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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
#TrackingRef '19665_web_deposit_cif_file_0_Yang-YiYang_1366425386.1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 N3 O8 Tb'
_chemical_formula_weight         859.66

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.712(6)
_cell_length_b                   9.3734(14)
_cell_length_c                   26.150(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.367(2)
_cell_angle_gamma                90.00
_cell_volume                     7146.4(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8552
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.03

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15046
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6189
_reflns_number_gt                4921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6189
_refine_ls_number_parameters     486
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.249064(6) -0.02916(2) 0.483932(9) 0.01457(8) Uani 1 1 d . . .
O1 O 0.22889(9) -0.1562(3) 0.53727(13) 0.0222(6) Uani 1 1 d . . .
O4 O 0.18270(8) -0.1482(3) 0.39640(13) 0.0213(6) Uani 1 1 d . . .
O5 O 0.20487(8) 0.1430(3) 0.47943(13) 0.0205(6) Uani 1 1 d . . .
O6 O 0.30679(8) 0.1313(3) 0.51012(14) 0.0213(6) Uani 1 1 d . . .
O8 O 0.21050(10) 0.1119(3) 0.38062(14) 0.0246(7) Uani 1 1 d D . .
H8 H 0.2129(16) 0.1983(17) 0.3936(18) 0.037 Uiso 1 1 d D . .
O2 O 0.27568(9) -0.1305(3) 0.43125(13) 0.0213(6) Uani 1 1 d . . .
O3 O 0.31827(8) -0.1321(3) 0.57192(13) 0.0234(6) Uani 1 1 d . . .
N2 N 0.38972(11) -0.4368(3) 0.72565(16) 0.0233(8) Uani 1 1 d . . .
H2 H 0.3619 -0.4552 0.6889 0.028 Uiso 1 1 calc R . .
O7 O 0.29823(11) 0.0981(4) 0.61337(17) 0.0390(8) Uani 1 1 d D . .
H7 H 0.3216(11) 0.073(5) 0.616(2) 0.058 Uiso 1 1 d D . .
N3 N 0.11179(11) 0.4380(4) 0.45716(18) 0.0258(9) Uani 1 1 d . . .
H3 H 0.1413 0.4567 0.4815 0.031 Uiso 1 1 calc R . .
C8 C 0.17857(15) -0.4861(5) 0.6612(2) 0.0252(10) Uani 1 1 d . . .
C21 C 0.40991(13) -0.5396(4) 0.7759(2) 0.0214(9) Uani 1 1 d . . .
C7 C 0.18556(15) -0.0237(4) 0.5786(2) 0.0256(10) Uani 1 1 d . . .
H7A H 0.1926 0.0278 0.5547 0.031 Uiso 1 1 calc R . .
C16 C 0.40933(13) -0.3088(4) 0.72824(19) 0.0188(9) Uani 1 1 d . . .
C15 C 0.38442(12) -0.2087(4) 0.67589(19) 0.0173(8) Uani 1 1 d . . .
C20 C 0.40567(13) -0.0796(4) 0.6821(2) 0.0225(9) Uani 1 1 d . . .
H20 H 0.3891 -0.0122 0.6471 0.027 Uiso 1 1 calc R . .
C34 C 0.08485(14) 0.5401(4) 0.4578(2) 0.0233(9) Uani 1 1 d . . .
C27 C 0.17843(13) 0.2424(4) 0.46912(18) 0.0152(8) Uani 1 1 d . . .
C2 C 0.19535(13) -0.1689(4) 0.58943(19) 0.0205(9) Uani 1 1 d . . .
N1 N 0.19337(12) -0.3909(4) 0.63586(18) 0.0289(9) Uani 1 1 d . . .
H1 H 0.2106 -0.4274 0.6273 0.035 Uiso 1 1 calc R . .
C29 C 0.09680(13) 0.3109(4) 0.42225(19) 0.0201(9) Uani 1 1 d . . .
C28 C 0.12863(13) 0.2125(4) 0.43030(19) 0.0188(8) Uani 1 1 d . . .
C14 C 0.33688(13) -0.2333(4) 0.6131(2) 0.0195(9) Uani 1 1 d . . .
C35 C 0.05075(15) 0.5045(5) 0.4617(2) 0.0284(10) Uani 1 1 d . . .
H35 H 0.0447 0.4071 0.4636 0.034 Uiso 1 1 calc R . .
C26 C 0.40580(14) -0.6829(5) 0.7591(2) 0.0280(10) Uani 1 1 d . . .
H26 H 0.3912 -0.7092 0.7146 0.034 Uiso 1 1 calc R . .
C17 C 0.45514(14) -0.2764(5) 0.7826(2) 0.0254(10) Uani 1 1 d . . .
H17 H 0.4728 -0.3442 0.8172 0.030 Uiso 1 1 calc R . .
C33 C 0.11243(13) 0.0815(5) 0.3974(2) 0.0246(9) Uani 1 1 d . . .
H33 H 0.1338 0.0137 0.4041 0.030 Uiso 1 1 calc R . .
C3 C 0.18351(14) -0.2468(4) 0.6233(2) 0.0212(9) Uani 1 1 d . . .
C13 C 0.13291(15) -0.4971(5) 0.6342(2) 0.0309(11) Uani 1 1 d . . .
H13 H 0.1106 -0.4358 0.5989 0.037 Uiso 1 1 calc R . .
C1 C 0.21724(13) -0.2355(4) 0.5637(2) 0.0213(9) Uani 1 1 d . . .
C39 C 0.09406(14) 0.6842(5) 0.4573(2) 0.0260(10) Uani 1 1 d . . .
H39 H 0.1170 0.7108 0.4544 0.031 Uiso 1 1 calc R . .
C5 C 0.15509(16) -0.0296(5) 0.6351(3) 0.0358(12) Uani 1 1 d . . .
H5 H 0.1415 0.0177 0.6509 0.043 Uiso 1 1 calc R . .
C22 C 0.43161(15) -0.5041(5) 0.8414(2) 0.0295(10) Uani 1 1 d . . .
H22 H 0.4342 -0.4067 0.8534 0.035 Uiso 1 1 calc R . .
C30 C 0.04998(14) 0.2757(5) 0.3769(2) 0.0267(10) Uani 1 1 d . . .
H30 H 0.0280 0.3425 0.3689 0.032 Uiso 1 1 calc R . .
C32 C 0.06608(14) 0.0476(5) 0.3550(2) 0.0295(11) Uani 1 1 d . . .
H32 H 0.0559 -0.0429 0.3340 0.035 Uiso 1 1 calc R . .
C19 C 0.44950(14) -0.0476(5) 0.7368(2) 0.0276(10) Uani 1 1 d . . .
H19 H 0.4625 0.0427 0.7408 0.033 Uiso 1 1 calc R . .
C38 C 0.06967(15) 0.7889(5) 0.4612(2) 0.0340(11) Uani 1 1 d . . .
H38 H 0.0769 0.8866 0.4626 0.041 Uiso 1 1 calc R . .
C4 C 0.16366(14) -0.1730(5) 0.6457(2) 0.0282(10) Uani 1 1 d . . .
H4 H 0.1559 -0.2233 0.6689 0.034 Uiso 1 1 calc R . .
C25 C 0.42321(15) -0.7882(5) 0.8076(2) 0.0333(11) Uani 1 1 d . . .
H25 H 0.4196 -0.8859 0.7956 0.040 Uiso 1 1 calc R . .
C12 C 0.11976(15) -0.5958(5) 0.6579(2) 0.0348(11) Uani 1 1 d . . .
H12 H 0.0886 -0.6001 0.6399 0.042 Uiso 1 1 calc R . .
C18 C 0.47491(14) -0.1492(5) 0.7868(2) 0.0305(10) Uani 1 1 d . . .
H18 H 0.5060 -0.1304 0.8238 0.037 Uiso 1 1 calc R . .
C6 C 0.16608(17) 0.0480(5) 0.6013(3) 0.0371(12) Uani 1 1 d . . .
H6 H 0.1603 0.1476 0.5941 0.045 Uiso 1 1 calc R . .
C9 C 0.21023(15) -0.5787(5) 0.7123(2) 0.0362(11) Uani 1 1 d . . .
H9 H 0.2417 -0.5712 0.7322 0.043 Uiso 1 1 calc R . .
C31 C 0.03513(14) 0.1481(5) 0.3440(2) 0.0301(10) Uani 1 1 d . . .
H31 H 0.0032 0.1285 0.3133 0.036 Uiso 1 1 calc R . .
C24 C 0.44530(16) -0.7519(5) 0.8721(2) 0.0356(12) Uani 1 1 d . . .
H24 H 0.4576 -0.8239 0.9050 0.043 Uiso 1 1 calc R . .
C11 C 0.15121(16) -0.6891(5) 0.7077(3) 0.0394(12) Uani 1 1 d . . .
H11 H 0.1417 -0.7582 0.7235 0.047 Uiso 1 1 calc R . .
C40 C 0.21580(17) 0.1061(6) 0.3316(2) 0.0407(13) Uani 1 1 d D . .
H40A H 0.1925 0.1661 0.2939 0.061 Uiso 1 1 calc R . .
H40B H 0.2122 0.0073 0.3166 0.061 Uiso 1 1 calc R . .
H40C H 0.2464 0.1408 0.3502 0.061 Uiso 1 1 calc R . .
C23 C 0.44956(15) -0.6091(6) 0.8893(2) 0.0368(12) Uani 1 1 d . . .
H23 H 0.4648 -0.5832 0.9340 0.044 Uiso 1 1 calc R . .
C37 C 0.03534(16) 0.7526(5) 0.4631(2) 0.0353(12) Uani 1 1 d . . .
H37 H 0.0182 0.8247 0.4644 0.042 Uiso 1 1 calc R . .
C10 C 0.19649(16) -0.6809(5) 0.7343(2) 0.0414(13) Uani 1 1 d . . .
H10 H 0.2183 -0.7459 0.7679 0.050 Uiso 1 1 calc R . .
C36 C 0.02583(14) 0.6101(5) 0.4630(2) 0.0338(11) Uani 1 1 d . . .
H36 H 0.0018 0.5845 0.4639 0.041 Uiso 1 1 calc R . .
C41 C 0.3031(2) 0.0353(7) 0.6657(3) 0.0665(19) Uani 1 1 d D . .
H41A H 0.3010 -0.0686 0.6604 0.100 Uiso 1 1 calc R . .
H41B H 0.2787 0.0695 0.6662 0.100 Uiso 1 1 calc R . .
H41C H 0.3330 0.0608 0.7075 0.100 Uiso 1 1 calc R . .


_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 O5 2.269(3) . ?
Tb1 O1 2.300(3) . ?
Tb1 O3 2.328(3) . ?
Tb1 O4 2.341(3) . ?
Tb1 O2 2.358(3) . ?
Tb1 O6 2.362(3) . ?
Tb1 O8 2.486(3) . ?
Tb1 O7 2.891(4) . ?
O1 C1 1.267(5) . ?
O4 C14 1.268(5) 7_546 ?
O5 C27 1.263(4) . ?
O6 C27 1.274(4) 7_556 ?
O8 C40 1.419(5) . ?
O8 H8 0.860(10) . ?
O2 C1 1.273(5) 7_546 ?
O3 C14 1.263(5) . ?
N2 C16 1.388(5) . ?
N2 C21 1.403(5) . ?
N2 H2 0.8800 . ?
O7 C41 1.391(7) . ?
O7 H7 0.879(10) . ?
N3 C29 1.385(5) . ?
N3 C34 1.403(5) . ?
N3 H3 0.8800 . ?
C8 C13 1.389(6) . ?
C8 C9 1.392(6) . ?
C8 N1 1.421(5) . ?
C21 C22 1.390(6) . ?
C21 C26 1.391(6) . ?
C7 C6 1.376(6) . ?
C7 C2 1.392(6) . ?
C7 H7A 0.9500 . ?
C16 C17 1.408(5) . ?
C16 C15 1.416(5) . ?
C15 C20 1.402(5) . ?
C15 C14 1.493(5) . ?
C20 C19 1.367(6) . ?
C20 H20 0.9500 . ?
C34 C35 1.395(6) . ?
C34 C39 1.396(6) . ?
C27 O6 1.274(4) 7_556 ?
C27 C28 1.490(5) . ?
C2 C3 1.420(5) . ?
C2 C1 1.494(5) . ?
N1 C3 1.384(5) . ?
N1 H1 0.8800 . ?
C29 C30 1.406(5) . ?
C29 C28 1.420(5) . ?
C28 C33 1.398(6) . ?
C14 O4 1.268(4) 7_546 ?
C35 C36 1.380(6) . ?
C35 H35 0.9500 . ?
C26 C25 1.400(6) . ?
C26 H26 0.9500 . ?
C17 C18 1.373(6) . ?
C17 H17 0.9500 . ?
C33 C32 1.388(6) . ?
C33 H33 0.9500 . ?
C3 C4 1.393(6) . ?
C13 C12 1.371(6) . ?
C13 H13 0.9500 . ?
C1 O2 1.273(5) 7_546 ?
C39 C38 1.392(6) . ?
C39 H39 0.9500 . ?
C5 C4 1.369(6) . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C30 C31 1.369(6) . ?
C30 H30 0.9500 . ?
C32 C31 1.380(6) . ?
C32 H32 0.9500 . ?
C19 C18 1.394(6) . ?
C19 H19 0.9500 . ?
C38 C37 1.369(7) . ?
C38 H38 0.9500 . ?
C4 H4 0.9500 . ?
C25 C24 1.369(7) . ?
C25 H25 0.9500 . ?
C12 C11 1.382(6) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C24 C23 1.388(7) . ?
C24 H24 0.9500 . ?
C11 C10 1.378(6) . ?
C11 H11 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C23 H23 0.9500 . ?
C37 C36 1.384(6) . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C36 H36 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
O5 Tb1 O1 83.39(10) . . ?
O5 Tb1 O3 132.25(10) . . ?
O1 Tb1 O3 77.33(9) . . ?
O5 Tb1 O4 89.63(9) . . ?
O1 Tb1 O4 77.67(9) . . ?
O3 Tb1 O4 127.00(10) . . ?
O5 Tb1 O2 145.80(9) . . ?
O1 Tb1 O2 124.94(10) . . ?
O3 Tb1 O2 77.57(10) . . ?
O4 Tb1 O2 79.86(9) . . ?
O5 Tb1 O6 94.23(9) . . ?
O1 Tb1 O6 138.81(10) . . ?
O3 Tb1 O6 74.23(9) . . ?
O4 Tb1 O6 143.52(10) . . ?
O2 Tb1 O6 76.73(9) . . ?
O5 Tb1 O8 70.19(9) . . ?
O1 Tb1 O8 138.09(9) . . ?
O3 Tb1 O8 144.20(9) . . ?
O4 Tb1 O8 70.44(10) . . ?
O2 Tb1 O8 75.63(9) . . ?
O6 Tb1 O8 76.85(9) . . ?
O5 Tb1 O7 70.84(9) . . ?
O1 Tb1 O7 73.54(10) . . ?
O3 Tb1 O7 61.93(9) . . ?
O4 Tb1 O7 146.66(9) . . ?
O2 Tb1 O7 130.97(9) . . ?
O6 Tb1 O7 66.99(9) . . ?
O8 Tb1 O7 123.48(10) . . ?
C1 O1 Tb1 175.0(3) . . ?
C14 O4 Tb1 137.5(3) 7_546 . ?
C27 O5 Tb1 172.2(3) . . ?
C27 O6 Tb1 142.1(2) 7_556 . ?
C40 O8 Tb1 129.9(2) . . ?
C40 O8 H8 110.7(18) . . ?
Tb1 O8 H8 103(2) . . ?
C1 O2 Tb1 118.4(2) 7_546 . ?
C14 O3 Tb1 145.4(2) . . ?
C16 N2 C21 126.3(3) . . ?
C16 N2 H2 116.8 . . ?
C21 N2 H2 116.8 . . ?
C41 O7 Tb1 124.3(3) . . ?
C41 O7 H7 108.6(19) . . ?
Tb1 O7 H7 81(3) . . ?
C29 N3 C34 126.8(3) . . ?
C29 N3 H3 116.6 . . ?
C34 N3 H3 116.6 . . ?
C13 C8 C9 118.3(4) . . ?
C13 C8 N1 122.4(4) . . ?
C9 C8 N1 119.1(4) . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 N2 122.3(4) . . ?
C26 C21 N2 118.7(4) . . ?
C6 C7 C2 122.4(4) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
N2 C16 C17 120.7(4) . . ?
N2 C16 C15 121.3(3) . . ?
C17 C16 C15 118.0(4) . . ?
C20 C15 C16 118.7(4) . . ?
C20 C15 C14 117.4(4) . . ?
C16 C15 C14 123.9(4) . . ?
C19 C20 C15 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
C35 C34 C39 118.5(4) . . ?
C35 C34 N3 123.1(4) . . ?
C39 C34 N3 118.3(4) . . ?
O5 C27 O6 121.5(3) . 7_556 ?
O5 C27 C28 119.3(3) . . ?
O6 C27 C28 119.2(3) 7_556 . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 117.9(4) . . ?
C3 C2 C1 123.3(4) . . ?
C3 N1 C8 126.7(4) . . ?
C3 N1 H1 116.6 . . ?
C8 N1 H1 116.6 . . ?
N3 C29 C30 121.8(4) . . ?
N3 C29 C28 120.5(3) . . ?
C30 C29 C28 117.7(4) . . ?
C33 C28 C29 118.8(4) . . ?
C33 C28 C27 117.1(3) . . ?
C29 C28 C27 124.1(4) . . ?
O4 C14 O3 123.4(4) 7_546 . ?
O4 C14 C15 119.7(3) 7_546 . ?
O3 C14 C15 116.9(3) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C21 C26 C25 119.9(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C32 C33 C28 122.0(4) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
N1 C3 C4 121.3(4) . . ?
N1 C3 C2 120.5(3) . . ?
C4 C3 C2 118.2(4) . . ?
C12 C13 C8 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O1 C1 O2 120.9(4) . 7_546 ?
O1 C1 C2 118.9(3) . . ?
O2 C1 C2 120.3(3) 7_546 . ?
C38 C39 C34 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C37 C38 C39 120.7(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 935032'
#######################################################################
#
#                 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_2
#TrackingRef '19666_web_deposit_cif_file_1_Yang-YiYang_1366425386.2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 N4 O6 Tb'
_chemical_formula_weight         836.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.5637(19)
_cell_length_b                   9.1926(2)
_cell_length_c                   26.6219(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.649(8)
_cell_angle_gamma                90.00
_cell_volume                     7078.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7087
_cell_measurement_theta_min      3.0533
_cell_measurement_theta_max      62.3717

