# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1Tb_dehyd
_database_code_depnum_ccdc_archive 'CCDC 2362876'
loop_
_audit_author_name
_audit_author_address
'Filipe Almeida Paz'
;University of Aveiro CICECO Aveiro Institute of Materials
Portugal
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;

#=============================================================================
_audit_creation_method           'SHELXL-2019/3, manual editing plus enCIFer'
_audit_creation_date             '24 June 2024'
_shelx_SHELXL_version_number     2019/3
#=============================================================================


# start Validation Reply Form
#=============================================================================
_vrf_THETM01_1Tb_dehyd           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The isolated crystalline material of [Tb(L)(HL)] (1Tb_dehyd) was of 
very poor quality being composed mostly of powder. The few selected single 
crystals that could be hand picked exhibited a very poor overall diffraction, 
with scattered (many times overlapped) relections, preventing even the normal
indexing procedures of the crystal. Thus, the strategy was based on the data 
collection of a full sphere of reflections for the selected crystal. 
Reflections were only visible up to ca. 1.6 \~A? of resolution, 
resulting in a low data completion of just around 78.1%. This limitation is 
also markedly visible in many other parameters of the structural determination
as well patented by the various Alerts raised by PLATON.
The structural determination should be mostly envisaged as a model structure
which, as described in the main paper, fits well with that observed from 
other supporting characterisation techniques.
;


_vrf_PLAT023_1Tb_dehyd           
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.45 Ang-1 
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;


_vrf_PLAT029_1Tb_dehyd           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.781
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

_vrf_PLAT201_1Tb_dehyd           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         22
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

_vrf_PLAT430_1Tb_dehyd           
;
PROBLEM: Short Inter D...A Contact  O5       ..O5 
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

_vrf_PLAT031_1Tb_dehyd           
;
PROBLEM:  Refined Extinction Parameter Within Range of ...      1.167 Sigma 
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

_vrf_PLAT342_1Tb_dehyd           
;
PROBLEM:  Low Bond Precision on  C-C Bonds 
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

_vrf_PLAT369_1Tb_dehyd           
;
PROBLEM:  Long   C(sp2)-C(sp2) Bond  C11      - C11
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

_vrf_PLAT911_1Tb_dehyd           
;
PROBLEM:  Missing FCF Refl Between Thmin & STh/L=    0.453 
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

_vrf_PLAT971_1Tb_dehyd           
;
PROBLEM:  Check Calcd Resid. Dens.  1.79Ang From O2 
RESPONSE: Please see our response to _vrf_THETM01_1Tb_dehyd.
;

#=============================================================================
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H7 O10 P4 Tb'
_chemical_formula_sum            'C12 H7 O10 P4 Tb'
_chemical_formula_weight         593.98

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

#=============================================================================
# CRYSTAL DATA
#=============================================================================


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

_cell_length_a                   7.660(3)
_cell_length_b                   23.988(10)
_cell_length_c                   9.385(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.574(8)
_cell_angle_gamma                90
_cell_volume                     1614.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1836
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      18.74

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   0.3352
_exptl_transmission_factor_max   0.7443
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.833
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
  SADABS-2016/2
  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10.
;

#=============================================================================
# EXPERIMENTAL DATA
#============================================================================= 

_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       'ω / φ scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5580
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.1563
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.817
_diffrn_reflns_theta_max         18.769
_diffrn_reflns_theta_full        18.769
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measured_fraction_theta_full 0.781
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_Laue_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_point_group_measured_fraction_full 0.781
_reflns_number_total             980
_reflns_number_gt                614
_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       'APEX3 2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37a   (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.37a   (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL-2019/3


#=============================================================================
# REFINEMENT DATA
#=============================================================================

_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)+(0.1276P)²+128.8347P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0007(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         980
_refine_ls_number_parameters     116
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2617
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


#=============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#=============================================================================

