# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1ptgb9
_database_code_depnum_ccdc_archive 'CCDC 1573601'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C118 H72 Eu4 N12 O26), H2 O'
_chemical_formula_sum            'C59 H38 Eu2 N6 O14'
_chemical_formula_weight         1358.87
_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 0.0033 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'
Eu Eu -0.1578 3.6682 '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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.0717(3)
_cell_length_b                   16.6471(6)
_cell_length_c                   19.9993(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.831(3)
_cell_angle_gamma                90
_cell_volume                     2527.95(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9160
_cell_measurement_theta_min      3.0800
_shelx_estimated_absorpt_T_max   0.558
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  0.5583
_exptl_absorpt_correction_T_min  0.4704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none

_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11618
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.949
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean NONE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4638
_reflns_number_total             5577
_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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+0.5329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7
 At 1.5 times of:
  H8 of O8
2. Rigid bond restraints
 C23, C24, C20, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C20 \\sim N2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O7(H7), O8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Eu1 Eu 1.27925(2) 0.94313(2) 1.27856(2) 0.01479(6) Uani 1 1 d . . . . .
O1 O 1.5076(3) 0.92170(17) 1.10455(12) 0.0286(6) Uani 1 1 d . . . . .
O2 O 1.3668(3) 0.90716(15) 1.18100(11) 0.0242(5) Uani 1 1 d . . . . .
O3 O 1.1738(3) 0.98430(17) 0.85575(12) 0.0298(6) Uani 1 1 d . . . . .
O4 O 0.8835(3) 0.96697(16) 0.81306(12) 0.0261(6) Uani 1 1 d . . . . .
O5 O 0.7502(3) 0.83084(16) 1.01792(12) 0.0287(6) Uani 1 1 d . . . . .
O6 O 1.4380(3) 1.06632(17) 1.29201(14) 0.0366(7) Uani 1 1 d . . . . .
O7 O 1.0000 0.8886(2) 1.2500 0.0248(8) Uani 1 2 d S T P . .
H7 H 1.0000 0.8373 1.2500 0.030 Uiso 1 2 d RS T P . .
O8 O 0.0000 0.8232(3) 0.7500 0.0713(14) Uani 1 2 d S T P . .
H8 H 0.0734 0.8517 0.7383 0.107 Uiso 1 1 d R . . . .
N1 N 0.3087(4) 0.21799(19) 0.78446(16) 0.0276(7) Uani 1 1 d . . . . .
N2 N -0.2360(6) 0.6471(3) 0.4869(2) 0.0817(15) Uani 1 1 d . U . . .
N3 N 0.1543(4) 0.5012(2) 0.70316(17) 0.0330(8) Uani 1 1 d . . . . .
C1 C 1.3665(4) 0.9117(2) 1.11683(17) 0.0181(7) Uani 1 1 d . . . . .
C2 C 1.1983(4) 0.9042(2) 1.05608(16) 0.0156(7) Uani 1 1 d . . . . .
C3 C 1.1946(4) 0.9303(2) 0.98935(16) 0.0170(7) Uani 1 1 d . . . . .
H3 H 1.2956 0.9515 0.9836 0.020 Uiso 1 1 calc R . . . .
C4 C 1.0400(4) 0.9247(2) 0.93153(16) 0.0160(7) Uani 1 1 d . . . . .
C5 C 0.8900(4) 0.8908(2) 0.93934(17) 0.0196(7) Uani 1 1 d . . . . .
H5 H 0.7866 0.8863 0.9005 0.023 Uiso 1 1 calc R . . . .
C6 C 0.8967(4) 0.8637(2) 1.00606(17) 0.0187(7) Uani 1 1 d . . . . .
C7 C 1.0472(4) 0.8715(2) 1.06473(16) 0.0187(7) Uani 1 1 d . . . . .
H7A H 1.0483 0.8553 1.1094 0.022 Uiso 1 1 calc R . . . .
C8 C 1.0317(4) 0.9616(2) 0.86152(17) 0.0201(7) Uani 1 1 d . . . . .
C9 C 0.6496(4) 0.7777(2) 0.96593(18) 0.0249(8) Uani 1 1 d . . . . .
C10 C 0.4952(5) 0.8030(2) 0.91499(19) 0.0313(9) Uani 1 1 d . . . . .
H10 H 0.4568 0.8557 0.9148 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3981(5) 0.7486(2) 0.86391(19) 0.0304(9) Uani 1 1 d . . . . .
H11 H 0.2945 0.7657 0.8294 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4511(4) 0.6694(2) 0.86294(19) 0.0271(8) Uani 1 1 d . . . . .
C13 C 0.6071(5) 0.6455(3) 0.9154(2) 0.0394(10) Uani 1 1 d . . . . .
H13 H 0.6457 0.5927 0.9163 0.047 Uiso 1 1 calc R . . . .
C14 C 0.7053(5) 0.6996(3) 0.9663(2) 0.0365(10) Uani 1 1 d . . . . .
H14 H 0.8093 0.6829 1.0008 0.044 Uiso 1 1 calc R . . . .
C15 C 0.2654(5) 0.4760(2) 0.7663(2) 0.0315(9) Uani 1 1 d . . . . .
C16 C 0.3620(5) 0.5286(2) 0.8187(2) 0.0329(9) Uani 1 1 d . . . . .
H16 H 0.4376 0.5084 0.8616 0.040 Uiso 1 1 calc R . . . .
C17 C 0.3474(5) 0.6114(2) 0.8079(2) 0.0304(9) Uani 1 1 d . . . . .
