# 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. 
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data_1-d
_database_code_depnum_ccdc_archive 'CCDC 1410772'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2015-11-23 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            'C18 H14 N O8 Tb'
_chemical_formula_weight         531.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   13.7685(19)
_cell_length_b                   13.7685(19)
_cell_length_c                   22.892(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3758.3(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35257
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.857
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_process_details   ?
_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  SCX-MINI
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40157
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.090
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5728
_reflns_number_gt                4888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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. The structure was restricted by the orders of ISOR.
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure'
_computing_structure_solution    DirectMethod
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Brucker SHELXTL'
_computing_publication_material  'Brucker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+6.5002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5728
_refine_ls_number_parameters     226
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.092
_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_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 0.66567(4) 0.97093(3) 0.74371(2) 0.01257(9) Uani 1 1 d . U . . .
O1 O 0.5802(6) 0.8144(4) 0.6749(2) 0.0247(13) Uani 1 1 d . U . . .
O2 O 0.5092(6) 0.9237(6) 0.6768(3) 0.0460(19) Uani 1 1 d . U . . .
O5 O 0.1211(6) 0.7229(6) 0.3262(3) 0.056(2) Uani 1 1 d . U . . .
O6 O 0.0299(5) 0.8149(6) 0.3345(3) 0.0293(16) Uani 1 1 d . U . . .
O8 O 0.2687(5) 1.1218(4) 0.5528(2) 0.0233(14) Uani 1 1 d . U . . .
O3 O 0.3972(4) 0.4785(4) 0.5482(2) 0.0213(15) Uani 1 1 d . U . . .
O4 O 0.3232(5) 0.4893(5) 0.4632(3) 0.0232(15) Uani 1 1 d . U . . .
O7 O 0.2768(6) 1.1780(5) 0.4615(2) 0.0284(14) Uani 1 1 d . U . . .
C11 C 0.1710(8) 0.8466(7) 0.4064(4) 0.025(2) Uani 1 1 d . U . . .
C12 C 0.1009(8) 0.7933(8) 0.3520(4) 0.032(3) Uani 1 1 d . U . . .
C1 C 0.5161(8) 0.8457(7) 0.6536(4) 0.020(2) Uani 1 1 d . U . . .
C10 C 0.2182(7) 0.7947(9) 0.4369(4) 0.031(2) Uani 1 1 d . U . . .
H10 H 0.2082 0.7265 0.4234 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2811(8) 0.8414(7) 0.4877(4) 0.024(2) Uani 1 1 d . U . . .
C13 C 0.1831(8) 0.9497(7) 0.4264(4) 0.027(2) Uani 1 1 d . U . . .
H13 H 0.1516 0.9855 0.4059 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2432(7) 0.9956(7) 0.4775(4) 0.0202(19) Uani 1 1 d . U . . .
C2 C 0.4482(8) 0.7853(8) 0.6009(4) 0.027(2) Uani 1 1 d . U . . .
C8 C 0.3964(7) 0.8352(8) 0.5703(4) 0.027(2) Uani 1 1 d . U . . .
H8 H 0.4038 0.9022 0.5839 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4351(8) 0.6860(7) 0.5822(4) 0.022(2) Uani 1 1 d . U . . .
H3 H 0.4679 0.6518 0.6030 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3629(8) 0.5256(7) 0.5129(4) 0.021(2) Uani 1 1 d . U . . .
C4 C 0.3740(7) 0.6355(7) 0.5330(4) 0.0196(19) Uani 1 1 d . U . . .
C6 C 0.3243(7) 0.6849(7) 0.5020(4) 0.021(2) Uani 1 1 d . U . . .
H6 H 0.2834 0.6502 0.4685 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3345(8) 0.7869(8) 0.5203(4) 0.028(2) Uani 1 1 d . U . . .
C16 C 0.2869(9) 0.9397(8) 0.5080(4) 0.027(2) Uani 1 1 d . U . . .
