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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1551909'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Eu F9 O9 S3'
_chemical_formula_sum            'C30 H26 Eu F9 O9 S3'
_chemical_formula_weight         949.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H26 Eu1 F9 O9 S3'
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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.81000(16)
_cell_length_b                   16.5659(2)
_cell_length_c                   18.3880(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9627(13)
_cell_angle_gamma                90
_cell_volume                     3592.68(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20796
_cell_measurement_temperature    183(7)
_cell_measurement_theta_max      29.3260
_cell_measurement_theta_min      2.2220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.5013
_exptl_crystal_size_mid          0.2665
_exptl_crystal_size_min          0.1021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39183
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.513
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    8.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4530   38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       12.3905   57.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       12.3905   38.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00    0.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4530   38.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega  -79.00  -34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4530  -57.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00    6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4530  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -65.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       12.3905  -77.0000 -120.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0212067000
_diffrn_orient_matrix_UB_12      0.0350892000
_diffrn_orient_matrix_UB_13      0.0181150000
_diffrn_orient_matrix_UB_21      -0.0527711000
_diffrn_orient_matrix_UB_22      0.0052159000
_diffrn_orient_matrix_UB_23      0.0161622000
_diffrn_orient_matrix_UB_31      0.0195897000
_diffrn_orient_matrix_UB_32      -0.0239639000
_diffrn_orient_matrix_UB_33      0.0300399000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7552
_reflns_number_total             8971
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8971
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+2.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          
;
The thienyl group are disordered by a 2-fold rotation along the axis
passing throught the carbon atom in position 2 of the thiophen ring
and the middle of the carbon-carbon bond between the carbon atoms in
position 4 and 5 of the ring.
 They were refined using 2 components. Restraints were used on bond distances :
DFIX 1.72 S17B C16B S17A C16A S28B C27B S28A C27A S40A C39A S40B C39B
DFIX 1.69 S17B C18B S17A C18A S28A C29A S28B C29B S40A C41A S40B C41B
DFIX 1.33 C19B C18B C19A C18A C30A C29A C30B C29B C41B C42B C41A C42A
DFIX 1.42 C20B C19B C20A C19A C31B C30B C31A C30A C42B C43B C42A C43A
DFIX 1.38 C20B C16B C20A C16A C31B C27B C31A C27A C43B C39B C43A C39A
DANG 2.45 C18A C16A

Displacement parameters were also constrained/restrained :
RIGU C39B S40B C41B C42B C43B C38
RIGU C38 C39A S40A C41A C42A C43A
RIGU C15 C16B S17B C18B C19B C20B
RIGU C15 C16A S17A C18A C19A C20A
RIGU C27B S28B C31B C29A C30A C26
RIGU C29B C30B C27A S28A C31A C26
EADP C39B C39A
EADP C41B C42A
EADP C16A C16B
EADP C30A C29B
EADP C29A C30B
EADP C27A C27B

Diglyme is also slightly disordered. The following restraints were applied 

DFIX 1.49 C12A C11B C12B C11A C14A C13B C14B C13A
DFIX 1.42 O2 C12A O2 C12B O2 C13A O2 C13B
DFIX 1.42 O1 C11A O1 C11B O3 C14A O3 C14B
RIGU O3 C14A C13B O2
RIGU O3 C14B C13A O2
RIGU O2 C12B C11A O1
RIGU O1 C11B C12A O2


;



_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12A-C11B = C12B-C11A = C14A-C13B = C14B-C13A
 1.49 with sigma of 0.02
 O2-C12A = O2-C12B = O2-C13A = O2-C13B
