#------------------------------------------------------------------------------
#$Date: 2019-08-23 07:04:42 +0300 (Fri, 23 Aug 2019) $
#$Revision: 217669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021752.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_2021752
loop_
_publ_author_name
'Granifo, Juan'
'Gavi\~no, Rub\'en'
'Su\'arez, Sebasti\'an'
'Baggio, Ricardo'
_publ_section_title
;
Structural characterization of a hybrid terpyridine--pyrazine ligand and
its one-dimensional Zn^II^ coordination polymer: a computational approach
to conventional and nonconventional intermolecular
interactions
;
_journal_coeditor_code FN3323
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619011161
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac 'C25 H17 N5'
_chemical_formula_moiety 'C25 H17 N5'
_chemical_formula_sum 'C25 H17 N5'
_chemical_formula_weight 387.43
_chemical_name_systematic
;
4'-[4-(Pyrazin-2-yl)phenyl]-4,2':6',4''-terpyridine
;
_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 geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/1
_cell_angle_alpha 74.989(5)
_cell_angle_beta 82.851(4)
_cell_angle_gamma 75.116(6)
_cell_formula_units_Z 2
_cell_length_a 8.6303(6)
_cell_length_b 10.4227(7)
_cell_length_c 11.3529(5)
_cell_measurement_reflns_used 2364
_cell_measurement_temperature 294(2)
_cell_measurement_theta_max 27.78
_cell_measurement_theta_min 3.87
_cell_volume 951.43(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 294(2)
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0288
_diffrn_reflns_av_unetI/netI 0.0435
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 12519
_diffrn_reflns_theta_full 26.000
_diffrn_reflns_theta_max 29.059
_diffrn_reflns_theta_min 3.104
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.083
_exptl_absorpt_correction_T_max 1.00
_exptl_absorpt_correction_T_min 0.97
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.352
_exptl_crystal_description fragment
_exptl_crystal_F_000 404
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.09
_refine_diff_density_max 0.156
_refine_diff_density_min -0.180
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.025
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 339
_refine_ls_number_reflns 4486
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.025
_refine_ls_R_factor_all 0.1001
_refine_ls_R_factor_gt 0.0546
_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^)+(0.0624P)^2^+0.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1229
_refine_ls_wR_factor_ref 0.1533
_reflns_number_gt 2739
_reflns_number_total 4486
