# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Daisuke Shiomi'
_publ_contact_author_email       SHIOMI@SCI.OSAKA-CU.AC.JP

_publ_section_title              
;
Crystal structure and magnetism of
diaminotriazine-substituted nitronyl nitroxide: A novel building
block with multiple hydrogen bond functionality for organic magnets
;
loop_
_publ_author_name
'Daisuke Shiomi'
'Masatoshi Kozaki'
'Keiji Okada'
'Kazunobu Sato'
'Shuichi Suzuki'
'Takeji Takui'
'Hiroyuki Tanaka'

# Attachment 'tanaka_090516_cif.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 724072'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C16 H20 N7 O2 '
_chemical_formula_moiety         'C16 H20 N7 O2 '
_chemical_formula_weight         342.38
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,1/2-Y,+Z
5 -X,-Y,-Z
6 1/2+X,-Y,1/2-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,1/2+Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   16.448(3)
_cell_length_b                   13.055(3)
_cell_length_c                   15.329(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3291.4(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8353
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    253.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448.00
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.990

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            30367
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3743
_reflns_number_gt                2139
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2123
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3743
_refine_ls_number_parameters     246
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0030Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_shift/su_max          0.0299
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 0.40396(16) 0.15903(18) 0.18742(18) 0.0540(7) Uani 1.00 1 d . . .
O(2) O 0.48594(14) -0.16868(16) 0.25361(15) 0.0393(6) Uani 1.00 1 d . . .
N(1) N 0.41453(17) 0.07605(19) 0.22965(18) 0.0380(7) Uani 1.00 1 d . . .
N(2) N 0.45213(14) -0.07913(18) 0.25837(16) 0.0281(6) Uani 1.00 1 d . . .
N(3) N 0.74925(16) 0.11215(19) -0.07055(15) 0.0308(6) Uani 1.00 1 d . . .
N(4) N 0.85873(16) 0.0266(2) -0.14324(17) 0.0359(7) Uani 1.00 1 d . . .
N(5) N 0.75635(17) -0.0693(2) -0.06765(17) 0.0364(7) Uani 1.00 1 d . . .
N(6) N 0.85030(17) 0.2026(2) -0.13755(18) 0.0408(8) Uani 1.00 1 d . . .
N(7) N 0.85804(19) -0.1494(2) -0.1424(2) 0.0509(9) Uani 1.00 1 d . . .
C(1) C 0.46472(18) -0.0007(2) 0.20501(19) 0.0279(7) Uani 1.00 1 d . . .
C(2) C 0.3783(2) 0.0600(2) 0.3178(2) 0.0349(8) Uani 1.00 1 d . . .
C(3) C 0.39089(18) -0.0569(2) 0.32905(19) 0.0290(7) Uani 1.00 1 d . . .
C(4) C 0.2896(2) 0.0952(3) 0.3156(3) 0.0665(13) Uani 1.00 1 d . . .
C(5) C 0.4266(3) 0.1253(2) 0.3805(2) 0.0626(13) Uani 1.00 1 d . . .
C(6) C 0.3167(2) -0.1225(3) 0.3090(2) 0.0550(11) Uani 1.00 1 d . . .
C(7) C 0.4275(2) -0.0885(2) 0.4154(2) 0.0498(10) Uani 1.00 1 d . . .
C(8) C 0.52528(19) 0.0058(2) 0.13569(19) 0.0291(7) Uani 1.00 1 d . . .
C(9) C 0.56295(19) 0.0982(2) 0.11738(19) 0.0315(8) Uani 1.00 1 d . . .
C(10) C 0.62548(18) 0.1035(2) 0.05630(19) 0.0294(7) Uani 1.00 1 d . . .
C(11) C 0.65028(17) 0.0158(2) 0.01275(18) 0.0269(7) Uani 1.00 1 d . . .
C(12) C 0.61057(19) -0.0765(2) 0.0286(2) 0.0333(8) Uani 1.00 1 d . . .
C(13) C 0.54855(19) -0.0822(2) 0.08900(19) 0.0328(8) Uani 1.00 1 d . . .
C(14) C 0.72275(17) 0.0195(2) -0.04660(19) 0.0282(7) Uani 1.00 1 d . . .
