# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_DABP1
_database_code_depnum_ccdc_archive 'CCDC 1565206'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H23 N3 O2'
_chemical_formula_moiety         'C29 H23 N3 O2'
_chemical_formula_weight         445.52
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3698(2)
_cell_length_b                   10.7294(3)
_cell_length_c                   27.0518(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.5158(9)
_cell_angle_gamma                90.0000
_cell_volume                     2138.97(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21471
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936.00
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.998

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35969
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_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             4898
_reflns_number_gt                3582
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1854
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4898
_refine_ls_number_parameters     309
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1056P)²+0.5301P] 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         0.630
_refine_diff_density_min         -0.380
_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 0.4665(2) 0.06020(13) 0.39253(6) 0.0421(4) Uani 1.0 4 d . . .
O2 O 0.3913(2) 0.41115(15) 0.29874(5) 0.0436(4) Uani 1.0 4 d . . .
N1 N 0.4059(3) 0.21823(15) 0.33627(6) 0.0351(4) Uani 1.0 4 d . . .
N2 N 0.8549(2) 0.74638(15) 0.52996(6) 0.0326(4) Uani 1.0 4 d . . .
N3 N 0.8917(2) 0.53795(16) 0.58735(6) 0.0311(4) Uani 1.0 4 d . . .
C1 C 0.4728(3) 0.16938(18) 0.38065(7) 0.0323(5) Uani 1.0 4 d . . .
C2 C 0.5526(3) 0.27645(17) 0.40864(7) 0.0273(4) Uani 1.0 4 d . . .
C3 C 0.6304(3) 0.27957(16) 0.45648(7) 0.0258(4) Uani 1.0 4 d . . .
C4 C 0.6462(3) 0.17276(17) 0.48815(7) 0.0293(4) Uani 1.0 4 d . . .
C5 C 0.7178(3) 0.18340(18) 0.53412(7) 0.0307(4) Uani 1.0 4 d . . .
C6 C 0.7800(3) 0.30079(17) 0.55283(7) 0.0277(4) Uani 1.0 4 d . . .
C7 C 0.8551(3) 0.31713(19) 0.60027(7) 0.0328(5) Uani 1.0 4 d . . .
C8 C 0.9074(3) 0.4342(2) 0.61499(7) 0.0338(5) Uani 1.0 4 d . . .
C9 C 0.8215(3) 0.52480(17) 0.54174(6) 0.0262(4) Uani 1.0 4 d . . .
C10 C 0.7646(3) 0.40835(16) 0.52239(6) 0.0244(4) Uani 1.0 4 d . . .
C11 C 0.6891(2) 0.39753(15) 0.47370(6) 0.0229(4) Uani 1.0 4 d . . .
C12 C 0.6716(3) 0.50633(16) 0.44356(6) 0.0239(4) Uani 1.0 4 d . . .
C13 C 0.7297(3) 0.62409(16) 0.46240(7) 0.0253(4) Uani 1.0 4 d . . .
C14 C 0.8031(3) 0.63669(17) 0.51089(7) 0.0266(4) Uani 1.0 4 d . . .
C15 C 0.8371(3) 0.84720(18) 0.50084(8) 0.0369(5) Uani 1.0 4 d . . .
C16 C 0.7694(3) 0.84537(18) 0.45338(8) 0.0358(5) Uani 1.0 4 d . . .
C17 C 0.7119(3) 0.73252(17) 0.43275(7) 0.0305(5) Uani 1.0 4 d . . .
C18 C 0.6356(3) 0.72180(18) 0.38403(8) 0.0346(5) Uani 1.0 4 d . . .
C19 C 0.5788(3) 0.61088(18) 0.36616(7) 0.0321(5) Uani 1.0 4 d . . .
C20 C 0.5939(3) 0.49953(17) 0.39552(6) 0.0266(4) Uani 1.0 4 d . . .
C21 C 0.5340(3) 0.38129(17) 0.37972(7) 0.0278(4) Uani 1.0 4 d . . .
C22 C 0.4367(3) 0.34546(19) 0.33308(7) 0.0334(5) Uani 1.0 4 d . . .
C23 C 0.3102(3) 0.1428(3) 0.29856(8) 0.0416(6) Uani 1.0 4 d . . .
C24 C 0.1129(3) 0.1828(3) 0.29261(8) 0.0411(5) Uani 1.0 4 d . . .
C25 C 0.0058(3) 0.1948(3) 0.34062(8) 0.0434(6) Uani 1.0 4 d . . .
C26 C -0.0153(4) 0.0761(3) 0.36858(10) 0.0605(7) Uani 1.0 4 d . . .
C27 C 0.4075(4) 0.1509(3) 0.24783(9) 0.0567(7) Uani 1.0 4 d . . .
C28 C 0.6071(4) 0.1176(3) 0.24797(10) 0.0664(9) Uani 1.0 4 d . . .
C29 C 0.6451(5) -0.0159(4) 0.25876(16) 0.0963(13) Uani 1.0 4 d . . .
H4 H 0.6059 0.0937 0.4767 0.0351 Uiso 1.0 4 calc R . .
H5 H 0.7270 0.1114 0.5545 0.0368 Uiso 1.0 4 calc R . .
H7 H 0.8695 0.2480 0.6219 0.0394 Uiso 1.0 4 calc R . .
H8 H 0.9587 0.4426 0.6472 0.0405 Uiso 1.0 4 calc R . .
