 11 84.89 12.30
1 2 -12 12.50 6.20
-1 -2 12 6.80 4.50
-1 -2 12 15.40 6.40
-2 3 -11 13.90 7.60
2 -3 11 25.30 7.40
2 -3 11 23.50 8.50
0 3 -12 7.00 4.60
0 3 -12 -0.60 2.90
0 -3 12 -1.20 3.40
0 -3 12 2.50 4.50
2 3 -13 -0.20 4.90
-2 -3 13 -0.30 4.80
-2 -3 13 1.30 4.70
-1 4 -12 19.00 7.40
1 -4 12 21.50 7.30
1 -4 12 42.50 9.70
1 4 -13 2.80 5.00
1 4 -13 1.20 4.00
-1 -4 13 -1.40 3.30
-2 5 -12 67.29 12.50
2 -5 12 116.49 17.20
2 -5 12 82.09 14.20
0 5 -13 8.90 5.70
0 -5 13 7.10 5.10
0 -5 13 0.10 5.20
-1 6 -13 121.49 16.20
1 -6 13 114.19 16.40
0 -8 -7 9.90 6.60
0 8 7 5.70 5.70
-1 -7 -7 4.00 5.40
1 7 7 -3.90 3.10
1 -7 -8 9.80 7.50
-1 7 8 10.40 6.00
-2 -6 -7 27.40 8.90
2 6 7 26.20 7.20
0 -6 -8 95.19 12.90
0 6 8 68.39 12.90
2 -6 -9 122.59 16.50
-1 -5 -8 1.70 3.80
1 5 8 5.30 5.30
1 -5 -9 77.79 12.20
-1 5 9 77.19 12.30
-2 -4 -8 33.50 8.50
2 4 8 33.60 8.00
0 -4 -9 3.40 5.00
0 4 9 12.70 5.80
2 -4 -10 155.78 17.60
-2 4 10 148.19 18.60
-1 -3 -9 214.58 19.10
1 3 9 177.38 17.70
1 -3 -10 53.39 8.90
-1 3 10 57.99 11.20
-2 -2 -9 2.00 3.60
2 2 9 14.40 5.90
0 -2 -10 2.80 3.70
0 2 10 -1.50 3.70
2 -2 -11 28.70 7.50
-2 2 11 40.10 10.50
-2 2 11 33.40 7.90
-1 -1 -10 70.69 10.10
1 1 10 83.09 11.30
1 1 10 68.09 11.70
1 -1 -11 0.50 4.10
-1 1 11 2.50 4.50
-1 1 11 -5.00 2.80
2 0 10 32.00 9.00
0 0 -11 6.10 4.10
0 0 11 16.60 6.10
0 0 11 10.40 5.60
2 0 -12 77.19 12.00
-2 0 12 60.99 11.60
-1 1 -11 1.60 3.30
1 -1 11 2.80 4.00
1 -1 11 6.60 5.30
1 1 -12 49.40 9.80
-1 -1 12 71.49 11.60
-1 -1 12 57.99 10.80
-2 2 -11 1.20 3.90
2 -2 11 2.70 4.10
0 2 -12 28.30 7.30
0 -2 12 51.59 10.20
0 -2 12 22.50 7.30
2 2 -13 -1.20 4.90
-2 -2 13 10.20 7.70
-2 -2 13 0.10 5.40
-1 3 -12 8.80 6.20
1 -3 12 1.90 3.90
1 -3 12 9.10 6.20
1 3 -13 52.49 10.40
-1 -3 13 105.99 15.80
-2 4 -12 6.10 6.00
2 -4 12 -5.20 6.30
2 -4 12 12.00 7.10
0 4 -13 9.00 6.80
0 -4 13 -2.20 4.40
0 -4 13 1.60 4.50
-1 5 -13 4.20 5.00
1 -5 13 16.90 6.90
-1 -5 14 264.97 25.10
0 -7 -8 -0.40 5.10
0 7 8 2.80 4.10
1 6 8 1.70 5.20
1 -6 -9 19.00 8.00
-1 6 9 47.50 10.80
-2 -5 -8 -2.90 2.90
2 5 8 4.90 6.10
0 -5 -9 -2.10 3.20
2 -5 -10 3.40 4.40
-2 5 10 4.80 6.30
-1 -4 -9 97.39 13.10
1 4 9 86.99 13.70
1 -4 -10 84.59 12.30
-1 4 10 74.59 12.80
-2 -3 -9 13.30 5.80
2 3 9 10.20 5.70
0 -3 -10 137.79 15.40
0 3 10 133.19 15.20
2 -3 -11 41.60 9.70
-2 3 11 29.40 10.50
-1 -2 -10 88.19 12.40