H16 H 0.3219 0.9689 0.5436 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2637(7) 1.1068(7) 0.4992(4) 0.0177(19) 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 O3 2.296(5) 5_666 ?
Tb1 O7 2.305(6) 2_775 ?
Tb1 O4 2.356(6) 2_665 ?
Tb1 O8 2.372(5) 5_656 ?
Tb1 O5 2.414(6) 4_566 ?
Tb1 O1 2.445(5) . ?
Tb1 O2 2.452(6) . ?
Tb1 O6 2.533(6) 4_566 ?
Tb1 C1 2.814(8) . ?
Tb1 C12 2.820(10) 4_566 ?
O1 C1 1.258(10) . ?
O2 C1 1.244(10) . ?
O5 C12 1.279(12) . ?
O5 Tb1 2.414(6) 4_456 ?
O6 C12 1.223(11) . ?
O6 Tb1 2.533(6) 4_456 ?
O8 C15 1.240(10) . ?
O8 Tb1 2.372(5) 5_666 ?
O3 C5 1.267(10) . ?
O3 Tb1 2.296(5) 5_656 ?
O4 C5 1.252(10) . ?
O4 Tb1 2.356(6) 3_564 ?
O7 C15 1.249(9) . ?
O7 Tb1 2.305(6) 3_574 ?
C11 C10 1.374(13) . ?
C11 C13 1.420(12) . ?
C11 C12 1.519(12) . ?
C12 Tb1 2.820(9) 4_456 ?
C1 C2 1.498(12) . ?
C10 C9 1.400(11) . ?
C10 H10 0.9300 . ?
C9 C16 1.394(12) . ?
C9 C7 1.488(10) . ?
C13 C14 1.390(11) . ?
C13 H13 0.9300 . ?
C14 C16 1.380(12) . ?
C14 C15 1.496(11) . ?
C2 C3 1.357(12) . ?
C2 C8 1.399(13) . ?
C8 C7 1.383(11) . ?
C8 H8 0.9300 . ?
C3 C4 1.369(11) . ?
C3 H3 0.9300 . ?
C5 C4 1.514(12) . ?
C4 C6 1.379(11) . ?
C6 C7 1.403(12) . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O7 78.6(2) 5_666 2_775 ?
O3 Tb1 O4 80.1(2) 5_666 2_665 ?
O7 Tb1 O4 118.47(19) 2_775 2_665 ?
O3 Tb1 O8 134.77(19) 5_666 5_656 ?
O7 Tb1 O8 79.2(2) 2_775 5_656 ?
O4 Tb1 O8 76.8(2) 2_665 5_656 ?
O3 Tb1 O5 77.1(2) 5_666 4_566 ?
O7 Tb1 O5 84.4(3) 2_775 4_566 ?
O4 Tb1 O5 143.4(2) 2_665 4_566 ?
O8 Tb1 O5 138.5(2) 5_656 4_566 ?
O3 Tb1 O1 132.5(2) 5_666 . ?
O7 Tb1 O1 148.7(2) 2_775 . ?
O4 Tb1 O1 77.4(2) 2_665 . ?
O8 Tb1 O1 78.8(2) 5_656 . ?
O5 Tb1 O1 97.7(2) 4_566 . ?
O3 Tb1 O2 82.0(2) 5_666 . ?
O7 Tb1 O2 151.8(3) 2_775 . ?
O4 Tb1 O2 77.6(2) 2_665 . ?
O8 Tb1 O2 128.7(2) 5_656 . ?
O5 Tb1 O2 71.3(2) 4_566 . ?
O1 Tb1 O2 52.5(2) . . ?
O3 Tb1 O6 126.4(2) 5_666 4_566 ?
O7 Tb1 O6 79.4(2) 2_775 4_566 ?
O4 Tb1 O6 152.2(2) 2_665 4_566 ?
O8 Tb1 O6 86.9(2) 5_656 4_566 ?
O5 Tb1 O6 52.5(2) 4_566 4_566 ?
O1 Tb1 O6 77.5(2) . 4_566 ?
O2 Tb1 O6 96.2(2) . 4_566 ?