H15 H 0.8739 0.9253 0.5140 0.0443 Uiso 1.0 4 calc R . .
H16 H 0.7618 0.9202 0.4347 0.0430 Uiso 1.0 4 calc R . .
H18 H 0.6248 0.7941 0.3639 0.0415 Uiso 1.0 4 calc R . .
H19 H 0.5283 0.6063 0.3338 0.0385 Uiso 1.0 4 calc R . .
H23 H 0.3121 0.0539 0.3096 0.0499 Uiso 1.0 4 calc R . .
H24A H 0.0503 0.1216 0.2710 0.0493 Uiso 1.0 4 calc R . .
H24B H 0.1099 0.2642 0.2754 0.0493 Uiso 1.0 4 calc R . .
H25A H 0.0675 0.2563 0.3622 0.0521 Uiso 1.0 4 calc R . .
H25B H -0.1164 0.2279 0.3326 0.0521 Uiso 1.0 4 calc R . .
H26A H -0.0786 0.0149 0.3478 0.0726 Uiso 1.0 4 calc R . .
H26B H -0.0858 0.0916 0.3985 0.0726 Uiso 1.0 4 calc R . .
H26C H 0.1047 0.0439 0.3778 0.0726 Uiso 1.0 4 calc R . .
H27A H 0.3438 0.0948 0.2243 0.0681 Uiso 1.0 4 calc R . .
H27B H 0.3943 0.2369 0.2351 0.0681 Uiso 1.0 4 calc R . .
H28A H 0.6580 0.1385 0.2153 0.0796 Uiso 1.0 4 calc R . .
H28B H 0.6704 0.1695 0.2730 0.0796 Uiso 1.0 4 calc R . .
H29A H 0.5860 -0.0682 0.2337 0.1156 Uiso 1.0 4 calc R . .
H29B H 0.5981 -0.0371 0.2915 0.1156 Uiso 1.0 4 calc R . .
H29C H 0.7764 -0.0302 0.2583 0.1156 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_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 C1 1.216(3) yes . .
O2 C22 1.211(3) yes . .
N1 C1 1.396(3) yes . .
N1 C22 1.387(3) yes . .
N1 C23 1.476(3) yes . .
N2 C14 1.339(3) yes . .
N2 C15 1.344(3) yes . .
N3 C8 1.346(3) yes . .
N3 C9 1.341(3) yes . .
C1 C2 1.494(3) yes . .
C2 C3 1.411(3) yes . .
C2 C21 1.376(3) yes . .
C3 C4 1.435(3) yes . .
C3 C11 1.415(3) yes . .
C4 C5 1.351(3) yes . .
C5 C6 1.431(3) yes . .
C6 C7 1.404(3) yes . .
C6 C10 1.422(3) yes . .
C7 C8 1.372(3) yes . .
C9 C10 1.417(3) yes . .
C9 C14 1.468(3) yes . .
C10 C11 1.430(3) yes . .
C11 C12 1.429(3) yes . .
C12 C13 1.427(3) yes . .
C12 C20 1.417(3) yes . .
C13 C14 1.421(3) yes . .
C13 C17 1.418(3) yes . .
C15 C16 1.373(3) yes . .
C16 C17 1.397(3) yes . .
C17 C18 1.433(3) yes . .
C18 C19 1.350(3) yes . .
C19 C20 1.438(3) yes . .
C20 C21 1.409(3) yes . .
C21 C22 1.496(3) yes . .
C23 C24 1.523(3) yes . .
C23 C27 1.556(4) yes . .
C24 C25 1.531(3) yes . .
C25 C26 1.490(4) yes . .
C27 C28 1.514(4) yes . .
C28 C29 1.488(5) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C23 H23 1.000 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 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 C22 111.51(16) yes . . .
C1 N1 C23 123.46(17) yes . . .
C22 N1 C23 125.01(17) yes . . .
C14 N2 C15 117.10(17) yes . . .
C8 N3 C9 117.05(17) yes . . .
O1 C1 N1 125.12(18) yes . . .
O1 C1 C2 128.52(18) yes . . .
N1 C1 C2 106.35(16) yes . . .
C1 C2 C3 129.65(17) yes . . .
C1 C2 C21 107.67(16) yes . . .
C3 C2 C21 122.66(17) yes . . .
C2 C3 C4 123.97(17) yes . . .
C2 C3 C11 116.34(16) yes . . .
C4 C3 C11 119.66(17) yes . . .
C3 C4 C5 120.72(17) yes . . .
C4 C5 C6 121.40(18) yes . . .
C5 C6 C7 123.75(18) yes . . .
C5 C6 C10 119.07(17) yes . . .
C7 C6 C10 117.18(17) yes . . .
C6 C7 C8 119.15(18) yes . . .
N3 C8 C7 125.00(18) yes . . .
N3 C9 C10 122.90(17) yes . . .
N3 C9 C14 118.04(17) yes . . .
C10 C9 C14 119.06(15) yes . . .
C6 C10 C9 118.69(15) yes . . .
C6 C10 C11 119.74(16) yes . . .
C9 C10 C11 121.56(15) yes . . .
C3 C11 C10 119.42(16) yes . . .
C3 C11 C12 121.13(15) yes . . .
C10 C11 C12 119.44(15) yes . . .
C11 C12 C13 119.63(15) yes . . .