 1.42 with sigma of 0.02
 O11-C11A = O11-C11B = O1-C14A = O1-C14B
 1.42 with sigma of 0.02
 S17B-C16B = S17A-C16A = S28B-C27B = S28A-C27A = S40A-C39A = S40B-C39B
 1.72 with sigma of 0.02
 S17B-C18B = S17A-C18A = S28A-C29A = S28B-C29B = S40A-C41A = S40B-C41B
 1.69 with sigma of 0.02
 C19B-C18B = C19A-C18A = C30A-C29A = C30B-C29B = C41B-C42B = C41A-C42A
 1.33 with sigma of 0.02
 C20B-C19B = C20A-C19A = C31B-C30B = C31A-C30A = C42B-C43B = C42A-C43A
 1.42 with sigma of 0.02
 C20B-C16B = C20A-C16A = C31B-C27B = C31A-C27A = C43B-C39B = C43A-C39A
 1.38 with sigma of 0.02
 C18A-C16A
 2.45 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C39B) = Uanis(C39A)
Uanis(C41B) = Uanis(C42A)
Uanis(C16A) = Uanis(C16B)
Uanis(C30A) = Uanis(C29B)
Uanis(C29A) = Uanis(C30B)
Uanis(C27A) = Uanis(C27B)
4. Rigid body (RIGU) restrains
 C39B, S40B, C41B, C42B, C43B, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C39A, S40A, C41A, C42A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C16B, S17B, C18B, C19B, C20B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C16A, S17A, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27B, S28B, C31B, C29A, C30A, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29B, C30B, C27A, S28A, C31A, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C14A, C13B, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C14B, C13A, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C12B, C11A, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, C11B, C12A, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C27B, S28B, C29B, C30B, C31B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C27A, S28A, C29A, C30A, C31A}
{C13, C16A, S17A, C18A, C19A, C20A, C16B, S17B, C18B, C19B, C20B} sigma for
1-2: 0.02, 1-3: 0.02
as
{C13, C16A, S17A, C18A, C19A, C20A, C16B, S17B, C18B, C19B, C20B}
{C39B, S40B, C41B, C42B, C43B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C39A, S40A, C41A, C42A, C43A}
6. Others
 Sof(C16A)=Sof(S17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(1)
 Sof(C16B)=Sof(S17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=
 Sof(H20B)=FVAR(1)
 Sof(C39B)=Sof(S40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=
 Sof(H43B)=1-FVAR(2)
 Sof(C39A)=Sof(S40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=
 Sof(H43A)=FVAR(2)
 Sof(C27B)=Sof(S28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(H31B)=1-FVAR(3)
 Sof(C27A)=Sof(S28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=FVAR(3)
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(C11A)=Sof(H11C)=Sof(H11D)=1-FVAR(4)
 Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12F)=Sof(H12G)=FVAR(4)
 Sof(C13B)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(5)
 Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(C13A)=Sof(H13C)=Sof(H13D)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C11B(H11A,H11B), C12B(H12A,H12B), C14B(H14A,H14B), C13B(H13A,H13B), C12A(H12F,
 H12G), C13A(H13C,H13D), C14A(H14C,H14D), C11A(H11C,H11D)
7.b Aromatic/amide H refined with riding coordinates:
 C41B(H41B), C42B(H42B), C43B(H43B), C29B(H29B), C30B(H30B), C31B(H31B),
 C29A(H29A), C30A(H30A), C31A(H31A), C18A(H18A), C19A(H19A), C20A(H20A),
 C18B(H18B), C19B(H19B), C20B(H20B), C21(H21), C28(H28), C14(H14), C41A(H41A),
 C42A(H42A), C43A(H43A)
7.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12C,H12D,H12E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.23641(2) 0.18971(2) 0.32016(2) 0.01879(4) Uani 1 1 d . . . . .
C39B C 0.401(5) 0.072(4) 0.527(3) 0.0237(13) Uani 0.217(3) 1 d D U P A 8
S40B S 0.3959(6) 0.0001(5) 0.5938(4) 0.0321(13) Uani 0.217(3) 1 d D U P A 8
C41B C 0.511(2) 0.0419(16) 0.6386(13) 0.0346(14) Uani 0.217(3) 1 d D U P A 8
H41B H 0.540815 0.021871 0.684048 0.042 Uiso 0.217(3) 1 calc R . P A 8
C42B C 0.556(3) 0.1054(19) 0.6050(18) 0.036(5) Uani 0.217(3) 1 d D U P A 8
H42B H 0.623445 0.132794 0.621348 0.044 Uiso 0.217(3) 1 calc R . P A 8
C43B C 0.4885(17) 0.1252(12) 0.5416(12) 0.027(3) Uani 0.217(3) 1 d D U P A 8
H43B H 0.502392 0.170955 0.512210 0.033 Uiso 0.217(3) 1 calc R . P A 8
O8 O 0.43694(13) 0.18007(10) 0.31153(9) 0.0279(4) Uani 1 1 d . . . . .
