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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_923_1_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2364010'
loop_
_audit_author_name
_audit_author_address
'Yan Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl6 Tb), 6(C5 H12 N O)'
_chemical_formula_sum            'C30 H72 Cl12 N6 O6 Tb2'
_chemical_formula_weight         1356.17
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2356(17)
_cell_length_b                   11.9576(15)
_cell_length_c                   16.874(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.179(4)
_cell_angle_gamma                90
_cell_volume                     2643.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.4678.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32848
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.834
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_type              'Incoatec Metaljet'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8002
_reflns_number_total             9643
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 
;
 Flack x determined using 3253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9643
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0903P)²+50.8093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B,H6C} of C6, {H1C,H1D,H1E} of C1, {H16A,H16B,H16C}
  of C16, {H26A,H26B,H26C} of C26, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  {H11D,H11E,H11F} of C11A, {H11A,H11B,H11C} of C11, {H21A,H21B,H21C} of C21
2. Restrained distances
 O3-C14 \\sim O3A-C14A
 with sigma of 0.02
 O3-C13 \\sim O3A-C13A
 with sigma of 0.02
 N3-C15 \\sim N3A-C15A
 with sigma of 0.02
 N3-C12 \\sim N3A-C12A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.04
 O3-C12 \\sim O3A-C12A
 with sigma of 0.04
 N3-C11 \\sim N3A-C11A
 with sigma of 0.04
 N3-C14 \\sim N3A-C14A
 with sigma of 0.04
 N3-C13 \\sim N3A-C13A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C15-C12 \\sim C15A-C12A
 with sigma of 0.04
 C14-C13 \\sim C14A-C13A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O3 \\sim N3 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim O3A \\sim
N3A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Cl8) = Uanis(Cl8A)
Uanis(Cl11) = Uanis(Cl12)
Uanis(Cl9) = Uanis(Cl9A)
Uanis(Cl10) = Uanis(Cl)
4. Others
 Sof(Cl8A)=Sof(Cl12)=Sof(Cl9A)=Sof(Cl)=1-FVAR(1)
 Sof(Cl8)=Sof(Cl9)=Sof(Cl10)=Sof(Cl11)=FVAR(1)
 Sof(O3A)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=
 Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(2)
 Sof(O3)=Sof(N3)=Sof(H3C)=Sof(H3D)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C12A(H12A), C17(H17), C22(H22), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), N2(H2A,H2B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), N3(H3C,H3D), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), N3A(H3AA,H3AB), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,
 H15D), N4(H4C,H4D), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), N5(H5C,
 H5D), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), N6(H6D,H6E), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B)
5.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F),
 C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.53994(8) 0.05430(7) 0.77553(7) 0.0308(4) Uani 1 1 d . . . . .
Cl1 Cl -0.5852(6) -0.1579(7) 0.7871(7) 0.069(3) Uani 1 1 d . . . . .
Cl2 Cl -0.7352(4) 0.1107(7) 0.7682(5) 0.0460(18) Uani 1 1 d . . . . .
Cl3 Cl -0.5169(6) 0.0672(6) 0.9336(4) 0.0482(16) Uani 1 1 d . . . A 2
Cl4 Cl -0.3457(5) 0.0001(7) 0.7840(5) 0.0482(16) Uani 1 1 d . . . . .
Cl5 Cl -0.5538(6) 0.0522(10) 0.6173(4) 0.060(2) Uani 1 1 d . . . . .
Cl6 Cl -0.4804(5) 0.2654(6) 0.7692(4) 0.0325(14) Uani 1 1 d . . . . .
Tb2 Tb -0.04076(8) 0.44777(7) 0.77659(7) 0.0292(3) Uani 1 1 d . . . . .
Cl7 Cl 0.0236(5) 0.2388(7) 0.7748(5) 0.0412(17) Uani 1 1 d . . . . .
Cl8 Cl 0.1486(6) 0.5043(8) 0.8260(7) 0.050(3) Uani 0.710(12) 1 d . . P B 2
Cl8A Cl 0.1474(16) 0.539(2) 0.7798(18) 0.050(3) Uani 0.290(12) 1 d . . P B 1
Cl9 Cl -0.0156(17) 0.455(3) 0.623(2) 0.041(5) Uani 0.710(12) 1 d . . P B 1
Cl10 Cl -0.2338(14) 0.377(2) 0.7469(9) 0.054(4) Uani 0.710(12) 1 d . . P B 1
Cl11 Cl -0.0714(9) 0.4351(10) 0.9277(6) 0.053(2) Uani 0.710(12) 1 d . . P B 1
Cl12 Cl -0.016(2) 0.468(3) 0.9375(16) 0.053(2) Uani 0.290(12) 1 d . . P B 2
Cl13 Cl -0.1028(6) 0.6589(7) 0.7681(4) 0.0459(17) Uani 1 1 d . . . . .
O1 O 0.2446(16) 0.2693(18) 1.0839(11) 0.051(5) Uani 1 1 d . . . . .
N1 N 0.222(2) 0.263(2) 0.9139(13) 0.053(7) Uani 1 1 d . . . . .
H1A H 0.237463 0.225657 0.870331 0.063 Uiso 1 1 calc R U . . .
H1B H 0.182804 0.323323 0.896541 0.063 Uiso 1 1 calc R U . . .
C1 C 0.374(2) 0.385(3) 0.9161(18) 0.058(9) Uani 1 1 d . . . . .
H1C H 0.438295 0.409052 0.948074 0.070 Uiso 1 1 calc R U . . .
H1D H 0.330599 0.450751 0.902442 0.070 Uiso 1 1 calc R U . . .
H1E H 0.388945 0.349285 0.866851 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3197(17) 0.303(3) 0.9641(14) 0.043(6) Uani 1 1 d . . . . .
H2 H 0.365117 0.236722 0.977013 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2936(19) 0.348(2) 1.0392(15) 0.045(6) Uani 1 1 d . . . . .
H3A H 0.356795 0.374574 1.072415 0.054 Uiso 1 1 calc R U . . .
H3B H 0.248147 0.413548 1.027082 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1510(19) 0.238(3) 1.0385(16) 0.056(7) Uani 1 1 d . . . . .
H4A H 0.107054 0.304526 1.028197 0.067 Uiso 1 1 calc R U . . .
H4B H 0.115682 0.184147 1.070028 0.067 Uiso 1 1 calc R U . . .
C5 C 0.164(3) 0.187(3) 0.964(2) 0.089(15) Uani 1 1 d . . . . .
H5A H 0.096231 0.170045 0.933360 0.106 Uiso 1 1 calc R U . . .
H5B H 0.201666 0.115909 0.973989 0.106 Uiso 1 1 calc R U . . .
O2 O 0.5275(16) 0.6078(18) 0.6250(12) 0.052(5) Uani 1 1 d . . . . .
N2 N 0.6314(15) 0.7225(17) 0.7590(11) 0.033(4) Uani 1 1 d . . . . .
H2A H 0.582241 0.770265 0.771175 0.039 Uiso 1 1 calc R U . . .
H2B H 0.688687 0.734912 0.794620 0.039 Uiso 1 1 calc R U . . .
C6 C 0.567(2) 0.584(2) 0.8505(16) 0.054(7) Uani 1 1 d . . . . .
H6A H 0.551188 0.505116 0.856290 0.064 Uiso 1 1 calc R U . . .
H6B H 0.507129 0.629681 0.857075 0.064 Uiso 1 1 calc R U . . .
H6C H 0.624110 0.605514 0.891400 0.064 Uiso 1 1 calc R U . . .
C7 C 0.596(2) 0.605(2) 0.7683(15) 0.043(6) Uani 1 1 d . . . . .
H7 H 0.652591 0.552196 0.759592 0.052 Uiso 1 1 calc R U . . .
C8 C 0.506(2) 0.586(2) 0.7034(16) 0.045(6) Uani 1 1 d . . . . .
H8A H 0.483188 0.507839 0.706206 0.054 Uiso 1 1 calc R U . . .
H8B H 0.449579 0.635227 0.714236 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5623(19) 0.721(2) 0.6191(15) 0.044(6) Uani 1 1 d . . . . .
H9A H 0.506552 0.772847 0.628041 0.053 Uiso 1 1 calc R U . . .
H9B H 0.577969 0.734185 0.564206 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6536(19) 0.748(3) 0.6769(15) 0.045(7) Uani 1 1 d . . . . .
H10A H 0.671333 0.827719 0.672731 0.054 Uiso 1 1 calc R U . . .
H10B H 0.712222 0.702349 0.665056 0.054 Uiso 1 1 calc R U . . .
O3 O -0.202(2) 0.307(3) 1.0737(17) 0.037(5) Uani 0.49(2) 1 d D U P C 1
N3 N -0.282(3) 0.218(4) 0.924(2) 0.036(5) Uani 0.49(2) 1 d D U P C 1
H3C H -0.253528 0.259022 0.887142 0.044 Uiso 0.49(2) 1 calc R U P C 1
H3D H -0.325065 0.167415 0.896161 0.044 Uiso 0.49(2) 1 calc R U P C 1
C11 C -0.130(4) 0.095(5) 0.925(3) 0.037(9) Uani 0.49(2) 1 d D U P C 1
H11A H -0.171185 0.047110 0.885905 0.056 Uiso 0.49(2) 1 calc R U P C 1
H11B H -0.081745 0.048703 0.960473 0.056 Uiso 0.49(2) 1 calc R U P C 1
H11C H -0.092478 0.149390 0.897353 0.056 Uiso 0.49(2) 1 calc R U P C 1
C12 C -0.200(4) 0.156(4) 0.975(3) 0.035(5) Uani 0.49(2) 1 d D U P C 1
H12 H -0.231778 0.100022 1.007288 0.043 Uiso 0.49(2) 1 calc R U P C 1
C13 C -0.139(3) 0.241(4) 1.032(2) 0.036(5) Uani 0.49(2) 1 d D U P C 1
H13A H -0.089979 0.199271 1.071734 0.043 Uiso 0.49(2) 1 calc R U P C 1
H13B H -0.098628 0.289880 1.001338 0.043 Uiso 0.49(2) 1 calc R U P C 1
C14 C -0.271(3) 0.372(3) 1.021(3) 0.036(5) Uani 0.49(2) 1 d D U P C 1
H14A H -0.233051 0.419942 0.987703 0.044 Uiso 0.49(2) 1 calc R U P C 1
H14B H -0.311049 0.420799 1.052458 0.044 Uiso 0.49(2) 1 calc R U P C 1
C15 C -0.341(3) 0.292(4) 0.969(3) 0.036(5) Uani 0.49(2) 1 d D U P C 1
H15A H -0.380087 0.246970 1.003244 0.043 Uiso 0.49(2) 1 calc R U P C 1
H15B H -0.389980 0.335872 0.931503 0.043 Uiso 0.49(2) 1 calc R U P C 1
O3A O -0.244(3) 0.247(3) 1.0809(18) 0.038(5) Uani 0.51(2) 1 d D U P C 2
N3A N -0.278(3) 0.273(4) 0.914(2) 0.036(5) Uani 0.51(2) 1 d D U P C 2
H3AA H -0.229522 0.322802 0.905451 0.043 Uiso 0.51(2) 1 calc R U P C 2
H3AB H -0.315582 0.255935 0.865959 0.043 Uiso 0.51(2) 1 calc R U P C 2
C11A C -0.156(4) 0.119(5) 0.899(3) 0.038(8) Uani 0.51(2) 1 d D U P C 2
H11D H -0.116702 0.178257 0.876960 0.057 Uiso 0.51(2) 1 calc R U P C 2
H11E H -0.194015 0.076506 0.854463 0.057 Uiso 0.51(2) 1 calc R U P C 2
H11F H -0.108563 0.068255 0.931518 0.057 Uiso 0.51(2) 1 calc R U P C 2
C12A C -0.229(3) 0.170(4) 0.950(3) 0.036(5) Uani 0.51(2) 1 d D U P C 2
H12A H -0.283619 0.113331 0.954579 0.043 Uiso 0.51(2) 1 calc R U P C 2
C13A C -0.175(3) 0.197(4) 1.035(2) 0.036(5) Uani 0.51(2) 1 d D U P C 2
H13C H -0.146697 0.128066 1.061230 0.044 Uiso 0.51(2) 1 calc R U P C 2
H13D H -0.117633 0.249399 1.031075 0.044 Uiso 0.51(2) 1 calc R U P C 2
C14A C -0.287(3) 0.347(4) 1.049(2) 0.035(5) Uani 0.51(2) 1 d D U P C 2
H14C H -0.231993 0.402354 1.044212 0.043 Uiso 0.51(2) 1 calc R U P C 2
H14D H -0.332737 0.378482 1.084354 0.043 Uiso 0.51(2) 1 calc R U P C 2
C15A C -0.346(3) 0.324(5) 0.966(2) 0.036(5) Uani 0.51(2) 1 d D U P C 2
H15C H -0.403761 0.272997 0.971463 0.043 Uiso 0.51(2) 1 calc R U P C 2
H15D H -0.374437 0.394823 0.942176 0.043 Uiso 0.51(2) 1 calc R U P C 2
O4 O 0.0059(17) 0.947(2) 0.6445(15) 0.071(6) Uani 1 1 d . . . . .
N4 N 0.1001(17) 0.814(2) 0.7718(13) 0.048(6) Uani 1 1 d . . . . .
H4C H 0.152169 0.800837 0.812050 0.058 Uiso 1 1 calc R U . . .
H4D H 0.055689 0.755998 0.770282 0.058 Uiso 1 1 calc R U . . .
C16 C 0.190(3) 0.707(3) 0.678(2) 0.064(9) Uani 1 1 d . . . . .
H16A H 0.235028 0.680938 0.725043 0.077 Uiso 1 1 calc R U . . .
H16B H 0.228748 0.716259 0.632994 0.077 Uiso 1 1 calc R U . . .
H16C H 0.135633 0.651086 0.663041 0.077 Uiso 1 1 calc R U . . .
C17 C 0.141(2) 0.819(2) 0.6960(19) 0.060(8) Uani 1 1 d . . . . .
H17 H 0.195207 0.877743 0.699835 0.072 Uiso 1 1 calc R U . . .
C18 C 0.055(3) 0.851(3) 0.6289(19) 0.064(9) Uani 1 1 d . . . . .
H18A H 0.083476 0.859995 0.578245 0.077 Uiso 1 1 calc R U . . .
H18B H 0.004347 0.789336 0.621386 0.077 Uiso 1 1 calc R U . . .
C19 C -0.033(3) 0.945(3) 0.718(2) 0.068(9) Uani 1 1 d . . . . .
H19A H -0.088059 0.888187 0.714738 0.082 Uiso 1 1 calc R U . . .
H19B H -0.064032 1.018553 0.726768 0.082 Uiso 1 1 calc R U . . .
C20 C 0.047(2) 0.918(3) 0.790(3) 0.075(11) Uani 1 1 d . . . . .
H20A H 0.096115 0.980555 0.800698 0.090 Uiso 1 1 calc R U . . .
H20B H 0.013363 0.907229 0.838794 0.090 Uiso 1 1 calc R U . . .
O5 O 0.2817(15) 0.3798(18) 0.5106(12) 0.060(5) Uani 1 1 d . . . . .
N5 N 0.1800(19) 0.301(2) 0.6369(15) 0.050(6) Uani 1 1 d . . . . .
H5C H 0.178167 0.254761 0.679648 0.060 Uiso 1 1 calc R U . . .
H5D H 0.121862 0.342249 0.630673 0.060 Uiso 1 1 calc R U . . .
C21 C 0.090(2) 0.169(3) 0.5527(17) 0.059(8) Uani 1 1 d . . . . .
H21A H 0.031947 0.220072 0.544343 0.088 Uiso 1 1 calc R U . . .
H21B H 0.086021 0.122434 0.599823 0.088 Uiso 1 1 calc R U . . .
H21C H 0.090116 0.121296 0.505495 0.088 Uiso 1 1 calc R U . . .
C22 C 0.181(2) 0.231(3) 0.565(2) 0.057(8) Uani 1 1 d . . . . .
H22 H 0.240309 0.178692 0.574205 0.068 Uiso 1 1 calc R U . . .
C23 C 0.195(3) 0.308(3) 0.4957(17) 0.068(9) Uani 1 1 d . . . . .
H23A H 0.201899 0.261637 0.448103 0.081 Uiso 1 1 calc R U . . .
H23B H 0.133318 0.354596 0.482773 0.081 Uiso 1 1 calc R U . . .
C24 C 0.279(2) 0.445(3) 0.5798(17) 0.058(7) Uani 1 1 d . . . . .
H24A H 0.217843 0.494572 0.570345 0.070 Uiso 1 1 calc R U . . .
H24B H 0.339589 0.494334 0.587300 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2750(18) 0.382(3) 0.6558(16) 0.053(7) Uani 1 1 d . . . . .
H25A H 0.265686 0.433617 0.700061 0.063 Uiso 1 1 calc R U . . .
H25B H 0.338698 0.339005 0.670832 0.063 Uiso 1 1 calc R U . . .
O6 O -0.2045(14) 0.2169(18) 0.5117(12) 0.058(5) Uani 1 1 d . . . . .
N6 N -0.342(2) 0.197(2) 0.6250(18) 0.060(8) Uani 1 1 d . . . . .
H6D H -0.313995 0.244616 0.664330 0.072 Uiso 1 1 calc R U . . .
H6E H -0.397918 0.165160 0.640724 0.072 Uiso 1 1 calc R U . . .
C26 C -0.442(2) 0.356(3) 0.5625(19) 0.053(7) Uani 1 1 d . . . . .
H26A H -0.405029 0.409526 0.600359 0.064 Uiso 1 1 calc R U . . .
H26B H -0.500920 0.326914 0.584689 0.064 Uiso 1 1 calc R U . . .
H26C H -0.464991 0.394480 0.511730 0.064 Uiso 1 1 calc R U . . .
C27 C -0.3722(18) 0.262(2) 0.5482(15) 0.040(5) Uani 1 1 d . . . . .
H27 H -0.407204 0.211205 0.505924 0.048 Uiso 1 1 calc R U . . .
C28 C -0.2741(19) 0.307(2) 0.5226(16) 0.047(6) Uani 1 1 d . . . . .
H28A H -0.290607 0.349014 0.471798 0.056 Uiso 1 1 calc R U . . .
H28B H -0.241020 0.359375 0.563833 0.056 Uiso 1 1 calc R U . . .
C29 C -0.1739(18) 0.161(2) 0.5827(16) 0.048(6) Uani 1 1 d . . . . .
H29A H -0.140163 0.213522 0.623218 0.057 Uiso 1 1 calc R U . . .
H29B H -0.123847 0.101958 0.573924 0.057 Uiso 1 1 calc R U . . .
C30 C -0.2651(17) 0.107(2) 0.6134(17) 0.048(6) Uani 1 1 d . . . . .
H30A H -0.296811 0.051175 0.574442 0.058 Uiso 1 1 calc R U . . .
H30B H -0.242669 0.068838 0.664873 0.058 Uiso 1 1 calc R U . . .
Cl9A Cl -0.037(5) 0.440(9) 0.624(6) 0.041(5) Uani 0.290(12) 1 d . . P B 2
Cl Cl -0.222(4) 0.370(6) 0.777(3) 0.054(4) Uani 0.290(12) 1 d . . P B 2


_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 Cl1 2.621(9) . ?
Tb1 Cl2 2.656(6) . ?