C11 C12 C20 120.98(16) yes . . .
C13 C12 C20 119.38(16) yes . . .
C12 C13 C14 121.64(16) yes . . .
C12 C13 C17 119.90(17) yes . . .
C14 C13 C17 118.46(16) yes . . .
N2 C14 C9 118.37(17) yes . . .
N2 C14 C13 122.96(17) yes . . .
C9 C14 C13 118.67(16) yes . . .
N2 C15 C16 124.70(19) yes . . .
C15 C16 C17 119.47(18) yes . . .
C13 C17 C16 117.30(18) yes . . .
C13 C17 C18 119.19(17) yes . . .
C16 C17 C18 123.50(18) yes . . .
C17 C18 C19 121.20(18) yes . . .
C18 C19 C20 120.83(18) yes . . .
C12 C20 C19 119.48(16) yes . . .
C12 C20 C21 116.60(16) yes . . .
C19 C20 C21 123.92(16) yes . . .
C2 C21 C20 122.29(17) yes . . .
C2 C21 C22 108.30(16) yes . . .
C20 C21 C22 129.35(17) yes . . .
O2 C22 N1 125.22(18) yes . . .
O2 C22 C21 128.64(19) yes . . .
N1 C22 C21 106.14(16) yes . . .
N1 C23 C24 111.64(18) yes . . .
N1 C23 C27 110.96(18) yes . . .
C24 C23 C27 109.77(18) yes . . .
C23 C24 C25 115.66(18) yes . . .
C24 C25 C26 114.6(2) yes . . .
C23 C27 C28 116.1(2) yes . . .
C27 C28 C29 114.1(3) yes . . .
C3 C4 H4 119.647 no . . .
C5 C4 H4 119.629 no . . .
C4 C5 H5 119.299 no . . .
C6 C5 H5 119.303 no . . .
C6 C7 H7 120.426 no . . .
C8 C7 H7 120.419 no . . .
N3 C8 H8 117.498 no . . .
C7 C8 H8 117.498 no . . .
N2 C15 H15 117.643 no . . .
C16 C15 H15 117.660 no . . .
C15 C16 H16 120.263 no . . .
C17 C16 H16 120.265 no . . .
C17 C18 H18 119.395 no . . .
C19 C18 H18 119.400 no . . .
C18 C19 H19 119.587 no . . .
C20 C19 H19 119.585 no . . .
N1 C23 H23 108.111 no . . .
C24 C23 H23 108.114 no . . .
C27 C23 H23 108.118 no . . .
C23 C24 H24A 108.364 no . . .
C23 C24 H24B 108.366 no . . .
C25 C24 H24A 108.365 no . . .
C25 C24 H24B 108.361 no . . .
H24A C24 H24B 107.440 no . . .
C24 C25 H25A 108.623 no . . .
C24 C25 H25B 108.620 no . . .
C26 C25 H25A 108.623 no . . .
C26 C25 H25B 108.624 no . . .
H25A C25 H25B 107.579 no . . .
C25 C26 H26A 109.473 no . . .
C25 C26 H26B 109.466 no . . .
C25 C26 H26C 109.474 no . . .
H26A C26 H26B 109.474 no . . .
H26A C26 H26C 109.475 no . . .
H26B C26 H26C 109.465 no . . .
C23 C27 H27A 108.255 no . . .
C23 C27 H27B 108.265 no . . .
C28 C27 H27A 108.257 no . . .
C28 C27 H27B 108.258 no . . .
H27A C27 H27B 107.378 no . . .
C27 C28 H28A 108.723 no . . .
C27 C28 H28B 108.713 no . . .
C29 C28 H28A 108.720 no . . .
C29 C28 H28B 108.716 no . . .
H28A C28 H28B 107.631 no . . .
C28 C29 H29A 109.466 no . . .
C28 C29 H29B 109.472 no . . .
C28 C29 H29C 109.467 no . . .
H29A C29 H29B 109.476 no . . .
H29A C29 H29C 109.465 no . . .
H29B C29 H29C 109.480 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 C22 O2 -179.38(17) no . . . .
C1 N1 C22 C21 0.5(2) no . . . .
C22 N1 C1 O1 -178.69(17) no . . . .
C22 N1 C1 C2 0.5(2) no . . . .
C1 N1 C23 C24 114.57(19) no . . . .
C1 N1 C23 C27 -122.63(18) no . . . .
C23 N1 C1 O1 2.9(3) no . . . .
C23 N1 C1 C2 -177.86(15) no . . . .
C22 N1 C23 C24 -63.6(3) no . . . .
C22 N1 C23 C27 59.2(3) no . . . .
C23 N1 C22 O2 -1.0(3) no . . . .
C23 N1 C22 C21 178.85(15) no . . . .
C14 N2 C15 C16 0.2(3) no . . . .
C15 N2 C14 C9 179.77(15) no . . . .
C15 N2 C14 C13 -0.8(3) no . . . .
C8 N3 C9 C10 0.2(3) no . . . .
C8 N3 C9 C14 -179.98(14) no . . . .
C9 N3 C8 C7 -0.9(3) no . . . .
O1 C1 C2 C3 -4.1(4) no . . . .
O1 C1 C2 C21 177.75(18) no . . . .
N1 C1 C2 C3 176.71(15) no . . . .
N1 C1 C2 C21 -1.42(19) no . . . .