C18 C 0.2287(5) 0.6373(2) 0.7427(2) 0.0329(9) Uani 1 1 d . . . . .
H18 H 0.2128 0.6919 0.7329 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1336(5) 0.5807(2) 0.6920(2) 0.0302(9) Uani 1 1 d . . . . .
C20 C 0.0044(5) 0.6049(3) 0.6219(2) 0.0348(9) Uani 1 1 d . U . . .
C21 C -0.0400(5) 0.6833(3) 0.6022(2) 0.0402(10) Uani 1 1 d . . . . .
H21 H 0.0091 0.7249 0.6338 0.048 Uiso 1 1 calc R . . . .
C22 C -0.1590(5) 0.7003(3) 0.5345(2) 0.0485(12) Uani 1 1 d . . . . .
H22 H -0.1848 0.7541 0.5227 0.058 Uiso 1 1 calc R . . . .
C23 C -0.1944(10) 0.5714(4) 0.5074(4) 0.116(2) Uani 1 1 d . U . . .
H23 H -0.2491 0.5311 0.4753 0.139 Uiso 1 1 calc R . . . .
C24 C -0.0758(8) 0.5478(3) 0.5728(3) 0.0881(19) Uani 1 1 d . U . . .
H24 H -0.0515 0.4936 0.5829 0.106 Uiso 1 1 calc R . . . .
C25 C 0.2701(5) 0.2571(3) 0.7226(2) 0.0401(10) Uani 1 1 d . . . . .
H25 H 0.2538 0.2267 0.6818 0.048 Uiso 1 1 calc R . . . .
C26 C 0.2530(5) 0.3391(3) 0.7149(2) 0.0413(10) Uani 1 1 d . . . . .
H26 H 0.2225 0.3625 0.6702 0.050 Uiso 1 1 calc R . . . .
C27 C 0.2819(5) 0.3864(2) 0.7749(2) 0.0308(9) Uani 1 1 d . . . . .
C28 C 0.3311(6) 0.3470(2) 0.8395(2) 0.0443(11) Uani 1 1 d . . . . .
H28 H 0.3571 0.3763 0.8814 0.053 Uiso 1 1 calc R . . . .
C29 C 0.3417(6) 0.2644(3) 0.8420(2) 0.0405(10) Uani 1 1 d . . . . .
H29 H 0.3737 0.2395 0.8862 0.049 Uiso 1 1 calc R . . . .
C30 C 1.5000 1.0985(3) 1.2500 0.0311(12) Uani 1 2 d S T P . .
H30 H 1.5000 1.1544 1.2500 0.037 Uiso 1 2 calc RS T P . .


_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 Eu1 4.0947(3) 2_857 ?
Eu1 Eu1 4.2583(3) 2_757 ?
Eu1 O1 2.413(2) 2_857 ?
Eu1 O2 2.758(2) 2_857 ?
Eu1 O2 2.366(2) . ?
Eu1 O3 2.336(2) 4_576 ?
Eu1 O4 2.385(2) 3_777 ?
Eu1 O6 2.385(3) . ?
Eu1 O7 2.3146(14) . ?
Eu1 H7 2.7634 . ?
Eu1 N1 2.692(3) 4_666 ?
Eu1 C1 2.962(3) 2_857 ?
O1 Eu1 2.413(2) 2_857 ?
O1 C1 1.256(4) . ?
O2 Eu1 2.758(2) 2_857 ?
O2 C1 1.285(4) . ?
O3 Eu1 2.336(2) 4_575 ?
O3 C8 1.249(4) . ?
O4 Eu1 2.385(2) 3_777 ?
O4 C8 1.262(4) . ?
O5 C6 1.394(4) . ?
O5 C9 1.397(4) . ?
O6 C30 1.236(4) . ?
O7 Eu1 2.3147(14) 2_757 ?
O7 H7 0.8537 . ?
O8 H8 0.8510 . ?
N1 Eu1 2.692(3) 4_465 ?
N1 C25 1.339(5) . ?
N1 C29 1.335(5) . ?
N2 C22 1.295(6) . ?
N2 C23 1.332(7) . ?
N3 C15 1.344(5) . ?
N3 C19 1.343(5) . ?
C1 Eu1 2.962(3) 2_857 ?
C1 C2 1.488(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.398(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(4) . ?
C4 C5 1.392(4) . ?
C4 C8 1.510(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 C7 1.379(4) . ?
C7 H7A 0.9300 . ?
C9 C10 1.381(5) . ?
C9 C14 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(5) . ?
C12 C13 1.396(5) . ?
C12 C17 1.490(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C27 1.502(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(5) . ?
C17 C18 1.398(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(5) . ?
C19 C20 1.491(5) . ?
C20 C21 1.376(6) . ?
C20 C24 1.363(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.391(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(5) . ?
C27 C28 1.383(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(5) . ?
C29 H29 0.9300 . ?
C30 O6 1.236(3) 2_857 ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Eu1 Eu1 Eu1 150.172(8) 2_857 2_757 ?
Eu1 Eu1 H7 131.9 2_857 . ?
Eu1 Eu1 H7 39.6 2_757 . ?
O1 Eu1 Eu1 127.00(5) 2_857 2_757 ?
O1 Eu1 Eu1 82.43(5) 2_857 2_857 ?
O1 Eu1 O2 49.96(7) 2_857 2_857 ?
O1 Eu1 H7 111.7 2_857 . ?
O1 Eu1 N1 77.70(9) 2_857 4_666 ?
O1 Eu1 C1 24.39(7) 2_857 2_857 ?
O2 Eu1 Eu1 167.33(5) 2_857 2_757 ?
