#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4023514
loop_
_publ_author_name
'Ina Bolz'
'Chulsoon Moon'
'Volker Enkelmann'
'Gunther Brunklaus'
'Stefan Spange'
_publ_contact_author_address
; Max-Planck-Institute for Polymer Research 
 Ackermannweg 10
 D_55128 Mainz 
 Germany 
;
_publ_contact_author_email       ve@mpip-mainz.mpg.de
_publ_contact_author_fax         'Int+6131 379100'
_publ_contact_author_name        'Volker Enkelmann'
_publ_contact_author_phone       'Int+6131 379133'
_publ_section_title
;
 Probing Molecular Recognition in the Solid-State by Use
 of an Enolizable Chromophoric Barbituric Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4783
_journal_page_last               4793
_journal_paper_doi               10.1021/jo800598z
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C29.60 H35.20 N6.40 O5.60'
_chemical_formula_sum            'C29.6 H35.2 N6.4 O5.6'
_chemical_formula_weight         570.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-01-28
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 97.3302(13)
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   8.9840(5)
_cell_length_b                   17.4356(7)
_cell_length_c                   23.5112(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3652.7(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51851
_diffrn_reflns_theta_full        25.227
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         4.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000568
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.55 -7.24 1.79 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0263
_refine_ls_wR_factor_gt          0.0147
_refine_ls_wR_factor_ref         0.0147
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                3647
_reflns_number_total             9399
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            jo800598z-File001.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C29.60 H35.20 N6.40 O5.60'
_cod_database_code               4023514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.73140(16) 0.66328(9) 0.05842(7) 0.0299 1.0000 Uani . . . . . .
O2 O 0.95461(16) 0.50340(9) 0.19372(7) 0.0282 1.0000 Uani . . . . . .
O3 O 0.45859(17) 0.59362(9) 0.20068(6) 0.0267 1.0000 Uani . . . . . .
O4 O 0.5957(3) 0.3736(2) 0.43836(12) 0.1226 1.0000 Uani . . . . . .
O5 O 0.8332(3) 0.39751(13) 0.45766(8) 0.0637 1.0000 Uani . . . . . .
O21 O 1.38532(18) 0.38197(10) 0.14071(8) 0.0431 1.0000 Uani . . . . . .
O22 O 1.09834(17) 0.71192(10) -0.07225(8) 0.0365 1.0000 Uani . . . . . .
N1 N 0.83487(19) 0.58237(11) 0.12773(8) 0.0230 1.0000 Uani . . . . . .
N2 N 0.59267(19) 0.62519(10) 0.12856(8) 0.0224 1.0000 Uani . . . . . .
N3 N 0.7138(3) 0.40104(17) 0.42540(11) 0.0628 1.0000 Uani . . . . . .
N21 N 1.10190(18) 0.55565(10) 0.06244(8) 0.0209 1.0000 Uani . . . . . .
N22 N 1.18432(19) 0.46392(10) 0.12990(8) 0.0247 1.0000 Uani . . . . . .
N23 N 0.9997(2) 0.64835(11) -0.00047(8) 0.0228 1.0000 Uani . . . . . .
N31 N 1.39447(19) 0.80584(10) -0.09750(7) 0.0207 1.0000 Uani . . . . . .
N32 N 1.2548(2) 0.74003(10) -0.18693(8) 0.0214 1.0000 Uani . . . . . .
C1 C 0.7205(2) 0.62624(14) 0.10256(10) 0.0241 1.0000 Uani . . . . . .
C2 C 0.8384(2) 0.54105(13) 0.17891(9) 0.0196 1.0000 Uani . . . . . .
C3 C 0.7083(2) 0.54585(12) 0.20756(9) 0.0189 1.0000 Uani . . . . . .
C4 C 0.5799(2) 0.58667(12) 0.18123(9) 0.0204 1.0000 Uani . . . . . .
C5 C 0.7084(2) 0.50847(12) 0.26318(9) 0.0210 1.0000 Uani . . . . . .
