# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cyclen_MeMeArOH
_database_code_depnum_ccdc_archive 'CCDC 1041014'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C46 H70 N4 O7'
_chemical_formula_moiety         'C44 H60 N4 O4, 2(H2 O), C2 H5 O'
_chemical_formula_weight         791.08
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_space_group_IT_number           130
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 1/2-X,+Y,1/2+Z
6 +Y,+X,1/2+Z
7 +X,1/2-Y,1/2+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 1/2+Y,-X,-Z
11 1/2+X,1/2+Y,-Z
12 -Y,1/2+X,-Z
13 1/2+X,-Y,1/2-Z
14 -Y,-X,1/2-Z
15 -X,1/2+Y,1/2-Z
16 1/2+Y,1/2+X,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.679(3)
_cell_length_b                   16.679(3)
_cell_length_c                   16.933(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4710.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12458
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# 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            34536
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          SQUEEZE
_reflns_number_total             2700
_reflns_number_gt                2472
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2520
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2700
_refine_ls_number_parameters     127
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0010P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.57
_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)
;
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)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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
O1 O 0.98956(16) 0.11656(17) 0.13078(16) 0.0322(7) Uani 1 16 d . . .
O2 O 0.9989(3) 0.0011(3) 0.25 0.115(3) Uani 1 8 d . . .
N1 N 1.11742(17) 0.15799(17) 0.04530(18) 0.0234(7) Uani 1 16 d . . .
C1 C 1.1961(2) 0.1304(2) 0.0725(2) 0.0246(7) Uani 1 16 d . . .
C2 C 1.1173(2) 0.2394(2) 0.0110(2) 0.0252(8) Uani 1 16 d . . .
C3 C 1.0806(2) 0.0997(2) -0.0101(2) 0.0269(8) Uani 1 16 d . . .
C4 C 0.9902(2) 0.1052(2) -0.0103(2) 0.0248(8) Uani 1 16 d . . .
C5 C 0.9485(2) 0.1093(2) 0.0611(2) 0.0253(8) Uani 1 16 d . . .
C6 C 0.8645(2) 0.1064(2) 0.0631(3) 0.0290(8) Uani 1 16 d . . .
C7 C 0.8238(2) 0.1008(2) -0.0084(3) 0.0301(8) Uani 1 16 d . . .
C8 C 0.8631(2) 0.0976(2) -0.0803(2) 0.0291(8) Uani 1 16 d . . .
C9 C 0.9471(2) 0.0999(2) -0.0802(2) 0.0271(8) Uani 1 16 d . . .
C10 C 0.8205(3) 0.1090(3) 0.1408(3) 0.0434(11) Uani 1 16 d . . .
C11 C 0.8174(3) 0.0921(3) -0.1571(3) 0.0404(10) Uani 1 16 d . . .
H1 H 1.03697 0.13068 0.12145 0.0386 Uiso 1 16 calc R . .
H4 H 0.97513 0.09788 -0.12901 0.0325 Uiso 1 16 calc R . .
H6A H 1.06532 0.2489 -0.01562 0.0303 Uiso 1 16 calc R . .
H6B H 1.16006 0.24308 -0.02935 0.0303 Uiso 1 16 calc R . .
H7A H 1.09681 0.04473 0.00521 0.0323 Uiso 1 16 calc R . .
H7B H 1.10099 0.10991 -0.06407 0.0323 Uiso 1 16 calc R . .
H8A H 1.18834 0.07932 0.10117 0.0295 Uiso 1 16 calc R . .
H8B H 1.21657 0.17003 0.11109 0.0295 Uiso 1 16 calc R . .
H9A H 0.85528 0.09038 -0.20129 0.0485 Uiso 1 16 calc R . .
H9B H 0.78472 0.04322 -0.1572 0.0485 Uiso 1 16 calc R . .
H9C H 0.78248 0.13899 -0.16259 0.0485 Uiso 1 16 calc R . .
H10A H 0.85923 0.11288 0.18412 0.0521 Uiso 1 16 calc R . .
H10B H 0.78489 0.15573 0.14181 0.0521 Uiso 1 16 calc R . .
H10C H 0.78861 0.05999 0.14696 0.0521 Uiso 1 16 calc R . .
H11 H 0.9868 0.05038 0.21264 0.0670 Uiso 1 16 calc R . .
H14 H 0.76686 0.09922 -0.00791 0.0362 Uiso 1 16 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
O1 C5 1.369(5) yes . .
N1 C1 1.465(4) yes . .
N1 C2 1.477(4) yes . .
N1 C3 1.484(5) yes . .
C1 C2 1.512(5) yes . 2_645
C3 C4 1.511(5) yes . .
C4 C5 1.398(5) yes . .
C4 C9 1.387(5) yes . .
C5 C6 1.402(5) yes . .
C6 C7 1.392(6) yes . .
C6 C10 1.507(6) yes . .
C7 C8 1.384(6) yes . .
C8 C9 1.401(5) yes . .
C8 C11 1.511(6) yes . .
O1 H1 0.840 no . .
O2 H11 1.057 no . .
O2 H11 1.057 no . 14_665
C1 H8A 0.990 no . .
C1 H8B 0.990 no . .
C2 H6A 0.990 no . .
C2 H6B 0.990 no . .
C3 H7A 0.990 no . .
C3 H7B 0.990 no . .
C7 H14 0.950 no . .
C9 H4 0.950 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H9A 0.980 no . .
C11 H9B 0.980 no . .
C11 H9C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C2 114.4(3) yes . . .
C1 N1 C3 111.3(3) yes . . .
C2 N1 C3 110.7(3) yes . . .
N1 C1 C2 117.8(3) yes . . 2_645
N1 C2 C1 112.5(3) yes . . 4_665
N1 C3 C4 112.0(3) yes . . .
C3 C4 C5 119.8(3) yes . . .
C3 C4 C9 121.1(3) yes . . .
C5 C4 C9 118.9(3) yes . . .
O1 C5 C4 120.1(3) yes . . .
O1 C5 C6 118.8(3) yes . . .
C4 C5 C6 121.1(4) yes . . .
C5 C6 C7 118.0(4) yes . . .
C5 C6 C10 120.5(4) yes . . .
C7 C6 C10 121.6(3) yes . . .
C6 C7 C8 122.5(3) yes . . .
C7 C8 C9 118.2(4) yes . . .
C7 C8 C11 121.3(3) yes . . .
C9 C8 C11 120.5(4) yes . . .
C4 C9 C8 121.4(4) yes . . .
C5 O1 H1 109.475 no . . .
H11 O2 H11 93.515 no . . 14_665
N1 C1 H8A 107.852 no . . .
N1 C1 H8B 107.849 no . . .
C2 C1 H8A 107.856 no 2_645 . .
C2 C1 H8B 107.853 no 2_645 . .
H8A C1 H8B 107.172 no . . .
N1 C2 H6A 109.094 no . . .
N1 C2 H6B 109.095 no . . .
C1 C2 H6A 109.083 no 4_665 . .
C1 C2 H6B 109.092 no 4_665 . .
H6A C2 H6B 107.830 no . . .
N1 C3 H7A 109.214 no . . .
N1 C3 H7B 109.212 no . . .
C4 C3 H7A 109.226 no . . .
C4 C3 H7B 109.210 no . . .
H7A C3 H7B 107.903 no . . .
C6 C7 H14 118.767 no . . .
C8 C7 H14 118.773 no . . .
C4 C9 H4 119.298 no . . .
C8 C9 H4 119.306 no . . .
C6 C10 H10A 109.471 no . . .
C6 C10 H10B 109.457 no . . .
C6 C10 H10C 109.473 no . . .
H10A C10 H10B 109.475 no . . .
H10A C10 H10C 109.478 no . . .
H10B C10 H10C 109.473 no . . .
C8 C11 H9A 109.472 no . . .
C8 C11 H9B 109.470 no . . .
C8 C11 H9C 109.465 no . . .
H9A C11 H9B 109.471 no . . .
H9A C11 H9C 109.476 no . . .
H9B C11 H9C 109.473 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 N1 2.668(4) no . .
O1 C1 3.592(4) no . .
O1 C2 3.585(5) no . .
O1 C3 2.842(5) no . .
O1 C10 2.828(5) no . .
N1 C5 2.944(5) no . .
C1 C1 3.093(5) no . 2_645
C1 C1 3.093(5) no . 4_665
C2 C2 3.140(5) no . 2_645
C2 C2 3.140(5) no . 4_665
C2 C3 3.037(5) no . 4_665
C2 C4 3.103(5) no . .
C4 C7 2.777(5) no . .
C5 C8 2.793(6) no . .
C6 C9 2.793(6) no . .
O1 O2 2.794(4) no . .
O2 O1 2.794(4) no . .
O2 O1 2.794(4) no . 14_665
O2 C9 3.452(5) no . 6_645
O2 C9 3.452(5) no . 9_755
C4 C4 3.543(5) no . 9_755
C9 O2 3.452(5) no . 6_644
O1 H6A 3.5516 no . .
O1 H7A 3.0259 no . .
O1 H8A 3.4101 no . .
O1 H10A 2.3547 no . .
O1 H10B 3.4806 no . .
O1 H10C 3.4926 no . .
N1 H1 1.9159 no . .
N1 H6A 2.9024 no . 2_645
N1 H6B 2.6481 no . 2_645
N1 H8A 2.8050 no . 4_665
N1 H8B 2.5275 no . 4_665
C1 H1 2.7813 no . .
C1 H1 3.3854 no . 2_645
C1 H6A 3.2999 no . .
C1 H6B 2.6199 no . .
C1 H7A 2.4667 no . .
C1 H7B 2.8249 no . .
C1 H8B 2.7339 no . 2_645
C1 H8B 2.6701 no . 4_665
C2 H1 2.9292 no . .
C2 H6B 2.7644 no . 2_645
C2 H6B 2.7711 no . 4_665
C2 H7A 3.2666 no . .
C2 H7A 2.9892 no . 4_665
C2 H7B 2.5213 no . .
C2 H7B 2.9525 no . 4_665
C2 H8A 3.2960 no . .
C2 H8B 2.6365 no . .
C3 H1 2.3994 no . .
C3 H4 2.6747 no . .
C3 H6A 2.5035 no . .
C3 H6A 2.9018 no . 2_645
C3 H6B 2.7533 no . .
C3 H6B 3.1248 no . 2_645
C3 H8A 2.6249 no . .
C3 H8B 3.2749 no . .
C4 H1 2.4013 no . .
C4 H6A 2.7052 no . .
C5 H4 3.2558 no . .
C5 H6A 3.3020 no . .
C5 H7A 2.8592 no . .
C5 H7B 3.3109 no . .
C5 H10A 2.5608 no . .
C5 H10B 3.1485 no . .
C5 H10C 3.1468 no . .
C5 H14 3.2520 no . .
C6 H1 3.0679 no . .
C7 H4 3.2467 no . .
C7 H9A 3.3120 no . .
C7 H9B 2.7737 no . .
C7 H9C 2.7736 no . .
C7 H10A 3.3198 no . .
C7 H10B 2.7807 no . .
C7 H10C 2.7808 no . .
C9 H6A 3.3547 no . .
C9 H7A 3.0287 no . .
C9 H7B 2.5862 no . .
C9 H9A 2.5644 no . .
C9 H9B 3.1515 no . .
C9 H9C 3.1481 no . .
C9 H14 3.2461 no . .
C10 H14 2.6770 no . .
C11 H4 2.6753 no . .
C11 H14 2.6656 no . .
H1 H6A 3.0819 no . .
H1 H7A 2.6316 no . .
H1 H7B 3.3359 no . .
H1 H8A 2.6880 no . .
H1 H8A 3.1190 no . 4_665
H1 H8B 3.0715 no . .
H1 H8B 3.3833 no . 4_665
H1 H10A 3.1626 no . .
H4 H6A 3.5062 no . .
H4 H7A 3.1733 no . .
H4 H7B 2.3782 no . .
H4 H9A 2.3472 no . .
H4 H9B 3.3383 no . .
H4 H9C 3.3343 no . .
H6A H6B 3.5301 no . 2_645
H6A H6B 3.3391 no . 4_665
H6A H7A 3.4635 no . .
H6A H7A 2.6200 no . 4_665
H6A H7B 2.5300 no . .
H6A H7B 2.7376 no . 4_665
H6A H8A 2.2497 no . 4_665
H6A H8B 3.5634 no . .
H6A H8B 2.8258 no . 4_665
H6B H6B 2.1277 no . 2_645
H6B H6B 2.1277 no . 4_665
H6B H7A 3.5213 no . .
H6B H7A 3.3427 no . 4_665
H6B H7B 2.4999 no . .
H6B H7B 2.7944 no . 4_665
H6B H8A 3.5450 no . .
H6B H8A 2.8295 no . 4_665
H6B H8B 2.8334 no . .
H6B H8B 2.4770 no . 4_665
H7A H8A 2.3029 no . .
H7A H8B 3.4017 no . .
H7B H8A 3.1956 no . .
H8A H8B 3.2937 no . 2_645
H8A H8B 3.4221 no . 4_665
H8B H8B 2.0444 no . 2_645
H8B H8B 2.0444 no . 4_665
H9A H14 3.5943 no . .
H9B H14 2.7114 no . .
H9C H14 2.7144 no . .
H10B H14 2.7214 no . .
H10C H14 2.7270 no . .
O1 H9B 2.8923 no . 12_645
O1 H9C 3.5419 no . 12_645
O1 H10A 3.5925 no . 14_665
O1 H11 1.7725 no . .
O1 H11 3.2319 no . 14_665
O1 H14 3.5784 no . 12_645
O2 H1 3.1324 no . .
O2 H1 3.1324 no . 14_665
O2 H4 2.6665 no . 6_645
O2 H4 2.6665 no . 9_755
O2 H9A 2.9872 no . 6_645
O2 H9A 2.9872 no . 9_755
O2 H10A 3.1854 no . .
O2 H10A 3.1854 no . 14_665
C1 H9B 3.2479 no . 9_755
C2 H8B 3.5818 no . 3_755
C4 H7A 2.8933 no . 9_755
C4 H14 3.0966 no . 12_645
C5 H7A 2.9045 no . 9_755
C5 H9B 3.3499 no . 12_645
C5 H11 2.8205 no . .
C5 H14 2.8896 no . 12_645
C6 H6A 3.5451 no . 10_565
C6 H7A 2.8474 no . 9_755
C6 H9C 3.3861 no . 12_645
C6 H11 3.3825 no . .
C6 H14 2.8988 no . 12_645
C7 H6A 3.0670 no . 10_565
C7 H7A 2.7660 no . 9_755
C7 H8A 3.3964 no . 9_755
C7 H14 3.0647 no . 12_645
C8 H7A 2.7744 no . 9_755
C8 H8A 3.0933 no . 9_755
C8 H10B 3.3080 no . 12_645
C8 H14 3.2550 no . 12_645
C9 H7A 2.8235 no . 9_755
C9 H10C 3.3456 no . 12_645
C9 H11 3.5398 no . 9_755
C9 H14 3.2516 no . 12_645
C10 H9C 3.5461 no . 10_565
C10 H9C 2.9947 no . 12_645
C10 H10A 3.2103 no . 14_665
C10 H11 3.1830 no . .
C11 H8A 3.0126 no . 9_755
C11 H9A 2.9813 no . 14_664
C11 H10A 3.5361 no . 10_565
C11 H10B 3.3983 no . 10_565
C11 H10B 3.2575 no . 12_645
H1 O2 3.1324 no . .
H1 H9B 2.9590 no . 12_645
H1 H11 2.2087 no . .
H4 O2 2.6665 no . 6_644
H4 H7A 3.3899 no . 9_755
H4 H9A 3.1719 no . 14_664
H4 H10C 3.2488 no . 12_645
H4 H11 3.4924 no . 6_644
H4 H11 2.9194 no . 9_755
H6A C6 3.5451 no . 12_645
H6A C7 3.0670 no . 12_645
H6A H9B 3.4925 no . 12_645
H6A H10C 3.1229 no . 12_645
H6A H14 2.7892 no . 12_645
H6B H6B 3.0090 no . 3_755
H6B H8B 3.4625 no . 3_755
H7A C4 2.8933 no . 9_755
H7A C5 2.9045 no . 9_755
H7A C6 2.8474 no . 9_755
H7A C7 2.7660 no . 9_755
H7A C8 2.7744 no . 9_755
H7A C9 2.8235 no . 9_755
H7A H4 3.3899 no . 9_755
H7A H7A 3.5617 no . 9_755
H7A H9B 3.5608 no . 9_755
H7A H14 3.3070 no . 9_755
H8A C7 3.3964 no . 9_755
H8A C8 3.0933 no . 9_755
H8A C11 3.0126 no . 9_755
H8A H9A 3.3785 no . 9_755
H8A H9B 2.2976 no . 9_755
H8A H14 3.4524 no . 9_755
H8B C2 3.5818 no . 3_755
H8B H6B 3.4625 no . 3_755
H8B H8B 2.8913 no . 3_755
H9A O2 2.9872 no . 6_644
H9A C11 2.9813 no . 14_664
H9A H4 3.1719 no . 14_664
H9A H8A 3.3785 no . 9_755
H9A H9A 2.0890 no . 14_664
H9A H9B 3.5982 no . 14_664
H9A H9C 3.1334 no . 14_664
H9A H10B 3.4019 no . 12_645
H9A H10C 3.5523 no . 5_654
H9A H11 3.5335 no . 9_755
H9B O1 2.8923 no . 10_565
H9B C1 3.2479 no . 9_755
H9B C5 3.3499 no . 10_565
H9B H1 2.9590 no . 10_565
H9B H6A 3.4925 no . 10_565
H9B H7A 3.5608 no . 9_755
H9B H8A 2.2976 no . 9_755
H9B H9A 3.5982 no . 14_664
H9B H10A 3.3270 no . 10_565
H9B H10B 3.5938 no . 10_565
H9B H10C 3.5455 no . 5_654
H9C O1 3.5419 no . 10_565
H9C C6 3.3861 no . 10_565
H9C C10 2.9947 no . 10_565
H9C C10 3.5461 no . 12_645
H9C H9A 3.1334 no . 14_664
H9C H9C 3.4920 no . 14_664
H9C H10A 3.5374 no . 5_654
H9C H10A 2.8522 no . 10_565
H9C H10B 3.5086 no . 5_654
H9C H10B 2.4909 no . 10_565
H9C H10B 2.6660 no . 12_645
H10A O1 3.5925 no . 14_665
H10A O2 3.1854 no . .
H10A C10 3.2103 no . 14_665
H10A C11 3.5361 no . 12_645
H10A H9B 3.3270 no . 12_645
H10A H9C 3.5374 no . 5_655
H10A H9C 2.8522 no . 12_645
H10A H10A 2.3260 no . 14_665
H10A H10B 3.4143 no . 14_665
H10A H10C 3.5631 no . 14_665
H10A H11 2.4180 no . .
H10A H11 2.8448 no . 14_665
H10B C8 3.3080 no . 10_565
H10B C11 3.2575 no . 10_565
H10B C11 3.3983 no . 12_645
H10B H9A 3.4019 no . 10_565
H10B H9B 3.5938 no . 12_645
H10B H9C 3.5086 no . 5_655
H10B H9C 2.6660 no . 10_565
H10B H9C 2.4909 no . 12_645
H10B H10A 3.4143 no . 14_665
H10B H10B 3.3530 no . 3_655
H10B H14 3.5089 no . 12_645
H10C C9 3.3456 no . 10_565
H10C H4 3.2488 no . 10_565
H10C H6A 3.1229 no . 10_565
H10C H9A 3.5523 no . 5_655
H10C H9B 3.5455 no . 5_655
H10C H10A 3.5631 no . 14_665
H10C H11 3.4913 no . .
H11 O1 1.7725 no . .
H11 O1 3.2319 no . 14_665
H11 C5 2.8205 no . .
H11 C6 3.3825 no . .
H11 C9 3.5398 no . 9_755
H11 C10 3.1830 no . .
H11 H1 2.2087 no . .
H11 H4 3.4924 no . 6_645
H11 H4 2.9194 no . 9_755
H11 H9A 3.5335 no . 9_755
H11 H10A 2.4180 no . .
H11 H10A 2.8448 no . 14_665
H11 H10C 3.4913 no . .
H14 O1 3.5784 no . 10_565
H14 C4 3.0966 no . 10_565
H14 C5 2.8896 no . 10_565
H14 C6 2.8988 no . 10_565
H14 C7 3.0647 no . 10_565
H14 C8 3.2550 no . 10_565
H14 C9 3.2516 no . 10_565
H14 H6A 2.7892 no . 10_565
H14 H7A 3.3070 no . 9_755
H14 H8A 3.4524 no . 9_755
H14 H10B 3.5089 no . 10_565
H14 H14 3.5886 no . 10_565
H14 H14 3.5886 no . 12_645

#==============================================================================
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
O1 H1 N1 . . . 2.668(4) 0.840 1.916 148.5 no
O2 H11 O1 . . . 2.794(4) 1.057 1.773 161.4 no
O2 H11 O1 . 14_665 14_665 2.794(4) 1.057 1.773 161.4 no

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




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.782 226 24 ' '
2 0.250 0.250 0.282 226 24 ' '
3 0.250 0.750 0.250 8 2 ' '
4 0.250 0.750 0.750 8 2 ' '
5 0.750 0.750 0.218 226 24 ' '
6 0.750 0.750 0.718 226 24 ' '
7 0.750 0.250 0.250 8 2 ' '
8 0.750 0.250 0.750 8 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Tb_cyclen
_database_code_depnum_ccdc_archive 'CCDC 1041015'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C47 H69 N4 O7 Tb'
_chemical_formula_moiety         'C44 H57 N4 O4 Tb, 3(C H4 O)'
_chemical_formula_weight         961.01
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.966(2)
_cell_length_b                   23.022(5)
_cell_length_c                   19.964(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.782(3)
_cell_angle_gamma                90.0000
_cell_volume                     4580.3(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13804
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000.00
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.813

#==============================================================================
# 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            36868
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_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             10337
_reflns_number_gt                8636
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1045
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10337
_refine_ls_number_parameters     536
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0397P)²+14.0140P] 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         2.10
_refine_diff_density_min         -1.02
_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 0.24037(2) 0.73580(2) 0.40818(2) 0.01898(7) Uani 1 4 d . . .
O1 O 0.1912(3) 0.67800(14) 0.48854(15) 0.0275(7) Uani 1 4 d . . .
O2 O 0.0577(3) 0.71324(15) 0.34829(15) 0.0297(7) Uani 1 4 d . . .
