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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1063412'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H17 Eu O7'
_chemical_formula_weight         605.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   22.543(5)
_cell_length_b                   29.134(6)
_cell_length_c                   29.168(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19157(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12625
_cell_measurement_theta_min      1.3383
_cell_measurement_theta_max      27.9003

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             9536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    2.664
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            40772
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.678
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4365
_reflns_number_gt                4250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+445.5483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4365
_refine_ls_number_parameters     316
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.270
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 1.05526(2) 1.04847(2) 0.52698(2) 0.04376(18) Uani 1 1 d . . . . .
O1 O 1.0672(3) 0.9937(3) 0.5876(2) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.9989(3) 0.9639(3) 0.5424(2) 0.0655(19) Uani 1 1 d . . . . .
O3 O 0.6549(3) 0.6807(3) 0.7155(4) 0.099(3) Uani 1 1 d . . . . .
O4 O 0.7030(3) 0.6223(2) 0.7501(3) 0.0658(19) Uani 1 1 d . . . . .
O5 O 1.1450(3) 0.7572(4) 0.9844(3) 0.086(3) Uani 1 1 d . . . . .
O6 O 1.2071(3) 0.8053(3) 0.9487(3) 0.077(2) Uani 1 1 d . . . . .
O7 O 1.0610(6) 1.0966(4) 0.5980(3) 0.143(5) Uani 1 1 d . U . . .
H1W H 1.0872 1.0757 0.6024 0.215 Uiso 1 1 d R U . . .
H2W H 1.0755 1.1219 0.5892 0.215 Uiso 1 1 d R U . . .
C1 C 1.0292(4) 0.9639(4) 0.5795(3) 0.054(2) Uani 1 1 d . . . . .
C2 C 1.0159(4) 0.9282(3) 0.6152(3) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.9698(5) 0.8975(4) 0.6108(3) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.9471 0.8973 0.5842 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9575(5) 0.8675(5) 0.6451(3) 0.076(3) Uani 1 1 d . . . . .
H4 H 0.9258 0.8474 0.6414 0.091 Uiso 1 1 calc R U . . .
C5 C 0.9899(4) 0.8654(3) 0.6854(3) 0.053(2) Uani 1 1 d . . . . .
C6 C 1.0372(4) 0.8961(4) 0.6885(3) 0.064(3) Uani 1 1 d . . . . .
H6 H 1.0605 0.8963 0.7148 0.076 Uiso 1 1 calc R U . . .
C7 C 1.0505(4) 0.9263(4) 0.6537(3) 0.056(2) Uani 1 1 d . . . . .
H7 H 1.0832 0.9455 0.6563 0.067 Uiso 1 1 calc R U . . .
C8 C 0.9744(4) 0.8340(4) 0.7239(4) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.9236(5) 0.8069(4) 0.7222(4) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.8990 0.8091 0.6967 0.087 Uiso 1 1 calc R U . . .
C10 C 0.9083(5) 0.7766(4) 0.7574(4) 0.073(3) Uani 1 1 d . . . . .
C11 C 0.9450(5) 0.7752(5) 0.7955(4) 0.086(4) Uani 1 1 d . . . . .
H11 H 0.9345 0.7564 0.8199 0.103 Uiso 1 1 calc R U . . .
C12 C 0.9972(5) 0.8010(5) 0.7984(4) 0.082(4) Uani 1 1 d . . . . .
C13 C 1.0094(5) 0.8311(4) 0.7633(4) 0.072(3) Uani 1 1 d . . . . .
H13 H 1.0422 0.8502 0.7659 0.086 Uiso 1 1 calc R U . . .
C14 C 1.0369(6) 0.7978(5) 0.8391(4) 0.084(3) Uani 1 1 d . U . . .
C15 C 1.0238(6) 0.7731(5) 0.8770(5) 0.102(3) Uani 1 1 d . U . . .
H15 H 0.9876 0.7579 0.8783 0.123 Uiso 1 1 calc R U . . .
C16 C 1.0617(6) 0.7697(6) 0.9138(5) 0.101(3) Uani 1 1 d . U . . .
H16 H 1.0496 0.7535 0.9396 0.121 Uiso 1 1 calc R U . . .
C17 C 1.1154(5) 0.7888(4) 0.9134(4) 0.078(3) Uani 1 1 d . U . . .
C18 C 1.1308(7) 0.8126(6) 0.8757(5) 0.122(7) Uani 1 1 d . . . . .
H18 H 1.1681 0.8262 0.8740 0.147 Uiso 1 1 calc R U . . .
C19 C 1.0923(7) 0.8168(7) 0.8401(5) 0.135(8) Uani 1 1 d . . . . .
H19 H 1.1044 0.8337 0.8147 0.162 Uiso 1 1 calc R U . . .