Tb1 Cl3 2.645(6) . ?
Tb1 Cl4 2.636(6) . ?
Tb1 Cl5 2.651(7) . ?
Tb1 Cl6 2.651(7) . ?
Tb2 Cl7 2.641(8) . ?
Tb2 Cl8 2.615(8) . ?
Tb2 Cl8A 2.71(2) . ?
Tb2 Cl9 2.67(4) . ?
Tb2 Cl10 2.672(18) . ?
Tb2 Cl11 2.643(10) . ?
Tb2 Cl12 2.70(3) . ?
Tb2 Cl13 2.652(8) . ?
Tb2 Cl9A 2.59(11) . ?
Tb2 Cl 2.58(6) . ?
O1 C3 1.42(3) . ?
O1 C4 1.41(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.51(3) . ?
N1 C5 1.52(4) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.52(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.46(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.43(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O2 C8 1.41(3) . ?
O2 C9 1.44(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C7 1.50(3) . ?
N2 C10 1.49(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.51(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.51(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.47(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O3 C13 1.41(4) . ?
O3 C14 1.41(4) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 C12 1.48(5) . ?
N3 C15 1.47(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.52(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.55(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.52(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O3A C13A 1.41(4) . ?
O3A C14A 1.41(4) . ?
N3A H3AA 0.9100 . ?
N3A H3AB 0.9100 . ?
N3A C12A 1.48(5) . ?
N3A C15A 1.48(4) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C11A C12A 1.51(4) . ?
C12A H12A 1.0000 . ?
C12A C13A 1.55(5) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.52(4) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
O4 C18 1.37(4) . ?
O4 C19 1.41(4) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 C17 1.46(4) . ?
N4 C20 1.48(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.53(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.54(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.53(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O5 C23 1.42(4) . ?
O5 C24 1.41(3) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N5 C22 1.47(4) . ?
N5 C25 1.59(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.40(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.52(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.50(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O6 C28 1.45(3) . ?
O6 C29 1.38(3) . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
N6 C27 1.52(4) . ?
N6 C30 1.51(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.50(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.52(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.52(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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 Tb1 Cl2 91.0(3) . . ?
Cl1 Tb1 Cl3 88.6(3) . . ?
Cl1 Tb1 Cl4 89.4(2) . . ?
Cl1 Tb1 Cl5 94.7(4) . . ?
Cl1 Tb1 Cl6 175.7(3) . . ?
Cl3 Tb1 Cl2 90.2(2) . . ?
Cl3 Tb1 Cl5 176.2(3) . . ?
Cl3 Tb1 Cl6 89.6(2) . . ?
Cl4 Tb1 Cl2 179.4(3) . . ?
Cl4 Tb1 Cl3 89.3(2) . . ?
Cl4 Tb1 Cl5 88.8(3) . . ?
Cl4 Tb1 Cl6 86.7(2) . . ?
Cl5 Tb1 Cl2 91.6(3) . . ?
Cl6 Tb1 Cl2 92.8(2) . . ?
Cl6 Tb1 Cl5 87.0(3) . . ?
Cl7 Tb2 Cl8A 94.7(6) . . ?
Cl7 Tb2 Cl9 86.3(8) . . ?
Cl7 Tb2 Cl10 89.9(6) . . ?
Cl7 Tb2 Cl11 92.9(3) . . ?
Cl7 Tb2 Cl12 96.0(6) . . ?
Cl7 Tb2 Cl13 176.1(2) . . ?
Cl8 Tb2 Cl7 87.3(3) . . ?
Cl8 Tb2 Cl12 71.5(7) . . ?
Cl8 Tb2 Cl13 92.7(3) . . ?
Cl9 Tb2 Cl8A 76.4(8) . . ?
Cl9 Tb2 Cl10 94.4(6) . . ?
Cl10 Tb2 Cl8A 169.3(7) . . ?
Cl11 Tb2 Cl8A 105.7(7) . . ?
Cl11 Tb2 Cl9 177.9(6) . . ?
Cl11 Tb2 Cl10 83.6(4) . . ?
Cl11 Tb2 Cl13 91.0(3) . . ?
Cl13 Tb2 Cl8A 84.0(6) . . ?
Cl13 Tb2 Cl9 89.8(9) . . ?
Cl13 Tb2 Cl10 90.7(6) . . ?
Cl13 Tb2 Cl12 87.7(7) . . ?
Cl9A Tb2 Cl7 84(2) . . ?
Cl9A Tb2 Cl8 100.0(15) . . ?
Cl9A Tb2 Cl12 171.5(17) . . ?
Cl9A Tb2 Cl13 92(2) . . ?
Cl Tb2 Cl7 87.7(15) . . ?
Cl Tb2 Cl8 160.6(11) . . ?
Cl Tb2 Cl12 90.4(12) . . ?
Cl Tb2 Cl13 93.6(15) . . ?
Cl Tb2 Cl9A 98.1(18) . . ?
C4 O1 C3 109(2) . . ?
H1A N1 H1B 108.2 . . ?
C2 N1 H1A 109.7 . . ?
C2 N1 H1B 109.7 . . ?
C2 N1 C5 110(2) . . ?
C5 N1 H1A 109.7 . . ?
C5 N1 H1B 109.7 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N1 C2 C1 110(2) . . ?
N1 C2 H2 108.2 . . ?
C1 C2 H2 108.2 . . ?
C3 C2 N1 108(2) . . ?
C3 C2 C1 114(3) . . ?
C3 C2 H2 108.2 . . ?
O1 C3 C2 113(2) . . ?
O1 C3 H3A 108.9 . . ?
O1 C3 H3B 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
O1 C4 H4A 109.1 . . ?
O1 C4 H4B 109.1 . . ?
O1 C4 C5 113(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C4 C5 N1 112(3) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C8 O2 C9 110(2) . . ?
H2A N2 H2B 107.8 . . ?
C7 N2 H2A 109.0 . . ?
C7 N2 H2B 109.0 . . ?
C10 N2 H2A 109.0 . . ?
C10 N2 H2B 109.0 . . ?
C10 N2 C7 113(2) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N2 C7 C6 112(2) . . ?
N2 C7 H7 109.1 . . ?
N2 C7 C8 107(2) . . ?
C6 C7 H7 109.1 . . ?
C6 C7 C8 111(2) . . ?
C8 C7 H7 109.1 . . ?
O2 C8 C7 114(2) . . ?
O2 C8 H8A 108.7 . . ?
O2 C8 H8B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O2 C9 H9A 108.9 . . ?
O2 C9 H9B 108.9 . . ?
O2 C9 C10 113(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 N2 109(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C13 O3 C14 112(3) . . ?
H3C N3 H3D 107.7 . . ?
C12 N3 H3C 108.9 . . ?
C12 N3 H3D 108.9 . . ?
C15 N3 H3C 108.9 . . ?
C15 N3 H3D 108.9 . . ?
C15 N3 C12 113(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N3 C12 C11 112(4) . . ?
N3 C12 H12 108.5 . . ?
N3 C12 C13 108(3) . . ?
C11 C12 H12 108.5 . . ?
C11 C12 C13 111(3) . . ?
C13 C12 H12 108.5 . . ?
O3 C13 C12 113(3) . . ?
O3 C13 H13A 109.0 . . ?
O3 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O3 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
O3 C14 C15 108(3) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
N3 C15 C14 111(3) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C14A O3A C13A 114(3) . . ?
H3AA N3A H3AB 107.9 . . ?
C12A N3A H3AA 109.2 . . ?
C12A N3A H3AB 109.2 . . ?
C15A N3A H3AA 109.2 . . ?
C15A N3A H3AB 109.2 . . ?
C15A N3A C12A 112(3) . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C12A C11A H11D 109.5 . . ?
C12A C11A H11E 109.5 . . ?
C12A C11A H11F 109.5 . . ?
N3A C12A C11A 113(4) . . ?
N3A C12A H12A 108.0 . . ?
N3A C12A C13A 108(3) . . ?
C11A C12A H12A 108.0 . . ?
C11A C12A C13A 111(3) . . ?
C13A C12A H12A 108.0 . . ?
O3A C13A C12A 111(3) . . ?
O3A C13A H13C 109.5 . . ?
O3A C13A H13D 109.5 . . ?
C12A C13A H13C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
H13C C13A H13D 108.1 . . ?
O3A C14A H14C 109.9 . . ?
O3A C14A H14D 109.9 . . ?
O3A C14A C15A 109(3) . . ?
H14C C14A H14D 108.3 . . ?
C15A C14A H14C 109.9 . . ?
C15A C14A H14D 109.9 . . ?
N3A C15A C14A 110(3) . . ?
N3A C15A H15C 109.7 . . ?
N3A C15A H15D 109.7 . . ?
C14A C15A H15C 109.7 . . ?
C14A C15A H15D 109.7 . . ?
H15C C15A H15D 108.2 . . ?
C18 O4 C19 113(3) . . ?
H4C N4 H4D 107.7 . . ?
C17 N4 H4C 108.8 . . ?
C17 N4 H4D 108.8 . . ?
C17 N4 C20 114(3) . . ?
C20 N4 H4C 108.8 . . ?
C20 N4 H4D 108.8 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N4 C17 C16 111(2) . . ?
N4 C17 H17 108.6 . . ?
N4 C17 C18 109(3) . . ?
C16 C17 H17 108.6 . . ?
C16 C17 C18 111(3) . . ?
C18 C17 H17 108.6 . . ?
O4 C18 C17 113(3) . . ?
O4 C18 H18A 108.9 . . ?
O4 C18 H18B 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O4 C19 H19A 108.7 . . ?
O4 C19 H19B 108.7 . . ?
O4 C19 C20 114(3) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
N4 C20 C19 108(3) . . ?
N4 C20 H20A 110.2 . . ?
N4 C20 H20B 110.2 . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C24 O5 C23 111(2) . . ?
H5C N5 H5D 107.6 . . ?
C22 N5 H5C 108.7 . . ?
C22 N5 H5D 108.7 . . ?
C22 N5 C25 114(2) . . ?
C25 N5 H5C 108.7 . . ?
C25 N5 H5D 108.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N5 C22 H22 108.8 . . ?
N5 C22 C23 108(3) . . ?
C21 C22 N5 108(3) . . ?
C21 C22 H22 108.8 . . ?
C21 C22 C23 114(3) . . ?
C23 C22 H22 108.8 . . ?
O5 C23 C22 114(3) . . ?
O5 C23 H23A 108.7 . . ?
O5 C23 H23B 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O5 C24 H24A 108.3 . . ?
O5 C24 H24B 108.3 . . ?
O5 C24 C25 116(3) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
N5 C25 H25A 110.7 . . ?
N5 C25 H25B 110.7 . . ?
C24 C25 N5 105(2) . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C29 O6 C28 111(2) . . ?
H6D N6 H6E 108.0 . . ?
C27 N6 H6D 109.5 . . ?
C27 N6 H6E 109.5 . . ?
C30 N6 H6D 109.5 . . ?
C30 N6 H6E 109.5 . . ?
C30 N6 C27 111(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N6 C27 H27 109.8 . . ?
N6 C27 C28 107(2) . . ?
C26 C27 N6 110(2) . . ?
C26 C27 H27 109.8 . . ?
C26 C27 C28 110(2) . . ?
C28 C27 H27 109.8 . . ?
O6 C28 C27 111(2) . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O6 C29 H29A 109.6 . . ?
O6 C29 H29B 109.6 . . ?
O6 C29 C30 110(2) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
N6 C30 C29 109(2) . . ?
N6 C30 H30A 109.9 . . ?
N6 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?

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
O1 C4 C5 N1 -56(4) . . . . ?
N1 C2 C3 O1 59(3) . . . . ?
C1 C2 C3 O1 -179(2) . . . . ?
C2 N1 C5 C4 51(4) . . . . ?
C3 O1 C4 C5 60(3) . . . . ?
C4 O1 C3 C2 -63(3) . . . . ?
C5 N1 C2 C1 -176(3) . . . . ?
C5 N1 C2 C3 -51(4) . . . . ?
O2 C9 C10 N2 -56(3) . . . . ?
N2 C7 C8 O2 56(3) . . . . ?
C6 C7 C8 O2 178(2) . . . . ?
C7 N2 C10 C9 55(3) . . . . ?
C8 O2 C9 C10 57(3) . . . . ?
C9 O2 C8 C7 -58(3) . . . . ?
C10 N2 C7 C6 -176(2) . . . . ?
C10 N2 C7 C8 -54(3) . . . . ?
O3 C14 C15 N3 -59(5) . . . . ?
N3 C12 C13 O3 51(5) . . . . ?
C11 C12 C13 O3 174(4) . . . . ?
C12 N3 C15 C14 54(6) . . . . ?
C13 O3 C14 C15 63(5) . . . . ?
C14 O3 C13 C12 -61(5) . . . . ?
C15 N3 C12 C11 -171(4) . . . . ?
C15 N3 C12 C13 -48(5) . . . . ?
O3A C14A C15A N3A -57(5) . . . . ?
N3A C12A C13A O3A 54(5) . . . . ?
C11A C12A C13A O3A 179(4) . . . . ?
C12A N3A C15A C14A 56(5) . . . . ?
C13A O3A C14A C15A 61(5) . . . . ?
C14A O3A C13A C12A -60(5) . . . . ?
C15A N3A C12A C11A -177(4) . . . . ?
C15A N3A C12A C13A -53(5) . . . . ?
O4 C19 C20 N4 -52(4) . . . . ?
N4 C17 C18 O4 54(4) . . . . ?
C16 C17 C18 O4 177(3) . . . . ?
C17 N4 C20 C19 53(3) . . . . ?
C18 O4 C19 C20 55(4) . . . . ?
C19 O4 C18 C17 -55(4) . . . . ?
C20 N4 C17 C16 -176(3) . . . . ?
C20 N4 C17 C18 -54(3) . . . . ?
O5 C24 C25 N5 -54(3) . . . . ?
N5 C22 C23 O5 54(4) . . . . ?
C21 C22 C23 O5 174(3) . . . . ?
C22 N5 C25 C24 53(3) . . . . ?
C23 O5 C24 C25 59(3) . . . . ?
C24 O5 C23 C22 -56(4) . . . . ?
C25 N5 C22 C21 -176(2) . . . . ?
C25 N5 C22 C23 -53(3) . . . . ?
O6 C29 C30 N6 -58(3) . . . . ?
N6 C27 C28 O6 58(3) . . . . ?
C26 C27 C28 O6 178(2) . . . . ?
C27 N6 C30 C29 56(3) . . . . ?
C28 O6 C29 C30 62(3) . . . . ?
C29 O6 C28 C27 -63(3) . . . . ?
C30 N6 C27 C26 -176(2) . . . . ?
C30 N6 C27 C28 -56(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT342_mo_923_1_0m_b       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.042 Ang.
RESPONSE: One organic ligand and one TbCl6 group are highly disordered, 
which leads to the low bond precision.
;
# end Validation Reply Form
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_reu_0m
_database_code_depnum_ccdc_archive 'CCDC 2364013'
loop_
_audit_author_name
_audit_author_address
'Yan Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_audit_creation_date             2024-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl6 Eu), 6(C5 H12 N O)'
_chemical_formula_sum            'C30 H72 Cl12 Eu2 N6 O6'
_chemical_formula_weight         1342.25
_chemical_absolute_configuration rm
_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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.3330(5)
_cell_length_b                   11.9679(4)
_cell_length_c                   16.8004(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.7990(10)
_cell_angle_gamma                90
_cell_volume                     2656.01(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8686.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74209
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10199
_reflns_number_total             12185
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         2.349
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.00047(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12185
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+17.9734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4A-C19A
 1.42 with sigma of 0.02
 C19-C20 = C19A-C20A
 1.54 with sigma of 0.02
 O4-C19
 1.42 with sigma of 0.02
 C12-C11
 1.54 with sigma of 0.02
 O3-C14 = O3-C13
 1.42 with sigma of 0.02
 C13-C12 = C15-C14
 1.54 with sigma of 0.02
 C15-C12
 2.5 with sigma of 0.04
 O4-C19 \\sim O4A-C19A
 with sigma of 0.02
 O4-C18 \\sim O4A-C18A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C17-N4 \\sim C17A-N4A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 N4-C20 \\sim N4A-C20A
 with sigma of 0.02
 O4-C17 \\sim O4A-C17A
 with sigma of 0.04
 O4-C20 \\sim O4A-C20A
 with sigma of 0.04
 C17-C20 \\sim C17A-C20A
 with sigma of 0.04
 C19-C18 \\sim C19A-C18A
 with sigma of 0.04
 C19-N4 \\sim C19A-N4A
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C18-N4 \\sim C18A-N4A
 with sigma of 0.04
 C16-N4 \\sim C16A-N4A
 with sigma of 0.04
 N3-C15 \\sim N3-C12
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N3 \\sim C11 \\sim C12 \\sim C13 \\sim C15 \\sim O3 \\sim C14: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C17 \\sim O4 \\sim C19 \\sim C18 \\sim C20 \\sim N4 \\sim C16 \\sim C17A \\sim
C16A \\sim C18A \\sim N4A \\sim O4A \\sim C20A \\sim C19A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(Cl11) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(Eu11) = Uanis(Eu)
Uanis(Cl4) = Uanis(Cl4A)
Uanis(Cl11) = Uanis(Cl14)
Uanis(Cl5A) = Uanis(Cl5)
Uanis(Cl10) = Uanis(Cl15)
Uanis(Cl3) = Uanis(Cl3A)
Uanis(Cl12) = Uanis(Cl13)
Uanis(Cl2) = Uanis(Cl2A)
5. Others
 Sof(Cl3A)=Sof(Cl5)=Sof(Cl4A)=1-FVAR(1)
 Sof(Cl4)=Sof(Cl5A)=Sof(Cl3)=FVAR(1)
 Sof(Cl2A)=Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=Sof(Eu)=1-FVAR(2)
 Sof(Eu11)=Sof(Cl10)=Sof(Cl11)=Sof(Cl2)=Sof(Cl12)=FVAR(2)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(O4A)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=
 Sof(C17A)=Sof(H17A)=Sof(N4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(3)
 Sof(O4)=Sof(C17)=Sof(H17)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(N4)=Sof(H4C)=Sof(H4D)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C22(H22), C7(H7), C27(H27), C2(H2), C17(H17), C17A(H17A), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C25(H25A,H25B), C23(H23A,H23B), N2(H2A,H2B), C29(H29A,H29B),
 N5(H5C,H5D), C9(H9A,H9B), C4(H4A,H4B), C8(H8A,H8B), C5(H5A,H5B), C10(H10A,
 H10B), C24(H24A,H24B), C28(H28A,H28B), N6(H6A,H6B), C30(H30A,H30B), C3(H3A,
 H3B), C19(H19A,H19B), C18(H18A,H18B), N4(H4C,H4D), C20(H20A,H20B), C19A(H19C,
 H19D), C18A(H18C,H18D), C20A(H20C,H20D), N4A(H4AA,H4AB), N3(H3C,H3D), C15(H15A,
 H15B), C13(H13A,H13B), C14(H14A,H14B)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C6(H6C,H6D,H6E), C26(H26A,H26B,H26C), C1(H1C,H1D,H1E),
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.45908(4) 1.40409(2) 0.27576(4) 0.02146(15) Uani 1 1 d . . . . .
Eu11 Eu -0.0337(3) 0.8061(5) 0.2792(3) 0.0161(5) Uani 0.572(4) 1 d . . P A 1
Cl6 Cl 0.5232(3) 1.6150(3) 0.2739(2) 0.0330(8) Uani 1 1 d . . . . .
