#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050502.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_7050502
loop_
_publ_author_name
'Nagashima, Hideaki'
'Hashimoto, Noriko'
'Inoue, Hidenari'
'Yoshioka, Naoki'
_publ_section_title
;
 Coexistence of an antiferromagnetically coupled dimer and isolated
 paramagnetic spin in 4-azaindol-2-yl nitronyl nitroxide
 crystalElectronic supplementary information available: final atomic
 positions, calculated atomic spin population, calculated optimized
 structure of 2 and the dimeric structures used to calculate J. See
 http://www.rsc.org/suppdata/nj/b2/b210820h/
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              805
_journal_paper_doi               10.1039/b210820h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C14 H17 N4 O2 '
_chemical_formula_sum            'C14 H17 N4 O2'
_chemical_formula_weight         273.31
_chemical_melting_point          192.0(10)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Mon Dec 17 17:56:08 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 116.880(7)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.426(2)
_cell_length_b                   14.881(3)
_cell_length_c                   21.824(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      10.1
_cell_volume                     5627.2(14)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7361
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0111(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4365
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0450
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0926P)²+1.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                4365
_reflns_number_total             6454
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b210820h.txt
_cod_data_source_block           4NIn-NN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '191-193' was changed to '192.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        5627.3(13)
_cod_original_formula_sum        'C14 H17 N4 O2 '
_cod_database_code               7050502
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
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_adp_type
_atom_site_occupancy
O1 O 0.98722(9) -0.1229(1) 0.1606(1) 0.0673(5) Uani 1.00
O2 O 0.77211(8) 0.0332(1) 0.13737(9) 0.0604(4) Uani 1.00
O21 O 0.5531(1) 0.0552(2) 0.1333(1) 0.0970(7) Uani 1.00
O22 O 0.77027(7) 0.22556(9) 0.18392(7) 0.0491(3) Uani 1.00
N3 N 0.92065(9) -0.1058(1) 0.15604(9) 0.0454(4) Uani 1.00
N4 N 0.81801(9) -0.0317(1) 0.14415(8) 0.0424(3) Uani 1.00
N5 N 0.89189(9) 0.1411(1) 0.15262(8) 0.0408(3) Uani 1.00