O3 Tb1 C1 107.8(2) 5_666 . ?
O7 Tb1 C1 163.3(2) 2_775 . ?
O4 Tb1 C1 78.1(2) 2_665 . ?
O8 Tb1 C1 104.7(2) 5_656 . ?
O5 Tb1 C1 82.2(3) 4_566 . ?
O1 Tb1 C1 26.5(2) . . ?
O2 Tb1 C1 26.2(2) . . ?
O6 Tb1 C1 84.6(3) 4_566 . ?
O3 Tb1 C12 102.9(2) 5_666 4_566 ?
O7 Tb1 C12 82.1(3) 2_775 4_566 ?
O4 Tb1 C12 159.2(3) 2_665 4_566 ?
O8 Tb1 C12 112.4(2) 5_656 4_566 ?
O5 Tb1 C12 26.9(3) 4_566 4_566 ?
O1 Tb1 C12 86.0(2) . 4_566 ?
O2 Tb1 C12 82.4(3) . 4_566 ?
O6 Tb1 C12 25.7(2) 4_566 4_566 ?
C1 Tb1 C12 81.5(2) . 4_566 ?
C1 O1 Tb1 93.4(5) . . ?
C1 O2 Tb1 93.4(5) . . ?
C12 O5 Tb1 94.5(6) . 4_456 ?
C12 O6 Tb1 90.4(6) . 4_456 ?
C15 O8 Tb1 119.3(5) . 5_666 ?
C5 O3 Tb1 138.8(5) . 5_656 ?
C5 O4 Tb1 130.9(6) . 3_564 ?
C15 O7 Tb1 166.9(6) . 3_574 ?
C10 C11 C13 120.4(8) . . ?
C10 C11 C12 121.1(8) . . ?
C13 C11 C12 118.4(8) . . ?
O6 C12 O5 122.3(9) . . ?
O6 C12 C11 122.9(9) . . ?
O5 C12 C11 114.7(8) . . ?
O6 C12 Tb1 63.9(5) . 4_456 ?
O5 C12 Tb1 58.6(5) . 4_456 ?
C11 C12 Tb1 171.6(7) . 4_456 ?
O2 C1 O1 120.0(8) . . ?
O2 C1 C2 121.8(8) . . ?
O1 C1 C2 118.2(8) . . ?
O2 C1 Tb1 60.4(4) . . ?
O1 C1 Tb1 60.1(4) . . ?
C2 C1 Tb1 173.3(7) . . ?
C11 C10 C9 121.9(10) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C16 C9 C10 116.4(8) . . ?
C16 C9 C7 121.3(7) . . ?
C10 C9 C7 122.2(7) . . ?
C14 C13 C11 118.2(8) . . ?
C14 C13 H13 120.9 . . ?
C11 C13 H13 120.9 . . ?
C16 C14 C13 119.8(8) . . ?
C16 C14 C15 119.5(8) . . ?
C13 C14 C15 120.7(8) . . ?
C3 C2 C8 119.5(8) . . ?
C3 C2 C1 123.0(8) . . ?
C8 C2 C1 117.4(8) . . ?
C7 C8 C2 121.4(9) . . ?
C7 C8 H8 119.3 . . ?
C2 C8 H8 119.3 . . ?
C2 C3 C4 120.7(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O4 C5 O3 125.1(8) . . ?
O4 C5 C4 118.8(8) . . ?
O3 C5 C4 116.1(7) . . ?
C3 C4 C6 120.2(8) . . ?
C3 C4 C5 119.2(8) . . ?
C6 C4 C5 120.7(7) . . ?
C4 C6 C7 121.0(8) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 117.2(9) . . ?
C8 C7 C9 120.9(8) . . ?
C6 C7 C9 121.8(7) . . ?
C14 C16 C9 123.0(8) . . ?
C14 C16 H16 118.5 . . ?
C9 C16 H16 118.5 . . ?
O8 C15 O7 125.3(7) . . ?
O8 C15 C14 117.7(7) . . ?
