# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_TPA

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

_chemical_formula_sum            'C31 H35 N5 O3'
_chemical_formula_moiety         'C31 H35 N5 O3'
_chemical_formula_weight         525.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   35.7967(9)
_cell_length_b                   8.8766(2)
_cell_length_c                   17.1376(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.2802(7)
_cell_angle_gamma                90.0000
_cell_volume                     5374.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28570
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240.00
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.832
_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            45161
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_theta_max         27.49
_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       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_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             6147
_reflns_number_gt                4927
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1919
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6147
_refine_ls_number_parameters     374
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0843P)²+12.5833P] 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         0.860
_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 0.24005(5) 0.6035(2) 0.22155(10) 0.0307(4) Uani 1.0 8 d . . .
O2 O 0.16181(4) 0.38966(19) 0.38986(10) 0.0262(4) Uani 1.0 8 d . . .
O3 O 0.33386(4) 0.3874(2) 0.35921(9) 0.0269(4) Uani 1.0 8 d . . .
N1 N 0.26254(5) 0.4568(3) 0.32582(11) 0.0224(4) Uani 1.0 8 d . . .
N2 N 0.22483(5) 0.3531(2) 0.41454(11) 0.0205(4) Uani 1.0 8 d . . .
N3 N 0.28850(5) 0.3110(3) 0.43385(11) 0.0206(4) Uani 1.0 8 d . . .
N4 N 0.35095(5) 0.2568(3) 0.47335(12) 0.0270(5) Uani 1.0 8 d . . .
N5 N 0.50998(5) 0.2450(3) 0.50316(11) 0.0252(5) Uani 1.0 8 d . . .
C1A C 0.17779(14) 0.3796(5) 0.0557(3) 0.0460(13) Uani 0.728(8) 8 d P A 1
C1B C 0.1461(3) 0.3436(14) 0.0526(7) 0.041(3) Uani 0.272(8) 8 d PD A 2
C2A C 0.15516(11) 0.2981(5) 0.1098(2) 0.0356(11) Uani 0.728(8) 8 d P A 1
C2B C 0.1840(4) 0.3185(13) 0.1060(6) 0.040(3) Uani 0.272(8) 8 d PD A 2
C3 C 0.17513(9) 0.3130(3) 0.19544(15) 0.0364(6) Uani 1.0 8 d D . .
C4 C 0.16690(7) 0.4669(3) 0.22784(14) 0.0277(5) Uani 1.0 8 d . . .
C5 C 0.17565(10) 1.0087(4) 0.3534(3) 0.0526(8) Uani 1.0 8 d . . .
C6 C 0.19472(13) 0.9042(4) 0.4147(2) 0.0612(10) Uani 1.0 8 d . . .
C7 C 0.21092(8) 0.7611(3) 0.38547(17) 0.0369(6) Uani 1.0 8 d . . .
C8 C 0.18270(7) 0.6795(3) 0.32386(14) 0.0278(5) Uani 1.0 8 d . . .
C9 C 0.19460(6) 0.5192(3) 0.30101(13) 0.0218(5) Uani 1.0 8 d . . .
C10 C 0.23365(6) 0.5314(3) 0.27820(13) 0.0223(5) Uani 1.0 8 d . . .
C11 C 0.19287(6) 0.4148(3) 0.37102(13) 0.0211(5) Uani 1.0 8 d . . .
C12 C 0.25767(6) 0.3743(3) 0.39034(12) 0.0200(5) Uani 1.0 8 d . . .
C13 C 0.32611(6) 0.3225(3) 0.41777(13) 0.0204(5) Uani 1.0 8 d . . .
C14 C 0.39098(6) 0.2599(3) 0.47614(13) 0.0232(5) Uani 1.0 8 d . . .
C15 C 0.40863(6) 0.2148(3) 0.41333(13) 0.0235(5) Uani 1.0 8 d . . .
C16 C 0.44784(6) 0.2116(3) 0.42143(13) 0.0231(5) Uani 1.0 8 d . . .
C17 C 0.47045(6) 0.2518(3) 0.49303(13) 0.0210(5) Uani 1.0 8 d . . .
C18 C 0.45203(6) 0.2981(3) 0.55537(13) 0.0246(5) Uani 1.0 8 d . . .
C19 C 0.41311(6) 0.3026(3) 0.54645(13) 0.0260(5) Uani 1.0 8 d . . .
C20 C 0.53027(6) 0.2388(3) 0.43783(13) 0.0227(5) Uani 1.0 8 d . . .
C21 C 0.52274(7) 0.3396(3) 0.37563(14) 0.0275(5) Uani 1.0 8 d . . .
C22 C 0.54420(7) 0.3350(4) 0.31476(15) 0.0344(6) Uani 1.0 8 d . . .
C23 C 0.57255(7) 0.2298(4) 0.31567(15) 0.0368(7) Uani 1.0 8 d . . .
C24 C 0.57980(7) 0.1271(4) 0.37770(16) 0.0346(6) Uani 1.0 8 d . . .
C25 C 0.55879(7) 0.1310(3) 0.43854(14) 0.0273(5) Uani 1.0 8 d . . .
C26 C 0.53216(6) 0.2564(3) 0.58017(13) 0.0230(5) Uani 1.0 8 d . . .
C27 C 0.55947(6) 0.3699(3) 0.59514(14) 0.0267(5) Uani 1.0 8 d . . .
C28 C 0.58159(7) 0.3804(4) 0.66859(16) 0.0366(6) Uani 1.0 8 d . . .
C29 C 0.57678(8) 0.2800(4) 0.72745(16) 0.0421(7) Uani 1.0 8 d . . .
C30 C 0.54960(8) 0.1687(4) 0.71421(15) 0.0394(7) Uani 1.0 8 d . . .
C31 C 0.52697(7) 0.1562(3) 0.63965(15) 0.0305(6) Uani 1.0 8 d . . .
H1 H 0.2855 0.4629 0.3138 0.0268 Uiso 1.0 8 calc R . .
H1A H 0.1815 0.4847 0.0727 0.0552 Uiso 0.728(8) 8 calc PR A 1
H1B H 0.1641 0.3764 0.0014 0.0552 Uiso 0.728(8) 8 calc PR A 1
H1C H 0.2025 0.3307 0.0579 0.0552 Uiso 0.728(8) 8 calc PR A 1
H1D H 0.1345 0.4363 0.0684 0.0491 Uiso 0.272(8) 8 calc PR A 2
H1E H 0.1293 0.2581 0.0576 0.0491 Uiso 0.272(8) 8 calc PR A 2
H1F H 0.1501 0.3525 -0.0024 0.0491 Uiso 0.272(8) 8 calc PR A 2
H2A H 0.1527 0.1903 0.0949 0.0427 Uiso 0.728(8) 8 calc PR A 1
H2B H 0.1294 0.3418 0.1045 0.0427 Uiso 0.728(8) 8 calc PR A 1
H2C H 0.2017 0.4019 0.0999 0.0476 Uiso 0.272(8) 8 calc PR A 2
H2D H 0.1956 0.2226 0.0925 0.0476 Uiso 0.272(8) 8 calc PR A 2
H3 H 0.2850 0.2583 0.4756 0.0247 Uiso 1.0 8 calc R . .
H4A H 0.1411 0.4651 0.2415 0.0332 Uiso 1.0 8 calc R . .
H4B H 0.1670 0.5424 0.1854 0.0332 Uiso 1.0 8 calc R . .
H4 H 0.3421 0.2079 0.5111 0.0324 Uiso 1.0 8 calc R . .
H5A H 0.1940 1.0449 0.3209 0.0631 Uiso 1.0 8 calc R . .
H5B H 0.1653 1.0945 0.3789 0.0631 Uiso 1.0 8 calc R . .
H5C H 0.1550 0.9557 0.3197 0.0631 Uiso 1.0 8 calc R . .
H6A H 0.1763 0.8757 0.4494 0.0735 Uiso 1.0 8 calc R . .
H6B H 0.2155 0.9596 0.4476 0.0735 Uiso 1.0 8 calc R . .
H7A H 0.2188 0.6930 0.4309 0.0443 Uiso 1.0 8 calc R . .
H7B H 0.2337 0.7863 0.3623 0.0443 Uiso 1.0 8 calc R . .
H8A H 0.1782 0.7420 0.2754 0.0334 Uiso 1.0 8 calc R . .
H8B H 0.1584 0.6716 0.3440 0.0334 Uiso 1.0 8 calc R . .
H15 H 0.3937 0.1860 0.3646 0.0281 Uiso 1.0 8 calc R . .
H16 H 0.4595 0.1817 0.3779 0.0277 Uiso 1.0 8 calc R . .
H18 H 0.4666 0.3268 0.6044 0.0295 Uiso 1.0 8 calc R . .
H19 H 0.4013 0.3356 0.5892 0.0312 Uiso 1.0 8 calc R . .
H21 H 0.5030 0.4116 0.3745 0.0330 Uiso 1.0 8 calc R . .
H22 H 0.5393 0.4048 0.2723 0.0413 Uiso 1.0 8 calc R . .
H23 H 0.5871 0.2273 0.2740 0.0441 Uiso 1.0 8 calc R . .
H24 H 0.5992 0.0542 0.3782 0.0415 Uiso 1.0 8 calc R . .
H25 H 0.5637 0.0606 0.4807 0.0327 Uiso 1.0 8 calc R . .
H27 H 0.5628 0.4396 0.5547 0.0320 Uiso 1.0 8 calc R . .
H28 H 0.6002 0.4572 0.6787 0.0439 Uiso 1.0 8 calc R . .
H29 H 0.5924 0.2875 0.7777 0.0505 Uiso 1.0 8 calc R . .
H30 H 0.5462 0.1008 0.7554 0.0473 Uiso 1.0 8 calc R . .
H31 H 0.5082 0.0798 0.6299 0.0366 Uiso 1.0 8 calc R . .
H3A H 0.1661 0.2331 0.2282 0.0437 Uiso 1.0 8 calc R . .
H3B H 0.2028 0.3006 0.1977 0.0437 Uiso 1.0 8 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 C10 1.215(3) yes . .
O2 C11 1.227(3) yes . .
O3 C13 1.227(3) yes . .
N1 C10 1.379(3) yes . .
N1 C12 1.361(3) yes . .
N2 C11 1.375(3) yes . .
N2 C12 1.322(3) yes . .
N3 C12 1.351(3) yes . .
N3 C13 1.421(3) yes . .
N4 C13 1.328(3) yes . .
N4 C14 1.426(3) yes . .
N5 C17 1.399(3) yes . .
N5 C20 1.430(3) yes . .
N5 C26 1.430(3) yes . .
C1A C2A 1.511(7) yes . .
C1B C2B 1.526(14) yes . .
C2A C3 1.531(5) yes . .
C2B C3 1.616(11) yes . .
C3 C4 1.521(4) yes . .
C4 C9 1.539(3) yes . .
C5 C6 1.483(5) yes . .
C6 C7 1.515(5) yes . .
C7 C8 1.522(4) yes . .
C8 C9 1.554(4) yes . .
C9 C10 1.515(4) yes . .
C9 C11 1.525(4) yes . .
C14 C15 1.392(4) yes . .
C14 C19 1.384(3) yes . .
C15 C16 1.388(3) yes . .
C16 C17 1.403(3) yes . .
C17 C18 1.405(4) yes . .
C18 C19 1.377(3) yes . .
C20 C21 1.385(4) yes . .
C20 C25 1.398(4) yes . .
C21 C22 1.392(4) yes . .
C22 C23 1.377(4) yes . .
C23 C24 1.393(4) yes . .
C24 C25 1.381(4) yes . .
C26 C27 1.399(4) yes . .
C26 C31 1.387(4) yes . .
C27 C28 1.378(4) yes . .
C28 C29 1.377(5) yes . .
C29 C30 1.380(5) yes . .
C30 C31 1.403(4) yes . .
N1 H1 0.880 no . .
N3 H3 0.880 no . .
N4 H4 0.880 no . .
C1A H1A 0.980 no . .
C1A H1B 0.980 no . .
C1A H1C 0.980 no . .
C1B H1D 0.980 no . .
C1B H1E 0.980 no . .
C1B H1F 0.980 no . .
C2A H2A 0.990 no . .
C2A H2B 0.990 no . .
C2B H2C 0.990 no . .
C2B H2D 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C10 N1 C12 123.9(2) yes . . .
C11 N2 C12 118.5(2) yes . . .
C12 N3 C13 125.4(2) yes . . .
C13 N4 C14 124.6(2) yes . . .
C17 N5 C20 122.39(18) yes . . .
C17 N5 C26 120.8(2) yes . . .
C20 N5 C26 116.66(18) yes . . .
C1A C2A C3 109.4(3) yes . . .
C1B C2B C3 106.3(9) yes . . .
C2A C3 C4 109.9(3) yes . . .
C2B C3 C4 113.5(5) yes . . .
C3 C4 C9 115.5(2) yes . . .
C5 C6 C7 116.6(3) yes . . .
C6 C7 C8 112.4(3) yes . . .
C7 C8 C9 115.6(2) yes . . .
C4 C9 C8 108.34(18) yes . . .
C4 C9 C10 108.14(19) yes . . .
C4 C9 C11 110.81(19) yes . . .
C8 C9 C10 107.53(19) yes . . .
C8 C9 C11 108.09(19) yes . . .
C10 C9 C11 113.76(18) yes . . .
O1 C10 N1 120.4(2) yes . . .
O1 C10 C9 123.0(2) yes . . .
N1 C10 C9 116.6(2) yes . . .
O2 C11 N2 119.6(2) yes . . .
O2 C11 C9 118.10(19) yes . . .
N2 C11 C9 122.2(2) yes . . .
N1 C12 N2 124.66(19) yes . . .
N1 C12 N3 118.2(2) yes . . .
N2 C12 N3 117.2(2) yes . . .
O3 C13 N3 122.58(19) yes . . .
O3 C13 N4 125.4(2) yes . . .
N3 C13 N4 112.0(2) yes . . .
N4 C14 C15 123.19(19) yes . . .
N4 C14 C19 117.7(2) yes . . .
C15 C14 C19 119.0(2) yes . . .
C14 C15 C16 120.4(2) yes . . .
C15 C16 C17 120.9(3) yes . . .
N5 C17 C16 121.8(2) yes . . .
N5 C17 C18 120.52(19) yes . . .
C16 C17 C18 117.7(2) yes . . .
C17 C18 C19 121.0(2) yes . . .
C14 C19 C18 121.0(3) yes . . .
N5 C20 C21 121.2(2) yes . . .
N5 C20 C25 118.8(2) yes . . .
C21 C20 C25 120.0(3) yes . . .
C20 C21 C22 119.7(3) yes . . .
C21 C22 C23 120.4(3) yes . . .
C22 C23 C24 119.9(3) yes . . .
C23 C24 C25 120.2(3) yes . . .
C20 C25 C24 119.8(3) yes . . .
N5 C26 C27 119.2(2) yes . . .
N5 C26 C31 120.8(2) yes . . .
C27 C26 C31 120.0(2) yes . . .
C26 C27 C28 119.9(3) yes . . .
C27 C28 C29 120.3(3) yes . . .
C28 C29 C30 120.7(3) yes . . .
C29 C30 C31 119.6(3) yes . . .
C26 C31 C30 119.5(3) yes . . .