_exptl_crystal_description       needle
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    10.277
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.1485
_exptl_absorpt_correction_T_max  0.4264
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11744
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         62.46
_reflns_number_total             5548
_reflns_number_gt                5230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+1.8452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5548
_refine_ls_number_parameters     470
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.248269(5) 1.038951(17) 0.981895(7) 0.01436(8) Uani 1 1 d . . .
O1 O 0.18541(7) 1.1591(2) 0.88951(9) 0.0200(4) Uani 1 1 d . . .
O6 O 0.28462(8) 1.1130(2) 0.94092(11) 0.0260(5) Uani 1 1 d . . .
O4 O 0.20707(7) 0.8669(2) 0.98300(10) 0.0226(4) Uani 1 1 d . . .
O5 O 0.28116(7) 1.3189(2) 0.97895(10) 0.0255(5) Uani 1 1 d . . .
O3 O 0.30671(7) 0.8677(2) 1.01902(10) 0.0230(4) Uani 1 1 d . . .
O2 O 0.31047(7) 1.1068(2) 1.08531(10) 0.0268(5) Uani 1 1 d . . .
N4 N 0.21650(10) 0.8672(3) 0.88314(13) 0.0313(6) Uani 1 1 d U . .
C2 C 0.11883(10) 1.3093(3) 0.81842(13) 0.0182(6) Uani 1 1 d . . .
C28 C 0.30953(10) 1.3242(3) 0.91975(14) 0.0193(6) Uani 1 1 d . . .
C30 C 0.33536(14) 1.5512(4) 0.9062(2) 0.0362(9) Uani 1 1 d . . .
H30 H 0.3407 1.6507 0.9138 0.043 Uiso 1 1 calc R . .
C13 C 0.06865(12) 1.0128(4) 0.65526(16) 0.0288(7) Uani 1 1 d . . .
H13 H 0.0679 1.1105 0.6456 0.035 Uiso 1 1 calc R . .
C17 C 0.43359(12) 0.5388(3) 1.15022(17) 0.0277(8) Uani 1 1 d . . .
H17 H 0.4436 0.4499 1.1719 0.033 Uiso 1 1 calc R . .
C15 C 0.37084(10) 0.7061(3) 1.07488(14) 0.0178(6) Uani 1 1 d . . .
C37 C 0.33992(13) 0.8096(4) 0.78062(18) 0.0347(8) Uani 1 1 d . . .
H37 H 0.3461 0.7436 0.7606 0.042 Uiso 1 1 calc R . .
C3 C 0.09853(11) 1.4412(3) 0.81431(15) 0.0221(6) Uani 1 1 d . . .
H3 H 0.1164 1.5102 0.8470 0.026 Uiso 1 1 calc R . .
C21 C 0.41503(11) 1.0380(3) 1.04680(15) 0.0238(7) Uani 1 1 d . . .
C8 C 0.08937(10) 0.9711(3) 0.71892(15) 0.0209(7) Uani 1 1 d . . .
C7 C 0.09167(10) 1.2046(3) 0.76797(13) 0.0183(6) Uani 1 1 d . . .
C29 C 0.31770(12) 1.4738(3) 0.93027(18) 0.0280(7) Uani 1 1 d . . .
H29 H 0.3110 1.5223 0.9541 0.034 Uiso 1 1 calc R . .
C34 C 0.32142(12) 1.0095(4) 0.84015(16) 0.0233(6) Uani 1 1 d . . .
C20 C 0.40312(10) 0.8063(3) 1.08303(14) 0.0200(6) Uani 1 1 d . . .
C9 C 0.09080(11) 0.8244(3) 0.73261(16) 0.0253(7) Uani 1 1 d . . .
H9 H 0.1046 0.7949 0.7749 0.030 Uiso 1 1 calc R . .
C4 C 0.05274(12) 1.4717(3) 0.76327(17) 0.0282(7) Uani 1 1 d . . .
H4 H 0.0399 1.5605 0.7611 0.034 Uiso 1 1 calc R . .
C18 C 0.46497(10) 0.6390(4) 1.15970(15) 0.0268(7) Uani 1 1 d . . .
H18 H 0.4964 0.6179 1.1887 0.032 Uiso 1 1 calc R . .
C16 C 0.38722(11) 0.5739(3) 1.10797(15) 0.0227(6) Uani 1 1 d . . .
H16 H 0.3661 0.5067 1.1013 0.027 Uiso 1 1 calc R . .
C5 C 0.02608(10) 1.3669(4) 0.71500(15) 0.0275(7) Uani 1 1 d . . .
H5 H -0.0050 1.3854 0.6808 0.033 Uiso 1 1 calc R . .
C1 C 0.16768(10) 1.2847(3) 0.87766(13) 0.0182(6) Uani 1 1 d . . .
C25 C 0.43304(11) 1.2900(4) 1.04586(15) 0.0313(7) Uani 1 1 d . . .
H25 H 0.4279 1.3883 1.0473 0.038 Uiso 1 1 calc R . .
C14 C 0.32031(10) 0.7385(3) 1.03412(13) 0.0175(6) Uani 1 1 d . . .
C39 C 0.36507(12) 1.0036(4) 0.85765(17) 0.0290(7) Uani 1 1 d . . .
H39 H 0.3883 1.0663 0.8893 0.035 Uiso 1 1 calc R . .
C19 C 0.45018(10) 0.7692(3) 1.12678(15) 0.0249(7) Uani 1 1 d . . .
H19 H 0.4719 0.8344 1.1337 0.030 Uiso 1 1 calc R . .
C6 C 0.04490(10) 1.2371(3) 0.71714(14) 0.0226(6) Uani 1 1 d . . .
H6 H 0.0263 1.1691 0.6842 0.027 Uiso 1 1 calc R . .
C22 C 0.44667(12) 0.9969(4) 1.03834(17) 0.0302(7) Uani 1 1 d . . .
H22 H 0.4508 0.8990 1.0345 0.036 Uiso 1 1 calc R . .
C27 C 0.29067(10) 1.2501(3) 0.94748(13) 0.0209(6) Uani 1 1 d . . .
C26 C 0.40876(10) 1.1857(3) 1.05074(15) 0.0258(7) Uani 1 1 d . . .
H26 H 0.3880 1.2147 1.0567 0.031 Uiso 1 1 calc R . .
C38 C 0.37379(12) 0.9041(4) 0.82774(18) 0.0338(8) Uani 1 1 d . . .
H38 H 0.4030 0.9007 0.8396 0.041 Uiso 1 1 calc R . .
C33 C 0.31995(10) 1.2501(3) 0.88366(14) 0.0227(6) Uani 1 1 d . . .
C31 C 0.34511(14) 1.4788(4) 0.8707(2) 0.0352(9) Uani 1 1 d . . .
H31 H 0.3568 1.5306 0.8540 0.042 Uiso 1 1 calc R . .
C35 C 0.28721(12) 0.9147(4) 0.79291(17) 0.0305(7) Uani 1 1 d . . .
H35 H 0.2579 0.9181 0.7808 0.037 Uiso 1 1 calc R . .
C24 C 0.46521(12) 1.2471(4) 1.03882(15) 0.0333(8) Uani 1 1 d . . .
H24 H 0.4821 1.3163 1.0363 0.040 Uiso 1 1 calc R . .
C32 C 0.33780(11) 1.3316(4) 0.85960(16) 0.0283(7) Uani 1 1 d . . .
H32 H 0.3448 1.2852 0.8358 0.034 Uiso 1 1 calc R . .
C36 C 0.29672(13) 0.8149(4) 0.76372(17) 0.0338(8) Uani 1 1 d . . .
H36 H 0.2738 0.7510 0.7325 0.041 Uiso 1 1 calc R . .
C10 C 0.07175(12) 0.7217(4) 0.68340(18) 0.0326(8) Uani 1 1 d . . .
H10 H 0.0731 0.6236 0.6930 0.039 Uiso 1 1 calc R . .
C11 C 0.05075(12) 0.7639(4) 0.61998(18) 0.0347(8) Uani 1 1 d . . .
H11 H 0.0379 0.6947 0.5871 0.042 Uiso 1 1 calc R . .
C23 C 0.47179(12) 1.1010(4) 1.03565(16) 0.0334(8) Uani 1 1 d . . .
H23 H 0.4936 1.0721 1.0316 0.040 Uiso 1 1 calc R . .
C12 C 0.04912(12) 0.9097(4) 0.60617(16) 0.0341(8) Uani 1 1 d . . .
H12 H 0.0348 0.9389 0.5637 0.041 Uiso 1 1 calc R . .
N2 N 0.38819(9) 0.9366(3) 1.04916(14) 0.0255(6) Uani 1 1 d . . .
H2 H 0.3595 0.9577 1.0273 0.031 Uiso 1 1 calc R . .
N1 N 0.11065(9) 1.0731(3) 0.76994(12) 0.0216(5) Uani 1 1 d . . .
H1 H 0.1378 1.0522 0.8054 0.026 Uiso 1 1 calc R . .
N3 N 0.31092(10) 1.1032(3) 0.87105(14) 0.0296(6) Uani 1 1 d . . .
H3A H 0.2971 1.0637 0.8837 0.035 Uiso 1 1 calc R . .
C41 C 0.21034(11) 0.7644(4) 0.85491(15) 0.0285(7) Uani 1 1 d U . .
C40 C 0.20224(15) 0.6292(4) 0.81962(19) 0.0457(10) Uani 1 1 d . . .
H40A H 0.1751 0.6397 0.7748 0.069 Uiso 1 1 calc R . .
H40B H 0.1980 0.5504 0.8389 0.069 Uiso 1 1 calc R . .
H40C H 0.2284 0.6092 0.8221 0.069 Uiso 1 1 calc R . .


_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 O4 2.2264(19) . ?
Tb1 O2 2.285(2) . ?
Tb1 O6 2.3276(19) . ?
Tb1 O1 2.3309(19) . ?
Tb1 O5 2.343(2) 7_577 ?
Tb1 O3 2.3463(19) . ?
Tb1 N4 2.612(3) . ?
Tb1 O5 2.877(2) . ?
Tb1 C27 3.001(3) . ?
Tb1 Tb1 3.9802(3) 7_577 ?
O1 C1 1.268(4) . ?
O6 C27 1.273(4) . ?
O4 C14 1.267(3) 7_567 ?
O5 C27 1.269(3) . ?
O5 Tb1 2.343(2) 7_577 ?
O3 C14 1.254(4) . ?
O2 C1 1.268(4) 7_577 ?
N4 C41 1.136(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.422(4) . ?
C2 C1 1.487(4) . ?
C28 C29 1.398(4) . ?
C28 C33 1.421(4) . ?
C28 C27 1.476(4) . ?
C30 C29 1.378(5) . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C13 C12 1.385(5) . ?
C13 C8 1.393(5) . ?
C13 H13 0.9300 . ?
C17 C16 1.379(5) . ?
C17 C18 1.386(5) . ?
C17 H17 0.9300 . ?
C15 C16 1.393(4) . ?
C15 C20 1.424(4) . ?
C15 C14 1.497(4) . ?
C37 C36 1.381(5) . ?
C37 C38 1.382(5) . ?
C37 H37 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C21 C26 1.394(5) . ?
C21 C22 1.395(5) . ?
C21 N2 1.404(4) . ?
C8 C9 1.390(4) . ?
C8 N1 1.406(4) . ?
C7 N1 1.387(4) . ?
C7 C6 1.405(4) . ?
C29 H29 0.9300 . ?
C34 C35 1.389(5) . ?
C34 C39 1.390(5) . ?
C34 N3 1.411(4) . ?
C20 N2 1.385(4) . ?
C20 C19 1.404(4) . ?
C9 C10 1.387(5) . ?
C9 H9 0.9300 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C5 C6 1.370(5) . ?
C5 H5 0.9300 . ?
C1 O2 1.268(4) 7_577 ?
C25 C26 1.385(5) . ?
C25 C24 1.393(5) . ?
C25 H25 0.9300 . ?
C14 O4 1.267(3) 7_567 ?
C39 C38 1.383(5) . ?
C39 H39 0.9300 . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?
C38 H38 0.9300 . ?
C33 N3 1.381(4) . ?
C33 C32 1.403(4) . ?
C31 C32 1.375(5) . ?
C31 H31 0.9300 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9300 . ?
C24 C23 1.378(5) . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C36 H36 0.9300 . ?
C10 C11 1.387(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
N2 H2 0.8600 . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?
C41 C40 1.467(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
O4 Tb1 O2 111.29(8) . . ?
O4 Tb1 O6 146.56(7) . . ?
O2 Tb1 O6 91.73(8) . . ?
O4 Tb1 O1 96.08(7) . . ?
O2 Tb1 O1 135.29(7) . . ?
O6 Tb1 O1 82.49(7) . . ?
O4 Tb1 O5 82.01(8) . 7_577 ?
O2 Tb1 O5 73.84(7) . 7_577 ?
O6 Tb1 O5 129.05(7) . 7_577 ?
O1 Tb1 O5 75.95(7) . 7_577 ?
O4 Tb1 O3 89.38(7) . . ?
O2 Tb1 O3 73.32(7) . . ?
O6 Tb1 O3 73.89(7) . . ?
O1 Tb1 O3 143.90(7) . . ?
O5 Tb1 O3 140.11(7) 7_577 . ?
O4 Tb1 N4 73.08(8) . . ?
O2 Tb1 N4 146.82(8) . . ?
O6 Tb1 N4 74.50(8) . . ?
O1 Tb1 N4 73.72(8) . . ?
O5 Tb1 N4 137.97(8) 7_577 . ?
O3 Tb1 N4 73.88(8) . . ?
O4 Tb1 O5 161.82(7) . . ?
O2 Tb1 O5 70.24(7) . . ?
O6 Tb1 O5 48.34(6) . . ?
O1 Tb1 O5 73.20(7) . . ?
O5 Tb1 O5 81.14(7) 7_577 . ?
O3 Tb1 O5 107.99(6) . . ?
N4 Tb1 O5 116.19(8) . . ?
O4 Tb1 C27 166.52(8) . . ?
O2 Tb1 C27 81.80(8) . . ?
O6 Tb1 C27 23.59(8) . . ?
O1 Tb1 C27 75.47(7) . . ?
O5 Tb1 C27 105.55(8) 7_577 . ?
O3 Tb1 C27 91.51(7) . . ?
N4 Tb1 C27 94.25(8) . . ?
O5 Tb1 C27 24.82(7) . . ?
O4 Tb1 Tb1 127.23(5) . 7_577 ?
O2 Tb1 Tb1 65.90(5) . 7_577 ?
O6 Tb1 Tb1 83.70(5) . 7_577 ?
O1 Tb1 Tb1 69.40(5) . 7_577 ?
O5 Tb1 Tb1 45.58(5) 7_577 7_577 ?
O3 Tb1 Tb1 132.44(5) . 7_577 ?
N4 Tb1 Tb1 139.13(6) . 7_577 ?
O5 Tb1 Tb1 35.56(4) . 7_577 ?
C27 Tb1 Tb1 60.11(5) . 7_577 ?
C1 O1 Tb1 135.36(18) . . ?
C27 O6 Tb1 109.38(17) . . ?
C14 O4 Tb1 161.79(19) 7_567 . ?
C27 O5 Tb1 169.5(2) . 7_577 ?
C27 O5 Tb1 83.05(17) . . ?
Tb1 O5 Tb1 98.86(7) 7_577 . ?
C14 O3 Tb1 148.33(18) . . ?
C1 O2 Tb1 143.98(19) 7_577 . ?
C41 N4 Tb1 159.7(3) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 117.2(3) . . ?
C7 C2 C1 123.7(3) . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 C27 117.9(3) . . ?
C33 C28 C27 123.0(3) . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 C14 118.4(3) . . ?
C20 C15 C14 123.0(3) . . ?
C36 C37 C38 118.9(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C26 C21 C22 118.6(3) . . ?
C26 C21 N2 118.9(3) . . ?
C22 C21 N2 122.6(3) . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 N1 119.4(3) . . ?
C13 C8 N1 121.6(3) . . ?
N1 C7 C6 121.3(3) . . ?
N1 C7 C2 120.8(3) . . ?
C6 C7 C2 117.9(3) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C35 C34 C39 119.4(3) . . ?
C35 C34 N3 118.0(3) . . ?
C39 C34 N3 122.5(3) . . ?
N2 C20 C19 121.5(3) . . ?
N2 C20 C15 120.5(3) . . ?
C19 C20 C15 118.0(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O2 C1 O1 123.1(3) 7_577 . ?
O2 C1 C2 117.0(3) 7_577 . ?
O1 C1 C2 119.9(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
O3 C14 O4 122.5(3) . 7_567 ?
O3 C14 C15 119.3(3) . . ?
O4 C14 C15 118.1(2) 7_567 . ?
C38 C39 C34 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O5 C27 O6 118.9(3) . . ?
O5 C27 C28 121.8(3) . . ?
O6 C27 C28 119.3(3) . . ?
O5 C27 Tb1 72.13(15) . . ?
O6 C27 Tb1 47.03(13) . . ?
C28 C27 Tb1 165.7(2) . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
N3 C33 C32 121.7(3) . . ?
N3 C33 C28 120.1(3) . . ?
C32 C33 C28 118.1(3) . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C20 N2 C21 126.8(3) . . ?
C20 N2 H2 116.6 . . ?
C21 N2 H2 116.6 . . ?
C7 N1 C8 125.6(3) . . ?
C7 N1 H1 117.2 . . ?
C8 N1 H1 117.2 . . ?
C33 N3 C34 128.5(3) . . ?
C33 N3 H3A 115.7 . . ?
C34 N3 H3A 115.7 . . ?
N4 C41 C40 178.4(4) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        62.46
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 935033'
#######################################################################
#
#                 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_3
#TrackingRef '19667_web_deposit_cif_file_2_Yang-YiYang_1366425386.3.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Tb (C13 H10 N O2) (C2 H6 O S)'
_chemical_formula_sum            'C41 H36 N3 O7 S Tb'
_chemical_formula_weight         873.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8541(3)
_cell_length_b                   28.4336(6)
_cell_length_c                   9.3044(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.754(2)
_cell_angle_gamma                90.00
_cell_volume                     3631.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8365
_cell_measurement_theta_min      3.1059
_cell_measurement_theta_max      76.5220