O7 C15 C14 117.0(7) . . ?

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 O6 C12 O5 4.8(11) 4_456 . . . ?
Tb1 O6 C12 C11 -174.4(9) 4_456 . . . ?
Tb1 O5 C12 O6 -5.1(11) 4_456 . . . ?
Tb1 O5 C12 C11 174.2(7) 4_456 . . . ?
C10 C11 C12 O6 156.0(10) . . . . ?
C13 C11 C12 O6 -21.5(15) . . . . ?
C10 C11 C12 O5 -23.3(14) . . . . ?
C13 C11 C12 O5 159.2(9) . . . . ?
Tb1 O2 C1 O1 8.5(9) . . . . ?
Tb1 O2 C1 C2 -172.6(8) . . . . ?
Tb1 O1 C1 O2 -8.5(9) . . . . ?
Tb1 O1 C1 C2 172.5(7) . . . . ?
C13 C11 C10 C9 -1.2(15) . . . . ?
C12 C11 C10 C9 -178.7(9) . . . . ?
C11 C10 C9 C16 4.2(14) . . . . ?
C11 C10 C9 C7 -178.7(9) . . . . ?
C10 C11 C13 C14 -0.3(14) . . . . ?
C12 C11 C13 C14 177.3(8) . . . . ?
C11 C13 C14 C16 -1.5(14) . . . . ?
C11 C13 C14 C15 176.9(8) . . . . ?
O2 C1 C2 C3 -165.3(10) . . . . ?
O1 C1 C2 C3 13.6(14) . . . . ?
O2 C1 C2 C8 14.5(14) . . . . ?
O1 C1 C2 C8 -166.5(8) . . . . ?
C3 C2 C8 C7 -1.8(15) . . . . ?
C1 C2 C8 C7 178.3(9) . . . . ?
C8 C2 C3 C4 1.6(15) . . . . ?
C1 C2 C3 C4 -178.5(9) . . . . ?
Tb1 O4 C5 O3 -4.9(14) 3_564 . . . ?
Tb1 O4 C5 C4 173.7(6) 3_564 . . . ?
Tb1 O3 C5 O4 -51.6(13) 5_656 . . . ?
Tb1 O3 C5 C4 129.7(7) 5_656 . . . ?
C2 C3 C4 C6 -0.5(15) . . . . ?
C2 C3 C4 C5 179.0(9) . . . . ?
O4 C5 C4 C3 -168.4(9) . . . . ?
O3 C5 C4 C3 10.3(13) . . . . ?
O4 C5 C4 C6 11.1(13) . . . . ?
O3 C5 C4 C6 -170.2(8) . . . . ?
C3 C4 C6 C7 -0.4(14) . . . . ?
C5 C4 C6 C7 -179.9(9) . . . . ?
C2 C8 C7 C6 0.9(14) . . . . ?
C2 C8 C7 C9 -179.2(9) . . . . ?
C4 C6 C7 C8 0.2(14) . . . . ?
C4 C6 C7 C9 -179.7(9) . . . . ?
C16 C9 C7 C8 -3.2(14) . . . . ?
C10 C9 C7 C8 179.8(9) . . . . ?
C16 C9 C7 C6 176.7(10) . . . . ?
C10 C9 C7 C6 -0.3(14) . . . . ?
C13 C14 C16 C9 4.9(16) . . . . ?
C15 C14 C16 C9 -173.6(9) . . . . ?
C10 C9 C16 C14 -6.1(15) . . . . ?
C7 C9 C16 C14 176.8(9) . . . . ?
Tb1 O8 C15 O7 -9.7(12) 5_666 . . . ?
Tb1 O8 C15 C14 168.6(6) 5_666 . . . ?
Tb1 O7 C15 O8 -2(4) 3_574 . . . ?
Tb1 O7 C15 C14 180(2) 3_574 . . . ?
C16 C14 C15 O8 -34.0(13) . . . . ?
C13 C14 C15 O8 147.6(9) . . . . ?
