# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_1_tacn_Tb

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

_chemical_formula_sum            'C37 H50 N3 O4 Tb'
_chemical_formula_moiety         'C37 H50 N3 O4 Tb'
_chemical_formula_weight         759.75
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.901(6)
_cell_length_b                   14.273(10)
_cell_length_c                   16.298(10)
_cell_angle_alpha                69.07(3)
_cell_angle_beta                 76.98(4)
_cell_angle_gamma                85.52(4)
_cell_volume                     1673(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5808
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780.00
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.806

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            19591
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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             7638
_reflns_number_gt                6634
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1119
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7638
_refine_ls_number_parameters     406
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0537P)²+1.7727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.59
_refine_diff_density_min         -1.64
_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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.82214(3) 0.67945(2) 0.18834(2) 0.01843(9) Uani 1 2 d . . .
O1 O 0.7859(4) 0.7645(2) 0.0522(2) 0.0210(7) Uani 1 2 d . . .
O2 O 0.6063(4) 0.6912(2) 0.2954(2) 0.0210(7) Uani 1 2 d . . .
O3 O 0.9579(4) 0.5368(2) 0.2036(2) 0.0197(7) Uani 1 2 d . . .
O4 O 0.6104(4) 0.5710(2) 0.1752(2) 0.0213(7) Uani 1 2 d . . .
N1 N 1.1245(5) 0.7487(3) 0.1012(3) 0.0181(8) Uani 1 2 d . . .
N2 N 0.8648(5) 0.8506(3) 0.1939(3) 0.0186(8) Uani 1 2 d . . .
N3 N 1.0188(5) 0.6672(3) 0.2950(3) 0.0180(8) Uani 1 2 d . . .
C1 C 1.1458(6) 0.8569(3) 0.0836(3) 0.0194(9) Uani 1 2 d . . .
C2 C 0.9747(6) 0.9084(3) 0.1054(3) 0.0191(9) Uani 1 2 d . . .
C3 C 0.9443(6) 0.8474(4) 0.2705(3) 0.0202(9) Uani 1 2 d . . .
C4 C 0.9493(6) 0.7411(3) 0.3381(3) 0.0190(9) Uani 1 2 d . . .
C5 C 1.2072(6) 0.6847(4) 0.2511(3) 0.0202(9) Uani 1 2 d . . .
C6 C 1.2488(6) 0.6864(4) 0.1559(3) 0.0198(9) Uani 1 2 d . . .
C7 C 1.1529(6) 0.7253(4) 0.0165(3) 0.0190(9) Uani 1 2 d . . .
C8 C 1.0558(6) 0.7883(3) -0.0535(3) 0.0207(9) Uani 1 2 d . . .
C9 C 0.8750(6) 0.8037(4) -0.0321(3) 0.0212(9) Uani 1 2 d . . .
C10 C 0.7909(6) 0.8630(4) -0.1010(3) 0.0231(10) Uani 1 2 d . . .
C11 C 0.8823(7) 0.8966(4) -0.1897(3) 0.0256(10) Uani 1 2 d . . .
C12 C 1.0578(7) 0.8765(4) -0.2137(3) 0.0246(10) Uani 1 2 d . . .
C13 C 1.1426(6) 0.8248(4) -0.1444(3) 0.0225(10) Uani 1 2 d . . .
C14 C 0.5998(7) 0.8857(4) -0.0756(4) 0.0324(12) Uani 1 2 d . . .
C15 C 1.1503(7) 0.9040(4) -0.3114(3) 0.0311(12) Uani 1 2 d . . .
C16 C 0.6886(6) 0.8991(4) 0.1979(3) 0.0206(9) Uani 1 2 d . . .
C17 C 0.5620(6) 0.8610(3) 0.2866(3) 0.0183(9) Uani 1 2 d . . .
C18 C 0.5263(6) 0.7577(4) 0.3311(3) 0.0194(9) Uani 1 2 d . . .
C19 C 0.4055(6) 0.7264(4) 0.4137(3) 0.0202(9) Uani 1 2 d . . .
C20 C 0.3176(6) 0.7971(4) 0.4472(3) 0.0223(10) Uani 1 2 d . . .
C21 C 0.3483(6) 0.9002(4) 0.4029(3) 0.0242(10) Uani 1 2 d . . .
C22 C 0.4741(6) 0.9292(4) 0.3237(3) 0.0240(10) Uani 1 2 d . . .
C23 C 0.3763(7) 0.6157(4) 0.4653(3) 0.0258(10) Uani 1 2 d . . .
C24 C 0.2534(8) 0.9753(4) 0.4422(4) 0.0331(12) Uani 1 2 d . . .
C25 C 0.9861(6) 0.5645(3) 0.3659(3) 0.0189(9) Uani 1 2 d . . .
C26 C 1.0628(6) 0.4762(3) 0.3402(3) 0.0192(9) Uani 1 2 d . . .
C27 C 1.0427(6) 0.4672(3) 0.2591(3) 0.0194(9) Uani 1 2 d . . .
C28 C 1.1174(6) 0.3846(4) 0.2368(3) 0.0216(10) Uani 1 2 d . . .
C29 C 1.1963(6) 0.3093(4) 0.2986(3) 0.0226(10) Uani 1 2 d . . .
C30 C 1.2083(6) 0.3149(4) 0.3814(3) 0.0238(10) Uani 1 2 d . . .
C31 C 1.1453(6) 0.4006(3) 0.3991(3) 0.0203(9) Uani 1 2 d . . .
C32 C 1.1160(7) 0.3802(4) 0.1463(3) 0.0255(10) Uani 1 2 d . . .
C33 C 1.2948(7) 0.2320(4) 0.4470(4) 0.0322(12) Uani 1 2 d . . .
C34 C 0.5561(7) 0.4809(4) 0.2532(4) 0.0294(11) Uani 1 2 d . . .
C35 C 0.6261(7) 0.3942(4) 0.2239(4) 0.0358(13) Uani 1 2 d . . .
C36 C 0.6102(8) 0.4324(5) 0.1261(4) 0.0423(15) Uani 1 2 d . . .
C37 C 0.6545(7) 0.5424(4) 0.0954(4) 0.0300(11) Uani 1 2 d . . .
H1A H 1.20062 0.89057 0.01953 0.0233 Uiso 1 2 calc R . .
H1B H 1.22482 0.86449 0.12016 0.0233 Uiso 1 2 calc R . .
H2A H 0.99904 0.97539 0.10537 0.0229 Uiso 1 2 calc R . .
H2B H 0.90946 0.91823 0.05776 0.0229 Uiso 1 2 calc R . .
H3A H 0.87623 0.89082 0.30166 0.0242 Uiso 1 2 calc R . .
H3B H 1.06402 0.87445 0.24637 0.0242 Uiso 1 2 calc R . .
H4A H 1.02201 0.74086 0.38036 0.0228 Uiso 1 2 calc R . .
H4B H 0.83016 0.72084 0.37348 0.0228 Uiso 1 2 calc R . .
H5A H 1.27609 0.63115 0.28693 0.0242 Uiso 1 2 calc R . .
H5B H 1.24279 0.74947 0.25158 0.0242 Uiso 1 2 calc R . .
H6A H 1.36776 0.7132 0.1269 0.0238 Uiso 1 2 calc R . .
H6B H 1.24689 0.61686 0.15661 0.0238 Uiso 1 2 calc R . .
H7A H 1.12078 0.65427 0.03299 0.0228 Uiso 1 2 calc R . .
H7B H 1.27859 0.73195 -0.01095 0.0228 Uiso 1 2 calc R . .
H11 H 0.82282 0.93476 -0.23549 0.0307 Uiso 1 2 calc R . .
H13 H 1.26405 0.81364 -0.15898 0.0270 Uiso 1 2 calc R . .
H14A H 0.55935 0.85563 -0.0103 0.0389 Uiso 1 2 calc R . .
H14B H 0.58295 0.95848 -0.0945 0.0389 Uiso 1 2 calc R . .
