# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Eu4
_database_code_depnum_ccdc_archive 'CCDC 1835672'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-08-30 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            'C52 H42 Eu4 N4 O37'
_chemical_formula_weight         1922.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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.
;

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                   9.07320(10)
_cell_length_b                   26.0989(3)
_cell_length_c                   13.9595(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.8210(10)
_cell_angle_gamma                90
_cell_volume                     3209.91(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5719
_cell_measurement_theta_min      3.6450
_cell_measurement_theta_max      74.2500

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    28.452
_shelx_estimated_absorpt_T_min   0.066
_shelx_estimated_absorpt_T_max   0.074
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9644
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.674
_diffrn_reflns_theta_max         66.096
_diffrn_reflns_theta_full        66.096
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5547
_reflns_number_gt                4725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0196P)²+295.4103P] 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         5547
_refine_ls_number_parameters     457
_refine_ls_number_restraints     1290
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.2396
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      0.966
_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
Eu1 Eu 0.40624(6) 0.14625(2) 0.24332(4) 0.01365(12) Uani 1 1 d . . . . .
Eu2 Eu -0.09890(7) 0.09965(2) 0.27495(4) 0.01883(14) Uani 1 1 d . . . . .
O1 O -0.2134(8) 0.1802(3) 0.2396(5) 0.0279(10) Uani 1 1 d . U . . .
O2 O -0.4498(8) 0.1920(3) 0.1444(5) 0.0249(11) Uani 1 1 d . U . . .
O3 O -0.3398(7) 0.2666(3) 0.0389(5) 0.0204(9) Uani 1 1 d . U . . .
O4 O -0.4611(8) 0.3369(3) -0.1086(5) 0.0242(12) Uani 1 1 d . U . . .
O5 O -0.2289(8) 0.3479(3) -0.1347(5) 0.0290(11) Uani 1 1 d . U . . .
O6 O -0.2139(8) 0.2632(3) -0.2609(5) 0.0267(11) Uani 1 1 d . U . . .
O7 O 0.0142(8) 0.2758(3) -0.1696(5) 0.0238(10) Uani 1 1 d . U . . .
O8 O 0.0065(8) 0.1929(3) -0.0585(5) 0.0236(9) Uani 1 1 d . U . . .
O9 O 0.2104(8) 0.1510(3) 0.0976(5) 0.0258(12) Uani 1 1 d . U . . .
O10 O 0.0147(9) 0.1191(3) 0.1532(5) 0.0327(10) Uani 1 1 d . U . . .
O11 O 0.3158(8) 0.0643(3) 0.2708(5) 0.0295(11) Uani 1 1 d . U . . .
O12 O 0.1156(9) 0.0526(3) 0.3380(6) 0.0367(11) Uani 1 1 d . U . . .
O13 O 0.2551(8) -0.0276(3) 0.4445(6) 0.0319(10) Uani 1 1 d . U . . .
O14 O 0.4100(10) -0.1252(3) 0.6121(6) 0.0429(13) Uani 1 1 d . U . . .
O15 O 0.1782(9) -0.0879(3) 0.5824(6) 0.0416(13) Uani 1 1 d . U . . .
O16 O -0.2665(10) 0.0694(3) 0.1253(6) 0.0439(10) Uani 1 1 d . U . . .
O17 O -0.4153(10) 0.0890(3) 0.2013(6) 0.0442(11) Uani 1 1 d . U . . .
O18 O -0.1825(11) 0.0125(4) 0.2831(7) 0.0531(13) Uani 1 1 d . U . . .
O19 O -0.5000 0.0000 0.0000 0.0419(13) Uani 1 2 d S U P . .
C1 C -0.3085(12) 0.2025(4) 0.1681(7) 0.0256(10) Uani 1 1 d . U . . .
C2 C -0.2456(11) 0.2416(4) 0.1150(7) 0.0218(11) Uani 1 1 d . U . . .
C3 C -0.0995(12) 0.2564(4) 0.1235(7) 0.0237(10) Uani 1 1 d . U . . .
H3A H -0.0129 0.2450 0.1713 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1017(12) 0.2926(4) 0.0464(7) 0.0234(10) Uani 1 1 d . U . . .
H4A H -0.0175 0.3097 0.0315 0.028 Uiso 1 1 calc R U . . .
C5 C -0.2516(11) 0.2972(4) -0.0016(7) 0.0226(9) Uani 1 1 d . U . . .
C6 C -0.3213(12) 0.3283(4) -0.0890(7) 0.0228(11) Uani 1 1 d . U . . .
C7 C -0.1051(12) 0.2490(4) -0.1938(7) 0.0242(10) Uani 1 1 d . U . . .
C8 C -0.1160(12) 0.2028(4) -0.1350(7) 0.0252(11) Uani 1 1 d . U . . .
C9 C -0.2315(12) 0.1735(4) -0.1317(7) 0.0262(11) Uani 1 1 d . U . . .
H9A H -0.3275 0.1731 -0.1776 0.031 Uiso 1 1 calc R U . . .
C10 C -0.1844(12) 0.1417(4) -0.0439(7) 0.0272(10) Uani 1 1 d . U . . .
H10A H -0.2431 0.1173 -0.0186 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0376(12) 0.1548(4) -0.0068(7) 0.0251(10) Uani 1 1 d . U . . .
C12 C 0.0721(12) 0.1399(4) 0.0890(7) 0.0273(11) Uani 1 1 d . U . . .
C13 C 0.2466(13) 0.0406(5) 0.3255(9) 0.0337(11) Uani 1 1 d . U . . .
C14 C 0.3211(13) -0.0043(4) 0.3767(8) 0.0315(12) Uani 1 1 d . U . . .
C15 C 0.4505(13) -0.0282(4) 0.3754(9) 0.0338(12) Uani 1 1 d . U . . .
H15A H 0.5171 -0.0198 0.3345 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4712(14) -0.0680(5) 0.4450(9) 0.0367(12) Uani 1 1 d . U . . .
H16A H 0.5536 -0.0914 0.4611 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3505(13) -0.0659(5) 0.4837(9) 0.0345(12) Uani 1 1 d . U . . .
C18 C 0.3093(13) -0.0946(5) 0.5682(9) 0.0357(13) Uani 1 1 d . U . . .
C19 C -0.1979(11) 0.2242(4) 0.5367(7) 0.023(2) Uani 1 1 d . U . . .
H19A H -0.2231 0.1885 0.5482 0.034 Uiso 1 1 calc R U . . .
H19B H -0.1013 0.2333 0.5819 0.034 Uiso 1 1 calc R U . . .
H19C H -0.2782 0.2468 0.5482 0.034 Uiso 1 1 calc R U . . .
