# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_102_eu
_database_code_depnum_ccdc_archive 'CCDC 2005666'
loop_
_audit_author_name
_audit_author_address
'Berthold Kersting'
;University of Leipzig
Germany
;
_audit_update_record             
;
2020-05-25 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H102 Cl8 Eu2 N4 O13'
_chemical_formula_weight         2095.32

# start Validation Reply Form
_vrf_PLAT420_102_eu              
;
PROBLEM: D-H Without Acceptor       O13      --H13      .     Please Check 
RESPONSE: Isolated MeOH solvate molecule surrounded by CHCl3 molecules.
;
# end Validation Reply Form

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'
Cl Cl 0.3639 0.7018 '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'
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'

_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                   14.6466(3)
_cell_length_b                   33.1024(7)
_cell_length_c                   20.4799(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.101(2)
_cell_angle_gamma                90
_cell_volume                     9324.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6390
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      26.87

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             4264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    12.147
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.281
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_process_details   
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117925
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.480
_diffrn_reflns_theta_max         70.631
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17529
_reflns_number_gt                10619
_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       'STOE  software'
_computing_cell_refinement       'STOE  software'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ' ORTEP  for Windows '
_computing_publication_material  ' POVRAY for Windows '

_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)+(0.0591P)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         17529
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.817
_refine_ls_shift/su_max          0.003
_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
C91 C 0.0274(5) 0.6217(3) -0.0532(4) 0.104(3) Uani 1 1 d . . . . .
H91A H 0.075160 0.599451 -0.037442 0.125 Uiso 1 1 calc R U . . .
H91B H 0.049994 0.644400 -0.020147 0.125 Uiso 1 1 calc R U . . .
Cl1 Cl -0.08659(14) 0.60504(6) -0.05314(10) 0.0938(5) Uani 1 1 d . . . . .
Cl2 Cl 0.02179(15) 0.63754(8) -0.13664(12) 0.1142(7) Uani 1 1 d . . . . .
C92 C -0.0442(9) 0.5204(3) 0.2545(6) 0.163(5) Uani 1 1 d . . . . .
H92A H 0.013259 0.537690 0.260635 0.195 Uiso 1 1 calc R U . . .
H92B H -0.084796 0.521376 0.204619 0.195 Uiso 1 1 calc R U . . .
Cl3 Cl -0.00341(19) 0.47092(7) 0.27402(18) 0.1500(11) Uani 1 1 d . . . . .
Cl4 Cl -0.10446(19) 0.53987(10) 0.29713(17) 0.1566(11) Uani 1 1 d . . . . .
C93 C 0.0175(6) 0.7844(2) -0.0303(4) 0.102(2) Uani 1 1 d . . . . .
H93A H 0.002825 0.771392 0.008515 0.122 Uiso 1 1 calc R U . . .
H93B H -0.035533 0.803663 -0.053164 0.122 Uiso 1 1 calc R U . . .
Cl5 Cl 0.02167(18) 0.74840(9) -0.08870(14) 0.1513(11) Uani 1 1 d . . . . .
Cl6 Cl 0.1262(2) 0.81032(8) 0.00229(19) 0.1725(14) Uani 1 1 d . . . . .
C94 C 0.3768(9) 0.4640(2) 0.0309(5) 0.148(4) Uani 1 1 d . . . . .
H94A H 0.436292 0.473383 0.068221 0.178 Uiso 1 1 calc R U . . .
H94B H 0.321724 0.480838 0.032522 0.178 Uiso 1 1 calc R U . . .
Cl7 Cl 0.3562(3) 0.41645(8) 0.04433(16) 0.2007(17) Uani 1 1 d . . . . .
Cl8 Cl 0.3915(4) 0.47005(12) -0.0504(2) 0.251(2) Uani 1 1 d . . . . .
C95 C -0.0266(10) 0.7013(3) 0.0738(7) 0.185(6) Uani 1 1 d . . . . .
H95E H -0.041596 0.700172 0.116869 0.277 Uiso 1 1 calc R U . . .
H95F H -0.045177 0.675687 0.048653 0.277 Uiso 1 1 calc R U . . .
H95D H -0.062857 0.723470 0.044680 0.277 Uiso 1 1 calc R U . . .
O13 O 0.0652(8) 0.7072(3) 0.0886(7) 0.261(6) Uani 1 1 d . . . . .
H13 H 0.089138 0.689385 0.069988 0.391 Uiso 1 1 d R U . . .
Eu1 Eu 0.38168(2) 0.32368(2) 0.43604(2) 0.03799(8) Uani 1 1 d . . . . .
Eu2 Eu 0.41263(2) 0.57065(2) 0.22841(2) 0.04031(8) Uani 1 1 d . . . . .
N1 N 0.5625(3) 0.31689(11) 0.4949(2) 0.0449(10) Uani 1 1 d . . . . .
N2 N 0.4194(3) 0.50229(11) 0.3930(2) 0.0434(10) Uani 1 1 d . . . . .
N3 N 0.5736(3) 0.55597(11) 0.2163(2) 0.0498(11) Uani 1 1 d . . . . .
N4 N 0.3386(3) 0.39199(12) 0.2505(2) 0.0443(10) Uani 1 1 d . . . . .
O1 O 0.4358(2) 0.27289(9) 0.53398(17) 0.0472(8) Uani 1 1 d . . . . .
O2 O 0.3206(2) 0.26696(9) 0.38818(17) 0.0474(8) Uani 1 1 d . . . . .
O3 O 0.2287(2) 0.35292(9) 0.34351(17) 0.0437(8) Uani 1 1 d . . . . .
O4 O 0.2970(2) 0.34149(10) 0.49793(18) 0.0466(8) Uani 1 1 d . . . . .
O5 O 0.4480(2) 0.38565(9) 0.44326(18) 0.0438(8) Uani 1 1 d . . . . .
O6 O 0.4656(2) 0.61955(10) 0.1557(2) 0.0537(9) Uani 1 1 d . . . . .
O7 O 0.3709(2) 0.62792(9) 0.26242(18) 0.0500(9) Uani 1 1 d . . . . .
O8 O 0.2706(2) 0.54849(9) 0.26571(17) 0.0443(8) Uani 1 1 d . . . . .
O9 O 0.3029(2) 0.56682(10) 0.12740(18) 0.0519(9) Uani 1 1 d . . . . .
O10 O 0.4280(2) 0.50253(9) 0.22679(19) 0.0480(9) Uani 1 1 d . . . . .
O11 O 0.4283(3) 0.32901(10) 0.33200(18) 0.0498(9) Uani 1 1 d . . . . .
H11A H 0.414376 0.350606 0.309193 0.075 Uiso 1 1 calc R U . . .
O12 O 0.5100(3) 0.55912(9) 0.34773(18) 0.0503(9) Uani 1 1 d . . . . .
H12A H 0.484835 0.539852 0.362213 0.075 Uiso 1 1 calc R U . . .
C1 C 0.3416(4) 0.21252(15) 0.5239(3) 0.0524(13) Uani 1 1 d . . . . .
C2 C 0.3751(4) 0.19538(15) 0.4662(3) 0.0527(13) Uani 1 1 d . . . . .
H2A H 0.431272 0.211181 0.463866 0.063 Uiso 1 1 calc R U . . .
H2B H 0.396462 0.167049 0.477332 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2949(4) 0.19689(14) 0.3972(3) 0.0471(13) Uani 1 1 d . . . . .
C4 C 0.2397(4) 0.16283(15) 0.3672(3) 0.0505(14) Uani 1 1 d . . . . .
H4 H 0.254354 0.137622 0.390645 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1647(4) 0.16506(15) 0.3043(3) 0.0527(14) Uani 1 1 d . . . . .
H5 H 0.130162 0.141329 0.283914 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1398(4) 0.20184(15) 0.2709(3) 0.0514(13) Uani 1 1 d . . . . .
H6 H 0.086764 0.203406 0.228228 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1918(4) 0.23649(14) 0.2992(3) 0.0443(12) Uani 1 1 d . . . . .
C8 C 0.1617(4) 0.27801(15) 0.2657(3) 0.0482(12) Uani 1 1 d . . . . .
H8A H 0.220275 0.293473 0.267292 0.058 Uiso 1 1 calc R U . . .
H8B H 0.120218 0.274645 0.216426 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1059(4) 0.30114(15) 0.3046(3) 0.0452(12) Uani 1 1 d . . . . .
C10 C 0.0175(4) 0.28613(16) 0.3033(3) 0.0545(14) Uani 1 1 d . . . . .
H10 H -0.008086 0.262659 0.276599 0.065 Uiso 1 1 calc R U . . .
C11 C -0.0344(4) 0.30426(16) 0.3397(3) 0.0583(15) Uani 1 1 d . . . . .
H11 H -0.095914 0.293772 0.337104 0.070 Uiso 1 1 calc R U . . .
C12 C 0.0030(4) 0.33769(16) 0.3800(3) 0.0538(14) Uani 1 1 d . . . . .
H12 H -0.032444 0.349783 0.405992 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0917(3) 0.35393(14) 0.3832(3) 0.0456(12) Uani 1 1 d . . . . .
C14 C 0.1326(4) 0.38884(15) 0.4337(3) 0.0524(14) Uani 1 1 d . . . . .
H14A H 0.190874 0.399932 0.425946 0.063 Uiso 1 1 calc R U . . .
H14B H 0.083525 0.410640 0.424465 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1596(4) 0.37521(15) 0.5080(3) 0.0498(13) Uani 1 1 d . . . . .
C16 C 0.1043(4) 0.38490(17) 0.5489(3) 0.0628(16) Uani 1 1 d . . . . .
H16 H 0.048181 0.401336 0.530255 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1300(5) 0.37100(19) 0.6162(4) 0.0714(18) Uani 1 1 d . . . . .
H17 H 0.091864 0.378141 0.643786 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2113(5) 0.34656(18) 0.6439(3) 0.0628(16) Uani 1 1 d . . . . .
H18 H 0.228240 0.336980 0.690317 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2680(4) 0.33605(15) 0.6046(3) 0.0512(13) Uani 1 1 d . . . . .
C20 C 0.3542(4) 0.30824(15) 0.6331(3) 0.0544(14) Uani 1 1 d . . . . .
H20A H 0.372325 0.306439 0.684265 0.065 Uiso 1 1 calc R U . . .