C6 C 0.5754(2) 0.48250(13) 0.28290(10) 0.0276 1.0000 Uani . . . . . .
C7 C 0.5760(3) 0.44722(15) 0.33536(10) 0.0374 1.0000 Uani . . . . . .
C8 C 0.7110(3) 0.43707(14) 0.36965(11) 0.0344 1.0000 Uani . . . . . .
C9 C 0.8446(3) 0.46089(14) 0.35262(10) 0.0313 1.0000 Uani . . . . . .
C10 C 0.8441(2) 0.49613(13) 0.29998(9) 0.0260 1.0000 Uani . . . . . .
C11 C 0.4579(2) 0.66348(14) 0.09908(9) 0.0242 1.0000 Uani . . . . . .
C12 C 0.4457(2) 0.74701(14) 0.11387(10) 0.0299 1.0000 Uani . . . . . .
C13 C 0.2939(3) 0.78063(14) 0.08732(11) 0.0337 1.0000 Uani . . . . . .
C14 C 0.2813(3) 0.86663(16) 0.09522(13) 0.0601 1.0000 Uani . . . . . .
C21 C 1.2006(2) 0.49847(13) 0.07726(10) 0.0234 1.0000 Uani . . . . . .
C22 C 1.3072(3) 0.47480(13) 0.04236(11) 0.0285 1.0000 Uani . . . . . .
C23 C 1.3082(2) 0.51166(13) -0.00895(10) 0.0268 1.0000 Uani . . . . . .
C24 C 1.2100(2) 0.57054(13) -0.02564(10) 0.0252 1.0000 Uani . . . . . .
C25 C 1.1076(2) 0.59035(13) 0.01169(9) 0.0207 1.0000 Uani . . . . . .
C26 C 1.2750(3) 0.40917(13) 0.15829(11) 0.0293 1.0000 Uani . . . . . .
C27 C 1.2257(3) 0.38376(15) 0.21453(10) 0.0371 1.0000 Uani . . . . . .
C28 C 0.9987(2) 0.70321(13) -0.04201(10) 0.0244 1.0000 Uani . . . . . .
C29 C 0.8624(3) 0.75378(15) -0.04905(11) 0.0348 1.0000 Uani . . . . . .
C31 C 1.4924(2) 0.81200(12) -0.19127(10) 0.0215 1.0000 Uani . . . . . .
C32 C 1.5046(2) 0.83655(14) -0.13292(9) 0.0214 1.0000 Uani . . . . . .
C33 C 1.6157(2) 0.88489(13) -0.11007(10) 0.0264 1.0000 Uani . . . . . .
C34 C 1.7233(3) 0.91152(14) -0.14420(11) 0.0321 1.0000 Uani . . . . . .
C35 C 1.7193(2) 0.88798(13) -0.19919(11) 0.0309 1.0000 Uani . . . . . .
C36 C 1.6062(2) 0.83757(14) -0.22457(10) 0.0261 1.0000 Uani . . . . . .
C37 C 1.6026(3) 0.81347(14) -0.28211(10) 0.0319 1.0000 Uani . . . . . .
C38 C 1.4904(3) 0.76671(15) -0.30688(11) 0.0353 1.0000 Uani . . . . . .
C39 C 1.3761(3) 0.74230(15) -0.27511(10) 0.0309 1.0000 Uani . . . . . .
C40 C 1.3772(2) 0.76399(12) -0.21974(10) 0.0223 1.0000 Uani . . . . . .
C41 C 1.4639(2) 0.74960(14) -0.05433(10) 0.0250 1.0000 Uani . . . . . .
C42 C 1.3110(3) 0.86543(13) -0.07080(11) 0.0317 1.0000 Uani . . . . . .
C43 C 1.2349(3) 0.65580(14) -0.18596(10) 0.0323 1.0000 Uani . . . . . .
C44 C 1.1122(2) 0.78042(15) -0.20636(11) 0.0324 1.0000 Uani . . . . . .