C20 C -0.1471(12) 0.2824(4) 0.4099(7) 0.024(2) Uani 1 1 d . U . . .
H20A H -0.1399 0.2839 0.3410 0.036 Uiso 1 1 calc R U . . .
H20B H -0.2266 0.3059 0.4196 0.036 Uiso 1 1 calc R U . . .
H20C H -0.0497 0.2925 0.4533 0.036 Uiso 1 1 calc R U . . .
C21 C -0.1242(16) -0.0256(5) 0.3268(10) 0.0450(15) Uani 1 1 d . U . . .
C22 C -0.087(2) -0.1162(6) 0.3595(13) 0.068(3) Uani 1 1 d . U . . .
H22A H -0.1163 -0.1470 0.3194 0.101 Uiso 1 1 calc R U . . .
H22B H 0.0241 -0.1148 0.3821 0.101 Uiso 1 1 calc R U . . .
H22C H -0.1316 -0.1172 0.4167 0.101 Uiso 1 1 calc R U . . .
C23 C -0.240(2) -0.0833(8) 0.2049(14) 0.086(3) Uani 1 1 d . U . . .
H23A H -0.2438 -0.1203 0.1929 0.129 Uiso 1 1 calc R U . . .
H23B H -0.3421 -0.0706 0.2033 0.129 Uiso 1 1 calc R U . . .
H23C H -0.2008 -0.0660 0.1537 0.129 Uiso 1 1 calc R U . . .
C24 C -0.4102(14) 0.0655(5) 0.1200(9) 0.0372(11) Uani 1 1 d . U . . .
C25 C -0.514(3) 0.0336(10) 0.0743(19) 0.0413(13) Uani 0.5 1 d . U P . .
C26 C -0.663(3) 0.0255(10) 0.0650(19) 0.0404(14) Uani 0.5 1 d . U P . .
H26A H -0.7205 0.0436 0.1035 0.048 Uiso 0.5 1 d R U P . .
C27 C -0.712(3) -0.0102(9) -0.0103(18) 0.0389(16) Uani 0.5 1 d . U P . .
H27A H -0.8154 -0.0206 -0.0378 0.047 Uiso 0.5 1 d R U P . .
C28 C -0.595(3) -0.0268(9) -0.0386(18) 0.0383(16) Uani 0.5 1 d . U P . .
N1 N -0.139(2) -0.0726(4) 0.3026(9) 0.084(6) Uani 1 1 d . . . . .
N2 N -0.1847(9) 0.2300(4) 0.4337(6) 0.024(2) Uani 1 1 d . . . . .
H2WA H -0.1116 0.2084 0.4232 0.029 Uiso 1 1 calc R U . . .
H2WB H -0.2741 0.2207 0.3922 0.029 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
Eu1 O5 2.330(8) 4_666 ?
Eu1 O11 2.355(7) . ?
Eu1 O14 2.355(8) 3_656 ?
Eu1 O9 2.363(6) . ?
Eu1 O17 2.377(9) 1_655 ?
Eu1 O2 2.429(7) 1_655 ?
Eu1 O7 2.450(7) 4_666 ?
Eu1 O6 2.596(7) 4_666 ?
Eu1 C7 2.880(11) 4_666 ?
Eu2 O10 2.246(8) . ?
Eu2 O12 2.292(8) . ?
Eu2 O15 2.294(9) 3_556 ?
Eu2 O1 2.344(7) . ?
Eu2 O16 2.405(8) . ?
Eu2 O18 2.409(10) . ?
Eu2 O4 2.446(7) 4_666 ?
Eu2 O17 2.822(9) . ?
Eu2 C18 3.233(13) 3_556 ?
Eu2 C24 3.245(12) . ?
O1 C1 1.292(12) . ?
O2 C1 1.275(13) . ?
O2 Eu1 2.429(7) 1_455 ?
O3 C5 1.347(13) . ?
O3 C2 1.360(11) . ?
O4 C6 1.252(12) . ?
O4 Eu2 2.446(7) 4_565 ?
O5 C6 1.276(13) . ?
O5 Eu1 2.330(8) 4_565 ?
O6 C7 1.244(12) . ?
O6 Eu1 2.596(7) 4_565 ?
O7 C7 1.266(12) . ?
O7 Eu1 2.450(7) 4_565 ?
O8 C11 1.344(13) . ?
O8 C8 1.369(11) . ?
O9 C12 1.265(13) . ?
O10 C12 1.262(14) . ?
O11 C13 1.260(14) . ?
O12 C13 1.281(15) . ?
O13 C17 1.350(13) . ?
O13 C14 1.376(14) . ?
O14 C18 1.257(14) . ?
O14 Eu1 2.355(8) 3_656 ?
O15 C18 1.264(15) . ?
O15 Eu2 2.294(9) 3_556 ?
O16 C24 1.292(16) . ?
O16 C28 1.89(3) 3_455 ?
O17 C24 1.301(16) . ?
O17 Eu1 2.377(9) 1_455 ?
O18 C21 1.220(16) . ?
O19 C28 1.14(2) 3_455 ?
O19 C28 1.14(2) . ?
O19 C25 1.39(3) . ?
O19 C25 1.39(3) 3_455 ?
O19 C27 1.92(3) . ?
O19 C27 1.92(3) 3_455 ?
C1 C2 1.456(15) . ?
C2 C3 1.359(15) . ?
C3 C4 1.428(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.475(13) . ?
C7 C8 1.475(15) . ?
C7 Eu1 2.881(11) 4_565 ?
C8 C9 1.307(15) . ?
C9 C10 1.458(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.353(15) . ?
C10 H10A 0.9500 . ?
C11 C12 1.514(13) . ?
C13 C14 1.454(16) . ?
C14 C15 1.333(17) . ?
C15 C16 1.405(16) . ?
C15 H15A 0.9500 . ?
C16 C17 1.333(18) . ?
C16 H16A 0.9500 . ?
C17 C18 1.516(17) . ?
C18 Eu2 3.233(13) 3_556 ?
C19 N2 1.478(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.467(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.270(17) . ?
C22 N1 1.403(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N1 1.48(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.30(3) . ?
C24 C28 1.53(3) 3_455 ?
C25 C28 1.22(4) 3_455 ?
C25 C26 1.34(4) . ?
C26 C27 1.40(3) . ?
C26 H26A 0.9601 . ?
C27 C28 1.30(4) . ?
C27 H27A 0.9599 . ?
C28 C25 1.22(4) 3_455 ?
C28 C24 1.53(3) 3_455 ?
C28 O16 1.89(3) 3_455 ?
N2 H2WA 0.9100 . ?
N2 H2WB 0.9100 . ?

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
O5 Eu1 O11 71.1(3) 4_666 . ?
