# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_Eu
_database_code_depnum_ccdc_archive 'CCDC 1059019'
_audit_update_record             
;
2015-04-12 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48 Eu2 N8 O26 P6, 8(H2 O)'
_chemical_formula_sum            'C18 H64 Eu2 N8 O34 P6'
_chemical_formula_weight         1426.51

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'
Eu Eu -0.1578 3.6682 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.8792(11)
_cell_length_b                   13.1682(11)
_cell_length_c                   17.0596(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.570(4)
_cell_angle_gamma                90
_cell_volume                     2316.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2190
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      24.92

_exptl_crystal_description       sheet-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.002
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_reflns_number            13358
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4268
_reflns_number_gt                2923
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0108P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4268
_refine_ls_number_parameters     310
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.962
_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 0.37363(3) 1.05762(2) 0.39600(2) 0.00795(8) Uani 1 1 d . . . . .
P1 P 0.63357(16) 0.97136(10) 0.38581(10) 0.0084(4) Uani 1 1 d . . . . .
P2 P 0.32894(16) 0.81087(11) 0.47488(10) 0.0093(4) Uani 1 1 d . . . . .
P3 P 0.16007(17) 0.97647(11) 0.17867(10) 0.0128(4) Uani 1 1 d . . . . .
N1 N 0.5246(5) 0.7823(3) 0.3237(3) 0.0100(10) Uani 1 1 d . U . . .
H1C H 0.4788 0.8014 0.3561 0.012 Uiso 1 1 d R U . . .
N2 N 0.3505(5) 0.6577(3) 0.3715(3) 0.0149(13) Uani 1 1 d . . . . .
N3 N 0.2186(5) 0.7754(3) 0.2378(3) 0.0110(12) Uani 1 1 d . . . . .
H3C H 0.2555 0.8016 0.2880 0.013 Uiso 1 1 d R U . . .
N4 N 0.3046(5) 1.2802(4) 0.3798(3) 0.0174(10) Uani 1 1 d . U . . .
C1 C 0.5489(6) 0.6693(4) 0.3352(4) 0.0149(13) Uani 1 1 d . U . . .
H1A H 0.6434 0.6563 0.3563 0.018 Uiso 1 1 calc R U . . .
H1B H 0.5133 0.6344 0.2813 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4847(6) 0.6277(4) 0.3962(4) 0.0156(15) Uani 1 1 d . . . . .
H2A H 0.4909 0.5527 0.3980 0.019 Uiso 1 1 calc R U . . .
H2B H 0.5303 0.6540 0.4524 0.019 Uiso 1 1 calc R U . . .
C3 C 0.2604(6) 0.6020(4) 0.3031(4) 0.0154(15) Uani 1 1 d . . . . .
H3A H 0.2176 0.5477 0.3252 0.018 Uiso 1 1 calc R U . . .
H3B H 0.3086 0.5697 0.2693 0.018 Uiso 1 1 calc R U . . .
C4 C 0.1578(6) 0.6740(4) 0.2491(4) 0.0178(16) Uani 1 1 d . . . . .
H4A H 0.0898 0.6859 0.2752 0.021 Uiso 1 1 calc R U . . .
H4B H 0.1164 0.6424 0.1944 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3233(6) 0.7590(4) 0.1973(4) 0.0114(14) Uani 1 1 d . . . . .
H5A H 0.3424 0.6854 0.1980 0.014 Uiso 1 1 calc R U . . .
H5B H 0.2883 0.7802 0.1387 0.014 Uiso 1 1 calc R U . . .
C6 C 0.4480(6) 0.8146(4) 0.2366(4) 0.0119(13) Uani 1 1 d . U . . .
H6A H 0.4283 0.8879 0.2373 0.014 Uiso 1 1 calc R U . . .
H6B H 0.5038 0.8058 0.2011 0.014 Uiso 1 1 calc R U . . .
C7 C 0.6503(6) 0.8415(4) 0.3536(4) 0.0116(13) Uani 1 1 d . U . . .
H7A H 0.6896 0.8434 0.3086 0.014 Uiso 1 1 calc R U . . .
H7B H 0.7110 0.8047 0.4008 0.014 Uiso 1 1 calc R U . . .
C8 C 0.2978(6) 0.6793(4) 0.4396(4) 0.0147(15) Uani 1 1 d . . . . .
H8A H 0.3381 0.6329 0.4864 0.018 Uiso 1 1 calc R U . . .
H8B H 0.2032 0.6667 0.4205 0.018 Uiso 1 1 calc R U . . .
C9 C 0.1118(6) 0.8463(4) 0.1912(4) 0.0175(16) Uani 1 1 d . . . . .
H9A H 0.0460 0.8484 0.2202 0.021 Uiso 1 1 calc R U . . .
H9B H 0.0694 0.8174 0.1356 0.021 Uiso 1 1 calc R U . . .
O1 O 0.5909(4) 0.9623(3) 0.4630(2) 0.0084(9) Uani 1 1 d . . . . .
O2 O 0.5229(4) 1.0225(3) 0.3205(2) 0.0112(10) Uani 1 1 d . . . . .
O3 O 0.7663(4) 1.0172(3) 0.4010(2) 0.0129(10) Uani 1 1 d . . . . .
O4 O 0.3304(4) 0.8727(3) 0.3990(3) 0.0114(10) Uani 1 1 d . . . . .
O5 O 0.2036(4) 0.8333(3) 0.4983(2) 0.0137(10) Uani 1 1 d . . . . .
H5C H 0.2170 0.8831 0.5307 0.016 Uiso 1 1 calc R U . . .
O6 O 0.4502(4) 0.8198(3) 0.5481(2) 0.0110(10) Uani 1 1 d . . . . .
