# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_161101TUQD_0m
_database_code_depnum_ccdc_archive 'CCDC 1888673'
loop_
_audit_author_name
_audit_author_address
'Jun He'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-01-04 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C51 H45 Eu N4 O8 S6, 2.5(C3 H7 N O), 0.7925(H2 O)'
_chemical_formula_sum            'C58.50 H64.08 Eu N6.50 O11.29 S6'
_chemical_formula_weight         1383.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   48.151(12)
_cell_length_b                   9.652(2)
_cell_length_c                   32.614(8)
_cell_angle_alpha                90
_cell_angle_beta                 122.942(4)
_cell_angle_gamma                90
_cell_volume                     12720(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9594
_cell_measurement_theta_min      2.4636
_cell_measurement_theta_max      27.4239

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             5679
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37169
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         28.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14491
_reflns_number_gt                10999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2014.7-1 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev924 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A methyl thioether unit is disordered by rotation of the methyl group. 
The geometries of the two units were restrained to be similar to that 
of another not disordered thioether group. Uij components of ADPs for 
disordered atoms closer to each other than 2.0 Angstrom were restrained 
to be similar. Subject to these conditions the occupancy ratio refined 
to 0.430(8) to 0.570(8).  

A DMF molecule is disordered around a two fold axis. Two DMF molecules 
and a water molecule are disordered in general positions with a common 
occupancy ratio for the DMF molecules and one water molecule. The first 
moiety water molecule was found to be only partially occupied and its 
occupancy rate was refined independently. The disordered moieties were 
restrained to have a similar geometry as another not disordered 
Eu-coordinated DMF molecule. The O...N distances in the DMF molecules 
were restrained to be similar, and the DMF molecule of O9B was restrained 
to be close to planar. Water H atom positions were refined and O-H and 
H...H distances were restrained to 0.84(2) and 1.36(2) Angstrom, 
respectively. Some water H atom positions were further restrained based 
on hydrogen bonding considerations. In the final refinement cycles some 
water H atoms were set to ride on their carrier atoms. Uij components of 
ADPs for disordered atoms closer to each other than 2.0 Angstrom were 
restrained to be similar. A mild anti-bumping restraint was applied to 
keep minor moiety fragments from approaching the main framework too 
closely. Subject to these conditions the main occupancy ratio refined 
to 0.504(6) to 0.496(6). The occupancy of the partially occupied 
water molecule (of O13) refined to 0.295(13).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+35.4300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14491
_refine_ls_number_parameters     922
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.20380(9) 0.2423(4) 0.01909(13) 0.0233(8) Uani 1 1 d . . . . .
C2 C 0.18386(9) 0.3110(4) 0.03599(13) 0.0249(8) Uani 1 1 d . . . . .
C3 C 0.15266(10) 0.2605(4) 0.02054(15) 0.0341(9) Uani 1 1 d . . . . .
H3 H 0.144317 0.181728 -0.000255 0.041 Uiso 1 1 calc R U . . .
C4 C 0.13357(10) 0.3235(5) 0.03507(15) 0.0366(10) Uani 1 1 d . . . . .
H4 H 0.112176 0.288313 0.024018 0.044 Uiso 1 1 calc R U . . .
C5 C 0.14549(10) 0.4374(4) 0.06560(14) 0.0315(9) Uani 1 1 d . . . . .
C6 C 0.17682(11) 0.4862(5) 0.08191(17) 0.0428(11) Uani 1 1 d . . . . .
H6 H 0.185375 0.563177 0.103534 0.051 Uiso 1 1 calc R U . . .
C7 C 0.19594(10) 0.4242(4) 0.06708(15) 0.0366(10) Uani 1 1 d . . . . .
H7 H 0.217350 0.459463 0.078256 0.044 Uiso 1 1 calc R U . . .
C8 C 0.12482(10) 0.5057(4) 0.08131(15) 0.0321(9) Uani 1 1 d . . . . .
C9 C 0.09350(10) 0.5535(5) 0.04728(15) 0.0398(10) Uani 1 1 d . . . . .
H9 H 0.084782 0.541441 0.013469 0.048 Uiso 1 1 calc R U . . .
C10 C 0.07433(10) 0.6196(5) 0.06181(15) 0.0360(10) Uani 1 1 d . . . . .
C11 C 0.08702(9) 0.6344(4) 0.11187(14) 0.0259(8) Uani 1 1 d . . . . .
C12 C 0.11858(10) 0.5818(4) 0.14641(14) 0.0315(9) Uani 1 1 d D . . . .
C13 C 0.13740(10) 0.5201(5) 0.13065(15) 0.0382(10) Uani 1 1 d . . . . .
H13 H 0.159057 0.487548 0.154022 0.046 Uiso 1 1 calc R U . . .
C14 C 0.02892(18) 0.6633(10) -0.0376(2) 0.134(4) Uani 1 1 d . . . . .
H14A H 0.008208 0.707371 -0.062853 0.202 Uiso 1 1 calc R U . . .
H14B H 0.027638 0.563368 -0.043796 0.202 Uiso 1 1 calc R U . . .
H14C H 0.047388 0.702658 -0.038410 0.202 Uiso 1 1 calc R U . . .
C15 C 0.16619(13) 0.4672(7) 0.23667(18) 0.0741(19) Uani 1 1 d D . . . .
H15A H 0.158214 0.373933 0.223728 0.111 Uiso 1 1 calc R U . . .
H15B H 0.176431 0.466951 0.272125 0.111 Uiso 1 1 calc R U . . .
H15C H 0.182572 0.495887 0.229342 0.111 Uiso 1 1 calc R U . . .
C16 C 0.06736(9) 0.7017(4) 0.12946(13) 0.0251(8) Uani 1 1 d . . . . .
C17 C 0.20654(8) 1.5974(3) 0.41889(12) 0.0202(7) Uani 1 1 d . . . . .
C18 C 0.18309(8) 1.5005(4) 0.37852(12) 0.0203(7) Uani 1 1 d . . . . .
C19 C 0.19159(9) 1.3618(4) 0.38023(13) 0.0272(8) Uani 1 1 d . . . . .
H19 H 0.212842 1.330763 0.405690 0.033 Uiso 1 1 calc R U . . .
C20 C 0.16965(10) 1.2688(4) 0.34553(13) 0.0306(9) Uani 1 1 d . . . . .
H20 H 0.176116 1.174906 0.347357 0.037 Uiso 1 1 calc R U . . .
C21 C 0.13810(9) 1.3102(4) 0.30777(13) 0.0258(8) Uani 1 1 d . . . . .
C22 C 0.12994(9) 1.4500(4) 0.30505(13) 0.0305(9) Uani 1 1 d . . . . .
H22 H 0.108985 1.481920 0.278999 0.037 Uiso 1 1 calc R U . . .
C23 C 0.15224(9) 1.5428(4) 0.34017(13) 0.0279(8) Uani 1 1 d . . . . .
H23 H 0.146180 1.637550 0.337824 0.033 Uiso 1 1 calc R U . . .
C24 C 0.11523(9) 1.2038(4) 0.27194(13) 0.0272(8) Uani 1 1 d . . . . .
C25 C 0.09830(10) 1.2260(4) 0.22146(13) 0.0312(9) Uani 1 1 d . . . . .
H25 H 0.099546 1.313652 0.209276 0.037 Uiso 1 1 calc R U . . .
C26 C 0.07958(9) 1.1194(4) 0.18898(13) 0.0284(8) Uani 1 1 d . . . . .
C27 C 0.07775(9) 0.9906(4) 0.20706(13) 0.0245(8) Uani 1 1 d . . . . .
C28 C 0.09299(9) 0.9709(4) 0.25731(13) 0.0280(8) Uani 1 1 d . . . . .
C29 C 0.11217(9) 1.0770(4) 0.28953(13) 0.0297(8) Uani 1 1 d . . . . .
H29 H 0.123232 1.062613 0.323757 0.036 Uiso 1 1 calc R U . . .
C30 C 0.06864(17) 1.2977(6) 0.11437(19) 0.0773(19) Uani 1 1 d . . . . .
H30A H 0.056945 1.314513 0.079130 0.116 Uiso 1 1 calc R U . . .
H30B H 0.092562 1.297809 0.128603 0.116 Uiso 1 1 calc R U . . .
H30C H 0.063087 1.370805 0.129583 0.116 Uiso 1 1 calc R U . . .
C31 C 0.10198(14) 0.8270(5) 0.33919(16) 0.0552(13) Uani 1 1 d . . . . .
H31A H 0.088177 0.897829 0.341173 0.083 Uiso 1 1 calc R U . . .
H31B H 0.125194 0.856307 0.358518 0.083 Uiso 1 1 calc R U . . .
H31C H 0.099577 0.739149 0.352029 0.083 Uiso 1 1 calc R U . . .
C32 C 0.06225(9) 0.8687(4) 0.17321(12) 0.0232(8) Uani 1 1 d . . . . .
C33 C -0.17493(9) 0.1288(4) 0.05935(13) 0.0253(8) Uani 1 1 d . . . . .
C34 C -0.14679(9) 0.2208(4) 0.06979(13) 0.0285(8) Uani 1 1 d . . . . .
C35 C -0.11494(11) 0.1676(5) 0.09507(19) 0.0530(14) Uani 1 1 d . . . . .
H35 H -0.111441 0.072844 0.104437 0.064 Uiso 1 1 calc R U . . .
C36 C -0.08800(11) 0.2514(5) 0.10692(19) 0.0572(15) Uani 1 1 d . . . . .
H36 H -0.066470 0.212002 0.123213 0.069 Uiso 1 1 calc R U . . .
C37 C -0.09209(9) 0.3910(4) 0.09536(14) 0.0296(9) Uani 1 1 d . . . . .
C38 C -0.12392(10) 0.4423(4) 0.06989(17) 0.0430(11) Uani 1 1 d . . . . .
H38 H -0.127464 0.537599 0.061220 0.052 Uiso 1 1 calc R U . . .
C39 C -0.15092(10) 0.3581(4) 0.05662(16) 0.0409(11) Uani 1 1 d . . . . .
H39 H -0.172599 0.395985 0.038135 0.049 Uiso 1 1 calc R U . . .
C40 C -0.06271(9) 0.4797(4) 0.10876(14) 0.0286(8) Uani 1 1 d . . . . .
C41 C -0.03100(9) 0.4367(4) 0.14421(15) 0.0357(9) Uani 1 1 d . . . . .
H41 H -0.028105 0.354994 0.162387 0.043 Uiso 1 1 calc R U . . .
C42 C -0.00332(9) 0.5109(4) 0.15370(15) 0.0326(9) Uani 1 1 d . . . . .
C43 C -0.00696(9) 0.6323(4) 0.12766(13) 0.0251(8) Uani 1 1 d . . . . .
C44 C -0.03878(10) 0.6795(4) 0.09364(15) 0.0365(10) Uani 1 1 d D U . . .
C45 C -0.06620(10) 0.6036(4) 0.08478(16) 0.0399(11) Uani 1 1 d . . . . .
H45 H -0.087785 0.637509 0.061771 0.048 Uiso 1 1 calc R U . . .
C46 C 0.03383(16) 0.3368(10) 0.2336(3) 0.133(4) Uani 1 1 d . . . . .
H46A H 0.021606 0.256177 0.213547 0.200 Uiso 1 1 calc R U . . .
H46B H 0.021863 0.377712 0.247129 0.200 Uiso 1 1 calc R U . . .
H46C H 0.055900 0.307724 0.260303 0.200 Uiso 1 1 calc R U . . .
C48 C 0.02338(8) 0.7041(4) 0.13644(12) 0.0233(8) Uani 1 1 d . . . . .
Eu1 Eu 0.27413(2) 0.42974(2) 0.03647(2) 0.01629(5) Uani 1 1 d . . . . .
N1 N 0.08034(7) 0.8149(3) 0.15717(11) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.03344(7) 0.8188(3) 0.16365(11) 0.0257(7) Uani 1 1 d . . . . .
N3 N 0.03896(8) 0.6410(3) 0.11788(11) 0.0278(7) Uani 1 1 d . . . . .
O1 O 0.22915(6) 0.3024(3) 0.02535(9) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.19442(7) 0.1276(3) -0.00137(11) 0.0383(7) Uani 1 1 d . . . . .
O3 O 0.23298(6) 1.5428(2) 0.45326(8) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.19881(6) 1.7230(2) 0.41628(9) 0.0258(6) Uani 1 1 d . . . . .
O5 O -0.16937(6) 0.0259(3) 0.08697(9) 0.0317(6) Uani 1 1 d . . . . .
