# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Science
# This journal is © The Royal Society of Chemistry and Owner Societies 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_exp_910
_audit_creation_date             2013-09-02
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H18 N9 O9 Sm, H2 O'
_chemical_formula_sum            'C21 H20 N9 O10 Sm'
_chemical_formula_weight         708.81
_chemical_melting_point          ?
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.0157(7)
_cell_length_b                   21.542(4)
_cell_length_c                   18.412(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.247(13)
_cell_angle_gamma                90.00
_cell_volume                     2384.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    101.8
_cell_measurement_theta_max      29.1018
_cell_measurement_theta_min      3.0411
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10193
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9831   77.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9831   37.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9831  -37.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9831   37.0000  150.0000 32
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0463904000
_diffrn_orient_matrix_UB_12      -0.0302616000
_diffrn_orient_matrix_UB_13      0.0015152000
_diffrn_orient_matrix_UB_21      0.0193031000
_diffrn_orient_matrix_UB_22      0.0014409000
_diffrn_orient_matrix_UB_23      -0.0377710000
_diffrn_orient_matrix_UB_31      0.1066945000
_diffrn_orient_matrix_UB_32      0.0129100000
_diffrn_orient_matrix_UB_33      0.0077944000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3540
_reflns_number_total             4699
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.820
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.6504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.38658(5) 0.283553(17) 0.224339(17) 0.01275(11) Uani 1 1 d D . .
N8 N 0.8393(8) 0.0783(3) 0.1360(3) 0.0175(13) Uani 1 1 d . . .
H8 H 0.9591 0.0641 0.1182 0.021 Uiso 1 1 calc R . .
N11 N 0.7941(8) 0.1404(3) 0.1207(3) 0.0166(13) Uani 1 1 d . . .
C12 C 0.6988(9) 0.3780(3) 0.1327(3) 0.0122(14) Uani 1 1 d . . .
N18 N 0.8643(7) 0.4166(3) 0.1244(3) 0.0142(12) Uani 1 1 d . . .
C19 C 0.7236(9) 0.0374(3) 0.1745(3) 0.0137(14) Uani 1 1 d . . .
N20 N 0.8680(8) 0.4503(3) 0.0607(3) 0.0201(13) Uani 1 1 d . . .
H20 H 0.9737 0.4770 0.0578 0.024 Uiso 1 1 calc R . .
C22 C 0.4847(9) 0.1271(3) 0.1982(3) 0.0109(14) Uani 1 1 d . . .
C23 C 0.2042(10) 0.3557(4) -0.0313(4) 0.0271(18) Uani 1 1 d . . .
H23 H 0.0950 0.3481 -0.0673 0.033 Uiso 1 1 calc R . .
C24 C 0.5294(9) 0.0645(3) 0.2090(3) 0.0150(15) Uani 1 1 d . . .
C25 C 0.3732(11) 0.3965(4) -0.0435(4) 0.034(2) Uani 1 1 d . . .
H25 H 0.3794 0.4180 -0.0871 0.041 Uiso 1 1 calc R . .
C27 C 0.5359(10) 0.4046(4) 0.0119(3) 0.0215(16) Uani 1 1 d . . .
C30 C 0.5224(9) 0.3726(3) 0.0766(3) 0.0175(15) Uani 1 1 d . . .
C36 C 0.7248(11) 0.4463(4) 0.0025(4) 0.0266(18) Uani 1 1 d . . .
C37 C 0.1971(10) 0.3254(3) 0.0360(3) 0.0207(16) Uani 1 1 d . . .
H37 H 0.0787 0.2988 0.0438 0.025 Uiso 1 1 calc R . .
O1 O 0.5610(6) 0.2204(2) 0.1367(2) 0.0185(10) Uani 1 1 d . . .
O2 O 0.1683(6) 0.2726(2) 0.3302(2) 0.0184(11) Uani 1 1 d . . .
O3 O 0.6929(6) 0.3432(2) 0.1902(2) 0.0141(10) Uani 1 1 d . . .
O4 O 0.7028(6) 0.2306(2) 0.2988(3) 0.0265(12) Uani 1 1 d D . .
O O 0.7837(7) -0.0178(2) 0.1810(2) 0.0207(11) Uani 1 1 d . . .
O6 O 0.0231(6) 0.2597(2) 0.1733(3) 0.0210(11) Uani 1 1 d D . .
O2AA O 0.2087(7) 0.3861(2) 0.2242(2) 0.0176(11) Uani 1 1 d D . .
N9 N 0.5214(7) 0.3512(3) 0.3368(3) 0.0158(12) Uani 1 1 d . . .
N N 0.3171(8) 0.1580(3) 0.2316(3) 0.0172(13) Uani 1 1 d . . .
O0AA O 0.7553(7) 0.4756(3) -0.0550(2) 0.0308(13) Uani 1 1 d . . .
C14 C 0.3831(9) 0.3506(3) 0.3925(3) 0.0120(13) Uani 1 1 d . . .
C15 C 0.1826(10) 0.1237(3) 0.2706(3) 0.0174(16) Uani 1 1 d . . .
H15 H 0.0643 0.1433 0.2922 0.021 Uiso 1 1 calc R . .
C16 C 0.6179(9) 0.1640(3) 0.1497(3) 0.0105(14) Uani 1 1 d . . .
C C 0.4145(9) 0.3887(3) 0.4529(3) 0.0136(14) Uani 1 1 d . . .
C1AA C 0.2089(10) 0.0591(3) 0.2813(3) 0.0200(16) Uani 1 1 d . . .
H1AA H 0.1074 0.0367 0.3077 0.024 Uiso 1 1 calc R . .
O5AA O 0.2485(6) 0.4239(2) 0.5627(2) 0.0196(11) Uani 1 1 d . . .
N6AA N 0.0912(7) 0.3441(3) 0.4992(3) 0.0155(12) Uani 1 1 d . . .
H6AA H -0.0012 0.3406 0.5335 0.019 Uiso 1 1 calc R . .
N7AA N 0.0560(8) 0.3039(3) 0.4404(3) 0.0173(13) Uani 1 1 d . . .
C8AA C 0.2473(9) 0.3870(3) 0.5096(3) 0.0157(15) Uani 1 1 d . . .
C9AA C 0.6983(9) 0.3888(3) 0.3428(3) 0.0161(15) Uani 1 1 d . . .
H9AA H 0.7971 0.3890 0.3052 0.019 Uiso 1 1 calc R . .
C0BA C 0.7436(9) 0.4279(3) 0.4027(3) 0.0157(15) Uani 1 1 d . . .
H0BA H 0.8700 0.4528 0.4050 0.019 Uiso 1 1 calc R . .
N3AA N 0.3527(7) 0.3329(3) 0.0898(3) 0.0160(13) Uani 1 1 d . . .
C1BA C 0.5986(9) 0.4283(3) 0.4569(3) 0.0146(14) Uani 1 1 d . . .
H1BA H 0.6209 0.4548 0.4964 0.018 Uiso 1 1 calc R . .
C4AA C 0.1945(9) 0.3072(3) 0.3875(3) 0.0161(15) Uani 1 1 d . . .
O1AA O -0.3240(9) 0.2343(3) 0.4618(4) 0.063(2) Uani 1 1 d D . .
C0AA C 0.3886(9) 0.0300(3) 0.2517(3) 0.0182(15) Uani 1 1 d . . .
H0AA H 0.4152 -0.0119 0.2601 0.022 Uiso 1 1 calc R . .
H4A H 0.677(5) 0.219(3) 0.3417(14) 0.027 Uiso 1 1 d D . .
H4B H 0.831(4) 0.247(2) 0.299(2) 0.027 Uiso 1 1 d D . .
H6A H -0.025(5) 0.2239(8) 0.162(3) 0.027 Uiso 1 1 d D . .
H6B H -0.085(4) 0.2853(12) 0.170(3) 0.027 Uiso 1 1 d D . .
H2AA H 0.133(8) 0.4006(14) 0.1883(16) 0.027 Uiso 1 1 d D . .
H2AB H 0.245(8) 0.4150(12) 0.253(2) 0.027 Uiso 1 1 d D . .