N6 N 1.0735(1) 0.2214(1) 0.17528(9) 0.0516(4) Uani 1.00
N23 N 0.5993(1) 0.1113(1) 0.1276(1) 0.0577(5) Uani 1.00
N24 N 0.70168(8) 0.1931(1) 0.15187(8) 0.0394(3) Uani 1.00
N25 N 0.7792(1) 0.1207(1) 0.29220(8) 0.0466(4) Uani 1.00
N26 N 0.7277(2) -0.0178(1) 0.3974(1) 0.0731(6) Uani 1.00
C7 C 0.8905(1) -0.0233(1) 0.15193(9) 0.0389(4) Uani 1.00
C8 C 0.8622(1) -0.1788(1) 0.1445(1) 0.0470(4) Uani 1.00
C9 C 0.7994(1) -0.1260(1) 0.1551(1) 0.0454(4) Uani 1.00
C10 C 0.8997(2) -0.2548(2) 0.1951(2) 0.0665(7) Uani 1.00
C11 C 0.8360(2) -0.2118(2) 0.0712(2) 0.0715(7) Uani 1.00
C12 C 0.8090(2) -0.1287(2) 0.2282(1) 0.0666(6) Uani 1.00
C13 C 0.7166(1) -0.1474(2) 0.1041(2) 0.0649(6) Uani 1.00
C14 C 0.9286(1) 0.0607(1) 0.15518(9) 0.0389(4) Uani 1.00
C15 C 1.0019(1) 0.0767(1) 0.1628(1) 0.0437(4) Uani 1.00
C16 C 0.9417(1) 0.2097(1) 0.15966(9) 0.0401(4) Uani 1.00
C17 C 1.0110(1) 0.1717(1) 0.16622(9) 0.0409(4) Uani 1.00
C18 C 1.0638(1) 0.3101(2) 0.1763(1) 0.0561(5) Uani 1.00
C19 C 0.9960(1) 0.3524(2) 0.1681(1) 0.0538(5) Uani 1.00
C20 C 0.9326(1) 0.3027(1) 0.1598(1) 0.0478(4) Uani 1.00
C27 C 0.6702(1) 0.1320(1) 0.1768(1) 0.0427(4) Uani 1.00
C28 C 0.5833(1) 0.1514(2) 0.0593(1) 0.0535(5) Uani 1.00
C29 C 0.6454(1) 0.2270(1) 0.0823(1) 0.0443(4) Uani 1.00
C30 C 0.5002(2) 0.1845(3) 0.0229(2) 0.0820(9) Uani 1.00
C31 C 0.5969(2) 0.0769(2) 0.0180(2) 0.0715(7) Uani 1.00
C32 C 0.6169(2) 0.3176(2) 0.0946(1) 0.0573(5) Uani 1.00
C33 C 0.6867(2) 0.2385(2) 0.0381(1) 0.0590(6) Uani 1.00
C34 C 0.7059(1) 0.0953(1) 0.2453(1) 0.0444(4) Uani 1.00
C35 C 0.6752(2) 0.0379(1) 0.2759(1) 0.0535(5) Uani 1.00
C36 C 0.7960(1) 0.0799(1) 0.3537(1) 0.0504(5) Uani 1.00
C37 C 0.7315(2) 0.0286(1) 0.3451(1) 0.0549(5) Uani 1.00
C38 C 0.7909(2) -0.0117(2) 0.4574(2) 0.0800(9) Uani 1.00
C39 C 0.8571(2) 0.0362(2) 0.4690(1) 0.0749(8) Uani 1.00
C40 C 0.8612(2) 0.0839(2) 0.4169(1) 0.0637(6) Uani 1.00
H5 H 0.846(1) 0.148(2) 0.150(1) 0.05781(8) Uiso 1.00
H10A H 0.932(2) -0.285(2) 0.179(1) 0.0760(1) Uiso 1.00
H10B H 0.859(2) -0.298(2) 0.189(1) 0.07518(10) Uiso 1.00
H10C H 0.922(2) -0.229(2) 0.248(2) 0.0781(1) Uiso 1.00
H11A H 0.882(2) -0.235(3) 0.067(2) 0.1159(2) Uiso 1.00
H11B H 0.810(2) -0.163(2) 0.035(2) 0.0984(1) Uiso 1.00
H11C H 0.803(2) -0.262(2) 0.064(2) 0.0990(1) Uiso 1.00
H12A H 0.859(2) -0.110(2) 0.260(2) 0.0806(1) Uiso 1.00
H12B H 0.791(2) -0.195(2) 0.237(2) 0.0927(1) Uiso 1.00
H12C H 0.773(2) -0.083(2) 0.229(1) 0.0804(1) Uiso 1.00
H13A H 0.709(2) -0.136(2) 0.056(2) 0.0761(1) Uiso 1.00
H13B H 0.680(2) -0.105(2) 0.113(1) 0.0857(1) Uiso 1.00
H13C H 0.705(2) -0.218(2) 0.109(2) 0.1022(1) Uiso 1.00
H15 H 1.039(1) 0.032(2) 0.164(1) 0.05223(8) Uiso 1.00