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file fn3323sup1.cif
_cod_data_source_block I
_cod_database_code 2021752
_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
;
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0 0 -3 607.792 69.9301 2
0 0 -3 706.175 64.7229 1
0 0 -3 556.483 77.4713 5
0 0 -4 2529.93 88.9738 6
0 0 4 2722.96 190.444 7
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0 0 -4 2507.01 138.219 1
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0 1 -6 3988.51 288.340 5
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0 -1 5 4125.15 223.865 1
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0 1 -4 19187.8 478.269 2
0 -1 4 17603.3 424.235 1
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0 1 -3 1867.57 133.076 2
0 1 -3 2035.22 149.969 5
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0 1 -3 1946.03 127.281 1
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11 7 4-101.064 88.2923 3
11 8 1 86.0561 88.0229 3
11 8 2 414.745 153.385 1
11 8 2 462.098 167.544 3
0 0 0 0.00 0.00 0
TITL 1 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 8.630289 10.422729 11.352906 74.9885 82.8512 75.1158
ZERR 4.00 0.000551 0.000718 0.000452 0.0046 0.0042 0.0058
LATT 1
SFAC C H N O
UNIT 44.00 40.00 4.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 50050
_shelx_res_file
;
TITL 1 in P-1
TMP.res
created by SHELXL-2018/1 at 06:53:00 on 06-Aug-2019
CELL 0.71073 8.6303 10.4227 11.3529 74.989 82.851 75.116
ZERR 2.00 0.0006 0.0007 0.0005 0.005 0.004 0.006
LATT 1
SFAC C H N
UNIT 50 34 10
MERG 2
FMAP 2
PLAN 20
ACTA 52.00
EQIV $1 -x + 2, -y + 1, -z
EQIV $2 -x + 1, -y, -z + 1
HTAB C121 N41_$1
HTAB C11 N51_$2
HTAB C251 N11_$2
BOND $H
L.S. 12
MPLA N11, C11 > C51
MPLA N21, C61 > C101
MPLA N31, C111 > C151
MPLA C161 > C211
MPLA N41, N51, C221 > C251
MPLA N11, C11 > C51
MPLA N31, C111 > C151
MPLA N41, N51, C221 > C251
MPLA N21, C61 > C101
MPLA C161 > C211
MPLA N11, C11 > C51
WGHT 0.062400 0.110800
FVAR 5.37691
N11 3 0.358227 0.212016 0.972965 11.00000 0.07822 0.07254 =
0.04748 -0.01357 0.01706 -0.03585
N21 3 0.650872 0.516872 0.658417 11.00000 0.05120 0.03562 =
0.03389 -0.01106 0.00472 -0.01527
N31 3 0.774411 0.973321 0.596421 11.00000 0.11631 0.05878 =
0.06651 -0.03143 0.02270 -0.04519
N41 3 0.981403 0.233092 -0.200057 11.00000 0.07190 0.07252 =
0.03724 -0.02211 0.00999 -0.02710
N51 3 0.813154 0.110844 0.006628 11.00000 0.05139 0.04730 =
0.03920 -0.01720 0.00093 -0.01533
C11 1 0.392241 0.161600 0.873695 11.00000 0.07451 0.05829 =
0.05780 -0.01516 0.01421 -0.03471
REM AFIX 43