O5 Eu1 O14 77.1(3) 4_666 3_656 ?
O11 Eu1 O14 81.4(3) . 3_656 ?
O5 Eu1 O9 102.0(3) 4_666 . ?
O11 Eu1 O9 88.2(2) . . ?
O14 Eu1 O9 169.3(3) 3_656 . ?
O5 Eu1 O17 136.9(3) 4_666 1_655 ?
O11 Eu1 O17 75.7(3) . 1_655 ?
O14 Eu1 O17 71.4(3) 3_656 1_655 ?
O9 Eu1 O17 103.7(3) . 1_655 ?
O5 Eu1 O2 146.3(3) 4_666 1_655 ?
O11 Eu1 O2 142.6(3) . 1_655 ?
O14 Eu1 O2 103.6(3) 3_656 1_655 ?
O9 Eu1 O2 83.1(2) . 1_655 ?
O17 Eu1 O2 71.2(3) 1_655 1_655 ?
O5 Eu1 O7 78.5(3) 4_666 4_666 ?
O11 Eu1 O7 141.8(2) . 4_666 ?
O14 Eu1 O7 69.6(3) 3_656 4_666 ?
O9 Eu1 O7 120.8(2) . 4_666 ?
O17 Eu1 O7 115.4(3) 1_655 4_666 ?
O2 Eu1 O7 70.7(2) 1_655 4_666 ?
O5 Eu1 O6 70.5(3) 4_666 4_666 ?
O11 Eu1 O6 132.0(3) . 4_666 ?
O14 Eu1 O6 116.1(3) 3_656 4_666 ?
O9 Eu1 O6 73.0(2) . 4_666 ?
O17 Eu1 O6 150.8(3) 1_655 4_666 ?
O2 Eu1 O6 79.6(2) 1_655 4_666 ?
O7 Eu1 O6 51.1(2) 4_666 4_666 ?
O5 Eu1 C7 69.6(3) 4_666 4_666 ?
O11 Eu1 C7 140.6(3) . 4_666 ?
O14 Eu1 C7 91.7(3) 3_656 4_666 ?
O9 Eu1 C7 97.9(3) . 4_666 ?
O17 Eu1 C7 138.4(3) 1_655 4_666 ?
O2 Eu1 C7 76.7(3) 1_655 4_666 ?
O7 Eu1 C7 25.9(3) 4_666 4_666 ?
O6 Eu1 C7 25.6(2) 4_666 4_666 ?
O10 Eu2 O12 84.9(3) . . ?
O10 Eu2 O15 169.4(3) . 3_556 ?
O12 Eu2 O15 90.5(3) . 3_556 ?
O10 Eu2 O1 84.2(3) . . ?
O12 Eu2 O1 148.7(3) . . ?
O15 Eu2 O1 95.0(3) 3_556 . ?
O10 Eu2 O16 74.1(3) . . ?
O12 Eu2 O16 117.4(3) . . ?
O15 Eu2 O16 116.5(3) 3_556 . ?
O1 Eu2 O16 87.4(3) . . ?
O10 Eu2 O18 117.1(3) . . ?
O12 Eu2 O18 74.0(3) . . ?
O15 Eu2 O18 70.4(3) 3_556 . ?
O1 Eu2 O18 136.7(3) . . ?
O16 Eu2 O18 65.8(3) . . ?
O10 Eu2 O4 95.5(3) . 4_666 ?
O12 Eu2 O4 81.7(3) . 4_666 ?
O15 Eu2 O4 74.3(3) 3_556 4_666 ?
O1 Eu2 O4 70.3(2) . 4_666 ?
O16 Eu2 O4 156.5(3) . 4_666 ?
O18 Eu2 O4 136.5(3) . 4_666 ?
O10 Eu2 O17 110.9(3) . . ?
O12 Eu2 O17 141.6(3) . . ?
O15 Eu2 O17 78.5(3) 3_556 . ?
O1 Eu2 O17 69.5(3) . . ?
O16 Eu2 O17 43.5(3) . . ?
O18 Eu2 O17 67.7(3) . . ?
O4 Eu2 O17 128.5(3) 4_666 . ?
O10 Eu2 C18 166.8(3) . 3_556 ?
O12 Eu2 C18 107.6(3) . 3_556 ?
O15 Eu2 C18 17.9(3) 3_556 3_556 ?
O1 Eu2 C18 82.8(3) . 3_556 ?
O16 Eu2 C18 102.8(3) . 3_556 ?
O18 Eu2 C18 71.7(3) . 3_556 ?
O4 Eu2 C18 82.4(3) 4_666 3_556 ?
O17 Eu2 C18 61.9(3) . 3_556 ?
O10 Eu2 C24 92.4(3) . . ?
O12 Eu2 C24 129.3(3) . . ?
O15 Eu2 C24 98.0(3) 3_556 . ?
O1 Eu2 C24 80.5(3) . . ?
O16 Eu2 C24 20.2(3) . . ?
O18 Eu2 C24 62.5(3) . . ?
O4 Eu2 C24 148.7(3) 4_666 . ?
O17 Eu2 C24 23.5(3) . . ?
C18 Eu2 C24 83.1(3) 3_556 . ?
C1 O1 Eu2 138.4(7) . . ?
C1 O2 Eu1 127.0(6) . 1_455 ?
C5 O3 C2 106.7(7) . . ?
C6 O4 Eu2 126.6(7) . 4_565 ?
C6 O5 Eu1 156.2(7) . 4_565 ?
C7 O6 Eu1 90.1(6) . 4_565 ?
C7 O7 Eu1 96.4(6) . 4_565 ?
C11 O8 C8 105.6(8) . . ?
C12 O9 Eu1 126.5(6) . . ?
C12 O10 Eu2 167.6(8) . . ?
C13 O11 Eu1 142.0(8) . . ?
C13 O12 Eu2 144.0(7) . . ?
C17 O13 C14 105.3(9) . . ?
C18 O14 Eu1 148.1(8) . 3_656 ?
C18 O15 Eu2 128.3(7) . 3_556 ?
C24 O16 C28 53.7(11) . 3_455 ?
C24 O16 Eu2 119.7(8) . . ?
C28 O16 Eu2 159.7(9) 3_455 . ?
C24 O17 Eu1 132.8(8) . 1_455 ?
C24 O17 Eu2 96.8(7) . . ?
Eu1 O17 Eu2 122.8(3) 1_455 . ?
C21 O18 Eu2 133.6(9) . . ?
C28 O19 C28 180(2) 3_455 . ?
C28 O19 C25 56.6(18) 3_455 . ?
C28 O19 C25 123.4(18) . . ?
C28 O19 C25 123.4(18) 3_455 3_455 ?