C1 C2 C3 C4 -0.1(3) no . . . .
C1 C2 C3 C11 -177.80(16) no . . . .
C1 C2 C21 C20 179.29(15) no . . . .
C1 C2 C21 C22 1.72(19) no . . . .
C3 C2 C21 C20 1.0(3) no . . . .
C3 C2 C21 C22 -176.57(15) no . . . .
C21 C2 C3 C4 177.83(15) no . . . .
C21 C2 C3 C11 0.1(3) no . . . .
C2 C3 C4 C5 -178.15(15) no . . . .
C2 C3 C11 C10 178.25(14) no . . . .
C2 C3 C11 C12 -0.7(3) no . . . .
C4 C3 C11 C10 0.4(3) no . . . .
C4 C3 C11 C12 -178.58(14) no . . . .
C11 C3 C4 C5 -0.5(3) no . . . .
C3 C4 C5 C6 0.0(3) no . . . .
C4 C5 C6 C7 179.89(16) no . . . .
C4 C5 C6 C10 0.5(3) no . . . .
C5 C6 C7 C8 -178.74(15) no . . . .
C5 C6 C10 C9 178.12(14) no . . . .
C5 C6 C10 C11 -0.5(3) no . . . .
C7 C6 C10 C9 -1.3(3) no . . . .
C7 C6 C10 C11 -179.98(14) no . . . .
C10 C6 C7 C8 0.7(3) no . . . .
C6 C7 C8 N3 0.5(3) no . . . .
N3 C9 C10 C6 0.9(3) no . . . .
N3 C9 C10 C11 179.58(14) no . . . .
N3 C9 C14 N2 -0.8(3) no . . . .
N3 C9 C14 C13 179.71(14) no . . . .
C10 C9 C14 N2 179.00(14) no . . . .
C10 C9 C14 C13 -0.4(3) no . . . .
C14 C9 C10 C6 -178.91(13) no . . . .
C14 C9 C10 C11 -0.3(3) no . . . .
C6 C10 C11 C3 0.1(3) no . . . .
C6 C10 C11 C12 179.11(14) no . . . .
C9 C10 C11 C3 -178.53(14) no . . . .
C9 C10 C11 C12 0.5(3) no . . . .
C3 C11 C12 C13 179.02(14) no . . . .
C3 C11 C12 C20 0.3(3) no . . . .
C10 C11 C12 C13 0.0(3) no . . . .
C10 C11 C12 C20 -178.65(13) no . . . .
C11 C12 C13 C14 -0.8(3) no . . . .
C11 C12 C13 C17 -179.71(13) no . . . .
C11 C12 C20 C19 -179.86(13) no . . . .
C11 C12 C20 C21 0.7(3) no . . . .
C13 C12 C20 C19 1.5(3) no . . . .
C13 C12 C20 C21 -177.98(14) no . . . .
C20 C12 C13 C14 177.95(14) no . . . .
C20 C12 C13 C17 -1.0(3) no . . . .
C12 C13 C14 N2 -178.46(15) no . . . .
C12 C13 C14 C9 1.0(3) no . . . .
C12 C13 C17 C16 179.37(14) no . . . .
C12 C13 C17 C18 -0.1(3) no . . . .
C14 C13 C17 C16 0.4(3) no . . . .
C14 C13 C17 C18 -179.06(14) no . . . .
C17 C13 C14 N2 0.5(3) no . . . .
C17 C13 C14 C9 179.92(14) no . . . .
N2 C15 C16 C17 0.7(3) no . . . .
C15 C16 C17 C13 -0.9(3) no . . . .
C15 C16 C17 C18 178.49(16) no . . . .
C13 C17 C18 C19 0.7(3) no . . . .
C16 C17 C18 C19 -178.68(17) no . . . .
C17 C18 C19 C20 -0.3(3) no . . . .
C18 C19 C20 C12 -0.8(3) no . . . .
C18 C19 C20 C21 178.56(16) no . . . .
C12 C20 C21 C2 -1.4(3) no . . . .
C12 C20 C21 C22 175.65(15) no . . . .
C19 C20 C21 C2 179.22(15) no . . . .
C19 C20 C21 C22 -3.8(3) no . . . .
C2 C21 C22 O2 178.46(18) no . . . .
C2 C21 C22 N1 -1.43(19) no . . . .
C20 C21 C22 O2 1.1(4) no . . . .
C20 C21 C22 N1 -178.77(17) no . . . .
N1 C23 C24 C25 -49.4(3) no . . . .
N1 C23 C27 C28 54.4(3) no . . . .
C24 C23 C27 C28 178.25(19) no . . . .
C27 C23 C24 C25 -172.91(18) no . . . .
C23 C24 C25 C26 -63.1(3) no . . . .
C23 C27 C28 C29 67.1(3) 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 C3 3.155(3) no . .
O1 C4 3.137(3) no . .
O1 C21 3.498(3) no . .
O1 C22 3.464(3) no . .
O1 C23 2.919(3) no . .
O2 C1 3.461(3) no . .
O2 C2 3.504(3) no . .
O2 C19 3.128(3) no . .
O2 C20 3.148(3) no . .
O2 C23 2.940(3) no . .
O2 C24 3.199(3) no . .
O2 C27 3.117(4) no . .
N1 C25 2.963(3) no . .
N1 C26 3.574(4) no . .
N1 C28 3.022(4) no . .