H14C H 0.53349 0.85762 -0.10551 0.0389 Uiso 1 2 calc R . .
H15A H 1.07004 0.93986 -0.35002 0.0373 Uiso 1 2 calc R . .
H15B H 1.25024 0.94701 -0.3233 0.0373 Uiso 1 2 calc R . .
H15C H 1.19035 0.84274 -0.32388 0.0373 Uiso 1 2 calc R . .
H16A H 0.70439 0.97212 0.18185 0.0247 Uiso 1 2 calc R . .
H16B H 0.63631 0.88989 0.15146 0.0247 Uiso 1 2 calc R . .
H20 H 0.23353 0.77504 0.50196 0.0268 Uiso 1 2 calc R . .
H22 H 0.50078 0.99855 0.29379 0.0288 Uiso 1 2 calc R . .
H23A H 0.44923 0.57727 0.43142 0.0310 Uiso 1 2 calc R . .
H23B H 0.40685 0.59848 0.52396 0.0310 Uiso 1 2 calc R . .
H23C H 0.25384 0.5994 0.47391 0.0310 Uiso 1 2 calc R . .
H24A H 0.17062 0.94014 0.49779 0.0397 Uiso 1 2 calc R . .
H24B H 0.33717 1.0122 0.45536 0.0397 Uiso 1 2 calc R . .
H24C H 0.19078 1.0224 0.39896 0.0397 Uiso 1 2 calc R . .
H25A H 0.8588 0.55431 0.38617 0.0226 Uiso 1 2 calc R . .
H25B H 1.03119 0.56368 0.41807 0.0226 Uiso 1 2 calc R . .
H29 H 1.24341 0.25252 0.28398 0.0271 Uiso 1 2 calc R . .
H31 H 1.15878 0.408 0.45287 0.0244 Uiso 1 2 calc R . .
H32A H 1.05527 0.43906 0.1128 0.0306 Uiso 1 2 calc R . .
H32B H 1.23573 0.37975 0.11293 0.0306 Uiso 1 2 calc R . .
H32C H 1.05613 0.3191 0.15401 0.0306 Uiso 1 2 calc R . .
H33A H 1.33046 0.17794 0.42296 0.0386 Uiso 1 2 calc R . .
H33B H 1.39707 0.25902 0.45562 0.0386 Uiso 1 2 calc R . .
H33C H 1.21255 0.20553 0.50482 0.0386 Uiso 1 2 calc R . .
H34A H 0.42784 0.47732 0.27178 0.0353 Uiso 1 2 calc R . .
H34B H 0.60432 0.48063 0.30434 0.0353 Uiso 1 2 calc R . .
H35A H 0.55565 0.33281 0.2593 0.0430 Uiso 1 2 calc R . .
H35B H 0.74858 0.37999 0.22937 0.0430 Uiso 1 2 calc R . .
H36A H 0.6931 0.398 0.09089 0.0508 Uiso 1 2 calc R . .
H36B H 0.49084 0.42304 0.12075 0.0508 Uiso 1 2 calc R . .
H37A H 0.77973 0.55358 0.06779 0.0360 Uiso 1 2 calc R . .
H37B H 0.58688 0.58261 0.05044 0.0360 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
Tb1 O1 2.189(3) yes . .
Tb1 O2 2.193(3) yes . .
Tb1 O3 2.186(3) yes . .
Tb1 O4 2.458(4) yes . .
Tb1 N1 2.557(4) yes . .
Tb1 N2 2.527(5) yes . .
Tb1 N3 2.535(5) yes . .
O1 C9 1.331(5) yes . .
O2 C18 1.332(6) yes . .
O3 C27 1.334(5) yes . .
O4 C34 1.458(5) yes . .
O4 C37 1.461(8) yes . .
N1 C1 1.483(6) yes . .
N1 C6 1.497(6) yes . .
N1 C7 1.497(7) yes . .
N2 C2 1.487(5) yes . .
N2 C3 1.505(7) yes . .
N2 C16 1.505(6) yes . .
N3 C4 1.475(7) yes . .
N3 C5 1.497(6) yes . .
N3 C25 1.505(5) yes . .
C1 C2 1.519(6) yes . .
C3 C4 1.527(6) yes . .
C5 C6 1.504(7) yes . .
C7 C8 1.501(7) yes . .
C8 C9 1.411(7) yes . .
C8 C13 1.408(6) yes . .
C9 C10 1.410(7) yes . .
C10 C11 1.389(7) yes . .
C10 C14 1.515(7) yes . .
C11 C12 1.390(7) yes . .
C12 C13 1.392(7) yes . .
C12 C15 1.516(7) yes . .
C16 C17 1.503(6) yes . .
C17 C18 1.410(6) yes . .
C17 C22 1.386(8) yes . .
C18 C19 1.408(6) yes . .
C19 C20 1.383(8) yes . .
C19 C23 1.508(6) yes . .
C20 C21 1.401(7) yes . .
C21 C22 1.389(6) yes . .
C21 C24 1.506(9) yes . .
C25 C26 1.508(7) yes . .
C26 C27 1.416(8) yes . .
C26 C31 1.394(6) yes . .
C27 C28 1.405(7) yes . .
C28 C29 1.401(7) yes . .
C28 C32 1.501(8) yes . .
C29 C30 1.403(9) yes . .
C30 C31 1.385(8) yes . .
C30 C33 1.520(7) yes . .
C34 C35 1.505(9) yes . .
C35 C36 1.521(10) yes . .
C36 C37 1.510(9) yes . .
C1 H1A 0.990 no . .
C1 H1B 0.990 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 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C29 H29 0.950 no . .
C31 H31 0.950 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 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 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
O1 Tb1 O2 114.41(13) yes . . .
O1 Tb1 O3 114.92(14) yes . . .
O1 Tb1 O4 79.98(13) yes . . .
O1 Tb1 N1 75.82(13) yes . . .
O1 Tb1 N2 84.05(14) yes . . .
O1 Tb1 N3 141.84(12) yes . . .
O2 Tb1 O3 119.77(11) yes . . .
O2 Tb1 O4 80.90(14) yes . . .
O2 Tb1 N1 142.93(15) yes . . .
O2 Tb1 N2 76.46(13) yes . . .
O2 Tb1 N3 86.53(14) yes . . .
O3 Tb1 O4 75.87(13) yes . . .
O3 Tb1 N1 81.65(12) yes . . .
O3 Tb1 N2 140.24(14) yes . . .
O3 Tb1 N3 75.14(14) yes . . .
O4 Tb1 N1 135.84(14) yes . . .
O4 Tb1 N2 143.75(12) yes . . .
O4 Tb1 N3 136.83(11) yes . . .
N1 Tb1 N2 69.11(13) yes . . .
N1 Tb1 N3 69.25(13) yes . . .
N2 Tb1 N3 69.71(13) yes . . .
Tb1 O1 C9 141.4(3) yes . . .
Tb1 O2 C18 141.1(3) yes . . .
Tb1 O3 C27 141.6(4) yes . . .
Tb1 O4 C34 116.4(3) yes . . .
Tb1 O4 C37 115.8(3) yes . . .
C34 O4 C37 108.1(4) yes . . .
Tb1 N1 C1 114.0(3) yes . . .
Tb1 N1 C6 105.8(2) yes . . .
Tb1 N1 C7 105.0(3) yes . . .
C1 N1 C6 111.2(4) yes . . .
C1 N1 C7 112.6(3) yes . . .
C6 N1 C7 107.8(4) yes . . .
Tb1 N2 C2 106.1(3) yes . . .
Tb1 N2 C3 113.7(3) yes . . .
Tb1 N2 C16 105.8(3) yes . . .
C2 N2 C3 111.6(4) yes . . .
C2 N2 C16 106.8(3) yes . . .
C3 N2 C16 112.3(4) yes . . .
Tb1 N3 C4 104.9(3) yes . . .
Tb1 N3 C5 114.4(3) yes . . .
Tb1 N3 C25 105.3(3) yes . . .
C4 N3 C5 112.0(4) yes . . .