C28 O19 C25 56.6(18) . 3_455 ?
C25 O19 C25 180.0 . 3_455 ?
C28 O19 C27 138.9(16) 3_455 . ?
C28 O19 C27 41.1(16) . . ?
C25 O19 C27 82.9(13) . . ?
C25 O19 C27 97.1(13) 3_455 . ?
C28 O19 C27 41.1(16) 3_455 3_455 ?
C28 O19 C27 138.9(16) . 3_455 ?
C25 O19 C27 97.1(13) . 3_455 ?
C25 O19 C27 82.9(13) 3_455 3_455 ?
C27 O19 C27 180.0 . 3_455 ?
O2 C1 O1 123.3(10) . . ?
O2 C1 C2 120.7(9) . . ?
O1 C1 C2 116.0(9) . . ?
C3 C2 O3 110.4(9) . . ?
C3 C2 C1 130.4(9) . . ?
O3 C2 C1 119.0(9) . . ?
C2 C3 C4 106.6(9) . . ?
C2 C3 H3A 126.7 . . ?
C4 C3 H3A 126.7 . . ?
C5 C4 C3 105.1(9) . . ?
C5 C4 H4A 127.5 . . ?
C3 C4 H4A 127.5 . . ?
O3 C5 C4 111.3(8) . . ?
O3 C5 C6 119.5(8) . . ?
C4 C5 C6 129.2(10) . . ?
O4 C6 O5 124.8(9) . . ?
O4 C6 C5 119.4(10) . . ?
O5 C6 C5 115.5(9) . . ?
O6 C7 O7 120.7(9) . . ?
O6 C7 C8 121.1(9) . . ?
O7 C7 C8 118.1(8) . . ?
O6 C7 Eu1 64.3(6) . 4_565 ?
O7 C7 Eu1 57.7(5) . 4_565 ?
C8 C7 Eu1 163.2(8) . 4_565 ?
C9 C8 O8 111.7(9) . . ?
C9 C8 C7 131.2(9) . . ?
O8 C8 C7 116.0(9) . . ?
C8 C9 C10 106.6(9) . . ?
C8 C9 H9A 126.7 . . ?
C10 C9 H9A 126.7 . . ?
C11 C10 C9 104.0(9) . . ?
C11 C10 H10A 128.0 . . ?
C9 C10 H10A 128.0 . . ?
O8 C11 C10 112.0(9) . . ?
O8 C11 C12 116.5(9) . . ?
C10 C11 C12 130.7(10) . . ?
O10 C12 O9 126.8(9) . . ?
O10 C12 C11 116.2(9) . . ?
O9 C12 C11 116.9(9) . . ?
O11 C13 O12 125.2(10) . . ?
O11 C13 C14 116.9(11) . . ?
O12 C13 C14 117.9(11) . . ?
C15 C14 O13 109.5(10) . . ?
C15 C14 C13 132.7(11) . . ?
O13 C14 C13 117.8(10) . . ?
C14 C15 C16 107.9(11) . . ?
C14 C15 H15A 126.0 . . ?
C16 C15 H15A 126.0 . . ?
C17 C16 C15 105.3(11) . . ?
C17 C16 H16A 127.3 . . ?
C15 C16 H16A 127.3 . . ?
C16 C17 O13 112.0(10) . . ?
C16 C17 C18 132.4(11) . . ?
O13 C17 C18 115.3(10) . . ?
O14 C18 O15 127.8(11) . . ?
O14 C18 C17 114.0(11) . . ?
O15 C18 C17 118.0(10) . . ?
O14 C18 Eu2 97.0(8) . 3_556 ?
O15 C18 Eu2 33.9(5) . 3_556 ?
C17 C18 Eu2 147.3(8) . 3_556 ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O18 C21 N1 130.5(13) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O16 C24 O17 99.2(10) . . ?
O16 C24 C25 132.6(17) . . ?
O17 C24 C25 123.9(17) . . ?
O16 C24 C28 83.4(13) . 3_455 ?
O17 C24 C28 166.7(14) . 3_455 ?
C25 C24 C28 50.1(16) . 3_455 ?
O16 C24 Eu2 40.1(6) . . ?
O17 C24 Eu2 59.7(6) . . ?
C25 C24 Eu2 155.8(13) . . ?
C28 C24 Eu2 120.1(11) 3_455 . ?
C28 C25 C24 75(2) 3_455 . ?
C28 C25 C26 146(3) 3_455 . ?
C24 C25 C26 138(3) . . ?
C28 C25 O19 51.4(16) 3_455 . ?
C24 C25 O19 126(2) . . ?
C26 C25 O19 95.5(19) . . ?
C25 C26 C27 108(3) . . ?
C25 C26 H26A 122.7 . . ?
C27 C26 H26A 128.9 . . ?
C28 C27 C26 108(2) . . ?
C28 C27 O19 35.3(13) . . ?
C26 C27 O19 73.3(16) . . ?
C28 C27 H27A 125.2 . . ?
C26 C27 H27A 126.7 . . ?
O19 C27 H27A 159.1 . . ?
O19 C28 C25 71.9(19) . 3_455 ?
O19 C28 C27 104(2) . . ?
C25 C28 C27 168(3) 3_455 . ?
O19 C28 C24 127(2) . 3_455 ?
C25 C28 C24 55.2(17) 3_455 3_455 ?
C27 C28 C24 128(2) . 3_455 ?
O19 C28 O16 168(2) . 3_455 ?
C25 C28 O16 97.6(19) 3_455 3_455 ?
C27 C28 O16 85.4(17) . 3_455 ?
C24 C28 O16 42.9(8) 3_455 3_455 ?
C21 N1 C22 129.2(13) . . ?
C21 N1 C23 115.5(13) . . ?
C22 N1 C23 114.8(13) . . ?
C20 N2 C19 113.2(8) . . ?
C20 N2 H2WA 108.9 . . ?
C19 N2 H2WA 108.9 . . ?
C20 N2 H2WB 108.9 . . ?
C19 N2 H2WB 108.9 . . ?
H2WA N2 H2WB 107.7 . . ?