C(15) C 0.81912(18) 0.1107(2) -0.11711(19) 0.0304(7) Uani 1.00 1 d . . .
C(16) C 0.8242(2) -0.0616(2) -0.1180(2) 0.0352(8) Uani 1.00 1 d . . .
H(1) H 0.8993 0.2069 -0.1701 0.049 Uiso 1.00 1 c R . .
H(2) H 0.9055 -0.1488 -0.1777 0.061 Uiso 1.00 1 c R . .
H(3) H 0.8233 0.2634 -0.1196 0.049 Uiso 1.00 1 c R . .
H(4) H 0.8349 -0.2128 -0.1247 0.061 Uiso 1.00 1 c R . .
H(5) H 0.6511 0.1672 0.0444 0.035 Uiso 1.00 1 c R . .
H(6) H 0.5462 0.1586 0.1469 0.038 Uiso 1.00 1 c R . .
H(7) H 0.5216 -0.1455 0.0989 0.039 Uiso 1.00 1 c R . .
H(8) H 0.6264 -0.1362 -0.0025 0.040 Uiso 1.00 1 c R . .
H(9) H 0.2683 0.0854 0.2586 0.080 Uiso 1.00 1 c R . .
H(10) H 0.2865 0.1657 0.3307 0.080 Uiso 1.00 1 c R . .
H(11) H 0.2589 0.0561 0.3562 0.080 Uiso 1.00 1 c R . .
H(12) H 0.4469 0.1838 0.3508 0.075 Uiso 1.00 1 c R . .
H(13) H 0.3926 0.1465 0.4272 0.075 Uiso 1.00 1 c R . .
H(14) H 0.4708 0.0865 0.4029 0.075 Uiso 1.00 1 c R . .
H(15) H 0.2806 -0.0851 0.2726 0.066 Uiso 1.00 1 c R . .
H(16) H 0.2899 -0.1398 0.3619 0.066 Uiso 1.00 1 c R . .
H(17) H 0.3333 -0.1833 0.2801 0.066 Uiso 1.00 1 c R . .
H(18) H 0.4849 -0.0808 0.4129 0.060 Uiso 1.00 1 c R . .
H(19) H 0.4063 -0.0463 0.4605 0.060 Uiso 1.00 1 c R . .
H(20) H 0.4145 -0.1581 0.4272 0.060 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O(1) N(1) 1.274(3) yes . .
O(2) N(2) 1.297(3) yes . .
N(1) C(1) 1.352(3) yes . .
N(1) C(2) 1.492(4) yes . .
N(2) C(1) 1.326(3) yes . .
N(2) C(3) 1.508(3) yes . .
N(3) C(14) 1.338(3) yes . .
N(3) C(15) 1.353(3) yes . .
N(4) C(15) 1.338(4) yes . .
N(4) C(16) 1.341(4) yes . .
N(5) C(14) 1.324(3) yes . .
N(5) C(16) 1.360(4) yes . .
N(6) C(15) 1.342(4) yes . .
N(7) C(16) 1.329(4) yes . .
C(1) C(8) 1.459(4) yes . .
C(2) C(3) 1.549(4) yes . .
C(2) C(4) 1.529(5) yes . .
C(2) C(5) 1.510(5) yes . .
C(3) C(6) 1.521(4) yes . .
C(3) C(7) 1.512(4) yes . .
C(8) C(9) 1.385(4) yes . .
C(8) C(13) 1.407(4) yes . .
C(9) C(10) 1.392(4) yes . .
C(10) C(11) 1.386(4) yes . .
C(11) C(12) 1.392(4) yes . .
C(11) C(14) 1.500(3) yes . .
C(12) C(13) 1.380(4) yes . .
N(6) H(1) 0.950 no . .
N(6) H(3) 0.950 no . .
N(7) H(2) 0.950 no . .
N(7) H(4) 0.950 no . .
C(4) H(9) 0.950 no . .
C(4) H(10) 0.950 no . .
C(4) H(11) 0.950 no . .
C(5) H(12) 0.950 no . .
C(5) H(13) 0.950 no . .
C(5) H(14) 0.950 no . .
C(6) H(15) 0.950 no . .