C20 C 1.1584(5) 0.7840(5) 0.9524(4) 0.072(3) Uani 1 1 d . . . . .
C21 C 0.8537(5) 0.7481(4) 0.7545(5) 0.074(3) Uani 1 1 d . . . . .
C22 C 0.8060(5) 0.7622(4) 0.7272(5) 0.080(4) Uani 1 1 d . . . . .
H22 H 0.8076 0.7905 0.7125 0.096 Uiso 1 1 calc R U . . .
C23 C 0.7566(5) 0.7349(4) 0.7219(5) 0.079(4) Uani 1 1 d . . . . .
H23 H 0.7250 0.7453 0.7043 0.094 Uiso 1 1 calc R U . . .
C24 C 0.7535(4) 0.6922(3) 0.7425(4) 0.059(3) Uani 1 1 d . . . . .
C25 C 0.7995(4) 0.6783(4) 0.7698(4) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.7978 0.6499 0.7843 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8490(5) 0.7065(4) 0.7763(4) 0.081(4) Uani 1 1 d . . . . .
H26 H 0.8793 0.6969 0.7957 0.097 Uiso 1 1 calc R U . . .
C27 C 0.7005(4) 0.6630(3) 0.7360(4) 0.064(3) Uani 1 1 d . . . . .


_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
Eu1 O4 2.300(7) 7_655 ?
Eu1 O5 2.331(8) 10_664 ?
Eu1 O6 2.333(7) 26_566 ?
Eu1 O3 2.338(7) 12_565 ?
Eu1 O2 2.391(6) 17_776 ?
Eu1 O1 2.397(6) . ?
Eu1 O7 2.505(6) . ?
Eu1 O2 2.809(8) . ?
Eu1 C1 2.961(10) . ?
Eu1 Eu1 4.0820(10) 17_776 ?
Eu1 H1W 2.4478 . ?
O1 C1 1.245(12) . ?
O2 C1 1.280(11) . ?
O2 Eu1 2.391(6) 17_776 ?
O3 C27 1.296(13) . ?
O3 Eu1 2.338(7) 12_465 ?
O4 C27 1.257(12) . ?
O4 Eu1 2.300(7) 7_645 ?
O5 C20 1.253(13) . ?
O5 Eu1 2.331(8) 10_665 ?
O6 C20 1.265(13) . ?
O6 Eu1 2.333(7) 22_656 ?
O7 H1W 0.8565 . ?
O7 H2W 0.8469 . ?
C1 C2 1.501(13) . ?
C2 C7 1.368(13) . ?
C2 C3 1.377(14) . ?
C3 C4 1.359(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(12) . ?
C5 C8 1.490(13) . ?
C6 C7 1.374(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.390(13) . ?
C8 C13 1.396(13) . ?
C9 C10 1.398(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(14) . ?
C10 C21 1.487(13) . ?
C11 C12 1.399(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(14) . ?
C12 C14 1.489(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(17) . ?
C14 C19 1.364(16) . ?
C15 C16 1.377(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.332(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.346(16) . ?
C17 C20 1.501(15) . ?
C18 C19 1.360(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C26 1.374(15) . ?
C21 C22 1.399(14) . ?
C22 C23 1.375(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(14) . ?
C24 C27 1.477(13) . ?
C25 C26 1.397(14) . ?
C25 H25 0.9300 . ?
C26 H26 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
O4 Eu1 O5 120.5(3) 7_655 10_664 ?
O4 Eu1 O6 87.0(3) 7_655 26_566 ?
O5 Eu1 O6 132.7(3) 10_664 26_566 ?
O4 Eu1 O3 82.4(3) 7_655 12_565 ?
O5 Eu1 O3 76.6(3) 10_664 12_565 ?
O6 Eu1 O3 149.4(3) 26_566 12_565 ?
O4 Eu1 O2 79.0(3) 7_655 17_776 ?
O5 Eu1 O2 71.9(3) 10_664 17_776 ?
O6 Eu1 O2 77.6(3) 26_566 17_776 ?
O3 Eu1 O2 127.6(3) 12_565 17_776 ?
O4 Eu1 O1 152.3(3) 7_655 . ?
O5 Eu1 O1 82.9(3) 10_664 . ?
O6 Eu1 O1 86.5(3) 26_566 . ?
O3 Eu1 O1 89.7(3) 12_565 . ?
O2 Eu1 O1 125.6(3) 17_776 . ?
O4 Eu1 O7 76.4(3) 7_655 . ?
O5 Eu1 O7 143.7(4) 10_664 . ?
O6 Eu1 O7 75.5(4) 26_566 . ?
O3 Eu1 O7 74.2(4) 12_565 . ?
O2 Eu1 O7 144.2(4) 17_776 . ?