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 1.2868(3) 0.30248(9) 0.4806(3) 0.0266(15) Uani 1 1 d . . . . .
P1 P 0.424(2) 0.3085(6) -0.1054(18) 0.038(5) Uani 1 1 d . U . . .
P2 P 0.657(2) 0.4070(7) 0.559(2) 0.054(5) Uani 1 1 d . U . . .
P3 P 1.147(2) 0.3073(7) 1.0690(19) 0.047(5) Uani 1 1 d . U . . .
P4 P 0.918(2) 0.4040(6) 0.3973(19) 0.042(5) Uani 1 1 d . U . . .
C1 C 0.669(7) 0.365(2) 0.121(6) 0.038(4) Uiso 1 1 d . U . . .
H1 H 0.722102 0.329259 0.150010 0.045 Uiso 1 1 calc R U . . .
C2 C 0.751(7) 0.415(2) 0.220(6) 0.038(4) Uiso 1 1 d . U . . .
C3 C 0.679(7) 0.464(2) 0.176(6) 0.038(4) Uiso 1 1 d . U . . .
H3 H 0.721051 0.494460 0.243458 0.045 Uiso 1 1 calc R U . . .
C4 C 0.532(7) 0.4744(18) 0.021(6) 0.038(4) Uiso 1 1 d . U . . .
C5 C 0.453(7) 0.4227(19) -0.065(6) 0.038(4) Uiso 1 1 d . U . . .
H5 H 0.353859 0.425076 -0.159640 0.045 Uiso 1 1 calc R U . . .
C6 C 0.523(7) 0.372(2) -0.007(7) 0.038(4) Uiso 1 1 d . U . . .
C7 C 0.822(7) 0.409(2) 0.760(6) 0.038(4) Uiso 1 1 d . U . . .
C8 C 0.898(7) 0.366(2) 0.825(6) 0.038(4) Uiso 1 1 d . U . . .
H8 H 0.869735 0.331134 0.775138 0.045 Uiso 1 1 calc R U . . .
C9 C 1.027(7) 0.370(2) 0.975(6) 0.038(4) Uiso 1 1 d . U . . .
C10 C 1.059(7) 0.4249(19) 1.039(7) 0.038(4) Uiso 1 1 d . U . . .
H10 H 1.142567 0.429749 1.140156 0.045 Uiso 1 1 calc R U . . .
C11 C 0.976(7) 0.469(2) 0.961(7) 0.038(4) Uiso 1 1 d . U . . .
C12 C 0.855(7) 0.464(2) 0.834(7) 0.038(4) Uiso 1 1 d . U . . .
H12 H 0.783248 0.494877 0.784413 0.045 Uiso 1 1 calc R U . . .
O1 O 0.270(5) 0.2894(13) -0.012(5) 0.043(5) Uiso 1 1 d . U . . .
O2 O 0.311(5) 0.3174(13) -0.268(4) 0.043(5) Uiso 1 1 d . U . . .
O3 O 0.568(5) 0.2622(13) -0.058(4) 0.043(5) Uiso 1 1 d . U . . .
O4 O 0.798(6) 0.3790(16) 0.483(6) 0.072(6) Uiso 1 1 d . U . . .
O5 O 1.013(6) 0.4564(16) 0.468(5) 0.072(6) Uiso 1 1 d . U . . .
O6 O 1.036(6) 0.3541(16) 0.405(5) 0.072(6) Uiso 1 1 d . U . . .
O7 O 0.502(6) 0.3704(16) 0.549(5) 0.072(6) Uiso 1 1 d . U . . .
O8 O 0.616(6) 0.4643(16) 0.486(5) 0.072(6) Uiso 1 1 d . U . . .
H8A H 0.708268 0.485306 0.526066 0.109 Uiso 1 1 calc R U . . .
O9 O 1.254(5) 0.3149(13) 1.230(4) 0.043(5) Uiso 1 1 d . U . . .
O10 O 0.997(5) 0.2626(13) 1.042(4) 0.043(5) Uiso 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 O10 2.17(3) 4_665 ?
Tb1 O6 2.18(4) . ?
Tb1 O3 2.22(3) 4_666 ?
Tb1 O7 2.24(4) 1_655 ?
Tb1 O9 2.30(4) 1_554 ?
Tb1 O2 2.33(4) 1_656 ?
P1 O2 1.48(4) . ?
P1 O3 1.52(3) . ?
P1 O1 1.76(5) . ?
P1 C6 1.79(5) . ?
P2 O7 1.46(4) . ?
P2 O8 1.52(4) . ?
P2 O4 1.63(5) . ?
P2 C7 1.86(5) . ?
P3 O9 1.45(4) . ?
P3 O1 1.47(4) 1_656 ?
P3 O10 1.52(4) . ?
P3 C9 1.82(5) . ?
P4 O6 1.49(4) . ?
P4 O5 1.49(4) . ?
P4 O4 1.54(5) . ?
P4 C2 1.72(5) . ?
C1 C6 1.34(6) . ?
C1 C2 1.51(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.30(6) . ?
C3 C4 1.51(7) . ?
C3 H3 0.9500 . ?
C4 C4 1.33(9) 3_665 ?
C4 C5 1.48(7) . ?
C5 C6 1.37(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.24(6) . ?
C7 C12 1.46(7) . ?
C8 C9 1.41(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.43(7) . ?
C10 C11 1.31(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.24(6) . ?
C11 C11 1.65(10) 3_767 ?
C12 H12 0.9500 . ?
O8 H8A 0.8400 . ?