H1AB H -0.343(9) 0.228(3) 0.5064(10) 0.027 Uiso 1 1 d D . .
H1AC H -0.213(7) 0.258(3) 0.457(3) 0.027 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm1 0.00929(16) 0.01223(18) 0.01685(18) -0.00051(17) 0.00210(11) 0.00018(17)
N8 0.015(3) 0.022(4) 0.016(3) -0.002(3) 0.005(2) 0.010(3)
N11 0.014(3) 0.014(3) 0.022(3) 0.006(3) 0.003(2) 0.000(3)
C12 0.010(3) 0.010(4) 0.017(3) -0.004(3) -0.001(2) 0.007(3)
N18 0.013(2) 0.018(3) 0.012(3) 0.007(3) -0.002(2) -0.003(3)
C19 0.014(3) 0.012(4) 0.014(3) -0.005(3) -0.001(3) 0.002(3)
N20 0.022(3) 0.018(3) 0.020(3) 0.009(3) -0.003(2) -0.010(3)
C22 0.008(3) 0.012(4) 0.013(3) -0.001(3) -0.001(2) 0.003(3)
C23 0.028(4) 0.031(5) 0.021(4) 0.003(4) -0.009(3) -0.006(4)
C24 0.013(3) 0.019(4) 0.012(3) -0.004(3) -0.003(2) 0.006(3)
C25 0.043(4) 0.025(5) 0.033(5) 0.013(4) -0.012(4) -0.008(4)
C27 0.018(3) 0.024(4) 0.023(4) 0.007(3) -0.003(3) -0.006(3)
C30 0.013(3) 0.020(4) 0.020(4) 0.002(3) -0.001(3) 0.002(3)
C36 0.030(4) 0.024(5) 0.025(4) 0.006(4) -0.011(3) -0.006(4)
C37 0.022(3) 0.019(4) 0.021(4) -0.005(3) 0.001(3) 0.002(3)
O1 0.017(2) 0.013(3) 0.026(3) 0.002(2) 0.0043(18) 0.005(2)
O2 0.015(2) 0.018(3) 0.022(2) -0.003(2) 0.0048(18) -0.003(2)
O3 0.013(2) 0.014(3) 0.015(2) 0.003(2) -0.0009(17) 0.002(2)
O4 0.012(2) 0.019(3) 0.048(3) -0.004(3) -0.006(2) 0.000(2)
O 0.029(2) 0.012(3) 0.022(3) 0.001(2) 0.0038(19) 0.007(2)
O6 0.010(2) 0.017(3) 0.036(3) 0.000(3) -0.001(2) 0.002(2)
O2AA 0.018(2) 0.017(3) 0.018(3) -0.001(2) -0.0053(18) 0.002(2)
N9 0.014(2) 0.014(3) 0.020(3) 0.002(3) 0.003(2) 0.001(3)
N 0.017(3) 0.020(3) 0.015(3) -0.001(3) 0.000(2) -0.002(3)
O0AA 0.033(3) 0.035(3) 0.024(3) 0.019(3) -0.011(2) -0.012(3)
C14 0.011(3) 0.009(3) 0.017(3) 0.003(3) 0.001(2) 0.003(3)
C15 0.016(3) 0.022(4) 0.014(3) 0.006(3) 0.003(3) 0.005(3)
C16 0.011(3) 0.011(4) 0.010(3) 0.000(3) 0.000(2) 0.002(3)
C 0.011(3) 0.011(4) 0.019(3) 0.007(3) 0.002(2) 0.001(3)
C1AA 0.022(3) 0.025(4) 0.013(3) 0.003(3) 0.007(3) -0.008(3)
O5AA 0.019(2) 0.026(3) 0.014(2) -0.004(2) 0.0036(18) -0.004(2)
N6AA 0.015(2) 0.020(3) 0.012(3) 0.001(3) 0.011(2) -0.005(3)
N7AA 0.019(3) 0.017(3) 0.016(3) 0.001(3) 0.006(2) 0.001(3)
C8AA 0.017(3) 0.019(4) 0.011(3) 0.004(3) -0.001(3) 0.000(3)
C9AA 0.018(3) 0.016(4) 0.015(3) 0.010(3) 0.000(3) 0.001(3)
C0BA 0.012(3) 0.016(4) 0.019(3) 0.002(3) -0.001(3) -0.005(3)
N3AA 0.010(2) 0.016(3) 0.022(3) -0.002(3) -0.002(2) 0.001(3)
C1BA 0.018(3) 0.015(4) 0.010(3) 0.002(3) -0.002(2) 0.003(3)
C4AA 0.018(3) 0.014(4) 0.017(3) 0.000(3) 0.002(3) -0.002(3)
O1AA 0.038(3) 0.055(5) 0.096(5) 0.039(4) -0.012(4) -0.026(3)
C0AA 0.027(3) 0.014(4) 0.014(3) 0.002(3) 0.002(3) 0.000(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.385(4) . ?
Sm1 O2 2.404(4) . ?
Sm1 O3 2.352(4) . ?
Sm1 O4 2.568(4) . ?
Sm1 O6 2.402(4) . ?
Sm1 O2AA 2.455(4) . ?
Sm1 N9 2.634(5) . ?
Sm1 N 2.741(6) . ?
Sm1 N3AA 2.696(5) . ?
N8 H8 0.8600 . ?
N8 N11 1.390(8) . ?
N8 C19 1.342(8) . ?
N11 C16 1.308(7) . ?
C12 N18 1.311(7) . ?
C12 C30 1.456(7) . ?
C12 O3 1.300(7) . ?
N18 N20 1.380(7) . ?
C19 C24 1.472(8) . ?
C19 O 1.247(8) . ?
N20 H20 0.8600 . ?
N20 C36 1.352(7) . ?
C22 C24 1.388(9) . ?
C22 N 1.373(7) . ?
C22 C16 1.458(8) . ?
C23 H23 0.9300 . ?
C23 C25 1.369(9) . ?
C23 C37 1.401(9) . ?
C24 C0AA 1.394(8) . ?
C25 H25 0.9300 . ?
C25 C27 1.395(8) . ?
C27 C30 1.382(9) . ?
C27 C36 1.464(9) . ?
C30 N3AA 1.361(8) . ?
C36 O0AA 1.251(8) . ?
C37 H37 0.9300 . ?
C37 N3AA 1.347(7) . ?
O1 C16 1.281(7) . ?
O2 C4AA 1.296(7) . ?
O4 H4A 0.851(10) . ?
O4 H4B 0.844(10) . ?
O6 H6A 0.847(10) . ?
O6 H6B 0.852(10) . ?
O2AA H2AA 0.848(10) . ?
O2AA H2AB 0.846(10) . ?
N9 C14 1.346(7) . ?
N9 C9AA 1.337(7) . ?
N C15 1.327(8) . ?
C14 C 1.389(9) . ?
C14 C4AA 1.470(8) . ?
C15 H15 0.9300 . ?
C15 C1AA 1.414(9) . ?
C C8AA 1.478(8) . ?
C C1BA 1.398(8) . ?
C1AA H1AA 0.9300 . ?
C1AA C0AA 1.380(8) . ?
O5AA C8AA 1.260(7) . ?
N6AA H6AA 0.8600 . ?
N6AA N7AA 1.397(7) . ?
N6AA C8AA 1.326(8) . ?
N7AA C4AA 1.308(7) . ?
C9AA H9AA 0.9300 . ?
C9AA C0BA 1.407(9) . ?
C0BA H0BA 0.9300 . ?
C0BA C1BA 1.351(8) . ?
C1BA H1BA 0.9300 . ?
O1AA H1AB 0.844(10) . ?
O1AA H1AC 0.851(10) . ?
C0AA H0AA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 139.58(16) . . ?
O1 Sm1 O4 76.79(15) . . ?
O1 Sm1 O6 91.75(15) . . ?
O1 Sm1 O2AA 135.73(15) . . ?
O1 Sm1 N9 135.85(14) . . ?
O1 Sm1 N 62.73(15) . . ?
O1 Sm1 N3AA 67.85(15) . . ?
O2 Sm1 O4 86.58(14) . . ?
O2 Sm1 O2AA 80.63(15) . . ?
O2 Sm1 N9 65.05(15) . . ?
