# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_02

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

_chemical_formula_sum            'C26 H31 N3 O5'
_chemical_formula_moiety         'C26 H31 N3 O5'
_chemical_formula_weight         465.55
_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                   6.7701(15)
_cell_length_b                   11.166(3)
_cell_length_c                   17.891(4)
_cell_angle_alpha                74.170(5)
_cell_angle_beta                 82.524(6)
_cell_angle_gamma                85.510(6)
_cell_volume                     1288.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10408
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.70
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496.00
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.992

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            14009
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_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             5896
_reflns_number_gt                3505
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1512
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5896
_refine_ls_number_parameters     308
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0620P)²+0.0737P] 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         0.260
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.011(2)

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 0.6127(2) 0.07558(14) 0.10149(8) 0.0378(4) Uani 1.0 2 d . . .
O2 O 0.3464(2) 0.18577(13) 0.04699(8) 0.0348(4) Uani 1.0 2 d . . .
O3 O -0.0403(2) -0.24099(14) 0.22622(9) 0.0423(4) Uani 1.0 2 d . . .
O4 O 0.16107(19) 0.23669(13) 0.20742(9) 0.0352(4) Uani 1.0 2 d . . .
O5 O -0.1599(2) 0.17889(14) 0.22199(9) 0.0425(5) Uani 1.0 2 d . . .
N6 N 0.0953(3) 0.07664(16) 0.16345(10) 0.0316(5) Uani 1.0 2 d . . .
N7 N 0.0628(3) -0.14618(16) 0.22128(10) 0.0311(5) Uani 1.0 2 d . . .
N8 N 0.2991(3) 0.04653(16) 0.16281(10) 0.0311(5) Uani 1.0 2 d . . .
C9 C 0.4370(3) 0.10280(18) 0.10229(12) 0.0289(5) Uani 1.0 2 d . . .
C10 C 0.2249(3) -0.14991(19) 0.25582(11) 0.0274(5) Uani 1.0 2 d . . .
C11 C 0.4661(3) -0.00445(19) 0.27878(12) 0.0302(5) Uani 1.0 2 d . . .
C12 C 0.2974(3) -0.27013(19) 0.30659(12) 0.0299(5) Uani 1.0 2 d . . .
C13 C 0.4992(3) -0.3040(2) 0.29771(13) 0.0341(5) Uani 1.0 2 d . . .
C14 C 0.3415(3) -0.03679(18) 0.23575(11) 0.0277(5) Uani 1.0 2 d . . .
C15 C 0.5011(3) -0.06574(18) 0.36007(12) 0.0297(5) Uani 1.0 2 d . . .
C16 C 0.0166(3) 0.1678(2) 0.20135(12) 0.0330(5) Uani 1.0 2 d . . .
C17 C -0.0150(3) -0.02992(19) 0.16693(13) 0.0337(5) Uani 1.0 2 d . . .
C18 C 0.4675(4) 0.2661(2) -0.02064(12) 0.0362(6) Uani 1.0 2 d . . .
C19 C 0.5738(4) -0.4128(2) 0.34651(14) 0.0436(6) Uani 1.0 2 d . . .
C20 C 0.3437(4) -0.1053(2) 0.41753(13) 0.0391(6) Uani 1.0 2 d . . .
C21 C 0.1689(4) -0.3470(2) 0.36391(13) 0.0399(6) Uani 1.0 2 d . . .
C22 C 0.5663(4) -0.1727(3) 0.51551(14) 0.0508(7) Uani 1.0 2 d . . .
C23 C 0.1167(4) 0.3440(2) 0.24208(13) 0.0383(6) Uani 1.0 2 d . . .
C24 C 0.6925(4) -0.0782(3) 0.38303(13) 0.0405(6) Uani 1.0 2 d . . .
C25 C 0.3766(4) -0.1590(3) 0.49424(14) 0.0502(7) Uani 1.0 2 d . . .
C26 C 0.2460(4) -0.4546(3) 0.41267(14) 0.0497(7) Uani 1.0 2 d . . .
C27 C 0.4482(5) -0.4873(3) 0.40395(15) 0.0521(7) Uani 1.0 2 d . . .
C28 C 0.7241(4) -0.1326(3) 0.45958(14) 0.0506(7) Uani 1.0 2 d . . .
C29 C 0.6082(4) 0.3374(3) 0.00823(15) 0.0511(7) Uani 1.0 2 d . . .
C30 C 0.0241(4) 0.2989(3) 0.32588(15) 0.0593(8) Uani 1.0 2 d . . .
C31 C 0.5770(4) 0.1875(3) -0.07086(14) 0.0535(7) Uani 1.0 2 d . . .
C32 C 0.3238(4) 0.3904(3) 0.23772(16) 0.0527(7) Uani 1.0 2 d . . .
C33 C 0.3084(4) 0.3514(3) -0.06304(15) 0.0541(7) Uani 1.0 2 d . . .
C34 C -0.0131(4) 0.4411(3) 0.19204(16) 0.0555(7) Uani 1.0 2 d . . .
H11 H 0.5410 0.0669 0.2536 0.0363 Uiso 1.0 2 calc R . .
H13 H 0.5866 -0.2527 0.2581 0.0409 Uiso 1.0 2 calc R . .
H17A H -0.0073 -0.0422 0.1139 0.0404 Uiso 1.0 2 calc R . .
H17B H -0.1569 -0.0141 0.1847 0.0404 Uiso 1.0 2 calc R . .
H19 H 0.7119 -0.4356 0.3402 0.0523 Uiso 1.0 2 calc R . .