C(6) H(16) 0.950 no . .
C(6) H(17) 0.950 no . .
C(7) H(18) 0.950 no . .
C(7) H(19) 0.950 no . .
C(7) H(20) 0.950 no . .
C(9) H(6) 0.950 no . .
C(10) H(5) 0.950 no . .
C(12) H(8) 0.950 no . .
C(13) H(7) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(1) N(1) C(1) 124.9(2) yes . . .
O(1) N(1) C(2) 121.7(2) yes . . .
C(1) N(1) C(2) 113.1(2) yes . . .
O(2) N(2) C(1) 126.4(2) yes . . .
O(2) N(2) C(3) 120.0(2) yes . . .
C(1) N(2) C(3) 113.5(2) yes . . .
C(14) N(3) C(15) 114.1(2) yes . . .
C(15) N(4) C(16) 114.3(2) yes . . .
C(14) N(5) C(16) 114.5(2) yes . . .
N(1) C(1) N(2) 107.7(2) yes . . .
N(1) C(1) C(8) 125.2(2) yes . . .
N(2) C(1) C(8) 126.9(2) yes . . .
N(1) C(2) C(3) 100.7(2) yes . . .
N(1) C(2) C(4) 108.6(2) yes . . .
N(1) C(2) C(5) 106.7(2) yes . . .
C(3) C(2) C(4) 115.2(2) yes . . .
C(3) C(2) C(5) 114.5(2) yes . . .
C(4) C(2) C(5) 110.2(3) yes . . .
N(2) C(3) C(2) 101.5(2) yes . . .
N(2) C(3) C(6) 106.4(2) yes . . .
N(2) C(3) C(7) 108.1(2) yes . . .
C(2) C(3) C(6) 115.1(2) yes . . .
C(2) C(3) C(7) 114.8(2) yes . . .
C(6) C(3) C(7) 110.0(2) yes . . .
C(1) C(8) C(9) 120.2(2) yes . . .
C(1) C(8) C(13) 120.6(2) yes . . .
C(9) C(8) C(13) 119.1(2) yes . . .
C(8) C(9) C(10) 120.6(2) yes . . .
C(9) C(10) C(11) 120.0(2) yes . . .
C(10) C(11) C(12) 119.5(2) yes . . .
C(10) C(11) C(14) 120.0(2) yes . . .
C(12) C(11) C(14) 120.4(2) yes . . .
C(11) C(12) C(13) 120.7(2) yes . . .
C(8) C(13) C(12) 119.9(2) yes . . .
N(3) C(14) N(5) 126.1(2) yes . . .
N(3) C(14) C(11) 117.0(2) yes . . .
N(5) C(14) C(11) 116.8(2) yes . . .
N(3) C(15) N(4) 125.7(2) yes . . .
N(3) C(15) N(6) 115.8(2) yes . . .
N(4) C(15) N(6) 118.5(2) yes . . .
N(4) C(16) N(5) 125.2(2) yes . . .
N(4) C(16) N(7) 118.8(2) yes . . .
N(5) C(16) N(7) 116.0(2) yes . . .
C(15) N(6) H(1) 119.9 no . . .
C(15) N(6) H(3) 120.1 no . . .
H(1) N(6) H(3) 120.0 no . . .
C(16) N(7) H(2) 119.8 no . . .
C(16) N(7) H(4) 120.2 no . . .
H(2) N(7) H(4) 120.0 no . . .
C(2) C(4) H(9) 109.4 no . . .
C(2) C(4) H(10) 109.7 no . . .
C(2) C(4) H(11) 109.3 no . . .
H(9) C(4) H(10) 109.5 no . . .
H(9) C(4) H(11) 109.5 no . . .
H(10) C(4) H(11) 109.5 no . . .
C(2) C(5) H(12) 109.5 no . . .
C(2) C(5) H(13) 109.5 no . . .
C(2) C(5) H(14) 109.4 no . . .
H(12) C(5) H(13) 109.5 no . . .
H(12) C(5) H(14) 109.5 no . . .
H(13) C(5) H(14) 109.5 no . . .
C(3) C(6) H(15) 109.3 no . . .
C(3) C(6) H(16) 109.6 no . . .