O7 O 0.12093(13) 0.08606(10) 0.36889(9) 0.0288(4) Uani 1 1 d . . . . .
O6 O 0.31944(13) 0.14590(10) 0.43433(8) 0.0272(4) Uani 1 1 d . . . . .
O1 O 0.08574(14) 0.25563(10) 0.39715(9) 0.0342(4) Uani 1 1 d D U . . .
O4 O 0.08017(14) 0.17013(10) 0.23186(9) 0.0279(4) Uani 1 1 d . . . . .
F24 F -0.04457(14) -0.01891(11) 0.40821(11) 0.0611(5) Uani 1 1 d . . . . .
O9 O 0.32096(14) 0.30414(9) 0.37772(10) 0.0313(4) Uani 1 1 d . . . . .
O11 O 0.29808(16) 0.23887(12) 0.19522(10) 0.0426(5) Uani 1 1 d D U . . .
O2 O 0.15224(15) 0.32514(10) 0.27301(9) 0.0340(4) Uani 1 1 d D U . . .
F19 F 0.38685(15) -0.04016(13) 0.18363(13) 0.0798(7) Uani 1 1 d . . . . .
F33 F 0.52725(17) 0.41504(13) 0.47500(13) 0.0836(7) Uani 1 1 d . . . . .
O5 O 0.27213(13) 0.06841(9) 0.25662(8) 0.0262(3) Uani 1 1 d . . . . .
F32 F 0.35089(19) 0.40102(12) 0.49393(10) 0.0717(6) Uani 1 1 d . . . . .
F25 F 0.07272(18) -0.07679(11) 0.34133(10) 0.0683(6) Uani 1 1 d . . . . .
F26 F 0.07891(19) -0.09828(11) 0.45544(12) 0.0779(7) Uani 1 1 d . . . . .
F17 F 0.23818(17) -0.08081(11) 0.12389(10) 0.0659(6) Uani 1 1 d . . . . .
F31 F 0.40144(18) 0.46318(10) 0.40119(12) 0.0652(5) Uani 1 1 d . . . . .
F18 F 0.2613(2) -0.10436(11) 0.23701(11) 0.0766(6) Uani 1 1 d . . . . .
C27B C 0.629(2) 0.178(5) 0.332(4) 0.0330(16) Uani 0.272(4) 1 d D U P B 5
S28B S 0.6423(8) 0.1117(7) 0.2612(6) 0.0477(18) Uani 0.272(4) 1 d D U P B 5
C29B C 0.7839(18) 0.100(3) 0.285(2) 0.0570(14) Uani 0.272(4) 1 d D U P B 5
H29B H 0.832330 0.066116 0.258132 0.068 Uiso 0.272(4) 1 calc R . P B 5
C30B C 0.8203(14) 0.1424(18) 0.3436(12) 0.0542(16) Uani 0.272(4) 1 d D U P B 5
H30B H 0.894095 0.139098 0.366443 0.065 Uiso 0.272(4) 1 calc R . P B 5
C31B C 0.7324(15) 0.1929(19) 0.3664(16) 0.057(6) Uani 0.272(4) 1 d D U P B 5
H31B H 0.744001 0.233603 0.402427 0.068 Uiso 0.272(4) 1 calc R . P B 5
C27A C 0.6347(8) 0.1759(18) 0.3250(13) 0.0330(16) Uani 0.728(4) 1 d D U P B 6
S28A S 0.75834(16) 0.1966(2) 0.37455(14) 0.0510(5) Uani 0.728(4) 1 d D U P B 6
C29A C 0.8322(5) 0.1298(6) 0.3234(4) 0.0542(16) Uani 0.728(4) 1 d D U P B 6
H29A H 0.911461 0.120694 0.330295 0.065 Uiso 0.728(4) 1 calc R . P B 6
C30A C 0.7656(7) 0.0916(11) 0.2725(8) 0.0570(14) Uani 0.728(4) 1 d D U P B 6
H30A H 0.791470 0.052011 0.239862 0.068 Uiso 0.728(4) 1 calc R . P B 6
C31A C 0.6523(12) 0.1184(10) 0.2740(8) 0.045(3) Uani 0.728(4) 1 d D U P B 6
H31A H 0.593294 0.097885 0.242139 0.054 Uiso 0.728(4) 1 calc R . P B 6
C13 C 0.05598(19) 0.12042(14) 0.18193(12) 0.0258(5) Uani 1 1 d D U . . .