H20 H 0.2114 -0.0951 0.4038 0.0469 Uiso 1.0 2 calc R . .
H21 H 0.0301 -0.3259 0.3695 0.0479 Uiso 1.0 2 calc R . .
H22 H 0.5886 -0.2095 0.5684 0.0610 Uiso 1.0 2 calc R . .
H24 H 0.8023 -0.0487 0.3453 0.0486 Uiso 1.0 2 calc R . .
H25 H 0.2672 -0.1868 0.5326 0.0602 Uiso 1.0 2 calc R . .
H26 H 0.1597 -0.5064 0.4524 0.0597 Uiso 1.0 2 calc R . .
H27 H 0.4996 -0.5611 0.4376 0.0625 Uiso 1.0 2 calc R . .
H28 H 0.8559 -0.1426 0.4739 0.0607 Uiso 1.0 2 calc R . .
H29A H 0.7087 0.2793 0.0351 0.0613 Uiso 1.0 2 calc R . .
H29B H 0.5330 0.3804 0.0446 0.0613 Uiso 1.0 2 calc R . .
H29C H 0.6743 0.3986 -0.0363 0.0613 Uiso 1.0 2 calc R . .
H30A H -0.1090 0.2693 0.3268 0.0712 Uiso 1.0 2 calc R . .
H30B H 0.0133 0.3675 0.3508 0.0712 Uiso 1.0 2 calc R . .
H30C H 0.1080 0.2305 0.3544 0.0712 Uiso 1.0 2 calc R . .
H31A H 0.6785 0.1331 -0.0422 0.0642 Uiso 1.0 2 calc R . .
H31B H 0.6414 0.2419 -0.1191 0.0642 Uiso 1.0 2 calc R . .
H31C H 0.4822 0.1364 -0.0839 0.0642 Uiso 1.0 2 calc R . .
H32A H 0.3804 0.4183 0.1829 0.0633 Uiso 1.0 2 calc R . .
H32B H 0.4095 0.3228 0.2659 0.0633 Uiso 1.0 2 calc R . .
H32C H 0.3154 0.4602 0.2616 0.0633 Uiso 1.0 2 calc R . .
H33A H 0.2405 0.4018 -0.0295 0.0650 Uiso 1.0 2 calc R . .
H33B H 0.2114 0.3012 -0.0755 0.0650 Uiso 1.0 2 calc R . .
H33C H 0.3706 0.4064 -0.1115 0.0650 Uiso 1.0 2 calc R . .
H34A H 0.0538 0.4669 0.1386 0.0666 Uiso 1.0 2 calc R . .
H34B H -0.0363 0.5136 0.2135 0.0666 Uiso 1.0 2 calc R . .
H34C H -0.1410 0.4061 0.1915 0.0666 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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 C9 1.204(3) yes . .
O2 C9 1.335(3) yes . .
O2 C18 1.485(3) yes . .
O3 N7 1.290(3) yes . .
O4 C16 1.324(3) yes . .
O4 C23 1.487(3) yes . .
O5 C16 1.211(3) yes . .
N6 N8 1.394(3) yes . .
N6 C16 1.406(3) yes . .
N6 C17 1.436(3) yes . .
N7 C10 1.320(3) yes . .
N7 C17 1.499(3) yes . .
N8 C9 1.377(3) yes . .
N8 C14 1.430(3) yes . .
C10 C12 1.488(3) yes . .
C10 C14 1.477(3) yes . .
C11 C14 1.343(4) yes . .
C11 C15 1.470(3) yes . .
C12 C13 1.390(3) yes . .
C12 C21 1.396(3) yes . .
C13 C19 1.390(3) yes . .
C15 C20 1.389(3) yes . .
C15 C24 1.395(3) yes . .
C18 C29 1.509(4) yes . .
C18 C31 1.511(4) yes . .
C18 C33 1.517(4) yes . .
C19 C27 1.374(4) yes . .
C20 C25 1.379(4) yes . .
C21 C26 1.388(3) yes . .
C22 C25 1.372(4) yes . .
C22 C28 1.377(4) yes . .
C23 C30 1.512(4) yes . .
C23 C32 1.518(4) yes . .
C23 C34 1.509(4) yes . .
C24 C28 1.376(4) yes . .
C26 C27 1.389(4) yes . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 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
C9 O2 C18 119.79(15) yes . . .
C16 O4 C23 120.87(16) yes . . .
N8 N6 C16 117.46(19) yes . . .
N8 N6 C17 111.36(16) yes . . .
C16 N6 C17 121.46(16) yes . . .
O3 N7 C10 125.09(17) yes . . .
O3 N7 C17 112.04(17) yes . . .
C10 N7 C17 122.77(18) yes . . .
N6 N8 C9 122.60(16) yes . . .
N6 N8 C14 110.66(14) yes . . .
C9 N8 C14 126.34(16) yes . . .
O1 C9 O2 127.11(17) yes . . .
O1 C9 N8 122.44(17) yes . . .
O2 C9 N8 110.43(16) yes . . .
N7 C10 C12 119.61(19) yes . . .
N7 C10 C14 118.38(17) yes . . .
C12 C10 C14 121.66(18) yes . . .
C14 C11 C15 128.06(18) yes . . .
C10 C12 C13 118.65(17) yes . . .
C10 C12 C21 121.64(18) yes . . .
C13 C12 C21 119.68(18) yes . . .
C12 C13 C19 120.25(19) yes . . .
N8 C14 C10 111.80(18) yes . . .
