# 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___tanbin-140718-N3O2-1
_database_code_depnum_ccdc_archive 'CCDC 1017177'
_audit_update_record             
;
2014-07-31 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C16 H11 N3 O2'
_chemical_formula_moiety         'C16 H11 N3 O2'
_chemical_formula_weight         277.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.012(4)
_cell_length_b                   7.844(4)
_cell_length_c                   12.691(8)
_cell_angle_alpha                81.83(4)
_cell_angle_beta                 85.86(4)
_cell_angle_gamma                82.76(3)
_cell_volume                     684.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    701
_cell_measurement_theta_min      23.20
_cell_measurement_theta_max      67.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288.00
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.860

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_reflns_number            20880
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_theta_max         68.08
_diffrn_reflns_theta_full        68.08
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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             2435
_reflns_number_gt                1530
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1344
_refine_ls_wR_factor_ref         0.3650
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2435
_refine_ls_number_parameters     190
_refine_ls_goodness_of_fit_ref   2.220
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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          0.001
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.640
_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 0.018 0.009
;
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 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
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 1.1466(5) 0.7072(4) 0.8173(3) 0.0866 Uani 1.00 1 d . . .
O(3) O 0.5968(5) 0.9651(5) 0.7134(3) 0.0976 Uani 1.00 1 d . . .
N(2) N 0.7522(6) 0.8817(4) 0.7523(3) 0.0739 Uani 1.00 1 d . . .
N(6) N 1.1810(5) 0.6756(4) 0.6371(3) 0.0736 Uani 1.00 1 d . . .
N(21) N 0.7321(10) 0.4366(6) 0.8308(5) 0.1260 Uani 1.00 1 d . . .
C(4) C 1.0840(7) 0.7289(5) 0.7279(4) 0.0715 Uani 1.00 1 d . . .
C(5) C 0.8935(7) 0.8127(5) 0.5777(4) 0.0747 Uani 1.00 1 d . . .
C(7) C 0.7561(7) 0.8638(5) 0.8678(4) 0.0731 Uani 1.00 1 d . . .
C(8) C 0.7459(7) 0.7034(5) 0.9276(4) 0.0761 Uani 1.00 1 d . . .
C(9) C 0.7618(7) 0.8780(6) 0.5014(4) 0.0806 Uani 1.00 1 d . . .
C(10) C 0.8942(7) 0.8157(5) 0.6911(4) 0.0703 Uani 1.00 1 d . . .
C(11) C 0.7376(9) 0.5540(6) 0.8741(5) 0.0956 Uani 1.00 1 d . . .
C(12) C 0.7562(8) 1.0097(6) 0.9167(5) 0.0892 Uani 1.00 1 d . . .
C(13) C 1.1169(8) 0.6948(6) 0.4448(5) 0.0876 Uani 1.00 1 d . . .
C(14) C 0.9817(9) 0.7595(7) 0.3690(5) 0.0916 Uani 1.00 1 d . . .
C(15) C 0.7360(8) 0.6893(8) 1.0377(5) 0.0993 Uani 1.00 1 d . . .
C(16) C 1.0704(7) 0.7238(5) 0.5478(4) 0.0720 Uani 1.00 1 d . . .
C(17) C 0.7486(9) 0.9933(10) 1.0261(6) 0.1100 Uani 1.00 1 d . . .
C(18) C 0.8093(9) 0.8484(7) 0.3969(5) 0.0917 Uani 1.00 1 d . . .
C(19) C 1.3756(8) 0.5858(7) 0.6385(5) 0.0954 Uani 1.00 1 d . . .
C(20) C 0.7382(9) 0.8332(10) 1.0862(6) 0.1119 Uani 1.00 1 d . . .
H(9) H 0.6450 0.9398 0.5197 0.097 Uiso 1.00 1 calc R . .
H(12) H 0.7614 1.1178 0.8763 0.107 Uiso 1.00 1 calc R . .
H(13) H 1.2343 0.6343 0.4259 0.105 Uiso 1.00 1 calc R . .
H(14) H 1.0095 0.7417 0.2983 0.110 Uiso 1.00 1 calc R . .
H(15) H 0.7280 0.5819 1.0785 0.119 Uiso 1.00 1 calc R . .