H20B H 0.410295 0.319660 0.622844 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3325(4) 0.26611(16) 0.6019(3) 0.0522(13) Uani 1 1 d . . . . .
C22 C 0.2652(4) 0.24308(17) 0.6210(3) 0.0649(16) Uani 1 1 d . . . . .
H22 H 0.238063 0.253556 0.653505 0.078 Uiso 1 1 calc R U . . .
C23 C 0.2383(5) 0.20486(18) 0.5924(3) 0.0724(18) Uani 1 1 d . . . . .
H23 H 0.193906 0.189062 0.606218 0.087 Uiso 1 1 calc R U . . .
C24 C 0.2752(4) 0.19011(17) 0.5448(3) 0.0644(16) Uani 1 1 d . . . . .
H24 H 0.255628 0.164134 0.525248 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3694(4) 0.24986(15) 0.5544(3) 0.0487(13) Uani 1 1 d . . . . .
C26 C 0.2425(4) 0.35082(14) 0.5359(3) 0.0458(12) Uani 1 1 d . . . . .
C27 C 0.1408(3) 0.33558(14) 0.3440(3) 0.0413(11) Uani 1 1 d . . . . .
C28 C 0.2698(4) 0.23433(14) 0.3614(3) 0.0438(12) Uani 1 1 d . . . . .
C29 C 0.5380(4) 0.26587(15) 0.5730(3) 0.0513(13) Uani 1 1 d . . . . .
H29A H 0.549167 0.237179 0.587152 0.062 Uiso 1 1 calc R U . . .
H29B H 0.559622 0.282914 0.615309 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5929(4) 0.27689(14) 0.5250(3) 0.0499(13) Uani 1 1 d . . . . .
H30A H 0.663598 0.276940 0.551253 0.060 Uiso 1 1 calc R U . . .
H30B H 0.579673 0.256577 0.487358 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6304(4) 0.34221(14) 0.4992(3) 0.0456(12) Uani 1 1 d . . . . .
H31 H 0.694998 0.332718 0.521076 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6206(3) 0.38372(14) 0.4747(3) 0.0428(12) Uani 1 1 d . . . . .
C33 C 0.7049(4) 0.40480(14) 0.4784(3) 0.0454(12) Uani 1 1 d . . . . .
H33 H 0.765163 0.390808 0.494994 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7057(4) 0.44527(14) 0.4592(3) 0.0440(12) Uani 1 1 d . . . . .
C35 C 0.6171(3) 0.46452(14) 0.4378(3) 0.0436(12) Uani 1 1 d . . . . .
H35 H 0.614873 0.492260 0.425434 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5309(3) 0.44557(13) 0.4333(3) 0.0402(11) Uani 1 1 d . . . . .
C37 C 0.5287(3) 0.40363(13) 0.4495(3) 0.0403(11) Uani 1 1 d . . . . .
C38 C 0.4390(3) 0.46671(14) 0.4172(3) 0.0419(11) Uani 1 1 d . . . . .
H38 H 0.387917 0.452430 0.425688 0.050 Uiso 1 1 calc R U . . .
C39 C 0.8021(4) 0.46568(15) 0.4640(3) 0.0504(13) Uani 1 1 d . . . . .
C40 C 0.8757(4) 0.4627(2) 0.5382(3) 0.0704(18) Uani 1 1 d . . . . .
H40A H 0.887749 0.434233 0.551428 0.106 Uiso 1 1 calc R U . . .
H40B H 0.849513 0.476375 0.570437 0.106 Uiso 1 1 calc R U . . .
H40C H 0.936772 0.475646 0.540208 0.106 Uiso 1 1 calc R U . . .
C41 C 0.8453(4) 0.44419(17) 0.4152(3) 0.0647(16) Uani 1 1 d . . . . .
H41A H 0.854410 0.415491 0.427484 0.097 Uiso 1 1 calc R U . . .
H41B H 0.908228 0.456347 0.419764 0.097 Uiso 1 1 calc R U . . .
H41C H 0.801020 0.446963 0.367111 0.097 Uiso 1 1 calc R U . . .
C42 C 0.7872(4) 0.51026(16) 0.4444(4) 0.082(2) Uani 1 1 d . . . . .
H42A H 0.850341 0.522880 0.451076 0.122 Uiso 1 1 calc R U . . .
H42B H 0.756300 0.523764 0.473951 0.122 Uiso 1 1 calc R U . . .
H42C H 0.745548 0.512771 0.395557 0.122 Uiso 1 1 calc R U . . .
C43 C 0.3205(3) 0.51648(15) 0.3817(3) 0.0484(13) Uani 1 1 d . . . . .
H43A H 0.323329 0.544689 0.398312 0.058 Uiso 1 1 calc R U . . .
H43B H 0.291514 0.499714 0.409519 0.058 Uiso 1 1 calc R U . . .
C44 C 0.2571(4) 0.51474(14) 0.3075(3) 0.0506(13) Uani 1 1 d . . . . .
H44A H 0.270142 0.489199 0.287143 0.061 Uiso 1 1 calc R U . . .
H44B H 0.188414 0.514232 0.305005 0.061 Uiso 1 1 calc R U . . .
C45 C 0.3803(4) 0.68219(15) 0.1296(3) 0.0558(14) Uani 1 1 d . . . . .
C46 C 0.4261(4) 0.69620(15) 0.2040(3) 0.0626(16) Uani 1 1 d . . . . .
H46A H 0.479020 0.677311 0.228935 0.075 Uiso 1 1 calc R U . . .
H46B H 0.455507 0.723165 0.204279 0.075 Uiso 1 1 calc R U . . .
C47 C 0.3550(4) 0.69866(15) 0.2421(3) 0.0544(14) Uani 1 1 d . . . . .
C48 C 0.3105(5) 0.73473(16) 0.2498(3) 0.0698(18) Uani 1 1 d . . . . .
H48 H 0.328419 0.759127 0.232958 0.084 Uiso 1 1 calc R U . . .
C49 C 0.2419(5) 0.73580(16) 0.2812(3) 0.0700(18) Uani 1 1 d . . . . .
H49 H 0.213398 0.760836 0.286336 0.084 Uiso 1 1 calc R U . . .
C50 C 0.2136(4) 0.70054(16) 0.3055(3) 0.0611(15) Uani 1 1 d . . . . .
H50 H 0.165541 0.701392 0.326994 0.073 Uiso 1 1 calc R U . . .
C51 C 0.2563(4) 0.66357(14) 0.2983(3) 0.0527(14) Uani 1 1 d . . . . .
C52 C 0.2206(4) 0.62398(15) 0.3180(3) 0.0532(14) Uani 1 1 d . . . . .
H52A H 0.183961 0.629211 0.349781 0.064 Uiso 1 1 calc R U . . .
H52B H 0.276764 0.606493 0.342569 0.064 Uiso 1 1 calc R U . . .
C53 C 0.1551(4) 0.60269(14) 0.2527(3) 0.0473(12) Uani 1 1 d . . . . .
C54 C 0.0672(4) 0.61969(16) 0.2141(3) 0.0594(15) Uani 1 1 d . . . . .
H54 H 0.046197 0.643332 0.231067 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0093(4) 0.60374(17) 0.1523(3) 0.0616(15) Uani 1 1 d . . . . .
H55 H -0.051433 0.615880 0.127284 0.074 Uiso 1 1 calc R U . . .
C56 C 0.0397(4) 0.57001(16) 0.1265(3) 0.0559(14) Uani 1 1 d . . . . .
H56 H 0.000184 0.559482 0.082745 0.067 Uiso 1 1 calc R U . . .
C57 C 0.1262(3) 0.55103(14) 0.1626(3) 0.0426(12) Uani 1 1 d . . . . .
C58 C 0.1586(4) 0.51451(14) 0.1302(3) 0.0491(13) Uani 1 1 d . . . . .
H58A H 0.220025 0.503760 0.163605 0.059 Uiso 1 1 calc R U . . .
H58B H 0.108763 0.493043 0.121297 0.059 Uiso 1 1 calc R U . . .
C59 C 0.1739(4) 0.52498(15) 0.0630(3) 0.0523(13) Uani 1 1 d . . . . .
C60 C 0.1207(5) 0.5088(2) -0.0004(3) 0.0787(19) Uani 1 1 d . . . . .
H60 H 0.069981 0.490202 -0.003260 0.094 Uiso 1 1 calc R U . . .
C61 C 0.1390(6) 0.5187(2) -0.0593(4) 0.104(3) Uani 1 1 d . . . . .
H61 H 0.099983 0.507624 -0.102690 0.124 Uiso 1 1 calc R U . . .
C62 C 0.2142(6) 0.5450(2) -0.0566(3) 0.083(2) Uani 1 1 d . . . . .
H62 H 0.227120 0.551459 -0.097716 0.100 Uiso 1 1 calc R U . . .
C63 C 0.2702(5) 0.56161(16) 0.0066(3) 0.0602(15) Uani 1 1 d . . . . .
C64 C 0.3596(4) 0.58775(16) 0.0151(3) 0.0606(15) Uani 1 1 d . . . . .
H64A H 0.370588 0.589292 -0.029858 0.073 Uiso 1 1 calc R U . . .
H64B H 0.417400 0.574942 0.049357 0.073 Uiso 1 1 calc R U . . .
C65 C 0.3479(4) 0.63054(17) 0.0396(3) 0.0576(15) Uani 1 1 d . . . . .
C66 C 0.2828(4) 0.65638(17) -0.0064(3) 0.0611(15) Uani 1 1 d . . . . .
H66 H 0.249692 0.647920 -0.052853 0.073 Uiso 1 1 calc R U . . .
C67 C 0.2655(5) 0.69408(19) 0.0144(3) 0.0665(17) Uani 1 1 d . . . . .
H67 H 0.220364 0.711450 -0.017719 0.080 Uiso 1 1 calc R U . . .
C68 C 0.3125(4) 0.70693(17) 0.0809(3) 0.0629(16) Uani 1 1 d . . . . .
H68 H 0.299129 0.733089 0.094386 0.076 Uiso 1 1 calc R U . . .
C69 C 0.3979(4) 0.64468(15) 0.1063(3) 0.0543(15) Uani 1 1 d . . . . .
C70 C 0.2499(4) 0.55163(15) 0.0666(3) 0.0505(13) Uani 1 1 d . . . . .