O1 Eu1 O7 75.8(3) . . ?
O4 Eu1 O2 147.0(2) 7_655 . ?
O5 Eu1 O2 72.0(3) 10_664 . ?
O6 Eu1 O2 66.3(3) 26_566 . ?
O3 Eu1 O2 130.3(2) 12_565 . ?
O2 Eu1 O2 76.8(2) 17_776 . ?
O1 Eu1 O2 49.4(2) . . ?
O7 Eu1 O2 112.4(3) . . ?
O4 Eu1 C1 160.1(3) 7_655 . ?
O5 Eu1 C1 78.0(3) 10_664 . ?
O6 Eu1 C1 74.1(3) 26_566 . ?
O3 Eu1 C1 111.0(3) 12_565 . ?
O2 Eu1 C1 102.2(3) 17_776 . ?
O1 Eu1 C1 24.0(2) . . ?
O7 Eu1 C1 92.7(3) . . ?
O2 Eu1 C1 25.5(2) . . ?
O4 Eu1 Eu1 117.73(18) 7_655 17_776 ?
O5 Eu1 Eu1 66.80(19) 10_664 17_776 ?
O6 Eu1 Eu1 66.3(2) 26_566 17_776 ?
O3 Eu1 Eu1 143.4(2) 12_565 17_776 ?
O2 Eu1 Eu1 42.08(18) 17_776 17_776 ?
O1 Eu1 Eu1 83.86(18) . 17_776 ?
O7 Eu1 Eu1 137.5(3) . 17_776 ?
O2 Eu1 Eu1 34.77(13) . 17_776 ?
C1 Eu1 Eu1 60.2(2) . 17_776 ?
O4 Eu1 H1W 91.7 7_655 . ?
O5 Eu1 H1W 124.3 10_664 . ?
O6 Eu1 H1W 88.8 26_566 . ?
O3 Eu1 H1W 63.1 12_565 . ?
O2 Eu1 H1W 163.7 17_776 . ?
O1 Eu1 H1W 61.3 . . ?
O7 Eu1 H1W 19.9 . . ?
O2 Eu1 H1W 105.9 . . ?
C1 Eu1 H1W 82.2 . . ?
Eu1 Eu1 H1W 138.7 17_776 . ?
C1 O1 Eu1 104.3(6) . . ?
C1 O2 Eu1 171.3(7) . 17_776 ?
C1 O2 Eu1 83.9(6) . . ?
Eu1 O2 Eu1 103.2(2) 17_776 . ?
C27 O3 Eu1 145.3(9) . 12_465 ?
C27 O4 Eu1 140.0(8) . 7_645 ?
C20 O5 Eu1 135.6(7) . 10_665 ?
C20 O6 Eu1 139.0(7) . 22_656 ?
Eu1 O7 H1W 76.3 . . ?
Eu1 O7 H2W 104.7 . . ?
H1W O7 H2W 113.3 . . ?
O1 C1 O2 121.9(9) . . ?
O1 C1 C2 119.3(8) . . ?
O2 C1 C2 118.7(9) . . ?
O1 C1 Eu1 51.7(5) . . ?
O2 C1 Eu1 70.6(5) . . ?
C2 C1 Eu1 167.1(7) . . ?
C7 C2 C3 118.7(9) . . ?
C7 C2 C1 118.9(9) . . ?
C3 C2 C1 122.4(8) . . ?
C4 C3 C2 120.3(9) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 123.0(10) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 115.5(9) . . ?
C4 C5 C8 122.8(8) . . ?
C6 C5 C8 121.7(8) . . ?
C7 C6 C5 121.9(9) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C2 C7 C6 120.6(9) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C13 117.4(9) . . ?
C9 C8 C5 121.0(8) . . ?
C13 C8 C5 121.6(8) . . ?
C8 C9 C10 122.4(9) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 117.4(9) . . ?
C11 C10 C21 121.5(10) . . ?
C9 C10 C21 121.1(9) . . ?
C10 C11 C12 122.4(10) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 117.6(9) . . ?
C13 C12 C14 120.8(10) . . ?
C11 C12 C14 121.5(10) . . ?
C12 C13 C8 122.6(9) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C15 C14 C19 113.5(11) . . ?
C15 C14 C12 123.5(11) . . ?
C19 C14 C12 122.8(11) . . ?
C14 C15 C16 122.6(13) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 121.9(13) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 117.2(11) . . ?
C16 C17 C20 122.8(11) . . ?
C18 C17 C20 120.0(11) . . ?
C17 C18 C19 120.3(12) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 124.4(12) . . ?
C18 C19 H19 117.8 . . ?
C14 C19 H19 117.8 . . ?
O5 C20 O6 125.3(10) . . ?
O5 C20 C17 117.8(10) . . ?