Cl4 Cl 0.4882(6) 1.3965(8) 0.1214(6) 0.0264(15) Uani 0.622(5) 1 d . . P A 1
Cl10 Cl 0.1602(8) 0.8532(9) 0.2886(6) 0.0282(16) Uani 0.572(4) 1 d . . P A 1
Cl7 Cl -0.0142(3) 0.7885(3) 0.43460(18) 0.0428(8) Uani 1 1 d . . . . .
Cl1 Cl 0.3944(4) 1.1939(3) 0.2656(2) 0.0473(9) Uani 1 1 d . . . . .
Cl5A Cl 0.2637(4) 1.4669(5) 0.2399(3) 0.0341(11) Uani 0.622(5) 1 d . . P A 1
Cl9 Cl 0.0216(2) 0.5909(3) 0.26897(18) 0.0255(7) Uani 1 1 d . . . . .
Cl11 Cl -0.0807(6) 1.0219(6) 0.3032(4) 0.0412(15) Uani 0.572(4) 1 d . U P A 1
Cl2 Cl 0.4218(4) 1.4214(4) 0.4264(3) 0.0358(9) Uani 0.572(4) 1 d . . P A 1
Cl12 Cl -0.0491(6) 0.8200(8) 0.1201(5) 0.0417(16) Uani 0.572(4) 1 d . . P A 1
Cl3 Cl 0.6467(3) 1.3454(4) 0.3296(3) 0.0360(10) Uani 0.622(5) 1 d . . P A 1
O6 O 0.0240(7) 1.2518(8) 0.1244(5) 0.041(2) Uani 1 1 d . . . . .
N1 N 0.1614(10) 1.6579(11) 0.1249(8) 0.051(3) Uani 1 1 d . U . . .
H1A H 0.106036 1.691796 0.140289 0.061 Uiso 1 1 calc R U . . .
H1B H 0.187251 1.610683 0.164916 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3406(13) 1.1627(14) 0.5354(8) 0.057(5) Uani 1 1 d . . . . .
H25A H 0.305904 1.235753 0.527633 0.068 Uiso 1 1 calc R U . . .
H25B H 0.409283 1.175853 0.564511 0.068 Uiso 1 1 calc R U . . .
O5 O 0.2555(8) 1.0874(9) 0.4154(5) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.2024(10) 1.0099(12) 0.4598(7) 0.042(3) Uani 1 1 d . . . . .
H23A H 0.242543 0.940304 0.468653 0.050 Uiso 1 1 calc R U . . .
H23B H 0.136885 0.990690 0.427618 0.050 Uiso 1 1 calc R U . . .
N2 N 0.3212(10) 1.0577(12) -0.1369(7) 0.053(4) Uani 1 1 d . . . . .
H2A H 0.379096 1.016511 -0.132509 0.064 Uiso 1 1 calc R U . . .
H2B H 0.321867 1.105555 -0.178906 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0601(10) 1.1403(11) 0.1191(7) 0.045(3) Uani 1 1 d . . . . .
H29A H 0.075596 1.126856 0.063876 0.054 Uiso 1 1 calc R U . . .
H29B H 0.006139 1.087527 0.129218 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1319(11) 0.9691(14) 0.5863(8) 0.046(4) Uani 1 1 d . . . . .
H21A H 0.070286 0.941803 0.553575 0.069 Uiso 1 1 calc R U . . .
H21B H 0.114132 1.003916 0.635287 0.069 Uiso 1 1 calc R U . . .
H21C H 0.178054 0.906418 0.600652 0.069 Uiso 1 1 calc R U . . .
N5 N 0.2825(10) 1.0878(11) 0.5851(6) 0.046(4) Uani 1 1 d . . . . .
H5C H 0.319596 1.025480 0.599668 0.055 Uiso 1 1 calc R U . . .
H5D H 0.271515 1.124250 0.630674 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2185(10) 0.9101(13) -0.0785(8) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.155347 0.865505 -0.084456 0.066 Uiso 1 1 calc R U . . .
H9B H 0.275838 0.856914 -0.071088 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1833(8) 1.0548(10) 0.5386(6) 0.028(2) Uani 1 1 d . . . . .
H22 H 0.139078 1.122378 0.529595 0.033 Uiso 1 1 calc R U . . .
O1 O 0.2929(7) 1.6390(8) 0.0109(6) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.3195(14) 1.1214(15) -0.0640(10) 0.066(5) Uani 1 1 d . . . . .
H7 H 0.262001 1.175672 -0.071906 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3242(9) 1.6915(13) 0.0841(8) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.374154 1.750563 0.076892 0.061 Uiso 1 1 calc R U . . .
H4B H 0.356818 1.636492 0.123378 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4112(15) 1.1802(16) -0.0524(9) 0.068(5) Uani 1 1 d . . . . .
H6C H 0.467750 1.127216 -0.046798 0.102 Uiso 1 1 calc R U . . .
H6D H 0.414391 1.225659 -0.003599 0.102 Uiso 1 1 calc R U . . .
H6E H 0.415601 1.228938 -0.098691 0.102 Uiso 1 1 calc R U . . .
C8 C 0.3070(13) 1.0452(15) 0.0059(10) 0.074(5) Uani 1 1 d . U . . .
H8A H 0.368504 0.998573 0.017886 0.089 Uiso 1 1 calc R U . . .
H8B H 0.301282 1.091642 0.053829 0.089 Uiso 1 1 calc R U . . .
C26 C 0.0650(13) 1.2701(12) 0.3516(7) 0.068(5) Uani 1 1 d . . . . .
H26A H 0.052602 1.349673 0.360113 0.101 Uiso 1 1 calc R U . . .
H26B H 0.120999 1.244437 0.391180 0.101 Uiso 1 1 calc R U . . .
H26C H 0.003824 1.227334 0.357654 0.101 Uiso 1 1 calc R U . . .
C5 C 0.2354(9) 1.7409(12) 0.1140(9) 0.050(3) Uani 1 1 d . . . . .
H5A H 0.257143 1.778830 0.165805 0.060 Uiso 1 1 calc R U . . .
H5B H 0.204738 1.797687 0.075253 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2226(9) 0.9731(13) -0.1557(8) 0.052(4) Uani 1 1 d . . . . .
H10A H 0.159568 1.016393 -0.170833 0.062 Uiso 1 1 calc R U . . .
H10B H 0.231603 0.921035 -0.199972 0.062 Uiso 1 1 calc R U . . .
C27 C 0.0921(11) 1.2530(10) 0.2675(7) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.148039 1.305937 0.259708 0.051 Uiso 1 1 calc R U . . .
O2 O 0.2219(9) 0.9747(10) -0.0081(6) 0.067(3) Uani 1 1 d . . . . .
C24 C 0.3488(9) 1.1131(12) 0.4575(7) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.384267 1.165951 0.425483 0.057 Uiso 1 1 calc R U . . .
H24B H 0.390057 1.044215 0.465283 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0061(11) 1.2741(16) 0.2031(8) 0.057(4) Uani 1 1 d . . . . .
H28A H -0.052114 1.228138 0.214339 0.069 Uiso 1 1 calc R U . . .
H28B H -0.014073 1.353471 0.206050 0.069 Uiso 1 1 calc R U . . .
N6 N 0.1293(8) 1.1381(9) 0.2593(5) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.081991 1.088438 0.271451 0.040 Uiso 1 1 calc R U . . .
H6B H 0.186805 1.127314 0.294307 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1506(10) 1.1182(13) 0.1761(7) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.206327 1.167632 0.164385 0.053 Uiso 1 1 calc R U . . .
H30B H 0.172309 1.039763 0.170571 0.053 Uiso 1 1 calc R U . . .
Cl8 Cl -0.2352(2) 0.7414(3) 0.2711(2) 0.0376(8) Uani 1 1 d . . . . .
C3 C 0.2228(11) 1.5478(13) 0.0170(10) 0.064(4) Uani 1 1 d . . . . .
H3A H 0.255771 1.489592 0.053446 0.077 Uiso 1 1 calc R U . . .
H3B H 0.203264 1.513826 -0.036550 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1296(11) 1.5912(15) 0.0492(9) 0.052(4) Uani 1 1 d . . . . .
H2 H 0.093295 1.642762 0.008120 0.063 Uiso 1 1 calc R U . . .
C1 C 0.0609(13) 1.4997(14) 0.0620(11) 0.061(4) Uani 1 1 d . . . . .
H1C H 0.093937 1.449546 0.103638 0.091 Uiso 1 1 calc R U . . .
H1D H 0.043633 1.458001 0.011774 0.091 Uiso 1 1 calc R U . . .
H1E H -0.001009 1.530130 0.079088 0.091 Uiso 1 1 calc R U . . .
Cl3A Cl 0.6496(6) 1.3155(8) 0.2802(6) 0.0360(10) Uani 0.378(5) 1 d . . P A 2
Cl5 Cl 0.2775(6) 1.4953(8) 0.2833(6) 0.0341(11) Uani 0.378(5) 1 d . . P A 2
Cl2A Cl 0.4899(6) 1.3863(7) 0.4413(4) 0.0358(9) Uani 0.428(4) 1 d . . P A 2
Cl13 Cl -0.0687(9) 0.7754(10) 0.1066(6) 0.0417(16) Uani 0.428(4) 1 d . . P A 2
Cl14 Cl -0.0999(9) 1.0101(10) 0.2623(6) 0.0412(15) Uani 0.428(4) 1 d . . P A 2
Cl15 Cl 0.1397(12) 0.8739(14) 0.2680(9) 0.0282(16) Uani 0.428(4) 1 d . . P A 2
O4 O 0.3034(10) 1.5399(11) 0.5756(7) 0.026(3) Uani 0.512(10) 1 d D U P B 1
C17 C 0.2975(15) 1.6940(16) 0.4801(13) 0.021(3) Uani 0.512(10) 1 d D U P B 1
H17 H 0.267528 1.746741 0.516613 0.025 Uiso 0.512(10) 1 calc R U P B 1
C19 C 0.2292(13) 1.4788(15) 0.5227(12) 0.027(3) Uani 0.512(10) 1 d D U P B 1
H19A H 0.192119 1.427066 0.554186 0.032 Uiso 0.512(10) 1 calc R U P B 1
H19B H 0.263139 1.434173 0.484511 0.032 Uiso 0.512(10) 1 calc R U P B 1
C18 C 0.3623(13) 1.6109(17) 0.5309(11) 0.025(3) Uani 0.512(10) 1 d D U P B 1
H18A H 0.399247 1.564198 0.495842 0.030 Uiso 0.512(10) 1 calc R U P B 1
H18B H 0.413059 1.651472 0.568725 0.030 Uiso 0.512(10) 1 calc R U P B 1
C16 C 0.3630(18) 1.762(2) 0.4287(14) 0.028(5) Uani 0.512(10) 1 d D U P B 1
H16A H 0.417117 1.799718 0.463821 0.043 Uiso 0.512(10) 1 calc R U P B 1
H16B H 0.320803 1.817238 0.397029 0.043 Uiso 0.512(10) 1 calc R U P B 1
H16C H 0.392868 1.711158 0.392432 0.043 Uiso 0.512(10) 1 calc R U P B 1
N4 N 0.2133(13) 1.6363(17) 0.4287(11) 0.021(3) Uani 0.512(10) 1 d D U P B 1
H4C H 0.170981 1.688397 0.402877 0.025 Uiso 0.512(10) 1 calc R U P B 1
H4D H 0.239285 1.595205 0.390732 0.025 Uiso 0.512(10) 1 calc R U P B 1
C20 C 0.1547(16) 1.5618(19) 0.4762(14) 0.026(4) Uani 0.512(10) 1 d D U P B 1
H20A H 0.102512 1.520852 0.440029 0.031 Uiso 0.512(10) 1 calc R U P B 1
H20B H 0.120520 1.606499 0.514200 0.031 Uiso 0.512(10) 1 calc R U P B 1
C16A C 0.3386(17) 1.727(2) 0.3903(13) 0.030(5) Uani 0.488(10) 1 d D U P B 2
H16D H 0.368526 1.797336 0.411314 0.046 Uiso 0.488(10) 1 calc R U P B 2
H16E H 0.303695 1.738310 0.335723 0.046 Uiso 0.488(10) 1 calc R U P B 2
H16F H 0.392077 1.670814 0.389204 0.046 Uiso 0.488(10) 1 calc R U P B 2
O4A O 0.2546(13) 1.6147(15) 0.5794(9) 0.028(3) Uani 0.488(10) 1 d D U P B 2
C19A C 0.2103(16) 1.5104(17) 0.5478(11) 0.027(3) Uani 0.488(10) 1 d D U P B 2
H19C H 0.166135 1.479837 0.585378 0.032 Uiso 0.488(10) 1 calc R U P B 2
H19D H 0.264871 1.455496 0.543449 0.032 Uiso 0.488(10) 1 calc R U P B 2
C18A C 0.3178(18) 1.666(2) 0.5284(12) 0.026(3) Uani 0.488(10) 1 d D U P B 2
H18C H 0.377658 1.618641 0.525221 0.031 Uiso 0.488(10) 1 calc R U P B 2
H18D H 0.341930 1.739052 0.551929 0.031 Uiso 0.488(10) 1 calc R U P B 2
C20A C 0.1478(16) 1.527(2) 0.4645(12) 0.025(4) Uani 0.488(10) 1 d D U P B 2
H20C H 0.122957 1.454227 0.442057 0.030 Uiso 0.488(10) 1 calc R U P B 2
H20D H 0.088597 1.575442 0.469197 0.030 Uiso 0.488(10) 1 calc R U P B 2
C17A C 0.2626(16) 1.6856(17) 0.4444(12) 0.020(3) Uani 0.488(10) 1 d D U P B 2
H17A H 0.209359 1.743875 0.446636 0.024 Uiso 0.488(10) 1 calc R U P B 2
N4A N 0.2139(14) 1.5803(16) 0.4111(11) 0.021(3) Uani 0.488(10) 1 d D U P B 2
H4AA H 0.176329 1.595636 0.362962 0.025 Uiso 0.488(10) 1 calc R U P B 2
H4AB H 0.263067 1.531039 0.402036 0.025 Uiso 0.488(10) 1 calc R U P B 2
C11 C 0.6879(16) 1.1408(13) 0.1741(11) 0.080(5) Uani 1 1 d D U . . .
H11A H 0.633887 1.195867 0.160305 0.120 Uiso 1 1 calc R U . . .
H11B H 0.725933 1.131497 0.128586 0.120 Uiso 1 1 calc R U . . .
H11C H 0.733592 1.166916 0.221067 0.120 Uiso 1 1 calc R U . . .
N3 N 0.6016(10) 1.0382(11) 0.2686(8) 0.065(4) Uani 1 1 d D U . . .
H3C H 0.557772 1.096847 0.266073 0.079 Uiso 1 1 calc R U . . .
H3D H 0.653189 1.052999 0.308421 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6426(12) 1.0317(12) 0.1930(10) 0.067(4) Uani 1 1 d D U . . .
H12 H 0.697628 0.974312 0.198850 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5484(12) 0.9370(13) 0.2904(11) 0.076(4) Uani 1 1 d D U . . .
H15A H 0.508197 0.952468 0.334598 0.092 Uiso 1 1 calc R U . . .
H15B H 0.596708 0.875786 0.306849 0.092 Uiso 1 1 calc R U . . .
C13 C 0.5651(14) 0.9987(14) 0.1217(11) 0.077(4) Uani 1 1 d D U . . .
H13A H 0.518740 1.062338 0.107461 0.092 Uiso 1 1 calc R U . . .
H13B H 0.600763 0.982958 0.074972 0.092 Uiso 1 1 calc R U . . .
C14 C 0.4781(13) 0.9073(17) 0.2108(10) 0.077(4) Uani 1 1 d D U . . .
H14A H 0.451572 0.831319 0.218178 0.092 Uiso 1 1 calc R U . . .
H14B H 0.419489 0.958647 0.207415 0.092 Uiso 1 1 calc R U . . .
O3 O 0.5102(9) 0.9084(11) 0.1365(8) 0.077(3) Uani 1 1 d D U . . .
Cl4A Cl 0.4613(12) 1.4200(14) 0.1168(12) 0.0264(15) Uani 0.378(5) 1 d . . P A 2
Eu Eu -0.0518(5) 0.7976(7) 0.2682(4) 0.0161(5) Uani 0.428(4) 1 d . . P A 2


_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 Cl6 2.667(4) . ?
Eu1 Cl4 2.675(11) . ?
Eu1 Cl1 2.658(4) . ?
Eu1 Cl5A 2.699(5) . ?
Eu1 Cl2 2.653(5) . ?
Eu1 Cl3 2.638(4) . ?
Eu1 Cl3A 2.744(8) . ?
Eu1 Cl5 2.674(9) . ?
Eu1 Cl2A 2.765(7) . ?
Eu1 Cl4A 2.68(2) . ?
Eu11 Cl10 2.629(12) . ?
Eu11 Cl7 2.597(6) . ?
Eu11 Cl9 2.690(7) . ?
Eu11 Cl11 2.701(9) . ?
Eu11 Cl12 2.658(9) . ?
Eu11 Cl8 2.782(6) . ?
Cl7 Eu 2.774(8) . ?
Cl9 Eu 2.660(9) . ?
O6 C29 1.425(15) . ?
O6 C28 1.400(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C5 1.428(18) . ?
N1 C2 1.51(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N5 1.509(17) . ?
C25 C24 1.455(19) . ?
O5 C23 1.437(14) . ?
O5 C24 1.380(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.483(15) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C7 1.45(2) . ?
N2 C10 1.656(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.460(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.520(17) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N5 C22 1.495(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(17) . ?
C9 O2 1.408(16) . ?
C22 H22 1.0000 . ?
O1 C4 1.393(16) . ?
O1 C3 1.449(18) . ?
C7 H7 1.0000 . ?
C7 C6 1.40(2) . ?
C7 C8 1.51(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.472(17) . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O2 1.408(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.519(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.489(18) . ?
C27 N6 1.476(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C30 1.482(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
Cl8 Eu 2.543(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.513(18) . ?
C2 H2 1.0000 . ?
C2 C1 1.46(2) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
Cl13 Eu 2.707(13) . ?
Cl14 Eu 2.621(14) . ?
Cl15 Eu 2.712(18) . ?
O4 C19 1.437(16) . ?
O4 C18 1.436(19) . ?
C17 H17 1.0000 . ?
C17 C18 1.51(2) . ?
C17 C16 1.54(2) . ?
C17 N4 1.49(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.540(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 C20 1.49(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C16A C17A 1.53(2) . ?
O4A C19A 1.451(17) . ?
O4A C18A 1.42(2) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.541(17) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C17A 1.52(3) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A N4A 1.48(2) . ?
C17A H17A 1.0000 . ?
C17A N4A 1.49(2) . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.491(17) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 C12 1.451(17) . ?
N3 C15 1.475(17) . ?
C12 H12 1.0000 . ?
C12 C13 1.524(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.567(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 O3 1.347(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O3 1.373(17) . ?

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
Cl6 Eu1 Cl4 86.1(2) . . ?
Cl6 Eu1 Cl5A 92.01(14) . . ?
Cl6 Eu1 Cl3A 94.0(2) . . ?
Cl6 Eu1 Cl5 84.7(2) . . ?