H18 H 1.111(1) 0.348(2) 0.189(1) 0.06081(8) Uiso 1.00
H19 H 0.996(1) 0.416(2) 0.169(1) 0.06303(9) Uiso 1.00
H20 H 0.885(2) 0.331(2) 0.156(1) 0.06311(8) Uiso 1.00
H25 H 0.810(1) 0.155(2) 0.285(1) 0.06565(9) Uiso 1.00
H30A H 0.465(2) 0.136(2) 0.014(2) 0.1117(1) Uiso 1.00
H30B H 0.493(2) 0.217(2) -0.018(2) 0.0885(1) Uiso 1.00
H30C H 0.491(2) 0.233(2) 0.053(2) 0.1014(1) Uiso 1.00
H31A H 0.563(2) 0.026(2) 0.017(2) 0.0965(1) Uiso 1.00
H31B H 0.652(2) 0.055(2) 0.041(1) 0.06135(8) Uiso 1.00
H31C H 0.582(2) 0.095(3) -0.025(2) 0.1211(2) Uiso 1.00
H32A H 0.588(1) 0.311(2) 0.123(1) 0.06373(9) Uiso 1.00
H32B H 0.585(2) 0.345(2) 0.049(1) 0.07452(10) Uiso 1.00
H32C H 0.663(2) 0.355(2) 0.119(1) 0.0771(1) Uiso 1.00
H33A H 0.647(2) 0.257(2) -0.007(2) 0.0937(1) Uiso 1.00
H33B H 0.713(1) 0.182(2) 0.037(1) 0.05786(8) Uiso 1.00
H33C H 0.725(2) 0.289(2) 0.056(1) 0.0826(1) Uiso 1.00
H35 H 0.623(2) 0.016(2) 0.252(1) 0.06724(9) Uiso 1.00
H38 H 0.786(2) -0.044(2) 0.497(2) 0.0901(1) Uiso 1.00
H39 H 0.901(2) 0.035(2) 0.515(2) 0.0814(1) Uiso 1.00
H40 H 0.908(2) 0.116(2) 0.425(1) 0.06558(9) Uiso 1.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N3 C7 125.6(2) . . . yes
O1 N3 C8 121.9(2) . . . yes
C7 N3 C8 112.0(2) . . . yes
O2 N4 C7 125.5(2) . . . yes
O2 N4 C9 121.5(2) . . . yes
C7 N4 C9 112.4(2) . . . yes
C14 N5 C16 108.4(2) . . . yes
C14 N5 H5 127(2) . . . no
C16 N5 H5 124(2) . . . no
C17 N6 C18 114.7(2) . . . yes
O21 N23 C27 125.8(2) . . . yes
O21 N23 C28 121.3(2) . . . yes
C27 N23 C28 112.3(2) . . . yes
O22 N24 C27 125.7(1) . . . yes
O22 N24 C29 121.7(2) . . . yes
C27 N24 C29 112.4(1) . . . yes
C34 N25 C36 108.3(2) . . . yes
C34 N25 H25 126(2) . . . no
C36 N25 H25 125(2) . . . no
C37 N26 C38 114.5(3) . . . yes
N3 C7 N4 108.8(2) . . . yes
N3 C7 C14 126.2(2) . . . yes
N4 C7 C14 125.0(2) . . . yes
N3 C8 C9 101.1(2) . . . yes
N3 C8 C10 109.8(2) . . . yes
N3 C8 C11 106.1(2) . . . yes
C9 C8 C10 114.8(2) . . . yes
C9 C8 C11 114.0(2) . . . yes
C10 C8 C11 110.3(2) . . . yes
N4 C9 C8 100.8(2) . . . yes
N4 C9 C12 105.6(2) . . . yes
N4 C9 C13 109.4(2) . . . yes
C8 C9 C12 114.2(2) . . . yes
C8 C9 C13 115.4(2) . . . yes
C12 C9 C13 110.5(2) . . . yes
C8 C10 H10A 105(2) . . . no
C8 C10 H10B 107(1) . . . no
C8 C10 H10C 110(1) . . . no
H10A C10 H10B 105(3) . . . no
H10A C10 H10C 122(2) . . . no
H10B C10 H10C 107(3) . . . no
C8 C11 H11A 109(2) . . . no
C8 C11 H11B 113(2) . . . no
C8 C11 H11C 108(2) . . . no
H11A C11 H11B 110(3) . . . no
H11A C11 H11C 105(3) . . . no
H11B C11 H11C 111(3) . . . no
C9 C12 H12A 110(2) . . . no
C9 C12 H12B 109(2) . . . no
C9 C12 H12C 104(2) . . . no
H12A C12 H12B 116(2) . . . no