H61 H 0.4828 0.4901 0.2592 0.0364 1.0000 Uiso R . . . . .
H71 H 0.4856 0.4294 0.3478 0.0444 1.0000 Uiso R . . . . .
H91 H 0.9360 0.4531 0.3771 0.0398 1.0000 Uiso R . . . . .
H101 H 0.9361 0.5126 0.2881 0.0330 1.0000 Uiso R . . . . .
H111 H 0.4605 0.6594 0.0589 0.0305 1.0000 Uiso R . . . . .
H112 H 0.3716 0.6378 0.1090 0.0305 1.0000 Uiso R . . . . .
H121 H 0.5245 0.7745 0.0997 0.0384 1.0000 Uiso R . . . . .
H122 H 0.4546 0.7522 0.1544 0.0384 1.0000 Uiso R . . . . .
H131 H 0.2807 0.7693 0.0475 0.0419 1.0000 Uiso R . . . . .
H132 H 0.2164 0.7569 0.1050 0.0419 1.0000 Uiso R . . . . .
H141 H 0.1860 0.8844 0.0781 0.0744 1.0000 Uiso R . . . . .
H142 H 0.3580 0.8909 0.0775 0.0744 1.0000 Uiso R . . . . .
H143 H 0.2938 0.8785 0.1350 0.0744 1.0000 Uiso R . . . . .
H221 H 1.3757 0.4345 0.0540 0.0366 1.0000 Uiso R . . . . .
H231 H 1.3786 0.4965 -0.0337 0.0343 1.0000 Uiso R . . . . .
H241 H 1.2108 0.5966 -0.0611 0.0320 1.0000 Uiso R . . . . .
H271 H 1.1379 0.4111 0.2210 0.0479 1.0000 Uiso R . . . . .
H272 H 1.3035 0.3939 0.2449 0.0479 1.0000 Uiso R . . . . .
H273 H 1.2048 0.3303 0.2131 0.0479 1.0000 Uiso R . . . . .
H291 H 0.7967 0.7395 -0.0223 0.0434 1.0000 Uiso R . . . . .
H292 H 0.8922 0.8057 -0.0428 0.0434 1.0000 Uiso R . . . . .
H293 H 0.8122 0.7482 -0.0869 0.0434 1.0000 Uiso R . . . . .
H331 H 1.6197 0.9005 -0.0712 0.0332 1.0000 Uiso R . . . . .
H341 H 1.7996 0.9459 -0.1284 0.0397 1.0000 Uiso R . . . . .
H351 H 1.7940 0.9056 -0.2212 0.0376 1.0000 Uiso R . . . . .
H371 H 1.6790 0.8301 -0.3038 0.0422 1.0000 Uiso R . . . . .
H381 H 1.4902 0.7504 -0.3454 0.0437 1.0000 Uiso R . . . . .
H391 H 1.2968 0.7109 -0.2926 0.0424 1.0000 Uiso R . . . . .
H411 H 1.3895 0.7310 -0.0325 0.0329 1.0000 Uiso R . . . . .
H412 H 1.5413 0.7741 -0.0296 0.0329 1.0000 Uiso R . . . . .
H413 H 1.5048 0.7080 -0.0733 0.0329 1.0000 Uiso R . . . . .
H421 H 1.2418 0.8424 -0.0486 0.0401 1.0000 Uiso R . . . . .
H422 H 1.3801 0.8960 -0.0467 0.0401 1.0000 Uiso R . . . . .
H423 H 1.2581 0.8967 -0.0997 0.0401 1.0000 Uiso R . . . . .
H431 H 1.1548 0.6436 -0.1648 0.0431 1.0000 Uiso R . . . . .
H432 H 1.3247 0.6326 -0.1683 0.0431 1.0000 Uiso R . . . . .
H433 H 1.2124 0.6371 -0.2240 0.0431 1.0000 Uiso R . . . . .
H441 H 1.0368 0.7633 -0.1844 0.0401 1.0000 Uiso R . . . . .