C4 N3 C25 107.5(3) yes . . .
C5 N3 C25 112.1(3) yes . . .
N1 C1 C2 112.8(4) yes . . .
N2 C2 C1 113.0(3) yes . . .
N2 C3 C4 112.2(4) yes . . .
N3 C4 C3 112.9(4) yes . . .
N3 C5 C6 113.5(4) yes . . .
N1 C6 C5 113.1(4) yes . . .
N1 C7 C8 116.8(4) yes . . .
C7 C8 C9 121.6(4) yes . . .
C7 C8 C13 119.5(4) yes . . .
C9 C8 C13 118.6(4) yes . . .
O1 C9 C8 120.6(4) yes . . .
O1 C9 C10 120.5(4) yes . . .
C8 C9 C10 118.9(4) yes . . .
C9 C10 C11 119.9(4) yes . . .
C9 C10 C14 118.2(4) yes . . .
C11 C10 C14 121.8(5) yes . . .
C10 C11 C12 122.2(5) yes . . .
C11 C12 C13 117.2(4) yes . . .
C11 C12 C15 121.3(5) yes . . .
C13 C12 C15 121.3(4) yes . . .
C8 C13 C12 122.7(4) yes . . .
N2 C16 C17 116.0(4) yes . . .
C16 C17 C18 121.3(5) yes . . .
C16 C17 C22 119.2(4) yes . . .
C18 C17 C22 119.5(4) yes . . .
O2 C18 C17 120.4(4) yes . . .
O2 C18 C19 120.8(4) yes . . .
C17 C18 C19 118.9(5) yes . . .
C18 C19 C20 119.7(4) yes . . .
C18 C19 C23 119.3(5) yes . . .
C20 C19 C23 121.0(4) yes . . .
C19 C20 C21 122.2(4) yes . . .
C20 C21 C22 117.1(5) yes . . .
C20 C21 C24 121.0(4) yes . . .
C22 C21 C24 121.9(4) yes . . .
C17 C22 C21 122.5(4) yes . . .
N3 C25 C26 117.4(4) yes . . .
C25 C26 C27 120.3(4) yes . . .
C25 C26 C31 119.6(5) yes . . .
C27 C26 C31 120.1(5) yes . . .
O3 C27 C26 121.0(4) yes . . .
O3 C27 C28 120.2(5) yes . . .
C26 C27 C28 118.8(4) yes . . .
C27 C28 C29 119.2(5) yes . . .
C27 C28 C32 119.4(4) yes . . .
C29 C28 C32 121.4(5) yes . . .
C28 C29 C30 122.3(5) yes . . .
C29 C30 C31 117.5(4) yes . . .
C29 C30 C33 121.0(5) yes . . .
C31 C30 C33 121.4(5) yes . . .
C26 C31 C30 121.9(5) yes . . .
O4 C34 C35 105.8(4) yes . . .
C34 C35 C36 102.1(4) yes . . .
C35 C36 C37 102.7(6) yes . . .
O4 C37 C36 106.8(4) yes . . .
N1 C1 H1A 109.035 no . . .
N1 C1 H1B 109.029 no . . .
C2 C1 H1A 109.024 no . . .
C2 C1 H1B 109.012 no . . .
H1A C1 H1B 107.792 no . . .
N2 C2 H2A 108.991 no . . .
N2 C2 H2B 108.984 no . . .
C1 C2 H2A 108.990 no . . .
C1 C2 H2B 108.976 no . . .
H2A C2 H2B 107.775 no . . .
N2 C3 H3A 109.173 no . . .
N2 C3 H3B 109.174 no . . .
C4 C3 H3A 109.179 no . . .
C4 C3 H3B 109.172 no . . .
H3A C3 H3B 107.887 no . . .
N3 C4 H4A 109.019 no . . .
N3 C4 H4B 109.020 no . . .
C3 C4 H4A 109.009 no . . .
C3 C4 H4B 109.012 no . . .
H4A C4 H4B 107.786 no . . .
N3 C5 H5A 108.875 no . . .
N3 C5 H5B 108.869 no . . .
C6 C5 H5A 108.885 no . . .
C6 C5 H5B 108.877 no . . .
H5A C5 H5B 107.711 no . . .
N1 C6 H6A 108.968 no . . .
N1 C6 H6B 108.963 no . . .
C5 C6 H6A 108.978 no . . .
C5 C6 H6B 108.970 no . . .
H6A C6 H6B 107.767 no . . .
N1 C7 H7A 108.094 no . . .
N1 C7 H7B 108.100 no . . .
C8 C7 H7A 108.106 no . . .
C8 C7 H7B 108.104 no . . .
H7A C7 H7B 107.301 no . . .
C10 C11 H11 118.884 no . . .
C12 C11 H11 118.876 no . . .
C8 C13 H13 118.674 no . . .
C12 C13 H13 118.671 no . . .
C10 C14 H14A 109.469 no . . .
C10 C14 H14B 109.468 no . . .
C10 C14 H14C 109.472 no . . .
H14A C14 H14B 109.474 no . . .
H14A C14 H14C 109.470 no . . .
H14B C14 H14C 109.474 no . . .
C12 C15 H15A 109.467 no . . .
C12 C15 H15B 109.469 no . . .
C12 C15 H15C 109.465 no . . .
H15A C15 H15B 109.474 no . . .
H15A C15 H15C 109.479 no . . .
H15B C15 H15C 109.475 no . . .
N2 C16 H16A 108.286 no . . .
N2 C16 H16B 108.294 no . . .
C17 C16 H16A 108.286 no . . .
C17 C16 H16B 108.293 no . . .
H16A C16 H16B 107.396 no . . .
C19 C20 H20 118.900 no . . .
C21 C20 H20 118.894 no . . .
C17 C22 H22 118.729 no . . .
C21 C22 H22 118.724 no . . .
C19 C23 H23A 109.471 no . . .
C19 C23 H23B 109.468 no . . .
C19 C23 H23C 109.466 no . . .
H23A C23 H23B 109.477 no . . .
H23A C23 H23C 109.470 no . . .
H23B C23 H23C 109.475 no . . .
C21 C24 H24A 109.472 no . . .
C21 C24 H24B 109.474 no . . .
C21 C24 H24C 109.474 no . . .
H24A C24 H24B 109.466 no . . .
H24A C24 H24C 109.468 no . . .
H24B C24 H24C 109.473 no . . .
N3 C25 H25A 107.950 no . . .
N3 C25 H25B 107.951 no . . .
C26 C25 H25A 107.960 no . . .
C26 C25 H25B 107.961 no . . .
H25A C25 H25B 107.217 no . . .
C28 C29 H29 118.861 no . . .
C30 C29 H29 118.869 no . . .
C26 C31 H31 119.041 no . . .
C30 C31 H31 119.055 no . . .
C28 C32 H32A 109.476 no . . .
C28 C32 H32B 109.470 no . . .
C28 C32 H32C 109.472 no . . .
H32A C32 H32B 109.473 no . . .
H32A C32 H32C 109.468 no . . .
H32B C32 H32C 109.468 no . . .
C30 C33 H33A 109.475 no . . .
C30 C33 H33B 109.475 no . . .
C30 C33 H33C 109.471 no . . .
H33A C33 H33B 109.469 no . . .
H33A C33 H33C 109.465 no . . .
H33B C33 H33C 109.473 no . . .
O4 C34 H34A 110.585 no . . .
O4 C34 H34B 110.585 no . . .
C35 C34 H34A 110.580 no . . .
C35 C34 H34B 110.582 no . . .
H34A C34 H34B 108.739 no . . .
C34 C35 H35A 111.361 no . . .
C34 C35 H35B 111.363 no . . .
C36 C35 H35A 111.353 no . . .
C36 C35 H35B 111.350 no . . .
H35A C35 H35B 109.231 no . . .
C35 C36 H36A 111.220 no . . .
C35 C36 H36B 111.212 no . . .
C37 C36 H36A 111.222 no . . .
C37 C36 H36B 111.227 no . . .