H12A C12 H12C 107(3) . . . no
H12B C12 H12C 110(3) . . . no
C9 C13 H13A 109(1) . . . no
C9 C13 H13B 109(1) . . . no
C9 C13 H13C 109(1) . . . no
H13A C13 H13B 107(2) . . . no
H13A C13 H13C 109(2) . . . no
H13B C13 H13C 113(3) . . . no
N5 C14 C7 120.4(2) . . . yes
N5 C14 C15 110.1(2) . . . yes
C7 C14 C15 129.5(2) . . . yes
C14 C15 C17 106.0(2) . . . yes
C14 C15 H15 126(1) . . . no
C17 C15 H15 128(1) . . . no
N5 C16 C17 107.9(2) . . . yes
N5 C16 C20 131.2(2) . . . yes
C17 C16 C20 120.9(2) . . . yes
N6 C17 C15 129.2(2) . . . yes
N6 C17 C16 123.2(2) . . . yes
C15 C17 C16 107.6(2) . . . yes
N6 C18 C19 125.2(2) . . . yes
N6 C18 H18 115(1) . . . no
C19 C18 H18 119(2) . . . no
C18 C19 C20 120.7(2) . . . yes
C18 C19 H19 117(2) . . . no
C20 C19 H19 122(2) . . . no
C16 C20 C19 115.3(2) . . . yes
C16 C20 H20 123(2) . . . no
C19 C20 H20 122(2) . . . no
N23 C27 N24 108.8(2) . . . yes
N23 C27 C34 125.4(2) . . . yes
N24 C27 C34 125.8(2) . . . yes
N23 C28 C29 100.6(1) . . . yes
N23 C28 C30 109.8(3) . . . yes
N23 C28 C31 106.6(2) . . . yes
C29 C28 C30 114.7(2) . . . yes
C29 C28 C31 113.6(2) . . . yes
C30 C28 C31 110.7(2) . . . yes
N24 C29 C28 100.8(2) . . . yes
N24 C29 C32 106.0(2) . . . yes
N24 C29 C33 109.2(2) . . . yes
C28 C29 C32 113.9(2) . . . yes
C28 C29 C33 115.5(2) . . . yes
C32 C29 C33 110.5(2) . . . yes
C28 C30 H30A 111(2) . . . no
C28 C30 H30B 109(2) . . . no
C28 C30 H30C 110(2) . . . no
H30A C30 H30B 113(3) . . . no
H30A C30 H30C 110(4) . . . no
H30B C30 H30C 104(3) . . . no
C28 C31 H31A 106(2) . . . no
C28 C31 H31B 111(2) . . . no
C28 C31 H31C 110(3) . . . no
H31A C31 H31B 108(2) . . . no
H31A C31 H31C 108(3) . . . no
H31B C31 H31C 112(3) . . . no
C29 C32 H32A 112(1) . . . no
C29 C32 H32B 108(2) . . . no
C29 C32 H32C 107(2) . . . no
H32A C32 H32B 113(2) . . . no
H32A C32 H32C 110(3) . . . no
H32B C32 H32C 108(2) . . . no
C29 C33 H33A 105(3) . . . no
C29 C33 H33B 110(2) . . . no
C29 C33 H33C 111(2) . . . no
H33A C33 H33B 114(2) . . . no
H33A C33 H33C 107(2) . . . no
H33B C33 H33C 110(2) . . . no
N25 C34 C27 121.1(2) . . . yes
N25 C34 C35 109.8(2) . . . yes
C27 C34 C35 129.0(2) . . . yes
C34 C35 C37 106.5(2) . . . yes
C34 C35 H35 122(2) . . . no
C37 C35 H35 131(2) . . . no
N25 C36 C37 107.8(2) . . . yes
N25 C36 C40 131.1(2) . . . yes
C37 C36 C40 121.0(2) . . . yes
N26 C37 C35 129.4(3) . . . yes
N26 C37 C36 123.0(2) . . . yes
C35 C37 C36 107.6(2) . . . yes
N26 C38 C39 125.4(3) . . . yes
N26 C38 H38 114(2) . . . no
C39 C38 H38 121(2) . . . no
C38 C39 C40 120.7(2) . . . yes
C38 C39 H39 119(2) . . . no
C40 C39 H39 120(2) . . . no
C36 C40 C39 115.5(3) . . . yes