O6 O -0.20398(6) 0.1537(3) 0.02376(10) 0.0310(6) Uani 1 1 d . . . . .
O7 O 0.24040(7) 0.6249(3) 0.03461(11) 0.0355(7) Uani 1 1 d D . . . .
H7A H 0.2387(12) 0.649(4) 0.0574(12) 0.053 Uiso 1 1 d D U . . .
H7B H 0.2293(10) 0.679(4) 0.0117(12) 0.053 Uiso 1 1 d D U . . .
O8 O 0.28145(7) 0.4663(3) 0.11633(9) 0.0349(7) Uani 1 1 d D . . . .
N4 N 0.30548(10) 0.4737(4) 0.19799(12) 0.0513(11) Uani 1 1 d D . . . .
C49 C 0.30305(10) 0.4292(4) 0.15834(14) 0.0364(9) Uani 1 1 d D . . . .
H49 H 0.318973 0.363704 0.161940 0.044 Uiso 1 1 calc R U . . .
C50 C 0.28231(17) 0.5749(8) 0.1951(2) 0.102(3) Uani 1 1 d D . . . .
H50A H 0.294279 0.644859 0.220629 0.152 Uiso 1 1 calc R U . . .
H50B H 0.266052 0.528698 0.199615 0.152 Uiso 1 1 calc R U . . .
H50C H 0.270896 0.619827 0.162953 0.152 Uiso 1 1 calc R U . . .
C51 C 0.33295(15) 0.4318(8) 0.24681(18) 0.094(2) Uani 1 1 d D . . . .
H51A H 0.324092 0.390648 0.264873 0.141 Uiso 1 1 calc R U . . .
H51B H 0.346326 0.513231 0.264483 0.141 Uiso 1 1 calc R U . . .
H51C H 0.346768 0.363695 0.243649 0.141 Uiso 1 1 calc R U . . .
O9 O 0.2284(4) 0.7560(8) 0.1046(4) 0.087(3) Uani 0.504(6) 1 d D U P A 1
N5 N 0.2410(3) 0.9656(8) 0.1409(3) 0.072(3) Uani 0.504(6) 1 d D U P A 1
C52 C 0.2337(3) 0.8831(10) 0.1046(4) 0.074(3) Uani 0.504(6) 1 d D U P A 1
H52 H 0.232264 0.921559 0.076689 0.088 Uiso 0.504(6) 1 calc R U P A 1
C53 C 0.2414(3) 0.9146(13) 0.1830(4) 0.089(4) Uani 0.504(6) 1 d D U P A 1
H53A H 0.247344 0.990244 0.206418 0.133 Uiso 0.504(6) 1 calc R U P A 1
H53B H 0.219391 0.879347 0.172525 0.133 Uiso 0.504(6) 1 calc R U P A 1
H53C H 0.257660 0.839847 0.198475 0.133 Uiso 0.504(6) 1 calc R U P A 1
C54 C 0.2482(5) 1.1147(11) 0.1405(6) 0.091(4) Uani 0.504(6) 1 d D U P A 1
H54A H 0.253116 1.158003 0.170953 0.137 Uiso 0.504(6) 1 calc R U P A 1
H54B H 0.267397 1.124591 0.137732 0.137 Uiso 0.504(6) 1 calc R U P A 1
H54C H 0.228994 1.160079 0.112675 0.137 Uiso 0.504(6) 1 calc R U P A 1
O13 O 0.2782(5) 1.159(3) 0.2826(8) 0.166(10) Uani 0.295(13) 1 d D U P B 1
H13A H 0.285300 1.223961 0.304375 0.248 Uiso 0.295(13) 1 d DR U P B 1
H13B H 0.277933 1.086882 0.296611 0.248 Uiso 0.295(13) 1 d DR U P B 1
O9B O 0.2109(3) 1.2989(15) 0.2031(4) 0.222(7) Uani 0.496(6) 1 d D U P A 2
N5B N 0.2406(3) 1.1719(10) 0.1821(5) 0.174(6) Uani 0.496(6) 1 d D U P A 2
C52B C 0.2127(3) 1.2332(15) 0.1709(5) 0.201(8) Uani 0.496(6) 1 d D U P A 2
H52B H 0.193877 1.227939 0.138478 0.241 Uiso 0.496(6) 1 calc R U P A 2
C53B C 0.2638(4) 1.200(2) 0.2339(6) 0.216(9) Uani 0.496(6) 1 d D U P A 2
H53D H 0.285242 1.157493 0.244802 0.323 Uiso 0.496(6) 1 calc R U P A 2
H53E H 0.266688 1.300604 0.239152 0.323 Uiso 0.496(6) 1 calc R U P A 2
H53F H 0.255220 1.161730 0.252676 0.323 Uiso 0.496(6) 1 calc R U P A 2
C54B C 0.2486(6) 1.0944(18) 0.1525(7) 0.149(8) Uani 0.496(6) 1 d D U P A 2
H54D H 0.271682 1.063398 0.172563 0.223 Uiso 0.496(6) 1 calc R U P A 2
H54E H 0.234016 1.013569 0.138819 0.223 Uiso 0.496(6) 1 calc R U P A 2
H54F H 0.245665 1.152981 0.125874 0.223 Uiso 0.496(6) 1 calc R U P A 2
O12 O 0.2243(4) 0.7964(14) 0.0848(5) 0.101(4) Uani 0.496(6) 1 d D U P A 2
H12A H 0.218(2) 0.841(5) 0.0579(15) 0.152 Uiso 0.496(6) 1 d D U P A 2
H12B H 0.2057(11) 0.796(16) 0.084(2) 0.152 Uiso 0.496(6) 1 d D U P A 2
O10 O -0.0176(4) 1.0869(10) 0.2004(4) 0.130(4) Uani 0.5 1 d D U P C -1
N6 N -0.0002(9) 0.9020(8) 0.2507(6) 0.078(2) Uani 0.5 1 d D U P C -1
C55 C -0.0113(8) 0.9597(14) 0.2081(7) 0.092(5) Uani 0.5 1 d D U P C -1
H55 H -0.014668 0.902944 0.181962 0.111 Uiso 0.5 1 calc R U P C -1
C56 C 0.0041(11) 0.7532(9) 0.2538(11) 0.107(6) Uani 0.5 1 d D U P C -1
H56A H -0.017680 0.708275 0.236933 0.160 Uiso 0.5 1 calc R U P C -1
H56B H 0.016797 0.725049 0.288241 0.160 Uiso 0.5 1 calc R U P C -1
H56C H 0.015937 0.725597 0.238494 0.160 Uiso 0.5 1 calc R U P C -1
C57 C 0.0164(9) 0.982(2) 0.2960(8) 0.124(9) Uani 0.5 1 d D U P C -1
H57A H 0.032374 1.045646 0.296235 0.186 Uiso 0.5 1 calc R U P C -1
H57B H 0.027915 0.919361 0.323967 0.186 Uiso 0.5 1 calc R U P C -1
H57C H -0.000108 1.035959 0.298081 0.186 Uiso 0.5 1 calc R U P C -1
O11 O 0.1701(4) 1.1535(13) 0.1596(5) 0.178(5) Uani 0.5 1 d D U P D 1
N7 N 0.1444(4) 0.9986(15) 0.0982(5) 0.150(4) Uani 0.5 1 d D U P D 1
C58 C 0.1668(4) 1.0933(14) 0.1237(5) 0.174(6) Uani 0.5 1 d D U P D 1
H58 H 0.181577 1.117471 0.113993 0.208 Uiso 0.5 1 calc R U P D 1
C59 C 0.1192(5) 0.972(2) 0.1080(8) 0.166(7) Uani 0.5 1 d D U P D 1
H59A H 0.098982 0.940250 0.078049 0.250 Uiso 0.5 1 calc R U P D 1
H59B H 0.114432 1.057409 0.119420 0.250 Uiso 0.5 1 calc R U P D 1
H59C H 0.126835 0.900491 0.133249 0.250 Uiso 0.5 1 calc R U P D 1
C60 C 0.1431(6) 0.923(2) 0.0581(8) 0.163(7) Uani 0.5 1 d D U P D 1
H60A H 0.121046 0.882420 0.036859 0.245 Uiso 0.5 1 calc R U P D 1
H60B H 0.159723 0.848963 0.071553 0.245 Uiso 0.5 1 calc R U P D 1
H60C H 0.147649 0.986834 0.039075 0.245 Uiso 0.5 1 calc R U P D 1
O11B O 0.1862(3) 0.8160(12) 0.1276(4) 0.141(4) Uani 0.5 1 d D U P E 2
N7B N 0.1346(3) 0.9012(15) 0.0789(5) 0.131(4) Uani 0.5 1 d D U P E 2
C58B C 0.1599(4) 0.8608(19) 0.1216(5) 0.139(5) Uani 0.5 1 d D U P E 2
H58B H 0.158081 0.865916 0.149104 0.167 Uiso 0.5 1 calc R U P E 2
C59B C 0.1358(5) 0.867(2) 0.0365(6) 0.152(6) Uani 0.5 1 d D U P E 2
H59D H 0.121169 0.788127 0.019368 0.228 Uiso 0.5 1 calc R U P E 2
H59E H 0.158484 0.843125 0.047034 0.228 Uiso 0.5 1 calc R U P E 2
H59F H 0.128388 0.947120 0.014501 0.228 Uiso 0.5 1 calc R U P E 2
C60B C 0.1047(4) 0.968(2) 0.0705(7) 0.151(6) Uani 0.5 1 d D U P E 2
H60D H 0.091099 0.999377 0.036454 0.226 Uiso 0.5 1 calc R U P E 2
H60E H 0.110879 1.048025 0.092333 0.226 Uiso 0.5 1 calc R U P E 2
H60F H 0.092121 0.902003 0.076970 0.226 Uiso 0.5 1 calc R U P E 2
S6 S -0.04225(10) 0.8053(6) 0.05029(17) 0.0574(16) Uani 0.430(8) 1 d D U P F 1
C47 C -0.0454(5) 0.9550(16) 0.0783(6) 0.121(7) Uani 0.430(8) 1 d D U P F 1
H47A H -0.043967 1.037422 0.062040 0.182 Uiso 0.430(8) 1 calc R U P F 1
H47B H -0.027330 0.956173 0.112876 0.182 Uiso 0.430(8) 1 calc R U P F 1
H47C H -0.066673 0.954692 0.075699 0.182 Uiso 0.430(8) 1 calc R U P F 1
S6B S -0.04789(7) 0.8506(3) 0.06688(15) 0.0526(11) Uani 0.570(8) 1 d D U P F 2
C47B C -0.0317(3) 0.8388(15) 0.0296(4) 0.105(4) Uani 0.570(8) 1 d D U P F 2
H47D H -0.040116 0.754788 0.009564 0.157 Uiso 0.570(8) 1 calc R U P F 2
H47E H -0.007488 0.835025 0.050237 0.157 Uiso 0.570(8) 1 calc R U P F 2
H47F H -0.038540 0.920227 0.008228 0.157 Uiso 0.570(8) 1 calc R U P F 2
S1 S 0.03524(4) 0.6926(2) 0.01989(5) 0.0824(6) Uani 1 1 d . . . . .
S2 S 0.13205(3) 0.58622(14) 0.20883(4) 0.0509(3) Uani 1 1 d D . . . .
S3 S 0.05673(4) 1.13654(13) 0.12472(4) 0.0572(4) Uani 1 1 d . . . . .
S4 S 0.08919(3) 0.80449(12) 0.27679(4) 0.0484(3) Uani 1 1 d . . . . .
S5 S 0.03757(3) 0.45806(17) 0.19786(6) 0.0739(5) Uani 1 1 d . . . . .


_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
C1 O2 1.243(4) . ?
C1 O1 1.264(4) . ?
C1 C2 1.497(5) . ?
C1 Eu1 3.044(3) 7 ?
C2 C7 1.386(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 C8 1.497(5) . ?
C6 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.378(6) . ?
C8 C13 1.384(5) . ?
C9 C10 1.399(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(5) . ?
C10 S1 1.763(4) . ?
C11 C12 1.405(5) . ?
C11 C16 1.496(5) . ?
C12 C13 1.395(5) . ?
C12 S2 1.769(4) . ?
C13 H13 0.9500 . ?
C14 S1 1.753(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 S2 1.795(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N1 1.337(5) . ?
C16 N3 1.339(4) . ?
C17 O4 1.258(4) . ?
C17 O3 1.266(4) . ?