C(3) C(6) H(17) 109.5 no . . .
H(15) C(6) H(16) 109.5 no . . .
H(15) C(6) H(17) 109.5 no . . .
H(16) C(6) H(17) 109.5 no . . .
C(3) C(7) H(18) 109.3 no . . .
C(3) C(7) H(19) 109.4 no . . .
C(3) C(7) H(20) 109.7 no . . .
H(18) C(7) H(19) 109.5 no . . .
H(18) C(7) H(20) 109.5 no . . .
H(19) C(7) H(20) 109.5 no . . .
C(8) C(9) H(6) 119.8 no . . .
C(10) C(9) H(6) 119.6 no . . .
C(9) C(10) H(5) 119.9 no . . .
C(11) C(10) H(5) 120.0 no . . .
C(11) C(12) H(8) 119.6 no . . .
C(13) C(12) H(8) 119.7 no . . .
C(8) C(13) H(7) 120.1 no . . .
C(12) C(13) H(7) 120.0 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(1) N(1) C(1) N(2) -172.1(2) ? . . . .
O(1) N(1) C(1) C(8) 11.6(4) ? . . . .
O(1) N(1) C(2) C(3) 167.0(2) ? . . . .
O(1) N(1) C(2) C(4) 45.6(3) ? . . . .
O(1) N(1) C(2) C(5) -73.2(3) ? . . . .
C(1) N(1) C(2) C(3) -19.2(3) ? . . . .
C(1) N(1) C(2) C(4) -140.6(2) ? . . . .
C(1) N(1) C(2) C(5) 100.6(3) ? . . . .
C(2) N(1) C(1) N(2) 14.3(3) ? . . . .
C(2) N(1) C(1) C(8) -161.9(2) ? . . . .
O(2) N(2) C(1) N(1) 176.7(2) ? . . . .
O(2) N(2) C(1) C(8) -7.2(4) ? . . . .
O(2) N(2) C(3) C(2) 171.6(2) ? . . . .
O(2) N(2) C(3) C(6) -67.6(3) ? . . . .
O(2) N(2) C(3) C(7) 50.5(3) ? . . . .
C(1) N(2) C(3) C(2) -9.3(3) ? . . . .
C(1) N(2) C(3) C(6) 111.5(2) ? . . . .
C(1) N(2) C(3) C(7) -130.4(2) ? . . . .
C(3) N(2) C(1) N(1) -2.4(3) ? . . . .
C(3) N(2) C(1) C(8) 173.7(2) ? . . . .
C(14) N(3) C(15) N(4) 3.7(4) ? . . . .
C(14) N(3) C(15) N(6) -175.9(2) ? . . . .
C(15) N(3) C(14) N(5) -3.2(4) ? . . . .
C(15) N(3) C(14) C(11) 174.0(2) ? . . . .
C(15) N(4) C(16) N(5) -2.2(4) ? . . . .
C(15) N(4) C(16) N(7) 178.5(2) ? . . . .
C(16) N(4) C(15) N(3) -1.2(4) ? . . . .
C(16) N(4) C(15) N(6) 178.4(2) ? . . . .
C(14) N(5) C(16) N(4) 2.6(4) ? . . . .
C(14) N(5) C(16) N(7) -178.1(2) ? . . . .
C(16) N(5) C(14) N(3) 0.3(4) ? . . . .
C(16) N(5) C(14) C(11) -176.9(2) ? . . . .
N(1) C(1) C(8) C(9) 30.7(4) ? . . . .
N(1) C(1) C(8) C(13) -151.9(3) ? . . . .
N(2) C(1) C(8) C(9) -144.8(3) ? . . . .
N(2) C(1) C(8) C(13) 32.6(4) ? . . . .
N(1) C(2) C(3) N(2) 15.5(2) ? . . . .
N(1) C(2) C(3) C(6) -98.9(3) ? . . . .
N(1) C(2) C(3) C(7) 131.8(2) ? . . . .
C(4) C(2) C(3) N(2) 132.1(2) ? . . . .
C(4) C(2) C(3) C(6) 17.7(4) ? . . . .
C(4) C(2) C(3) C(7) -111.6(3) ? . . . .