H36A C36 H36B 109.141 no . . .
O4 C37 H37A 110.377 no . . .
O4 C37 H37B 110.372 no . . .
C36 C37 H37A 110.365 no . . .
C36 C37 H37B 110.353 no . . .
H37A C37 H37B 108.586 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C1 3.437(7) no . .
O1 C2 3.087(7) no . .
O1 C7 2.877(6) no . .
O1 C14 2.810(7) no . .
O1 C16 3.482(7) no . .
O1 C37 3.196(7) no . .
O2 C3 3.473(7) no . .
O2 C4 3.137(7) no . .
O2 C16 2.868(6) no . .
O2 C23 2.834(6) no . .
O2 C25 3.580(6) no . .
O2 C34 3.379(8) no . .
O3 C5 3.383(7) no . .
O3 C6 3.037(6) no . .
O3 C7 3.403(5) no . .
O3 C25 2.868(7) no . .
O3 C32 2.820(7) no . .
O3 C34 3.185(7) no . .
O3 C35 3.330(7) no . .
O3 C37 3.262(8) no . .
N1 C3 3.511(7) no . .
N1 C9 3.112(7) no . .
N2 C5 3.514(6) no . .
N2 C18 3.106(6) no . .
N3 C1 3.523(5) no . .
N3 C27 3.096(7) no . .
C1 C3 3.064(7) no . .
C1 C5 3.057(6) no . .
C1 C8 2.974(8) no . .
C1 C9 3.436(8) no . .
C2 C7 3.481(8) no . .
C2 C8 3.508(8) no . .
C2 C9 3.354(9) no . .
C3 C5 3.047(7) no . .
C3 C17 2.969(7) no . .
C3 C18 3.436(7) no . .
C4 C16 3.503(7) no . .
C4 C17 3.508(7) no . .
C4 C18 3.357(7) no . .
C5 C26 2.994(7) no . .
C5 C27 3.407(8) no . .
C6 C25 3.487(6) no . .
C6 C26 3.527(6) no . .
C6 C27 3.327(7) no . .
C8 C11 2.789(7) no . .
C9 C12 2.835(6) no . .
C10 C13 2.770(7) no . .
C17 C20 2.775(6) no . .
C18 C21 2.828(8) no . .
C19 C22 2.772(7) no . .
C26 C29 2.772(8) no . .
C27 C30 2.836(7) no . .
C28 C31 2.792(8) no . .
O2 C5 3.405(6) no . 1_455
O4 C6 3.205(6) no . 1_455
C2 C2 3.455(6) no . 2_775
C5 O2 3.405(6) no . 1_655
C5 C18 3.464(8) no . 1_655
C6 O4 3.205(6) no . 1_655
C18 C5 3.464(8) no . 1_455
C29 C35 3.494(8) no . 1_655
C30 C34 3.526(7) no . 1_655
C31 C34 3.558(7) no . 1_655
C34 C30 3.526(7) no . 1_455
C34 C31 3.558(7) no . 1_455
C35 C29 3.494(8) no . 1_455
Tb1 H2B 3.3382 no . .
Tb1 H4B 3.2900 no . .
Tb1 H6B 3.3775 no . .
Tb1 H7A 3.1518 no . .
Tb1 H16B 3.1554 no . .
Tb1 H25A 3.1457 no . .
Tb1 H34B 3.1706 no . .
Tb1 H37A 3.1800 no . .
O1 H2B 2.5085 no . .
O1 H7A 2.9841 no . .
O1 H14A 2.3326 no . .
O1 H14B 3.5002 no . .
O1 H14C 3.4350 no . .
O1 H16B 2.8449 no . .
O1 H37A 2.9328 no . .
O1 H37B 3.1502 no . .
O2 H4B 2.5381 no . .
O2 H16B 2.9504 no . .
O2 H23A 2.3657 no . .
O2 H23B 3.5023 no . .
O2 H23C 3.4827 no . .
O2 H25A 2.9395 no . .
O2 H34B 2.9576 no . .
O3 H6B 2.4702 no . .
O3 H7A 2.7560 no . .
O3 H25A 2.9967 no . .
O3 H32A 2.3498 no . .
O3 H32B 3.4873 no . .
O3 H32C 3.4702 no . .
O3 H34B 2.9129 no . .
O3 H35B 2.7408 no . .
O3 H37A 2.8127 no . .
O4 H35A 3.2032 no . .
O4 H35B 2.7671 no . .
O4 H36A 3.1913 no . .
O4 H36B 2.8586 no . .
N1 H2A 3.3295 no . .
N1 H2B 2.8142 no . .
N1 H3B 3.3831 no . .
N1 H5A 3.3327 no . .
N1 H5B 2.8175 no . .
N2 H1A 3.3352 no . .
N2 H1B 2.8200 no . .
N2 H4A 3.3505 no . .
N2 H4B 2.8134 no . .
N2 H5B 3.3921 no . .
N3 H1B 3.4049 no . .
N3 H3A 3.3314 no . .
N3 H3B 2.8051 no . .
N3 H6A 3.3369 no . .
N3 H6B 2.8243 no . .
C1 H3B 2.6819 no . .
C1 H5B 2.8625 no . .
C1 H6A 2.5965 no . .
C1 H6B 3.2984 no . .
C1 H7A 3.3096 no . .
C1 H7B 2.7570 no . .
C2 H3A 3.0387 no . .
C2 H3B 2.4272 no . .
C2 H16A 2.4997 no . .
C2 H16B 2.6166 no . .
C3 H1B 2.8619 no . .
C3 H2A 2.6184 no . .
C3 H2B 3.3175 no . .
C3 H5B 2.6604 no . .
C3 H16A 2.7782 no . .
C3 H16B 3.3333 no . .
C4 H5A 3.0265 no . .
C4 H5B 2.4151 no . .
C4 H25A 2.6050 no . .
C4 H25B 2.5091 no . .
C5 H1B 2.6777 no . .
C5 H3B 2.8339 no . .
C5 H4A 2.6178 no . .
C5 H4B 3.3067 no . .
C5 H25A 3.3208 no . .
C5 H25B 2.7625 no . .
C6 H1A 3.0258 no . .
C6 H1B 2.3981 no . .
C6 H3B 3.5710 no . .
C6 H7A 2.6248 no . .
C6 H7B 2.5192 no . .
C7 H1A 2.4364 no . .
C7 H1B 3.1821 no . .
C7 H2B 3.4121 no . .
C7 H6A 2.6935 no . .
C7 H6B 2.4938 no . .
C7 H13 2.6473 no . .
C8 H1A 2.6404 no . .
C8 H2B 3.0306 no . .
C9 H1A 3.3293 no . .
C9 H2B 2.6174 no . .
C9 H7A 2.8473 no . .
C9 H7B 3.3269 no . .
C9 H11 3.2751 no . .
C9 H13 3.2776 no . .
C9 H14A 2.5289 no . .
C9 H14B 3.1459 no . .
C9 H14C 3.1270 no . .
C9 H37A 3.4165 no . .
C10 H2B 3.2951 no . .
C11 H13 3.2326 no . .
C11 H14A 3.3240 no . .
C11 H14B 2.7887 no . .
C11 H14C 2.7888 no . .
C11 H15A 2.5800 no . .
C11 H15B 3.1730 no . .
C11 H15C 3.1326 no . .
C13 H1A 3.2615 no . .
C13 H7A 3.0204 no . .
C13 H7B 2.5317 no . .
C13 H11 3.2341 no . .
C13 H15A 3.3236 no . .
C13 H15B 2.7839 no . .
C13 H15C 2.7839 no . .
C14 H11 2.6847 no . .
C15 H11 2.6807 no . .
C15 H13 2.6784 no . .
C16 H2A 2.6559 no . .
C16 H2B 2.4836 no . .
C16 H3A 2.4566 no . .
C16 H3B 3.2008 no . .
C16 H4B 3.4227 no . .
C16 H22 2.6211 no . .
C17 H3A 2.6304 no . .
C17 H4B 3.0269 no . .