1 2 10 102.29 14.50
1 -2 -11 4.20 4.90
-1 2 11 8.40 5.50
-2 -1 -10 149.99 15.90
2 1 10 162.28 18.10
0 -1 -11 -1.90 3.10
0 1 11 -1.90 3.20
0 1 11 0.80 4.20
2 -1 -12 -6.10 4.80
-2 1 12 9.20 6.50
-2 1 12 17.90 6.70
-1 0 -11 -1.90 2.60
1 0 11 9.10 4.70
1 0 11 -3.40 3.10
1 0 -12 1.10 3.70
-1 0 12 13.20 5.80
-1 0 12 12.50 4.70
-2 1 -11 6.00 4.80
2 -1 11 24.80 9.40
0 1 -12 167.38 17.00
0 -1 12 180.18 18.20
0 -1 12 170.68 18.50
2 1 -13 6.30 6.60
-2 -1 13 11.80 6.80
-1 2 -12 22.90 7.00
1 -2 12 26.40 8.70
1 -2 12 16.00 7.50
1 2 -13 6.30 5.50
-1 -2 13 0.30 4.10
-1 -2 13 -4.00 2.80
-2 3 -12 25.30 9.10
2 -3 12 21.70 8.90
0 3 -13 15.50 6.70
0 -3 13 19.40 7.00
0 -3 13 9.30 5.40
-1 4 -13 -8.10 4.40
1 -4 13 25.10 6.60
1 -4 13 6.80 5.20
1 4 -14 -1.20 3.90
1 4 -14 7.30 6.40
-1 -4 14 9.40 6.20
0 5 -14 -1.90 4.20
0 -5 14 1.60 6.80
0 -5 14 5.50 6.70
0 -6 -9 19.40 7.50
-1 -5 -9 80.09 12.60
1 5 9 82.59 13.20
1 -5 -10 30.30 7.80
-1 5 10 20.20 8.00
-2 -4 -9 2.30 5.30
2 4 9 0.00 4.90
0 -4 -10 2.50 5.10
-1 -3 -10 9.60 4.80
1 3 10 5.00 5.00
-1 3 11 -0.80 4.70
-2 -2 -10 166.28 16.90
2 2 10 223.38 21.70
0 -2 -11 17.50 6.20
0 2 11 17.90 6.90
-2 2 12 28.60 10.00
-2 2 12 9.20 6.50
-1 -1 -11 15.30 6.80
1 1 11 16.40 6.90
1 -1 -12 36.70 8.80
-1 1 12 47.20 9.70
-1 1 12 34.40 10.00
2 0 11 24.10 7.70
0 0 -12 -1.60 3.60
0 0 12 3.90 5.10
0 0 12 6.00 3.80
2 0 -13 47.60 10.70
-2 0 13 43.70 10.10
-2 0 13 14.50 7.30
-1 1 -12 0.40 3.60
1 -1 12 -1.30 4.70
1 -1 12 -0.90 3.00
1 1 -13 4.60 6.50
-1 -1 13 4.70 6.00
-1 -1 13 6.90 5.60
-2 2 -12 15.40 6.80
2 -2 12 10.20 7.30
0 2 -13 0.70 3.90
0 -2 13 0.40 3.10
0 -2 13 -4.20 4.30
-1 3 -13 54.99 11.10
1 -3 13 63.79 12.70
1 -3 13 28.50 9.40
1 3 -14 -1.40 5.10
-1 -3 14 -2.40 3.80
-1 -3 14 3.40 6.40
0 4 -14 -1.20 5.10
0 -4 14 7.00 5.30
0 -4 14 -7.70 6.00
-1 -4 -10 4.80 5.70
1 4 10 15.50 6.80
-1 4 11 -1.50 6.40
0 -3 -11 -1.50 3.70
0 3 11 -1.00 4.60
-1 -2 -11 3.80 4.70
1 2 11 0.30 5.70
1 -2 -12 41.10 9.80
-1 2 12 47.30 11.30
-2 -1 -11 146.29 16.30
2 1 11 222.28 22.30
0 -1 -12 -2.30 3.60
0 1 12 1.80 4.70
-1 0 -12 42.90 8.80
1 0 12 52.89 10.80
1 0 -13 26.00 8.90
-1 0 13 22.40 8.10
-1 0 13 21.00 8.60
0 1 -13 4.30 6.20
0 -1 13 -1.30 5.20
0 -1 13 2.40 5.30
-1 2 -13 45.50 9.70
1 -2 13 63.09 12.10
1 -2 13 53.49 11.50
1 2 -14 14.60 7.70
-1 -2 14 8.70 7.40
-1 -2 14 16.70 7.30
0 3 -14 2.80 5.30