C17 C18 1.505(5) . ?
C18 C23 1.385(5) . ?
C18 C19 1.392(5) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C24 1.495(5) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.392(5) . ?
C24 C25 1.401(5) . ?
C25 C26 1.398(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(5) . ?
C26 S3 1.767(4) . ?
C27 C28 1.397(5) . ?
C27 C32 1.504(5) . ?
C28 C29 1.397(5) . ?
C28 S4 1.773(4) . ?
C29 H29 0.9500 . ?
C30 S3 1.753(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 S4 1.790(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N2 1.336(4) . ?
C32 N1 1.341(4) . ?
C33 O6 1.263(4) . ?
C33 O5 1.268(4) . ?
C33 C34 1.497(5) . ?
C33 Eu1 2.876(4) 3_445 ?
C34 C39 1.373(6) . ?
C34 C35 1.386(6) . ?
C35 C36 1.393(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(5) . ?
C37 C40 1.501(5) . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.386(5) . ?
C40 C45 1.388(5) . ?
C41 C42 1.392(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(5) . ?
C42 S5 1.768(4) . ?
C43 C44 1.392(5) . ?
C43 C48 1.497(5) . ?
C44 C45 1.396(5) . ?
C44 S6 1.801(5) . ?
C44 S6B 1.807(5) . ?
C45 H45 0.9500 . ?
C46 S5 1.728(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 N2 1.334(4) . ?
C48 N3 1.340(4) . ?
Eu1 O1 2.340(2) . ?
Eu1 O3 2.348(2) 6_575 ?
Eu1 O2 2.408(3) 7 ?
Eu1 O4 2.423(2) 4_535 ?
Eu1 O8 2.457(3) . ?
Eu1 O7 2.466(3) . ?
Eu1 O5 2.470(3) 3 ?
Eu1 O6 2.536(2) 3 ?
Eu1 O1 2.960(3) 7 ?
Eu1 Eu1 4.1333(7) 7 ?
O7 H7A 0.825(19) . ?
O7 H7B 0.825(19) . ?
O8 C49 1.240(4) . ?
N4 C49 1.306(5) . ?
N4 C50 1.446(6) . ?
N4 C51 1.469(6) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O9 C52 1.254(8) . ?
N5 C52 1.307(8) . ?
N5 C53 1.448(8) . ?
N5 C54 1.483(9) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O13 H13A 0.8642 . ?
O13 H13B 0.8406 . ?
O9B C52B 1.269(9) . ?
N5B C52B 1.323(9) . ?
N5B C54B 1.430(10) . ?
N5B C53B 1.460(9) . ?
C52B H52B 0.9500 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
O12 H12A 0.872(18) . ?
O12 H12B 0.88(2) . ?
O10 C55 1.257(9) . ?
N6 C55 1.310(9) . ?
N6 C56 1.446(8) . ?
N6 C57 1.462(10) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O11 C58 1.239(9) . ?
N7 C58 1.309(9) . ?
N7 C59 1.441(9) . ?
N7 C60 1.469(10) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O11B C58B 1.251(9) . ?
N7B C58B 1.314(9) . ?
N7B C59B 1.451(9) . ?
N7B C60B 1.462(9) . ?
C58B H58B 0.9500 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
S6 C47 1.760(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
S6B C47B 1.770(11) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 122.2(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 119.6(3) . . ?
O2 C1 Eu1 48.52(17) . 7 ?
O1 C1 Eu1 74.18(19) . 7 ?
C2 C1 Eu1 164.2(2) . 7 ?
C7 C2 C3 118.9(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 119.7(3) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C8 120.3(4) . . ?
C6 C5 C8 120.5(4) . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C13 119.9(4) . . ?
C9 C8 C5 120.8(4) . . ?
C13 C8 C5 119.3(4) . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 S1 122.8(3) . . ?
C11 C10 S1 117.8(3) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 C16 121.6(3) . . ?
C12 C11 C16 118.9(3) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 S2 121.9(3) . . ?
C11 C12 S2 118.3(3) . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 N3 125.3(3) . . ?
N1 C16 C11 116.9(3) . . ?
N3 C16 C11 117.7(3) . . ?
O4 C17 O3 125.4(3) . . ?
O4 C17 C18 119.1(3) . . ?
O3 C17 C18 115.5(3) . . ?
C23 C18 C19 117.9(3) . . ?
C23 C18 C17 122.2(3) . . ?
C19 C18 C17 119.9(3) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 C24 123.6(3) . . ?
C20 C21 C24 118.6(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C18 C23 C22 121.5(3) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C29 C24 C25 119.7(3) . . ?
C29 C24 C21 118.7(3) . . ?
C25 C24 C21 121.6(3) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 S3 124.0(3) . . ?
C27 C26 S3 116.2(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 C32 119.3(3) . . ?
C26 C27 C32 120.4(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 S4 123.3(3) . . ?
C27 C28 S4 116.9(3) . . ?
C24 C29 C28 120.6(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
S3 C30 H30A 109.5 . . ?
S3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S4 C31 H31A 109.5 . . ?
S4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 N1 125.6(3) . . ?
N2 C32 C27 119.4(3) . . ?
N1 C32 C27 114.9(3) . . ?
O6 C33 O5 120.2(3) . . ?
O6 C33 C34 120.6(3) . . ?
O5 C33 C34 119.2(3) . . ?
O6 C33 Eu1 61.77(18) . 3_445 ?
O5 C33 Eu1 58.80(18) . 3_445 ?
C34 C33 Eu1 174.0(3) . 3_445 ?
C39 C34 C35 118.0(4) . . ?
C39 C34 C33 122.8(4) . . ?
C35 C34 C33 119.2(4) . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 121.1(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 C40 122.3(4) . . ?
C36 C37 C40 120.3(4) . . ?
C37 C38 C39 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 121.0(4) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C45 118.0(4) . . ?
C41 C40 C37 120.6(4) . . ?
C45 C40 C37 121.4(4) . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 120.5(4) . . ?
C41 C42 S5 122.7(3) . . ?
C43 C42 S5 116.8(3) . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 C48 122.5(3) . . ?
C42 C43 C48 118.9(3) . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 S6 116.0(3) . . ?
C45 C44 S6 121.2(3) . . ?
C43 C44 S6B 123.8(3) . . ?
C45 C44 S6B 115.2(3) . . ?
C40 C45 C44 121.6(4) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
S5 C46 H46A 109.5 . . ?
S5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C48 N3 126.0(3) . . ?
N2 C48 C43 118.4(3) . . ?
N3 C48 C43 115.5(3) . . ?
O1 Eu1 O3 75.64(9) . 6_575 ?
O1 Eu1 O2 125.03(9) . 7 ?
O3 Eu1 O2 80.22(10) 6_575 7 ?
O1 Eu1 O4 78.37(9) . 4_535 ?
O3 Eu1 O4 130.69(8) 6_575 4_535 ?
O2 Eu1 O4 81.56(10) 7 4_535 ?
O1 Eu1 O8 80.02(9) . . ?
O3 Eu1 O8 138.91(9) 6_575 . ?
O2 Eu1 O8 140.58(10) 7 . ?
O4 Eu1 O8 74.12(9) 4_535 . ?
O1 Eu1 O7 81.71(10) . . ?
O3 Eu1 O7 75.82(9) 6_575 . ?
O2 Eu1 O7 137.73(10) 7 . ?
O4 Eu1 O7 139.81(9) 4_535 . ?
O8 Eu1 O7 68.24(9) . . ?
O1 Eu1 O5 153.04(8) . 3 ?
O3 Eu1 O5 131.27(8) 6_575 3 ?
O2 Eu1 O5 69.75(9) 7 3 ?
O4 Eu1 O5 82.46(8) 4_535 3 ?
O8 Eu1 O5 76.59(9) . 3 ?
O7 Eu1 O5 101.61(10) . 3 ?
O1 Eu1 O6 148.66(8) . 3 ?
O3 Eu1 O6 83.08(8) 6_575 3 ?
O2 Eu1 O6 72.15(9) 7 3 ?
O4 Eu1 O6 132.72(8) 4_535 3 ?
O8 Eu1 O6 102.60(9) . 3 ?
O7 Eu1 O6 70.82(10) . 3 ?
O5 Eu1 O6 51.97(8) 3 3 ?
O1 Eu1 C33 167.85(9) . 3 ?
O3 Eu1 C33 106.81(10) 6_575 3 ?
O2 Eu1 C33 66.96(10) 7 3 ?
O4 Eu1 C33 107.28(10) 4_535 3 ?
O8 Eu1 C33 91.07(10) . 3 ?
O7 Eu1 C33 87.33(11) . 3 ?
O5 Eu1 C33 26.04(9) 3 3 ?
O6 Eu1 C33 26.04(9) 3 3 ?
O1 Eu1 O1 78.16(8) . 7 ?
O3 Eu1 O1 66.37(8) 6_575 7 ?
O2 Eu1 O1 46.89(8) 7 7 ?
O4 Eu1 O1 67.72(8) 4_535 7 ?
O8 Eu1 O1 138.98(8) . 7 ?
O7 Eu1 O1 140.43(9) . 7 ?
O5 Eu1 O1 111.72(8) 3 7 ?
O6 Eu1 O1 114.02(8) 3 7 ?
C33 Eu1 O1 113.85(9) 3 7 ?
O1 Eu1 C1 102.40(9) . 7 ?
O3 Eu1 C1 73.85(9) 6_575 7 ?
O2 Eu1 C1 22.76(9) 7 7 ?
O4 Eu1 C1 71.84(9) 4_535 7 ?
O8 Eu1 C1 144.52(9) . 7 ?
O7 Eu1 C1 147.18(9) . 7 ?
O5 Eu1 C1 89.27(10) 3 7 ?
O6 Eu1 C1 93.26(9) 3 7 ?
C33 Eu1 C1 89.66(10) 3 7 ?
O1 Eu1 C1 24.27(8) 7 7 ?
O1 Eu1 Eu1 44.51(6) . 7 ?
O3 Eu1 Eu1 64.69(6) 6_575 7 ?
O2 Eu1 Eu1 80.53(7) 7 7 ?
O4 Eu1 Eu1 67.32(6) 4_535 7 ?
O8 Eu1 Eu1 116.25(7) . 7 ?
O7 Eu1 Eu1 118.07(8) . 7 ?
O5 Eu1 Eu1 140.32(7) 3 7 ?
O6 Eu1 Eu1 140.81(6) 3 7 ?
C33 Eu1 Eu1 147.47(7) 3 7 ?
O1 Eu1 Eu1 33.65(5) 7 7 ?
C1 Eu1 Eu1 57.89(7) 7 7 ?
C16 N1 C32 114.6(3) . . ?
C48 N2 C32 114.2(3) . . ?
C16 N3 C48 114.2(3) . . ?
C1 O1 Eu1 175.7(2) . . ?
C1 O1 Eu1 81.6(2) . 7 ?
Eu1 O1 Eu1 101.84(8) . 7 ?
C1 O2 Eu1 108.7(2) . 7 ?
C17 O3 Eu1 141.9(2) . 6_576 ?
C17 O4 Eu1 135.6(2) . 4_565 ?
C33 O5 Eu1 95.2(2) . 3_445 ?
C33 O6 Eu1 92.2(2) . 3_445 ?
Eu1 O7 H7A 126(3) . . ?
Eu1 O7 H7B 127(3) . . ?
H7A O7 H7B 108(4) . . ?
C49 O8 Eu1 132.9(3) . . ?
C49 N4 C50 120.4(4) . . ?
C49 N4 C51 121.7(4) . . ?
C50 N4 C51 117.7(4) . . ?
O8 C49 N4 124.6(4) . . ?
O8 C49 H49 117.7 . . ?
N4 C49 H49 117.7 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 N5 C53 120.7(8) . . ?
C52 N5 C54 122.1(8) . . ?
C53 N5 C54 117.1(8) . . ?
O9 C52 N5 123.4(8) . . ?
O9 C52 H52 118.3 . . ?
N5 C52 H52 118.3 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H13A O13 H13B 105.5 . . ?
C52B N5B C54B 130.9(11) . . ?
C52B N5B C53B 105.0(8) . . ?
C54B N5B C53B 124.1(11) . . ?
O9B C52B N5B 120.8(9) . . ?
O9B C52B H52B 119.6 . . ?
N5B C52B H52B 119.6 . . ?
N5B C53B H53D 109.5 . . ?
N5B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
N5B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
N5B C54B H54D 109.5 . . ?
N5B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
N5B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
H12A O12 H12B 101(3) . . ?