H11 2 0.357047 0.080871 0.876563 11.00000 0.07605
REM AFIX 0
C21 1 0.475999 0.217145 0.769253 11.00000 0.06405 0.04927 =
0.04382 -0.01658 0.01082 -0.02272
REM AFIX 43
H21 2 0.493915 0.173716 0.701005 11.00000 0.05802
REM AFIX 0
C31 1 0.531924 0.331309 0.764234 11.00000 0.04649 0.03769 =
0.03225 -0.00694 0.00051 -0.01179
C41 1 0.496221 0.385115 0.866308 11.00000 0.07852 0.05156 =
0.03786 -0.01575 0.00898 -0.02895
REM AFIX 43
H41 2 0.531273 0.463103 0.868312 11.00000 0.05204
REM AFIX 0
C51 1 0.410596 0.322911 0.966035 11.00000 0.08942 0.07298 =
0.03942 -0.02027 0.01506 -0.03465
REM AFIX 43
H51 2 0.387765 0.363056 1.036218 11.00000 0.07778
REM AFIX 0
C61 1 0.623206 0.397096 0.654910 11.00000 0.04588 0.03543 =
0.03146 -0.00855 0.00158 -0.01046
C71 1 0.673326 0.340077 0.554639 11.00000 0.05445 0.03355 =
0.03518 -0.01200 0.00337 -0.01563
REM AFIX 43
H71 2 0.654889 0.254029 0.557710 11.00000 0.04159
REM AFIX 0
C81 1 0.750418 0.409306 0.451956 11.00000 0.04437 0.03582 =
0.03298 -0.01223 0.00085 -0.00968
C91 1 0.778388 0.533372 0.457196 11.00000 0.04839 0.03941 =
0.03072 -0.00940 0.00418 -0.01489
REM AFIX 43
H91 2 0.825483 0.586274 0.387969 11.00000 0.04084
REM AFIX 0
C101 1 0.727298 0.583919 0.560653 11.00000 0.04448 0.03798 =
0.03260 -0.01112 0.00191 -0.01332
C111 1 0.828211 0.928316 0.496047 11.00000 0.12533 0.05754 =
0.05852 -0.02427 0.03193 -0.04868
REM AFIX 43
H111 2 0.876064 0.990514 0.431293 11.00000 0.09287
REM AFIX 0
C121 1 0.816882 0.804625 0.478997 11.00000 0.09012 0.05067 =
0.04662 -0.02339 0.02086 -0.03398
REM AFIX 43
H121 2 0.860960 0.780640 0.404382 11.00000 0.06697
REM AFIX 0
C131 1 0.746607 0.718636 0.571308 11.00000 0.04970 0.03937 =
0.03480 -0.01353 0.00272 -0.01643
C141 1 0.691962 0.764595 0.676180 11.00000 0.07269 0.05114 =
0.03817 -0.01773 0.00996 -0.02908
REM AFIX 43
H141 2 0.639243 0.709517 0.740755 11.00000 0.06198
REM AFIX 0
C151 1 0.707957 0.889292 0.684583 11.00000 0.09352 0.06087 =
0.05136 -0.03216 0.01556 -0.03540
REM AFIX 43
H151 2 0.667457 0.917139 0.758983 11.00000 0.07504
REM AFIX 0
C161 1 0.791605 0.355990 0.339849 11.00000 0.04568 0.03828 =
0.03266 -0.01270 0.00178 -0.01015
C171 1 0.911376 0.391876 0.253000 11.00000 0.05654 0.05334 =
0.03933 -0.01932 0.00766 -0.02656
REM AFIX 43
H171 2 0.977561 0.449011 0.268141 11.00000 0.04772
REM AFIX 0
C181 1 0.942241 0.345495 0.146717 11.00000 0.05772 0.06078 =
0.03868 -0.01966 0.01183 -0.02735
REM AFIX 43
H181 2 1.024134 0.373179 0.087199 11.00000 0.06954
REM AFIX 0
C191 1 0.852933 0.262861 0.122106 11.00000 0.04610 0.04173 =
0.03322 -0.01505 0.00347 -0.01167