O3 O 0.1269(3) 0.80847(13) 0.44721(15) 0.0248(6) Uani 1 4 d . . .
O4 O 0.6285(3) 0.74931(13) 0.61690(15) 0.0267(7) Uani 1 4 d . . .
O5 O 0.8424(5) 0.7860(2) 0.3330(2) 0.0641(13) Uani 1 4 d . . .
O6 O 0.7006(4) 0.68633(15) 0.72281(19) 0.0459(10) Uani 1 4 d . . .
O7 O 0.2304(8) 0.4943(3) 0.3771(5) 0.133(3) Uani 1 4 d . . .
N1 N 0.4495(4) 0.66493(15) 0.42296(17) 0.0218(7) Uani 1 4 d . . .
N2 N 0.3343(4) 0.70419(16) 0.29059(17) 0.0230(7) Uani 1 4 d . . .
N3 N 0.3283(4) 0.82760(15) 0.34168(16) 0.0206(7) Uani 1 4 d . . .
N4 N 0.4471(4) 0.78589(15) 0.47179(16) 0.0198(7) Uani 1 4 d . . .
C1 C 0.5183(5) 0.6589(2) 0.3580(2) 0.0245(9) Uani 1 4 d . . .
C2 C 0.4219(5) 0.65235(19) 0.2993(2) 0.0249(9) Uani 1 4 d . . .
C3 C 0.4129(5) 0.75275(19) 0.2613(2) 0.0249(9) Uani 1 4 d . . .
C4 C 0.3444(5) 0.81078(19) 0.2698(2) 0.0237(9) Uani 1 4 d . . .
C5 C 0.4588(4) 0.84709(18) 0.3689(2) 0.0225(9) Uani 1 4 d . . .
C6 C 0.4691(4) 0.84497(18) 0.4448(2) 0.0214(8) Uani 1 4 d . . .
C7 C 0.5718(4) 0.75151(18) 0.4655(2) 0.0230(9) Uani 1 4 d . . .
C8 C 0.5469(5) 0.68731(19) 0.4742(2) 0.0247(9) Uani 1 4 d . . .
C9 C 0.3998(5) 0.60637(19) 0.4440(2) 0.0295(10) Uani 1 4 d . . .
C10 C 0.3456(5) 0.60270(19) 0.5138(2) 0.0263(9) Uani 1 4 d . . .
C11 C 0.2381(4) 0.63878(18) 0.5316(2) 0.0231(9) Uani 1 4 d . . .
C12 C 0.1828(5) 0.63320(19) 0.5959(2) 0.0258(9) Uani 1 4 d . . .
C13 C 0.2358(5) 0.5927(2) 0.6396(2) 0.0305(10) Uani 1 4 d . . .
C14 C 0.3441(5) 0.5574(2) 0.6233(2) 0.0319(11) Uani 1 4 d . . .
C15 C 0.3984(5) 0.56355(19) 0.5597(2) 0.0305(10) Uani 1 4 d . . .
C16 C 0.0678(6) 0.6720(2) 0.6146(3) 0.0390(12) Uani 1 4 d . . .
C17 C 0.4033(6) 0.5151(2) 0.6732(3) 0.0449(14) Uani 1 4 d . . .
C18 C 0.2243(5) 0.68857(18) 0.2419(2) 0.0230(9) Uani 1 4 d . . .
C19 C 0.1315(5) 0.6439(2) 0.2685(2) 0.0253(9) Uani 1 4 d . . .
C20 C 0.0510(4) 0.6593(2) 0.3233(2) 0.0259(9) Uani 1 4 d . . .
C21 C -0.0339(5) 0.6170(2) 0.3509(2) 0.0322(11) Uani 1 4 d . . .
C22 C -0.0414(5) 0.5630(2) 0.3210(3) 0.0362(12) Uani 1 4 d . . .
C23 C 0.0338(5) 0.5474(2) 0.2649(3) 0.0353(11) Uani 1 4 d . . .
C24 C 0.1222(5) 0.5890(2) 0.2404(2) 0.0293(10) Uani 1 4 d . . .
C25 C -0.1148(5) 0.6325(3) 0.4118(3) 0.0435(14) Uani 1 4 d . . .
C26 C 0.0222(6) 0.4886(2) 0.2316(3) 0.0486(14) Uani 1 4 d . . .
C27 C 0.2274(5) 0.87562(19) 0.3423(2) 0.0255(9) Uani 1 4 d . . .
C28 C 0.1953(5) 0.9013(2) 0.4097(2) 0.0261(9) Uani 1 4 d . . .
C29 C 0.1402(4) 0.86483(19) 0.4588(2) 0.0236(9) Uani 1 4 d . . .
C30 C 0.1001(4) 0.8891(2) 0.5200(2) 0.0254(9) Uani 1 4 d . . .
C31 C 0.1252(5) 0.9475(2) 0.5323(2) 0.0288(10) Uani 1 4 d . . .
C32 C 0.1873(5) 0.9839(2) 0.4854(2) 0.0286(10) Uani 1 4 d . . .
C33 C 0.2174(5) 0.9595(2) 0.4236(2) 0.0283(10) Uani 1 4 d . . .
C34 C 0.0326(5) 0.8512(2) 0.5710(2) 0.0315(10) Uani 1 4 d . . .
C35 C 0.2193(5) 1.0463(2) 0.5013(3) 0.0354(11) Uani 1 4 d . . .
C36 C 0.4024(4) 0.78886(18) 0.54347(19) 0.0200(8) Uani 1 4 d . . .
C37 C 0.4853(4) 0.82792(18) 0.5886(2) 0.0214(8) Uani 1 4 d . . .
C38 C 0.5977(4) 0.80689(19) 0.6240(2) 0.0215(9) Uani 1 4 d . . .
C39 C 0.6753(4) 0.8441(2) 0.6649(2) 0.0246(9) Uani 1 4 d . . .
C40 C 0.6337(5) 0.9017(2) 0.6708(2) 0.0272(10) Uani 1 4 d . . .
C41 C 0.5194(5) 0.92301(19) 0.6390(2) 0.0272(10) Uani 1 4 d . . .
C42 C 0.4473(5) 0.88550(19) 0.5977(2) 0.0251(9) Uani 1 4 d . . .
C43 C 0.7955(5) 0.8224(2) 0.7029(2) 0.0319(11) Uani 1 4 d . . .
C44 C 0.4704(6) 0.9846(2) 0.6484(3) 0.0401(12) Uani 1 4 d . . .
C45 C 0.8473(6) 0.8337(2) 0.3771(3) 0.0415(13) Uani 1 4 d . . .
C46 C 0.7077(7) 0.6272(3) 0.7036(4) 0.0561(16) Uani 1 4 d . . .
C47 C 0.1617(17) 0.4762(7) 0.4415(7) 0.203(8) Uani 1 4 d . . .
H1A H 0.57791 0.6245 0.35993 0.0294 Uiso 1 4 calc R . .
H1B H 0.57518 0.69351 0.35071 0.0294 Uiso 1 4 calc R . .
H2A H 0.47359 0.6462 0.25789 0.0299 Uiso 1 4 calc R . .
H2B H 0.36518 0.61764 0.3063 0.0299 Uiso 1 4 calc R . .
H3A H 0.42587 0.74526 0.21297 0.0299 Uiso 1 4 calc R . .
H3B H 0.50261 0.75416 0.28317 0.0299 Uiso 1 4 calc R . .
H4A H 0.39744 0.84104 0.24688 0.0284 Uiso 1 4 calc R . .
H4B H 0.25477 0.80924 0.24785 0.0284 Uiso 1 4 calc R . .
H4 H 0.65016 0.73536 0.65438 0.0320 Uiso 1 4 calc R . .
H5A H 0.47504 0.88746 0.35391 0.0269 Uiso 1 4 calc R . .
H5B H 0.53035 0.82239 0.35001 0.0269 Uiso 1 4 calc R . .
H5 H 0.90776 0.76388 0.34093 0.0769 Uiso 1 4 calc R . .
H6A H 0.5591 0.85873 0.45914 0.0257 Uiso 1 4 calc R . .
H6B H 0.40179 0.8717 0.46384 0.0257 Uiso 1 4 calc R . .
H6 H 0.7626 0.6937 0.75043 0.0551 Uiso 1 4 calc R . .
H7A H 0.63779 0.76465 0.49979 0.0276 Uiso 1 4 calc R . .
H7B H 0.61071 0.7585 0.42089 0.0276 Uiso 1 4 calc R . .
H7 H 0.31401 0.49281 0.38266 0.1601 Uiso 1 4 calc R . .
H8A H 0.63279 0.66608 0.47024 0.0296 Uiso 1 4 calc R . .
H8B H 0.51144 0.68005 0.51948 0.0296 Uiso 1 4 calc R . .
H9A H 0.47449 0.57827 0.44022 0.0354 Uiso 1 4 calc R . .
H9B H 0.32828 0.59408 0.41218 0.0354 Uiso 1 4 calc R . .
H13 H 0.19695 0.5886 0.68249 0.0366 Uiso 1 4 calc R . .
H15 H 0.47315 0.54039 0.54763 0.0366 Uiso 1 4 calc R . .
H16A H 0.04525 0.69753 0.57684 0.0468 Uiso 1 4 calc R . .
H16B H -0.01036 0.64812 0.62553 0.0468 Uiso 1 4 calc R . .
H16C H 0.0935 0.69554 0.65359 0.0468 Uiso 1 4 calc R . .
H17A H 0.47814 0.49436 0.65272 0.0539 Uiso 1 4 calc R . .
H17B H 0.43581 0.5363 0.71277 0.0539 Uiso 1 4 calc R . .
H17C H 0.33437 0.48719 0.68648 0.0539 Uiso 1 4 calc R . .
H18A H 0.17235 0.72398 0.23056 0.0276 Uiso 1 4 calc R . .
H18B H 0.26458 0.67388 0.20015 0.0276 Uiso 1 4 calc R . .
H22 H -0.10038 0.535 0.33937 0.0434 Uiso 1 4 calc R . .
H24 H 0.17743 0.57948 0.20357 0.0352 Uiso 1 4 calc R . .
H25A H -0.09513 0.67267 0.4251 0.0521 Uiso 1 4 calc R . .
H25B H -0.21068 0.62875 0.40121 0.0521 Uiso 1 4 calc R . .
H25C H -0.09098 0.60627 0.44875 0.0521 Uiso 1 4 calc R . .
H26A H -0.04402 0.46502 0.25507 0.0583 Uiso 1 4 calc R . .
H26B H -0.0064 0.49369 0.18476 0.0583 Uiso 1 4 calc R . .
H26C H 0.10958 0.46912 0.23321 0.0583 Uiso 1 4 calc R . .
H27A H 0.1429 0.86085 0.32189 0.0306 Uiso 1 4 calc R . .
H27B H 0.2602 0.90726 0.31316 0.0306 Uiso 1 4 calc R . .
H31 H 0.0994 0.96352 0.57403 0.0345 Uiso 1 4 calc R . .
H33 H 0.25419 0.9835 0.38977 0.0339 Uiso 1 4 calc R . .
H34A H 0.02374 0.81165 0.55329 0.0378 Uiso 1 4 calc R . .
H34B H 0.08683 0.85043 0.61232 0.0378 Uiso 1 4 calc R . .
H34C H -0.05656 0.86679 0.58058 0.0378 Uiso 1 4 calc R . .
H35A H 0.1907 1.05531 0.54688 0.0425 Uiso 1 4 calc R . .
H35B H 0.31618 1.05269 0.4978 0.0425 Uiso 1 4 calc R . .
H35C H 0.1718 1.07171 0.46943 0.0425 Uiso 1 4 calc R . .
H36A H 0.40413 0.74911 0.56238 0.0240 Uiso 1 4 calc R . .
H36B H 0.3082 0.80247 0.54396 0.0240 Uiso 1 4 calc R . .
H40 H 0.68586 0.9274 0.69776 0.0326 Uiso 1 4 calc R . .
H42 H 0.3695 0.89959 0.57499 0.0301 Uiso 1 4 calc R . .
H43A H 0.80965 0.78127 0.69267 0.0383 Uiso 1 4 calc R . .
H43B H 0.87469 0.84477 0.68999 0.0383 Uiso 1 4 calc R . .
H43C H 0.78079 0.82703 0.75108 0.0383 Uiso 1 4 calc R . .
H44A H 0.38846 0.99063 0.62161 0.0481 Uiso 1 4 calc R . .
H44B H 0.45118 0.99123 0.69583 0.0481 Uiso 1 4 calc R . .
H44C H 0.5397 1.01185 0.63392 0.0481 Uiso 1 4 calc R . .
H45A H 0.9238 0.85851 0.36591 0.0498 Uiso 1 4 calc R . .
H45B H 0.85752 0.81976 0.42321 0.0498 Uiso 1 4 calc R . .
H45C H 0.76408 0.85616 0.37269 0.0498 Uiso 1 4 calc R . .
H46A H 0.79819 0.61853 0.6878 0.0673 Uiso 1 4 calc R . .
H46B H 0.64235 0.61977 0.66744 0.0673 Uiso 1 4 calc R . .
H46C H 0.68741 0.60252 0.74207 0.0673 Uiso 1 4 calc R . .
H47A H 0.12509 0.51058 0.46361 0.2436 Uiso 1 4 calc R . .
H47B H 0.22716 0.45728 0.47144 0.2436 Uiso 1 4 calc R . .
H47C H 0.0888 0.44898 0.43095 0.2436 Uiso 1 4 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 2.146(3) yes . .
Tb1 O2 2.226(3) yes . .
Tb1 O3 2.170(3) yes . .
Tb1 N1 2.660(4) yes . .
Tb1 N2 2.641(3) yes . .
Tb1 N3 2.651(3) yes . .
Tb1 N4 2.667(3) yes . .
O1 C11 1.327(5) yes . .
O2 C20 1.338(6) yes . .
O3 C29 1.324(5) yes . .
O4 C38 1.368(5) yes . .
O5 C45 1.409(7) yes . .
O6 C46 1.416(7) yes . .
O7 C47 1.523(17) yes . .
N1 C1 1.482(6) yes . .
N1 C8 1.492(6) yes . .
N1 C9 1.498(6) yes . .
N2 C2 1.488(6) yes . .
N2 C3 1.490(6) yes . .
N2 C18 1.499(5) yes . .
N3 C4 1.498(5) yes . .
N3 C5 1.473(6) yes . .
N3 C27 1.495(6) yes . .
N4 C6 1.480(5) yes . .
N4 C7 1.480(6) yes . .
N4 C36 1.506(5) yes . .
C1 C2 1.513(6) yes . .
C3 C4 1.511(6) yes . .
C5 C6 1.519(6) yes . .
C7 C8 1.509(6) yes . .
C9 C10 1.503(6) yes . .
C10 C11 1.406(6) yes . .
C10 C15 1.385(6) yes . .
C11 C12 1.411(6) yes . .
C12 C13 1.377(6) yes . .
C12 C16 1.504(7) yes . .
C13 C14 1.392(7) yes . .
C14 C15 1.395(7) yes . .
C14 C17 1.506(7) yes . .
C18 C19 1.485(6) yes . .
C19 C20 1.412(6) yes . .
C19 C24 1.385(7) yes . .
C20 C21 1.407(7) yes . .
C21 C22 1.381(7) yes . .
C21 C25 1.512(7) yes . .
C22 C23 1.402(7) yes . .
C23 C24 1.395(7) yes . .
C23 C26 1.511(8) yes . .
C27 C28 1.509(6) yes . .
C28 C29 1.407(6) yes . .
C28 C33 1.386(7) yes . .
C29 C30 1.407(6) yes . .
C30 C31 1.389(7) yes . .
C30 C34 1.507(6) yes . .
C31 C32 1.406(7) yes . .
C32 C33 1.393(7) yes . .
C32 C35 1.505(7) yes . .
C36 C37 1.510(6) yes . .
C37 C38 1.403(6) yes . .
C37 C42 1.391(6) yes . .
C38 C39 1.407(6) yes . .
C39 C40 1.395(7) yes . .
C39 C43 1.496(6) yes . .
C40 C41 1.386(7) yes . .
C41 C42 1.388(6) yes . .
C41 C44 1.512(7) yes . .
O4 H4 0.840 no . .
O5 H5 0.840 no . .
O6 H6 0.840 no . .
O7 H7 0.840 no . .
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 . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 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
O1 Tb1 O2 93.64(12) yes . . .
O1 Tb1 O3 94.82(12) yes . . .
O1 Tb1 N1 73.94(11) yes . . .
O1 Tb1 N2 125.51(12) yes . . .
O1 Tb1 N3 161.62(11) yes . . .
O1 Tb1 N4 95.45(11) yes . . .
O2 Tb1 O3 86.93(12) yes . . .
O2 Tb1 N1 123.38(12) yes . . .
O2 Tb1 N2 75.83(11) yes . . .
O2 Tb1 N3 100.99(11) yes . . .
O2 Tb1 N4 167.78(12) yes . . .
O3 Tb1 N1 147.61(11) yes . . .
O3 Tb1 N2 136.41(11) yes . . .
O3 Tb1 N3 75.09(11) yes . . .
O3 Tb1 N4 84.19(11) yes . . .
N1 Tb1 N2 69.09(11) yes . . .
N1 Tb1 N3 106.30(11) yes . . .
N1 Tb1 N4 67.27(11) yes . . .
N2 Tb1 N3 69.57(11) yes . . .
N2 Tb1 N4 105.16(11) yes . . .
N3 Tb1 N4 68.61(10) yes . . .
Tb1 O1 C11 145.5(3) yes . . .
Tb1 O2 C20 116.9(3) yes . . .
Tb1 O3 C29 140.1(3) yes . . .
Tb1 N1 C1 109.4(2) yes . . .
Tb1 N1 C8 111.5(2) yes . . .
Tb1 N1 C9 108.8(3) yes . . .
C1 N1 C8 109.1(3) yes . . .
C1 N1 C9 108.7(3) yes . . .
C8 N1 C9 109.4(3) yes . . .
Tb1 N2 C2 109.4(2) yes . . .
Tb1 N2 C3 109.7(2) yes . . .
Tb1 N2 C18 112.2(2) yes . . .
C2 N2 C3 109.7(3) yes . . .
C2 N2 C18 107.8(3) yes . . .
C3 N2 C18 108.0(3) yes . . .
Tb1 N3 C4 108.3(2) yes . . .
Tb1 N3 C5 110.8(2) yes . . .
Tb1 N3 C27 111.0(2) yes . . .
C4 N3 C5 109.1(3) yes . . .
C4 N3 C27 106.2(3) yes . . .
C5 N3 C27 111.3(3) yes . . .
Tb1 N4 C6 109.9(2) yes . . .
Tb1 N4 C7 111.9(2) yes . . .
Tb1 N4 C36 103.6(2) yes . . .
C6 N4 C7 109.4(3) yes . . .
C6 N4 C36 110.6(3) yes . . .
C7 N4 C36 111.4(3) yes . . .
N1 C1 C2 113.0(4) yes . . .
N2 C2 C1 112.1(3) yes . . .
N2 C3 C4 112.2(4) yes . . .
N3 C4 C3 113.0(3) yes . . .
N3 C5 C6 113.9(3) yes . . .
N4 C6 C5 112.6(3) yes . . .
N4 C7 C8 112.0(4) yes . . .
N1 C8 C7 111.5(3) yes . . .
N1 C9 C10 115.8(4) yes . . .
C9 C10 C11 119.1(4) yes . . .
C9 C10 C15 120.8(4) yes . . .
C11 C10 C15 120.1(4) yes . . .
O1 C11 C10 120.1(4) yes . . .
O1 C11 C12 120.9(4) yes . . .
C10 C11 C12 119.0(4) yes . . .
C11 C12 C13 119.1(4) yes . . .
C11 C12 C16 118.7(4) yes . . .
C13 C12 C16 122.2(4) yes . . .
C12 C13 C14 122.7(4) yes . . .
C13 C14 C15 117.7(4) yes . . .
C13 C14 C17 121.4(4) yes . . .
C15 C14 C17 120.9(5) yes . . .
C10 C15 C14 121.4(4) yes . . .
N2 C18 C19 112.8(3) yes . . .
C18 C19 C20 117.8(4) yes . . .
C18 C19 C24 121.7(4) yes . . .
C20 C19 C24 120.5(4) yes . . .
O2 C20 C19 119.7(4) yes . . .
O2 C20 C21 121.6(4) yes . . .
C19 C20 C21 118.7(4) yes . . .
C20 C21 C22 119.0(4) yes . . .
C20 C21 C25 118.7(5) yes . . .
C22 C21 C25 122.3(5) yes . . .
C21 C22 C23 123.3(5) yes . . .
C22 C23 C24 116.8(5) yes . . .
C22 C23 C26 122.9(5) yes . . .
C24 C23 C26 120.3(5) yes . . .
C19 C24 C23 121.6(4) yes . . .
N3 C27 C28 116.5(3) yes . . .
C27 C28 C29 118.5(4) yes . . .
C27 C28 C33 121.4(4) yes . . .
C29 C28 C33 120.0(4) yes . . .
O3 C29 C28 120.1(4) yes . . .
O3 C29 C30 120.8(4) yes . . .
C28 C29 C30 119.1(4) yes . . .
C29 C30 C31 119.1(4) yes . . .
C29 C30 C34 119.4(4) yes . . .
C31 C30 C34 121.5(4) yes . . .
C30 C31 C32 122.6(4) yes . . .
C31 C32 C33 116.8(4) yes . . .
C31 C32 C35 121.5(4) yes . . .
C33 C32 C35 121.7(4) yes . . .
C28 C33 C32 122.2(4) yes . . .
N4 C36 C37 115.3(3) yes . . .
C36 C37 C38 121.4(4) yes . . .
C36 C37 C42 119.9(4) yes . . .
C38 C37 C42 118.6(4) yes . . .
O4 C38 C37 117.4(4) yes . . .
O4 C38 C39 121.9(4) yes . . .
C37 C38 C39 120.7(4) yes . . .
C38 C39 C40 117.8(4) yes . . .
C38 C39 C43 121.4(4) yes . . .
C40 C39 C43 120.7(4) yes . . .
C39 C40 C41 122.7(4) yes . . .
C40 C41 C42 117.9(4) yes . . .
C40 C41 C44 122.7(4) yes . . .
C42 C41 C44 119.4(4) yes . . .
C37 C42 C41 122.1(4) yes . . .
C38 O4 H4 109.480 no . . .
C45 O5 H5 109.471 no . . .
C46 O6 H6 109.471 no . . .
C47 O7 H7 109.471 no . . .
N1 C1 H1A 108.987 no . . .
N1 C1 H1B 108.990 no . . .
C2 C1 H1A 108.992 no . . .