C55 N6 C56 117.2(12) . . ?
C55 N6 C57 122.0(11) . . ?
C56 N6 C57 118.5(11) . . ?
O10 C55 N6 122.8(10) . . ?
O10 C55 H55 118.6 . . ?
N6 C55 H55 118.6 . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C57 H57A 109.5 . . ?
N6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 N7 C59 119.1(10) . . ?
C58 N7 C60 122.4(11) . . ?
C59 N7 C60 118.4(10) . . ?
O11 C58 N7 124.4(10) . . ?
O11 C58 H58 117.8 . . ?
N7 C58 H58 117.8 . . ?
N7 C59 H59A 109.5 . . ?
N7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 H60A 109.5 . . ?
N7 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N7 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58B N7B C59B 116.6(10) . . ?
C58B N7B C60B 125.5(11) . . ?
C59B N7B C60B 117.7(10) . . ?
O11B C58B N7B 123.0(9) . . ?
O11B C58B H58B 118.5 . . ?
N7B C58B H58B 118.5 . . ?
N7B C59B H59D 109.5 . . ?
N7B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
N7B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
N7B C60B H60D 109.5 . . ?
N7B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
N7B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C47 S6 C44 98.2(7) . . ?
S6 C47 H47A 109.5 . . ?
S6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47B S6B C44 101.0(5) . . ?
S6B C47B H47D 109.5 . . ?
S6B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
S6B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C14 S1 C10 104.8(3) . . ?
C12 S2 C15 103.2(2) . . ?
C30 S3 C26 104.7(2) . . ?
C28 S4 C31 105.0(2) . . ?
C46 S5 C42 105.4(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
O2 C1 C2 C7 167.4(4) . . . . ?
O1 C1 C2 C7 -13.6(5) . . . . ?
Eu1 C1 C2 C7 -162.4(7) 7 . . . ?
O2 C1 C2 C3 -12.4(5) . . . . ?
O1 C1 C2 C3 166.7(4) . . . . ?
Eu1 C1 C2 C3 17.8(11) 7 . . . ?
C7 C2 C3 C4 1.3(6) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 C8 180.0(4) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C8 C5 C6 C7 -179.3(4) . . . . ?
C3 C2 C7 C6 -0.6(6) . . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
C5 C6 C7 C2 -0.7(7) . . . . ?
C4 C5 C8 C9 -55.9(6) . . . . ?
C6 C5 C8 C9 124.9(5) . . . . ?
C4 C5 C8 C13 123.8(5) . . . . ?
C6 C5 C8 C13 -55.4(6) . . . . ?
C13 C8 C9 C10 1.5(7) . . . . ?
C5 C8 C9 C10 -178.8(4) . . . . ?
C8 C9 C10 C11 -1.5(7) . . . . ?
C8 C9 C10 S1 175.8(4) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
S1 C10 C11 C12 -177.9(3) . . . . ?
C9 C10 C11 C16 -178.8(4) . . . . ?
S1 C10 C11 C16 3.8(5) . . . . ?
C10 C11 C12 C13 2.3(6) . . . . ?
C16 C11 C12 C13 -179.3(4) . . . . ?
C10 C11 C12 S2 -173.6(3) . . . . ?
C16 C11 C12 S2 4.8(5) . . . . ?
C9 C8 C13 C12 0.4(7) . . . . ?
C5 C8 C13 C12 -179.3(4) . . . . ?
C11 C12 C13 C8 -2.3(6) . . . . ?
S2 C12 C13 C8 173.4(3) . . . . ?
C10 C11 C16 N1 -120.0(4) . . . . ?
C12 C11 C16 N1 61.7(5) . . . . ?
C10 C11 C16 N3 62.6(5) . . . . ?
C12 C11 C16 N3 -115.8(4) . . . . ?
O4 C17 C18 C23 -4.5(5) . . . . ?
O3 C17 C18 C23 175.5(3) . . . . ?
O4 C17 C18 C19 178.5(3) . . . . ?
O3 C17 C18 C19 -1.5(5) . . . . ?
C23 C18 C19 C20 -1.7(6) . . . . ?
C17 C18 C19 C20 175.5(3) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C22 2.6(6) . . . . ?
C19 C20 C21 C24 -178.7(4) . . . . ?
C20 C21 C22 C23 -2.5(6) . . . . ?
C24 C21 C22 C23 178.8(4) . . . . ?
C19 C18 C23 C22 1.7(6) . . . . ?
C17 C18 C23 C22 -175.4(4) . . . . ?
C21 C22 C23 C18 0.4(6) . . . . ?
C22 C21 C24 C29 -135.5(4) . . . . ?
C20 C21 C24 C29 45.9(5) . . . . ?
C22 C21 C24 C25 47.8(6) . . . . ?
C20 C21 C24 C25 -130.8(4) . . . . ?
C29 C24 C25 C26 -2.7(6) . . . . ?
C21 C24 C25 C26 173.9(4) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C24 C25 C26 S3 178.9(3) . . . . ?
C25 C26 C27 C28 3.7(6) . . . . ?
S3 C26 C27 C28 -175.2(3) . . . . ?
C25 C26 C27 C32 -170.4(4) . . . . ?
S3 C26 C27 C32 10.7(5) . . . . ?
C26 C27 C28 C29 -5.0(6) . . . . ?
C32 C27 C28 C29 169.3(4) . . . . ?
C26 C27 C28 S4 179.7(3) . . . . ?
C32 C27 C28 S4 -6.1(5) . . . . ?
C25 C24 C29 C28 1.5(6) . . . . ?
C21 C24 C29 C28 -175.3(4) . . . . ?
C27 C28 C29 C24 2.4(6) . . . . ?
S4 C28 C29 C24 177.4(3) . . . . ?
C28 C27 C32 N2 74.8(5) . . . . ?
C26 C27 C32 N2 -111.0(4) . . . . ?
C28 C27 C32 N1 -101.7(4) . . . . ?
C26 C27 C32 N1 72.5(5) . . . . ?
O6 C33 C34 C39 26.6(6) . . . . ?
O5 C33 C34 C39 -152.7(4) . . . . ?
O6 C33 C34 C35 -155.4(4) . . . . ?
O5 C33 C34 C35 25.3(6) . . . . ?
C39 C34 C35 C36 0.3(7) . . . . ?
C33 C34 C35 C36 -177.8(4) . . . . ?
C34 C35 C36 C37 2.3(8) . . . . ?
C35 C36 C37 C38 -2.7(8) . . . . ?
C35 C36 C37 C40 179.6(4) . . . . ?
C36 C37 C38 C39 0.6(7) . . . . ?
C40 C37 C38 C39 178.2(4) . . . . ?
C35 C34 C39 C38 -2.5(7) . . . . ?
C33 C34 C39 C38 175.6(4) . . . . ?
C37 C38 C39 C34 2.1(7) . . . . ?
C38 C37 C40 C41 163.6(4) . . . . ?
C36 C37 C40 C41 -18.8(6) . . . . ?
C38 C37 C40 C45 -19.2(6) . . . . ?
C36 C37 C40 C45 158.4(5) . . . . ?
C45 C40 C41 C42 -3.6(6) . . . . ?
C37 C40 C41 C42 173.6(4) . . . . ?
C40 C41 C42 C43 0.5(6) . . . . ?
C40 C41 C42 S5 -178.9(3) . . . . ?
C41 C42 C43 C44 2.5(6) . . . . ?
S5 C42 C43 C44 -178.1(3) . . . . ?
C41 C42 C43 C48 -175.9(3) . . . . ?
S5 C42 C43 C48 3.6(5) . . . . ?
C42 C43 C44 C45 -2.4(6) . . . . ?
C48 C43 C44 C45 176.0(4) . . . . ?
C42 C43 C44 S6 -163.7(4) . . . . ?
C48 C43 C44 S6 14.6(6) . . . . ?
C42 C43 C44 S6B 166.2(4) . . . . ?
C48 C43 C44 S6B -15.5(6) . . . . ?
C41 C40 C45 C44 3.7(6) . . . . ?
C37 C40 C45 C44 -173.5(4) . . . . ?
C43 C44 C45 C40 -0.8(7) . . . . ?
S6 C44 C45 C40 159.5(5) . . . . ?
S6B C44 C45 C40 -170.3(4) . . . . ?
C44 C43 C48 N2 78.1(5) . . . . ?
C42 C43 C48 N2 -103.6(4) . . . . ?
C44 C43 C48 N3 -105.3(4) . . . . ?
C42 C43 C48 N3 73.0(4) . . . . ?
N3 C16 N1 C32 -0.8(6) . . . . ?
C11 C16 N1 C32 -178.1(3) . . . . ?
N2 C32 N1 C16 -0.1(6) . . . . ?
C27 C32 N1 C16 176.2(3) . . . . ?
N3 C48 N2 C32 -1.9(5) . . . . ?
C43 C48 N2 C32 174.3(3) . . . . ?
N1 C32 N2 C48 1.3(5) . . . . ?
C27 C32 N2 C48 -174.8(3) . . . . ?
N1 C16 N3 C48 0.4(6) . . . . ?
C11 C16 N3 C48 177.6(3) . . . . ?
N2 C48 N3 C16 1.1(6) . . . . ?
C43 C48 N3 C16 -175.1(3) . . . . ?
O2 C1 O1 Eu1 7.4(3) . . . 7 ?
C2 C1 O1 Eu1 -171.6(3) . . . 7 ?
O1 C1 O2 Eu1 -9.6(4) . . . 7 ?
C2 C1 O2 Eu1 169.5(3) . . . 7 ?
O4 C17 O3 Eu1 25.7(6) . . . 6_576 ?
C18 C17 O3 Eu1 -154.3(3) . . . 6_576 ?
O3 C17 O4 Eu1 5.5(6) . . . 4_565 ?
C18 C17 O4 Eu1 -174.5(2) . . . 4_565 ?
O6 C33 O5 Eu1 7.3(4) . . . 3_445 ?
C34 C33 O5 Eu1 -173.4(3) . . . 3_445 ?
O5 C33 O6 Eu1 -7.1(4) . . . 3_445 ?
C34 C33 O6 Eu1 173.6(3) . . . 3_445 ?
Eu1 O8 C49 N4 170.2(3) . . . . ?
C50 N4 C49 O8 -0.9(8) . . . . ?
C51 N4 C49 O8 -176.1(5) . . . . ?
C53 N5 C52 O9 -4(2) . . . . ?
C54 N5 C52 O9 177.9(16) . . . . ?
C54B N5B C52B O9B -179.3(4) . . . . ?
C53B N5B C52B O9B 0.1(3) . . . . ?
C56 N6 C55 O10 176(3) . . . . ?
C57 N6 C55 O10 -22(6) . . . . ?
C59 N7 C58 O11 8(3) . . . . ?
C60 N7 C58 O11 -175.4(19) . . . . ?
C59B N7B C58B O11B 12(3) . . . . ?
C60B N7B C58B O11B -173.0(18) . . . . ?
C43 C44 S6 C47 -100.4(8) . . . . ?
C45 C44 S6 C47 98.5(8) . . . . ?
C43 C44 S6B C47B 69.5(6) . . . . ?
C45 C44 S6B C47B -121.4(6) . . . . ?
C9 C10 S1 C14 -0.8(6) . . . . ?
C11 C10 S1 C14 176.5(5) . . . . ?
C13 C12 S2 C15 -12.3(4) . . . . ?
C11 C12 S2 C15 163.5(4) . . . . ?
C25 C26 S3 C30 9.0(5) . . . . ?
C27 C26 S3 C30 -172.2(4) . . . . ?
C29 C28 S4 C31 18.7(4) . . . . ?
C27 C28 S4 C31 -166.2(3) . . . . ?
C41 C42 S5 C46 -15.7(5) . . . . ?
C43 C42 S5 C46 164.8(5) . . . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_HYH_33Triazene_6SMe_Eu_HgCl2_ethanol_0m
_database_code_depnum_ccdc_archive 'CCDC 1888674'
loop_
_audit_author_name
_audit_author_address
'Jun He'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-01-04 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H43.97 Eu N3 O8 S6, 0.44(Cl2 Hg), 2.61(C2 H6 O)'
_chemical_formula_sum            'C55.22 H59.63 Cl0.88 Eu Hg0.44 N3 O10.61 S6'
_chemical_formula_weight         1398.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   47.818(3)
_cell_length_b                   9.5341(6)
_cell_length_c                   32.3065(17)
_cell_angle_alpha                90
_cell_angle_beta                 122.338(3)
_cell_angle_gamma                90
_cell_volume                     12444.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9008
_cell_measurement_theta_min      4.8435
_cell_measurement_theta_max      74.5018

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             5647
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.790
_shelx_estimated_absorpt_T_min   0.157
_shelx_estimated_absorpt_T_max   0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4482
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66776
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         74.607
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12590
_reflns_number_gt                12247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev924 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A methyl thioether unit is disordered by rotation of the methyl group. 