C201 1 0.735054 0.224845 0.209906 11.00000 0.05895 0.05184 =
0.04469 -0.02423 0.01058 -0.02604
REM AFIX 43
H201 2 0.671332 0.165648 0.192874 11.00000 0.05550
REM AFIX 0
C211 1 0.705441 0.270354 0.316175 11.00000 0.05956 0.05401 =
0.03851 -0.02026 0.01410 -0.02619
REM AFIX 43
H211 2 0.616791 0.245310 0.374179 11.00000 0.05518
REM AFIX 0
C221 1 0.877368 0.215116 0.007636 11.00000 0.04344 0.04128 =
0.03566 -0.01473 0.00136 -0.00940
C231 1 0.960713 0.274232 -0.096268 11.00000 0.06625 0.05950 =
0.03783 -0.01867 0.00906 -0.02668
REM AFIX 43
H231 2 1.005828 0.350997 -0.097017 11.00000 0.06404
REM AFIX 0
C241 1 0.917730 0.129869 -0.198927 11.00000 0.06079 0.06484 =
0.03924 -0.02602 0.00059 -0.01208
REM AFIX 43
H241 2 0.925930 0.097549 -0.272053 11.00000 0.06249
REM AFIX 0
C251 1 0.834634 0.069168 -0.096792 11.00000 0.05450 0.05182 =
0.04572 -0.02335 -0.00271 -0.01326
REM AFIX 43
H251 2 0.784249 -0.006577 -0.096810 11.00000 0.05826
REM AFIX 0
HKLF 4
REM 1 in P-1
REM R1 = 0.0546 for 2739 Fo > 4sig(Fo) and 0.1001 for all 4486 data
REM 339 parameters refined using 0 restraints
END
WGHT 0.0587 0.1140
REM Highest difference peak 0.156, deepest hole -0.180, 1-sigma level 0.041
Q1 1 0.8469 0.1852 0.2178 11.00000 0.05 0.16
Q2 1 0.7348 0.3620 0.5037 11.00000 0.05 0.15
Q3 1 0.8087 0.2631 0.3524 11.00000 0.05 0.14
Q4 1 0.8080 0.2294 0.3473 11.00000 0.05 0.14
Q5 1 0.6606 0.9763 0.5913 11.00000 0.05 0.14
Q6 1 0.7336 0.4791 0.4344 11.00000 0.05 0.13
Q7 1 0.8419 0.4283 0.4789 11.00000 0.05 0.13
Q8 1 0.7738 0.3792 0.3935 11.00000 0.05 0.13
Q9 1 0.8224 0.1999 0.4597 11.00000 0.05 0.13
Q10 1 0.8844 0.2200 0.0746 11.00000 0.05 0.13
Q11 1 1.0594 0.3254 0.1128 11.00000 0.05 0.13
Q12 1 0.7903 1.0004 0.3997 11.00000 0.05 0.13
Q13 1 0.8019 1.0753 0.5933 11.00000 0.05 0.13
Q14 1 0.8120 0.4100 -0.2128 11.00000 0.05 0.13
Q15 1 0.6258 0.5536 0.7309 11.00000 0.05 0.12
Q16 1 0.9489 0.7485 0.4378 11.00000 0.05 0.12
Q17 1 0.6089 0.3531 0.7172 11.00000 0.05 0.12
Q18 1 0.6456 0.5830 0.5847 11.00000 0.05 0.12
Q19 1 0.9523 0.9567 0.4532 11.00000 0.05 0.12
Q20 1 0.3135 0.3858 1.0197 11.00000 0.05 0.12
;
_shelx_res_checksum 74712
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
N N11 0.3582(2) 0.2120(2) 0.97296(15) 0.0646(5) Uani d 1
N N21 0.65087(18) 0.51687(15) 0.65842(12) 0.0394(4) Uani d 1
N N31 0.7744(3) 0.9733(2) 0.59642(17) 0.0752(6) Uani d 1
N N41 0.9814(2) 0.23309(19) -0.20006(14) 0.0581(5) Uani d 1
N N51 0.81315(18) 0.11084(16) 0.00663(13) 0.0443(4) Uani d 1
C C11 0.3922(3) 0.1616(2) 0.8737(2) 0.0613(6) Uani d 1
H H11 0.357(3) 0.081(2) 0.8766(19) 0.076(7) Uiso d 1