O2 Sm1 N 76.98(15) . . ?
O2 Sm1 N3AA 139.43(14) . . ?
O3 Sm1 O1 76.18(15) . . ?
O3 Sm1 O2 136.76(14) . . ?
O3 Sm1 O4 79.24(14) . . ?
O3 Sm1 O6 136.33(15) . . ?
O3 Sm1 O2AA 81.62(15) . . ?
O3 Sm1 N9 71.76(15) . . ?
O3 Sm1 N 132.43(15) . . ?
O3 Sm1 N3AA 64.60(14) . . ?
O4 Sm1 N9 68.12(16) . . ?
O4 Sm1 N 69.33(15) . . ?
O4 Sm1 N3AA 133.90(14) . . ?
O6 Sm1 O2 77.22(15) . . ?
O6 Sm1 O4 139.27(16) . . ?
O6 Sm1 O2AA 78.60(14) . . ?
O6 Sm1 N9 132.38(15) . . ?
O6 Sm1 N 70.69(15) . . ?
O6 Sm1 N3AA 71.94(15) . . ?
O2AA Sm1 O4 135.57(14) . . ?
O2AA Sm1 N9 67.89(15) . . ?
O2AA Sm1 N 145.17(14) . . ?
O2AA Sm1 N3AA 68.08(15) . . ?
N9 Sm1 N 123.42(16) . . ?
N9 Sm1 N3AA 120.91(17) . . ?
N3AA Sm1 N 115.33(15) . . ?
N11 N8 H8 115.2 . . ?
C19 N8 H8 115.2 . . ?
C19 N8 N11 129.5(5) . . ?
C16 N11 N8 116.6(5) . . ?
N18 C12 C30 120.3(6) . . ?
O3 C12 N18 120.3(5) . . ?
O3 C12 C30 119.3(6) . . ?
C12 N18 N20 118.0(5) . . ?
N8 C19 C24 113.8(6) . . ?
O C19 N8 121.5(6) . . ?
O C19 C24 124.7(6) . . ?
N18 N20 H20 116.2 . . ?
C36 N20 N18 127.6(5) . . ?
C36 N20 H20 116.2 . . ?
C24 C22 C16 120.6(5) . . ?
N C22 C24 123.2(6) . . ?
N C22 C16 116.2(6) . . ?
C25 C23 H23 120.3 . . ?
C25 C23 C37 119.5(6) . . ?
C37 C23 H23 120.3 . . ?
C22 C24 C19 118.5(6) . . ?
C22 C24 C0AA 118.7(6) . . ?
C0AA C24 C19 122.8(6) . . ?
C23 C25 H25 121.2 . . ?
C23 C25 C27 117.7(7) . . ?
C27 C25 H25 121.2 . . ?
C25 C27 C36 121.1(6) . . ?
C30 C27 C25 120.2(6) . . ?
C30 C27 C36 118.7(6) . . ?
C27 C30 C12 120.4(6) . . ?
N3AA C30 C12 117.0(6) . . ?
N3AA C30 C27 122.5(5) . . ?
N20 C36 C27 114.8(6) . . ?
O0AA C36 N20 121.9(6) . . ?
O0AA C36 C27 123.3(6) . . ?
C23 C37 H37 118.3 . . ?
N3AA C37 C23 123.4(6) . . ?
N3AA C37 H37 118.3 . . ?
C16 O1 Sm1 122.4(4) . . ?
C4AA O2 Sm1 123.4(4) . . ?
C12 O3 Sm1 125.4(3) . . ?
Sm1 O4 H4A 118(3) . . ?
Sm1 O4 H4B 118(3) . . ?
H4A O4 H4B 109(3) . . ?
Sm1 O6 H6A 126.4(18) . . ?
Sm1 O6 H6B 124.7(17) . . ?
H6A O6 H6B 108(2) . . ?
Sm1 O2AA H2AA 123.6(19) . . ?
Sm1 O2AA H2AB 124.1(19) . . ?
H2AA O2AA H2AB 110(3) . . ?
C14 N9 Sm1 114.4(4) . . ?
C9AA N9 Sm1 128.3(4) . . ?
C9AA N9 C14 117.2(5) . . ?
C22 N Sm1 109.8(4) . . ?
C15 N Sm1 132.3(4) . . ?
C15 N C22 116.6(6) . . ?
N9 C14 C 122.3(6) . . ?
N9 C14 C4AA 117.2(6) . . ?
C C14 C4AA 120.4(5) . . ?
N C15 H15 118.1 . . ?
N C15 C1AA 123.8(6) . . ?
C1AA C15 H15 118.1 . . ?
N11 C16 C22 120.7(6) . . ?
O1 C16 N11 120.5(6) . . ?
O1 C16 C22 118.8(5) . . ?
C14 C C8AA 118.4(5) . . ?
C14 C C1BA 119.1(6) . . ?
C1BA C C8AA 122.5(6) . . ?
C15 C1AA H1AA 120.8 . . ?
C0AA C1AA C15 118.5(6) . . ?
C0AA C1AA H1AA 120.8 . . ?
N7AA N6AA H6AA 115.5 . . ?
C8AA N6AA H6AA 115.5 . . ?
C8AA N6AA N7AA 129.0(5) . . ?
C4AA N7AA N6AA 117.5(5) . . ?
O5AA C8AA C 123.4(6) . . ?
O5AA C8AA N6AA 122.2(6) . . ?
N6AA C8AA C 114.4(6) . . ?
N9 C9AA H9AA 118.1 . . ?
N9 C9AA C0BA 123.8(6) . . ?
C0BA C9AA H9AA 118.1 . . ?
C9AA C0BA H0BA 120.9 . . ?
C1BA C0BA C9AA 118.2(6) . . ?
C1BA C0BA H0BA 120.9 . . ?
C30 N3AA Sm1 112.4(4) . . ?
C37 N3AA Sm1 130.9(4) . . ?
C37 N3AA C30 116.6(5) . . ?
C C1BA H1BA 120.3 . . ?
C0BA C1BA C 119.3(6) . . ?
C0BA C1BA H1BA 120.3 . . ?
O2 C4AA C14 119.1(5) . . ?
O2 C4AA N7AA 120.9(6) . . ?
N7AA C4AA C14 120.0(6) . . ?
H1AB O1AA H1AC 109(3) . . ?
C24 C0AA H0AA 120.5 . . ?
C1AA C0AA C24 119.0(6) . . ?
C1AA C0AA H0AA 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C16 N11 -147.1(4) . . . . ?
Sm1 O1 C16 C22 32.0(7) . . . . ?
Sm1 O2 C4AA C14 -7.5(8) . . . . ?
Sm1 O2 C4AA N7AA 172.6(4) . . . . ?
Sm1 N9 C14 C -172.8(5) . . . . ?
Sm1 N9 C14 C4AA 7.4(7) . . . . ?
Sm1 N9 C9AA C0BA 173.2(5) . . . . ?
Sm1 N C15 C1AA -162.9(5) . . . . ?
N8 N11 C16 C22 2.9(8) . . . . ?
N8 N11 C16 O1 -178.1(5) . . . . ?
N8 C19 C24 C22 0.7(8) . . . . ?
N8 C19 C24 C0AA -179.5(5) . . . . ?
N11 N8 C19 C24 -4.6(9) . . . . ?
N11 N8 C19 O 177.4(6) . . . . ?
C12 N18 N20 C36 -3.8(10) . . . . ?
C12 C30 N3AA Sm1 4.9(7) . . . . ?
C12 C30 N3AA C37 -176.2(6) . . . . ?
N18 C12 C30 C27 4.8(10) . . . . ?
N18 C12 C30 N3AA -178.2(6) . . . . ?
N18 C12 O3 Sm1 169.5(4) . . . . ?
N18 N20 C36 C27 5.2(10) . . . . ?
N18 N20 C36 O0AA -173.8(7) . . . . ?
C19 N8 N11 C16 2.8(9) . . . . ?
C19 C24 C0AA C1AA -179.3(5) . . . . ?
C22 C24 C0AA C1AA 0.5(9) . . . . ?
C22 N C15 C1AA 2.5(9) . . . . ?