Cl6 Eu1 Cl2A 94.61(19) . . ?
Cl6 Eu1 Cl4A 82.8(4) . . ?
Cl4 Eu1 Cl5A 93.19(17) . . ?
Cl1 Eu1 Cl6 175.69(12) . . ?
Cl1 Eu1 Cl4 89.7(2) . . ?
Cl1 Eu1 Cl5A 87.38(16) . . ?
Cl1 Eu1 Cl3A 85.8(2) . . ?
Cl1 Eu1 Cl5 95.8(2) . . ?
Cl1 Eu1 Cl2A 89.67(19) . . ?
Cl1 Eu1 Cl4A 92.9(4) . . ?
Cl2 Eu1 Cl6 92.23(14) . . ?
Cl2 Eu1 Cl4 176.47(18) . . ?
Cl2 Eu1 Cl1 91.95(14) . . ?
Cl2 Eu1 Cl5A 83.75(17) . . ?
Cl3 Eu1 Cl6 88.02(13) . . ?
Cl3 Eu1 Cl4 93.87(18) . . ?
Cl3 Eu1 Cl1 93.11(15) . . ?
Cl3 Eu1 Cl5A 172.92(17) . . ?
Cl3 Eu1 Cl2 89.17(16) . . ?
Cl3A Eu1 Cl2A 86.1(3) . . ?
Cl5 Eu1 Cl3A 175.6(3) . . ?
Cl5 Eu1 Cl2A 89.8(3) . . ?
Cl5 Eu1 Cl4A 98.6(4) . . ?
Cl4A Eu1 Cl3A 85.4(3) . . ?
Cl4A Eu1 Cl2A 170.9(4) . . ?
Cl10 Eu11 Cl9 86.2(3) . . ?
Cl10 Eu11 Cl11 91.8(3) . . ?
Cl10 Eu11 Cl12 89.3(3) . . ?
Cl10 Eu11 Cl8 176.2(4) . . ?
Cl7 Eu11 Cl10 89.6(3) . . ?
Cl7 Eu11 Cl9 89.7(2) . . ?
Cl7 Eu11 Cl11 85.5(2) . . ?
Cl7 Eu11 Cl12 178.3(4) . . ?
Cl7 Eu11 Cl8 89.4(2) . . ?
Cl9 Eu11 Cl11 174.8(2) . . ?
Cl9 Eu11 Cl8 90.09(19) . . ?
Cl11 Eu11 Cl8 91.8(2) . . ?
Cl12 Eu11 Cl9 88.9(3) . . ?
Cl12 Eu11 Cl11 95.9(3) . . ?
Cl12 Eu11 Cl8 91.5(2) . . ?
C28 O6 C29 109.9(11) . . ?
H1A N1 H1B 107.9 . . ?
C5 N1 H1A 109.2 . . ?
C5 N1 H1B 109.2 . . ?
C5 N1 C2 112.3(11) . . ?
C2 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
H25A C25 H25B 108.0 . . ?
N5 C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 N5 111.3(11) . . ?
C24 O5 C23 110.6(10) . . ?
O5 C23 H23A 109.0 . . ?
O5 C23 H23B 109.0 . . ?
O5 C23 C22 112.7(10) . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H2A N2 H2B 107.9 . . ?
C7 N2 H2A 109.1 . . ?
C7 N2 H2B 109.1 . . ?
C7 N2 C10 112.4(11) . . ?
C10 N2 H2A 109.1 . . ?
C10 N2 H2B 109.1 . . ?
O6 C29 H29A 109.1 . . ?
O6 C29 H29B 109.1 . . ?
O6 C29 C30 112.6(11) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C25 N5 H5C 109.5 . . ?
C25 N5 H5D 109.5 . . ?
H5C N5 H5D 108.1 . . ?
C22 N5 C25 110.6(10) . . ?
C22 N5 H5C 109.5 . . ?
C22 N5 H5D 109.5 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
O2 C9 H9A 108.2 . . ?
O2 C9 H9B 108.2 . . ?
O2 C9 C10 116.6(13) . . ?
C23 C22 C21 111.7(10) . . ?
C23 C22 N5 108.4(10) . . ?
C23 C22 H22 109.1 . . ?
C21 C22 H22 109.1 . . ?
N5 C22 C21 109.5(10) . . ?
N5 C22 H22 109.1 . . ?
C4 O1 C3 113.3(11) . . ?
N2 C7 H7 109.3 . . ?
N2 C7 C8 110.8(14) . . ?
C6 C7 N2 105.6(15) . . ?
C6 C7 H7 109.3 . . ?
C6 C7 C8 112.4(14) . . ?
C8 C7 H7 109.3 . . ?
O1 C4 H4A 109.9 . . ?
O1 C4 H4B 109.9 . . ?
O1 C4 C5 108.9(11) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C7 C6 H6C 109.5 . . ?
C7 C6 H6D 109.5 . . ?
C7 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O2 C8 C7 113.8(13) . . ?
O2 C8 H8A 108.8 . . ?
O2 C8 H8B 108.8 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N1 C5 C4 111.5(13) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N2 C10 H10A 110.7 . . ?
N2 C10 H10B 110.7 . . ?
C9 C10 N2 105.2(10) . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C26 C27 H27 108.2 . . ?
C28 C27 C26 113.3(12) . . ?
C28 C27 H27 108.2 . . ?
N6 C27 C26 109.8(10) . . ?
N6 C27 H27 108.2 . . ?
N6 C27 C28 109.0(11) . . ?
C9 O2 C8 113.7(12) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
O5 C24 C25 112.3(12) . . ?
O5 C24 H24A 109.1 . . ?
O5 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
O6 C28 C27 116.1(11) . . ?
O6 C28 H28A 108.3 . . ?
O6 C28 H28B 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C27 N6 H6A 109.6 . . ?
C27 N6 H6B 109.6 . . ?
C27 N6 C30 110.4(10) . . ?
H6A N6 H6B 108.1 . . ?
C30 N6 H6A 109.6 . . ?
C30 N6 H6B 109.6 . . ?
C29 C30 N6 110.0(10) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
N6 C30 H30A 109.7 . . ?
N6 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O1 C3 H3A 109.7 . . ?
O1 C3 H3B 109.7 . . ?
O1 C3 C2 109.6(12) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
N1 C2 C3 109.3(12) . . ?
N1 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C1 C2 N1 112.5(12) . . ?
C1 C2 C3 110.9(15) . . ?
C1 C2 H2 108.0 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C18 O4 C19 110.9(13) . . ?
C18 C17 H17 108.4 . . ?
C18 C17 C16 109.9(16) . . ?
C16 C17 H17 108.4 . . ?
N4 C17 H17 108.4 . . ?
N4 C17 C18 110.6(15) . . ?
N4 C17 C16 111.0(18) . . ?
O4 C19 H19A 109.8 . . ?
O4 C19 H19B 109.8 . . ?
O4 C19 C20 109.2(16) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
O4 C18 C17 112.0(15) . . ?
O4 C18 H18A 109.2 . . ?
O4 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N4 H4C 109.2 . . ?
C17 N4 H4D 109.2 . . ?
H4C N4 H4D 107.9 . . ?
C20 N4 C17 112.0(15) . . ?
C20 N4 H4C 109.2 . . ?
C20 N4 H4D 109.2 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
N4 C20 C19 108.0(16) . . ?
N4 C20 H20A 110.1 . . ?
N4 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C17A C16A H16D 109.5 . . ?
C17A C16A H16E 109.5 . . ?
C17A C16A H16F 109.5 . . ?
C18A O4A C19A 113.5(16) . . ?
O4A C19A H19C 109.4 . . ?
O4A C19A H19D 109.4 . . ?
O4A C19A C20A 111.3(17) . . ?
H19C C19A H19D 108.0 . . ?
C20A C19A H19C 109.4 . . ?
C20A C19A H19D 109.4 . . ?
O4A C18A H18C 109.2 . . ?
O4A C18A H18D 109.2 . . ?
O4A C18A C17A 112.0(16) . . ?
H18C C18A H18D 107.9 . . ?
C17A C18A H18C 109.2 . . ?
C17A C18A H18D 109.2 . . ?
C19A C20A H20C 110.1 . . ?
C19A C20A H20D 110.1 . . ?
H20C C20A H20D 108.4 . . ?
N4A C20A C19A 108.2(16) . . ?
N4A C20A H20C 110.1 . . ?
N4A C20A H20D 110.1 . . ?
C16A C17A H17A 109.1 . . ?
C18A C17A C16A 109.0(17) . . ?
C18A C17A H17A 109.1 . . ?
N4A C17A C16A 109.7(17) . . ?
N4A C17A C18A 110.7(16) . . ?
N4A C17A H17A 109.1 . . ?
C20A N4A C17A 113.5(16) . . ?
C20A N4A H4AA 108.9 . . ?
C20A N4A H4AB 108.9 . . ?
C17A N4A H4AA 108.9 . . ?
C17A N4A H4AB 108.9 . . ?
H4AA N4A H4AB 107.7 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H3C N3 H3D 107.5 . . ?
C12 N3 H3C 108.5 . . ?
C12 N3 H3D 108.5 . . ?
C12 N3 C15 115.1(13) . . ?
C15 N3 H3C 108.5 . . ?
C15 N3 H3D 108.5 . . ?
C11 C12 H12 108.0 . . ?
C11 C12 C13 108.1(14) . . ?
N3 C12 C11 110.5(14) . . ?
N3 C12 H12 108.0 . . ?
N3 C12 C13 113.9(14) . . ?
C13 C12 H12 108.0 . . ?
N3 C15 H15A 111.2 . . ?
N3 C15 H15B 111.2 . . ?
N3 C15 C14 103.0(14) . . ?
H15A C15 H15B 109.1 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O3 C13 C12 113.1(14) . . ?
O3 C13 H13A 109.0 . . ?
O3 C13 H13B 109.0 . . ?
C15 C14 H14A 106.5 . . ?
C15 C14 H14B 106.5 . . ?
H14A C14 H14B 106.5 . . ?
O3 C14 C15 123.4(15) . . ?
O3 C14 H14A 106.5 . . ?
O3 C14 H14B 106.5 . . ?
C13 O3 C14 114.7(16) . . ?
Cl9 Eu Cl7 86.7(2) . . ?
Cl9 Eu Cl13 83.9(4) . . ?
Cl9 Eu Cl15 88.1(4) . . ?
Cl8 Eu Cl7 90.7(3) . . ?
Cl8 Eu Cl9 96.2(3) . . ?
Cl8 Eu Cl13 92.5(3) . . ?
Cl8 Eu Cl14 91.5(4) . . ?
Cl8 Eu Cl15 175.6(5) . . ?
Cl13 Eu Cl7 170.4(5) . . ?
Cl13 Eu Cl15 89.0(5) . . ?
Cl14 Eu Cl7 95.0(3) . . ?
Cl14 Eu Cl9 172.1(4) . . ?
Cl14 Eu Cl13 94.0(4) . . ?
Cl14 Eu Cl15 84.2(5) . . ?
Cl15 Eu Cl7 88.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C29 C30 N6 58.6(16) . . . . ?
C25 N5 C22 C23 51.5(15) . . . . ?
C25 N5 C22 C21 173.5(13) . . . . ?
O5 C23 C22 C21 -177.1(11) . . . . ?
O5 C23 C22 N5 -56.4(15) . . . . ?
C23 O5 C24 C25 -59.4(16) . . . . ?
N2 C7 C8 O2 -55(2) . . . . ?
C29 O6 C28 C27 54.0(17) . . . . ?
N5 C25 C24 O5 56.0(18) . . . . ?
O1 C4 C5 N1 59.4(16) . . . . ?
O1 C3 C2 N1 -51.0(17) . . . . ?
O1 C3 C2 C1 -175.6(13) . . . . ?
C7 N2 C10 C9 -50.2(16) . . . . ?
C7 C8 O2 C9 54(2) . . . . ?
C4 O1 C3 C2 59.4(16) . . . . ?
C6 C7 C8 O2 -172.5(16) . . . . ?
C26 C27 C28 O6 -175.4(13) . . . . ?
C26 C27 N6 C30 176.8(12) . . . . ?
C5 N1 C2 C3 51.2(17) . . . . ?
C5 N1 C2 C1 174.8(13) . . . . ?
C10 N2 C7 C6 174.6(13) . . . . ?
C10 N2 C7 C8 52.7(17) . . . . ?
C10 C9 O2 C8 -55.9(17) . . . . ?
C27 N6 C30 C29 -56.6(16) . . . . ?
O2 C9 C10 N2 50.7(15) . . . . ?
C24 C25 N5 C22 -52.0(19) . . . . ?
C24 O5 C23 C22 60.8(15) . . . . ?
C28 O6 C29 C30 -56.1(15) . . . . ?
C28 C27 N6 C30 52.1(15) . . . . ?
N6 C27 C28 O6 -52.9(18) . . . . ?
C3 O1 C4 C5 -62.1(15) . . . . ?
C2 N1 C5 C4 -55.3(17) . . . . ?
O4 C19 C20 N4 61(2) . . . . ?
C17 N4 C20 C19 -56(2) . . . . ?
C19 O4 C18 C17 59(2) . . . . ?
C18 O4 C19 C20 -63(2) . . . . ?
C18 C17 N4 C20 52(2) . . . . ?
C16 C17 C18 O4 -175.7(16) . . . . ?
C16 C17 N4 C20 174.6(18) . . . . ?
N4 C17 C18 O4 -53(2) . . . . ?
C16A C17A N4A C20A 173.3(18) . . . . ?
O4A C19A C20A N4A 55(3) . . . . ?
O4A C18A C17A C16A -172.5(19) . . . . ?
O4A C18A C17A N4A -52(2) . . . . ?
C19A O4A C18A C17A 55(3) . . . . ?
C19A C20A N4A C17A -54(3) . . . . ?
C18A O4A C19A C20A -58(3) . . . . ?
C18A C17A N4A C20A 53(2) . . . . ?
C11 C12 C13 O3 -172.0(16) . . . . ?
N3 C12 C13 O3 -49(2) . . . . ?
N3 C15 C14 O3 45(2) . . . . ?
C12 N3 C15 C14 -46.9(17) . . . . ?
C12 C13 O3 C14 43(2) . . . . ?
C15 N3 C12 C11 175.9(14) . . . . ?
C15 N3 C12 C13 53.9(18) . . . . ?
C15 C14 O3 C13 -45(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_seu_0m
_database_code_depnum_ccdc_archive 'CCDC 2364012'
loop_
_audit_author_name
_audit_author_address
'Yan Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl6 Eu), 6(C5 H12 N O)'
_chemical_formula_sum            'C30 H72 Cl12 Eu2 N6 O6'
_chemical_formula_weight         1342.25
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.3233(6)
_cell_length_b                   11.9727(6)
_cell_length_c                   16.8005(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.753(2)
_cell_angle_gamma                90
_cell_volume                     2655.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0826 after correction.
The Ratio of minimum to maximum transmission is 0.7673.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.835
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_type              'Incoatec Metaljet'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9480
_reflns_number_total             12198
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Flack x determined using 3725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_coef       0.00052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         12198
_refine_ls_number_restraints     415
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+14.9363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C25 \\sim N5A-C25A
 with sigma of 0.02
 N5-C22 \\sim N5A-C22A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 O5-C23 \\sim O5A-C23A
 with sigma of 0.02
 O5-C24 \\sim O5A-C24A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 N5-C21 \\sim N5A-C21A
 with sigma of 0.04
 N5-C23 \\sim N5A-C23A
 with sigma of 0.04
 N5-C24 \\sim N5A-C24A
 with sigma of 0.04
 C25-O5 \\sim C25A-O5A
 with sigma of 0.04
 C25-C22 \\sim C25A-C22A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 O5-C22 \\sim O5A-C22A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
3. Rigid bond restraints
 N2, O2, C9, C8, C10, C7, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C25 \\sim N5 \\sim C22 \\sim C24 \\sim C23 \\sim C21 \\sim O5 \\sim C25A \\sim
C21A \\sim C22A \\sim N5A \\sim C23A \\sim O5A \\sim C24A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim O2 \\sim C9 \\sim C8 \\sim C10 \\sim C7 \\sim C6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C21) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C23A)
\\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C24A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl5) = Uanis(Cl5A)
Uanis(Eu1) = Uanis(Eu1A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Cl8) = Uanis(Cl8A)
Uanis(Cl7) = Uanis(Cl7A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Cl11) = Uanis(Cl9)
Uanis(Cl6) = Uanis(Cl6A)
Uanis(Cl4) = Uanis(Cl4A)
Uanis(Cl9A) = Uanis(Cl12)
Uanis(Cl13) = Uanis(Cl15)
Uanis(Cl10) = Uanis(Cl14)
Uanis(N5) = Uanis(N5A)
Uanis(C21A) = Uanis(C21)
5. Others
 Sof(Cl5A)=Sof(Cl2A)=Sof(Cl1A)=Sof(Cl6A)=Sof(Cl4A)=Sof(Eu1A)=1-FVAR(1)
 Sof(Eu1)=Sof(Cl6)=Sof(Cl1)=Sof(Cl4)=Sof(Cl2)=Sof(Cl5)=FVAR(1)
 Sof(Cl11)=Sof(Cl12)=Sof(Cl14)=Sof(Cl15)=Sof(Cl8A)=Sof(Cl7A)=1-FVAR(2)
 Sof(Cl13)=Sof(Cl8)=Sof(Cl7)=Sof(Cl9A)=Sof(Cl10)=Sof(Cl9)=FVAR(2)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(N5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(O5A)=1-FVAR(3)
 Sof(N5)=Sof(H5A)=Sof(H5B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(O5)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C27(H27), C17(H17), C12(H12), C2(H2), C22(H22), C7(H7), C22A(H22A)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4A,H4B), C13(H13A,H13B), N5(H5A,H5B), C25(H25A,H25B),
 C20(H20A,H20B), N3(H3C,H3D), C18(H18A,H18B), C28(H28A,H28B), C10(H10A,H10B),
 N2(H2A,H2B), C31(H31A,H31B), C3(H3A,H3B), C9(H9A,H9B), C19(H19A,H19B),
 C14(H14A,H14B), C4(H4C,H4D), C30(H30A,H30B), C8(H8A,H8B), C23(H23A,H23B),
 N6(H6A,H6B), C15(H15A,H15B), C24(H24A,H24B), C29(H29A,H29B), N5A(H5AA,H5AB),
 C25A(H25C,H25D), C24A(H24C,H24D), C23A(H23C,H23D)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C6(H6C,H6D,H6E), C1(H1C,H1D,H1E),
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Eu2 Eu 0.45937(5) 0.71913(4) 0.27580(4) 0.02451(17) Uani 1 1 d . . . . .
Eu1 Eu -0.03805(18) 0.3202(2) 0.27641(17) 0.0240(3) Uani 0.830(7) 1 d . . P A 1
Cl3 Cl 0.0220(3) 0.5323(3) 0.2694(2) 0.0299(8) Uani 1 1 d . . . . .