H442 H 1.1261 0.8341 -0.2013 0.0401 1.0000 Uiso R . . . . .
H443 H 1.0820 0.7697 -0.2458 0.0401 1.0000 Uiso R . . . . .
H1 H 1.1122 0.4828 0.1533 0.0400 1.0000 Uiso R . . . . .
H2 H 0.9131 0.6533 0.0186 0.0400 1.0000 Uiso R . . . . .
H3 H 0.9219 0.5782 0.1157 0.0400 1.0000 Uiso R . . . . .
H4 H 1.3284 0.7768 -0.1354 0.0400 0.5000 Uiso R . . . . .
H5 H 1.2939 0.7524 -0.1493 0.0400 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C2 . 126.79(18) yes
C1 . N1 . H3 . 124.766 no
C2 . N1 . H3 . 108.289 no
C1 . N2 . C4 . 124.0(2) yes
C1 . N2 . C11 . 117.98(18) yes
C4 . N2 . C11 . 117.96(17) yes
O4 . N3 . O5 . 122.3(3) yes
O4 . N3 . C8 . 118.3(3) yes
O5 . N3 . C8 . 119.4(2) yes
C21 . N21 . C25 . 117.59(19) yes
C21 . N22 . C26 . 127.36(19) yes
C21 . N22 . H1 . 120.908 no
C26 . N22 . H1 . 111.172 no
C25 . N23 . C28 . 126.24(18) yes
C25 . N23 . H2 . 123.674 no
C28 . N23 . H2 . 110.035 no
C32 . N31 . C41 . 111.83(15) yes
C32 . N31 . C42 . 113.65(17) yes
C41 . N31 . C42 . 111.52(17) yes
C32 . N31 . H4 . 92.307 no
C41 . N31 . H4 . 112.037 no
C42 . N31 . H4 . 114.226 no
C40 . N32 . C43 . 112.76(18) yes
C40 . N32 . C44 . 112.06(18) yes
C43 . N32 . C44 . 112.02(19) yes
C40 . N32 . H5 . 102.351 no
C43 . N32 . H5 . 104.184 no
C44 . N32 . H5 . 112.849 no
N2 . C1 . N1 . 115.5(2) yes
N2 . C1 . O1 . 122.9(2) yes
N1 . C1 . O1 . 121.65(19) yes
N1 . C2 . O2 . 115.98(19) yes
N1 . C2 . C3 . 116.5(2) yes
O2 . C2 . C3 . 127.5(2) yes
C2 . C3 . C4 . 119.4(2) yes
C2 . C3 . C5 . 119.4(2) yes
C4 . C3 . C5 . 121.26(18) yes
C3 . C4 . N2 . 117.48(18) yes
C3 . C4 . O3 . 126.0(2) yes
N2 . C4 . O3 . 116.5(2) yes
C3 . C5 . C6 . 122.24(19) yes
C3 . C5 . C10 . 121.07(18) yes
C6 . C5 . C10 . 116.7(2) yes
C5 . C6 . C7 . 122.0(2) yes
C5 . C6 . H61 . 118.487 no
C7 . C6 . H61 . 119.462 no
C6 . C7 . C8 . 118.9(2) yes
C6 . C7 . H71 . 121.086 no
C8 . C7 . H71 . 119.988 no
N3 . C8 . C7 . 119.8(2) yes
N3 . C8 . C9 . 118.5(2) yes
C7 . C8 . C9 . 121.7(2) yes
C8 . C9 . C10 . 119.4(2) yes
C8 . C9 . H91 . 119.976 no
C10 . C9 . H91 . 120.608 no
C5 . C10 . C9 . 121.2(2) yes
C5 . C10 . H101 . 119.079 no
C9 . C10 . H101 . 119.695 no
N2 . C11 . C12 . 114.12(18) yes
N2 . C11 . H111 . 108.047 no
C12 . C11 . H111 . 108.306 no
N2 . C11 . H112 . 108.553 no
C12 . C11 . H112 . 108.280 no
H111 . C11 . H112 . 109.467 no
C11 . C12 . C13 . 111.2(2) yes
C11 . C12 . H121 . 109.135 no
C13 . C12 . H121 . 109.050 no
C11 . C12 . H122 . 108.955 no
C13 . C12 . H122 . 109.044 no
H121 . C12 . H122 . 109.467 no
C12 . C13 . C14 . 113.7(2) yes
C12 . C13 . H131 . 108.270 no
C14 . C13 . H131 . 108.933 no