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
O10 Tb1 O6 168.5(13) 4_665 . ?
O10 Tb1 O3 89.2(12) 4_665 4_666 ?
O6 Tb1 O3 79.4(13) . 4_666 ?
O10 Tb1 O7 92.6(13) 4_665 1_655 ?
O6 Tb1 O7 98.8(15) . 1_655 ?
O3 Tb1 O7 172.2(15) 4_666 1_655 ?
O10 Tb1 O9 99.6(13) 4_665 1_554 ?
O6 Tb1 O9 80.1(15) . 1_554 ?
O3 Tb1 O9 96.8(13) 4_666 1_554 ?
O7 Tb1 O9 90.3(14) 1_655 1_554 ?
O10 Tb1 O2 93.1(13) 4_665 1_656 ?
O6 Tb1 O2 89.4(14) . 1_656 ?
O3 Tb1 O2 93.5(13) 4_666 1_656 ?
O7 Tb1 O2 78.9(15) 1_655 1_656 ?
O9 Tb1 O2 163.7(10) 1_554 1_656 ?
O2 P1 O3 120(2) . . ?
O2 P1 O1 107.4(19) . . ?
O3 P1 O1 102(2) . . ?
O2 P1 C6 113(2) . . ?
O3 P1 C6 109(2) . . ?
O1 P1 C6 102(2) . . ?
O7 P2 O8 119(2) . . ?
O7 P2 O4 112(3) . . ?
O8 P2 O4 104(2) . . ?
O7 P2 C7 109(3) . . ?
O8 P2 C7 113(2) . . ?
O4 P2 C7 98(2) . . ?
O9 P3 O1 110(2) . 1_656 ?
O9 P3 O10 112(2) . . ?
O1 P3 O10 107(2) 1_656 . ?
O9 P3 C9 114(2) . . ?
O1 P3 C9 107(3) 1_656 . ?
O10 P3 C9 106(2) . . ?
O6 P4 O5 117(2) . . ?
O6 P4 O4 97(2) . . ?
O5 P4 O4 113(3) . . ?
O6 P4 C2 114(3) . . ?
O5 P4 C2 113(3) . . ?
O4 P4 C2 101(3) . . ?
C6 C1 C2 120(5) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 119(5) . . ?
C3 C2 P4 122(4) . . ?
C1 C2 P4 119(4) . . ?
C2 C3 C4 123(5) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C4 C4 C5 125(6) 3_665 . ?
C4 C4 C3 121(6) 3_665 . ?
C5 C4 C3 114(4) . . ?
C6 C5 C4 120(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 123(5) . . ?
C1 C6 P1 116(4) . . ?
C5 C6 P1 121(4) . . ?
C8 C7 C12 123(5) . . ?
C8 C7 P2 121(4) . . ?
C12 C7 P2 117(4) . . ?
C7 C8 C9 119(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 115(5) . . ?
C8 C9 P3 119(4) . . ?
C10 C9 P3 125(4) . . ?
C11 C10 C9 122(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C10 121(5) . . ?
C12 C11 C11 120(6) . 3_767 ?
C10 C11 C11 120(6) . 3_767 ?
C11 C12 C7 120(5) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
P3 O1 P1 148(2) 1_454 . ?
P1 O2 Tb1 146(2) . 1_454 ?
P1 O3 Tb1 172(2) . 4_565 ?
P4 O4 P2 133(3) . . ?
P4 O6 Tb1 158(3) . . ?
P2 O7 Tb1 163(3) . 1_455 ?
P2 O8 H8A 109.5 . . ?
P3 O9 Tb1 150(2) . 1_556 ?
P3 O10 Tb1 174(3) . 4_566 ?