C C21 0.4760(2) 0.2171(2) 0.76925(18) 0.0508(5) Uani d 1
H H21 0.494(2) 0.174(2) 0.7010(18) 0.058(6) Uiso d 1
C C31 0.5319(2) 0.33131(18) 0.76423(14) 0.0390(4) Uani d 1
C C41 0.4962(3) 0.3851(2) 0.86631(17) 0.0535(5) Uani d 1
H H41 0.531(2) 0.463(2) 0.8683(17) 0.052(6) Uiso d 1
C C51 0.4106(3) 0.3229(3) 0.96604(19) 0.0647(6) Uani d 1
H H51 0.388(3) 0.363(2) 1.036(2) 0.078(7) Uiso d 1
C C61 0.6232(2) 0.39710(18) 0.65491(14) 0.0376(4) Uani d 1
C C71 0.6733(2) 0.34008(19) 0.55464(15) 0.0399(4) Uani d 1
H H71 0.655(2) 0.2540(19) 0.5577(15) 0.042(5) Uiso d 1
C C81 0.7504(2) 0.40931(18) 0.45196(15) 0.0372(4) Uani d 1
C C91 0.7784(2) 0.53337(18) 0.45720(15) 0.0390(4) Uani d 1
H H91 0.825(2) 0.5863(18) 0.3880(15) 0.041(5) Uiso d 1
C C101 0.7273(2) 0.58392(18) 0.56065(14) 0.0375(4) Uani d 1
C C111 0.8282(4) 0.9283(2) 0.4960(2) 0.0767(8) Uani d 1
H H111 0.876(3) 0.991(3) 0.431(2) 0.093(8) Uiso d 1
C C121 0.8169(3) 0.8046(2) 0.47900(19) 0.0591(6) Uani d 1
H H121 0.861(3) 0.781(2) 0.4044(19) 0.067(6) Uiso d 1
C C131 0.7466(2) 0.71864(18) 0.57131(15) 0.0397(4) Uani d 1
C C141 0.6920(3) 0.7646(2) 0.67618(17) 0.0511(5) Uani d 1
H H141 0.639(2) 0.710(2) 0.7408(18) 0.062(6) Uiso d 1
C C151 0.7080(3) 0.8893(2) 0.6846(2) 0.0635(6) Uani d 1
H H151 0.667(3) 0.917(2) 0.759(2) 0.075(7) Uiso d 1
C C161 0.7916(2) 0.35599(18) 0.33985(15) 0.0384(4) Uani d 1
C C171 0.9114(2) 0.3919(2) 0.25300(16) 0.0465(5) Uani d 1
H H171 0.978(2) 0.4490(18) 0.2681(15) 0.048(5) Uiso d 1
C C181 0.9422(3) 0.3455(2) 0.14672(17) 0.0497(5) Uani d 1
H H181 1.024(3) 0.373(2) 0.0872(18) 0.070(6) Uiso d 1
C C191 0.8529(2) 0.26286(18) 0.12211(15) 0.0394(4) Uani d 1
C C201 0.7351(2) 0.2248(2) 0.20991(17) 0.0481(5) Uani d 1
H H201 0.671(2) 0.166(2) 0.1929(16) 0.055(6) Uiso d 1
C C211 0.7054(2) 0.2704(2) 0.31618(16) 0.0480(5) Uani d 1
H H211 0.617(2) 0.2453(19) 0.3742(17) 0.055(5) Uiso d 1
C C221 0.8774(2) 0.21512(18) 0.00764(15) 0.0395(4) Uani d 1
C C231 0.9607(3) 0.2742(2) -0.09627(17) 0.0520(5) Uani d 1
H H231 1.006(2) 0.351(2) -0.0970(18) 0.064(6) Uiso d 1
C C241 0.9177(2) 0.1299(2) -0.19893(18) 0.0532(5) Uani d 1
H H241 0.926(2) 0.098(2) -0.2721(18) 0.062(6) Uiso d 1
C C251 0.8346(2) 0.0692(2) -0.09679(17) 0.0483(5) Uani d 1
H H251 0.784(2) -0.007(2) -0.0968(16) 0.058(6) 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
N11 0.0782(13) 0.0725(14) 0.0475(10) -0.0358(11) 0.0171(9) -0.0136(9)
N21 0.0512(9) 0.0356(8) 0.0339(7) -0.0153(7) 0.0047(6) -0.0111(6)
N31 0.1163(17) 0.0588(13) 0.0665(12) -0.0452(12) 0.0227(11) -0.0314(10)