O2 Eu1 Eu1 40.40(6) . 2_857 ?
O2 Eu1 Eu1 111.34(5) . 2_757 ?
O2 Eu1 Eu1 33.78(4) 2_857 2_857 ?
O2 Eu1 O1 116.56(8) . 2_857 ?
O2 Eu1 O2 67.51(8) . 2_857 ?
O2 Eu1 O4 76.47(8) . 3_777 ?
O2 Eu1 O6 90.64(9) . . ?
O2 Eu1 H7 96.8 . . ?
O2 Eu1 H7 127.8 2_857 . ?
O2 Eu1 N1 74.78(9) . 4_666 ?
O2 Eu1 C1 25.64(7) 2_857 2_857 ?
O2 Eu1 C1 92.91(8) . 2_857 ?
O3 Eu1 Eu1 136.96(6) 4_576 2_857 ?
O3 Eu1 Eu1 65.63(6) 4_576 2_757 ?
O3 Eu1 O1 74.70(8) 4_576 2_857 ?
O3 Eu1 O2 162.41(9) 4_576 . ?
O3 Eu1 O2 119.46(7) 4_576 2_857 ?
O3 Eu1 O4 87.36(9) 4_576 3_777 ?
O3 Eu1 O6 77.48(9) 4_576 . ?
O3 Eu1 H7 90.7 4_576 . ?
O3 Eu1 N1 122.19(9) 4_576 4_666 ?
O3 Eu1 C1 96.06(8) 4_576 2_857 ?
O4 Eu1 Eu1 62.41(5) 3_777 2_757 ?
O4 Eu1 Eu1 95.18(5) 3_777 2_857 ?
O4 Eu1 O1 149.63(9) 3_777 2_857 ?
O4 Eu1 O2 127.39(7) 3_777 2_857 ?
O4 Eu1 H7 92.5 3_777 . ?
O4 Eu1 N1 132.55(9) 3_777 4_666 ?
O4 Eu1 C1 143.31(9) 3_777 2_857 ?
O6 Eu1 Eu1 63.01(6) . 2_857 ?
O6 Eu1 Eu1 120.65(7) . 2_757 ?
O6 Eu1 O1 80.71(9) . 2_857 ?
O6 Eu1 O2 71.94(9) . 2_857 ?
O6 Eu1 O4 71.46(9) . 3_777 ?
O6 Eu1 H7 160.2 . . ?
O6 Eu1 N1 144.68(9) . 4_666 ?
O6 Eu1 C1 73.69(9) . 2_857 ?
O7 Eu1 Eu1 23.10(8) . 2_757 ?
O7 Eu1 Eu1 142.94(4) . 2_857 ?
O7 Eu1 O1 119.71(7) . 2_857 ?
O7 Eu1 O2 144.32(10) . 2_857 ?
O7 Eu1 O2 103.62(7) . . ?
O7 Eu1 O3 79.83(8) . 4_576 ?
O7 Eu1 O4 79.64(8) . 3_777 ?
O7 Eu1 O6 143.74(10) . . ?
O7 Eu1 H7 16.5 . . ?
O7 Eu1 N1 71.58(10) . 4_666 ?
O7 Eu1 C1 136.97(9) . 2_857 ?
N1 Eu1 Eu1 94.67(6) 4_666 2_757 ?
N1 Eu1 Eu1 86.57(6) 4_666 2_857 ?
N1 Eu1 O2 72.76(8) 4_666 2_857 ?
N1 Eu1 H7 55.1 4_666 . ?
N1 Eu1 C1 75.11(9) 4_666 2_857 ?
C1 Eu1 Eu1 150.48(6) 2_857 2_757 ?
C1 Eu1 Eu1 58.25(6) 2_857 2_857 ?
C1 Eu1 H7 123.9 2_857 . ?
C1 O1 Eu1 103.07(19) . 2_857 ?
Eu1 O2 Eu1 105.82(8) . 2_857 ?
C1 O2 Eu1 86.05(18) . 2_857 ?
C1 O2 Eu1 155.4(2) . . ?
C8 O3 Eu1 140.3(2) . 4_575 ?
C8 O4 Eu1 140.0(2) . 3_777 ?
C6 O5 C9 115.8(2) . . ?
C30 O6 Eu1 128.5(3) . . ?
Eu1 O7 Eu1 133.81(16) . 2_757 ?
Eu1 O7 H7 113.1 2_757 . ?
Eu1 O7 H7 113.1 . . ?
C25 N1 Eu1 117.1(2) . 4_465 ?
C29 N1 Eu1 127.1(3) . 4_465 ?
C29 N1 C25 115.5(3) . . ?
C22 N2 C23 114.4(5) . . ?
C19 N3 C15 118.0(3) . . ?
O1 C1 Eu1 52.53(16) . 2_857 ?
O1 C1 O2 120.6(3) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 Eu1 68.31(17) . 2_857 ?
O2 C1 C2 120.2(3) . . ?
C2 C1 Eu1 170.5(2) . 2_857 ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 120.2(3) . . ?
C7 C2 C1 121.6(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C8 119.3(3) . . ?
C5 C4 C8 120.2(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 O5 122.0(3) . . ?
C7 C6 O5 116.4(3) . . ?
C7 C6 C5 121.5(3) . . ?
C2 C7 H7A 120.5 . . ?
C6 C7 C2 119.0(3) . . ?
C6 C7 H7A 120.5 . . ?
O3 C8 O4 124.7(3) . . ?
O3 C8 C4 117.1(3) . . ?
O4 C8 C4 118.2(3) . . ?