C23 C25 C27 C30 -0.7(11) . . . . ?
C23 C25 C27 C36 178.6(7) . . . . ?
C23 C37 N3AA Sm1 179.2(5) . . . . ?
C23 C37 N3AA C30 0.5(9) . . . . ?
C24 C22 N Sm1 162.6(5) . . . . ?
C24 C22 N C15 -6.0(8) . . . . ?
C24 C22 C16 N11 -6.4(9) . . . . ?
C24 C22 C16 O1 174.6(5) . . . . ?
C25 C23 C37 N3AA -1.9(11) . . . . ?
C25 C27 C30 C12 176.1(6) . . . . ?
C25 C27 C30 N3AA -0.7(11) . . . . ?
C25 C27 C36 N20 179.2(7) . . . . ?
C25 C27 C36 O0AA -1.7(11) . . . . ?
C27 C30 N3AA Sm1 -178.2(5) . . . . ?
C27 C30 N3AA C37 0.7(9) . . . . ?
C30 C12 N18 N20 -1.5(9) . . . . ?
C30 C12 O3 Sm1 -12.0(8) . . . . ?
C30 C27 C36 N20 -1.5(10) . . . . ?
C30 C27 C36 O0AA 177.5(7) . . . . ?
C36 C27 C30 C12 -3.1(10) . . . . ?
C36 C27 C30 N3AA -179.9(6) . . . . ?
C37 C23 C25 C27 1.8(11) . . . . ?
O1 Sm1 O2 C4AA 140.4(4) . . . . ?
O1 Sm1 O3 C12 81.9(5) . . . . ?
O1 Sm1 N9 C14 -144.2(4) . . . . ?
O1 Sm1 N9 C9AA 41.0(6) . . . . ?
O1 Sm1 N C22 22.3(3) . . . . ?
O1 Sm1 N C15 -171.6(5) . . . . ?
O1 Sm1 N3AA C30 -91.9(4) . . . . ?
O1 Sm1 N3AA C37 89.3(6) . . . . ?
O2 Sm1 O1 C16 -23.6(5) . . . . ?
O2 Sm1 O3 C12 -126.1(5) . . . . ?
O2 Sm1 N9 C14 -7.7(4) . . . . ?
O2 Sm1 N9 C9AA 177.6(5) . . . . ?
O2 Sm1 N C22 -154.4(4) . . . . ?
O2 Sm1 N C15 11.7(5) . . . . ?
O2 Sm1 N3AA C30 126.0(4) . . . . ?
O2 Sm1 N3AA C37 -52.7(6) . . . . ?
O3 Sm1 O1 C16 126.6(4) . . . . ?
O3 Sm1 O2 C4AA 5.1(6) . . . . ?
O3 Sm1 N9 C14 170.2(5) . . . . ?
O3 Sm1 N9 C9AA -4.5(5) . . . . ?
O3 Sm1 N C22 -11.1(4) . . . . ?
O3 Sm1 N C15 155.0(5) . . . . ?
O3 Sm1 N3AA C30 -7.2(4) . . . . ?
O3 Sm1 N3AA C37 174.0(6) . . . . ?
O3 C12 N18 N20 177.0(5) . . . . ?
O3 C12 C30 C27 -173.7(6) . . . . ?
O3 C12 C30 N3AA 3.3(9) . . . . ?
O4 Sm1 O1 C16 44.6(4) . . . . ?
O4 Sm1 O2 C4AA 75.4(5) . . . . ?
O4 Sm1 O3 C12 160.8(5) . . . . ?
O4 Sm1 N9 C14 -104.3(5) . . . . ?
O4 Sm1 N9 C9AA 80.9(5) . . . . ?
O4 Sm1 N C22 -63.1(3) . . . . ?
O4 Sm1 N C15 103.0(5) . . . . ?
O4 Sm1 N3AA C30 -49.2(5) . . . . ?
O4 Sm1 N3AA C37 132.1(5) . . . . ?
O C19 C24 C22 178.7(6) . . . . ?
O C19 C24 C0AA -1.5(9) . . . . ?
O6 Sm1 O1 C16 -95.9(4) . . . . ?
O6 Sm1 O2 C4AA -142.2(5) . . . . ?
O6 Sm1 O3 C12 4.2(6) . . . . ?
O6 Sm1 N9 C14 33.3(5) . . . . ?
O6 Sm1 N9 C9AA -141.5(5) . . . . ?
O6 Sm1 N C22 124.8(4) . . . . ?
O6 Sm1 N C15 -69.1(5) . . . . ?
O6 Sm1 N3AA C30 168.4(4) . . . . ?
O6 Sm1 N3AA C37 -10.3(5) . . . . ?
O2AA Sm1 O1 C16 -171.3(4) . . . . ?
O2AA Sm1 O2 C4AA -61.9(5) . . . . ?
O2AA Sm1 O3 C12 -59.5(5) . . . . ?
O2AA Sm1 N9 C14 82.0(4) . . . . ?
O2AA Sm1 N9 C9AA -92.7(5) . . . . ?
O2AA Sm1 N C22 154.3(3) . . . . ?
O2AA Sm1 N C15 -39.6(6) . . . . ?
O2AA Sm1 N3AA C30 83.8(4) . . . . ?
O2AA Sm1 N3AA C37 -95.0(5) . . . . ?
N9 Sm1 O1 C16 82.3(5) . . . . ?
N9 Sm1 O2 C4AA 8.0(4) . . . . ?
N9 Sm1 O3 C12 -128.9(5) . . . . ?
N9 Sm1 N C22 -106.6(4) . . . . ?
N9 Sm1 N C15 59.6(5) . . . . ?
N9 Sm1 N3AA C30 39.3(5) . . . . ?
N9 Sm1 N3AA C37 -139.4(5) . . . . ?
N9 C14 C C8AA 176.9(6) . . . . ?
N9 C14 C C1BA -1.3(9) . . . . ?
N9 C14 C4AA O2 -0.8(9) . . . . ?
N9 C14 C4AA N7AA 179.1(6) . . . . ?
N9 C9AA C0BA C1BA -1.0(10) . . . . ?
N Sm1 O1 C16 -28.7(4) . . . . ?
N Sm1 O2 C4AA 144.9(5) . . . . ?
N Sm1 O3 C12 112.2(5) . . . . ?
N Sm1 N9 C14 -60.5(5) . . . . ?
N Sm1 N9 C9AA 124.8(5) . . . . ?
N Sm1 N3AA C30 -134.2(4) . . . . ?
N Sm1 N3AA C37 47.1(6) . . . . ?
N C22 C24 C19 -175.6(5) . . . . ?
N C22 C24 C0AA 4.6(9) . . . . ?
N C22 C16 N11 173.5(5) . . . . ?
N C22 C16 O1 -5.5(8) . . . . ?
N C15 C1AA C0AA 2.3(9) . . . . ?
C14 N9 C9AA C0BA -1.4(9) . . . . ?
C14 C C8AA O5AA -172.8(6) . . . . ?
C14 C C8AA N6AA 5.7(9) . . . . ?
C14 C C1BA C0BA -1.2(9) . . . . ?
C15 C1AA C0AA C24 -3.7(9) . . . . ?
C16 C22 C24 C19 4.3(8) . . . . ?
C16 C22 C24 C0AA -175.5(5) . . . . ?
C16 C22 N Sm1 -17.3(6) . . . . ?
C16 C22 N C15 174.1(5) . . . . ?
C C14 C4AA O2 179.4(6) . . . . ?
C C14 C4AA N7AA -0.7(9) . . . . ?
N6AA N7AA C4AA O2 -177.9(5) . . . . ?
N6AA N7AA C4AA C14 2.1(9) . . . . ?
N7AA N6AA C8AA C -4.7(9) . . . . ?
N7AA N6AA C8AA O5AA 173.8(6) . . . . ?
C8AA C C1BA C0BA -179.3(6) . . . . ?
C8AA N6AA N7AA C4AA 0.8(9) . . . . ?
C9AA N9 C14 C 2.6(9) . . . . ?
C9AA N9 C14 C4AA -177.2(5) . . . . ?
C9AA C0BA C1BA C 2.3(9) . . . . ?
N3AA Sm1 O1 C16 -165.5(5) . . . . ?