C16 C14 C15 O7 144.4(9) . . . . ?
C13 C14 C15 O7 -34.0(13) . . . . ?

_refine_diff_density_max         1.179
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.112



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.026 0.026 -0.004 1975 496 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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-l
_database_code_depnum_ccdc_archive 'CCDC 1432103'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-23 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            'C18 H14 N O8 Tb'
_chemical_formula_weight         531.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'

_cell_length_a                   13.797(2)
_cell_length_b                   13.797(2)
_cell_length_c                   22.938(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3781.4(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35221
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.839
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_process_details   ?
_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  SCX-MINI
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40021
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5763
_reflns_number_gt                4930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. The structure was restricted by the orders of ISOR.
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    DirectMethod
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Brucker SHELXTL'
_computing_publication_material  'Brucker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+4.9813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5763
_refine_ls_number_parameters     226
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.003

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 0.69477(3) 0.66564(3) 0.58961(2) 0.01211(8) Uani 1 1 d . U . . .
O1 O 0.6017(5) 0.7220(6) 0.6602(3) 0.059(2) Uani 1 1 d . U . . .
O2 O 0.7848(5) 0.8146(5) 0.6678(2) 0.0275(14) Uani 1 1 d . U . . .
O6 O 0.2340(5) 0.8149(4) 1.0083(2) 0.0266(12) Uani 1 1 d . U . . .
O5 O 0.4139(6) 0.9228(6) 1.0101(3) 0.0476(18) Uani 1 1 d . U . . .
O3 O 0.9010(5) 1.1777(4) 0.7947(2) 0.0264(13) Uani 1 1 d . U . . .
O7 O 0.5215(4) 0.6029(4) 0.5483(2) 0.0212(14) Uani 1 1 d . U . . .
O8 O 0.6767(5) 0.5104(4) 0.5366(2) 0.0214(13) Uani 1 1 d . U . . .
O4 O 0.8538(4) 1.1226(4) 0.8866(2) 0.0223(13) Uani 1 1 d . U . . .
C1 C 0.6918(7) 0.7934(7) 0.6858(4) 0.028(2) Uani 1 1 d . U . . .
C12 C 0.3291(7) 0.8460(7) 0.9874(3) 0.0219(19) Uani 1 1 d . U . . .
C2 C 0.6758(7) 0.8468(7) 0.7398(3) 0.0251(19) Uani 1 1 d . U . . .
C8 C 0.5757(8) 0.7940(8) 0.7702(3) 0.0325(19) Uani 1 1 d . U . . .
H8 H 0.5174 0.7263 0.7566 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5612(6) 0.8414(6) 0.8212(3) 0.025(2) Uani 1 1 d . U . . .
C6 C 0.6530(7) 0.9397(7) 0.8410(3) 0.0241(19) Uani 1 1 d . U . . .
H6 H 0.6466 0.9694 0.8762 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7661(7) 0.9511(7) 0.7605(3) 0.029(2) Uani 1 1 d . U . . .
H3 H 0.8328 0.9879 0.7398 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2501(7) 0.6862(6) 0.9160(3) 0.0218(18) Uani 1 1 d . U . . .
H13 H 0.1830 0.6528 0.9366 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3387(8) 0.7854(7) 0.9349(4) 0.030(2) Uani 1 1 d . U . . .
C10 C 0.4382(7) 0.8347(7) 0.9041(3) 0.0268(18) Uani 1 1 d . U . . .
H10 H 0.4976 0.9020 0.9175 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4521(7) 0.7865(7) 0.8537(4) 0.028(2) Uani 1 1 d . U . . .
C4 C 0.7531(7) 0.9958(6) 0.8111(3) 0.0214(18) Uani 1 1 d . U . . .
C5 C 0.8426(6) 1.1067(6) 0.8320(4) 0.0206(18) Uani 1 1 d . U . . .
C14 C 0.2613(6) 0.6359(6) 0.8661(3) 0.0182(17) Uani 1 1 d . U . . .