C36 C40 H40 124(1) . . . no
C39 C40 H40 121(1) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N3 1.277(3) . . yes
O2 N4 1.277(2) . . yes
O21 N23 1.272(3) . . yes
O22 N24 1.286(2) . . yes
N3 C7 1.346(3) . . yes
N3 C8 1.508(3) . . yes
N4 C7 1.345(3) . . yes
N4 C9 1.496(3) . . yes
N5 C14 1.380(3) . . yes
N5 C16 1.366(3) . . yes
N5 H5 0.88(3) . . no
N6 C17 1.357(3) . . yes
N6 C18 1.336(3) . . yes
N23 C27 1.346(2) . . yes
N23 C28 1.502(3) . . yes
N24 C27 1.340(3) . . yes
N24 C29 1.501(2) . . yes
N25 C34 1.380(2) . . yes
N25 C36 1.372(3) . . yes
N25 H25 0.86(3) . . no
N26 C37 1.364(4) . . yes
N26 C38 1.333(4) . . yes
C7 C14 1.439(3) . . yes
C8 C9 1.555(3) . . yes
C8 C10 1.517(3) . . yes
C8 C11 1.523(4) . . yes
C9 C12 1.520(4) . . yes
C9 C13 1.519(3) . . yes
C10 H10A 0.96(4) . . no
C10 H10B 0.98(3) . . no
C10 H10C 1.10(3) . . no
C11 H11A 1.00(5) . . no
C11 H11B 1.02(3) . . no
C11 H11C 0.95(4) . . no
C12 H12A 0.95(3) . . no
C12 H12B 1.09(4) . . no
C12 H12C 0.98(3) . . no
C13 H13A 1.01(4) . . no
C13 H13B 1.03(4) . . no
C13 H13C 1.10(4) . . no
C14 C15 1.378(3) . . yes
C15 C17 1.422(3) . . yes
C15 H15 0.97(3) . . no
C16 C17 1.408(3) . . yes
C16 C20 1.395(3) . . yes
C18 C19 1.395(4) . . yes
C18 H18 1.01(3) . . no
C19 C20 1.377(4) . . yes
C19 H19 0.95(3) . . no
C20 H20 0.98(3) . . no
C27 C34 1.441(3) . . yes
C28 C29 1.558(3) . . yes
C28 C30 1.524(3) . . yes
C28 C31 1.524(4) . . yes
C29 C32 1.526(3) . . yes
C29 C33 1.517(4) . . yes
C30 H30A 0.96(4) . . no
C30 H30B 0.97(4) . . no
C30 H30C 1.04(4) . . no
C31 H31A 1.00(4) . . no
C31 H31B 1.01(3) . . no
C31 H31C 0.90(4) . . no
C32 H32A 1.02(3) . . no
C32 H32B 0.98(3) . . no
C32 H32C 0.98(3) . . no
C33 H33A 0.98(3) . . no
C33 H33B 0.99(3) . . no
C33 H33C 1.00(3) . . no
C34 C35 1.375(4) . . yes
C35 C37 1.415(3) . . yes
C35 H35 0.97(3) . . no
C36 C37 1.406(4) . . yes
C36 C40 1.389(3) . . yes
C38 C39 1.389(6) . . yes
C38 H38 1.02(4) . . no
C39 C40 1.375(4) . . yes
C39 H39 0.98(3) . . no
C40 H40 0.98(3) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C10 3.513(3) . 2_755 ?
O1 C32 3.534(4) . 5_545 ?
O1 N3 3.579(3) . 2_755 ?
O1 C12 3.589(3) . 2_755 ?
O21 C19 3.417(4) . 5_445 ?
O22 N6 3.197(2) . 2_755 ?
O22 C18 3.520(2) . 2_755 ?
N5 C17 3.557(2) . 2_755 ?
N6 N25 3.016(3) . 2_755 ?
N6 C40 3.484(4) . 2_755 ?
N6 C36 3.566(3) . 2_755 ?
C10 C10 3.532(5) . 2_755 ?
C10 C35 3.586(4) . 6_645 ?
C11 C11 3.568(5) . 7_645 ?
C11 C39 3.577(5) . 4_554 ?
C12 C32 3.555(4) . 6_645 ?
C14 C15 3.580(3) . 2_755 ?
C16 C17 3.528(3) . 2_755 ?
C16 C16 3.550(3) . 2_755 ?
C18 C20 3.547(4) . 2_755 ?
C19 C20 3.445(3) . 2_755 ?
C19 C19 3.506(5) . 2_755 ?
C32 C38 3.577(5) . 6_655 ?