H(17) H 0.7505 1.0907 1.0599 0.132 Uiso 1.00 1 calc R . .
H(18) H 0.7220 0.8899 0.3448 0.110 Uiso 1.00 1 calc R . .
H(19A) H 1.4172 0.5599 0.5682 0.114 Uiso 1.00 1 calc R . .
H(19B) H 1.3774 0.4799 0.6869 0.114 Uiso 1.00 1 calc R . .
H(19C) H 1.4608 0.6584 0.6613 0.114 Uiso 1.00 1 calc R . .
H(20) H 0.7326 0.8236 1.1602 0.134 Uiso 1.00 1 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_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
O(1) C(4) 1.227(7) yes . .
O(3) N(2) 1.291(5) yes . .
N(2) C(7) 1.455(7) yes . .
N(2) C(10) 1.318(6) yes . .
N(6) C(4) 1.385(7) yes . .
N(6) C(16) 1.400(7) yes . .
N(6) C(19) 1.455(5) yes . .
N(21) C(11) 1.144(14) yes . .
C(4) C(10) 1.492(7) yes . .
C(5) C(9) 1.386(8) yes . .
C(5) C(10) 1.443(10) yes . .
C(5) C(16) 1.399(6) yes . .
C(7) C(8) 1.382(5) yes . .
C(7) C(12) 1.377(11) yes . .
C(8) C(11) 1.444(11) yes . .
C(8) C(15) 1.383(9) yes . .
C(9) C(18) 1.389(10) yes . .
C(12) C(17) 1.373(11) yes . .
C(13) C(14) 1.398(10) yes . .
C(13) C(16) 1.368(11) yes . .
C(14) C(18) 1.367(7) yes . .
C(15) C(20) 1.363(15) yes . .
C(17) C(20) 1.381(10) yes . .
C(9) H(9) 0.930 yes . .
C(12) H(12) 0.930 yes . .
C(13) H(13) 0.930 yes . .
C(14) H(14) 0.930 yes . .
C(15) H(15) 0.930 yes . .
C(17) H(17) 0.930 yes . .
C(18) H(18) 0.930 yes . .
C(19) H(19A) 0.960 yes . .
C(19) H(19B) 0.960 yes . .
C(19) H(19C) 0.960 yes . .
C(20) H(20) 0.930 yes . .

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(3) N(2) C(7) 115.0(4) yes . . .
O(3) N(2) C(10) 121.8(4) yes . . .
C(7) N(2) C(10) 123.1(4) yes . . .
C(4) N(6) C(16) 111.4(4) yes . . .
C(4) N(6) C(19) 122.1(4) yes . . .
C(16) N(6) C(19) 126.4(4) yes . . .
O(1) C(4) N(6) 125.8(4) yes . . .
O(1) C(4) C(10) 129.6(4) yes . . .
N(6) C(4) C(10) 104.5(4) yes . . .
C(9) C(5) C(10) 133.7(4) yes . . .
C(9) C(5) C(16) 119.9(5) yes . . .
C(10) C(5) C(16) 106.3(4) yes . . .
N(2) C(7) C(8) 119.9(4) yes . . .
N(2) C(7) C(12) 119.3(4) yes . . .
C(8) C(7) C(12) 120.6(5) yes . . .
C(7) C(8) C(11) 119.3(5) yes . . .
C(7) C(8) C(15) 119.6(5) yes . . .
C(11) C(8) C(15) 121.0(5) yes . . .
C(5) C(9) C(18) 118.1(5) yes . . .
N(2) C(10) C(4) 125.5(4) yes . . .
N(2) C(10) C(5) 126.4(4) yes . . .
C(4) C(10) C(5) 108.1(4) yes . . .
N(21) C(11) C(8) 179.2(6) yes . . .
C(7) C(12) C(17) 119.1(5) yes . . .
C(14) C(13) C(16) 117.6(5) yes . . .
C(13) C(14) C(18) 121.2(5) yes . . .
C(8) C(15) C(20) 119.8(5) yes . . .
N(6) C(16) C(5) 109.6(4) yes . . .
N(6) C(16) C(13) 128.5(4) yes . . .
C(5) C(16) C(13) 121.8(5) yes . . .