O6 C20 C17 116.7(10) . . ?
C26 C21 C22 117.6(9) . . ?
C26 C21 C10 122.0(10) . . ?
C22 C21 C10 120.3(9) . . ?
C23 C22 C21 121.1(10) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.8(10) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 118.6(9) . . ?
C25 C24 C27 121.2(9) . . ?
C23 C24 C27 120.2(10) . . ?
C24 C25 C26 120.7(10) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 121.1(10) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O4 C27 O3 124.2(9) . . ?
O4 C27 C24 117.6(9) . . ?
O3 C27 C24 118.2(9) . . ?

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
Eu1 O1 C1 O2 7.7(12) . . . . ?
Eu1 O1 C1 C2 -168.8(7) . . . . ?
Eu1 O2 C1 O1 -6.4(10) . . . . ?
Eu1 O2 C1 C2 170.1(9) . . . . ?
O1 C1 C2 C7 -7.4(15) . . . . ?
O2 C1 C2 C7 176.0(9) . . . . ?
Eu1 C1 C2 C7 -50(3) . . . . ?
O1 C1 C2 C3 172.3(10) . . . . ?
O2 C1 C2 C3 -4.3(15) . . . . ?
Eu1 C1 C2 C3 129(3) . . . . ?
C7 C2 C3 C4 3.2(18) . . . . ?
C1 C2 C3 C4 -176.5(11) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 -0.7(19) . . . . ?
C3 C4 C5 C8 176.9(12) . . . . ?
C4 C5 C6 C7 -0.1(17) . . . . ?
C8 C5 C6 C7 -177.7(11) . . . . ?
C3 C2 C7 C6 -4.0(16) . . . . ?
C1 C2 C7 C6 175.7(10) . . . . ?
C5 C6 C7 C2 2.5(18) . . . . ?
C4 C5 C8 C9 -4.0(19) . . . . ?
C6 C5 C8 C9 173.4(12) . . . . ?
C4 C5 C8 C13 177.0(12) . . . . ?
C6 C5 C8 C13 -5.5(18) . . . . ?
C13 C8 C9 C10 -2(2) . . . . ?
C5 C8 C9 C10 178.9(12) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C8 C9 C10 C21 179.9(13) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C21 C10 C11 C12 178.7(14) . . . . ?
C10 C11 C12 C13 5(2) . . . . ?
C10 C11 C12 C14 -178.1(15) . . . . ?
C11 C12 C13 C8 -5(2) . . . . ?
C14 C12 C13 C8 177.8(13) . . . . ?
C9 C8 C13 C12 4(2) . . . . ?
C5 C8 C13 C12 -177.3(13) . . . . ?
C13 C12 C14 C15 171.8(16) . . . . ?
C11 C12 C14 C15 -5(3) . . . . ?
C13 C12 C14 C19 -13(3) . . . . ?
C11 C12 C14 C19 169.5(17) . . . . ?
C19 C14 C15 C16 3(3) . . . . ?
C12 C14 C15 C16 178.3(16) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C15 C16 C17 C20 -177.6(15) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C20 C17 C18 C19 179.5(17) . . . . ?
C17 C18 C19 C14 -1(3) . . . . ?
C15 C14 C19 C18 -1(3) . . . . ?
C12 C14 C19 C18 -176.5(19) . . . . ?
Eu1 O5 C20 O6 -39(2) 10_665 . . . ?
Eu1 O5 C20 C17 136.1(10) 10_665 . . . ?
Eu1 O6 C20 O5 24(2) 22_656 . . . ?
Eu1 O6 C20 C17 -150.9(10) 22_656 . . . ?
C16 C17 C20 O5 7(2) . . . . ?
C18 C17 C20 O5 -171.7(15) . . . . ?
C16 C17 C20 O6 -177.3(15) . . . . ?
C18 C17 C20 O6 4(2) . . . . ?
C11 C10 C21 C26 -30(2) . . . . ?
C9 C10 C21 C26 152.4(15) . . . . ?
C11 C10 C21 C22 153.6(15) . . . . ?
C9 C10 C21 C22 -24(2) . . . . ?
C26 C21 C22 C23 -1(2) . . . . ?
C10 C21 C22 C23 175.8(14) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C22 C23 C24 C27 -179.3(12) . . . . ?
C23 C24 C25 C26 -1.0(19) . . . . ?
C27 C24 C25 C26 -179.0(12) . . . . ?
C22 C21 C26 C25 3(2) . . . . ?
C10 C21 C26 C25 -174.1(13) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
Eu1 O4 C27 O3 57.9(18) 7_645 . . . ?
Eu1 O4 C27 C24 -120.9(10) 7_645 . . . ?
Eu1 O3 C27 O4 64(2) 12_465 . . . ?