C33 C33 3.555(7) . 7_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O22 0.88(3) 2.23(3) 3.015(3) 148(2) 1_555
N25 H25 N6 0.86(3) 2.25(3) 3.016(3) 148(2) 2_755
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N3 C7 N4 176.8(2) . . . . yes
O1 N3 C7 C14 -3.2(3) . . . . yes
O1 N3 C8 C9 171.1(2) . . . . yes
O1 N3 C8 C10 49.4(3) . . . . yes
O1 N3 C8 C11 -69.8(2) . . . . yes
O2 N4 C7 N3 -178.7(2) . . . . yes
O2 N4 C7 C14 1.3(3) . . . . yes
O2 N4 C9 C8 168.6(2) . . . . yes
O2 N4 C9 C12 -72.3(2) . . . . yes
O2 N4 C9 C13 46.6(3) . . . . yes
O21 N23 C27 N24 179.5(2) . . . . yes
O21 N23 C27 C34 -1.4(4) . . . . yes
O21 N23 C28 C29 169.0(2) . . . . yes
O21 N23 C28 C30 47.8(3) . . . . yes
O21 N23 C28 C31 -72.2(3) . . . . yes
O22 N24 C27 N23 -177.2(2) . . . . yes
O22 N24 C27 C34 3.8(3) . . . . yes
O22 N24 C29 C28 165.4(2) . . . . yes
O22 N24 C29 C32 -75.6(3) . . . . yes
O22 N24 C29 C33 43.4(3) . . . . yes
N3 C7 N4 C9 10.2(2) . . . . yes
N3 C7 C14 N5 -177.8(2) . . . . yes
N3 C7 C14 C15 0.2(3) . . . . yes
N3 C8 C9 N4 20.2(2) . . . . yes
N3 C8 C9 C12 -92.4(2) . . . . yes
N3 C8 C9 C13 138.0(2) . . . . yes
N3 C8 C10 H10A -73(2) . . . . no
N3 C8 C10 H10B 175(2) . . . . no
N3 C8 C10 H10C 59(2) . . . . no
N3 C8 C11 H11A 60(2) . . . . no
N3 C8 C11 H11B -62(2) . . . . no
N3 C8 C11 H11C 174(2) . . . . no
N4 C7 N3 C8 5.0(2) . . . . yes
N4 C7 C14 N5 2.2(3) . . . . yes
N4 C7 C14 C15 -179.8(2) . . . . yes
N4 C9 C8 C10 138.3(2) . . . . yes
N4 C9 C8 C11 -93.1(2) . . . . yes
N4 C9 C12 H12A -57(2) . . . . no
N4 C9 C12 H12B 175(2) . . . . no
N4 C9 C12 H12C 58(2) . . . . no
N4 C9 C13 H13A 56(2) . . . . no
N4 C9 C13 H13B -62(2) . . . . no
N4 C9 C13 H13C 175(2) . . . . no
N5 C14 C15 C17 1.0(2) . . . . yes
N5 C14 C15 H15 -178(2) . . . . no
N5 C16 C17 N6 -178.9(2) . . . . yes
N5 C16 C17 C15 0.1(2) . . . . yes
N5 C16 C20 C19 -179.9(2) . . . . yes
N5 C16 C20 H20 2(2) . . . . no
N6 C17 C15 C14 178.2(2) . . . . yes
N6 C17 C15 H15 -3(2) . . . . no
N6 C17 C16 C20 2.3(3) . . . . yes
N6 C18 C19 C20 1.7(4) . . . . yes
N6 C18 C19 H19 -179(2) . . . . no
N23 C27 N24 C29 7.4(3) . . . . yes
N23 C27 C34 N25 179.9(2) . . . . yes
N23 C27 C34 C35 -4.3(4) . . . . yes
N23 C28 C29 N24 21.1(2) . . . . yes
N23 C28 C29 C32 -91.9(2) . . . . yes
N23 C28 C29 C33 138.6(2) . . . . yes
N23 C28 C30 H30A -62(3) . . . . no
N23 C28 C30 H30B 173(2) . . . . no
N23 C28 C30 H30C 59(2) . . . . no
N23 C28 C31 H31A 56(2) . . . . no
N23 C28 C31 H31B -62(2) . . . . no
N23 C28 C31 H31C 173(3) . . . . no