C16A C -0.046(7) 0.133(4) 0.137(6) 0.0298(13) Uani 0.301(4) 1 d D U P C 2
S17A S -0.1205(8) 0.2210(5) 0.1467(5) 0.0446(15) Uani 0.301(4) 1 d D U P C 2
C18A C -0.213(2) 0.1880(17) 0.0783(16) 0.043(4) Uani 0.301(4) 1 d D U P C 2
H18A H -0.274121 0.221646 0.062311 0.052 Uiso 0.301(4) 1 calc R . P C 2
C19A C -0.200(2) 0.1160(15) 0.0469(15) 0.043(4) Uani 0.301(4) 1 d D U P C 2
H19A H -0.243876 0.092390 0.007620 0.051 Uiso 0.301(4) 1 calc R . P C 2
C20A C -0.105(2) 0.0839(16) 0.0871(14) 0.054(6) Uani 0.301(4) 1 d D U P C 2
H20A H -0.082121 0.029554 0.080050 0.065 Uiso 0.301(4) 1 calc R . P C 2
C16B C -0.048(3) 0.1383(16) 0.135(3) 0.0298(13) Uani 0.699(4) 1 d D U P C 1
S17B S -0.1019(2) 0.07178(15) 0.07127(16) 0.0448(5) Uani 0.699(4) 1 d D U P C 1
C18B C -0.2146(10) 0.1353(7) 0.0528(7) 0.054(3) Uani 0.699(4) 1 d D U P C 1
H18B H -0.274288 0.122006 0.018275 0.065 Uiso 0.699(4) 1 calc R . P C 1
C19B C -0.2133(12) 0.2043(8) 0.0898(8) 0.058(3) Uani 0.699(4) 1 d D U P C 1
H19B H -0.268514 0.245916 0.085461 0.069 Uiso 0.699(4) 1 calc R . P C 1
C20B C -0.1154(12) 0.2044(7) 0.1364(8) 0.041(2) Uani 0.699(4) 1 d D U P C 1
H20B H -0.097020 0.248893 0.167308 0.049 Uiso 0.699(4) 1 calc R . P C 1
C16 C 0.2764(2) -0.04844(17) 0.18646(15) 0.0398(7) Uani 1 1 d . . . . .
C15 C 0.2194(2) 0.03082(14) 0.20592(12) 0.0264(5) Uani 1 1 d . . . . .
C29 C 0.4211(2) 0.32168(14) 0.39943(13) 0.0288(5) Uani 1 1 d . . . . .
C20 C 0.31584(19) 0.08434(14) 0.47433(12) 0.0239(5) Uani 1 1 d . U . . .
C23 C 0.0629(2) -0.04102(16) 0.40547(15) 0.0388(6) Uani 1 1 d . . . . .
C22 C 0.1441(2) 0.02981(14) 0.41385(13) 0.0268(5) Uani 1 1 d . . . . .
C21 C 0.2309(2) 0.02425(14) 0.46573(13) 0.0297(5) Uani 1 1 d . . . . .
H21 H 0.234350 -0.021394 0.497045 0.036 Uiso 1 1 calc R . . . .
C28 C 0.5201(2) 0.28201(15) 0.38661(14) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.589100 0.301793 0.408720 0.036 Uiso 1 1 calc R . . . .
C27 C 0.52329(19) 0.21295(15) 0.34184(13) 0.0269(5) Uani 1 1 d . U . . .
C30 C 0.4270(2) 0.39969(17) 0.44337(16) 0.0419(7) Uani 1 1 d . . . . .
C14 C 0.1202(2) 0.05097(15) 0.16758(13) 0.0304(5) Uani 1 1 d . . . . .
H14 H 0.093580 0.016175 0.129346 0.037 Uiso 1 1 calc R . . . .
C11B C 0.2466(17) 0.3126(9) 0.1670(10) 0.045(4) Uani 0.346(13) 1 d D U P D 3
H11A H 0.177994 0.298575 0.136433 0.054 Uiso 0.346(13) 1 calc R . P D 3
H11B H 0.300375 0.339646 0.135430 0.054 Uiso 0.346(13) 1 calc R . P D 3
C10 C 0.0838(3) 0.2407(2) 0.47272(16) 0.0572(9) Uani 1 1 d . . . . .