N2 N3 2.734(3) no . .
N2 C17 2.828(3) no . .
N3 C6 2.830(3) no . .
C1 C4 3.166(3) no . .
C1 C24 3.552(3) no . .
C2 C12 2.780(3) no . .
C3 C6 2.830(3) no . .
C3 C20 2.890(3) no . .
C4 C10 2.827(3) no . .
C5 C11 2.826(3) no . .
C7 C9 2.743(3) no . .
C8 C10 2.723(3) no . .
C9 C12 2.874(3) no . .
C10 C13 2.837(3) no . .
C11 C14 2.879(3) no . .
C11 C21 2.784(3) no . .
C12 C18 2.829(3) no . .
C13 C15 2.725(3) no . .
C13 C19 2.825(3) no . .
C14 C16 2.736(3) no . .
C17 C20 2.829(3) no . .
C19 C22 3.161(3) no . .
C22 C24 3.145(3) no . .
C22 C25 3.571(3) no . .
C22 C27 3.117(4) no . .
C22 C28 3.593(4) no . .
C23 C26 3.152(4) no . .
C23 C29 3.194(5) no . .
O1 C5 3.558(3) no . 3_656
O1 C16 3.597(3) no . 1_545
N2 C1 3.550(3) no . 3_666
N2 C2 3.454(3) no . 3_666
N2 C6 3.553(3) no . 3_766
N2 C10 3.563(3) no . 3_766
N2 C26 3.535(4) no . 3_666
N3 C11 3.584(3) no . 3_766
N3 C12 3.366(3) no . 3_766
N3 C13 3.562(3) no . 3_766
N3 C21 3.382(3) no . 3_666
N3 C22 3.486(3) no . 3_666
N3 C25 3.545(3) no . 3_666
C1 N2 3.550(3) no . 3_666
C2 N2 3.454(3) no . 3_666
C2 C14 3.547(3) no . 3_666
C3 C14 3.441(3) no . 3_666
C4 C15 3.583(3) no . 3_666
C4 C16 3.465(3) no . 3_666
C4 C17 3.561(3) no . 3_666
C5 O1 3.558(3) no . 3_656
C5 C15 3.438(3) no . 3_766
C5 C17 3.420(3) no . 3_666
C5 C18 3.581(3) no . 3_666
C6 N2 3.553(3) no . 3_766
C6 C14 3.600(3) no . 3_766
C6 C15 3.559(3) no . 3_766
C6 C18 3.529(3) no . 3_666
C6 C19 3.578(3) no . 3_666
C7 C13 3.568(3) no . 3_766
C7 C16 3.588(3) no . 3_766
C7 C17 3.364(3) no . 3_766
C7 C19 3.421(3) no . 3_666
C8 C12 3.554(3) no . 3_766
C8 C13 3.468(3) no . 3_766
C8 C17 3.578(3) no . 3_766
C9 C9 3.523(3) no . 3_766
C9 C10 3.595(3) no . 3_766
C9 C14 3.572(3) no . 3_766
C9 C20 3.524(3) no . 3_666
C9 C21 3.534(3) no . 3_666
C10 N2 3.563(3) no . 3_766
C10 C9 3.595(3) no . 3_766
C10 C12 3.475(3) no . 3_666
C10 C14 3.354(3) no . 3_766
C11 N3 3.584(3) no . 3_766
C11 C13 3.559(3) no . 3_666
C12 N3 3.366(3) no . 3_766
C12 C8 3.554(3) no . 3_766
C12 C10 3.475(3) no . 3_666
C13 N3 3.562(3) no . 3_766
C13 C7 3.568(3) no . 3_766
C13 C8 3.468(3) no . 3_766
C13 C11 3.559(3) no . 3_666
C14 C2 3.547(3) no . 3_666
C14 C3 3.441(3) no . 3_666
C14 C6 3.600(3) no . 3_766
C14 C9 3.572(3) no . 3_766
C14 C10 3.354(3) no . 3_766
C15 C4 3.583(3) no . 3_666
C15 C5 3.438(3) no . 3_766
C15 C6 3.559(3) no . 3_766
C16 O1 3.597(3) no . 1_565
C16 C4 3.465(3) no . 3_666
C16 C7 3.588(3) no . 3_766
C17 C4 3.561(3) no . 3_666
C17 C5 3.420(3) no . 3_666
C17 C7 3.364(3) no . 3_766
C17 C8 3.578(3) no . 3_766
C18 C5 3.581(3) no . 3_666
C18 C6 3.529(3) no . 3_666
C19 C6 3.578(3) no . 3_666
C19 C7 3.421(3) no . 3_666
C20 C9 3.524(3) no . 3_666
C21 N3 3.382(3) no . 3_666
C21 C9 3.534(3) no . 3_666
C22 N3 3.486(3) no . 3_666
C25 N3 3.545(3) no . 3_666
C26 N2 3.535(4) no . 3_666
O1 H4 2.5147 no . .
O1 H23 2.5072 no . .
O1 H26C 2.6981 no . .
O1 H29B 3.0908 no . .
O2 H19 2.5068 no . .
O2 H24B 2.6763 no . .
O2 H25A 3.3884 no . .
O2 H27B 2.5412 no . .
O2 H28B 3.3853 no . .
N1 H24A 3.3130 no . .
N1 H24B 2.7655 no . .
N1 H25A 2.6292 no . .
N1 H26C 3.1202 no . .