N24 C27 N23 C28 8.6(3) . . . . yes
N24 C27 C34 N25 -1.2(4) . . . . yes
N24 C27 C34 C35 174.6(2) . . . . yes
N24 C29 C28 C30 138.9(3) . . . . yes
N24 C29 C28 C31 -92.4(2) . . . . yes
N24 C29 C32 H32A -63(1) . . . . no
N24 C29 C32 H32B 172(2) . . . . no
N24 C29 C32 H32C 57(2) . . . . no
N24 C29 C33 H33A 176(2) . . . . no
N24 C29 C33 H33B 54(1) . . . . no
N24 C29 C33 H33C -68(2) . . . . no
N25 C34 C35 C37 1.0(3) . . . . yes
N25 C34 C35 H35 176(2) . . . . no
N25 C36 C37 N26 -177.2(2) . . . . yes
N25 C36 C37 C35 1.0(3) . . . . yes
N25 C36 C40 C39 177.8(3) . . . . yes
N25 C36 C40 H40 -5(2) . . . . no
N26 C37 C35 C34 176.8(3) . . . . yes
N26 C37 C35 H35 2(2) . . . . no
N26 C37 C36 C40 1.9(4) . . . . yes
N26 C38 C39 C40 1.2(6) . . . . yes
N26 C38 C39 H39 -178(2) . . . . no
C7 N3 C8 C9 -16.8(2) . . . . yes
C7 N3 C8 C10 -138.4(2) . . . . yes
C7 N3 C8 C11 102.4(2) . . . . yes
C7 N4 C9 C8 -20.0(2) . . . . yes
C7 N4 C9 C12 99.2(2) . . . . yes
C7 N4 C9 C13 -141.9(2) . . . . yes
C7 C14 N5 C16 177.4(2) . . . . yes
C7 C14 N5 H5 2(2) . . . . no
C7 C14 C15 C17 -177.1(2) . . . . yes
C7 C14 C15 H15 4(2) . . . . no
C8 N3 C7 C14 -175.0(2) . . . . yes
C8 C9 C12 H12A 53(2) . . . . no
C8 C9 C12 H12B -75(2) . . . . no
C8 C9 C12 H12C 168(2) . . . . no
C8 C9 C13 H13A -57(2) . . . . no
C8 C9 C13 H13B -174(2) . . . . no
C8 C9 C13 H13C 62(2) . . . . no
C9 N4 C7 C14 -169.8(2) . . . . yes
C9 C8 C10 H10A 174(2) . . . . no
C9 C8 C10 H10B 62(2) . . . . no
C9 C8 C10 H10C -54(2) . . . . no
C9 C8 C11 H11A 170(2) . . . . no
C9 C8 C11 H11B 48(2) . . . . no
C9 C8 C11 H11C -76(2) . . . . no
C10 C8 C9 C12 25.6(3) . . . . yes
C10 C8 C9 C13 -104.0(2) . . . . yes
C10 C8 C11 H11A -59(2) . . . . no
C10 C8 C11 H11B 179(2) . . . . no
C10 C8 C11 H11C 55(2) . . . . no
C11 C8 C9 C12 154.2(2) . . . . yes
C11 C8 C9 C13 24.6(3) . . . . yes
C11 C8 C10 H10A 43(2) . . . . no
C11 C8 C10 H10B -68(2) . . . . no
C11 C8 C10 H10C 176(2) . . . . no
C12 C9 C13 H13A 171(2) . . . . no
C12 C9 C13 H13B 54(2) . . . . no
C12 C9 C13 H13C -69(2) . . . . no
C13 C9 C12 H12A -175(2) . . . . no
C13 C9 C12 H12B 57(2) . . . . no
C13 C9 C12 H12C -60(2) . . . . no
C14 N5 C16 C17 0.5(2) . . . . yes
C14 N5 C16 C20 179.2(2) . . . . yes
C14 C15 C17 C16 -0.7(2) . . . . yes
C15 C14 N5 C16 -1.0(2) . . . . yes
C15 C14 N5 H5 -176(2) . . . . no
C15 C17 N6 C18 -179.9(2) . . . . yes
C15 C17 C16 C20 -178.7(2) . . . . yes
C16 C17 N6 C18 -1.1(3) . . . . yes
C16 C17 C15 H15 178(2) . . . . no
C16 C20 C19 C18 -0.5(3) . . . . yes
C16 C20 C19 H19 180(0) . . . . no