C10 C9 O5 120.4(3) . . ?
C14 C9 O5 119.3(3) . . ?
C14 C9 C10 120.3(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 117.7(4) . . ?
C11 C12 C17 121.8(3) . . ?
C13 C12 C17 120.5(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.3(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 C16 122.6(4) . . ?
N3 C15 C27 115.0(3) . . ?
C16 C15 C27 122.4(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 122.0(4) . . ?
C16 C17 C18 116.4(4) . . ?
C18 C17 C12 121.7(4) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
N3 C19 C18 122.3(4) . . ?
N3 C19 C20 115.5(4) . . ?
C18 C19 C20 122.2(4) . . ?
C21 C20 C19 123.9(4) . . ?
C24 C20 C19 119.9(4) . . ?
C24 C20 C21 116.2(4) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
N2 C22 C21 125.0(5) . . ?
N2 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
N2 C23 H23 117.3 . . ?
N2 C23 C24 125.3(6) . . ?
C24 C23 H23 117.3 . . ?
C20 C24 C23 119.2(5) . . ?
C20 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N1 C25 H25 117.7 . . ?
N1 C25 C26 124.6(4) . . ?
C26 C25 H25 117.7 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C15 118.9(4) . . ?
C28 C27 C15 124.3(4) . . ?
C28 C27 C26 116.7(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
N1 C29 C28 123.7(4) . . ?
N1 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
O6 C30 O6 128.6(6) 2_857 . ?
O6 C30 H30 115.7 2_857 . ?
O6 C30 H30 115.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 -6.4(4) 2_857 . . . ?
Eu1 O1 C1 C2 174.2(3) 2_857 . . . ?
Eu1 O2 C1 Eu1 120.3(5) . . . 2_857 ?
Eu1 O2 C1 O1 125.8(5) . . . . ?
Eu1 O2 C1 O1 5.4(3) 2_857 . . . ?
Eu1 O2 C1 C2 -175.1(3) 2_857 . . . ?
Eu1 O2 C1 C2 -54.8(7) . . . . ?
Eu1 O3 C8 O4 9.7(6) 4_575 . . . ?
Eu1 O3 C8 C4 -170.7(2) 4_575 . . . ?
Eu1 O4 C8 O3 -38.7(6) 3_777 . . . ?
Eu1 O4 C8 C4 141.8(3) 3_777 . . . ?
Eu1 O6 C30 O6 -33.22(18) . . . 2_857 ?
Eu1 N1 C25 C26 170.0(3) 4_465 . . . ?
Eu1 N1 C29 C28 -170.7(3) 4_465 . . . ?
O1 C1 C2 C3 -17.5(5) . . . . ?
O1 C1 C2 C7 162.1(3) . . . . ?
O2 C1 C2 C3 163.1(3) . . . . ?
O2 C1 C2 C7 -17.4(5) . . . . ?
O5 C6 C7 C2 -179.9(3) . . . . ?
O5 C9 C10 C11 180.0(3) . . . . ?
O5 C9 C14 C13 179.7(3) . . . . ?
N1 C25 C26 C27 2.0(7) . . . . ?
N2 C23 C24 C20 1.4(13) . . . . ?
N3 C15 C16 C17 0.1(6) . . . . ?
N3 C15 C27 C26 27.9(5) . . . . ?
N3 C15 C27 C28 -154.7(4) . . . . ?
N3 C19 C20 C21 177.1(4) . . . . ?
N3 C19 C20 C24 -3.8(6) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C2 C3 C4 C8 173.1(3) . . . . ?
C3 C2 C7 C6 1.6(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C3 C4 C8 O3 11.3(5) . . . . ?
C3 C4 C8 O4 -169.1(3) . . . . ?
C4 C5 C6 O5 178.5(3) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C5 C4 C8 O3 -173.6(3) . . . . ?
C5 C4 C8 O4 6.1(5) . . . . ?
C5 C6 C7 C2 -2.8(5) . . . . ?
C6 O5 C9 C10 -100.3(4) . . . . ?
C6 O5 C9 C14 80.1(4) . . . . ?
C7 C2 C3 C4 0.7(5) . . . . ?
C8 C4 C5 C6 -174.2(3) . . . . ?
C9 O5 C6 C5 42.5(4) . . . . ?
C9 O5 C6 C7 -140.4(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C9 C14 C13 0.1(6) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C17 -179.6(3) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C11 C12 C17 C16 -157.9(3) . . . . ?
C11 C12 C17 C18 21.5(5) . . . . ?
C12 C13 C14 C9 0.3(6) . . . . ?
C12 C17 C18 C19 179.8(3) . . . . ?
C13 C12 C17 C16 22.5(5) . . . . ?
C13 C12 C17 C18 -158.0(4) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
C15 N3 C19 C18 2.5(5) . . . . ?
C15 N3 C19 C20 -178.1(3) . . . . ?
C15 C16 C17 C12 -179.3(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C15 C27 C28 C29 179.7(4) . . . . ?
C16 C15 C27 C26 -150.1(4) . . . . ?
C16 C15 C27 C28 27.3(6) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C12 C13 C14 179.2(3) . . . . ?
C17 C18 C19 N3 -1.2(5) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C18 C19 C20 C21 -3.5(6) . . . . ?
C18 C19 C20 C24 175.7(5) . . . . ?
C19 N3 C15 C16 -1.9(5) . . . . ?
C19 N3 C15 C27 -179.9(3) . . . . ?
C19 C20 C21 C22 178.2(4) . . . . ?
C19 C20 C24 C23 -179.2(6) . . . . ?