Eu1 O3 C27 C24 -117.0(12) 12_465 . . . ?
C25 C24 C27 O4 -11.4(18) . . . . ?
C23 C24 C27 O4 170.7(12) . . . . ?
C25 C24 C27 O3 169.8(12) . . . . ?
C23 C24 C27 O3 -8.1(18) . . . . ?

_refine_diff_density_max         1.811
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.128

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1063413'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H17 O7 Tb'
_chemical_formula_weight         612.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   22.482(5)
_cell_length_b                   28.996(6)
_cell_length_c                   29.067(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18949(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      1.9840
_cell_measurement_theta_max      27.8764

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             9600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    3.031
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            37125
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.687
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4326
_reflns_number_gt                4023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2400P)²+0.0255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4326
_refine_ls_number_parameters     316
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.3096
_refine_ls_wR_factor_gt          0.2983
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.05545(2) 1.04864(2) 0.52687(2) 0.05139(17) Uani 1 1 d . U . . .
O1 O 1.0679(3) 0.9937(3) 0.5854(3) 0.0772(19) Uani 1 1 d . U . . .
O2 O 0.9981(3) 0.9633(3) 0.5417(2) 0.0694(18) Uani 1 1 d . U . . .
O3 O 0.6551(3) 0.6816(3) 0.7161(3) 0.085(2) Uani 1 1 d D U . . .
O4 O 0.7031(3) 0.6214(2) 0.7508(3) 0.0707(17) Uani 1 1 d . U . . .
O5 O 1.1459(3) 0.7564(3) 0.9835(2) 0.0828(19) Uani 1 1 d . U . . .
O6 O 1.2090(4) 0.8069(3) 0.9490(3) 0.084(2) Uani 1 1 d . U . . .
O7 O 1.0610(3) 1.0968(3) 0.5962(3) 0.129(4) Uani 1 1 d . U . . .
H1W H 1.0812 1.0783 0.6123 0.194 Uiso 1 1 d R U . . .
H2W H 1.0787 1.1205 0.5870 0.194 Uiso 1 1 d R U . . .
C1 C 1.0284(5) 0.9637(4) 0.5778(3) 0.064(3) Uani 1 1 d . . . . .
C2 C 1.0151(4) 0.9294(3) 0.6148(3) 0.057(2) Uani 1 1 d . . . . .
C3 C 0.9697(5) 0.8954(4) 0.6112(3) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.9491 0.8924 0.5836 0.098 Uiso 1 1 calc R U . . .
C4 C 0.9567(5) 0.8690(4) 0.6448(3) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.9229 0.8508 0.6423 0.100 Uiso 1 1 calc R U . . .
C5 C 0.9904(4) 0.8659(3) 0.6852(3) 0.058(2) Uani 1 1 d . . . . .
C6 C 1.0373(5) 0.8967(4) 0.6884(3) 0.083(3) Uani 1 1 d . . . . .
H6 H 1.0610 0.8968 0.7146 0.100 Uiso 1 1 calc R U . . .
C7 C 1.0491(4) 0.9267(4) 0.6538(3) 0.061(2) Uani 1 1 d . . . . .
H7 H 1.0816 0.9464 0.6568 0.073 Uiso 1 1 calc R U . . .
C8 C 0.9741(4) 0.8341(4) 0.7249(3) 0.068(3) Uani 1 1 d . . . . .
C9 C 0.9240(5) 0.8080(4) 0.7232(3) 0.081(3) Uani 1 1 d . . . . .
H9 H 0.8996 0.8106 0.6975 0.097 Uiso 1 1 calc R U . . .
C10 C 0.9072(5) 0.7773(4) 0.7583(4) 0.078(3) Uani 1 1 d . . . . .
C11 C 0.9464(5) 0.7754(4) 0.7954(4) 0.095(4) Uani 1 1 d . . . . .
H11 H 0.9385 0.7543 0.8187 0.114 Uiso 1 1 calc R U . . .
C12 C 0.9958(6) 0.8024(4) 0.7994(5) 0.091(4) Uani 1 1 d . . . . .
C13 C 1.0092(4) 0.8321(3) 0.7643(3) 0.066(3) Uani 1 1 d . . . . .
H13 H 1.0422 0.8512 0.7668 0.080 Uiso 1 1 calc R U . . .
C14 C 1.0373(6) 0.7986(4) 0.8395(4) 0.086(2) Uani 1 1 d . U . . .
C15 C 1.0256(6) 0.7714(5) 0.8768(4) 0.097(2) Uani 1 1 d . U . . .
H15 H 0.9932 0.7515 0.8759 0.117 Uiso 1 1 calc R U . . .
C16 C 1.0600(6) 0.7728(5) 0.9154(5) 0.098(2) Uani 1 1 d . U . . .