C(5) C(2) C(3) N(2) -98.5(3) ? . . . .
C(5) C(2) C(3) C(6) 147.1(3) ? . . . .
C(5) C(2) C(3) C(7) 17.8(4) ? . . . .
C(1) C(8) C(9) C(10) 174.7(2) ? . . . .
C(1) C(8) C(13) C(12) -174.7(2) ? . . . .
C(9) C(8) C(13) C(12) 2.7(4) ? . . . .
C(13) C(8) C(9) C(10) -2.8(4) ? . . . .
C(8) C(9) C(10) C(11) 0.4(4) ? . . . .
C(9) C(10) C(11) C(12) 2.0(4) ? . . . .
C(9) C(10) C(11) C(14) -174.2(2) ? . . . .
C(10) C(11) C(12) C(13) -2.0(4) ? . . . .
C(10) C(11) C(14) N(3) -15.0(3) ? . . . .
C(10) C(11) C(14) N(5) 162.5(2) ? . . . .
C(12) C(11) C(14) N(3) 168.9(2) ? . . . .
C(12) C(11) C(14) N(5) -13.6(4) ? . . . .
C(14) C(11) C(12) C(13) 174.1(2) ? . . . .
C(11) C(12) C(13) C(8) -0.4(4) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) O(2) 3.026(3) ? . 7_655
O(1) N(5) 3.420(3) ? . 5_655
O(1) N(7) 2.702(3) ? . 8_455
O(1) C(12) 3.490(4) ? . 5_655
O(2) O(1) 3.026(3) ? . 7_645
O(2) N(6) 3.311(3) ? . 8_445
O(2) N(7) 3.031(3) ? . 2_655
N(2) N(7) 3.592(3) ? . 2_655
N(3) N(3) 3.599(3) ? . 4_655
N(3) N(6) 3.095(3) ? . 4_655
N(5) O(1) 3.420(3) ? . 5_655
N(6) O(2) 3.311(3) ? . 8_555
N(6) N(3) 3.095(3) ? . 4_655
N(6) N(6) 3.523(3) ? . 4_655
N(6) C(6) 3.525(4) ? . 8_555
N(7) O(1) 2.702(3) ? . 8_545
N(7) O(2) 3.031(3) ? . 2_654
N(7) N(2) 3.592(3) ? . 2_654
C(4) C(16) 3.588(5) ? . 5_655
C(6) N(6) 3.525(4) ? . 8_445
C(7) C(15) 3.580(4) ? . 6_455
C(8) C(12) 3.491(4) ? . 5_655
C(12) O(1) 3.490(4) ? . 5_655
C(12) C(8) 3.491(4) ? . 5_655
C(15) C(7) 3.580(4) ? . 6_555
C(16) C(4) 3.588(5) ? . 5_655
O(1) H(2) 2.513 ? . 8_455
O(1) H(4) 2.240 ? . 8_455
O(1) H(8) 2.894 ? . 5_655
O(2) H(1) 2.511 ? . 8_445
O(2) H(2) 2.089 ? . 2_655
O(2) H(3) 3.487 ? . 8_445
O(2) H(4) 3.535 ? . 2_655
O(2) H(6) 2.773 ? . 7_645
O(2) H(12) 2.737 ? . 7_645
N(1) H(4) 3.450 ? . 8_455
N(2) H(1) 3.223 ? . 8_445
N(2) H(2) 2.696 ? . 2_655
N(3) H(3) 2.151 ? . 4_655
N(3) H(15) 3.156 ? . 5_655
N(3) H(16) 3.287 ? . 6_555
N(3) H(19) 3.202 ? . 6_555
N(3) H(20) 3.546 ? . 6_555
N(4) H(9) 3.104 ? . 5_655
N(4) H(14) 2.995 ? . 2_654
N(4) H(15) 3.126 ? . 5_655
N(4) H(18) 3.053 ? . 2_654
N(4) H(19) 2.920 ? . 6_555
N(5) H(4) 3.333 ? . 4_645
N(5) H(9) 2.963 ? . 5_655
N(5) H(11) 3.246 ? . 6_555
N(5) H(13) 3.267 ? . 6_555