The geometries of the two units were restrained to be similar to that 
of another not disordered thioether group. Uij components of ADPs for 
disordered atoms closer to each other than 2.0 Angstrom were restrained 
to be similar. Subject to these conditions the occupancy ratio refined 
to 0.627(12) to 0.373(12). 

Voids between the MOF-framework are occupied by HgCl2 fragments and by 
ethanol molecules that are disordered with each other. The highest 
occupied HgCl2 unit (Hg1, Cl1, Cl2) is found nearby sulfur atom S3 
(ca. 3.1 Angstrom Hg...S distance). This HgCl2 unit is close to linear 
(159.7(3) degree angle) and close to symmetric (Hg-Cl distances are 
2.267(5) and 2.266(6). It was refined as disordered with three ethanol 
moieties (all weakly H bonded to nitrogen atom N3), and with another 
much less occupied HgCl2 fragment. 
The second most prevalent HgCl2 unit (Hg2, Cl3, Cl4) is disordered 
around a two fold axis and shares a site with an ethanol molecule 
that is also disordered around the two fold axis. It's geometry 
features a close to 90 degree angle (90.6(9)), and Hg-Cl distances 
differ (2.76(3) and 2.27(2)), but these values are unreliable to its 
low occupancy and the disorder. 
The least occupied HgCl2 unit that is resolved is in proximity to 
an Eu-coordinated ethanol oxygen atom (O8...Hg3 = 2.66 Angstrom). 
The Hg atom shares a site with an oxygen atom of a more prevalent 
solvate ethanol molecule. It's geometry also features a close to 
90 degree angle but these values are unreliable to its low 
occupancy, the disorder and restraints applied (see below). 
All ethanol molecules were restrained to have similar geometries 
(including the not disordered Eu-coordinated molecule). The 
close to linear HgCl2 units (Hg1, Hg1B) were restrained to have 
similar geometries and Hg-Cl bond distances were restrained to be 
similar. ADPs of Hg1B, Cl1B and Cl2B were constrained to be identical. 
The angled HgCl2 units were restrained to have similar geometries to 
each other. Uij components of ADPs of all disordered ethanol and HgCl2 
units closer to each other than 2.0 Angstrom were restrained to be 
similar. Subject to these conditions the occupancy rates of the HgCl2 
units refined to 0.2900(14) (Hg1), 0.0308(10) (Hg1B), 2 times 
0.0873(13) (two copies of Hg2 around the two fold axis) and 0.0312(15) 
(Hg3). Occupancy ratios of disordered ethanol molecules refined to 
values between 0.674(7) (disordered with Hg3), two times 0.316(9) 
(two molecules disordered around two fold axis and disordered with 
Hg2) and 0.172(9) (the least occupied one of the three ethanol 
molecules disordered with Hg1).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+48.4208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12590
_refine_ls_number_parameters     950
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.11430(2) 0.98954(9) 0.12872(3) 0.0510(3) Uani 0.2900(14) 1 d D U P A 1
Cl1 Cl 0.0843(2) 0.9478(7) 0.04694(19) 0.102(2) Uani 0.2900(14) 1 d D U P A 1
Cl2 Cl 0.15764(12) 1.0502(7) 0.2038(2) 0.0755(15) Uani 0.2900(14) 1 d D U P A 1
O12 O 0.1392(6) 0.920(2) 0.1569(9) 0.082(5) Uani 0.210(9) 1 d D U P B 2
H12 H 0.119605 0.901742 0.148133 0.122 Uiso 0.210(9) 1 d R U P B 2
C57 C 0.1470(10) 1.054(3) 0.1766(15) 0.071(4) Uani 0.210(9) 1 d D U P B 2
H57A H 0.158287 1.046174 0.212691 0.086 Uiso 0.210(9) 1 calc R U P B 2
H57B H 0.126126 1.106313 0.164638 0.086 Uiso 0.210(9) 1 calc R U P B 2
C58 C 0.1686(9) 1.138(4) 0.1651(13) 0.087(6) Uani 0.210(9) 1 d D U P B 2
H58A H 0.179192 1.074636 0.153535 0.131 Uiso 0.210(9) 1 calc R U P B 2
H58B H 0.185606 1.186583 0.194641 0.131 Uiso 0.210(9) 1 calc R U P B 2
H58C H 0.155033 1.206534 0.139495 0.131 Uiso 0.210(9) 1 calc R U P B 2
O13 O 0.1469(7) 0.940(3) 0.1991(12) 0.097(7) Uani 0.172(9) 1 d D U P C 3
H13O H 0.126141 0.937541 0.181750 0.145 Uiso 0.172(9) 1 d R U P C 3
C59 C 0.1579(10) 0.962(4) 0.1675(14) 0.080(4) Uani 0.172(9) 1 d D U P C 3
H59A H 0.165380 1.060348 0.170628 0.096 Uiso 0.172(9) 1 calc R U P C 3
H59B H 0.139114 0.947944 0.133357 0.096 Uiso 0.172(9) 1 calc R U P C 3
C60 C 0.1856(10) 0.866(5) 0.1772(17) 0.107(13) Uani 0.172(9) 1 d D U P C 3
H60A H 0.192241 0.886370 0.153922 0.161 Uiso 0.172(9) 1 calc R U P C 3
H60B H 0.204478 0.881028 0.210697 0.161 Uiso 0.172(9) 1 calc R U P C 3
H60C H 0.178196 0.768554 0.173403 0.161 Uiso 0.172(9) 1 calc R U P C 3
O16 O 0.0977(5) 1.000(2) 0.1083(8) 0.055(4) Uani 0.238(10) 1 d D U P D 4
H16 H 0.098924 0.962343 0.132706 0.083 Uiso 0.238(10) 1 d R U P D 4
C65 C 0.1293(5) 1.033(3) 0.1185(9) 0.078(4) Uani 0.238(10) 1 d D U P D 4
H65A H 0.126878 1.096535 0.092708 0.094 Uiso 0.238(10) 1 calc R U P D 4
H65B H 0.139769 0.945294 0.116675 0.094 Uiso 0.238(10) 1 calc R U P D 4
C66 C 0.1519(7) 1.099(4) 0.1670(10) 0.084(6) Uani 0.238(10) 1 d D U P D 4
H66A H 0.171732 1.132934 0.168479 0.126 Uiso 0.238(10) 1 calc R U P D 4
H66B H 0.158170 1.029903 0.192979 0.126 Uiso 0.238(10) 1 calc R U P D 4
H66C H 0.140565 1.177984 0.171335 0.126 Uiso 0.238(10) 1 calc R U P D 4
Hg1B Hg 0.0315(2) 0.9777(8) 0.0219(3) 0.068(2) Uani 0.0308(10) 1 d D . P E -2
Cl1B Cl 0.0880(5) 0.986(5) 0.0687(19) 0.068(2) Uani 0.0308(10) 1 d D U P E -2
Cl2B Cl -0.0183(7) 1.061(4) -0.0398(14) 0.068(2) Uani 0.0308(10) 1 d D . P E -2
Hg2 Hg -0.00492(8) 0.8560(3) 0.27397(11) 0.0705(13) Uani 0.0873(13) 1 d D U P F
-1
Cl3 Cl 0.0080(5) 0.6414(18) 0.2582(9) 0.075(5) Uani 0.0873(13) 1 d D U P F -1
Cl4 Cl -0.0088(9) 0.965(3) 0.1918(10) 0.080(5) Uani 0.0873(13) 1 d D U P F -1
O11 O -0.0121(7) 1.015(2) 0.1939(8) 0.111(7) Uani 0.316(9) 1 d D U P G -2
H11 H 0.000924 0.981927 0.186429 0.167 Uiso 0.316(9) 1 d R U P G -2
C55 C -0.0038(7) 0.9476(18) 0.2381(7) 0.073(4) Uani 0.316(9) 1 d D U P G -2
H55A H -0.018541 0.986074 0.248139 0.087 Uiso 0.316(9) 1 calc R U P G -2
H55B H 0.019024 0.976590 0.263420 0.087 Uiso 0.316(9) 1 calc R U P G -2
C56 C -0.0052(8) 0.7911(18) 0.2402(7) 0.073(5) Uani 0.316(9) 1 d D U P G -2
H56A H -0.019575 0.753952 0.207001 0.110 Uiso 0.316(9) 1 calc R U P G -2
H56B H -0.014078 0.764540 0.260310 0.110 Uiso 0.316(9) 1 calc R U P G -2
H56C H 0.017120 0.752372 0.254702 0.110 Uiso 0.316(9) 1 calc R U P G -2
O9 O 0.2136(3) 0.8777(12) 0.0795(4) 0.134(4) Uani 0.674(7) 1 d D U P H 1
H9O H 0.215413 0.940545 0.062867 0.201 Uiso 0.674(7) 1 d R U P H 1
C51 C 0.1847(4) 0.9029(19) 0.0805(7) 0.169(6) Uani 0.674(7) 1 d D U P H 1
H51A H 0.182450 1.005798 0.081662 0.202 Uiso 0.674(7) 1 calc R U P H 1
H51B H 0.188869 0.864972 0.111844 0.202 Uiso 0.674(7) 1 calc R U P H 1
C52 C 0.1515(5) 0.847(2) 0.0404(7) 0.177(7) Uani 0.674(7) 1 d D U P H 1
H52A H 0.134873 0.921587 0.029633 0.266 Uiso 0.674(7) 1 calc R U P H 1
H52B H 0.145205 0.767731 0.052821 0.266 Uiso 0.674(7) 1 calc R U P H 1
H52C H 0.153021 0.816800 0.012657 0.266 Uiso 0.674(7) 1 calc R U P H 1
O10 O 0.2503(4) 0.6798(16) 0.1406(5) 0.069(3) Uani 0.674(7) 1 d D U P H 1
H10 H 0.236704 0.742570 0.123076 0.103 Uiso 0.674(7) 1 calc R U P H 1
C53 C 0.2663(3) 0.7187(15) 0.1919(4) 0.104(4) Uani 0.674(7) 1 d D U P H 1
H53A H 0.272966 0.818440 0.195469 0.125 Uiso 0.674(7) 1 calc R U P H 1
H53B H 0.286688 0.662154 0.211127 0.125 Uiso 0.674(7) 1 calc R U P H 1
C54 C 0.2452(4) 0.699(2) 0.2134(6) 0.147(6) Uani 0.674(7) 1 d D U P H 1
H54A H 0.225469 0.758125 0.195733 0.220 Uiso 0.674(7) 1 calc R U P H 1
H54B H 0.257997 0.725565 0.248071 0.220 Uiso 0.674(7) 1 calc R U P H 1
H54C H 0.238592 0.600396 0.210337 0.220 Uiso 0.674(7) 1 calc R U P H 1
Hg3 Hg 0.2521(7) 0.653(4) 0.1454(10) 0.112(6) Uani 0.0312(15) 1 d D U P I 2
Cl5 Cl 0.2074(14) 0.779(7) 0.0899(18) 0.104(7) Uani 0.0312(15) 1 d D U P I 2
Cl6 Cl 0.2276(15) 0.645(10) 0.206(2) 0.125(11) Uani 0.0312(15) 1 d D U P I 2
O15 O 0.1537(7) 0.837(3) 0.0918(9) 0.166(8) Uani 0.326(7) 1 d D U P E 2
H15 H 0.167051 0.904980 0.103116 0.249 Uiso 0.326(7) 1 d R U P H 2
C63 C 0.1213(7) 0.889(3) 0.0597(10) 0.127(6) Uani 0.326(7) 1 d D U P E 2
H63A H 0.120970 0.991758 0.063558 0.152 Uiso 0.326(7) 1 calc R U P H 2
H63B H 0.106017 0.845992 0.067957 0.152 Uiso 0.326(7) 1 calc R U P H 2
C64 C 0.1101(10) 0.855(4) 0.0079(10) 0.170(11) Uani 0.326(7) 1 d D U P E 2
H64A H 0.118162 0.761168 0.006604 0.254 Uiso 0.326(7) 1 calc R U P H 2
H64B H 0.118950 0.924264 -0.004440 0.254 Uiso 0.326(7) 1 calc R U P H 2
H64C H 0.085866 0.855755 -0.012377 0.254 Uiso 0.326(7) 1 calc R U P H 2
C1 C 0.20438(8) 0.2326(4) 0.02092(12) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.18432(8) 0.2949(4) 0.03924(12) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.15273(8) 0.2441(4) 0.02247(14) 0.0300(7) Uani 1 1 d . . . . .