H16 H 1.0445 0.7622 0.9431 0.118 Uiso 1 1 calc R U . . .
C17 C 1.1173(6) 0.7893(4) 0.9142(4) 0.0861(19) Uani 1 1 d . U . . .
C18 C 1.1336(6) 0.8104(4) 0.8743(5) 0.094(2) Uani 1 1 d . U . . .
H18 H 1.1718 0.8220 0.8707 0.113 Uiso 1 1 calc R U . . .
C19 C 1.0932(5) 0.8141(4) 0.8399(4) 0.091(2) Uani 1 1 d . U . . .
H19 H 1.1060 0.8292 0.8135 0.109 Uiso 1 1 calc R U . . .
C20 C 1.1589(5) 0.7836(5) 0.9529(4) 0.0836(19) Uani 1 1 d . U . . .
C21 C 0.8525(5) 0.7481(4) 0.7556(4) 0.080(3) Uani 1 1 d . . . . .
C22 C 0.8058(5) 0.7623(4) 0.7290(5) 0.089(4) Uani 1 1 d . . . . .
H22 H 0.8074 0.7910 0.7147 0.107 Uiso 1 1 calc R U . . .
C23 C 0.7559(5) 0.7344(4) 0.7230(4) 0.084(4) Uani 1 1 d . . . . .
H23 H 0.7240 0.7446 0.7054 0.101 Uiso 1 1 calc R U . . .
C24 C 0.7543(4) 0.6929(3) 0.7428(5) 0.070(3) Uani 1 1 d . . . . .
C25 C 0.7998(4) 0.6792(4) 0.7714(4) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.7967 0.6515 0.7874 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8492(6) 0.7059(4) 0.7766(4) 0.093(4) Uani 1 1 d . . . . .
H26 H 0.8807 0.6954 0.7944 0.112 Uiso 1 1 calc R U . . .
C27 C 0.7007(5) 0.6632(4) 0.7363(5) 0.074(2) Uani 1 1 d . U . . .


_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 2.267(7) 7_655 ?
Tb1 O6 2.292(8) 26_566 ?
Tb1 O5 2.309(7) 10_664 ?
Tb1 O3 2.320(8) 12_565 ?
Tb1 O1 2.346(7) . ?
Tb1 O2 2.355(6) 17_776 ?
Tb1 O7 2.455(7) . ?
Tb1 O2 2.822(7) . ?
Tb1 C1 2.937(10) . ?
O1 C1 1.263(13) . ?
O2 C1 1.250(11) . ?
O2 Tb1 2.355(6) 17_776 ?
O3 C27 1.297(13) . ?
O3 Tb1 2.321(8) 12_465 ?
O4 C27 1.282(13) . ?
O4 Tb1 2.267(7) 7_645 ?
O5 C20 1.224(14) . ?
O5 Tb1 2.309(7) 10_665 ?
O6 C20 1.320(15) . ?
O6 Tb1 2.292(8) 22_656 ?
O7 H1W 0.8442 . ?
O7 H2W 0.8378 . ?
C1 C2 1.496(12) . ?
C2 C7 1.369(12) . ?
C2 C3 1.423(15) . ?
C3 C4 1.274(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(12) . ?
C5 C8 1.522(13) . ?
C6 C7 1.355(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.357(14) . ?
C8 C13 1.390(12) . ?
C9 C10 1.405(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(14) . ?
C10 C21 1.494(14) . ?
C11 C12 1.364(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(14) . ?
C12 C14 1.499(17) . ?
C13 H13 0.9300 . ?
C14 C19 1.335(17) . ?
C14 C15 1.365(16) . ?
C15 C16 1.363(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(18) . ?
C17 C20 1.472(17) . ?
C18 C19 1.353(17) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.367(16) . ?
C21 C26 1.369(15) . ?
C22 C23 1.395(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.332(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(15) . ?
C24 C27 1.496(14) . ?
C25 C26 1.361(16) . ?
C25 H25 0.9300 . ?
C26 H26 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
O4 Tb1 O6 86.0(3) 7_655 26_566 ?
O4 Tb1 O5 119.3(3) 7_655 10_664 ?
O6 Tb1 O5 133.5(3) 26_566 10_664 ?
O4 Tb1 O3 83.3(3) 7_655 12_565 ?
O6 Tb1 O3 149.4(3) 26_566 12_565 ?
O5 Tb1 O3 76.2(3) 10_664 12_565 ?
O4 Tb1 O1 154.1(3) 7_655 . ?
O6 Tb1 O1 87.9(3) 26_566 . ?
O5 Tb1 O1 82.5(3) 10_664 . ?
O3 Tb1 O1 89.3(3) 12_565 . ?
O4 Tb1 O2 78.1(3) 7_655 17_776 ?