C10 N1 H1 118.074 no . . .
C12 N1 H1 118.063 no . . .
C12 N3 H3 117.335 no . . .
C13 N3 H3 117.314 no . . .
C13 N4 H4 117.690 no . . .
C14 N4 H4 117.679 no . . .
C2A C1A H1A 109.480 no . . .
C2A C1A H1B 109.479 no . . .
C2A C1A H1C 109.472 no . . .
H1A C1A H1B 109.473 no . . .
H1A C1A H1C 109.459 no . . .
H1B C1A H1C 109.465 no . . .
C2B C1B H1D 109.467 no . . .
C2B C1B H1E 109.462 no . . .
C2B C1B H1F 109.466 no . . .
H1D C1B H1E 109.476 no . . .
H1D C1B H1F 109.479 no . . .
H1E C1B H1F 109.477 no . . .
C1A C2A H2A 109.789 no . . .
C1A C2A H2B 109.777 no . . .
C3 C2A H2A 109.789 no . . .
C3 C2A H2B 109.782 no . . .
H2A C2A H2B 108.239 no . . .
C1B C2B H2C 110.471 no . . .
C1B C2B H2D 110.469 no . . .
C3 C2B H2C 110.474 no . . .
C3 C2B H2D 110.470 no . . .
H2C C2B H2D 108.682 no . . .
C2A C3 H3A 109.697 no . . .
C2A C3 H3B 109.679 no . . .
C2B C3 H3A 133.716 no . . .
C2B C3 H3B 72.020 no . . .
C4 C3 H3A 109.700 no . . .
C4 C3 H3B 109.692 no . . .
H3A C3 H3B 108.184 no . . .
C3 C4 H4A 108.397 no . . .
C3 C4 H4B 108.402 no . . .
C9 C4 H4A 108.398 no . . .
C9 C4 H4B 108.392 no . . .
H4A C4 H4B 107.460 no . . .
C6 C5 H5A 109.452 no . . .
C6 C5 H5B 109.471 no . . .
C6 C5 H5C 109.471 no . . .
H5A C5 H5B 109.465 no . . .
H5A C5 H5C 109.476 no . . .
H5B C5 H5C 109.492 no . . .
C5 C6 H6A 108.141 no . . .
C5 C6 H6B 108.155 no . . .
C7 C6 H6A 108.149 no . . .
C7 C6 H6B 108.170 no . . .
H6A C6 H6B 107.315 no . . .
C6 C7 H7A 109.117 no . . .
C6 C7 H7B 109.104 no . . .
C8 C7 H7A 109.124 no . . .
C8 C7 H7B 109.110 no . . .
H7A C7 H7B 107.837 no . . .
C7 C8 H8A 108.376 no . . .
C7 C8 H8B 108.367 no . . .
C9 C8 H8A 108.372 no . . .
C9 C8 H8B 108.374 no . . .
H8A C8 H8B 107.453 no . . .
C14 C15 H15 119.789 no . . .
C16 C15 H15 119.795 no . . .
C15 C16 H16 119.544 no . . .
C17 C16 H16 119.548 no . . .
C17 C18 H18 119.509 no . . .
C19 C18 H18 119.523 no . . .
C14 C19 H19 119.500 no . . .
C18 C19 H19 119.477 no . . .
C20 C21 H21 120.148 no . . .
C22 C21 H21 120.154 no . . .
C21 C22 H22 119.804 no . . .
C23 C22 H22 119.801 no . . .
C22 C23 H23 120.035 no . . .
C24 C23 H23 120.049 no . . .
C23 C24 H24 119.907 no . . .
C25 C24 H24 119.904 no . . .
C20 C25 H25 120.129 no . . .
C24 C25 H25 120.107 no . . .
C26 C27 H27 120.068 no . . .
C28 C27 H27 120.065 no . . .
C27 C28 H28 119.872 no . . .
C29 C28 H28 119.865 no . . .
C28 C29 H29 119.636 no . . .
C30 C29 H29 119.629 no . . .
C29 C30 H30 120.190 no . . .
C31 C30 H30 120.168 no . . .
C26 C31 H31 120.232 no . . .
C30 C31 H31 120.240 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
C10 N1 C12 N2 1.3(4) no . . . .
C10 N1 C12 N3 -177.66(18) no . . . .
C12 N1 C10 O1 179.80(19) no . . . .
C12 N1 C10 C9 0.4(3) no . . . .
C11 N2 C12 N1 1.7(3) no . . . .
C11 N2 C12 N3 -179.34(17) no . . . .
C12 N2 C11 O2 175.98(19) no . . . .
C12 N2 C11 C9 -6.2(3) no . . . .
C12 N3 C13 O3 -3.4(4) no . . . .
C12 N3 C13 N4 176.04(19) no . . . .
C13 N3 C12 N1 -0.3(4) no . . . .
C13 N3 C12 N2 -179.35(18) no . . . .
C13 N4 C14 C15 -54.0(4) no . . . .
C13 N4 C14 C19 129.4(3) no . . . .
C14 N4 C13 O3 4.2(4) no . . . .
C14 N4 C13 N3 -175.18(19) no . . . .
C17 N5 C20 C21 49.6(3) no . . . .
C17 N5 C20 C25 -132.0(2) no . . . .
C20 N5 C17 C16 18.0(4) no . . . .
C20 N5 C17 C18 -162.67(19) no . . . .
C17 N5 C26 C27 -122.7(3) no . . . .
C17 N5 C26 C31 57.5(3) no . . . .
C26 N5 C17 C16 -167.16(19) no . . . .
C26 N5 C17 C18 12.1(4) no . . . .
C20 N5 C26 C27 52.4(3) no . . . .
C20 N5 C26 C31 -127.4(3) no . . . .
C26 N5 C20 C21 -125.4(2) no . . . .
C26 N5 C20 C25 53.0(3) no . . . .
C1A C2A C3 C2B -23.9(3) no . . . .
C1A C2A C3 C4 79.3(4) no . . . .
C1B C2B C3 C2A 18.2(5) no . . . .
C1B C2B C3 C4 -74.9(8) no . . . .
C2A C3 C4 C9 -160.6(3) no . . . .
C2B C3 C4 C9 -118.3(5) no . . . .
C3 C4 C9 C8 178.1(2) no . . . .
C3 C4 C9 C10 61.8(3) no . . . .
C3 C4 C9 C11 -63.5(3) no . . . .
C5 C6 C7 C8 -48.9(5) no . . . .
C6 C7 C8 C9 -170.3(3) no . . . .
C7 C8 C9 C4 -169.3(2) no . . . .
C7 C8 C9 C10 -52.6(3) no . . . .
C7 C8 C9 C11 70.6(3) no . . . .
C4 C9 C10 O1 52.8(3) no . . . .
C4 C9 C10 N1 -127.82(19) no . . . .
C4 C9 C11 O2 -52.7(3) no . . . .
C4 C9 C11 N2 129.5(2) no . . . .
C8 C9 C10 O1 -64.0(3) no . . . .
C8 C9 C10 N1 115.4(2) no . . . .
C8 C9 C11 O2 65.9(3) no . . . .
C8 C9 C11 N2 -112.0(2) no . . . .
C10 C9 C11 O2 -174.78(18) no . . . .
C10 C9 C11 N2 7.4(3) no . . . .
C11 C9 C10 O1 176.32(19) no . . . .
C11 C9 C10 N1 -4.3(3) no . . . .
N4 C14 C15 C16 -175.98(19) no . . . .
N4 C14 C19 C18 175.4(2) no . . . .
C15 C14 C19 C18 -1.3(4) no . . . .
C19 C14 C15 C16 0.6(4) no . . . .
C14 C15 C16 C17 0.8(4) no . . . .
C15 C16 C17 N5 178.0(2) no . . . .
C15 C16 C17 C18 -1.3(4) no . . . .
N5 C17 C18 C19 -178.82(19) no . . . .
C16 C17 C18 C19 0.5(4) no . . . .
C17 C18 C19 C14 0.8(4) no . . . .
N5 C20 C21 C22 177.03(18) no . . . .
N5 C20 C25 C24 -177.31(18) no . . . .
C21 C20 C25 C24 1.1(4) no . . . .
C25 C20 C21 C22 -1.3(4) no . . . .
C20 C21 C22 C23 0.7(4) no . . . .
C21 C22 C23 C24 0.1(4) no . . . .
C22 C23 C24 C25 -0.4(4) no . . . .
C23 C24 C25 C20 -0.2(4) no . . . .
N5 C26 C27 C28 -178.68(19) no . . . .
N5 C26 C31 C30 178.9(2) no . . . .
C27 C26 C31 C30 -0.8(4) no . . . .
C31 C26 C27 C28 1.1(4) no . . . .
C26 C27 C28 C29 -0.3(4) no . . . .
C27 C28 C29 C30 -0.7(5) no . . . .
C28 C29 C30 C31 0.9(5) no . . . .
C29 C30 C31 C26 -0.1(5) 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 3.451(4) no . .
O1 C4 2.903(4) no . .
O1 C7 3.447(4) no . .
O1 C8 2.984(4) no . .
O1 C12 3.509(3) no . .
O2 C3 3.508(4) no . .
O2 C4 2.894(3) no . .
O2 C8 2.955(3) no . .
O2 C12 3.433(3) no . .
O3 N1 2.599(3) no . .
O3 C12 2.865(3) no . .
O3 C14 2.856(3) no . .
O3 C15 3.094(3) no . .
N1 C4 3.563(3) no . .
N1 C7 3.516(4) no . .
N1 C8 3.471(3) no . .
N1 C11 2.754(3) no . .
N1 C13 2.816(3) no . .
N2 C8 3.511(3) no . .
N2 C10 2.881(3) no . .
N3 C11 3.541(3) no . .
N4 C12 3.568(3) no . .
C1A C4 3.134(6) no . .
C1B C4 3.170(12) no . .
C3 C10 3.033(4) no . .
C3 C11 3.108(4) no . .
C5 C8 2.983(4) no . .
C7 C10 2.946(4) no . .
C7 C11 3.142(4) no . .
C9 C12 2.825(3) no . .
C13 C15 3.117(4) no . .
C13 C19 3.518(3) no . .
C14 C17 2.814(3) no . .
C15 C18 2.769(3) no . .
C16 C19 2.766(4) no . .
C16 C20 2.929(3) no . .
C16 C21 3.127(4) no . .
C17 C21 3.062(4) no . .
C17 C27 3.538(3) no . .
C17 C31 3.080(4) no . .
C18 C26 2.855(3) no . .
C18 C31 3.101(4) no . .
C20 C23 2.775(4) no . .
C20 C27 2.967(4) no . .
C20 C31 3.556(4) no . .
C21 C24 2.776(4) no . .
C21 C26 3.545(4) no . .
C22 C25 2.774(4) no . .
C25 C26 2.964(4) no . .
C25 C27 3.417(4) no . .
C26 C29 2.769(4) no . .
C27 C30 2.777(4) no . .
C28 C31 2.778(4) no . .
O1 N1 3.237(3) no . 6_555
O1 N2 3.588(3) no . 6_555
O1 N3 3.264(3) no . 6_555
O1 C5 3.565(5) no . 6_545
O1 C12 3.084(3) no . 6_555
O2 N4 2.782(3) no . 7_556
O2 C1A 3.475(5) no . 4_565
O2 C5 3.489(4) no . 1_545
O2 C14 3.465(3) no . 7_556
O2 C19 3.499(3) no . 7_556
O2 C24 3.593(3) no . 5_455
N1 O1 3.237(3) no . 6_545
N2 O1 3.588(3) no . 6_545
N2 N3 3.082(3) no . 7_556
N2 C5 3.598(4) no . 1_545
N3 O1 3.264(3) no . 6_545
N3 N2 3.082(3) no . 7_556
N4 O2 2.782(3) no . 7_556
N4 C1A 3.514(5) no . 6_545
C1A O2 3.475(5) no . 4_564
C1A N4 3.514(5) no . 6_555
C1A C7 3.549(6) no . 4_564
C1B C24 3.520(11) no . 8_454
C1B C25 3.416(10) no . 8_454
C2A C28 3.364(5) no . 8_454
C5 O1 3.565(5) no . 6_555
C5 O2 3.489(4) no . 1_565
C5 N2 3.598(4) no . 1_565
C7 C1A 3.549(6) no . 4_565
C12 O1 3.084(3) no . 6_545
C14 O2 3.465(3) no . 7_556
C16 C31 3.588(4) no . 3_656
C18 C21 3.494(4) no . 3_666
C19 O2 3.499(3) no . 7_556
C21 C18 3.494(4) no . 3_666
C22 C22 3.560(4) no . 2_655
C24 O2 3.593(3) no . 5_545
C24 C1B 3.520(11) no . 8_555
C25 C1B 3.416(10) no . 8_555
C28 C2A 3.364(5) no . 8_555
C31 C16 3.588(4) no . 3_656
O1 H1 2.4228 no . .
O1 H1A 3.2069 no . .
O1 H2C 2.9170 no . .
O1 H4B 2.6430 no . .
O1 H7B 2.9456 no . .
O1 H8A 2.8139 no . .
O1 H3B 2.9998 no . .
O2 H4A 2.6184 no . .
O2 H7A 3.3820 no . .
O2 H8B 2.6201 no . .
O2 H3A 3.1260 no . .
O3 H1 1.9027 no . .
O3 H3 3.0777 no . .
O3 H4 3.0260 no . .
O3 H15 2.7814 no . .
N1 H3 3.1100 no . .
N1 H7A 3.3169 no . .
N1 H7B 3.1963 no . .
N1 H3B 3.1316 no . .
N2 H1 3.1394 no . .
N2 H3 2.3907 no . .
N2 H7A 3.0410 no . .
N3 H1 2.4481 no . .
N3 H4 2.3347 no . .
N4 H3 2.3669 no . .
N4 H15 2.6712 no . .
N4 H19 2.5543 no . .
N5 H16 2.6338 no . .
N5 H18 2.6104 no . .
N5 H21 2.6334 no . .
N5 H25 2.6004 no . .
N5 H27 2.6074 no . .
N5 H31 2.6303 no . .
C1A H4B 2.7295 no . .
C1A H3A 3.3164 no . .
C1A H3B 2.5512 no . .
C1B H4A 3.4443 no . .
C1B H4B 2.8817 no . .
C1B H3A 3.1360 no . .
C1B H3B 2.9690 no . .
C2A H4A 2.8131 no . .
C2A H4B 2.5269 no . .
C2B H4A 3.2566 no . .
C2B H4B 2.5376 no . .
C3 H1A 2.6362 no . .
C3 H1B 3.3326 no . .
C3 H1C 2.6986 no . .
C3 H1D 2.6518 no . .
C3 H1E 2.6943 no . .
C3 H1F 3.3825 no . .
C4 H1A 2.7946 no . .
C4 H1C 3.5724 no . .
C4 H1D 2.8039 no . .
C4 H1E 3.5347 no . .
C4 H2A 3.3313 no . .
C4 H2B 2.5667 no . .
C4 H2C 2.7522 no . .
C4 H2D 3.4504 no . .
C4 H8A 2.5852 no . .
C4 H8B 2.7484 no . .
C5 H7A 3.3676 no . .
C5 H7B 2.8531 no . .
C5 H8A 2.7276 no . .