C2 C1 H1B 108.987 no . . .
H1A C1 H1B 107.777 no . . .
N2 C2 H2A 109.185 no . . .
N2 C2 H2B 109.183 no . . .
C1 C2 H2A 109.180 no . . .
C1 C2 H2B 109.190 no . . .
H2A C2 H2B 107.894 no . . .
N2 C3 H3A 109.158 no . . .
N2 C3 H3B 109.150 no . . .
C4 C3 H3A 109.169 no . . .
C4 C3 H3B 109.163 no . . .
H3A C3 H3B 107.882 no . . .
N3 C4 H4A 108.983 no . . .
N3 C4 H4B 108.986 no . . .
C3 C4 H4A 108.983 no . . .
C3 C4 H4B 108.985 no . . .
H4A C4 H4B 107.784 no . . .
N3 C5 H5A 108.773 no . . .
N3 C5 H5B 108.769 no . . .
C6 C5 H5A 108.787 no . . .
C6 C5 H5B 108.785 no . . .
H5A C5 H5B 107.660 no . . .
N4 C6 H6A 109.069 no . . .
N4 C6 H6B 109.071 no . . .
C5 C6 H6A 109.075 no . . .
C5 C6 H6B 109.076 no . . .
H6A C6 H6B 107.812 no . . .
N4 C7 H7A 109.209 no . . .
N4 C7 H7B 109.217 no . . .
C8 C7 H7A 109.218 no . . .
C8 C7 H7B 109.216 no . . .
H7A C7 H7B 107.897 no . . .
N1 C8 H8A 109.330 no . . .
N1 C8 H8B 109.328 no . . .
C7 C8 H8A 109.316 no . . .
C7 C8 H8B 109.328 no . . .
H8A C8 H8B 107.962 no . . .
N1 C9 H9A 108.342 no . . .
N1 C9 H9B 108.334 no . . .
C10 C9 H9A 108.334 no . . .
C10 C9 H9B 108.329 no . . .
H9A C9 H9B 107.425 no . . .
C12 C13 H13 118.647 no . . .
C14 C13 H13 118.644 no . . .
C10 C15 H15 119.298 no . . .
C14 C15 H15 119.317 no . . .
C12 C16 H16A 109.476 no . . .
C12 C16 H16B 109.475 no . . .
C12 C16 H16C 109.470 no . . .
H16A C16 H16B 109.469 no . . .
H16A C16 H16C 109.463 no . . .
H16B C16 H16C 109.476 no . . .
C14 C17 H17A 109.469 no . . .
C14 C17 H17B 109.478 no . . .
C14 C17 H17C 109.476 no . . .
H17A C17 H17B 109.469 no . . .
H17A C17 H17C 109.467 no . . .
H17B C17 H17C 109.468 no . . .
N2 C18 H18A 109.025 no . . .
N2 C18 H18B 109.036 no . . .
C19 C18 H18A 109.028 no . . .
C19 C18 H18B 109.039 no . . .
H18A C18 H18B 107.799 no . . .
C21 C22 H22 118.317 no . . .
C23 C22 H22 118.335 no . . .
C19 C24 H24 119.209 no . . .
C23 C24 H24 119.201 no . . .
C21 C25 H25A 109.469 no . . .
C21 C25 H25B 109.464 no . . .
C21 C25 H25C 109.465 no . . .
H25A C25 H25B 109.479 no . . .
H25A C25 H25C 109.485 no . . .
H25B C25 H25C 109.465 no . . .
C23 C26 H26A 109.460 no . . .
C23 C26 H26B 109.471 no . . .
C23 C26 H26C 109.465 no . . .
H26A C26 H26B 109.480 no . . .
H26A C26 H26C 109.471 no . . .
H26B C26 H26C 109.481 no . . .
N3 C27 H27A 108.151 no . . .
N3 C27 H27B 108.157 no . . .
C28 C27 H27A 108.156 no . . .
C28 C27 H27B 108.159 no . . .
H27A C27 H27B 107.333 no . . .
C30 C31 H31 118.679 no . . .
C32 C31 H31 118.690 no . . .
C28 C33 H33 118.908 no . . .
C32 C33 H33 118.906 no . . .
C30 C34 H34A 109.474 no . . .
C30 C34 H34B 109.466 no . . .
C30 C34 H34C 109.479 no . . .
H34A C34 H34B 109.474 no . . .
H34A C34 H34C 109.470 no . . .
H34B C34 H34C 109.465 no . . .
C32 C35 H35A 109.480 no . . .
C32 C35 H35B 109.470 no . . .
C32 C35 H35C 109.471 no . . .
H35A C35 H35B 109.479 no . . .
H35A C35 H35C 109.465 no . . .
H35B C35 H35C 109.463 no . . .
N4 C36 H36A 108.453 no . . .
N4 C36 H36B 108.453 no . . .
C37 C36 H36A 108.452 no . . .
C37 C36 H36B 108.457 no . . .
H36A C36 H36B 107.481 no . . .
C39 C40 H40 118.619 no . . .
C41 C40 H40 118.635 no . . .
C37 C42 H42 118.961 no . . .
C41 C42 H42 118.953 no . . .
C39 C43 H43A 109.466 no . . .
C39 C43 H43B 109.479 no . . .
C39 C43 H43C 109.472 no . . .
H43A C43 H43B 109.464 no . . .
H43A C43 H43C 109.471 no . . .
H43B C43 H43C 109.475 no . . .
C41 C44 H44A 109.475 no . . .
C41 C44 H44B 109.466 no . . .
C41 C44 H44C 109.471 no . . .
H44A C44 H44B 109.469 no . . .
H44A C44 H44C 109.480 no . . .
H44B C44 H44C 109.466 no . . .
O5 C45 H45A 109.473 no . . .
O5 C45 H45B 109.480 no . . .
O5 C45 H45C 109.473 no . . .
H45A C45 H45B 109.475 no . . .
H45A C45 H45C 109.462 no . . .
H45B C45 H45C 109.466 no . . .
O6 C46 H46A 109.474 no . . .
O6 C46 H46B 109.466 no . . .
O6 C46 H46C 109.469 no . . .
H46A C46 H46B 109.468 no . . .
H46A C46 H46C 109.479 no . . .
H46B C46 H46C 109.472 no . . .
O7 C47 H47A 109.470 no . . .
O7 C47 H47B 109.474 no . . .
O7 C47 H47C 109.461 no . . .
H47A C47 H47B 109.474 no . . .
H47A C47 H47C 109.468 no . . .
H47B C47 H47C 109.481 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 C8 3.567(6) no . .
O1 C9 2.808(6) no . .
O1 C16 2.820(6) no . .
O1 C20 3.590(5) no . .
O1 C25 3.551(6) no . .
O1 C36 3.476(5) no . .
O2 C18 2.772(5) no . .
O2 C25 2.842(7) no . .
O3 C6 3.513(5) no . .
O3 C27 2.800(5) no . .
O3 C34 2.832(6) no . .
O3 C36 3.360(5) no . .
O4 N4 3.497(4) no . .
O4 C7 3.067(5) no . .
O4 C8 3.280(5) no . .
O4 C36 2.822(5) no . .
O4 C43 2.911(6) no . .
N1 C11 3.103(6) no . .
N2 C20 3.084(6) no . .
N2 C24 3.527(6) no . .
N3 C29 3.136(5) no . .
N4 C29 3.565(6) no . .
N4 C38 3.405(5) no . .
N4 C42 3.403(5) no . .
C1 C3 3.073(6) no . .
C1 C7 3.067(6) no . .
C2 C9 3.088(6) no . .
C2 C19 2.957(6) no . .
C2 C24 3.512(7) no . .
C3 C5 3.084(6) no . .
C4 C18 3.105(6) no . .
C5 C7 3.126(6) no . .
C5 C28 3.029(6) no . .
C6 C27 3.218(6) no . .
C6 C28 3.092(6) no . .
C6 C29 3.325(6) no . .
C6 C37 2.899(6) no . .
C6 C42 3.203(6) no . .
C7 C37 3.151(6) no . .
C7 C38 3.418(6) no . .
C8 C10 2.913(6) no . .
C8 C11 3.483(6) no . .
C8 C36 3.084(6) no . .
C10 C13 2.763(6) no . .
C11 C14 2.816(6) no . .
C12 C15 2.785(7) no . .
C19 C22 2.754(7) no . .
C20 C23 2.833(7) no . .
C21 C24 2.792(7) no . .
C28 C31 2.767(6) no . .
C29 C32 2.831(6) no . .
C29 C36 3.554(6) no . .
C30 C33 2.785(6) no . .
C37 C40 2.775(6) no . .
C38 C41 2.802(6) no . .
C39 C42 2.790(6) no . .
O2 O5 2.736(6) no . 1_455
O2 C45 3.529(6) no . 1_455
O3 C45 3.155(6) no . 1_455
O4 O6 2.655(5) no . .
O4 C46 3.388(7) no . .
O5 O2 2.736(6) no . 1_655
O5 O6 2.675(6) no . 4_564
O5 C20 3.587(7) no . 1_655
O5 C46 3.518(8) no . 4_564
O6 O4 2.655(5) no . .
O6 O5 2.675(6) no . 4_565
O6 C3 3.292(6) no . 4_565
O6 C38 3.548(6) no . .
O6 C43 3.298(6) no . .
O6 C45 3.422(7) no . 4_565
O7 C9 3.352(9) no . .
O7 C22 3.318(9) no . .
O7 C23 3.199(10) no . .
O7 C26 3.549(11) no . .
O7 C46 3.290(10) no . 3_666
C2 C40 3.568(6) no . 4_564
C3 O6 3.292(6) no . 4_564
C3 C38 3.595(6) no . 4_564
C4 C13 3.577(6) no . 4_564
C9 O7 3.352(9) no . .
C13 C4 3.577(6) no . 4_565
C20 O5 3.587(7) no . 1_455
C20 C43 3.503(6) no . 4_464
C22 O7 3.318(9) no . .
C23 O7 3.199(10) no . .
C26 O7 3.549(11) no . .
C29 C45 3.400(7) no . 1_455
C30 C35 3.533(7) no . 3_576
C31 C32 3.505(7) no . 3_576
C31 C35 3.492(7) no . 3_576
C32 C31 3.505(7) no . 3_576
C35 C30 3.533(7) no . 3_576
C35 C31 3.492(7) no . 3_576
C38 O6 3.548(6) no . .
C38 C3 3.595(6) no . 4_565
C40 C2 3.568(6) no . 4_565
C43 O6 3.298(6) no . .
C43 C20 3.503(6) no . 4_665
C45 O2 3.529(6) no . 1_655
C45 O3 3.155(6) no . 1_655
C45 O6 3.422(7) no . 4_564
C45 C29 3.400(7) no . 1_655
C46 O4 3.388(7) no . .
C46 O5 3.518(8) no . 4_565
C46 O7 3.290(10) no . 3_666
Tb1 H9B 3.3789 no . .
Tb1 H27A 3.4862 no . .
Tb1 H36A 3.4781 no . .
Tb1 H36B 3.1797 no . .
O1 H8B 3.2431 no . .
O1 H9B 2.8250 no . .
O1 H16A 2.3441 no . .
O1 H16B 3.4839 no . .
O1 H16C 3.4721 no . .
O1 H25A 3.1085 no . .
O1 H25C 3.3474 no . .
O1 H36A 3.0450 no . .
O1 H36B 3.2803 no . .
O2 H4B 3.5873 no . .
O2 H18A 2.6388 no . .
O2 H25A 2.3683 no . .
O2 H25B 3.4833 no . .
O2 H25C 3.5164 no . .
O2 H27A 3.5438 no . .
O3 H6B 3.1162 no . .
O3 H27A 2.7839 no . .
O3 H34A 2.3678 no . .
O3 H34B 3.4632 no . .
O3 H34C 3.5168 no . .
O3 H36B 2.6306 no . .
O4 H7A 2.3676 no . .
O4 H8A 3.4999 no . .
O4 H8B 2.7610 no . .
O4 H36A 2.4733 no . .
O4 H43A 2.4528 no . .
O4 H43B 3.5894 no . .
O4 H43C 3.5456 no . .
N1 H2A 3.3355 no . .
N1 H2B 2.6947 no . .
N1 H3B 3.5113 no . .
N1 H7A 3.3268 no . .
N1 H7B 2.6883 no . .
N1 H36A 3.4266 no . .
N2 H1A 3.3297 no . .
N2 H1B 2.6810 no . .
N2 H4A 3.3315 no . .
N2 H4B 2.6807 no . .
N2 H5B 3.5452 no . .
N2 H9B 3.5108 no . .
N3 H3A 3.3480 no . .
N3 H3B 2.7010 no . .
N3 H6A 3.3399 no . .
N3 H6B 2.7324 no . .
N3 H7B 3.5819 no . .
N3 H18A 3.5965 no . .
N4 H1B 3.4757 no . .
N4 H5A 3.3319 no . .
N4 H5B 2.7131 no . .
N4 H8A 3.3221 no . .
N4 H8B 2.6904 no . .
N4 H42 3.4261 no . .
C1 H3B 2.6571 no . .
C1 H7B 2.7665 no . .
C1 H8A 2.5064 no . .
C1 H8B 3.2625 no . .
C1 H9A 2.5199 no . .
C1 H9B 2.6532 no . .
C2 H3A 2.7474 no . .
C2 H3B 2.5003 no . .
C2 H9A 3.3255 no . .
C2 H9B 2.7941 no . .
C2 H18A 3.2703 no . .
C2 H18B 2.5567 no . .
C2 H24 3.5036 no . .
C3 H1B 2.7538 no . .
C3 H2A 2.5275 no . .
C3 H2B 3.2743 no . .
C3 H5B 2.6497 no . .
C3 H18A 2.5543 no . .
C3 H18B 2.6312 no . .
C4 H5A 2.7520 no . .
C4 H5B 2.4477 no . .
C4 H18A 2.7404 no . .
C4 H18B 3.5310 no . .
C4 H27A 2.5498 no . .
C4 H27B 2.5314 no . .
C5 H3B 2.7775 no . .
C5 H4A 2.5067 no . .
C5 H4B 3.2555 no . .
C5 H7B 2.7362 no . .
C5 H27A 3.2885 no . .
C5 H27B 2.6485 no . .
C6 H7A 2.7206 no . .
C6 H7B 2.4903 no . .
C6 H36A 3.2927 no . .
C6 H36B 2.7449 no . .
C6 H42 3.0648 no . .
C7 H1B 2.6533 no . .
C7 H5B 2.8504 no . .
C7 H6A 2.4748 no . .
C7 H6B 3.2444 no . .
C7 H36A 2.5733 no . .
C7 H36B 3.2926 no . .
C8 H1A 2.7213 no . .
C8 H1B 2.4884 no . .
C8 H9A 2.6958 no . .
C8 H9B 3.2878 no . .
C8 H36A 2.6868 no . .
C9 H1A 2.4952 no . .
C9 H1B 3.2619 no . .
C9 H2B 2.7787 no . .
C9 H8A 2.7428 no . .
C9 H8B 2.5177 no . .
C9 H15 2.6605 no . .
C10 H8A 3.3382 no . .
C10 H8B 2.4311 no . .
C10 H36A 3.5535 no . .
C11 H8B 2.8987 no . .
C11 H9A 3.3069 no . .
C11 H9B 2.7579 no . .
C11 H13 3.2581 no . .
C11 H15 3.2715 no . .
C11 H16A 2.5272 no . .
C11 H16B 3.1341 no . .
C11 H16C 3.1328 no . .
C11 H36A 3.0890 no . .
C12 H36A 3.5322 no . .
C13 H15 3.2449 no . .
C13 H16A 3.3074 no . .
C13 H16B 2.7767 no . .
C13 H16C 2.7768 no . .
C13 H17A 3.3175 no . .
C13 H17B 2.7772 no . .
C13 H17C 2.7773 no . .
C15 H8B 3.0220 no . .
C15 H9A 2.5358 no . .
C15 H9B 3.0985 no . .
C15 H13 3.2413 no . .
C15 H17A 2.5645 no . .
C15 H17B 3.1367 no . .
C15 H17C 3.1538 no . .
C16 H13 2.6703 no . .
C16 H34A 3.4665 no . .
C17 H13 2.6711 no . .
C17 H15 2.6746 no . .
C18 H2A 2.6846 no . .
C18 H2B 2.4986 no . .
C18 H3A 2.4711 no . .
C18 H3B 3.2547 no . .
C18 H4B 2.7970 no . .
C18 H24 2.6648 no . .
C19 H2A 3.4190 no . .
C19 H2B 2.5120 no . .
C20 H2B 3.2973 no . .
C20 H9B 3.5927 no . .
C20 H18A 2.6775 no . .
C20 H18B 3.2916 no . .
C20 H22 3.2538 no . .
C20 H24 3.2816 no . .
C20 H25A 2.5343 no . .
C20 H25B 3.1345 no . .
C20 H25C 3.1401 no . .
C22 H24 3.2454 no . .
C22 H25A 3.3184 no . .
C22 H25B 2.7888 no . .
C22 H25C 2.7888 no . .
C22 H26A 2.6116 no . .
C22 H26B 3.1764 no . .
C22 H26C 3.1745 no . .
C24 H2B 2.8178 no . .
C24 H18A 3.1535 no . .
C24 H18B 2.5508 no . .
C24 H22 3.2392 no . .
C24 H26A 3.3157 no . .
C24 H26B 2.7669 no . .
C24 H26C 2.7669 no . .
C25 H22 2.6765 no . .
C26 H22 2.7087 no . .
C26 H24 2.6650 no . .
C27 H4A 2.6871 no . .
C27 H4B 2.4445 no . .
C27 H5A 2.4912 no . .
C27 H5B 3.2607 no . .
C27 H6B 2.9678 no . .
C27 H33 2.6707 no . .
C28 H5A 3.0331 no . .
C28 H6B 2.4094 no . .
C29 H6B 2.6129 no . .
C29 H27A 2.7345 no . .
C29 H27B 3.3060 no . .
C29 H31 3.2632 no . .
C29 H33 3.2704 no . .
C29 H34A 2.5429 no . .
C29 H34B 3.1361 no . .
C29 H34C 3.1450 no . .
C29 H36B 2.7715 no . .
C29 H42 3.3323 no . .
C30 H6B 3.2482 no . .
C30 H36B 2.9129 no . .
C30 H42 2.8973 no . .
C31 H6B 3.5518 no . .
C31 H33 3.2452 no . .
C31 H34A 3.3160 no . .
C31 H34B 2.7774 no . .
C31 H34C 2.7776 no . .
C31 H35A 2.5812 no . .
C31 H35B 3.1612 no . .
C31 H35C 3.1589 no . .
C31 H42 2.7958 no . .
C31 H44A 3.3048 no . .
C32 H6B 3.3845 no . .
C32 H42 3.1904 no . .
C32 H44A 3.3600 no . .
C33 H5A 3.3727 no . .
C33 H6B 2.8404 no . .
C33 H27A 3.1280 no . .
C33 H27B 2.5516 no . .
C33 H31 3.2421 no . .
C33 H35A 3.3193 no . .
C33 H35B 2.7808 no . .
C33 H35C 2.7808 no . .
C34 H16A 3.5414 no . .
C34 H31 2.6710 no . .
C34 H36B 3.0221 no . .
C34 H42 3.5375 no . .
C35 H31 2.6874 no . .
C35 H33 2.6814 no . .
C35 H44A 3.1860 no . .
C36 H4 3.5168 no . .
C36 H6A 2.8165 no . .
C36 H6B 2.4828 no . .
C36 H7A 2.5750 no . .
C36 H7B 3.3055 no . .
C36 H8B 2.7748 no . .
C36 H42 2.6472 no . .
C37 H4 2.9848 no . .
C37 H6A 2.7881 no . .
C37 H6B 2.8021 no . .
C37 H7A 2.7654 no . .
C38 H6A 3.5171 no . .
C38 H7A 2.6984 no . .
C38 H36A 2.6344 no . .
C38 H36B 3.2807 no . .
C38 H40 3.2561 no . .
C38 H42 3.2594 no . .
C38 H43A 2.5711 no . .
C38 H43B 3.1651 no . .
C38 H43C 3.1392 no . .
C39 H4 2.5245 no . .
C40 H42 3.2335 no . .
C40 H43A 3.3067 no . .
C40 H43B 2.7587 no . .
C40 H43C 2.7587 no . .
C40 H44A 3.3260 no . .
C40 H44B 2.7982 no . .
C40 H44C 2.7982 no . .
C42 H6A 3.0597 no . .
C42 H6B 2.7236 no . .
C42 H36A 3.2456 no . .
C42 H36B 2.5859 no . .
C42 H40 3.2316 no . .
C42 H44A 2.5370 no . .
C42 H44B 3.1241 no . .
C42 H44C 3.1327 no . .
C43 H4 2.6488 no . .
C43 H40 2.6534 no . .
C44 H40 2.6943 no . .
C44 H42 2.6362 no . .
H1A H2A 2.3287 no . .
H1A H2B 2.3674 no . .
H1A H3B 3.4337 no . .
H1A H7B 3.3308 no . .
H1A H8A 2.4561 no . .
H1A H8B 3.5040 no . .
H1A H9A 2.1931 no . .
H1A H9B 2.7999 no . .
H1B H2A 2.3652 no . .
H1B H2B 2.8578 no . .
H1B H3A 3.3292 no . .
H1B H3B 2.0650 no . .
H1B H5B 3.0005 no . .
H1B H7A 3.4466 no . .
H1B H7B 2.0769 no . .
H1B H8A 2.5269 no . .
H1B H8B 3.4511 no . .
H1B H9A 3.3598 no . .
H1B H9B 3.5894 no . .
H2A H3A 2.4939 no . .
H2A H3B 2.5518 no . .
H2A H18A 3.5317 no . .
H2A H18B 2.4512 no . .
H2A H24 3.4872 no . .
H2B H3A 3.5356 no . .
H2B H3B 3.4619 no . .
H2B H9A 3.0128 no . .
H2B H9B 2.2178 no . .
H2B H18A 3.4488 no . .
H2B H18B 2.6673 no . .
H2B H24 2.8939 no . .
H3A H4A 2.3251 no . .
H3A H4B 2.3653 no . .
H3A H5B 3.4124 no . .
H3A H18A 2.6023 no . .
H3A H18B 2.3106 no . .
H3B H4A 2.3672 no . .
H3B H4B 2.8564 no . .
H3B H5A 3.3909 no . .
H3B H5B 2.0771 no . .
H3B H7B 2.9410 no . .
H3B H18A 3.5108 no . .
H3B H18B 3.4181 no . .
H4A H5A 2.5022 no . .