N41 0.0719(12) 0.0725(13) 0.0372(9) -0.0271(10) 0.0100(8) -0.0221(8)
N51 0.0514(9) 0.0473(10) 0.0392(8) -0.0153(8) 0.0009(7) -0.0172(7)
C11 0.0745(15) 0.0583(15) 0.0578(13) -0.0347(13) 0.0142(11) -0.0152(11)
C21 0.0640(13) 0.0493(12) 0.0438(11) -0.0227(10) 0.0108(9) -0.0166(9)
C31 0.0465(10) 0.0377(10) 0.0322(9) -0.0118(8) 0.0005(7) -0.0069(7)
C41 0.0785(15) 0.0516(13) 0.0379(10) -0.0289(12) 0.0090(9) -0.0157(9)
C51 0.0894(17) 0.0730(16) 0.0394(11) -0.0347(14) 0.0151(11) -0.0203(11)
C61 0.0459(10) 0.0354(10) 0.0315(8) -0.0105(8) 0.0016(7) -0.0086(7)
C71 0.0545(11) 0.0336(10) 0.0352(9) -0.0156(9) 0.0034(8) -0.0120(8)
C81 0.0444(10) 0.0358(10) 0.0330(9) -0.0097(8) 0.0008(7) -0.0122(7)
C91 0.0484(10) 0.0394(10) 0.0307(9) -0.0149(9) 0.0042(8) -0.0094(8)
C101 0.0445(10) 0.0380(10) 0.0326(8) -0.0133(8) 0.0019(7) -0.0111(7)
C111 0.125(2) 0.0575(15) 0.0585(14) -0.0487(16) 0.0319(14) -0.0243(12)
C121 0.0901(16) 0.0507(13) 0.0466(12) -0.0340(12) 0.0209(11) -0.0234(10)
C131 0.0497(11) 0.0394(10) 0.0348(9) -0.0164(9) 0.0027(7) -0.0135(8)
C141 0.0727(14) 0.0511(13) 0.0382(10) -0.0291(11) 0.0100(9) -0.0177(9)
C151 0.0935(17) 0.0609(15) 0.0514(13) -0.0354(13) 0.0156(12) -0.0322(11)
C161 0.0457(10) 0.0383(10) 0.0327(9) -0.0102(8) 0.0018(7) -0.0127(7)
C171 0.0565(12) 0.0533(12) 0.0393(10) -0.0266(10) 0.0077(8) -0.0193(9)
C181 0.0577(12) 0.0608(13) 0.0387(10) -0.0273(11) 0.0118(9) -0.0197(9)
C191 0.0461(10) 0.0417(11) 0.0332(9) -0.0117(9) 0.0035(7) -0.0150(8)
C201 0.0589(12) 0.0518(12) 0.0447(10) -0.0260(10) 0.0106(9) -0.0242(9)
C211 0.0596(12) 0.0540(13) 0.0385(10) -0.0262(10) 0.0141(9) -0.0203(9)
C221 0.0434(10) 0.0413(11) 0.0357(9) -0.0094(8) 0.0014(7) -0.0147(8)
C231 0.0663(13) 0.0595(14) 0.0378(10) -0.0267(12) 0.0091(9) -0.0187(9)
C241 0.0608(13) 0.0648(14) 0.0392(11) -0.0121(11) 0.0006(9) -0.0260(10)
C251 0.0545(12) 0.0518(13) 0.0457(11) -0.0133(10) -0.0027(9) -0.0233(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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C51 N11 C11 115.20(18)
C61 N21 C101 118.44(14)
C151 N31 C111 115.37(18)
C241 N41 C231 115.77(17)
C251 N51 C221 116.77(16)
N11 C11 C21 124.3(2)
N11 C11 H11 117.0(13)
C21 C11 H11 118.7(13)
C11 C21 C31 119.79(19)
C11 C21 H21 118.3(12)
C31 C21 H21 121.9(12)
C21 C31 C41 116.40(16)
C21 C31 C61 122.96(16)
C41 C31 C61 120.63(16)
C51 C41 C31 119.54(19)
C51 C41 H41 120.2(12)
C31 C41 H41 120.3(12)
N11 C51 C41 124.77(19)
N11 C51 H51 117.8(13)
C41 C51 H51 117.5(13)
N21 C61 C71 121.99(15)
N21 C61 C31 115.53(14)
C71 C61 C31 122.46(15)
C61 C71 C81 120.21(16)
C61 C71 H71 118.9(10)
C81 C71 H71 120.9(10)