C5 H8B 3.0545 no . .
C6 H8A 2.7691 no . .
C6 H8B 2.6301 no . .
C7 H5A 2.7788 no . .
C7 H5B 3.3728 no . .
C7 H5C 2.7434 no . .
C8 H4A 2.6750 no . .
C8 H4B 2.6452 no . .
C8 H5A 3.2699 no . .
C8 H5C 2.6403 no . .
C8 H6A 2.8062 no . .
C8 H6B 3.3552 no . .
C9 H1 3.2635 no . .
C9 H7A 2.7318 no . .
C9 H7B 2.8662 no . .
C9 H3A 2.9382 no . .
C9 H3B 2.6742 no . .
C10 H2C 3.2924 no . .
C10 H4A 3.3245 no . .
C10 H4B 2.6461 no . .
C10 H7A 3.1045 no . .
C10 H7B 2.6823 no . .
C10 H8A 2.7203 no . .
C10 H8B 3.3262 no . .
C10 H3A 3.5941 no . .
C10 H3B 2.6136 no . .
C11 H4A 2.6902 no . .
C11 H4B 3.3630 no . .
C11 H7A 2.7751 no . .
C11 H8A 3.3339 no . .
C11 H8B 2.5982 no . .
C11 H3A 2.9588 no . .
C11 H3B 3.2121 no . .
C12 H7A 3.2765 no . .
C13 H1 2.4516 no . .
C13 H15 2.9784 no . .
C14 H16 3.2663 no . .
C14 H18 3.2555 no . .
C15 H4 3.1265 no . .
C15 H19 3.2497 no . .
C16 H18 3.2636 no . .
C16 H21 2.8659 no . .
C17 H15 3.2823 no . .
C17 H19 3.2738 no . .
C17 H21 2.8745 no . .
C17 H31 2.9396 no . .
C18 H16 3.2641 no . .
C18 H31 2.9339 no . .
C19 H4 2.6537 no . .
C19 H15 3.2505 no . .
C20 H16 2.6243 no . .
C20 H22 3.2578 no . .
C20 H24 3.2625 no . .
C20 H27 2.7916 no . .
C21 H16 2.6674 no . .
C21 H23 3.2608 no . .
C21 H25 3.2672 no . .
C21 H27 3.2931 no . .
C22 H24 3.2539 no . .
C23 H21 3.2595 no . .
C23 H25 3.2626 no . .
C24 H22 3.2557 no . .
C25 H16 3.5665 no . .
C25 H21 3.2692 no . .
C25 H23 3.2603 no . .
C25 H27 3.3764 no . .
C26 H18 2.5259 no . .
C26 H25 2.7963 no . .
C26 H28 3.2615 no . .
C26 H30 3.2692 no . .
C27 H18 3.3743 no . .
C27 H25 3.3911 no . .
C27 H29 3.2440 no . .
C27 H31 3.2717 no . .
C28 H30 3.2528 no . .
C29 H27 3.2468 no . .
C29 H31 3.2633 no . .
C30 H18 3.5399 no . .
C30 H28 3.2510 no . .
C31 H18 2.6272 no . .
C31 H25 3.3200 no . .
C31 H27 3.2694 no . .
C31 H29 3.2630 no . .
H1 H3 3.3171 no . .
H1 H7B 3.5857 no . .
H1 H3B 3.5918 no . .
H1A H2A 2.8563 no . .
H1A H2B 2.3884 no . .
H1A H4A 3.4405 no . .
H1A H4B 2.1397 no . .
H1A H3A 3.5858 no . .
H1A H3B 2.7034 no . .
H1B H2A 2.3820 no . .
H1B H2B 2.3368 no . .
H1B H4B 3.4665 no . .
H1B H3B 3.4901 no . .
H1C H2A 2.3430 no . .
H1C H2B 2.8560 no . .
H1C H4B 3.2879 no . .
H1C H3A 3.4900 no . .
H1C H3B 2.4085 no . .
H1D H2C 2.3998 no . .
H1D H2D 2.8743 no . .
H1D H4A 2.9483 no . .
H1D H4B 2.3474 no . .
H1D H3A 3.3218 no . .
H1D H3B 3.2539 no . .
H1E H2C 2.8743 no . .
H1E H2D 2.3710 no . .
H1E H4B 3.4696 no . .
H1E H3A 3.0154 no . .
H1E H3B 3.2837 no . .
H1F H2C 2.3727 no . .
H1F H2D 2.4012 no . .
H1F H4B 3.5969 no . .
H2A H4A 3.5736 no . .
H2A H4B 3.4895 no . .
H2A H3A 2.2880 no . .
H2A H3B 2.5000 no . .
H2B H4A 2.5637 no . .
H2B H4B 2.5111 no . .
H2B H3A 2.5011 no . .
H2B H3B 2.8680 no . .
H2C H4A 3.5519 no . .
H2C H4B 2.4145 no . .
H2C H3A 3.0988 no . .
H2C H3B 1.8968 no . .
H2D H4B 3.4875 no . .
H2D H3A 2.7053 no . .
H2D H3B 1.9098 no . .
H3 H4 2.0842 no . .
H4A H8A 2.8098 no . .
H4A H8B 2.5448 no . .
H4A H3A 2.2731 no . .
H4A H3B 2.8477 no . .
H4B H8A 2.3403 no . .
H4B H8B 3.0118 no . .
H4B H3A 2.8436 no . .
H4B H3B 2.4900 no . .
H4 H15 3.3557 no . .
H4 H19 2.5791 no . .
H5A H6A 2.8209 no . .
H5A H6B 2.3110 no . .
H5A H7B 2.7329 no . .
H5A H8A 2.8315 no . .
H5A H8B 3.5953 no . .
H5B H6A 2.2884 no . .
H5B H6B 2.3170 no . .
H5C H6A 2.3408 no . .
H5C H6B 2.8218 no . .
H5C H7A 3.5873 no . .
H5C H7B 3.1722 no . .
H5C H8A 2.2513 no . .
H5C H8B 2.5553 no . .
H6A H7A 2.2799 no . .
H6A H7B 2.8424 no . .
H6A H8A 3.2213 no . .
H6A H8B 2.5661 no . .
H6B H7A 2.3892 no . .
H6B H7B 2.2884 no . .
H6B H8A 3.5995 no . .
H6B H8B 3.5647 no . .
H7A H8A 2.8549 no . .
H7A H8B 2.4273 no . .
H7B H8A 2.3165 no . .
H7B H8B 2.8538 no . .
H15 H16 2.3288 no . .
H16 H21 2.5729 no . .
H18 H19 2.3130 no . .
H18 H31 2.6471 no . .
H21 H22 2.3417 no . .
H21 H27 3.4710 no . .
H22 H23 2.3250 no . .
H23 H24 2.3417 no . .
H24 H25 2.3310 no . .
H25 H27 3.5974 no . .
H25 H31 3.4856 no . .
H27 H28 2.3271 no . .
H28 H29 2.3203 no . .
H29 H30 2.3270 no . .
H30 H31 2.3584 no . .
O1 H1 3.3475 no . 6_555
O1 H5A 2.6325 no . 6_545
O1 H7B 3.3619 no . 6_545
O1 H3A 3.5224 no . 6_555
O1 H3B 2.8731 no . 6_555
O2 H1A 3.2941 no . 4_565
O2 H1B 2.8145 no . 4_565
O2 H1F 3.0114 no . 4_565
O2 H3 3.0417 no . 7_556
O2 H4 1.9300 no . 7_556
O2 H5A 3.5392 no . 1_545
O2 H5B 2.6313 no . 1_545
O2 H19 3.0800 no . 7_556
O2 H24 2.6538 no . 5_455
O2 H29 3.2873 no . 8_454
O3 H2A 2.8209 no . 6_555
O3 H2D 3.3066 no . 6_555
O3 H4B 3.1551 no . 6_545
O3 H5A 3.3893 no . 6_545
O3 H5C 3.2127 no . 6_545
O3 H8A 2.6179 no . 6_545
O3 H28 2.8959 no . 3_666
O3 H3A 3.4144 no . 6_555
N1 H2D 3.0166 no . 6_555
N1 H5A 3.2590 no . 6_545
N1 H7B 3.5827 no . 6_545
N1 H8A 3.5111 no . 6_545
N1 H3B 3.3436 no . 6_555
N2 H3 2.2050 no . 7_556
N2 H4 2.9389 no . 7_556
N2 H5A 3.2717 no . 1_545
N2 H5B 3.1239 no . 1_545
N2 H6B 3.5625 no . 1_545
N2 H6B 3.3579 no . 7_566
N3 H1A 3.0975 no . 6_545
N3 H3 3.3211 no . 7_556
N3 H5B 3.4676 no . 7_566
N3 H6A 3.5372 no . 7_566
N3 H6B 2.8963 no . 7_566
N4 H1A 2.7401 no . 6_545
N4 H1B 3.4569 no . 6_545
N4 H1D 2.9995 no . 6_545
N4 H4B 3.2970 no . 6_545
N4 H5B 2.9953 no . 7_566
C1A H4 3.1693 no . 6_555
C1A H6A 2.9025 no . 4_564
C1A H7A 2.8557 no . 4_564
C1A H7B 3.3549 no . 6_545
C1B H4 3.4607 no . 6_555
C1B H6A 2.9495 no . 4_564
C1B H24 3.3101 no . 8_454
C1B H25 3.1255 no . 8_454
C2A H6A 3.3430 no . 4_564
C2A H28 3.3378 no . 8_454
C2B H1 3.5441 no . 6_545
C2B H6A 3.1631 no . 4_564
C2B H7A 3.4296 no . 4_564
C2B H7B 2.9195 no . 6_545
C3 H1 3.4267 no . 6_545
C3 H5A 3.2060 no . 1_545
C3 H7B 3.5660 no . 6_545
C3 H28 3.5742 no . 8_454
C3 H29 3.5934 no . 8_454
C4 H15 3.1461 no . 6_555
C5 H1 3.4045 no . 6_555
C5 H4 3.5500 no . 7_566
C5 H19 3.3672 no . 7_566
C5 H29 3.5496 no . 8_464
C5 H3A 2.9070 no . 1_565
C6 H1B 3.1847 no . 4_565
C6 H1C 3.1982 no . 4_565
C6 H1F 3.2390 no . 4_565
C6 H2D 3.2435 no . 4_565
C6 H3 3.5489 no . 7_566
C7 H1B 3.0530 no . 4_565
C7 H1C 3.1266 no . 4_565
C7 H1C 3.1564 no . 6_555
C7 H1F 3.2850 no . 4_565
C7 H2C 3.3398 no . 6_555
C7 H2D 3.3247 no . 6_555
C8 H1B 3.2561 no . 4_565
C8 H1F 3.3798 no . 4_565
C8 H23 3.4162 no . 5_455
C8 H24 3.4531 no . 5_455
C10 H2D 3.5216 no . 6_555
C10 H5A 3.3211 no . 6_545
C10 H7B 3.5771 no . 6_545
C10 H3B 3.2800 no . 6_555
C11 H1B 3.1983 no . 4_565
C11 H1F 3.5184 no . 4_565
C11 H3 3.0380 no . 7_556
C11 H4 2.7652 no . 7_556
C11 H5A 3.3959 no . 1_545
C11 H5B 3.0197 no . 1_545
C11 H24 3.5928 no . 5_455
C12 H2D 3.5057 no . 6_555
C12 H3 3.1832 no . 7_556
C12 H6B 3.1539 no . 7_566
C13 H1A 3.0171 no . 6_545
C13 H2A 3.3672 no . 6_555
C13 H4B 3.0830 no . 6_545
C13 H5B 3.5267 no . 7_566
C13 H6A 3.5257 no . 7_566
C13 H6B 3.5209 no . 7_566
C13 H8A 3.3656 no . 6_545
C14 H1A 3.5630 no . 6_545
C14 H1D 3.0719 no . 6_545
C14 H25 3.2991 no . 3_656
C14 H27 3.2281 no . 3_666
C15 H1D 2.9569 no . 6_545
C15 H2B 3.5744 no . 6_545
C15 H4B 3.3260 no . 6_545
C15 H23 3.2409 no . 2_655
C15 H25 3.1103 no . 3_656
C15 H27 3.2525 no . 3_666
C15 H28 3.3025 no . 3_666
C16 H23 3.3846 no . 2_655
C16 H25 3.0073 no . 3_656
C16 H27 3.1541 no . 3_666
C16 H31 3.2222 no . 3_656
C17 H25 3.0925 no . 3_656
C17 H27 3.0455 no . 3_666
C18 H21 3.1702 no . 3_666
C18 H25 3.2753 no . 3_656
C18 H27 2.9898 no . 3_666
C18 H29 3.4901 no . 2_656
C19 H5B 3.3934 no . 7_566
C19 H24 3.4754 no . 3_656
C19 H25 3.3802 no . 3_656
C19 H27 3.0777 no . 3_666
C19 H29 3.0539 no . 2_656
C20 H31 3.2756 no . 3_656
C21 H18 2.9980 no . 3_666
C21 H22 3.1427 no . 2_655
C22 H16 3.5533 no . 2_655
C22 H18 3.3548 no . 3_666
C22 H21 3.4742 no . 2_655
C22 H22 3.1780 no . 2_655
C23 H5C 3.5610 no . 5_545
C23 H8B 3.0752 no . 5_545
C23 H15 3.5148 no . 2_655
C23 H16 3.3577 no . 2_655
C23 H30 3.2020 no . 4_554
C24 H1B 3.3969 no . 8_555
C24 H1D 3.5732 no . 8_555
C24 H1E 3.4528 no . 8_555
C24 H1F 2.9876 no . 8_555
C24 H8B 2.9870 no . 5_545
C24 H30 3.0198 no . 4_554
C25 H1D 3.2720 no . 8_555
C25 H1E 3.1380 no . 8_555
C25 H1F 3.2667 no . 8_555
C25 H2B 3.4956 no . 8_555
C25 H31 3.1185 no . 3_656
C26 H1E 3.5641 no . 8_555
C26 H2B 3.5481 no . 8_555
C26 H21 3.3456 no . 3_666
C27 H1E 2.9120 no . 8_555
C27 H2A 3.3815 no . 8_555
C27 H2B 3.1143 no . 8_555
C27 H21 3.0681 no . 3_666
C28 H1E 3.0169 no . 8_555
C28 H2A 3.0837 no . 8_555
C28 H2B 2.9389 no . 8_555
C28 H21 3.5225 no . 3_666
C28 H22 3.1562 no . 4_565
C28 H3A 3.1973 no . 8_555
C29 H2B 3.2318 no . 8_555
C29 H4A 3.1479 no . 8_555
C29 H18 3.5123 no . 2_656
C29 H19 3.1521 no . 2_656
C29 H22 3.2491 no . 4_565
C29 H3A 3.1993 no . 8_555
C30 H4A 3.4433 no . 8_555
C30 H16 3.4792 no . 3_656
C30 H18 3.5432 no . 2_656
C31 H16 3.0611 no . 3_656
C31 H30 3.4443 no . 2_656
H1 O1 3.3475 no . 6_545
H1 C2B 3.5441 no . 6_555
H1 C3 3.4267 no . 6_555
H1 C5 3.4045 no . 6_545
H1 H2A 3.2091 no . 6_555
H1 H2D 2.8292 no . 6_555
H1 H5A 2.6357 no . 6_545
H1 H5C 3.3678 no . 6_545
H1 H7B 3.3710 no . 6_545
H1 H8A 2.9174 no . 6_545
H1 H3A 3.1091 no . 6_555
H1 H3B 3.0376 no . 6_555
H1A O2 3.2941 no . 4_564
H1A N3 3.0975 no . 6_555
H1A N4 2.7401 no . 6_555
H1A C13 3.0171 no . 6_555
H1A C14 3.5630 no . 6_555
H1A H3 2.8885 no . 6_555
H1A H4 2.5121 no . 6_555
H1A H7A 3.3503 no . 4_564
H1A H7B 3.5298 no . 6_545
H1A H15 3.5401 no . 6_555
H1B O2 2.8145 no . 4_564
H1B N4 3.4569 no . 6_555
H1B C6 3.1847 no . 4_564
H1B C7 3.0530 no . 4_564
H1B C8 3.2561 no . 4_564
H1B C11 3.1983 no . 4_564
H1B C24 3.3969 no . 8_454
H1B H4 2.9556 no . 6_555
H1B H6A 2.4732 no . 4_564
H1B H7A 2.5362 no . 4_564
H1B H8B 2.7062 no . 4_564
H1B H24 2.9408 no . 8_454
H1B H25 3.5977 no . 8_454
H1C C6 3.1982 no . 4_564
H1C C7 3.1266 no . 4_564
H1C C7 3.1564 no . 6_545
H1C H6A 2.6694 no . 4_564
H1C H6B 3.2734 no . 4_564
H1C H6B 3.1656 no . 6_545
H1C H7A 2.3518 no . 4_564
H1C H7A 3.0501 no . 6_545
H1C H7B 2.4963 no . 6_545
H1D N4 2.9995 no . 6_555
H1D C14 3.0719 no . 6_555
H1D C15 2.9569 no . 6_555
H1D C24 3.5732 no . 8_454
H1D C25 3.2720 no . 8_454
H1D H4 2.9569 no . 6_555
H1D H15 2.7612 no . 6_555
H1D H24 3.3020 no . 8_454
H1D H25 2.7294 no . 8_454
H1E C24 3.4528 no . 8_454
H1E C25 3.1380 no . 8_454
H1E C26 3.5641 no . 8_454
H1E C27 2.9120 no . 8_454
H1E C28 3.0169 no . 8_454
H1E H6A 2.9449 no . 4_564
H1E H24 3.5104 no . 8_454
H1E H25 2.9745 no . 8_454
H1E H27 2.9535 no . 8_454
H1E H28 3.1212 no . 8_454
H1F O2 3.0114 no . 4_564
H1F C6 3.2390 no . 4_564
H1F C7 3.2850 no . 4_564
H1F C8 3.3798 no . 4_564
H1F C11 3.5184 no . 4_564
H1F C24 2.9876 no . 8_454
H1F C25 3.2667 no . 8_454
H1F H4 3.1721 no . 6_555
H1F H6A 2.4310 no . 4_564
H1F H7A 2.9001 no . 4_564
H1F H8B 2.7040 no . 4_564
H1F H24 2.6441 no . 8_454