C18 H3A 3.3250 no . .
C18 H4B 2.6095 no . .
C18 H16A 3.3274 no . .
C18 H16B 2.8367 no . .
C18 H20 3.2665 no . .
C18 H22 3.2678 no . .
C18 H23A 2.5429 no . .
C18 H23B 3.1359 no . .
C18 H23C 3.1471 no . .
C19 H4B 3.2708 no . .
C20 H22 3.2398 no . .
C20 H23A 3.3068 no . .
C20 H23B 2.7656 no . .
C20 H23C 2.7656 no . .
C20 H24A 2.5690 no . .
C20 H24B 3.1376 no . .
C20 H24C 3.1637 no . .
C22 H3A 3.1434 no . .
C22 H16A 2.5099 no . .
C22 H16B 3.0386 no . .
C22 H20 3.2393 no . .
C22 H24A 3.3188 no . .
C22 H24B 2.7830 no . .
C22 H24C 2.7830 no . .
C23 H20 2.6590 no . .
C24 H20 2.6747 no . .
C24 H22 2.6791 no . .
C25 H4A 2.6534 no . .
C25 H4B 2.4924 no . .
C25 H5A 2.4392 no . .
C25 H5B 3.1900 no . .
C25 H6B 3.4192 no . .
C25 H31 2.6445 no . .
C26 H5A 2.6526 no . .
C26 H6B 3.0495 no . .
C27 H5A 3.2996 no . .
C27 H6B 2.5940 no . .
C27 H25A 2.8541 no . .
C27 H25B 3.3223 no . .
C27 H29 3.2729 no . .
C27 H31 3.2869 no . .
C27 H32A 2.5358 no . .
C27 H32B 3.1227 no . .
C27 H32C 3.1442 no . .
C27 H34B 3.3802 no . .
C27 H35B 2.9289 no . .
C28 H6B 3.2524 no . .
C28 H35B 2.9502 no . .
C29 H31 3.2441 no . .
C29 H32A 3.3217 no . .
C29 H32B 2.7777 no . .
C29 H32C 2.7779 no . .
C29 H33A 2.5861 no . .
C29 H33B 3.1493 no . .
C29 H33C 3.1803 no . .
C31 H5A 3.2592 no . .
C31 H25A 3.0156 no . .
C31 H25B 2.5282 no . .
C31 H29 3.2407 no . .
C31 H33A 3.3214 no . .
C31 H33B 2.7846 no . .
C31 H33C 2.7847 no . .
C32 H29 2.6798 no . .
C32 H35B 2.9136 no . .
C33 H29 2.6875 no . .
C33 H31 2.6792 no . .
C34 H23A 3.5506 no . .
C34 H36A 3.2123 no . .
C34 H36B 2.7298 no . .
C34 H37A 2.9951 no . .
C34 H37B 3.0581 no . .
C35 H32A 3.4540 no . .
C35 H32C 3.5421 no . .
C35 H37A 2.8334 no . .
C35 H37B 3.1867 no . .
C36 H32A 3.4806 no . .
C36 H34A 2.7441 no . .
C36 H34B 3.2065 no . .
C37 H32A 3.4143 no . .
C37 H34A 2.8924 no . .
C37 H34B 3.1356 no . .
C37 H35A 3.2259 no . .
C37 H35B 2.7453 no . .
H1A H2A 2.4217 no . .
H1A H2B 2.2857 no . .
H1A H3B 3.5383 no . .
H1A H6A 2.9271 no . .
H1A H7A 3.4003 no . .
H1A H7B 2.4898 no . .
H1A H13 3.3854 no . .
H1B H2A 2.2859 no . .
H1B H2B 2.8490 no . .
H1B H3B 2.2066 no . .
H1B H5A 3.5300 no . .
H1B H5B 2.2116 no . .
H1B H6A 2.3357 no . .
H1B H6B 3.3652 no . .
H1B H7B 3.2679 no . .
H2A H3A 2.9426 no . .
H2A H3B 2.3813 no . .
H2A H16A 2.3757 no . .
H2A H16B 3.0313 no . .
H2B H3B 3.3957 no . .
H2B H14A 3.4868 no . .
H2B H16A 2.5976 no . .
H2B H16B 2.3160 no . .
H3A H4A 2.4231 no . .
H3A H4B 2.3033 no . .
H3A H5B 3.5104 no . .
H3A H16A 2.5164 no . .
H3A H16B 3.4211 no . .
H3A H22 3.2401 no . .
H3B H4A 2.3048 no . .
H3B H4B 2.8594 no . .
H3B H5B 2.1763 no . .
H3B H16A 3.2867 no . .
H4A H5A 2.9387 no . .
H4A H5B 2.3797 no . .
H4A H25A 3.0104 no . .
H4A H25B 2.3788 no . .
H4B H5B 3.3843 no . .
H4B H23A 3.5285 no . .
H4B H25A 2.3084 no . .
H4B H25B 2.6231 no . .
H5A H6A 2.4079 no . .
H5A H6B 2.2680 no . .
H5A H25A 3.4036 no . .
H5A H25B 2.4894 no . .
H5A H31 3.3904 no . .
H5B H6A 2.2672 no . .
H5B H6B 2.8355 no . .
H5B H25B 3.2707 no . .
H6A H7A 3.0627 no . .
H6A H7B 2.4228 no . .
H6B H7A 2.3216 no . .
H6B H7B 2.6019 no . .
H6B H32A 3.4094 no . .
H7A H13 3.1570 no . .
H7A H32A 2.9129 no . .
H7A H37A 2.9971 no . .
H7B H13 2.2995 no . .
H11 H14B 2.7350 no . .
H11 H14C 2.7333 no . .
H11 H15A 2.3638 no . .
H11 H15B 3.3496 no . .
H11 H15C 3.3323 no . .
H13 H15B 2.6953 no . .
H13 H15C 2.7576 no . .
H14A H16B 3.0413 no . .
H16A H22 2.2657 no . .
H16B H22 3.1820 no . .
H20 H23A 3.5886 no . .
H20 H23B 2.7185 no . .
H20 H23C 2.6911 no . .
H20 H24A 2.3499 no . .
H20 H24B 3.3198 no . .
H20 H24C 3.3512 no . .
H22 H24B 2.7271 no . .
H22 H24C 2.7292 no . .
H23A H25A 3.1710 no . .
H23A H34A 3.4236 no . .
H23A H34B 2.8857 no . .
H25A H31 3.1505 no . .
H25A H34B 3.0770 no . .
H25B H31 2.2983 no . .
H29 H32B 2.7414 no . .
H29 H32C 2.7081 no . .
H29 H33A 2.3668 no . .
H29 H33B 3.3229 no . .
H29 H33C 3.3719 no . .
H31 H33B 2.7225 no . .
H31 H33C 2.7331 no . .
H32A H35B 2.7005 no . .
H32A H36A 3.0873 no . .
H32A H37A 2.6937 no . .
H32C H35B 2.6938 no . .
H32C H36A 3.2482 no . .
H34A H35A 2.2797 no . .
H34A H35B 2.8594 no . .
H34A H36B 2.7672 no . .
H34A H37B 3.3512 no . .
H34B H35A 2.5492 no . .
H34B H35B 2.2861 no . .
H34B H37A 3.5804 no . .
H35A H36A 2.5631 no . .
H35A H36B 2.3152 no . .
H35B H36A 2.3164 no . .
H35B H36B 2.8827 no . .
H35B H37A 2.8767 no . .
H36A H37A 2.2506 no . .
H36A H37B 2.5969 no . .
H36B H37A 2.8380 no . .
H36B H37B 2.2560 no . .