C71 C 0.1826(3) 0.56740(14) 0.2261(3) 0.0418(11) Uani 1 1 d . . . . .
C72 C 0.3289(4) 0.66244(14) 0.2679(3) 0.0501(13) Uani 1 1 d . . . . .
C73 C 0.5625(4) 0.61918(16) 0.1523(3) 0.0615(16) Uani 1 1 d . . . . .
H73A H 0.588565 0.647002 0.155912 0.074 Uiso 1 1 calc R U . . .
H73B H 0.561821 0.607307 0.107780 0.074 Uiso 1 1 calc R U . . .
C74 C 0.6238(4) 0.59396(14) 0.2125(3) 0.0583(15) Uani 1 1 d . . . . .
H74A H 0.686794 0.587855 0.206850 0.070 Uiso 1 1 calc R U . . .
H74B H 0.637011 0.609265 0.256342 0.070 Uiso 1 1 calc R U . . .
C75 C 0.6191(4) 0.52255(15) 0.2189(3) 0.0496(13) Uani 1 1 d . . . . .
H75 H 0.682873 0.524427 0.216944 0.060 Uiso 1 1 calc R U . . .
C76 C 0.5837(4) 0.48220(14) 0.2245(3) 0.0439(12) Uani 1 1 d . . . . .
C77 C 0.6467(4) 0.44977(14) 0.2267(3) 0.0481(13) Uani 1 1 d . . . . .
H77 H 0.708932 0.455586 0.224180 0.058 Uiso 1 1 calc R U . . .
C78 C 0.6225(4) 0.40964(14) 0.2324(3) 0.0476(13) Uani 1 1 d . . . . .
C79 C 0.5306(4) 0.40261(14) 0.2357(3) 0.0464(12) Uani 1 1 d . . . . .
H79 H 0.512135 0.375527 0.240221 0.056 Uiso 1 1 calc R U . . .
C80 C 0.4650(4) 0.43302(14) 0.2328(3) 0.0432(11) Uani 1 1 d . . . . .
C81 C 0.4903(4) 0.47463(13) 0.2280(3) 0.0432(12) Uani 1 1 d . . . . .
C82 C 0.3662(4) 0.42417(14) 0.2294(3) 0.0422(11) Uani 1 1 d . . . . .
H82 H 0.318255 0.444239 0.209699 0.051 Uiso 1 1 calc R U . . .
C83 C 0.6889(4) 0.37345(15) 0.2339(3) 0.0541(14) Uani 1 1 d . . . . .
C84 C 0.7871(4) 0.38668(17) 0.2295(4) 0.0726(19) Uani 1 1 d . . . . .
H84A H 0.776182 0.401837 0.186396 0.109 Uiso 1 1 calc R U . . .
H84B H 0.826701 0.362770 0.229922 0.109 Uiso 1 1 calc R U . . .
H84C H 0.820963 0.403881 0.269449 0.109 Uiso 1 1 calc R U . . .
C85 C 0.6367(5) 0.34587(17) 0.1712(3) 0.0705(18) Uani 1 1 d . . . . .
H85A H 0.575079 0.336434 0.174637 0.106 Uiso 1 1 calc R U . . .
H85B H 0.678085 0.322590 0.171326 0.106 Uiso 1 1 calc R U . . .
H85C H 0.623840 0.361106 0.127941 0.106 Uiso 1 1 calc R U . . .
C86 C 0.7076(4) 0.35026(16) 0.3019(3) 0.0584(15) Uani 1 1 d . . . . .
H86A H 0.743489 0.367530 0.341255 0.088 Uiso 1 1 calc R U . . .
H86B H 0.745942 0.326005 0.301877 0.088 Uiso 1 1 calc R U . . .
H86C H 0.645414 0.342413 0.306227 0.088 Uiso 1 1 calc R U . . .
C87 C 0.2341(3) 0.38896(16) 0.2392(3) 0.0486(13) Uani 1 1 d . . . . .
H87A H 0.208725 0.363015 0.216067 0.058 Uiso 1 1 calc R U . . .
H87B H 0.199019 0.411146 0.208370 0.058 Uiso 1 1 calc R U . . .
C88 C 0.2163(4) 0.39138(14) 0.3068(3) 0.0512(13) Uani 1 1 d . . . . .
H88A H 0.261520 0.411392 0.337108 0.061 Uiso 1 1 calc R U . . .
H88B H 0.149224 0.401208 0.297839 0.061 Uiso 1 1 calc R U . . .
C89 C 0.4377(5) 0.29753(17) 0.2882(4) 0.0758(19) Uani 1 1 d . . . . .
H89A H 0.416146 0.272063 0.302551 0.114 Uiso 1 1 calc R U . . .
H89B H 0.505917 0.295116 0.291709 0.114 Uiso 1 1 calc R U . . .
H89C H 0.397593 0.303574 0.240053 0.114 Uiso 1 1 calc R U . . .
C90 C 0.5497(5) 0.58774(18) 0.4027(3) 0.0749(19) Uani 1 1 d . . . . .
H90A H 0.609509 0.599277 0.399351 0.112 Uiso 1 1 calc R U . . .
H90B H 0.564260 0.574151 0.447671 0.112 Uiso 1 1 calc R U . . .
H90C H 0.502362 0.609372 0.398736 0.112 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
C91 Cl1 1.759(7) . ?
C91 Cl2 1.761(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 Cl4 1.577(9) . ?
C92 Cl3 1.741(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 Cl5 1.703(7) . ?
C93 Cl6 1.729(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 Cl7 1.645(8) . ?
C94 Cl8 1.762(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 O13 1.288(13) . ?
C95 H95E 0.9800 . ?
C95 H95F 0.9800 . ?
C95 H95D 0.9800 . ?
O13 H13 0.8400 . ?
Eu1 O4 2.139(3) . ?
Eu1 O2 2.164(3) . ?
Eu1 O5 2.253(3) . ?
Eu1 N1 2.514(4) . ?
Eu1 O1 2.527(3) . ?
Eu1 O3 2.574(3) . ?
Eu2 O9 2.143(4) . ?
Eu2 O7 2.179(3) . ?
Eu2 O10 2.268(3) . ?
Eu2 O6 2.496(3) . ?
Eu2 N3 2.501(4) . ?
Eu2 O8 2.558(3) . ?
N1 C31 1.281(6) . ?
N1 C30 1.464(6) . ?
N2 C38 1.272(6) . ?
N2 C43 1.464(6) . ?
N3 C75 1.284(6) . ?
N3 C74 1.472(6) . ?
N4 C82 1.267(6) . ?
N4 C87 1.470(6) . ?
O1 C25 1.407(6) . ?
O1 C29 1.453(6) . ?
O2 C28 1.319(5) . ?
O3 C27 1.414(5) . ?
O3 C88 1.458(5) . ?
O4 C26 1.327(6) . ?
O5 C37 1.290(5) . ?
O6 C69 1.418(6) . ?
O6 C73 1.445(6) . ?
O7 C72 1.321(5) . ?
O8 C71 1.411(5) . ?
O8 C44 1.462(5) . ?
O9 C70 1.320(6) . ?
O10 C81 1.293(5) . ?
O11 C89 1.411(6) . ?
O11 H11A 0.8400 . ?
O12 C90 1.433(6) . ?
O12 H12A 0.8400 . ?
C1 C25 1.382(7) . ?
C1 C24 1.402(7) . ?
C1 C2 1.534(7) . ?
C2 C3 1.496(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.400(7) . ?
C3 C28 1.423(7) . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(7) . ?
C6 H6 0.9500 . ?
C7 C28 1.389(7) . ?
C7 C8 1.532(7) . ?
C8 C9 1.527(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.379(7) . ?
C9 C27 1.389(7) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 C27 1.388(7) . ?
C13 C14 1.529(7) . ?
C14 C15 1.504(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.388(7) . ?
C15 C26 1.406(7) . ?
C16 C17 1.378(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C26 1.414(7) . ?
C19 C20 1.509(8) . ?
C20 C21 1.521(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.375(7) . ?
C21 C22 1.403(7) . ?
C22 C23 1.393(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.358(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C29 C30 1.514(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.453(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(6) . ?
C32 C37 1.427(6) . ?
C33 C34 1.398(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(7) . ?
C34 C39 1.537(7) . ?
C35 C36 1.384(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.430(6) . ?
C36 C38 1.451(6) . ?
C38 H38 0.9500 . ?
C39 C42 1.525(7) . ?
C39 C41 1.530(7) . ?
C39 C40 1.535(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.484(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C69 1.386(8) . ?
C45 C68 1.404(7) . ?
C45 C46 1.511(8) . ?
C46 C47 1.504(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.395(7) . ?
C47 C72 1.415(7) . ?
C48 C49 1.367(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(7) . ?
C50 H50 0.9500 . ?
C51 C72 1.405(8) . ?
C51 C52 1.516(7) . ?
C52 C53 1.526(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.378(7) . ?
C53 C71 1.405(6) . ?
C54 C55 1.364(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(7) . ?
C56 H56 0.9500 . ?
C57 C71 1.389(7) . ?
C57 C58 1.530(6) . ?
C58 C59 1.509(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.373(8) . ?
C59 C70 1.402(7) . ?
C60 C61 1.364(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.386(8) . ?
C62 H62 0.9500 . ?
C63 C70 1.400(7) . ?
C63 C64 1.528(8) . ?
C64 C65 1.531(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.382(7) . ?
C65 C69 1.390(8) . ?
C66 C67 1.370(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.364(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C73 C74 1.504(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.452(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.407(6) . ?
C76 C81 1.415(7) . ?
C77 C78 1.390(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.391(7) . ?
C78 C83 1.536(6) . ?
C79 C80 1.379(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.439(6) . ?
C80 C82 1.454(6) . ?
C82 H82 0.9500 . ?
C83 C86 1.531(7) . ?
C83 C84 1.535(7) . ?
C83 C85 1.546(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.496(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

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
Cl1 C91 Cl2 111.5(4) . . ?
Cl1 C91 H91A 109.3 . . ?
Cl2 C91 H91A 109.3 . . ?
Cl1 C91 H91B 109.3 . . ?
Cl2 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
Cl4 C92 Cl3 118.1(6) . . ?
Cl4 C92 H92A 107.8 . . ?
Cl3 C92 H92A 107.8 . . ?
Cl4 C92 H92B 107.8 . . ?
Cl3 C92 H92B 107.8 . . ?