H4A H5B 2.4705 no . .
H4A H18A 3.5187 no . .
H4A H27A 2.9983 no . .
H4A H27B 2.4485 no . .
H4B H5A 3.5240 no . .
H4B H5B 3.4120 no . .
H4B H18A 2.1538 no . .
H4B H18B 3.2604 no . .
H4B H27A 2.2101 no . .
H4B H27B 2.6064 no . .
H4 H7A 3.1598 no . .
H4 H8B 3.2687 no . .
H4 H36A 3.0599 no . .
H4 H43A 2.0482 no . .
H4 H43B 3.4372 no . .
H4 H43C 3.1316 no . .
H5A H6A 2.3462 no . .
H5A H6B 2.3505 no . .
H5A H7B 3.5187 no . .
H5A H27A 3.4182 no . .
H5A H27B 2.3253 no . .
H5A H33 3.2077 no . .
H5B H6A 2.3477 no . .
H5B H6B 2.8591 no . .
H5B H7A 3.4304 no . .
H5B H7B 2.1855 no . .
H5B H27B 3.3991 no . .
H5 H45A 2.2401 no . .
H5 H45B 2.1509 no . .
H5 H45C 2.6440 no . .
H6A H7A 2.4387 no . .
H6A H7B 2.4865 no . .
H6A H36B 3.3036 no . .
H6A H42 3.1503 no . .
H6B H7A 3.4749 no . .
H6B H7B 3.4513 no . .
H6B H27B 3.4051 no . .
H6B H33 3.3039 no . .
H6B H36A 3.4401 no . .
H6B H36B 2.4514 no . .
H6B H42 2.3365 no . .
H6 H46A 2.1671 no . .
H6 H46B 2.6503 no . .
H6 H46C 2.2344 no . .
H7A H8A 2.3451 no . .
H7A H8B 2.3552 no . .
H7A H36A 2.6818 no . .
H7A H36B 3.5221 no . .
H7B H8A 2.3538 no . .
H7B H8B 2.8580 no . .
H7B H36A 3.5247 no . .
H7 H47A 2.5313 no . .
H7 H47B 2.1451 no . .
H7 H47C 2.6542 no . .
H8A H9A 2.6285 no . .
H8A H36A 3.5136 no . .
H8B H9A 2.8485 no . .
H8B H9B 3.4251 no . .
H8B H15 3.2871 no . .
H8B H36A 2.1048 no . .
H8B H36B 3.5088 no . .
H9A H15 2.3151 no . .
H9B H15 3.2891 no . .
H13 H16A 3.5967 no . .
H13 H16B 2.7158 no . .
H13 H16C 2.7278 no . .
H13 H17A 3.6000 no . .
H13 H17B 2.7282 no . .
H13 H17C 2.7074 no . .
H15 H17A 2.3504 no . .
H15 H17B 3.3242 no . .
H15 H17C 3.3469 no . .
H16A H25A 3.3684 no . .
H16A H25C 3.5640 no . .
H16A H34A 2.6771 no . .
H16C H34A 3.4059 no . .
H18A H24 3.3705 no . .
H18B H24 2.3418 no . .
H22 H25B 2.7254 no . .
H22 H25C 2.7320 no . .
H22 H26A 2.4019 no . .
H22 H26B 3.3746 no . .
H22 H26C 3.3604 no . .
H24 H26A 3.5964 no . .
H24 H26B 2.7166 no . .
H24 H26C 2.6969 no . .
H27A H33 3.3164 no . .
H27B H33 2.3294 no . .
H31 H34A 3.5994 no . .
H31 H34B 2.7168 no . .
H31 H34C 2.7199 no . .
H31 H35A 2.3666 no . .
H31 H35B 3.3598 no . .
H31 H35C 3.3356 no . .
H31 H42 3.0679 no . .
H31 H44A 3.0849 no . .
H33 H35B 2.7448 no . .
H33 H35C 2.7135 no . .
H34A H36B 2.8516 no . .
H34B H36B 2.8340 no . .
H34B H42 3.1353 no . .
H35A H44A 2.8719 no . .
H35B H44A 2.9362 no . .
H36A H42 3.4909 no . .
H36B H42 2.3971 no . .
H40 H43A 3.5852 no . .
H40 H43B 2.6819 no . .
H40 H43C 2.7093 no . .
H40 H44B 2.7621 no . .
H40 H44C 2.7341 no . .
H42 H44A 2.3000 no . .
H42 H44B 3.2985 no . .
H42 H44C 3.2994 no . .
O2 H5 1.8998 no . 1_455
O2 H43C 3.4783 no . 4_464
O2 H45B 3.5092 no . 1_455
O3 H5 3.1936 no . 1_455
O3 H45A 2.8229 no . 1_455
O3 H45B 2.7330 no . 1_455
O4 H3A 2.8065 no . 4_565
O4 H3B 3.5654 no . 4_565
O4 H6 3.2304 no . .
O4 H46B 3.1508 no . .
O5 H1B 3.4309 no . .
O5 H3B 3.5913 no . .
O5 H5B 3.2432 no . .
O5 H6 1.8789 no . 4_564
O5 H7B 2.9869 no . .
O5 H25A 3.2468 no . 1_655
O5 H27A 3.4659 no . 1_655
O5 H43A 3.2125 no . 4_564
O5 H43C 3.1283 no . 4_564
O5 H46C 3.4919 no . 4_564
O6 H3A 3.1623 no . 4_565
O6 H3B 2.6994 no . 4_565
O6 H4A 3.1298 no . 4_565
O6 H4 1.8369 no . .
O6 H5B 3.0798 no . 4_565
O6 H5 3.3175 no . 4_565
O6 H43A 2.5177 no . .
O6 H43C 3.3819 no . .
O6 H45C 3.2030 no . 4_565
O7 H2B 3.4528 no . .
O7 H9A 3.3414 no . .
O7 H9B 2.5895 no . .
O7 H15 3.3919 no . 3_666
O7 H17A 2.9848 no . 3_666
O7 H22 3.4994 no . .
O7 H26C 3.1527 no . .
O7 H46A 2.9140 no . 3_666
O7 H46B 3.0531 no . 3_666
O7 H46C 3.3685 no . 3_666
N1 H25B 3.5208 no . 1_655
C1 H17A 3.5345 no . 3_666
C1 H25B 2.9081 no . 1_655
C1 H43C 3.4140 no . 4_564
C3 H4 3.2182 no . 4_564
C4 H13 3.2391 no . 4_564
C4 H16C 3.3905 no . 4_564
C5 H44C 3.2480 no . 3_676
C5 H45C 3.0492 no . .
C6 H35B 3.3732 no . 3_676
C6 H45C 3.3012 no . .
C7 H45B 3.3703 no . .
C8 H25B 3.1421 no . 1_655
C9 H7 3.0064 no . .
C9 H17A 3.2639 no . 3_666
C9 H47A 3.5413 no . .
C10 H47A 3.2049 no . .
C11 H47A 3.4318 no . .
C12 H4B 3.3775 no . 4_565
C12 H47C 3.3399 no . 3_566
C13 H4A 3.0691 no . 4_565
C13 H4B 3.1301 no . 4_565
C13 H22 3.2641 no . 3_566
C13 H26A 3.1550 no . 3_566
C13 H27B 3.4709 no . 4_565
C14 H4A 3.4346 no . 4_565
C14 H22 3.3209 no . 3_566
C14 H46B 3.4061 no . .
C15 H7 3.3367 no . 3_666
C15 H9A 3.5022 no . 3_666
C15 H15 3.4687 no . 3_666
C15 H46B 3.4742 no . .
C15 H47A 3.5277 no . .
C15 H47B 3.4527 no . .
C16 H4B 3.2560 no . 4_565
C16 H18A 3.4811 no . 4_565
C16 H46A 3.3130 no . 1_455
C16 H47C 3.3131 no . 3_566
C17 H1A 3.2875 no . 3_666
C17 H7 3.0498 no . 3_666
C17 H9A 3.3627 no . 3_666
C17 H22 3.2383 no . 3_566
C17 H40 3.4013 no . 2_646
C17 H44B 3.0236 no . 2_646
C17 H46B 3.3916 no . .
C18 H16C 3.4441 no . 4_564
C18 H34B 3.0459 no . 4_564
C19 H34B 3.1461 no . 4_564
C19 H43B 2.9945 no . 4_464
C19 H43C 3.5714 no . 4_464
C20 H5 2.8224 no . 1_455
C20 H43B 3.1711 no . 4_464
C20 H43C 3.0537 no . 4_464
C21 H5 3.4356 no . 1_455
C21 H43B 3.4404 no . 4_464
C21 H43C 2.9893 no . 4_464
C22 H17C 3.1423 no . 3_566
C22 H43B 3.4621 no . 4_464
C22 H43C 3.3809 no . 4_464
C22 H47A 3.4911 no . .
C23 H43B 3.2938 no . 4_464
C24 H31 3.5394 no . 4_564
C24 H34B 2.9296 no . 4_564
C24 H43B 3.0587 no . 4_464
C25 H1A 3.2252 no . 1_455
C25 H1B 3.5922 no . 1_455
C25 H5 3.3474 no . 1_455
C25 H8A 2.8920 no . 1_455
C25 H43C 3.4870 no . 4_464
C25 H47B 3.3213 no . 3_566
C26 H13 3.3137 no . 3_566
C26 H27A 3.5289 no . 2_545
C26 H27B 3.4872 no . 2_545
C26 H31 3.4293 no . 4_564
C26 H46A 3.4359 no . 3_666
C27 H13 3.3040 no . 4_564
C27 H26A 3.3545 no . 2_555
C27 H26B 3.5351 no . 2_555
C27 H44C 3.5068 no . 3_676
C27 H45A 3.0936 no . 1_455
C28 H26B 3.3961 no . 2_555
C28 H44C 3.4350 no . 3_676
C28 H45A 2.9983 no . 1_455
C29 H45A 2.8281 no . 1_455
C29 H45B 3.0758 no . 1_455
C30 H35A 3.4220 no . 3_576
C30 H35C 2.8663 no . 3_576
C30 H45A 3.5911 no . 1_455
C30 H45B 3.4639 no . 1_455
C31 H24 3.5077 no . 4_565
C31 H26B 3.5956 no . 4_565
C31 H35A 3.5041 no . 3_576
C31 H35C 2.9928 no . 3_576
C32 H31 3.3082 no . 3_576
C33 H26B 3.0973 no . 2_555
C33 H44C 2.7733 no . 3_676
C34 H18B 3.4875 no . 4_565
C34 H24 3.3958 no . 4_565
C34 H35C 2.8123 no . 3_576
C34 H43B 2.8713 no . 1_455
C34 H45B 3.4833 no . 1_455
C35 H6A 3.1986 no . 3_676
C35 H31 3.5027 no . 3_576
C35 H34C 3.0375 no . 3_576
C35 H45B 3.5203 no . 3_676
C35 H45C 3.3743 no . 3_676
C36 H3A 3.4786 no . 4_565
C36 H18B 3.5389 no . 4_565
C37 H2A 3.4359 no . 4_565
C37 H3A 3.0654 no . 4_565
C37 H18B 3.1520 no . 4_565
C38 H2A 3.1514 no . 4_565
C38 H3A 2.7590 no . 4_565
C39 H2A 2.7645 no . 4_565
C39 H3A 3.3764 no . 4_565
C39 H34C 3.2200 no . 1_655
C40 H2A 2.6193 no . 4_565
C40 H17C 3.4739 no . 2_656
C40 H33 3.1196 no . 3_676
C40 H35B 3.5675 no . 3_676
C40 H35C 3.4812 no . 3_676
C41 H2A 2.8994 no . 4_565
C41 H33 3.1766 no . 3_676
C41 H35B 3.2533 no . 3_676
C42 H2A 3.2867 no . 4_565
C42 H18B 3.0768 no . 4_565
C42 H24 3.5359 no . 4_565
C42 H35B 3.3679 no . 3_676
C43 H2A 3.4803 no . 4_565
C43 H5 3.5647 no . 4_565
C43 H6 3.1302 no . .
C43 H34B 3.5020 no . 1_655
C43 H34C 3.0468 no . 1_655
C44 H5A 2.9957 no . 3_676
C44 H17B 3.1464 no . 2_656
C44 H24 3.4641 no . 4_565
C44 H33 2.9519 no . 3_676
C45 H5B 3.2082 no . .
C45 H6A 3.3760 no . .
C45 H6 2.7283 no . 4_564
C45 H7B 3.0632 no . .
C45 H27A 3.2202 no . 1_655
C45 H35A 2.9985 no . 3_676
C45 H46C 3.4407 no . 4_564
C46 H4A 3.3038 no . 4_565
C46 H4 2.7336 no . .
C46 H7 3.2615 no . 3_666
C46 H16B 3.2671 no . 1_655
C46 H17B 3.4311 no . .
C46 H26C 3.1256 no . 3_666
C46 H45C 3.4369 no . 4_565
C47 H9B 3.2395 no . .
C47 H16B 3.4927 no . 3_566
C47 H22 3.5599 no . .
C47 H25C 2.9899 no . 3_566
C47 H46A 3.4066 no . 3_666
C47 H47A 3.4641 no . 3_566
H1A C17 3.2875 no . 3_666
H1A C25 3.2252 no . 1_655
H1A H17A 2.8035 no . 3_666
H1A H17C 2.8734 no . 3_666
H1A H25B 2.2541 no . 1_655
H1A H43C 3.1900 no . 4_564
H1B O5 3.4309 no . .
H1B C25 3.5922 no . 1_655
H1B H25B 2.7813 no . 1_655
H1B H43C 2.9138 no . 4_564
H2A C37 3.4359 no . 4_564
H2A C38 3.1514 no . 4_564
H2A C39 2.7645 no . 4_564
H2A C40 2.6193 no . 4_564
H2A C41 2.8994 no . 4_564
H2A C42 3.2867 no . 4_564
H2A C43 3.4803 no . 4_564
H2A H40 2.9761 no . 4_564
H2A H43C 3.1279 no . 4_564
H2A H44B 3.4041 no . 4_564
H2B O7 3.4528 no . .
H2B H7 3.2961 no . .
H2B H17A 3.1179 no . 3_666
H2B H44B 3.4543 no . 4_564
H3A O4 2.8065 no . 4_564
H3A O6 3.1623 no . 4_564
H3A C36 3.4786 no . 4_564
H3A C37 3.0654 no . 4_564
H3A C38 2.7590 no . 4_564
H3A C39 3.3764 no . 4_564
H3A H4 2.5760 no . 4_564
H3A H36A 3.0140 no . 4_564
H3B O4 3.5654 no . 4_564
H3B O5 3.5913 no . .
H3B O6 2.6994 no . 4_564
H3B H4 2.9891 no . 4_564
H3B H6 2.9374 no . 4_564
H3B H43C 3.4116 no . 4_564
H4A O6 3.1298 no . 4_564
H4A C13 3.0691 no . 4_564
H4A C14 3.4346 no . 4_564
H4A C46 3.3038 no . 4_564
H4A H13 2.8634 no . 4_564
H4A H17B 2.9311 no . 4_564
H4A H46B 3.0648 no . 4_564
H4A H46C 3.1713 no . 4_564
H4B C12 3.3775 no . 4_564
H4B C13 3.1301 no . 4_564
H4B C16 3.2560 no . 4_564
H4B H13 2.7469 no . 4_564
H4B H16C 2.4605 no . 4_564
H4 O6 1.8369 no . .
H4 C3 3.2182 no . 4_565
H4 C46 2.7336 no . .
H4 H3A 2.5760 no . 4_565
H4 H3B 2.9891 no . 4_565
H4 H6 2.4071 no . .
H4 H46A 3.1351 no . .
H4 H46B 2.6751 no . .
H4 H46C 3.5408 no . .
H5A C44 2.9957 no . 3_676
H5A H17B 3.3381 no . 4_564
H5A H44A 3.1541 no . 3_676
H5A H44B 3.0572 no . 3_676
H5A H44C 2.3356 no . 3_676
H5A H45C 2.9881 no . .
H5A H46C 3.1060 no . 4_564
H5B O5 3.2432 no . .
H5B O6 3.0798 no . 4_564
H5B C45 3.2082 no . .
H5B H6 3.0940 no . 4_564
H5B H45B 3.5555 no . .
H5B H45C 2.4914 no . .
H5B H46C 3.1897 no . 4_564
H5 O2 1.8998 no . 1_655
H5 O3 3.1936 no . 1_655
H5 O6 3.3175 no . 4_564
H5 C20 2.8224 no . 1_655
H5 C21 3.4356 no . 1_655
H5 C25 3.3474 no . 1_655
H5 C43 3.5647 no . 4_564
H5 H6 2.4979 no . 4_564
H5 H7B 3.3849 no . .
H5 H18A 3.5793 no . 1_655
H5 H25A 2.6898 no . 1_655
H5 H25B 3.5438 no . 1_655
H5 H27A 3.2626 no . 1_655
H5 H43A 3.2739 no . 4_564
H5 H43C 3.0228 no . 4_564
H6A C35 3.1986 no . 3_676
H6A C45 3.3760 no . .
H6A H35A 3.1870 no . 3_676
H6A H35B 2.5325 no . 3_676
H6A H35C 3.4186 no . 3_676
H6A H45B 3.1974 no . .
H6A H45C 2.6930 no . .
H6B H35B 3.3851 no . 3_676
H6B H44C 3.3716 no . 3_676
H6 O4 3.2304 no . .
H6 O5 1.8789 no . 4_565
H6 C43 3.1302 no . .
H6 C45 2.7283 no . 4_565
H6 H3B 2.9374 no . 4_565
H6 H4 2.4071 no . .
H6 H5B 3.0940 no . 4_565
H6 H5 2.4979 no . 4_565
H6 H16B 3.5487 no . 1_655
H6 H43A 2.3725 no . .
H6 H43C 3.0749 no . .
H6 H45A 3.0397 no . 4_565
H6 H45B 3.5777 no . 4_565
H6 H45C 2.6971 no . 4_565
H7A H45B 2.9723 no . .
H7A H45C 3.5424 no . .
H7B O5 2.9869 no . .
H7B C45 3.0632 no . .
H7B H5 3.3849 no . .
H7B H25A 3.5355 no . 1_655
H7B H25B 3.5021 no . 1_655
H7B H45B 2.8353 no . .
H7B H45C 2.8909 no . .
H7 C9 3.0064 no . .
H7 C15 3.3367 no . 3_666
H7 C17 3.0498 no . 3_666
H7 C46 3.2615 no . 3_666
H7 H2B 3.2961 no . .
H7 H9A 2.7748 no . .
H7 H9B 2.4085 no . .
H7 H15 2.6344 no . 3_666
H7 H17A 2.2175 no . 3_666
H7 H17B 3.2289 no . 3_666
H7 H46A 3.1235 no . 3_666
H7 H46B 2.8141 no . 3_666
H7 H46C 3.3191 no . 3_666
H8A C25 2.8920 no . 1_655
H8A H25A 2.8732 no . 1_655
H8A H25B 2.2650 no . 1_655
H8A H25C 3.1131 no . 1_655
H8A H47B 3.3653 no . 3_666
H8B H46B 3.4998 no . .
H9A O7 3.3414 no . .
H9A C15 3.5022 no . 3_666
H9A C17 3.3627 no . 3_666
H9A H7 2.7748 no . .
H9A H15 2.7911 no . 3_666
H9A H17A 2.5466 no . 3_666
H9A H17C 3.5256 no . 3_666
H9A H25B 3.4452 no . 1_655
H9A H47B 3.5325 no . 3_666
H9B O7 2.5895 no . .
H9B C47 3.2395 no . .
H9B H7 2.4085 no . .
H9B H17A 3.1008 no . 3_666
H9B H47A 2.9845 no . .
H9B H47B 3.5166 no . .
H13 C4 3.2391 no . 4_565
H13 C26 3.3137 no . 3_566
H13 C27 3.3040 no . 4_565
H13 H4A 2.8634 no . 4_565
H13 H4B 2.7469 no . 4_565
H13 H22 3.0335 no . 3_566
H13 H26A 2.3351 no . 3_566
H13 H27A 3.0709 no . 4_565
H13 H27B 2.6771 no . 4_565
H15 O7 3.3919 no . 3_666
H15 C15 3.4687 no . 3_666
H15 H7 2.6344 no . 3_666
H15 H9A 2.7911 no . 3_666
H15 H15 2.7184 no . 3_666
H15 H46B 3.4343 no . .
H15 H47B 3.4472 no . .
H15 H47B 3.0167 no . 3_666
H16B C46 3.2671 no . 1_455
H16B C47 3.4927 no . 3_566
H16B H6 3.5487 no . 1_455
H16B H26A 3.5672 no . 3_566
H16B H46A 2.3906 no . 1_455
H16B H47C 2.6183 no . 3_566
H16C C4 3.3905 no . 4_565
H16C C18 3.4441 no . 4_565
H16C H4B 2.4605 no . 4_565
H16C H18A 2.5256 no . 4_565
H16C H18B 3.5728 no . 4_565
H16C H43A 3.5451 no . 1_455
H16C H46A 3.5110 no . 1_455
H17A O7 2.9848 no . 3_666
H17A C1 3.5345 no . 3_666
H17A C9 3.2639 no . 3_666
H17A H1A 2.8035 no . 3_666
H17A H2B 3.1179 no . 3_666
H17A H7 2.2175 no . 3_666
H17A H9A 2.5466 no . 3_666
H17A H9B 3.1008 no . 3_666
H17A H44B 3.0960 no . 2_646
H17A H46B 3.3298 no . .
H17B C44 3.1464 no . 2_646
H17B C46 3.4311 no . .
H17B H4A 2.9311 no . 4_565
H17B H5A 3.3381 no . 4_565
H17B H7 3.2289 no . 3_666
H17B H27B 2.9773 no . 4_565
H17B H40 3.3175 no . 2_646
H17B H44B 2.3704 no . 2_646
H17B H44C 3.1183 no . 2_646
H17B H46B 2.9665 no . .
H17B H46C 2.9857 no . .
H17C C22 3.1423 no . 3_566
H17C C40 3.4739 no . 2_646
H17C H1A 2.8734 no . 3_666
H17C H9A 3.5256 no . 3_666
H17C H22 2.4358 no . 3_566
H17C H25B 3.4132 no . 3_566
H17C H26A 3.3224 no . 3_566
H17C H27B 3.5914 no . 4_565
H17C H40 2.6998 no . 2_646
H17C H44B 3.1560 no . 2_646
H18A C16 3.4811 no . 4_564
H18A H5 3.5793 no . 1_455
H18A H16C 2.5256 no . 4_564
H18A H34B 3.0296 no . 4_564
H18A H43B 3.4491 no . 4_464
H18B C34 3.4875 no . 4_564
H18B C36 3.5389 no . 4_564
H18B C37 3.1520 no . 4_564
H18B C42 3.0768 no . 4_564
H18B H16C 3.5728 no . 4_564
H18B H34B 2.5380 no . 4_564
H18B H36A 3.5703 no . 4_564
H18B H36B 3.2009 no . 4_564
H18B H42 3.2046 no . 4_564
H22 O7 3.4994 no . .