C20 C21 C22 N2 0.8(7) . . . . ?
C21 C20 C24 C23 0.0(9) . . . . ?
C22 N2 C23 C24 -1.7(12) . . . . ?
C23 N2 C22 C21 0.5(9) . . . . ?
C24 C20 C21 C22 -1.0(6) . . . . ?
C25 N1 C29 C28 2.6(6) . . . . ?
C25 C26 C27 C15 179.2(4) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C26 C27 C28 C29 -2.9(6) . . . . ?
C27 C15 C16 C17 177.9(3) . . . . ?
C27 C28 C29 N1 0.8(7) . . . . ?
C29 N1 C25 C26 -4.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Tb
_audit_block_doi                 10.5517/ccdc.csd.cc1ptgcb
_database_code_depnum_ccdc_archive 'CCDC 1573602'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C118 H72 N12 O26 Tb4), H2 O'
_chemical_formula_sum            'C59 H38 N6 O14 Tb2'
_chemical_formula_weight         1372.79
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.0636(8)
_cell_length_b                   16.5777(17)
_cell_length_c                   20.0148(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.015(3)
_cell_angle_gamma                90
_cell_volume                     2513.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.5259
_exptl_absorpt_correction_T_min  0.4332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?

_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20084
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4890
_reflns_number_total             5677
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.614
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+19.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7
 At 1.5 times of:
  H8 of O8
2. Rigid bond restraints
 N2, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
N2 \\sim C23 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O7(H7), O8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 1.27700(3) 0.94644(2) 1.27823(2) 0.02022(8) Uani 1 1 d . . . . .
O1 O 1.5062(5) 0.9242(3) 1.1076(2) 0.0353(11) Uani 1 1 d . . . . .
O2 O 1.3610(6) 0.9097(3) 1.1817(2) 0.0329(10) Uani 1 1 d . . . . .
O3 O 1.1771(5) 0.9823(3) 0.8560(2) 0.0340(10) Uani 1 1 d . . . . .
O4 O 0.8868(5) 0.9640(3) 0.8125(2) 0.0310(10) Uani 1 1 d . . . . .
O5 O 0.7473(6) 0.8311(3) 1.0166(2) 0.0362(11) Uani 1 1 d . . . . .
O6 O 1.4360(6) 1.0675(3) 1.2911(2) 0.0416(12) Uani 1 1 d . . . . .
O7 O 1.0000 0.8938(3) 1.2500 0.0284(13) Uani 1 2 d S T P . .
H7 H 1.0000 0.8425 1.2500 0.034 Uiso 1 2 d RS T P . .
O8 O 0.0000 0.8208(6) 0.7500 0.101(4) Uani 1 2 d S TU P . .
H8 H 0.0734 0.8493 0.7383 0.151 Uiso 1 1 d R . . . .
N1 N 0.3056(7) 0.2134(3) 0.7849(3) 0.0392(13) Uani 1 1 d . . . . .
N2 N -0.2392(13) 0.6450(6) 0.4860(5) 0.094(3) Uani 1 1 d . U . . .
N3 N 0.1528(8) 0.4983(3) 0.7030(3) 0.0401(14) Uani 1 1 d . . . . .
C1 C 1.3651(8) 0.9146(3) 1.1187(3) 0.0232(12) Uani 1 1 d . . . . .
C2 C 1.1972(7) 0.9050(3) 1.0568(3) 0.0214(11) Uani 1 1 d . . . . .
C3 C 1.1965(7) 0.9300(3) 0.9899(3) 0.0209(11) Uani 1 1 d . . . . .
H3 H 1.2985 0.9505 0.9844 0.025 Uiso 1 1 calc R . . . .
C4 C 1.0405(7) 0.9238(3) 0.9313(3) 0.0217(12) Uani 1 1 d . . . . .
C5 C 0.8904(7) 0.8897(3) 0.9385(3) 0.0228(12) Uani 1 1 d . . . . .
H5 H 0.7879 0.8847 0.8992 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8941(7) 0.8630(3) 1.0051(3) 0.0231(12) Uani 1 1 d . . . . .
C7 C 1.0446(7) 0.8733(4) 1.0641(3) 0.0244(12) Uani 1 1 d . . . . .
H7A H 1.0437 0.8589 1.1089 0.029 Uiso 1 1 calc R . . . .
C8 C 1.0360(7) 0.9595(3) 0.8610(3) 0.0229(12) Uani 1 1 d . . . . .
C9 C 0.6481(8) 0.7773(4) 0.9645(3) 0.0320(14) Uani 1 1 d . . . . .
C10 C 0.4927(9) 0.8016(4) 0.9138(4) 0.0382(15) Uani 1 1 d . . . . .
H10 H 0.4528 0.8542 0.9137 0.046 Uiso 1 1 calc R . . . .
C11 C 0.3954(9) 0.7467(4) 0.8626(4) 0.0405(16) Uani 1 1 d . . . . .
H11 H 0.2913 0.7637 0.8280 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4498(8) 0.6678(4) 0.8620(3) 0.0329(14) Uani 1 1 d . . . . .
C13 C 0.6060(9) 0.6448(4) 0.9146(4) 0.0453(18) Uani 1 1 d . . . . .
H13 H 0.6460 0.5921 0.9157 0.054 Uiso 1 1 calc R . . . .
C14 C 0.7036(9) 0.6995(5) 0.9657(4) 0.0446(18) Uani 1 1 d . . . . .
H14 H 0.8071 0.6828 1.0009 0.054 Uiso 1 1 calc R . . . .
C15 C 0.2656(9) 0.4731(4) 0.7662(4) 0.0380(16) Uani 1 1 d . . . . .