C15 C 0.3608(6) 0.6850(6) 0.8349(3) 0.023(2) Uani 1 1 d . U . . .
H15 H 0.3671 0.6505 0.8014 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6369(7) 0.4752(6) 0.4874(3) 0.0185(18) 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 O7 2.301(4) . ?
Tb1 O3 2.311(5) 6_676 ?
Tb1 O4 2.362(5) 2_764 ?
Tb1 O8 2.365(5) . ?
Tb1 O1 2.424(5) . ?
Tb1 O6 2.443(5) 5_656 ?
Tb1 O5 2.457(5) 5_656 ?
Tb1 O2 2.537(6) . ?
Tb1 C12 2.807(8) 5_656 ?
Tb1 C1 2.838(8) . ?
O1 C1 1.279(10) . ?
O2 C1 1.236(10) . ?
O6 C12 1.254(9) . ?
O6 Tb1 2.443(5) 5_666 ?
O5 C12 1.235(10) . ?
O5 Tb1 2.457(5) 5_666 ?
O3 C5 1.247(8) . ?
O3 Tb1 2.311(5) 6_676 ?
O7 C16 1.264(9) 4_556 ?
O8 C16 1.245(9) . ?
O4 C5 1.268(9) . ?
O4 Tb1 2.362(5) 3_675 ?
C1 C2 1.512(10) . ?
C12 C11 1.508(11) . ?
C12 Tb1 2.807(8) 5_666 ?
C2 C8 1.385(12) . ?
C2 C3 1.433(11) . ?
C8 C7 1.402(9) . ?
C8 H8 0.9300 . ?
C7 C6 1.390(10) . ?
C7 C9 1.502(9) . ?
C6 C4 1.381(10) . ?
C6 H6 0.9300 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9300 . ?
C13 C11 1.372(11) . ?
C13 C14 1.387(10) . ?
C13 H13 0.9300 . ?
C11 C10 1.382(11) . ?
C10 C9 1.395(10) . ?
C10 H10 0.9300 . ?
C9 C15 1.403(11) . ?
C4 C5 1.485(10) . ?
C14 C15 1.387(10) . ?
C14 C16 1.530(10) 6_566 ?
C15 H15 0.9300 . ?
C16 O7 1.264(9) 4_556 ?
C16 C14 1.530(10) 6_666 ?

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
O7 Tb1 O3 78.62(19) . 6_676 ?
O7 Tb1 O4 135.02(17) . 2_764 ?
O3 Tb1 O4 79.3(2) 6_676 2_764 ?
O7 Tb1 O8 80.11(19) . . ?
O3 Tb1 O8 118.61(17) 6_676 . ?
O4 Tb1 O8 76.97(19) 2_764 . ?
O7 Tb1 O1 77.2(2) . . ?
O3 Tb1 O1 84.7(2) 6_676 . ?
O4 Tb1 O1 138.36(19) 2_764 . ?
O8 Tb1 O1 143.2(2) . . ?
O7 Tb1 O6 132.6(2) . 5_656 ?
O3 Tb1 O6 148.5(2) 6_676 5_656 ?
O4 Tb1 O6 78.67(18) 2_764 5_656 ?
O8 Tb1 O6 77.50(18) . 5_656 ?
O1 Tb1 O6 97.3(2) . 5_656 ?
O7 Tb1 O5 82.2(2) . 5_656 ?
O3 Tb1 O5 151.9(2) 6_676 5_656 ?
O4 Tb1 O5 128.4(2) 2_764 5_656 ?
O8 Tb1 O5 77.5(2) . 5_656 ?
O1 Tb1 O5 71.1(2) . 5_656 ?
O6 Tb1 O5 52.4(2) 5_656 5_656 ?
O7 Tb1 O2 126.33(18) . . ?
O3 Tb1 O2 79.31(18) 6_676 . ?
O4 Tb1 O2 86.71(17) 2_764 . ?
O8 Tb1 O2 152.18(19) . . ?
O1 Tb1 O2 52.46(19) . . ?