H10A H 0.098923 0.183419 0.482257 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.009073 0.254867 0.489760 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.142032 0.273517 0.498565 0.086 Uiso 1 1 calc GR . . . .
C12B C 0.1653(6) 0.3422(4) 0.1980(3) 0.0431(16) Uani 0.654(13) 1 d D U P D 4
H12A H 0.152792 0.400520 0.188817 0.052 Uiso 0.654(13) 1 calc R . P D 4
H12B H 0.108351 0.311636 0.167808 0.052 Uiso 0.654(13) 1 calc R . P D 4
C12 C 0.3804(4) 0.2002(2) 0.15371(18) 0.0668(11) Uani 1 1 d . . . . .
H12C H 0.453215 0.228120 0.161032 0.100 Uiso 1 1 calc GR . . . .
H12D H 0.355879 0.201809 0.101990 0.100 Uiso 1 1 calc GR . . . .
H12E H 0.388862 0.143881 0.169443 0.100 Uiso 1 1 calc GR . . . .
C14B C 0.0223(12) 0.3241(9) 0.3693(11) 0.048(4) Uani 0.338(13) 1 d D U P D 9
H14A H -0.005332 0.356098 0.410203 0.058 Uiso 0.338(13) 1 calc R . P D 9
H14B H -0.044356 0.305305 0.339007 0.058 Uiso 0.338(13) 1 calc R . P D 9
C13B C 0.0500(5) 0.3473(4) 0.3010(3) 0.0433(15) Uani 0.662(13) 1 d D U P D 10
H13A H -0.011740 0.312397 0.280582 0.052 Uiso 0.662(13) 1 calc R . P D 10
H13B H 0.031866 0.403994 0.287872 0.052 Uiso 0.662(13) 1 calc R . P D 10
C39A C 0.4055(14) 0.0765(10) 0.5337(8) 0.0237(13) Uani 0.783(3) 1 d D U P A 7
S40A S 0.51592(13) 0.14383(10) 0.53803(9) 0.0320(3) Uani 0.783(3) 1 d D U P A 7
C41A C 0.5769(7) 0.0943(6) 0.6122(5) 0.0365(15) Uani 0.783(3) 1 d D U P A 7
H41A H 0.644920 0.111891 0.637192 0.044 Uiso 0.783(3) 1 calc R . P A 7
C42A C 0.5190(5) 0.0280(3) 0.6319(3) 0.0346(14) Uani 0.783(3) 1 d D U P A 7
H42A H 0.541719 -0.007144 0.670716 0.042 Uiso 0.783(3) 1 calc R . P A 7
C43A C 0.4203(6) 0.0186(5) 0.5865(4) 0.0323(15) Uani 0.783(3) 1 d D U P A 7
H43A H 0.368206 -0.024393 0.592010 0.039 Uiso 0.783(3) 1 calc R . P A 7
C12A C 0.2144(11) 0.3701(6) 0.2244(6) 0.043(3) Uani 0.346(13) 1 d D U P D 3
H12F H 0.282856 0.393473 0.249659 0.052 Uiso 0.346(13) 1 calc R . P D 3
H12G H 0.167731 0.414554 0.202899 0.052 Uiso 0.346(13) 1 calc R . P D 3
C13A C 0.0956(10) 0.3755(6) 0.3245(6) 0.038(3) Uani 0.338(13) 1 d D U P D 9
H13C H 0.048789 0.416623 0.297984 0.045 Uiso 0.338(13) 1 calc R . P D 9
H13D H 0.152680 0.403816 0.356562 0.045 Uiso 0.338(13) 1 calc R . P D 9
C14A C 0.0605(6) 0.3385(4) 0.3812(4) 0.0384(16) Uani 0.662(13) 1 d D U P D 10
H14C H 0.121907 0.373688 0.401746 0.046 Uiso 0.662(13) 1 calc R . P D 10
H14D H -0.011304 0.354349 0.402774 0.046 Uiso 0.662(13) 1 calc R . P D 10
C11A C 0.2810(8) 0.3195(6) 0.1778(7) 0.050(3) Uani 0.654(13) 1 d D U P D 4
H11C H 0.288662 0.327862 0.124955 0.060 Uiso 0.654(13) 1 calc R . P D 4
H11D H 0.338098 0.353328 0.204672 0.060 Uiso 0.654(13) 1 calc R . P D 4


_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 O8 2.3872(16) . ?