H1F H25 3.1565 no . 8_454
H2A O3 2.8209 no . 6_545
H2A C13 3.3672 no . 6_545
H2A C27 3.3815 no . 8_454
H2A C28 3.0837 no . 8_454
H2A H1 3.2091 no . 6_545
H2A H6A 2.8198 no . 4_564
H2A H27 3.3853 no . 8_454
H2A H28 2.8593 no . 8_454
H2B C15 3.5744 no . 6_555
H2B C25 3.4956 no . 8_454
H2B C26 3.5481 no . 8_454
H2B C27 3.1143 no . 8_454
H2B C28 2.9389 no . 8_454
H2B C29 3.2318 no . 8_454
H2B H15 3.2323 no . 6_555
H2B H25 3.0289 no . 8_454
H2B H27 3.4647 no . 8_454
H2B H28 3.1908 no . 8_454
H2C C7 3.3398 no . 6_545
H2C H3 3.4796 no . 6_555
H2C H4 3.5343 no . 6_555
H2C H6A 3.5762 no . 4_564
H2C H6B 3.2368 no . 6_545
H2C H7A 3.1686 no . 4_564
H2C H7A 3.5080 no . 6_545
H2C H7B 2.5157 no . 6_545
H2D O3 3.3066 no . 6_545
H2D N1 3.0166 no . 6_545
H2D C6 3.2435 no . 4_564
H2D C7 3.3247 no . 6_545
H2D C10 3.5216 no . 6_545
H2D C12 3.5057 no . 6_545
H2D H1 2.8292 no . 6_545
H2D H6A 2.5884 no . 4_564
H2D H6B 3.1404 no . 4_564
H2D H7A 3.1077 no . 4_564
H2D H7A 3.1664 no . 6_545
H2D H7B 2.5865 no . 6_545
H3 O2 3.0417 no . 7_556
H3 N2 2.2050 no . 7_556
H3 N3 3.3211 no . 7_556
H3 C6 3.5489 no . 7_566
H3 C11 3.0380 no . 7_556
H3 C12 3.1832 no . 7_556
H3 H1A 2.8885 no . 6_545
H3 H2C 3.4796 no . 6_545
H3 H3 2.7716 no . 7_556
H3 H5B 3.1077 no . 7_566
H3 H6B 2.8302 no . 7_566
H4A C29 3.1479 no . 8_454
H4A C30 3.4433 no . 8_454
H4A H15 2.8238 no . 6_555
H4A H23 3.1306 no . 5_455
H4A H24 3.0792 no . 5_455
H4A H29 2.9671 no . 8_454
H4A H30 3.4911 no . 8_454
H4B O3 3.1551 no . 6_555
H4B N4 3.2970 no . 6_555
H4B C13 3.0830 no . 6_555
H4B C15 3.3260 no . 6_555
H4B H15 2.5481 no . 6_555
H4 O2 1.9300 no . 7_556
H4 N2 2.9389 no . 7_556
H4 C1A 3.1693 no . 6_545
H4 C1B 3.4607 no . 6_545
H4 C5 3.5500 no . 7_566
H4 C11 2.7652 no . 7_556
H4 H1A 2.5121 no . 6_545
H4 H1B 2.9556 no . 6_545
H4 H1D 2.9569 no . 6_545
H4 H1F 3.1721 no . 6_545
H4 H2C 3.5343 no . 6_545
H4 H5B 2.6197 no . 7_566
H4 H24 3.4837 no . 3_656
H5A O1 2.6325 no . 6_555
H5A O2 3.5392 no . 1_565
H5A O3 3.3893 no . 6_555
H5A N1 3.2590 no . 6_555
H5A N2 3.2717 no . 1_565
H5A C3 3.2060 no . 1_565
H5A C10 3.3211 no . 6_555
H5A C11 3.3959 no . 1_565
H5A H1 2.6357 no . 6_555
H5A H3A 2.4083 no . 1_565
H5A H3B 3.1509 no . 1_565
H5B O2 2.6313 no . 1_565
H5B N2 3.1239 no . 1_565
H5B N3 3.4676 no . 7_566
H5B N4 2.9953 no . 7_566
H5B C11 3.0197 no . 1_565
H5B C13 3.5267 no . 7_566
H5B C19 3.3934 no . 7_566
H5B H3 3.1077 no . 7_566
H5B H4 2.6197 no . 7_566
H5B H19 2.6058 no . 7_566
H5B H29 3.0770 no . 8_464
H5B H3A 2.8651 no . 1_565
H5C O3 3.2127 no . 6_555
H5C C23 3.5610 no . 5_455
H5C H1 3.3678 no . 6_555
H5C H19 3.3091 no . 7_566
H5C H23 3.1656 no . 5_455
H5C H28 2.9602 no . 8_464
H5C H29 3.1990 no . 8_464
H5C H3A 2.9807 no . 1_565
H6A N3 3.5372 no . 7_566
H6A C1A 2.9025 no . 4_565
H6A C1B 2.9495 no . 4_565
H6A C2A 3.3430 no . 4_565
H6A C2B 3.1631 no . 4_565
H6A C13 3.5257 no . 7_566
H6A H1B 2.4732 no . 4_565
H6A H1C 2.6694 no . 4_565
H6A H1E 2.9449 no . 4_565
H6A H1F 2.4310 no . 4_565
H6A H2A 2.8198 no . 4_565
H6A H2C 3.5762 no . 4_565
H6A H2D 2.5884 no . 4_565
H6B N2 3.5625 no . 1_565
H6B N2 3.3579 no . 7_566
H6B N3 2.8963 no . 7_566
H6B C12 3.1539 no . 7_566
H6B C13 3.5209 no . 7_566
H6B H1C 3.2734 no . 4_565
H6B H1C 3.1656 no . 6_555
H6B H2C 3.2368 no . 6_555
H6B H2D 3.1404 no . 4_565
H6B H3 2.8302 no . 7_566
H6B H7A 3.1811 no . 7_566
H7A C1A 2.8557 no . 4_565
H7A C2B 3.4296 no . 4_565
H7A H1A 3.3503 no . 4_565
H7A H1B 2.5362 no . 4_565
H7A H1C 2.3518 no . 4_565
H7A H1C 3.0501 no . 6_555
H7A H1F 2.9001 no . 4_565
H7A H2C 3.1686 no . 4_565
H7A H2C 3.5080 no . 6_555
H7A H2D 3.1077 no . 4_565
H7A H2D 3.1664 no . 6_555
H7A H6B 3.1811 no . 7_566
H7A H7A 3.1506 no . 7_566
H7B O1 3.3619 no . 6_555
H7B N1 3.5827 no . 6_555
H7B C1A 3.3549 no . 6_555
H7B C2B 2.9195 no . 6_555
H7B C3 3.5660 no . 6_555
H7B C10 3.5771 no . 6_555
H7B H1 3.3710 no . 6_555
H7B H1A 3.5298 no . 6_555
H7B H1C 2.4963 no . 6_555
H7B H2C 2.5157 no . 6_555
H7B H2D 2.5865 no . 6_555
H7B H3B 2.6438 no . 6_555
H8A O3 2.6179 no . 6_555
H8A N1 3.5111 no . 6_555
H8A C13 3.3656 no . 6_555
H8A H1 2.9174 no . 6_555
H8A H15 3.2631 no . 6_555
H8A H23 3.2600 no . 5_455
H8B C23 3.0752 no . 5_455
H8B C24 2.9870 no . 5_455
H8B H1B 2.7062 no . 4_565
H8B H1F 2.7040 no . 4_565
H8B H23 2.6827 no . 5_455
H8B H24 2.5112 no . 5_455
H15 C4 3.1461 no . 6_545
H15 C23 3.5148 no . 2_655
H15 H1A 3.5401 no . 6_545
H15 H1D 2.7612 no . 6_545
H15 H2B 3.2323 no . 6_545
H15 H4A 2.8238 no . 6_545
H15 H4B 2.5481 no . 6_545
H15 H8A 3.2631 no . 6_545
H15 H23 2.6025 no . 2_655
H15 H25 3.5829 no . 3_656
H15 H28 3.2681 no . 3_666
H16 C22 3.5533 no . 2_655
H16 C23 3.3577 no . 2_655
H16 C30 3.4792 no . 3_656
H16 C31 3.0611 no . 3_656
H16 H22 3.2539 no . 2_655
H16 H23 2.8859 no . 2_655
H16 H25 3.4410 no . 3_656
H16 H30 3.3757 no . 3_656
H16 H31 2.6056 no . 3_656
H18 C21 2.9980 no . 3_666
H18 C22 3.3548 no . 3_666
H18 C29 3.5123 no . 2_656
H18 C30 3.5432 no . 2_656
H18 H21 2.5646 no . 3_666
H18 H22 3.2132 no . 3_666
H18 H27 3.4524 no . 3_666
H18 H29 3.1680 no . 2_656
H18 H30 3.2200 no . 2_656
H19 O2 3.0800 no . 7_556
H19 C5 3.3672 no . 7_566
H19 C29 3.1521 no . 2_656
H19 H5B 2.6058 no . 7_566
H19 H5C 3.3091 no . 7_566
H19 H24 3.5047 no . 3_656
H19 H27 3.5707 no . 3_666
H19 H29 2.2949 no . 2_656
H21 C18 3.1702 no . 3_666
H21 C22 3.4742 no . 2_655
H21 C26 3.3456 no . 3_666
H21 C27 3.0681 no . 3_666
H21 C28 3.5225 no . 3_666
H21 H18 2.5646 no . 3_666
H21 H22 2.7199 no . 2_655
H21 H27 3.1118 no . 3_666
H22 C21 3.1427 no . 2_655
H22 C22 3.1780 no . 2_655
H22 C28 3.1562 no . 4_564
H22 C29 3.2491 no . 4_564
H22 H16 3.2539 no . 2_655
H22 H18 3.2132 no . 3_666
H22 H21 2.7199 no . 2_655
H22 H22 2.7915 no . 2_655
H22 H28 3.1576 no . 4_564
H22 H29 3.3202 no . 4_564
H23 C8 3.4162 no . 5_545
H23 C15 3.2409 no . 2_655
H23 C16 3.3846 no . 2_655
H23 H4A 3.1306 no . 5_545
H23 H5C 3.1656 no . 5_545
H23 H8A 3.2600 no . 5_545
H23 H8B 2.6827 no . 5_545
H23 H15 2.6025 no . 2_655
H23 H16 2.8859 no . 2_655
H23 H28 3.3144 no . 4_564
H23 H30 3.2521 no . 4_554
H24 O2 2.6538 no . 5_545
H24 C1B 3.3101 no . 8_555
H24 C8 3.4531 no . 5_545
H24 C11 3.5928 no . 5_545
H24 C19 3.4754 no . 3_656
H24 H1B 2.9408 no . 8_555
H24 H1D 3.3020 no . 8_555
H24 H1E 3.5104 no . 8_555
H24 H1F 2.6441 no . 8_555
H24 H4A 3.0792 no . 5_545
H24 H4 3.4837 no . 3_656
H24 H8B 2.5112 no . 5_545
H24 H19 3.5047 no . 3_656
H24 H29 3.4760 no . 4_554
H24 H30 2.9386 no . 4_554
H25 C1B 3.1255 no . 8_555
H25 C14 3.2991 no . 3_656
H25 C15 3.1103 no . 3_656
H25 C16 3.0073 no . 3_656
H25 C17 3.0925 no . 3_656
H25 C18 3.2753 no . 3_656
H25 C19 3.3802 no . 3_656
H25 H1B 3.5977 no . 8_555
H25 H1D 2.7294 no . 8_555
H25 H1E 2.9745 no . 8_555
H25 H1F 3.1565 no . 8_555
H25 H2B 3.0289 no . 8_555
H25 H15 3.5829 no . 3_656
H25 H16 3.4410 no . 3_656
H25 H31 3.1945 no . 3_656
H27 C14 3.2281 no . 3_666
H27 C15 3.2525 no . 3_666
H27 C16 3.1541 no . 3_666
H27 C17 3.0455 no . 3_666
H27 C18 2.9898 no . 3_666
H27 C19 3.0777 no . 3_666
H27 H1E 2.9535 no . 8_555
H27 H2A 3.3853 no . 8_555
H27 H2B 3.4647 no . 8_555
H27 H18 3.4524 no . 3_666
H27 H19 3.5707 no . 3_666
H27 H21 3.1118 no . 3_666
H28 O3 2.8959 no . 3_666
H28 C2A 3.3378 no . 8_555
H28 C3 3.5742 no . 8_555
H28 C15 3.3025 no . 3_666
H28 H1E 3.1212 no . 8_555
H28 H2A 2.8593 no . 8_555
H28 H2B 3.1908 no . 8_555
H28 H5C 2.9602 no . 8_565
H28 H15 3.2681 no . 3_666
H28 H22 3.1576 no . 4_565
H28 H23 3.3144 no . 4_565
H28 H3A 2.9144 no . 8_555
H29 O2 3.2873 no . 8_555
H29 C3 3.5934 no . 8_555
H29 C5 3.5496 no . 8_565
H29 C18 3.4901 no . 2_656
H29 C19 3.0539 no . 2_656
H29 H4A 2.9671 no . 8_555
H29 H5B 3.0770 no . 8_565
H29 H5C 3.1990 no . 8_565
H29 H18 3.1680 no . 2_656
H29 H19 2.2949 no . 2_656
H29 H22 3.3202 no . 4_565
H29 H24 3.4760 no . 4_555
H29 H3A 2.9080 no . 8_555
H30 C23 3.2020 no . 4_555
H30 C24 3.0198 no . 4_555
H30 C31 3.4443 no . 2_656
H30 H4A 3.4911 no . 8_555
H30 H16 3.3757 no . 3_656
H30 H18 3.2200 no . 2_656
H30 H23 3.2521 no . 4_555
H30 H24 2.9386 no . 4_555
H30 H30 3.2844 no . 2_656
H30 H31 2.9888 no . 2_656
H31 C16 3.2222 no . 3_656
H31 C20 3.2756 no . 3_656
H31 C25 3.1185 no . 3_656
H31 H16 2.6056 no . 3_656
H31 H25 3.1945 no . 3_656
H31 H30 2.9888 no . 2_656
H3A O1 3.5224 no . 6_545
H3A O3 3.4144 no . 6_545
H3A C5 2.9070 no . 1_545
H3A C28 3.1973 no . 8_454
H3A C29 3.1993 no . 8_454
H3A H1 3.1091 no . 6_545
H3A H5A 2.4083 no . 1_545
H3A H5B 2.8651 no . 1_545
H3A H5C 2.9807 no . 1_545
H3A H28 2.9144 no . 8_454
H3A H29 2.9080 no . 8_454
H3B O1 2.8731 no . 6_545
H3B N1 3.3436 no . 6_545
H3B C10 3.2800 no . 6_545
H3B H1 3.0376 no . 6_545
H3B H5A 3.1509 no . 1_545
H3B H7B 2.6438 no . 6_545

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O3 . . . 2.599(3) 0.880 1.903 134.8 no
N3 H3 N2 . . 7_556 3.082(3) 0.880 2.205 174.5 no
N4 H4 O2 . . 7_556 2.782(3) 0.880 1.930 162.5 no

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

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 989917'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_TPAM

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

_chemical_formula_sum            'C33 H39 N5 O5'
_chemical_formula_moiety         'C33 H39 N5 O5'
_chemical_formula_weight         585.70
_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                   10.6611(4)
_cell_length_b                   10.8302(3)
_cell_length_c                   14.7696(4)
_cell_angle_alpha                100.5167(7)
_cell_angle_beta                 110.9923(7)
_cell_angle_gamma                91.6911(7)
_cell_volume                     1557.02(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10674
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.36
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624.00
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# 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            12827
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_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             5671
_reflns_number_gt                5002
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1802
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5671
_refine_ls_number_parameters     392
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1023P)²+1.1607P] 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         1.590
_refine_diff_density_min         -0.400
_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 -0.01652(14) -0.15459(16) 0.48399(11) 0.0326(4) Uani 1.0 2 d . . .