H3 H 0.144360 0.166241 0.000750 0.036 Uiso 1 1 calc R U . . .
C4 C 0.13345(9) 0.3071(4) 0.03746(14) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.111806 0.272632 0.025702 0.039 Uiso 1 1 calc R U . . .
C5 C 0.14560(9) 0.4206(4) 0.06968(14) 0.0312(8) Uani 1 1 d . . . . .
C6 C 0.17764(10) 0.4671(5) 0.08770(15) 0.0363(8) Uani 1 1 d . . . . .
H6 H 0.186436 0.541943 0.110644 0.044 Uiso 1 1 calc R U . . .
C7 C 0.19679(9) 0.4056(4) 0.07258(15) 0.0317(8) Uani 1 1 d . . . . .
H7 H 0.218610 0.438816 0.084958 0.038 Uiso 1 1 calc R U . . .
C8 C 0.12475(9) 0.4934(4) 0.08443(14) 0.0339(8) Uani 1 1 d . . . . .
C9 C 0.09236(10) 0.5314(5) 0.04940(15) 0.0396(9) Uani 1 1 d . . . . .
H9 H 0.083262 0.508563 0.015934 0.047 Uiso 1 1 calc R U . . .
C10 C 0.07306(10) 0.6036(5) 0.06339(15) 0.0397(9) Uani 1 1 d . . . . .
C11 C 0.08666(8) 0.6332(4) 0.11347(14) 0.0311(8) Uani 1 1 d . . . . .
C12 C 0.11895(9) 0.5920(5) 0.14821(14) 0.0333(8) Uani 1 1 d D . . . .
C13 C 0.13804(9) 0.5236(5) 0.13366(15) 0.0377(9) Uani 1 1 d . . . . .
H13 H 0.160193 0.497610 0.157394 0.045 Uiso 1 1 calc R U . . .
C14 C 0.02925(17) 0.6375(12) -0.0359(2) 0.115(4) Uani 1 1 d . . . . .
H14A H 0.008234 0.677435 -0.061994 0.172 Uiso 1 1 calc R U . . .
H14B H 0.029990 0.537437 -0.042198 0.172 Uiso 1 1 calc R U . . .
H14C H 0.047655 0.685941 -0.034930 0.172 Uiso 1 1 calc R U . . .
C15 C 0.16887(12) 0.5008(6) 0.24136(18) 0.0553(13) Uani 1 1 d D . . . .
H15A H 0.161989 0.406696 0.227258 0.083 Uiso 1 1 calc R U . . .
H15B H 0.177097 0.497315 0.276390 0.083 Uiso 1 1 calc R U . . .
H15C H 0.186471 0.534499 0.236951 0.083 Uiso 1 1 calc R U . . .
C16 C 0.06649(8) 0.7046(4) 0.12964(13) 0.0274(7) Uani 1 1 d . . . . .
C17 C 0.20784(8) 1.5981(3) 0.41985(12) 0.0206(6) Uani 1 1 d . . . . .
C18 C 0.18422(8) 1.5042(3) 0.37803(11) 0.0216(6) Uani 1 1 d . . . . .
C19 C 0.19318(8) 1.3660(4) 0.37735(12) 0.0258(7) Uani 1 1 d . . . . .
H19 H 0.214771 1.334470 0.401423 0.031 Uiso 1 1 calc R U . . .
C20 C 0.17102(9) 1.2748(4) 0.34209(13) 0.0295(7) Uani 1 1 d . . . . .
H20 H 0.177515 1.180872 0.341718 0.035 Uiso 1 1 calc R U . . .
C21 C 0.13881(9) 1.3191(4) 0.30653(12) 0.0284(7) Uani 1 1 d . . . . .
C22 C 0.13012(9) 1.4578(4) 0.30611(13) 0.0306(8) Uani 1 1 d . . . . .
H22 H 0.108742 1.490196 0.281505 0.037 Uiso 1 1 calc R U . . .
C23 C 0.15284(9) 1.5500(4) 0.34191(14) 0.0272(7) Uani 1 1 d . . . . .
H23 H 0.146793 1.645068 0.341599 0.033 Uiso 1 1 calc R U . . .
C24 C 0.11535(9) 1.2127(4) 0.27075(13) 0.0305(8) Uani 1 1 d . . . . .
C25 C 0.09768(9) 1.2368(4) 0.22026(13) 0.0308(8) Uani 1 1 d . . . . .
H25 H 0.098693 1.326045 0.208032 0.037 Uiso 1 1 calc R U . . .
C26 C 0.07863(9) 1.1304(4) 0.18787(13) 0.0299(7) Uani 1 1 d . . . . .
C27 C 0.07685(8) 0.9999(4) 0.20601(13) 0.0261(7) Uani 1 1 d . . . . .
C28 C 0.09300(10) 0.9785(4) 0.25625(14) 0.0334(8) Uani 1 1 d . . . . .
C29 C 0.11255(11) 1.0839(4) 0.28871(14) 0.0367(9) Uani 1 1 d . . . . .
H29 H 0.123978 1.068142 0.323034 0.044 Uiso 1 1 calc R U . . .
C30 C 0.06602(16) 1.3083(6) 0.1126(2) 0.0635(14) Uani 1 1 d . . . . .
H30A H 0.059083 1.381425 0.126578 0.095 Uiso 1 1 calc R U . . .
H30B H 0.054973 1.322945 0.077176 0.095 Uiso 1 1 calc R U . . .
H30C H 0.090057 1.312941 0.127759 0.095 Uiso 1 1 calc R U . . .
C31 C 0.09919(14) 0.8364(6) 0.33761(18) 0.0553(12) Uani 1 1 d . . . . .
H31A H 0.084009 0.905679 0.337486 0.083 Uiso 1 1 calc R U . . .
H31B H 0.121998 0.870388 0.358166 0.083 Uiso 1 1 calc R U . . .
H31C H 0.096939 0.747342 0.350700 0.083 Uiso 1 1 calc R U . . .
C32 C 0.06114(8) 0.8770(4) 0.17263(12) 0.0246(7) Uani 1 1 d . . . . .
C33 C -0.17677(8) 0.1369(4) 0.06163(12) 0.0236(6) Uani 1 1 d . . . . .
C34 C -0.14860(8) 0.2306(4) 0.07190(13) 0.0284(7) Uani 1 1 d . . . . .
C35 C -0.11701(10) 0.1739(5) 0.0957(2) 0.0533(13) Uani 1 1 d . . . . .
H35 H -0.113962 0.077131 0.103949 0.064 Uiso 1 1 calc R U . . .
C36 C -0.08979(10) 0.2565(5) 0.1076(2) 0.0539(13) Uani 1 1 d . . . . .
H36 H -0.068360 0.215739 0.123433 0.065 Uiso 1 1 calc R U . . .
C37 C -0.09383(9) 0.3996(4) 0.09646(14) 0.0313(8) Uani 1 1 d . . . . .
C38 C -0.12550(9) 0.4546(4) 0.07210(16) 0.0339(8) Uani 1 1 d . . . . .
H38 H -0.128742 0.551455 0.063998 0.041 Uiso 1 1 calc R U . . .
C39 C -0.15269(9) 0.3699(4) 0.05930(15) 0.0325(8) Uani 1 1 d . . . . .
H39 H -0.174317 0.409016 0.041649 0.039 Uiso 1 1 calc R U . . .
C40 C -0.06427(8) 0.4871(4) 0.10962(14) 0.0303(8) Uani 1 1 d . . . . .
C41 C -0.03277(10) 0.4416(5) 0.14526(18) 0.0419(10) Uani 1 1 d . . . . .
H41 H -0.030339 0.359177 0.163437 0.050 Uiso 1 1 calc R U . . .
C42 C -0.00448(9) 0.5150(5) 0.15491(17) 0.0423(10) Uani 1 1 d . . . . .
C43 C -0.00789(8) 0.6378(4) 0.12930(14) 0.0297(8) Uani 1 1 d . . . . .
C44 C -0.03911(9) 0.6862(4) 0.09500(14) 0.0333(8) Uani 1 1 d D U . . .
C45 C -0.06718(9) 0.6108(4) 0.08510(15) 0.0347(8) Uani 1 1 d . . . . .
H45 H -0.088552 0.645084 0.061219 0.042 Uiso 1 1 calc R U . . .
C46 C 0.03027(16) 0.3057(11) 0.2261(3) 0.110(4) Uani 1 1 d . . . . .
H46A H 0.051932 0.265180 0.249870 0.166 Uiso 1 1 calc R U . . .
H46B H 0.016869 0.236221 0.200707 0.166 Uiso 1 1 calc R U . . .
H46C H 0.019012 0.332467 0.242899 0.166 Uiso 1 1 calc R U . . .
C48 C 0.02266(8) 0.7081(4) 0.13806(13) 0.0281(7) Uani 1 1 d . . . . .
Eu1 Eu 0.27334(2) 0.43273(2) 0.03783(2) 0.01373(7) Uani 1 1 d . . . . .
N1 N 0.07865(7) 0.8221(3) 0.15541(11) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.03264(7) 0.8264(3) 0.16435(11) 0.0283(6) Uani 1 1 d . . . . .
N3 N 0.03842(7) 0.6425(3) 0.11999(12) 0.0314(7) Uani 1 1 d . . . . .
O1 O 0.22877(5) 0.2995(2) 0.02623(9) 0.0242(5) Uani 1 1 d . . . . .
O2 O 0.19567(6) 0.1166(3) -0.00032(10) 0.0338(6) Uani 1 1 d . . . . .
O3 O 0.23363(6) 1.5401(2) 0.45433(8) 0.0241(5) Uani 1 1 d . . . . .
O4 O 0.20026(5) 1.7255(2) 0.41827(8) 0.0227(5) Uani 1 1 d . . . . .
O5 O -0.17063(6) 0.0291(3) 0.08772(9) 0.0298(5) Uani 1 1 d . . . . .
O6 O -0.20614(5) 0.1642(2) 0.02728(9) 0.0273(5) Uani 1 1 d . . . . .
O7 O 0.23728(6) 0.6218(3) 0.03637(10) 0.0290(5) Uani 1 1 d D . . . .
H7A H 0.2364(12) 0.654(5) 0.0590(13) 0.044 Uiso 1 1 d D U . . .
H7B H 0.2291(12) 0.688(4) 0.0162(15) 0.044 Uiso 1 1 d D U . . .
O8 O 0.28249(6) 0.4694(3) 0.12039(9) 0.0316(5) Uani 1 1 d D . . . .
H8 H 0.2743(13) 0.539(4) 0.125(2) 0.047 Uiso 0.9688(15) 1 d D U P I 1
C49 C 0.30429(13) 0.4013(6) 0.16597(16) 0.0516(11) Uani 1 1 d D . . . .
H49A H 0.315849 0.472359 0.192158 0.062 Uiso 1 1 calc R U . . .
H49B H 0.321173 0.347481 0.163803 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2850(2) 0.3034(10) 0.1785(3) 0.108(3) Uani 1 1 d D . . . .
H50A H 0.268089 0.356698 0.180061 0.163 Uiso 1 1 calc R U . . .
H50B H 0.300099 0.259194 0.210243 0.163 Uiso 1 1 calc R U . . .
H50C H 0.274337 0.230897 0.153157 0.163 Uiso 1 1 calc R U . . .
S6 S -0.04202(7) 0.8214(4) 0.05581(13) 0.0503(10) Uani 0.627(12) 1 d D U P J 1
C47 C -0.0604(5) 0.9505(13) 0.0743(7) 0.126(6) Uani 0.627(12) 1 d D U P J 1
H47A H -0.083231 0.923523 0.062497 0.188 Uiso 0.627(12) 1 calc R U P J 1
H47B H -0.060258 1.041720 0.060396 0.188 Uiso 0.627(12) 1 calc R U P J 1
H47C H -0.047682 0.957041 0.110127 0.188 Uiso 0.627(12) 1 calc R U P J 1
S6B S -0.04784(13) 0.8638(7) 0.0680(2) 0.0536(16) Uani 0.373(12) 1 d D U P J 2
C47B C -0.0341(6) 0.842(3) 0.0270(8) 0.098(7) Uani 0.373(12) 1 d D U P J 2
H47D H -0.042669 0.918704 0.003151 0.147 Uiso 0.373(12) 1 calc R U P J 2
H47E H -0.042198 0.752223 0.009819 0.147 Uiso 0.373(12) 1 calc R U P J 2
H47F H -0.009846 0.842859 0.045508 0.147 Uiso 0.373(12) 1 calc R U P J 2
S1 S 0.03264(3) 0.6583(2) 0.02096(5) 0.0804(6) Uani 1 1 d . . . . .
