# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_140726a___________________
_database_code_depnum_ccdc_archive 'CCDC 1416840'
_audit_update_record             
;
2015-08-04 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H19 N3 O4'
_chemical_formula_moiety         'C16 H19 N3 O4'
_chemical_formula_weight         317.34
_chemical_melting_point          277--278

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.798(4)
_cell_length_b                   10.031(5)
_cell_length_c                   17.925(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                90.0000
_cell_volume                     1577.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      11.09
_cell_measurement_theta_max      12.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672.00
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_reflns_number            3858
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        4.368

#==============================================================================
# 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             3628
_reflns_number_gt                1200
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2878
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3628
_refine_ls_number_parameters     236
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.240
_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 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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
O1 O 0.6889(5) 0.6900(4) 0.5548(3) 0.0702(12) Uani 1.0 4 d . . .
O2 O 0.7753(5) 0.7478(4) 0.4506(2) 0.0630(11) Uani 1.0 4 d . . .
O3 O 1.0258(5) 0.2027(5) 0.3412(3) 0.0767(13) Uani 1.0 4 d . . .
O4 O 1.0356(5) 0.4084(5) 0.3068(2) 0.0714(13) Uani 1.0 4 d . . .
N1 N 0.8054(5) 0.3029(4) 0.5230(2) 0.0443(11) Uani 1.0 4 d . . .
N2 N 0.7472(5) 0.6624(4) 0.4957(3) 0.0460(11) Uani 1.0 4 d . . .
N3 N 0.9945(5) 0.3209(5) 0.3477(3) 0.0531(12) Uani 1.0 4 d . . .
C1 C 0.7629(6) 0.4338(5) 0.5316(3) 0.0420(12) Uani 1.0 4 d . . .
C2 C 0.7824(5) 0.5271(5) 0.4791(3) 0.0374(11) Uani 1.0 4 d . . .
C3 C 0.8361(5) 0.5000(5) 0.4030(3) 0.0391(12) Uani 1.0 4 d . . .
C4 C 0.9019(6) 0.3609(5) 0.4074(3) 0.0421(12) Uani 1.0 4 d . . .
C5 C 0.8795(6) 0.2729(5) 0.4611(3) 0.0424(12) Uani 1.0 4 d . . .
C6 C 0.7065(5) 0.5111(5) 0.3414(3) 0.0391(12) Uani 1.0 4 d . . .
C7 C 0.7207(7) 0.5899(5) 0.2792(3) 0.0484(13) Uani 1.0 4 d . . .
C8 C 0.6002(7) 0.5978(6) 0.2248(3) 0.0567(15) Uani 1.0 4 d . . .
C9 C 0.4647(6) 0.5306(6) 0.2314(3) 0.0515(14) Uani 1.0 4 d . . .
C10 C 0.4537(6) 0.4510(6) 0.2929(3) 0.0508(14) Uani 1.0 4 d . . .
C11 C 0.5715(6) 0.4414(5) 0.3477(3) 0.0434(12) Uani 1.0 4 d . . .
C12 C 0.3331(8) 0.5414(8) 0.1726(4) 0.084(2) Uani 1.0 4 d . . .
C13 C 0.7650(6) 0.1987(5) 0.5809(3) 0.0438(13) Uani 1.0 4 d . . .
C14 C 0.8237(17) 0.0649(8) 0.5579(7) 0.084(5) Uani 0.639(12) 4 d . A 1
C15 C 0.5937(10) 0.1999(11) 0.5791(7) 0.082(4) Uani 0.639(12) 4 d . A 1
C16 C 0.8379(15) 0.2437(10) 0.6542(5) 0.075(4) Uani 0.639(12) 4 d . A 1
C114 C 0.659(3) 0.0954(19) 0.5410(8) 0.076(8) Uani 0.361(12) 4 d . A 2
C115 C 0.694(3) 0.2513(16) 0.6495(10) 0.076(7) Uani 0.361(12) 4 d . A 2
C116 C 0.9124(19) 0.126(3) 0.6103(11) 0.086(8) Uani 0.361(12) 4 d . A 2
H1 H 0.7193 0.4587 0.5752 0.0504 Uiso 1.0 4 calc R . .
H3 H 0.9168 0.5635 0.3929 0.0470 Uiso 1.0 4 calc R . .
H5 H 0.9164 0.1867 0.4560 0.0509 Uiso 1.0 4 calc R . .
H7 H 0.8101 0.6372 0.2738 0.0581 Uiso 1.0 4 calc R . .
H8 H 0.6110 0.6499 0.1826 0.0680 Uiso 1.0 4 calc R . .
H10 H 0.3649 0.4024 0.2978 0.0610 Uiso 1.0 4 calc R . .
H11 H 0.5605 0.3877 0.3893 0.0521 Uiso 1.0 4 calc R . .
H12A H 0.2389 0.5441 0.1964 0.1003 Uiso 1.0 4 calc R . .
H12B H 0.3333 0.4656 0.1399 0.1003 Uiso 1.0 4 calc R . .
H12C H 0.3436 0.6215 0.1441 0.1003 Uiso 1.0 4 calc R . .
H14A H 0.7736 0.0394 0.5107 0.1007 Uiso 0.639(12) 4 calc R A 1
H14B H 0.8033 -0.0004 0.5951 0.1007 Uiso 0.639(12) 4 calc R A 1
H14C H 0.9316 0.0703 0.5534 0.1007 Uiso 0.639(12) 4 calc R A 1
H15A H 0.5519 0.1702 0.5310 0.0979 Uiso 0.639(12) 4 calc R A 1
H15B H 0.5591 0.2888 0.5881 0.0979 Uiso 0.639(12) 4 calc R A 1
H15C H 0.5609 0.1414 0.6172 0.0979 Uiso 0.639(12) 4 calc R A 1
H16A H 0.9467 0.2408 0.6528 0.0897 Uiso 0.639(12) 4 calc R A 1
H16B H 0.8074 0.1860 0.6931 0.0897 Uiso 0.639(12) 4 calc R A 1
H16C H 0.8067 0.3334 0.6639 0.0897 Uiso 0.639(12) 4 calc R A 1
H14X H 0.7049 0.0619 0.4978 0.0913 Uiso 0.361(12) 4 calc R A 2
H14Y H 0.5631 0.1365 0.5258 0.0913 Uiso 0.361(12) 4 calc R A 2
H14Z H 0.6424 0.0231 0.5746 0.0913 Uiso 0.361(12) 4 calc R A 2
H15X H 0.7616 0.3143 0.6748 0.0906 Uiso 0.361(12) 4 calc R A 2
H15Y H 0.6759 0.1786 0.6825 0.0906 Uiso 0.361(12) 4 calc R A 2
H15Z H 0.5989 0.2942 0.6346 0.0906 Uiso 0.361(12) 4 calc R A 2
H16X H 0.9595 0.0860 0.5692 0.1036 Uiso 0.361(12) 4 calc R A 2
H16Y H 0.8878 0.0580 0.6452 0.1036 Uiso 0.361(12) 4 calc R A 2
H16Z H 0.9815 0.1888 0.6349 0.1036 Uiso 0.361(12) 4 calc R A 2



#==============================================================================
_computing_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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
O1 N2 1.242(6) yes . .