O7 O 0.2443(4) 1.0150(3) 0.2604(2) 0.0166(10) Uani 1 1 d . . . . .
O8 O 0.2443(4) 0.9678(3) 0.1183(3) 0.0186(12) Uani 1 1 d . . . . .
H8C H 0.225(7) 0.999(5) 0.078(4) 0.022 Uiso 1 1 d . U . . .
O9 O 0.0351(4) 1.0314(3) 0.1366(3) 0.0168(10) Uani 1 1 d . . . . .
O10 O 0.3025(4) 1.2388(3) 0.4445(3) 0.0184(10) Uani 1 1 d . U . . .
O11 O 0.3108(4) 1.2233(3) 0.3205(3) 0.0159(9) Uani 1 1 d . U . . .
O12 O 0.3034(5) 1.3736(3) 0.3715(3) 0.0333(12) Uani 1 1 d . U . . .
O1W O 0.1539(4) 1.0654(3) 0.3993(2) 0.0174(10) Uani 1 1 d . U . . .
H1WA H 0.0931 1.0235 0.3778 0.021 Uiso 1 1 d R U . . .
H1WB H 0.1335 1.1058 0.4319 0.021 Uiso 1 1 d R U . . .
O2W O 0.8467(4) 0.5665(3) 0.5205(2) 0.0222(10) Uani 1 1 d . . . . .
H2WA H 0.8017 0.5870 0.5499 0.027 Uiso 1 1 d R U . . .
H2WB H 0.9088 0.5293 0.5488 0.027 Uiso 1 1 d R U . . .
O3W O 0.0818(5) 0.2311(3) 0.1726(3) 0.0371(14) Uani 1 1 d . . . . .
H3WA H 0.1521 0.2343 0.2127 0.044 Uiso 1 1 d R U . . .
H3WB H 0.0594 0.1697 0.1606 0.044 Uiso 1 1 d R U . . .
O4W O 0.0516(5) 0.2152(3) 0.4824(3) 0.0329(13) Uani 1 1 d . . . . .
H4WA H 0.1030 0.2656 0.4920 0.039 Uiso 1 1 d R U . . .
H4WB H -0.0057 0.2232 0.5061 0.039 Uiso 1 1 d R U . . .
O5W O 0.9520(4) 0.9403(3) 0.3385(3) 0.0258(11) Uani 1 1 d . . . . .
H5WB H 0.9075 0.9591 0.3688 0.031 Uiso 1 1 d R U . . .
H5WA H 0.9670 0.8772 0.3469 0.031 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
Eu1 O1 2.326(4) 3_676 ?
Eu1 O7 2.361(4) . ?
Eu1 O1W 2.410(4) . ?
Eu1 O2 2.418(4) . ?
Eu1 O6 2.455(4) 3_676 ?
Eu1 O4 2.483(3) . ?
Eu1 O11 2.515(4) . ?
Eu1 O1 2.598(4) . ?
Eu1 O10 2.717(4) . ?
Eu1 Eu1 4.0299(7) 3_676 ?
P1 O3 1.509(4) . ?
P1 O2 1.514(4) . ?
P1 O1 1.534(4) . ?
P1 C7 1.823(5) . ?
P2 O6 1.505(4) . ?
P2 O4 1.534(4) . ?
P2 O5 1.566(4) . ?
P2 C8 1.830(5) . ?
P3 O7 1.493(4) . ?
P3 O9 1.505(4) . ?
P3 O8 1.585(4) . ?
P3 C9 1.825(6) . ?
N1 C1 1.513(6) . ?
N1 C7 1.515(7) . ?
N1 C6 1.516(7) . ?
N1 H1C 0.8889 . ?
N2 C2 1.440(8) . ?
N2 C3 1.461(7) . ?
N2 C8 1.477(7) . ?
N3 C9 1.506(7) . ?
N3 C5 1.525(7) . ?
N3 C4 1.529(7) . ?
N3 H3C 0.8905 . ?
N4 O12 1.238(6) . ?
N4 O10 1.238(6) . ?
N4 O11 1.277(6) . ?
C1 C2 1.529(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.529(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.498(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1 Eu1 2.326(4) 3_676 ?
O5 H5C 0.8400 . ?
O6 Eu1 2.455(4) 3_676 ?
O8 H8C 0.77(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WB 0.8498 . ?
O5W H5WA 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O7 146.83(13) 3_676 . ?
O1 Eu1 O1W 79.64(13) 3_676 . ?
O7 Eu1 O1W 75.31(14) . . ?
O1 Eu1 O2 127.67(13) 3_676 . ?
O7 Eu1 O2 74.00(14) . . ?
O1W Eu1 O2 149.29(13) . . ?
O1 Eu1 O6 79.67(13) 3_676 3_676 ?
O7 Eu1 O6 133.25(13) . 3_676 ?
O1W Eu1 O6 128.36(13) . 3_676 ?
O2 Eu1 O6 76.03(13) . 3_676 ?
O1 Eu1 O4 80.70(12) 3_676 . ?
O7 Eu1 O4 74.28(13) . . ?
O1W Eu1 O4 81.11(13) . . ?
O2 Eu1 O4 89.27(12) . . ?
O6 Eu1 O4 140.03(13) 3_676 . ?
O1 Eu1 O11 123.77(13) 3_676 . ?
O7 Eu1 O11 74.01(13) . . ?
O1W Eu1 O11 82.26(13) . . ?
O2 Eu1 O11 90.68(12) . . ?
O6 Eu1 O11 71.32(13) 3_676 . ?
O4 Eu1 O11 146.99(14) . . ?
O1 Eu1 O1 70.27(13) 3_676 . ?