N1 H27A 3.3327 no . .
N1 H27B 2.7445 no . .
N1 H28B 2.6574 no . .
N1 H29B 3.3184 no . .
N2 H16 3.2490 no . .
N3 H7 3.2528 no . .
C1 H4 2.8851 no . .
C1 H23 2.5670 no . .
C1 H25A 3.1642 no . .
C1 H26C 3.0287 no . .
C1 H28B 3.2680 no . .
C1 H29B 3.4093 no . .
C2 H4 2.7154 no . .
C3 H5 3.2788 no . .
C5 H7 2.7059 no . .
C6 H4 3.2833 no . .
C6 H8 3.2405 no . .
C7 H5 2.6977 no . .
C9 H8 3.1434 no . .
C10 H5 3.3139 no . .
C10 H7 3.2812 no . .
C11 H4 3.3183 no . .
C12 H19 3.3208 no . .
C13 H16 3.2735 no . .
C13 H18 3.3138 no . .
C14 H15 3.1418 no . .
C16 H18 2.6918 no . .
C17 H15 3.2395 no . .
C17 H19 3.2814 no . .
C18 H16 2.6934 no . .
C20 H18 3.2823 no . .
C21 H19 2.7152 no . .
C22 H19 2.8788 no . .
C22 H23 3.3198 no . .
C22 H24B 2.9876 no . .
C22 H25A 2.9965 no . .
C22 H27B 2.9090 no . .
C22 H28B 3.0368 no . .
C23 H25A 2.7755 no . .
C23 H25B 3.4082 no . .
C23 H26A 3.4553 no . .
C23 H26C 2.8418 no . .
C23 H28A 3.4286 no . .
C23 H28B 2.7641 no . .
C23 H29A 3.5221 no . .
C23 H29B 2.8765 no . .
C24 H26A 2.7397 no . .
C24 H26B 3.3739 no . .
C24 H26C 2.7460 no . .
C24 H27A 2.6934 no . .
C24 H27B 2.6674 no . .
C25 H23 2.8493 no . .
C26 H23 2.9141 no . .
C26 H24A 2.7313 no . .
C26 H24B 3.3642 no . .
C27 H24A 2.7294 no . .
C27 H24B 2.6216 no . .
C27 H29A 2.7222 no . .
C27 H29B 2.7211 no . .
C27 H29C 3.3520 no . .
C28 H23 2.8352 no . .
C29 H23 2.9221 no . .
C29 H27A 2.6783 no . .
C29 H27B 3.3414 no . .
H4 H5 2.2858 no . .
H5 H7 2.5583 no . .
H7 H8 2.2915 no . .
H15 H16 2.2932 no . .
H16 H18 2.5459 no . .
H18 H19 2.2850 no . .
H23 H24A 2.3026 no . .
H23 H24B 2.8533 no . .
H23 H25A 3.1682 no . .
H23 H26A 3.0964 no . .
H23 H26C 2.4088 no . .
H23 H27A 2.3621 no . .
H23 H27B 2.8822 no . .
H23 H28B 3.0886 no . .
H23 H29A 3.1761 no . .
H23 H29B 2.3782 no . .
H24A H25A 2.8617 no . .
H24A H25B 2.3714 no . .
H24A H26A 2.5623 no . .
H24A H26C 3.0302 no . .
H24A H27A 2.5308 no . .
H24A H27B 2.9908 no . .
H24B H25A 2.3739 no . .
H24B H25B 2.3182 no . .
H24B H27A 2.8679 no . .
H24B H27B 2.3888 no . .
H25A H26A 2.8309 no . .
H25A H26B 2.3201 no . .
H25A H26C 2.3336 no . .
H25B H26A 2.3386 no . .
H25B H26B 2.3152 no . .
H25B H26C 2.8309 no . .
H27A H28A 2.3775 no . .
H27A H28B 2.8476 no . .
H27A H29A 2.5102 no . .
H27A H29B 2.9585 no . .
H27A H29C 3.5716 no . .
H27B H28A 2.2807 no . .
H27B H28B 2.3823 no . .
H27B H29A 3.5660 no . .
H28A H29A 2.3346 no . .
H28A H29B 2.8303 no . .
H28A H29C 2.3180 no . .
H28B H29A 2.8302 no . .
H28B H29B 2.3356 no . .
H28B H29C 2.3173 no . .