Eu1 O7 2.3953(16) . ?
Eu1 O6 2.3839(15) . ?
Eu1 O1 2.5737(16) . ?
Eu1 O4 2.4159(15) . ?
Eu1 O9 2.3668(16) . ?
Eu1 O11 2.5777(17) . ?
Eu1 O2 2.5854(16) . ?
Eu1 O5 2.3731(15) . ?
C39B S40B 1.722(14) . ?
C39B C43B 1.375(13) . ?
C39B C20 1.37(2) . ?
S40B C41B 1.699(13) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.345(12) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.419(13) . ?
C43B H43B 0.9500 . ?
O8 C27 1.260(3) . ?
O7 C22 1.266(3) . ?
O6 C20 1.259(3) . ?
O1 C10 1.413(3) . ?
O1 C14B 1.439(13) . ?
O1 C14A 1.433(7) . ?
O4 C13 1.255(3) . ?
F24 C23 1.325(3) . ?
O9 C29 1.262(3) . ?
O11 C11B 1.448(15) . ?
O11 C12 1.419(4) . ?
O11 C11A 1.385(9) . ?
O2 C12B 1.424(5) . ?
O2 C13B 1.386(5) . ?
O2 C12A 1.400(8) . ?
O2 C13A 1.451(9) . ?
F19 C16 1.315(3) . ?
F33 C30 1.316(3) . ?
O5 C15 1.259(3) . ?
F32 C30 1.327(3) . ?
F25 C23 1.330(3) . ?
F26 C23 1.327(3) . ?
F17 C16 1.327(3) . ?
F31 C30 1.332(3) . ?
F18 C16 1.331(4) . ?
C27B S28B 1.713(14) . ?
C27B C31B 1.374(14) . ?
C27B C27 1.394(15) . ?
S28B C29B 1.716(13) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.347(12) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.414(14) . ?
C31B H31B 0.9500 . ?
C27A S28A 1.715(7) . ?
C27A C31A 1.360(10) . ?
C27A C27 1.499(6) . ?
S28A C29A 1.719(5) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.349(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.410(11) . ?
C31A H31A 0.9500 . ?
C13 C16A 1.44(2) . ?
C13 C16B 1.496(11) . ?
C13 C14 1.411(3) . ?
C16A S17A 1.721(18) . ?
C16A C20A 1.387(19) . ?
S17A C18A 1.708(16) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.338(16) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.417(18) . ?
C20A H20A 0.9500 . ?
C16B S17B 1.709(10) . ?
C16B C20B 1.350(11) . ?
S17B C18B 1.717(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.329(8) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.402(12) . ?
C20B H20B 0.9500 . ?
C16 C15 1.526(3) . ?
C15 C14 1.377(3) . ?
C29 C28 1.372(4) . ?
C29 C30 1.524(4) . ?
C20 C21 1.416(3) . ?
C20 C39A 1.487(6) . ?
C23 C22 1.518(3) . ?
C22 C21 1.367(3) . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.411(3) . ?
C14 H14 0.9500 . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12A 1.486(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C11A 1.483(10) . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C13A 1.492(15) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14A 1.480(9) . ?
C39A S40A 1.714(6) . ?
C39A C43A 1.369(7) . ?
S40A C41A 1.718(5) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.353(5) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.406(7) . ?
C43A H43A 0.9500 . ?
C12A H12F 0.9900 . ?
C12A H12G 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 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
O8 Eu1 O7 124.26(5) . . ?
O8 Eu1 O1 141.40(6) . . ?
O8 Eu1 O4 132.24(6) . . ?
O8 Eu1 O11 68.58(6) . . ?
O8 Eu1 O2 113.66(6) . . ?
O7 Eu1 O1 71.04(5) . . ?
O7 Eu1 O4 74.06(6) . . ?
O7 Eu1 O11 138.80(6) . . ?
O7 Eu1 O2 122.07(6) . . ?
O6 Eu1 O8 70.97(5) . . ?
O6 Eu1 O7 70.64(5) . . ?