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    10.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1011
_exptl_absorpt_correction_T_max  0.6770

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20851
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         76.72
_reflns_number_total             7577
_reflns_number_gt                6850
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+102.7203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7577
_refine_ls_number_parameters     478
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2227
_refine_ls_wR_factor_gt          0.2204
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.53845(4) 0.49679(2) 0.30177(6) 0.01296(16) Uani 1 1 d . . .
S1 S 0.73229(17) 0.48547(9) 0.0958(3) 0.0171(5) Uani 1 1 d . . .
O1 O 0.5993(5) 0.5252(2) 0.5854(7) 0.0158(14) Uani 1 1 d U . .
O2 O 0.6783(5) 0.5380(3) 0.4013(7) 0.0162(14) Uani 1 1 d U . .
O3 O 0.4581(5) 0.4567(2) 0.1142(7) 0.0145(13) Uani 1 1 d U . .
O4 O 0.4367(5) 0.4474(2) -0.1246(7) 0.0132(13) Uani 1 1 d U . .
O5 O 0.4588(5) 0.5646(2) 0.3481(7) 0.0146(13) Uani 1 1 d U . .
O6 O 0.4042(5) 0.5683(2) 0.5631(7) 0.0138(13) Uani 1 1 d U . .
O7 O 0.6673(5) 0.4612(3) 0.1934(8) 0.0211(15) Uani 1 1 d U . .
N1 N 0.8662(6) 0.5625(3) 0.4435(9) 0.0209(18) Uani 1 1 d U . .
H1 H 0.8195 0.5489 0.3845 0.025 Uiso 1 1 calc R . .
N2 N 0.3689(6) 0.3633(3) -0.2243(9) 0.0193(18) Uani 1 1 d U . .
H2 H 0.3753 0.3936 -0.2396 0.023 Uiso 1 1 calc R . .
N3 N 0.2827(6) 0.6387(3) 0.6096(9) 0.0156(16) Uani 1 1 d U . .
H3A H 0.3118 0.6125 0.6424 0.019 Uiso 1 1 calc R . .
C1 C 0.6770(7) 0.5391(3) 0.5367(10) 0.0139(18) Uani 1 1 d U . .
C2 C 0.7628(7) 0.5555(3) 0.6365(11) 0.0151(19) Uani 1 1 d U . .
C3 C 0.7523(8) 0.5617(4) 0.7817(11) 0.019(2) Uani 1 1 d U . .
H3B H 0.6915 0.5540 0.8125 0.023 Uiso 1 1 calc R . .
C4 C 0.8258(8) 0.5786(4) 0.8832(12) 0.023(2) Uani 1 1 d U . .
H4 H 0.8170 0.5821 0.9821 0.028 Uiso 1 1 calc R . .
C5 C 0.9145(8) 0.5902(4) 0.8342(12) 0.021(2) Uani 1 1 d U . .
H5 H 0.9666 0.6022 0.9011 0.025 Uiso 1 1 calc R . .
C6 C 0.9270(7) 0.5847(4) 0.6921(11) 0.018(2) Uani 1 1 d U . .
H6 H 0.9876 0.5930 0.6623 0.022 Uiso 1 1 calc R . .
C7 C 0.8528(7) 0.5670(3) 0.5888(10) 0.0135(18) Uani 1 1 d U . .
C8 C 0.9489(7) 0.5780(4) 0.3841(11) 0.018(2) Uani 1 1 d U . .
C9 C 0.9376(8) 0.6120(4) 0.2766(12) 0.024(2) Uani 1 1 d U . .
H9 H 0.8751 0.6247 0.2438 0.029 Uiso 1 1 calc R . .
C10 C 1.0192(8) 0.6275(4) 0.2167(12) 0.024(2) Uani 1 1 d U . .
H10 H 1.0114 0.6507 0.1425 0.029 Uiso 1 1 calc R . .
C11 C 1.1111(8) 0.6098(4) 0.2634(11) 0.021(2) Uani 1 1 d U . .
H11 H 1.1666 0.6214 0.2250 0.026 Uiso 1 1 calc R . .
C12 C 1.1203(8) 0.5746(4) 0.3675(12) 0.021(2) Uani 1 1 d U . .
H12 H 1.1822 0.5609 0.3976 0.025 Uiso 1 1 calc R . .
C13 C 1.0398(7) 0.5593(4) 0.4279(11) 0.019(2) Uani 1 1 d U . .
H13 H 1.0475 0.5356 0.5005 0.022 Uiso 1 1 calc R . .
C14 C 0.4468(6) 0.4303(3) 0.0045(10) 0.0102(17) Uani 1 1 d U . .
C15 C 0.4440(7) 0.3783(3) 0.0233(10) 0.0139(18) Uani 1 1 d U . .
C16 C 0.4828(7) 0.3600(4) 0.1612(10) 0.0156(19) Uani 1 1 d U . .
H16 H 0.5059 0.3810 0.2376 0.019 Uiso 1 1 calc R . .
C17 C 0.4874(7) 0.3127(4) 0.1856(11) 0.019(2) Uani 1 1 d U . .
H17 H 0.5142 0.3011 0.2782 0.023 Uiso 1 1 calc R . .
C18 C 0.4530(8) 0.2813(4) 0.0754(11) 0.020(2) Uani 1 1 d U . .
H18 H 0.4570 0.2484 0.0924 0.024 Uiso 1 1 calc R . .
C19 C 0.4134(7) 0.2981(4) -0.0571(11) 0.017(2) Uani 1 1 d U . .
H19 H 0.3894 0.2763 -0.1307 0.021 Uiso 1 1 calc R . .
C20 C 0.4068(7) 0.3466(4) -0.0886(11) 0.0155(19) Uani 1 1 d U . .
C21 C 0.3209(7) 0.3367(4) -0.3411(11) 0.017(2) Uani 1 1 d U . .
C22 C 0.3419(8) 0.3455(4) -0.4792(11) 0.019(2) Uani 1 1 d U . .
H22 H 0.3927 0.3668 -0.4927 0.023 Uiso 1 1 calc R . .
C23 C 0.2887(8) 0.3234(4) -0.6009(12) 0.021(2) Uani 1 1 d U . .
H23 H 0.3028 0.3296 -0.6962 0.026 Uiso 1 1 calc R . .
C24 C 0.2161(8) 0.2925(4) -0.5777(11) 0.021(2) Uani 1 1 d U . .
H24 H 0.1792 0.2776 -0.6585 0.026 Uiso 1 1 calc R . .
C25 C 0.1952(9) 0.2826(4) -0.4401(13) 0.027(2) Uani 1 1 d U . .
H25 H 0.1453 0.2607 -0.4270 0.032 Uiso 1 1 calc R . .
C26 C 0.2475(8) 0.3048(4) -0.3198(12) 0.021(2) Uani 1 1 d U . .
H26 H 0.2332 0.2983 -0.2247 0.026 Uiso 1 1 calc R . .
C27 C 0.4131(7) 0.5852(3) 0.4369(10) 0.0124(18) Uani 1 1 d U . .
C28 C 0.3694(7) 0.6317(3) 0.3975(10) 0.0144(19) Uani 1 1 d U . .
C29 C 0.3907(7) 0.6521(4) 0.2683(11) 0.018(2) Uani 1 1 d U . .
H29 H 0.4292 0.6346 0.2102 0.022 Uiso 1 1 calc R . .
C30 C 0.3592(8) 0.6955(4) 0.2211(11) 0.021(2) Uani 1 1 d U . .
H30 H 0.3751 0.7080 0.1326 0.025 Uiso 1 1 calc R . .
C31 C 0.3022(8) 0.7213(4) 0.3085(11) 0.020(2) Uani 1 1 d U . .
H31 H 0.2795 0.7518 0.2789 0.024 Uiso 1 1 calc R . .
C32 C 0.2793(8) 0.7028(4) 0.4355(11) 0.019(2) Uani 1 1 d U . .
H32 H 0.2424 0.7210 0.4940 0.023 Uiso 1 1 calc R . .
C33 C 0.3092(6) 0.6574(3) 0.4811(10) 0.0121(18) Uani 1 1 d U . .
C34 C 0.2138(7) 0.6580(3) 0.6906(11) 0.0158(19) Uani 1 1 d U . .
C35 C 0.2352(7) 0.6595(4) 0.8428(11) 0.017(2) Uani 1 1 d U . .
H35 H 0.2955 0.6476 0.8895 0.021 Uiso 1 1 calc R . .
C36 C 0.1677(8) 0.6786(4) 0.9250(12) 0.021(2) Uani 1 1 d U . .
H36 H 0.1818 0.6793 1.0277 0.025 Uiso 1 1 calc R . .
C37 C 0.0806(8) 0.6964(4) 0.8579(12) 0.026(2) Uani 1 1 d U . .
H37 H 0.0359 0.7101 0.9146 0.031 Uiso 1 1 calc R . .
C38 C 0.0577(8) 0.6944(4) 0.7088(12) 0.025(2) Uani 1 1 d U . .
H38 H -0.0027 0.7064 0.6628 0.030 Uiso 1 1 calc R . .
C39 C 0.1241(8) 0.6746(4) 0.6271(12) 0.022(2) Uani 1 1 d U . .
H39 H 0.1075 0.6724 0.5248 0.026 Uiso 1 1 calc R . .
C40 C 0.8526(8) 0.4684(4) 0.1641(13) 0.029(2) Uani 1 1 d U . .
H40A H 0.8724 0.4839 0.2576 0.043 Uiso 1 1 calc R . .
H40B H 0.8968 0.4777 0.0954 0.043 Uiso 1 1 calc R . .
H40C H 0.8552 0.4343 0.1773 0.043 Uiso 1 1 calc R . .
C41 C 0.7195(9) 0.4514(4) -0.0661(12) 0.027(2) Uani 1 1 d U . .
H41A H 0.6548 0.4567 -0.1206 0.041 Uiso 1 1 calc R . .
H41B H 0.7270 0.4180 -0.0413 0.041 Uiso 1 1 calc R . .
H41C H 0.7696 0.4607 -0.1255 0.041 Uiso 1 1 calc R . .