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
C6 C1 C2 C3 -2(9) . . . . ?
C6 C1 C2 P4 171(5) . . . . ?
O6 P4 C2 C3 -156(5) . . . . ?
O5 P4 C2 C3 -19(6) . . . . ?
O4 P4 C2 C3 101(5) . . . . ?
O6 P4 C2 C1 31(5) . . . . ?
O5 P4 C2 C1 168(4) . . . . ?
O4 P4 C2 C1 -72(5) . . . . ?
C1 C2 C3 C4 -7(9) . . . . ?
P4 C2 C3 C4 -180(4) . . . . ?
C2 C3 C4 C4 -178(7) . . . 3_665 ?
C2 C3 C4 C5 10(8) . . . . ?
C4 C4 C5 C6 -176(8) 3_665 . . . ?
C3 C4 C5 C6 -5(8) . . . . ?
C2 C1 C6 C5 8(9) . . . . ?
C2 C1 C6 P1 -174(4) . . . . ?
C4 C5 C6 C1 -4(9) . . . . ?
C4 C5 C6 P1 178(4) . . . . ?
O2 P1 C6 C1 -160(4) . . . . ?
O3 P1 C6 C1 -22(6) . . . . ?
O1 P1 C6 C1 85(5) . . . . ?
O2 P1 C6 C5 19(6) . . . . ?
O3 P1 C6 C5 157(5) . . . . ?
O1 P1 C6 C5 -96(5) . . . . ?
O7 P2 C7 C8 60(6) . . . . ?
O8 P2 C7 C8 -166(5) . . . . ?
O4 P2 C7 C8 -57(5) . . . . ?
O7 P2 C7 C12 -120(4) . . . . ?
O8 P2 C7 C12 15(5) . . . . ?
O4 P2 C7 C12 123(4) . . . . ?
C12 C7 C8 C9 -3(9) . . . . ?
P2 C7 C8 C9 178(4) . . . . ?
C7 C8 C9 C10 0(8) . . . . ?
C7 C8 C9 P3 -177(5) . . . . ?
O9 P3 C9 C8 -171(4) . . . . ?
O1 P3 C9 C8 67(5) 1_656 . . . ?
O10 P3 C9 C8 -47(5) . . . . ?
O9 P3 C9 C10 12(6) . . . . ?
O1 P3 C9 C10 -110(5) 1_656 . . . ?
O10 P3 C9 C10 136(5) . . . . ?
C8 C9 C10 C11 -1(9) . . . . ?
P3 C9 C10 C11 176(5) . . . . ?
C9 C10 C11 C12 6(10) . . . . ?
C9 C10 C11 C11 -178(6) . . . 3_767 ?
C10 C11 C12 C7 -9(10) . . . . ?
C11 C11 C12 C7 175(6) 3_767 . . . ?
C8 C7 C12 C11 7(9) . . . . ?
P2 C7 C12 C11 -173(5) . . . . ?
O2 P1 O1 P3 -89(5) . . . 1_454 ?
O3 P1 O1 P3 143(4) . . . 1_454 ?
C6 P1 O1 P3 30(5) . . . 1_454 ?
O3 P1 O2 Tb1 -21(5) . . . 1_454 ?
O1 P1 O2 Tb1 -137(3) . . . 1_454 ?
C6 P1 O2 Tb1 112(4) . . . 1_454 ?
O6 P4 O4 P2 165(4) . . . . ?
O5 P4 O4 P2 41(5) . . . . ?
C2 P4 O4 P2 -79(4) . . . . ?
O7 P2 O4 P4 147(3) . . . . ?
O8 P2 O4 P4 18(4) . . . . ?
C7 P2 O4 P4 -98(4) . . . . ?
O5 P4 O6 Tb1 13(9) . . . . ?
O4 P4 O6 Tb1 -107(8) . . . . ?
C2 P4 O6 Tb1 148(7) . . . . ?
O8 P2 O7 Tb1 102(9) . . . 1_455 ?
O4 P2 O7 Tb1 -19(10) . . . 1_455 ?
C7 P2 O7 Tb1 -126(9) . . . 1_455 ?
O1 P3 O9 Tb1 -136(4) 1_656 . . 1_556 ?
O10 P3 O9 Tb1 -17(5) . . . 1_556 ?
C9 P3 O9 Tb1 103(4) . . . 1_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O5 0.84 2.54 3.32(6) 155.4 3_766 yes

_refine_diff_density_max         3.334
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.316