H92A C92 H92B 107.1 . . ?
Cl5 C93 Cl6 111.6(5) . . ?
Cl5 C93 H93A 109.3 . . ?
Cl6 C93 H93A 109.3 . . ?
Cl5 C93 H93B 109.3 . . ?
Cl6 C93 H93B 109.3 . . ?
H93A C93 H93B 108.0 . . ?
Cl7 C94 Cl8 110.8(5) . . ?
Cl7 C94 H94A 109.5 . . ?
Cl8 C94 H94A 109.5 . . ?
Cl7 C94 H94B 109.5 . . ?
Cl8 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
O13 C95 H95E 109.5 . . ?
O13 C95 H95F 109.5 . . ?
H95E C95 H95F 109.5 . . ?
O13 C95 H95D 109.5 . . ?
H95E C95 H95D 109.5 . . ?
H95F C95 H95D 109.5 . . ?
C95 O13 H13 110.6 . . ?
O4 Eu1 O2 105.88(12) . . ?
O4 Eu1 O5 92.00(12) . . ?
O2 Eu1 O5 157.16(12) . . ?
O4 Eu1 N1 118.07(13) . . ?
O2 Eu1 N1 110.06(12) . . ?
O5 Eu1 N1 71.97(11) . . ?
O4 Eu1 O1 78.49(12) . . ?
O2 Eu1 O1 75.54(11) . . ?
O5 Eu1 O1 122.91(11) . . ?
N1 Eu1 O1 64.46(11) . . ?
O4 Eu1 O3 78.31(11) . . ?
O2 Eu1 O3 82.70(11) . . ?
O5 Eu1 O3 87.28(10) . . ?
N1 Eu1 O3 153.26(11) . . ?
O1 Eu1 O3 142.23(10) . . ?
O9 Eu2 O7 99.23(13) . . ?
O9 Eu2 O10 88.41(13) . . ?
O7 Eu2 O10 155.54(12) . . ?
O9 Eu2 O6 75.29(12) . . ?
O7 Eu2 O6 78.77(12) . . ?
O10 Eu2 O6 125.69(12) . . ?
O9 Eu2 N3 108.22(14) . . ?
O7 Eu2 N3 125.33(13) . . ?
O10 Eu2 N3 72.77(12) . . ?
O6 Eu2 N3 64.57(12) . . ?
O9 Eu2 O8 81.62(11) . . ?
O7 Eu2 O8 78.91(11) . . ?
O10 Eu2 O8 79.29(10) . . ?
O6 Eu2 O8 144.61(10) . . ?
N3 Eu2 O8 149.87(11) . . ?
C31 N1 C30 116.5(4) . . ?
C31 N1 Eu1 129.8(3) . . ?
C30 N1 Eu1 113.6(3) . . ?
C38 N2 C43 115.9(4) . . ?
C75 N3 C74 118.4(4) . . ?
C75 N3 Eu2 131.1(3) . . ?
C74 N3 Eu2 110.1(3) . . ?
C82 N4 C87 116.1(4) . . ?
C25 O1 C29 115.9(4) . . ?
C25 O1 Eu1 122.4(3) . . ?
C29 O1 Eu1 121.7(3) . . ?
C28 O2 Eu1 170.1(3) . . ?
C27 O3 C88 113.9(3) . . ?
C27 O3 Eu1 114.0(3) . . ?
C88 O3 Eu1 129.1(3) . . ?
C26 O4 Eu1 177.3(3) . . ?
C37 O5 Eu1 141.9(3) . . ?
C69 O6 C73 115.3(4) . . ?
C69 O6 Eu2 121.5(3) . . ?
C73 O6 Eu2 122.3(3) . . ?
C72 O7 Eu2 166.0(3) . . ?
C71 O8 C44 113.3(4) . . ?
C71 O8 Eu2 112.1(3) . . ?
C44 O8 Eu2 132.9(3) . . ?
C70 O9 Eu2 159.4(3) . . ?
C81 O10 Eu2 141.5(3) . . ?
C89 O11 H11A 109.5 . . ?
C90 O12 H12A 109.5 . . ?
C25 C1 C24 117.5(5) . . ?
C25 C1 C2 123.9(5) . . ?
C24 C1 C2 118.6(5) . . ?
C3 C2 C1 111.1(4) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C28 117.8(5) . . ?
C4 C3 C2 122.4(5) . . ?
C28 C3 C2 119.7(4) . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C28 120.0(5) . . ?
C6 C7 C8 121.5(5) . . ?
C28 C7 C8 118.4(4) . . ?
C9 C8 C7 109.9(4) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C27 117.5(5) . . ?
C10 C9 C8 118.5(5) . . ?
C27 C9 C8 124.0(4) . . ?
C11 C10 C9 121.6(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C27 117.8(5) . . ?
C12 C13 C14 117.9(5) . . ?
C27 C13 C14 124.1(4) . . ?
C15 C14 C13 111.3(4) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C26 119.3(5) . . ?
C16 C15 C14 122.5(5) . . ?
C26 C15 C14 118.2(5) . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C26 119.1(5) . . ?
C18 C19 C20 121.2(5) . . ?
C26 C19 C20 119.7(5) . . ?
C19 C20 C21 111.7(4) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C25 C21 C22 118.0(5) . . ?
C25 C21 C20 125.4(5) . . ?
C22 C21 C20 116.5(5) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C1 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C1 C24 H24 119.4 . . ?
C21 C25 C1 123.0(5) . . ?
C21 C25 O1 118.6(4) . . ?
C1 C25 O1 118.4(5) . . ?
O4 C26 C15 120.3(5) . . ?
O4 C26 C19 119.8(5) . . ?
C15 C26 C19 119.9(5) . . ?
C13 C27 C9 122.4(4) . . ?
C13 C27 O3 118.7(4) . . ?
C9 C27 O3 118.9(4) . . ?
O2 C28 C7 120.5(4) . . ?
O2 C28 C3 119.3(5) . . ?
C7 C28 C3 120.2(5) . . ?
O1 C29 C30 106.3(4) . . ?
O1 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
N1 C30 C29 109.8(4) . . ?
N1 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
N1 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N1 C31 C32 127.8(5) . . ?
N1 C31 H31 116.1 . . ?
C32 C31 H31 116.1 . . ?
C33 C32 C37 119.7(4) . . ?
C33 C32 C31 118.2(4) . . ?
C37 C32 C31 122.1(4) . . ?
C32 C33 C34 123.8(5) . . ?
C32 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C35 C34 C33 115.8(4) . . ?
C35 C34 C39 124.2(4) . . ?
C33 C34 C39 120.0(4) . . ?
C34 C35 C36 123.4(4) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C35 C36 C37 121.2(4) . . ?
C35 C36 C38 123.4(4) . . ?
C37 C36 C38 115.3(4) . . ?
O5 C37 C32 122.8(4) . . ?
O5 C37 C36 121.2(4) . . ?
C32 C37 C36 116.0(4) . . ?
N2 C38 C36 127.0(5) . . ?
N2 C38 H38 116.5 . . ?
C36 C38 H38 116.5 . . ?
C42 C39 C41 109.4(5) . . ?
C42 C39 C40 108.1(5) . . ?
C41 C39 C40 108.1(5) . . ?
C42 C39 C34 111.3(4) . . ?
C41 C39 C34 109.3(4) . . ?
C40 C39 C34 110.6(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C44 112.7(4) . . ?
N2 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
N2 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
O8 C44 C43 114.0(4) . . ?
O8 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
O8 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C69 C45 C68 116.6(6) . . ?
C69 C45 C46 123.5(5) . . ?
C68 C45 C46 119.9(5) . . ?
C47 C46 C45 113.2(5) . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C72 119.1(6) . . ?
C48 C47 C46 122.6(5) . . ?
C72 C47 C46 118.2(5) . . ?
C49 C48 C47 121.5(6) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 119.8(6) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C72 C51 C50 120.1(5) . . ?
C72 C51 C52 118.5(4) . . ?
C50 C51 C52 121.2(5) . . ?
C51 C52 C53 109.6(4) . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C53 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C71 116.9(5) . . ?
C54 C53 C52 119.8(4) . . ?
C71 C53 C52 123.1(5) . . ?
C55 C54 C53 122.3(5) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 121.6(5) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C71 117.7(5) . . ?
C56 C57 C58 119.5(5) . . ?
C71 C57 C58 122.7(4) . . ?
C59 C58 C57 112.3(4) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C70 118.6(6) . . ?
C60 C59 C58 123.9(5) . . ?
C70 C59 C58 117.5(5) . . ?
C61 C60 C59 121.4(6) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C62 120.7(7) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C63 C62 C61 119.6(6) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C70 119.3(6) . . ?
C62 C63 C64 122.8(6) . . ?
C70 C63 C64 117.7(5) . . ?
C63 C64 C65 111.9(5) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C69 117.9(5) . . ?
C66 C65 C64 118.6(6) . . ?
C69 C65 C64 123.5(5) . . ?
C67 C66 C65 120.6(6) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C68 C67 C66 120.7(6) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C45 121.2(6) . . ?
C67 C68 H68 119.4 . . ?
C45 C68 H68 119.4 . . ?
C45 C69 C65 122.8(5) . . ?
C45 C69 O6 116.5(5) . . ?
C65 C69 O6 120.5(5) . . ?
O9 C70 C63 120.3(5) . . ?
O9 C70 C59 119.2(5) . . ?
C63 C70 C59 120.5(5) . . ?
C57 C71 C53 122.0(4) . . ?
C57 C71 O8 119.8(4) . . ?
C53 C71 O8 118.2(4) . . ?
O7 C72 C51 120.4(5) . . ?
O7 C72 C47 120.5(5) . . ?
C51 C72 C47 119.1(5) . . ?
O6 C73 C74 106.5(4) . . ?
O6 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
O6 C73 H73B 110.4 . . ?
C74 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
N3 C74 C73 110.5(4) . . ?
N3 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
N3 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
N3 C75 C76 126.9(5) . . ?
N3 C75 H75 116.5 . . ?
C76 C75 H75 116.5 . . ?
C77 C76 C81 119.9(4) . . ?
C77 C76 C75 117.1(4) . . ?
C81 C76 C75 123.0(4) . . ?
C78 C77 C76 123.3(5) . . ?
C78 C77 H77 118.4 . . ?
C76 C77 H77 118.4 . . ?