O2 N2 1.216(6) yes . .
O3 N3 1.225(7) yes . .
O4 N3 1.215(7) yes . .
N1 C1 1.377(6) yes . .
N1 C5 1.361(7) yes . .
N1 C13 1.533(6) yes . .
N2 C2 1.428(6) yes . .
N3 C4 1.449(7) yes . .
C1 C2 1.347(7) yes . .
C2 C3 1.500(7) yes . .
C3 C4 1.510(7) yes . .
C3 C6 1.532(6) yes . .
C4 C5 1.330(7) yes . .
C6 C7 1.380(7) yes . .
C6 C11 1.390(7) yes . .
C7 C8 1.390(8) yes . .
C8 C9 1.382(8) yes . .
C9 C10 1.370(8) yes . .
C9 C12 1.512(8) yes . .
C10 C11 1.378(7) yes . .
C13 C14 1.506(11) yes . .
C13 C15 1.505(10) yes . .
C13 C16 1.490(11) yes . .
C13 C114 1.536(19) yes . .
C13 C115 1.515(19) yes . .
C13 C116 1.547(19) yes . .
C1 H1 0.930 no . .
C3 H3 0.980 no . .
C5 H5 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C114 H14X 0.960 no . .
C114 H14Y 0.960 no . .
C114 H14Z 0.960 no . .
C115 H15X 0.960 no . .
C115 H15Y 0.960 no . .
C115 H15Z 0.960 no . .
C116 H16X 0.960 no . .
C116 H16Y 0.960 no . .
C116 H16Z 0.960 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
C1 N1 C5 116.9(4) yes . . .
C1 N1 C13 119.7(4) yes . . .
C5 N1 C13 123.4(4) yes . . .
O1 N2 O2 121.8(4) yes . . .
O1 N2 C2 120.0(4) yes . . .
O2 N2 C2 118.2(4) yes . . .
O3 N3 O4 124.2(5) yes . . .
O3 N3 C4 118.7(5) yes . . .
O4 N3 C4 117.0(5) yes . . .
N1 C1 C2 122.3(5) yes . . .
N2 C2 C1 118.3(5) yes . . .
N2 C2 C3 116.7(4) yes . . .
C1 C2 C3 125.0(5) yes . . .
C2 C3 C4 105.3(4) yes . . .
C2 C3 C6 112.0(4) yes . . .
C4 C3 C6 111.5(4) yes . . .
N3 C4 C3 116.8(4) yes . . .
N3 C4 C5 118.1(5) yes . . .
C3 C4 C5 125.1(5) yes . . .
N1 C5 C4 123.2(5) yes . . .
C3 C6 C7 121.1(5) yes . . .
C3 C6 C11 120.1(4) yes . . .
C7 C6 C11 118.8(5) yes . . .
C6 C7 C8 119.4(5) yes . . .
C7 C8 C9 122.0(5) yes . . .
C8 C9 C10 117.8(5) yes . . .
C8 C9 C12 121.7(5) yes . . .
C10 C9 C12 120.5(5) yes . . .
C9 C10 C11 121.4(5) yes . . .
C6 C11 C10 120.7(5) yes . . .
N1 C13 C14 108.8(6) yes . . .
N1 C13 C15 105.2(6) yes . . .
N1 C13 C16 106.6(5) yes . . .
N1 C13 C114 107.9(7) yes . . .
N1 C13 C115 116.3(7) yes . . .
N1 C13 C116 108.8(8) yes . . .
C14 C13 C15 111.3(8) yes . . .
C14 C13 C16 112.1(7) yes . . .
C15 C13 C16 112.4(8) yes . . .
N1 C1 H1 118.847 no . . .
C2 C1 H1 118.840 no . . .
C2 C3 H3 109.314 no . . .
C4 C3 H3 109.313 no . . .
C6 C3 H3 109.310 no . . .
N1 C5 H5 118.422 no . . .
C4 C5 H5 118.417 no . . .
C6 C7 H7 120.313 no . . .
C8 C7 H7 120.314 no . . .
C7 C8 H8 118.998 no . . .
C9 C8 H8 118.999 no . . .
C9 C10 H10 119.323 no . . .
C11 C10 H10 119.318 no . . .
C6 C11 H11 119.669 no . . .
C10 C11 H11 119.675 no . . .
C9 C12 H12A 109.468 no . . .
C9 C12 H12B 109.479 no . . .
C9 C12 H12C 109.472 no . . .
H12A C12 H12B 109.469 no . . .
H12A C12 H12C 109.465 no . . .
H12B C12 H12C 109.475 no . . .
C13 C14 H14A 109.477 no . . .
C13 C14 H14B 109.466 no . . .
C13 C14 H14C 109.473 no . . .
C13 C14 H14X 88.751 no . . .
C13 C14 H16X 98.755 no . . .
H14A C14 H14B 109.472 no . . .
H14A C14 H14C 109.480 no . . .
H14A C14 H14X 22.625 no . . .
H14A C14 H16X 125.063 no . . .
H14B C14 H14C 109.459 no . . .
H14B C14 H14X 109.956 no . . .
H14B C14 H16X 103.590 no . . .
H14C C14 H14X 127.142 no . . .
H14C C14 H16X 15.897 no . . .
H14X C14 H16X 140.846 no . . .
C13 C15 H15A 109.473 no . . .
C13 C15 H15B 109.471 no . . .
C13 C15 H15C 109.467 no . . .
H15A C15 H15B 109.476 no . . .
H15A C15 H15C 109.471 no . . .
H15B C15 H15C 109.469 no . . .
C13 C16 H16A 109.476 no . . .
C13 C16 H16B 109.473 no . . .
C13 C16 H16C 109.469 no . . .
C13 C16 H15X 105.464 no . . .
C13 C16 H16Z 90.031 no . . .
H16A C16 H16B 109.465 no . . .
H16A C16 H16C 109.468 no . . .
H16A C16 H15X 133.445 no . . .
H16A C16 H16Z 24.481 no . . .
H16B C16 H16C 109.477 no . . .
H16B C16 H15X 86.073 no . . .
H16B C16 H16Z 103.947 no . . .
H16C C16 H15X 27.654 no . . .
H16C C16 H16Z 131.950 no . . .
H15X C16 H16Z 157.791 no . . .
C13 C114 H14X 109.472 no . . .
C13 C114 H14Y 109.471 no . . .
C13 C114 H14Z 109.475 no . . .
H14X C114 H14Y 109.465 no . . .
H14X C114 H14Z 109.474 no . . .
H14Y C114 H14Z 109.471 no . . .