N8 C14 C11 120.10(18) yes . . .
C10 C14 C11 127.99(17) yes . . .
C11 C15 C20 121.17(19) yes . . .
C11 C15 C24 120.92(17) yes . . .
C20 C15 C24 117.8(2) yes . . .
O4 C16 O5 127.9(3) yes . . .
O4 C16 N6 109.89(17) yes . . .
O5 C16 N6 122.2(3) yes . . .
N6 C17 N7 112.14(18) yes . . .
O2 C18 C29 109.73(18) yes . . .
O2 C18 C31 109.79(18) yes . . .
O2 C18 C33 101.87(17) yes . . .
C29 C18 C31 112.0(2) yes . . .
C29 C18 C33 111.9(2) yes . . .
C31 C18 C33 111.0(2) yes . . .
C13 C19 C27 120.1(3) yes . . .
C15 C20 C25 121.0(3) yes . . .
C12 C21 C26 119.3(2) yes . . .
C25 C22 C28 119.5(3) yes . . .
O4 C23 C30 109.84(19) yes . . .
O4 C23 C32 101.49(18) yes . . .
O4 C23 C34 109.7(2) yes . . .
C30 C23 C32 111.3(3) yes . . .
C30 C23 C34 112.9(2) yes . . .
C32 C23 C34 110.97(19) yes . . .
C15 C24 C28 120.8(2) yes . . .
C20 C25 C22 120.4(3) yes . . .
C21 C26 C27 120.7(2) yes . . .
C19 C27 C26 119.9(3) yes . . .
C22 C28 C24 120.5(3) yes . . .
C14 C11 H11 115.962 no . . .
C15 C11 H11 115.978 no . . .
C12 C13 H13 119.871 no . . .
C19 C13 H13 119.874 no . . .
N6 C17 H17A 109.179 no . . .
N6 C17 H17B 109.179 no . . .
N7 C17 H17A 109.180 no . . .
N7 C17 H17B 109.177 no . . .
H17A C17 H17B 107.894 no . . .
C13 C19 H19 119.928 no . . .
C27 C19 H19 119.925 no . . .
C15 C20 H20 119.490 no . . .
C25 C20 H20 119.490 no . . .
C12 C21 H21 120.336 no . . .
C26 C21 H21 120.338 no . . .
C25 C22 H22 120.266 no . . .
C28 C22 H22 120.264 no . . .
C15 C24 H24 119.587 no . . .
C28 C24 H24 119.590 no . . .
C20 C25 H25 119.808 no . . .
C22 C25 H25 119.802 no . . .
C21 C26 H26 119.665 no . . .
C27 C26 H26 119.661 no . . .
C19 C27 H27 120.054 no . . .
C26 C27 H27 120.051 no . . .
C22 C28 H28 119.758 no . . .
C24 C28 H28 119.757 no . . .
C18 C29 H29A 109.469 no . . .
C18 C29 H29B 109.469 no . . .
C18 C29 H29C 109.478 no . . .
H29A C29 H29B 109.469 no . . .
H29A C29 H29C 109.468 no . . .
H29B C29 H29C 109.475 no . . .
C23 C30 H30A 109.472 no . . .
C23 C30 H30B 109.474 no . . .
C23 C30 H30C 109.475 no . . .
H30A C30 H30B 109.472 no . . .
H30A C30 H30C 109.469 no . . .
H30B C30 H30C 109.464 no . . .
C18 C31 H31A 109.474 no . . .
C18 C31 H31B 109.473 no . . .
C18 C31 H31C 109.473 no . . .
H31A C31 H31B 109.470 no . . .
H31A C31 H31C 109.473 no . . .
H31B C31 H31C 109.464 no . . .
C23 C32 H32A 109.467 no . . .
C23 C32 H32B 109.469 no . . .
C23 C32 H32C 109.473 no . . .
H32A C32 H32B 109.467 no . . .
H32A C32 H32C 109.481 no . . .
H32B C32 H32C 109.470 no . . .
C18 C33 H33A 109.468 no . . .
C18 C33 H33B 109.465 no . . .
C18 C33 H33C 109.471 no . . .
H33A C33 H33B 109.468 no . . .
H33A C33 H33C 109.476 no . . .
H33B C33 H33C 109.478 no . . .
C23 C34 H34A 109.473 no . . .
C23 C34 H34B 109.475 no . . .
C23 C34 H34C 109.473 no . . .
H34A C34 H34B 109.461 no . . .
H34A C34 H34C 109.472 no . . .
H34B C34 H34C 109.473 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
C9 O2 C18 C29 -56.3(3) no . . . .
C9 O2 C18 C31 67.3(3) no . . . .
C9 O2 C18 C33 -174.98(17) no . . . .
C18 O2 C9 O1 -7.1(4) no . . . .
C18 O2 C9 N8 174.46(17) no . . . .
C16 O4 C23 C30 61.1(3) no . . . .
C16 O4 C23 C32 179.00(15) no . . . .
C16 O4 C23 C34 -63.6(2) no . . . .
C23 O4 C16 O5 -0.8(3) no . . . .
C23 O4 C16 N6 177.16(14) no . . . .
N8 N6 C16 O4 20.5(2) no . . . .
N8 N6 C16 O5 -161.43(16) no . . . .
C16 N6 N8 C9 -93.6(3) no . . . .
C16 N6 N8 C14 79.67(19) no . . . .
N8 N6 C17 N7 40.3(3) no . . . .
C17 N6 N8 C9 119.85(19) no . . . .