C77 C78 C79 116.3(4) . . ?
C77 C78 C83 124.7(5) . . ?
C79 C78 C83 119.0(4) . . ?
C80 C79 C78 123.2(4) . . ?
C80 C79 H79 118.4 . . ?
C78 C79 H79 118.4 . . ?
C79 C80 C81 120.6(4) . . ?
C79 C80 C82 121.5(4) . . ?
C81 C80 C82 117.8(4) . . ?
O10 C81 C76 124.1(4) . . ?
O10 C81 C80 119.2(4) . . ?
C76 C81 C80 116.7(4) . . ?
N4 C82 C80 125.6(4) . . ?
N4 C82 H82 117.2 . . ?
C80 C82 H82 117.2 . . ?
C86 C83 C84 108.5(5) . . ?
C86 C83 C78 108.9(4) . . ?
C84 C83 C78 112.0(4) . . ?
C86 C83 C85 110.0(4) . . ?
C84 C83 C85 109.0(5) . . ?
C78 C83 C85 108.4(5) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N4 C87 C88 110.8(4) . . ?
N4 C87 H87A 109.5 . . ?
C88 C87 H87A 109.5 . . ?
N4 C87 H87B 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
O3 C88 C87 113.5(4) . . ?
O3 C88 H88A 108.9 . . ?
C87 C88 H88A 108.9 . . ?
O3 C88 H88B 108.9 . . ?
C87 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
O11 C89 H89A 109.5 . . ?
O11 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O11 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O12 C90 H90A 109.5 . . ?
O12 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O12 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

_refine_diff_density_max         1.414
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_tbsq
_database_code_depnum_ccdc_archive 'CCDC 2005669'
loop_
_audit_author_name
_audit_author_address
'Berthold Kersting'
;University of Leipzig
Germany
;
_audit_update_record             
;
2020-05-25 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H88 N4 O13 Tb2'
_chemical_formula_weight         1739.47



# start Validation Reply Form
_vrf_PLAT306_tbsq                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
RESPONSE: Several H2O solvate molecules in this structure were found to be 
heavily disordered. All attempts to model this disorder failed. The corres-
ponding electron density was removed from the structure (and the corres-
ponding F0) with the SQUEEZE algorithm implemented in the PLATON program 
suite. The SQUEEZE routine revealed total potential solvent area of 2500 
cubic angstroems (400 e-) per unit cell corresponding to approximately 10
H2O molecules per formula unit.
The Tb bound H2O ligand, on the other hand, is well defined. One H2O 
solvate molecule (O13, which is in hydrogen bonding distance to the H2O 
ligand, has been included in the refinement (but without H atoms).
;
_vrf_PLAT990_tbsq                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: The SQUEEZE routine will be done again with a more recent 
version of the Platon program, and the CIF updated accordingly
;
# end Validation Reply Form


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'
Tb Tb -9.1472 9.1891 '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                   14.5534(3)
_cell_length_b                   33.1629(6)
_cell_length_c                   20.4530(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.277(2)
_cell_angle_gamma                90
_cell_volume                     9373.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4361
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      24.26

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.771
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_process_details   
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117989
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.293
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17592
_reflns_number_gt                14074
_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       'STOE  software'
_computing_cell_refinement       'STOE  software'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ' ORTEP  for Windows '
_computing_publication_material  ' POVRAY for Windows '
_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)+(0.0862P)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         17592
_refine_ls_number_parameters     973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.001
_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 0.36267(2) 0.15401(2) -0.09133(2) 0.04543(7) Uani 1 1 d . . . . .
Tb2 Tb 0.68785(2) 0.03056(2) 0.32474(2) 0.03916(7) Uani 1 1 d . . . . .
N1 N 0.4891(3) 0.13482(10) -0.14058(16) 0.0589(8) Uani 1 1 d . . . . .
N2 N 0.4895(2) 0.03381(10) 0.13774(16) 0.0566(8) Uani 1 1 d . . . . .
N3 N 0.8364(2) 0.03669(11) 0.29767(16) 0.0563(8) Uani 1 1 d . . . . .
N4 N 0.5024(3) 0.16324(11) 0.12227(16) 0.0627(8) Uani 1 1 d . . . . .
O1 O 0.3218(2) 0.16480(9) -0.21735(13) 0.0614(7) Uani 1 1 d . . . . .
O2 O 0.3222(2) 0.21473(8) -0.10731(14) 0.0680(8) Uani 1 1 d . . . . .
O3 O 0.3022(2) 0.16644(8) 0.00885(13) 0.0601(6) Uani 1 1 d . . . . .
O4 O 0.2231(2) 0.13033(9) -0.13067(14) 0.0638(7) Uani 1 1 d . . . . .
O5 O 0.4255(2) 0.09858(8) -0.03754(13) 0.0578(6) Uani 1 1 d . . . . .
O6 O 0.83587(18) 0.00841(9) 0.41686(12) 0.0555(6) Uani 1 1 d . . . . .
O7 O 0.6561(2) -0.02706(8) 0.35575(13) 0.0565(6) Uani 1 1 d . . . . .
O8 O 0.51249(18) 0.03687(8) 0.29412(12) 0.0518(6) Uani 1 1 d . . . . .
O9 O 0.68900(19) 0.06484(8) 0.40946(12) 0.0563(6) Uani 1 1 d . . . . .
O10 O 0.66743(19) 0.08315(8) 0.25572(12) 0.0540(6) Uani 1 1 d . . . . .
O11 O 0.4991(2) 0.18033(9) -0.01020(14) 0.0692(8) Uani 1 1 d . . . . .
H11B H 0.510532 0.162829 0.034316 0.083 Uiso 1 1 d R U . . .
H11C H 0.533276 0.206599 -0.019272 0.083 Uiso 1 1 d R U . . .
O12 O 0.64587(19) -0.00102(8) 0.21802(12) 0.0539(6) Uani 1 1 d . . . . .
H12B H 0.595125 0.015662 0.179881 0.065 Uiso 1 1 d R U . . .
O13 O 0.5839(7) 0.2514(3) -0.0344(5) 0.289(6) Uani 1 1 d . . . . .
C1 C 0.2388(4) 0.22541(14) -0.2655(2) 0.0691(12) Uani 1 1 d . . . . .
C2 C 0.3259(4) 0.25147(14) -0.2306(2) 0.0693(12) Uani 1 1 d . . . . .
H2A H 0.383799 0.234009 -0.214784 0.083 Uiso 1 1 calc R U . . .
H2B H 0.336160 0.270575 -0.264834 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3167(3) 0.27520(13) -0.1697(2) 0.0669(11) Uani 1 1 d . . . . .
C4 C 0.3088(4) 0.31743(14) -0.1723(3) 0.0758(13) Uani 1 1 d . . . . .
H4 H 0.309490 0.331419 -0.212647 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3001(4) 0.33870(13) -0.1168(3) 0.0805(14) Uani 1 1 d . . . . .
H5 H 0.294192 0.367236 -0.119017 0.097 Uiso 1 1 calc R U . . .
C6 C 0.3001(4) 0.31838(14) -0.0576(3) 0.0761(13) Uani 1 1 d . . . . .
H6 H 0.294036 0.333207 -0.019453 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3087(3) 0.27690(13) -0.0532(2) 0.0671(11) Uani 1 1 d . . . . .
C8 C 0.3087(4) 0.25400(13) 0.0111(2) 0.0680(11) Uani 1 1 d . . . . .
H8A H 0.365105 0.235625 0.025234 0.082 Uiso 1 1 calc R U . . .
H8B H 0.314506 0.273294 0.049173 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2166(4) 0.22987(13) -0.0019(2) 0.0648(11) Uani 1 1 d . . . . .
C10 C 0.1278(4) 0.24926(15) -0.0148(2) 0.0767(13) Uani 1 1 d . . . . .
H10 H 0.127121 0.277860 -0.012254 0.092 Uiso 1 1 calc R U . . .
C11 C 0.0418(4) 0.22920(16) -0.0308(3) 0.0812(14) Uani 1 1 d . . . . .
H11A H -0.016925 0.243466 -0.037046 0.097 Uiso 1 1 calc R U . . .
C12 C 0.0416(4) 0.18777(16) -0.0379(2) 0.0748(12) Uani 1 1 d . . . . .
H12A H -0.018412 0.173814 -0.051548 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1266(3) 0.16607(14) -0.0256(2) 0.0658(10) Uani 1 1 d . . . . .
C14 C 0.1230(3) 0.12042(14) -0.0352(2) 0.0685(11) Uani 1 1 d . . . . .
H14A H 0.084086 0.108357 -0.008213 0.082 Uiso 1 1 calc R U . . .
H14B H 0.189303 0.109298 -0.017592 0.082 Uiso 1 1 calc R U . . .
C15 C 0.0783(3) 0.10913(14) -0.1113(3) 0.0726(12) Uani 1 1 d . . . . .
C16 C -0.0122(4) 0.09178(17) -0.1361(3) 0.0877(15) Uani 1 1 d . . . . .
H16 H -0.048835 0.086814 -0.105818 0.105 Uiso 1 1 calc R U . . .
C17 C -0.0494(4) 0.0817(2) -0.2041(3) 0.0992(18) Uani 1 1 d . . . . .
H17 H -0.111176 0.069259 -0.220647 0.119 Uiso 1 1 calc R U . . .
C18 C 0.0021(4) 0.08957(17) -0.2486(3) 0.0896(16) Uani 1 1 d . . . . .
H18 H -0.026075 0.083601 -0.296159 0.108 Uiso 1 1 calc R U . . .
C19 C 0.0937(4) 0.10590(14) -0.2259(2) 0.0744(12) Uani 1 1 d . . . . .
C20 C 0.1504(4) 0.11569(14) -0.2738(2) 0.0785(14) Uani 1 1 d . . . . .
H20A H 0.120450 0.101871 -0.318331 0.094 Uiso 1 1 calc R U . . .
H20B H 0.217091 0.105190 -0.254030 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1549(4) 0.16058(14) -0.2866(2) 0.0669(11) Uani 1 1 d . . . . .
C22 C 0.0723(4) 0.18062(18) -0.3283(3) 0.0858(15) Uani 1 1 d . . . . .
H22 H 0.015732 0.165461 -0.350644 0.103 Uiso 1 1 calc R U . . .
C23 C 0.0714(4) 0.22191(17) -0.3376(3) 0.0900(16) Uani 1 1 d . . . . .