0 -3 14 0.80 3.70
0 -3 14 2.80 6.20
0 -4 -11 13.70 7.90
-1 -3 -11 13.30 5.70
1 3 11 16.00 6.90
1 -3 -12 2.30 6.40
-1 3 12 8.10 5.60
0 -2 -12 18.00 7.30
0 2 12 13.60 7.00
-1 -1 -12 3.50 4.00
1 1 12 5.70 6.70
1 -1 -13 4.10 7.00
-1 1 13 -2.20 4.20
0 0 -13 -1.20 5.40
0 0 13 2.50 5.30
0 0 13 -0.40 3.60
1 -1 13 11.70 7.80
1 -1 13 10.50 6.60
0 2 -14 49.20 10.10
0 -2 14 56.69 12.10
0 -2 14 43.30 10.40
0 -3 -12 7.90 7.60
0 -1 -13 98.49 13.70
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 8855
_shelx_res_file
;
TITL iaj676s_a.res in P-1
iaj676s.res
created by SHELXL-2016/6 at 10:00:19 on 27-Mar-2019
REM Old TITL IAJ676s in P-1
REM SHELXT solution in P-1
REM R1 0.139, Rweak 0.003, Alpha 0.033, Orientation as input
REM Formula found by SHELXT: C11 N
CELL 0.71073 3.7794 9.1318 11.1152 106.477 96.768 92.72
ZERR 1 0.0009 0.0022 0.0028 0.002 0.002 0.002
LATT 1
SFAC C H N
UNIT 20 14 4
L.S. 20
PLAN 20
TEMP -163.16
BOND $H
list 4
fmap 2 53
ACTA
REM
REM
REM
WGHT 0.054400 0.098300
FVAR 1.49373
N1 3 0.072480 0.345125 0.365341 11.00000 0.02161 0.01772 =
0.02119 0.00676 0.00357 0.00067
N10 3 0.589614 0.980513 0.159390 11.00000 0.03136 0.02051 =
0.02791 0.01024 0.00944 0.00248
C2 1 0.064681 0.489818 0.437970 11.00000 0.01594 0.01741 =
0.01870 0.00731 -0.00054 0.00131
C3 1 0.168785 0.615727 0.400429 11.00000 0.01787 0.01610 =
0.02053 0.00678 0.00099 -0.00010
AFIX 43
H3 2 0.163519 0.716337 0.455210 11.00000 -1.20000
AFIX 0
C4 1 0.280458 0.594656 0.282979 11.00000 0.01497 0.01739 =
0.02116 0.00728 0.00030 -0.00034
C5 1 0.284753 0.445067 0.207392 11.00000 0.01898 0.02097 =
0.01779 0.00713 0.00281 0.00007
AFIX 43
H5 2 0.357380 0.425003 0.125703 11.00000 -1.20000
AFIX 0
C6 1 0.182011 0.325959 0.252630 11.00000 0.02352 0.01626 =
0.02153 0.00424 0.00375 0.00163
AFIX 43
H6 2 0.189793 0.224202 0.200326 11.00000 -1.20000
AFIX 0
C7 1 0.390444 0.727862 0.240036 11.00000 0.01751 0.01740 =
0.02175 0.00816 0.00581 0.00317
C8 1 0.563498 0.861153 0.324687 11.00000 0.02344 0.02066 =
0.02099 0.00763 0.00410 0.00181
AFIX 43
H8 2 0.616125 0.868956 0.412099 11.00000 -1.20000
AFIX 0
C9 1 0.658486 0.982414 0.280530 11.00000 0.02657 0.01884 =
0.02526 0.00514 0.00493 -0.00026
AFIX 43
H9 2 0.779673 1.072268 0.339663 11.00000 -1.20000
AFIX 0
C11 1 0.422042 0.852101 0.078854 11.00000 0.02932 0.02270 =
0.02201 0.00848 0.00646 0.00310