O7 Eu1 O1 119.43(12) . . ?
O1W Eu1 O1 141.29(12) . . ?
O2 Eu1 O1 58.04(12) . . ?
O6 Eu1 O1 70.00(12) 3_676 . ?
O4 Eu1 O1 70.68(12) . . ?
O11 Eu1 O1 134.85(12) . . ?
O1 Eu1 O10 75.76(12) 3_676 . ?
O7 Eu1 O10 111.61(13) . . ?
O1W Eu1 O10 64.86(13) . . ?
O2 Eu1 O10 129.40(12) . . ?
O6 Eu1 O10 64.36(13) 3_676 . ?
O4 Eu1 O10 141.31(12) . . ?
O11 Eu1 O10 48.46(13) . . ?
O1 Eu1 O10 126.71(12) . . ?
O1 Eu1 Eu1 37.36(9) 3_676 3_676 ?
O7 Eu1 Eu1 143.12(9) . 3_676 ?
O1W Eu1 Eu1 113.53(9) . 3_676 ?
O2 Eu1 Eu1 90.66(10) . 3_676 ?
O6 Eu1 Eu1 71.10(9) 3_676 3_676 ?
O4 Eu1 Eu1 72.15(10) . 3_676 ?
O11 Eu1 Eu1 140.85(10) . 3_676 ?
O1 Eu1 Eu1 32.91(7) . 3_676 ?
O10 Eu1 Eu1 104.08(9) . 3_676 ?
O3 P1 O2 116.2(2) . . ?
O3 P1 O1 114.7(2) . . ?
O2 P1 O1 106.3(2) . . ?
O3 P1 C7 104.2(2) . . ?
O2 P1 C7 109.1(3) . . ?
O1 P1 C7 105.8(2) . . ?
O6 P2 O4 114.7(2) . . ?
O6 P2 O5 112.2(2) . . ?
O4 P2 O5 111.0(2) . . ?
O6 P2 C8 111.6(3) . . ?
O4 P2 C8 106.0(2) . . ?
O5 P2 C8 100.2(3) . . ?
O7 P3 O9 118.3(2) . . ?
O7 P3 O8 108.8(3) . . ?
O9 P3 O8 110.3(2) . . ?
O7 P3 C9 108.9(3) . . ?
O9 P3 C9 104.9(3) . . ?
O8 P3 C9 104.9(3) . . ?
C1 N1 C7 111.1(4) . . ?
C1 N1 C6 114.9(4) . . ?
C7 N1 C6 110.0(4) . . ?
C1 N1 H1C 107.9 . . ?
C7 N1 H1C 105.7 . . ?
C6 N1 H1C 106.8 . . ?
C2 N2 C3 117.1(5) . . ?
C2 N2 C8 115.7(5) . . ?
C3 N2 C8 113.3(5) . . ?
C9 N3 C5 114.2(5) . . ?
C9 N3 C4 108.4(5) . . ?
C5 N3 C4 110.4(4) . . ?
C9 N3 H3C 107.6 . . ?
C5 N3 H3C 108.4 . . ?
C4 N3 H3C 107.4 . . ?
O12 N4 O10 122.4(5) . . ?
O12 N4 O11 119.6(5) . . ?
O10 N4 O11 118.0(5) . . ?
N1 C1 C2 109.9(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 110.1(5) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 110.2(5) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 N3 110.8(5) . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 N3 115.4(5) . . ?
C6 C5 H5A 108.4 . . ?
N3 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N3 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 N1 116.0(5) . . ?
C5 C6 H6A 108.3 . . ?
N1 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
N1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N1 C7 P1 114.7(4) . . ?
N1 C7 H7A 108.6 . . ?
P1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
P1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 P2 111.3(4) . . ?
N2 C8 H8A 109.4 . . ?
P2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
P2 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 P3 116.2(4) . . ?
N3 C9 H9A 108.2 . . ?
P3 C9 H9A 108.2 . . ?
N3 C9 H9B 108.2 . . ?
P3 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
P1 O1 Eu1 154.2(2) . 3_676 ?
P1 O1 Eu1 93.80(17) . . ?
Eu1 O1 Eu1 109.73(13) 3_676 . ?
P1 O2 Eu1 101.77(19) . . ?
P2 O4 Eu1 126.2(2) . . ?
P2 O5 H5C 109.5 . . ?
P2 O6 Eu1 138.0(2) . 3_676 ?
P3 O7 Eu1 173.4(2) . . ?
P3 O8 H8C 119(5) . . ?
N4 O10 Eu1 91.5(3) . . ?
N4 O11 Eu1 100.2(3) . . ?
Eu1 O1W H1WA 127.2 . . ?
Eu1 O1W H1WB 120.7 . . ?
H1WA O1W H1WB 111.0 . . ?
H2WA O2W H2WB 110.5 . . ?
H3WA O3W H3WB 110.9 . . ?
H4WA O4W H4WB 110.4 . . ?
H5WB O5W H5WA 107.4 . . ?

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
C7 N1 C1 C2 116.6(5) . . . . ?
C6 N1 C1 C2 -117.8(6) . . . . ?
C3 N2 C2 C1 77.2(6) . . . . ?
C8 N2 C2 C1 -145.0(5) . . . . ?
N1 C1 C2 N2 51.9(7) . . . . ?
C2 N2 C3 C4 -142.9(5) . . . . ?
C8 N2 C3 C4 78.3(6) . . . . ?
N2 C3 C4 N3 40.4(7) . . . . ?
C9 N3 C4 C3 -174.7(5) . . . . ?
C5 N3 C4 C3 59.4(6) . . . . ?
C9 N3 C5 C6 103.6(6) . . . . ?