N(5) H(19) 3.325 ? . 6_555
N(6) H(3) 2.903 ? . 4_655
N(6) H(5) 3.267 ? . 4_655
N(6) H(7) 3.495 ? . 8_555
N(6) H(12) 3.350 ? . 2_654
N(6) H(14) 3.367 ? . 2_654
N(6) H(15) 3.358 ? . 5_655
N(6) H(17) 2.658 ? . 8_555
N(6) H(19) 3.518 ? . 6_555
N(6) H(20) 3.443 ? . 6_555
N(7) H(8) 3.535 ? . 4_645
N(7) H(9) 2.862 ? . 5_655
N(7) H(13) 3.348 ? . 6_555
N(7) H(18) 2.863 ? . 2_654
C(1) H(2) 3.395 ? . 2_655
C(3) H(2) 3.558 ? . 2_655
C(4) H(10) 3.372 ? . 4_555
C(5) H(1) 3.152 ? . 2_655
C(5) H(7) 3.127 ? . 7_655
C(5) H(18) 3.534 ? . 5_656
C(6) H(1) 3.368 ? . 8_445
C(6) H(3) 3.266 ? . 8_445
C(6) H(5) 3.579 ? . 6_455
C(6) H(5) 3.587 ? . 7_645
C(6) H(17) 3.566 ? . 4_545
C(7) H(2) 3.193 ? . 2_655
C(7) H(5) 3.496 ? . 7_645
C(7) H(6) 3.464 ? . 7_645
C(7) H(14) 3.249 ? . 5_656
C(9) H(20) 3.275 ? . 7_655
C(10) H(3) 3.316 ? . 4_655
C(10) H(7) 3.438 ? . 5_655
C(10) H(11) 3.310 ? . 6_555
C(10) H(16) 3.018 ? . 6_555
C(10) H(20) 3.192 ? . 7_655
C(11) H(3) 3.551 ? . 4_655
C(11) H(11) 2.848 ? . 6_555
C(11) H(16) 3.404 ? . 6_555
C(12) H(11) 3.024 ? . 6_555
C(13) H(11) 3.577 ? . 6_555
C(13) H(12) 3.192 ? . 7_645
C(14) H(3) 3.140 ? . 4_655
C(14) H(9) 3.530 ? . 5_655
C(14) H(11) 3.138 ? . 6_555
C(14) H(15) 3.569 ? . 5_655
C(14) H(16) 3.421 ? . 6_555
C(14) H(19) 3.313 ? . 6_555
C(15) H(3) 2.862 ? . 4_655
C(15) H(14) 3.483 ? . 2_654
C(15) H(15) 2.913 ? . 5_655
C(15) H(19) 2.920 ? . 6_555
C(15) H(20) 3.364 ? . 6_555
C(16) H(9) 2.657 ? . 5_655
C(16) H(13) 3.324 ? . 6_555
C(16) H(15) 3.501 ? . 5_655
C(16) H(18) 3.186 ? . 2_654
C(16) H(19) 3.104 ? . 6_555
H(1) O(2) 2.511 ? . 8_555
H(1) N(2) 3.223 ? . 8_555
H(1) C(5) 3.152 ? . 2_654
H(1) C(6) 3.368 ? . 8_555
H(1) H(6) 3.011 ? . 2_654
H(1) H(7) 2.991 ? . 8_555
H(1) H(12) 2.568 ? . 2_654
H(1) H(14) 2.878 ? . 2_654
H(1) H(17) 2.465 ? . 8_555
H(2) O(1) 2.513 ? . 8_545
H(2) O(2) 2.089 ? . 2_654
H(2) N(2) 2.696 ? . 2_654
H(2) C(1) 3.395 ? . 2_654
H(2) C(3) 3.558 ? . 2_654
H(2) C(7) 3.193 ? . 2_654
H(2) H(6) 3.449 ? . 8_545
H(2) H(9) 3.225 ? . 5_655
H(2) H(12) 3.504 ? . 8_545
H(2) H(18) 2.443 ? . 2_654
H(2) H(20) 3.371 ? . 2_654
H(3) O(2) 3.487 ? . 8_555
H(3) N(3) 2.151 ? . 4_655
H(3) N(6) 2.903 ? . 4_655
H(3) C(6) 3.266 ? . 8_555
H(3) C(10) 3.316 ? . 4_655