C16 C 0.3618(10) 0.5265(4) 0.8185(4) 0.0414(17) Uani 1 1 d . . . . .
H16 H 0.4373 0.5069 0.8617 0.050 Uiso 1 1 calc R . . . .
C17 C 0.3461(9) 0.6091(4) 0.8067(4) 0.0347(15) Uani 1 1 d . . . . .
C18 C 0.2264(9) 0.6346(4) 0.7416(4) 0.0416(17) Uani 1 1 d . . . . .
H18 H 0.2098 0.6894 0.7317 0.050 Uiso 1 1 calc R . . . .
C19 C 0.1314(9) 0.5780(4) 0.6912(4) 0.0378(15) Uani 1 1 d . . . . .
C20 C 0.0028(10) 0.6030(5) 0.6211(4) 0.0442(17) Uani 1 1 d . . . . .
C21 C -0.0419(11) 0.6808(5) 0.6003(4) 0.0512(19) Uani 1 1 d . . . . .
H21 H 0.0086 0.7228 0.6315 0.061 Uiso 1 1 calc R . . . .
C22 C -0.1616(11) 0.6982(5) 0.5335(4) 0.056(2) Uani 1 1 d . . . . .
H22 H -0.1879 0.7521 0.5220 0.068 Uiso 1 1 calc R . . . .
C23 C -0.2001(18) 0.5706(7) 0.5071(6) 0.113(3) Uani 1 1 d . U . . .
H23 H -0.2572 0.5303 0.4751 0.135 Uiso 1 1 calc R . . . .
C24 C -0.0815(17) 0.5453(7) 0.5724(6) 0.104(3) Uani 1 1 d . U . . .
H24 H -0.0603 0.4908 0.5826 0.125 Uiso 1 1 calc R . . . .
C25 C 0.2675(12) 0.2533(5) 0.7222(4) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.2531 0.2228 0.6816 0.070 Uiso 1 1 calc R . . . .
C26 C 0.2487(12) 0.3360(5) 0.7145(4) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.2147 0.3595 0.6696 0.072 Uiso 1 1 calc R . . . .
C27 C 0.2813(10) 0.3834(4) 0.7748(4) 0.0414(16) Uani 1 1 d . . . . .
C28 C 0.3321(12) 0.3433(5) 0.8391(4) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.3597 0.3725 0.8812 0.067 Uiso 1 1 calc R . . . .
C29 C 0.3424(12) 0.2600(5) 0.8414(4) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.3776 0.2352 0.8858 0.061 Uiso 1 1 calc R . . . .
C30 C 1.5000 1.1002(6) 1.2500 0.035(2) Uani 1 2 d S T P . .
H30 H 1.5000 1.1563 1.2500 0.042 Uiso 1 2 calc RS T P . .


_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 2.383(4) 2_857 ?
Tb1 O2 2.336(4) . ?
Tb1 O2 2.816(5) 2_857 ?
Tb1 O3 2.307(4) 4_576 ?
Tb1 O4 2.367(4) 3_777 ?
Tb1 O6 2.347(5) . ?
Tb1 O7 2.282(2) . ?
Tb1 N1 2.659(6) 4_666 ?
Tb1 C1 2.964(5) 2_857 ?
O1 Tb1 2.383(4) 2_857 ?
O1 C1 1.242(7) . ?
O2 Tb1 2.816(4) 2_857 ?
O2 C1 1.275(6) . ?
O3 Tb1 2.307(4) 4_575 ?
O3 C8 1.235(7) . ?
O4 Tb1 2.367(4) 3_777 ?
O4 C8 1.264(6) . ?
O5 C6 1.385(7) . ?
O5 C9 1.397(7) . ?
O6 C30 1.237(6) . ?
O7 Tb1 2.282(2) 2_757 ?
O7 H7 0.8501 . ?
O8 H8 0.8500 . ?
N1 Tb1 2.659(6) 4_465 ?
N1 C25 1.357(9) . ?
N1 C29 1.316(9) . ?
N2 C22 1.289(11) . ?
N2 C23 1.307(14) . ?
N3 C15 1.347(9) . ?
N3 C19 1.343(9) . ?
C1 Tb1 2.964(5) 2_857 ?
C1 C2 1.499(7) . ?
C2 C3 1.400(7) . ?
C2 C7 1.391(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(7) . ?
C4 C5 1.388(8) . ?
C4 C8 1.515(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(7) . ?
C6 C7 1.384(7) . ?
C7 H7A 0.9300 . ?
C9 C10 1.375(9) . ?
C9 C14 1.363(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(9) . ?
C12 C13 1.391(9) . ?
C12 C17 1.495(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(9) . ?
C15 C27 1.496(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(9) . ?
C17 C18 1.395(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(9) . ?
C19 C20 1.491(10) . ?
C20 C21 1.366(11) . ?
C20 C24 1.368(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.394(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.383(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(10) . ?
C27 C28 1.380(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(10) . ?
C29 H29 0.9300 . ?
C30 O6 1.237(6) 2_857 ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 49.06(13) 2_857 2_857 ?
O1 Tb1 N1 77.02(17) 2_857 4_666 ?
O1 Tb1 C1 23.83(15) 2_857 2_857 ?
O2 Tb1 O1 115.30(15) . 2_857 ?
O2 Tb1 O2 67.26(14) . 2_857 ?
O2 Tb1 O4 76.87(15) . 3_777 ?
O2 Tb1 O6 90.66(17) . . ?
O2 Tb1 N1 74.76(17) . 4_666 ?