O1 H6A 3.2955 no . 1_455
O2 H5A 2.8559 no . 1_455
O2 H5B 3.0947 no . 1_455
O2 H6A 3.5803 no . 1_455
O4 H5A 3.1019 no . 1_455
O4 H6A 2.7094 no . 1_455
O4 H6B 2.9536 no . 1_455
C1 H2A 3.5241 no . 2_775
C1 H2B 3.2788 no . 2_775
C1 H14A 3.2830 no . 1_655
C1 H14B 3.5992 no . 2_775
C2 H1A 3.2827 no . 2_775
C2 H2A 3.2031 no . 2_775
C2 H2B 2.9310 no . 2_775
C3 H11 3.5400 no . 2_775
C3 H15B 3.4948 no . 2_775
C3 H33C 3.4113 no . 2_766
C4 H31 3.2641 no . 2_766
C4 H33C 2.9209 no . 2_766
C5 H23C 3.4892 no . 1_655
C5 H34A 3.2648 no . 1_655
C6 H14A 3.5283 no . 1_655
C6 H34A 3.3153 no . 1_655
C6 H37B 3.3791 no . 1_655
C7 H14C 3.4748 no . 1_655
C7 H36A 2.9245 no . 2_765
C8 H2A 3.1896 no . 2_775
C8 H32C 2.9112 no . 2_765
C8 H36A 3.3421 no . 2_765
C9 H2A 3.1025 no . 2_775
C9 H32B 3.5633 no . 2_765
C9 H32C 3.0279 no . 2_765
C10 H2A 2.9169 no . 2_775
C10 H32B 3.5634 no . 2_765
C10 H32C 3.0989 no . 2_765
C11 H2A 2.9568 no . 2_775
C11 H3A 3.3989 no . 2_775
C11 H3B 3.0967 no . 2_775
C11 H24C 3.3573 no . 2_675
C11 H29 3.3525 no . 2_765
C11 H32C 2.9447 no . 2_765
C12 H2A 3.1538 no . 2_775
C12 H3A 3.1447 no . 2_775
C12 H3B 3.4914 no . 2_775
C12 H16A 3.2157 no . 2_775
C12 H32C 2.7582 no . 2_765
C13 H2A 3.2041 no . 2_775
C13 H14C 3.3877 no . 1_655
C13 H16A 3.0308 no . 2_775
C13 H32C 2.7486 no . 2_765
C13 H36A 3.2310 no . 2_765
C14 H1A 3.1931 no . 1_455
C14 H6A 3.5337 no . 1_455
C14 H7B 3.2217 no . 1_455
C14 H16A 3.3908 no . 2_675
C14 H16B 3.5419 no . 2_675
C14 H22 3.5888 no . 2_675
C15 H3A 2.9780 no . 2_775
C15 H22 3.2953 no . 2_775
C15 H24A 2.9341 no . 1_654
C15 H24B 3.5573 no . 1_654
C15 H24C 3.2595 no . 2_675
C15 H32C 3.5306 no . 2_765
C16 H14B 3.1732 no . 2_675
C17 H5B 3.3390 no . 1_455
C17 H15B 3.5027 no . 2_775
C18 H5A 3.1332 no . 1_455
C18 H5B 2.8579 no . 1_455
C18 H33B 3.5838 no . 2_766
C19 H4A 3.1755 no . 1_455
C19 H5A 3.2153 no . 1_455
C19 H5B 3.0964 no . 1_455
C19 H33B 2.9793 no . 2_766
C20 H4A 3.0573 no . 1_455
C20 H33B 2.9418 no . 2_766
C21 H11 3.3763 no . 2_675
C21 H33B 3.4863 no . 2_766
C22 H11 3.1861 no . 2_675
C22 H15B 2.9071 no . 2_775
C23 H4A 3.4843 no . 1_455
C23 H5A 3.1105 no . 1_455
C23 H23A 3.0755 no . 2_666
C23 H23B 3.3530 no . 2_666
C23 H25A 3.1113 no . 2_666
C23 H25B 3.2011 no . 1_455
C23 H33B 3.3549 no . 2_766
C23 H34B 3.5427 no . 2_666
C24 H11 3.3262 no . 2_675
C24 H15A 3.2411 no . 1_456
C24 H15A 3.1940 no . 2_675
C24 H15C 3.5357 no . 1_456
C24 H24A 3.5178 no . 2_576
C24 H33A 2.8941 no . 1_465
C25 H23C 3.2087 no . 1_655
C25 H23C 3.1594 no . 2_666
C25 H25B 3.3144 no . 2_766
C25 H31 3.0704 no . 2_766
C26 H23C 3.3581 no . 2_666
C26 H34A 2.8473 no . 1_655
C27 H34A 3.1136 no . 1_655
C28 H34A 3.1260 no . 1_655
C28 H35A 3.5568 no . 1_655
C28 H36B 3.0955 no . 1_655
C29 H34A 2.9773 no . 1_655
C29 H35A 2.7854 no . 1_655
C29 H36B 3.2622 no . 1_655
C30 H34A 2.8018 no . 1_655
C30 H35A 2.9737 no . 1_655
C31 H4A 3.4407 no . 2_766
C31 H4B 3.5307 no . 2_766
C31 H23C 3.3605 no . 2_666
C31 H25B 3.1927 no . 2_766
C31 H34A 2.6755 no . 1_655
C32 H36B 2.9771 no . 1_655
C32 H37A 3.1963 no . 2_765
C32 H37B 3.4148 no . 2_765
C33 H4A 3.4330 no . 2_766
C33 H4B 3.1606 no . 2_766
C33 H24B 3.0858 no . 1_645
C33 H24C 3.5474 no . 1_645
C33 H35A 3.1870 no . 1_655
C34 H5A 3.0570 no . 1_455
C34 H6B 3.3196 no . 1_455
C34 H23B 3.4709 no . 2_666
C35 H13 3.4776 no . 2_765
C35 H15C 3.5427 no . 2_765
C35 H29 3.5209 no . 1_455
C36 H7A 3.4879 no . 2_765
C36 H7B 3.4459 no . 2_765
C36 H13 3.4578 no . 2_765
C36 H32B 3.1803 no . 1_455
C37 H6A 3.2938 no . 1_455
C37 H6B 3.3575 no . 1_455
C37 H32A 3.5764 no . 2_765
C37 H32B 3.1056 no . 2_765
H1A C2 3.2827 no . 2_775
H1A C14 3.1931 no . 1_655
H1A H2A 2.9129 no . 2_775
H1A H2B 2.7307 no . 2_775
H1A H14A 2.8018 no . 1_655
H1A H14B 3.1875 no . 1_655
H1A H14B 3.5294 no . 2_775
H1A H14C 3.0608 no . 1_655
H1A H16A 3.1146 no . 2_775
H1A H16B 3.4668 no . 2_775
H1B H14A 3.0218 no . 1_655
H1B H14B 2.9025 no . 2_775
H1B H16B 3.4678 no . 1_655
H2A C1 3.5241 no . 2_775
H2A C2 3.2031 no . 2_775
H2A C8 3.1896 no . 2_775
H2A C9 3.1025 no . 2_775
H2A C10 2.9169 no . 2_775
H2A C11 2.9568 no . 2_775
H2A C12 3.1538 no . 2_775
H2A C13 3.2041 no . 2_775
H2A H1A 2.9129 no . 2_775
H2A H2A 3.2473 no . 2_775
H2A H2B 2.5136 no . 2_775
H2A H11 3.4195 no . 2_775
H2A H14B 3.4546 no . 2_775
H2B C1 3.2788 no . 2_775
H2B C2 2.9310 no . 2_775
H2B H1A 2.7307 no . 2_775
H2B H2A 2.5136 no . 2_775
H2B H2B 2.6848 no . 2_775
H3A C11 3.3989 no . 2_775
H3A C12 3.1447 no . 2_775
H3A C15 2.9780 no . 2_775
H3A H11 3.2964 no . 2_775
H3A H15A 2.8833 no . 2_775
H3A H15B 2.5580 no . 2_775
H3A H33C 2.8959 no . 2_766
H3B C11 3.0967 no . 2_775
H3B C12 3.4914 no . 2_775
H3B H11 2.8653 no . 2_775
H3B H15A 3.5991 no . 2_775
H4A C19 3.1755 no . 1_655
H4A C20 3.0573 no . 1_655
H4A C23 3.4843 no . 1_655
H4A C31 3.4407 no . 2_766