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 2.249(6) . ?
Tb1 O5 2.291(7) . ?
Tb1 O6 2.316(7) 3_666 ?
Tb1 O2 2.346(7) . ?
Tb1 O4 2.348(6) 3_665 ?
Tb1 O1 2.382(7) 3_666 ?
Tb1 O7 2.391(7) . ?
Tb1 O1 2.779(7) . ?
S1 O7 1.527(8) . ?
S1 C40 1.769(12) . ?
S1 C41 1.780(12) . ?
O1 C1 1.286(12) . ?
O1 Tb1 2.382(7) 3_666 ?
O2 C1 1.263(12) . ?
O3 C14 1.259(11) . ?
O4 C14 1.284(11) . ?
O4 Tb1 2.348(6) 3_665 ?
O5 C27 1.252(12) . ?
O6 C27 1.290(11) . ?
O6 Tb1 2.316(7) 3_666 ?
N1 C7 1.395(13) . ?
N1 C8 1.407(13) . ?
N1 H1 0.8800 . ?
N2 C20 1.384(13) . ?
N2 C21 1.415(13) . ?
N2 H2 0.8800 . ?
N3 C33 1.402(12) . ?
N3 C34 1.407(12) . ?
N3 H3A 0.8800 . ?
C1 C2 1.481(13) . ?
C2 C3 1.390(14) . ?
C2 C7 1.418(13) . ?
C3 C4 1.378(15) . ?
C3 H3B 0.9500 . ?
C4 C5 1.407(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(13) . ?
C6 H6 0.9500 . ?
C8 C13 1.378(14) . ?
C8 C9 1.385(15) . ?
C9 C10 1.397(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(14) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.490(13) . ?
C15 C20 1.420(13) . ?
C15 C16 1.422(13) . ?
C16 C17 1.364(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(14) . ?
C19 H19 0.9500 . ?
C21 C22 1.379(14) . ?
C21 C26 1.395(14) . ?
C22 C23 1.413(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.480(13) . ?
C28 C29 1.401(13) . ?
C28 C33 1.417(13) . ?
C29 C30 1.363(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.413(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(14) . ?
C32 H32 0.9500 . ?
C34 C39 1.385(14) . ?
C34 C35 1.408(14) . ?
C35 C36 1.395(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(15) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 111.8(2) . . ?
O3 Tb1 O6 96.6(2) . 3_666 ?
O5 Tb1 O6 135.1(2) . 3_666 ?
O3 Tb1 O2 148.8(2) . . ?
O5 Tb1 O2 84.2(2) . . ?
O6 Tb1 O2 88.9(2) 3_666 . ?
O3 Tb1 O4 84.4(2) . 3_665 ?
O5 Tb1 O4 71.5(2) . 3_665 ?
O6 Tb1 O4 148.2(2) 3_666 3_665 ?
O2 Tb1 O4 75.4(2) . 3_665 ?
O3 Tb1 O1 82.4(2) . 3_666 ?
O5 Tb1 O1 72.7(2) . 3_666 ?
O6 Tb1 O1 77.7(2) 3_666 3_666 ?
O2 Tb1 O1 128.7(2) . 3_666 ?
O4 Tb1 O1 133.6(2) 3_665 3_666 ?
O3 Tb1 O7 77.2(2) . . ?
O5 Tb1 O7 147.3(2) . . ?
O6 Tb1 O7 70.7(2) 3_666 . ?
O2 Tb1 O7 75.7(2) . . ?
O4 Tb1 O7 78.6(2) 3_665 . ?
O1 Tb1 O7 139.7(2) 3_666 . ?
O3 Tb1 O1 159.9(2) . . ?
O5 Tb1 O1 70.7(2) . . ?
O6 Tb1 O1 71.3(2) 3_666 . ?
O2 Tb1 O1 49.6(2) . . ?
O4 Tb1 O1 114.6(2) 3_665 . ?
O1 Tb1 O1 79.4(2) 3_666 . ?
O7 Tb1 O1 112.0(2) . . ?
O7 S1 C40 105.4(5) . . ?
O7 S1 C41 104.9(5) . . ?
C40 S1 C41 97.9(6) . . ?
C1 O1 Tb1 174.2(6) . 3_666 ?
C1 O1 Tb1 85.2(5) . . ?
Tb1 O1 Tb1 100.6(2) 3_666 . ?
C1 O2 Tb1 106.5(6) . . ?
C14 O3 Tb1 157.7(6) . . ?
C14 O4 Tb1 154.6(6) . 3_665 ?
C27 O5 Tb1 144.8(6) . . ?
C27 O6 Tb1 136.4(6) . 3_666 ?
S1 O7 Tb1 126.3(4) . . ?
C7 N1 C8 125.0(9) . . ?
C7 N1 H1 117.5 . . ?
C8 N1 H1 117.5 . . ?
C20 N2 C21 126.8(9) . . ?
C20 N2 H2 116.6 . . ?
C21 N2 H2 116.6 . . ?
C33 N3 C34 125.6(8) . . ?
C33 N3 H3A 117.2 . . ?
C34 N3 H3A 117.2 . . ?
O2 C1 O1 118.0(8) . . ?
O2 C1 C2 121.0(9) . . ?
O1 C1 C2 121.0(9) . . ?
C3 C2 C7 119.1(9) . . ?
C3 C2 C1 118.0(9) . . ?
C7 C2 C1 122.8(9) . . ?
C4 C3 C2 123.1(10) . . ?
C4 C3 H3B 118.5 . . ?
C2 C3 H3B 118.5 . . ?
C3 C4 C5 117.2(10) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 121.1(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.9(9) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
N1 C7 C6 121.0(9) . . ?
N1 C7 C2 121.4(8) . . ?
C6 C7 C2 117.6(9) . . ?
C13 C8 C9 119.5(10) . . ?
C13 C8 N1 121.6(9) . . ?
C9 C8 N1 119.0(10) . . ?
C10 C9 C8 119.4(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.3(10) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 118.4(10) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 120.5(10) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.9(10) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O3 C14 O4 121.3(9) . . ?
O3 C14 C15 119.9(8) . . ?
O4 C14 C15 118.8(8) . . ?
C20 C15 C16 119.0(9) . . ?
C20 C15 C14 123.8(8) . . ?
C16 C15 C14 117.2(8) . . ?
C17 C16 C15 121.0(9) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.4(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.7(10) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 122.4(10) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
N2 C20 C19 122.0(9) . . ?
N2 C20 C15 120.5(9) . . ?
C19 C20 C15 117.5(9) . . ?
C22 C21 C26 120.0(9) . . ?
C22 C21 N2 118.8(9) . . ?
C26 C21 N2 120.9(9) . . ?
C21 C22 C23 120.9(10) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.2(10) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 121.7(10) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 120.0(11) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.2(10) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
O5 C27 O6 123.0(9) . . ?
O5 C27 C28 118.8(8) . . ?
O6 C27 C28 118.2(8) . . ?
C29 C28 C33 117.8(9) . . ?
C29 C28 C27 117.1(9) . . ?
C33 C28 C27 125.1(9) . . ?
C30 C29 C28 123.7(10) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C29 C30 C31 117.7(10) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C32 C31 C30 120.6(10) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 121.5(10) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
N3 C33 C32 120.4(9) . . ?
N3 C33 C28 120.9(9) . . ?
C32 C33 C28 118.6(9) . . ?
C39 C34 C35 118.3(9) . . ?
C39 C34 N3 122.7(9) . . ?
C35 C34 N3 119.0(9) . . ?
C36 C35 C34 119.8(9) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.4(10) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.6(10) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.1(10) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C34 121.8(10) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
S1 C40 H40A 109.5 . . ?
S1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
O3 Tb1 O1 C1 155.2(7) . . . . ?
O5 Tb1 O1 C1 -104.0(6) . . . . ?
O6 Tb1 O1 C1 100.2(6) 3_666 . . . ?
O2 Tb1 O1 C1 -4.9(5) . . . . ?
O4 Tb1 O1 C1 -46.0(6) 3_665 . . . ?
O1 Tb1 O1 C1 -179.3(7) 3_666 . . . ?
O7 Tb1 O1 C1 41.1(6) . . . . ?
O3 Tb1 O1 Tb1 -25.5(8) . . . 3_666 ?
O5 Tb1 O1 Tb1 75.3(3) . . . 3_666 ?
O6 Tb1 O1 Tb1 -80.5(3) 3_666 . . 3_666 ?
O2 Tb1 O1 Tb1 174.3(4) . . . 3_666 ?
O4 Tb1 O1 Tb1 133.3(2) 3_665 . . 3_666 ?
O1 Tb1 O1 Tb1 0.0 3_666 . . 3_666 ?
O7 Tb1 O1 Tb1 -139.6(2) . . . 3_666 ?
O3 Tb1 O2 C1 -161.7(6) . . . . ?
O5 Tb1 O2 C1 74.7(6) . . . . ?
O6 Tb1 O2 C1 -60.9(6) 3_666 . . . ?
O4 Tb1 O2 C1 147.1(6) 3_665 . . . ?
O1 Tb1 O2 C1 12.4(7) 3_666 . . . ?
O7 Tb1 O2 C1 -131.3(6) . . . . ?
O1 Tb1 O2 C1 5.2(6) . . . . ?
O5 Tb1 O3 C14 148.1(16) . . . . ?
O6 Tb1 O3 C14 -67.3(17) 3_666 . . . ?
O2 Tb1 O3 C14 31.4(19) . . . . ?
O4 Tb1 O3 C14 80.6(17) 3_665 . . . ?
O1 Tb1 O3 C14 -144.0(17) 3_666 . . . ?
O7 Tb1 O3 C14 1.1(17) . . . . ?
O1 Tb1 O3 C14 -118.7(16) . . . . ?
O3 Tb1 O5 C27 112.4(11) . . . . ?
O6 Tb1 O5 C27 -12.8(12) 3_666 . . . ?
O2 Tb1 O5 C27 -95.3(11) . . . . ?
O4 Tb1 O5 C27 -171.8(11) 3_665 . . . ?
O1 Tb1 O5 C27 38.3(11) 3_666 . . . ?
O7 Tb1 O5 C27 -147.1(10) . . . . ?
O1 Tb1 O5 C27 -46.2(11) . . . . ?
C40 S1 O7 Tb1 132.9(6) . . . . ?
C41 S1 O7 Tb1 -124.4(6) . . . . ?
O3 Tb1 O7 S1 102.4(5) . . . . ?
O5 Tb1 O7 S1 -8.1(8) . . . . ?
O6 Tb1 O7 S1 -155.8(6) 3_666 . . . ?
O2 Tb1 O7 S1 -62.0(5) . . . . ?
O4 Tb1 O7 S1 15.7(5) 3_665 . . . ?
O1 Tb1 O7 S1 163.8(4) 3_666 . . . ?
O1 Tb1 O7 S1 -96.4(5) . . . . ?
Tb1 O2 C1 O1 -9.8(10) . . . . ?
Tb1 O2 C1 C2 169.8(7) . . . . ?
Tb1 O1 C1 O2 -165(6) 3_666 . . . ?
Tb1 O1 C1 O2 7.9(8) . . . . ?
Tb1 O1 C1 C2 15(7) 3_666 . . . ?
Tb1 O1 C1 C2 -171.6(9) . . . . ?
O2 C1 C2 C3 171.6(9) . . . . ?
O1 C1 C2 C3 -8.9(14) . . . . ?
O2 C1 C2 C7 -5.5(15) . . . . ?
O1 C1 C2 C7 174.1(9) . . . . ?
C7 C2 C3 C4 -0.2(16) . . . . ?
C1 C2 C3 C4 -177.4(10) . . . . ?
C2 C3 C4 C5 0.8(17) . . . . ?
C3 C4 C5 C6 -0.5(17) . . . . ?
C4 C5 C6 C7 -0.3(17) . . . . ?
C8 N1 C7 C6 -5.2(16) . . . . ?
C8 N1 C7 C2 172.4(10) . . . . ?
C5 C6 C7 N1 178.6(10) . . . . ?
C5 C6 C7 C2 0.9(15) . . . . ?
C3 C2 C7 N1 -178.3(9) . . . . ?
C1 C2 C7 N1 -1.3(15) . . . . ?
C3 C2 C7 C6 -0.6(14) . . . . ?
C1 C2 C7 C6 176.5(9) . . . . ?
C7 N1 C8 C13 63.2(15) . . . . ?
C7 N1 C8 C9 -118.5(12) . . . . ?
C13 C8 C9 C10 -1.4(16) . . . . ?
N1 C8 C9 C10 -179.8(10) . . . . ?
C8 C9 C10 C11 -0.4(17) . . . . ?
C9 C10 C11 C12 2.6(17) . . . . ?
C10 C11 C12 C13 -3.0(16) . . . . ?
C11 C12 C13 C8 1.2(16) . . . . ?
C9 C8 C13 C12 1.0(16) . . . . ?
N1 C8 C13 C12 179.4(10) . . . . ?
Tb1 O3 C14 O4 -96.0(17) . . . . ?
Tb1 O3 C14 C15 84.5(18) . . . . ?
Tb1 O4 C14 O3 30.1(19) 3_665 . . . ?
Tb1 O4 C14 C15 -150.4(11) 3_665 . . . ?
O3 C14 C15 C20 162.8(9) . . . . ?
O4 C14 C15 C20 -16.7(13) . . . . ?
O3 C14 C15 C16 -18.4(13) . . . . ?
O4 C14 C15 C16 162.1(8) . . . . ?
C20 C15 C16 C17 2.0(14) . . . . ?
C14 C15 C16 C17 -176.8(9) . . . . ?
C15 C16 C17 C18 -0.7(15) . . . . ?
C16 C17 C18 C19 -0.8(16) . . . . ?
C17 C18 C19 C20 0.9(16) . . . . ?
C21 N2 C20 C19 9.0(16) . . . . ?
C21 N2 C20 C15 -173.3(9) . . . . ?
C18 C19 C20 N2 178.3(10) . . . . ?
C18 C19 C20 C15 0.5(15) . . . . ?
C16 C15 C20 N2 -179.7(9) . . . . ?
C14 C15 C20 N2 -0.9(15) . . . . ?
C16 C15 C20 C19 -1.9(14) . . . . ?
C14 C15 C20 C19 176.9(9) . . . . ?
C20 N2 C21 C22 -138.1(11) . . . . ?
C20 N2 C21 C26 47.3(15) . . . . ?
C26 C21 C22 C23 1.2(16) . . . . ?
N2 C21 C22 C23 -173.4(9) . . . . ?
C21 C22 C23 C24 -0.5(16) . . . . ?
C22 C23 C24 C25 -0.6(16) . . . . ?
C23 C24 C25 C26 1.1(17) . . . . ?
C24 C25 C26 C21 -0.4(17) . . . . ?
C22 C21 C26 C25 -0.7(16) . . . . ?
N2 C21 C26 C25 173.8(10) . . . . ?
Tb1 O5 C27 O6 6.4(17) . . . . ?
Tb1 O5 C27 C28 -175.3(7) . . . . ?
Tb1 O6 C27 O5 3.9(15) 3_666 . . . ?
Tb1 O6 C27 C28 -174.4(6) 3_666 . . . ?
O5 C27 C28 C29 -6.5(13) . . . . ?
O6 C27 C28 C29 172.0(9) . . . . ?
O5 C27 C28 C33 174.5(9) . . . . ?
O6 C27 C28 C33 -7.1(14) . . . . ?
C33 C28 C29 C30 2.0(15) . . . . ?
C27 C28 C29 C30 -177.1(10) . . . . ?
C28 C29 C30 C31 0.2(16) . . . . ?
C29 C30 C31 C32 -0.4(16) . . . . ?
C30 C31 C32 C33 -1.7(16) . . . . ?
C34 N3 C33 C32 11.1(14) . . . . ?
C34 N3 C33 C28 -171.2(9) . . . . ?
C31 C32 C33 N3 -178.3(9) . . . . ?
C31 C32 C33 C28 4.0(15) . . . . ?
C29 C28 C33 N3 178.3(9) . . . . ?
C27 C28 C33 N3 -2.7(15) . . . . ?
C29 C28 C33 C32 -4.0(14) . . . . ?
C27 C28 C33 C32 175.0(9) . . . . ?
C33 N3 C34 C39 44.9(15) . . . . ?
C33 N3 C34 C35 -137.1(10) . . . . ?
C39 C34 C35 C36 -1.8(15) . . . . ?
N3 C34 C35 C36 -179.9(9) . . . . ?
C34 C35 C36 C37 -0.6(16) . . . . ?
C35 C36 C37 C38 1.9(17) . . . . ?
C36 C37 C38 C39 -0.7(18) . . . . ?
C37 C38 C39 C34 -1.8(18) . . . . ?
C35 C34 C39 C38 3.0(16) . . . . ?
N3 C34 C39 C38 -178.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.88 2.01 2.672(11) 131.5 .
N2 H2 O4 0.88 1.99 2.688(11) 135.3 .
N3 H3A O6 0.88 2.01 2.687(11) 133.4 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        76.72
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.474
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.204
_database_code_depnum_ccdc_archive 'CCDC 935034'
#######################################################################
#
#                 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_4a
#TrackingRef '19668_web_deposit_cif_file_3_Yang-YiYang_1366425386.4a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H37 N4 O7 Tb'
_chemical_formula_weight         868.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2946(7)
_cell_length_b                   13.8614(9)
_cell_length_c                   14.4942(8)
_cell_angle_alpha                97.275(5)
_cell_angle_beta                 96.048(5)
_cell_angle_gamma                98.684(6)
_cell_volume                     1816.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5140
_cell_measurement_theta_min      3.0962
_cell_measurement_theta_max      62.5190

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    10.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3548
_exptl_absorpt_correction_T_max  0.4042
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9171
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         62.61
_reflns_number_total             5630
_reflns_number_gt                5282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0714P)²+0.5549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5630
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.29953(3) 0.039108(17) 0.493948(15) 0.01211(12) Uani 1 1 d . . .
O1 O 0.3928(4) -0.1070(2) 0.4502(2) 0.0212(7) Uani 1 1 d . . .
O2 O 0.5706(4) -0.1932(2) 0.4323(2) 0.0211(7) Uani 1 1 d . . .
O3 O 0.1812(4) 0.1561(3) 0.4195(2) 0.0261(8) Uani 1 1 d . . .
O5 O 0.4153(3) 0.0723(2) 0.3637(2) 0.0171(7) Uani 1 1 d . . .
O7 O 0.3721(4) -0.0161(2) 0.6318(2) 0.0191(7) Uani 1 1 d . . .
O9 O 0.1527(3) 0.0964(2) 0.6056(2) 0.0173(7) Uani 1 1 d . . .
O12 O 0.0880(3) -0.0512(2) 0.4180(2) 0.0178(7) Uani 1 1 d . . .
N1 N 0.3378(4) 0.1684(3) 0.2226(3) 0.0214(9) Uani 1 1 d . . .
H1A H 0.3198 0.1503 0.2754 0.026 Uiso 1 1 calc R . .
N2 N 0.2744(5) 0.1909(3) 0.7759(3) 0.0245(9) Uani 1 1 d . . .
H2A H 0.2763 0.1860 0.7163 0.029 Uiso 1 1 calc R . .
N3 N 0.5102(5) -0.3858(3) 0.3774(3) 0.0256(9) Uani 1 1 d . . .
H3A H 0.5724 -0.3381 0.4097 0.031 Uiso 1 1 calc R . .
N6 N 0.0347(5) 0.2718(3) 0.4321(3) 0.0251(9) Uani 1 1 d . . .
C1 C 0.6671(6) 0.2679(4) 0.8612(4) 0.0313(12) Uani 1 1 d . . .
H1B H 0.7561 0.2524 0.8453 0.038 Uiso 1 1 calc R . .
C2 C 0.5777(7) -0.6447(4) 0.3494(4) 0.0368(14) Uani 1 1 d . . .
H2B H 0.5525 -0.7023 0.3748 0.044 Uiso 1 1 calc R . .
C3 C 0.0000(6) 0.1136(4) 0.9299(3) 0.0277(11) Uani 1 1 d . . .
H3B H -0.0075 0.1170 0.9937 0.033 Uiso 1 1 calc R . .
C4 C 0.3249(5) -0.2773(3) 0.3846(3) 0.0184(9) Uani 1 1 d . . .
C5 C 0.5372(6) 0.2166(4) 0.8123(3) 0.0229(10) Uani 1 1 d . . .
H5A H 0.5394 0.1651 0.7648 0.027 Uiso 1 1 calc R . .
C6 C 0.2544(6) -0.4496(4) 0.3183(4) 0.0264(11) Uani 1 1 d . . .
H6A H 0.2774 -0.5121 0.3026 0.032 Uiso 1 1 calc R . .
C7 C 0.1636(6) 0.2427(4) 0.4394(3) 0.0258(11) Uani 1 1 d . . .
H7A H 0.2463 0.2901 0.4609 0.031 Uiso 1 1 calc R . .
C8 C 0.1285(6) 0.1563(4) 0.9012(3) 0.0254(11) Uani 1 1 d . . .
H8A H 0.2050 0.1899 0.9456 0.031 Uiso 1 1 calc R . .
C9 C 0.6695(6) -0.6434(4) 0.2794(4) 0.0360(13) Uani 1 1 d . . .
H9A H 0.7040 -0.7003 0.2569 0.043 Uiso 1 1 calc R . .
C10 C 0.1116(6) -0.4345(4) 0.2993(4) 0.0331(12) Uani 1 1 d . . .
H10A H 0.0399 -0.4873 0.2713 0.040 Uiso 1 1 calc R . .
C11 C 0.3648(6) -0.3723(4) 0.3607(3) 0.0219(10) Uani 1 1 d . . .
C12 C 0.5241(6) -0.5604(4) 0.3814(4) 0.0290(12) Uani 1 1 d . . .
H12B H 0.4622 -0.5618 0.4278 0.035 Uiso 1 1 calc R . .
C14 C -0.1171(6) 0.0661(4) 0.8662(4) 0.0279(11) Uani 1 1 d . . .
H14A H -0.2039 0.0393 0.8867 0.034 Uiso 1 1 calc R . .
C15 C 0.1810(6) -0.2662(4) 0.3643(4) 0.0264(11) Uani 1 1 d . . .
H15A H 0.1557 -0.2045 0.3805 0.032 Uiso 1 1 calc R . .
C16 C 0.4040(5) 0.2402(4) 0.8326(3) 0.0199(10) Uani 1 1 d . . .
C17 C 0.0966(6) 0.2101(4) 0.1888(3) 0.0246(11) Uani 1 1 d . . .
H17A H 0.0574 0.1554 0.2146 0.030 Uiso 1 1 calc R . .
C21 C 0.1447(5) 0.1493(3) 0.8048(3) 0.0189(10) Uani 1 1 d . . .
C22 C 0.0724(6) -0.3423(4) 0.3210(4) 0.0347(13) Uani 1 1 d . . .
H22A H -0.0237 -0.3322 0.3068 0.042 Uiso 1 1 calc R . .
C23 C 0.3041(6) 0.3155(4) 0.1493(3) 0.0263(11) Uani 1 1 d . . .
H23A H 0.4047 0.3318 0.1486 0.032 Uiso 1 1 calc R . .
C24 C 0.2470(5) 0.2300(4) 0.1848(3) 0.0200(10) Uani 1 1 d . . .
C25 C -0.1049(6) 0.0587(4) 0.7710(3) 0.0226(10) Uani 1 1 d . . .
H25A H -0.1842 0.0269 0.7278 0.027 Uiso 1 1 calc R . .
C27 C 0.4344(6) -0.1881(3) 0.4247(3) 0.0182(10) Uani 1 1 d . . .
C28 C 0.6552(6) -0.4714(4) 0.2760(4) 0.0299(12) Uani 1 1 d . . .
H28A H 0.6824 -0.4135 0.2514 0.036 Uiso 1 1 calc R . .
C29 C 0.7083(7) -0.5575(5) 0.2440(5) 0.0391(14) Uani 1 1 d . . .
H29A H 0.7708 -0.5562 0.1980 0.047 Uiso 1 1 calc R . .
C32 C 0.4024(6) 0.3179(4) 0.9053(3) 0.0283(11) Uani 1 1 d . . .
H32A H 0.3140 0.3363 0.9189 0.034 Uiso 1 1 calc R . .
C34 C 0.0042(7) 0.2716(4) 0.1545(4) 0.0327(13) Uani 1 1 d . . .
H34A H -0.0963 0.2574 0.1567 0.039 Uiso 1 1 calc R . .
C37 C 0.5621(6) -0.4736(4) 0.3444(3) 0.0214(10) Uani 1 1 d . . .
C40 C 0.0312(5) 0.0806(3) 0.6352(3) 0.0135(9) Uani 1 1 d . . .
C41 C 0.6890(6) 0.0673(4) 0.1017(4) 0.0269(11) Uani 1 1 d . . .
H41A H 0.7680 0.0463 0.0753 0.032 Uiso 1 1 calc R . .
C43 C 0.6643(5) 0.0505(3) 0.1910(3) 0.0197(10) Uani 1 1 d . . .
H43A H 0.7271 0.0173 0.2243 0.024 Uiso 1 1 calc R . .
C44 C 0.5289(5) 0.0556(3) 0.3278(3) 0.0144(9) Uani 1 1 d . . .
C45 C 0.0627(7) 0.3540(4) 0.1171(4) 0.0322(13) Uani 1 1 d . . .
H45A H 0.0013 0.3947 0.0935 0.039 Uiso 1 1 calc R . .
C46 C 0.5940(6) 0.1161(4) 0.0523(3) 0.0277(12) Uani 1 1 d . . .
H46A H 0.6077 0.1263 -0.0086 0.033 Uiso 1 1 calc R . .
C47 C 0.5479(5) 0.0819(3) 0.2323(3) 0.0163(9) Uani 1 1 d . . .
C52 C 0.4526(5) 0.1339(3) 0.1834(3) 0.0182(10) Uani 1 1 d . . .
C60 C 0.0252(5) 0.0984(3) 0.7393(3) 0.0160(9) Uani 1 1 d . . .
C61 C 0.2111(7) 0.3753(4) 0.1152(4) 0.0301(12) Uani 1 1 d . . .
H61A H 0.2499 0.4309 0.0906 0.036 Uiso 1 1 calc R . .
C62 C 0.0221(8) 0.3758(5) 0.4500(5) 0.0468(16) Uani 1 1 d . . .
H62A H 0.1174 0.4142 0.4710 0.070 Uiso 1 1 calc R . .
H62B H -0.0412 0.3855 0.4973 0.070 Uiso 1 1 calc R . .
H62C H -0.0183 0.3961 0.3932 0.070 Uiso 1 1 calc R . .
C63 C -0.0979(6) 0.2010(4) 0.3997(4) 0.0343(13) Uani 1 1 d . . .
H63A H -0.0740 0.1357 0.3908 0.052 Uiso 1 1 calc R . .
H63B H -0.1424 0.2155 0.3413 0.052 Uiso 1 1 calc R . .
H63C H -0.1651 0.2049 0.4454 0.052 Uiso 1 1 calc R . .
C64 C 0.5324(7) 0.3660(4) 0.9561(4) 0.0324(13) Uani 1 1 d . . .
H64A H 0.5309 0.4150 1.0060 0.039 Uiso 1 1 calc R . .
C65 C 0.6651(6) 0.3427(4) 0.9339(4) 0.0345(13) Uani 1 1 d . . .
H65A H 0.7526 0.3770 0.9676 0.041 Uiso 1 1 calc R . .
C66 C 0.4802(6) 0.1494(4) 0.0921(3) 0.0225(10) Uani 1 1 d . . .
H66A H 0.4194 0.1833 0.0580 0.027 Uiso 1 1 calc R . .