C13 C115 H15X 109.477 no . . .
C13 C115 H15Y 109.472 no . . .
C13 C115 H15Z 109.475 no . . .
H15X C115 H15Y 109.467 no . . .
H15X C115 H15Z 109.474 no . . .
H15Y C115 H15Z 109.464 no . . .
C13 C116 H16X 109.472 no . . .
C13 C116 H16Y 109.469 no . . .
C13 C116 H16Z 109.469 no . . .
H16X C116 H16Y 109.473 no . . .
H16X C116 H16Z 109.470 no . . .
H16Y C116 H16Z 109.474 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
C1 N1 C5 C4 -5.0(7) no . . . .
C5 N1 C1 C2 5.0(7) no . . . .
C1 N1 C13 C14 179.7(4) no . . . .
C1 N1 C13 C15 60.4(5) no . . . .
C1 N1 C13 C16 -59.2(5) no . . . .
C1 N1 C13 C114 117.6(4) no . . . .
C1 N1 C13 C115 -6.3(6) no . . . .
C1 N1 C13 C116 -125.7(4) no . . . .
C13 N1 C1 C2 -173.6(4) no . . . .
C5 N1 C13 C14 1.3(6) no . . . .
C5 N1 C13 C15 -118.1(5) no . . . .
C5 N1 C13 C16 122.4(5) no . . . .
C5 N1 C13 C114 -60.9(5) no . . . .
C5 N1 C13 C115 175.2(4) no . . . .
C5 N1 C13 C116 55.9(5) no . . . .
C13 N1 C5 C4 173.6(4) no . . . .
O1 N2 C2 C1 -5.7(6) no . . . .
O1 N2 C2 C3 173.3(4) no . . . .
O2 N2 C2 C1 174.7(4) no . . . .
O2 N2 C2 C3 -6.3(6) no . . . .
O3 N3 C4 C3 -166.4(4) no . . . .
O3 N3 C4 C5 12.8(6) no . . . .
O4 N3 C4 C3 13.3(6) no . . . .
O4 N3 C4 C5 -167.6(4) no . . . .
N1 C1 C2 N2 -174.6(4) no . . . .
N1 C1 C2 C3 6.5(7) no . . . .
N2 C2 C3 C4 166.0(4) no . . . .
N2 C2 C3 C6 -72.6(5) no . . . .
C1 C2 C3 C4 -15.1(6) no . . . .
C1 C2 C3 C6 106.3(5) no . . . .
C2 C3 C4 N3 -165.7(4) no . . . .
C2 C3 C4 C5 15.2(6) no . . . .
C2 C3 C6 C7 128.1(4) no . . . .
C2 C3 C6 C11 -51.6(6) no . . . .
C4 C3 C6 C7 -114.1(5) no . . . .
C4 C3 C6 C11 66.1(5) no . . . .
C6 C3 C4 N3 72.6(5) no . . . .
C6 C3 C4 C5 -106.5(5) no . . . .
N3 C4 C5 N1 174.4(4) no . . . .
C3 C4 C5 N1 -6.5(8) no . . . .
C3 C6 C7 C8 -179.7(4) no . . . .
C3 C6 C11 C10 179.7(4) no . . . .
C7 C6 C11 C10 -0.1(7) no . . . .
C11 C6 C7 C8 0.1(7) no . . . .
C6 C7 C8 C9 1.1(8) no . . . .
C7 C8 C9 C10 -2.2(8) no . . . .
C7 C8 C9 C12 179.0(5) no . . . .
C8 C9 C10 C11 2.2(8) no . . . .
C12 C9 C10 C11 -179.0(5) no . . . .
C9 C10 C11 C6 -1.1(8) no . . . .
N1 C13 C14 C114 -100.0(5) no . . . .
N1 C13 C14 C116 99.5(5) no . . . .
N1 C13 C15 C114 101.5(5) no . . . .
N1 C13 C15 C115 -112.1(4) no . . . .
N1 C13 C16 C115 110.7(5) no . . . .
N1 C13 C16 C116 -103.1(4) no . . . .
N1 C13 C114 C14 101.5(5) no . . . .
N1 C13 C114 C15 -96.2(6) no . . . .
N1 C13 C115 C15 94.2(6) no . . . .
N1 C13 C115 C16 -90.0(7) no . . . .
N1 C13 C116 C14 -99.4(7) no . . . .
N1 C13 C116 C16 99.5(6) no . . . .
C14 C13 C15 C114 -16.1(7) no . . . .
C14 C13 C15 C115 130.3(6) no . . . .
C15 C13 C14 C114 15.4(7) no . . . .
C15 C13 C14 C116 -145.1(7) no . . . .
C14 C13 C16 C115 -130.4(7) no . . . .
C14 C13 C16 C116 15.8(7) no . . . .
C16 C13 C14 C114 142.4(7) no . . . .
C16 C13 C14 C116 -18.1(8) no . . . .
C14 C13 C114 C14 0.0(5) no . . . .
C14 C13 C114 C15 162.4(10) no . . . .
C114 C13 C14 C114 0.0(7) no . . . .
C114 C13 C14 C116 -160.5(10) no . . . .
C14 C13 C115 C15 -93.8(12) no . . . .
C14 C13 C115 C16 82.0(13) no . . . .
C115 C13 C14 C114 87.6(13) no . . . .
C115 C13 C14 C116 -72.9(14) no . . . .
C14 C13 C116 C14 -0.0(6) no . . . .
C14 C13 C116 C16 -161.2(12) no . . . .
C116 C13 C14 C114 160.5(12) no . . . .
C116 C13 C14 C116 -0.0(10) no . . . .
C15 C13 C16 C115 -4.0(7) no . . . .
C15 C13 C16 C116 142.2(6) no . . . .
C16 C13 C15 C114 -142.9(6) no . . . .
C16 C13 C15 C115 3.5(6) no . . . .
C15 C13 C114 C14 -162.4(10) no . . . .
C15 C13 C114 C15 0.0(6) no . . . .
C114 C13 C15 C114 0.0(8) no . . . .
C114 C13 C15 C115 146.4(9) no . . . .
C15 C13 C115 C15 -0.0(5) no . . . .
C15 C13 C115 C16 175.8(10) no . . . .
C115 C13 C15 C114 -146.4(9) no . . . .
C115 C13 C15 C115 -0.0(7) no . . . .
C15 C13 C116 C14 70.3(17) no . . . .
C15 C13 C116 C16 -90.9(16) no . . . .
C116 C13 C15 C114 -68.4(17) no . . . .
C116 C13 C15 C115 78.0(17) no . . . .
C16 C13 C114 C14 -84.0(16) no . . . .
C16 C13 C114 C15 78.3(16) no . . . .
C114 C13 C16 C115 -63.9(17) no . . . .
C114 C13 C16 C116 82.4(17) no . . . .
C16 C13 C115 C15 -175.8(10) no . . . .