H4A C33 3.4330 no . 2_766
H4A H20 3.0446 no . 1_655
H4A H23C 2.8700 no . 1_655
H4A H31 2.9226 no . 2_766
H4A H33C 2.6002 no . 2_766
H4B C31 3.5307 no . 2_766
H4B C33 3.1606 no . 2_766
H4B H31 2.7869 no . 2_766
H4B H33B 3.0501 no . 2_766
H4B H33C 2.5070 no . 2_766
H5A O2 2.8559 no . 1_655
H5A O4 3.1019 no . 1_655
H5A C18 3.1332 no . 1_655
H5A C19 3.2153 no . 1_655
H5A C23 3.1105 no . 1_655
H5A C34 3.0570 no . 1_655
H5A H23A 2.8287 no . 1_655
H5A H23C 2.8823 no . 1_655
H5A H34A 2.4822 no . 1_655
H5A H34B 3.2321 no . 1_655
H5B O2 3.0947 no . 1_655
H5B C17 3.3390 no . 1_655
H5B C18 2.8579 no . 1_655
H5B C19 3.0964 no . 1_655
H5B H16B 3.5635 no . 1_655
H5B H23C 3.5062 no . 1_655
H6A O1 3.2955 no . 1_655
H6A O2 3.5803 no . 1_655
H6A O4 2.7094 no . 1_655
H6A C14 3.5337 no . 1_655
H6A C37 3.2938 no . 1_655
H6A H14A 2.6706 no . 1_655
H6A H14C 3.5945 no . 1_655
H6A H34A 3.4220 no . 1_655
H6A H37B 2.8649 no . 1_655
H6B O4 2.9536 no . 1_655
H6B C34 3.3196 no . 1_655
H6B C37 3.3575 no . 1_655
H6B H34A 2.7617 no . 1_655
H6B H36B 3.3946 no . 1_655
H6B H37B 2.9588 no . 1_655
H7A C36 3.4879 no . 2_765
H7A H32C 3.5208 no . 2_765
H7A H36A 2.5224 no . 2_765
H7B C14 3.2217 no . 1_655
H7B C36 3.4459 no . 2_765
H7B H14A 2.9450 no . 1_655
H7B H14C 2.6153 no . 1_655
H7B H36A 2.5919 no . 2_765
H7B H36B 3.4849 no . 2_765
H7B H37B 3.2000 no . 1_655
H11 C3 3.5400 no . 2_775
H11 C21 3.3763 no . 2_675
H11 C22 3.1861 no . 2_675
H11 C24 3.3262 no . 2_675
H11 H2A 3.4195 no . 2_775
H11 H3A 3.2964 no . 2_775
H11 H3B 2.8653 no . 2_775
H11 H22 2.9007 no . 2_675
H11 H24C 2.5374 no . 2_675
H11 H29 3.1555 no . 2_765
H11 H32C 3.5212 no . 2_765
H13 C35 3.4776 no . 2_765
H13 C36 3.4578 no . 2_765
H13 H14C 2.6685 no . 1_655
H13 H16A 2.9688 no . 2_775
H13 H22 3.1932 no . 2_775
H13 H32C 3.2470 no . 2_765
H13 H35A 3.1621 no . 2_765
H13 H35B 3.3651 no . 2_765
H13 H36A 2.8434 no . 2_765
H14A C1 3.2830 no . 1_455
H14A C6 3.5283 no . 1_455
H14A H1A 2.8018 no . 1_455
H14A H1B 3.0218 no . 1_455
H14A H6A 2.6706 no . 1_455
H14A H7B 2.9450 no . 1_455
H14B C1 3.5992 no . 2_775
H14B C16 3.1732 no . 2_675
H14B H1A 3.1875 no . 1_455
H14B H1A 3.5294 no . 2_775
H14B H1B 2.9025 no . 2_775
H14B H2A 3.4546 no . 2_775
H14B H16A 2.8739 no . 2_675
H14B H16B 2.6925 no . 2_675
H14B H22 3.2932 no . 2_675
H14C C7 3.4748 no . 1_455
H14C C13 3.3877 no . 1_455
H14C H1A 3.0608 no . 1_455
H14C H6A 3.5945 no . 1_455
H14C H7B 2.6153 no . 1_455
H14C H13 2.6685 no . 1_455
H14C H16A 3.0274 no . 2_675
H14C H22 3.0807 no . 2_675
H15A C24 3.2411 no . 1_654
H15A C24 3.1940 no . 2_675
H15A H3A 2.8833 no . 2_775
H15A H3B 3.5991 no . 2_775
H15A H24A 2.4268 no . 1_654
H15A H24A 3.3100 no . 2_675
H15A H24B 3.2506 no . 1_654
H15A H24C 2.3309 no . 2_675
H15A H29 3.5470 no . 2_765
H15B C3 3.4948 no . 2_775
H15B C17 3.5027 no . 2_775
H15B C22 2.9071 no . 2_775
H15B H3A 2.5580 no . 2_775
H15B H16A 3.0189 no . 2_775
H15B H22 2.3743 no . 2_775
H15B H24A 3.1541 no . 1_654
H15B H24B 3.3071 no . 1_654
H15B H24B 3.4408 no . 2_775
H15C C24 3.5357 no . 1_654
H15C C35 3.5427 no . 2_765
H15C H20 3.2526 no . 1_654
H15C H24A 2.7727 no . 1_654
H15C H24B 3.5329 no . 1_654
H15C H32C 3.2400 no . 2_765
H15C H35A 3.1136 no . 2_765
H15C H35B 3.0508 no . 2_765
H16A C12 3.2157 no . 2_775
H16A C13 3.0308 no . 2_775
H16A C14 3.3908 no . 2_675
H16A H1A 3.1146 no . 2_775
H16A H13 2.9688 no . 2_775
H16A H14B 2.8739 no . 2_675
H16A H14C 3.0274 no . 2_675
H16A H15B 3.0189 no . 2_775
H16B C14 3.5419 no . 2_675
H16B H1A 3.4668 no . 2_775
H16B H1B 3.4678 no . 1_455
H16B H5B 3.5635 no . 1_455
H16B H14B 2.6925 no . 2_675
H20 H4A 3.0446 no . 1_455
H20 H15C 3.2526 no . 1_456
H20 H33B 3.1113 no . 2_766
H20 H33C 3.5373 no . 2_666
H22 C14 3.5888 no . 2_675
H22 C15 3.2953 no . 2_775
H22 H11 2.9007 no . 2_675
H22 H13 3.1932 no . 2_775
H22 H14B 3.2932 no . 2_675
H22 H14C 3.0807 no . 2_675
H22 H15B 2.3743 no . 2_775
H23A C23 3.0755 no . 2_666
H23A H5A 2.8287 no . 1_455
H23A H23A 2.7412 no . 2_666
H23A H23B 2.5956 no . 2_666
H23A H23C 3.4884 no . 2_666
H23A H25A 3.4284 no . 2_666
H23A H25B 3.3836 no . 1_455
H23A H31 3.3357 no . 1_455
H23B C23 3.3530 no . 2_666
H23B C34 3.4709 no . 2_666
H23B H23A 2.5956 no . 2_666
H23B H23B 3.3291 no . 2_666
H23B H25A 2.8904 no . 2_666
H23B H31 3.5269 no . 2_766
H23B H33B 2.8028 no . 2_766
H23B H34B 2.6001 no . 2_666
H23C C5 3.4892 no . 1_455
H23C C25 3.2087 no . 1_455
H23C C25 3.1594 no . 2_666
H23C C26 3.3581 no . 2_666
H23C C31 3.3605 no . 2_666
H23C H4A 2.8700 no . 1_455
H23C H5A 2.8823 no . 1_455
H23C H5B 3.5062 no . 1_455
H23C H23A 3.4884 no . 2_666
H23C H25A 2.5733 no . 2_666
H23C H25B 2.3186 no . 1_455
H23C H25B 3.1135 no . 2_666
H23C H31 3.0414 no . 1_455
H23C H31 3.2054 no . 2_666
H24A C15 2.9341 no . 1_456
H24A C24 3.5178 no . 2_576
H24A H15A 2.4268 no . 1_456