H23 H 0.014191 0.234881 -0.365188 0.108 Uiso 1 1 calc R U . . .
C24 C 0.1539(4) 0.24446(16) -0.3066(2) 0.0795(14) Uani 1 1 d . . . . .
H24 H 0.153035 0.272842 -0.313073 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2366(4) 0.18381(14) -0.2577(2) 0.0671(11) Uani 1 1 d . . . . .
C26 C 0.1342(3) 0.11536(13) -0.1549(2) 0.0653(10) Uani 1 1 d . . . . .
C27 C 0.2141(3) 0.18788(13) -0.0061(2) 0.0608(10) Uani 1 1 d . . . . .
C28 C 0.3164(3) 0.25485(12) -0.1104(2) 0.0622(10) Uani 1 1 d . . . . .
C29 C 0.3909(3) 0.15697(13) -0.2539(2) 0.0646(11) Uani 1 1 d . . . . .
H29A H 0.384966 0.177547 -0.290043 0.078 Uiso 1 1 calc R U . . .
H29B H 0.379375 0.130058 -0.275874 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4899(4) 0.15873(13) -0.2012(2) 0.0658(11) Uani 1 1 d . . . . .
H30A H 0.538664 0.147708 -0.220958 0.079 Uiso 1 1 calc R U . . .
H30B H 0.507242 0.187053 -0.187493 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5585(3) 0.10931(12) -0.11798(19) 0.0561(9) Uani 1 1 d . . . . .
H31 H 0.603721 0.107353 -0.142713 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5745(3) 0.08325(12) -0.05846(19) 0.0559(9) Uani 1 1 d . . . . .
C33 C 0.6614(3) 0.06105(13) -0.0393(2) 0.0583(9) Uani 1 1 d . . . . .
H33 H 0.703156 0.063416 -0.066713 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6889(3) 0.03583(12) 0.01787(19) 0.0562(9) Uani 1 1 d . . . . .
C35 C 0.6252(3) 0.03250(12) 0.0549(2) 0.0558(9) Uani 1 1 d . . . . .
H35 H 0.641965 0.015540 0.094341 0.067 Uiso 1 1 calc R U . . .
C36 C 0.5358(3) 0.05321(11) 0.03696(18) 0.0522(8) Uani 1 1 d . . . . .
C37 C 0.5075(3) 0.07936(11) -0.02084(17) 0.0499(8) Uani 1 1 d . . . . .
C38 C 0.4709(3) 0.04956(12) 0.07738(18) 0.0554(9) Uani 1 1 d . . . . .
H38 H 0.407384 0.059919 0.057289 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7875(3) 0.01438(13) 0.0383(2) 0.0623(10) Uani 1 1 d . . . . .
C40 C 0.8047(4) -0.01056(18) 0.1047(3) 0.0854(15) Uani 1 1 d . . . . .
H40A H 0.792377 0.006303 0.140420 0.128 Uiso 1 1 calc R U . . .
H40B H 0.871769 -0.020090 0.120541 0.128 Uiso 1 1 calc R U . . .
H40C H 0.760701 -0.033749 0.095314 0.128 Uiso 1 1 calc R U . . .
C41 C 0.8690(4) 0.04550(17) 0.0515(3) 0.0863(15) Uani 1 1 d . . . . .
H41A H 0.868483 0.057670 0.007681 0.129 Uiso 1 1 calc R U . . .
H41B H 0.931421 0.032197 0.072795 0.129 Uiso 1 1 calc R U . . .
H41C H 0.859419 0.066537 0.082326 0.129 Uiso 1 1 calc R U . . .
C42 C 0.7947(4) -0.01356(16) -0.0195(3) 0.0818(14) Uani 1 1 d . . . . .
H42A H 0.743572 -0.034006 -0.028508 0.123 Uiso 1 1 calc R U . . .
H42B H 0.858024 -0.026829 -0.005577 0.123 Uiso 1 1 calc R U . . .
H42C H 0.786940 0.002263 -0.061318 0.123 Uiso 1 1 calc R U . . .
C43 C 0.4143(3) 0.03518(13) 0.1702(2) 0.0614(10) Uani 1 1 d . . . . .
H43A H 0.397327 0.007298 0.179350 0.074 Uiso 1 1 calc R U . . .
H43B H 0.355775 0.047795 0.138130 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4445(3) 0.05867(13) 0.23729(19) 0.0581(9) Uani 1 1 d . . . . .
H44A H 0.474552 0.084380 0.230113 0.070 Uiso 1 1 calc R U . . .
H44B H 0.386027 0.065302 0.250084 0.070 Uiso 1 1 calc R U . . .
C45 C 0.8245(3) -0.04505(14) 0.4921(2) 0.0638(10) Uani 1 1 d . . . . .
C46 C 0.8070(3) -0.07599(14) 0.4353(2) 0.0695(11) Uani 1 1 d . . . . .
H46A H 0.849487 -0.099572 0.452312 0.083 Uiso 1 1 calc R U . . .
H46B H 0.823843 -0.064240 0.396100 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7024(3) -0.08970(13) 0.41103(19) 0.0609(10) Uani 1 1 d . . . . .
C48 C 0.6749(4) -0.12837(14) 0.4270(2) 0.0734(12) Uani 1 1 d . . . . .
H48 H 0.723082 -0.146598 0.452770 0.088 Uiso 1 1 calc R U . . .
C49 C 0.5799(4) -0.13997(14) 0.4061(2) 0.0736(13) Uani 1 1 d . . . . .
H49 H 0.562087 -0.165954 0.417511 0.088 Uiso 1 1 calc R U . . .
C50 C 0.5100(4) -0.11343(13) 0.3680(2) 0.0666(11) Uani 1 1 d . . . . .
H50 H 0.444060 -0.121586 0.353331 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5339(3) -0.07504(12) 0.35071(19) 0.0591(9) Uani 1 1 d . . . . .
C52 C 0.4572(3) -0.04548(13) 0.3109(2) 0.0610(10) Uani 1 1 d . . . . .
H52A H 0.475906 -0.034594 0.271770 0.073 Uiso 1 1 calc R U . . .
H52B H 0.394974 -0.059890 0.291799 0.073 Uiso 1 1 calc R U . . .
C53 C 0.4438(3) -0.01085(13) 0.35526(19) 0.0548(9) Uani 1 1 d . . . . .
C54 C 0.4034(3) -0.01868(13) 0.4068(2) 0.0579(9) Uani 1 1 d . . . . .
H54 H 0.381701 -0.045141 0.412063 0.069 Uiso 1 1 calc R U . . .
C55 C 0.3942(3) 0.01187(13) 0.4511(2) 0.0583(9) Uani 1 1 d . . . . .
H55 H 0.365106 0.006321 0.485734 0.070 Uiso 1 1 calc R U . . .
C56 C 0.4273(3) 0.05010(13) 0.44478(19) 0.0564(9) Uani 1 1 d . . . . .
H56 H 0.421822 0.070534 0.475884 0.068 Uiso 1 1 calc R U . . .
C57 C 0.4688(3) 0.05953(12) 0.39373(19) 0.0519(8) Uani 1 1 d . . . . .
C58 C 0.5102(3) 0.10166(12) 0.3921(2) 0.0566(9) Uani 1 1 d . . . . .
H58A H 0.529395 0.104634 0.349981 0.068 Uiso 1 1 calc R U . . .
H58B H 0.459679 0.122013 0.390285 0.068 Uiso 1 1 calc R U . . .
C59 C 0.5969(3) 0.10922(12) 0.45468(19) 0.0548(9) Uani 1 1 d . . . . .
C60 C 0.5944(3) 0.13536(13) 0.5069(2) 0.0636(10) Uani 1 1 d . . . . .
H60 H 0.537156 0.150304 0.502831 0.076 Uiso 1 1 calc R U . . .
C61 C 0.6757(4) 0.14005(13) 0.5659(2) 0.0666(11) Uani 1 1 d . . . . .
H61 H 0.673211 0.158084 0.601442 0.080 Uiso 1 1 calc R U . . .
C62 C 0.7578(3) 0.11865(14) 0.5720(2) 0.0662(11) Uani 1 1 d . . . . .
H62 H 0.811806 0.121530 0.612426 0.079 Uiso 1 1 calc R U . . .
C63 C 0.7646(3) 0.09216(13) 0.51924(19) 0.0581(9) Uani 1 1 d . . . . .
C64 C 0.8545(3) 0.06896(14) 0.5233(2) 0.0627(10) Uani 1 1 d . . . . .
H64A H 0.908816 0.079793 0.561591 0.075 Uiso 1 1 calc R U . . .
H64B H 0.870311 0.073054 0.480073 0.075 Uiso 1 1 calc R U . . .
C65 C 0.8451(3) 0.02435(14) 0.53428(19) 0.0590(10) Uani 1 1 d . . . . .
C66 C 0.8446(3) 0.01005(15) 0.5980(2) 0.0622(10) Uani 1 1 d . . . . .
H66 H 0.849561 0.028861 0.634033 0.075 Uiso 1 1 calc R U . . .
C67 C 0.8372(3) -0.02995(14) 0.6109(2) 0.0662(11) Uani 1 1 d . . . . .
H67 H 0.838752 -0.038740 0.655408 0.079 Uiso 1 1 calc R U . . .
C68 C 0.8273(3) -0.05775(15) 0.5584(2) 0.0670(11) Uani 1 1 d . . . . .
H68 H 0.822276 -0.085644 0.567264 0.080 Uiso 1 1 calc R U . . .
C69 C 0.8348(3) -0.00446(13) 0.48226(18) 0.0565(9) Uani 1 1 d . . . . .
C70 C 0.6828(3) 0.08805(11) 0.45979(18) 0.0520(8) Uani 1 1 d . . . . .
C71 C 0.4736(3) 0.02843(12) 0.34851(18) 0.0516(8) Uani 1 1 d . . . . .
C72 C 0.6313(3) -0.06288(12) 0.37237(18) 0.0563(9) Uani 1 1 d . . . . .
C73 C 0.9268(3) 0.00485(15) 0.4051(2) 0.0626(10) Uani 1 1 d . . . . .
H73A H 0.960321 -0.020094 0.426522 0.075 Uiso 1 1 calc R U . . .
H73B H 0.968504 0.028252 0.424828 0.075 Uiso 1 1 calc R U . . .