C17 N6 N8 C14 -66.9(2) no . . . .
C16 N6 C17 N7 -104.71(19) no . . . .
C17 N6 C16 O4 163.51(16) no . . . .
C17 N6 C16 O5 -18.4(3) no . . . .
O3 N7 C10 C12 -1.6(3) no . . . .
O3 N7 C10 C14 171.72(16) no . . . .
O3 N7 C17 N6 177.95(15) no . . . .
C10 N7 C17 N6 -5.6(3) no . . . .
C17 N7 C10 C12 -177.59(16) no . . . .
C17 N7 C10 C14 -4.3(3) no . . . .
N6 N8 C9 O1 -179.1(2) no . . . .
N6 N8 C9 O2 -0.6(3) no . . . .
N6 N8 C14 C10 55.3(3) no . . . .
N6 N8 C14 C11 -121.19(18) no . . . .
C9 N8 C14 C10 -131.8(2) no . . . .
C9 N8 C14 C11 51.7(3) no . . . .
C14 N8 C9 O1 8.7(4) no . . . .
C14 N8 C9 O2 -172.72(19) no . . . .
N7 C10 C12 C13 133.9(2) no . . . .
N7 C10 C12 C21 -48.0(3) no . . . .
N7 C10 C14 N8 -19.8(3) no . . . .
N7 C10 C14 C11 156.33(18) no . . . .
C12 C10 C14 N8 153.36(17) no . . . .
C12 C10 C14 C11 -30.5(3) no . . . .
C14 C10 C12 C13 -39.2(3) no . . . .
C14 C10 C12 C21 138.9(2) no . . . .
C14 C11 C15 C20 -43.8(4) no . . . .
C14 C11 C15 C24 140.7(2) no . . . .
C15 C11 C14 N8 168.31(18) no . . . .
C15 C11 C14 C10 -7.6(4) no . . . .
C10 C12 C13 C19 177.0(2) no . . . .
C10 C12 C21 C26 -176.3(2) no . . . .
C13 C12 C21 C26 1.8(4) no . . . .
C21 C12 C13 C19 -1.2(4) no . . . .
C12 C13 C19 C27 -0.1(4) no . . . .
C11 C15 C20 C25 -177.85(19) no . . . .
C11 C15 C24 C28 178.3(2) no . . . .
C20 C15 C24 C28 2.6(4) no . . . .
C24 C15 C20 C25 -2.2(4) no . . . .
C13 C19 C27 C26 0.7(5) no . . . .
C15 C20 C25 C22 1.1(4) no . . . .
C12 C21 C26 C27 -1.2(4) no . . . .
C25 C22 C28 C24 0.6(4) no . . . .
C28 C22 C25 C20 -0.2(4) no . . . .
C15 C24 C28 C22 -1.9(4) no . . . .
C21 C26 C27 C19 -0.0(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 N6 3.534(3) no . .
O1 C11 3.101(3) no . .
O1 C14 2.878(3) no . .
O1 C18 2.822(3) no . .
O1 C29 2.944(3) no . .
O1 C31 3.029(3) no . .
O2 O4 3.159(3) no . .
O2 N6 2.595(2) no . .
O2 C16 3.289(3) no . .
O3 N6 3.571(3) no . .
O3 C12 2.808(3) no . .
O3 C21 2.921(3) no . .
O4 N8 2.537(3) no . .
O4 C9 3.073(3) no . .
O4 C11 3.329(3) no . .
O4 C14 3.132(3) no . .
O4 C17 3.573(3) no . .
O5 N8 3.499(3) no . .
O5 C17 2.831(3) no . .
O5 C23 2.848(3) no . .
O5 C30 3.004(4) no . .
O5 C34 3.052(3) no . .
N6 C10 2.766(3) no . .
N6 C11 3.370(3) no . .
N7 N8 2.676(3) no . .
N7 C13 3.553(3) no . .
N7 C16 3.419(3) no . .
N7 C21 3.026(3) no . .
C9 C10 3.598(3) no . .
C9 C11 3.083(3) no . .
C9 C16 3.291(3) no . .
C9 C17 3.428(3) no . .
C9 C29 2.932(3) no . .
C9 C31 3.028(4) no . .
C10 C15 3.162(4) no . .
C10 C20 3.274(4) no . .
C11 C12 3.151(4) no . .
C11 C13 3.262(4) no . .
C12 C15 3.171(4) no . .
C12 C20 3.110(4) no . .
C12 C27 2.780(3) no . .
C13 C14 3.046(3) no . .
C13 C15 3.155(4) no . .
C13 C20 3.503(4) no . .
C13 C26 2.764(3) no . .
C14 C16 3.039(3) no . .
C14 C17 2.835(3) no . .
C14 C20 3.133(3) no . .
C15 C22 2.789(4) no . .
C16 C30 2.988(4) no . .
C16 C34 3.004(4) no . .
C19 C21 2.782(4) no . .
C20 C21 3.437(4) no . .
C20 C28 2.747(4) no . .
C24 C25 2.750(4) no . .
