# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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-Yb
_database_code_depnum_ccdc_archive 'CCDC 1885763'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H54 N3 O11 P2 Yb'
_chemical_formula_weight         795.68

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   13.8721(8)
_cell_length_b                   13.8721(8)
_cell_length_c                   15.0022(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2500.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4387
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             814
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   0.537
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_T_max  0.6282
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19615
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             966
_reflns_number_gt                818
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1507P)²+4.7662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         966
_refine_ls_number_parameters     45
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.2339
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.185
_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_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
Yb1 Yb 0.666667 0.333333 0.250000 0.0710(6) Uani 1 12 d S TU P . .
P1 P 0.666667 0.333333 0.0063(6) 0.0831(14) Uani 1 6 d S TU P . .
O1 O 0.666667 0.333333 0.1121(12) 0.071(3) Uani 1 6 d S TU P . .
O2 O 0.5006(10) 0.3443(10) 0.250000 0.126(4) Uani 1 2 d S TU P . .
O3 O 0.4982(7) 0.5018(7) 0.250000 0.143(7) Uani 1 4 d S T P . .
N1 N 0.5485(6) 0.4515(6) 0.250000 0.110(4) Uani 1 4 d S TU P . .
C1 C 0.7403(6) 0.2597(6) -0.0406(13) 0.139(6) Uani 1 2 d DS TU P . .
C2 C 0.7495(10) 0.2505(10) -0.1419(13) 0.169(7) Uani 1 2 d DS TU P . .
H2A H 0.788342 0.211658 -0.155726 0.253 Uiso 1 2 d R U P . .
H2B H 0.676032 0.215040 -0.166446 0.253 Uiso 1 1 d R U . . .
C3 C 0.8505(11) 0.3065(15) 0.0089(14) 0.176(6) Uani 1 1 d D U . . .
H3A H 0.839700 0.317838 0.070421 0.264 Uiso 1 1 calc R U . . .
H3B H 0.903788 0.376209 -0.017288 0.264 Uiso 1 1 calc R U . . .
H3C H 0.877442 0.254983 0.004883 0.264 Uiso 1 1 calc R 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
Yb1 O1 2.069(18) 16_556 ?
Yb1 O1 2.069(18) . ?
Yb1 O2 2.384(12) 20_655 ?
Yb1 O2 2.384(12) 2_655 ?
Yb1 O2 2.384(12) 3_665 ?
Yb1 O2 2.384(12) 21 ?
Yb1 O2 2.384(12) . ?
Yb1 O2 2.384(12) 19_665 ?
Yb1 N1 2.839(14) 3_665 ?
Yb1 N1 2.839(14) 2_655 ?
P1 O1 1.59(2) . ?
P1 C1 1.904(14) . ?
P1 C1 1.904(14) 3_665 ?
P1 C1 1.904(14) 2_655 ?
O2 N1 1.290(13) . ?
O3 N1 1.21(2) . ?
C1 C3 1.522(9) . ?
C1 C3 1.522(9) 19_665 ?
C1 C2 1.536(9) . ?
C2 H2A 0.9573 . ?
C2 H2B 0.9562 . ?
C2 H2B 0.9561 19_665 ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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
O1 Yb1 O1 180.0 16_556 . ?
O1 Yb1 O2 90.002(2) 16_556 20_655 ?
O1 Yb1 O2 90.000(2) . 20_655 ?
O1 Yb1 O2 90.002(1) 16_556 2_655 ?
O1 Yb1 O2 90.000(1) . 2_655 ?
O2 Yb1 O2 66.3(6) 20_655 2_655 ?
O1 Yb1 O2 90.000(2) 16_556 3_665 ?
O1 Yb1 O2 90.000(2) . 3_665 ?
O2 Yb1 O2 53.7(6) 20_655 3_665 ?
O2 Yb1 O2 120.002(1) 2_655 3_665 ?
O1 Yb1 O2 90.000(2) 16_556 21 ?
O1 Yb1 O2 90.000(2) . 21 ?
O2 Yb1 O2 120.002(1) 20_655 21 ?
O2 Yb1 O2 53.7(6) 2_655 21 ?
O2 Yb1 O2 173.7(6) 3_665 21 ?
O1 Yb1 O2 89.998(1) 16_556 . ?
O1 Yb1 O2 90.000(2) . . ?
O2 Yb1 O2 173.7(6) 20_655 . ?
O2 Yb1 O2 119.999(2) 2_655 . ?
O2 Yb1 O2 119.999(1) 3_665 . ?
O2 Yb1 O2 66.3(6) 21 . ?
O1 Yb1 O2 89.998(1) 16_556 19_665 ?
O1 Yb1 O2 90.000(1) . 19_665 ?
O2 Yb1 O2 120.000(3) 20_655 19_665 ?
O2 Yb1 O2 173.7(6) 2_655 19_665 ?
O2 Yb1 O2 66.3(6) 3_665 19_665 ?
O2 Yb1 O2 119.998(2) 21 19_665 ?