O6 Eu1 O1 84.80(6) . . ?
O6 Eu1 O4 144.70(6) . . ?
O6 Eu1 O11 139.35(6) . . ?
O6 Eu1 O2 133.87(5) . . ?
O1 Eu1 O11 126.26(6) . . ?
O1 Eu1 O2 63.35(6) . . ?
O4 Eu1 O1 84.31(6) . . ?
O4 Eu1 O11 71.62(6) . . ?
O4 Eu1 O2 67.92(5) . . ?
O9 Eu1 O8 71.71(6) . . ?
O9 Eu1 O7 129.94(6) . . ?
O9 Eu1 O6 72.85(6) . . ?
O9 Eu1 O1 72.65(6) . . ?
O9 Eu1 O4 134.27(5) . . ?
O9 Eu1 O11 90.77(6) . . ?
O9 Eu1 O2 66.48(6) . . ?
O9 Eu1 O5 144.76(6) . . ?
O11 Eu1 O2 63.16(6) . . ?
O5 Eu1 O8 73.05(5) . . ?
O5 Eu1 O7 72.32(6) . . ?
O5 Eu1 O6 95.76(5) . . ?
O5 Eu1 O1 140.87(5) . . ?
O5 Eu1 O4 72.81(5) . . ?
O5 Eu1 O11 76.30(6) . . ?
O5 Eu1 O2 130.15(5) . . ?
C43B C39B S40B 110.6(9) . . ?
C20 C39B S40B 123.7(16) . . ?
C20 C39B C43B 124.4(19) . . ?
C41B S40B C39B 90.6(8) . . ?
S40B C41B H41B 122.5 . . ?
C42B C41B S40B 115.0(12) . . ?
C42B C41B H41B 122.5 . . ?
C41B C42B H42B 125.1 . . ?
C41B C42B C43B 109.7(13) . . ?
C43B C42B H42B 125.1 . . ?
C39B C43B C42B 113.9(11) . . ?
C39B C43B H43B 123.1 . . ?
C42B C43B H43B 123.1 . . ?
C27 O8 Eu1 136.43(15) . . ?
C22 O7 Eu1 131.58(14) . . ?
C20 O6 Eu1 137.40(15) . . ?
C10 O1 Eu1 120.91(17) . . ?
C10 O1 C14B 117.0(8) . . ?
C10 O1 C14A 110.8(4) . . ?
C14B O1 Eu1 120.0(7) . . ?
C14A O1 Eu1 115.9(3) . . ?
C13 O4 Eu1 135.79(15) . . ?
C29 O9 Eu1 133.83(15) . . ?
C11B O11 Eu1 116.9(8) . . ?
C12 O11 Eu1 124.71(17) . . ?
C12 O11 C11B 118.3(9) . . ?
C11A O11 Eu1 117.8(5) . . ?
C11A O11 C12 114.0(5) . . ?
C12B O2 Eu1 116.0(2) . . ?
C13B O2 Eu1 115.6(2) . . ?
C12A O2 Eu1 118.1(4) . . ?
C13A O2 Eu1 117.5(4) . . ?
C15 O5 Eu1 133.62(15) . . ?
C31B C27B S28B 110.5(10) . . ?
C31B C27B C27 130.0(15) . . ?
C27 C27B S28B 119.1(12) . . ?
C27B S28B C29B 90.7(7) . . ?
S28B C29B H29B 123.0 . . ?
C30B C29B S28B 114.0(13) . . ?
C30B C29B H29B 123.0 . . ?
C29B C30B H30B 125.0 . . ?
C29B C30B C31B 110.0(14) . . ?
C31B C30B H30B 125.0 . . ?
C27B C31B C30B 113.9(13) . . ?
C27B C31B H31B 123.0 . . ?
C30B C31B H31B 123.0 . . ?
C31A C27A S28A 110.5(6) . . ?
C31A C27A C27 126.6(8) . . ?
C27 C27A S28A 122.7(5) . . ?
C27A S28A C29A 91.3(3) . . ?
S28A C29A H29A 123.6 . . ?
C30A C29A S28A 112.8(5) . . ?
C30A C29A H29A 123.6 . . ?
C29A C30A H30A 124.5 . . ?
C29A C30A C31A 111.0(8) . . ?
C31A C30A H30A 124.5 . . ?