O2 O 0.44371(14) -0.20158(15) 0.65275(11) 0.0312(4) Uani 1.0 2 d . . .
O3 O 0.10140(14) 0.04351(17) 0.30448(11) 0.0343(4) Uani 1.0 2 d . . .
O4 O -0.52036(16) 0.17329(17) -0.28959(13) 0.0424(5) Uani 1.0 2 d . . .
O5 O 0.33864(17) 0.51175(16) -0.24768(12) 0.0371(4) Uani 1.0 2 d . . .
N1 N 0.15191(17) -0.07252(17) 0.44854(12) 0.0265(4) Uani 1.0 2 d . . .
N2 N 0.38449(16) -0.09042(16) 0.53160(12) 0.0231(4) Uani 1.0 2 d . . .
N3 N 0.31770(16) 0.02197(16) 0.40851(12) 0.0236(4) Uani 1.0 2 d . . .
N4 N 0.28323(17) 0.14047(17) 0.28959(12) 0.0256(4) Uani 1.0 2 d . . .
N5 N 0.02696(18) 0.31611(18) -0.06231(13) 0.0300(5) Uani 1.0 2 d . . .
C1 C 0.2103(4) -0.6177(3) 0.4566(3) 0.0628(9) Uani 1.0 2 d . . .
C2 C 0.1460(4) -0.5274(3) 0.3937(3) 0.0621(9) Uani 1.0 2 d . . .
C3 C 0.1972(3) -0.3923(3) 0.43855(16) 0.0330(5) Uani 1.0 2 d . . .
C4 C 0.1781(3) -0.3466(2) 0.53657(16) 0.0301(5) Uani 1.0 2 d . . .
C5 C 0.3174(3) -0.0609(3) 0.90357(18) 0.0538(8) Uani 1.0 2 d . . .
C6 C 0.2252(3) 0.0079(3) 0.82905(16) 0.0361(6) Uani 1.0 2 d . . .
C7 C 0.2305(3) -0.0267(2) 0.72555(16) 0.0319(5) Uani 1.0 2 d . . .
C8 C 0.1913(2) -0.1660(2) 0.67703(14) 0.0253(5) Uani 1.0 2 d . . .
C9 C 0.20715(19) -0.20132(19) 0.57579(14) 0.0242(5) Uani 1.0 2 d . . .
C10 C 0.1033(2) -0.1411(2) 0.50082(14) 0.0256(5) Uani 1.0 2 d . . .
C11 C 0.3529(2) -0.16304(19) 0.58908(14) 0.0235(5) Uani 1.0 2 d . . .
C12 C 0.28460(19) -0.04917(19) 0.46451(14) 0.0228(5) Uani 1.0 2 d . . .
C13 C 0.2238(2) 0.0686(2) 0.33023(14) 0.0253(5) Uani 1.0 2 d . . .
C14 C 0.2143(2) 0.18581(19) 0.20220(14) 0.0241(5) Uani 1.0 2 d . . .
C15 C 0.0868(2) 0.2278(2) 0.18025(15) 0.0264(5) Uani 1.0 2 d . . .
C16 C 0.0267(2) 0.2727(2) 0.09440(15) 0.0280(5) Uani 1.0 2 d . . .
C17 C 0.0909(2) 0.27450(19) 0.02703(14) 0.0254(5) Uani 1.0 2 d . . .
C18 C 0.2196(2) 0.23364(19) 0.05034(15) 0.0260(5) Uani 1.0 2 d . . .
C19 C 0.2805(2) 0.19069(19) 0.13691(15) 0.0252(5) Uani 1.0 2 d . . .
C20 C -0.1131(2) 0.2825(2) -0.11830(15) 0.0265(5) Uani 1.0 2 d . . .
C21 C -0.1808(3) 0.1716(2) -0.11572(16) 0.0319(5) Uani 1.0 2 d . . .
C22 C -0.3161(3) 0.1410(3) -0.17129(17) 0.0347(5) Uani 1.0 2 d . . .
C23 C -0.3879(3) 0.2166(2) -0.23489(16) 0.0310(5) Uani 1.0 2 d . . .
C24 C -0.5919(3) 0.2380(3) -0.36466(18) 0.0391(6) Uani 1.0 2 d . . .
C25 C -0.3222(2) 0.3268(2) -0.23883(15) 0.0275(5) Uani 1.0 2 d . . .
C26 C -0.1865(2) 0.3602(2) -0.17957(15) 0.0266(5) Uani 1.0 2 d . . .
C27 C 0.1082(2) 0.3672(2) -0.10841(15) 0.0264(5) Uani 1.0 2 d . . .
C28 C 0.0904(2) 0.3177(2) -0.20643(15) 0.0294(5) Uani 1.0 2 d . . .
C29 C 0.1676(3) 0.3684(3) -0.25084(16) 0.0311(5) Uani 1.0 2 d . . .
C30 C 0.2672(3) 0.4681(2) -0.19674(16) 0.0294(5) Uani 1.0 2 d . . .
C31 C 0.4580(3) 0.5941(3) -0.19162(19) 0.0378(6) Uani 1.0 2 d . . .
C32 C 0.2881(3) 0.5166(2) -0.09827(16) 0.0305(5) Uani 1.0 2 d . . .
C33 C 0.2068(3) 0.4672(2) -0.05505(15) 0.0290(5) Uani 1.0 2 d . . .
H1 H 0.0929 -0.0417 0.4015 0.0319 Uiso 1.0 2 calc R . .
H1A H 0.3079 -0.6093 0.4719 0.0753 Uiso 1.0 2 calc R . .
H1B H 0.1723 -0.7040 0.4210 0.0753 Uiso 1.0 2 calc R . .
H1C H 0.1930 -0.5994 0.5183 0.0753 Uiso 1.0 2 calc R . .
H2A H 0.0475 -0.5375 0.3783 0.0745 Uiso 1.0 2 calc R . .
H2B H 0.1602 -0.5497 0.3302 0.0745 Uiso 1.0 2 calc R . .
H3 H 0.4041 0.0407 0.4217 0.0284 Uiso 1.0 2 calc R . .
H3A H 0.1495 -0.3398 0.3911 0.0396 Uiso 1.0 2 calc R . .
H3B H 0.2946 -0.3805 0.4500 0.0396 Uiso 1.0 2 calc R . .
H4 H 0.3710 0.1612 0.3189 0.0307 Uiso 1.0 2 calc R . .
H4A H 0.2387 -0.3887 0.5872 0.0361 Uiso 1.0 2 calc R . .
H4B H 0.0840 -0.3729 0.5278 0.0361 Uiso 1.0 2 calc R . .
H5A H 0.3164 -0.0268 0.9695 0.0646 Uiso 1.0 2 calc R . .
H5B H 0.4096 -0.0491 0.9050 0.0646 Uiso 1.0 2 calc R . .
H5C H 0.2857 -0.1511 0.8844 0.0646 Uiso 1.0 2 calc R . .
H6A H 0.2500 0.0999 0.8542 0.0433 Uiso 1.0 2 calc R . .
H6B H 0.1311 -0.0109 0.8239 0.0433 Uiso 1.0 2 calc R . .
H7A H 0.1691 0.0237 0.6825 0.0382 Uiso 1.0 2 calc R . .
H7B H 0.3232 -0.0030 0.7300 0.0382 Uiso 1.0 2 calc R . .
H8A H 0.0962 -0.1883 0.6677 0.0304 Uiso 1.0 2 calc R . .
H8B H 0.2482 -0.2169 0.7222 0.0304 Uiso 1.0 2 calc R . .
H15 H 0.0406 0.2256 0.2244 0.0317 Uiso 1.0 2 calc R . .
H16 H -0.0595 0.3029 0.0811 0.0336 Uiso 1.0 2 calc R . .
H18 H 0.2658 0.2354 0.0062 0.0312 Uiso 1.0 2 calc R . .
H19 H 0.3686 0.1642 0.1519 0.0302 Uiso 1.0 2 calc R . .
H21 H -0.1328 0.1168 -0.0751 0.0383 Uiso 1.0 2 calc R . .
H22 H -0.3614 0.0672 -0.1663 0.0417 Uiso 1.0 2 calc R . .
H24A H -0.6838 0.1959 -0.4003 0.0469 Uiso 1.0 2 calc R . .
H24B H -0.5453 0.2374 -0.4111 0.0469 Uiso 1.0 2 calc R . .
H24C H -0.5961 0.3254 -0.3344 0.0469 Uiso 1.0 2 calc R . .
H25 H -0.3697 0.3794 -0.2819 0.0330 Uiso 1.0 2 calc R . .
H26 H -0.1429 0.4373 -0.1808 0.0319 Uiso 1.0 2 calc R . .
H28 H 0.0243 0.2482 -0.2432 0.0353 Uiso 1.0 2 calc R . .
H29 H 0.1529 0.3353 -0.3184 0.0373 Uiso 1.0 2 calc R . .
H31A H 0.5035 0.6123 -0.2355 0.0454 Uiso 1.0 2 calc R . .
H31B H 0.5184 0.5538 -0.1406 0.0454 Uiso 1.0 2 calc R . .
H31C H 0.4348 0.6730 -0.1599 0.0454 Uiso 1.0 2 calc R . .
H32 H 0.3574 0.5832 -0.0606 0.0366 Uiso 1.0 2 calc R . .
H33 H 0.2190 0.5022 0.0117 0.0348 Uiso 1.0 2 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 C10 1.210(3) yes . .
O2 C11 1.229(3) yes . .
O3 C13 1.228(3) yes . .
O4 C23 1.369(3) yes . .
O4 C24 1.418(4) yes . .
O5 C30 1.375(4) yes . .
O5 C31 1.417(3) yes . .
N1 C10 1.375(4) yes . .
N1 C12 1.356(3) yes . .
N2 C11 1.373(4) yes . .
N2 C12 1.323(3) yes . .
N3 C12 1.352(3) yes . .
N3 C13 1.417(3) yes . .
N4 C13 1.334(4) yes . .
N4 C14 1.421(3) yes . .
N5 C17 1.414(3) yes . .
N5 C20 1.421(3) yes . .
N5 C27 1.433(4) yes . .
C1 C2 1.485(5) yes . .
C2 C3 1.489(4) yes . .
C3 C4 1.529(4) yes . .
C4 C9 1.555(3) yes . .
C5 C6 1.516(4) yes . .
C6 C7 1.528(4) yes . .
C7 C8 1.523(3) yes . .
C8 C9 1.545(4) yes . .
C9 C10 1.518(3) yes . .
C9 C11 1.529(3) yes . .
C14 C15 1.391(3) yes . .
C14 C19 1.391(4) yes . .
C15 C16 1.384(3) yes . .
C16 C17 1.397(4) yes . .
C17 C18 1.397(3) yes . .
C18 C19 1.383(3) yes . .
C20 C21 1.397(4) yes . .
C20 C26 1.395(3) yes . .
C21 C22 1.375(3) yes . .
C22 C23 1.393(4) yes . .
C23 C25 1.387(4) yes . .
C25 C26 1.391(3) yes . .
C27 C28 1.390(3) yes . .
C27 C33 1.388(3) yes . .
C28 C29 1.379(4) yes . .
C29 C30 1.394(3) yes . .
C30 C32 1.387(4) yes . .
C32 C33 1.393(4) yes . .
N1 H1 0.880 no . .
N3 H3 0.880 no . .
N4 H4 0.880 no . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C23 O4 C24 117.3(2) yes . . .