O1 O5 3.293(3) no . 1_655
O1 N6 3.586(3) no . 1_655
O1 C17 2.943(3) no . 1_655
O1 C31 3.497(4) no . 2_655
O3 C13 3.266(3) no . 1_455
O3 C19 3.494(3) no . 1_455
O5 O1 3.293(3) no . 1_455
O5 C11 3.262(3) no . 1_455
O5 C24 3.568(3) no . 1_455
N6 O1 3.586(3) no . 1_455
N7 C31 3.492(3) no . 2_655
N8 C31 3.447(4) no . 2_655
C9 C31 3.448(4) no . 2_655
C10 C31 3.527(4) no . 2_655
C11 O5 3.262(3) no . 1_655
C13 O3 3.266(3) no . 1_655
C17 O1 2.943(3) no . 1_455
C19 O3 3.494(3) no . 1_655
C24 O5 3.568(3) no . 1_655
C25 C28 3.568(4) no . 2_656
C27 C27 3.528(4) no . 2_646
C28 C25 3.568(4) no . 2_656
C31 O1 3.497(4) no . 2_655
C31 N7 3.492(3) no . 2_655
C31 N8 3.447(4) no . 2_655
C31 C9 3.448(4) no . 2_655
C31 C10 3.527(4) no . 2_655
C33 C34 3.500(4) no . 2_565
C34 C33 3.500(4) no . 2_565
O1 H11 2.6770 no . .
O1 H29A 2.3588 no . .
O1 H29B 3.2979 no . .
O1 H31A 2.4624 no . .
O1 H31C 3.4182 no . .
O2 H17A 3.4919 no . .
O2 H29A 2.7013 no . .
O2 H29B 2.5857 no . .
O2 H29C 3.2910 no . .
O2 H31A 2.7050 no . .
O2 H31B 3.2932 no . .
O2 H31C 2.5880 no . .
O2 H33A 2.5281 no . .
O2 H33B 2.4691 no . .
O2 H33C 3.2039 no . .
O3 H17A 2.5581 no . .
O3 H17B 2.5311 no . .
O3 H21 2.5721 no . .
O4 H11 3.1345 no . .
O4 H30A 2.7101 no . .
O4 H30B 3.2954 no . .
O4 H30C 2.5889 no . .
O4 H32A 2.5152 no . .
O4 H32B 2.4710 no . .
O4 H32C 3.2015 no . .
O4 H34A 2.6204 no . .
O4 H34B 3.2946 no . .
O4 H34C 2.6633 no . .
O5 H17A 3.5484 no . .
O5 H17B 2.4216 no . .
O5 H30A 2.4319 no . .
O5 H30C 3.3549 no . .
O5 H34A 3.4947 no . .
O5 H34C 2.4554 no . .
N6 H11 3.5823 no . .
N7 H21 2.8494 no . .
N8 H11 2.5138 no . .
N8 H17A 2.7056 no . .
N8 H17B 3.1640 no . .
C9 H11 2.7999 no . .
C9 H17A 3.4828 no . .
C9 H29A 2.7228 no . .
C9 H29B 3.0807 no . .
C9 H31A 2.8246 no . .
C9 H31C 3.2253 no . .
C10 H11 3.3429 no . .
C10 H13 2.6221 no . .
C10 H17A 3.0733 no . .
C10 H17B 3.1292 no . .
C10 H20 2.8641 no . .
C10 H21 2.6951 no . .
C11 H13 2.9348 no . .
C11 H20 2.6526 no . .
C11 H24 2.6551 no . .
C11 H32B 3.5910 no . .
C12 H19 3.2665 no . .
C12 H20 2.9317 no . .
C12 H26 3.2607 no . .
C13 H21 3.2690 no . .
C13 H27 3.2538 no . .
C14 H13 2.7831 no . .
C14 H17A 3.4310 no . .
C14 H17B 3.5817 no . .
C14 H20 2.9277 no . .
C15 H13 3.1040 no . .
C15 H25 3.2631 no . .
C15 H28 3.2638 no . .
C16 H17A 3.1781 no . .
C16 H17B 2.5273 no . .
C16 H30A 2.7914 no . .
C16 H30C 3.1497 no . .
C16 H34A 3.2395 no . .
C16 H34C 2.7570 no . .
C19 H26 3.2464 no . .
C20 H11 3.2235 no . .
C20 H22 3.2463 no . .
C20 H24 3.2440 no . .
C21 H13 3.2671 no . .
C21 H20 3.1270 no . .
C21 H27 3.2680 no . .
C22 H20 3.2404 no . .
C22 H24 3.2433 no . .
C24 H11 2.7118 no . .
C24 H13 3.5096 no . .
C24 H20 3.2444 no . .
C24 H22 3.2475 no . .
C25 H28 3.2319 no . .
C26 H19 3.2501 no . .
C27 H13 3.2505 no . .
C27 H21 3.2700 no . .
C28 H25 3.2330 no . .
C29 H31A 2.6610 no . .
C29 H31B 2.7441 no . .
C29 H31C 3.3410 no . .
C29 H33A 2.6579 no . .
C29 H33B 3.3428 no . .
C29 H33C 2.7515 no . .
C30 H32A 3.3435 no . .
C30 H32B 2.6936 no . .
C30 H32C 2.7003 no . .
C30 H34A 3.3534 no . .
C30 H34B 2.7176 no . .
C30 H34C 2.7170 no . .
C31 H29A 2.6613 no . .
C31 H29B 3.3416 no . .
C31 H29C 2.7426 no . .
C31 H33A 3.3381 no . .
C31 H33B 2.6930 no . .
C31 H33C 2.6861 no . .
C32 H29B 3.5868 no . .
C32 H30A 3.3446 no . .
C32 H30B 2.6965 no . .
C32 H30C 2.6947 no . .
C32 H34A 2.6441 no . .
C32 H34B 2.7289 no . .
C32 H34C 3.3361 no . .
C33 H29A 3.3468 no . .
C33 H29B 2.7029 no . .