C16 C13 C115 C16 -0.0(5) no . . . .
C115 C13 C16 C115 -0.0(8) no . . . .
C115 C13 C16 C116 146.2(10) no . . . .
C16 C13 C116 C14 161.2(11) no . . . .
C16 C13 C116 C16 0.0(5) no . . . .
C116 C13 C16 C115 -146.2(10) no . . . .
C116 C13 C16 C116 0.0(9) no . . . .
C114 C13 C115 C15 -28.7(9) no . . . .
C114 C13 C115 C16 147.1(9) no . . . .
C115 C13 C114 C14 -130.9(9) no . . . .
C115 C13 C114 C15 31.5(10) no . . . .
C114 C13 C116 C14 17.5(11) no . . . .
C114 C13 C116 C16 -143.7(8) no . . . .
C116 C13 C114 C14 -16.0(10) no . . . .
C116 C13 C114 C15 146.4(9) no . . . .
C115 C13 C116 C14 135.0(9) no . . . .
C115 C13 C116 C16 -26.2(10) no . . . .
C116 C13 C115 C15 -144.8(9) no . . . .
C116 C13 C115 C16 31.0(11) no . . . .
C13 C14 C114 C13 0.0(2) no . . . .
C13 C14 C114 C15 -17.7(10) no . . . .
C13 C14 C116 C13 0.0(2) no . . . .
C13 C14 C116 C16 17.6(11) no . . . .
C114 C14 C116 C13 -20.9(14) no . . . .
C114 C14 C116 C16 -3(3) no . . . .
C116 C14 C114 C13 21.7(15) no . . . .
C116 C14 C114 C15 4(3) no . . . .
C13 C15 C114 C13 -0.0(2) no . . . .
C13 C15 C114 C14 17.4(10) no . . . .
C13 C15 C115 C13 -0.0(2) no . . . .
C13 C15 C115 C16 -4.5(11) no . . . .
C114 C15 C115 C13 33.0(12) no . . . .
C114 C15 C115 C16 29(2) no . . . .
C115 C15 C114 C13 -31.3(11) no . . . .
C115 C15 C114 C14 -14.0(19) no . . . .
C13 C16 C115 C13 0.0(2) no . . . .
C13 C16 C115 C15 4.2(10) no . . . .
C13 C16 C116 C13 0.0(2) no . . . .
C13 C16 C116 C14 -18.8(11) no . . . .
C115 C16 C116 C13 34.9(13) no . . . .
C115 C16 C116 C14 16(2) no . . . .
C116 C16 C115 C13 -32.9(12) no . . . .
C116 C16 C115 C15 -29(2) no . . . .

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
O1 C1 2.691(6) no . .
O2 C1 3.473(6) no . .
O2 C3 2.694(6) no . .
O2 C6 3.108(6) no . .
O2 C7 3.458(6) no . .
O3 C5 2.678(7) no . .
O4 C3 2.710(6) no . .
O4 C5 3.455(7) no . .
O4 C6 3.177(7) no . .
O4 C7 3.321(7) no . .
N1 C3 2.948(6) no . .
N2 C6 3.152(6) no . .
N3 C6 3.167(7) no . .
C1 C4 2.716(7) no . .
C1 C6 3.495(7) no . .
C1 C11 3.591(7) no . .
C1 C15 2.938(12) no . .
C1 C16 2.948(11) no . .
C1 C114 3.52(2) no . .
C1 C115 2.894(18) no . .
C2 C5 2.716(7) no . .
C2 C11 3.015(7) no . .
C4 C7 3.544(7) no . .
C4 C11 3.129(7) no . .
C5 C6 3.485(7) no . .
C5 C14 2.781(11) no . .
C5 C15 3.481(12) no . .
C5 C16 3.520(10) no . .
C5 C114 3.07(2) no . .
C5 C116 3.05(2) no . .
C6 C9 2.800(7) no . .
C7 C10 2.758(8) no . .
C8 C11 2.732(8) no . .
O1 O3 3.201(6) no . 3_766
O1 O4 3.482(6) no . 3_766
O1 N3 3.180(6) no . 3_766
O1 C10 3.395(7) no . 3_666
O1 C11 3.259(7) no . 3_666
O1 C15 3.506(12) no . 3_666
O2 C5 3.328(7) no . 3_766
O2 C15 3.293(10) no . 3_666
O2 C116 3.284(19) no . 3_766
O3 O1 3.201(6) no . 3_766
O3 C7 3.409(7) no . 2_745
O3 C12 3.541(8) no . 2_645
O3 C14 3.446(11) no . 3_756
O3 C116 3.44(3) no . 3_756
O4 O1 3.482(6) no . 3_766
O4 C16 3.483(11) no . 4_554
N2 N3 3.484(6) no . 3_766
N2 C4 3.437(6) no . 3_766
N2 C5 3.381(7) no . 3_766
N2 C15 3.481(11) no . 3_666
N3 O1 3.180(6) no . 3_766
N3 N2 3.484(6) no . 3_766
C2 C4 3.506(7) no . 3_766
C4 N2 3.437(6) no . 3_766
C4 C2 3.506(7) no . 3_766
C5 O2 3.328(7) no . 3_766
C5 N2 3.381(7) no . 3_766
C7 O3 3.409(7) no . 2_755
C8 C10 3.585(8) no . 2_655
C9 C115 3.424(19) no . 3_666
C10 O1 3.395(7) no . 3_666
C10 C8 3.585(8) no . 2_645
C10 C115 3.445(19) no . 3_666
C11 O1 3.259(7) no . 3_666
C12 O3 3.541(8) no . 2_655
C14 O3 3.446(11) no . 3_756
C15 O1 3.506(12) no . 3_666
C15 O2 3.293(10) no . 3_666
C15 N2 3.481(11) no . 3_666
C16 O4 3.483(11) no . 4_555
C115 C9 3.424(19) no . 3_666
C115 C10 3.445(19) no . 3_666
C116 O2 3.284(19) no . 3_766
C116 O3 3.44(3) no . 3_756
O1 H1 2.3613 no . .
O2 H3 2.4944 no . .
O2 H7 3.3921 no . .
O3 H5 2.3403 no . .
O4 H3 2.4771 no . .
O4 H7 3.0633 no . .
N1 H11 3.2171 no . .
N1 H14A 2.6648 no . .
N1 H14B 3.3060 no . .
N1 H14C 2.6241 no . .
N1 H15A 2.6099 no . .
N1 H15B 2.5397 no . .
N1 H15C 3.2613 no . .
N1 H16A 2.6326 no . .
N1 H16B 3.2670 no . .
N1 H16C 2.5447 no . .
N1 H14X 2.6018 no . .
N1 H14Y 2.7105 no . .
N1 H14Z 3.3145 no . .
N1 H15X 2.7790 no . .
N1 H15Y 3.3932 no . .
N1 H15Z 2.8007 no . .