C30 O5 C31 117.47(19) yes . . .
C10 N1 C12 124.47(18) yes . . .
C11 N2 C12 118.30(19) yes . . .
C12 N3 C13 124.99(18) yes . . .
C13 N4 C14 124.39(17) yes . . .
C17 N5 C20 120.8(2) yes . . .
C17 N5 C27 119.26(18) yes . . .
C20 N5 C27 118.37(18) yes . . .
C1 C2 C3 114.9(3) yes . . .
C2 C3 C4 113.1(3) yes . . .
C3 C4 C9 114.2(2) yes . . .
C5 C6 C7 114.3(3) yes . . .
C6 C7 C8 114.1(3) yes . . .
C7 C8 C9 113.5(2) yes . . .
C4 C9 C8 110.0(2) yes . . .
C4 C9 C10 106.98(14) yes . . .
C4 C9 C11 107.79(18) yes . . .
C8 C9 C10 109.38(18) yes . . .
C8 C9 C11 109.09(14) yes . . .
C10 C9 C11 113.58(19) yes . . .
O1 C10 N1 120.44(19) yes . . .
O1 C10 C9 123.3(3) yes . . .
N1 C10 C9 116.20(19) yes . . .
O2 C11 N2 119.7(2) yes . . .
O2 C11 C9 117.8(2) yes . . .
N2 C11 C9 122.49(17) yes . . .
N1 C12 N2 124.6(3) yes . . .
N1 C12 N3 117.92(18) yes . . .
N2 C12 N3 117.44(19) yes . . .
O3 C13 N3 121.9(3) yes . . .
O3 C13 N4 125.2(2) yes . . .
N3 C13 N4 112.84(18) yes . . .
N4 C14 C15 123.5(3) yes . . .
N4 C14 C19 117.55(19) yes . . .
C15 C14 C19 118.9(2) yes . . .
C14 C15 C16 120.3(3) yes . . .
C15 C16 C17 121.1(2) yes . . .
N5 C17 C16 120.9(2) yes . . .
N5 C17 C18 121.0(3) yes . . .
C16 C17 C18 118.1(2) yes . . .
C17 C18 C19 120.8(3) yes . . .
C14 C19 C18 120.7(2) yes . . .
N5 C20 C21 121.9(2) yes . . .
N5 C20 C26 120.0(2) yes . . .
C21 C20 C26 118.09(19) yes . . .
C20 C21 C22 120.7(3) yes . . .
C21 C22 C23 121.0(3) yes . . .
O4 C23 C22 115.5(3) yes . . .
O4 C23 C25 125.4(2) yes . . .
C22 C23 C25 119.11(19) yes . . .
C23 C25 C26 119.8(2) yes . . .
C20 C26 C25 121.3(2) yes . . .
N5 C27 C28 120.90(18) yes . . .
N5 C27 C33 120.0(2) yes . . .
C28 C27 C33 119.1(3) yes . . .
C27 C28 C29 120.65(19) yes . . .
C28 C29 C30 120.1(2) yes . . .
O5 C30 C29 115.6(2) yes . . .
O5 C30 C32 124.54(19) yes . . .
C29 C30 C32 119.9(3) yes . . .
C30 C32 C33 119.52(19) yes . . .
C27 C33 C32 120.8(2) yes . . .
C10 N1 H1 117.766 no . . .
C12 N1 H1 117.765 no . . .
C12 N3 H3 117.502 no . . .
C13 N3 H3 117.507 no . . .
C13 N4 H4 117.804 no . . .
C14 N4 H4 117.802 no . . .
C2 C1 H1A 109.472 no . . .
C2 C1 H1B 109.471 no . . .
C2 C1 H1C 109.470 no . . .
H1A C1 H1B 109.474 no . . .
H1A C1 H1C 109.474 no . . .
H1B C1 H1C 109.466 no . . .
C1 C2 H2A 108.555 no . . .
C1 C2 H2B 108.556 no . . .
C3 C2 H2A 108.553 no . . .
C3 C2 H2B 108.558 no . . .
H2A C2 H2B 107.536 no . . .
C2 C3 H3A 108.967 no . . .
C2 C3 H3B 108.964 no . . .
C4 C3 H3A 108.964 no . . .
C4 C3 H3B 108.961 no . . .
H3A C3 H3B 107.766 no . . .
C3 C4 H4A 108.711 no . . .
C3 C4 H4B 108.718 no . . .
C9 C4 H4A 108.716 no . . .
C9 C4 H4B 108.715 no . . .
H4A C4 H4B 107.621 no . . .
C6 C5 H5A 109.473 no . . .
C6 C5 H5B 109.475 no . . .
C6 C5 H5C 109.473 no . . .
H5A C5 H5B 109.465 no . . .
H5A C5 H5C 109.471 no . . .
H5B C5 H5C 109.469 no . . .
C5 C6 H6A 108.691 no . . .
C5 C6 H6B 108.692 no . . .
C7 C6 H6A 108.687 no . . .
C7 C6 H6B 108.689 no . . .
H6A C6 H6B 107.615 no . . .
C6 C7 H7A 108.714 no . . .
C6 C7 H7B 108.720 no . . .
C8 C7 H7A 108.728 no . . .
C8 C7 H7B 108.731 no . . .
H7A C7 H7B 107.634 no . . .
C7 C8 H8A 108.864 no . . .
C7 C8 H8B 108.858 no . . .
C9 C8 H8A 108.858 no . . .
C9 C8 H8B 108.858 no . . .
H8A C8 H8B 107.718 no . . .
C14 C15 H15 119.832 no . . .
C16 C15 H15 119.824 no . . .
C15 C16 H16 119.449 no . . .
C17 C16 H16 119.443 no . . .
C17 C18 H18 119.599 no . . .
C19 C18 H18 119.596 no . . .
C14 C19 H19 119.646 no . . .
C18 C19 H19 119.636 no . . .
C20 C21 H21 119.655 no . . .
C22 C21 H21 119.657 no . . .
C21 C22 H22 119.515 no . . .
C23 C22 H22 119.516 no . . .
O4 C24 H24A 109.472 no . . .
O4 C24 H24B 109.472 no . . .
O4 C24 H24C 109.479 no . . .
H24A C24 H24B 109.466 no . . .
H24A C24 H24C 109.470 no . . .
H24B C24 H24C 109.468 no . . .
C23 C25 H25 120.110 no . . .
C26 C25 H25 120.113 no . . .
C20 C26 H26 119.358 no . . .
C25 C26 H26 119.359 no . . .
C27 C28 H28 119.676 no . . .
C29 C28 H28 119.672 no . . .
C28 C29 H29 119.963 no . . .
C30 C29 H29 119.968 no . . .
O5 C31 H31A 109.472 no . . .
O5 C31 H31B 109.472 no . . .
O5 C31 H31C 109.477 no . . .
H31A C31 H31B 109.466 no . . .
H31A C31 H31C 109.468 no . . .
H31B C31 H31C 109.473 no . . .
C30 C32 H32 120.228 no . . .
C33 C32 H32 120.248 no . . .
C27 C33 H33 119.625 no . . .
C32 C33 H33 119.611 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
C24 O4 C23 C22 -171.71(19) no . . . .
C24 O4 C23 C25 7.9(4) no . . . .
C31 O5 C30 C29 -167.22(18) no . . . .
C31 O5 C30 C32 13.0(3) no . . . .
C10 N1 C12 N2 0.8(3) no . . . .
C10 N1 C12 N3 -178.74(16) no . . . .
C12 N1 C10 O1 177.81(17) no . . . .
C12 N1 C10 C9 -4.6(3) no . . . .
C11 N2 C12 N1 0.6(3) no . . . .
C11 N2 C12 N3 -179.88(15) no . . . .
C12 N2 C11 O2 -179.23(17) no . . . .
C12 N2 C11 C9 2.2(3) no . . . .
C12 N3 C13 O3 -2.6(3) no . . . .
C12 N3 C13 N4 177.50(17) no . . . .
C13 N3 C12 N1 -3.7(3) no . . . .
C13 N3 C12 N2 176.74(16) no . . . .
C13 N4 C14 C15 39.0(3) no . . . .
C13 N4 C14 C19 -142.55(19) no . . . .
C14 N4 C13 O3 -8.3(4) no . . . .
C14 N4 C13 N3 171.64(17) no . . . .
C17 N5 C20 C21 -27.7(3) no . . . .
C17 N5 C20 C26 153.57(19) no . . . .
C20 N5 C17 C16 -40.5(3) no . . . .
C20 N5 C17 C18 139.28(19) no . . . .
C17 N5 C27 C28 124.94(19) no . . . .
C17 N5 C27 C33 -54.7(3) no . . . .
C27 N5 C17 C16 153.85(17) no . . . .
C27 N5 C17 C18 -26.4(3) no . . . .
C20 N5 C27 C28 -41.0(3) no . . . .
C20 N5 C27 C33 139.28(18) no . . . .
C27 N5 C20 C21 138.1(2) no . . . .
C27 N5 C20 C26 -40.7(3) no . . . .
C1 C2 C3 C4 -59.3(4) no . . . .
C2 C3 C4 C9 -169.9(2) no . . . .
C3 C4 C9 C8 -177.41(15) no . . . .
C3 C4 C9 C10 63.9(3) no . . . .
C3 C4 C9 C11 -58.6(2) no . . . .
C5 C6 C7 C8 59.7(3) no . . . .
C6 C7 C8 C9 -175.79(16) no . . . .
C7 C8 C9 C4 174.70(15) no . . . .
C7 C8 C9 C10 -68.10(19) no . . . .
C7 C8 C9 C11 56.7(2) no . . . .
C4 C9 C10 O1 65.2(3) no . . . .
C4 C9 C10 N1 -112.3(2) no . . . .
C4 C9 C11 O2 -65.9(3) no . . . .
C4 C9 C11 N2 112.7(2) no . . . .
C8 C9 C10 O1 -53.9(3) no . . . .
C8 C9 C10 N1 128.63(17) no . . . .
C8 C9 C11 O2 53.4(3) no . . . .
C8 C9 C11 N2 -127.95(18) no . . . .
C10 C9 C11 O2 175.73(16) no . . . .
C10 C9 C11 N2 -5.6(3) no . . . .
C11 C9 C10 O1 -176.00(17) no . . . .
C11 C9 C10 N1 6.5(3) no . . . .
N4 C14 C15 C16 178.90(15) no . . . .
N4 C14 C19 C18 179.92(15) no . . . .
C15 C14 C19 C18 -1.6(3) no . . . .
C19 C14 C15 C16 0.5(3) no . . . .
C14 C15 C16 C17 1.4(3) no . . . .
C15 C16 C17 N5 177.64(16) no . . . .
C15 C16 C17 C18 -2.2(3) no . . . .
N5 C17 C18 C19 -178.72(15) no . . . .
C16 C17 C18 C19 1.1(3) no . . . .
C17 C18 C19 C14 0.8(3) no . . . .
N5 C20 C21 C22 -179.47(19) no . . . .
N5 C20 C26 C25 176.91(19) no . . . .
C21 C20 C26 C25 -1.9(4) no . . . .
C26 C20 C21 C22 -0.7(4) no . . . .
C20 C21 C22 C23 2.9(4) no . . . .
C21 C22 C23 O4 177.1(3) no . . . .
C21 C22 C23 C25 -2.5(4) no . . . .
O4 C23 C25 C26 -179.7(2) no . . . .
C22 C23 C25 C26 -0.0(4) no . . . .
C23 C25 C26 C20 2.3(4) no . . . .
N5 C27 C28 C29 179.10(17) no . . . .
N5 C27 C33 C32 178.97(17) no . . . .
C28 C27 C33 C32 -0.7(3) no . . . .
C33 C27 C28 C29 -1.2(3) no . . . .
C27 C28 C29 C30 1.7(4) no . . . .
C28 C29 C30 O5 179.91(19) no . . . .
C28 C29 C30 C32 -0.3(4) no . . . .
O5 C30 C32 C33 178.17(19) no . . . .
C29 C30 C32 C33 -1.6(4) no . . . .
C30 C32 C33 C27 2.1(4) 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 C4 2.987(3) no . .
O1 C7 3.582(3) no . .
O1 C8 2.945(3) no . .
O1 C12 3.501(3) no . .
O2 C3 3.538(3) no . .
O2 C4 2.950(3) no . .
O2 C7 3.343(3) no . .
O2 C8 2.867(3) no . .
O2 C12 3.434(3) no . .
O3 N1 2.567(3) no . .
O3 C12 2.843(3) no . .
O3 C14 2.855(3) no . .
O3 C15 2.920(3) no . .
N1 C3 3.495(3) no . .
N1 C4 3.432(4) no . .
N1 C8 3.584(3) no . .
N1 C11 2.746(3) no . .
N1 C13 2.801(4) no . .
N2 C3 3.546(3) no . .
N2 C4 3.518(3) no . .
N2 C10 2.886(3) no . .
N3 C11 3.542(3) no . .
N4 C12 3.578(3) no . .
C1 C4 3.036(4) no . .
C3 C10 3.026(4) no . .
C3 C11 2.993(3) no . .
C5 C8 3.098(3) no . .
C7 C10 3.093(3) no . .
C7 C11 2.976(4) no . .
C9 C12 2.825(4) no . .
C13 C15 3.039(3) no . .
C13 C19 3.582(4) no . .
C14 C17 2.809(3) no . .
C15 C18 2.770(4) no . .
C16 C19 2.763(3) no . .
C16 C20 2.980(3) no . .
C16 C21 3.070(3) no . .
C17 C21 2.941(3) no . .
C17 C28 3.561(4) no . .
C17 C33 3.033(4) no . .
C18 C27 2.889(4) no . .
C18 C33 3.185(4) no . .
C20 C23 2.805(3) no . .
C20 C28 2.950(4) no . .
C21 C25 2.776(4) no . .
C22 C26 2.756(4) no . .
C24 C25 2.829(3) no . .
C26 C27 2.928(3) no . .
C26 C28 3.152(4) no . .
C27 C30 2.786(4) no . .
C28 C32 2.775(3) no . .
C29 C33 2.768(4) no . .
C31 C32 2.830(5) no . .