C(12) C(17) C(20) 120.5(7) yes . . .
C(9) C(18) C(14) 121.4(5) yes . . .
C(15) C(20) C(17) 120.4(7) yes . . .
C(5) C(9) H(9) 120.950 yes . . .
C(18) C(9) H(9) 120.951 yes . . .
C(7) C(12) H(12) 120.467 yes . . .
C(17) C(12) H(12) 120.476 yes . . .
C(14) C(13) H(13) 121.210 yes . . .
C(16) C(13) H(13) 121.217 yes . . .
C(13) C(14) H(14) 119.427 yes . . .
C(18) C(14) H(14) 119.417 yes . . .
C(8) C(15) H(15) 120.105 yes . . .
C(20) C(15) H(15) 120.105 yes . . .
C(12) C(17) H(17) 119.756 yes . . .
C(20) C(17) H(17) 119.761 yes . . .
C(9) C(18) H(18) 119.311 yes . . .
C(14) C(18) H(18) 119.319 yes . . .
N(6) C(19) H(19A) 109.468 yes . . .
N(6) C(19) H(19B) 109.475 yes . . .
N(6) C(19) H(19C) 109.470 yes . . .
H(19A) C(19) H(19B) 109.472 yes . . .
H(19A) C(19) H(19C) 109.468 yes . . .
H(19B) C(19) H(19C) 109.475 yes . . .
C(15) C(20) H(20) 119.792 yes . . .
C(17) C(20) H(20) 119.795 yes . . .

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(3) N(2) C(7) C(8) 109.8(5) no . . . .
O(3) N(2) C(7) C(12) -65.6(6) no . . . .
O(3) N(2) C(10) C(4) 175.3(4) no . . . .
O(3) N(2) C(10) C(5) -5.4(7) no . . . .
C(7) N(2) C(10) C(4) -5.9(6) no . . . .
C(7) N(2) C(10) C(5) 173.4(4) no . . . .
C(10) N(2) C(7) C(8) -69.0(6) no . . . .
C(10) N(2) C(7) C(12) 115.6(5) no . . . .
C(4) N(6) C(16) C(5) 0.2(5) no . . . .
C(4) N(6) C(16) C(13) 180(360) no . . . .
C(16) N(6) C(4) O(1) -178.7(4) no . . . .
C(16) N(6) C(4) C(10) 1.0(5) no . . . .
C(19) N(6) C(4) O(1) -0.5(7) no . . . .
C(19) N(6) C(4) C(10) 179.3(4) no . . . .
C(19) N(6) C(16) C(5) -178.0(4) no . . . .
C(19) N(6) C(16) C(13) 1.6(7) no . . . .
O(1) C(4) C(10) N(2) -2.7(7) no . . . .
O(1) C(4) C(10) C(5) 177.9(4) no . . . .
N(6) C(4) C(10) N(2) 177.6(4) no . . . .
N(6) C(4) C(10) C(5) -1.7(5) no . . . .
C(9) C(5) C(10) N(2) 3.3(8) no . . . .
C(9) C(5) C(10) C(4) -177.4(5) no . . . .
C(10) C(5) C(9) C(18) -179.3(5) no . . . .
C(9) C(5) C(16) N(6) 178.1(4) no . . . .
C(9) C(5) C(16) C(13) -1.6(7) no . . . .
C(16) C(5) C(9) C(18) 1.6(7) no . . . .
C(10) C(5) C(16) N(6) -1.3(5) no . . . .
C(10) C(5) C(16) C(13) 179.0(4) no . . . .
C(16) C(5) C(10) N(2) -177.5(4) no . . . .
C(16) C(5) C(10) C(4) 1.9(5) no . . . .
N(2) C(7) C(8) C(11) 2.0(7) no . . . .
N(2) C(7) C(8) C(15) -175.5(5) no . . . .
N(2) C(7) C(12) C(17) 176.3(5) no . . . .
C(8) C(7) C(12) C(17) 0.9(8) no . . . .
C(12) C(7) C(8) C(11) 177.3(5) no . . . .
C(12) C(7) C(8) C(15) -0.1(8) no . . . .
C(7) C(8) C(11) N(21) 28(53) no . . . .