N1 H16X 2.6639 no . .
N1 H16Y 3.3355 no . .
N1 H16Z 2.6984 no . .
N2 H1 2.5133 no . .
N2 H3 2.6470 no . .
N3 H3 2.6701 no . .
N3 H5 2.5001 no . .
C1 H3 3.1932 no . .
C1 H5 3.1731 no . .
C1 H11 3.0372 no . .
C1 H15A 3.2301 no . .
C1 H15B 2.5737 no . .
C1 H16A 3.2516 no . .
C1 H16C 2.5802 no . .
C1 H14Y 3.4593 no . .
C1 H15X 2.8338 no . .
C1 H15Z 2.8002 no . .
C1 H16Z 3.5559 no . .
C2 H11 2.8097 no . .
C3 H1 3.3496 no . .
C3 H5 3.3438 no . .
C3 H7 2.6897 no . .
C3 H11 2.6687 no . .
C4 H11 3.0089 no . .
C5 H1 3.1732 no . .
C5 H3 3.1871 no . .
C5 H11 3.2141 no . .
C5 H14A 2.6955 no . .
C5 H14C 2.6400 no . .
C5 H15A 3.3866 no . .
C5 H16A 3.4601 no . .
C5 H14X 2.7244 no . .
C5 H14Y 3.3822 no . .
C5 H16X 2.7509 no . .
C5 H16Z 3.2890 no . .
C6 H8 3.2257 no . .
C6 H10 3.2386 no . .
C7 H3 2.5851 no . .
C7 H11 3.2245 no . .
C8 H10 3.1991 no . .
C8 H12A 3.2272 no . .
C8 H12B 3.0106 no . .
C8 H12C 2.6017 no . .
C9 H7 3.2590 no . .
C9 H11 3.2285 no . .
C10 H8 3.1955 no . .
C10 H12A 2.6376 no . .
C10 H12B 2.8704 no . .
C10 H12C 3.2566 no . .
C11 H3 3.3206 no . .
C11 H7 3.2297 no . .
C12 H8 2.6705 no . .
C12 H10 2.6394 no . .
C13 H1 2.6393 no . .
C13 H5 2.6894 no . .
C14 H5 2.3904 no . .
C14 H15B 3.3080 no . .
C14 H15C 2.7244 no . .
C14 H16B 2.7244 no . .
C14 H16C 3.3056 no . .
C14 H15X 3.3338 no . .
C14 H15Y 2.8995 no . .
C14 H15Z 3.3897 no . .
C15 H1 2.8240 no . .
C15 H14B 2.7279 no . .
C15 H14C 3.3075 no . .
C15 H16A 3.3108 no . .
C15 H16X 3.4325 no . .
C15 H16Y 3.1103 no . .
C15 H16Z 3.4862 no . .
C16 H1 2.7439 no . .
C16 H14A 3.3051 no . .
C16 H14B 2.6766 no . .
C16 H15A 3.3077 no . .
C16 H15B 2.6838 no . .
C16 H15C 2.6834 no . .
C16 H14X 3.4747 no . .
C16 H14Y 3.3894 no . .
C16 H14Z 3.0882 no . .
C114 H5 2.9661 no . .
C114 H16A 3.4371 no . .
C114 H16B 3.0735 no . .
C114 H16C 3.4386 no . .
C114 H15X 3.3276 no . .
C114 H15Y 2.6644 no . .
C114 H16Y 2.6700 no . .
C114 H16Z 3.3266 no . .
C115 H1 2.4889 no . .
C115 H14A 3.3841 no . .
C115 H14B 2.8963 no . .
C115 H14C 3.3413 no . .
C115 H14X 3.3236 no . .
C115 H14Z 2.6758 no . .
C115 H16X 3.2834 no . .
C115 H16Y 2.5879 no . .
C116 H5 2.8349 no . .
C116 H15A 3.4089 no . .
C116 H15B 3.5089 no . .
C116 H15C 3.1086 no . .
C116 H14Y 3.3275 no . .
C116 H14Z 2.6266 no . .
C116 H15Y 2.5850 no . .
C116 H15Z 3.2898 no . .
H1 H11 3.5887 no . .
H1 H15A 3.3161 no . .
H1 H15B 2.2340 no . .
H1 H15C 3.5765 no . .
H1 H16A 3.2113 no . .
H1 H16B 3.5086 no . .
H1 H16C 2.1266 no . .
H1 H14Y 3.5968 no . .
H1 H15X 2.3077 no . .
H1 H15Y 3.4422 no . .
H1 H15Z 2.2672 no . .
H3 H7 2.3860 no . .
H3 H11 3.5927 no . .
H5 H14A 2.2138 no . .
H5 H14B 3.3300 no . .
H5 H14C 2.0967 no . .
H5 H15A 3.5700 no . .
H5 H16A 3.5601 no . .
H5 H14X 2.4072 no . .
H5 H14Y 3.4705 no . .
H5 H16X 2.2732 no . .
H5 H16Z 3.2161 no . .
H7 H8 2.3107 no . .
H8 H12A 3.4679 no . .
H8 H12B 3.1147 no . .
H8 H12C 2.4203 no . .
H10 H11 2.2938 no . .
H10 H12A 2.5010 no . .
H10 H12B 2.8929 no . .
H10 H12C 3.5185 no . .
H11 H15A 3.3534 no . .
H11 H14Y 3.5110 no . .
H14A H15B 3.4826 no . .
H14A H15C 2.9518 no . .
H14A H16A 3.5100 no . .
H14A H16B 3.5781 no . .
H14A H15Y 3.5445 no . .
H14A H16Y 2.5489 no . .
H14A H16Z 3.1545 no . .
H14B H15A 2.9612 no . .
H14B H15C 2.6176 no . .
H14B H16A 2.8850 no . .
H14B H16B 2.5647 no . .
H14B H16C 3.5673 no . .
H14B H14Y 2.7406 no . .
H14B H14Z 1.4556 no . .
H14B H15X 3.4954 no . .
H14B H15Y 2.6824 no . .
H14B H15Z 3.5574 no . .
H14B H16Y 1.2660 no . .
H14B H16Z 2.5308 no . .
H14C H15A 3.4824 no . .
H14C H16B 3.0358 no . .
H14C H16C 3.5235 no . .
H14C H14Y 3.3106 no . .
H14C H14Z 2.6426 no . .
H14C H15Y 3.5159 no . .
H15A H16B 3.5452 no . .
H15A H16C 3.5494 no . .
H15A H15X 3.3825 no . .
H15A H15Y 2.8536 no . .
H15B H16A 3.5543 no . .
H15B H16B 2.9629 no . .
H15B H16C 2.5217 no . .
H15B H14X 3.1221 no . .
H15B H14Z 2.7800 no . .
H15B H15X 2.2915 no . .
H15B H15Y 2.2113 no . .
H15C H16A 3.5513 no . .
H15C H16B 2.5153 no . .