C12 . C13 . H132 . 108.478 no
C14 . C13 . H132 . 107.894 no
H131 . C13 . H132 . 109.467 no
C13 . C14 . H141 . 110.341 no
C13 . C14 . H142 . 108.505 no
H141 . C14 . H142 . 109.476 no
C13 . C14 . H143 . 109.548 no
H141 . C14 . H143 . 109.475 no
H142 . C14 . H143 . 109.476 no
N22 . C21 . N21 . 113.99(19) yes
N22 . C21 . C22 . 123.2(2) yes
N21 . C21 . C22 . 122.8(2) yes
C21 . C22 . C23 . 117.4(2) yes
C21 . C22 . H221 . 120.996 no
C23 . C22 . H221 . 121.614 no
C22 . C23 . C24 . 121.7(2) yes
C22 . C23 . H231 . 119.261 no
C24 . C23 . H231 . 119.053 no
C23 . C24 . C25 . 117.1(2) yes
C23 . C24 . H241 . 121.993 no
C25 . C24 . H241 . 120.902 no
N23 . C25 . C24 . 123.0(2) yes
N23 . C25 . N21 . 113.65(18) yes
C24 . C25 . N21 . 123.4(2) yes
N22 . C26 . O21 . 124.4(2) yes
N22 . C26 . C27 . 114.0(2) yes
O21 . C26 . C27 . 121.6(2) yes
C26 . C27 . H271 . 109.506 no
C26 . C27 . H272 . 109.421 no
H271 . C27 . H272 . 109.475 no
C26 . C27 . H273 . 109.475 no
H271 . C27 . H273 . 109.475 no
H272 . C27 . H273 . 109.475 no
N23 . C28 . O22 . 124.4(2) yes
N23 . C28 . C29 . 114.93(19) yes
O22 . C28 . C29 . 120.7(2) yes
C28 . C29 . H291 . 109.852 no
C28 . C29 . H292 . 109.461 no
H291 . C29 . H292 . 109.475 no
C28 . C29 . H293 . 109.087 no
H291 . C29 . H293 . 109.476 no
H292 . C29 . H293 . 109.477 no
C32 . C31 . C36 . 117.3(2) yes
C32 . C31 . C40 . 126.0(2) yes
C36 . C31 . C40 . 116.7(2) yes
N31 . C32 . C31 . 117.37(19) yes
N31 . C32 . C33 . 120.8(2) yes
C31 . C32 . C33 . 121.8(2) yes
C32 . C33 . C34 . 120.0(2) yes
C32 . C33 . H331 . 119.465 no
C34 . C33 . H331 . 120.555 no
C33 . C34 . C35 . 120.5(2) yes
C33 . C34 . H341 . 119.812 no
C35 . C34 . H341 . 119.734 no
C34 . C35 . C36 . 121.4(2) yes
C34 . C35 . H351 . 119.265 no
C36 . C35 . H351 . 119.315 no
C31 . C36 . C35 . 119.0(2) yes
C31 . C36 . C37 . 119.9(2) yes
C35 . C36 . C37 . 121.0(2) yes
C36 . C37 . C38 . 120.7(2) yes
C36 . C37 . H371 . 119.501 no
C38 . C37 . H371 . 119.794 no
C37 . C38 . C39 . 120.1(2) yes
C37 . C38 . H381 . 119.764 no
C39 . C38 . H381 . 120.157 no
C38 . C39 . C40 . 120.6(2) yes
C38 . C39 . H391 . 120.065 no
C40 . C39 . H391 . 119.366 no
N32 . C40 . C31 . 117.5(2) yes
N32 . C40 . C39 . 120.5(2) yes
C31 . C40 . C39 . 122.0(2) yes
N31 . C41 . H411 . 109.307 no
N31 . C41 . H412 . 109.392 no
H411 . C41 . H412 . 109.476 no
N31 . C41 . H413 . 109.702 no
H411 . C41 . H413 . 109.476 no
H412 . C41 . H413 . 109.475 no
N31 . C42 . H421 . 109.923 no
N31 . C42 . H422 . 108.788 no
H421 . C42 . H422 . 109.476 no
N31 . C42 . H423 . 109.686 no
H421 . C42 . H423 . 109.476 no
H422 . C42 . H423 . 109.476 no