C33 H29C 2.7008 no . .
C33 H31A 3.3393 no . .
C33 H31B 2.6895 no . .
C33 H31C 2.6870 no . .
C34 H30A 2.6799 no . .
C34 H30B 2.7580 no . .
C34 H30C 3.3510 no . .
C34 H32A 2.6436 no . .
C34 H32B 3.3338 no . .
C34 H32C 2.7343 no . .
H11 H13 3.5375 no . .
H11 H20 3.4489 no . .
H11 H24 2.5954 no . .
H11 H32B 2.9831 no . .
H13 H19 2.3367 no . .
H13 H24 3.5789 no . .
H19 H27 2.3240 no . .
H20 H21 3.1745 no . .
H20 H25 2.3193 no . .
H20 H30C 3.5351 no . .
H21 H26 2.3377 no . .
H22 H25 2.3233 no . .
H22 H28 2.3272 no . .
H24 H28 2.3166 no . .
H26 H27 2.3346 no . .
H29A H31A 2.4440 no . .
H29A H31B 2.9961 no . .
H29A H31C 3.5376 no . .
H29A H33A 3.5594 no . .
H29B H31A 3.5385 no . .
H29B H32A 2.6837 no . .
H29B H33A 2.4848 no . .
H29B H33B 3.5637 no . .
H29B H33C 3.0661 no . .
H29C H31A 2.9931 no . .
H29C H31B 2.6214 no . .
H29C H33A 2.9217 no . .
H29C H33C 2.5835 no . .
H30A H32B 3.5839 no . .
H30A H32C 3.5898 no . .
H30A H34A 3.5761 no . .
H30A H34B 2.9534 no . .
H30A H34C 2.5118 no . .
H30B H32A 3.5872 no . .
H30B H32B 2.9825 no . .
H30B H32C 2.5258 no . .
H30B H34B 2.5968 no . .
H30B H34C 3.0707 no . .
H30C H32A 3.5825 no . .
H30C H32B 2.5165 no . .
H30C H32C 2.9898 no . .
H30C H34C 3.5805 no . .
H31A H33B 3.5822 no . .
H31A H33C 3.5783 no . .
H31B H33A 3.5775 no . .
H31B H33B 2.9854 no . .
H31B H33C 2.5094 no . .
H31C H33A 3.5790 no . .
H31C H33B 2.5141 no . .
H31C H33C 2.9711 no . .
H32A H34A 2.4174 no . .
H32A H34B 2.9722 no . .
H32A H34C 3.5244 no . .
H32B H34A 3.5209 no . .
H32C H34A 2.9816 no . .
H32C H34B 2.6065 no . .
H33A H34A 3.3505 no . .
O1 H17A 2.8028 no . 1_655
O1 H17B 2.2795 no . 1_655
O1 H31C 2.6102 no . 2_655
O3 H13 2.5217 no . 1_455
O3 H19 2.9926 no . 1_455
O3 H24 3.4399 no . 1_455
O3 H31B 3.1027 no . 2_655
O3 H33B 3.3146 no . 2_555
O3 H34B 2.8088 no . 1_545
O5 H11 2.3869 no . 1_455
O5 H24 2.8793 no . 1_455
O5 H29A 3.4353 no . 1_455
O5 H32B 3.3249 no . 1_455
N6 H24 3.5712 no . 1_455
N7 H13 3.4445 no . 1_455
N7 H24 3.0365 no . 1_455
N7 H31A 3.4177 no . 2_655
N7 H31B 2.8761 no . 2_655
N8 H31A 3.3068 no . 2_655
N8 H31B 3.4975 no . 2_655
N8 H31C 2.9856 no . 2_655
C9 H17B 3.2983 no . 1_655
C9 H31A 3.2856 no . 2_655
C9 H31C 2.7833 no . 2_655
C10 H24 3.3640 no . 1_455
C10 H31B 2.9166 no . 2_655
C10 H31C 3.4089 no . 2_655
C11 H17B 2.8805 no . 1_655
C12 H31B 3.2568 no . 2_655
C12 H32C 3.3122 no . 1_545
C13 H31B 3.3286 no . 2_655
C13 H32C 3.2477 no . 1_545
C14 H17B 3.4103 no . 1_655
C14 H31B 3.4809 no . 2_655
C14 H31C 3.2617 no . 2_655
C15 H17B 3.5876 no . 1_655
C16 H11 3.4237 no . 1_455
C16 H24 3.2809 no . 1_455
C17 H11 3.4354 no . 1_455
C17 H24 3.2265 no . 1_455
C17 H31A 3.3417 no . 2_655
C17 H31B 3.5119 no . 2_655
C19 H21 3.4160 no . 1_655
C19 H32C 3.1044 no . 1_545
C19 H34B 3.5212 no . 1_645
C20 H28 3.3495 no . 1_455
C21 H19 3.4326 no . 1_455
C21 H30B 3.5106 no . 1_545
C21 H32C 3.2113 no . 1_545
C22 H27 2.9130 no . 2_646
C22 H30C 3.3155 no . 2_656
C24 H17B 3.4545 no . 1_655
C24 H20 3.5653 no . 1_655
C24 H21 3.4877 no . 1_655
C25 H27 3.1192 no . 2_646
C25 H28 3.5760 no . 1_455
C25 H30A 3.4256 no . 2_556
C26 H26 3.3835 no . 2_546
C26 H27 3.4163 no . 2_646
C26 H30B 3.1305 no . 1_545
C26 H32C 3.0716 no . 1_545
C27 H22 3.3094 no . 2_646
C27 H27 3.0945 no . 2_646
C27 H32C 3.0219 no . 1_545
C28 H20 3.3441 no . 1_655