N3AA Sm1 O2 C4AA -101.2(5) . . . . ?
N3AA Sm1 O3 C12 10.2(4) . . . . ?
N3AA Sm1 N9 C14 126.6(4) . . . . ?
N3AA Sm1 N9 C9AA -48.2(5) . . . . ?
N3AA Sm1 N C22 66.8(4) . . . . ?
N3AA Sm1 N C15 -127.1(5) . . . . ?
C1BA C C8AA O5AA 5.3(10) . . . . ?
C1BA C C8AA N6AA -176.2(5) . . . . ?
C4AA C14 C C8AA -3.4(9) . . . . ?
C4AA C14 C C1BA 178.5(5) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 960629'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_exp_1442
_audit_creation_date             2013-06-25
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H18 N9 O9 Tb, H2 O'
_chemical_formula_sum            'C21 H20 N9 O10 Tb'
_chemical_formula_weight         717.38
_chemical_melting_point          ?
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   5.9758(2)
_cell_length_b                   21.4942(13)
_cell_length_c                   18.3468(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.887(4)
_cell_angle_gamma                90.00
_cell_volume                     2355.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    98.6
_cell_measurement_theta_max      29.2759
_cell_measurement_theta_min      3.0469
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      98.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148 -104.0000  -86.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   19.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -77.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -37.0000  -60.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0488405000
_diffrn_orient_matrix_UB_12      0.0255976000
_diffrn_orient_matrix_UB_13      -0.0190332000
_diffrn_orient_matrix_UB_21      0.0153067000
_diffrn_orient_matrix_UB_22      0.0187995000
_diffrn_orient_matrix_UB_23      0.0315278000
_diffrn_orient_matrix_UB_31      0.1072140000
_diffrn_orient_matrix_UB_32      0.0090044000
_diffrn_orient_matrix_UB_33      -0.0117467000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3640
_reflns_number_total             4641
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.971
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.38613(4) 0.284861(15) 0.225470(15) 0.01291(10) Uani 1 1 d D . .
N6 N 0.8387(8) 0.0790(3) 0.1379(3) 0.0171(12) Uani 1 1 d . . .
H6 H 0.9585 0.0642 0.1198 0.020 Uiso 1 1 calc R . .
N5 N 0.7934(7) 0.1417(3) 0.1229(3) 0.0162(12) Uani 1 1 d . . .
C1 C 0.6967(9) 0.3783(3) 0.1332(3) 0.0156(14) Uani 1 1 d . . .
N2 N 0.8631(7) 0.4169(3) 0.1254(3) 0.0176(12) Uani 1 1 d . . .
C11 C 0.7191(9) 0.0394(3) 0.1767(3) 0.0155(14) Uani 1 1 d . . .
N3 N 0.8676(8) 0.4504(3) 0.0612(3) 0.0200(13) Uani 1 1 d . . .
H3 H 0.9738 0.4771 0.0580 0.024 Uiso 1 1 calc R . .
C9 C 0.4813(9) 0.1285(3) 0.2011(3) 0.0157(14) Uani 1 1 d . . .
C6 C 0.2001(10) 0.3544(4) -0.0289(4) 0.0280(17) Uani 1 1 d . . .
H6A H 0.0888 0.3471 -0.0645 0.034 Uiso 1 1 calc R . .
C10 C 0.5259(9) 0.0658(3) 0.2115(3) 0.0144(14) Uani 1 1 d . . .
C5 C 0.3710(10) 0.3947(3) -0.0419(4) 0.0289(17) Uani 1 1 d . . .
H5 H 0.3783 0.4152 -0.0864 0.035 Uiso 1 1 calc R . .
C3 C 0.5348(10) 0.4046(3) 0.0131(4) 0.0226(15) Uani 1 1 d . . .
C2 C 0.5189(8) 0.3725(3) 0.0770(3) 0.0141(14) Uani 1 1 d . . .
C4 C 0.7246(10) 0.4460(3) 0.0028(4) 0.0239(16) Uani 1 1 d . . .
C7 C 0.1948(9) 0.3243(3) 0.0386(3) 0.0204(15) Uani 1 1 d . . .
H7 H 0.0772 0.2971 0.0470 0.024 Uiso 1 1 calc R . .
O3 O 0.5611(6) 0.2231(2) 0.1396(2) 0.0170(10) Uani 1 1 d . . .
O5 O 0.1702(6) 0.2729(2) 0.3295(2) 0.0174(10) Uani 1 1 d . . .
O1 O 0.6919(5) 0.3436(2) 0.1915(2) 0.0137(9) Uani 1 1 d . . .
O9 O 0.6963(6) 0.2323(2) 0.2985(3) 0.0238(11) Uani 1 1 d D . .
O4 O 0.7777(6) -0.0167(2) 0.1814(2) 0.0219(11) Uani 1 1 d . . .
O7 O 0.0272(6) 0.2616(2) 0.1759(3) 0.0214(11) Uani 1 1 d D . .
O8 O 0.2084(6) 0.3856(2) 0.2246(2) 0.0172(10) Uani 1 1 d D . .
N7 N 0.5218(7) 0.3523(3) 0.3358(3) 0.0150(12) Uani 1 1 d . . .
N4 N 0.3159(7) 0.1597(3) 0.2337(3) 0.0165(12) Uani 1 1 d . . .
O2 O 0.7553(7) 0.4754(2) -0.0549(2) 0.0297(12) Uani 1 1 d . . .
C16 C 0.3842(9) 0.3517(3) 0.3929(3) 0.0131(13) Uani 1 1 d . . .
C12 C 0.1778(9) 0.1255(3) 0.2735(3) 0.0192(15) Uani 1 1 d . . .
H12 H 0.0603 0.1455 0.2958 0.023 Uiso 1 1 calc R . .
C8 C 0.6180(9) 0.1658(3) 0.1519(3) 0.0148(14) Uani 1 1 d . . .
C17 C 0.4143(9) 0.3894(3) 0.4536(3) 0.0137(13) Uani 1 1 d . . .
C13 C 0.2005(10) 0.0615(3) 0.2833(3) 0.0192(15) Uani 1 1 d . . .
H13 H 0.0958 0.0392 0.3093 0.023 Uiso 1 1 calc R . .
O6 O 0.2493(6) 0.4228(2) 0.5639(2) 0.0209(11) Uani 1 1 d . . .
N9 N 0.0907(8) 0.3431(3) 0.4997(3) 0.0189(12) Uani 1 1 d . . .
H9 H -0.0016 0.3388 0.5344 0.023 Uiso 1 1 calc R . .
N8 N 0.0570(8) 0.3037(3) 0.4406(3) 0.0174(12) Uani 1 1 d . . .
C18 C 0.2481(9) 0.3873(3) 0.5104(3) 0.0161(14) Uani 1 1 d . . .
C19 C 0.7004(9) 0.3887(3) 0.3413(4) 0.0192(15) Uani 1 1 d . . .
H19 H 0.8008 0.3884 0.3037 0.023 Uiso 1 1 calc R . .
C20 C 0.7453(9) 0.4281(3) 0.4018(3) 0.0188(15) Uani 1 1 d . . .
H20 H 0.8723 0.4531 0.4035 0.023 Uiso 1 1 calc R . .
N1 N 0.3507(7) 0.3326(3) 0.0919(3) 0.0176(12) Uani 1 1 d . . .
C21 C 0.5999(9) 0.4290(3) 0.4579(3) 0.0179(14) Uani 1 1 d . . .
H21 H 0.6238 0.4552 0.4977 0.021 Uiso 1 1 calc R . .
C15 C 0.1968(9) 0.3082(3) 0.3879(3) 0.0161(14) Uani 1 1 d . . .
O10 O -0.3254(9) 0.2339(3) 0.4587(4) 0.065(2) Uani 1 1 d D . .
C14 C 0.3809(9) 0.0317(3) 0.2540(3) 0.0174(14) Uani 1 1 d . . .
H14 H 0.4053 -0.0105 0.2623 0.021 Uiso 1 1 calc R . .
H9A H 0.665(5) 0.223(3) 0.3417(12) 0.026 Uiso 1 1 d D . .