H22 C13 3.2641 no . 3_566
H22 C14 3.3209 no . 3_566
H22 C17 3.2383 no . 3_566
H22 C47 3.5599 no . .
H22 H13 3.0335 no . 3_566
H22 H17C 2.4358 no . 3_566
H22 H47A 3.3713 no . .
H22 H47C 3.2750 no . .
H24 C31 3.5077 no . 4_564
H24 C34 3.3958 no . 4_564
H24 C42 3.5359 no . 4_564
H24 C44 3.4641 no . 4_564
H24 H31 2.8667 no . 4_564
H24 H34B 2.5870 no . 4_564
H24 H34C 3.5835 no . 4_564
H24 H42 3.2588 no . 4_564
H24 H43B 3.4923 no . 4_464
H24 H44A 3.1305 no . 4_564
H24 H44B 3.1826 no . 4_564
H25A O5 3.2468 no . 1_455
H25A H5 2.6898 no . 1_455
H25A H7B 3.5355 no . 1_455
H25A H8A 2.8732 no . 1_455
H25A H45B 3.4192 no . 1_455
H25B N1 3.5208 no . 1_455
H25B C1 2.9081 no . 1_455
H25B C8 3.1421 no . 1_455
H25B H1A 2.2541 no . 1_455
H25B H1B 2.7813 no . 1_455
H25B H5 3.5438 no . 1_455
H25B H7B 3.5021 no . 1_455
H25B H8A 2.2650 no . 1_455
H25B H9A 3.4452 no . 1_455
H25B H17C 3.4132 no . 3_566
H25B H43C 3.1654 no . 4_464
H25B H47B 3.2288 no . 3_566
H25C C47 2.9899 no . 3_566
H25C H8A 3.1131 no . 1_455
H25C H47A 3.0921 no . .
H25C H47A 3.2295 no . 3_566
H25C H47B 2.5652 no . 3_566
H25C H47C 2.7175 no . 3_566
H26A C13 3.1550 no . 3_566
H26A C27 3.3545 no . 2_545
H26A H13 2.3351 no . 3_566
H26A H16B 3.5672 no . 3_566
H26A H17C 3.3224 no . 3_566
H26A H27A 3.0070 no . 2_545
H26A H27B 2.8611 no . 2_545
H26A H33 3.5727 no . 2_545
H26A H46A 3.3056 no . 3_666
H26B C27 3.5351 no . 2_545
H26B C28 3.3961 no . 2_545
H26B C31 3.5956 no . 4_564
H26B C33 3.0973 no . 2_545
H26B H27A 3.3491 no . 2_545
H26B H27B 3.2190 no . 2_545
H26B H31 2.6519 no . 4_564
H26B H33 2.8753 no . 2_545
H26B H35A 3.5855 no . 4_564
H26B H40 3.5772 no . 4_464
H26B H45A 3.3777 no . 2_645
H26C O7 3.1527 no . .
H26C C46 3.1256 no . 3_666
H26C H31 3.5363 no . 4_564
H26C H45A 3.2393 no . 2_645
H26C H45C 3.5904 no . 2_645
H26C H46A 2.7137 no . 3_666
H26C H46C 2.6514 no . 3_666
H27A O5 3.4659 no . 1_455
H27A C26 3.5289 no . 2_555
H27A C45 3.2202 no . 1_455
H27A H5 3.2626 no . 1_455
H27A H13 3.0709 no . 4_564
H27A H26A 3.0070 no . 2_555
H27A H26B 3.3491 no . 2_555
H27A H45A 2.3656 no . 1_455
H27B C13 3.4709 no . 4_564
H27B C26 3.4872 no . 2_555
H27B H13 2.6771 no . 4_564
H27B H17B 2.9773 no . 4_564
H27B H17C 3.5914 no . 4_564
H27B H26A 2.8611 no . 2_555
H27B H26B 3.2190 no . 2_555
H27B H44C 2.9161 no . 3_676
H31 C24 3.5394 no . 4_565
H31 C26 3.4293 no . 4_565
H31 C32 3.3082 no . 3_576
H31 C35 3.5027 no . 3_576
H31 H24 2.8667 no . 4_565
H31 H26B 2.6519 no . 4_565
H31 H26C 3.5363 no . 4_565
H31 H35C 2.9415 no . 3_576
H33 C40 3.1196 no . 3_676
H33 C41 3.1766 no . 3_676
H33 C44 2.9519 no . 3_676
H33 H26A 3.5727 no . 2_555
H33 H26B 2.8753 no . 2_555
H33 H40 2.7653 no . 3_676
H33 H44B 3.4668 no . 3_676
H33 H44C 2.1169 no . 3_676
H34A H35C 3.3452 no . 3_576
H34A H43A 3.5982 no . 1_455
H34A H43B 3.2166 no . 1_455
H34A H45B 3.0669 no . 1_455
H34B C18 3.0459 no . 4_565
H34B C19 3.1461 no . 4_565
H34B C24 2.9296 no . 4_565
H34B C43 3.5020 no . 1_455
H34B H18A 3.0296 no . 4_565
H34B H18B 2.5380 no . 4_565
H34B H24 2.5870 no . 4_565
H34B H35C 3.5222 no . 3_576
H34B H43A 3.5862 no . 1_455
H34B H43B 2.6422 no . 1_455
H34C C35 3.0375 no . 3_576
H34C C39 3.2200 no . 1_455
H34C C43 3.0468 no . 1_455
H34C H24 3.5834 no . 4_565
H34C H35A 3.3743 no . 3_576
H34C H35B 3.5312 no . 3_576
H34C H35C 2.0711 no . 3_576
H34C H43A 3.2777 no . 1_455
H34C H43B 2.3534 no . 1_455
H34C H45B 3.4209 no . 1_455
H35A C30 3.4220 no . 3_576
H35A C31 3.5041 no . 3_576
H35A C45 2.9985 no . 3_676
H35A H6A 3.1870 no . 3_676
H35A H26B 3.5855 no . 4_565
H35A H34C 3.3743 no . 3_576
H35A H45A 2.8852 no . 3_676
H35A H45B 2.9778 no . 3_676
H35A H45C 2.6298 no . 3_676
H35B C6 3.3732 no . 3_676
H35B C40 3.5675 no . 3_676
H35B C41 3.2533 no . 3_676
H35B C42 3.3679 no . 3_676
H35B H6A 2.5325 no . 3_676
H35B H6B 3.3851 no . 3_676
H35B H34C 3.5312 no . 3_576
H35B H44C 3.3599 no . 3_676
H35B H45C 3.4329 no . 3_676
H35C C30 2.8663 no . 3_576
H35C C31 2.9928 no . 3_576
H35C C34 2.8123 no . 3_576
H35C C40 3.4812 no . 3_676
H35C H6A 3.4186 no . 3_676
H35C H31 2.9415 no . 3_576
H35C H34A 3.3452 no . 3_576
H35C H34B 3.5222 no . 3_576
H35C H34C 2.0711 no . 3_576
H35C H45B 3.3074 no . 3_676
H36A H3A 3.0140 no . 4_565
H36A H18B 3.5703 no . 4_565
H36B H18B 3.2009 no . 4_565
H40 C17 3.4013 no . 2_656
H40 H2A 2.9761 no . 4_565
H40 H17B 3.3175 no . 2_656
H40 H17C 2.6998 no . 2_656
H40 H26B 3.5772 no . 4_665
H40 H33 2.7653 no . 3_676
H42 H18B 3.2046 no . 4_565
H42 H24 3.2588 no . 4_565
H43A O5 3.2125 no . 4_565
H43A O6 2.5177 no . .
H43A H5 3.2739 no . 4_565
H43A H6 2.3725 no . .
H43A H16C 3.5451 no . 1_655
H43A H34A 3.5982 no . 1_655
H43A H34B 3.5862 no . 1_655
H43A H34C 3.2777 no . 1_655
H43B C19 2.9945 no . 4_665
H43B C20 3.1711 no . 4_665
H43B C21 3.4404 no . 4_665
H43B C22 3.4621 no . 4_665
H43B C23 3.2938 no . 4_665
H43B C24 3.0587 no . 4_665
H43B C34 2.8713 no . 1_655
H43B H18A 3.4491 no . 4_665
H43B H24 3.4923 no . 4_665
H43B H34A 3.2166 no . 1_655
H43B H34B 2.6422 no . 1_655
H43B H34C 2.3534 no . 1_655
H43C O2 3.4783 no . 4_665
H43C O5 3.1283 no . 4_565
H43C O6 3.3819 no . .
H43C C1 3.4140 no . 4_565
H43C C19 3.5714 no . 4_665
H43C C20 3.0537 no . 4_665
H43C C21 2.9893 no . 4_665
H43C C22 3.3809 no . 4_665
H43C C25 3.4870 no . 4_665
H43C H1A 3.1900 no . 4_565
H43C H1B 2.9138 no . 4_565
H43C H2A 3.1279 no . 4_565
H43C H3B 3.4116 no . 4_565
H43C H5 3.0228 no . 4_565
H43C H6 3.0749 no . .
H43C H25B 3.1654 no . 4_665
H44A H5A 3.1541 no . 3_676
H44A H24 3.1305 no . 4_565
H44B C17 3.0236 no . 2_656
H44B H2A 3.4041 no . 4_565
H44B H2B 3.4543 no . 4_565
H44B H5A 3.0572 no . 3_676
H44B H17A 3.0960 no . 2_656
H44B H17B 2.3704 no . 2_656
H44B H17C 3.1560 no . 2_656
H44B H24 3.1826 no . 4_565
H44B H33 3.4668 no . 3_676
H44B H46C 3.1711 no . 2_656
H44C C5 3.2480 no . 3_676
H44C C27 3.5068 no . 3_676
H44C C28 3.4350 no . 3_676
H44C C33 2.7733 no . 3_676
H44C H5A 2.3356 no . 3_676
H44C H6B 3.3716 no . 3_676
H44C H17B 3.1183 no . 2_656
H44C H27B 2.9161 no . 3_676
H44C H33 2.1169 no . 3_676
H44C H35B 3.3599 no . 3_676
H45A O3 2.8229 no . 1_655
H45A C27 3.0936 no . 1_655
H45A C28 2.9983 no . 1_655
H45A C29 2.8281 no . 1_655
H45A C30 3.5911 no . 1_655
H45A H6 3.0397 no . 4_564
H45A H26B 3.3777 no . 2_655
H45A H26C 3.2393 no . 2_655
H45A H27A 2.3656 no . 1_655
H45A H35A 2.8852 no . 3_676
H45A H46C 3.5084 no . 4_564
H45B O2 3.5092 no . 1_655
H45B O3 2.7330 no . 1_655
H45B C7 3.3703 no . .
H45B C29 3.0758 no . 1_655
H45B C30 3.4639 no . 1_655
H45B C34 3.4833 no . 1_655
H45B C35 3.5203 no . 3_676
H45B H5B 3.5555 no . .
H45B H6A 3.1974 no . .
H45B H6 3.5777 no . 4_564
H45B H7A 2.9723 no . .
H45B H7B 2.8353 no . .
H45B H25A 3.4192 no . 1_655
H45B H34A 3.0669 no . 1_655
H45B H34C 3.4209 no . 1_655
H45B H35A 2.9778 no . 3_676
H45B H35C 3.3074 no . 3_676
H45C O6 3.2030 no . 4_564
H45C C5 3.0492 no . .
H45C C6 3.3012 no . .
H45C C35 3.3743 no . 3_676
H45C C46 3.4369 no . 4_564
H45C H5A 2.9881 no . .
H45C H5B 2.4914 no . .
H45C H6A 2.6930 no . .
H45C H6 2.6971 no . 4_564
H45C H7A 3.5424 no . .
H45C H7B 2.8909 no . .
H45C H26C 3.5904 no . 2_655
H45C H35A 2.6298 no . 3_676
H45C H35B 3.4329 no . 3_676
H45C H46C 2.8696 no . 4_564
H46A O7 2.9140 no . 3_666
H46A C16 3.3130 no . 1_655
H46A C26 3.4359 no . 3_666
H46A C47 3.4066 no . 3_666
H46A H4 3.1351 no . .
H46A H7 3.1235 no . 3_666
H46A H16B 2.3906 no . 1_655
H46A H16C 3.5110 no . 1_655
H46A H26A 3.3056 no . 3_666
H46A H26C 2.7137 no . 3_666
H46A H47C 3.0623 no . 3_666
H46B O4 3.1508 no . .
H46B O7 3.0531 no . 3_666
H46B C14 3.4061 no . .
H46B C15 3.4742 no . .
H46B C17 3.3916 no . .
H46B H4A 3.0648 no . 4_565
H46B H4 2.6751 no . .
H46B H7 2.8141 no . 3_666
H46B H8B 3.4998 no . .
H46B H15 3.4343 no . .
H46B H17A 3.3298 no . .
H46B H17B 2.9665 no . .
H46B H47B 3.5530 no . 3_666
H46C O5 3.4919 no . 4_565
H46C O7 3.3685 no . 3_666
H46C C45 3.4407 no . 4_565
H46C H4A 3.1713 no . 4_565
H46C H4 3.5408 no . .
H46C H5A 3.1060 no . 4_565
H46C H5B 3.1897 no . 4_565
H46C H7 3.3191 no . 3_666
H46C H17B 2.9857 no . .
H46C H26C 2.6514 no . 3_666
H46C H44B 3.1711 no . 2_646
H46C H45A 3.5084 no . 4_565
H46C H45C 2.8696 no . 4_565
H47A C9 3.5413 no . .
H47A C10 3.2049 no . .
H47A C11 3.4318 no . .
H47A C15 3.5277 no . .
H47A C22 3.4911 no . .
H47A C47 3.4641 no . 3_566
H47A H9B 2.9845 no . .
H47A H22 3.3713 no . .
H47A H25C 3.0921 no . .
H47A H25C 3.2295 no . 3_566
H47A H47A 2.9436 no . 3_566
H47A H47C 3.1567 no . 3_566
H47B C15 3.4527 no . .
H47B C25 3.3213 no . 3_566
H47B H8A 3.3653 no . 3_666
H47B H9A 3.5325 no . 3_666
H47B H9B 3.5166 no . .
H47B H15 3.4472 no . .
H47B H15 3.0167 no . 3_666
H47B H25B 3.2288 no . 3_566
H47B H25C 2.5652 no . 3_566
H47B H46B 3.5530 no . 3_666
H47C C12 3.3399 no . 3_566
H47C C16 3.3131 no . 3_566
H47C H16B 2.6183 no . 3_566
H47C H22 3.2750 no . .
H47C H25C 2.7175 no . 3_566
H47C H46A 3.0623 no . 3_666
H47C H47A 3.1567 no . 3_566

#==============================================================================
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
O4 H4 O6 . . . 2.655(5) 0.840 1.837 164.2 no
O5 H5 O2 . . 1_655 2.736(6) 0.840 1.900 173.5 no
O6 H6 O5 . . 4_565 2.675(6) 0.840 1.879 157.6 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
#==============================================================================
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_TbMe_cyclen
_database_code_depnum_ccdc_archive 'CCDC 1041016'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C47 H66 N5 O6 Tb'
_chemical_formula_moiety         'C45 H59 N4 O4 Tb, 2(H2 O), C2 H3 N'
_chemical_formula_weight         955.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.798(3)
_cell_length_b                   16.162(3)
_cell_length_c                   18.914(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.204(3)
_cell_angle_gamma                90.0000
_cell_volume                     4660.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14304
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984.00
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.869

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

_diffrn_ambient_temperature      103
_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            36921
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_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             10601
_reflns_number_gt                9026
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1123
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10601
_refine_ls_number_parameters     550
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0530P)²+7.4951P] 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         1.91
_refine_diff_density_min         -1.28
_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 0.21633(2) 0.42171(2) 0.30834(2) 0.02493(8) Uani 1 4 d . . .
O1 O 0.2097(2) 0.42100(17) 0.41992(16) 0.0332(7) Uani 1 4 d . . .
O2 O 0.2724(2) 0.29584(17) 0.31845(19) 0.0381(7) Uani 1 4 d . . .
O3 O 0.08700(18) 0.36288(19) 0.26783(16) 0.0340(7) Uani 1 4 d . . .
O4 O 0.1194(2) 0.7092(2) 0.4300(2) 0.0456(8) Uani 1 4 d . . .
O5 O 0.1400(6) 0.1856(4) 0.3105(4) 0.091(2) Uani 1 4 d . . .
N1 N 0.3228(2) 0.5407(2) 0.37559(19) 0.0282(7) Uani 1 4 d . . .
N2 N 0.3549(2) 0.4349(2) 0.2557(2) 0.0287(7) Uani 1 4 d . . .
N3 N 0.1661(2) 0.4589(2) 0.16818(19) 0.0301(7) Uani 1 4 d . . .
N4 N 0.1392(2) 0.5678(2) 0.2904(2) 0.0297(7) Uani 1 4 d . . .
N5 N 0.4437(9) 0.3681(9) 0.7635(7) 0.201(6) Uani 1 4 d . . .
C1 C 0.3887(3) 0.5610(3) 0.3347(3) 0.0316(9) Uani 1 4 d . . .
C2 C 0.4251(3) 0.4854(3) 0.3061(2) 0.0326(9) Uani 1 4 d . . .
C3 C 0.3279(3) 0.4767(3) 0.1839(2) 0.0358(10) Uani 1 4 d . . .
C4 C 0.2414(3) 0.4445(3) 0.1361(2) 0.0349(10) Uani 1 4 d . . .
C5 C 0.1405(3) 0.5480(3) 0.1594(2) 0.0328(9) Uani 1 4 d . . .
C6 C 0.0891(3) 0.5773(2) 0.2122(2) 0.0315(9) Uani 1 4 d . . .
C7 C 0.2037(3) 0.6350(3) 0.3120(2) 0.0315(9) Uani 1 4 d . . .
C8 C 0.2729(3) 0.6159(2) 0.3823(2) 0.0301(9) Uani 1 4 d . . .
C9 C 0.3702(3) 0.5082(3) 0.4500(2) 0.0315(9) Uani 1 4 d . . .
C10 C 0.3163(3) 0.4998(3) 0.5048(2) 0.0296(8) Uani 1 4 d . . .
C11 C 0.2381(3) 0.4543(3) 0.4859(2) 0.0309(9) Uani 1 4 d . . .
C12 C 0.1896(3) 0.4446(3) 0.5383(3) 0.0350(10) Uani 1 4 d . . .
C13 C 0.2212(3) 0.4789(3) 0.6071(2) 0.0337(9) Uani 1 4 d . . .
C14 C 0.2989(3) 0.5241(3) 0.6270(2) 0.0334(9) Uani 1 4 d . . .
C15 C 0.3445(3) 0.5345(3) 0.5743(2) 0.0319(9) Uani 1 4 d . . .
C16 C 0.1050(3) 0.3969(4) 0.5166(3) 0.0489(13) Uani 1 4 d . . .
C17 C 0.3303(3) 0.5603(3) 0.7026(3) 0.0419(11) Uani 1 4 d . . .
C18 C 0.3937(3) 0.3518(3) 0.2461(2) 0.0326(9) Uani 1 4 d . . .
C19 C 0.4216(3) 0.3043(3) 0.3166(2) 0.0320(9) Uani 1 4 d . . .
C20 C 0.3574(3) 0.2807(3) 0.3520(3) 0.0349(10) Uani 1 4 d . . .
C21 C 0.3822(3) 0.2428(3) 0.4206(3) 0.0411(11) Uani 1 4 d . . .
C22 C 0.4707(4) 0.2255(3) 0.4511(3) 0.0454(12) Uani 1 4 d . . .
C23 C 0.5349(3) 0.2438(3) 0.4159(3) 0.0404(10) Uani 1 4 d . . .
C24 C 0.5090(3) 0.2841(3) 0.3483(3) 0.0357(10) Uani 1 4 d . . .
C25 C 0.3135(4) 0.2211(4) 0.4601(3) 0.0602(16) Uani 1 4 d . . .
C26 C 0.6299(4) 0.2201(4) 0.4477(3) 0.0581(15) Uani 1 4 d . . .
C27 C 0.0931(3) 0.4049(3) 0.1272(2) 0.0336(9) Uani 1 4 d . . .
C28 C 0.0093(3) 0.4084(3) 0.1499(2) 0.0325(9) Uani 1 4 d . . .
C29 C 0.0112(3) 0.3836(3) 0.2221(2) 0.0326(9) Uani 1 4 d . . .
C30 C -0.0675(3) 0.3829(3) 0.2437(2) 0.0344(9) Uani 1 4 d . . .
C31 C -0.1436(3) 0.4101(3) 0.1942(3) 0.0396(11) Uani 1 4 d . . .
C32 C -0.1472(3) 0.4359(3) 0.1235(3) 0.0397(10) Uani 1 4 d . . .
C33 C -0.0696(3) 0.4343(3) 0.1019(3) 0.0402(11) Uani 1 4 d . . .
C34 C -0.0662(3) 0.3546(3) 0.3196(3) 0.0422(11) Uani 1 4 d . . .
C35 C -0.2316(4) 0.4658(4) 0.0721(3) 0.0589(15) Uani 1 4 d . . .
C36 C 0.0778(3) 0.5642(3) 0.3391(3) 0.0323(9) Uani 1 4 d . . .
C37 C 0.0155(3) 0.6363(3) 0.3347(3) 0.0355(10) Uani 1 4 d . . .
C38 C 0.0378(3) 0.7049(3) 0.3816(3) 0.0375(10) Uani 1 4 d . . .
C39 C -0.0227(4) 0.7696(3) 0.3791(3) 0.0488(13) Uani 1 4 d . . .
C40 C -0.1037(4) 0.7618(4) 0.3313(3) 0.0551(15) Uani 1 4 d . . .
C41 C -0.1302(3) 0.6949(4) 0.2847(3) 0.0496(13) Uani 1 4 d . . .
C42 C -0.0679(3) 0.6319(3) 0.2875(3) 0.0416(11) Uani 1 4 d . . .
C43 C 0.0012(5) 0.8440(4) 0.4276(4) 0.0704(18) Uani 1 4 d . . .
C44 C -0.2203(4) 0.6875(5) 0.2350(4) 0.078(2) Uani 1 4 d . . .