O2 Yb1 O2 53.7(6) . 19_665 ?
O1 Yb1 N1 90.001(2) 16_556 3_665 ?
O1 Yb1 N1 90.000(2) . 3_665 ?
O2 Yb1 N1 26.8(3) 20_655 3_665 ?
O2 Yb1 N1 93.2(3) 2_655 3_665 ?
O2 Yb1 N1 26.8(3) 3_665 3_665 ?
O2 Yb1 N1 146.8(3) 21 3_665 ?
O2 Yb1 N1 146.8(3) . 3_665 ?
O2 Yb1 N1 93.2(3) 19_665 3_665 ?
O1 Yb1 N1 90.001(2) 16_556 2_655 ?
O1 Yb1 N1 90.000(2) . 2_655 ?
O2 Yb1 N1 93.2(3) 20_655 2_655 ?
O2 Yb1 N1 26.8(3) 2_655 2_655 ?
O2 Yb1 N1 146.8(3) 3_665 2_655 ?
O2 Yb1 N1 26.8(3) 21 2_655 ?
O2 Yb1 N1 93.2(3) . 2_655 ?
O2 Yb1 N1 146.8(3) 19_665 2_655 ?
N1 Yb1 N1 120.0 3_665 2_655 ?
O1 P1 C1 111.7(6) . . ?
O1 P1 C1 111.7(6) . 3_665 ?
C1 P1 C1 107.2(7) . 3_665 ?
O1 P1 C1 111.7(6) . 2_655 ?
C1 P1 C1 107.2(7) . 2_655 ?
C1 P1 C1 107.2(7) 3_665 2_655 ?
P1 O1 Yb1 180.0 . . ?
N1 O2 Yb1 96.6(9) . . ?
O3 N1 O2 123.5(8) . 19_665 ?
O3 N1 O2 123.5(8) . . ?
O2 N1 O2 113.1(15) 19_665 . ?
C3 C1 C3 91.4(17) . 19_665 ?
C3 C1 C2 114.3(10) . . ?
C3 C1 C2 114.3(10) 19_665 . ?
C3 C1 P1 106.5(10) . . ?
C3 C1 P1 106.5(10) 19_665 . ?
C2 C1 P1 119.9(13) . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 112.4 . . ?
C1 C2 H2B 108.3(6) . 19_665 ?
H2A C2 H2B 112.4 . 19_665 ?
H2B C2 H2B 104.4 . 19_665 ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.894
_refine_diff_density_min         -2.968
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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-Tb
_database_code_depnum_ccdc_archive 'CCDC 1885764'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H54 N3 O11 P2 Tb'
_chemical_formula_weight         781.56

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'
P P 0.1023 0.0942 '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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   13.9163(14)
_cell_length_b                   13.9163(14)
_cell_length_c                   15.107(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2533.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.496
_shelx_estimated_absorpt_T_min   0.586
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_T_max  0.6625
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19257
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0527
_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       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             960
_reflns_number_gt                857
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1500P)²+3.3072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         960
_refine_ls_number_parameters     45
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.2075
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.134
_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_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 0.333333 0.666667 0.250000 0.0513(5) Uani 1 12 d S T P . .
P1 P 0.333333 0.666667 0.0021(3) 0.0470(8) Uani 1 6 d S T P . .
O1 O 0.333333 0.666667 0.1077(8) 0.056(3) Uani 1 6 d S T P . .
O2 O 0.4994(9) 0.8471(8) 0.250000 0.116(4) Uani 1 2 d S TU P . .
O3 O 0.5030(5) 1.0060(10) 0.250000 0.136(5) Uani 1 4 d S T P . .
N1 N 0.4520(5) 0.9040(10) 0.250000 0.092(4) Uani 1 4 d S TU P . .
C1 C 0.2584(4) 0.5168(9) -0.0346(8) 0.074(3) Uani 1 2 d S T P . .
C2 C 0.3168(10) 0.4612(10) 0.0058(13) 0.139(5) Uani 1 1 d . U . . .
H2A H 0.347617 0.494693 0.061977 0.208 Uiso 1 1 calc R U . . .
H2B H 0.375329 0.469635 -0.032864 0.208 Uiso 1 1 calc DR U . . .
H2C H 0.264880 0.383672 0.014070 0.208 Uiso 1 1 calc R U . . .
C3 C 0.2517(8) 0.5033(16) -0.1442(13) 0.137(6) Uani 1 2 d S T P . .
H3A H 0.213034 0.425284 -0.159687 0.205 Uiso 1 2 d R U P . .
H3B H 0.212784 0.538390 -0.168087 0.205 Uiso 1 1 d R 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 O1 2.149(12) . ?
Tb1 O1 2.149(12) 14_566 ?
Tb1 O2 2.417(10) 20 ?
Tb1 O2 2.417(10) 3_665 ?
Tb1 O2 2.417(10) 7_665 ?
Tb1 O2 2.417(10) 14_566 ?
Tb1 O2 2.417(10) 9_565 ?