H(3) C(11) 3.551 ? . 4_655
H(3) C(14) 3.140 ? . 4_655
H(3) C(15) 2.862 ? . 4_655
H(3) H(3) 2.438 ? . 4_655
H(3) H(5) 2.706 ? . 4_655
H(3) H(7) 3.485 ? . 8_555
H(3) H(15) 3.147 ? . 8_555
H(3) H(17) 2.561 ? . 8_555
H(3) H(20) 3.583 ? . 6_555
H(4) O(1) 2.240 ? . 8_545
H(4) O(2) 3.535 ? . 2_654
H(4) N(1) 3.450 ? . 8_545
H(4) N(5) 3.333 ? . 4_645
H(4) H(4) 2.956 ? . 4_645
H(4) H(8) 2.793 ? . 4_645
H(4) H(9) 3.140 ? . 5_655
H(4) H(9) 3.515 ? . 8_545
H(4) H(13) 3.289 ? . 6_555
H(4) H(18) 3.477 ? . 2_654
H(5) N(6) 3.267 ? . 4_655
H(5) C(6) 3.579 ? . 6_555
H(5) C(6) 3.587 ? . 7_655
H(5) C(7) 3.496 ? . 7_655
H(5) H(3) 2.706 ? . 4_655
H(5) H(16) 2.720 ? . 6_555
H(5) H(16) 3.058 ? . 7_655
H(5) H(17) 3.334 ? . 7_655
H(5) H(20) 2.561 ? . 7_655
H(6) O(2) 2.773 ? . 7_655
H(6) C(7) 3.464 ? . 7_655
H(6) H(1) 3.011 ? . 2_655
H(6) H(2) 3.449 ? . 8_455
H(6) H(17) 3.072 ? . 7_655
H(6) H(18) 3.561 ? . 7_655
H(6) H(20) 2.727 ? . 7_655
H(7) N(6) 3.495 ? . 8_445
H(7) C(5) 3.127 ? . 7_645
H(7) C(10) 3.438 ? . 5_655
H(7) H(1) 2.991 ? . 8_445
H(7) H(3) 3.485 ? . 8_445
H(7) H(12) 2.414 ? . 7_645
H(7) H(13) 3.086 ? . 7_645
H(7) H(14) 3.501 ? . 7_645
H(8) O(1) 2.894 ? . 5_655
H(8) N(7) 3.535 ? . 4_645
H(8) H(4) 2.793 ? . 4_645
H(8) H(11) 3.298 ? . 6_555
H(8) H(12) 3.519 ? . 7_645
H(8) H(13) 3.079 ? . 7_645
H(9) N(4) 3.104 ? . 5_655
H(9) N(5) 2.963 ? . 5_655
H(9) N(7) 2.862 ? . 5_655
H(9) C(14) 3.530 ? . 5_655
H(9) C(16) 2.657 ? . 5_655
H(9) H(2) 3.225 ? . 5_655
H(9) H(4) 3.140 ? . 5_655
H(9) H(4) 3.515 ? . 8_455
H(9) H(10) 3.549 ? . 4_555
H(10) C(4) 3.372 ? . 4_555
H(10) H(9) 3.549 ? . 4_555
H(10) H(10) 2.509 ? . 4_555
H(11) N(5) 3.246 ? . 6_455
H(11) C(10) 3.310 ? . 6_455
H(11) C(11) 2.848 ? . 6_455
H(11) C(12) 3.024 ? . 6_455
H(11) C(13) 3.577 ? . 6_455
H(11) C(14) 3.138 ? . 6_455
H(11) H(8) 3.298 ? . 6_455
H(12) O(2) 2.737 ? . 7_655
H(12) N(6) 3.350 ? . 2_655
H(12) C(13) 3.192 ? . 7_655
H(12) H(1) 2.568 ? . 2_655
H(12) H(2) 3.504 ? . 8_455
H(12) H(7) 2.414 ? . 7_655
H(12) H(8) 3.519 ? . 7_655
H(13) N(5) 3.267 ? . 6_455
H(13) N(7) 3.348 ? . 6_455
H(13) C(16) 3.324 ? . 6_455
H(13) H(4) 3.289 ? . 6_455
H(13) H(7) 3.086 ? . 7_655
H(13) H(8) 3.079 ? . 7_655
H(13) H(18) 3.287 ? . 5_656