C45 C 0.1218(4) 0.6828(4) 0.5031(3) 0.0575(14) Uani 1 4 d . . .
C46 C 0.3791(7) 0.3059(6) 0.6310(6) 0.123(3) Uani 1 4 d . . .
C47 C 0.4162(7) 0.3405(7) 0.7043(7) 0.110(3) Uani 1 4 d . . .
H1A H 0.43758 0.59204 0.3674 0.0379 Uiso 1 4 calc R . .
H1B H 0.3611 0.59749 0.29294 0.0379 Uiso 1 4 calc R . .
H2A H 0.46835 0.50297 0.27951 0.0392 Uiso 1 4 calc R . .
H2B H 0.45613 0.4506 0.34797 0.0392 Uiso 1 4 calc R . .
H3A H 0.37409 0.46874 0.15783 0.0430 Uiso 1 4 calc R . .
H3B H 0.32249 0.5368 0.19172 0.0430 Uiso 1 4 calc R . .
H4A H 0.22912 0.47198 0.08765 0.0419 Uiso 1 4 calc R . .
H4B H 0.24684 0.38442 0.12824 0.0419 Uiso 1 4 calc R . .
H5A H 0.10459 0.55719 0.10863 0.0393 Uiso 1 4 calc R . .
H5B H 0.19422 0.58199 0.16666 0.0393 Uiso 1 4 calc R . .
H6A H 0.07354 0.6363 0.20237 0.0378 Uiso 1 4 calc R . .
H6B H 0.03392 0.54533 0.20346 0.0378 Uiso 1 4 calc R . .
H7A H 0.17277 0.68655 0.31868 0.0378 Uiso 1 4 calc R . .
H7B H 0.23266 0.64461 0.27226 0.0378 Uiso 1 4 calc R . .
H8A H 0.31384 0.66327 0.39497 0.0362 Uiso 1 4 calc R . .
H8B H 0.24433 0.60851 0.4226 0.0362 Uiso 1 4 calc R . .
H9A H 0.42014 0.54555 0.47109 0.0378 Uiso 1 4 calc R . .
H9B H 0.39478 0.45328 0.44361 0.0378 Uiso 1 4 calc R . .
H10 H 0.17737 0.20557 0.31118 0.0273 Uiso 1 4 calc R . .
H11 H 0.09311 0.2022 0.31053 0.0859 Uiso 1 4 calc R . .
H13 H 0.1885 0.47145 0.64225 0.0404 Uiso 1 4 calc R . .
H15 H 0.39679 0.56645 0.58598 0.0383 Uiso 1 4 calc R . .
H16A H 0.09473 0.37802 0.46584 0.0587 Uiso 1 4 calc R . .
H16B H 0.10859 0.34895 0.54898 0.0587 Uiso 1 4 calc R . .
H16C H 0.05649 0.43267 0.52093 0.0587 Uiso 1 4 calc R . .
H17A H 0.28907 0.54593 0.7313 0.0503 Uiso 1 4 calc R . .
H17B H 0.38841 0.5379 0.72661 0.0503 Uiso 1 4 calc R . .
H17C H 0.33405 0.6206 0.69904 0.0503 Uiso 1 4 calc R . .
H18A H 0.34978 0.31891 0.21007 0.0391 Uiso 1 4 calc R . .
H18B H 0.44513 0.35993 0.22621 0.0391 Uiso 1 4 calc R . .
H22 H 0.48759 0.20005 0.49798 0.0545 Uiso 1 4 calc R . .
H24 H 0.55201 0.29801 0.32332 0.0428 Uiso 1 4 calc R . .
H25A H 0.25561 0.23799 0.43019 0.0722 Uiso 1 4 calc R . .
H25B H 0.31396 0.16123 0.46838 0.0722 Uiso 1 4 calc R . .
H25C H 0.32652 0.24998 0.50726 0.0722 Uiso 1 4 calc R . .
H26A H 0.66472 0.23846 0.41475 0.0697 Uiso 1 4 calc R . .
H26B H 0.65197 0.24663 0.49565 0.0697 Uiso 1 4 calc R . .
H26C H 0.63451 0.15989 0.45351 0.0697 Uiso 1 4 calc R . .
H27A H 0.11419 0.34699 0.13193 0.0403 Uiso 1 4 calc R . .
H27B H 0.07999 0.41977 0.07463 0.0403 Uiso 1 4 calc R . .
H31 H -0.19618 0.41107 0.20961 0.0476 Uiso 1 4 calc R . .
H33 H -0.07007 0.45113 0.05365 0.0483 Uiso 1 4 calc R . .
H34A H -0.00653 0.33801 0.34561 0.0506 Uiso 1 4 calc R . .
H34B H -0.08535 0.40001 0.34611 0.0506 Uiso 1 4 calc R . .
H34C H -0.10597 0.30743 0.31658 0.0506 Uiso 1 4 calc R . .
H35A H -0.27898 0.46247 0.09669 0.0707 Uiso 1 4 calc R . .
H35B H -0.22466 0.52328 0.05817 0.0707 Uiso 1 4 calc R . .
H35C H -0.24617 0.43099 0.02814 0.0707 Uiso 1 4 calc R . .
H36A H 0.11354 0.55934 0.39042 0.0388 Uiso 1 4 calc R . .
H36B H 0.04248 0.51305 0.32729 0.0388 Uiso 1 4 calc R . .
H40 H -0.14473 0.80514 0.32985 0.0661 Uiso 1 4 calc R . .
H42 H -0.08342 0.58524 0.25629 0.0499 Uiso 1 4 calc R . .
H43A H 0.06166 0.83836 0.45788 0.0845 Uiso 1 4 calc R . .
H43B H -0.00375 0.89385 0.39738 0.0845 Uiso 1 4 calc R . .
H43C H -0.03864 0.84829 0.4594 0.0845 Uiso 1 4 calc R . .
H44A H -0.22493 0.63583 0.20708 0.0934 Uiso 1 4 calc R . .
H44B H -0.26324 0.68719 0.26411 0.0934 Uiso 1 4 calc R . .
H44C H -0.23183 0.7345 0.20111 0.0934 Uiso 1 4 calc R . .
H45A H 0.18183 0.68761 0.53427 0.0690 Uiso 1 4 calc R . .
H45B H 0.08265 0.71779 0.5227 0.0690 Uiso 1 4 calc R . .
H45C H 0.10256 0.62508 0.50202 0.0690 Uiso 1 4 calc R . .
H46A H 0.4133 0.25739 0.62409 0.1480 Uiso 1 4 calc R . .
H46B H 0.38126 0.3477 0.5939 0.1480 Uiso 1 4 calc R . .
H46C H 0.3181 0.28958 0.62591 0.1480 Uiso 1 4 calc R . .
O6A O 0.0544(10) 0.1123(8) 0.4073(6) 0.163(5) Uani 0.7 4 d . . .
O6B O -0.0353(19) 0.095(2) 0.3668(18) 0.186(15) Uani 0.3 4 d . . .



#==============================================================================
_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 2.140(3) yes . .
Tb1 O2 2.207(3) yes . .
Tb1 O3 2.201(3) yes . .
Tb1 N1 2.650(3) yes . .
Tb1 N2 2.640(4) yes . .
Tb1 N3 2.630(3) yes . .
Tb1 N4 2.637(3) yes . .
O1 C11 1.324(5) yes . .
O2 C20 1.349(5) yes . .
O3 C29 1.323(5) yes . .
O4 C38 1.373(5) yes . .
O4 C45 1.437(7) yes . .
N1 C1 1.487(6) yes . .
N1 C8 1.472(5) yes . .
N1 C9 1.505(5) yes . .
N2 C2 1.500(5) yes . .
N2 C3 1.477(6) yes . .
N2 C18 1.508(5) yes . .
N3 C4 1.488(7) yes . .
N3 C5 1.493(5) yes . .
N3 C27 1.491(5) yes . .
N4 C6 1.491(5) yes . .
N4 C7 1.472(5) yes . .
N4 C36 1.504(7) yes . .
N5 C47 1.178(17) yes . .
C1 C2 1.511(6) yes . .
C3 C4 1.519(6) yes . .
C5 C6 1.518(7) yes . .
C7 C8 1.515(5) yes . .
C9 C10 1.510(7) yes . .
C10 C11 1.401(6) yes . .
C10 C15 1.390(6) yes . .
C11 C12 1.412(7) yes . .
C12 C13 1.382(6) yes . .
C12 C16 1.503(7) yes . .
C13 C14 1.393(6) yes . .
C14 C15 1.385(7) yes . .
C14 C17 1.502(6) yes . .
C18 C19 1.501(6) yes . .
C19 C20 1.406(7) yes . .
C19 C24 1.392(6) yes . .
C20 C21 1.395(7) yes . .
C21 C22 1.393(7) yes . .
C21 C25 1.511(9) yes . .
C22 C23 1.385(8) yes . .
C23 C24 1.396(7) yes . .
C23 C26 1.513(7) yes . .
C27 C28 1.497(7) yes . .
C28 C29 1.415(6) yes . .
C28 C33 1.400(6) yes . .
C29 C30 1.407(7) yes . .
C30 C31 1.387(6) yes . .
C30 C34 1.502(7) yes . .
C31 C32 1.389(7) yes . .
C32 C33 1.390(8) yes . .
C32 C35 1.509(7) yes . .
C36 C37 1.513(6) yes . .
C37 C38 1.406(6) yes . .
C37 C42 1.386(6) yes . .
C38 C39 1.409(7) yes . .
C39 C40 1.366(8) yes . .
C39 C43 1.499(8) yes . .
C40 C41 1.388(8) yes . .
C41 C42 1.408(8) yes . .
C41 C44 1.490(8) yes . .
C46 C47 1.468(15) yes . .
O6A O6B 1.45(3) yes . .
O5 H10 0.670 no . .
O5 H11 0.788 no . .
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 . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 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
O1 Tb1 O2 91.83(12) yes . . .
O1 Tb1 O3 93.44(12) yes . . .
O1 Tb1 N1 73.72(11) yes . . .
O1 Tb1 N2 129.19(11) yes . . .
O1 Tb1 N3 156.26(12) yes . . .
O1 Tb1 N4 89.51(12) yes . . .
O2 Tb1 O3 86.96(11) yes . . .
O2 Tb1 N1 115.94(10) yes . . .
O2 Tb1 N2 75.72(12) yes . . .
O2 Tb1 N3 107.82(12) yes . . .
O2 Tb1 N4 176.04(10) yes . . .
O3 Tb1 N1 153.50(12) yes . . .
O3 Tb1 N2 133.58(11) yes . . .
O3 Tb1 N3 74.97(11) yes . . .
O3 Tb1 N4 89.24(11) yes . . .
N1 Tb1 N2 68.76(11) yes . . .
N1 Tb1 N3 107.69(11) yes . . .
N1 Tb1 N4 68.02(10) yes . . .
N2 Tb1 N3 70.26(11) yes . . .
N2 Tb1 N4 106.24(11) yes . . .
N3 Tb1 N4 70.03(11) yes . . .
Tb1 O1 C11 146.6(3) yes . . .
Tb1 O2 C20 122.4(2) yes . . .
Tb1 O3 C29 135.8(3) yes . . .
C38 O4 C45 114.2(4) yes . . .
Tb1 N1 C1 110.7(2) yes . . .
Tb1 N1 C8 110.7(2) yes . . .
Tb1 N1 C9 107.1(2) yes . . .
C1 N1 C8 109.0(3) yes . . .
C1 N1 C9 108.6(3) yes . . .
C8 N1 C9 110.7(3) yes . . .
Tb1 N2 C2 110.7(3) yes . . .
Tb1 N2 C3 108.4(3) yes . . .
Tb1 N2 C18 112.2(3) yes . . .
C2 N2 C3 108.8(3) yes . . .
C2 N2 C18 107.7(3) yes . . .
C3 N2 C18 109.0(3) yes . . .
Tb1 N3 C4 108.3(2) yes . . .
Tb1 N3 C5 109.5(2) yes . . .
Tb1 N3 C27 112.2(3) yes . . .
C4 N3 C5 109.1(4) yes . . .
C4 N3 C27 106.7(3) yes . . .
C5 N3 C27 110.9(3) yes . . .
Tb1 N4 C6 109.1(2) yes . . .
Tb1 N4 C7 111.3(2) yes . . .
Tb1 N4 C36 103.7(2) yes . . .
C6 N4 C7 110.4(3) yes . . .
C6 N4 C36 110.6(3) yes . . .
C7 N4 C36 111.6(3) yes . . .
N1 C1 C2 113.1(3) yes . . .
N2 C2 C1 112.3(3) yes . . .
N2 C3 C4 112.9(4) yes . . .
N3 C4 C3 113.2(4) yes . . .
N3 C5 C6 113.8(4) yes . . .
N4 C6 C5 112.6(4) yes . . .
N4 C7 C8 112.4(3) yes . . .
N1 C8 C7 111.9(3) yes . . .
N1 C9 C10 116.2(3) yes . . .
C9 C10 C11 119.3(4) yes . . .
C9 C10 C15 120.9(4) yes . . .
C11 C10 C15 119.8(4) yes . . .
O1 C11 C10 120.8(4) yes . . .
O1 C11 C12 120.3(4) yes . . .
C10 C11 C12 118.9(4) yes . . .
C11 C12 C13 119.2(4) yes . . .
C11 C12 C16 118.2(4) yes . . .
C13 C12 C16 122.6(5) yes . . .
C12 C13 C14 122.7(5) yes . . .
C13 C14 C15 117.2(4) yes . . .
C13 C14 C17 120.6(5) yes . . .
C15 C14 C17 122.2(4) yes . . .
C10 C15 C14 122.3(4) yes . . .
N2 C18 C19 112.5(4) yes . . .
C18 C19 C20 118.7(4) yes . . .
C18 C19 C24 121.9(4) yes . . .
C20 C19 C24 119.4(4) yes . . .
O2 C20 C19 118.7(4) yes . . .
O2 C20 C21 121.3(5) yes . . .
C19 C20 C21 120.0(4) yes . . .
C20 C21 C22 118.7(5) yes . . .
C20 C21 C25 119.9(4) yes . . .
C22 C21 C25 121.4(5) yes . . .
C21 C22 C23 122.7(5) yes . . .
C22 C23 C24 117.7(4) yes . . .
C22 C23 C26 122.0(5) yes . . .
C24 C23 C26 120.3(5) yes . . .
C19 C24 C23 121.4(5) yes . . .
N3 C27 C28 116.8(4) yes . . .
C27 C28 C29 118.0(4) yes . . .
C27 C28 C33 121.9(4) yes . . .
C29 C28 C33 120.1(5) yes . . .
O3 C29 C28 119.3(4) yes . . .
O3 C29 C30 121.6(4) yes . . .
C28 C29 C30 119.0(4) yes . . .
C29 C30 C31 118.5(4) yes . . .
C29 C30 C34 119.3(4) yes . . .
C31 C30 C34 122.2(4) yes . . .
C30 C31 C32 123.7(5) yes . . .
C31 C32 C33 117.4(4) yes . . .
C31 C32 C35 121.5(5) yes . . .
C33 C32 C35 121.1(5) yes . . .
C28 C33 C32 121.2(5) yes . . .
N4 C36 C37 116.9(4) yes . . .
C36 C37 C38 121.4(4) yes . . .
C36 C37 C42 119.4(4) yes . . .
C38 C37 C42 119.0(4) yes . . .
O4 C38 C37 119.8(4) yes . . .
O4 C38 C39 119.6(4) yes . . .
C37 C38 C39 120.6(4) yes . . .
C38 C39 C40 117.6(5) yes . . .
C38 C39 C43 121.0(5) yes . . .
C40 C39 C43 121.4(5) yes . . .
C39 C40 C41 124.6(5) yes . . .
C40 C41 C42 116.6(4) yes . . .
C40 C41 C44 122.9(6) yes . . .
C42 C41 C44 120.5(5) yes . . .
C37 C42 C41 121.7(4) yes . . .
N5 C47 C46 178.2(14) yes . . .
H10 O5 H11 131.374 no . . .
N1 C1 H1A 108.972 no . . .
N1 C1 H1B 108.979 no . . .
C2 C1 H1A 108.963 no . . .
C2 C1 H1B 108.961 no . . .
H1A C1 H1B 107.772 no . . .
N2 C2 H2A 109.146 no . . .
N2 C2 H2B 109.148 no . . .
C1 C2 H2A 109.135 no . . .
C1 C2 H2B 109.137 no . . .
H2A C2 H2B 107.861 no . . .
N2 C3 H3A 108.999 no . . .
N2 C3 H3B 109.008 no . . .
C4 C3 H3A 109.008 no . . .
C4 C3 H3B 109.016 no . . .
H3A C3 H3B 107.790 no . . .
N3 C4 H4A 108.932 no . . .
N3 C4 H4B 108.928 no . . .
C3 C4 H4A 108.930 no . . .
C3 C4 H4B 108.934 no . . .
H4A C4 H4B 107.748 no . . .
N3 C5 H5A 108.792 no . . .
N3 C5 H5B 108.795 no . . .
C6 C5 H5A 108.801 no . . .
C6 C5 H5B 108.797 no . . .
H5A C5 H5B 107.670 no . . .
N4 C6 H6A 109.082 no . . .
N4 C6 H6B 109.092 no . . .
C5 C6 H6A 109.067 no . . .
C5 C6 H6B 109.074 no . . .
H6A C6 H6B 107.827 no . . .
N4 C7 H7A 109.124 no . . .
N4 C7 H7B 109.116 no . . .
C8 C7 H7A 109.117 no . . .
C8 C7 H7B 109.117 no . . .
H7A C7 H7B 107.856 no . . .
N1 C8 H8A 109.244 no . . .
N1 C8 H8B 109.243 no . . .
C7 C8 H8A 109.245 no . . .
C7 C8 H8B 109.239 no . . .
H8A C8 H8B 107.913 no . . .
N1 C9 H9A 108.225 no . . .
N1 C9 H9B 108.232 no . . .
C10 C9 H9A 108.223 no . . .
C10 C9 H9B 108.226 no . . .
H9A C9 H9B 107.362 no . . .
C12 C13 H13 118.653 no . . .
C14 C13 H13 118.642 no . . .
C10 C15 H15 118.865 no . . .
C14 C15 H15 118.883 no . . .
C12 C16 H16A 109.477 no . . .
C12 C16 H16B 109.467 no . . .
C12 C16 H16C 109.471 no . . .
H16A C16 H16B 109.471 no . . .
H16A C16 H16C 109.477 no . . .
H16B C16 H16C 109.466 no . . .
C14 C17 H17A 109.474 no . . .
C14 C17 H17B 109.475 no . . .
C14 C17 H17C 109.467 no . . .
H17A C17 H17B 109.462 no . . .
H17A C17 H17C 109.480 no . . .
H17B C17 H17C 109.469 no . . .
N2 C18 H18A 109.096 no . . .
N2 C18 H18B 109.107 no . . .
C19 C18 H18A 109.101 no . . .
C19 C18 H18B 109.103 no . . .
H18A C18 H18B 107.829 no . . .
C21 C22 H22 118.659 no . . .
C23 C22 H22 118.659 no . . .
C19 C24 H24 119.275 no . . .
C23 C24 H24 119.283 no . . .
C21 C25 H25A 109.466 no . . .
C21 C25 H25B 109.458 no . . .
C21 C25 H25C 109.470 no . . .
H25A C25 H25B 109.482 no . . .
H25A C25 H25C 109.477 no . . .
H25B C25 H25C 109.475 no . . .
C23 C26 H26A 109.470 no . . .
C23 C26 H26B 109.472 no . . .
C23 C26 H26C 109.464 no . . .
H26A C26 H26B 109.477 no . . .
H26A C26 H26C 109.470 no . . .
H26B C26 H26C 109.475 no . . .
N3 C27 H27A 108.099 no . . .
N3 C27 H27B 108.094 no . . .
C28 C27 H27A 108.106 no . . .
C28 C27 H27B 108.096 no . . .
H27A C27 H27B 107.296 no . . .
C30 C31 H31 118.167 no . . .
C32 C31 H31 118.165 no . . .
C28 C33 H33 119.374 no . . .
C32 C33 H33 119.386 no . . .
C30 C34 H34A 109.468 no . . .
C30 C34 H34B 109.465 no . . .
C30 C34 H34C 109.463 no . . .
H34A C34 H34B 109.465 no . . .
H34A C34 H34C 109.483 no . . .
H34B C34 H34C 109.483 no . . .
C32 C35 H35A 109.465 no . . .
C32 C35 H35B 109.470 no . . .
C32 C35 H35C 109.474 no . . .
H35A C35 H35B 109.463 no . . .
H35A C35 H35C 109.473 no . . .
H35B C35 H35C 109.483 no . . .
N4 C36 H36A 108.075 no . . .
N4 C36 H36B 108.064 no . . .
C37 C36 H36A 108.075 no . . .
C37 C36 H36B 108.080 no . . .
H36A C36 H36B 107.297 no . . .
C39 C40 H40 117.721 no . . .
C41 C40 H40 117.715 no . . .
C37 C42 H42 119.172 no . . .
C41 C42 H42 119.162 no . . .
C39 C43 H43A 109.479 no . . .
C39 C43 H43B 109.468 no . . .
C39 C43 H43C 109.465 no . . .
H43A C43 H43B 109.471 no . . .
H43A C43 H43C 109.474 no . . .
H43B C43 H43C 109.470 no . . .
C41 C44 H44A 109.475 no . . .
C41 C44 H44B 109.461 no . . .
C41 C44 H44C 109.470 no . . .
H44A C44 H44B 109.477 no . . .
H44A C44 H44C 109.483 no . . .
H44B C44 H44C 109.461 no . . .
O4 C45 H45A 109.466 no . . .
O4 C45 H45B 109.467 no . . .
O4 C45 H45C 109.465 no . . .
H45A C45 H45B 109.474 no . . .
H45A C45 H45C 109.475 no . . .
H45B C45 H45C 109.480 no . . .
C47 C46 H46A 109.466 no . . .
C47 C46 H46B 109.478 no . . .
C47 C46 H46C 109.477 no . . .
H46A C46 H46B 109.457 no . . .
H46A C46 H46C 109.470 no . . .
H46B C46 H46C 109.480 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 C8 3.435(5) no . .
O1 C9 2.825(5) no . .
O1 C16 2.797(7) no . .
O1 C36 3.220(5) no . .
O2 C18 2.781(6) no . .
O2 C25 2.854(7) no . .
O3 C27 2.772(6) no . .
O3 C34 2.842(6) no . .
O3 C36 3.540(5) no . .