Cl13 Cl 0.403(2) 0.9368(19) 0.265(2) 0.034(3) Uani 0.602(4) 1 d . . P B 1
Cl6 Cl -0.2354(4) 0.3775(4) 0.2716(4) 0.0335(11) Uani 0.830(7) 1 d . . P A 1
Cl1 Cl 0.1555(3) 0.2660(4) 0.2826(3) 0.0396(12) Uani 0.830(7) 1 d . . P A 1
Cl8 Cl 0.4858(12) 0.7300(8) 0.1197(10) 0.0316(19) Uani 0.602(4) 1 d . . P B 1
Cl7 Cl 0.5195(12) 0.5046(13) 0.2665(6) 0.0224(18) Uani 0.602(4) 1 d . . P B 1
Cl4 Cl -0.0164(7) 0.3352(9) 0.4358(6) 0.0388(16) Uani 0.830(7) 1 d . . P A 1
Cl9A Cl 0.6472(4) 0.7779(4) 0.3304(4) 0.0378(11) Uani 0.602(4) 1 d . . P B 1
Cl11 Cl 0.2779(8) 0.6304(10) 0.2841(7) 0.0366(14) Uani 0.398(4) 1 d . . P B 2
Cl2 Cl -0.0545(4) 0.3280(8) 0.1142(3) 0.0665(19) Uani 0.830(7) 1 d . . P A 1
Cl5 Cl -0.0850(5) 0.1056(4) 0.2896(5) 0.074(2) Uani 0.830(7) 1 d . . P A 1
O4 O 0.7462(8) 0.5345(10) 0.5847(6) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.1627(11) 0.4678(12) 0.1258(9) 0.059(4) Uani 1 1 d . U . . .
H1A H 0.191295 0.515606 0.164434 0.070 Uiso 1 1 calc R U . . .
H1B H 0.107100 0.436711 0.142968 0.070 Uiso 1 1 calc R U . . .
O3 O 0.0250(8) 0.8704(9) 0.1254(5) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.7186(11) 0.5367(13) 0.4157(7) 0.054(4) Uani 1 1 d . . . . .
H4A H 0.729363 0.500668 0.369919 0.065 Uiso 1 1 calc R U . . .
H4B H 0.681838 0.599376 0.401419 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0060(12) 0.8493(16) 0.2021(9) 0.059(5) Uani 1 1 d . . . . .
H13A H -0.015525 0.770397 0.204877 0.071 Uiso 1 1 calc R U . . .
H13B H -0.051673 0.896454 0.212851 0.071 Uiso 1 1 calc R U . . .
N5 N 0.2136(16) 0.5417(18) 0.4111(12) 0.027(3) Uani 0.489(10) 1 d D U P C 1
H5A H 0.262260 0.591088 0.401059 0.032 Uiso 0.489(10) 1 calc R U P C 1
H5B H 0.175403 0.525507 0.363400 0.032 Uiso 0.489(10) 1 calc R U P C 1
O6 O 0.5093(9) 1.2163(13) 0.1385(10) 0.091(5) Uani 1 1 d . . . . .
C27 C 0.6430(13) 1.0901(12) 0.1946(12) 0.069(5) Uani 1 1 d . . . . .
H27 H 0.698434 1.146981 0.200728 0.083 Uiso 1 1 calc R U . . .
O2 O 0.7777(8) 0.6482(10) 0.0075(6) 0.069(3) Uani 1 1 d . U . . .
C25 C 0.1485(18) 0.595(2) 0.4641(14) 0.028(4) Uani 0.489(10) 1 d D U P C 1
H25A H 0.088932 0.547626 0.468885 0.034 Uiso 0.489(10) 1 calc R U P C 1
H25B H 0.124100 0.668269 0.441440 0.034 Uiso 0.489(10) 1 calc R U P C 1
C21 C 0.340(2) 0.395(2) 0.3930(14) 0.032(4) Uani 0.489(10) 1 d D U P C 1
H21A H 0.394947 0.449527 0.393338 0.048 Uiso 0.489(10) 1 calc R U P C 1
H21B H 0.306894 0.384395 0.337746 0.048 Uiso 0.489(10) 1 calc R U P C 1
H21C H 0.367647 0.323729 0.414428 0.048 Uiso 0.489(10) 1 calc R U P C 1
C20 C 0.6594(15) 0.4619(16) 0.4645(10) 0.065(6) Uani 1 1 d . . . . .
H20A H 0.590919 0.449099 0.435021 0.078 Uiso 1 1 calc R U . . .
H20B H 0.693869 0.388670 0.472537 0.078 Uiso 1 1 calc R U . . .
N3 N 0.1286(9) 0.9857(10) 0.2593(6) 0.036(3) Uani 1 1 d . . . . .
H3C H 0.080629 1.034698 0.271322 0.044 Uiso 1 1 calc R U . . .
H3D H 0.185737 0.996921 0.294597 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8167(8) 0.5685(10) 0.4613(7) 0.030(3) Uani 1 1 d . . . . .
H17 H 0.860822 0.500884 0.470297 0.036 Uiso 1 1 calc R U . . .
O1 O 0.2939(8) 0.4845(9) 0.0113(7) 0.060(3) Uani 1 1 d . . . . .
C18 C 0.7971(11) 0.6139(13) 0.5401(8) 0.048(4) Uani 1 1 d . . . . .
H18A H 0.862334 0.634987 0.572017 0.058 Uiso 1 1 calc R U . . .
H18B H 0.755198 0.682121 0.531151 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0643(13) 0.8531(12) 0.3513(8) 0.070(5) Uani 1 1 d . . . . .
H11A H 0.004311 0.897973 0.357491 0.105 Uiso 1 1 calc R U . . .
H11B H 0.121064 0.877140 0.390875 0.105 Uiso 1 1 calc R U . . .
H11C H 0.049782 0.774116 0.359887 0.105 Uiso 1 1 calc R U . . .
O5 O 0.2542(15) 0.5084(17) 0.5799(11) 0.031(3) Uani 0.489(10) 1 d D U P C 1
C28 C 0.5627(17) 1.1269(16) 0.1232(12) 0.094(8) Uani 1 1 d . . . . .
H28A H 0.597683 1.142855 0.076074 0.113 Uiso 1 1 calc R U . . .
H28B H 0.515463 1.064000 0.108718 0.113 Uiso 1 1 calc R U . . .
C10 C 0.7767(11) 0.6496(14) 0.1544(9) 0.057(3) Uani 1 1 d . U . . .
H10A H 0.768062 0.701280 0.199002 0.068 Uiso 1 1 calc R U . . .
H10B H 0.839468 0.605859 0.169258 0.068 Uiso 1 1 calc R U . . .
N2 N 0.6793(11) 0.5669(13) 0.1364(9) 0.055(3) Uani 1 1 d . U . . .
H2A H 0.677581 0.520643 0.179141 0.066 Uiso 1 1 calc R U . . .
H2B H 0.621624 0.608489 0.130544 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2341(10) 0.3814(13) 0.1132(10) 0.061(4) Uani 1 1 d . . . . .
H31A H 0.201926 0.327349 0.073019 0.073 Uiso 1 1 calc R U . . .
H31B H 0.254504 0.340778 0.164128 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2234(12) 0.5773(14) 0.0167(11) 0.071(5) Uani 1 1 d . . . . .
H3A H 0.203835 0.611033 -0.036955 0.085 Uiso 1 1 calc R U . . .
H3B H 0.255786 0.635712 0.053270 0.085 Uiso 1 1 calc R U . . .
C12 C 0.0918(12) 0.8688(11) 0.2674(8) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.147932 0.816072 0.259804 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7816(11) 0.7127(13) 0.0790(8) 0.059(3) Uani 1 1 d . U . . .
H9A H 0.724799 0.766600 0.072027 0.070 Uiso 1 1 calc R U . . .
H9B H 0.845277 0.756388 0.085472 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6510(10) 0.5121(12) 0.5421(8) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.611879 0.582438 0.533970 0.059 Uiso 1 1 calc R U . . .
H19B H 0.613617 0.460775 0.573788 0.059 Uiso 1 1 calc R U . . .
C14 C 0.0615(11) 0.9820(12) 0.1192(8) 0.048(3) Uani 1 1 d . . . . .
H14A H 0.006974 1.035004 0.127885 0.058 Uiso 1 1 calc R U . . .
H14B H 0.077962 0.994001 0.064093 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1313(11) 0.5314(14) 0.0485(9) 0.052(4) Uani 1 1 d . . . . .
H2 H 0.096208 0.478592 0.007866 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2633(18) 0.4378(18) 0.4445(14) 0.026(3) Uani 0.489(10) 1 d D U P C 1
H22 H 0.210295 0.379196 0.446975 0.032 Uiso 0.489(10) 1 calc R U P C 1
C6 C 0.5910(14) 0.4428(16) 0.0519(11) 0.069(5) Uani 1 1 d . U . . .
H6C H 0.584405 0.395988 0.098711 0.104 Uiso 1 1 calc R U . . .
H6D H 0.589306 0.395643 0.004058 0.104 Uiso 1 1 calc R U . . .
H6E H 0.534957 0.496406 0.043997 0.104 Uiso 1 1 calc R U . . .
C4 C 0.3245(10) 0.4304(13) 0.0846(9) 0.054(4) Uani 1 1 d . . . . .
H4C H 0.357045 0.484548 0.124573 0.065 Uiso 1 1 calc R U . . .
H4D H 0.374094 0.371007 0.077337 0.065 Uiso 1 1 calc R U . . .
C1 C 0.0591(13) 0.6235(14) 0.0619(11) 0.066(5) Uani 1 1 d . . . . .
H1C H -0.000279 0.591925 0.082287 0.100 Uiso 1 1 calc R U . . .
H1D H 0.037729 0.662122 0.010995 0.100 Uiso 1 1 calc R U . . .
H1E H 0.092794 0.676656 0.101112 0.100 Uiso 1 1 calc R U . . .
C30 C 0.5466(14) 1.1868(16) 0.2914(14) 0.086(6) Uani 1 1 d . U . . .
H30A H 0.594577 1.248555 0.307466 0.103 Uiso 1 1 calc R U . . .
H30B H 0.507051 1.170930 0.335926 0.103 Uiso 1 1 calc R U . . .
C8 C 0.6942(14) 0.5741(15) -0.0071(10) 0.077(4) Uani 1 1 d . U . . .
H8A H 0.703075 0.526184 -0.053682 0.092 Uiso 1 1 calc R U . . .
H8B H 0.631471 0.618091 -0.021241 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3180(19) 0.457(2) 0.5287(13) 0.027(4) Uani 0.489(10) 1 d D U P C 1
H23A H 0.342946 0.385144 0.552174 0.032 Uiso 0.489(10) 1 calc R U P C 1
H23B H 0.377537 0.505996 0.525524 0.032 Uiso 0.489(10) 1 calc R U P C 1
N6 N 0.6007(12) 1.0854(13) 0.2688(10) 0.074(5) Uani 1 1 d . . . . .
H6A H 0.651831 1.070456 0.309018 0.089 Uiso 1 1 calc R U . . .
H6B H 0.556810 1.026915 0.266064 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8679(13) 0.6546(16) 0.4142(9) 0.057(5) Uani 1 1 d . . . . .
H16A H 0.886166 0.620259 0.365232 0.086 Uiso 1 1 calc R U . . .
H16B H 0.929175 0.682166 0.447196 0.086 Uiso 1 1 calc R U . . .
H16C H 0.821391 0.717038 0.399849 0.086 Uiso 1 1 calc R U . . .
C15 C 0.1505(11) 1.0063(15) 0.1763(7) 0.050(4) Uani 1 1 d . . . . .
H15A H 0.170560 1.085258 0.170754 0.060 Uiso 1 1 calc R U . . .
H15B H 0.207462 0.958379 0.164987 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6822(14) 0.5002(16) 0.0644(11) 0.069(4) Uani 1 1 d . U . . .
H7 H 0.739680 0.445841 0.073386 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2100(17) 0.6123(19) 0.5468(12) 0.029(3) Uani 0.489(10) 1 d D U P C 1
H24A H 0.264813 0.666899 0.542374 0.034 Uiso 0.489(10) 1 calc R U P C 1
H24B H 0.165552 0.643624 0.583933 0.034 Uiso 0.489(10) 1 calc R U P C 1
C29 C 0.4750(15) 1.2158(18) 0.2116(12) 0.080(6) Uani 1 1 d . U . . .
H29A H 0.417603 1.162705 0.207593 0.096 Uiso 1 1 calc R U . . .
H29B H 0.446579 1.290922 0.219099 0.096 Uiso 1 1 calc R U . . .
C26 C 0.6867(18) 0.9830(15) 0.1743(12) 0.092(7) Uani 1 1 d . . . . .
H26A H 0.632219 0.928921 0.159260 0.138 Uiso 1 1 calc R U . . .
H26B H 0.731906 0.955002 0.220839 0.138 Uiso 1 1 calc R U . . .
H26C H 0.725215 0.993570 0.129071 0.138 Uiso 1 1 calc R U . . .
Cl5A Cl -0.151(2) 0.1301(18) 0.248(2) 0.074(2) Uani 0.170(7) 1 d . . P A 2
Cl2A Cl -0.076(2) 0.276(3) 0.1200(16) 0.0665(19) Uani 0.170(7) 1 d . . P A 2
Cl10 Cl 0.4241(5) 0.7025(5) 0.4268(3) 0.0405(12) Uani 0.602(4) 1 d . . P B 1
Cl9 Cl 0.2639(5) 0.6555(6) 0.2413(4) 0.0366(14) Uani 0.602(4) 1 d . . P B 1
Cl12 Cl 0.6496(7) 0.8039(8) 0.2805(6) 0.0378(11) Uani 0.398(4) 1 d . . P B 2
Cl14 Cl 0.4915(8) 0.7374(8) 0.4406(5) 0.0405(12) Uani 0.398(4) 1 d . . P B 2
Cl15 Cl 0.384(3) 0.919(3) 0.265(4) 0.034(3) Uani 0.398(4) 1 d . . P B 2
Cl1A Cl 0.1266(16) 0.224(2) 0.2634(16) 0.0396(12) Uani 0.170(7) 1 d . . P A 2
C21A C 0.364(2) 0.366(2) 0.4272(16) 0.032(4) Uani 0.511(10) 1 d D U P C 2
H21D H 0.322960 0.309568 0.395249 0.048 Uiso 0.511(10) 1 calc R U P C 2
H21E H 0.419203 0.329749 0.461647 0.048 Uiso 0.511(10) 1 calc R U P C 2
H21F H 0.391185 0.418897 0.391176 0.048 Uiso 0.511(10) 1 calc R U P C 2
N5A N 0.2132(15) 0.4892(19) 0.4280(13) 0.027(3) Uani 0.511(10) 1 d D U P C 2
H5AA H 0.240013 0.530739 0.390661 0.032 Uiso 0.511(10) 1 calc R U P C 2
H5AB H 0.170155 0.438459 0.401533 0.032 Uiso 0.511(10) 1 calc R U P C 2
C25A C 0.1559(18) 0.563(2) 0.4764(15) 0.027(4) Uani 0.511(10) 1 d D U P C 2
H25C H 0.121283 0.518170 0.513858 0.033 Uiso 0.511(10) 1 calc R U P C 2
H25D H 0.103862 0.605160 0.440614 0.033 Uiso 0.511(10) 1 calc R U P C 2
C22A C 0.2968(17) 0.4289(17) 0.4793(15) 0.025(3) Uani 0.511(10) 1 d D U P C 2
H22A H 0.267101 0.374931 0.515054 0.030 Uiso 0.511(10) 1 calc R U P C 2
C24A C 0.2295(15) 0.6448(16) 0.5236(13) 0.028(3) Uani 0.511(10) 1 d D U P C 2
H24C H 0.262954 0.691104 0.486027 0.034 Uiso 0.511(10) 1 calc R U P C 2
H24D H 0.192099 0.695170 0.555981 0.034 Uiso 0.511(10) 1 calc R U P C 2
C23A C 0.3626(14) 0.5127(17) 0.5301(11) 0.025(3) Uani 0.511(10) 1 d D U P C 2
H23C H 0.413871 0.472145 0.567393 0.030 Uiso 0.511(10) 1 calc R U P C 2
H23D H 0.398874 0.559625 0.494696 0.030 Uiso 0.511(10) 1 calc R U P C 2
O5A O 0.3043(10) 0.5832(12) 0.5755(8) 0.029(3) Uani 0.511(10) 1 d D U P C 2
Cl8A Cl 0.468(2) 0.7011(15) 0.1206(17) 0.0316(19) Uani 0.398(4) 1 d . . P B 2
Cl7A Cl 0.530(2) 0.515(2) 0.2874(11) 0.0224(18) Uani 0.398(4) 1 d . . P B 2
Cl6A Cl -0.235(2) 0.418(2) 0.266(2) 0.0335(11) Uani 0.170(7) 1 d . . P A 2
Cl4A Cl 0.007(4) 0.331(6) 0.430(4) 0.0388(16) Uani 0.170(7) 1 d . . P A 2
Eu1A Eu -0.0558(9) 0.3249(14) 0.2668(9) 0.0240(3) Uani 0.170(7) 1 d . . P A 2


_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
Eu2 Cl13 2.71(3) . ?
Eu2 Cl8 2.696(16) . ?
Eu2 Cl7 2.702(16) . ?
Eu2 Cl9A 2.642(5) . ?
Eu2 Cl11 2.662(10) . ?
Eu2 Cl10 2.650(5) . ?
Eu2 Cl9 2.701(6) . ?
Eu2 Cl12 2.721(9) . ?
Eu2 Cl14 2.752(9) . ?
Eu2 Cl15 2.59(5) . ?
Eu2 Cl8A 2.63(3) . ?
Eu2 Cl7A 2.62(3) . ?
Eu1 Cl3 2.670(5) . ?
Eu1 Cl6 2.708(6) . ?
Eu1 Cl1 2.647(5) . ?
Eu1 Cl4 2.661(11) . ?
Eu1 Cl2 2.705(6) . ?
Eu1 Cl5 2.661(6) . ?
Cl3 Eu1A 2.689(17) . ?
O4 C18 1.435(15) . ?
O4 C19 1.396(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C31 1.440(19) . ?
N1 C2 1.51(2) . ?
O3 C13 1.369(17) . ?
O3 C14 1.430(16) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C20 1.506(19) . ?
N4 C17 1.473(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.49(2) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C25 1.47(2) . ?
N5 C22 1.48(2) . ?
O6 C28 1.33(2) . ?
O6 C29 1.37(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.56(2) . ?
C27 N6 1.44(2) . ?
C27 C26 1.47(2) . ?
O2 C9 1.423(17) . ?
O2 C8 1.418(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.53(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.51(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.45(2) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 C12 1.495(17) . ?
N3 C15 1.484(16) . ?
C17 H17 1.0000 . ?
C17 C18 1.486(17) . ?
C17 C16 1.517(19) . ?
O1 C3 1.466(18) . ?
O1 C4 1.403(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.516(18) . ?
O5 C23 1.43(2) . ?
O5 C24 1.45(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N2 1.63(2) . ?
C10 C9 1.484(18) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C7 1.45(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C4 1.476(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.507(19) . ?
C12 H12 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.451(18) . ?
C2 H2 1.0000 . ?
C2 C1 1.500(19) . ?
C22 H22 1.0000 . ?
C22 C23 1.52(3) . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C6 C7 1.39(2) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 N6 1.49(2) . ?
C30 C29 1.58(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.52(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C7 H7 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl5A Eu1A 2.65(3) . ?
Cl2A Eu1A 2.51(3) . ?
Cl1A Eu1A 2.72(2) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21A C22A 1.53(2) . ?
N5A H5AA 0.9100 . ?
N5A H5AB 0.9100 . ?
N5A C25A 1.48(2) . ?
N5A C22A 1.50(3) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C24A 1.53(2) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.52(3) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A O5A 1.44(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A O5A 1.434(19) . ?