C91 C81 C71 117.01(15)
C91 C81 C161 121.98(15)
C71 C81 C161 120.91(15)
C101 C91 C81 119.97(15)
C101 C91 H91 120.0(10)
C81 C91 H91 119.9(10)
N21 C101 C91 122.34(15)
N21 C101 C131 114.43(14)
C91 C101 C131 123.19(15)
N31 C111 C121 124.7(2)
N31 C111 H111 115.2(14)
C121 C111 H111 120.2(14)
C131 C121 C111 119.28(18)
C131 C121 H121 122.3(13)
C111 C121 H121 118.4(13)
C141 C131 C121 116.17(17)
C141 C131 C101 120.74(15)
C121 C131 C101 123.09(15)
C151 C141 C131 120.41(18)
C151 C141 H141 121.0(12)
C131 C141 H141 118.6(12)
N31 C151 C141 124.11(19)
N31 C151 H151 118.5(13)
C141 C151 H151 117.4(13)
C171 C161 C211 117.29(16)
C171 C161 C81 122.57(15)
C211 C161 C81 120.11(15)
C181 C171 C161 121.29(17)
C181 C171 H171 119.1(10)
C161 C171 H171 119.6(10)
C171 C181 C191 121.15(17)
C171 C181 H181 119.8(12)
C191 C181 H181 119.0(12)
C201 C191 C181 117.61(16)
C201 C191 C221 119.30(15)
C181 C191 C221 123.09(15)
C211 C201 C191 121.08(17)
C211 C201 H201 121.0(11)
C191 C201 H201 117.9(11)
C201 C211 C161 121.55(17)
C201 C211 H211 118.7(10)
C161 C211 H211 119.7(10)
N51 C221 C231 119.99(16)
N51 C221 C191 117.12(15)
C231 C221 C191 122.89(16)
N41 C231 C221 123.26(19)
N41 C231 H231 116.1(12)
C221 C231 H231 120.6(12)
N41 C241 C251 122.10(17)
N41 C241 H241 119.5(12)
C251 C241 H241 118.3(12)
N51 C251 C241 122.11(18)
N51 C251 H251 115.9(11)
C241 C251 H251 122.0(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N11 C51 1.326(3)
N11 C11 1.333(3)
N21 C61 1.341(2)
N21 C101 1.345(2)
N31 C151 1.326(3)
N31 C111 1.329(3)
N41 C241 1.325(2)
N41 C231 1.332(2)
N51 C251 1.331(2)
N51 C221 1.344(2)
C11 C21 1.382(3)
C11 H11 0.96(2)
C21 C31 1.380(2)
C21 H21 0.972(19)
C31 C41 1.383(2)
C31 C61 1.491(2)
C41 C51 1.381(3)
C41 H41 0.944(19)
C51 H51 0.97(2)
C61 C71 1.390(2)
C71 C81 1.393(2)
C71 H71 0.942(17)
C81 C91 1.392(2)
C81 C161 1.486(2)
C91 C101 1.387(2)
C91 H91 0.948(17)
C101 C131 1.492(2)
C111 C121 1.381(3)
C111 H111 0.97(2)
C121 C131 1.380(2)
C121 H121 0.95(2)
C131 C141 1.382(2)
C141 C151 1.370(3)
C141 H141 0.95(2)
C151 H151 0.96(2)
C161 C171 1.391(2)
C161 C211 1.392(2)
C171 C181 1.384(2)
C171 H171 0.981(17)
C181 C191 1.390(2)
C181 H181 0.96(2)
C191 C201 1.391(2)
C191 C221 1.481(2)
C201 C211 1.380(2)
C201 H201 0.992(18)
C211 H211 0.988(19)
C221 C231 1.389(2)
C231 H231 0.97(2)
C241 C251 1.380(3)
C241 H241 0.96(2)
C251 H251 0.994(19)
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
C121 H121 N41 2_765 0.95(2) 2.56(2) 3.483(3) 164.6(16) no
C11 H11 N51 2_656 0.96(2) 2.75(2) 3.611(3) 150.1(17) no
C251 H251 N11 2_656 0.99(2) 2.73(2) 3.623(3) 150.1(14) no
_cod_database_fobs_code 2021752