O6 Tb1 O2 77.9(3) 26_566 17_776 ?
O5 Tb1 O2 71.2(3) 10_664 17_776 ?
O3 Tb1 O2 127.2(3) 12_565 17_776 ?
O1 Tb1 O2 125.1(3) . 17_776 ?
O4 Tb1 O7 76.4(3) 7_655 . ?
O6 Tb1 O7 74.8(3) 26_566 . ?
O5 Tb1 O7 144.8(3) 10_664 . ?
O3 Tb1 O7 74.8(3) 12_565 . ?
O1 Tb1 O7 77.6(3) . . ?
O2 Tb1 O7 143.6(3) 17_776 . ?
O4 Tb1 O2 146.3(2) 7_655 . ?
O6 Tb1 O2 67.2(3) 26_566 . ?
O5 Tb1 O2 72.2(2) 10_664 . ?
O3 Tb1 O2 130.1(2) 12_565 . ?
O1 Tb1 O2 49.4(2) . . ?
O2 Tb1 O2 76.5(2) 17_776 . ?
O7 Tb1 O2 113.4(2) . . ?
O4 Tb1 C1 160.4(3) 7_655 . ?
O6 Tb1 C1 74.8(3) 26_566 . ?
O5 Tb1 C1 78.1(3) 10_664 . ?
O3 Tb1 C1 111.2(3) 12_565 . ?
O1 Tb1 C1 24.6(3) . . ?
O2 Tb1 C1 101.4(3) 17_776 . ?
O7 Tb1 C1 94.3(3) . . ?
O2 Tb1 C1 25.0(2) . . ?
C1 O1 Tb1 104.9(6) . . ?
C1 O2 Tb1 171.7(7) . 17_776 ?
C1 O2 Tb1 82.7(6) . . ?
Tb1 O2 Tb1 103.5(2) 17_776 . ?
C27 O3 Tb1 145.6(8) . 12_465 ?
C27 O4 Tb1 139.3(8) . 7_645 ?
C20 O5 Tb1 136.9(8) . 10_665 ?
C20 O6 Tb1 136.7(8) . 22_656 ?
Tb1 O7 H1W 96.9 . . ?
Tb1 O7 H2W 103.3 . . ?
H1W O7 H2W 116.2 . . ?
O2 C1 O1 122.3(8) . . ?
O2 C1 C2 119.3(10) . . ?
O1 C1 C2 118.2(8) . . ?
O2 C1 Tb1 72.4(5) . . ?
O1 C1 Tb1 50.5(5) . . ?
C2 C1 Tb1 164.0(7) . . ?
C7 C2 C3 115.1(8) . . ?
C7 C2 C1 121.5(9) . . ?
C3 C2 C1 123.3(8) . . ?
C4 C3 C2 121.5(9) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 124.0(10) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C6 C5 C4 115.1(8) . . ?
C6 C5 C8 121.6(8) . . ?
C4 C5 C8 123.1(8) . . ?
C7 C6 C5 121.0(9) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 122.7(9) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C9 C8 C13 118.5(9) . . ?
C9 C8 C5 120.6(8) . . ?
C13 C8 C5 120.8(8) . . ?
C8 C9 C10 123.3(9) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 114.6(9) . . ?
C11 C10 C21 122.5(9) . . ?
C9 C10 C21 122.9(9) . . ?
C12 C11 C10 123.9(11) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C13 118.5(11) . . ?
C11 C12 C14 122.1(10) . . ?
C13 C12 C14 119.4(10) . . ?
C12 C13 C8 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C19 C14 C15 111.7(11) . . ?
C19 C14 C12 124.6(11) . . ?
C15 C14 C12 122.7(11) . . ?
C16 C15 C14 121.8(12) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 121.4(13) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 115.5(12) . . ?
C18 C17 C20 122.1(13) . . ?
C16 C17 C20 122.4(11) . . ?
C19 C18 C17 119.0(13) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C14 C19 C18 127.6(12) . . ?
C14 C19 H19 116.2 . . ?
C18 C19 H19 116.2 . . ?
O5 C20 O6 126.6(11) . . ?
O5 C20 C17 118.5(11) . . ?
O6 C20 C17 114.7(11) . . ?
C22 C21 C26 118.5(10) . . ?
C22 C21 C10 119.4(10) . . ?
C26 C21 C10 122.0(10) . . ?
C21 C22 C23 121.0(11) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.4(11) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.1(10) . . ?
C23 C24 C27 119.2(10) . . ?
C25 C24 C27 120.6(10) . . ?
C26 C25 C24 120.5(11) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.3(11) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O4 C27 O3 124.9(9) . . ?
O4 C27 C24 118.0(9) . . ?
O3 C27 C24 117.2(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O2 C1 O1 -7.7(10) . . . . ?