H9B H 0.823(4) 0.249(2) 0.296(2) 0.026 Uiso 1 1 d D . .
H7A H -0.011(5) 0.2247(9) 0.166(4) 0.026 Uiso 1 1 d D . .
H7B H -0.085(3) 0.2837(16) 0.185(3) 0.026 Uiso 1 1 d D . .
H8A H 0.114(7) 0.3976(14) 0.1919(19) 0.026 Uiso 1 1 d D . .
H8B H 0.248(8) 0.4161(11) 0.251(2) 0.026 Uiso 1 1 d D . .
H10A H -0.363(9) 0.237(4) 0.5027(13) 0.026 Uiso 1 1 d D . .
H10B H -0.201(6) 0.252(3) 0.454(3) 0.026 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tb1 0.01105(15) 0.01119(17) 0.01660(17) 0.00017(15) 0.00207(10) 0.00027(14)
N6 0.018(2) 0.015(3) 0.018(3) 0.001(3) 0.000(2) 0.004(2)
N5 0.016(2) 0.013(3) 0.020(3) 0.000(3) 0.003(2) 0.001(2)
C1 0.022(3) 0.013(3) 0.013(3) 0.001(3) 0.002(2) 0.006(3)
N2 0.019(2) 0.017(3) 0.017(3) 0.011(3) 0.002(2) -0.003(2)
C11 0.023(3) 0.012(4) 0.011(3) 0.004(3) -0.003(2) 0.001(3)
N3 0.021(2) 0.024(3) 0.015(3) 0.007(3) -0.005(2) -0.010(3)
C9 0.016(3) 0.013(4) 0.017(3) -0.002(3) -0.003(2) -0.004(3)
C6 0.029(3) 0.026(4) 0.029(4) -0.005(4) -0.005(3) -0.002(4)
C10 0.017(3) 0.016(4) 0.010(3) -0.002(3) -0.005(2) -0.003(3)
C5 0.035(4) 0.024(4) 0.027(4) 0.012(4) -0.007(3) -0.013(4)
C3 0.028(3) 0.018(4) 0.022(4) 0.000(3) -0.002(3) -0.002(3)
C2 0.010(3) 0.016(4) 0.017(3) -0.002(3) 0.003(2) -0.001(3)
C4 0.027(3) 0.017(4) 0.027(4) 0.005(3) -0.005(3) 0.000(3)
C7 0.019(3) 0.022(4) 0.020(4) -0.001(3) 0.003(3) -0.002(3)
O3 0.021(2) 0.009(2) 0.022(2) 0.001(2) 0.0058(17) 0.002(2)
O5 0.016(2) 0.015(3) 0.022(2) -0.003(2) 0.0075(17) -0.0043(19)
O1 0.0119(18) 0.013(2) 0.016(2) 0.003(2) -0.0010(16) 0.0014(18)
O9 0.017(2) 0.018(3) 0.036(3) -0.003(2) -0.0001(19) -0.005(2)
O4 0.028(2) 0.015(3) 0.023(3) 0.000(2) 0.0046(19) 0.004(2)
O7 0.016(2) 0.017(3) 0.032(3) 0.000(2) 0.0006(19) 0.001(2)
O8 0.020(2) 0.013(3) 0.018(3) -0.003(2) -0.0064(17) 0.004(2)
N7 0.011(2) 0.016(3) 0.018(3) 0.001(3) 0.0030(19) 0.001(2)
N4 0.017(2) 0.016(3) 0.017(3) 0.003(3) -0.002(2) -0.003(2)
O2 0.036(2) 0.028(3) 0.025(3) 0.016(3) -0.006(2) -0.009(2)
C16 0.016(3) 0.009(3) 0.014(3) 0.006(3) 0.000(2) -0.001(3)
C12 0.015(3) 0.027(4) 0.016(3) -0.001(3) 0.001(2) 0.002(3)
C8 0.014(3) 0.015(4) 0.016(3) 0.000(3) 0.003(2) -0.003(3)
C17 0.014(3) 0.011(3) 0.016(3) -0.003(3) -0.005(2) -0.001(3)
C13 0.022(3) 0.021(4) 0.014(3) 0.005(3) 0.000(2) -0.006(3)
O6 0.022(2) 0.023(3) 0.018(2) -0.005(2) 0.0038(18) -0.004(2)
N9 0.023(3) 0.020(3) 0.014(3) 0.000(3) 0.007(2) 0.000(3)
N8 0.019(2) 0.016(3) 0.017(3) -0.004(3) 0.006(2) -0.001(2)
C18 0.014(3) 0.019(4) 0.015(3) 0.002(3) -0.002(2) 0.002(3)
C19 0.015(3) 0.017(4) 0.026(4) 0.000(3) 0.003(3) 0.003(3)
C20 0.017(3) 0.012(4) 0.027(4) -0.005(3) -0.006(3) -0.002(3)
N1 0.014(2) 0.015(3) 0.024(3) 0.001(3) -0.003(2) -0.001(2)
C21 0.024(3) 0.012(4) 0.017(3) -0.001(3) -0.001(3) 0.002(3)
C15 0.017(3) 0.014(3) 0.017(3) -0.001(3) -0.004(2) 0.008(3)
O10 0.033(3) 0.063(5) 0.097(5) 0.039(5) -0.011(3) -0.023(3)
C14 0.029(3) 0.011(3) 0.012(3) 0.000(3) -0.004(3) -0.003(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.335(4) . ?
Tb1 O5 2.353(4) . ?
Tb1 O1 2.323(4) . ?
Tb1 O9 2.519(4) . ?
Tb1 O7 2.355(4) . ?
Tb1 O8 2.411(4) . ?
Tb1 N7 2.598(5) . ?
Tb1 N4 2.727(6) . ?
Tb1 N1 2.658(5) . ?
N6 H6 0.8600 . ?
N6 N5 1.399(7) . ?
N6 C11 1.333(8) . ?
N5 C8 1.299(7) . ?
C1 N2 1.307(7) . ?
C1 C2 1.462(8) . ?
C1 O1 1.304(7) . ?
N2 N3 1.382(7) . ?
C11 C10 1.452(8) . ?
C11 O4 1.258(8) . ?
N3 H3 0.8600 . ?
N3 C4 1.351(8) . ?
C9 C10 1.386(9) . ?
C9 N4 1.351(7) . ?
C9 C8 1.474(8) . ?
C6 H6A 0.9300 . ?
C6 C5 1.367(9) . ?
C6 C7 1.400(9) . ?
C10 C14 1.394(8) . ?
C5 H5 0.9300 . ?
C5 C3 1.399(8) . ?
C3 C2 1.366(9) . ?
C3 C4 1.460(9) . ?
C2 N1 1.355(7) . ?
C4 O2 1.251(8) . ?
C7 H7 0.9300 . ?
C7 N1 1.340(7) . ?
O3 C8 1.294(8) . ?
O5 C15 1.319(7) . ?
O9 H9A 0.845(10) . ?
O9 H9B 0.843(10) . ?
O7 H7A 0.844(10) . ?
O7 H7B 0.843(10) . ?
O8 H8A 0.848(10) . ?
O8 H8B 0.846(10) . ?
N7 C16 1.352(7) . ?
N7 C19 1.325(7) . ?
N4 C12 1.340(7) . ?
C16 C17 1.385(8) . ?
C16 C15 1.459(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(9) . ?
C17 C18 1.463(8) . ?
C17 C21 1.398(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(8) . ?
O6 C18 1.244(7) . ?
N9 H9 0.8600 . ?
N9 N8 1.386(7) . ?
N9 C18 1.346(8) . ?
N8 C15 1.302(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.414(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(8) . ?
C21 H21 0.9300 . ?
O10 H10A 0.848(10) . ?
O10 H10B 0.850(10) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O5 139.03(15) . . ?
O3 Tb1 O9 76.43(15) . . ?
O3 Tb1 O7 92.34(15) . . ?
O3 Tb1 O8 135.51(15) . . ?
O3 Tb1 N7 135.10(13) . . ?
O3 Tb1 N4 63.22(14) . . ?
O3 Tb1 N1 67.77(15) . . ?
O5 Tb1 O9 86.17(14) . . ?