Cl6A Eu1A 2.63(3) . ?
Cl4A Eu1A 2.75(7) . ?

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
Cl8 Eu2 Cl13 87.9(8) . . ?
Cl8 Eu2 Cl7 84.9(4) . . ?
Cl8 Eu2 Cl9 93.1(3) . . ?
Cl7 Eu2 Cl13 172.8(8) . . ?
Cl9A Eu2 Cl13 90.5(6) . . ?
Cl9A Eu2 Cl8 94.8(3) . . ?
Cl9A Eu2 Cl7 89.9(3) . . ?
Cl9A Eu2 Cl10 88.27(18) . . ?
Cl9A Eu2 Cl9 172.1(2) . . ?
Cl11 Eu2 Cl12 175.1(3) . . ?
Cl11 Eu2 Cl14 89.9(3) . . ?
Cl10 Eu2 Cl13 92.9(7) . . ?
Cl10 Eu2 Cl8 176.9(3) . . ?
Cl10 Eu2 Cl7 94.4(3) . . ?
Cl10 Eu2 Cl9 83.89(19) . . ?
Cl9 Eu2 Cl13 90.3(5) . . ?
Cl9 Eu2 Cl7 90.2(4) . . ?
Cl12 Eu2 Cl14 85.6(3) . . ?
Cl15 Eu2 Cl11 91.4(8) . . ?
Cl15 Eu2 Cl12 90.5(8) . . ?
Cl15 Eu2 Cl14 90.3(13) . . ?
Cl15 Eu2 Cl8A 94.2(14) . . ?
Cl15 Eu2 Cl7A 178.3(10) . . ?
Cl8A Eu2 Cl11 100.4(5) . . ?
Cl8A Eu2 Cl12 84.0(5) . . ?
Cl8A Eu2 Cl14 168.7(6) . . ?
Cl7A Eu2 Cl11 86.8(6) . . ?
Cl7A Eu2 Cl12 91.2(6) . . ?
Cl7A Eu2 Cl14 89.6(4) . . ?
Cl7A Eu2 Cl8A 86.2(6) . . ?
Cl3 Eu1 Cl6 93.04(15) . . ?
Cl3 Eu1 Cl2 84.6(2) . . ?
Cl1 Eu1 Cl3 86.49(14) . . ?
Cl1 Eu1 Cl6 179.3(2) . . ?
Cl1 Eu1 Cl4 90.2(2) . . ?
Cl1 Eu1 Cl2 89.7(2) . . ?
Cl1 Eu1 Cl5 89.94(17) . . ?
Cl4 Eu1 Cl3 89.3(3) . . ?
Cl4 Eu1 Cl6 89.2(2) . . ?
Cl4 Eu1 Cl2 173.9(3) . . ?
Cl4 Eu1 Cl5 88.6(3) . . ?
Cl2 Eu1 Cl6 90.8(2) . . ?
Cl5 Eu1 Cl3 175.86(18) . . ?
Cl5 Eu1 Cl6 90.51(17) . . ?
Cl5 Eu1 Cl2 97.5(3) . . ?
C19 O4 C18 108.7(11) . . ?
H1A N1 H1B 108.1 . . ?
C31 N1 H1A 109.6 . . ?
C31 N1 H1B 109.6 . . ?
C31 N1 C2 110.3(12) . . ?
C2 N1 H1A 109.6 . . ?
C2 N1 H1B 109.6 . . ?
C13 O3 C14 110.5(12) . . ?
H4A N4 H4B 108.0 . . ?
C20 N4 H4A 109.4 . . ?
C20 N4 H4B 109.4 . . ?
C17 N4 H4A 109.4 . . ?
C17 N4 H4B 109.4 . . ?
C17 N4 C20 111.3(12) . . ?
O3 C13 H13A 108.2 . . ?
O3 C13 H13B 108.2 . . ?
O3 C13 C12 116.3(12) . . ?
H13A C13 H13B 107.4 . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H5A N5 H5B 107.7 . . ?
C25 N5 H5A 108.8 . . ?
C25 N5 H5B 108.8 . . ?
C25 N5 C22 114.0(18) . . ?
C22 N5 H5A 108.8 . . ?
C22 N5 H5B 108.8 . . ?
C28 O6 C29 115.0(18) . . ?
C28 C27 H27 107.9 . . ?
N6 C27 H27 107.9 . . ?
N6 C27 C28 111.7(17) . . ?
N6 C27 C26 112.5(16) . . ?
C26 C27 H27 107.9 . . ?
C26 C27 C28 108.7(17) . . ?
C8 O2 C9 115.1(12) . . ?
N5 C25 H25A 109.9 . . ?
N5 C25 H25B 109.9 . . ?
N5 C25 C24 108.7(17) . . ?
H25A C25 H25B 108.3 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 N4 110.6(12) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H3C N3 H3D 108.1 . . ?
C12 N3 H3C 109.6 . . ?
C12 N3 H3D 109.6 . . ?
C15 N3 H3C 109.6 . . ?
C15 N3 H3D 109.6 . . ?
C15 N3 C12 110.5(11) . . ?
N4 C17 H17 109.4 . . ?
N4 C17 C18 108.0(10) . . ?
N4 C17 C16 109.5(11) . . ?
C18 C17 H17 109.4 . . ?
C18 C17 C16 111.2(11) . . ?
C16 C17 H17 109.4 . . ?
C4 O1 C3 114.0(11) . . ?
O4 C18 C17 112.0(11) . . ?
O4 C18 H18A 109.2 . . ?
O4 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C23 O5 C24 112.3(18) . . ?
O6 C28 C27 114.1(16) . . ?
O6 C28 H28A 108.7 . . ?
O6 C28 H28B 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
H10A C10 H10B 108.7 . . ?
N2 C10 H10A 110.5 . . ?
N2 C10 H10B 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
C9 C10 N2 106.1(12) . . ?
C10 N2 H2A 109.1 . . ?
C10 N2 H2B 109.1 . . ?
H2A N2 H2B 107.9 . . ?
C7 N2 C10 112.3(13) . . ?
C7 N2 H2A 109.1 . . ?
C7 N2 H2B 109.1 . . ?
N1 C31 H31A 109.6 . . ?
N1 C31 H31B 109.6 . . ?
N1 C31 C4 110.3(13) . . ?
H31A C31 H31B 108.1 . . ?
C4 C31 H31A 109.6 . . ?
C4 C31 H31B 109.6 . . ?
O1 C3 H3A 110.2 . . ?
O1 C3 H3B 110.2 . . ?
O1 C3 C2 107.7(12) . . ?
H3A C3 H3B 108.5 . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C13 C12 N3 107.9(12) . . ?
C13 C12 C11 114.1(14) . . ?
C13 C12 H12 108.6 . . ?
N3 C12 C11 108.9(10) . . ?
N3 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
O2 C9 C10 116.4(14) . . ?
O2 C9 H9A 108.2 . . ?
O2 C9 H9B 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
O4 C19 C20 111.3(12) . . ?
O4 C19 H19A 109.4 . . ?
O4 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
O3 C14 H14A 108.9 . . ?
O3 C14 H14B 108.9 . . ?
O3 C14 C15 113.2(13) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N1 C2 H2 108.5 . . ?
C3 C2 N1 110.1(13) . . ?
C3 C2 H2 108.5 . . ?
C1 C2 N1 110.5(12) . . ?
C1 C2 C3 110.8(14) . . ?
C1 C2 H2 108.5 . . ?
N5 C22 C21 111.6(19) . . ?
N5 C22 H22 108.8 . . ?
N5 C22 C23 110.8(17) . . ?
C21 C22 H22 108.8 . . ?
C21 C22 C23 108.0(19) . . ?
C23 C22 H22 108.8 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C7 C6 H6D 109.5 . . ?
C7 C6 H6E 109.5 . . ?
O1 C4 C31 108.5(12) . . ?
O1 C4 H4C 110.0 . . ?
O1 C4 H4D 110.0 . . ?
C31 C4 H4C 110.0 . . ?
C31 C4 H4D 110.0 . . ?
H4C C4 H4D 108.4 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H30A C30 H30B 109.1 . . ?
N6 C30 H30A 111.2 . . ?
N6 C30 H30B 111.2 . . ?
N6 C30 C29 102.8(17) . . ?
C29 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
O2 C8 H8A 109.0 . . ?
O2 C8 H8B 109.0 . . ?
O2 C8 C7 113.1(14) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
O5 C23 C22 112.2(18) . . ?
O5 C23 H23A 109.2 . . ?
O5 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C27 N6 C30 116.7(15) . . ?
C27 N6 H6A 108.1 . . ?
C27 N6 H6B 108.1 . . ?
C30 N6 H6A 108.1 . . ?
C30 N6 H6B 108.1 . . ?
H6A N6 H6B 107.3 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C14 C15 N3 109.9(12) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C7 C8 110.8(15) . . ?
N2 C7 H7 109.8 . . ?
C6 C7 N2 106.1(16) . . ?
C6 C7 C8 110.6(15) . . ?
C6 C7 H7 109.8 . . ?
C8 C7 H7 109.8 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
O5 C24 C25 111.9(18) . . ?
O5 C24 H24A 109.2 . . ?
O5 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O6 C29 C30 121.9(17) . . ?
O6 C29 H29A 106.9 . . ?
O6 C29 H29B 106.9 . . ?
C30 C29 H29A 106.9 . . ?
C30 C29 H29B 106.9 . . ?
H29A C29 H29B 106.7 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C22A C21A H21D 109.5 . . ?
C22A C21A H21E 109.5 . . ?
C22A C21A H21F 109.5 . . ?
H5AA N5A H5AB 107.9 . . ?
C25A N5A H5AA 109.3 . . ?
C25A N5A H5AB 109.3 . . ?
C25A N5A C22A 111.8(18) . . ?
C22A N5A H5AA 109.3 . . ?
C22A N5A H5AB 109.3 . . ?
N5A C25A H25C 109.9 . . ?
N5A C25A H25D 109.9 . . ?
N5A C25A C24A 109.0(18) . . ?
H25C C25A H25D 108.3 . . ?
C24A C25A H25C 109.9 . . ?
C24A C25A H25D 109.9 . . ?
C21A C22A H22A 109.5 . . ?
N5A C22A C21A 111(2) . . ?
N5A C22A H22A 109.5 . . ?
N5A C22A C23A 109.5(16) . . ?
C23A C22A C21A 108.1(18) . . ?
C23A C22A H22A 109.5 . . ?
C25A C24A H24C 109.8 . . ?
C25A C24A H24D 109.8 . . ?
H24C C24A H24D 108.3 . . ?
O5A C24A C25A 109.3(17) . . ?
O5A C24A H24C 109.8 . . ?
O5A C24A H24D 109.8 . . ?
C22A C23A H23C 109.2 . . ?
C22A C23A H23D 109.2 . . ?
H23C C23A H23D 107.9 . . ?
O5A C23A C22A 112.0(15) . . ?
O5A C23A H23C 109.2 . . ?
O5A C23A H23D 109.2 . . ?
C23A O5A C24A 111.2(14) . . ?
Cl3 Eu1A Cl1A 93.7(6) . . ?
Cl3 Eu1A Cl4A 83.9(15) . . ?
Cl5A Eu1A Cl3 172.3(9) . . ?
Cl5A Eu1A Cl1A 91.4(8) . . ?
Cl5A Eu1A Cl4A 102.5(17) . . ?
Cl2A Eu1A Cl3 102.8(9) . . ?
Cl2A Eu1A Cl5A 72.2(11) . . ?
Cl2A Eu1A Cl1A 81.7(11) . . ?
Cl2A Eu1A Cl6A 96.7(12) . . ?
Cl2A Eu1A Cl4A 163.8(15) . . ?
Cl1A Eu1A Cl4A 83.2(12) . . ?
Cl6A Eu1A Cl3 87.5(8) . . ?
Cl6A Eu1A Cl5A 87.2(9) . . ?
Cl6A Eu1A Cl1A 178.1(12) . . ?
Cl6A Eu1A Cl4A 98.4(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C31 C4 O1 -61.0(17) . . . . ?
O3 C13 C12 N3 54.2(19) . . . . ?
O3 C13 C12 C11 175.3(14) . . . . ?
O3 C14 C15 N3 -57.0(18) . . . . ?
N4 C20 C19 O4 -57(2) . . . . ?
N4 C17 C18 O4 58.3(16) . . . . ?
C13 O3 C14 C15 55.7(16) . . . . ?
N5 C25 C24 O5 -55(3) . . . . ?
N5 C22 C23 O5 52(3) . . . . ?
O2 C8 C7 N2 53(2) . . . . ?
O2 C8 C7 C6 170.3(17) . . . . ?
C25 N5 C22 C21 -172(2) . . . . ?
C25 N5 C22 C23 -52(3) . . . . ?
C21 C22 C23 O5 174(2) . . . . ?
C20 N4 C17 C18 -51.9(17) . . . . ?
C20 N4 C17 C16 -173.1(14) . . . . ?
C17 N4 C20 C19 53(2) . . . . ?
O1 C3 C2 N1 53.0(17) . . . . ?
O1 C3 C2 C1 175.5(13) . . . . ?
C18 O4 C19 C20 62.3(16) . . . . ?
C28 O6 C29 C30 48(3) . . . . ?
C28 C27 N6 C30 -52(2) . . . . ?
C10 N2 C7 C6 -174.1(14) . . . . ?
C10 N2 C7 C8 -54.0(19) . . . . ?
N2 C10 C9 O2 -50.5(17) . . . . ?
C31 N1 C2 C3 -55.8(17) . . . . ?
C31 N1 C2 C1 -178.4(13) . . . . ?
C3 O1 C4 C31 62.1(16) . . . . ?
C12 N3 C15 C14 55.7(18) . . . . ?
C9 O2 C8 C7 -51(2) . . . . ?
C9 C10 N2 C7 52.3(18) . . . . ?
C19 O4 C18 C17 -63.6(16) . . . . ?
C14 O3 C13 C12 -55.0(18) . . . . ?
C2 N1 C31 C4 58.8(18) . . . . ?
C22 N5 C25 C24 53(3) . . . . ?
C4 O1 C3 C2 -58.8(17) . . . . ?
C8 O2 C9 C10 53.4(18) . . . . ?
C23 O5 C24 C25 58(3) . . . . ?
N6 C27 C28 O6 48(2) . . . . ?
N6 C30 C29 O6 -46(2) . . . . ?
C16 C17 C18 O4 178.4(12) . . . . ?
C15 N3 C12 C13 -52.3(16) . . . . ?
C15 N3 C12 C11 -176.6(13) . . . . ?
C24 O5 C23 C22 -56(3) . . . . ?
C29 O6 C28 C27 -45(3) . . . . ?
C29 C30 N6 C27 48(2) . . . . ?
C26 C27 C28 O6 172.5(19) . . . . ?
C26 C27 N6 C30 -174.9(16) . . . . ?
C21A C22A C23A O5A 174.4(18) . . . . ?
N5A C25A C24A O5A -60(3) . . . . ?
N5A C22A C23A O5A 54(2) . . . . ?
C25A N5A C22A C21A -172(2) . . . . ?
C25A N5A C22A C23A -53(2) . . . . ?
C25A C24A O5A C23A 62(2) . . . . ?
C22A N5A C25A C24A 56(3) . . . . ?
C22A C23A O5A C24A -60(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT342_mo_seu_0m           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02253 Ang.
RESPONSE: One organic ligand and two EuCl6 groups are highly disordered, 
which leads to the low bond precision.
;
# end Validation Reply Form

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_r_bdtbcl_0m
_database_code_depnum_ccdc_archive 'CCDC 2364011'
loop_
_audit_author_name
_audit_author_address
'Yan Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl6 Tb), 6(C5 H12 N O)'
_chemical_formula_sum            'C30 H72 Cl12 N6 O6 Tb2'
_chemical_formula_weight         1356.17
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2751(7)
_cell_length_b                   11.9418(7)
_cell_length_c                   16.8205(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.982(2)
_cell_angle_gamma                90
_cell_volume                     2640.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9305
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0762 after correction.
The Ratio of minimum to maximum transmission is 0.8645.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.549
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_type              'Incoatec Metaljet'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9903
_reflns_number_total             12139
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Flack x determined using 4174 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(6)
_refine_ls_extinction_coef       0.00138(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         12139
_refine_ls_number_restraints     451
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+21.9091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C7A \\sim C6-C7
 with sigma of 0.02
 O2A-C8A \\sim O2-C8
 with sigma of 0.02
 C8A-C7A \\sim C8-C7
 with sigma of 0.02
 C10-C7A \\sim C10A-C7
 with sigma of 0.04
 C10-N2A \\sim C10A-N2
 with sigma of 0.02
 O2A-C9 \\sim O2-C9A
 with sigma of 0.02
 C9-N2A \\sim C9A-N2
 with sigma of 0.04
 C7A-N2A \\sim C7-N2
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 O2A-C10 \\sim O2-C10A
 with sigma of 0.04
 O2A-C7A \\sim O2-C7
 with sigma of 0.04
 C6A-C8A \\sim C6-C8
 with sigma of 0.04
 C6A-N2A \\sim C6-N2
 with sigma of 0.04
 C8A-C9 \\sim C8-C9A
 with sigma of 0.04
 C8A-N2A \\sim C8-N2
 with sigma of 0.04
 N6A-C28A \\sim N6-C28
 with sigma of 0.04
 C29A-N6A \\sim C29-N6
 with sigma of 0.04
 O6A-C27A \\sim O6-C27
 with sigma of 0.04
 C29A-C28A \\sim C29-C28
 with sigma of 0.04
 C28A-C26A \\sim C28-C26
 with sigma of 0.04
 C27A-C30A \\sim C27-C30
 with sigma of 0.04
 C27A-C26A \\sim C27-C26
 with sigma of 0.02
 C29A-O6A \\sim C29-O6
 with sigma of 0.02
 O6A-C30A \\sim O6-C30
 with sigma of 0.04
 N6A-C30A \\sim N6-C30
 with sigma of 0.02
 O6A-C28A \\sim O6-C28
 with sigma of 0.02
 C29A-C30A \\sim C29-C30
 with sigma of 0.02
 C27A-C28A \\sim C27-C28
 with sigma of 0.02
 C27A-N6A \\sim C27-N6
 with sigma of 0.02
 N6A-C26A \\sim N6-C26
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9A \\sim C10A \\sim O2A \\sim N2A
\\sim C6A \\sim C7A \\sim C8A \\sim C9 \\sim C10: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O6 \\sim N6 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim O6A \\sim
N6A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Cl9) = Uanis(Cl9A)
Uanis(Cl8) = Uanis(Cl8A)
Uanis(Cl10) = Uanis(Cl11)
Uanis(Cl12) = Uanis(Cl13)
Uanis(Cl14) = Uanis(Cl15)
Uanis(C8A) = Uanis(C8)
Uanis(N2) = Uanis(N2A)
Uanis(C6) = Uanis(C6A)
Uanis(C9A) = Uanis(C9)
Uanis(C7A) = Uanis(C7)
Uanis(C10A) = Uanis(C10)
Uanis(O2A) = Uanis(O2)
Uanis(O6A) = Uanis(O6)
Uanis(C28A) = Uanis(C28)
Uanis(C26) = Uanis(C26A)
Uanis(N6A) = Uanis(N6)
Uanis(C29A) = Uanis(C29)
Uanis(C27) = Uanis(C27A)
Uanis(C30A) = Uanis(C30)
4. Others
 Sof(Cl9A)=Sof(Cl11)=Sof(Cl13)=Sof(Cl15)=Sof(Cl8A)=1-FVAR(1)
 Sof(Cl8)=Sof(Cl9)=Sof(Cl10)=Sof(Cl12)=Sof(Cl14)=FVAR(1)
 Sof(O2)=Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=
 Sof(H10A)=Sof(H10B)=1-FVAR(2)
 Sof(O2A)=Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10C)=Sof(H10D)=FVAR(2)
 Sof(O6)=Sof(N6)=Sof(H6D)=Sof(H6E)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=1-FVAR(3)
 Sof(O6A)=Sof(N6A)=Sof(H6AD)=Sof(H6AE)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C7A(H7A), C12(H12), C17(H17), C22(H22), C27(H27), C27A(H27A)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), N2(H2A,H2B), C8(H8A,H8B),
 C9A(H9AA,H9AB), C10A(H10A,H10B), N2A(H2AA,H2AB), C8A(H8AA,H8AB), C9(H9A,H9B),
 C10(H10C,H10D), N3(H3C,H3D), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 N4(H4C,H4D), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), N5(H5C,H5D),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), N6(H6D,H6E), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B), N6A(H6AD,H6AE), C28A(H28C,H28D), C29A(H29C,
 H29D), C30A(H30C,H30D)
5.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C26A(H26D,H26E,
 H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.54073(5) 0.47759(4) 0.72487(4) 0.02704(18) Uani 1 1 d . . . . .