O1 H5 2.7421 no . 3_656
O1 H15 3.5807 no . 3_666
O1 H16 2.8718 no . 1_545
O1 H18 3.1824 no . 1_545
O1 H26B 3.3187 no . 1_655
O2 H8 3.3656 no . 3_666
O2 H24A 2.9763 no . 2_555
O2 H27A 2.6940 no . 2_555
O2 H29C 2.9725 no . 2_655
N1 H25B 3.5243 no . 1_655
N2 H25A 2.9669 no . 3_666
N2 H26B 3.0994 no . 3_666
N2 H26C 3.3710 no . 3_666
N3 H25A 2.6107 no . 3_666
C1 H25B 3.3647 no . 1_655
C1 H26B 3.3888 no . 1_655
C2 H25B 3.2470 no . 1_655
C2 H26B 3.3352 no . 1_655
C3 H26B 3.3110 no . 1_655
C4 H4 3.5441 no . 3_656
C4 H15 3.2146 no . 1_545
C4 H16 3.1903 no . 1_545
C4 H26B 3.2600 no . 1_655
C5 H15 3.0492 no . 1_545
C5 H15 3.4907 no . 3_766
C7 H19 3.4540 no . 3_666
C7 H27A 3.4881 no . 4_555
C8 H19 3.5354 no . 3_666
C8 H25A 3.3824 no . 3_666
C8 H27A 3.0150 no . 4_555
C8 H28A 3.3597 no . 4_555
C9 H25A 3.5908 no . 3_666
C15 H4 3.2102 no . 1_565
C15 H4 3.3857 no . 3_666
C15 H5 3.2895 no . 1_565
C15 H5 3.5839 no . 3_766
C15 H15 3.2666 no . 3_776
C15 H26B 3.3343 no . 3_666
C15 H26C 3.5070 no . 3_666
C16 H4 2.9938 no . 1_565
C16 H4 3.4278 no . 3_666
C16 H7 3.5116 no . 3_766
C16 H26A 3.5741 no . 1_665
C16 H26B 3.2169 no . 1_665
C17 H7 3.4393 no . 3_766
C18 H8 3.5787 no . 3_766
C18 H28A 3.2250 no . 2_655
C19 H8 3.4780 no . 3_766
C19 H28A 2.9627 no . 2_655
C20 H8 3.5577 no . 3_766
C21 H25B 3.3215 no . 1_655
C22 H25B 3.5272 no . 1_655
C22 H29C 3.5281 no . 2_655
C24 H28B 3.3028 no . 1_455
C24 H29A 3.1267 no . 2_555
C24 H29C 3.4921 no . 1_455
C25 H28B 3.0741 no . 1_455
C25 H29A 3.3076 no . 2_555
C26 H5 3.5806 no . 3_656
C26 H15 3.3330 no . 3_666
C26 H16 2.9583 no . 1_445
C26 H28B 3.5989 no . 1_455
C26 H29C 3.5331 no . 1_455
C27 H7 3.5838 no . 4_454
C27 H8 2.9297 no . 4_454
C28 H8 2.9993 no . 4_454
C28 H19 3.4981 no . 2_645
C28 H24A 3.3205 no . 1_655
C28 H25B 3.2732 no . 1_655
C29 H8 3.3978 no . 4_454
C29 H18 3.5047 no . 1_545
C29 H24A 3.3443 no . 1_655
C29 H24B 3.1504 no . 2_545
C29 H26A 3.1575 no . 1_655
H4 C4 3.5441 no . 3_656
H4 C15 3.2102 no . 1_545
H4 C15 3.3857 no . 3_666
H4 C16 2.9938 no . 1_545
H4 C16 3.4278 no . 3_666
H4 H4 2.8469 no . 3_656
H4 H5 3.3960 no . 3_656
H4 H15 2.8550 no . 1_545
H4 H15 3.5529 no . 3_666
H4 H16 2.4690 no . 1_545
H4 H26B 3.1182 no . 1_655
H5 O1 2.7421 no . 3_656
H5 C15 3.2895 no . 1_545
H5 C15 3.5839 no . 3_766
H5 C26 3.5806 no . 3_656
H5 H4 3.3960 no . 3_656
H5 H15 2.5251 no . 1_545
H5 H15 3.5126 no . 3_766
H5 H18 3.5673 no . 3_666
H5 H26C 2.7626 no . 3_656
H7 C16 3.5116 no . 3_766
H7 C17 3.4393 no . 3_766
H7 C27 3.5838 no . 4_555
H7 H19 3.5407 no . 3_666
H7 H26A 3.3135 no . 3_656
H7 H26C 3.1375 no . 3_656
H7 H27A 3.2506 no . 4_555
H7 H27B 3.0706 no . 4_555
H7 H28A 3.5055 no . 4_555
H8 O2 3.3656 no . 3_666
H8 C18 3.5787 no . 3_766
H8 C19 3.4780 no . 3_766
H8 C20 3.5577 no . 3_766
H8 C27 2.9297 no . 4_555
H8 C28 2.9993 no . 4_555
H8 C29 3.3978 no . 4_555
H8 H25A 3.2461 no . 3_666
H8 H27A 2.2953 no . 4_555
H8 H27B 3.1013 no . 4_555
H8 H28A 2.5022 no . 4_555
H8 H29A 2.8515 no . 4_555
H15 O1 3.5807 no . 3_666
H15 C4 3.2146 no . 1_565
H15 C5 3.0492 no . 1_565
H15 C5 3.4907 no . 3_766
H15 C15 3.2666 no . 3_776
H15 C26 3.3330 no . 3_666
H15 H4 2.8550 no . 1_565
H15 H4 3.5529 no . 3_666
H15 H5 2.5251 no . 1_565
H15 H5 3.5126 no . 3_766
H15 H15 2.5735 no . 3_776
H15 H16 3.4364 no . 3_776
H15 H26B 2.8289 no . 3_666
H15 H26C 2.9468 no . 3_666
H16 O1 2.8718 no . 1_565
H16 C4 3.1903 no . 1_565
H16 C26 2.9583 no . 1_665