C17 N6 C18 C19 -0.9(3) . . . . yes
C17 N6 C18 H18 173(2) . . . . no
C17 C16 N5 H5 176(2) . . . . no
C17 C16 C20 C19 -1.4(3) . . . . yes
C17 C16 C20 H20 -180(2) . . . . no
C18 C19 C20 H20 178(2) . . . . no
C20 C16 N5 H5 -6(2) . . . . no
C20 C19 C18 H18 -172(2) . . . . no
C27 N23 C28 C29 -19.6(2) . . . . yes
C27 N23 C28 C30 -140.9(2) . . . . yes
C27 N23 C28 C31 99.1(2) . . . . yes
C27 N24 C29 C28 -18.9(2) . . . . yes
C27 N24 C29 C32 100.0(2) . . . . yes
C27 N24 C29 C33 -140.9(2) . . . . yes
C27 C34 N25 C36 176.1(2) . . . . yes
C27 C34 N25 H25 -5(3) . . . . no
C27 C34 C35 C37 -175.2(2) . . . . yes
C27 C34 C35 H35 0(2) . . . . no
C28 N23 C27 C34 -172.3(2) . . . . yes
C28 C29 C32 H32A 47(1) . . . . no
C28 C29 C32 H32B -78(2) . . . . no
C28 C29 C32 H32C 167(2) . . . . no
C28 C29 C33 H33A 64(2) . . . . no
C28 C29 C33 H33B -59(1) . . . . no
C28 C29 C33 H33C 179(2) . . . . no
C29 N24 C27 C34 -171.7(2) . . . . yes
C29 C28 C30 H30A -175(3) . . . . no
C29 C28 C30 H30B 61(2) . . . . no
C29 C28 C30 H30C -53(2) . . . . no
C29 C28 C31 H31A 166(2) . . . . no
C29 C28 C31 H31B 48(2) . . . . no
C29 C28 C31 H31C -77(3) . . . . no
C30 C28 C29 C32 25.8(3) . . . . yes
C30 C28 C29 C33 -103.6(3) . . . . yes
C30 C28 C31 H31A -64(2) . . . . no
C30 C28 C31 H31B 179(2) . . . . no
C30 C28 C31 H31C 53(3) . . . . no
C31 C28 C29 C32 154.6(2) . . . . yes
C31 C28 C29 C33 25.1(2) . . . . yes
C31 C28 C30 H30A 55(3) . . . . no
C31 C28 C30 H30B -70(2) . . . . no
C31 C28 C30 H30C 177(2) . . . . no
C32 C29 C33 H33A -67(2) . . . . no
C32 C29 C33 H33B 170(1) . . . . no
C32 C29 C33 H33C 48(2) . . . . no
C33 C29 C32 H32A 179(1) . . . . no
C33 C29 C32 H32B 54(2) . . . . no
C33 C29 C32 H32C -62(2) . . . . no
C34 N25 C36 C37 -0.4(3) . . . . yes
C34 N25 C36 C40 -179.3(3) . . . . yes
C34 C35 C37 C36 -1.2(3) . . . . yes
C35 C34 N25 C36 -0.4(3) . . . . yes
C35 C34 N25 H25 179(3) . . . . no
C35 C37 N26 C38 -178.8(3) . . . . yes
C35 C37 C36 C40 -179.9(2) . . . . yes
C36 C37 N26 C38 -1.0(4) . . . . yes
C36 C37 C35 H35 -176(2) . . . . no
C36 C40 C39 C38 -0.4(5) . . . . yes
C36 C40 C39 H39 179(2) . . . . no
C37 N26 C38 C39 -0.5(5) . . . . yes
C37 N26 C38 H38 177(2) . . . . no
C37 C36 N25 H25 -179(2) . . . . no
C37 C36 C40 C39 -1.1(4) . . . . yes
C37 C36 C40 H40 176(2) . . . . no
C38 C39 C40 H40 -178(2) . . . . no
C40 C36 N25 H25 2(3) . . . . no
C40 C39 C38 H38 -176(2) . . . . no
H18 C18 C19 H19 8(2) . . . . no
H19 C19 C20 H20 -2(3) . . . . no
H38 C38 C39 H39 5(3) . . . . no
H39 C39 C40 H40 1(3) . . . . no