Cl1 Cl 0.5880(4) 0.6914(4) 0.7141(4) 0.0780(19) Uani 1 1 d . . . . .
Cl2 Cl 0.5161(3) 0.4636(3) 0.5666(2) 0.0438(9) Uani 1 1 d . . . . .
Cl3 Cl 0.7347(3) 0.4203(4) 0.7310(2) 0.0392(9) Uani 1 1 d . . . . .
Cl4 Cl 0.5552(3) 0.4761(6) 0.8830(3) 0.0686(15) Uani 1 1 d . . . . .
Cl5 Cl 0.3485(3) 0.5394(4) 0.7200(3) 0.0562(13) Uani 1 1 d . . . . .
Cl6 Cl 0.4796(3) 0.2674(3) 0.7305(2) 0.0293(8) Uani 1 1 d . . . . .
Tb2 Tb 0.95922(5) 0.58251(4) 0.27634(4) 0.02479(17) Uani 1 1 d . . . . .
Cl7 Cl 1.0231(3) 0.7918(3) 0.2744(3) 0.0353(9) Uani 1 1 d . . . . .
Cl8 Cl 0.9901(7) 0.577(2) 0.1249(12) 0.032(2) Uani 0.568(5) 1 d . . P A 1
Cl9 Cl 1.1452(6) 0.5227(8) 0.3336(5) 0.0388(16) Uani 0.568(5) 1 d . . P A 1
Cl9A Cl 1.1536(10) 0.5249(13) 0.2982(7) 0.0388(16) Uani 0.432(5) 1 d . . P A 2
Cl10 Cl 0.9238(5) 0.5968(5) 0.4267(3) 0.0381(11) Uani 0.568(5) 1 d . . P A 1
Cl11 Cl 0.9829(7) 0.5646(8) 0.4385(5) 0.0381(11) Uani 0.432(5) 1 d . . P A 2
Cl12 Cl 0.7655(6) 0.6462(7) 0.2418(5) 0.0361(14) Uani 0.568(5) 1 d . . P A 1
Cl13 Cl 0.7759(8) 0.6718(9) 0.2780(6) 0.0361(14) Uani 0.432(5) 1 d . . P A 2
Cl14 Cl 0.9039(19) 0.3638(14) 0.2689(17) 0.035(3) Uani 0.568(5) 1 d . . P A 1
Cl15 Cl 0.886(3) 0.387(2) 0.265(2) 0.035(3) Uani 0.432(5) 1 d . . P A 2
O1 O 0.2807(8) 0.6520(10) 0.0096(6) 0.056(3) Uani 1 1 d . . . . .
N1 N 0.1796(11) 0.7298(13) 0.1362(8) 0.047(4) Uani 1 1 d . . . . .
H1A H 0.122107 0.687361 0.129510 0.056 Uiso 1 1 calc R U . . .
H1B H 0.176836 0.775216 0.179300 0.056 Uiso 1 1 calc R U . . .
C1 C 0.0885(16) 0.8599(18) 0.0531(11) 0.069(6) Uani 1 1 d . . . . .
H1C H 0.086004 0.908864 0.006157 0.104 Uiso 1 1 calc R U . . .
H1D H 0.083359 0.905294 0.100953 0.104 Uiso 1 1 calc R U . . .
H1E H 0.031616 0.806875 0.044941 0.104 Uiso 1 1 calc R U . . .
C2 C 0.1818(13) 0.8000(14) 0.0638(10) 0.053(4) Uani 1 1 d . . . . .
H2 H 0.240166 0.853549 0.072855 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1944(14) 0.7229(17) -0.0053(10) 0.071(5) Uani 1 1 d . . . . .
H3A H 0.132699 0.676021 -0.017234 0.085 Uiso 1 1 calc R U . . .
H3B H 0.200230 0.768821 -0.053517 0.085 Uiso 1 1 calc R U . . .
C4 C 0.2803(10) 0.5846(13) 0.0796(8) 0.045(3) Uani 1 1 d . . . . .
H4A H 0.342572 0.537952 0.086781 0.054 Uiso 1 1 calc R U . . .
H4B H 0.221147 0.533440 0.070887 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2757(10) 0.6494(14) 0.1547(9) 0.048(4) Uani 1 1 d . . . . .
H5A H 0.338632 0.693672 0.169058 0.058 Uiso 1 1 calc R U . . .
H5B H 0.267568 0.598298 0.199758 0.058 Uiso 1 1 calc R U . . .
O2 O 0.8006(11) 0.7204(13) 0.5743(9) 0.031(2) Uani 0.506(10) 1 d D U P B 2
N2 N 0.7164(15) 0.8136(19) 0.4261(12) 0.025(2) Uani 0.506(10) 1 d D U P B 2
H2A H 0.674631 0.865151 0.398764 0.030 Uiso 0.506(10) 1 calc R U P B 2
H2B H 0.744088 0.771455 0.389620 0.030 Uiso 0.506(10) 1 calc R U P B 2
C6 C 0.867(2) 0.940(2) 0.4283(16) 0.035(4) Uani 0.506(10) 1 d D U P B 2
H6A H 0.914178 0.987075 0.463858 0.053 Uiso 0.506(10) 1 calc R U P B 2
H6B H 0.824107 0.987630 0.389986 0.053 Uiso 0.506(10) 1 calc R U P B 2
H6C H 0.905812 0.888290 0.398984 0.053 Uiso 0.506(10) 1 calc R U P B 2
C7 C 0.7993(18) 0.8726(18) 0.4788(14) 0.025(2) Uani 0.506(10) 1 d D U P B 2
H7 H 0.767731 0.925983 0.513905 0.030 Uiso 0.506(10) 1 calc R U P B 2
C8 C 0.8616(15) 0.7906(19) 0.5308(12) 0.028(3) Uani 0.506(10) 1 d D U P B 2
H8A H 0.899831 0.743170 0.497141 0.034 Uiso 0.506(10) 1 calc R U P B 2
H8B H 0.911538 0.831551 0.569369 0.034 Uiso 0.506(10) 1 calc R U P B 2
C9A C 0.7275(16) 0.6567(18) 0.5232(14) 0.031(3) Uani 0.506(10) 1 d D U P B 2
H9AA H 0.688090 0.608644 0.555572 0.038 Uiso 0.506(10) 1 calc R U P B 2
H9AB H 0.761993 0.608154 0.487586 0.038 Uiso 0.506(10) 1 calc R U P B 2
C10A C 0.6559(18) 0.740(2) 0.4726(16) 0.028(3) Uani 0.506(10) 1 d D U P B 2
H10A H 0.604736 0.698882 0.435459 0.034 Uiso 0.506(10) 1 calc R U P B 2
H10B H 0.619605 0.786570 0.508397 0.034 Uiso 0.506(10) 1 calc R U P B 2
O2A O 0.7568(15) 0.7882(18) 0.5807(11) 0.031(2) Uani 0.494(10) 1 d D U P B 1
N2A N 0.7154(16) 0.7603(19) 0.4115(12) 0.025(2) Uani 0.494(10) 1 d D U P B 1
H2AA H 0.677771 0.778116 0.363774 0.030 Uiso 0.494(10) 1 calc R U P B 1
H2AB H 0.763567 0.709995 0.401565 0.030 Uiso 0.494(10) 1 calc R U P B 1
C6A C 0.844(2) 0.907(3) 0.3935(15) 0.035(4) Uani 0.494(10) 1 d D U P B 1
H6AA H 0.901375 0.854536 0.395764 0.053 Uiso 0.494(10) 1 calc R U P B 1
H6AB H 0.869951 0.980739 0.412834 0.053 Uiso 0.494(10) 1 calc R U P B 1
H6AC H 0.811063 0.913881 0.337966 0.053 Uiso 0.494(10) 1 calc R U P B 1
C7A C 0.7669(18) 0.8638(19) 0.4472(14) 0.025(2) Uani 0.494(10) 1 d D U P B 1
H7A H 0.714345 0.922902 0.450651 0.030 Uiso 0.494(10) 1 calc R U P B 1
C8A C 0.8211(18) 0.841(2) 0.5297(13) 0.028(3) Uani 0.494(10) 1 d D U P B 1
H8AA H 0.880565 0.792545 0.525644 0.034 Uiso 0.494(10) 1 calc R U P B 1
H8AB H 0.846701 0.912842 0.554429 0.034 Uiso 0.494(10) 1 calc R U P B 1
C9 C 0.7127(18) 0.687(2) 0.5469(13) 0.031(3) Uani 0.494(10) 1 d D U P B 1
H9A H 0.669132 0.653435 0.584041 0.038 Uiso 0.494(10) 1 calc R U P B 1
H9B H 0.767412 0.632342 0.540560 0.038 Uiso 0.494(10) 1 calc R U P B 1
C10 C 0.6481(18) 0.707(3) 0.4644(14) 0.028(3) Uani 0.494(10) 1 d D U P B 1
H10C H 0.620868 0.635804 0.440837 0.034 Uiso 0.494(10) 1 calc R U P B 1
H10D H 0.590255 0.757502 0.470461 0.034 Uiso 0.494(10) 1 calc R U P B 1
O3 O 0.7564(8) 0.2625(10) 0.4155(6) 0.043(3) Uani 1 1 d . . . . .
N3 N 0.7792(11) 0.2679(13) 0.5850(7) 0.052(4) Uani 1 1 d . . . . .
H3C H 0.817958 0.207004 0.601167 0.062 Uiso 1 1 calc R U . . .
H3D H 0.765613 0.304874 0.629557 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6297(12) 0.1462(15) 0.5833(9) 0.046(4) Uani 1 1 d . . . . .
H11A H 0.567735 0.120033 0.550001 0.070 Uiso 1 1 calc R U . . .
H11B H 0.611937 0.180827 0.632276 0.070 Uiso 1 1 calc R U . . .
H11C H 0.675256 0.082538 0.597580 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6822(9) 0.2305(12) 0.5374(8) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.636613 0.296946 0.525761 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7054(11) 0.1833(13) 0.4599(7) 0.045(4) Uani 1 1 d . . . . .
H13A H 0.748619 0.115976 0.470855 0.054 Uiso 1 1 calc R U . . .
H13B H 0.641123 0.159837 0.426989 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8501(10) 0.2921(13) 0.4586(8) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.884805 0.345927 0.426835 0.053 Uiso 1 1 calc R U . . .
H14B H 0.893429 0.224591 0.467876 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8368(15) 0.3430(16) 0.5366(10) 0.062(6) Uani 1 1 d . . . . .
H15A H 0.799928 0.414888 0.527091 0.075 Uiso 1 1 calc R U . . .
H15B H 0.904470 0.359149 0.567202 0.075 Uiso 1 1 calc R U . . .
O4 O 0.5254(8) 0.4261(9) 0.1239(6) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.6301(9) 0.3116(10) 0.2596(6) 0.037(3) Uani 1 1 d . . . . .
H4C H 0.581741 0.263137 0.271996 0.045 Uiso 1 1 calc R U . . .
H4D H 0.687416 0.300194 0.295053 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5658(14) 0.4469(14) 0.3503(8) 0.065(5) Uani 1 1 d . . . . .
H16A H 0.501322 0.409074 0.354789 0.098 Uiso 1 1 calc R U . . .
H16B H 0.558299 0.527461 0.358898 0.098 Uiso 1 1 calc R U . . .
H16C H 0.619150 0.417027 0.390922 0.098 Uiso 1 1 calc R U . . .
C17 C 0.5944(12) 0.4272(11) 0.2682(8) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.650553 0.479836 0.259807 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5068(11) 0.4460(14) 0.2030(9) 0.051(4) Uani 1 1 d . . . . .
H18A H 0.449899 0.397277 0.213733 0.061 Uiso 1 1 calc R U . . .
H18B H 0.483929 0.524551 0.206470 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5616(12) 0.3145(15) 0.1194(8) 0.051(4) Uani 1 1 d . . . . .
H19A H 0.577734 0.301257 0.064507 0.062 Uiso 1 1 calc R U . . .
H19B H 0.506136 0.262421 0.128229 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6522(10) 0.2871(14) 0.1773(7) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.710928 0.332364 0.165635 0.051 Uiso 1 1 calc R U . . .
H20B H 0.669590 0.206964 0.172779 0.051 Uiso 1 1 calc R U . . .
O5 O 0.2053(8) 0.3145(9) -0.0106(6) 0.052(3) Uani 1 1 d . . . . .
N5 N 0.3387(11) 0.3328(13) -0.1257(10) 0.054(4) Uani 1 1 d . . . . .
H5C H 0.394340 0.364042 -0.142870 0.065 Uiso 1 1 calc R U . . .
H5D H 0.310055 0.284682 -0.164286 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4402(13) 0.1757(15) -0.0633(11) 0.055(4) Uani 1 1 d . . . . .
H21A H 0.407049 0.128021 -0.106695 0.083 Uiso 1 1 calc R U . . .
H21B H 0.455907 0.131165 -0.014227 0.083 Uiso 1 1 calc R U . . .
H21C H 0.503265 0.206297 -0.078584 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3712(11) 0.2687(14) -0.0489(9) 0.044(3) Uani 1 1 d . . . . .
H22 H 0.406881 0.320457 -0.007533 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2749(12) 0.2238(14) -0.0202(11) 0.061(4) Uani 1 1 d . . . . .
H23A H 0.241585 0.169096 -0.059602 0.073 Uiso 1 1 calc R U . . .
H23B H 0.292917 0.184663 0.031764 0.073 Uiso 1 1 calc R U . . .
C24 C 0.1754(10) 0.3693(14) -0.0841(9) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.124644 0.427814 -0.077003 0.060 Uiso 1 1 calc R U . . .
H24B H 0.143377 0.314778 -0.124232 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2651(10) 0.4214(12) -0.1137(9) 0.042(3) Uani 1 1 d . . . . .
H25A H 0.243465 0.460835 -0.164995 0.051 Uiso 1 1 calc R U . . .
H25B H 0.297033 0.476640 -0.074106 0.051 Uiso 1 1 calc R U . . .
O6 O 1.0069(10) 0.0856(12) 0.1386(10) 0.053(3) Uani 0.81(2) 1 d D U P C 2
N6 N 1.102(2) 0.2166(18) 0.2690(11) 0.053(3) Uani 0.81(2) 1 d D U P C 2
H6D H 1.057810 0.275330 0.266229 0.064 Uiso 0.81(2) 1 calc R U P C 2
H6E H 1.152487 0.230164 0.310101 0.064 Uiso 0.81(2) 1 calc R U P C 2
C26 C 1.1931(16) 0.3215(15) 0.1778(13) 0.050(4) Uani 0.81(2) 1 d D U P C 2
H26A H 1.227664 0.315692 0.130105 0.076 Uiso 0.81(2) 1 calc R U P C 2
H26B H 1.242461 0.342506 0.224224 0.076 Uiso 0.81(2) 1 calc R U P C 2
H26C H 1.139823 0.378777 0.168775 0.076 Uiso 0.81(2) 1 calc R U P C 2
C27 C 1.1464(15) 0.2113(16) 0.1933(12) 0.052(3) Uani 0.81(2) 1 d D U P C 2
H27 H 1.199559 0.151463 0.197408 0.063 Uiso 0.81(2) 1 calc R U P C 2
C28 C 1.0581(17) 0.1811(19) 0.1247(12) 0.054(3) Uani 0.81(2) 1 d D U P C 2
H28A H 1.009201 0.244168 0.117813 0.065 Uiso 0.81(2) 1 calc R U P C 2
H28B H 1.086837 0.172506 0.073781 0.065 Uiso 0.81(2) 1 calc R U P C 2
C29 C 0.9701(14) 0.0869(18) 0.2117(14) 0.054(3) Uani 0.81(2) 1 d D U P C 2
H29A H 0.938914 0.012990 0.219143 0.064 Uiso 0.81(2) 1 calc R U P C 2
H29B H 0.915053 0.143327 0.208468 0.064 Uiso 0.81(2) 1 calc R U P C 2
C30 C 1.0464(15) 0.1121(16) 0.2876(14) 0.054(3) Uani 0.81(2) 1 d D U P C 2
H30A H 1.010092 0.124212 0.334512 0.065 Uiso 0.81(2) 1 calc R U P C 2
H30B H 1.094583 0.049124 0.299622 0.065 Uiso 0.81(2) 1 calc R U P C 2
O6A O 1.011(4) 0.059(4) 0.181(4) 0.053(3) Uani 0.19(2) 1 d D U P C 1
N6A N 1.104(9) 0.230(7) 0.274(3) 0.053(3) Uani 0.19(2) 1 d D U P C 1
H6AD H 1.058080 0.287568 0.272852 0.064 Uiso 0.19(2) 1 calc R U P C 1
H6AE H 1.162073 0.254347 0.304019 0.064 Uiso 0.19(2) 1 calc R U P C 1
C26A C 1.138(7) 0.325(5) 0.151(5) 0.050(4) Uani 0.19(2) 1 d D U P C 1
H26D H 1.072273 0.347673 0.121737 0.076 Uiso 0.19(2) 1 calc R U P C 1
H26E H 1.187901 0.317173 0.114014 0.076 Uiso 0.19(2) 1 calc R U P C 1
H26F H 1.161133 0.381288 0.191965 0.076 Uiso 0.19(2) 1 calc R U P C 1
C27A C 1.126(5) 0.215(5) 0.192(4) 0.052(3) Uani 0.19(2) 1 d D U P C 1
H27A H 1.188934 0.168616 0.192024 0.063 Uiso 0.19(2) 1 calc R U P C 1
C28A C 1.032(6) 0.153(6) 0.141(4) 0.054(3) Uani 0.19(2) 1 d D U P C 1
H28C H 0.972261 0.203075 0.134045 0.065 Uiso 0.19(2) 1 calc R U P C 1
H28D H 1.049090 0.133160 0.087295 0.065 Uiso 0.19(2) 1 calc R U P C 1
C29A C 0.980(5) 0.081(6) 0.255(4) 0.054(3) Uani 0.19(2) 1 d D U P C 1
H29C H 0.957635 0.009835 0.277222 0.064 Uiso 0.19(2) 1 calc R U P C 1
H29D H 0.921083 0.131787 0.246773 0.064 Uiso 0.19(2) 1 calc R U P C 1
C30A C 1.063(6) 0.134(7) 0.319(3) 0.054(3) Uani 0.19(2) 1 d D U P C 1
H30C H 1.032808 0.161671 0.365785 0.065 Uiso 0.19(2) 1 calc R U P C 1
H30D H 1.117473 0.079833 0.337220 0.065 Uiso 0.19(2) 1 calc R U P C 1
Cl8A Cl 0.9626(12) 0.583(3) 0.1176(17) 0.032(2) Uani 0.432(5) 1 d . . P A 2


_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 Cl1 2.642(5) . ?