_refine_diff_density_max         4.210
_refine_diff_density_min         -3.254
_refine_diff_density_rms         0.370


# 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 0.109 0.947 0.169 33 13 ' '
2 0.391 0.447 0.331 33 10 ' '
3 0.609 0.553 0.669 33 11 ' '
4 0.890 0.053 0.830 33 12 ' '
_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_Tb4
_database_code_depnum_ccdc_archive 'CCDC 1835674'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H56 N4 O74 Tb8), 2(C2 H8 N)'
_chemical_formula_sum            'C52 H44 N4 O37 Tb4'
_chemical_formula_weight         1952.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.0774(2)
_cell_length_b                   25.9711(5)
_cell_length_c                   13.9493(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.844(2)
_cell_angle_gamma                90
_cell_volume                     3193.01(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3840
_cell_measurement_theta_min      3.6610
_shelx_estimated_absorpt_T_max   0.116
_shelx_estimated_absorpt_T_min   0.108
_exptl_absorpt_coefficient_mu    22.264
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10196
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.994
_diffrn_reflns_theta_max         65.994
_diffrn_reflns_theta_min         4.717
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4713
_reflns_number_total             5525
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.814
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     1280
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+8.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-N1
 1.48 with sigma of 0.02
 C28A-N1
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C28A \\sim O1 \\sim O2 \\sim O3 \\sim O4
\\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12
\\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O16A \\sim O17 \\sim O17A \\sim
O18 \\sim O19: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C28) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(O12) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C28) = Uanis(C28A)
4. Others
 Sof(O16A)=Sof(O17A)=1-FVAR(1)
 Sof(O16)=Sof(O17)=FVAR(1)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Fixed Sof: C20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5)
5.a Riding coordinates:
 C21(H21), C22(H22)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C15(H15), C16(H16), C26(H26)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.90729(5) 0.14624(2) 0.74442(3) 0.01586(18) Uani 1 1 d . . . . .
Tb2 Tb 1.40084(6) 0.10022(2) 0.77505(3) 0.01846(18) Uani 1 1 d . . . . .
O1 O 0.5174(8) 0.1184(3) 0.6548(5) 0.0338(14) Uani 1 1 d . U . . .
O2 O 0.7108(7) 0.1509(2) 0.6005(4) 0.0230(12) Uani 1 1 d . U . . .
O3 O 0.5098(7) 0.1928(2) 0.4421(4) 0.0222(11) Uani 1 1 d . U . . .
O4 O 0.5168(6) 0.2767(3) 0.3316(4) 0.0244(12) Uani 1 1 d . U . . .
O5 O 0.2876(7) 0.2629(3) 0.2397(4) 0.0266(13) Uani 1 1 d . U . . .
O6 O 1.0416(6) 0.3364(2) 0.3898(4) 0.0202(11) Uani 1 1 d . U . . .
O7 O 1.2716(8) 0.3469(3) 0.3642(5) 0.0324(14) Uani 1 1 d . U . . .
O8 O 1.1589(6) 0.2664(2) 0.5388(4) 0.0141(10) Uani 1 1 d . U . . .
O9 O 1.0506(6) 0.1923(2) 0.6458(4) 0.0175(10) Uani 1 1 d . U . . .
O10 O 1.2832(6) 0.1800(2) 0.7406(4) 0.0203(11) Uani 1 1 d . U . . .
O11 O 1.6164(8) 0.0543(3) 0.8390(5) 0.0370(14) Uani 1 1 d . U . . .
O12 O 1.8140(8) 0.0650(2) 0.7707(5) 0.0314(13) Uani 1 1 d . U . . .
O13 O 1.7537(7) -0.0273(3) 0.9441(5) 0.0310(12) Uani 1 1 d . U . . .
O14 O 1.6802(8) -0.0885(3) 1.0818(6) 0.0404(15) Uani 1 1 d . U . . .
O15 O 1.9104(9) -0.1239(3) 1.1155(7) 0.0554(18) Uani 1 1 d . U . . .
O16 O 0.9559(14) 0.0822(5) 0.6239(9) 0.0235(17) Uani 0.474(9) 1 d . U . A 1
O16A O 1.0825(13) 0.0898(4) 0.7038(9) 0.0234(16) Uani 0.526(9) 1 d . U . A 2
O17 O 1.2067(16) 0.0873(6) 0.6519(11) 0.0289(18) Uani 0.474(9) 1 d . U . A 1
O17A O 1.2415(14) 0.0644(5) 0.6196(10) 0.0300(17) Uani 0.526(9) 1 d . U . A 2
O18 O 1.0000 0.0000 0.5000 0.0358(16) Uani 1 2 d S TU P . .
O19 O 1.3175(10) 0.0127(3) 0.7809(7) 0.0560(16) Uani 1 1 d . U . . .
C1 C 1.1792(9) 0.3283(3) 0.4097(6) 0.0169(14) Uani 1 1 d . U . . .
C2 C 1.2510(9) 0.2970(3) 0.4978(6) 0.0164(13) Uani 1 1 d . U . . .
C3 C 1.3962(9) 0.2919(3) 0.5468(6) 0.0201(14) Uani 1 1 d . U . . .
H3 H 1.4808 0.3088 0.5320 0.024 Uiso 1 1 calc R . . . .
C4 C 1.4005(9) 0.2564(3) 0.6250(6) 0.0177(14) Uani 1 1 d . U . . .
H4 H 1.4875 0.2455 0.6734 0.021 Uiso 1 1 calc R . . . .
C5 C 1.2546(9) 0.2411(3) 0.6164(6) 0.0139(13) Uani 1 1 d . U . . .
C6 C 1.1892(9) 0.2016(3) 0.6715(6) 0.0162(12) Uani 1 1 d . U . . .
C7 C 0.3980(10) 0.2490(4) 0.3071(6) 0.0242(15) Uani 1 1 d . U . . .
C8 C 0.3854(10) 0.2033(4) 0.3655(6) 0.0237(15) Uani 1 1 d . U . . .
C9 C 0.2691(10) 0.1723(4) 0.3713(7) 0.0256(15) Uani 1 1 d . U . . .
H9 H 0.1720 0.1712 0.3266 0.031 Uiso 1 1 calc R . . . .
C10 C 0.3195(11) 0.1414(4) 0.4574(7) 0.0279(15) Uani 1 1 d . U . . .
H10 H 0.2619 0.1163 0.4821 0.033 Uiso 1 1 calc R . . . .
C11 C 0.4630(10) 0.1546(4) 0.4964(6) 0.0236(15) Uani 1 1 d . U . . .
C12 C 0.5745(10) 0.1396(3) 0.5899(6) 0.0207(14) Uani 1 1 d . U . . .
C13 C 1.7432(11) 0.0418(4) 0.8253(8) 0.0320(16) Uani 1 1 d . U . . .
C14 C 1.8195(11) -0.0038(4) 0.8763(8) 0.0327(16) Uani 1 1 d . U . . .
C15 C 1.9497(11) -0.0284(4) 0.8751(8) 0.0375(16) Uani 1 1 d . U . . .
H15 H 2.0159 -0.0206 0.8336 0.045 Uiso 1 1 calc R . . . .
C16 C 1.9703(11) -0.0682(4) 0.9471(9) 0.0390(17) Uani 1 1 d . U . . .