C4 N3 C5 C6 -133.9(5) . . . . ?
N3 C5 C6 N1 65.5(7) . . . . ?
C1 N1 C6 C5 51.2(7) . . . . ?
C7 N1 C6 C5 177.4(5) . . . . ?
C1 N1 C7 P1 -154.2(4) . . . . ?
C6 N1 C7 P1 77.4(5) . . . . ?
O3 P1 C7 N1 -172.5(4) . . . . ?
O2 P1 C7 N1 -47.8(5) . . . . ?
O1 P1 C7 N1 66.2(5) . . . . ?
C2 N2 C8 P2 86.0(5) . . . . ?
C3 N2 C8 P2 -134.7(4) . . . . ?
O6 P2 C8 N2 -95.1(4) . . . . ?
O4 P2 C8 N2 30.4(5) . . . . ?
O5 P2 C8 N2 145.9(4) . . . . ?
C5 N3 C9 P3 -61.8(6) . . . . ?
C4 N3 C9 P3 174.6(4) . . . . ?
O7 P3 C9 N3 -48.2(5) . . . . ?
O9 P3 C9 N3 -175.7(4) . . . . ?
O8 P3 C9 N3 68.1(5) . . . . ?
O3 P1 O1 Eu1 -29.6(6) . . . 3_676 ?
O2 P1 O1 Eu1 -159.4(5) . . . 3_676 ?
C7 P1 O1 Eu1 84.6(5) . . . 3_676 ?
O3 P1 O1 Eu1 126.68(19) . . . . ?
O2 P1 O1 Eu1 -3.1(2) . . . . ?
C7 P1 O1 Eu1 -119.1(2) . . . . ?
O3 P1 O2 Eu1 -125.5(2) . . . . ?
O1 P1 O2 Eu1 3.4(2) . . . . ?
C7 P1 O2 Eu1 117.1(2) . . . . ?
O6 P2 O4 Eu1 -54.3(3) . . . . ?
O5 P2 O4 Eu1 74.2(3) . . . . ?
C8 P2 O4 Eu1 -177.9(3) . . . . ?
O4 P2 O6 Eu1 25.6(4) . . . 3_676 ?
O5 P2 O6 Eu1 -102.3(3) . . . 3_676 ?
C8 P2 O6 Eu1 146.1(3) . . . 3_676 ?
O12 N4 O10 Eu1 -165.6(5) . . . . ?
O11 N4 O10 Eu1 12.9(5) . . . . ?
O12 N4 O11 Eu1 164.4(5) . . . . ?
O10 N4 O11 Eu1 -14.2(6) . . . . ?

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
O5W H5WA O3W 0.85 2.00 2.778(6) 152.6 2_655
O5W H5WB O3 0.85 1.94 2.759(5) 160.1 .
O4W H4WB O5 0.85 2.26 2.968(6) 141.3 3_566
O4W H4WA O2W 0.85 2.30 3.086(6) 153.3 3_666
O4W H4WA O10 0.85 2.57 3.016(6) 113.7 1_545
O3W H3WB O9 0.85 1.87 2.711(5) 171.8 1_545
O3W H3WA O11 0.85 2.09 2.930(7) 170.3 1_545
O2W H2WB O9 0.85 1.86 2.684(6) 162.8 4_676
O2W H2WA O12 0.85 2.09 2.933(6) 175.2 3_676
O2W H2WA O10 0.85 2.57 3.191(5) 130.4 3_676
O2W H2WA N4 0.85 2.59 3.386(6) 156.0 3_676
O1W H1WB O4W 0.85 2.02 2.855(6) 165.2 1_565
O1W H1WA O5W 0.85 1.83 2.677(6) 173.5 1_455
O8 H8C O2W 0.77(6) 1.84(6) 2.604(6) 172(7) 2_655
O5 H5C O3 0.84 1.73 2.565(5) 175.6 3_676
C9 H9B O4W 0.99 2.43 3.401(8) 166.3 2
C6 H6B O11 0.99 2.42 3.302(7) 148.0 2_645
C6 H6A O8 0.99 2.58 3.195(7) 120.3 .
C6 H6A O2 0.99 2.30 3.077(7) 134.8 .
C5 H5B O8 0.99 2.52 3.062(7) 114.2 .
C4 H4A O3W 0.99 2.39 3.371(8) 173.3 2
C3 H3A O12 0.99 2.51 3.206(7) 127.4 1_545
C2 H2B O10 0.99 2.52 3.439(8) 154.0 3_676
C1 H1B O2 0.99 2.21 3.174(7) 163.0 2_645
N3 H3C O4 0.89 2.04 2.924(6) 174.9 .
N1 H1C O4 0.89 2.19 3.042(6) 161.5 .
N1 H1C O4 0.89 2.19 3.042(6) 161.5 .
N3 H3C O4 0.89 2.04 2.924(6) 174.9 .
C1 H1B O2 0.99 2.21 3.174(7) 163.0 2_645
C2 H2B O10 0.99 2.52 3.439(8) 154.0 3_676
C3 H3A O12 0.99 2.51 3.206(7) 127.4 1_545
C4 H4A O3W 0.99 2.39 3.371(8) 173.3 2
C5 H5B O8 0.99 2.52 3.062(7) 114.2 .
C6 H6A O2 0.99 2.30 3.077(7) 134.8 .
C6 H6A O8 0.99 2.58 3.195(7) 120.3 .