O1 O1 3.285(3) no . 2_556
O1 O3 3.570(3) no . 2_556
O1 N1 3.078(3) no . 2_556
O1 C1 3.593(5) no . 2_546
O1 C10 3.350(3) no . 2_556
O1 C29 3.565(3) no . 2_555
O2 N4 2.746(3) no . 2_656
O2 C14 3.485(3) no . 2_656
O2 C19 3.407(3) no . 2_656
O2 C31 3.440(4) no . 1_546
O3 O1 3.570(3) no . 2_556
O3 C6 3.299(3) no . 2_556
O3 C7 3.399(3) no . 2_556
O3 C8 3.507(3) no . 2_556
O4 N2 3.364(3) no . 1_454
O4 C7 3.473(4) no . 1_454
O5 C24 3.391(4) no . 1_655
N1 O1 3.078(3) no . 2_556
N2 O4 3.364(3) no . 1_656
N2 N2 3.578(3) no . 2_656
N2 N3 3.004(3) no . 2_656
N2 C24 3.570(3) no . 1_656
N3 N2 3.004(3) no . 2_656
N3 C23 3.589(3) no . 2_555
N3 C24 3.510(3) no . 1_656
N4 O2 2.746(3) no . 2_656
N4 C1 3.561(4) no . 1_565
N4 C22 3.321(3) no . 2_555
C1 O1 3.593(5) no . 2_546
C1 N4 3.561(4) no . 1_545
C1 C13 3.599(4) no . 1_545
C1 C24 3.402(5) no . 1_646
C2 C15 3.576(4) no . 1_545
C6 O3 3.299(3) no . 2_556
C7 O3 3.399(3) no . 2_556
C7 O4 3.473(4) no . 1_656
C8 O3 3.507(3) no . 2_556
C10 O1 3.350(3) no . 2_556
C12 C24 3.505(3) no . 1_656
C13 C1 3.599(4) no . 1_565
C13 C21 3.591(3) no . 2_555
C13 C22 3.388(4) no . 2_555
C14 O2 3.485(3) no . 2_656
C15 C2 3.576(4) no . 1_565
C18 C31 3.565(3) no . 2_665
C19 O2 3.407(3) no . 2_656
C19 C31 3.342(4) no . 2_665
C21 C13 3.591(3) no . 2_555
C22 N4 3.321(3) no . 2_555
C22 C13 3.388(4) no . 2_555
C23 N3 3.589(3) no . 2_555
C24 O5 3.391(4) no . 1_455
C24 N2 3.570(3) no . 1_454
C24 N3 3.510(3) no . 1_454
C24 C1 3.402(5) no . 1_464
C24 C12 3.505(3) no . 1_454
C29 O1 3.565(3) no . 2_555
C31 O2 3.440(4) no . 1_564
C31 C18 3.565(3) no . 2_665
C31 C19 3.342(4) no . 2_665
O1 H1 2.4122 no . .
O1 H3A 3.1595 no . .
O1 H4B 2.7140 no . .
O1 H7A 3.1292 no . .
O1 H8A 2.6444 no . .
O2 H3B 3.0881 no . .
O2 H4A 2.7070 no . .
O2 H7B 2.8097 no . .
O2 H8B 2.6452 no . .
O3 H1 1.8663 no . .
O3 H3 3.0719 no . .
O3 H4 3.0291 no . .
O3 H15 2.4673 no . .
O4 H22 2.4853 no . .
O4 H25 2.6723 no . .
O5 H29 2.4966 no . .
O5 H32 2.6626 no . .
N1 H3 3.1048 no . .
N1 H3A 2.8604 no . .
N1 H7A 3.3589 no . .
N2 H1 3.1343 no . .
N2 H3 2.4009 no . .
N2 H3A 3.4211 no . .
N2 H3B 3.1389 no . .
N2 H7B 3.2105 no . .
N3 H1 2.4349 no . .
N3 H4 2.3591 no . .
N4 H3 2.3843 no . .
N4 H15 2.6736 no . .
N4 H19 2.5556 no . .
N5 H16 2.6187 no . .
N5 H18 2.6231 no . .
N5 H21 2.6460 no . .
N5 H26 2.6030 no . .
N5 H28 2.6276 no . .
N5 H33 2.6078 no . .
C1 H3A 3.3379 no . .
C1 H3B 2.7265 no . .
C1 H4A 2.7849 no . .
C1 H4B 3.1868 no . .
C2 H4A 2.7793 no . .
C2 H4B 2.6370 no . .
C3 H1A 2.7064 no . .
C3 H1B 3.3338 no . .
C3 H1C 2.7233 no . .
C4 H1A 3.3324 no . .
C4 H1C 2.7171 no . .
C4 H2A 2.7223 no . .
C4 H2B 3.3580 no . .
C4 H8A 2.7467 no . .
C4 H8B 2.6671 no . .
C5 H7A 3.3878 no . .
C5 H7B 2.7684 no . .
C5 H8A 3.4303 no . .
C5 H8B 2.7264 no . .
C6 H8A 2.7775 no . .
C6 H8B 2.7179 no . .
C7 H5A 3.3849 no . .
C7 H5B 2.7143 no . .
C7 H5C 2.8066 no . .
C8 H4A 2.6863 no . .
C8 H4B 2.7251 no . .
C8 H5B 3.3183 no . .
C8 H5C 2.8319 no . .
C8 H6A 3.3919 no . .
C8 H6B 2.7697 no . .
C9 H1 3.2562 no . .
C9 H3A 2.7048 no . .
C9 H3B 2.8487 no . .
C9 H7A 2.7755 no . .
C9 H7B 2.7150 no . .
C10 H3A 2.6190 no . .
C10 H3B 3.4843 no . .
C10 H4A 3.3257 no . .
C10 H4B 2.6254 no . .
C10 H7A 2.7764 no . .
C10 H7B 3.3842 no . .
C10 H8A 2.6337 no . .
C10 H8B 3.3445 no . .
C11 H3A 3.1751 no . .
C11 H3B 2.7173 no . .
C11 H4A 2.6891 no . .
C11 H4B 3.3470 no . .
C11 H7A 3.3148 no . .
C11 H7B 2.5737 no . .
C11 H8A 3.3561 no . .
C11 H8B 2.7207 no . .
C12 H3A 3.2439 no . .
C12 H3B 3.5625 no . .
C13 H1 2.4285 no . .
C13 H15 2.8511 no . .
C14 H16 3.2613 no . .
C14 H18 3.2646 no . .
C15 H4 3.1806 no . .
C15 H19 3.2548 no . .
C16 H18 3.2564 no . .
C16 H21 2.6928 no . .
C17 H15 3.2755 no . .
C17 H19 3.2706 no . .
C17 H21 2.6686 no . .
C17 H33 2.8686 no . .
C18 H16 3.2552 no . .
C18 H33 3.0647 no . .
C19 H4 2.5940 no . .
C19 H15 3.2560 no . .
C20 H16 2.7562 no . .
C20 H22 3.2618 no . .
C20 H25 3.2828 no . .
C20 H28 2.7209 no . .
C21 H16 2.7986 no . .
C21 H26 3.2539 no . .
C21 H28 3.5248 no . .
C22 H25 3.2584 no . .
C23 H21 3.2619 no . .
C23 H24A 3.1949 no . .
C23 H24B 2.5981 no . .
C23 H24C 2.6318 no . .
C23 H26 3.2571 no . .
C24 H25 2.5457 no . .
C25 H22 3.2535 no . .
C25 H24B 2.7753 no . .
C25 H24C 2.7490 no . .
C26 H21 3.2556 no . .
C26 H28 2.9428 no . .
C27 H18 2.5912 no . .
C27 H26 2.6932 no . .
C27 H29 3.2619 no . .
C27 H32 3.2731 no . .
C28 H18 3.3268 no . .
C28 H26 2.9483 no . .
C28 H33 3.2527 no . .
C29 H32 3.2660 no . .
C30 H28 3.2580 no . .
C30 H31A 3.2003 no . .
C30 H31B 2.5896 no . .
C30 H31C 2.6537 no . .
C30 H33 3.2569 no . .
C31 H32 2.5444 no . .
C32 H29 3.2635 no . .
C32 H31B 2.7779 no . .
C32 H31C 2.7510 no . .
C33 H18 2.8339 no . .
C33 H26 3.4939 no . .
C33 H28 3.2526 no . .
H1 H3 3.3039 no . .
H1 H3A 3.2883 no . .
H1A H2A 2.8268 no . .
H1A H2B 2.3381 no . .
H1A H3A 3.5931 no . .
H1A H3B 2.5582 no . .
H1A H4A 2.9441 no . .
H1B H2A 2.3188 no . .
H1B H2B 2.3052 no . .
H1B H3B 3.5979 no . .
H1C H2A 2.3241 no . .
H1C H2B 2.8264 no . .
H1C H3B 3.0519 no . .
H1C H4A 2.2831 no . .
H1C H4B 2.7479 no . .
H2A H3A 2.3174 no . .
H2A H3B 2.8337 no . .
H2A H4A 3.1234 no . .
H2A H4B 2.4718 no . .
H2B H3A 2.3098 no . .
H2B H3B 2.3215 no . .
H2B H4B 3.5483 no . .
H3 H4 2.1210 no . .
H3A H4A 2.8614 no . .
H3A H4B 2.4385 no . .
H3B H4A 2.3226 no . .
H3B H4B 2.8610 no . .
H4 H15 3.4375 no . .
H4 H19 2.4628 no . .
H4A H8A 2.9970 no . .
H4A H8B 2.4371 no . .
H4B H8A 2.5633 no . .
H4B H8B 2.9356 no . .
H5A H6A 2.3087 no . .
H5A H6B 2.3808 no . .
H5B H6A 2.3990 no . .
H5B H6B 2.8508 no . .
H5B H7B 2.5628 no . .
H5B H8B 2.8717 no . .
H5C H6A 2.8488 no . .
H5C H6B 2.3252 no . .
H5C H7B 3.1432 no . .
H5C H8A 3.0549 no . .
H5C H8B 2.2538 no . .
H6A H7A 2.3417 no . .
H6A H7B 2.3557 no . .
H6B H7A 2.3553 no . .
H6B H7B 2.8622 no . .
H6B H8A 2.6221 no . .
H6B H8B 3.0126 no . .
H7A H8A 2.3481 no . .
H7A H8B 2.8595 no . .
H7B H8A 2.8594 no . .
H7B H8B 2.3965 no . .
H15 H16 2.3239 no . .
H16 H21 2.6297 no . .
H18 H19 2.3222 no . .
H18 H33 2.9390 no . .
H21 H22 2.3130 no . .
H24A H25 3.5162 no . .
H24B H25 2.3906 no . .
H24C H25 2.2759 no . .
H25 H26 2.3338 no . .
H26 H28 2.9872 no . .
H28 H29 2.3236 no . .
H31A H32 3.5146 no . .
H31B H32 2.4072 no . .
H31C H32 2.2629 no . .
H32 H33 2.3407 no . .
O1 H1 2.7960 no . 2_556
O1 H1B 3.0617 no . 2_546
O1 H1C 3.2039 no . 2_546
O1 H7A 3.0405 no . 2_556
O1 H24A 2.9702 no . 2_455
O1 H28 3.4862 no . 2_555
O1 H29 2.7316 no . 2_555
O2 H3 2.9470 no . 2_656
O2 H4 1.8867 no . 2_656
O2 H19 2.8070 no . 2_656
O2 H22 3.5718 no . 1_656
O2 H31A 2.7800 no . 1_546
O2 H31C 3.3260 no . 1_546
O3 H1B 2.8698 no . 1_565
O3 H6B 2.4903 no . 2_556
O3 H7A 3.0340 no . 2_556
O3 H8A 2.7646 no . 2_556
O3 H28 3.2300 no . 2_555
O4 H3 3.3114 no . 2_555
O4 H7A 3.4957 no . 1_454
O4 H7B 2.6212 no . 1_454
O5 H1C 3.2145 no . 1_564
O5 H4A 2.7223 no . 1_564
O5 H8B 3.1786 no . 1_564
O5 H24C 2.4444 no . 1_655
N1 H7A 3.3867 no . 2_556
N1 H24A 3.3215 no . 1_656
N1 H28 3.1542 no . 2_555
N2 H3 2.1266 no . 2_656
N2 H4 2.9787 no . 2_656
N2 H24A 3.2674 no . 1_656
N2 H24B 3.4890 no . 1_656
N2 H24B 3.1548 no . 2_555
N3 H1B 3.3940 no . 1_565
N3 H3 3.3101 no . 2_656
N3 H24A 3.1006 no . 1_656
N3 H24B 3.0682 no . 1_656
N4 H1A 3.3843 no . 1_565
N4 H1B 2.9277 no . 1_565
N4 H22 2.9623 no . 2_555
N5 H33 3.5325 no . 2_565
C1 H4B 3.2278 no . 2_546
C1 H8A 3.5138 no . 2_546
C1 H15 3.3405 no . 1_545
C1 H24A 3.1307 no . 1_646
C1 H24B 3.2837 no . 1_646
C1 H24C 3.2209 no . 1_646
C2 H4B 3.2973 no . 2_546
C2 H15 3.1680 no . 1_545
C2 H26 3.4467 no . 2_555
C3 H25 3.4504 no . 2_555
C3 H26 3.5760 no . 2_555
C4 H2A 3.3925 no . 2_546
C5 H5B 3.2488 no . 2_657
C5 H18 3.4377 no . 1_556
C5 H31C 3.2900 no . 1_546
C6 H15 3.5065 no . 2_556
C6 H18 3.1423 no . 1_556
C6 H28 3.4932 no . 1_556
C7 H1 3.4606 no . 2_556
C7 H24A 3.5814 no . 1_656
C8 H15 3.3883 no . 2_556
C8 H31C 3.5915 no . 1_546
C10 H1 3.4262 no . 2_556
C10 H28 3.5019 no . 2_555
C10 H29 3.3854 no . 2_555
C11 H3 2.9429 no . 2_656
C11 H4 2.7633 no . 2_656
C12 H3 3.1265 no . 2_656
C12 H24A 2.9454 no . 1_656
C12 H24B 3.3902 no . 1_656
C13 H1B 2.7502 no . 1_565
C13 H22 3.3991 no . 2_555
C14 H1B 3.4247 no . 1_565
C14 H2B 3.3186 no . 1_565
C14 H21 3.3813 no . 2_555
C14 H22 3.2511 no . 2_555
C14 H31A 3.4977 no . 2_665
C15 H1B 3.2708 no . 1_565
C15 H2B 2.8321 no . 1_565
C15 H6B 3.2314 no . 2_556
C15 H8A 3.5309 no . 2_556
C16 H2B 3.4197 no . 1_565
C16 H26 3.1938 no . 2_565
C17 H26 3.4084 no . 2_565
C18 H5A 3.2052 no . 1_554
C18 H6A 3.1243 no . 1_554
C18 H31A 3.3529 no . 2_665
C18 H31B 3.2726 no . 2_665
C18 H31C 3.4829 no . 2_665
C19 H5A 3.2269 no . 1_554
C19 H21 3.4571 no . 2_555
C19 H22 3.0081 no . 2_555
C19 H31A 2.8548 no . 2_665
C19 H31B 3.4296 no . 2_665
C19 H31C 3.2123 no . 2_665
C20 H33 3.0455 no . 2_565
C21 H5A 3.5433 no . 2_556
C22 H4 3.4889 no . 2_555
C22 H5A 3.4299 no . 2_556
C22 H19 3.4166 no . 2_555
C23 H3 3.4974 no . 2_555
C24 H1A 3.0687 no . 1_464
C24 H1B 3.4428 no . 1_464
C24 H1C 3.1392 no . 1_464
C24 H3 3.4587 no . 1_454
C24 H7B 3.4189 no . 1_454
C24 H29 3.1967 no . 1_455
C25 H3A 3.3960 no . 2_555
C25 H3B 3.3857 no . 2_555
C25 H31B 3.4272 no . 1_455
C25 H33 3.2949 no . 2_565
C26 H2B 3.3652 no . 2_555
C26 H3A 3.2563 no . 2_555
C26 H33 2.7900 no . 2_565