O4 N4 3.568(5) no . .
O4 C7 3.122(6) no . .
O4 C8 3.181(6) no . .
O4 C36 2.878(5) no . .
O4 C43 2.861(7) no . .
N1 C11 3.091(6) no . .
N2 C20 3.080(6) no . .
N2 C24 3.563(5) no . .
N3 C29 3.133(6) no . .
N4 C38 3.450(6) no . .
N4 C42 3.420(6) no . .
C1 C3 3.080(6) no . .
C1 C7 3.081(6) no . .
C2 C9 3.089(7) no . .
C2 C19 2.935(6) no . .
C2 C24 3.524(6) no . .
C3 C5 3.096(7) no . .
C4 C18 3.122(6) no . .
C5 C7 3.130(6) no . .
C5 C28 3.037(6) no . .
C6 C27 3.226(6) no . .
C6 C28 3.107(6) no . .
C6 C29 3.388(6) no . .
C6 C37 3.008(7) no . .
C6 C42 3.289(8) no . .
C7 C37 3.114(7) no . .
C7 C38 3.417(7) no . .
C8 C10 2.921(6) no . .
C8 C11 3.395(6) no . .
C8 C36 3.090(6) no . .
C10 C13 2.764(7) no . .
C11 C14 2.825(6) no . .
C12 C15 2.773(6) no . .
C19 C22 2.767(7) no . .
C20 C23 2.811(6) no . .
C21 C24 2.787(8) no . .
C28 C31 2.756(7) no . .
C29 C32 2.829(6) no . .
C30 C33 2.800(7) no . .
C36 C45 3.556(7) no . .
C37 C40 2.756(8) no . .
C37 C45 3.274(7) no . .
C38 C41 2.808(6) no . .
C39 C42 2.795(7) no . .
C39 C45 3.141(7) no . .
C43 C45 3.320(8) no . .
O2 O5 2.721(8) no . .
O3 O5 3.034(7) no . .
O5 O2 2.721(8) no . .
O5 O3 3.034(7) no . .
O5 N5 3.117(16) no . 4_454
O5 C1 3.340(8) no . 2_545
O5 C3 3.413(7) no . 2_545
O5 C25 3.432(8) no . .
O5 O6A 2.808(17) no . .
O5 O6B 3.54(4) no . .
N5 O5 3.117(16) no . 4_555
N5 O6A 2.839(16) no . 4_555
N5 O6B 1.99(4) no . 4_555
C1 O5 3.340(8) no . 2_555
C3 O5 3.413(7) no . 2_555
C3 O6A 3.595(16) no . 2_555
C5 C21 3.471(6) no . 2_555
C14 C47 3.599(11) no . .
C21 C5 3.471(6) no . 2_545
C25 O5 3.432(8) no . .
C25 C46 3.412(12) no . .
C43 O6A 3.529(16) no . 3_566
C46 C25 3.412(12) no . .
C47 C14 3.599(11) no . .
C47 O6B 3.15(4) no . 4_555
O6A O5 2.808(17) no . .
O6A N5 2.839(16) no . 4_454
O6A C3 3.595(16) no . 2_545
O6A C43 3.529(16) no . 3_566
O6B O5 3.54(4) no . .
O6B N5 1.99(4) no . 4_454
O6B C47 3.15(4) no . 4_454
Tb1 H9B 3.3122 no . .
Tb1 H18A 3.5658 no . .
Tb1 H27A 3.5173 no . .
Tb1 H36A 3.3641 no . .
Tb1 H36B 3.2198 no . .
O1 H8B 3.0775 no . .
O1 H9B 2.8870 no . .
O1 H16A 2.3159 no . .
O1 H16B 3.4513 no . .
O1 H16C 3.4597 no . .
O1 H25A 3.0394 no . .
O1 H25C 3.4893 no . .
O1 H34A 3.5952 no . .
O1 H36A 2.6783 no . .
O1 H36B 3.1359 no . .
O2 H18A 2.6737 no . .
O2 H25A 2.3887 no . .
O2 H25B 3.4970 no . .
O2 H25C 3.5259 no . .
O3 H6B 3.2163 no . .
O3 H27A 2.7270 no . .
O3 H34A 2.3768 no . .
O3 H34B 3.4757 no . .
O3 H34C 3.5244 no . .
O3 H36B 2.8398 no . .
O4 H7A 2.4919 no . .
O4 H8A 3.3903 no . .
O4 H8B 2.5900 no . .
O4 H36A 2.5294 no . .
O4 H43A 2.3917 no . .
O4 H43B 3.5273 no . .
O4 H43C 3.5106 no . .
N1 H2A 3.3397 no . .
N1 H2B 2.7216 no . .
N1 H3B 3.4771 no . .
N1 H7A 3.3158 no . .
N1 H7B 2.6848 no . .
N1 H36A 3.4035 no . .
N2 H1A 3.3422 no . .
N2 H1B 2.7154 no . .
N2 H4A 3.3317 no . .
N2 H4B 2.6897 no . .
N2 H5B 3.5621 no . .
N2 H9B 3.4552 no . .
N3 H3A 3.3461 no . .
N3 H3B 2.7037 no . .
N3 H6A 3.3576 no . .
N3 H6B 2.7366 no . .
N3 H7B 3.5922 no . .
N3 H18A 3.5999 no . .
N4 H1B 3.5253 no . .
N4 H5A 3.3404 no . .
N4 H5B 2.7107 no . .
N4 H8A 3.3229 no . .
N4 H8B 2.6957 no . .
N4 H42 3.4175 no . .
N5 H46A 3.1184 no . .
N5 H46B 3.1169 no . .
N5 H46C 3.1008 no . .
C1 H3B 2.6602 no . .
C1 H7B 2.7868 no . .
C1 H8A 2.4765 no . .
C1 H8B 3.2465 no . .
C1 H9A 2.5084 no . .
C1 H9B 2.6798 no . .
C2 H3A 2.7201 no . .
C2 H3B 2.4816 no . .
C2 H9A 3.2896 no . .
C2 H9B 2.8140 no . .
C2 H18A 3.2890 no . .
C2 H18B 2.5967 no . .
C2 H24 3.5988 no . .
C3 H1B 2.7887 no . .
C3 H2A 2.5047 no . .
C3 H2B 3.2589 no . .
C3 H5B 2.6647 no . .
C3 H18A 2.6033 no . .
C3 H18B 2.6183 no . .
C4 H5A 2.7686 no . .
C4 H5B 2.4597 no . .
C4 H18A 2.7852 no . .
C4 H18B 3.5014 no . .
C4 H27A 2.5389 no . .
C4 H27B 2.5410 no . .
C5 H3B 2.7842 no . .
C5 H4A 2.5116 no . .
C5 H4B 3.2678 no . .
C5 H7B 2.7358 no . .
C5 H27A 3.2989 no . .
C5 H27B 2.6411 no . .
C6 H7A 2.7428 no . .
C6 H7B 2.5025 no . .
C6 H36A 3.3037 no . .
C6 H36B 2.6838 no . .
C6 H42 3.0556 no . .
C7 H1B 2.6744 no . .
C7 H5B 2.8466 no . .
C7 H6A 2.5090 no . .
C7 H6B 3.2597 no . .
C7 H36A 2.6135 no . .
C7 H36B 3.2928 no . .
C8 H1A 2.7162 no . .
C8 H1B 2.4738 no . .
C8 H9A 2.7335 no . .
C8 H9B 3.2841 no . .
C8 H36A 2.7209 no . .
C9 H1A 2.5067 no . .
C9 H1B 3.2719 no . .
C9 H2B 2.7953 no . .
C9 H8A 2.7690 no . .
C9 H8B 2.5112 no . .
C9 H15 2.6658 no . .
C10 H8A 3.3557 no . .
C10 H8B 2.4235 no . .
C10 H36A 3.4977 no . .
C11 H8B 2.7776 no . .
C11 H9A 3.3084 no . .
C11 H9B 2.7934 no . .
C11 H13 3.2644 no . .
C11 H15 3.2660 no . .
C11 H16A 2.5185 no . .
C11 H16B 3.1290 no . .
C11 H16C 3.1292 no . .
C11 H25C 3.5667 no . .
C11 H36A 2.8548 no . .
C11 H45C 3.5554 no . .
C12 H36A 3.3077 no . .
C12 H45C 3.2208 no . .
C13 H15 3.2312 no . .
C13 H16A 3.3149 no . .
C13 H16B 2.7854 no . .
C13 H16C 2.7854 no . .
C13 H17A 2.5534 no . .
C13 H17B 3.1412 no . .
C13 H17C 3.1337 no . .
C13 H45C 3.3295 no . .
C14 H45A 3.4323 no . .
C15 H8B 3.1283 no . .
C15 H9A 2.5486 no . .
C15 H9B 3.0813 no . .
C15 H13 3.2285 no . .
C15 H17A 3.3139 no . .
C15 H17B 2.7812 no . .
C15 H17C 2.7811 no . .
C15 H45A 3.5042 no . .
C16 H13 2.6822 no . .
C16 H34A 3.3886 no . .
C16 H36A 3.5744 no . .
C17 H13 2.6538 no . .
C17 H15 2.6811 no . .
C18 H2A 2.7149 no . .
C18 H2B 2.4977 no . .
C18 H3A 2.4876 no . .
C18 H3B 3.2651 no . .
C18 H4B 2.8142 no . .
C18 H24 2.6881 no . .
C19 H2A 3.4095 no . .
C19 H2B 2.4643 no . .
C19 H9B 3.5043 no . .
C20 H2B 3.1680 no . .
C20 H9B 3.2541 no . .
C20 H18A 2.7263 no . .
C20 H18B 3.3089 no . .
C20 H22 3.2518 no . .
C20 H24 3.2707 no . .
C20 H25A 2.5492 no . .
C20 H25B 3.1367 no . .
C20 H25C 3.1400 no . .
C21 H9B 3.4280 no . .
C22 H24 3.2396 no . .
C22 H25A 3.3218 no . .
C22 H25B 2.7818 no . .
C22 H25C 2.7819 no . .
C22 H26A 3.3198 no . .
C22 H26B 2.7866 no . .
C22 H26C 2.7866 no . .
C24 H2B 2.8173 no . .
C24 H18A 3.1668 no . .
C24 H18B 2.5746 no . .
C24 H22 3.2373 no . .
C24 H26A 2.5599 no . .
C24 H26B 3.1520 no . .
C24 H26C 3.1387 no . .
C25 H22 2.6751 no . .
C26 H22 2.6799 no . .
C26 H24 2.6681 no . .
C27 H4A 2.6815 no . .
C27 H4B 2.4455 no . .
C27 H5A 2.4989 no . .
C27 H5B 3.2666 no . .
C27 H6B 2.9688 no . .
C27 H33 2.6942 no . .
C28 H5A 3.0456 no . .
C28 H6B 2.4226 no . .
C29 H6B 2.6747 no . .
C29 H27A 2.7123 no . .
C29 H27B 3.2996 no . .
C29 H31 3.2530 no . .
C29 H33 3.2926 no . .
C29 H34A 2.5348 no . .
C29 H34B 3.1274 no . .
C29 H34C 3.1421 no . .
C29 H36B 2.8408 no . .
C30 H6B 3.2680 no . .
C30 H36B 2.9166 no . .
C30 H42 3.2939 no . .
C31 H6B 3.5237 no . .
C31 H33 3.2371 no . .
C31 H34A 3.3151 no . .
C31 H34B 2.7819 no . .
C31 H34C 2.7818 no . .
C31 H35A 2.5742 no . .
C31 H35B 3.1437 no . .
C31 H35C 3.1527 no . .
C31 H42 3.1163 no . .
C32 H6B 3.3660 no . .
C32 H42 3.4384 no . .
C33 H5A 3.3683 no . .
C33 H6B 2.8169 no . .
C33 H27A 3.1428 no . .
C33 H27B 2.5579 no . .
C33 H31 3.2296 no . .
C33 H35A 3.3152 no . .
C33 H35B 2.7733 no . .
C33 H35C 2.7733 no . .
C34 H16A 3.2514 no . .
C34 H31 2.6710 no . .
C34 H36B 3.0652 no . .
C35 H31 2.6636 no . .
C35 H33 2.6761 no . .
C36 H6A 2.8208 no . .
C36 H6B 2.4944 no . .
C36 H7A 2.5714 no . .
C36 H7B 3.3003 no . .
C36 H8B 2.7836 no . .
C36 H42 2.6389 no . .
C36 H45C 3.1599 no . .
C37 H6A 2.8832 no . .
C37 H6B 2.9648 no . .
C37 H7A 2.7060 no . .
C37 H8B 3.5893 no . .
C37 H45C 3.1071 no . .
C38 H7A 2.7159 no . .
C38 H8B 3.5134 no . .
C38 H36A 2.6247 no . .
C38 H36B 3.2732 no . .
C38 H40 3.2279 no . .
C38 H42 3.2625 no . .
C38 H43A 2.5674 no . .
C38 H43B 3.1540 no . .
C38 H43C 3.1511 no . .
C38 H45A 3.1858 no . .
C38 H45B 2.5845 no . .
C38 H45C 2.5845 no . .
C39 H45B 2.9108 no . .
C39 H45C 3.5156 no . .
C40 H42 3.2398 no . .
C40 H43A 3.2871 no . .
C40 H43B 2.7521 no . .
C40 H43C 2.7519 no . .
C40 H44A 3.3128 no . .
C40 H44B 2.7826 no . .
C40 H44C 2.7827 no . .
C42 H6A 3.0791 no . .
C42 H6B 2.9012 no . .
C42 H36A 3.2336 no . .
C42 H36B 2.5712 no . .
C42 H40 3.2341 no . .
C42 H44A 2.5479 no . .
C42 H44B 3.1302 no . .
C42 H44C 3.1472 no . .
C43 H40 2.6258 no . .
C43 H45B 2.7985 no . .
C44 H40 2.6714 no . .
C44 H42 2.6662 no . .
C45 H8B 3.0084 no . .
C45 H36A 2.8970 no . .
C45 H43A 2.7434 no . .
H1A H2A 2.3443 no . .
H1A H2B 2.3458 no . .
H1A H3B 3.4605 no . .
H1A H7B 3.3741 no . .
H1A H8A 2.4399 no . .
H1A H8B 3.4862 no . .
H1A H9A 2.1841 no . .
H1A H9B 2.8417 no . .
H1B H2A 2.3440 no . .
H1B H2B 2.8554 no . .
H1B H3A 3.3433 no . .
H1B H3B 2.0945 no . .
H1B H5B 3.0684 no . .
H1B H7A 3.4526 no . .
H1B H7B 2.1057 no . .
H1B H8A 2.4834 no . .
H1B H8B 3.4383 no . .
H1B H9A 3.3586 no . .
H2A H3A 2.4541 no . .
H2A H3B 2.5217 no . .
H2A H18A 3.5766 no . .
H2A H18B 2.5102 no . .
H2A H24 3.5821 no . .
H2B H3A 3.5007 no . .
H2B H3B 3.4438 no . .
H2B H9A 2.9657 no . .
H2B H9B 2.2656 no . .
H2B H18A 3.4434 no . .
H2B H18B 2.6965 no . .
H2B H24 2.9939 no . .
H3A H4A 2.3271 no . .
H3A H4B 2.3710 no . .
H3A H5B 3.4207 no . .
H3A H18A 2.6807 no . .
H3A H18B 2.2942 no . .
H3B H4A 2.3717 no . .
H3B H4B 2.8604 no . .
H3B H5A 3.4045 no . .
H3B H5B 2.0882 no . .
H3B H7B 2.9162 no . .
H3B H18A 3.5536 no . .
H3B H18B 3.4187 no . .
H4A H5A 2.5167 no . .
H4A H5B 2.4760 no . .
H4A H18A 3.5777 no . .
H4A H27A 2.9793 no . .
H4A H27B 2.4533 no . .
H4B H5A 3.5422 no . .
H4B H5B 3.4251 no . .
H4B H18A 2.2002 no . .
H4B H18B 3.2185 no . .
H4B H27A 2.1998 no . .
H4B H27B 2.6269 no . .
H5A H6A 2.3399 no . .
H5A H6B 2.3560 no . .
H5A H7B 3.5191 no . .
H5A H27A 3.4239 no . .
H5A H27B 2.3165 no . .
H5A H33 3.1825 no . .
H5B H6A 2.3530 no . .
H5B H6B 2.8589 no . .
H5B H7A 3.4277 no . .
H5B H7B 2.1786 no . .
H5B H27B 3.3930 no . .
H6A H7A 2.4795 no . .
H6A H7B 2.5183 no . .
H6A H36B 3.2248 no . .
H6A H42 3.0325 no . .
H6B H7A 3.5018 no . .
H6B H7B 3.4616 no . .
H6B H27B 3.3934 no . .
H6B H33 3.2564 no . .
H6B H36A 3.4358 no . .
H6B H36B 2.3685 no . .
H6B H42 2.4130 no . .
H7A H8A 2.3460 no . .
H7A H8B 2.3594 no . .
H7A H36A 2.7585 no . .
H7A H36B 3.5074 no . .
H7B H8A 2.3582 no . .
H7B H8B 2.8610 no . .
H7B H36A 3.5554 no . .
H8A H9A 2.6916 no . .
H8A H36A 3.5636 no . .
H8B H9A 2.8731 no . .
H8B H9B 3.4067 no . .
H8B H15 3.4509 no . .
H8B H36A 2.1475 no . .
H8B H36B 3.5754 no . .
H8B H45A 2.8573 no . .
H8B H45C 3.0181 no . .
H9A H15 2.3222 no . .
H9B H15 3.2485 no . .
H13 H16B 2.7308 no . .
H13 H16C 2.7382 no . .
H13 H17A 2.3252 no . .
H13 H17B 3.3212 no . .
H13 H17C 3.3100 no . .
H15 H17B 2.7368 no . .
H15 H17C 2.7263 no . .
H16A H25A 3.5965 no . .
H16A H34A 2.4981 no . .
H16A H34B 3.1574 no . .
H16A H36A 3.3065 no . .
H16A H36B 3.3431 no . .
H16C H34A 3.5491 no . .
H16C H34B 3.5138 no . .
H16C H36A 3.5019 no . .
H16C H45C 3.2348 no . .
H17C H45A 3.5689 no . .
H18A H24 3.3645 no . .
H18B H24 2.3663 no . .
H22 H25B 2.7250 no . .
H22 H25C 2.7187 no . .
H22 H26B 2.7152 no . .
H22 H26C 2.7459 no . .
H24 H26A 2.3393 no . .
H24 H26B 3.3328 no . .
H24 H26C 3.3259 no . .
H27A H33 3.3523 no . .
H27B H33 2.3539 no . .
H31 H34A 3.5980 no . .
H31 H34B 2.7189 no . .
H31 H34C 2.7235 no . .
H31 H35A 2.3446 no . .
H31 H35B 3.3196 no . .
H31 H35C 3.3296 no . .
H31 H42 3.3243 no . .
H33 H35B 2.7278 no . .
H33 H35C 2.7156 no . .
H34A H36B 2.9771 no . .
H34B H36B 2.8142 no . .
H34B H42 3.4461 no . .
H35A H44A 3.4646 no . .
H35B H44A 3.3538 no . .
H36A H42 3.4861 no . .
H36A H45A 3.3652 no . .
H36A H45C 2.4097 no . .
H36B H42 2.3916 no . .
H40 H43A 3.5556 no . .
H40 H43B 2.6749 no . .
H40 H43C 2.6731 no . .
H40 H44A 3.5974 no . .
H40 H44B 2.7320 no . .
H40 H44C 2.7145 no . .
H42 H44A 2.3326 no . .
H42 H44B 3.3207 no . .
H42 H44C 3.3350 no . .
H43A H45A 3.1920 no . .
H43A H45B 2.2797 no . .
H43A H45C 3.5655 no . .
H43C H45B 2.8896 no . .
Tb1 H10 3.5498 no . .
O2 H5B 3.4963 no . 2_545
O2 H7A 3.4314 no . 2_545
O2 H7B 2.9751 no . 2_545
O2 H10 2.0721 no . .
O2 H11 3.1803 no . .
O3 H10 2.9258 no . .
O3 H11 2.7137 no . .
O4 H18A 3.3282 no . 2_555
O4 H26B 3.5875 no . 3_666
O5 H1A 3.5990 no . 2_545
O5 H1B 2.4170 no . 2_545
O5 H3A 3.5729 no . 2_545
O5 H3B 2.4804 no . 2_545
O5 H5B 3.0426 no . 2_545
O5 H7B 2.9308 no . 2_545
O5 H25A 2.6467 no . .
O5 H25B 3.5096 no . .
O5 H34A 3.5595 no . .
N5 H1A 3.5353 no . 3_666
N5 H1B 3.5614 no . 3_666
N5 H2A 2.7431 no . 3_666
N5 H11 2.5596 no . 4_555
N5 H17B 2.9084 no . .
N5 H34C 3.1760 no . 4_555
N5 H44B 2.9018 no . 3_566
C1 H10 3.5564 no . 2_555
C2 H15 3.1262 no . 3_666
C2 H17B 3.1872 no . 3_666
C5 H25B 3.2588 no . 2_555
C7 H10 3.5438 no . 2_555
C7 H18A 3.0879 no . 2_555
C8 H26B 3.1995 no . 3_666
C9 H9A 3.3710 no . 3_666
C10 H46B 3.0039 no . .
C11 H46B 3.1360 no . .
C12 H46B 3.3257 no . .
C12 H46C 3.3737 no . .
C13 H34B 3.1951 no . 3_566
C13 H44B 3.5686 no . 3_566
C13 H46B 3.3601 no . .
C13 H46C 3.3989 no . .
C14 H46B 3.2621 no . .
C15 H2A 3.5309 no . 3_666
C15 H2B 3.1165 no . 3_666
C15 H24 3.4772 no . 3_666
C15 H46B 3.0782 no . .
C16 H45B 3.4087 no . 3_566
C16 H45C 3.2240 no . 3_566
C17 H2A 3.2724 no . 3_666
C17 H24 3.0686 no . 3_666
C17 H31 3.0517 no . 3_566
C17 H40 3.1914 no . 4_565
C17 H44C 3.4571 no . 4_565
C18 H7A 3.0099 no . 2_545
C19 H6A 2.7419 no . 2_545
C19 H7A 3.2236 no . 2_545
C20 H5B 3.3101 no . 2_545
C20 H6A 2.8784 no . 2_545
C20 H7A 3.4871 no . 2_545
C20 H7B 3.2612 no . 2_545
C20 H10 3.0018 no . .
C21 H5A 3.0678 no . 2_545
C21 H5B 3.1456 no . 2_545
C21 H6A 3.1172 no . 2_545
C21 H10 3.4068 no . .