O6 Tb1 O2 77.29(19) 5_656 . ?
O5 Tb1 O2 96.1(2) 5_656 . ?
O7 Tb1 C12 107.9(2) . 5_656 ?
O3 Tb1 C12 163.2(2) 6_676 5_656 ?
O4 Tb1 C12 104.5(2) 2_764 5_656 ?
O8 Tb1 C12 78.1(2) . 5_656 ?
O1 Tb1 C12 81.8(3) . 5_656 ?
O6 Tb1 C12 26.5(2) 5_656 5_656 ?
O5 Tb1 C12 26.1(2) 5_656 5_656 ?
O2 Tb1 C12 84.5(2) . 5_656 ?
O7 Tb1 C1 102.7(2) . . ?
O3 Tb1 C1 82.0(2) 6_676 . ?
O4 Tb1 C1 112.3(2) 2_764 . ?
O8 Tb1 C1 159.2(2) . . ?
O1 Tb1 C1 26.7(2) . . ?
O6 Tb1 C1 86.0(2) 5_656 . ?
O5 Tb1 C1 82.4(2) 5_656 . ?
O2 Tb1 C1 25.8(2) . . ?
C12 Tb1 C1 81.4(2) 5_656 . ?
C1 O1 Tb1 95.0(5) . . ?
C1 O2 Tb1 90.8(5) . . ?
C12 O6 Tb1 93.2(5) . 5_666 ?
C12 O5 Tb1 93.0(5) . 5_666 ?
C5 O3 Tb1 166.9(5) . 6_676 ?
C16 O7 Tb1 138.6(5) 4_556 . ?
C16 O8 Tb1 130.3(5) . . ?
C5 O4 Tb1 119.5(4) . 3_675 ?
O2 C1 O1 121.5(8) . . ?
O2 C1 C2 123.0(8) . . ?
O1 C1 C2 115.4(7) . . ?
O2 C1 Tb1 63.3(5) . . ?
O1 C1 Tb1 58.3(4) . . ?
C2 C1 Tb1 172.0(6) . . ?
O5 C12 O6 120.7(7) . . ?
O5 C12 C11 120.3(7) . . ?
O6 C12 C11 118.9(7) . . ?
O5 C12 Tb1 60.9(4) . 5_666 ?
O6 C12 Tb1 60.3(4) . 5_666 ?
C11 C12 Tb1 174.1(6) . 5_666 ?
C8 C2 C3 119.9(7) . . ?
C8 C2 C1 120.4(7) . . ?
C3 C2 C1 119.7(7) . . ?
C2 C8 C7 120.8(9) . . ?
C2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C6 C7 C8 117.0(8) . . ?
C6 C7 C9 121.7(6) . . ?
C8 C7 C9 121.3(7) . . ?
C4 C6 C7 123.6(7) . . ?
C4 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C11 C13 C14 119.5(8) . . ?
C11 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C11 C10 120.0(8) . . ?
C13 C11 C12 121.5(8) . . ?
C10 C11 C12 118.4(8) . . ?
C11 C10 C9 121.9(8) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C9 C15 117.5(8) . . ?
C10 C9 C7 120.9(7) . . ?
C15 C9 C7 121.6(7) . . ?
C3 C4 C6 119.2(7) . . ?
C3 C4 C5 120.7(7) . . ?
C6 C4 C5 120.0(7) . . ?
O3 C5 O4 124.6(7) . . ?
O3 C5 C4 117.7(7) . . ?
O4 C5 C4 117.7(7) . . ?
C13 C14 C15 120.8(7) . . ?
C13 C14 C16 118.7(7) . 6_566 ?
C15 C14 C16 120.5(7) . 6_566 ?
C14 C15 C9 120.3(7) . . ?
C14 C15 H15 119.9 . . ?
C9 C15 H15 119.9 . . ?
O8 C16 O7 126.4(7) . 4_556 ?
O8 C16 C14 118.0(7) . 6_666 ?
O7 C16 C14 115.7(6) 4_556 6_666 ?

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 -3.9(10) . . . . ?