H(14) N(4) 2.995 ? . 2_655
H(14) N(6) 3.367 ? . 2_655
H(14) C(7) 3.249 ? . 5_656
H(14) C(15) 3.483 ? . 2_655
H(14) H(1) 2.878 ? . 2_655
H(14) H(7) 3.501 ? . 7_655
H(14) H(18) 2.917 ? . 5_656
H(14) H(19) 2.958 ? . 5_656
H(14) H(20) 3.349 ? . 5_656
H(15) N(3) 3.156 ? . 5_655
H(15) N(4) 3.126 ? . 5_655
H(15) N(6) 3.358 ? . 5_655
H(15) C(14) 3.569 ? . 5_655
H(15) C(15) 2.913 ? . 5_655
H(15) C(16) 3.501 ? . 5_655
H(15) H(3) 3.147 ? . 8_445
H(15) H(17) 3.559 ? . 4_545
H(16) N(3) 3.287 ? . 6_455
H(16) C(10) 3.018 ? . 6_455
H(16) C(11) 3.404 ? . 6_455
H(16) C(14) 3.421 ? . 6_455
H(16) H(5) 2.720 ? . 6_455
H(16) H(5) 3.058 ? . 7_645
H(16) H(16) 3.162 ? . 4_545
H(16) H(17) 3.319 ? . 4_545
H(17) N(6) 2.658 ? . 8_445
H(17) C(6) 3.566 ? . 4_545
H(17) H(1) 2.465 ? . 8_445
H(17) H(3) 2.561 ? . 8_445
H(17) H(5) 3.334 ? . 7_645
H(17) H(6) 3.072 ? . 7_645
H(17) H(15) 3.559 ? . 4_545
H(17) H(16) 3.319 ? . 4_545
H(17) H(17) 3.247 ? . 4_545
H(18) N(4) 3.053 ? . 2_655
H(18) N(7) 2.863 ? . 2_655
H(18) C(5) 3.534 ? . 5_656
H(18) C(16) 3.186 ? . 2_655
H(18) H(2) 2.443 ? . 2_655
H(18) H(4) 3.477 ? . 2_655
H(18) H(6) 3.561 ? . 7_645
H(18) H(13) 3.287 ? . 5_656
H(18) H(14) 2.917 ? . 5_656
H(18) H(18) 3.438 ? . 5_656
H(18) H(19) 3.118 ? . 5_656
H(19) N(3) 3.202 ? . 6_455
H(19) N(4) 2.920 ? . 6_455
H(19) N(5) 3.325 ? . 6_455
H(19) N(6) 3.518 ? . 6_455
H(19) C(14) 3.313 ? . 6_455
H(19) C(15) 2.920 ? . 6_455
H(19) C(16) 3.104 ? . 6_455
H(19) H(14) 2.958 ? . 5_656
H(19) H(18) 3.118 ? . 5_656
H(19) H(19) 3.527 ? . 5_656
H(20) N(3) 3.546 ? . 6_455
H(20) N(6) 3.443 ? . 6_455
H(20) C(9) 3.275 ? . 7_645
H(20) C(10) 3.192 ? . 7_645
H(20) C(15) 3.364 ? . 6_455
H(20) H(2) 3.371 ? . 2_655
H(20) H(3) 3.583 ? . 6_455
H(20) H(5) 2.561 ? . 7_645
H(20) H(6) 2.727 ? . 7_645
H(20) H(14) 3.349 ? . 5_656

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N(6) H(1) O(2) . . 8_555 3.311(3) 0.950 2.511 141.9 no
N(6) H(3) N(3) . . 4_655 3.095(3) 0.950 2.151 172.3 no
N(7) H(2) O(2) . . 2_654 3.031(3) 0.950 2.089 171.3 no
N(7) H(2) N(2) . . 2_654 3.592(3) 0.950 2.696 157.5 no
N(7) H(4) O(1) . . 8_545 2.702(3) 0.950 2.240 108.9 no

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================