H24A H15A 3.3100 no . 2_675
H24A H15B 3.1541 no . 1_456
H24A H15C 2.7727 no . 1_456
H24A H24A 3.0781 no . 2_576
H24A H24C 3.0839 no . 2_576
H24A H33A 3.4088 no . 1_465
H24B C15 3.5573 no . 1_456
H24B C33 3.0858 no . 1_465
H24B H15A 3.2506 no . 1_456
H24B H15B 3.3071 no . 1_456
H24B H15B 3.4408 no . 2_775
H24B H15C 3.5329 no . 1_456
H24B H24B 3.1692 no . 2_676
H24B H33A 2.2311 no . 1_465
H24B H33B 3.5925 no . 1_465
H24B H33C 3.1686 no . 1_465
H24C C11 3.3573 no . 2_675
H24C C15 3.2595 no . 2_675
H24C C33 3.5474 no . 1_465
H24C H11 2.5374 no . 2_675
H24C H15A 2.3309 no . 2_675
H24C H24A 3.0839 no . 2_576
H24C H29 3.1522 no . 1_465
H24C H33A 2.7381 no . 1_465
H25A C23 3.1113 no . 2_666
H25A H23A 3.4284 no . 2_666
H25A H23B 2.8904 no . 2_666
H25A H23C 2.5733 no . 2_666
H25A H25B 3.3095 no . 2_766
H25A H31 2.8325 no . 2_766
H25B C23 3.2011 no . 1_655
H25B C25 3.3144 no . 2_766
H25B C31 3.1927 no . 2_766
H25B H23A 3.3836 no . 1_655
H25B H23C 2.3186 no . 1_655
H25B H23C 3.1135 no . 2_666
H25B H25A 3.3095 no . 2_766
H25B H25B 2.5996 no . 2_766
H25B H31 2.4354 no . 2_766
H29 C11 3.3525 no . 2_765
H29 C35 3.5209 no . 1_655
H29 H11 3.1555 no . 2_765
H29 H15A 3.5470 no . 2_765
H29 H24C 3.1522 no . 1_645
H29 H34A 3.5499 no . 1_655
H29 H35A 2.6883 no . 1_655
H29 H36B 3.2553 no . 1_655
H31 C4 3.2641 no . 2_766
H31 C25 3.0704 no . 2_766
H31 H4A 2.9226 no . 2_766
H31 H4B 2.7869 no . 2_766
H31 H23A 3.3357 no . 1_655
H31 H23B 3.5269 no . 2_766
H31 H23C 3.0414 no . 1_655
H31 H23C 3.2054 no . 2_666
H31 H25A 2.8325 no . 2_766
H31 H25B 2.4354 no . 2_766
H31 H34A 3.1024 no . 1_655
H32A C37 3.5764 no . 2_765
H32A H36A 3.5518 no . 2_765
H32A H36B 3.4597 no . 1_655
H32A H37A 2.9061 no . 2_765
H32A H37B 3.4972 no . 2_765
H32B C9 3.5633 no . 2_765
H32B C10 3.5634 no . 2_765
H32B C36 3.1803 no . 1_655
H32B C37 3.1056 no . 2_765
H32B H36A 3.5709 no . 1_655
H32B H36B 2.1972 no . 1_655
H32B H37A 2.7816 no . 2_765
H32B H37B 2.5995 no . 2_765
H32C C8 2.9112 no . 2_765
H32C C9 3.0279 no . 2_765
H32C C10 3.0989 no . 2_765
H32C C11 2.9447 no . 2_765
H32C C12 2.7582 no . 2_765
H32C C13 2.7486 no . 2_765
H32C C15 3.5306 no . 2_765
H32C H7A 3.5208 no . 2_765
H32C H11 3.5212 no . 2_765
H32C H13 3.2470 no . 2_765
H32C H15C 3.2400 no . 2_765
H32C H37A 3.4080 no . 2_765
H33A C24 2.8941 no . 1_645
H33A H24A 3.4088 no . 1_645
H33A H24B 2.2311 no . 1_645
H33A H24C 2.7381 no . 1_645
H33A H35A 3.0709 no . 1_655
H33B C18 3.5838 no . 2_766
H33B C19 2.9793 no . 2_766
H33B C20 2.9418 no . 2_766
H33B C21 3.4863 no . 2_766
H33B C23 3.3549 no . 2_766
H33B H4B 3.0501 no . 2_766
H33B H20 3.1113 no . 2_766
H33B H23B 2.8028 no . 2_766
H33B H24B 3.5925 no . 1_645
H33B H34A 3.4445 no . 1_655
H33B H34B 3.4904 no . 1_655
H33B H35A 2.9849 no . 1_655
H33C C3 3.4113 no . 2_766
H33C C4 2.9209 no . 2_766
H33C H3A 2.8959 no . 2_766
H33C H4A 2.6002 no . 2_766
H33C H4B 2.5070 no . 2_766
H33C H20 3.5373 no . 2_666
H33C H24B 3.1686 no . 1_645
H34A C5 3.2648 no . 1_455
H34A C6 3.3153 no . 1_455
H34A C26 2.8473 no . 1_455
H34A C27 3.1136 no . 1_455
H34A C28 3.1260 no . 1_455
H34A C29 2.9773 no . 1_455
H34A C30 2.8018 no . 1_455
H34A C31 2.6755 no . 1_455
H34A H5A 2.4822 no . 1_455
H34A H6A 3.4220 no . 1_455
H34A H6B 2.7617 no . 1_455
H34A H29 3.5499 no . 1_455
H34A H31 3.1024 no . 1_455
H34A H33B 3.4445 no . 1_455
H34B C23 3.5427 no . 2_666
H34B H5A 3.2321 no . 1_455
H34B H23B 2.6001 no . 2_666
H34B H33B 3.4904 no . 1_455
H35A C28 3.5568 no . 1_455
H35A C29 2.7854 no . 1_455
H35A C30 2.9737 no . 1_455
H35A C33 3.1870 no . 1_455
H35A H13 3.1621 no . 2_765
H35A H15C 3.1136 no . 2_765
H35A H29 2.6883 no . 1_455
H35A H33A 3.0709 no . 1_455
H35A H33B 2.9849 no . 1_455
H35B H13 3.3651 no . 2_765
H35B H15C 3.0508 no . 2_765
H36A C7 2.9245 no . 2_765
H36A C8 3.3421 no . 2_765
H36A C13 3.2310 no . 2_765
H36A H7A 2.5224 no . 2_765
H36A H7B 2.5919 no . 2_765
H36A H13 2.8434 no . 2_765
H36A H32A 3.5518 no . 2_765
H36A H32B 3.5709 no . 1_455
H36A H37B 3.4671 no . 2_665
H36B C28 3.0955 no . 1_455
H36B C29 3.2622 no . 1_455
H36B C32 2.9771 no . 1_455
H36B H6B 3.3946 no . 1_455
H36B H7B 3.4849 no . 2_765
H36B H29 3.2553 no . 1_455
H36B H32A 3.4597 no . 1_455
H36B H32B 2.1972 no . 1_455
H36B H37B 3.0181 no . 2_665
H37A C32 3.1963 no . 2_765
H37A H32A 2.9061 no . 2_765
H37A H32B 2.7816 no . 2_765
H37A H32C 3.4080 no . 2_765
H37B C6 3.3791 no . 1_455
H37B C32 3.4148 no . 2_765
H37B H6A 2.8649 no . 1_455
H37B H6B 2.9588 no . 1_455
H37B H7B 3.2000 no . 1_455
H37B H32A 3.4972 no . 2_765
H37B H32B 2.5995 no . 2_765
H37B H36A 3.4671 no . 2_665
H37B H36B 3.0181 no . 2_665

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

#==============================================================================
# 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 1026622'