AFIX 43
H11 2 0.370005 0.847837 -0.007860 11.00000 -1.20000
AFIX 0
C12 1 0.319900 0.724977 0.114408 11.00000 0.02463 0.01860 =
0.02122 0.00670 0.00414 -0.00025
AFIX 43
H12 2 0.201979 0.636146 0.052993 11.00000 -1.20000
AFIX 0
HKLF 4
REM iaj676s_a.res in P-1
REM R1 = 0.0473 for 1176 Fo > 4sig(Fo) and 0.0705 for all 1617 data
REM 109 parameters refined using 0 restraints
END
WGHT 0.0544 0.0983
REM Highest difference peak 0.321, deepest hole -0.272, 1-sigma level 0.056
Q1 1 0.3251 0.6629 0.2580 11.00000 0.05 0.32
Q2 1 0.1941 0.5571 0.4365 11.00000 0.05 0.23
Q3 1 0.7296 1.0200 0.1218 11.00000 0.05 0.21
Q4 1 0.3793 0.7407 0.4969 11.00000 0.05 0.19
Q5 1 0.0000 0.5000 0.5000 10.50000 0.05 0.17
Q6 1 0.8641 1.0376 0.4607 11.00000 0.05 0.17
Q7 1 0.6794 0.8437 0.4325 11.00000 0.05 0.17
Q8 1 0.1518 0.3949 0.2233 11.00000 0.05 0.17
Q9 1 0.8374 1.0793 0.2997 11.00000 0.05 0.17
Q10 1 -0.0780 0.4928 0.1227 11.00000 0.05 0.17
Q11 1 0.5973 1.0538 0.1364 11.00000 0.05 0.17
Q12 1 0.1992 0.2232 0.2925 11.00000 0.05 0.16
Q13 1 0.6434 0.5407 0.1406 11.00000 0.05 0.16
Q14 1 0.2002 0.4803 -0.0047 11.00000 0.05 0.16
Q15 1 0.2707 0.6880 -0.1022 11.00000 0.05 0.16
Q16 1 0.0989 0.2768 0.4017 11.00000 0.05 0.16
Q17 1 0.3692 0.5254 0.2572 11.00000 0.05 0.16
Q18 1 0.6465 0.7283 0.4577 11.00000 0.05 0.16
Q19 1 0.2287 0.2218 0.0631 11.00000 0.05 0.16
Q20 1 -0.0642 0.9400 0.0399 11.00000 0.05 0.15
;
_shelx_res_checksum 41656
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.0725(4) 0.34513(15) 0.36534(13) 0.0199(3) Uani d 1 . .
N N10 0.5896(4) 0.98051(16) 0.15939(14) 0.0255(4) Uani d 1 . .
C C2 0.0647(4) 0.48982(18) 0.43797(14) 0.0172(4) Uani d 1 . .
C C3 0.1688(4) 0.61573(18) 0.40043(15) 0.0181(4) Uani d 1 . .
H H3 0.163519 0.716337 0.455210 0.022 Uiso calc 1 . .
C C4 0.2805(4) 0.59466(18) 0.28298(15) 0.0177(4) Uani d 1 . .
C C5 0.2848(4) 0.44507(18) 0.20739(15) 0.0190(4) Uani d 1 . .
H H5 0.357380 0.425003 0.125703 0.023 Uiso calc 1 . .
C C6 0.1820(4) 0.32596(18) 0.25263(15) 0.0206(4) Uani d 1 . .
H H6 0.189793 0.224202 0.200326 0.025 Uiso calc 1 . .
C C7 0.3904(4) 0.72786(18) 0.24004(15) 0.0181(4) Uani d 1 . .
C C8 0.5635(4) 0.86115(18) 0.32469(16) 0.0213(4) Uani d 1 . .
H H8 0.616125 0.868956 0.412099 0.026 Uiso calc 1 . .
C C9 0.6585(5) 0.98241(19) 0.28053(16) 0.0238(4) Uani d 1 . .