C74 C 0.9047(3) 0.00349(15) 0.3275(2) 0.0644(10) Uani 1 1 d . . . . .
H74A H 0.964925 0.006886 0.315353 0.077 Uiso 1 1 calc R U . . .
H74B H 0.875344 -0.022782 0.309264 0.077 Uiso 1 1 calc R U . . .
C75 C 0.8635(3) 0.06224(13) 0.25977(19) 0.0581(9) Uani 1 1 d . . . . .
H75 H 0.927507 0.059327 0.257825 0.070 Uiso 1 1 calc R U . . .
C76 C 0.8066(3) 0.09493(13) 0.21986(19) 0.0570(9) Uani 1 1 d . . . . .
C77 C 0.8509(3) 0.11729(13) 0.1799(2) 0.0604(10) Uani 1 1 d . . . . .
H77 H 0.916504 0.111690 0.184057 0.072 Uiso 1 1 calc R U . . .
C78 C 0.8034(3) 0.14709(14) 0.1349(2) 0.0677(12) Uani 1 1 d . . . . .
C79 C 0.7076(3) 0.15465(12) 0.1314(2) 0.0622(10) Uani 1 1 d . . . . .
H79 H 0.672419 0.174565 0.100129 0.075 Uiso 1 1 calc R U . . .
C80 C 0.6609(3) 0.13408(11) 0.17214(18) 0.0548(9) Uani 1 1 d . . . . .
C81 C 0.7100(3) 0.10269(12) 0.21818(17) 0.0512(8) Uani 1 1 d . . . . .
C82 C 0.5643(3) 0.14462(11) 0.17095(19) 0.0558(9) Uani 1 1 d . . . . .
H82 H 0.545272 0.137065 0.209619 0.067 Uiso 1 1 calc R U . . .
C83 C 0.8496(4) 0.17022(17) 0.0884(2) 0.0805(14) Uani 1 1 d . . . . .
C84 C 0.7940(4) 0.16001(17) 0.0130(2) 0.0834(14) Uani 1 1 d . . . . .
H84A H 0.827958 0.171582 -0.017089 0.125 Uiso 1 1 calc R U . . .
H84B H 0.728537 0.171273 0.000844 0.125 Uiso 1 1 calc R U . . .
H84C H 0.790102 0.130661 0.007108 0.125 Uiso 1 1 calc R U . . .
C85 C 0.8445(6) 0.21640(19) 0.0987(3) 0.126(3) Uani 1 1 d . . . . .
H85A H 0.882045 0.223413 0.146144 0.189 Uiso 1 1 calc R U . . .
H85B H 0.776981 0.224523 0.089838 0.189 Uiso 1 1 calc R U . . .
H85C H 0.871458 0.230456 0.066706 0.189 Uiso 1 1 calc R U . . .
C86 C 0.9552(4) 0.1590(2) 0.1019(3) 0.107(2) Uani 1 1 d . . . . .
H86A H 0.991725 0.164747 0.150024 0.160 Uiso 1 1 calc R U . . .
H86B H 0.981863 0.174730 0.071562 0.160 Uiso 1 1 calc R U . . .
H86C H 0.959980 0.130159 0.092771 0.160 Uiso 1 1 calc R U . . .
C87 C 0.4064(3) 0.17001(13) 0.1299(2) 0.0638(10) Uani 1 1 d . . . . .
H87A H 0.391205 0.199177 0.125461 0.077 Uiso 1 1 calc R U . . .
H87B H 0.407067 0.161218 0.176257 0.077 Uiso 1 1 calc R U . . .
C88 C 0.3300(4) 0.14723(13) 0.0764(2) 0.0642(10) Uani 1 1 d . . . . .
H88A H 0.354017 0.119707 0.072412 0.077 Uiso 1 1 calc R U . . .
H88B H 0.272038 0.144679 0.091636 0.077 Uiso 1 1 calc R U . . .
C89 C 0.6351(4) -0.04269(14) 0.2009(2) 0.0762(13) Uani 1 1 d . . . . .
H89A H 0.692513 -0.052232 0.190159 0.114 Uiso 1 1 calc R U . . .
H89B H 0.577641 -0.046584 0.160723 0.114 Uiso 1 1 calc R U . . .
H89C H 0.627854 -0.057980 0.239971 0.114 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
Tb1 O4 2.089(3) . ?
Tb1 O2 2.095(3) . ?
Tb1 O5 2.190(2) . ?
Tb1 O11 2.322(3) . ?
Tb1 N1 2.443(3) . ?
Tb1 O1 2.483(2) . ?
Tb1 O3 2.505(3) . ?
Tb2 O9 2.068(3) . ?
Tb2 O7 2.110(2) . ?
Tb2 O10 2.205(3) . ?
Tb2 O12 2.323(2) . ?
Tb2 N3 2.402(3) . ?
Tb2 O8 2.439(3) . ?
Tb2 O6 2.487(2) . ?
N1 C31 1.287(5) . ?
N1 C30 1.475(5) . ?
N2 C38 1.289(5) . ?
N2 C43 1.448(5) . ?
N3 C75 1.291(5) . ?
N3 C74 1.480(5) . ?
N4 C82 1.273(5) . ?
N4 C87 1.470(6) . ?
O1 C25 1.405(5) . ?
O1 C29 1.452(5) . ?
O2 C28 1.333(5) . ?
O3 C27 1.412(5) . ?
O3 C88 1.459(5) . ?
O4 C26 1.329(5) . ?
O5 C37 1.300(4) . ?
O6 C69 1.409(4) . ?
O6 C73 1.422(5) . ?
O7 C72 1.317(5) . ?
O8 C71 1.425(4) . ?
O8 C44 1.460(4) . ?
O9 C70 1.311(4) . ?
O10 C81 1.301(4) . ?
O12 C89 1.422(5) . ?
C1 C25 1.391(6) . ?
C1 C24 1.407(6) . ?
C1 C2 1.515(7) . ?
C2 C3 1.513(6) . ?
C3 C28 1.390(6) . ?
C3 C4 1.405(6) . ?
C4 C5 1.375(7) . ?
C5 C6 1.385(7) . ?
C6 C7 1.382(6) . ?
C7 C28 1.413(6) . ?
C7 C8 1.520(6) . ?
C8 C9 1.511(7) . ?
C9 C10 1.393(6) . ?
C9 C27 1.395(6) . ?
C10 C11 1.363(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.384(6) . ?
C13 C27 1.409(6) . ?
C13 C14 1.525(6) . ?
C14 C15 1.533(6) . ?
C15 C16 1.380(7) . ?
C15 C26 1.398(7) . ?
C16 C17 1.365(8) . ?
C17 C18 1.374(8) . ?
C18 C19 1.378(7) . ?
C19 C26 1.422(6) . ?
C19 C20 1.500(7) . ?
C20 C21 1.517(6) . ?
C21 C25 1.384(7) . ?
C21 C22 1.404(7) . ?
C22 C23 1.382(8) . ?
C23 C24 1.387(8) . ?
C29 C30 1.505(6) . ?
C31 C32 1.451(5) . ?
C32 C33 1.410(6) . ?
C32 C37 1.424(5) . ?
C33 C34 1.391(6) . ?
C34 C35 1.373(6) . ?
C34 C39 1.538(6) . ?
C35 C36 1.414(5) . ?
C36 C37 1.419(5) . ?
C36 C38 1.442(6) . ?
C39 C42 1.531(6) . ?
C39 C41 1.531(7) . ?
C39 C40 1.542(6) . ?
C43 C44 1.518(6) . ?
C45 C69 1.376(6) . ?
C45 C68 1.408(6) . ?
C45 C46 1.510(6) . ?
C46 C47 1.515(6) . ?
C47 C72 1.405(6) . ?
C47 C48 1.412(6) . ?
C48 C49 1.368(7) . ?
C49 C50 1.386(7) . ?
C50 C51 1.394(6) . ?
C51 C72 1.405(6) . ?
C51 C52 1.516(6) . ?
C52 C53 1.514(6) . ?
C53 C54 1.383(5) . ?
C53 C71 1.393(5) . ?
C54 C55 1.393(6) . ?
C55 C56 1.377(6) . ?
C56 C57 1.396(5) . ?
C57 C71 1.402(5) . ?
C57 C58 1.526(5) . ?
C58 C59 1.511(5) . ?
C59 C60 1.385(6) . ?
C59 C70 1.409(6) . ?
C60 C61 1.410(6) . ?
C61 C62 1.362(7) . ?
C62 C63 1.418(6) . ?
C63 C70 1.416(5) . ?
C63 C64 1.497(6) . ?
C64 C65 1.509(6) . ?
C65 C66 1.390(6) . ?
C65 C69 1.403(6) . ?
C66 C67 1.363(6) . ?
C67 C68 1.388(6) . ?
C73 C74 1.519(5) . ?
C75 C76 1.450(6) . ?
C76 C77 1.401(5) . ?
C76 C81 1.419(6) . ?
C77 C78 1.380(6) . ?
C78 C79 1.396(7) . ?
C78 C83 1.531(6) . ?
C79 C80 1.406(5) . ?
C80 C81 1.435(5) . ?
C80 C82 1.442(6) . ?
C83 C86 1.521(8) . ?
C83 C84 1.539(7) . ?
C83 C85 1.551(8) . ?
C87 C88 1.497(6) . ?

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
O4 Tb1 O2 96.27(12) . . ?
O4 Tb1 O5 94.63(11) . . ?
O2 Tb1 O5 159.73(11) . . ?
O4 Tb1 O11 157.93(11) . . ?
O2 Tb1 O11 83.44(12) . . ?
O5 Tb1 O11 80.08(11) . . ?
O4 Tb1 N1 120.68(11) . . ?
O2 Tb1 N1 113.43(11) . . ?
O5 Tb1 N1 74.84(10) . . ?
O11 Tb1 N1 78.88(11) . . ?
O4 Tb1 O1 76.51(10) . . ?
O2 Tb1 O1 74.65(10) . . ?
O5 Tb1 O1 124.68(9) . . ?
O11 Tb1 O1 124.10(10) . . ?
N1 Tb1 O1 64.89(10) . . ?
O4 Tb1 O3 80.11(10) . . ?
O2 Tb1 O3 79.36(10) . . ?
O5 Tb1 O3 85.75(9) . . ?
O11 Tb1 O3 78.14(10) . . ?