C28 H21 3.4459 no . 1_655
C28 H30C 3.5175 no . 2_656
C29 H29B 3.1430 no . 2_665
C29 H29C 3.5035 no . 2_665
C29 H33A 3.2934 no . 2_665
C30 H19 3.5523 no . 1_465
C30 H22 3.3614 no . 2_656
C30 H25 3.0374 no . 2_556
C31 H13 3.5341 no . 2_655
C31 H17A 3.3265 no . 2_655
C32 H33C 3.3541 no . 2_665
C33 H29B 3.3706 no . 2_665
C33 H32A 3.5086 no . 2_665
C33 H34A 3.2468 no . 2_565
C33 H34B 3.3998 no . 2_565
C33 H34C 3.2710 no . 2_565
C34 H19 3.5623 no . 1_465
C34 H29C 3.5335 no . 2_665
C34 H33A 3.4441 no . 2_565
C34 H33B 3.3581 no . 2_565
C34 H33C 3.1241 no . 2_565
H11 O5 2.3869 no . 1_655
H11 C16 3.4237 no . 1_655
H11 C17 3.4354 no . 1_655
H11 H17B 2.4866 no . 1_655
H13 O3 2.5217 no . 1_655
H13 N7 3.4445 no . 1_655
H13 C31 3.5341 no . 2_655
H13 H17B 3.1722 no . 1_655
H13 H31B 3.0644 no . 2_655
H13 H31C 3.1133 no . 2_655
H13 H33B 3.5389 no . 2_655
H13 H33C 3.4769 no . 2_655
H17A O1 2.8028 no . 1_455
H17A C31 3.3265 no . 2_655
H17A H31A 2.6914 no . 2_655
H17A H31B 3.1932 no . 2_655
H17A H33B 3.5633 no . 2_555
H17B O1 2.2795 no . 1_455
H17B C9 3.2983 no . 1_455
H17B C11 2.8805 no . 1_455
H17B C14 3.4103 no . 1_455
H17B C15 3.5876 no . 1_455
H17B C24 3.4545 no . 1_455
H17B H11 2.4866 no . 1_455
H17B H13 3.1722 no . 1_455
H17B H24 2.7735 no . 1_455
H17B H31C 3.5797 no . 2_555
H19 O3 2.9926 no . 1_655
H19 C21 3.4326 no . 1_655
H19 C30 3.5523 no . 1_645
H19 C34 3.5623 no . 1_645
H19 H21 2.7338 no . 1_655
H19 H30A 3.4802 no . 1_645
H19 H30B 2.8644 no . 1_645
H19 H32C 3.5915 no . 1_545
H19 H34B 2.8119 no . 1_645
H19 H34C 3.5765 no . 1_645
H20 C24 3.5653 no . 1_455
H20 C28 3.3441 no . 1_455
H20 H24 3.0438 no . 1_455
H20 H28 2.5883 no . 1_455
H21 C19 3.4160 no . 1_455
H21 C24 3.4877 no . 1_455
H21 C28 3.4459 no . 1_455
H21 H19 2.7338 no . 1_455
H21 H24 3.2922 no . 1_455
H21 H26 3.3715 no . 2_546
H21 H28 3.1948 no . 1_455
H21 H30B 3.5413 no . 1_545
H22 C27 3.3094 no . 2_646
H22 C30 3.3614 no . 2_656
H22 H26 3.5693 no . 2_646
H22 H27 2.7081 no . 2_646
H22 H30A 3.5459 no . 2_556
H22 H30B 3.3684 no . 2_656
H22 H30C 2.5827 no . 2_656
H22 H32B 2.8900 no . 2_656
H24 O3 3.4399 no . 1_655
H24 O5 2.8793 no . 1_655
H24 N6 3.5712 no . 1_655
H24 N7 3.0365 no . 1_655
H24 C10 3.3640 no . 1_655
H24 C16 3.2809 no . 1_655
H24 C17 3.2265 no . 1_655
H24 H17B 2.7735 no . 1_655
H24 H20 3.0438 no . 1_655
H24 H21 3.2922 no . 1_655
H24 H30A 3.5672 no . 1_655
H25 C30 3.0374 no . 2_556
H25 H27 3.0668 no . 2_646
H25 H28 3.0595 no . 1_455
H25 H30A 2.5518 no . 2_556
H25 H30B 3.0507 no . 2_556
H25 H30C 3.0169 no . 2_556
H26 C26 3.3835 no . 2_546
H26 H21 3.3715 no . 2_546
H26 H22 3.5693 no . 2_646
H26 H26 2.5920 no . 2_546
H26 H27 3.4666 no . 2_646
H26 H30B 2.8911 no . 1_545
H26 H32C 3.5503 no . 1_545
H27 C22 2.9130 no . 2_646
H27 C25 3.1192 no . 2_646
H27 C26 3.4163 no . 2_646
H27 C27 3.0945 no . 2_646
H27 H22 2.7081 no . 2_646
H27 H25 3.0668 no . 2_646
H27 H26 3.4666 no . 2_646
H27 H27 2.9169 no . 2_646
H27 H32C 3.4784 no . 1_545
H28 C20 3.3495 no . 1_655
H28 C25 3.5760 no . 1_655
H28 H20 2.5883 no . 1_655
H28 H21 3.1948 no . 1_655
H28 H25 3.0595 no . 1_655
H28 H30C 2.9954 no . 2_656
H29A O5 3.4353 no . 1_655
H29A H33A 3.5767 no . 2_665
H29B C29 3.1430 no . 2_665
H29B C33 3.3706 no . 2_665
H29B H29B 2.7489 no . 2_665
H29B H29C 2.7187 no . 2_665