C6 H6B O11 0.99 2.42 3.302(7) 148.0 2_645
C9 H9B O4W 0.99 2.43 3.401(8) 166.3 2
O5 H5C O3 0.84 1.73 2.565(5) 175.6 3_676
O8 H8C O2W 0.77(6) 1.84(6) 2.604(6) 172(7) 2_655
O1W H1WA O5W 0.85 1.83 2.677(6) 173.5 1_455
O1W H1WB O4W 0.85 2.02 2.855(6) 165.2 1_565
O2W H2WA O12 0.85 2.09 2.933(6) 175.2 3_676
O2W H2WB O9 0.85 1.86 2.684(6) 162.8 4_676
O3W H3WA O11 0.85 2.09 2.930(7) 170.3 1_545
O3W H3WB O9 0.85 1.87 2.711(5) 171.8 1_545
O4W H4WA O2W 0.85 2.30 3.086(6) 153.3 3_666
O4W H4WB O5 0.85 2.26 2.968(6) 141.3 3_566
O5W H5WB O3 0.85 1.94 2.759(5) 160.1 .

_refine_diff_density_max         0.765
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.188

_shelxl_version_number           2013-4



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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 1059020'
_audit_update_record             
;
2015-04-12 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48 N8 O26 P6 Tb2, 8(H2 O)'
_chemical_formula_sum            'C18 H64 N8 O34 P6 Tb2'
_chemical_formula_weight         1440.43

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.8448(8)
_cell_length_b                   13.1903(10)
_cell_length_c                   16.9763(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.512(2)
_cell_angle_gamma                90
_cell_volume                     2302.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2950
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.90

_exptl_crystal_description       sheet-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.367
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13397
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4421
_reflns_number_gt                3064
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0226P)²] 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         4421
_refine_ls_number_parameters     307
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.014
_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 0.12608(3) 1.05645(2) 0.10388(2) 0.00845(9) Uani 1 1 d . . . . .
P1 P -0.13316(16) 0.97095(12) 0.11402(10) 0.0092(4) Uani 1 1 d . . . . .
P2 P 0.16939(16) 0.81166(12) 0.02475(10) 0.0098(4) Uani 1 1 d . . . . .
P3 P 0.33985(17) 0.97647(13) 0.32079(10) 0.0133(4) Uani 1 1 d . . . . .
C1 C -0.0498(6) 0.6687(4) 0.1644(4) 0.0134(13) Uani 1 1 d . U . . .
H1A H -0.0136 0.6339 0.2185 0.016 Uiso 1 1 calc R U . . .
H1B H -0.1446 0.6557 0.1436 0.016 Uiso 1 1 calc R U . . .
C2 C 0.0131(6) 0.6273(5) 0.1034(4) 0.0151(15) Uani 1 1 d . . . . .
H2A H 0.0069 0.5524 0.1019 0.018 Uiso 1 1 calc R U . . .
H2B H -0.0333 0.6533 0.0470 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2388(6) 0.6017(4) 0.1959(4) 0.0129(14) Uani 1 1 d . . . . .
H3A H 0.2819 0.5478 0.1735 0.015 Uiso 1 1 calc R U . . .
H3B H 0.1904 0.5690 0.2297 0.015 Uiso 1 1 calc R U . . .
C4 C 0.3412(6) 0.6737(5) 0.2503(4) 0.0162(15) Uani 1 1 d . . . . .
H4A H 0.3823 0.6420 0.3053 0.019 Uiso 1 1 calc R U . . .
H4B H 0.4098 0.6854 0.2243 0.019 Uiso 1 1 calc R U . . .
C5 C 0.1782(6) 0.7584(5) 0.3028(4) 0.0122(14) Uani 1 1 d . U . . .
H5A H 0.1593 0.6849 0.3024 0.015 Uiso 1 1 calc R U . . .
H5B H 0.2139 0.7797 0.3616 0.015 Uiso 1 1 calc R U . . .
C6 C 0.0522(6) 0.8138(5) 0.2638(4) 0.0121(13) Uani 1 1 d . U . . .
H6A H 0.0714 0.8872 0.2635 0.015 Uiso 1 1 calc R U . . .
H6B H -0.0035 0.8042 0.2995 0.015 Uiso 1 1 calc R U . . .
C7 C -0.1500(6) 0.8412(4) 0.1469(4) 0.0120(13) Uani 1 1 d . U . . .
H7A H -0.1882 0.8435 0.1927 0.014 Uiso 1 1 calc R U . . .
H7B H -0.2118 0.8046 0.0999 0.014 Uiso 1 1 calc R U . . .
C8 C 0.1999(6) 0.6801(5) 0.0588(4) 0.0155(15) Uani 1 1 d . . . . .
H8A H 0.1583 0.6345 0.0116 0.019 Uiso 1 1 calc R U . . .
H8B H 0.2947 0.6670 0.0771 0.019 Uiso 1 1 calc R U . . .
C9 C 0.3876(6) 0.8474(4) 0.3073(4) 0.0127(14) Uani 1 1 d . . . . .
H9A H 0.4531 0.8500 0.2779 0.015 Uiso 1 1 d R U . . .
H9B H 0.4310 0.8185 0.3631 0.015 Uiso 1 1 d R U . . .
N1 N -0.0251(5) 0.7822(4) 0.1757(3) 0.0113(10) Uani 1 1 d . U . . .
H1C H 0.0220 0.8002 0.1428 0.014 Uiso 1 1 d R U . . .
N2 N 0.1488(5) 0.6576(4) 0.1276(3) 0.0139(13) Uani 1 1 d . . . . .
N3 N 0.2816(5) 0.7744(4) 0.2618(3) 0.0123(12) Uani 1 1 d . U . . .
H3C H 0.2379 0.8032 0.2052 0.015 Uiso 1 1 calc R U . . .
N4 N 0.1966(6) 1.2774(4) 0.1210(4) 0.0254(13) Uani 1 1 d . U . . .