Tb1 Cl2 2.642(4) . ?
Tb1 Cl3 2.652(3) . ?
Tb1 Cl4 2.640(4) . ?
Tb1 Cl5 2.647(4) . ?
Tb1 Cl6 2.643(4) . ?
Tb2 Cl7 2.641(4) . ?
Tb2 Cl8 2.64(2) . ?
Tb2 Cl9 2.621(8) . ?
Tb2 Cl9A 2.646(13) . ?
Tb2 Cl10 2.641(5) . ?
Tb2 Cl11 2.710(8) . ?
Tb2 Cl12 2.667(8) . ?
Tb2 Cl13 2.661(10) . ?
Tb2 Cl14 2.71(2) . ?
Tb2 Cl15 2.53(3) . ?
Tb2 Cl8A 2.68(3) . ?
O1 C3 1.419(19) . ?
O1 C4 1.426(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.48(2) . ?
N1 C5 1.59(2) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.42(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.51(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.490(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O2 C8 1.43(2) . ?
O2 C9A 1.42(2) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C7 1.49(3) . ?
N2 C10A 1.48(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.55(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.49(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.55(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
O2A C8A 1.44(2) . ?
O2A C9 1.43(2) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A C7A 1.50(3) . ?
N2A C10 1.49(2) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A C7A 1.55(2) . ?
C7A H7A 1.0000 . ?
C7A C8A 1.50(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.55(2) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
O3 C13 1.432(16) . ?
O3 C14 1.394(16) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 C12 1.488(17) . ?
N3 C15 1.49(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.498(19) . ?
C12 H12 1.0000 . ?
C12 C13 1.491(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.48(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O4 C18 1.406(17) . ?
O4 C19 1.422(18) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 C17 1.472(16) . ?
N4 C20 1.483(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.502(19) . ?
C17 H17 1.0000 . ?
C17 C18 1.501(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.476(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O5 C23 1.448(19) . ?
O5 C24 1.406(17) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N5 C22 1.51(2) . ?
N5 C25 1.473(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.48(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.526(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.489(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O6 C28 1.36(2) . ?
O6 C29 1.39(3) . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
N6 C27 1.48(2) . ?
N6 C30 1.50(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.49(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.57(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.54(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O6A C28A 1.36(3) . ?
O6A C29A 1.39(4) . ?
N6A H6AD 0.9100 . ?
N6A H6AE 0.9100 . ?
N6A C27A 1.47(3) . ?
N6A C30A 1.51(3) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26A C27A 1.50(3) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.58(3) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.56(4) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?

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 Tb1 Cl2 89.39(17) . . ?
Cl1 Tb1 Cl3 90.77(14) . . ?
Cl1 Tb1 Cl5 88.01(15) . . ?
Cl1 Tb1 Cl6 175.72(15) . . ?
Cl2 Tb1 Cl3 90.35(12) . . ?
Cl2 Tb1 Cl5 90.16(13) . . ?
Cl2 Tb1 Cl6 88.86(12) . . ?
Cl4 Tb1 Cl1 95.2(2) . . ?
Cl4 Tb1 Cl2 175.05(17) . . ?
Cl4 Tb1 Cl3 91.41(14) . . ?
Cl4 Tb1 Cl5 88.18(14) . . ?
Cl4 Tb1 Cl6 86.42(18) . . ?
Cl5 Tb1 Cl3 178.68(16) . . ?
Cl6 Tb1 Cl3 93.15(12) . . ?
Cl6 Tb1 Cl5 88.08(14) . . ?
Cl7 Tb2 Cl9A 86.5(3) . . ?
Cl7 Tb2 Cl10 92.91(17) . . ?
Cl7 Tb2 Cl11 95.4(2) . . ?
Cl7 Tb2 Cl12 91.7(2) . . ?
Cl7 Tb2 Cl13 85.2(2) . . ?
Cl7 Tb2 Cl14 175.2(5) . . ?
Cl7 Tb2 Cl8A 86.3(8) . . ?
Cl8 Tb2 Cl7 85.2(5) . . ?
Cl8 Tb2 Cl10 177.3(5) . . ?
Cl8 Tb2 Cl12 94.0(3) . . ?
Cl8 Tb2 Cl14 90.6(8) . . ?
Cl9 Tb2 Cl7 88.6(2) . . ?
Cl9 Tb2 Cl8 94.8(3) . . ?
Cl9 Tb2 Cl10 87.1(2) . . ?
Cl9 Tb2 Cl12 171.1(2) . . ?
Cl9 Tb2 Cl14 89.4(5) . . ?
Cl9A Tb2 Cl11 82.3(3) . . ?
Cl9A Tb2 Cl13 168.0(4) . . ?
Cl9A Tb2 Cl8A 89.3(5) . . ?
Cl10 Tb2 Cl12 84.0(2) . . ?
Cl10 Tb2 Cl14 91.3(6) . . ?
Cl12 Tb2 Cl14 91.0(5) . . ?
Cl13 Tb2 Cl11 90.0(3) . . ?
Cl13 Tb2 Cl8A 98.7(5) . . ?
Cl15 Tb2 Cl7 174.0(8) . . ?
Cl15 Tb2 Cl9A 97.4(7) . . ?
Cl15 Tb2 Cl11 89.7(9) . . ?
Cl15 Tb2 Cl13 91.6(7) . . ?
Cl15 Tb2 Cl8A 89.1(12) . . ?
Cl8A Tb2 Cl11 171.2(5) . . ?
C3 O1 C4 112.8(12) . . ?
H1A N1 H1B 107.7 . . ?
C2 N1 H1A 108.9 . . ?
C2 N1 H1B 108.9 . . ?
C2 N1 C5 113.3(12) . . ?
C5 N1 H1A 108.9 . . ?
C5 N1 H1B 108.9 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N1 C2 H2 109.9 . . ?
N1 C2 C3 107.8(14) . . ?
C1 C2 N1 105.8(15) . . ?
C1 C2 H2 109.9 . . ?
C1 C2 C3 113.4(15) . . ?
C3 C2 H2 109.9 . . ?
O1 C3 C2 113.6(13) . . ?
O1 C3 H3A 108.8 . . ?
O1 C3 H3B 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O1 C4 H4A 108.7 . . ?
O1 C4 H4B 108.7 . . ?
O1 C4 C5 114.4(13) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
N1 C5 H5A 110.6 . . ?
N1 C5 H5B 110.6 . . ?
C4 C5 N1 105.9(11) . . ?
C4 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C9A O2 C8 112.9(16) . . ?
H2A N2 H2B 107.9 . . ?
C7 N2 H2A 109.2 . . ?
C7 N2 H2B 109.2 . . ?
C10A N2 H2A 109.2 . . ?
C10A N2 H2B 109.2 . . ?
C10A N2 C7 112.1(17) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N2 C7 C6 111.0(19) . . ?
N2 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
C8 C7 N2 110.0(17) . . ?
C8 C7 C6 110.4(19) . . ?
C8 C7 H7 108.4 . . ?
O2 C8 C7 112.3(17) . . ?
O2 C8 H8A 109.1 . . ?
O2 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
O2 C9A H9AA 110.2 . . ?
O2 C9A H9AB 110.2 . . ?
O2 C9A C10A 107.6(18) . . ?
H9AA C9A H9AB 108.5 . . ?
C10A C9A H9AA 110.2 . . ?
C10A C9A H9AB 110.2 . . ?
N2 C10A C9A 109.5(18) . . ?
N2 C10A H10A 109.8 . . ?
N2 C10A H10B 109.8 . . ?
C9A C10A H10A 109.8 . . ?
C9A C10A H10B 109.8 . . ?
H10A C10A H10B 108.2 . . ?
C9 O2A C8A 112.4(18) . . ?
H2AA N2A H2AB 107.8 . . ?
C7A N2A H2AA 109.0 . . ?
C7A N2A H2AB 109.0 . . ?
C10 N2A H2AA 109.0 . . ?
C10 N2A H2AB 109.0 . . ?
C10 N2A C7A 113.0(18) . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7A C6A H6AA 109.5 . . ?
C7A C6A H6AB 109.5 . . ?
C7A C6A H6AC 109.5 . . ?
N2A C7A C6A 110.3(19) . . ?
N2A C7A H7A 108.8 . . ?
N2A C7A C8A 111.0(18) . . ?
C6A C7A H7A 108.8 . . ?
C8A C7A C6A 109.1(19) . . ?
C8A C7A H7A 108.8 . . ?
O2A C8A C7A 112.5(17) . . ?
O2A C8A H8AA 109.1 . . ?
O2A C8A H8AB 109.1 . . ?
C7A C8A H8AA 109.1 . . ?
C7A C8A H8AB 109.1 . . ?
H8AA C8A H8AB 107.8 . . ?
O2A C9 H9A 109.4 . . ?
O2A C9 H9B 109.4 . . ?
O2A C9 C10 111.4(19) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N2A C10 C9 107.6(17) . . ?
N2A C10 H10C 110.2 . . ?
N2A C10 H10D 110.2 . . ?
C9 C10 H10C 110.2 . . ?
C9 C10 H10D 110.2 . . ?
H10C C10 H10D 108.5 . . ?
C14 O3 C13 110.4(11) . . ?
H3C N3 H3D 108.0 . . ?
C12 N3 H3C 109.4 . . ?
C12 N3 H3D 109.4 . . ?
C12 N3 C15 111.0(12) . . ?
C15 N3 H3C 109.4 . . ?
C15 N3 H3D 109.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N3 C12 C11 110.7(11) . . ?
N3 C12 H12 108.8 . . ?
N3 C12 C13 108.4(11) . . ?
C11 C12 H12 108.8 . . ?
C13 C12 C11 111.3(12) . . ?
C13 C12 H12 108.8 . . ?
O3 C13 C12 112.0(11) . . ?
O3 C13 H13A 109.2 . . ?
O3 C13 H13B 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O3 C14 H14A 109.4 . . ?
O3 C14 H14B 109.4 . . ?
O3 C14 C15 111.0(12) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
N3 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C14 C15 N3 111.7(13) . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C18 O4 C19 108.3(11) . . ?
H4C N4 H4D 107.8 . . ?
C17 N4 H4C 109.1 . . ?
C17 N4 H4D 109.1 . . ?
C17 N4 C20 112.6(11) . . ?
C20 N4 H4C 109.1 . . ?
C20 N4 H4D 109.1 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N4 C17 C16 111.3(11) . . ?
N4 C17 H17 108.6 . . ?
N4 C17 C18 107.2(12) . . ?
C16 C17 H17 108.6 . . ?
C18 C17 C16 112.3(13) . . ?
C18 C17 H17 108.6 . . ?
O4 C18 C17 116.5(12) . . ?
O4 C18 H18A 108.2 . . ?
O4 C18 H18B 108.2 . . ?
C17 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
O4 C19 H19A 108.5 . . ?
O4 C19 H19B 108.5 . . ?
O4 C19 C20 115.0(13) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
N4 C20 H20A 109.9 . . ?
N4 C20 H20B 109.9 . . ?
C19 C20 N4 108.8(11) . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C24 O5 C23 110.9(11) . . ?
H5C N5 H5D 108.0 . . ?
C22 N5 H5C 109.4 . . ?
C22 N5 H5D 109.4 . . ?
C25 N5 H5C 109.4 . . ?
C25 N5 H5D 109.4 . . ?
C25 N5 C22 111.3(12) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N5 C22 H22 109.5 . . ?
N5 C22 C23 107.3(13) . . ?
C21 C22 N5 110.5(12) . . ?
C21 C22 H22 109.5 . . ?
C21 C22 C23 110.6(14) . . ?
C23 C22 H22 109.5 . . ?
O5 C23 C22 110.3(13) . . ?
O5 C23 H23A 109.6 . . ?
O5 C23 H23B 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O5 C24 H24A 109.6 . . ?
O5 C24 H24B 109.6 . . ?
O5 C24 C25 110.3(11) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
N5 C25 C24 108.8(12) . . ?
N5 C25 H25A 109.9 . . ?
N5 C25 H25B 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C28 O6 C29 112.8(16) . . ?
H6D N6 H6E 107.6 . . ?
C27 N6 H6D 108.7 . . ?
C27 N6 H6E 108.7 . . ?
C27 N6 C30 114.2(15) . . ?
C30 N6 H6D 108.7 . . ?
C30 N6 H6E 108.7 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N6 C27 C26 109.8(15) . . ?
N6 C27 H27 109.6 . . ?
N6 C27 C28 107.2(16) . . ?
C26 C27 H27 109.6 . . ?
C26 C27 C28 111.1(16) . . ?
C28 C27 H27 109.6 . . ?
O6 C28 C27 113.9(16) . . ?
O6 C28 H28A 108.8 . . ?
O6 C28 H28B 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O6 C29 H29A 107.9 . . ?
O6 C29 H29B 107.9 . . ?
O6 C29 C30 117.7(16) . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
N6 C30 C29 105.8(17) . . ?
N6 C30 H30A 110.6 . . ?
N6 C30 H30B 110.6 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C28A O6A C29A 113(4) . . ?
H6AD N6A H6AE 106.9 . . ?
C27A N6A H6AD 107.3 . . ?
C27A N6A H6AE 107.3 . . ?
C27A N6A C30A 120(4) . . ?
C30A N6A H6AD 107.3 . . ?
C30A N6A H6AE 107.3 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C27A C26A H26D 109.5 . . ?
C27A C26A H26E 109.5 . . ?
C27A C26A H26F 109.5 . . ?
N6A C27A C26A 111(4) . . ?
N6A C27A H27A 110.0 . . ?
N6A C27A C28A 109(3) . . ?
C26A C27A H27A 110.0 . . ?
C26A C27A C28A 107(4) . . ?
C28A C27A H27A 110.0 . . ?
O6A C28A C27A 108(3) . . ?
O6A C28A H28C 110.0 . . ?
O6A C28A H28D 110.0 . . ?
C27A C28A H28C 110.0 . . ?
C27A C28A H28D 110.0 . . ?
H28C C28A H28D 108.4 . . ?
O6A C29A H29C 108.5 . . ?
O6A C29A H29D 108.5 . . ?
O6A C29A C30A 115(4) . . ?
H29C C29A H29D 107.5 . . ?
C30A C29A H29C 108.5 . . ?
C30A C29A H29D 108.5 . . ?
N6A C30A C29A 104(3) . . ?
N6A C30A H30C 111.0 . . ?
N6A C30A H30D 111.0 . . ?
C29A C30A H30C 111.0 . . ?
C29A C30A H30D 111.0 . . ?
H30C C30A H30D 109.0 . . ?

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
O1 C4 C5 N1 53.6(15) . . . . ?
N1 C2 C3 O1 -55(2) . . . . ?
C1 C2 C3 O1 -172.0(17) . . . . ?
C2 N1 C5 C4 -54.0(17) . . . . ?
C3 O1 C4 C5 -57.8(16) . . . . ?
C4 O1 C3 C2 57(2) . . . . ?
C5 N1 C2 C1 176.1(14) . . . . ?
C5 N1 C2 C3 54.4(18) . . . . ?
O2 C9A C10A N2 58(3) . . . . ?
N2 C7 C8 O2 -53(3) . . . . ?
C6 C7 C8 O2 -175.7(19) . . . . ?
C7 N2 C10A C9A -56(3) . . . . ?
C8 O2 C9A C10A -61(2) . . . . ?
C9A O2 C8 C7 60(3) . . . . ?
C10A N2 C7 C6 175(2) . . . . ?
C10A N2 C7 C8 52(3) . . . . ?
O2A C9 C10 N2A 57(3) . . . . ?
N2A C7A C8A O2A -51(3) . . . . ?
C6A C7A C8A O2A -173(2) . . . . ?
C7A N2A C10 C9 -55(3) . . . . ?
C8A O2A C9 C10 -59(3) . . . . ?
C9 O2A C8A C7A 56(3) . . . . ?
C10 N2A C7A C6A 174(2) . . . . ?
C10 N2A C7A C8A 53(3) . . . . ?
O3 C14 C15 N3 56(2) . . . . ?
N3 C12 C13 O3 -57.5(17) . . . . ?
C11 C12 C13 O3 -179.4(12) . . . . ?
C12 N3 C15 C14 -52(2) . . . . ?
C13 O3 C14 C15 -59.9(17) . . . . ?
C14 O3 C13 C12 62.3(16) . . . . ?
C15 N3 C12 C11 174.3(15) . . . . ?
C15 N3 C12 C13 52.0(18) . . . . ?
O4 C19 C20 N4 55.8(18) . . . . ?
N4 C17 C18 O4 -55.5(18) . . . . ?
C16 C17 C18 O4 -178.1(14) . . . . ?
C17 N4 C20 C19 -54.2(17) . . . . ?
C18 O4 C19 C20 -55.7(17) . . . . ?
C19 O4 C18 C17 56.1(17) . . . . ?
C20 N4 C17 C16 176.1(13) . . . . ?
C20 N4 C17 C18 52.9(16) . . . . ?
O5 C24 C25 N5 60.5(17) . . . . ?
N5 C22 C23 O5 -56.2(17) . . . . ?
C21 C22 C23 O5 -176.7(14) . . . . ?
C22 N5 C25 C24 -58.0(16) . . . . ?
C23 O5 C24 C25 -62.8(16) . . . . ?
C24 O5 C23 C22 61.3(17) . . . . ?
C25 N5 C22 C21 176.5(13) . . . . ?
C25 N5 C22 C23 55.9(16) . . . . ?
O6 C29 C30 N6 50(2) . . . . ?
N6 C27 C28 O6 -55(2) . . . . ?
C26 C27 C28 O6 -175.0(18) . . . . ?
C27 N6 C30 C29 -52(2) . . . . ?
C28 O6 C29 C30 -53(2) . . . . ?
C29 O6 C28 C27 54(2) . . . . ?
C30 N6 C27 C26 176.1(19) . . . . ?
C30 N6 C27 C28 55(2) . . . . ?
O6A C29A C30A N6A 49(7) . . . . ?
N6A C27A C28A O6A -53(7) . . . . ?
C26A C27A C28A O6A -173(6) . . . . ?
C27A N6A C30A C29A -44(9) . . . . ?
C28A O6A C29A C30A -66(7) . . . . ?
C29A O6A C28A C27A 64(7) . . . . ?
C30A N6A C27A C26A 165(8) . . . . ?
C30A N6A C27A C28A 47(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT342_mo_r_bdtbcl_0m      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02067 Ang.
RESPONSE: Two organic ligand and one TbCl6 group are highly disordered, 
which leads to the low bond precision.
;
# end Validation Reply Form
_chemical_properties_physical    Moisture-sensitive