O2 Tb1 C1 25.31(13) 2_857 2_857 ?
O2 Tb1 C1 92.30(15) . 2_857 ?
O3 Tb1 O1 75.14(15) 4_576 2_857 ?
O3 Tb1 O2 119.07(13) 4_576 2_857 ?
O3 Tb1 O2 163.35(16) 4_576 . ?
O3 Tb1 O4 87.94(15) 4_576 3_777 ?
O3 Tb1 O6 77.99(17) 4_576 . ?
O3 Tb1 N1 121.38(18) 4_576 4_666 ?
O3 Tb1 C1 95.95(15) 4_576 2_857 ?
O4 Tb1 O1 150.01(16) 3_777 2_857 ?
O4 Tb1 O2 127.30(13) 3_777 2_857 ?
O4 Tb1 N1 132.79(16) 3_777 4_666 ?
O4 Tb1 C1 143.16(15) 3_777 2_857 ?
O6 Tb1 O1 80.38(16) . 2_857 ?
O6 Tb1 O2 71.32(15) . 2_857 ?
O6 Tb1 O4 71.87(15) . 3_777 ?
O6 Tb1 N1 144.25(18) . 4_666 ?
O6 Tb1 C1 73.19(16) . 2_857 ?
O7 Tb1 O1 120.87(13) . 2_857 ?
O7 Tb1 O2 103.40(12) . . ?
O7 Tb1 O2 144.98(16) . 2_857 ?
O7 Tb1 O3 79.91(14) . 4_576 ?
O7 Tb1 O4 78.93(15) . 3_777 ?
O7 Tb1 O6 143.70(18) . . ?
O7 Tb1 N1 72.04(18) . 4_666 ?
O7 Tb1 C1 137.86(15) . 2_857 ?
N1 Tb1 O2 72.94(15) 4_666 2_857 ?
N1 Tb1 C1 74.97(16) 4_666 2_857 ?
C1 O1 Tb1 105.3(3) . 2_857 ?
Tb1 O2 Tb1 105.89(14) . 2_857 ?
C1 O2 Tb1 83.9(3) . 2_857 ?
C1 O2 Tb1 156.1(4) . . ?
C8 O3 Tb1 139.1(4) . 4_575 ?
C8 O4 Tb1 139.6(4) . 3_777 ?
C6 O5 C9 115.1(4) . . ?
C30 O6 Tb1 129.7(5) . . ?
Tb1 O7 Tb1 135.0(3) . 2_757 ?
Tb1 O7 H7 112.5 . . ?
Tb1 O7 H7 112.5 2_757 . ?
C25 N1 Tb1 116.8(4) . 4_465 ?
C29 N1 Tb1 128.1(5) . 4_465 ?
C29 N1 C25 115.0(6) . . ?
C22 N2 C23 113.9(9) . . ?
C19 N3 C15 118.4(6) . . ?
O1 C1 Tb1 50.8(3) . 2_857 ?
O1 C1 O2 121.4(5) . . ?
O1 C1 C2 119.3(5) . . ?
O2 C1 Tb1 70.8(3) . 2_857 ?
O2 C1 C2 119.3(5) . . ?
C2 C1 Tb1 169.4(4) . 2_857 ?
C3 C2 C1 117.8(5) . . ?
C7 C2 C1 122.2(5) . . ?
C7 C2 C3 119.9(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C8 118.6(5) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 C8 120.7(5) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
O5 C6 C5 122.6(5) . . ?
C7 C6 O5 117.1(5) . . ?
C7 C6 C5 120.1(5) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 H7A 119.8 . . ?
O3 C8 O4 125.4(5) . . ?
O3 C8 C4 117.8(5) . . ?
O4 C8 C4 116.8(5) . . ?
C10 C9 O5 120.5(6) . . ?
C14 C9 O5 119.4(6) . . ?
C14 C9 C10 120.1(6) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.4(6) . . ?
C11 C12 C17 121.6(6) . . ?
C13 C12 C17 121.0(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 120.2(6) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N3 C15 C16 122.2(6) . . ?
N3 C15 C27 114.9(6) . . ?
C16 C15 C27 122.9(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 121.4(6) . . ?
C16 C17 C18 116.8(6) . . ?
C18 C17 C12 121.8(6) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
N3 C19 C18 121.9(6) . . ?
N3 C19 C20 116.4(6) . . ?
C18 C19 C20 121.8(6) . . ?
C21 C20 C19 125.1(7) . . ?
C21 C20 C24 115.4(8) . . ?
C24 C20 C19 119.5(8) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(8) . . ?
C22 C21 H21 119.6 . . ?
N2 C22 C21 124.9(8) . . ?
N2 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
N2 C23 H23 116.6 . . ?
N2 C23 C24 126.7(11) . . ?
C24 C23 H23 116.6 . . ?
C20 C24 C23 118.2(10) . . ?
C20 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N1 C25 H25 117.7 . . ?
N1 C25 C26 124.6(7) . . ?
C26 C25 H25 117.7 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 118.9(7) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C15 118.6(7) . . ?
C28 C27 C15 125.0(7) . . ?
C28 C27 C26 116.4(7) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(7) . . ?
C29 C28 H28 119.7 . . ?
N1 C29 C28 124.3(7) . . ?
N1 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
O6 C30 O6 127.9(9) 2_857 . ?
O6 C30 H30 116.1 2_857 . ?
O6 C30 H30 116.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 O2 -7.0(7) 2_857 . . . ?
Tb1 O1 C1 C2 175.6(4) 2_857 . . . ?
Tb1 O2 C1 Tb1 115.9(10) . . . 2_857 ?