O1 O -0.0909(4) 0.9623(3) 0.0363(2) 0.0092(9) Uani 1 1 d . . . . .
O2 O -0.0205(4) 1.0221(3) 0.1791(2) 0.0114(10) Uani 1 1 d . . . . .
O3 O -0.2654(4) 1.0177(3) 0.0994(2) 0.0144(10) Uani 1 1 d . . . . .
O4 O 0.1691(4) 0.8734(3) 0.1008(2) 0.0113(10) Uani 1 1 d . . . . .
O5 O 0.2955(4) 0.8334(3) 0.0009(2) 0.0143(10) Uani 1 1 d . . . . .
H5C H 0.2822 0.8826 -0.0321 0.021 Uiso 1 1 calc R U . . .
O6 O 0.0482(4) 0.8219(3) -0.0490(2) 0.0110(10) Uani 1 1 d . . . . .
O7 O 0.2547(4) 1.0146(3) 0.2382(2) 0.0162(10) Uani 1 1 d . . . . .
O8 O 0.2557(4) 0.9680(3) 0.3814(2) 0.0168(11) Uani 1 1 d . . . . .
H8C H 0.2835 1.0095 0.4206 0.025 Uiso 1 1 calc R U . . .
O9 O 0.4651(4) 1.0311(3) 0.3623(3) 0.0168(11) Uani 1 1 d . . . . .
O10 O 0.1977(4) 1.2383(3) 0.0543(3) 0.0195(11) Uani 1 1 d . . . . .
O11 O 0.1891(4) 1.2193(3) 0.1795(3) 0.0177(11) Uani 1 1 d . . . . .
O12 O 0.1991(5) 1.3712(4) 0.1303(3) 0.0357(12) Uani 1 1 d . U . . .
O1W O 0.3437(4) 1.0645(3) 0.1008(2) 0.0198(10) Uani 1 1 d . . . . .
H1WA H 0.4036 1.0206 0.1182 0.024 Uiso 1 1 d R U . . .
H1WB H 0.3547 1.0991 0.0612 0.024 Uiso 1 1 d R U . . .
O2W O 0.6545(4) 0.9342(4) 0.4794(2) 0.0256(11) Uani 1 1 d . . . . .
H2WA H 0.6055 0.9792 0.4495 0.031 Uiso 1 1 d R U . . .
H2WB H 0.6748 0.8896 0.4495 0.031 Uiso 1 1 d R U . . .
O3W O 0.5508(5) 0.7141(4) 0.4814(3) 0.0328(13) Uani 1 1 d . . . . .
H3WA H 0.5814 0.7724 0.4985 0.039 Uiso 1 1 d R U . . .
H3WB H 0.4812 0.7033 0.4925 0.039 Uiso 1 1 d R U . . .
O4W O 0.4527(4) 0.4402(4) 0.3381(3) 0.0265(11) Uani 1 1 d . . . . .
H4WA H 0.3936 0.4634 0.3562 0.032 Uiso 1 1 d R U . . .
H4WB H 0.4790 0.3854 0.3645 0.032 Uiso 1 1 d R U . . .
O5W O 0.4165(5) 0.2309(4) 0.3279(3) 0.0372(14) Uani 1 1 d . . . . .
H5WA H 0.3713 0.2238 0.2771 0.045 Uiso 1 1 d R U . . .
H5WB H 0.4492 0.1742 0.3485 0.045 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 2.300(4) 3_575 ?
Tb1 O7 2.330(4) . ?
Tb1 O2 2.377(4) . ?
Tb1 O1W 2.380(4) . ?
Tb1 O6 2.429(4) 3_575 ?
Tb1 O4 2.463(4) . ?
Tb1 O11 2.484(4) . ?
Tb1 O1 2.585(4) . ?
Tb1 O10 2.735(4) . ?
Tb1 Tb1 4.0013(7) 3_575 ?
P1 O3 1.507(4) . ?
P1 O2 1.520(4) . ?
P1 O1 1.533(4) . ?
P1 C7 1.827(6) . ?
P2 O6 1.506(4) . ?
P2 O4 1.528(4) . ?
P2 O5 1.571(4) . ?
P2 C8 1.826(6) . ?
P3 O7 1.500(4) . ?
P3 O9 1.501(4) . ?
P3 O8 1.582(4) . ?
P3 C9 1.815(6) . ?
C1 C2 1.511(8) . ?
C1 N1 1.521(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.453(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.457(7) . ?
C3 C4 1.529(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.517(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.505(8) . ?
C5 N3 1.511(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.523(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.503(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.473(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.511(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9901 . ?
N1 H1C 0.9001 . ?
N3 H3C 1.0000 . ?
N4 O12 1.246(7) . ?
N4 O10 1.247(6) . ?
N4 O11 1.277(6) . ?
O1 Tb1 2.300(4) 3_575 ?
O5 H5C 0.8400 . ?
O6 Tb1 2.429(4) 3_575 ?
O8 H8C 0.8400 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8510 . ?
O2W H2WA 0.8496 . ?
O2W H2WB 0.8513 . ?
O3W H3WA 0.8519 . ?
O3W H3WB 0.8460 . ?
O4W H4WA 0.8497 . ?
O4W H4WB 0.8497 . ?
O5W H5WA 0.8513 . ?
O5W H5WB 0.8547 . ?

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 O7 146.93(14) 3_575 . ?
O1 Tb1 O2 127.97(13) 3_575 . ?
O7 Tb1 O2 73.96(14) . . ?
O1 Tb1 O1W 79.75(14) 3_575 . ?
O7 Tb1 O1W 75.08(14) . . ?
O2 Tb1 O1W 149.02(14) . . ?