Tb1 O2 C1 C2 174.5(8) . . . . ?
Tb1 O1 C1 O2 4.1(10) . . . . ?
Tb1 O1 C1 C2 -174.4(6) . . . . ?
Tb1 O5 C12 O6 -8.5(9) 5_666 . . . ?
Tb1 O5 C12 C11 173.4(7) 5_666 . . . ?
Tb1 O6 C12 O5 8.6(9) 5_666 . . . ?
Tb1 O6 C12 C11 -173.3(7) 5_666 . . . ?
O2 C1 C2 C8 -156.1(9) . . . . ?
O1 C1 C2 C8 22.4(12) . . . . ?
O2 C1 C2 C3 22.1(13) . . . . ?
O1 C1 C2 C3 -159.4(9) . . . . ?
C3 C2 C8 C7 0.1(13) . . . . ?
C1 C2 C8 C7 178.2(8) . . . . ?
C2 C8 C7 C6 -3.1(13) . . . . ?
C2 C8 C7 C9 178.3(8) . . . . ?
C8 C7 C6 C4 4.6(14) . . . . ?
C9 C7 C6 C4 -176.8(8) . . . . ?
C8 C2 C3 C4 1.7(13) . . . . ?
C1 C2 C3 C4 -176.5(8) . . . . ?
C14 C13 C11 C10 0.1(13) . . . . ?
C14 C13 C11 C12 177.2(8) . . . . ?
O5 C12 C11 C13 166.4(9) . . . . ?
O6 C12 C11 C13 -11.8(13) . . . . ?
O5 C12 C11 C10 -16.4(13) . . . . ?
O6 C12 C11 C10 165.4(8) . . . . ?
C13 C11 C10 C9 0.1(14) . . . . ?
C12 C11 C10 C9 -177.2(8) . . . . ?
C11 C10 C9 C15 -0.1(13) . . . . ?
C11 C10 C9 C7 -179.6(8) . . . . ?
C6 C7 C9 C10 1.9(13) . . . . ?
C8 C7 C9 C10 -179.5(8) . . . . ?
C6 C7 C9 C15 -177.5(9) . . . . ?
C8 C7 C9 C15 1.0(13) . . . . ?
C2 C3 C4 C6 -0.3(13) . . . . ?
C2 C3 C4 C5 -176.6(8) . . . . ?
C7 C6 C4 C3 -3.0(14) . . . . ?
C7 C6 C4 C5 173.4(8) . . . . ?
Tb1 O3 C5 O4 0(3) 6_676 . . . ?
Tb1 O3 C5 C4 180(2) 6_676 . . . ?
Tb1 O4 C5 O3 10.6(11) 3_675 . . . ?
Tb1 O4 C5 C4 -169.0(5) 3_675 . . . ?
C3 C4 C5 O3 32.2(12) . . . . ?
C6 C4 C5 O3 -144.2(9) . . . . ?
C3 C4 C5 O4 -148.2(8) . . . . ?
C6 C4 C5 O4 35.5(12) . . . . ?
C11 C13 C14 C15 -0.2(13) . . . . ?
C11 C13 C14 C16 179.6(8) . . . 6_566 ?
C13 C14 C15 C9 0.2(13) . . . . ?
C16 C14 C15 C9 -179.6(8) 6_566 . . . ?
C10 C9 C15 C14 0.0(13) . . . . ?
C7 C9 C15 C14 179.5(8) . . . . ?
Tb1 O8 C16 O7 5.4(12) . . . 4_556 ?
Tb1 O8 C16 C14 -173.5(5) . . . 6_666 ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.106


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1834 390 ' '
2 0.124 0.606 0.058 14 10 ' '
3 0.393 0.517 0.724 14 9 ' '
4 0.482 0.876 0.391 13 10 ' '
5 0.517 0.394 0.276 14 11 ' '
6 0.606 0.124 0.942 14 11 ' '
7 0.876 0.482 0.609 13 10 ' '
_platon_squeeze_details          
;
;