Tb1 O2 C1 O1 5.8(6) 2_857 . . . ?
Tb1 O2 C1 O1 121.6(9) . . . . ?
Tb1 O2 C1 C2 -61.0(12) . . . . ?
Tb1 O2 C1 C2 -176.9(5) 2_857 . . . ?
Tb1 O3 C8 O4 9.0(11) 4_575 . . . ?
Tb1 O3 C8 C4 -170.3(4) 4_575 . . . ?
Tb1 O4 C8 O3 -39.3(10) 3_777 . . . ?
Tb1 O4 C8 C4 140.0(5) 3_777 . . . ?
Tb1 O6 C30 O6 -33.8(3) . . . 2_857 ?
Tb1 N1 C25 C26 169.5(8) 4_465 . . . ?
Tb1 N1 C29 C28 -171.1(7) 4_465 . . . ?
Tb1 C1 C2 C3 1(2) 2_857 . . . ?
Tb1 C1 C2 C7 -178.6(18) 2_857 . . . ?
O1 C1 C2 C3 -18.1(8) . . . . ?
O1 C1 C2 C7 162.6(6) . . . . ?
O2 C1 C2 C3 164.5(5) . . . . ?
O2 C1 C2 C7 -14.8(9) . . . . ?
O5 C6 C7 C2 180.0(5) . . . . ?
O5 C9 C10 C11 -179.7(6) . . . . ?
O5 C9 C14 C13 179.6(6) . . . . ?
N1 C25 C26 C27 4.3(15) . . . . ?
N2 C23 C24 C20 1(2) . . . . ?
N3 C15 C16 C17 -0.9(12) . . . . ?
N3 C15 C27 C26 27.4(11) . . . . ?
N3 C15 C27 C28 -155.0(8) . . . . ?
N3 C19 C20 C21 177.4(8) . . . . ?
N3 C19 C20 C24 -1.8(12) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
C1 C2 C7 C6 -177.9(5) . . . . ?
C2 C3 C4 C5 -3.1(8) . . . . ?
C2 C3 C4 C8 173.4(5) . . . . ?
C3 C2 C7 C6 2.9(9) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C3 C4 C8 O3 10.0(8) . . . . ?
C3 C4 C8 O4 -169.4(5) . . . . ?
C4 C5 C6 O5 177.6(5) . . . . ?
C4 C5 C6 C7 2.4(9) . . . . ?
C5 C4 C8 O3 -173.5(6) . . . . ?
C5 C4 C8 O4 7.1(8) . . . . ?
C5 C6 C7 C2 -4.6(9) . . . . ?
C6 O5 C9 C10 -102.2(7) . . . . ?
C6 O5 C9 C14 80.0(8) . . . . ?
C7 C2 C3 C4 1.0(8) . . . . ?
C8 C4 C5 C6 -175.0(5) . . . . ?
C9 O5 C6 C5 43.0(8) . . . . ?
C9 O5 C6 C7 -141.7(6) . . . . ?
C9 C10 C11 C12 1.0(11) . . . . ?
C10 C9 C14 C13 1.8(11) . . . . ?
C10 C11 C12 C13 0.1(11) . . . . ?
C10 C11 C12 C17 -179.6(6) . . . . ?
C11 C12 C13 C14 -0.2(11) . . . . ?
C11 C12 C17 C16 -157.3(7) . . . . ?
C11 C12 C17 C18 21.3(10) . . . . ?
C12 C13 C14 C9 -0.7(12) . . . . ?
C12 C17 C18 C19 -179.9(6) . . . . ?
C13 C12 C17 C16 23.1(10) . . . . ?
C13 C12 C17 C18 -158.3(7) . . . . ?
C14 C9 C10 C11 -1.9(10) . . . . ?
C15 N3 C19 C18 2.0(11) . . . . ?
C15 N3 C19 C20 -179.0(6) . . . . ?
C15 C16 C17 C12 -179.3(6) . . . . ?
C15 C16 C17 C18 2.0(11) . . . . ?
C15 C27 C28 C29 179.9(8) . . . . ?
C16 C15 C27 C26 -151.5(8) . . . . ?
C16 C15 C27 C28 26.1(13) . . . . ?
C16 C17 C18 C19 -1.2(11) . . . . ?
C17 C12 C13 C14 179.5(7) . . . . ?
C17 C18 C19 N3 -0.8(11) . . . . ?
C17 C18 C19 C20 -179.8(7) . . . . ?
C18 C19 C20 C21 -3.6(12) . . . . ?
C18 C19 C20 C24 177.3(10) . . . . ?
C19 N3 C15 C16 -1.2(11) . . . . ?
C19 N3 C15 C27 179.9(6) . . . . ?
C19 C20 C21 C22 179.2(8) . . . . ?
C19 C20 C24 C23 -179.6(11) . . . . ?
C20 C21 C22 N2 -0.2(15) . . . . ?
C21 C20 C24 C23 1.2(18) . . . . ?
C22 N2 C23 C24 -3(2) . . . . ?
C23 N2 C22 C21 2.2(18) . . . . ?
C24 C20 C21 C22 -1.6(14) . . . . ?
C25 N1 C29 C28 4.6(13) . . . . ?
C25 C26 C27 C15 178.3(8) . . . . ?
C25 C26 C27 C28 0.4(13) . . . . ?
C26 C27 C28 C29 -2.4(13) . . . . ?
C27 C15 C16 C17 178.0(7) . . . . ?
C27 C28 C29 N1 -0.2(15) . . . . ?
C29 N1 C25 C26 -6.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