C(7) C(8) C(15) C(20) -0.6(8) no . . . .
C(11) C(8) C(15) C(20) -178.0(6) no . . . .
C(15) C(8) C(11) N(21) -155(318) no . . . .
C(5) C(9) C(18) C(14) -0.8(8) no . . . .
C(7) C(12) C(17) C(20) -0.9(9) no . . . .
C(14) C(13) C(16) N(6) -178.8(5) no . . . .
C(14) C(13) C(16) C(5) 0.8(7) no . . . .
C(16) C(13) C(14) C(18) 0.0(8) no . . . .
C(13) C(14) C(18) C(9) 0.0(9) no . . . .
C(8) C(15) C(20) C(17) 0.5(9) no . . . .
C(12) C(17) C(20) C(15) 0.3(10) 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
O(1) N(2) 3.043(5) yes . .
O(1) C(5) 3.574(7) yes . .
O(1) C(7) 2.923(5) yes . .
O(1) C(8) 3.050(6) yes . .
O(1) C(11) 3.243(9) yes . .
O(1) C(16) 3.481(8) yes . .
O(1) C(19) 2.887(7) yes . .
O(3) C(5) 2.857(6) yes . .
O(3) C(8) 3.315(4) yes . .
O(3) C(9) 2.986(7) yes . .
O(3) C(12) 2.968(9) yes . .
N(2) N(6) 3.550(5) yes . .
N(2) N(21) 3.510(6) yes . .
N(2) C(9) 3.185(8) yes . .
N(2) C(11) 2.815(5) yes . .
N(2) C(16) 3.553(7) yes . .
N(6) C(9) 3.592(6) yes . .
N(21) C(7) 3.476(12) yes . .
N(21) C(10) 3.513(9) yes . .
N(21) C(15) 3.511(14) yes . .
C(4) C(7) 2.981(7) yes . .
C(4) C(8) 3.345(7) yes . .
C(4) C(11) 3.269(9) yes . .
C(5) C(14) 2.754(9) yes . .
C(7) C(20) 2.742(9) yes . .
C(8) C(10) 3.147(7) yes . .
C(8) C(17) 2.748(12) yes . .
C(9) C(13) 2.813(7) yes . .
C(10) C(11) 3.109(7) yes . .
C(10) C(12) 3.453(10) yes . .
C(10) C(13) 3.588(9) yes . .
C(12) C(15) 2.767(7) yes . .
C(13) C(19) 3.118(11) yes . .
C(16) C(18) 2.739(8) yes . .
O(1) C(15) 3.418(6) yes . 2_767
O(1) C(17) 3.46(3) yes . 2_777
O(3) C(18) 3.339(16) yes . 2_676
N(21) C(12) 3.359(7) yes . 1_545
N(21) C(14) 3.523(10) yes . 2_766
N(21) C(19) 3.592(13) yes . 1_455
C(9) C(16) 3.43(2) yes . 2_776
C(10) C(14) 3.515(20) yes . 2_776
C(10) C(18) 3.57(2) yes . 2_776
C(12) N(21) 3.359(7) yes . 1_565
C(12) C(17) 3.56(2) yes . 2_677
C(12) C(17) 3.59(3) yes . 2_777
C(12) C(20) 3.531(18) yes . 2_677
C(14) N(21) 3.523(10) yes . 2_766
C(14) C(10) 3.51(2) yes . 2_776
C(15) O(1) 3.418(6) yes . 2_767
C(16) C(9) 3.43(2) yes . 2_776
C(17) O(1) 3.46(3) yes . 2_777
C(17) C(12) 3.56(2) yes . 2_677
C(17) C(12) 3.59(3) yes . 2_777
C(17) C(17) 3.58(3) yes . 2_677
C(17) C(17) 3.55(2) yes . 2_777
C(18) O(3) 3.339(18) yes . 2_676
C(18) C(10) 3.57(2) yes . 2_776
C(19) N(21) 3.592(10) yes . 1_655
C(20) C(12) 3.531(18) yes . 2_677
O(1) H(19B) 2.8735 yes . .
O(1) H(19C) 2.8789 yes . .
O(3) H(9) 2.4895 yes . .
O(3) H(12) 2.9050 yes . .