H H9 0.779673 1.072268 0.339663 0.029 Uiso calc 1 . .
C C11 0.4220(5) 0.85210(19) 0.07885(17) 0.0240(4) Uani d 1 . .
H H11 0.370005 0.847837 -0.007860 0.029 Uiso calc 1 . .
C C12 0.3199(4) 0.72498(19) 0.11441(16) 0.0213(4) Uani d 1 . .
H H12 0.201979 0.636146 0.052993 0.026 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
N1 0.0216(8) 0.0177(7) 0.0212(8) 0.0007(6) 0.0036(6) 0.0068(6)
N10 0.0314(9) 0.0205(8) 0.0279(9) 0.0025(6) 0.0094(7) 0.0102(7)
C2 0.0159(8) 0.0174(8) 0.0187(9) 0.0013(6) -0.0005(6) 0.0073(7)
C3 0.0179(9) 0.0161(8) 0.0205(9) -0.0001(6) 0.0010(7) 0.0068(7)
C4 0.0150(8) 0.0174(8) 0.0212(9) -0.0003(6) 0.0003(6) 0.0073(7)
C5 0.0190(9) 0.0210(9) 0.0178(9) 0.0001(7) 0.0028(7) 0.0071(7)
C6 0.0235(9) 0.0163(8) 0.0215(9) 0.0016(7) 0.0037(7) 0.0042(7)
C7 0.0175(9) 0.0174(8) 0.0218(9) 0.0032(6) 0.0058(7) 0.0082(7)
C8 0.0234(9) 0.0207(9) 0.0210(9) 0.0018(7) 0.0041(7) 0.0076(7)
C9 0.0266(10) 0.0188(9) 0.0253(9) -0.0003(7) 0.0049(7) 0.0051(7)
C11 0.0293(10) 0.0227(9) 0.0220(9) 0.0031(7) 0.0065(7) 0.0085(7)
C12 0.0246(9) 0.0186(9) 0.0212(9) -0.0003(7) 0.0041(7) 0.0067(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C6 N1 C2 . . 117.10(13) ?
C11 N10 C9 . . 116.52(14) ?
N1 C2 C2 . 2_566 116.76(17) ?
N1 C2 C3 . . 122.60(15) ?
C3 C2 C2 . 2_566 120.64(18) ?
C2 C3 H3 . . 120.1 ?
C4 C3 C2 . . 119.86(15) ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 117.50(14) ?
C3 C4 C7 . . 120.90(15) ?
C5 C4 C7 . . 121.60(14) ?
C4 C5 H5 . . 120.5 ?
C6 C5 C4 . . 119.02(15) ?
C6 C5 H5 . . 120.5 ?
N1 C6 C5 . . 123.91(15) ?
N1 C6 H6 . . 118.0 ?
C5 C6 H6 . . 118.0 ?
C8 C7 C4 . . 121.35(15) ?
C12 C7 C4 . . 121.41(15) ?
C12 C7 C8 . . 117.23(14) ?
C7 C8 H8 . . 120.4 ?
C9 C8 C7 . . 119.30(15) ?
C9 C8 H8 . . 120.4 ?
N10 C9 C8 . . 123.72(16) ?
N10 C9 H9 . . 118.1 ?
C8 C9 H9 . . 118.1 ?
N10 C11 H11 . . 118.2 ?
N10 C11 C12 . . 123.68(16) ?
C12 C11 H11 . . 118.2 ?
C7 C12 H12 . . 120.2 ?
C11 C12 C7 . . 119.54(16) ?
C11 C12 H12 . . 120.2 ?
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
N1 C2 . 1.343(2) ?
N1 C6 . 1.333(2) ?
N10 C9 . 1.336(2) ?
N10 C11 . 1.333(2) ?
C2 C2 2_566 1.482(3) ?
C2 C3 . 1.385(2) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.384(2) ?
C4 C5 . 1.388(2) ?
C4 C7 . 1.486(2) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.379(2) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.387(2) ?
C7 C12 . 1.383(2) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.381(2) ?
C9 H9 . 0.9500 ?
C11 H11 . 0.9500 ?
C11 C12 . 1.381(2) ?
C12 H12 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9 N1 1_665 0.95 2.60 3.420(2) 144.4 yes
C11 H11 N10 2_675 0.95 2.62 3.410(2) 141.1 yes