C27 H6A 3.3529 no . 1_554
C27 H16 3.5958 no . 2_565
C28 H3A 3.0523 no . 2_555
C28 H6A 3.0290 no . 1_554
C28 H7A 3.5732 no . 1_554
C29 H1C 3.5936 no . 1_564
C29 H2A 3.2512 no . 2_555
C29 H3A 3.2410 no . 2_555
C29 H6A 3.5288 no . 1_554
C29 H24A 3.4714 no . 1_655
C29 H24C 3.1902 no . 1_655
C30 H24C 3.1238 no . 1_655
C31 H4A 3.3090 no . 1_564
C31 H5C 3.5918 no . 1_564
C31 H8B 3.1622 no . 1_564
C31 H18 3.4112 no . 2_665
C31 H19 2.9983 no . 2_665
C31 H24C 3.1676 no . 1_655
C31 H25 3.3809 no . 1_655
C32 H16 3.2199 no . 2_565
C33 H16 2.9940 no . 2_565
C33 H31B 3.3463 no . 2_665
H1 O1 2.7960 no . 2_556
H1 C7 3.4606 no . 2_556
H1 C10 3.4262 no . 2_556
H1 H6B 3.4908 no . 2_556
H1 H7A 2.6483 no . 2_556
H1 H8A 3.3256 no . 2_556
H1 H24A 3.5714 no . 1_656
H1 H28 2.8043 no . 2_555
H1A N4 3.3843 no . 1_545
H1A C24 3.0687 no . 1_646
H1A H4 3.2986 no . 1_545
H1A H24A 3.0602 no . 1_646
H1A H24B 2.7302 no . 1_646
H1A H24C 2.9004 no . 1_646
H1B O1 3.0617 no . 2_546
H1B O3 2.8698 no . 1_545
H1B N3 3.3940 no . 1_545
H1B N4 2.9277 no . 1_545
H1B C13 2.7502 no . 1_545
H1B C14 3.4247 no . 1_545
H1B C15 3.2708 no . 1_545
H1B C24 3.4428 no . 1_646
H1B H4 3.2499 no . 1_545
H1B H4B 3.1810 no . 2_546
H1B H8A 2.7973 no . 2_546
H1B H15 2.6815 no . 1_545
H1B H24A 2.9556 no . 1_646
H1B H24B 3.3094 no . 1_646
H1B H24C 3.5202 no . 1_646
H1C O1 3.2039 no . 2_546
H1C O5 3.2145 no . 1_546
H1C C24 3.1392 no . 1_646
H1C C29 3.5936 no . 1_546
H1C H4B 2.7770 no . 2_546
H1C H24A 2.8455 no . 1_646
H1C H24B 3.2970 no . 1_646
H1C H24C 2.7748 no . 1_646
H1C H29 2.8013 no . 1_546
H2A C4 3.3925 no . 2_546
H2A C29 3.2512 no . 2_555
H2A H4A 3.3657 no . 2_546
H2A H4B 2.5770 no . 2_546
H2A H8A 3.1429 no . 2_546
H2A H15 3.0813 no . 1_545
H2A H29 3.1260 no . 2_555
H2B C14 3.3186 no . 1_545
H2B C15 2.8321 no . 1_545
H2B C16 3.4197 no . 1_545
H2B C26 3.3652 no . 2_555
H2B H15 2.6431 no . 1_545
H2B H25 3.2066 no . 2_555
H2B H26 2.6623 no . 2_555
H3 O2 2.9470 no . 2_656
H3 O4 3.3114 no . 2_555
H3 N2 2.1266 no . 2_656
H3 N3 3.3101 no . 2_656
H3 C11 2.9429 no . 2_656
H3 C12 3.1265 no . 2_656
H3 C23 3.4974 no . 2_555
H3 C24 3.4587 no . 1_656
H3 H3 2.7876 no . 2_656
H3 H22 3.5965 no . 2_555
H3 H24A 3.2954 no . 1_656
H3 H24B 2.8253 no . 1_656
H3 H24B 3.4099 no . 2_555
H3A C25 3.3960 no . 2_555
H3A C26 3.2563 no . 2_555
H3A C28 3.0523 no . 2_555
H3A C29 3.2410 no . 2_555
H3A H25 3.2889 no . 2_555
H3A H26 3.0675 no . 2_555
H3A H28 2.6818 no . 2_555
H3A H29 3.0162 no . 2_555
H3B C25 3.3857 no . 2_555
H3B H24B 3.3257 no . 2_555
H3B H25 2.8714 no . 2_555
H4 O2 1.8867 no . 2_656
H4 N2 2.9787 no . 2_656
H4 C11 2.7633 no . 2_656
H4 C22 3.4889 no . 2_555
H4 H1A 3.2986 no . 1_565
H4 H1B 3.2499 no . 1_565
H4 H22 2.9989 no . 2_555
H4 H31A 3.3786 no . 2_665
H4A O5 2.7223 no . 1_546
H4A C31 3.3090 no . 1_546
H4A H2A 3.3657 no . 2_546
H4A H31A 3.0846 no . 1_546
H4A H31C 3.4897 no . 1_546
H4B C1 3.2278 no . 2_546
H4B C2 3.2973 no . 2_546
H4B H1B 3.1810 no . 2_546
H4B H1C 2.7770 no . 2_546
H4B H2A 2.5770 no . 2_546
H4B H4B 3.0496 no . 2_546
H4B H29 3.3214 no . 2_555
H5A C18 3.2052 no . 1_556
H5A C19 3.2269 no . 1_556
H5A C21 3.5433 no . 2_556
H5A C22 3.4299 no . 2_556
H5A H5B 2.8400 no . 2_657
H5A H18 2.8956 no . 1_556
H5A H19 2.9451 no . 1_556
H5A H21 3.1379 no . 2_556
H5A H22 2.8886 no . 2_556
H5B C5 3.2488 no . 2_657
H5B H5A 2.8400 no . 2_657
H5B H5B 2.7633 no . 2_657
H5B H19 3.0114 no . 2_656
H5B H22 3.2856 no . 1_656
H5B H31C 3.0379 no . 1_546
H5C C31 3.5918 no . 1_546
H5C H15 3.2697 no . 2_556
H5C H16 3.1192 no . 2_556
H5C H31C 2.6562 no . 1_546
H5C H32 3.1729 no . 1_546
H6A C18 3.1243 no . 1_556
H6A C27 3.3529 no . 1_556
H6A C28 3.0290 no . 1_556
H6A C29 3.5288 no . 1_556
H6A H18 2.3938 no . 1_556
H6A H28 3.0046 no . 1_556
H6B O3 2.4903 no . 2_556
H6B C15 3.2314 no . 2_556
H6B H1 3.4908 no . 2_556
H6B H15 2.7346 no . 2_556
H6B H18 3.2873 no . 1_556
H6B H28 3.2477 no . 1_556
H7A O1 3.0405 no . 2_556
H7A O3 3.0340 no . 2_556
H7A O4 3.4957 no . 1_656
H7A N1 3.3867 no . 2_556
H7A C28 3.5732 no . 1_556
H7A H1 2.6483 no . 2_556
H7A H24A 3.0776 no . 1_656
H7A H28 3.1558 no . 1_556
H7A H29 3.3859 no . 1_556
H7B O4 2.6212 no . 1_656
H7B C24 3.4189 no . 1_656
H7B H22 3.1558 no . 1_656
H7B H24A 3.1264 no . 1_656
H8A O3 2.7646 no . 2_556
H8A C1 3.5138 no . 2_546
H8A C15 3.5309 no . 2_556
H8A H1 3.3256 no . 2_556
H8A H1B 2.7973 no . 2_546
H8A H2A 3.1429 no . 2_546
H8A H15 2.5873 no . 2_556
H8B O5 3.1786 no . 1_546
H8B C31 3.1622 no . 1_546
H8B H15 3.4444 no . 2_556
H8B H31A 3.2742 no . 1_546
H8B H31C 2.6132 no . 1_546
H15 C1 3.3405 no . 1_565
H15 C2 3.1680 no . 1_565
H15 C6 3.5065 no . 2_556
H15 C8 3.3883 no . 2_556
H15 H1B 2.6815 no . 1_565
H15 H2A 3.0813 no . 1_565
H15 H2B 2.6431 no . 1_565
H15 H5C 3.2697 no . 2_556
H15 H6B 2.7346 no . 2_556
H15 H8A 2.5873 no . 2_556
H15 H8B 3.4444 no . 2_556
H16 C27 3.5958 no . 2_565
H16 C32 3.2199 no . 2_565
H16 C33 2.9940 no . 2_565
H16 H5C 3.1192 no . 2_556
H16 H26 3.2553 no . 2_565
H16 H32 3.3735 no . 2_565
H16 H33 2.9703 no . 2_565
H18 C5 3.4377 no . 1_554
H18 C6 3.1423 no . 1_554
H18 C31 3.4112 no . 2_665
H18 H5A 2.8956 no . 1_554
H18 H6A 2.3938 no . 1_554
H18 H6B 3.2873 no . 1_554
H18 H31A 3.4637 no . 2_665
H18 H31B 3.0347 no . 2_665
H18 H31C 3.1823 no . 2_665
H19 O2 2.8070 no . 2_656
H19 C22 3.4166 no . 2_555
H19 C31 2.9983 no . 2_665
H19 H5A 2.9451 no . 1_554
H19 H5B 3.0114 no . 2_656
H19 H22 2.5547 no . 2_555
H19 H31A 2.5981 no . 2_665
H19 H31B 3.3038 no . 2_665
H19 H31C 2.6541 no . 2_665
H21 C14 3.3813 no . 2_555
H21 C19 3.4571 no . 2_555
H21 H5A 3.1379 no . 2_556
H22 O2 3.5718 no . 1_454
H22 N4 2.9623 no . 2_555
H22 C13 3.3991 no . 2_555
H22 C14 3.2511 no . 2_555
H22 C19 3.0081 no . 2_555
H22 H3 3.5965 no . 2_555
H22 H4 2.9989 no . 2_555
H22 H5A 2.8886 no . 2_556
H22 H5B 3.2856 no . 1_454
H22 H7B 3.1558 no . 1_454
H22 H19 2.5547 no . 2_555
H24A O1 2.9702 no . 2_455
H24A N1 3.3215 no . 1_454
H24A N2 3.2674 no . 1_454
H24A N3 3.1006 no . 1_454
H24A C1 3.1307 no . 1_464
H24A C7 3.5814 no . 1_454
H24A C12 2.9454 no . 1_454
H24A C29 3.4714 no . 1_455
H24A H1 3.5714 no . 1_454
H24A H1A 3.0602 no . 1_464
H24A H1B 2.9556 no . 1_464
H24A H1C 2.8455 no . 1_464
H24A H3 3.2954 no . 1_454
H24A H7A 3.0776 no . 1_454
H24A H7B 3.1264 no . 1_454
H24A H29 2.7882 no . 1_455
H24B N2 3.4890 no . 1_454
H24B N2 3.1548 no . 2_555
H24B N3 3.0682 no . 1_454
H24B C1 3.2837 no . 1_464
H24B C12 3.3902 no . 1_454
H24B H1A 2.7302 no . 1_464
H24B H1B 3.3094 no . 1_464
H24B H1C 3.2970 no . 1_464
H24B H3 2.8253 no . 1_454
H24B H3 3.4099 no . 2_555
H24B H3B 3.3257 no . 2_555
H24C O5 2.4444 no . 1_455
H24C C1 3.2209 no . 1_464
H24C C29 3.1902 no . 1_455
H24C C30 3.1238 no . 1_455
H24C C31 3.1676 no . 1_455
H24C H1A 2.9004 no . 1_464
H24C H1B 3.5202 no . 1_464
H24C H1C 2.7748 no . 1_464
H24C H29 2.7736 no . 1_455
H24C H31A 3.1542 no . 1_455
H24C H31B 3.2457 no . 1_455
H25 C3 3.4504 no . 2_555
H25 C31 3.3809 no . 1_455
H25 H2B 3.2066 no . 2_555
H25 H3A 3.2889 no . 2_555
H25 H3B 2.8714 no . 2_555
H25 H31A 2.9823 no . 1_455
H25 H31B 3.1338 no . 1_455
H26 C2 3.4467 no . 2_555
H26 C3 3.5760 no . 2_555
H26 C16 3.1938 no . 2_565
H26 C17 3.4084 no . 2_565
H26 H2B 2.6623 no . 2_555
H26 H3A 3.0675 no . 2_555
H26 H16 3.2553 no . 2_565
H26 H33 2.8657 no . 2_565
H28 O1 3.4862 no . 2_555
H28 O3 3.2300 no . 2_555
H28 N1 3.1542 no . 2_555
H28 C6 3.4932 no . 1_554
H28 C10 3.5019 no . 2_555
H28 H1 2.8043 no . 2_555
H28 H3A 2.6818 no . 2_555
H28 H6A 3.0046 no . 1_554
H28 H6B 3.2477 no . 1_554
H28 H7A 3.1558 no . 1_554
H29 O1 2.7316 no . 2_555
H29 C10 3.3854 no . 2_555
H29 C24 3.1967 no . 1_655
H29 H1C 2.8013 no . 1_564
H29 H2A 3.1260 no . 2_555
H29 H3A 3.0162 no . 2_555
H29 H4B 3.3214 no . 2_555
H29 H7A 3.3859 no . 1_554
H29 H24A 2.7882 no . 1_655
H29 H24C 2.7736 no . 1_655
H31A O2 2.7800 no . 1_564
H31A C14 3.4977 no . 2_665
H31A C18 3.3529 no . 2_665
H31A C19 2.8548 no . 2_665
H31A H4 3.3786 no . 2_665
H31A H4A 3.0846 no . 1_564
H31A H8B 3.2742 no . 1_564
H31A H18 3.4637 no . 2_665
H31A H19 2.5981 no . 2_665
H31A H24C 3.1542 no . 1_655
H31A H25 2.9823 no . 1_655
H31B C18 3.2726 no . 2_665
H31B C19 3.4296 no . 2_665
H31B C25 3.4272 no . 1_655
H31B C33 3.3463 no . 2_665
H31B H18 3.0347 no . 2_665
H31B H19 3.3038 no . 2_665
H31B H24C 3.2457 no . 1_655
H31B H25 3.1338 no . 1_655
H31B H32 3.4193 no . 2_665
H31B H33 2.9208 no . 2_665
H31C O2 3.3260 no . 1_564
H31C C5 3.2900 no . 1_564
H31C C8 3.5915 no . 1_564
H31C C18 3.4829 no . 2_665
H31C C19 3.2123 no . 2_665
H31C H4A 3.4897 no . 1_564
H31C H5B 3.0379 no . 1_564
H31C H5C 2.6562 no . 1_564
H31C H8B 2.6132 no . 1_564
H31C H18 3.1823 no . 2_665
H31C H19 2.6541 no . 2_665
H32 H5C 3.1729 no . 1_564
H32 H16 3.3735 no . 2_565
H32 H31B 3.4193 no . 2_665
H33 N5 3.5325 no . 2_565
H33 C20 3.0455 no . 2_565
H33 C25 3.2949 no . 2_565
H33 C26 2.7900 no . 2_565
H33 H16 2.9703 no . 2_565
H33 H26 2.8657 no . 2_565
H33 H31B 2.9208 no . 2_665

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O3 . . . 2.567(3) 0.880 1.866 135.3 no
N3 H3 N2 . . 2_656 3.004(3) 0.880 2.127 174.4 no
N4 H4 O2 . . 2_656 2.746(3) 0.880 1.887 165.0 no

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

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 989918'