Tb1 O2 C1 C2 168.1(9) . . . . ?
Tb1 O1 C1 O2 9.6(12) . . . . ?
Tb1 O1 C1 C2 -166.3(7) . . . . ?
O2 C1 C2 C7 176.4(9) . . . . ?
O1 C1 C2 C7 -7.6(15) . . . . ?
Tb1 C1 C2 C7 -49(3) . . . . ?
O2 C1 C2 C3 0.9(15) . . . . ?
O1 C1 C2 C3 176.9(10) . . . . ?
Tb1 C1 C2 C3 135(2) . . . . ?
C7 C2 C3 C4 9.6(17) . . . . ?
C1 C2 C3 C4 -174.7(11) . . . . ?
C2 C3 C4 C5 -10(2) . . . . ?
C3 C4 C5 C6 5.3(18) . . . . ?
C3 C4 C5 C8 -180.0(12) . . . . ?
C4 C5 C6 C7 -1.1(16) . . . . ?
C8 C5 C6 C7 -175.9(10) . . . . ?
C5 C6 C7 C2 1.8(17) . . . . ?
C3 C2 C7 C6 -5.6(15) . . . . ?
C1 C2 C7 C6 178.6(10) . . . . ?
C6 C5 C8 C9 172.4(11) . . . . ?
C4 C5 C8 C9 -2.0(17) . . . . ?
C6 C5 C8 C13 -5.8(16) . . . . ?
C4 C5 C8 C13 179.7(11) . . . . ?
C13 C8 C9 C10 -3.1(19) . . . . ?
C5 C8 C9 C10 178.6(11) . . . . ?
C8 C9 C10 C11 -0.5(19) . . . . ?
C8 C9 C10 C21 -178.9(12) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C21 C10 C11 C12 -178.1(13) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C10 C11 C12 C14 -179.0(13) . . . . ?
C11 C12 C13 C8 -1.2(19) . . . . ?
C14 C12 C13 C8 175.2(11) . . . . ?
C9 C8 C13 C12 4.0(17) . . . . ?
C5 C8 C13 C12 -177.7(11) . . . . ?
C11 C12 C14 C19 160.8(14) . . . . ?
C13 C12 C14 C19 -15(2) . . . . ?
C11 C12 C14 C15 -7(2) . . . . ?
C13 C12 C14 C15 176.8(13) . . . . ?
C19 C14 C15 C16 19(2) . . . . ?
C12 C14 C15 C16 -171.7(14) . . . . ?
C14 C15 C16 C17 -21(2) . . . . ?
C15 C16 C17 C18 9(2) . . . . ?
C15 C16 C17 C20 -168.8(14) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C20 C17 C18 C19 179.4(12) . . . . ?
C15 C14 C19 C18 -9(2) . . . . ?
C12 C14 C19 C18 -177.5(14) . . . . ?
C17 C18 C19 C14 -1(2) . . . . ?
Tb1 O5 C20 O6 -37(2) 10_665 . . . ?
Tb1 O5 C20 C17 138.2(10) 10_665 . . . ?
Tb1 O6 C20 O5 25(2) 22_656 . . . ?
Tb1 O6 C20 C17 -150.5(9) 22_656 . . . ?
C18 C17 C20 O5 -164.9(13) . . . . ?
C16 C17 C20 O5 13(2) . . . . ?
C18 C17 C20 O6 10.9(19) . . . . ?
C16 C17 C20 O6 -170.9(13) . . . . ?
C11 C10 C21 C22 156.1(14) . . . . ?
C9 C10 C21 C22 -25.6(19) . . . . ?
C11 C10 C21 C26 -28(2) . . . . ?
C9 C10 C21 C26 149.8(13) . . . . ?
C26 C21 C22 C23 0(2) . . . . ?
C10 C21 C22 C23 175.2(12) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 4.5(19) . . . . ?
C22 C23 C24 C27 179.9(12) . . . . ?
C23 C24 C25 C26 -6.0(19) . . . . ?
C27 C24 C25 C26 178.6(12) . . . . ?
C24 C25 C26 C21 4(2) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
C10 C21 C26 C25 -176.6(12) . . . . ?
Tb1 O4 C27 O3 59.0(17) 7_645 . . . ?
Tb1 O4 C27 C24 -120.8(11) 7_645 . . . ?
Tb1 O3 C27 O4 61(2) 12_465 . . . ?
Tb1 O3 C27 C24 -119.6(12) 12_465 . . . ?
C23 C24 C27 O4 171.7(12) . . . . ?
C25 C24 C27 O4 -12.9(18) . . . . ?
C23 C24 C27 O3 -8.1(18) . . . . ?
C25 C24 C27 O3 167.3(12) . . . . ?

_refine_diff_density_max         2.272
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.159