H16 H 2.0531 -0.0914 0.9642 0.047 Uiso 1 1 calc R . . . .
C17 C 1.8492(11) -0.0661(4) 0.9857(8) 0.0356(16) Uani 1 1 d . U . . .
C18 C 1.8101(11) -0.0942(4) 1.0681(9) 0.0378(18) Uani 1 1 d . U . . .
C19 C 1.0948(10) 0.0665(3) 0.6219(7) 0.0258(14) Uani 1 1 d . U . . .
C20 C 1.091(2) 0.0267(7) 0.5373(14) 0.0281(19) Uani 0.5 1 d . U . A 1
C21 C 1.210(2) 0.0090(7) 0.5091(15) 0.032(2) Uani 0.5 1 d . U . A 1
H21 H 1.3105 0.0187 0.5333 0.038 Uiso 0.5 1 d R . . A 1
C22 C 1.156(2) -0.0270(7) 0.4340(14) 0.027(2) Uani 0.5 1 d . U . A 1
H22 H 1.2082 -0.0459 0.3929 0.032 Uiso 0.5 1 d R . . A 1
C23 C 1.011(2) -0.0322(7) 0.4291(14) 0.027(2) Uani 0.5 1 d . U . A 1
C24 C 1.3012(9) 0.2237(3) 1.0376(6) 0.0184(17) Uani 1 1 d . U . . .
H24A H 1.2682 0.1885 1.0468 0.028 Uiso 1 1 calc GR . . . .
H24B H 1.2265 0.2482 1.0510 0.028 Uiso 1 1 calc GR . . . .
H24C H 1.3999 0.2300 1.0832 0.028 Uiso 1 1 calc GR . . . .
C25 C 1.3528(11) 0.2836(4) 0.9098(6) 0.0259(19) Uani 1 1 d . U . . .
H25A H 1.3494 0.2858 0.8392 0.039 Uiso 1 1 calc GR . . . .
H25B H 1.4548 0.2925 0.9482 0.039 Uiso 1 1 calc GR . . . .
H25C H 1.2789 0.3076 0.9259 0.039 Uiso 1 1 calc GR . . . .
C26 C 1.3766(13) -0.0254(4) 0.8275(9) 0.043(2) Uani 1 1 d . U . . .
H26 H 1.4380 -0.0189 0.8917 0.052 Uiso 1 1 calc R . . . .
C27 C 1.4105(18) -0.1155(6) 0.8629(12) 0.078(4) Uani 1 1 d . U . . .
H27A H 1.4968 -0.1325 0.8454 0.116 Uiso 1 1 calc GR . . . .
H27B H 1.3257 -0.1397 0.8547 0.116 Uiso 1 1 calc GR . . . .
H27C H 1.4402 -0.1040 0.9318 0.116 Uiso 1 1 calc GR . . . .
C28 C 1.352(3) -0.0837(10) 0.6933(14) 0.072(4) Uani 0.57(2) 1 d D U . B 1
H28A H 1.2955 -0.0558 0.6530 0.107 Uiso 0.57(2) 1 calc GR . . B 1
H28B H 1.2972 -0.1162 0.6760 0.107 Uiso 0.57(2) 1 calc GR . . B 1
H28C H 1.4531 -0.0864 0.6808 0.107 Uiso 0.57(2) 1 calc GR . . B 1
C28A C 1.225(4) -0.0836(13) 0.718(2) 0.072(4) Uani 0.43(2) 1 d D U . B 2
H28D H 1.2185 -0.0588 0.6645 0.107 Uiso 0.43(2) 1 calc GR . . B 2
H28E H 1.1342 -0.0809 0.7443 0.107 Uiso 0.43(2) 1 calc GR . . B 2
H28F H 1.2321 -0.1186 0.6932 0.107 Uiso 0.43(2) 1 calc GR . . B 2
N1 N 1.3655(16) -0.0723(4) 0.8004(9) 0.072(3) Uani 1 1 d D U . . .
N2 N 1.3151(8) 0.2302(3) 0.9344(6) 0.0253(17) Uani 1 1 d . . . . .
H2A H 1.2260 0.2208 0.8926 0.030 Uiso 1 1 calc R . . . .
H2B H 1.3884 0.2086 0.9238 0.030 Uiso 1 1 calc R . . . .


_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 O2 2.348(6) . ?
Tb1 O4 2.428(6) 4_666 ?
Tb1 O5 2.592(7) 4_666 ?
Tb1 O7 2.307(6) 4_566 ?
Tb1 O9 2.423(5) . ?
Tb1 O12 2.335(6) 1_455 ?
Tb1 O15 2.312(7) 3_857 ?
Tb1 O16 2.478(13) . ?
Tb1 O16A 2.330(12) . ?
Tb1 C7 2.865(9) 4_666 ?
Tb2 O1 2.237(7) 1_655 ?
Tb2 O6 2.433(6) 4_666 ?
Tb2 O10 2.329(6) . ?
Tb2 O11 2.283(6) . ?
Tb2 O14 2.307(7) 3_857 ?
Tb2 O16A 2.835(12) . ?
Tb2 O17 2.173(13) . ?
Tb2 O17A 2.483(13) . ?
Tb2 O19 2.404(8) . ?
O1 Tb2 2.237(7) 1_455 ?
O1 C12 1.272(11) . ?
O2 C12 1.245(11) . ?
O3 C8 1.384(10) . ?
O3 C11 1.376(10) . ?
O4 Tb1 2.428(6) 4_565 ?
O4 C7 1.273(11) . ?
O5 Tb1 2.592(7) 4_565 ?
O5 C7 1.252(10) . ?
O6 Tb2 2.434(6) 4_565 ?
O6 C1 1.231(10) . ?
O7 Tb1 2.307(6) 4_665 ?
O7 C1 1.263(10) . ?
O8 C2 1.374(9) . ?
O8 C5 1.381(9) . ?
O9 C6 1.247(10) . ?
O10 C6 1.256(10) . ?
O11 C13 1.253(11) . ?
O12 Tb1 2.335(6) 1_655 ?
O12 C13 1.261(11) . ?
O13 C14 1.377(11) . ?
O13 C17 1.366(11) . ?
O14 Tb2 2.307(7) 3_857 ?
O14 C18 1.248(13) . ?
O15 Tb1 2.312(7) 3_857 ?
O15 C18 1.254(12) . ?
O16 C19 1.331(16) . ?
O16 C22 1.83(2) 3_756 ?
O16 C23 1.56(2) 3_756 ?
O16A C19 1.321(14) . ?
O17 C19 1.138(16) . ?
O17A C19 1.341(16) . ?
O18 C20 1.106(19) 3_756 ?