_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 O12 2.257(3) . ?
Tb1 O7 2.301(3) . ?
Tb1 O5 2.331(3) . ?
Tb1 O2 2.352(3) 2_656 ?
Tb1 O1 2.361(3) . ?
Tb1 O9 2.362(3) . ?
Tb1 O3 2.395(3) . ?
Tb1 O1 2.868(4) 2_656 ?
O1 C27 1.267(6) . ?
O1 Tb1 2.868(4) 2_656 ?
O2 C27 1.273(6) . ?
O2 Tb1 2.352(3) 2_656 ?
O3 C7 1.237(6) . ?
O5 C44 1.264(6) . ?
O7 C44 1.268(6) 2_656 ?
O9 C40 1.248(6) . ?
O12 C40 1.262(6) 2_556 ?
N1 C52 1.379(6) . ?
N1 C24 1.407(6) . ?
N1 H1A 0.8600 . ?
N2 C21 1.385(7) . ?
N2 C16 1.412(6) . ?
N2 H2A 0.8600 . ?
N3 C11 1.392(7) . ?
N3 C37 1.421(7) . ?
N3 H3A 0.8600 . ?
N6 C7 1.319(7) . ?
N6 C63 1.448(8) . ?
N6 C62 1.457(7) . ?
C1 C5 1.378(8) . ?
C1 C65 1.386(9) . ?
C1 H1B 0.9300 . ?
C2 C12 1.383(8) . ?
C2 C9 1.393(9) . ?
C2 H2B 0.9300 . ?
C3 C14 1.375(8) . ?
C3 C8 1.379(8) . ?
C3 H3B 0.9300 . ?
C4 C15 1.375(7) . ?
C4 C11 1.432(7) . ?
C4 C27 1.489(7) . ?
C5 C16 1.379(7) . ?
C5 H5A 0.9300 . ?
C6 C10 1.380(8) . ?
C6 C11 1.395(8) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C21 1.415(7) . ?
C8 H8A 0.9300 . ?
C9 C29 1.369(9) . ?
C9 H9A 0.9300 . ?
C10 C22 1.389(8) . ?
C10 H10A 0.9300 . ?
C12 C37 1.392(8) . ?
C12 H12B 0.9300 . ?
C14 C25 1.388(7) . ?
C14 H14A 0.9300 . ?
C15 C22 1.379(8) . ?
C15 H15A 0.9300 . ?
C16 C32 1.411(7) . ?
C17 C24 1.392(7) . ?
C17 C34 1.397(8) . ?
C17 H17A 0.9300 . ?
C21 C60 1.416(7) . ?
C22 H22A 0.9300 . ?
C23 C61 1.381(8) . ?
C23 C24 1.404(7) . ?
C23 H23A 0.9300 . ?
C25 C60 1.399(7) . ?
C25 H25A 0.9300 . ?
C28 C37 1.383(8) . ?
C28 C29 1.402(8) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C32 C64 1.375(8) . ?
C32 H32A 0.9300 . ?
C34 C45 1.387(9) . ?
C34 H34A 0.9300 . ?
C40 O12 1.262(6) 2_556 ?
C40 C60 1.506(6) . ?
C41 C43 1.380(7) . ?
C41 C46 1.386(8) . ?
C41 H41A 0.9300 . ?
C43 C47 1.390(7) . ?
C43 H43A 0.9300 . ?
C44 O7 1.268(6) 2_656 ?
C44 C47 1.497(6) . ?
C45 C61 1.371(9) . ?
C45 H45A 0.9300 . ?
C46 C66 1.369(8) . ?
C46 H46A 0.9300 . ?
C47 C52 1.414(7) . ?
C52 C66 1.410(7) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.381(9) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 H66A 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
O12 Tb1 O7 112.23(11) . . ?
O12 Tb1 O5 98.47(11) . . ?
O7 Tb1 O5 133.85(11) . . ?
O12 Tb1 O2 148.61(11) . 2_656 ?
O7 Tb1 O2 84.99(12) . 2_656 ?
O5 Tb1 O2 85.82(11) . 2_656 ?
O12 Tb1 O1 82.70(12) . . ?
O7 Tb1 O1 74.11(11) . . ?
O5 Tb1 O1 76.74(11) . . ?
O2 Tb1 O1 128.24(12) 2_656 . ?
O12 Tb1 O9 85.37(11) . . ?
O7 Tb1 O9 72.93(11) . . ?
O5 Tb1 O9 145.75(11) . . ?
O2 Tb1 O9 74.58(11) 2_656 . ?
O1 Tb1 O9 137.31(11) . . ?
O12 Tb1 O3 76.12(12) . . ?
O7 Tb1 O3 147.31(11) . . ?
O5 Tb1 O3 71.54(11) . . ?
O2 Tb1 O3 75.87(12) 2_656 . ?
O1 Tb1 O3 138.33(11) . . ?
O9 Tb1 O3 76.52(11) . . ?
O12 Tb1 O1 160.77(11) . 2_656 ?
O7 Tb1 O1 70.14(10) . 2_656 ?
O5 Tb1 O1 70.02(10) . 2_656 ?
O2 Tb1 O1 48.59(10) 2_656 2_656 ?
O1 Tb1 O1 79.69(12) . 2_656 ?
O9 Tb1 O1 112.94(10) . 2_656 ?
O3 Tb1 O1 112.74(11) . 2_656 ?
C27 O1 Tb1 176.2(3) . . ?
C27 O1 Tb1 83.4(3) . 2_656 ?
Tb1 O1 Tb1 100.31(12) . 2_656 ?
C27 O2 Tb1 107.9(3) . 2_656 ?
C7 O3 Tb1 137.2(3) . . ?
C44 O5 Tb1 138.8(3) . . ?
C44 O7 Tb1 143.0(3) 2_656 . ?
C40 O9 Tb1 144.7(3) . . ?
C40 O12 Tb1 164.1(3) 2_556 . ?
C52 N1 C24 126.6(4) . . ?
C52 N1 H1A 116.7 . . ?
C24 N1 H1A 116.7 . . ?
C21 N2 C16 127.7(4) . . ?
C21 N2 H2A 116.1 . . ?
C16 N2 H2A 116.1 . . ?
C11 N3 C37 124.1(4) . . ?
C11 N3 H3A 118.0 . . ?
C37 N3 H3A 118.0 . . ?
C7 N6 C63 120.4(4) . . ?
C7 N6 C62 121.4(5) . . ?
C63 N6 C62 118.1(5) . . ?
C5 C1 C65 120.0(5) . . ?
C5 C1 H1B 120.0 . . ?
C65 C1 H1B 120.0 . . ?
C12 C2 C9 120.2(5) . . ?
C12 C2 H2B 119.9 . . ?
C9 C2 H2B 119.9 . . ?
C14 C3 C8 121.3(4) . . ?
C14 C3 H3B 119.3 . . ?
C8 C3 H3B 119.3 . . ?
C15 C4 C11 118.9(5) . . ?
C15 C4 C27 118.2(4) . . ?
C11 C4 C27 122.8(4) . . ?
C1 C5 C16 121.1(5) . . ?
C1 C5 H5A 119.5 . . ?
C16 C5 H5A 119.5 . . ?
C10 C6 C11 120.9(5) . . ?
C10 C6 H6A 119.6 . . ?
C11 C6 H6A 119.6 . . ?
O3 C7 N6 124.0(5) . . ?
O3 C7 H7A 118.0 . . ?
N6 C7 H7A 118.0 . . ?
C3 C8 C21 120.5(5) . . ?
C3 C8 H8A 119.7 . . ?
C21 C8 H8A 119.7 . . ?
C29 C9 C2 119.3(5) . . ?
C29 C9 H9A 120.3 . . ?
C2 C9 H9A 120.3 . . ?
C6 C10 C22 121.5(5) . . ?
C6 C10 H10A 119.2 . . ?
C22 C10 H10A 119.2 . . ?
N3 C11 C6 121.4(5) . . ?
N3 C11 C4 120.6(5) . . ?
C6 C11 C4 117.9(5) . . ?
C2 C12 C37 120.4(5) . . ?
C2 C12 H12B 119.8 . . ?
C37 C12 H12B 119.8 . . ?
C3 C14 C25 119.5(5) . . ?
C3 C14 H14A 120.3 . . ?
C25 C14 H14A 120.3 . . ?
C4 C15 C22 123.2(5) . . ?
C4 C15 H15A 118.4 . . ?
C22 C15 H15A 118.4 . . ?
C5 C16 C32 118.8(5) . . ?
C5 C16 N2 119.1(4) . . ?
C32 C16 N2 122.0(5) . . ?
C24 C17 C34 120.6(5) . . ?
C24 C17 H17A 119.7 . . ?
C34 C17 H17A 119.7 . . ?
N2 C21 C8 120.6(5) . . ?
N2 C21 C60 121.3(4) . . ?
C8 C21 C60 118.1(4) . . ?
C15 C22 C10 117.6(5) . . ?
C15 C22 H22A 121.2 . . ?
C10 C22 H22A 121.2 . . ?
C61 C23 C24 120.2(5) . . ?
C61 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C17 C24 C23 118.5(4) . . ?
C17 C24 N1 119.2(4) . . ?
C23 C24 N1 122.2(5) . . ?
C14 C25 C60 120.8(5) . . ?
C14 C25 H25A 119.6 . . ?
C60 C25 H25A 119.6 . . ?
O1 C27 O2 119.9(4) . . ?
O1 C27 C4 120.5(4) . . ?
O2 C27 C4 119.6(4) . . ?
C37 C28 C29 119.3(5) . . ?
C37 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C9 C29 C28 121.1(6) . . ?
C9 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C64 C32 C16 119.6(5) . . ?
C64 C32 H32A 120.2 . . ?
C16 C32 H32A 120.2 . . ?
C45 C34 C17 119.8(5) . . ?
C45 C34 H34A 120.1 . . ?
C17 C34 H34A 120.1 . . ?
C28 C37 C12 119.7(5) . . ?
C28 C37 N3 119.1(5) . . ?
C12 C37 N3 121.2(5) . . ?
O9 C40 O12 123.2(4) . 2_556 ?
O9 C40 C60 118.9(4) . . ?
O12 C40 C60 117.9(4) 2_556 . ?
C43 C41 C46 118.7(5) . . ?
C43 C41 H41A 120.7 . . ?
C46 C41 H41A 120.7 . . ?
C41 C43 C47 121.7(4) . . ?
C41 C43 H43A 119.1 . . ?
C47 C43 H43A 119.1 . . ?
O5 C44 O7 123.3(4) . 2_656 ?
O5 C44 C47 118.9(4) . . ?
O7 C44 C47 117.7(4) 2_656 . ?
C61 C45 C34 119.8(5) . . ?
C61 C45 H45A 120.1 . . ?
C34 C45 H45A 120.1 . . ?
C66 C46 C41 120.7(4) . . ?
C66 C46 H46A 119.7 . . ?
C41 C46 H46A 119.7 . . ?
C43 C47 C52 120.0(4) . . ?
C43 C47 C44 116.7(4) . . ?
C52 C47 C44 123.3(4) . . ?
N1 C52 C66 121.2(4) . . ?
N1 C52 C47 121.9(4) . . ?
C66 C52 C47 116.9(4) . . ?
C25 C60 C21 119.7(4) . . ?
C25 C60 C40 116.9(4) . . ?
C21 C60 C40 123.4(4) . . ?
C45 C61 C23 121.1(5) . . ?
C45 C61 H61A 119.5 . . ?
C23 C61 H61A 119.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C32 C64 C65 120.9(5) . . ?
C32 C64 H64A 119.6 . . ?
C65 C64 H64A 119.6 . . ?
C64 C65 C1 119.5(5) . . ?
C64 C65 H65A 120.2 . . ?
C1 C65 H65A 120.2 . . ?
C46 C66 C52 122.0(4) . . ?
C46 C66 H66A 119.0 . . ?
C52 C66 H66A 119.0 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        62.61
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 935035'
#######################################################################
#
#                 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_4b
#TrackingRef 'web_deposit_cif_file_4_Yang-YiYang_1366425386.4b.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Gd1 (C3 H7 N O) (C13 H10 N O2)3'
_chemical_formula_sum            'C42 H37 Gd N4 O7'
_chemical_formula_weight         867.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2990(2)
_cell_length_b                   13.8249(4)
_cell_length_c                   14.4792(4)
_cell_angle_alpha                97.345(2)
_cell_angle_beta                 96.112(2)
_cell_angle_gamma                98.502(2)
_cell_volume                     1810.88(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14317
_cell_measurement_theta_min      3.1002
_cell_measurement_theta_max      76.5740

_exptl_crystal_description       prism
_exptl_crystal_colour            beige
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             874
_exptl_absorpt_coefficient_mu    12.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1918
_exptl_absorpt_correction_T_max  0.5777