O1 Tb1 O6 79.68(13) 3_575 3_575 ?
O7 Tb1 O6 133.07(13) . 3_575 ?
O2 Tb1 O6 76.13(13) . 3_575 ?
O1W Tb1 O6 128.20(14) . 3_575 ?
O1 Tb1 O4 80.98(13) 3_575 . ?
O7 Tb1 O4 74.33(14) . . ?
O2 Tb1 O4 89.31(13) . . ?
O1W Tb1 O4 81.23(14) . . ?
O6 Tb1 O4 140.30(13) 3_575 . ?
O1 Tb1 O11 123.75(14) 3_575 . ?
O7 Tb1 O11 73.62(14) . . ?
O2 Tb1 O11 90.48(13) . . ?
O1W Tb1 O11 82.00(14) . . ?
O6 Tb1 O11 71.32(14) 3_575 . ?
O4 Tb1 O11 146.68(14) . . ?
O1 Tb1 O1 70.13(14) 3_575 . ?
O7 Tb1 O1 119.90(13) . . ?
O2 Tb1 O1 58.49(12) . . ?
O1W Tb1 O1 141.36(13) . . ?
O6 Tb1 O1 70.08(13) 3_575 . ?
O4 Tb1 O1 70.83(13) . . ?
O11 Tb1 O1 135.00(13) . . ?
O1 Tb1 O10 75.31(13) 3_575 . ?
O7 Tb1 O10 111.61(14) . . ?
O2 Tb1 O10 129.49(13) . . ?
O1W Tb1 O10 64.75(14) . . ?
O6 Tb1 O10 64.21(13) 3_575 . ?
O4 Tb1 O10 141.19(13) . . ?
O11 Tb1 O10 48.86(13) . . ?
O1 Tb1 O10 126.32(13) . . ?
O1 Tb1 Tb1 37.41(9) 3_575 3_575 ?
O7 Tb1 Tb1 143.49(10) . 3_575 ?
O2 Tb1 Tb1 90.92(10) . 3_575 ?
O1W Tb1 Tb1 113.72(10) . 3_575 ?
O6 Tb1 Tb1 71.15(9) 3_575 3_575 ?
O4 Tb1 Tb1 72.41(9) . 3_575 ?
O11 Tb1 Tb1 140.90(10) . 3_575 ?
O1 Tb1 Tb1 32.73(8) . 3_575 ?
O10 Tb1 Tb1 103.70(9) . 3_575 ?
O3 P1 O2 116.2(2) . . ?
O3 P1 O1 114.7(2) . . ?
O2 P1 O1 105.5(2) . . ?
O3 P1 C7 104.6(2) . . ?
O2 P1 C7 109.2(3) . . ?
O1 P1 C7 106.2(2) . . ?
O6 P2 O4 114.8(2) . . ?
O6 P2 O5 111.8(2) . . ?
O4 P2 O5 110.9(2) . . ?
O6 P2 C8 111.8(3) . . ?
O4 P2 C8 106.7(3) . . ?
O5 P2 C8 99.8(3) . . ?
O7 P3 O9 118.4(3) . . ?
O7 P3 O8 108.7(2) . . ?
O9 P3 O8 110.6(2) . . ?
O7 P3 C9 108.2(3) . . ?
O9 P3 C9 104.9(3) . . ?
O8 P3 C9 105.2(3) . . ?
C2 C1 N1 110.1(5) . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 110.0(5) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 109.9(5) . . ?
N2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 111.3(5) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 N3 115.6(5) . . ?
C6 C5 H5A 108.4 . . ?
N3 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N3 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 N1 116.0(5) . . ?
C5 C6 H6A 108.3 . . ?
N1 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
N1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N1 C7 P1 114.7(4) . . ?
N1 C7 H7A 108.6 . . ?
P1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
P1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 P2 111.5(4) . . ?
N2 C8 H8A 109.3 . . ?
P2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
P2 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 P3 117.5(4) . . ?
N3 C9 H9A 108.4 . . ?
P3 C9 H9A 108.0 . . ?
N3 C9 H9B 107.3 . . ?
P3 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C7 N1 C1 111.4(4) . . ?
C7 N1 C6 109.6(5) . . ?
C1 N1 C6 114.4(5) . . ?
C7 N1 H1C 107.0 . . ?
C1 N1 H1C 107.0 . . ?
C6 N1 H1C 107.0 . . ?
C2 N2 C3 116.6(5) . . ?
C2 N2 C8 115.7(5) . . ?
C3 N2 C8 114.0(5) . . ?
C9 N3 C5 114.1(5) . . ?
C9 N3 C4 109.7(4) . . ?
C5 N3 C4 110.2(4) . . ?
C9 N3 H3C 107.5 . . ?
C5 N3 H3C 107.5 . . ?
C4 N3 H3C 107.5 . . ?
O12 N4 O10 121.3(6) . . ?
O12 N4 O11 120.1(6) . . ?
O10 N4 O11 118.6(6) . . ?
P1 O1 Tb1 154.4(2) . 3_575 ?
P1 O1 Tb1 93.49(18) . . ?
Tb1 O1 Tb1 109.87(14) 3_575 . ?
P1 O2 Tb1 102.38(19) . . ?
P2 O4 Tb1 126.3(2) . . ?
P2 O5 H5C 109.5 . . ?
P2 O6 Tb1 138.2(2) . 3_575 ?
P3 O7 Tb1 173.6(3) . . ?
P3 O8 H8C 109.5 . . ?
N4 O10 Tb1 89.9(4) . . ?
N4 O11 Tb1 101.1(4) . . ?
Tb1 O1W H1WA 128.0 . . ?
Tb1 O1W H1WB 115.5 . . ?