H15C H16C 2.9703 no . .
H15C H14X 2.6856 no . .
H15C H14Z 1.6080 no . .
H15C H15X 2.6324 no . .
H15C H15Y 1.5373 no . .
H15C H16Y 3.0024 no . .
H16A H15Y 2.5571 no . .
H16A H15Z 3.1005 no . .
H16B H14Y 3.5947 no . .
H16B H14Z 2.9740 no . .
H16B H16X 2.8592 no . .
H16B H16Y 1.7263 no . .
H16C H16X 3.3450 no . .
H16C H16Y 2.8790 no . .
H14X H15Y 3.5386 no . .
H14X H15Z 3.5558 no . .
H14X H16Y 2.9905 no . .
H14X H16Z 3.5645 no . .
H14Y H15X 3.5615 no . .
H14Y H15Y 2.9413 no . .
H14Y H16X 3.5538 no . .
H14Y H16Y 3.5305 no . .
H14Z H15X 3.5479 no . .
H14Z H15Y 2.4866 no . .
H14Z H15Z 2.9603 no . .
H14Z H16X 2.8693 no . .
H14Z H16Y 2.4465 no . .
H14Z H16Z 3.5161 no . .
H15X H16X 3.5139 no . .
H15X H16Y 2.8658 no . .
H15Y H16X 3.4591 no . .
H15Y H16Y 2.3607 no . .
H15Y H16Z 2.8821 no . .
H15Z H16Y 3.4700 no . .
H15Z H16Z 3.5277 no . .
O1 H8 2.9191 no . 4_565
O1 H10 2.8720 no . 3_666
O1 H11 2.5979 no . 3_666
O1 H14B 3.3279 no . 1_565
O1 H15A 2.8884 no . 3_666
O1 H15B 3.2479 no . 3_666
O1 H14Y 3.0922 no . 3_666
O1 H14Z 3.3876 no . 1_565
O2 H5 3.1516 no . 3_766
O2 H12B 2.8447 no . 2_655
O2 H14A 3.1185 no . 1_565
O2 H14C 3.1650 no . 3_766
O2 H15A 3.0352 no . 3_666
O2 H15B 2.9950 no . 3_666
O2 H15C 3.3063 no . 3_666
O2 H16A 3.1773 no . 3_766
O2 H14X 3.3331 no . 1_565
O2 H14Y 3.2521 no . 3_666
O2 H15Z 3.5514 no . 3_666
O2 H16X 2.9110 no . 3_766
O2 H16Z 2.7953 no . 3_766
O3 H7 2.6834 no . 2_745
O3 H8 3.2972 no . 2_745
O3 H12A 2.8602 no . 2_645
O3 H12C 3.3794 no . 2_645
O3 H14B 2.7259 no . 3_756
O3 H14C 3.3318 no . 3_756
O3 H16A 3.4446 no . 4_554
O3 H16B 3.3524 no . 4_554
O3 H16X 3.3089 no . 3_756
O3 H16Y 2.7289 no . 3_756
O4 H1 3.2000 no . 3_766
O4 H7 3.4077 no . 2_745
O4 H10 2.9149 no . 1_655
O4 H12A 3.0799 no . 1_655
O4 H16A 3.5945 no . 3_766
O4 H16A 3.1854 no . 4_554
O4 H16B 2.9115 no . 4_554
O4 H16C 2.9679 no . 3_766
O4 H15X 3.3085 no . 3_766
O4 H16Y 3.1057 no . 4_554
O4 H16Z 3.2330 no . 4_554
N1 H3 3.0831 no . 3_766
N2 H5 3.3802 no . 3_766
N2 H11 3.5568 no . 3_666
N2 H15A 3.1294 no . 3_666
N2 H15B 3.0280 no . 3_666
N2 H14Y 3.3943 no . 3_666
N3 H1 3.5542 no . 3_766
N3 H7 3.4118 no . 2_745
N3 H10 3.5384 no . 1_655
N3 H12A 3.5093 no . 2_645
N3 H12C 3.5964 no . 2_645
N3 H16A 3.5418 no . 4_554
N3 H16B 3.1179 no . 4_554
C1 H3 3.0356 no . 3_766
C2 H3 3.4939 no . 3_766
C3 H16A 3.4193 no . 3_766
C3 H16Z 3.5970 no . 3_766
C4 H12C 3.3155 no . 2_645
C5 H3 3.4740 no . 3_766
C5 H12C 3.0279 no . 2_645
C6 H15B 3.3938 no . 3_666
C6 H16B 3.4795 no . 4_554
C6 H15Y 3.4193 no . 4_554
C6 H15Z 3.3750 no . 3_666
C7 H10 3.4855 no . 2_655
C7 H14B 3.5470 no . 4_554
C7 H16A 3.5223 no . 3_766
C7 H16B 3.2856 no . 4_554
C7 H15Y 3.2114 no . 4_554
C7 H15Z 3.5047 no . 3_666
C7 H16Y 3.2643 no . 4_554
C8 H10 3.1000 no . 2_655
C8 H14B 3.1880 no . 4_554
C8 H15C 3.0824 no . 4_554
C8 H16B 3.4503 no . 4_554
C8 H14Z 3.0007 no . 4_554
C8 H15Y 2.9631 no . 4_554
C8 H15Z 3.3527 no . 3_666
C8 H16Y 3.3785 no . 4_554
C9 H15C 2.8537 no . 4_554
C9 H16C 3.4252 no . 3_666
C9 H14Z 3.3593 no . 4_554
C9 H15X 3.1140 no . 3_666
C9 H15Y 3.5626 no . 3_666
C9 H15Y 2.9774 no . 4_554
C9 H15Z 3.0597 no . 3_666
C10 H1 3.0418 no . 3_666
C10 H8 3.1102 no . 2_645
C10 H15B 3.3777 no . 3_666
C10 H15C 3.4797 no . 4_554
C10 H16C 3.2840 no . 3_666
C10 H15X 3.1028 no . 3_666
C10 H15Y 3.1608 no . 4_554
C10 H15Z 2.9193 no . 3_666
C11 H1 3.1586 no . 3_666
C11 H8 3.3605 no . 2_645
C11 H12C 3.2958 no . 2_645
C11 H15B 3.1878 no . 3_666
C11 H15Y 3.3844 no . 4_554
C11 H15Z 3.0744 no . 3_666
C12 H5 3.3931 no . 2_655
C12 H14A 3.3505 no . 2_655
C12 H15C 2.9424 no . 4_554
C12 H16C 3.4933 no . 3_666
C12 H14X 3.0555 no . 2_655
C12 H14Z 3.4074 no . 4_554
C12 H15X 3.2566 no . 3_666
C14 H5 3.4273 no . 3_756
C14 H14C 3.3300 no . 3_756
C14 H16X 3.4285 no . 3_756
C15 H12B 3.0920 no . 4_555
C16 H3 3.0623 no . 3_766
C16 H7 3.4777 no . 3_766
C16 H12A 3.5243 no . 3_666
C114 H8 3.5814 no . 4_555
C114 H12B 3.5005 no . 2_645
C114 H12B 3.5312 no . 4_555
C114 H12C 3.3265 no . 2_645
C114 H15A 3.4432 no . 3_656