O5 Tb1 O7 76.88(15) . . ?
O5 Tb1 O8 81.40(15) . . ?
O5 Tb1 N7 66.06(14) . . ?
O5 Tb1 N4 75.97(15) . . ?
O5 Tb1 N1 139.51(14) . . ?
O1 Tb1 O3 75.80(14) . . ?
O1 Tb1 O5 137.25(14) . . ?
O1 Tb1 O9 79.36(14) . . ?
O1 Tb1 O7 136.56(15) . . ?
O1 Tb1 O8 81.96(14) . . ?
O1 Tb1 N7 71.21(14) . . ?
O1 Tb1 N4 132.45(14) . . ?
O1 Tb1 N1 65.31(14) . . ?
O9 Tb1 N7 68.32(15) . . ?
O9 Tb1 N4 68.87(15) . . ?
O9 Tb1 N1 134.30(14) . . ?
O7 Tb1 O9 138.98(16) . . ?
O7 Tb1 O8 78.06(15) . . ?
O7 Tb1 N7 132.55(15) . . ?
O7 Tb1 N4 70.86(15) . . ?
O7 Tb1 N1 71.48(15) . . ?
O8 Tb1 O9 136.29(14) . . ?
O8 Tb1 N7 68.32(15) . . ?
O8 Tb1 N4 144.83(14) . . ?
O8 Tb1 N1 67.99(15) . . ?
N7 Tb1 N4 123.45(16) . . ?
N7 Tb1 N1 121.08(17) . . ?
N1 Tb1 N4 115.12(16) . . ?
N5 N6 H6 116.0 . . ?
C11 N6 H6 116.0 . . ?
C11 N6 N5 128.0(5) . . ?
C8 N5 N6 117.3(5) . . ?
N2 C1 C2 120.9(6) . . ?
O1 C1 N2 119.4(5) . . ?
O1 C1 C2 119.7(5) . . ?
C1 N2 N3 117.4(5) . . ?
N6 C11 C10 115.7(6) . . ?
O4 C11 N6 119.7(6) . . ?
O4 C11 C10 124.6(6) . . ?
N2 N3 H3 116.2 . . ?
C4 N3 N2 127.6(5) . . ?
C4 N3 H3 116.2 . . ?
C10 C9 C8 120.4(6) . . ?
N4 C9 C10 124.2(6) . . ?
N4 C9 C8 115.5(6) . . ?
C5 C6 H6A 120.4 . . ?
C5 C6 C7 119.1(6) . . ?
C7 C6 H6A 120.4 . . ?
C9 C10 C11 118.1(6) . . ?
C9 C10 C14 118.0(6) . . ?
C14 C10 C11 123.9(6) . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C3 118.6(6) . . ?
C3 C5 H5 120.7 . . ?
C5 C3 C4 121.8(6) . . ?
C2 C3 C5 118.4(6) . . ?
C2 C3 C4 119.7(6) . . ?
C3 C2 C1 119.5(5) . . ?
N1 C2 C1 115.9(5) . . ?
N1 C2 C3 124.5(5) . . ?
N3 C4 C3 114.4(6) . . ?
O2 C4 N3 121.9(6) . . ?
O2 C4 C3 123.6(6) . . ?
C6 C7 H7 118.4 . . ?
N1 C7 C6 123.3(6) . . ?
N1 C7 H7 118.4 . . ?
C8 O3 Tb1 123.0(4) . . ?
C15 O5 Tb1 122.8(4) . . ?
C1 O1 Tb1 124.7(3) . . ?
Tb1 O9 H9A 115(3) . . ?
Tb1 O9 H9B 115(3) . . ?
H9A O9 H9B 112(3) . . ?
Tb1 O7 H7A 122(2) . . ?
Tb1 O7 H7B 122(2) . . ?
H7A O7 H7B 111(3) . . ?
Tb1 O8 H8A 124.1(18) . . ?
Tb1 O8 H8B 125.3(18) . . ?
H8A O8 H8B 110(3) . . ?
C16 N7 Tb1 114.6(4) . . ?
C19 N7 Tb1 128.2(4) . . ?
C19 N7 C16 117.1(5) . . ?
C9 N4 Tb1 110.4(4) . . ?
C12 N4 Tb1 132.1(4) . . ?
C12 N4 C9 116.3(6) . . ?
N7 C16 C17 123.5(5) . . ?
N7 C16 C15 116.2(6) . . ?
C17 C16 C15 120.3(5) . . ?
N4 C12 H12 118.2 . . ?
N4 C12 C13 123.6(6) . . ?
C13 C12 H12 118.2 . . ?
N5 C8 C9 120.3(6) . . ?
O3 C8 N5 121.3(6) . . ?
O3 C8 C9 118.4(5) . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 C21 118.9(5) . . ?
C21 C17 C18 122.3(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 H13 120.6 . . ?
N8 N9 H9 115.6 . . ?
C18 N9 H9 115.6 . . ?
C18 N9 N8 128.8(5) . . ?
C15 N8 N9 117.1(5) . . ?
O6 C18 C17 123.8(6) . . ?
O6 C18 N9 122.2(5) . . ?
N9 C18 C17 114.0(6) . . ?
N7 C19 H19 118.5 . . ?
N7 C19 C20 123.1(6) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(6) . . ?
C21 C20 H20 120.4 . . ?
C2 N1 Tb1 113.2(4) . . ?
C7 N1 Tb1 130.8(4) . . ?
C7 N1 C2 116.0(5) . . ?
C17 C21 H21 120.9 . . ?
C20 C21 C17 118.1(6) . . ?
C20 C21 H21 120.9 . . ?
O5 C15 C16 119.4(5) . . ?
N8 C15 O5 119.8(6) . . ?
N8 C15 C16 120.7(6) . . ?
H10A O10 H10B 109(3) . . ?
C10 C14 H14 120.6 . . ?
C13 C14 C10 118.9(6) . . ?
C13 C14 H14 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O3 C8 N5 -147.8(4) . . . . ?
Tb1 O3 C8 C9 31.0(7) . . . . ?
Tb1 O5 C15 C16 -7.6(7) . . . . ?
Tb1 O5 C15 N8 172.8(4) . . . . ?
Tb1 N7 C16 C17 -173.1(5) . . . . ?
Tb1 N7 C16 C15 7.1(7) . . . . ?
Tb1 N7 C19 C20 173.5(4) . . . . ?
Tb1 N4 C12 C13 -164.4(5) . . . . ?
N6 N5 C8 C9 2.8(8) . . . . ?
N6 N5 C8 O3 -178.5(5) . . . . ?
N6 C11 C10 C9 0.6(8) . . . . ?
N6 C11 C10 C14 179.7(5) . . . . ?
N5 N6 C11 C10 -4.2(9) . . . . ?
N5 N6 C11 O4 176.0(5) . . . . ?
C1 N2 N3 C4 -3.5(9) . . . . ?
C1 C2 N1 Tb1 4.7(6) . . . . ?
C1 C2 N1 C7 -176.0(5) . . . . ?
N2 C1 C2 C3 4.6(9) . . . . ?
N2 C1 C2 N1 -177.8(6) . . . . ?
N2 C1 O1 Tb1 169.2(4) . . . . ?
N2 N3 C4 C3 5.6(10) . . . . ?
N2 N3 C4 O2 -174.3(6) . . . . ?
C11 N6 N5 C8 2.5(9) . . . . ?
C11 C10 C14 C13 -179.0(5) . . . . ?
C9 C10 C14 C13 0.2(8) . . . . ?
C9 N4 C12 C13 1.4(9) . . . . ?
C6 C5 C3 C2 1.2(10) . . . . ?
C6 C5 C3 C4 178.8(7) . . . . ?
C6 C7 N1 Tb1 178.8(5) . . . . ?
C6 C7 N1 C2 -0.3(9) . . . . ?
C10 C9 N4 Tb1 163.1(5) . . . . ?
C10 C9 N4 C12 -5.7(9) . . . . ?
C10 C9 C8 N5 -6.1(9) . . . . ?
C10 C9 C8 O3 175.1(6) . . . . ?
C5 C6 C7 N1 -0.4(11) . . . . ?
C5 C3 C2 C1 175.4(6) . . . . ?