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36689
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         76.78
_reflns_number_total             7584
_reflns_number_gt                7159
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+28.0576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7584
_refine_ls_number_parameters     489
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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
Gd1 Gd 0.69945(4) 0.46040(3) 0.50651(2) 0.00775(12) Uani 1 1 d . . .
O1 O 0.9112(5) 0.5520(4) 0.5814(3) 0.0134(10) Uani 1 1 d U . .
O2 O 1.1533(5) 0.5993(4) 0.6049(3) 0.0149(10) Uani 1 1 d U . .
O3 O 0.6039(5) 0.6078(4) 0.5487(3) 0.0138(10) Uani 1 1 d U . .
O4 O 0.4278(5) 0.6958(4) 0.5659(4) 0.0152(10) Uani 1 1 d U . .
O5 O 0.6304(5) 0.5154(4) 0.3666(3) 0.0155(10) Uani 1 1 d U . .
O6 O 0.4163(5) 0.5712(4) 0.3620(3) 0.0132(10) Uani 1 1 d U . .
O7 O 0.8176(6) 0.3436(4) 0.5832(4) 0.0179(11) Uani 1 1 d U . .
N1 N 1.2732(7) 0.6930(5) 0.7748(4) 0.0172(13) Uani 1 1 d U . .
H1 H 1.2740 0.6881 0.7137 0.021 Uiso 1 1 calc R . .
N2 N 0.4898(7) 0.8884(5) 0.6223(5) 0.0190(13) Uani 1 1 d U . .
H2 H 0.4256 0.8397 0.5895 0.023 Uiso 1 1 calc R . .
N3 N 0.3376(6) 0.6663(5) 0.2193(4) 0.0157(12) Uani 1 1 d U . .
H3 H 0.3180 0.6462 0.2725 0.019 Uiso 1 1 calc R . .
N4 N 0.9682(7) 0.2293(5) 0.5692(5) 0.0177(13) Uani 1 1 d U . .
C1 C 1.0315(7) 0.5830(5) 0.6354(5) 0.0114(13) Uani 1 1 d U . .
C2 C 1.0258(7) 0.6001(5) 0.7392(5) 0.0126(13) Uani 1 1 d U . .
C3 C 0.8971(8) 0.5598(6) 0.7715(5) 0.0171(14) Uani 1 1 d U . .
H3A H 0.8168 0.5265 0.7272 0.021 Uiso 1 1 calc R . .
C4 C 0.8830(8) 0.5668(6) 0.8661(5) 0.0204(16) Uani 1 1 d U . .
H4 H 0.7942 0.5394 0.8867 0.024 Uiso 1 1 calc R . .
C5 C 1.0014(9) 0.6148(6) 0.9305(5) 0.0206(16) Uani 1 1 d U . .
H5 H 0.9947 0.6185 0.9959 0.025 Uiso 1 1 calc R . .
C6 C 1.1290(8) 0.6573(6) 0.9002(5) 0.0191(15) Uani 1 1 d U . .
H6 H 1.2078 0.6912 0.9454 0.023 Uiso 1 1 calc R . .
C7 C 1.1447(8) 0.6516(5) 0.8050(5) 0.0139(13) Uani 1 1 d U . .
C8 C 1.4033(8) 0.7424(6) 0.8315(5) 0.0157(14) Uani 1 1 d U . .
C9 C 1.5384(8) 0.7167(6) 0.8107(5) 0.0176(15) Uani 1 1 d U . .
H9 H 1.5406 0.6635 0.7626 0.021 Uiso 1 1 calc R . .
C10 C 1.6677(9) 0.7687(6) 0.8602(6) 0.0232(16) Uani 1 1 d U . .
H10 H 1.7588 0.7530 0.8438 0.028 Uiso 1 1 calc R . .
C11 C 1.6662(9) 0.8430(6) 0.9330(6) 0.0258(17) Uani 1 1 d U . .
H11 H 1.7557 0.8777 0.9674 0.031 Uiso 1 1 calc R . .
C12 C 1.5344(9) 0.8669(6) 0.9557(6) 0.0234(17) Uani 1 1 d U . .
H12 H 1.5332 0.9169 1.0070 0.028 Uiso 1 1 calc R . .
C13 C 1.4036(8) 0.8187(6) 0.9043(5) 0.0199(15) Uani 1 1 d U . .
H13 H 1.3136 0.8377 0.9188 0.024 Uiso 1 1 calc R . .
C14 C 0.5630(7) 0.6905(5) 0.5741(5) 0.0104(12) Uani 1 1 d U . .
C15 C 0.6728(8) 0.7796(5) 0.6146(5) 0.0141(14) Uani 1 1 d U . .
C16 C 0.8178(8) 0.7666(6) 0.6339(6) 0.0198(15) Uani 1 1 d U . .
H16 H 0.8430 0.7033 0.6163 0.024 Uiso 1 1 calc R . .
C17 C 0.9260(9) 0.8422(6) 0.6775(6) 0.0263(18) Uani 1 1 d U . .
H17 H 1.0238 0.8313 0.6920 0.032 Uiso 1 1 calc R . .
C18 C 0.8880(9) 0.9353(6) 0.6999(6) 0.0246(17) Uani 1 1 d U . .
H18 H 0.9619 0.9889 0.7285 0.029 Uiso 1 1 calc R . .
C19 C 0.7459(8) 0.9518(6) 0.6815(5) 0.0198(15) Uani 1 1 d U . .
H19 H 0.7234 1.0160 0.6985 0.024 Uiso 1 1 calc R . .
C20 C 0.6336(8) 0.8746(5) 0.6378(5) 0.0153(14) Uani 1 1 d U . .
C21 C 0.4387(8) 0.9771(5) 0.6561(5) 0.0157(14) Uani 1 1 d U . .
C22 C 0.4760(9) 1.0647(6) 0.6188(6) 0.0235(17) Uani 1 1 d U . .
H22 H 0.5378 1.0655 0.5706 0.028 Uiso 1 1 calc R . .
C23 C 0.4244(9) 1.1499(6) 0.6508(6) 0.0231(16) Uani 1 1 d U . .
H23 H 0.4510 1.2092 0.6256 0.028 Uiso 1 1 calc R . .
C24 C 0.3323(9) 1.1473(7) 0.7209(6) 0.0261(18) Uani 1 1 d U . .
H24 H 0.2965 1.2056 0.7436 0.031 Uiso 1 1 calc R . .
C25 C 0.2923(9) 1.0613(7) 0.7581(6) 0.0270(18) Uani 1 1 d U . .
H25 H 0.2291 1.0603 0.8055 0.032 Uiso 1 1 calc R . .
C26 C 0.3458(8) 0.9762(6) 0.7250(6) 0.0207(15) Uani 1 1 d U . .
H26 H 0.3184 0.9168 0.7500 0.025 Uiso 1 1 calc R . .
C27 C 0.5304(7) 0.5546(5) 0.3257(5) 0.0125(13) Uani 1 1 d U . .
C28 C 0.5489(7) 0.5808(5) 0.2307(5) 0.0123(13) Uani 1 1 d U . .
C29 C 0.6666(8) 0.5492(5) 0.1882(5) 0.0150(14) Uani 1 1 d U . .
H29 H 0.7307 0.5148 0.2219 0.018 Uiso 1 1 calc R . .
C30 C 0.6915(8) 0.5667(6) 0.0995(5) 0.0183(15) Uani 1 1 d U . .
H30 H 0.7724 0.5456 0.0725 0.022 Uiso 1 1 calc R . .
C31 C 0.5964(9) 0.6157(6) 0.0502(5) 0.0195(15) Uani 1 1 d U . .
H31 H 0.6110 0.6265 -0.0118 0.023 Uiso 1 1 calc R . .
C32 C 0.4811(8) 0.6490(6) 0.0896(5) 0.0180(15) Uani 1 1 d U . .
H32 H 0.4193 0.6840 0.0548 0.022 Uiso 1 1 calc R . .
C33 C 0.4525(8) 0.6323(5) 0.1806(5) 0.0137(13) Uani 1 1 d U . .
C34 C 0.2475(8) 0.7299(6) 0.1834(5) 0.0149(14) Uani 1 1 d U . .
C35 C 0.3053(9) 0.8146(6) 0.1476(5) 0.0194(15) Uani 1 1 d U . .
H35 H 0.4079 0.8300 0.1460 0.023 Uiso 1 1 calc R . .
C36 C 0.2124(9) 0.8766(6) 0.1142(5) 0.0220(16) Uani 1 1 d U . .
H36 H 0.2525 0.9339 0.0898 0.026 Uiso 1 1 calc R . .
C37 C 0.0636(9) 0.8559(6) 0.1163(5) 0.0225(16) Uani 1 1 d U . .
H37 H 0.0010 0.8976 0.0920 0.027 Uiso 1 1 calc R . .
C38 C 0.0055(9) 0.7733(6) 0.1543(5) 0.0221(16) Uani 1 1 d U . .
H38 H -0.0969 0.7596 0.1572 0.027 Uiso 1 1 calc R . .
C39 C 0.0967(8) 0.7104(6) 0.1881(5) 0.0190(15) Uani 1 1 d U . .
H39 H 0.0563 0.6544 0.2142 0.023 Uiso 1 1 calc R . .
C40 C 0.8389(8) 0.2568(6) 0.5623(5) 0.0180(15) Uani 1 1 d U . .
H40 H 0.7558 0.2074 0.5401 0.022 Uiso 1 1 calc R . .
C41 C 1.0985(8) 0.3025(6) 0.6031(6) 0.0248(17) Uani 1 1 d U . .
H41A H 1.0803 0.3676 0.5895 0.037 Uiso 1 1 calc R . .
H41B H 1.1810 0.2844 0.5716 0.037 Uiso 1 1 calc R . .
H41C H 1.1221 0.3048 0.6710 0.037 Uiso 1 1 calc R . .
C42 C 0.9857(10) 0.1271(7) 0.5531(7) 0.033(2) Uani 1 1 d U . .
H42A H 0.8922 0.0867 0.5246 0.049 Uiso 1 1 calc R . .
H42B H 1.0169 0.1058 0.6130 0.049 Uiso 1 1 calc R . .
H42C H 1.0600 0.1192 0.5107 0.049 Uiso 1 1 calc R . .