C114 H14X 3.5907 no . 3_656
C114 H14Y 3.2123 no . 3_656
C114 H14Z 3.4539 no . 3_656
C115 H12A 3.4573 no . 3_666
C116 H3 3.4605 no . 3_766
C116 H12A 3.5907 no . 4_655
H1 O4 3.2000 no . 3_766
H1 N3 3.5542 no . 3_766
H1 C10 3.0418 no . 3_666
H1 C11 3.1586 no . 3_666
H1 H3 3.2191 no . 3_766
H1 H10 2.8148 no . 3_666
H1 H11 3.0114 no . 3_666
H3 N1 3.0831 no . 3_766
H3 C1 3.0356 no . 3_766
H3 C2 3.4939 no . 3_766
H3 C5 3.4740 no . 3_766
H3 C16 3.0623 no . 3_766
H3 C116 3.4605 no . 3_766
H3 H1 3.2191 no . 3_766
H3 H16A 2.4724 no . 3_766
H3 H16C 2.8971 no . 3_766
H3 H15X 3.3889 no . 3_766
H3 H16Z 2.6994 no . 3_766
H5 O2 3.1516 no . 3_766
H5 N2 3.3802 no . 3_766
H5 C12 3.3931 no . 2_645
H5 C14 3.4273 no . 3_756
H5 H12A 3.2911 no . 2_645
H5 H12B 3.4853 no . 2_645
H5 H12C 2.8765 no . 2_645
H5 H14A 3.5644 no . 3_756
H5 H14B 3.2783 no . 3_756
H5 H14C 2.9151 no . 3_756
H5 H16X 2.9914 no . 3_756
H5 H16Y 3.5692 no . 3_756
H7 O3 2.6834 no . 2_755
H7 O4 3.4077 no . 2_755
H7 N3 3.4118 no . 2_755
H7 C16 3.4777 no . 3_766
H7 H10 3.2868 no . 2_655
H7 H14B 3.4817 no . 4_554
H7 H16A 2.7187 no . 3_766
H7 H16B 3.5499 no . 4_554
H7 H16C 3.4857 no . 3_766
H7 H16Y 3.1387 no . 4_554
H7 H16Z 2.9401 no . 3_766
H8 O1 2.9191 no . 4_564
H8 O3 3.2972 no . 2_755
H8 C10 3.1102 no . 2_655
H8 C11 3.3605 no . 2_655
H8 C114 3.5814 no . 4_554
H8 H10 2.5636 no . 2_655
H8 H11 3.0569 no . 2_655
H8 H14B 2.8216 no . 4_554
H8 H15C 3.1675 no . 4_554
H8 H14Z 2.6294 no . 4_554
H8 H15Y 3.3446 no . 4_554
H8 H16Y 3.3121 no . 4_554
H10 O1 2.8720 no . 3_666
H10 O4 2.9149 no . 1_455
H10 N3 3.5384 no . 1_455
H10 C7 3.4855 no . 2_645
H10 C8 3.1000 no . 2_645
H10 H1 2.8148 no . 3_666
H10 H7 3.2868 no . 2_645
H10 H8 2.5636 no . 2_645
H10 H16C 3.1509 no . 3_666
H10 H15X 3.1043 no . 3_666
H10 H15Z 3.2824 no . 3_666
H11 O1 2.5979 no . 3_666
H11 N2 3.5568 no . 3_666
H11 H1 3.0114 no . 3_666
H11 H8 3.0569 no . 2_645
H11 H12C 2.8772 no . 2_645
H11 H15B 3.4439 no . 3_666
H11 H15Z 3.4987 no . 3_666
H12A O3 2.8602 no . 2_655
H12A O4 3.0799 no . 1_455
H12A N3 3.5093 no . 2_655
H12A C16 3.5243 no . 3_666
H12A C115 3.4573 no . 3_666
H12A C116 3.5907 no . 4_454
H12A H5 3.2911 no . 2_655
H12A H16B 3.3957 no . 3_666
H12A H16C 2.8433 no . 3_666
H12A H14X 3.5570 no . 2_655
H12A H15X 2.7106 no . 3_666
H12A H15Y 3.5733 no . 3_666
H12A H16X 3.4822 no . 4_454
H12A H16Y 3.3197 no . 4_454
H12A H16Z 3.3821 no . 4_454
H12B O2 2.8447 no . 2_645
H12B C15 3.0920 no . 4_554
H12B C114 3.5005 no . 2_655
H12B C114 3.5312 no . 4_554
H12B H5 3.4853 no . 2_655
H12B H14A 2.8900 no . 2_655
H12B H15A 3.1498 no . 4_554
H12B H15B 3.4050 no . 4_554
H12B H15C 2.3341 no . 4_554
H12B H14X 2.6500 no . 2_655
H12B H14Y 3.1516 no . 4_554
H12B H14Z 3.0412 no . 4_554
H12B H15Y 3.3801 no . 4_554
H12B H15Z 3.5071 no . 4_554
H12B H16X 3.4754 no . 4_454
H12B H16Z 3.4564 no . 4_454
H12C O3 3.3794 no . 2_655
H12C N3 3.5964 no . 2_655
H12C C4 3.3155 no . 2_655
H12C C5 3.0279 no . 2_655
H12C C11 3.2958 no . 2_655
H12C C114 3.3265 no . 2_655
H12C H5 2.8765 no . 2_655
H12C H11 2.8772 no . 2_655
H12C H14A 3.0029 no . 2_655
H12C H15A 3.3694 no . 2_655
H12C H15C 3.3130 no . 4_554
H12C H14X 2.6169 no . 2_655
H12C H14Y 3.2140 no . 2_655
H12C H14Z 3.3236 no . 4_554
H12C H15X 3.5005 no . 3_666
H14A O2 3.1185 no . 1_545
H14A C12 3.3505 no . 2_645
H14A H5 3.5644 no . 3_756
H14A H12B 2.8900 no . 2_645
H14A H12C 3.0029 no . 2_645
H14A H14C 3.1142 no . 3_756
H14A H15A 3.5879 no . 3_656
H14A H14Y 3.4695 no . 3_656
H14A H16X 3.1044 no . 3_756
H14B O1 3.3279 no . 1_545
H14B O3 2.7259 no . 3_756
H14B C7 3.5470 no . 4_555
H14B C8 3.1880 no . 4_555
H14B H5 3.2783 no . 3_756
H14B H7 3.4817 no . 4_555
H14B H8 2.8216 no . 4_555
H14C O2 3.1650 no . 3_766
H14C O3 3.3318 no . 3_756
H14C C14 3.3300 no . 3_756
H14C H5 2.9151 no . 3_756
H14C H14A 3.1142 no . 3_756
H14C H14C 2.7283 no . 3_756
H14C H16X 2.9174 no . 3_756
H15A O1 2.8884 no . 3_666
H15A O2 3.0352 no . 3_666
H15A N2 3.1294 no . 3_666
H15A C114 3.4432 no . 3_656
H15A H12B 3.1498 no . 4_555
H15A H12C 3.3694 no . 2_645