O18 C20 1.106(19) . ?
O18 C21 1.89(2) 3_756 ?
O18 C21 1.89(2) . ?
O18 C23 1.317(18) . ?
O18 C23 1.317(18) 3_756 ?
O19 C26 1.234(13) . ?
C1 C2 1.487(11) . ?
C2 C3 1.338(11) . ?
C3 C4 1.422(11) . ?
C4 C5 1.360(11) . ?
C5 C6 1.488(11) . ?
C7 Tb1 2.865(9) 4_565 ?
C7 C8 1.458(12) . ?
C8 C9 1.346(13) . ?
C9 C10 1.427(12) . ?
C10 C11 1.331(13) . ?
C11 C12 1.498(11) . ?
C13 C14 1.467(12) . ?
C14 C15 1.348(13) . ?
C15 C16 1.420(13) . ?
C16 C17 1.336(14) . ?
C17 C18 1.474(13) . ?
C19 C20 1.56(2) . ?
C19 C23 1.38(2) 3_756 ?
C20 C21 1.32(3) . ?
C20 C23 1.14(3) 3_756 ?
C21 C22 1.40(3) . ?
C22 O16 1.83(2) 3_756 ?
C22 C23 1.30(3) . ?
C23 O16 1.56(2) 3_756 ?
C23 C19 1.38(2) 3_756 ?
C23 C20 1.14(3) 3_756 ?
C24 N2 1.485(11) . ?
C25 N2 1.487(12) . ?
C26 N1 1.270(15) . ?
C27 N1 1.420(16) . ?
C28 N1 1.499(17) . ?
C28A N1 1.526(18) . ?

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
O2 Tb1 O4 121.4(2) . 4_666 ?
O2 Tb1 O5 72.7(2) . 4_666 ?
O2 Tb1 O9 83.7(2) . . ?
O2 Tb1 O16 71.2(3) . . ?
O2 Tb1 C7 98.0(2) . 4_666 ?
O4 Tb1 O5 51.74(19) 4_666 4_666 ?
O4 Tb1 O16 140.8(3) 4_666 . ?
O4 Tb1 C7 26.2(2) 4_666 4_666 ?
O5 Tb1 C7 25.9(2) 4_666 4_666 ?
O7 Tb1 O2 100.8(2) 4_566 . ?
O7 Tb1 O4 78.4(2) 4_566 4_666 ?
O7 Tb1 O5 69.8(2) 4_566 4_666 ?
O7 Tb1 O9 145.6(2) 4_566 . ?
O7 Tb1 O12 71.3(2) 4_566 1_455 ?
O7 Tb1 O15 78.8(3) 4_566 3_857 ?
O7 Tb1 O16 139.1(3) 4_566 . ?
O7 Tb1 O16A 137.6(4) 4_566 . ?
O7 Tb1 C7 69.3(3) 4_566 4_666 ?
O9 Tb1 O4 70.5(2) . 4_666 ?
O9 Tb1 O5 79.3(2) . 4_666 ?
O9 Tb1 O16 74.9(3) . . ?
O9 Tb1 C7 76.3(2) . 4_666 ?
O12 Tb1 O2 87.2(2) 1_455 . ?
O12 Tb1 O4 141.9(2) 1_455 4_666 ?
O12 Tb1 O5 131.4(2) 1_455 4_666 ?
O12 Tb1 O9 143.1(2) 1_455 . ?
O12 Tb1 O16 68.3(3) 1_455 . ?
O12 Tb1 C7 140.5(2) 1_455 4_666 ?
O15 Tb1 O2 168.3(3) 3_857 . ?
O15 Tb1 O4 70.1(3) 3_857 4_666 ?
O15 Tb1 O5 117.4(3) 3_857 4_666 ?
O15 Tb1 O9 103.4(2) 3_857 . ?
O15 Tb1 O12 81.6(3) 3_857 1_455 ?
O15 Tb1 O16 101.4(4) 3_857 . ?
O15 Tb1 O16A 69.8(4) 3_857 . ?
O15 Tb1 C7 92.8(3) 3_857 4_666 ?
O16 Tb1 O5 137.3(3) . 4_666 ?
O16 Tb1 C7 150.1(4) . 4_666 ?
O16A Tb1 O2 104.3(3) . . ?
O16A Tb1 O4 114.8(3) . 4_666 ?
O16A Tb1 O5 150.8(3) . 4_666 ?
O16A Tb1 O9 71.5(3) . . ?
O16A Tb1 O12 76.3(3) . 1_455 ?
O16A Tb1 C7 138.0(3) . 4_666 ?
O1 Tb2 O6 94.7(2) 1_655 4_666 ?
O1 Tb2 O10 86.2(2) 1_655 . ?
O1 Tb2 O11 83.6(2) 1_655 . ?
O1 Tb2 O14 169.3(3) 1_655 3_857 ?
O1 Tb2 O16A 112.5(3) 1_655 . ?
O1 Tb2 O17A 72.9(4) 1_655 . ?
O1 Tb2 O19 115.7(3) 1_655 . ?
O6 Tb2 O16A 128.8(3) 4_666 . ?
O6 Tb2 O17A 158.9(3) 4_666 . ?
O10 Tb2 O6 71.1(2) . 4_666 ?
O10 Tb2 O16A 68.5(3) . . ?
O10 Tb2 O17A 90.6(3) . . ?
O10 Tb2 O19 135.8(3) . . ?
O11 Tb2 O6 80.2(2) . 4_666 ?
O11 Tb2 O10 148.6(2) . . ?
O11 Tb2 O14 90.8(2) . 3_857 ?
O11 Tb2 O16A 142.5(3) . . ?
O11 Tb2 O17A 114.3(4) . . ?
O11 Tb2 O19 74.9(3) . . ?
O14 Tb2 O6 75.3(3) 3_857 4_666 ?
O14 Tb2 O10 94.0(2) 3_857 . ?
O14 Tb2 O16A 77.4(3) 3_857 . ?
O14 Tb2 O17A 117.9(4) 3_857 . ?
O14 Tb2 O19 71.2(3) 3_857 . ?
O17 Tb2 O1 83.1(4) . 1_655 ?
O17 Tb2 O6 145.4(4) . 4_666 ?
O17 Tb2 O10 74.3(4) . . ?
O17 Tb2 O11 133.3(5) . . ?
O17 Tb2 O14 107.3(5) . 3_857 ?
O17 Tb2 O19 71.2(4) . . ?
O17A Tb2 O16A 47.6(4) . . ?
O19 Tb2 O6 137.5(2) . 4_666 ?
O19 Tb2 O16A 67.6(3) . . ?
O19 Tb2 O17A 63.4(4) . . ?
C12 O1 Tb2 166.3(7) . 1_455 ?