H29B H33A 2.9076 no . 2_665
H29B H33C 3.0865 no . 2_665
H29C C29 3.5035 no . 2_665
H29C C34 3.5335 no . 2_665
H29C H29B 2.7187 no . 2_665
H29C H29C 3.5140 no . 2_665
H29C H32A 2.8987 no . 2_665
H29C H33A 2.9134 no . 2_665
H29C H34A 2.6549 no . 2_665
H30A C25 3.4256 no . 2_556
H30A H19 3.4802 no . 1_465
H30A H22 3.5459 no . 2_556
H30A H24 3.5672 no . 1_455
H30A H25 2.5518 no . 2_556
H30A H32B 3.5268 no . 1_455
H30B C21 3.5106 no . 1_565
H30B C26 3.1305 no . 1_565
H30B H19 2.8644 no . 1_465
H30B H21 3.5413 no . 1_565
H30B H22 3.3684 no . 2_656
H30B H25 3.0507 no . 2_556
H30B H26 2.8911 no . 1_565
H30C C22 3.3155 no . 2_656
H30C C28 3.5175 no . 2_656
H30C H22 2.5827 no . 2_656
H30C H25 3.0169 no . 2_556
H30C H28 2.9954 no . 2_656
H31A N7 3.4177 no . 2_655
H31A N8 3.3068 no . 2_655
H31A C9 3.2856 no . 2_655
H31A C17 3.3417 no . 2_655
H31A H17A 2.6914 no . 2_655
H31A H31C 3.3914 no . 2_655
H31B O3 3.1027 no . 2_655
H31B N7 2.8761 no . 2_655
H31B N8 3.4975 no . 2_655
H31B C10 2.9166 no . 2_655
H31B C12 3.2568 no . 2_655
H31B C13 3.3286 no . 2_655
H31B C14 3.4809 no . 2_655
H31B C17 3.5119 no . 2_655
H31B H13 3.0644 no . 2_655
H31B H17A 3.1932 no . 2_655
H31C O1 2.6102 no . 2_655
H31C N8 2.9856 no . 2_655
H31C C9 2.7833 no . 2_655
H31C C10 3.4089 no . 2_655
H31C C14 3.2617 no . 2_655
H31C H13 3.1133 no . 2_655
H31C H17B 3.5797 no . 2_555
H31C H31A 3.3914 no . 2_655
H32A C33 3.5086 no . 2_665
H32A H29C 2.8987 no . 2_665
H32A H33C 2.6263 no . 2_665
H32A H34C 3.2548 no . 1_655
H32B O5 3.3249 no . 1_655
H32B H22 2.8900 no . 2_656
H32B H30A 3.5268 no . 1_655
H32B H34C 3.2576 no . 1_655
H32C C12 3.3122 no . 1_565
H32C C13 3.2477 no . 1_565
H32C C19 3.1044 no . 1_565
H32C C21 3.2113 no . 1_565
H32C C26 3.0716 no . 1_565
H32C C27 3.0219 no . 1_565
H32C H19 3.5915 no . 1_565
H32C H26 3.5503 no . 1_565
H32C H27 3.4784 no . 1_565
H32C H33C 3.2831 no . 2_665
H33A C29 3.2934 no . 2_665
H33A C34 3.4441 no . 2_565
H33A H29A 3.5767 no . 2_665
H33A H29B 2.9076 no . 2_665
H33A H29C 2.9134 no . 2_665
H33A H34A 2.9865 no . 2_565
H33A H34B 3.5956 no . 2_565
H33A H34C 3.2161 no . 2_565
H33B O3 3.3146 no . 2_555
H33B C34 3.3581 no . 2_565
H33B H13 3.5389 no . 2_655
H33B H17A 3.5633 no . 2_555
H33B H34A 3.0667 no . 2_565
H33B H34B 3.0615 no . 2_565
H33B H34C 3.3953 no . 2_565
H33C C32 3.3541 no . 2_665
H33C C34 3.1241 no . 2_565
H33C H13 3.4769 no . 2_655
H33C H29B 3.0865 no . 2_665
H33C H32A 2.6263 no . 2_665
H33C H32C 3.2831 no . 2_665
H33C H34A 3.1378 no . 2_565
H33C H34B 3.0207 no . 2_565
H33C H34C 2.6991 no . 2_565
H34A C33 3.2468 no . 2_565
H34A H29C 2.6549 no . 2_665
H34A H33A 2.9865 no . 2_565
H34A H33B 3.0667 no . 2_565
H34A H33C 3.1378 no . 2_565
H34B O3 2.8088 no . 1_565
H34B C19 3.5212 no . 1_465
H34B C33 3.3998 no . 2_565
H34B H19 2.8119 no . 1_465
H34B H33A 3.5956 no . 2_565
H34B H33B 3.0615 no . 2_565
H34B H33C 3.0207 no . 2_565
H34C C33 3.2710 no . 2_565
H34C H19 3.5765 no . 1_465
H34C H32A 3.2548 no . 1_455
H34C H32B 3.2576 no . 1_455
H34C H33A 3.2161 no . 2_565
H34C H33B 3.3953 no . 2_565
H34C H33C 2.6991 no . 2_565

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

#==============================================================================
# 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 961608'