N1 Tb1 O3 152.08(10) . . ?
O1 Tb1 O3 142.58(9) . . ?
O9 Tb2 O7 101.01(11) . . ?
O9 Tb2 O10 93.76(10) . . ?
O7 Tb2 O10 155.62(10) . . ?
O9 Tb2 O12 164.92(10) . . ?
O7 Tb2 O12 81.75(10) . . ?
O10 Tb2 O12 79.17(9) . . ?
O9 Tb2 N3 112.03(11) . . ?
O7 Tb2 N3 116.35(11) . . ?
O10 Tb2 N3 74.68(11) . . ?
O12 Tb2 N3 79.17(10) . . ?
O9 Tb2 O8 84.31(9) . . ?
O7 Tb2 O8 81.05(10) . . ?
O10 Tb2 O8 81.24(9) . . ?
O12 Tb2 O8 81.47(9) . . ?
N3 Tb2 O8 151.45(9) . . ?
O9 Tb2 O6 75.53(10) . . ?
O7 Tb2 O6 73.99(10) . . ?
O10 Tb2 O6 129.02(9) . . ?
O12 Tb2 O6 119.26(9) . . ?
N3 Tb2 O6 64.62(9) . . ?
O8 Tb2 O6 143.90(8) . . ?
C31 N1 C30 116.3(4) . . ?
C31 N1 Tb1 129.1(3) . . ?
C30 N1 Tb1 114.4(3) . . ?
C38 N2 C43 117.6(3) . . ?
C75 N3 C74 116.3(3) . . ?
C75 N3 Tb2 131.3(3) . . ?
C74 N3 Tb2 112.2(2) . . ?
C82 N4 C87 117.0(3) . . ?
C25 O1 C29 113.9(3) . . ?
C25 O1 Tb1 123.6(2) . . ?
C29 O1 Tb1 121.9(2) . . ?
C28 O2 Tb1 167.7(3) . . ?
C27 O3 C88 112.9(3) . . ?
C27 O3 Tb1 115.7(2) . . ?
C88 O3 Tb1 129.7(2) . . ?
C26 O4 Tb1 179.2(3) . . ?
C37 O5 Tb1 138.4(2) . . ?
C69 O6 C73 115.0(3) . . ?
C69 O6 Tb2 122.9(2) . . ?
C73 O6 Tb2 121.8(2) . . ?
C72 O7 Tb2 176.7(3) . . ?
C71 O8 C44 112.5(3) . . ?
C71 O8 Tb2 115.00(19) . . ?
C44 O8 Tb2 129.8(2) . . ?
C70 O9 Tb2 175.0(3) . . ?
C81 O10 Tb2 141.1(3) . . ?
C89 O12 Tb2 130.2(2) . . ?
C25 C1 C24 117.8(5) . . ?
C25 C1 C2 123.9(4) . . ?
C24 C1 C2 118.3(4) . . ?
C3 C2 C1 114.1(4) . . ?
C28 C3 C4 119.6(4) . . ?
C28 C3 C2 119.4(4) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 119.8(4) . . ?
C7 C6 C5 121.1(4) . . ?
C6 C7 C28 119.3(4) . . ?
C6 C7 C8 122.0(4) . . ?
C28 C7 C8 118.7(4) . . ?
C9 C8 C7 110.6(4) . . ?
C10 C9 C27 116.4(5) . . ?
C10 C9 C8 120.5(4) . . ?
C27 C9 C8 123.0(4) . . ?
C11 C10 C9 123.2(5) . . ?
C10 C11 C12 118.8(5) . . ?
C11 C12 C13 121.7(5) . . ?
C12 C13 C27 117.5(4) . . ?
C12 C13 C14 120.0(4) . . ?
C27 C13 C14 122.5(4) . . ?
C13 C14 C15 111.1(4) . . ?
C16 C15 C26 120.4(5) . . ?
C16 C15 C14 121.8(5) . . ?
C26 C15 C14 117.7(4) . . ?
C17 C16 C15 120.3(6) . . ?
C16 C17 C18 120.3(6) . . ?
C17 C18 C19 121.5(5) . . ?
C18 C19 C26 118.5(5) . . ?
C18 C19 C20 122.5(5) . . ?
C26 C19 C20 118.9(4) . . ?
C19 C20 C21 112.8(4) . . ?
C25 C21 C22 117.0(5) . . ?
C25 C21 C20 123.4(4) . . ?
C22 C21 C20 119.6(5) . . ?
C23 C22 C21 121.4(5) . . ?
C22 C23 C24 120.2(5) . . ?
C23 C24 C1 120.2(5) . . ?
C21 C25 C1 123.4(4) . . ?
C21 C25 O1 118.9(4) . . ?
C1 C25 O1 117.7(4) . . ?
O4 C26 C15 120.7(4) . . ?
O4 C26 C19 120.4(4) . . ?
C15 C26 C19 118.9(4) . . ?
C9 C27 C13 122.2(4) . . ?
C9 C27 O3 119.0(4) . . ?
C13 C27 O3 118.8(4) . . ?
O2 C28 C3 120.6(4) . . ?
O2 C28 C7 119.8(4) . . ?
C3 C28 C7 119.6(4) . . ?
O1 C29 C30 106.7(3) . . ?
N1 C30 C29 108.8(4) . . ?
N1 C31 C32 126.4(4) . . ?
C33 C32 C37 120.6(3) . . ?
C33 C32 C31 116.0(4) . . ?
C37 C32 C31 123.4(4) . . ?
C34 C33 C32 123.0(4) . . ?
C35 C34 C33 116.5(4) . . ?
C35 C34 C39 123.1(4) . . ?
C33 C34 C39 120.3(4) . . ?
C34 C35 C36 122.9(4) . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 C38 121.7(3) . . ?
C37 C36 C38 117.2(3) . . ?
O5 C37 C36 121.4(3) . . ?
O5 C37 C32 122.7(3) . . ?
C36 C37 C32 115.9(3) . . ?
N2 C38 C36 127.2(4) . . ?
C42 C39 C41 107.9(4) . . ?
C42 C39 C34 110.7(3) . . ?
C41 C39 C34 110.0(4) . . ?
C42 C39 C40 108.9(4) . . ?
C41 C39 C40 107.7(4) . . ?
C34 C39 C40 111.5(4) . . ?
N2 C43 C44 112.6(3) . . ?
O8 C44 C43 113.4(3) . . ?
C69 C45 C68 117.5(4) . . ?
C69 C45 C46 123.5(4) . . ?
C68 C45 C46 118.9(4) . . ?
C45 C46 C47 111.5(4) . . ?
C72 C47 C48 119.5(4) . . ?
C72 C47 C46 118.8(4) . . ?
C48 C47 C46 121.7(4) . . ?
C49 C48 C47 121.0(5) . . ?
C48 C49 C50 119.3(4) . . ?
C49 C50 C51 121.6(5) . . ?
C50 C51 C72 119.3(4) . . ?
C50 C51 C52 121.8(4) . . ?
C72 C51 C52 118.9(4) . . ?
C53 C52 C51 112.3(3) . . ?
C54 C53 C71 118.1(4) . . ?
C54 C53 C52 118.7(4) . . ?
C71 C53 C52 123.1(4) . . ?
C53 C54 C55 120.6(4) . . ?
C56 C55 C54 120.0(4) . . ?
C55 C56 C57 121.6(4) . . ?
C56 C57 C71 116.8(4) . . ?
C56 C57 C58 119.2(4) . . ?
C71 C57 C58 123.9(3) . . ?
C59 C58 C57 111.3(3) . . ?
C60 C59 C70 119.5(4) . . ?
C60 C59 C58 122.7(4) . . ?
C70 C59 C58 117.8(3) . . ?
C59 C60 C61 120.8(4) . . ?
C62 C61 C60 119.8(4) . . ?
C61 C62 C63 121.5(4) . . ?
C70 C63 C62 118.2(4) . . ?
C70 C63 C64 118.8(3) . . ?
C62 C63 C64 123.0(4) . . ?
C63 C64 C65 113.2(3) . . ?
C66 C65 C69 116.7(4) . . ?
C66 C65 C64 120.1(4) . . ?
C69 C65 C64 123.2(4) . . ?
C67 C66 C65 122.4(4) . . ?
C66 C67 C68 119.5(4) . . ?
C67 C68 C45 120.7(5) . . ?
C45 C69 C65 123.1(4) . . ?
C45 C69 O6 118.0(4) . . ?
C65 C69 O6 118.9(4) . . ?
O9 C70 C59 120.8(3) . . ?
O9 C70 C63 119.0(4) . . ?
C59 C70 C63 120.2(3) . . ?
C53 C71 C57 122.8(3) . . ?
C53 C71 O8 118.2(3) . . ?
C57 C71 O8 119.0(3) . . ?
O7 C72 C51 120.6(4) . . ?
O7 C72 C47 120.2(4) . . ?
C51 C72 C47 119.2(4) . . ?
O6 C73 C74 106.0(3) . . ?
N3 C74 C73 107.7(3) . . ?
N3 C75 C76 126.9(4) . . ?
C77 C76 C81 121.6(4) . . ?
C77 C76 C75 116.0(4) . . ?
C81 C76 C75 122.4(3) . . ?
C78 C77 C76 122.8(4) . . ?
C77 C78 C79 116.5(4) . . ?
C77 C78 C83 123.2(5) . . ?
C79 C78 C83 120.3(5) . . ?
C78 C79 C80 122.9(4) . . ?
C79 C80 C81 120.5(4) . . ?
C79 C80 C82 121.5(4) . . ?
C81 C80 C82 118.0(3) . . ?
O10 C81 C76 123.2(4) . . ?
O10 C81 C80 121.2(4) . . ?
C76 C81 C80 115.7(3) . . ?
N4 C82 C80 125.3(4) . . ?
C86 C83 C78 112.3(5) . . ?
C86 C83 C84 108.1(5) . . ?
C78 C83 C84 108.5(4) . . ?
C86 C83 C85 107.8(5) . . ?
C78 C83 C85 111.2(4) . . ?
C84 C83 C85 108.7(5) . . ?
N4 C87 C88 111.0(3) . . ?
O3 C88 C87 113.2(4) . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.075


# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.250 0.078 0.250 1267.9 215.0
2 -0.250 0.118 0.750 1267.9 211.7
_platon_squeeze_details          
;
;