C22 H5A 3.0634 no . 2_545
C22 H6A 3.1510 no . 2_545
C22 H27B 3.4406 no . 4_555
C23 H6A 2.9910 no . 2_545
C23 H15 3.2536 no . 3_666
C24 H6A 2.7692 no . 2_545
C24 H15 2.9368 no . 3_666
C24 H17C 3.2378 no . 3_666
C25 H5A 3.3557 no . 2_545
C25 H5B 3.2652 no . 2_545
C25 H10 3.0732 no . .
C25 H33 3.5432 no . 4_555
C25 H35C 3.0374 no . 4_555
C25 H46A 3.1443 no . .
C25 H46B 3.2120 no . .
C25 H46C 3.3090 no . .
C26 H8A 3.4358 no . 3_666
C26 H15 3.5131 no . 3_666
C26 H27B 3.5333 no . 4_555
C26 H35B 3.5302 no . 2_545
C26 H44C 3.5990 no . 2_545
C26 H45A 3.2644 no . 3_666
C27 H22 3.0811 no . 4_454
C28 H22 3.3059 no . 4_454
C28 H46A 3.0542 no . 4_454
C29 H11 3.4540 no . .
C29 H46A 3.0840 no . 4_454
C30 H46A 3.1600 no . 4_454
C31 H17A 3.0775 no . 3_566
C31 H46A 3.2429 no . 4_454
C31 H46C 3.4693 no . 4_454
C32 H25B 3.2406 no . 4_454
C32 H46A 3.2661 no . 4_454
C33 H22 3.2132 no . 4_454
C33 H25B 3.1161 no . 4_454
C33 H46A 3.1478 no . 4_454
C34 H11 3.5581 no . .
C34 H13 3.5896 no . 3_566
C34 H45B 3.2773 no . 3_566
C34 H45C 3.5829 no . 3_566
C35 H4A 3.1949 no . 3_565
C35 H25B 3.0534 no . 4_454
C35 H26C 3.5807 no . 2_555
C37 H16B 3.3163 no . 3_566
C37 H16C 3.4082 no . 3_566
C38 H16B 3.0707 no . 3_566
C38 H16C 3.4653 no . 3_566
C38 H18A 3.3412 no . 2_555
C38 H18B 3.2850 no . 2_555
C39 H16B 2.8861 no . 3_566
C39 H18B 2.9804 no . 2_555
C40 H16B 2.9029 no . 3_566
C40 H17C 3.0902 no . 4_464
C40 H18B 3.3769 no . 2_555
C40 H24 3.2888 no . 2_555
C41 H13 3.2641 no . 3_566
C41 H16B 3.1548 no . 3_566
C41 H17C 3.3692 no . 4_464
C41 H24 3.1306 no . 2_555
C42 H13 3.0841 no . 3_566
C42 H16B 3.3337 no . 3_566
C42 H24 3.4553 no . 2_555
C43 H3A 3.4974 no . 2_555
C43 H18B 3.2477 no . 2_555
C44 H13 3.4101 no . 3_566
C44 H17C 3.3356 no . 4_464
C44 H26A 3.2823 no . 2_555
C44 H34C 3.2927 no . 2_455
C44 H46C 3.4032 no . 3_566
C45 H16B 3.5498 no . 3_566
C45 H16C 3.3095 no . 3_566
C45 H26A 3.5580 no . 3_666
C45 H34B 3.3352 no . 3_566
C45 H34C 3.4889 no . 3_566
C46 H1A 3.3253 no . 3_666
C46 H25C 2.4418 no . .
C46 H44B 3.0346 no . 3_566
C47 H1A 3.1631 no . 3_666
C47 H2A 3.0861 no . 3_666
C47 H11 3.0627 no . 4_555
C47 H17B 3.2622 no . .
C47 H34C 3.2774 no . 4_555
C47 H44B 2.6748 no . 3_566
H1A O5 3.5990 no . 2_555
H1A N5 3.5353 no . 3_666
H1A C46 3.3253 no . 3_666
H1A C47 3.1631 no . 3_666
H1A H46A 3.3613 no . 3_666
H1A H46B 2.9285 no . 3_666
H1B O5 2.4170 no . 2_555
H1B N5 3.5614 no . 3_666
H1B H10 2.5828 no . 2_555
H1B H11 2.8213 no . 2_555
H2A N5 2.7431 no . 3_666
H2A C15 3.5309 no . 3_666
H2A C17 3.2724 no . 3_666
H2A C47 3.0861 no . 3_666
H2A H15 3.0704 no . 3_666
H2A H17B 2.3891 no . 3_666
H2A O6B 3.5367 no . 2_555
H2B C15 3.1165 no . 3_666
H2B H9A 3.4682 no . 3_666
H2B H15 2.3480 no . 3_666
H2B H17B 3.1422 no . 3_666
H3A O5 3.5729 no . 2_555
H3A C43 3.4974 no . 2_545
H3A H43A 3.3801 no . 2_545
H3A H43B 2.8059 no . 2_545
H3A O6A 2.9852 no . 2_555
H3A O6B 3.3859 no . 2_555
H3B O5 2.4804 no . 2_555
H3B H10 2.7281 no . 2_555
H3B H11 2.9925 no . 2_555
H3B O6A 3.2702 no . 2_555
H4A C35 3.1949 no . 3_565
H4A H25B 3.2500 no . 2_555
H4A H26C 3.3502 no . 4_454
H4A H33 3.3879 no . 3_565
H4A H35B 2.7415 no . 3_565
H4A H35C 2.7636 no . 3_565
H4B H7A 3.4898 no . 2_545
H4B H26B 3.3241 no . 4_454
H4B H26C 3.3923 no . 4_454
H5A C21 3.0678 no . 2_555
H5A C22 3.0634 no . 2_555
H5A C25 3.3557 no . 2_555
H5A H22 3.1587 no . 2_555
H5A H25B 2.7546 no . 2_555
H5A H33 2.9763 no . 3_565
H5B O2 3.4963 no . 2_555
H5B O5 3.0426 no . 2_555
H5B C20 3.3101 no . 2_555
H5B C21 3.1456 no . 2_555
H5B C25 3.2652 no . 2_555
H5B H10 2.7989 no . 2_555
H5B H25A 3.3319 no . 2_555
H5B H25B 2.8297 no . 2_555
H6A C19 2.7419 no . 2_555
H6A C20 2.8784 no . 2_555
H6A C21 3.1172 no . 2_555
H6A C22 3.1510 no . 2_555
H6A C23 2.9910 no . 2_555
H6A C24 2.7692 no . 2_555
H6A H18A 3.4450 no . 2_555
H6A H24 3.2396 no . 2_555
H7A O2 3.4314 no . 2_555
H7A C18 3.0099 no . 2_555
H7A C19 3.2236 no . 2_555
H7A C20 3.4871 no . 2_555
H7A H4B 3.4898 no . 2_555
H7A H18A 2.2129 no . 2_555
H7A H18B 3.3485 no . 2_555
H7B O2 2.9751 no . 2_555
H7B O5 2.9308 no . 2_555
H7B C20 3.2612 no . 2_555
H7B H10 2.5803 no . 2_555
H7B H18A 3.1578 no . 2_555
H8A C26 3.4358 no . 3_666
H8A H26B 2.4710 no . 3_666
H8A H27A 3.2667 no . 2_555
H8B H26B 3.0376 no . 3_666
H9A C9 3.3710 no . 3_666
H9A H2B 3.4682 no . 3_666
H9A H9A 2.8781 no . 3_666
H9A H9B 2.9459 no . 3_666
H9B H9A 2.9459 no . 3_666
H9B H15 3.4963 no . 3_666
H9B H46B 3.3699 no . .
H10 Tb1 3.5498 no . .
H10 O2 2.0721 no . .
H10 O3 2.9258 no . .
H10 C1 3.5564 no . 2_545
H10 C7 3.5438 no . 2_545
H10 C20 3.0018 no . .
H10 C21 3.4068 no . .
H10 C25 3.0732 no . .
H10 H1B 2.5828 no . 2_545
H10 H3B 2.7281 no . 2_545
H10 H5B 2.7989 no . 2_545
H10 H7B 2.5803 no . 2_545
H10 H25A 2.3259 no . .
H10 H25B 3.2627 no . .
H10 O6A 3.3473 no . .
H11 O2 3.1803 no . .
H11 O3 2.7137 no . .
H11 N5 2.5596 no . 4_454
H11 C29 3.4540 no . .
H11 C34 3.5581 no . .
H11 C47 3.0627 no . 4_454
H11 H1B 2.8213 no . 2_545
H11 H3B 2.9925 no . 2_545
H11 H25A 3.0000 no . .
H11 H34A 2.8781 no . .
H11 O6A 2.5343 no . .
H11 O6B 3.0681 no . .
H13 C34 3.5896 no . 3_566
H13 C41 3.2641 no . 3_566
H13 C42 3.0841 no . 3_566
H13 C44 3.4101 no . 3_566
H13 H31 3.3604 no . 3_566
H13 H34B 2.6847 no . 3_566
H13 H42 2.9914 no . 3_566
H13 H44A 3.2555 no . 3_566
H13 H44B 3.1635 no . 3_566
H15 C2 3.1262 no . 3_666
H15 C23 3.2536 no . 3_666
H15 C24 2.9368 no . 3_666
H15 C26 3.5131 no . 3_666
H15 H2A 3.0704 no . 3_666
H15 H2B 2.3480 no . 3_666
H15 H9B 3.4963 no . 3_666
H15 H24 2.7691 no . 3_666
H15 H26A 3.2983 no . 3_666
H15 H26B 3.3881 no . 3_666
H15 H46B 3.5497 no . .
H16A H45B 3.2582 no . 3_566
H16A H45C 3.3287 no . 3_566
H16B C37 3.3163 no . 3_566
H16B C38 3.0707 no . 3_566
H16B C39 2.8861 no . 3_566
H16B C40 2.9029 no . 3_566
H16B C41 3.1548 no . 3_566
H16B C42 3.3337 no . 3_566
H16B C45 3.5498 no . 3_566
H16B H40 3.3307 no . 3_566
H16B H43C 3.3639 no . 3_566
H16B H45B 3.1592 no . 3_566
H16B H45C 3.2475 no . 3_566
H16B H46C 3.3863 no . .
H16C C37 3.4082 no . 3_566
H16C C38 3.4653 no . 3_566
H16C C45 3.3095 no . 3_566
H16C H16C 2.7942 no . 3_566
H16C H36A 3.5222 no . 3_566
H16C H45B 3.2364 no . 3_566
H16C H45C 2.6079 no . 3_566
H17A C31 3.0775 no . 3_566
H17A H31 2.1785 no . 3_566
H17A H34B 3.2853 no . 3_566
H17A H35A 3.3016 no . 3_566
H17A H40 3.0560 no . 4_565
H17A H44A 3.4108 no . 3_566
H17A H44C 3.5956 no . 4_565
H17B N5 2.9084 no . .
H17B C2 3.1872 no . 3_666
H17B C47 3.2622 no . .
H17B H2A 2.3891 no . 3_666
H17B H2B 3.1422 no . 3_666
H17B H18B 3.0344 no . 3_666
H17B H24 3.0458 no . 3_666
H17B H40 3.3254 no . 4_565
H17B H43B 3.4155 no . 4_565
H17B O6B 3.3750 no . 4_555
H17C C24 3.2378 no . 3_666
H17C C40 3.0902 no . 4_565
H17C C41 3.3692 no . 4_565
H17C C44 3.3356 no . 4_565
H17C H18B 3.4177 no . 3_666
H17C H24 2.3555 no . 3_666
H17C H26A 3.1373 no . 3_666
H17C H31 3.1568 no . 3_566
H17C H40 2.6906 no . 4_565
H17C H44C 2.5671 no . 4_565
H18A O4 3.3282 no . 2_545
H18A C7 3.0879 no . 2_545
H18A C38 3.3412 no . 2_545
H18A H6A 3.4450 no . 2_545
H18A H7A 2.2129 no . 2_545
H18A H7B 3.1578 no . 2_545
H18B C38 3.2850 no . 2_545
H18B C39 2.9804 no . 2_545
H18B C40 3.3769 no . 2_545
H18B C43 3.2477 no . 2_545
H18B H7A 3.3485 no . 2_545
H18B H17B 3.0344 no . 3_666
H18B H17C 3.4177 no . 3_666
H18B H43A 3.4729 no . 2_545
H18B H43B 2.7853 no . 2_545
H22 C27 3.0811 no . 4_555
H22 C28 3.3059 no . 4_555
H22 C33 3.2132 no . 4_555
H22 H5A 3.1587 no . 2_545
H22 H27A 2.8878 no . 4_555
H22 H27B 2.6216 no . 4_555
H22 H33 2.9002 no . 4_555
H22 H46A 3.0650 no . .
H24 C15 3.4772 no . 3_666
H24 C17 3.0686 no . 3_666
H24 C40 3.2888 no . 2_545
H24 C41 3.1306 no . 2_545
H24 C42 3.4553 no . 2_545
H24 H6A 3.2396 no . 2_545
H24 H15 2.7691 no . 3_666
H24 H17B 3.0458 no . 3_666
H24 H17C 2.3555 no . 3_666
H24 H40 3.5746 no . 2_545
H24 H44C 3.1663 no . 2_545
H25A O5 2.6467 no . .
H25A H5B 3.3319 no . 2_545
H25A H10 2.3259 no . .
H25A H11 3.0000 no . .
H25A H35C 3.3043 no . 4_555
H25B O5 3.5096 no . .
H25B C5 3.2588 no . 2_545
H25B C32 3.2406 no . 4_555
H25B C33 3.1161 no . 4_555
H25B C35 3.0534 no . 4_555
H25B H4A 3.2500 no . 2_545
H25B H5A 2.7546 no . 2_545
H25B H5B 2.8297 no . 2_545
H25B H10 3.2627 no . .
H25B H33 2.7759 no . 4_555
H25B H35B 3.5626 no . 4_555
H25B H35C 2.2281 no . 4_555
H25B H46A 3.3358 no . .
H25C C46 2.4418 no . .
H25C H35C 3.2042 no . 4_555
H25C H46A 2.2777 no . .
H25C H46B 2.2769 no . .
H25C H46C 2.3707 no . .
H26A C44 3.2823 no . 2_545
H26A C45 3.5580 no . 3_666
H26A H15 3.2983 no . 3_666
H26A H17C 3.1373 no . 3_666
H26A H44A 3.1805 no . 2_545
H26A H44C 2.6737 no . 2_545
H26A H45A 2.6473 no . 3_666
H26B O4 3.5875 no . 3_666
H26B C8 3.1995 no . 3_666
H26B H4B 3.3241 no . 4_555
H26B H8A 2.4710 no . 3_666
H26B H8B 3.0376 no . 3_666
H26B H15 3.3881 no . 3_666
H26B H27A 3.1775 no . 4_555
H26B H27B 3.4129 no . 4_555
H26B H45A 3.0204 no . 3_666
H26C C35 3.5807 no . 2_545
H26C H4A 3.3502 no . 4_555
H26C H4B 3.3923 no . 4_555
H26C H27A 3.4745 no . 4_555
H26C H27B 2.9466 no . 4_555
H26C H33 3.5165 no . 2_545
H26C H35B 2.6677 no . 2_545
H27A H8A 3.2667 no . 2_545
H27A H22 2.8878 no . 4_454
H27A H26B 3.1775 no . 4_454
H27A H26C 3.4745 no . 4_454
H27A H46A 3.5627 no . 4_454
H27B C22 3.4406 no . 4_454
H27B C26 3.5333 no . 4_454
H27B H22 2.6216 no . 4_454
H27B H26B 3.4129 no . 4_454
H27B H26C 2.9466 no . 4_454
H27B H33 3.1726 no . 3_565
H31 C17 3.0517 no . 3_566
H31 H13 3.3604 no . 3_566
H31 H17A 2.1785 no . 3_566
H31 H17C 3.1568 no . 3_566
H31 H40 2.9700 no . 2_445
H33 C25 3.5432 no . 4_454
H33 H4A 3.3879 no . 3_565
H33 H5A 2.9763 no . 3_565
H33 H22 2.9002 no . 4_454
H33 H25B 2.7759 no . 4_454
H33 H26C 3.5165 no . 2_555
H33 H27B 3.1726 no . 3_565
H34A O5 3.5595 no . .
H34A H11 2.8781 no . .
H34A H45B 3.1677 no . 3_566
H34B C13 3.1951 no . 3_566
H34B C45 3.3352 no . 3_566
H34B H13 2.6847 no . 3_566
H34B H17A 3.2853 no . 3_566
H34B H45A 3.3550 no . 3_566
H34B H45B 3.1190 no . 3_566
H34B H45C 2.9831 no . 3_566
H34C N5 3.1760 no . 4_454
H34C C44 3.2927 no . 2_445
H34C C45 3.4889 no . 3_566
H34C C47 3.2774 no . 4_454
H34C H44B 2.9531 no . 2_445
H34C H44C 2.7600 no . 2_445
H34C H45A 3.3428 no . 3_566
H34C H45B 2.9925 no . 3_566
H34C H45C 3.5871 no . 3_566
H35A H17A 3.3016 no . 3_566
H35A H40 3.2752 no . 2_445
H35A H43C 3.3510 no . 2_445
H35B C26 3.5302 no . 2_555
H35B H4A 2.7415 no . 3_565
H35B H25B 3.5626 no . 4_454
H35B H26C 2.6677 no . 2_555
H35C C25 3.0374 no . 4_454
H35C H4A 2.7636 no . 3_565
H35C H25A 3.3043 no . 4_454
H35C H25B 2.2281 no . 4_454
H35C H25C 3.2042 no . 4_454
H35C O6A 3.4441 no . 4_454
H36A H16C 3.5222 no . 3_566
H40 C17 3.1914 no . 4_464
H40 H16B 3.3307 no . 3_566
H40 H17A 3.0560 no . 4_464
H40 H17B 3.3254 no . 4_464
H40 H17C 2.6906 no . 4_464
H40 H24 3.5746 no . 2_555
H40 H31 2.9700 no . 2_455
H40 H35A 3.2752 no . 2_455
H40 H46C 3.4274 no . 3_566
H42 H13 2.9914 no . 3_566
H43A H3A 3.3801 no . 2_555
H43A H18B 3.4729 no . 2_555
H43A O6A 3.5983 no . 3_566
H43B H3A 2.8059 no . 2_555
H43B H17B 3.4155 no . 4_464
H43B H18B 2.7853 no . 2_555
H43B O6B 3.3093 no . 1_565
H43C H16B 3.3639 no . 3_566
H43C H35A 3.3510 no . 2_455
H43C O6A 2.6739 no . 3_566
H43C O6B 3.3177 no . 3_566
H44A H13 3.2555 no . 3_566
H44A H17A 3.4108 no . 3_566
H44A H26A 3.1805 no . 2_555
H44B N5 2.9018 no . 3_566
H44B C13 3.5686 no . 3_566
H44B C46 3.0346 no . 3_566
H44B C47 2.6748 no . 3_566
H44B H13 3.1635 no . 3_566
H44B H34C 2.9531 no . 2_455
H44B H46C 2.4829 no . 3_566
H44C C17 3.4571 no . 4_464
H44C C26 3.5990 no . 2_555
H44C H17A 3.5956 no . 4_464
H44C H17C 2.5671 no . 4_464
H44C H24 3.1663 no . 2_555
H44C H26A 2.6737 no . 2_555
H44C H34C 2.7600 no . 2_455
H44C H45A 3.3385 no . 4_464
H45A C26 3.2644 no . 3_666
H45A H26A 2.6473 no . 3_666
H45A H26B 3.0204 no . 3_666
H45A H34B 3.3550 no . 3_566
H45A H34C 3.3428 no . 3_566
H45A H44C 3.3385 no . 4_565
H45B C16 3.4087 no . 3_566
H45B C34 3.2773 no . 3_566
H45B H16A 3.2582 no . 3_566
H45B H16B 3.1592 no . 3_566
H45B H16C 3.2364 no . 3_566
H45B H34A 3.1677 no . 3_566
H45B H34B 3.1190 no . 3_566
H45B H34C 2.9925 no . 3_566
H45C C16 3.2240 no . 3_566
H45C C34 3.5829 no . 3_566
H45C H16A 3.3287 no . 3_566
H45C H16B 3.2475 no . 3_566
H45C H16C 2.6079 no . 3_566
H45C H34B 2.9831 no . 3_566
H45C H34C 3.5871 no . 3_566
H46A C25 3.1443 no . .
H46A C28 3.0542 no . 4_555
H46A C29 3.0840 no . 4_555
H46A C30 3.1600 no . 4_555
H46A C31 3.2429 no . 4_555
H46A C32 3.2661 no . 4_555
H46A C33 3.1478 no . 4_555
H46A H1A 3.3613 no . 3_666
H46A H22 3.0650 no . .
H46A H25B 3.3358 no . .
H46A H25C 2.2777 no . .
H46A H27A 3.5627 no . 4_555
H46B C10 3.0039 no . .
H46B C11 3.1360 no . .
H46B C12 3.3257 no . .
H46B C13 3.3601 no . .
H46B C14 3.2621 no . .
H46B C15 3.0782 no . .
H46B C25 3.2120 no . .
H46B H1A 2.9285 no . 3_666
H46B H9B 3.3699 no . .
H46B H15 3.5497 no . .
H46B H25C 2.2769 no . .
H46C C12 3.3737 no . .
H46C C13 3.3989 no . .
H46C C25 3.3090 no . .
H46C C31 3.4693 no . 4_555
H46C C44 3.4032 no . 3_566
H46C H16B 3.3863 no . .
H46C H25C 2.3707 no . .
H46C H40 3.4274 no . 3_566
H46C H44B 2.4829 no . 3_566
O6A H3A 2.9852 no . 2_545
O6A H3B 3.2702 no . 2_545
O6A H10 3.3473 no . .
O6A H11 2.5343 no . .
O6A H35C 3.4441 no . 4_555
O6A H43A 3.5983 no . 3_566
O6A H43C 2.6739 no . 3_566
O6B H2A 3.5367 no . 2_545
O6B H3A 3.3859 no . 2_545
O6B H11 3.0681 no . .
O6B H17B 3.3750 no . 4_454
O6B H43B 3.3093 no . 1_545
O6B H43C 3.3177 no . 3_566

#==============================================================================
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
O5 H10 O2 . . . 2.721(8) 0.670 2.072 163.7 no
O5 H11 O6A . . . 2.808(17) 0.788 2.534 102.2 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
#==============================================================================
_exptl_crystal_preparation       Luminescent