H16 H4 2.4690 no . 1_565
H16 H15 3.4364 no . 3_776
H16 H26A 2.8269 no . 1_665
H16 H26B 2.3709 no . 1_665
H16 H26C 3.2539 no . 1_665
H18 O1 3.1824 no . 1_565
H18 C29 3.5047 no . 1_565
H18 H5 3.5673 no . 3_666
H18 H26A 3.2551 no . 1_665
H18 H28A 3.1624 no . 2_655
H18 H29B 2.6750 no . 1_565
H19 C7 3.4540 no . 3_666
H19 C8 3.5354 no . 3_666
H19 C28 3.4981 no . 2_655
H19 H7 3.5407 no . 3_666
H19 H24A 2.8934 no . 2_555
H19 H24B 3.5468 no . 2_555
H19 H27A 3.1510 no . 2_555
H19 H28A 2.6982 no . 2_655
H19 H29C 3.2377 no . 2_655
H24A O2 2.9763 no . 2_545
H24A C28 3.3205 no . 1_455
H24A C29 3.3443 no . 1_455
H24A H19 2.8934 no . 2_545
H24A H28A 3.2537 no . 1_455
H24A H28B 2.8481 no . 1_455
H24A H29A 3.4791 no . 2_555
H24A H29C 2.6143 no . 1_455
H24B C29 3.1504 no . 2_555
H24B H19 3.5468 no . 2_545
H24B H27A 3.5640 no . 2_555
H24B H28B 3.3951 no . 1_455
H24B H29A 2.3182 no . 2_555
H24B H29B 3.1806 no . 2_555
H25A N2 2.9669 no . 3_666
H25A N3 2.6107 no . 3_666
H25A C8 3.3824 no . 3_666
H25A C9 3.5908 no . 3_666
H25A H8 3.2461 no . 3_666
H25A H29A 3.3918 no . 2_555
H25B N1 3.5243 no . 1_455
H25B C1 3.3647 no . 1_455
H25B C2 3.2470 no . 1_455
H25B C21 3.3215 no . 1_455
H25B C22 3.5272 no . 1_455
H25B C28 3.2732 no . 1_455
H25B H28B 2.3279 no . 1_455
H25B H29A 2.8388 no . 2_555
H25B H29C 3.5089 no . 1_455
H26A C16 3.5741 no . 1_445
H26A C29 3.1575 no . 1_455
H26A H7 3.3135 no . 3_656
H26A H16 2.8269 no . 1_445
H26A H18 3.2551 no . 1_445
H26A H28B 3.1950 no . 1_455
H26A H29B 2.8720 no . 1_455
H26A H29C 2.6831 no . 1_455
H26B O1 3.3187 no . 1_455
H26B N2 3.0994 no . 3_666
H26B C1 3.3888 no . 1_455
H26B C2 3.3352 no . 1_455
H26B C3 3.3110 no . 1_455
H26B C4 3.2600 no . 1_455
H26B C15 3.3343 no . 3_666
H26B C16 3.2169 no . 1_445
H26B H4 3.1182 no . 1_455
H26B H15 2.8289 no . 3_666
H26B H16 2.3709 no . 1_445
H26C N2 3.3710 no . 3_666
H26C C15 3.5070 no . 3_666
H26C H5 2.7626 no . 3_656
H26C H7 3.1375 no . 3_656
H26C H15 2.9468 no . 3_666
H26C H16 3.2539 no . 1_445
H27A O2 2.6940 no . 2_545
H27A C7 3.4881 no . 4_454
H27A C8 3.0150 no . 4_454
H27A H7 3.2506 no . 4_454
H27A H8 2.2953 no . 4_454
H27A H19 3.1510 no . 2_545
H27A H24B 3.5640 no . 2_545
H27B H7 3.0706 no . 4_454
H27B H8 3.1013 no . 4_454
H27B H29C 3.4862 no . 2_655
H28A C8 3.3597 no . 4_454
H28A C18 3.2250 no . 2_645
H28A C19 2.9627 no . 2_645
H28A H7 3.5055 no . 4_454
H28A H8 2.5022 no . 4_454
H28A H18 3.1624 no . 2_645
H28A H19 2.6982 no . 2_645
H28A H24A 3.2537 no . 1_655
H28B C24 3.3028 no . 1_655
H28B C25 3.0741 no . 1_655
H28B C26 3.5989 no . 1_655
H28B H24A 2.8481 no . 1_655
H28B H24B 3.3951 no . 1_655
H28B H25B 2.3279 no . 1_655
H28B H26A 3.1950 no . 1_655
H28B H29A 3.3440 no . 2_655
H28B H29C 3.3541 no . 2_655
H29A C24 3.1267 no . 2_545
H29A C25 3.3076 no . 2_545
H29A H8 2.8515 no . 4_454
H29A H24A 3.4791 no . 2_545
H29A H24B 2.3182 no . 2_545
H29A H25A 3.3918 no . 2_545
H29A H25B 2.8388 no . 2_545
H29A H28B 3.3440 no . 2_645
H29B H18 2.6750 no . 1_545
H29B H24B 3.1806 no . 2_545
H29B H26A 2.8720 no . 1_655
H29C O2 2.9725 no . 2_645
H29C C22 3.5281 no . 2_645
H29C C24 3.4921 no . 1_655
H29C C26 3.5331 no . 1_655
H29C H19 3.2377 no . 2_645
H29C H24A 2.6143 no . 1_655
H29C H25B 3.5089 no . 1_655
H29C H26A 2.6831 no . 1_655
H29C H27B 3.4862 no . 2_645
H29C H28B 3.3541 no . 2_645

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 'Vapour deposition'