S2 S 0.13405(3) 0.61814(15) 0.21101(4) 0.0513(3) Uani 1 1 d D . . . .
S3 S 0.05532(4) 1.14507(15) 0.12362(4) 0.0659(4) Uani 1 1 d . . . . .
S4 S 0.08934(4) 0.81034(12) 0.27601(4) 0.0560(3) Uani 1 1 d . . . . .
S5 S 0.03574(3) 0.45793(19) 0.19849(8) 0.0906(7) Uani 1 1 d . . . . .


_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
Hg1 Cl2 2.266(6) . ?
Hg1 Cl1 2.267(5) . ?
O12 C57 1.383(17) . ?
O12 H12 0.8400 . ?
C57 C58 1.502(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O13 C59 1.390(17) . ?
O13 H13O 0.8400 . ?
C59 C60 1.498(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O16 C65 1.394(16) . ?
O16 H16 0.8400 . ?
C65 C66 1.486(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
Hg1B Cl2B 2.280(16) . ?
Hg1B Cl1B 2.283(16) . ?
Cl1B C63 1.99(6) . ?
Hg2 Cl3 2.27(2) . ?
Hg2 Cl4 2.76(3) . ?
O11 C55 1.416(16) . ?
O11 H11 0.8400 . ?
C55 C56 1.497(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O9 C51 1.420(15) . ?
O9 H9O 0.8401 . ?
C51 C52 1.508(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O10 C53 1.453(13) . ?
O10 H10 0.8400 . ?
C53 C54 1.510(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Hg3 Cl5 2.26(3) . ?
Hg3 Cl6 2.76(3) . ?
O15 C63 1.414(17) . ?
O15 H15 0.8400 . ?
C63 C64 1.496(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C1 O2 1.250(4) . ?
C1 O1 1.258(4) . ?
C1 C2 1.493(4) . ?
C1 Eu1 3.064(3) 7 ?
C2 C3 1.391(5) . ?
C2 C7 1.394(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 C8 1.487(5) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.391(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.406(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(5) . ?
C10 S1 1.747(4) . ?
C11 C12 1.394(5) . ?
C11 C16 1.485(5) . ?
C12 C13 1.392(5) . ?
C12 S2 1.770(4) . ?
C13 H13 0.9500 . ?
C14 S1 1.765(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 S2 1.799(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N1 1.329(4) . ?
C16 N3 1.342(4) . ?
C17 O4 1.261(4) . ?
C17 O3 1.264(4) . ?
C17 C18 1.507(4) . ?
C18 C19 1.389(5) . ?
C18 C23 1.389(5) . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 C24 1.495(4) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.395(6) . ?
C24 C25 1.398(5) . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(5) . ?
C26 S3 1.759(4) . ?
C27 C28 1.390(5) . ?
C27 C32 1.495(4) . ?
C28 C29 1.391(5) . ?
C28 S4 1.769(4) . ?
C29 H29 0.9500 . ?
C30 S3 1.734(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 S4 1.800(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N2 1.331(4) . ?
C32 N1 1.335(4) . ?
C33 O5 1.260(4) . ?
C33 O6 1.267(4) . ?
C33 C34 1.498(4) . ?
C33 Eu1 2.848(3) 3_445 ?
C34 C39 1.372(5) . ?
C34 C35 1.386(6) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 C40 1.494(5) . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.386(6) . ?
C40 C41 1.388(6) . ?
C41 C42 1.402(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(6) . ?
C42 S5 1.755(4) . ?
C43 C44 1.378(5) . ?
C43 C48 1.490(4) . ?
C44 C45 1.400(5) . ?
C44 S6 1.760(5) . ?
C44 S6B 1.847(6) . ?
C45 H45 0.9500 . ?
C46 S5 1.795(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 N3 1.331(4) . ?
C48 N2 1.337(4) . ?
Eu1 O1 2.333(2) . ?
Eu1 O3 2.339(2) 6_575 ?
Eu1 O4 2.365(2) 4_535 ?
Eu1 O2 2.410(2) 7 ?
Eu1 O5 2.450(2) 3 ?
Eu1 O7 2.477(2) . ?
Eu1 O8 2.486(2) . ?
Eu1 O6 2.512(2) 3 ?
Eu1 O1 2.995(2) 7 ?
Eu1 Eu1 4.1546(4) 7 ?
O7 H7A 0.815(19) . ?
O7 H7B 0.84(2) . ?
O8 C49 1.426(5) . ?
O8 H8 0.83(2) . ?
C49 C50 1.510(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
S6 C47 1.790(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
S6B C47B 1.778(14) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Hg1 Cl1 159.7(3) . . ?
C57 O12 H12 109.1 . . ?
O12 C57 C58 115(2) . . ?
O12 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
O12 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 O13 H13O 106.9 . . ?
O13 C59 C60 113(2) . . ?
O13 C59 H59A 108.9 . . ?
C60 C59 H59A 108.9 . . ?
O13 C59 H59B 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C65 O16 H16 110.5 . . ?
O16 C65 C66 116(2) . . ?
O16 C65 H65A 108.4 . . ?
C66 C65 H65A 108.4 . . ?
O16 C65 H65B 108.4 . . ?
C66 C65 H65B 108.4 . . ?
H65A C65 H65B 107.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Cl2B Hg1B Cl1B 151.6(17) . . ?
C63 Cl1B Hg1B 130(3) . . ?
Cl3 Hg2 Cl4 90.6(9) . . ?
C55 O11 H11 105.6 . . ?
O11 C55 C56 120.1(16) . . ?
O11 C55 H55A 107.3 . . ?
C56 C55 H55A 107.3 . . ?
O11 C55 H55B 107.3 . . ?
C56 C55 H55B 107.3 . . ?
H55A C55 H55B 106.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 O9 H9O 109.2 . . ?
O9 C51 C52 120.7(17) . . ?
O9 C51 H51A 107.2 . . ?
C52 C51 H51A 107.2 . . ?
O9 C51 H51B 107.2 . . ?
C52 C51 H51B 107.2 . . ?
H51A C51 H51B 106.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 O10 H10 109.5 . . ?
O10 C53 C54 114.7(10) . . ?
O10 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
O10 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl5 Hg3 Cl6 89.8(15) . . ?
C63 O15 H15 109.4 . . ?
O15 C63 C64 110(2) . . ?
O15 C63 Cl1B 135(2) . . ?
C64 C63 Cl1B 115(3) . . ?
O15 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
Cl1B C63 H63A 57.0 . . ?
O15 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
Cl1B C63 H63B 52.3 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 C1 O1 122.4(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 119.3(3) . . ?
O2 C1 Eu1 47.83(16) . 7 ?
O1 C1 Eu1 74.98(18) . 7 ?
C2 C1 Eu1 163.8(2) . 7 ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 120.5(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 C8 119.7(3) . . ?
C4 C5 C8 121.2(3) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 120.3(3) . . ?
C13 C8 C5 119.2(3) . . ?
C9 C8 C5 120.4(3) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 S1 122.3(3) . . ?
C11 C10 S1 118.5(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C16 119.6(3) . . ?
C10 C11 C16 120.5(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 S2 120.9(3) . . ?
C11 C12 S2 118.7(3) . . ?
C8 C13 C12 120.1(4) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 N3 124.4(3) . . ?
N1 C16 C11 117.2(3) . . ?
N3 C16 C11 118.2(3) . . ?
O4 C17 O3 125.5(3) . . ?
O4 C17 C18 118.3(3) . . ?
O3 C17 C18 116.1(3) . . ?
C19 C18 C23 119.2(3) . . ?
C19 C18 C17 119.2(3) . . ?
C23 C18 C17 121.4(3) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 C24 122.9(3) . . ?
C20 C21 C24 118.0(3) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C29 C24 C25 119.8(3) . . ?
C29 C24 C21 118.4(3) . . ?
C25 C24 C21 121.7(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 S3 125.2(3) . . ?
C27 C26 S3 115.1(3) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 C32 118.6(3) . . ?
C26 C27 C32 121.0(3) . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 S4 117.0(3) . . ?
C29 C28 S4 122.6(3) . . ?
C28 C29 C24 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
S3 C30 H30A 109.5 . . ?
S3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S4 C31 H31A 109.5 . . ?
S4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 N1 125.3(3) . . ?
N2 C32 C27 119.6(3) . . ?
N1 C32 C27 115.0(3) . . ?
O5 C33 O6 120.4(3) . . ?
O5 C33 C34 118.6(3) . . ?
O6 C33 C34 121.0(3) . . ?
O5 C33 Eu1 58.99(16) . 3_445 ?
O6 C33 Eu1 61.83(16) . 3_445 ?
C34 C33 Eu1 172.6(2) . 3_445 ?
C39 C34 C35 118.8(3) . . ?
C39 C34 C33 122.9(3) . . ?
C35 C34 C33 118.3(3) . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 118.3(3) . . ?
C38 C37 C40 122.1(4) . . ?
C36 C37 C40 119.5(3) . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 120.7(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C45 C40 C41 118.2(3) . . ?
C45 C40 C37 121.5(3) . . ?
C41 C40 C37 120.2(4) . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 S5 117.9(3) . . ?
C41 C42 S5 122.4(4) . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 C48 122.2(4) . . ?
C42 C43 C48 118.3(3) . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 S6 117.3(3) . . ?
C45 C44 S6 120.9(3) . . ?
C43 C44 S6B 124.1(3) . . ?
C45 C44 S6B 114.5(3) . . ?
C40 C45 C44 121.0(4) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
S5 C46 H46A 109.5 . . ?
S5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C48 N2 125.6(3) . . ?
N3 C48 C43 115.6(3) . . ?
N2 C48 C43 118.7(3) . . ?
O1 Eu1 O3 76.52(8) . 6_575 ?
O1 Eu1 O4 77.88(8) . 4_535 ?
O3 Eu1 O4 128.89(8) 6_575 4_535 ?
O1 Eu1 O2 124.59(8) . 7 ?
O3 Eu1 O2 77.27(9) 6_575 7 ?
O4 Eu1 O2 82.19(9) 4_535 7 ?
O1 Eu1 O5 153.34(8) . 3 ?
O3 Eu1 O5 130.14(8) 6_575 3 ?
O4 Eu1 O5 82.75(8) 4_535 3 ?
O2 Eu1 O5 69.74(9) 7 3 ?
O1 Eu1 O7 80.01(8) . . ?
O3 Eu1 O7 76.72(9) 6_575 . ?
O4 Eu1 O7 139.65(8) 4_535 . ?
O2 Eu1 O7 137.84(9) 7 . ?
O5 Eu1 O7 104.16(9) 3 . ?
O1 Eu1 O8 82.55(9) . . ?
O3 Eu1 O8 142.23(9) 6_575 . ?
O4 Eu1 O8 75.10(9) 4_535 . ?
O2 Eu1 O8 139.85(9) 7 . ?
O5 Eu1 O8 74.83(9) 3 . ?
O7 Eu1 O8 68.86(9) . . ?
O1 Eu1 O6 147.82(8) . 3 ?
O3 Eu1 O6 83.17(8) 6_575 3 ?
O4 Eu1 O6 133.91(7) 4_535 3 ?
O2 Eu1 O6 73.33(9) 7 3 ?
O5 Eu1 O6 52.44(8) 3 3 ?
O7 Eu1 O6 71.12(8) . 3 ?
O8 Eu1 O6 99.48(9) . 3 ?
O1 Eu1 C33 167.71(9) . 3 ?
O3 Eu1 C33 106.36(9) 6_575 3 ?
O4 Eu1 C33 107.92(9) 4_535 3 ?
O2 Eu1 C33 67.49(9) 7 3 ?
O5 Eu1 C33 26.16(9) 3 3 ?
O7 Eu1 C33 88.97(9) . 3 ?
O8 Eu1 C33 88.46(9) . 3 ?
O6 Eu1 C33 26.41(9) 3 3 ?
O1 Eu1 O1 78.25(8) . 7 ?
O3 Eu1 O1 65.06(7) 6_575 7 ?
O4 Eu1 O1 66.85(7) 4_535 7 ?