H1WA O1W H1WB 110.8 . . ?
H2WA O2W H2WB 110.9 . . ?
H3WA O3W H3WB 110.8 . . ?
H4WA O4W H4WB 106.3 . . ?
H5WA O5W H5WB 110.4 . . ?

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
N1 C1 C2 N2 51.8(7) . . . . ?
N2 C3 C4 N3 39.9(7) . . . . ?
N3 C5 C6 N1 64.7(7) . . . . ?
O3 P1 C7 N1 -172.7(4) . . . . ?
O2 P1 C7 N1 -47.7(5) . . . . ?
O1 P1 C7 N1 65.6(5) . . . . ?
O6 P2 C8 N2 -96.1(5) . . . . ?
O4 P2 C8 N2 30.2(5) . . . . ?
O5 P2 C8 N2 145.6(4) . . . . ?
O7 P3 C9 N3 -49.1(5) . . . . ?
O9 P3 C9 N3 -176.4(4) . . . . ?
O8 P3 C9 N3 66.9(5) . . . . ?
P1 C7 N1 C1 -154.0(4) . . . . ?
P1 C7 N1 C6 78.3(5) . . . . ?
C2 C1 N1 C7 116.9(5) . . . . ?
C2 C1 N1 C6 -118.1(5) . . . . ?
C5 C6 N1 C7 177.9(5) . . . . ?
C5 C6 N1 C1 51.9(7) . . . . ?
C1 C2 N2 C3 77.5(6) . . . . ?
C1 C2 N2 C8 -144.2(5) . . . . ?
C4 C3 N2 C2 -142.4(5) . . . . ?
C4 C3 N2 C8 78.7(6) . . . . ?
P2 C8 N2 C2 86.4(6) . . . . ?
P2 C8 N2 C3 -134.2(5) . . . . ?
P3 C9 N3 C5 -60.5(6) . . . . ?
P3 C9 N3 C4 175.2(4) . . . . ?
C6 C5 N3 C9 102.4(6) . . . . ?
C6 C5 N3 C4 -133.7(5) . . . . ?
C3 C4 N3 C9 -173.5(5) . . . . ?
C3 C4 N3 C5 60.0(6) . . . . ?
O3 P1 O1 Tb1 -30.1(6) . . . 3_575 ?
O2 P1 O1 Tb1 -159.2(5) . . . 3_575 ?
C7 P1 O1 Tb1 84.9(6) . . . 3_575 ?
O3 P1 O1 Tb1 126.2(2) . . . . ?
O2 P1 O1 Tb1 -3.0(2) . . . . ?
C7 P1 O1 Tb1 -118.8(2) . . . . ?
O3 P1 O2 Tb1 -125.0(2) . . . . ?
O1 P1 O2 Tb1 3.3(2) . . . . ?
C7 P1 O2 Tb1 117.1(2) . . . . ?
O6 P2 O4 Tb1 -53.1(3) . . . . ?
O5 P2 O4 Tb1 74.8(3) . . . . ?
C8 P2 O4 Tb1 -177.5(3) . . . . ?
O4 P2 O6 Tb1 24.4(4) . . . 3_575 ?
O5 P2 O6 Tb1 -103.0(3) . . . 3_575 ?
C8 P2 O6 Tb1 146.1(3) . . . 3_575 ?
O12 N4 O10 Tb1 -166.1(6) . . . . ?
O11 N4 O10 Tb1 12.0(6) . . . . ?
O12 N4 O11 Tb1 164.6(5) . . . . ?
O10 N4 O11 Tb1 -13.5(6) . . . . ?

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
O5W H5WB O9 0.85 1.90 2.715(6) 158.3 1_545
O5W H5WA O11 0.85 2.14 2.917(7) 151.8 1_545
O4W H4WB O5W 0.85 2.18 2.785(7) 128.6 .
O4W H4WA O3 0.85 1.92 2.768(6) 177.8 2_545
O3W H3WB O5 0.85 2.12 2.958(6) 170.9 4_576
O3W H3WA O2W 0.85 2.33 3.118(7) 152.9 .
O2W H2WB O12 0.85 2.22 2.926(6) 139.9 2_645
O2W H2WB O10 0.85 2.44 3.187(6) 146.9 2_645
O2W H2WB N4 0.85 2.57 3.397(7) 162.9 2_645
O2W H2WA O9 0.85 1.88 2.685(6) 157.0 .
O1W H1WB O3W 0.85 2.08 2.856(6) 150.5 2_655
O1W H1WA O4W 0.85 1.84 2.681(6) 172.3 2_655
O8 H8C O2W 0.84 1.78 2.594(6) 163.8 3_676
O5 H5C O3 0.84 1.71 2.552(6) 176.2 3_575
N3 H3C O4 1.00 1.93 2.922(6) 172.5 .
N1 H1C O4 0.90 2.17 3.033(6) 160.5 .
C9 H9B O3W 0.99 2.44 3.411(8) 166.2 .
C6 H6B O11 0.99 2.43 3.305(7) 147.6 2_545
C6 H6A O8 0.99 2.57 3.193(7) 120.9 .
C6 H6A O2 0.99 2.30 3.085(7) 135.1 .
C5 H5B O8 0.99 2.53 3.069(7) 114.2 .
C4 H4B O5W 0.99 2.40 3.385(8) 173.1 2_655
C3 H3A O12 0.99 2.52 3.219(8) 127.4 1_545
C2 H2B O10 0.99 2.50 3.413(8) 153.7 3_575
C1 H1A O2 0.99 2.22 3.178(7) 162.4 2_545

_refine_diff_density_max         0.985
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.203

_shelxl_version_number           2013-4