N32 . C43 . H431 . 109.343 no
N32 . C43 . H432 . 109.360 no
H431 . C43 . H432 . 109.477 no
N32 . C43 . H433 . 109.695 no
H431 . C43 . H433 . 109.477 no
H432 . C43 . H433 . 109.476 no
N32 . C44 . H441 . 109.323 no
N32 . C44 . H442 . 109.529 no
H441 . C44 . H442 . 109.475 no
N32 . C44 . H443 . 109.549 no
H441 . C44 . H443 . 109.475 no
H442 . C44 . H443 . 109.476 no
N31 . H4 . H5 . 159.386 no
H4 . H5 . N32 . 141.830 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C1 . 1.237(3) yes
O2 . C2 . 1.245(2) yes
O3 . C4 . 1.241(2) yes
O4 . N3 . 1.237(3) yes
O5 . N3 . 1.233(3) yes
O21 . C26 . 1.218(3) yes
O22 . C28 . 1.222(3) yes
N1 . C1 . 1.355(3) yes
N1 . C2 . 1.399(3) yes
N1 . H3 . 0.868 no
N2 . C1 . 1.369(3) yes
N2 . C4 . 1.426(3) yes
N2 . C11 . 1.476(3) yes
N3 . C8 . 1.451(3) yes
N21 . C21 . 1.350(3) yes
N21 . C25 . 1.345(3) yes
N22 . C21 . 1.401(3) yes
N22 . C26 . 1.372(3) yes
N22 . H1 . 0.961 no
N23 . C25 . 1.405(3) yes
N23 . C28 . 1.366(3) yes
N23 . H2 . 0.950 no
N31 . C32 . 1.473(3) yes
N31 . C41 . 1.489(3) yes
N31 . C42 . 1.468(3) yes
N31 . H4 . 1.126 no
N32 . C40 . 1.482(3) yes
N32 . C43 . 1.480(3) yes
N32 . C44 . 1.482(3) yes
N32 . H5 . 0.935 no
C2 . C3 . 1.424(3) yes
C3 . C4 . 1.428(3) yes
C3 . C5 . 1.461(3) yes
C5 . C6 . 1.411(3) yes
C5 . C10 . 1.418(3) yes
C6 . C7 . 1.378(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.379(3) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.378(3) yes
C9 . C10 . 1.381(3) yes
C9 . H91 . 0.950 no
C10 . H101 . 0.950 no
C11 . C12 . 1.505(3) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C12 . C13 . 1.541(3) yes
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C13 . C14 . 1.517(3) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C21 . C22 . 1.401(3) yes
C22 . C23 . 1.368(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.378(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.393(3) yes
C24 . H241 . 0.950 no
C26 . C27 . 1.513(3) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . C29 . 1.500(3) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C31 . C32 . 1.428(3) yes
C31 . C36 . 1.435(3) yes
C31 . C40 . 1.430(3) yes
C32 . C33 . 1.363(3) yes
C33 . C34 . 1.411(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.353(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.416(3) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.413(3) yes
C37 . C38 . 1.368(4) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.410(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.354(3) yes
C39 . H391 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
H4 . H5 . 0.598 no