N(2) H(9) 3.0563 yes . .
N(2) H(12) 2.6041 yes . .
N(6) H(13) 2.7390 yes . .
N(21) H(15) 3.4899 yes . .
C(4) H(19A) 3.2597 yes . .
C(4) H(19B) 2.7276 yes . .
C(4) H(19C) 2.7281 yes . .
C(5) H(13) 3.2609 yes . .
C(5) H(18) 3.2202 yes . .
C(7) H(15) 3.2300 yes . .
C(7) H(17) 3.2113 yes . .
C(8) H(12) 3.2372 yes . .
C(8) H(20) 3.2149 yes . .
C(9) H(14) 3.2354 yes . .
C(10) H(9) 2.8726 yes . .
C(10) H(12) 3.5660 yes . .
C(11) H(15) 2.6290 yes . .
C(12) H(20) 3.2263 yes . .
C(13) H(18) 3.2415 yes . .
C(13) H(19A) 2.7294 yes . .
C(14) H(9) 3.2418 yes . .
C(15) H(17) 3.2157 yes . .
C(16) H(9) 3.2566 yes . .
C(16) H(14) 3.2065 yes . .
C(16) H(19A) 2.6158 yes . .
C(16) H(19B) 3.1563 yes . .
C(16) H(19C) 3.1362 yes . .
C(17) H(15) 3.2204 yes . .
C(18) H(13) 3.2487 yes . .
C(19) H(13) 2.8998 yes . .
C(20) H(12) 3.2314 yes . .
H(9) H(18) 2.3221 yes . .
H(12) H(17) 2.3063 yes . .
H(13) H(14) 2.3365 yes . .
H(13) H(19A) 2.2571 yes . .
H(13) H(19B) 3.5332 yes . .
H(13) H(19C) 3.5223 yes . .
H(14) H(18) 2.2792 yes . .
H(15) H(20) 2.2911 yes . .
H(17) H(20) 2.3043 yes . .
O(1) H(15) 2.5448 yes . 2_767
O(1) H(17) 2.5724 yes . 2_777
O(3) H(9) 3.4572 yes . 2_676
O(3) H(18) 2.4888 yes . 2_676
O(3) H(19C) 2.8733 yes . 1_455
O(3) H(20) 3.1485 yes . 2_677
N(2) H(14) 3.5328 yes . 2_776
N(2) H(19C) 3.2242 yes . 1_455
N(21) H(12) 2.4716 yes . 1_545
N(21) H(13) 3.3686 yes . 2_766
N(21) H(14) 2.7399 yes . 2_766
N(21) H(15) 3.3600 yes . 2_667
N(21) H(19B) 3.1466 yes . 1_455
N(21) H(19C) 3.1564 yes . 1_455
C(4) H(15) 3.4160 yes . 2_767
C(4) H(17) 3.5422 yes . 2_777
C(4) H(18) 3.4211 yes . 2_776
C(5) H(19C) 3.4496 yes . 1_455
C(7) H(17) 3.5904 yes . 2_677
C(9) H(9) 3.0369 yes . 2_676
C(9) H(19C) 3.2939 yes . 1_455
C(10) H(19C) 3.4854 yes . 1_455
C(11) H(12) 3.4012 yes . 1_545
C(11) H(15) 3.5450 yes . 2_667
C(11) H(19C) 3.3851 yes . 1_455
C(12) H(14) 3.5496 yes . 2_776
C(12) H(17) 3.4736 yes . 2_777
C(13) H(9) 3.5898 yes . 2_776
C(14) H(12) 3.5550 yes . 2_776
C(14) H(19B) 3.4923 yes . 2_766
C(14) H(20) 3.2243 yes . 1_554
C(16) H(9) 3.4812 yes . 2_776
C(18) H(9) 3.5649 yes . 2_676
C(18) H(19B) 3.3620 yes . 2_766
C(18) H(20) 3.1267 yes . 1_554
C(19) H(13) 3.1656 yes . 2_866
C(19) H(19A) 3.1912 yes . 2_866
C(20) H(12) 3.4809 yes . 2_677
C(20) H(14) 3.3515 yes . 1_556
C(20) H(18) 3.3661 yes . 1_556
H(9) O(3) 3.4572 yes . 2_676
H(9) C(9) 3.0369 yes . 2_676