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
Gd1 O1 2.261(5) . ?
Gd1 O5 2.314(5) . ?
Gd1 O6 2.341(5) 2_666 ?
Gd1 O4 2.359(5) 2_666 ?
Gd1 O2 2.370(5) 2_766 ?
Gd1 O3 2.376(5) . ?
Gd1 O7 2.402(5) . ?
Gd1 O3 2.833(5) 2_666 ?
O1 C1 1.278(8) . ?
O2 C1 1.260(8) . ?
O2 Gd1 2.370(5) 2_766 ?
O3 C14 1.280(9) . ?
O3 Gd1 2.833(5) 2_666 ?
O4 C14 1.265(8) . ?
O4 Gd1 2.359(5) 2_666 ?
O5 C27 1.274(9) . ?
O6 C27 1.271(8) . ?
O6 Gd1 2.341(5) 2_666 ?
O7 C40 1.249(10) . ?
N1 C7 1.385(9) . ?
N1 C8 1.416(9) . ?
N1 H1 0.8800 . ?
N2 C20 1.377(9) . ?
N2 C21 1.427(9) . ?
N2 H2 0.8800 . ?
N3 C33 1.373(9) . ?
N3 C34 1.409(9) . ?
N3 H3B 0.8800 . ?
N4 C40 1.311(10) . ?
N4 C42 1.439(11) . ?
N4 C41 1.455(10) . ?
C1 C2 1.498(9) . ?
C2 C3 1.397(10) . ?
C2 C7 1.416(9) . ?
C3 C4 1.382(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(10) . ?
C6 H6 0.9500 . ?
C8 C13 1.392(11) . ?
C8 C9 1.407(11) . ?
C9 C10 1.380(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.490(9) . ?
C15 C16 1.390(10) . ?
C15 C20 1.424(10) . ?
C16 C17 1.374(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(10) . ?
C19 H19 0.9500 . ?
C21 C26 1.387(11) . ?
C21 C22 1.401(11) . ?
C22 C23 1.381(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.488(9) . ?
C28 C29 1.408(10) . ?
C28 C33 1.421(10) . ?
C29 C30 1.374(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.412(10) . ?
C32 H32 0.9500 . ?
C34 C39 1.399(10) . ?
C34 C35 1.399(10) . ?
C35 C36 1.396(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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 Gd1 O5 111.02(18) . . ?
O1 Gd1 O6 98.73(17) . 2_666 ?
O5 Gd1 O6 134.80(17) . 2_666 ?
O1 Gd1 O4 148.04(18) . 2_666 ?
O5 Gd1 O4 85.96(18) . 2_666 ?
O6 Gd1 O4 85.95(17) 2_666 2_666 ?
O1 Gd1 O2 85.26(17) . 2_766 ?
O5 Gd1 O2 72.43(17) . 2_766 ?
O6 Gd1 O2 145.54(18) 2_666 2_766 ?
O4 Gd1 O2 74.03(17) 2_666 2_766 ?
O1 Gd1 O3 82.95(17) . . ?
O5 Gd1 O3 74.24(17) . . ?
O6 Gd1 O3 76.67(17) 2_666 . ?
O4 Gd1 O3 128.60(17) 2_666 . ?
O2 Gd1 O3 137.61(17) 2_766 . ?
O1 Gd1 O7 76.48(18) . . ?
O5 Gd1 O7 147.20(18) . . ?
O6 Gd1 O7 71.21(17) 2_666 . ?
O4 Gd1 O7 75.22(18) 2_666 . ?
O2 Gd1 O7 76.62(17) 2_766 . ?
O3 Gd1 O7 138.28(17) . . ?
O1 Gd1 O3 161.05(16) . 2_666 ?
O5 Gd1 O3 71.20(16) . 2_666 ?
O6 Gd1 O3 70.09(15) 2_666 2_666 ?
O4 Gd1 O3 49.02(15) 2_666 2_666 ?
O2 Gd1 O3 112.74(15) 2_766 2_666 ?
O3 Gd1 O3 79.62(16) . 2_666 ?
O7 Gd1 O3 112.36(16) . 2_666 ?
C1 O1 Gd1 164.1(5) . . ?
C1 O2 Gd1 144.5(5) . 2_766 ?
C14 O3 Gd1 175.4(4) . . ?
C14 O3 Gd1 84.2(4) . 2_666 ?
Gd1 O3 Gd1 100.38(16) . 2_666 ?
C14 O4 Gd1 107.3(4) . 2_666 ?
C27 O5 Gd1 141.9(4) . . ?
C27 O6 Gd1 139.4(4) . 2_666 ?
C40 O7 Gd1 136.6(5) . . ?
C7 N1 C8 127.2(6) . . ?
C7 N1 H1 116.4 . . ?
C8 N1 H1 116.4 . . ?
C20 N2 C21 123.9(6) . . ?
C20 N2 H2 118.0 . . ?
C21 N2 H2 118.0 . . ?
C33 N3 C34 127.3(6) . . ?
C33 N3 H3B 116.3 . . ?
C34 N3 H3B 116.3 . . ?
C40 N4 C42 122.2(7) . . ?
C40 N4 C41 119.7(7) . . ?
C42 N4 C41 117.8(7) . . ?
O2 C1 O1 122.6(6) . . ?
O2 C1 C2 119.2(6) . . ?
O1 C1 C2 118.1(6) . . ?
C3 C2 C7 119.2(6) . . ?
C3 C2 C1 117.3(6) . . ?
C7 C2 C1 123.5(6) . . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 118.6(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.6(7) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
N1 C7 C6 121.6(6) . . ?
N1 C7 C2 120.4(6) . . ?
C6 C7 C2 118.0(7) . . ?
C13 C8 C9 118.6(7) . . ?
C13 C8 N1 122.5(7) . . ?
C9 C8 N1 118.8(7) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.5(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.4(7) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O4 C14 O3 119.3(6) . . ?
O4 C14 C15 120.0(6) . . ?
O3 C14 C15 120.7(6) . . ?
C16 C15 C20 119.7(7) . . ?
C16 C15 C14 117.5(6) . . ?
C20 C15 C14 122.7(6) . . ?
C17 C16 C15 122.3(7) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 118.0(8) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C17 C18 C19 121.7(7) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N2 C20 C19 121.8(7) . . ?
N2 C20 C15 120.7(6) . . ?
C19 C20 C15 117.4(7) . . ?
C26 C21 C22 119.0(7) . . ?
C26 C21 N2 119.6(7) . . ?
C22 C21 N2 121.3(7) . . ?
C23 C22 C21 121.1(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.8(8) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 121.2(8) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 120.7(8) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O6 C27 O5 123.1(6) . . ?
O6 C27 C28 119.1(6) . . ?
O5 C27 C28 117.8(6) . . ?
C29 C28 C33 119.2(6) . . ?
C29 C28 C27 117.1(6) . . ?
C33 C28 C27 123.7(6) . . ?
C30 C29 C28 122.1(7) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C31 C30 C29 118.7(7) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 121.1(7) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 121.6(7) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
N3 C33 C32 121.0(7) . . ?
N3 C33 C28 121.7(6) . . ?
C32 C33 C28 117.3(7) . . ?
C39 C34 C35 119.0(7) . . ?
C39 C34 N3 118.9(7) . . ?
C35 C34 N3 122.0(7) . . ?
C36 C35 C34 120.2(7) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.9(7) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.4(7) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 120.0(7) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
O7 C40 N4 124.4(7) . . ?
O7 C40 H40 117.8 . . ?
N4 C40 H40 117.8 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
O5 Gd1 O1 C1 -160.9(16) . . . . ?
O6 Gd1 O1 C1 53.7(17) 2_666 . . . ?
O4 Gd1 O1 C1 -42.7(18) 2_666 . . . ?
O2 Gd1 O1 C1 -91.8(16) 2_766 . . . ?
O3 Gd1 O1 C1 129.0(17) . . . . ?
O7 Gd1 O1 C1 -14.4(16) . . . . ?
O3 Gd1 O1 C1 105.9(17) 2_666 . . . ?
O1 Gd1 O3 C14 4(5) . . . . ?
O5 Gd1 O3 C14 -110(5) . . . . ?
O6 Gd1 O3 C14 105(5) 2_666 . . . ?
O4 Gd1 O3 C14 179(100) 2_666 . . . ?
O2 Gd1 O3 C14 -71(6) 2_766 . . . ?
O7 Gd1 O3 C14 65(6) . . . . ?
O3 Gd1 O3 C14 177(6) 2_666 . . . ?
O1 Gd1 O3 Gd1 -172.54(18) . . . 2_666 ?
O5 Gd1 O3 Gd1 73.22(17) . . . 2_666 ?
O6 Gd1 O3 Gd1 -71.79(17) 2_666 . . 2_666 ?
O4 Gd1 O3 Gd1 1.8(3) 2_666 . . 2_666 ?
O2 Gd1 O3 Gd1 112.5(2) 2_766 . . 2_666 ?
O7 Gd1 O3 Gd1 -112.1(2) . . . 2_666 ?
O3 Gd1 O3 Gd1 0.0 2_666 . . 2_666 ?
O1 Gd1 O5 C27 -115.1(7) . . . . ?
O6 Gd1 O5 C27 12.6(9) 2_666 . . . ?
O4 Gd1 O5 C27 92.8(7) 2_666 . . . ?
O2 Gd1 O5 C27 167.3(8) 2_766 . . . ?
O3 Gd1 O5 C27 -39.3(7) . . . . ?
O7 Gd1 O5 C27 147.2(7) . . . . ?
O3 Gd1 O5 C27 44.9(7) 2_666 . . . ?
O1 Gd1 O7 C40 -136.6(7) . . . . ?
O5 Gd1 O7 C40 -28.6(8) . . . . ?
O6 Gd1 O7 C40 119.1(7) 2_666 . . . ?
O4 Gd1 O7 C40 28.4(7) 2_666 . . . ?
O2 Gd1 O7 C40 -48.3(7) 2_766 . . . ?
O3 Gd1 O7 C40 160.8(6) . . . . ?
O3 Gd1 O7 C40 61.1(7) 2_666 . . . ?
Gd1 O2 C1 O1 -41.2(12) 2_766 . . . ?
Gd1 O2 C1 C2 138.7(6) 2_766 . . . ?
Gd1 O1 C1 O2 115.6(15) . . . . ?
Gd1 O1 C1 C2 -64.3(19) . . . . ?
O2 C1 C2 C3 -165.2(7) . . . . ?
O1 C1 C2 C3 14.7(10) . . . . ?
O2 C1 C2 C7 12.7(11) . . . . ?
O1 C1 C2 C7 -167.4(7) . . . . ?
C7 C2 C3 C4 -1.4(11) . . . . ?
C1 C2 C3 C4 176.7(7) . . . . ?
C2 C3 C4 C5 -0.6(12) . . . . ?
C3 C4 C5 C6 2.0(12) . . . . ?
C4 C5 C6 C7 -1.5(13) . . . . ?
C8 N1 C7 C6 1.9(12) . . . . ?
C8 N1 C7 C2 -176.8(7) . . . . ?
C5 C6 C7 N1 -179.1(7) . . . . ?
C5 C6 C7 C2 -0.4(11) . . . . ?
C3 C2 C7 N1 -179.5(7) . . . . ?
C1 C2 C7 N1 2.6(11) . . . . ?
C3 C2 C7 C6 1.8(11) . . . . ?
C1 C2 C7 C6 -176.1(7) . . . . ?
C7 N1 C8 C13 -50.8(11) . . . . ?
C7 N1 C8 C9 132.4(8) . . . . ?
C13 C8 C9 C10 -1.9(11) . . . . ?
N1 C8 C9 C10 175.0(7) . . . . ?
C8 C9 C10 C11 3.0(12) . . . . ?
C9 C10 C11 C12 -1.1(12) . . . . ?
C10 C11 C12 C13 -1.7(12) . . . . ?
C11 C12 C13 C8 2.8(12) . . . . ?
C9 C8 C13 C12 -0.9(11) . . . . ?
N1 C8 C13 C12 -177.7(7) . . . . ?
Gd1 O4 C14 O3 -3.3(7) 2_666 . . . ?
Gd1 O4 C14 C15 177.8(5) 2_666 . . . ?
Gd1 O3 C14 O4 -174(5) . . . . ?
Gd1 O3 C14 O4 2.6(6) 2_666 . . . ?
Gd1 O3 C14 C15 5(6) . . . . ?
Gd1 O3 C14 C15 -178.5(6) 2_666 . . . ?
O4 C14 C15 C16 171.5(7) . . . . ?
O3 C14 C15 C16 -7.4(10) . . . . ?
O4 C14 C15 C20 -5.6(10) . . . . ?
O3 C14 C15 C20 175.5(6) . . . . ?
C20 C15 C16 C17 1.9(12) . . . . ?
C14 C15 C16 C17 -175.2(7) . . . . ?
C15 C16 C17 C18 -2.2(13) . . . . ?
C16 C17 C18 C19 1.7(13) . . . . ?
C17 C18 C19 C20 -0.9(13) . . . . ?
C21 N2 C20 C19 -6.3(11) . . . . ?
C21 N2 C20 C15 170.3(7) . . . . ?
C18 C19 C20 N2 177.3(7) . . . . ?
C18 C19 C20 C15 0.6(11) . . . . ?
C16 C15 C20 N2 -177.8(7) . . . . ?
C14 C15 C20 N2 -0.8(11) . . . . ?
C16 C15 C20 C19 -1.1(10) . . . . ?
C14 C15 C20 C19 175.9(6) . . . . ?
C20 N2 C21 C26 -112.1(8) . . . . ?
C20 N2 C21 C22 70.3(10) . . . . ?
C26 C21 C22 C23 1.4(11) . . . . ?
N2 C21 C22 C23 179.0(7) . . . . ?
C21 C22 C23 C24 -0.7(12) . . . . ?
C22 C23 C24 C25 -0.2(12) . . . . ?
C23 C24 C25 C26 0.4(12) . . . . ?
C22 C21 C26 C25 -1.2(11) . . . . ?
N2 C21 C26 C25 -178.8(7) . . . . ?
C24 C25 C26 C21 0.3(12) . . . . ?
Gd1 O6 C27 O5 -6.8(11) 2_666 . . . ?
Gd1 O6 C27 C28 172.5(5) 2_666 . . . ?
Gd1 O5 C27 O6 -4.5(12) . . . . ?
Gd1 O5 C27 C28 176.2(5) . . . . ?
O6 C27 C28 C29 -171.8(6) . . . . ?
O5 C27 C28 C29 7.6(9) . . . . ?
O6 C27 C28 C33 6.1(10) . . . . ?
O5 C27 C28 C33 -174.5(6) . . . . ?
C33 C28 C29 C30 0.0(11) . . . . ?
C27 C28 C29 C30 178.0(7) . . . . ?
C28 C29 C30 C31 -0.9(11) . . . . ?
C29 C30 C31 C32 1.8(12) . . . . ?
C30 C31 C32 C33 -1.8(12) . . . . ?
C34 N3 C33 C32 -8.6(11) . . . . ?
C34 N3 C33 C28 170.2(7) . . . . ?
C31 C32 C33 N3 179.7(7) . . . . ?
C31 C32 C33 C28 0.8(11) . . . . ?
C29 C28 C33 N3 -178.8(7) . . . . ?
C27 C28 C33 N3 3.3(11) . . . . ?
C29 C28 C33 C32 0.0(10) . . . . ?
C27 C28 C33 C32 -177.8(7) . . . . ?
C33 N3 C34 C39 138.9(8) . . . . ?
C33 N3 C34 C35 -44.4(11) . . . . ?
C39 C34 C35 C36 -2.2(11) . . . . ?
N3 C34 C35 C36 -178.8(7) . . . . ?
C34 C35 C36 C37 0.3(12) . . . . ?
C35 C36 C37 C38 1.6(12) . . . . ?
C36 C37 C38 C39 -1.5(12) . . . . ?
C35 C34 C39 C38 2.2(11) . . . . ?
N3 C34 C39 C38 179.0(7) . . . . ?
C37 C38 C39 C34 -0.4(11) . . . . ?
Gd1 O7 C40 N4 124.8(7) . . . . ?
C42 N4 C40 O7 173.7(7) . . . . ?
C41 N4 C40 O7 0.1(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.88 1.99 2.674(8) 133.3 .
N2 H2 O4 0.88 1.98 2.642(8) 131.2 .
N3 H3 O6 0.88 1.99 2.682(8) 134.6 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        76.78
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.141
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.176
_database_code_depnum_ccdc_archive 'CCDC 935036'
#######################################################################
#
#                 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_4c
#TrackingRef 'web_deposit_cif_file_5_Yang-YiYang_1366425386.4c.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Eu (C3 H7 N O) (C13 H10 N O2)3'
_chemical_formula_sum            'C42 H37 Eu N4 O7'
_chemical_formula_weight         861.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2927(3)
_cell_length_b                   13.8088(3)
_cell_length_c                   14.4762(5)
_cell_angle_alpha                97.319(2)
_cell_angle_beta                 96.124(3)
_cell_angle_gamma                98.362(2)
_cell_volume                     1807.98(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9162
_cell_measurement_theta_min      3.0965
_cell_measurement_theta_max      76.4194

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    12.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1823
_exptl_absorpt_correction_T_max  0.5648

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24854
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         76.93
_reflns_number_total             7580
_reflns_number_gt                7155
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1884P)²+2.5440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13031
_refine_ls_number_parameters     485
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2382
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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
Eu1 Eu 0.69915(3) 0.45992(2) 0.50664(2) 0.00488(13) Uiso 1 1 d . . .
O1 O 0.9122(5) 0.5525(3) 0.5822(3) 0.0103(8) Uani 1 1 d U . .
O2 O 1.1520(5) 0.6010(3) 0.6047(3) 0.0098(8) Uani 1 1 d U . .
O3 O 0.6016(5) 0.6082(3) 0.5487(3) 0.0130(9) Uani 1 1 d U . .
O4 O 0.4275(5) 0.6985(3) 0.5664(3) 0.0131(9) Uani 1 1 d U . .
O5 O 0.6305(5) 0.5152(3) 0.3657(3) 0.0134(9) Uani 1 1 d U . .
O6 O 0.4158(5) 0.5706(3) 0.3608(3) 0.0134(9) Uani 1 1 d U . .
O7 O 0.8184(6) 0.3425(3) 0.5843(3) 0.0156(9) Uani 1 1 d U . .
N1 N 1.2729(6) 0.6938(4) 0.7746(4) 0.0150(11) Uani 1 1 d U . .
H1 H 1.2733 0.6891 0.7135 0.018 Uiso 1 1 calc R . .
N2 N 0.4911(7) 0.8901(4) 0.6228(4) 0.0170(12) Uani 1 1 d U . .
H2 H 0.4269 0.8415 0.5899 0.020 Uiso 1 1 calc R . .
N3 N 0.3377(6) 0.6659(4) 0.2188(4) 0.0135(11) Uani 1 1 d U . .
H3B H 0.3182 0.6451 0.2718 0.016 Uiso 1 1 calc R . .
N4 N 0.9698(6) 0.2292(4) 0.5707(4) 0.0158(11) Uani 1 1 d U . .
C1 C 1.0319(7) 0.5840(4) 0.6360(4) 0.0101(11) Uani 1 1 d U . .
C2 C 1.0264(7) 0.6005(4) 0.7394(4) 0.0109(11) Uani 1 1 d U . .
C3 C 0.8971(7) 0.5598(5) 0.7721(5) 0.0145(12) Uani 1 1 d U . .
H3A H 0.8166 0.5271 0.7277 0.017 Uiso 1 1 calc R . .
C4 C 0.8833(8) 0.5659(5) 0.8664(5) 0.0185(14) Uani 1 1 d U . .
H4 H 0.7955 0.5369 0.8871 0.022 Uiso 1 1 calc R . .
C5 C 1.0009(8) 0.6153(5) 0.9305(4) 0.0168(13) Uani 1 1 d U . .
H5 H 0.9934 0.6199 0.9958 0.020 Uiso 1 1 calc R . .
C6 C 1.1284(8) 0.6577(5) 0.9009(5) 0.0174(13) Uani 1 1 d U . .
H6 H 1.2069 0.6911 0.9465 0.021 Uiso 1 1 calc R . .
C7 C 1.1452(7) 0.6528(4) 0.8058(4) 0.0113(12) Uani 1 1 d U . .
C8 C 1.4027(7) 0.7424(5) 0.8317(4) 0.0135(12) Uani 1 1 d U . .
C9 C 1.5371(8) 0.7176(5) 0.8101(5) 0.0159(13) Uani 1 1 d U . .
H9 H 1.5389 0.6651 0.7612 0.019 Uiso 1 1 calc R . .
C10 C 1.6672(8) 0.7685(5) 0.8593(5) 0.0214(15) Uani 1 1 d U . .
H10 H 1.7578 0.7524 0.8425 0.026 Uiso 1 1 calc R . .
C11 C 1.6666(9) 0.8427(5) 0.9325(5) 0.0234(15) Uani 1 1 d U . .
H11 H 1.7565 0.8767 0.9668 0.028 Uiso 1 1 calc R . .
C12 C 1.5339(9) 0.8676(5) 0.9560(5) 0.0209(14) Uani 1 1 d U . .
H12 H 1.5334 0.9180 1.0071 0.025 Uiso 1 1 calc R . .
C13 C 1.4023(8) 0.8193(5) 0.9054(5) 0.0164(13) Uani 1 1 d U . .
H13 H 1.3122 0.8381 0.9204 0.020 Uiso 1 1 calc R . .
C14 C 0.5627(7) 0.6915(4) 0.5738(4) 0.0108(11) Uani 1 1 d U . .
C15 C 0.6725(8) 0.7799(4) 0.6144(4) 0.0130(12) Uani 1 1 d U . .
C16 C 0.8176(7) 0.7661(5) 0.6332(5) 0.0157(13) Uani 1 1 d U . .
H16 H 0.8422 0.7023 0.6163 0.019 Uiso 1 1 calc R . .
C17 C 0.9267(8) 0.8421(5) 0.6757(6) 0.0231(15) Uani 1 1 d U . .
H17 H 1.0250 0.8311 0.6885 0.028 Uiso 1 1 calc R . .
C18 C 0.8892(8) 0.9358(5) 0.6997(5) 0.0213(14) Uani 1 1 d U . .
H18 H 0.9627 0.9890 0.7294 0.026 Uiso 1 1 calc R . .
C19 C 0.7462(8) 0.9519(5) 0.6805(5) 0.0181(13) Uani 1 1 d U . .
H19 H 0.7238 1.0165 0.6962 0.022 Uiso 1 1 calc R . .
C20 C 0.6334(8) 0.8750(5) 0.6383(4) 0.0144(12) Uani 1 1 d U . .
C21 C 0.4398(8) 0.9776(5) 0.6557(5) 0.0148(13) Uani 1 1 d U . .
C22 C 0.4776(8) 1.0653(5) 0.6184(5) 0.0181(13) Uani 1 1 d U . .
H22 H 0.5400 1.0669 0.5706 0.022 Uiso 1 1 calc R . .
C23 C 0.4238(9) 1.1497(5) 0.6516(5) 0.0217(15) Uani 1 1 d U . .
H23 H 0.4496 1.2089 0.6260 0.026 Uiso 1 1 calc R . .
C24 C 0.3332(8) 1.1494(5) 0.7215(6) 0.0231(15) Uani 1 1 d U . .
H24 H 0.2987 1.2082 0.7448 0.028 Uiso 1 1 calc R . .
C25 C 0.2937(9) 1.0628(6) 0.7568(6) 0.0238(15) Uani 1 1 d U . .
H25 H 0.2291 1.0616 0.8034 0.029 Uiso 1 1 calc R . .
C26 C 0.3471(8) 0.9766(5) 0.7253(5) 0.0188(14) Uani 1 1 d U . .
H26 H 0.3204 0.9177 0.7512 0.023 Uiso 1 1 calc R . .
C27 C 0.5305(7) 0.5546(4) 0.3249(4) 0.0080(11) Uani 1 1 d U . .
C28 C 0.5487(7) 0.5808(4) 0.2302(4) 0.0102(11) Uani 1 1 d U . .
C29 C 0.6663(7) 0.5497(5) 0.1883(4) 0.0129(12) Uani 1 1 d U . .
H29 H 0.7308 0.5158 0.2226 0.015 Uiso 1 1 calc R . .
C30 C 0.6924(8) 0.5666(5) 0.0986(5) 0.0171(13) Uani 1 1 d U . .
H30 H 0.7739 0.5455 0.0721 0.021 Uiso 1 1 calc R . .
C31 C 0.5956(8) 0.6153(5) 0.0482(5) 0.0177(13) Uani 1 1 d U . .
H31 H 0.6096 0.6258 -0.0140 0.021 Uiso 1 1 calc R . .
C32 C 0.4806(8) 0.6482(5) 0.0878(5) 0.0148(12) Uani 1 1 d U . .
H32 H 0.4174 0.6822 0.0526 0.018 Uiso 1 1 calc R . .
C33 C 0.4532(7) 0.6327(4) 0.1797(4) 0.0097(11) Uani 1 1 d U . .
C34 C 0.2469(7) 0.7299(5) 0.1830(4) 0.0121(12) Uani 1 1 d U . .
C35 C 0.3063(8) 0.8149(5) 0.1474(5) 0.0164(13) Uani 1 1 d U . .
H35 H 0.4091 0.8301 0.1464 0.020 Uiso 1 1 calc R . .
C36 C 0.2135(9) 0.8768(5) 0.1138(5) 0.0185(14) Uani 1 1 d U . .
H36 H 0.2531 0.9336 0.0884 0.022 Uiso 1 1 calc R . .
C37 C 0.0630(9) 0.8562(5) 0.1170(5) 0.0222(15) Uani 1 1 d U . .
H37 H 0.0002 0.8984 0.0936 0.027 Uiso 1 1 calc R . .
C38 C 0.0052(8) 0.7735(5) 0.1548(5) 0.0203(14) Uani 1 1 d U . .
H38 H -0.0970 0.7599 0.1585 0.024 Uiso 1 1 calc R . .
C39 C 0.0973(8) 0.7107(5) 0.1871(5) 0.0178(13) Uani 1 1 d U . .
H39 H 0.0571 0.6540 0.2124 0.021 Uiso 1 1 calc R . .
C40 C 0.8384(8) 0.2559(5) 0.5629(5) 0.0175(13) Uani 1 1 d U . .
H40 H 0.7556 0.2065 0.5399 0.021 Uiso 1 1 calc R . .
C41 C 1.1003(8) 0.3032(5) 0.6024(5) 0.0217(14) Uani 1 1 d U . .
H41A H 1.0796 0.3682 0.5900 0.033 Uiso 1 1 calc R . .
H41B H 1.1810 0.2859 0.5686 0.033 Uiso 1 1 calc R . .
H41C H 1.1278 0.3051 0.6700 0.033 Uiso 1 1 calc R . .
C42 C 0.9877(10) 0.1259(6) 0.5538(6) 0.0294(17) Uani 1 1 d U . .
H42A H 0.8965 0.0865 0.5204 0.044 Uiso 1 1 calc R . .
H42B H 1.0108 0.1025 0.6140 0.044 Uiso 1 1 calc R . .
H42C H 1.0677 0.1191 0.5158 0.044 Uiso 1 1 calc R . .