C12 O2 Tb1 128.2(5) . . ?
C11 O3 C8 105.4(6) . . ?
C7 O4 Tb1 96.5(5) . 4_565 ?
C7 O5 Tb1 89.3(5) . 4_565 ?
C1 O6 Tb2 127.6(5) . 4_565 ?
C1 O7 Tb1 158.0(7) . 4_665 ?
C2 O8 C5 105.7(6) . . ?
C6 O9 Tb1 125.0(5) . . ?
C6 O10 Tb2 138.5(5) . . ?
C13 O11 Tb2 143.9(6) . . ?
C13 O12 Tb1 141.5(7) . 1_655 ?
C17 O13 C14 106.5(7) . . ?
C18 O14 Tb2 128.8(7) . 3_857 ?
C18 O15 Tb1 152.0(10) . 3_857 ?
C19 O16 Tb1 122.9(8) . . ?
C19 O16 C22 100.3(10) . 3_756 ?
C19 O16 C23 56.4(9) . 3_756 ?
C22 O16 Tb1 130.9(9) 3_756 . ?
C23 O16 Tb1 165.1(10) 3_756 . ?
C23 O16 C22 44.4(10) 3_756 3_756 ?
Tb1 O16A Tb2 123.5(4) . . ?
C19 O16A Tb1 134.6(9) . . ?
C19 O16A Tb2 93.3(7) . . ?
C19 O17 Tb2 148.0(12) . . ?
C19 O17A Tb2 109.7(9) . . ?
C20 O18 C20 180.0 3_756 . ?
C20 O18 C21 42.9(12) . . ?
C20 O18 C21 137.1(12) . 3_756 ?
C20 O18 C21 42.9(12) 3_756 3_756 ?
C20 O18 C21 137.1(12) 3_756 . ?
C20 O18 C23 124.6(13) 3_756 3_756 ?
C20 O18 C23 55.4(13) 3_756 . ?
C20 O18 C23 124.6(13) . . ?
C20 O18 C23 55.4(13) . 3_756 ?
C21 O18 C21 180.0(12) . 3_756 ?
C23 O18 C21 97.5(10) . 3_756 ?
C23 O18 C21 97.5(10) 3_756 . ?
C23 O18 C21 82.5(10) 3_756 3_756 ?
C23 O18 C21 82.5(10) . . ?
C23 O18 C23 180.0 3_756 . ?
C26 O19 Tb2 132.5(8) . . ?
O6 C1 O7 125.4(8) . . ?
O6 C1 C2 120.1(7) . . ?
O7 C1 C2 114.4(7) . . ?
O8 C2 C1 118.1(7) . . ?
C3 C2 O8 110.6(7) . . ?
C3 C2 C1 131.3(8) . . ?
C2 C3 C4 107.5(7) . . ?
C5 C4 C3 105.9(7) . . ?
O8 C5 C6 118.7(7) . . ?
C4 C5 O8 110.3(7) . . ?
C4 C5 C6 131.0(7) . . ?
O9 C6 O10 126.1(8) . . ?
O9 C6 C5 119.0(7) . . ?
O10 C6 C5 114.9(7) . . ?
O4 C7 Tb1 57.3(5) . 4_565 ?
O4 C7 C8 118.9(8) . . ?
O5 C7 Tb1 64.8(5) . 4_565 ?
O5 C7 O4 120.9(8) . . ?
O5 C7 C8 119.9(8) . . ?
C8 C7 Tb1 162.6(7) . 4_565 ?
O3 C8 C7 115.7(7) . . ?
C9 C8 O3 110.0(8) . . ?
C9 C8 C7 133.4(8) . . ?
C8 C9 C10 106.8(8) . . ?
C11 C10 C9 106.5(8) . . ?
O3 C11 C12 115.7(7) . . ?
C10 C11 O3 111.2(8) . . ?
C10 C11 C12 132.8(8) . . ?
O1 C12 C11 115.2(8) . . ?
O2 C12 O1 125.5(8) . . ?
O2 C12 C11 119.1(8) . . ?
O11 C13 O12 126.0(8) . . ?
O11 C13 C14 118.7(8) . . ?
O12 C13 C14 115.3(8) . . ?
O13 C14 C13 117.3(8) . . ?
C15 C14 O13 108.9(8) . . ?
C15 C14 C13 133.7(9) . . ?
C14 C15 C16 107.7(9) . . ?
C17 C16 C15 106.0(9) . . ?
O13 C17 C18 116.7(8) . . ?
C16 C17 O13 111.0(8) . . ?
C16 C17 C18 132.1(9) . . ?
O14 C18 O15 125.8(10) . . ?
O14 C18 C17 118.3(9) . . ?
O15 C18 C17 115.8(9) . . ?
O16 C19 C20 111.5(11) . . ?
O16 C19 C23 70.2(10) . 3_756 ?
O16A C19 O17A 109.3(10) . . ?
O17 C19 O16 127.8(12) . . ?
O17 C19 C20 116.7(13) . . ?
O17 C19 C23 161.5(14) . 3_756 ?
C23 C19 C20 45.2(11) 3_756 . ?
O18 C20 C19 130.6(16) . . ?
O18 C20 C21 102.2(17) . . ?
O18 C20 C23 71.7(15) . 3_756 ?
C21 C20 C19 125.6(16) . . ?
C23 C20 C19 58.9(13) 3_756 . ?
C23 C20 C21 166(2) 3_756 . ?
C20 C21 O18 34.8(10) . . ?
C20 C21 C22 106.9(18) . . ?
C22 C21 O18 72.7(12) . . ?
C21 C22 O16 155.5(17) . 3_756 ?
C23 C22 O16 56.8(11) . 3_756 ?
C23 C22 C21 105.8(18) . . ?
O18 C23 O16 160.6(16) . 3_756 ?
O18 C23 C19 128.8(15) . 3_756 ?
C19 C23 O16 53.5(9) 3_756 3_756 ?
C20 C23 O16 124.2(18) 3_756 3_756 ?
C20 C23 O18 52.9(12) 3_756 . ?
C20 C23 C19 75.9(15) 3_756 3_756 ?
C20 C23 C22 151(2) 3_756 . ?
C22 C23 O16 78.8(14) . 3_756 ?
C22 C23 O18 98.9(14) . . ?
C22 C23 C19 131.5(17) . 3_756 ?
O19 C26 N1 128.1(12) . . ?
C26 N1 C27 125.7(13) . . ?
C26 N1 C28 117.9(15) . . ?
C26 N1 C28A 113.7(16) . . ?
C27 N1 C28 113.5(15) . . ?
C27 N1 C28A 112.0(17) . . ?
C24 N2 C25 114.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