H(9) C(13) 3.5898 yes . 2_776
H(9) C(16) 3.4812 yes . 2_776
H(9) C(18) 3.5649 yes . 2_676
H(9) H(9) 2.1912 yes . 2_676
H(9) H(18) 3.2426 yes . 2_676
H(9) H(19A) 3.5136 yes . 1_455
H(9) H(19C) 3.0051 yes . 1_455
H(12) N(21) 2.4716 yes . 1_565
H(12) C(11) 3.4012 yes . 1_565
H(12) C(14) 3.5550 yes . 2_776
H(12) C(20) 3.4809 yes . 2_677
H(12) H(14) 2.8188 yes . 2_776
H(12) H(20) 3.4916 yes . 2_677
H(13) N(21) 3.3686 yes . 2_766
H(13) C(19) 3.1656 yes . 2_866
H(13) H(19A) 2.7122 yes . 2_866
H(13) H(19B) 3.0752 yes . 2_866
H(13) H(19C) 3.1960 yes . 2_866
H(14) N(2) 3.5328 yes . 2_776
H(14) N(21) 2.7399 yes . 2_766
H(14) C(12) 3.5496 yes . 2_776
H(14) C(20) 3.3515 yes . 1_554
H(14) H(12) 2.8188 yes . 2_776
H(14) H(19B) 3.3819 yes . 2_766
H(14) H(20) 2.6675 yes . 1_554
H(15) O(1) 2.5448 yes . 2_767
H(15) N(21) 3.3600 yes . 2_667
H(15) C(4) 3.4160 yes . 2_767
H(15) C(11) 3.5450 yes . 2_667
H(15) H(19B) 3.0006 yes . 2_767
H(17) O(1) 2.5724 yes . 2_777
H(17) C(4) 3.5422 yes . 2_777
H(17) C(7) 3.5904 yes . 2_677
H(17) C(12) 3.4736 yes . 2_777
H(18) O(3) 2.4888 yes . 2_676
H(18) C(4) 3.4211 yes . 2_776
H(18) C(20) 3.3661 yes . 1_554
H(18) H(9) 3.2426 yes . 2_676
H(18) H(19B) 3.1530 yes . 2_766
H(18) H(20) 2.4648 yes . 1_554
H(19A) C(19) 3.1912 yes . 2_866
H(19A) H(9) 3.5136 yes . 1_655
H(19A) H(13) 2.7122 yes . 2_866
H(19A) H(19A) 2.2641 yes . 2_866
H(19A) H(19B) 3.4869 yes . 2_866
H(19A) H(19C) 3.5831 yes . 2_866
H(19B) N(21) 3.1466 yes . 1_655
H(19B) C(14) 3.4923 yes . 2_766
H(19B) C(18) 3.3620 yes . 2_766
H(19B) H(13) 3.0752 yes . 2_866
H(19B) H(14) 3.3819 yes . 2_766
H(19B) H(15) 3.0006 yes . 2_767
H(19B) H(18) 3.1530 yes . 2_766
H(19B) H(19A) 3.4869 yes . 2_866
H(19B) H(20) 2.9929 yes . 2_767
H(19C) O(3) 2.8733 yes . 1_655
H(19C) N(2) 3.2242 yes . 1_655
H(19C) N(21) 3.1564 yes . 1_655
H(19C) C(5) 3.4496 yes . 1_655
H(19C) C(9) 3.2939 yes . 1_655
H(19C) C(10) 3.4854 yes . 1_655
H(19C) C(11) 3.3851 yes . 1_655
H(19C) H(9) 3.0051 yes . 1_655
H(19C) H(13) 3.1960 yes . 2_866
H(19C) H(19A) 3.5831 yes . 2_866
H(20) O(3) 3.1485 yes . 2_677
H(20) C(14) 3.2243 yes . 1_556
H(20) C(18) 3.1267 yes . 1_556
H(20) H(12) 3.4916 yes . 2_677
H(20) H(14) 2.6675 yes . 1_556
H(20) H(18) 2.4648 yes . 1_556
H(20) H(19B) 2.9929 yes . 2_767

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

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