O2 Eu1 O1 46.43(7) 7 7 ?
O5 Eu1 O1 110.65(8) 3 7 ?
O7 Eu1 O1 139.36(8) . 7 ?
O8 Eu1 O1 140.08(8) . 7 ?
O6 Eu1 O1 115.27(7) 3 7 ?
C33 Eu1 O1 113.91(8) 3 7 ?
O1 Eu1 C1 102.18(8) . 7 ?
O3 Eu1 C1 71.28(9) 6_575 7 ?
O4 Eu1 C1 71.98(8) 4_535 7 ?
O2 Eu1 C1 22.61(9) 7 7 ?
O5 Eu1 C1 88.87(9) 3 7 ?
O7 Eu1 C1 146.28(9) . 7 ?
O8 Eu1 C1 144.80(9) . 7 ?
O6 Eu1 C1 94.44(9) 3 7 ?
C33 Eu1 C1 90.00(9) 3 7 ?
O1 Eu1 C1 23.93(7) 7 7 ?
O1 Eu1 Eu1 44.90(6) . 7 ?
O3 Eu1 Eu1 64.22(6) 6_575 7 ?
O4 Eu1 Eu1 66.34(5) 4_535 7 ?
O2 Eu1 Eu1 79.74(6) 7 7 ?
O5 Eu1 Eu1 139.12(7) 3 7 ?
O7 Eu1 Eu1 116.72(6) . 7 ?
O8 Eu1 Eu1 118.69(7) . 7 ?
O6 Eu1 Eu1 141.54(6) 3 7 ?
C33 Eu1 Eu1 147.23(7) 3 7 ?
O1 Eu1 Eu1 33.35(4) 7 7 ?
C1 Eu1 Eu1 57.28(6) 7 7 ?
C16 N1 C32 115.4(3) . . ?
C32 N2 C48 114.4(3) . . ?
C48 N3 C16 114.9(3) . . ?
C1 O1 Eu1 177.1(2) . . ?
C1 O1 Eu1 81.09(19) . 7 ?
Eu1 O1 Eu1 101.75(8) . 7 ?
C1 O2 Eu1 109.6(2) . 7 ?
C17 O3 Eu1 140.8(2) . 6_576 ?
C17 O4 Eu1 137.0(2) . 4_565 ?
C33 O5 Eu1 94.85(19) . 3_445 ?
C33 O6 Eu1 91.76(19) . 3_445 ?
Eu1 O7 H7A 129(4) . . ?
Eu1 O7 H7B 126(3) . . ?
H7A O7 H7B 101(5) . . ?
C49 O8 Eu1 131.0(3) . . ?
C49 O8 H8 109(4) . . ?
Eu1 O8 H8 119(4) . . ?
O8 C49 C50 110.1(5) . . ?
O8 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
O8 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 S6 C47 97.4(5) . . ?
S6 C47 H47A 109.5 . . ?
S6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47B S6B C44 99.4(8) . . ?
S6B C47B H47D 109.5 . . ?
S6B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
S6B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C10 S1 C14 103.3(2) . . ?
C12 S2 C15 103.2(2) . . ?
C30 S3 C26 104.1(2) . . ?
C28 S4 C31 104.8(2) . . ?
C42 S5 C46 105.1(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
O2 C1 C2 C3 -16.0(5) . . . . ?
O1 C1 C2 C3 162.3(3) . . . . ?
Eu1 C1 C2 C3 12.5(10) 7 . . . ?
O2 C1 C2 C7 165.1(3) . . . . ?
O1 C1 C2 C7 -16.6(5) . . . . ?
Eu1 C1 C2 C7 -166.5(7) 7 . . . ?
C7 C2 C3 C4 2.5(6) . . . . ?
C1 C2 C3 C4 -176.5(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C3 C4 C5 C8 177.3(4) . . . . ?
C4 C5 C6 C7 2.4(7) . . . . ?
C8 C5 C6 C7 -176.7(4) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C3 C2 C7 C6 -2.0(6) . . . . ?
C1 C2 C7 C6 177.0(4) . . . . ?
C6 C5 C8 C13 -47.3(6) . . . . ?
C4 C5 C8 C13 133.5(4) . . . . ?
C6 C5 C8 C9 132.4(5) . . . . ?
C4 C5 C8 C9 -46.7(6) . . . . ?
C13 C8 C9 C10 1.4(7) . . . . ?
C5 C8 C9 C10 -178.3(4) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C8 C9 C10 S1 178.2(4) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
S1 C10 C11 C12 -179.4(3) . . . . ?
C9 C10 C11 C16 -177.7(4) . . . . ?
S1 C10 C11 C16 2.3(6) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C16 C11 C12 C13 179.3(4) . . . . ?
C10 C11 C12 S2 -175.0(3) . . . . ?
C16 C11 C12 S2 3.3(5) . . . . ?
C9 C8 C13 C12 0.1(7) . . . . ?
C5 C8 C13 C12 179.9(4) . . . . ?
C11 C12 C13 C8 -1.4(7) . . . . ?
S2 C12 C13 C8 174.5(4) . . . . ?
C12 C11 C16 N1 57.3(5) . . . . ?
C10 C11 C16 N1 -124.4(4) . . . . ?
C12 C11 C16 N3 -118.7(4) . . . . ?
C10 C11 C16 N3 59.6(6) . . . . ?
O4 C17 C18 C19 175.4(3) . . . . ?
O3 C17 C18 C19 -5.8(5) . . . . ?
O4 C17 C18 C23 -8.9(5) . . . . ?
O3 C17 C18 C23 169.9(3) . . . . ?
C23 C18 C19 C20 -1.6(5) . . . . ?
C17 C18 C19 C20 174.2(3) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 C22 2.9(6) . . . . ?
C19 C20 C21 C24 -176.9(4) . . . . ?
C20 C21 C22 C23 -2.5(6) . . . . ?
C24 C21 C22 C23 177.2(4) . . . . ?
C19 C18 C23 C22 1.9(6) . . . . ?
C17 C18 C23 C22 -173.8(3) . . . . ?
C21 C22 C23 C18 0.2(6) . . . . ?
C22 C21 C24 C29 -131.8(4) . . . . ?
C20 C21 C24 C29 48.0(5) . . . . ?
C22 C21 C24 C25 51.5(6) . . . . ?
C20 C21 C24 C25 -128.8(4) . . . . ?
C29 C24 C25 C26 -3.1(6) . . . . ?
C21 C24 C25 C26 173.6(4) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C24 C25 C26 S3 -179.7(3) . . . . ?
C25 C26 C27 C28 2.6(6) . . . . ?
S3 C26 C27 C28 -176.9(3) . . . . ?
C25 C26 C27 C32 -170.2(3) . . . . ?
S3 C26 C27 C32 10.3(5) . . . . ?
C26 C27 C28 C29 -3.8(6) . . . . ?
C32 C27 C28 C29 169.2(4) . . . . ?
C26 C27 C28 S4 179.8(3) . . . . ?
C32 C27 C28 S4 -7.2(5) . . . . ?
C27 C28 C29 C24 1.5(7) . . . . ?
S4 C28 C29 C24 177.7(3) . . . . ?
C25 C24 C29 C28 2.0(6) . . . . ?
C21 C24 C29 C28 -174.8(4) . . . . ?
C28 C27 C32 N2 75.9(5) . . . . ?
C26 C27 C32 N2 -111.2(4) . . . . ?
C28 C27 C32 N1 -100.6(4) . . . . ?
C26 C27 C32 N1 72.3(4) . . . . ?
O5 C33 C34 C39 -155.9(4) . . . . ?
O6 C33 C34 C39 24.6(5) . . . . ?
O5 C33 C34 C35 23.3(6) . . . . ?
O6 C33 C34 C35 -156.2(4) . . . . ?
C39 C34 C35 C36 1.4(8) . . . . ?
C33 C34 C35 C36 -177.9(5) . . . . ?
C34 C35 C36 C37 1.1(9) . . . . ?
C35 C36 C37 C38 -2.0(8) . . . . ?
C35 C36 C37 C40 179.9(5) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C40 C37 C38 C39 178.5(4) . . . . ?
C35 C34 C39 C38 -2.9(6) . . . . ?
C33 C34 C39 C38 176.3(4) . . . . ?
C37 C38 C39 C34 2.0(6) . . . . ?
C38 C37 C40 C45 -21.9(6) . . . . ?
C36 C37 C40 C45 156.2(5) . . . . ?
C38 C37 C40 C41 161.7(4) . . . . ?
C36 C37 C40 C41 -20.2(6) . . . . ?
C45 C40 C41 C42 -2.7(7) . . . . ?
C37 C40 C41 C42 173.8(4) . . . . ?
C40 C41 C42 C43 1.7(7) . . . . ?
C40 C41 C42 S5 -178.2(4) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
S5 C42 C43 C44 -179.6(3) . . . . ?
C41 C42 C43 C48 -176.0(4) . . . . ?
S5 C42 C43 C48 3.9(5) . . . . ?
C42 C43 C44 C45 -1.5(6) . . . . ?
C48 C43 C44 C45 174.9(4) . . . . ?
C42 C43 C44 S6 -168.2(4) . . . . ?
C48 C43 C44 S6 8.1(5) . . . . ?
C42 C43 C44 S6B 166.4(5) . . . . ?
C48 C43 C44 S6B -17.2(6) . . . . ?
C41 C40 C45 C44 1.7(6) . . . . ?
C37 C40 C45 C44 -174.8(4) . . . . ?
C43 C44 C45 C40 0.4(6) . . . . ?
S6 C44 C45 C40 166.6(4) . . . . ?
S6B C44 C45 C40 -168.6(4) . . . . ?
C44 C43 C48 N3 -105.0(4) . . . . ?
C42 C43 C48 N3 71.4(5) . . . . ?
C44 C43 C48 N2 77.4(5) . . . . ?
C42 C43 C48 N2 -106.2(5) . . . . ?
N3 C16 N1 C32 0.9(6) . . . . ?
C11 C16 N1 C32 -174.8(3) . . . . ?
N2 C32 N1 C16 -2.7(5) . . . . ?
C27 C32 N1 C16 173.6(3) . . . . ?
N1 C32 N2 C48 2.7(5) . . . . ?
C27 C32 N2 C48 -173.5(3) . . . . ?
N3 C48 N2 C32 -1.0(6) . . . . ?
C43 C48 N2 C32 176.3(3) . . . . ?
N2 C48 N3 C16 -0.4(6) . . . . ?
C43 C48 N3 C16 -177.8(3) . . . . ?
N1 C16 N3 C48 0.5(6) . . . . ?
C11 C16 N3 C48 176.2(4) . . . . ?
O2 C1 O1 Eu1 6.6(3) . . . 7 ?
C2 C1 O1 Eu1 -171.6(3) . . . 7 ?
O1 C1 O2 Eu1 -8.6(4) . . . 7 ?
C2 C1 O2 Eu1 169.6(2) . . . 7 ?
O4 C17 O3 Eu1 23.4(6) . . . 6_576 ?
C18 C17 O3 Eu1 -155.4(3) . . . 6_576 ?
O3 C17 O4 Eu1 11.7(5) . . . 4_565 ?
C18 C17 O4 Eu1 -169.6(2) . . . 4_565 ?
O6 C33 O5 Eu1 7.6(3) . . . 3_445 ?
C34 C33 O5 Eu1 -171.9(3) . . . 3_445 ?
O5 C33 O6 Eu1 -7.4(3) . . . 3_445 ?
C34 C33 O6 Eu1 172.1(3) . . . 3_445 ?
Eu1 O8 C49 C50 -105.7(6) . . . . ?
C43 C44 S6 C47 -118.2(8) . . . . ?
C45 C44 S6 C47 75.1(8) . . . . ?
C43 C44 S6B C47B 75.5(9) . . . . ?
C45 C44 S6B C47B -116.0(9) . . . . ?
C9 C10 S1 C14 -12.8(6) . . . . ?
C11 C10 S1 C14 167.1(5) . . . . ?
C13 C12 S2 C15 -14.9(5) . . . . ?
C11 C12 S2 C15 161.0(4) . . . . ?
C25 C26 S3 C30 6.8(4) . . . . ?
C27 C26 S3 C30 -173.7(3) . . . . ?
C27 C28 S4 C31 -159.7(4) . . . . ?
C29 C28 S4 C31 23.9(5) . . . . ?
C43 C42 S5 C46 176.5(5) . . . . ?
C41 C42 S5 C46 -3.6(6) . . . . ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.098