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
Eu1 O1 2.280(4) . ?
Eu1 O5 2.327(5) . ?
Eu1 O6 2.348(5) 2_666 ?
Eu1 O4 2.384(4) 2_666 ?
Eu1 O2 2.385(4) 2_766 ?
Eu1 O3 2.393(4) . ?
Eu1 O7 2.416(4) . ?
Eu1 O3 2.811(5) 2_666 ?
O1 C1 1.273(8) . ?
O2 C1 1.251(8) . ?
O2 Eu1 2.385(4) 2_766 ?
O3 C14 1.276(8) . ?
O3 Eu1 2.811(5) 2_666 ?
O4 C14 1.269(8) . ?
O4 Eu1 2.384(4) 2_666 ?
O5 C27 1.273(8) . ?
O6 C27 1.270(8) . ?
O6 Eu1 2.348(4) 2_666 ?
O7 C40 1.243(9) . ?
N1 C7 1.384(8) . ?
N1 C8 1.414(8) . ?
N1 H1 0.8800 . ?
N2 C20 1.368(9) . ?
N2 C21 1.409(8) . ?
N2 H2 0.8800 . ?
N3 C33 1.375(8) . ?
N3 C34 1.415(8) . ?
N3 H3B 0.8800 . ?
N4 C40 1.324(9) . ?
N4 C42 1.452(9) . ?
N4 C41 1.458(9) . ?
C1 C2 1.492(8) . ?
C2 C3 1.405(9) . ?
C2 C7 1.425(9) . ?
C3 C4 1.378(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(9) . ?
C6 H6 0.9500 . ?
C8 C9 1.398(10) . ?
C8 C13 1.407(9) . ?
C9 C10 1.380(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.484(8) . ?
C15 C16 1.392(9) . ?
C15 C20 1.424(9) . ?
C16 C17 1.379(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(9) . ?
C19 H19 0.9500 . ?
C21 C26 1.394(10) . ?
C21 C22 1.402(9) . ?
C22 C23 1.385(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.483(8) . ?
C28 C29 1.399(9) . ?
C28 C33 1.420(8) . ?
C29 C30 1.388(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.416(8) . ?
C32 H32 0.9500 . ?
C34 C39 1.387(10) . ?
C34 C35 1.405(9) . ?
C35 C36 1.394(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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 Eu1 O5 110.87(15) . . ?
O1 Eu1 O6 98.26(16) . 2_666 ?
O5 Eu1 O6 135.16(16) . 2_666 ?
O1 Eu1 O4 147.75(16) . 2_666 ?
O5 Eu1 O4 86.15(16) . 2_666 ?
O6 Eu1 O4 86.55(16) 2_666 2_666 ?
O1 Eu1 O2 85.32(15) . 2_766 ?
O5 Eu1 O2 72.58(15) . 2_766 ?
O6 Eu1 O2 145.39(15) 2_666 2_766 ?
O4 Eu1 O2 73.61(15) 2_666 2_766 ?
O1 Eu1 O3 83.06(16) . . ?
O5 Eu1 O3 74.29(16) . . ?
O6 Eu1 O3 76.38(15) 2_666 . ?
O4 Eu1 O3 128.80(16) 2_666 . ?
O2 Eu1 O3 138.00(15) 2_766 . ?
O1 Eu1 O7 76.48(16) . . ?
O5 Eu1 O7 147.18(16) . . ?
O6 Eu1 O7 71.16(16) 2_666 . ?
O4 Eu1 O7 75.02(17) 2_666 . ?
O2 Eu1 O7 76.38(15) 2_766 . ?
O3 Eu1 O7 138.24(16) . . ?
O1 Eu1 O3 161.16(14) . 2_666 ?
O5 Eu1 O3 71.33(14) . 2_666 ?
O6 Eu1 O3 70.58(14) 2_666 2_666 ?
O4 Eu1 O3 49.23(14) 2_666 2_666 ?
O2 Eu1 O3 112.60(14) 2_766 2_666 ?
O3 Eu1 O3 79.60(15) . 2_666 ?
O7 Eu1 O3 112.32(15) . 2_666 ?
C1 O1 Eu1 164.5(4) . . ?
C1 O2 Eu1 144.4(4) . 2_766 ?
C14 O3 Eu1 174.3(4) . . ?
C14 O3 Eu1 85.3(4) . 2_666 ?
Eu1 O3 Eu1 100.40(15) . 2_666 ?
C14 O4 Eu1 105.8(4) . 2_666 ?
C27 O5 Eu1 141.7(4) . . ?
C27 O6 Eu1 139.4(4) . 2_666 ?
C40 O7 Eu1 135.9(5) . . ?
C7 N1 C8 126.2(5) . . ?
C7 N1 H1 116.9 . . ?
C8 N1 H1 116.9 . . ?
C20 N2 C21 124.8(6) . . ?
C20 N2 H2 117.6 . . ?
C21 N2 H2 117.6 . . ?
C33 N3 C34 126.9(5) . . ?
C33 N3 H3B 116.6 . . ?
C34 N3 H3B 116.6 . . ?
C40 N4 C42 121.4(6) . . ?
C40 N4 C41 120.2(6) . . ?
C42 N4 C41 118.3(6) . . ?
O2 C1 O1 122.0(6) . . ?
O2 C1 C2 119.9(6) . . ?
O1 C1 C2 118.1(6) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 117.4(6) . . ?
C7 C2 C1 123.7(6) . . ?
C4 C3 C2 122.2(6) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.8(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
N1 C7 C6 122.7(6) . . ?
N1 C7 C2 119.6(6) . . ?
C6 C7 C2 117.7(6) . . ?
C9 C8 C13 118.8(6) . . ?
C9 C8 N1 118.7(6) . . ?
C13 C8 N1 122.3(6) . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 119.7(7) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
O4 C14 O3 119.5(6) . . ?
O4 C14 C15 119.2(6) . . ?
O3 C14 C15 121.3(6) . . ?
C16 C15 C20 120.0(6) . . ?
C16 C15 C14 117.3(6) . . ?
C20 C15 C14 122.6(6) . . ?
C17 C16 C15 122.0(6) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 121.6(6) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
N2 C20 C19 121.5(6) . . ?
N2 C20 C15 121.2(6) . . ?
C19 C20 C15 117.3(6) . . ?
C26 C21 C22 119.3(6) . . ?
C26 C21 N2 119.4(6) . . ?
C22 C21 N2 121.3(6) . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 121.2(7) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.0(7) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.2(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 119.5(6) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O6 C27 O5 123.1(5) . . ?
O6 C27 C28 119.0(5) . . ?
O5 C27 C28 117.9(5) . . ?
C29 C28 C33 118.9(6) . . ?
C29 C28 C27 116.9(6) . . ?
C33 C28 C27 124.2(6) . . ?
C30 C29 C28 122.6(6) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 118.2(6) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 121.9(6) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
N3 C33 C32 121.5(6) . . ?
N3 C33 C28 120.7(5) . . ?
C32 C33 C28 117.7(6) . . ?
C39 C34 C35 119.5(6) . . ?
C39 C34 N3 119.2(6) . . ?
C35 C34 N3 121.2(6) . . ?
C36 C35 C34 119.6(7) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.6(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 120.7(7) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
O7 C40 N4 123.0(7) . . ?
O7 C40 H40 118.5 . . ?
N4 C40 H40 118.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
O5 Eu1 O1 C1 -161.2(15) . . . . ?
O6 Eu1 O1 C1 53.5(15) 2_666 . . . ?
O4 Eu1 O1 C1 -43.1(16) 2_666 . . . ?
O2 Eu1 O1 C1 -91.8(15) 2_766 . . . ?
O3 Eu1 O1 C1 128.6(15) . . . . ?
O7 Eu1 O1 C1 -14.7(15) . . . . ?
O3 Eu1 O1 C1 105.6(15) 2_666 . . . ?
O1 Eu1 O3 C14 9(4) . . . . ?
O5 Eu1 O3 C14 -105(4) . . . . ?
O6 Eu1 O3 C14 109(4) 2_666 . . . ?
O4 Eu1 O3 C14 -177(4) 2_666 . . . ?
O2 Eu1 O3 C14 -66(4) 2_766 . . . ?
O7 Eu1 O3 C14 69(4) . . . . ?
O3 Eu1 O3 C14 -179(100) 2_666 . . . ?
O1 Eu1 O3 Eu1 -172.63(16) . . . 2_666 ?
O5 Eu1 O3 Eu1 73.35(16) . . . 2_666 ?
O6 Eu1 O3 Eu1 -72.34(15) 2_666 . . 2_666 ?
O4 Eu1 O3 Eu1 1.7(2) 2_666 . . 2_666 ?
O2 Eu1 O3 Eu1 112.3(2) 2_766 . . 2_666 ?
O7 Eu1 O3 Eu1 -112.0(2) . . . 2_666 ?
O3 Eu1 O3 Eu1 0.0 2_666 . . 2_666 ?
O1 Eu1 O5 C27 -115.0(6) . . . . ?
O6 Eu1 O5 C27 12.0(8) 2_666 . . . ?
O4 Eu1 O5 C27 93.2(7) 2_666 . . . ?
O2 Eu1 O5 C27 167.2(7) 2_766 . . . ?
O3 Eu1 O5 C27 -39.0(6) . . . . ?
O7 Eu1 O5 C27 147.6(6) . . . . ?
O3 Eu1 O5 C27 45.1(6) 2_666 . . . ?
O1 Eu1 O7 C40 -137.1(7) . . . . ?
O5 Eu1 O7 C40 -29.4(8) . . . . ?
O6 Eu1 O7 C40 119.1(7) 2_666 . . . ?
O4 Eu1 O7 C40 27.7(6) 2_666 . . . ?
O2 Eu1 O7 C40 -48.7(7) 2_766 . . . ?
O3 Eu1 O7 C40 160.1(6) . . . . ?
O3 Eu1 O7 C40 60.5(7) 2_666 . . . ?
Eu1 O2 C1 O1 -43.1(10) 2_766 . . . ?
Eu1 O2 C1 C2 136.7(6) 2_766 . . . ?
Eu1 O1 C1 O2 116.5(14) . . . . ?
Eu1 O1 C1 C2 -63.3(17) . . . . ?
O2 C1 C2 C3 -165.9(6) . . . . ?
O1 C1 C2 C3 13.9(8) . . . . ?
O2 C1 C2 C7 12.7(9) . . . . ?
O1 C1 C2 C7 -167.5(6) . . . . ?
C7 C2 C3 C4 -2.3(10) . . . . ?
C1 C2 C3 C4 176.4(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C4 C5 C6 C7 -0.1(11) . . . . ?
C8 N1 C7 C6 2.0(10) . . . . ?
C8 N1 C7 C2 -176.0(6) . . . . ?
C5 C6 C7 N1 -179.2(6) . . . . ?
C5 C6 C7 C2 -1.1(10) . . . . ?
C3 C2 C7 N1 -179.6(6) . . . . ?
C1 C2 C7 N1 1.8(9) . . . . ?
C3 C2 C7 C6 2.3(9) . . . . ?
C1 C2 C7 C6 -176.3(6) . . . . ?
C7 N1 C8 C9 133.2(7) . . . . ?
C7 N1 C8 C13 -51.1(9) . . . . ?
C13 C8 C9 C10 -1.0(9) . . . . ?
N1 C8 C9 C10 174.9(6) . . . . ?
C8 C9 C10 C11 2.1(10) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C11 C12 C13 C8 2.1(10) . . . . ?
C9 C8 C13 C12 -1.2(9) . . . . ?
N1 C8 C13 C12 -176.8(6) . . . . ?
Eu1 O4 C14 O3 -3.9(7) 2_666 . . . ?
Eu1 O4 C14 C15 178.0(4) 2_666 . . . ?
Eu1 O3 C14 O4 -178(100) . . . . ?
Eu1 O3 C14 O4 3.2(5) 2_666 . . . ?
Eu1 O3 C14 C15 0(4) . . . . ?
Eu1 O3 C14 C15 -178.8(5) 2_666 . . . ?
O4 C14 C15 C16 171.4(6) . . . . ?
O3 C14 C15 C16 -6.7(9) . . . . ?
O4 C14 C15 C20 -5.4(9) . . . . ?
O3 C14 C15 C20 176.5(6) . . . . ?
C20 C15 C16 C17 0.6(11) . . . . ?
C14 C15 C16 C17 -176.3(6) . . . . ?
C15 C16 C17 C18 -0.5(12) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C17 C18 C19 C20 1.3(12) . . . . ?
C21 N2 C20 C19 -7.5(11) . . . . ?
C21 N2 C20 C15 170.9(6) . . . . ?
C18 C19 C20 N2 177.3(7) . . . . ?
C18 C19 C20 C15 -1.2(10) . . . . ?
C16 C15 C20 N2 -178.3(6) . . . . ?
C14 C15 C20 N2 -1.6(10) . . . . ?
C16 C15 C20 C19 0.2(9) . . . . ?
C14 C15 C20 C19 176.9(6) . . . . ?
C20 N2 C21 C26 -111.2(8) . . . . ?
C20 N2 C21 C22 70.1(10) . . . . ?
C26 C21 C22 C23 0.6(11) . . . . ?
N2 C21 C22 C23 179.2(7) . . . . ?
C21 C22 C23 C24 0.2(11) . . . . ?
C22 C23 C24 C25 -1.5(11) . . . . ?
C23 C24 C25 C26 2.0(12) . . . . ?
C22 C21 C26 C25 -0.1(11) . . . . ?
N2 C21 C26 C25 -178.8(7) . . . . ?
C24 C25 C26 C21 -1.2(11) . . . . ?
Eu1 O6 C27 O5 -5.2(10) 2_666 . . . ?
Eu1 O6 C27 C28 173.5(4) 2_666 . . . ?
Eu1 O5 C27 O6 -5.1(10) . . . . ?
Eu1 O5 C27 C28 176.2(4) . . . . ?
O6 C27 C28 C29 -171.6(5) . . . . ?
O5 C27 C28 C29 7.1(8) . . . . ?
O6 C27 C28 C33 7.0(9) . . . . ?
O5 C27 C28 C33 -174.3(6) . . . . ?
C33 C28 C29 C30 -0.9(10) . . . . ?
C27 C28 C29 C30 177.8(6) . . . . ?
C28 C29 C30 C31 -0.9(10) . . . . ?
C29 C30 C31 C32 1.9(10) . . . . ?
C30 C31 C32 C33 -1.2(11) . . . . ?
C34 N3 C33 C32 -10.1(10) . . . . ?
C34 N3 C33 C28 170.5(6) . . . . ?
C31 C32 C33 N3 180.0(6) . . . . ?
C31 C32 C33 C28 -0.6(10) . . . . ?
C29 C28 C33 N3 -178.9(6) . . . . ?
C27 C28 C33 N3 2.5(9) . . . . ?
C29 C28 C33 C32 1.6(9) . . . . ?
C27 C28 C33 C32 -177.0(6) . . . . ?
C33 N3 C34 C39 139.0(7) . . . . ?
C33 N3 C34 C35 -44.1(10) . . . . ?
C39 C34 C35 C36 -2.3(10) . . . . ?
N3 C34 C35 C36 -179.2(6) . . . . ?
C34 C35 C36 C37 1.4(10) . . . . ?
C35 C36 C37 C38 0.4(11) . . . . ?
C36 C37 C38 C39 -1.4(11) . . . . ?
C35 C34 C39 C38 1.3(10) . . . . ?
N3 C34 C39 C38 178.3(6) . . . . ?
C37 C38 C39 C34 0.5(11) . . . . ?
Eu1 O7 C40 N4 125.7(7) . . . . ?
C42 N4 C40 O7 173.9(7) . . . . ?
C41 N4 C40 O7 -2.2(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.88 1.99 2.672(7) 133.3 .
N2 H2 O4 0.88 1.96 2.628(7) 131.4 .
N3 H3B O6 0.88 1.97 2.670(7) 135.0 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        76.93
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         4.469
_refine_diff_density_min         -5.019
_refine_diff_density_rms         0.242


_database_code_depnum_ccdc_archive 'CCDC 935037'