C5 C3 C2 N1 -2.0(10) . . . . ?
C5 C3 C4 N3 -180.0(6) . . . . ?
C5 C3 C4 O2 -0.1(11) . . . . ?
C3 C2 N1 Tb1 -177.8(5) . . . . ?
C3 C2 N1 C7 1.5(9) . . . . ?
C2 C1 N2 N3 -1.9(9) . . . . ?
C2 C1 O1 Tb1 -12.2(8) . . . . ?
C2 C3 C4 N3 -2.4(9) . . . . ?
C2 C3 C4 O2 177.5(7) . . . . ?
C4 C3 C2 C1 -2.3(10) . . . . ?
C4 C3 C2 N1 -179.7(6) . . . . ?
C7 C6 C5 C3 -0.1(11) . . . . ?
O3 Tb1 O5 C15 140.0(4) . . . . ?
O3 Tb1 O1 C1 82.0(5) . . . . ?
O3 Tb1 N7 C16 -144.1(4) . . . . ?
O3 Tb1 N7 C19 39.5(6) . . . . ?
O3 Tb1 N4 C9 22.1(4) . . . . ?
O3 Tb1 N4 C12 -171.5(5) . . . . ?
O3 Tb1 N1 C2 -91.3(4) . . . . ?
O3 Tb1 N1 C7 89.5(6) . . . . ?
O5 Tb1 O3 C8 -22.5(5) . . . . ?
O5 Tb1 O1 C1 -127.1(4) . . . . ?
O5 Tb1 N7 C16 -7.6(4) . . . . ?
O5 Tb1 N7 C19 176.0(6) . . . . ?
O5 Tb1 N4 C9 -154.3(4) . . . . ?
O5 Tb1 N4 C12 12.2(5) . . . . ?
O5 Tb1 N1 C2 127.6(4) . . . . ?
O5 Tb1 N1 C7 -51.5(7) . . . . ?
O1 Tb1 O3 C8 127.3(4) . . . . ?
O1 Tb1 O5 C15 6.1(5) . . . . ?
O1 Tb1 N7 C16 171.0(5) . . . . ?
O1 Tb1 N7 C19 -5.4(5) . . . . ?
O1 Tb1 N4 C9 -11.4(5) . . . . ?
O1 Tb1 N4 C12 155.0(4) . . . . ?
O1 Tb1 N1 C2 -7.3(4) . . . . ?
O1 Tb1 N1 C7 173.6(6) . . . . ?
O1 C1 N2 N3 176.8(5) . . . . ?
O1 C1 C2 C3 -174.1(6) . . . . ?
O1 C1 C2 N1 3.6(8) . . . . ?
O9 Tb1 O3 C8 45.0(4) . . . . ?
O9 Tb1 O5 C15 75.9(4) . . . . ?
O9 Tb1 O1 C1 160.5(5) . . . . ?
O9 Tb1 N7 C16 -103.2(4) . . . . ?
O9 Tb1 N7 C19 80.3(5) . . . . ?
O9 Tb1 N4 C9 -62.9(4) . . . . ?
O9 Tb1 N4 C12 103.5(5) . . . . ?
O9 Tb1 N1 C2 -50.2(5) . . . . ?
O9 Tb1 N1 C7 130.7(5) . . . . ?
O4 C11 C10 C9 -179.7(6) . . . . ?
O4 C11 C10 C14 -0.5(9) . . . . ?
O7 Tb1 O3 C8 -95.1(4) . . . . ?
O7 Tb1 O5 C15 -141.7(5) . . . . ?
O7 Tb1 O1 C1 3.9(6) . . . . ?
O7 Tb1 N7 C16 34.3(5) . . . . ?
O7 Tb1 N7 C19 -142.2(5) . . . . ?
O7 Tb1 N4 C9 125.0(4) . . . . ?
O7 Tb1 N4 C12 -68.6(5) . . . . ?
O7 Tb1 N1 C2 168.1(4) . . . . ?
O7 Tb1 N1 C7 -11.0(5) . . . . ?
O8 Tb1 O3 C8 -170.3(4) . . . . ?
O8 Tb1 O5 C15 -62.1(4) . . . . ?
O8 Tb1 O1 C1 -59.2(5) . . . . ?
O8 Tb1 N7 C16 82.4(4) . . . . ?
O8 Tb1 N7 C19 -94.0(5) . . . . ?
O8 Tb1 N4 C9 154.2(3) . . . . ?
O8 Tb1 N4 C12 -39.3(6) . . . . ?
O8 Tb1 N1 C2 83.9(4) . . . . ?
O8 Tb1 N1 C7 -95.3(5) . . . . ?
N7 Tb1 O3 C8 83.7(5) . . . . ?
N7 Tb1 O5 C15 7.9(4) . . . . ?
N7 Tb1 O1 C1 -129.0(5) . . . . ?
N7 Tb1 N4 C9 -106.0(4) . . . . ?
N7 Tb1 N4 C12 60.4(5) . . . . ?
N7 Tb1 N1 C2 39.0(4) . . . . ?
N7 Tb1 N1 C7 -140.1(5) . . . . ?
N7 C16 C17 C18 176.7(5) . . . . ?
N7 C16 C17 C21 -2.0(10) . . . . ?
N7 C16 C15 O5 -0.5(9) . . . . ?
N7 C16 C15 N8 179.1(6) . . . . ?
N7 C19 C20 C21 0.3(10) . . . . ?
N4 Tb1 O3 C8 -27.9(4) . . . . ?
N4 Tb1 O5 C15 145.0(4) . . . . ?
N4 Tb1 O1 C1 112.5(4) . . . . ?
N4 Tb1 N7 C16 -59.9(5) . . . . ?
N4 Tb1 N7 C19 123.6(5) . . . . ?
N4 Tb1 N1 C2 -134.5(4) . . . . ?
N4 Tb1 N1 C7 46.4(6) . . . . ?
N4 C9 C10 C11 -175.7(5) . . . . ?
N4 C9 C10 C14 5.0(9) . . . . ?
N4 C9 C8 N5 173.9(5) . . . . ?
N4 C9 C8 O3 -4.9(8) . . . . ?
N4 C12 C13 C14 3.5(10) . . . . ?
C16 N7 C19 C20 -2.8(9) . . . . ?
C16 C17 C18 O6 -173.8(6) . . . . ?
C16 C17 C18 N9 6.1(9) . . . . ?
C16 C17 C21 C20 -0.7(9) . . . . ?
C12 C13 C14 C10 -4.1(9) . . . . ?
C8 C9 C10 C11 4.2(8) . . . . ?
C8 C9 C10 C14 -175.0(5) . . . . ?
C8 C9 N4 Tb1 -16.9(6) . . . . ?
C8 C9 N4 C12 174.3(5) . . . . ?
C17 C16 C15 O5 179.7(6) . . . . ?
C17 C16 C15 N8 -0.8(9) . . . . ?
N9 N8 C15 O5 -178.5(5) . . . . ?
N9 N8 C15 C16 2.0(9) . . . . ?
N8 N9 C18 C17 -5.4(9) . . . . ?
N8 N9 C18 O6 174.4(6) . . . . ?
C18 C17 C21 C20 -179.4(6) . . . . ?
C18 N9 N8 C15 1.4(9) . . . . ?
C19 N7 C16 C17 3.8(9) . . . . ?
C19 N7 C16 C15 -176.1(5) . . . . ?
C19 C20 C21 C17 1.5(9) . . . . ?
N1 Tb1 O3 C8 -164.0(5) . . . . ?
N1 Tb1 O5 C15 -102.6(5) . . . . ?
N1 Tb1 O1 C1 10.2(4) . . . . ?
N1 Tb1 N7 C16 127.1(4) . . . . ?
N1 Tb1 N7 C19 -49.3(5) . . . . ?
N1 Tb1 N4 C9 67.3(4) . . . . ?
N1 Tb1 N4 C12 -126.3(5) . . . . ?
C21 C17 C18 O6 4.9(10) . . . . ?
C21 C17 C18 N9 -175.2(6) . . . . ?
C15 C16 C17 C18 -3.5(9) . . . . ?
C15 C16 C17 C21 177.8(6) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 960631'