Tb1 O2 2.417(10) . ?
Tb1 N1 2.860(12) 3_665 ?
Tb1 N1 2.860(12) 14_566 ?
P1 O1 1.597(13) . ?
P1 C1 1.890(11) 5_565 ?
P1 C1 1.890(11) . ?
P1 C1 1.890(11) 3_665 ?
O2 N1 1.260(11) . ?
O3 N1 1.230(16) . ?
C1 C2 1.504(12) . ?
C1 C2 1.504(12) 20 ?
C1 C3 1.66(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9690 . ?
C3 H3B 0.9619 . ?
C3 H3B 0.9619 20 ?

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 Tb1 O1 180.0 . 14_566 ?
O1 Tb1 O2 90.000(1) . 20 ?
O1 Tb1 O2 90.001(1) 14_566 20 ?
O1 Tb1 O2 90.000(2) . 3_665 ?
O1 Tb1 O2 90.001(2) 14_566 3_665 ?
O2 Tb1 O2 68.2(5) 20 3_665 ?
O1 Tb1 O2 90.000(2) . 7_665 ?
O1 Tb1 O2 90.000(2) 14_566 7_665 ?
O2 Tb1 O2 120.000(2) 20 7_665 ?
O2 Tb1 O2 51.8(5) 3_665 7_665 ?
O1 Tb1 O2 90.0 . 14_566 ?
O1 Tb1 O2 90.0 14_566 14_566 ?
O2 Tb1 O2 171.8(5) 20 14_566 ?
O2 Tb1 O2 120.000(3) 3_665 14_566 ?
O2 Tb1 O2 68.2(5) 7_665 14_566 ?
O1 Tb1 O2 90.000(2) . 9_565 ?
O1 Tb1 O2 89.999(2) 14_566 9_565 ?
O2 Tb1 O2 120.000(3) 20 9_565 ?
O2 Tb1 O2 171.8(5) 3_665 9_565 ?
O2 Tb1 O2 120.000(1) 7_665 9_565 ?
O2 Tb1 O2 51.8(5) 14_566 9_565 ?
O1 Tb1 O2 90.000(2) . . ?
O1 Tb1 O2 90.000(2) 14_566 . ?
O2 Tb1 O2 51.8(5) 20 . ?
O2 Tb1 O2 120.0 3_665 . ?
O2 Tb1 O2 171.8(5) 7_665 . ?
O2 Tb1 O2 120.000(1) 14_566 . ?
O2 Tb1 O2 68.2(5) 9_565 . ?
O1 Tb1 N1 90.000(3) . 3_665 ?
O1 Tb1 N1 90.001(2) 14_566 3_665 ?
O2 Tb1 N1 94.1(3) 20 3_665 ?
O2 Tb1 N1 25.9(3) 3_665 3_665 ?
O2 Tb1 N1 25.9(3) 7_665 3_665 ?
O2 Tb1 N1 94.1(3) 14_566 3_665 ?
O2 Tb1 N1 145.9(3) 9_565 3_665 ?
O2 Tb1 N1 145.9(3) . 3_665 ?
O1 Tb1 N1 90.0 . 14_566 ?
O1 Tb1 N1 89.998(1) 14_566 14_566 ?
O2 Tb1 N1 145.9(3) 20 14_566 ?
O2 Tb1 N1 145.9(3) 3_665 14_566 ?
O2 Tb1 N1 94.1(3) 7_665 14_566 ?
O2 Tb1 N1 25.9(3) 14_566 14_566 ?
O2 Tb1 N1 25.9(3) 9_565 14_566 ?
O2 Tb1 N1 94.1(3) . 14_566 ?
N1 Tb1 N1 120.0 3_665 14_566 ?
O1 P1 C1 107.0(4) . 5_565 ?
O1 P1 C1 107.0(4) . . ?
C1 P1 C1 111.8(4) 5_565 . ?
O1 P1 C1 107.0(4) . 3_665 ?
C1 P1 C1 111.8(4) 5_565 3_665 ?
C1 P1 C1 111.8(4) . 3_665 ?
P1 O1 Tb1 180.0 . . ?
N1 O2 Tb1 97.1(8) . . ?
O3 N1 O2 123.0(6) . . ?
O3 N1 O2 123.0(6) . 20 ?
O2 N1 O2 114.0(13) . 20 ?
C2 C1 C2 105.9(14) . 20 ?
C2 C1 C3 111.1(10) . . ?
C2 C1 C3 111.1(10) 20 . ?
C2 C1 P1 107.9(7) . . ?
C2 C1 P1 107.9(7) 20 . ?
C3 C1 P1 112.6(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.6 . . ?
C1 C3 H3B 109.3 . . ?
H3A C3 H3B 109.9 . . ?
C1 C3 H3B 109.3(4) . 20 ?
H3A C3 H3B 109.4 . 20 ?
H3B C3 H3B 109.4 . 20 ?

_refine_diff_density_max         4.006
_refine_diff_density_min         -2.610
_refine_diff_density_rms         0.168