H15A H14A 3.5879 no . 3_656
H15A H14X 3.2595 no . 3_656
H15A H14Y 3.3731 no . 3_656
H15A H14Z 3.1289 no . 3_656
H15B O1 3.2479 no . 3_666
H15B O2 2.9950 no . 3_666
H15B N2 3.0280 no . 3_666
H15B C6 3.3938 no . 3_666
H15B C10 3.3777 no . 3_666
H15B C11 3.1878 no . 3_666
H15B H11 3.4439 no . 3_666
H15B H12B 3.4050 no . 4_555
H15C O2 3.3063 no . 3_666
H15C C8 3.0824 no . 4_555
H15C C9 2.8537 no . 4_555
H15C C10 3.4797 no . 4_555
H15C C12 2.9424 no . 4_555
H15C H8 3.1675 no . 4_555
H15C H12B 2.3341 no . 4_555
H15C H12C 3.3130 no . 4_555
H16A O2 3.1773 no . 3_766
H16A O3 3.4446 no . 4_555
H16A O4 3.5945 no . 3_766
H16A O4 3.1854 no . 4_555
H16A N3 3.5418 no . 4_555
H16A C3 3.4193 no . 3_766
H16A C7 3.5223 no . 3_766
H16A H3 2.4724 no . 3_766
H16A H7 2.7187 no . 3_766
H16B O3 3.3524 no . 4_555
H16B O4 2.9115 no . 4_555
H16B N3 3.1179 no . 4_555
H16B C6 3.4795 no . 4_555
H16B C7 3.2856 no . 4_555
H16B C8 3.4503 no . 4_555
H16B H7 3.5499 no . 4_555
H16B H12A 3.3957 no . 3_666
H16C O4 2.9679 no . 3_766
H16C C9 3.4252 no . 3_666
H16C C10 3.2840 no . 3_666
H16C C12 3.4933 no . 3_666
H16C H3 2.8971 no . 3_766
H16C H7 3.4857 no . 3_766
H16C H10 3.1509 no . 3_666
H16C H12A 2.8433 no . 3_666
H14X O2 3.3331 no . 1_545
H14X C12 3.0555 no . 2_645
H14X C114 3.5907 no . 3_656
H14X H12A 3.5570 no . 2_645
H14X H12B 2.6500 no . 2_645
H14X H12C 2.6169 no . 2_645
H14X H15A 3.2595 no . 3_656
H14X H14Y 3.0912 no . 3_656
H14X H14Z 3.3416 no . 3_656
H14X H16X 3.5890 no . 3_756
H14Y O1 3.0922 no . 3_666
H14Y O2 3.2521 no . 3_666
H14Y N2 3.3943 no . 3_666
H14Y C114 3.2123 no . 3_656
H14Y H12B 3.1516 no . 4_555
H14Y H12C 3.2140 no . 2_645
H14Y H14A 3.4695 no . 3_656
H14Y H15A 3.3731 no . 3_656
H14Y H14X 3.0912 no . 3_656
H14Y H14Y 3.0723 no . 3_656
H14Y H14Z 2.9312 no . 3_656
H14Z O1 3.3876 no . 1_545
H14Z C8 3.0007 no . 4_555
H14Z C9 3.3593 no . 4_555
H14Z C12 3.4074 no . 4_555
H14Z C114 3.4539 no . 3_656
H14Z H8 2.6294 no . 4_555
H14Z H12B 3.0412 no . 4_555
H14Z H12C 3.3236 no . 4_555
H14Z H15A 3.1289 no . 3_656
H14Z H14X 3.3416 no . 3_656
H14Z H14Y 2.9312 no . 3_656
H14Z H14Z 3.5581 no . 3_656
H15X O4 3.3085 no . 3_766
H15X C9 3.1140 no . 3_666
H15X C10 3.1028 no . 3_666
H15X C12 3.2566 no . 3_666
H15X H3 3.3889 no . 3_766
H15X H10 3.1043 no . 3_666
H15X H12A 2.7106 no . 3_666
H15X H12C 3.5005 no . 3_666
H15Y C6 3.4193 no . 4_555
H15Y C7 3.2114 no . 4_555
H15Y C8 2.9631 no . 4_555
H15Y C9 3.5626 no . 3_666
H15Y C9 2.9774 no . 4_555
H15Y C10 3.1608 no . 4_555
H15Y C11 3.3844 no . 4_555
H15Y H8 3.3446 no . 4_555
H15Y H12A 3.5733 no . 3_666
H15Y H12B 3.3801 no . 4_555
H15Z O2 3.5514 no . 3_666
H15Z C6 3.3750 no . 3_666
H15Z C7 3.5047 no . 3_666
H15Z C8 3.3527 no . 3_666
H15Z C9 3.0597 no . 3_666
H15Z C10 2.9193 no . 3_666
H15Z C11 3.0744 no . 3_666
H15Z H10 3.2824 no . 3_666
H15Z H11 3.4987 no . 3_666
H15Z H12B 3.5071 no . 4_555
H16X O2 2.9110 no . 3_766
H16X O3 3.3089 no . 3_756
H16X C14 3.4285 no . 3_756
H16X H5 2.9914 no . 3_756
H16X H12A 3.4822 no . 4_655
H16X H12B 3.4754 no . 4_655
H16X H14A 3.1044 no . 3_756
H16X H14C 2.9174 no . 3_756
H16X H14X 3.5890 no . 3_756
H16X H16X 3.1446 no . 3_756
H16Y O3 2.7289 no . 3_756
H16Y O4 3.1057 no . 4_555
H16Y C7 3.2643 no . 4_555
H16Y C8 3.3785 no . 4_555
H16Y H5 3.5692 no . 3_756
H16Y H7 3.1387 no . 4_555
H16Y H8 3.3121 no . 4_555
H16Y H12A 3.3197 no . 4_655
H16Z O2 2.7953 no . 3_766
H16Z O4 3.2330 no . 4_555
H16Z C3 3.5970 no . 3_766
H16Z H3 2.6994 no . 3_766
H16Z H7 2.9401 no . 3_766
H16Z H12A 3.3821 no . 4_655
H16Z H12B 3.4564 no . 4_655

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

#==============================================================================
# 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
#==============================================================================
_chemical_name_systematic        
1-(tert-Butyl)-1,4-dihydro-3,5-dinitro-4-(4-methylphenyl)pyridine
_chemical_name_common            3Ba
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