C27A C31A C30A 114.4(9) . . ?
C27A C31A H31A 122.8 . . ?
C30A C31A H31A 122.8 . . ?
O4 C13 C16A 118.6(12) . . ?
O4 C13 C16B 116.1(5) . . ?
O4 C13 C14 124.6(2) . . ?
C14 C13 C16A 116.8(11) . . ?
C14 C13 C16B 119.3(5) . . ?
C13 C16A S17A 118.7(14) . . ?
C20A C16A C13 132.4(19) . . ?
C20A C16A S17A 108.6(18) . . ?
C16A S17A C18A 88.0(12) . . ?
S17A C18A H18A 119.2 . . ?
C19A C18A S17A 122(2) . . ?
C19A C18A H18A 119.2 . . ?
C18A C19A H19A 128.9 . . ?
C18A C19A C20A 102(2) . . ?
C20A C19A H19A 128.9 . . ?
C16A C20A C19A 119(3) . . ?
C16A C20A H20A 120.5 . . ?
C19A C20A H20A 120.5 . . ?
C13 C16B S17B 122.1(5) . . ?
C20B C16B C13 128.2(9) . . ?
C20B C16B S17B 109.7(8) . . ?
C16B S17B C18B 89.8(5) . . ?
S17B C18B H18B 122.0 . . ?
C19B C18B S17B 115.9(9) . . ?
C19B C18B H18B 122.0 . . ?
C18B C19B H19B 126.2 . . ?
C18B C19B C20B 107.5(10) . . ?
C20B C19B H19B 126.2 . . ?
C16B C20B C19B 117.0(10) . . ?
C16B C20B H20B 121.5 . . ?
C19B C20B H20B 121.5 . . ?
F19 C16 F17 107.6(2) . . ?
F19 C16 F18 105.6(2) . . ?
F19 C16 C15 111.7(2) . . ?
F17 C16 F18 105.8(2) . . ?
F17 C16 C15 114.6(2) . . ?
F18 C16 C15 111.0(2) . . ?
O5 C15 C16 113.1(2) . . ?
O5 C15 C14 129.4(2) . . ?
C14 C15 C16 117.5(2) . . ?
O9 C29 C28 128.9(2) . . ?
O9 C29 C30 112.3(2) . . ?
C28 C29 C30 118.7(2) . . ?
C39B C20 C21 117.7(9) . . ?
O6 C20 C39B 118.9(8) . . ?
O6 C20 C21 123.3(2) . . ?
O6 C20 C39A 117.1(3) . . ?
C21 C20 C39A 119.6(3) . . ?
F24 C23 F25 106.5(2) . . ?
F24 C23 F26 105.9(2) . . ?
F24 C23 C22 112.6(2) . . ?
F25 C23 C22 110.5(2) . . ?
F26 C23 F25 106.2(2) . . ?
F26 C23 C22 114.6(2) . . ?
O7 C22 C23 112.9(2) . . ?
O7 C22 C21 129.4(2) . . ?
C21 C22 C23 117.8(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(2) . . ?
C22 C21 H21 118.9 . . ?
C29 C28 H28 118.8 . . ?
C29 C28 C27 122.5(2) . . ?
C27 C28 H28 118.8 . . ?
O8 C27 C27B 117.9(14) . . ?
O8 C27 C27A 115.5(5) . . ?
O8 C27 C28 124.3(2) . . ?
C27B C27 C28 117.8(14) . . ?
C28 C27 C27A 120.2(6) . . ?
F33 C30 F32 108.3(3) . . ?
F33 C30 F31 106.0(2) . . ?
F33 C30 C29 114.4(2) . . ?
F32 C30 F31 104.7(2) . . ?
F32 C30 C29 111.8(2) . . ?
F31 C30 C29 111.0(2) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.6(2) . . ?
C15 C14 H14 118.2 . . ?
O11 C11B H11A 108.8 . . ?
O11 C11B H11B 108.8 . . ?
O11 C11B C12A 113.9(13) . . ?
H11A C11B H11B 107.7 . . ?
C12A C11B H11A 108.8 . . ?
C12A C11B H11B 108.8 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C12B H12A 109.7 . . ?
O2 C12B H12B 109.7 . . ?
O2 C12B C11A 109.9(7) . . ?
H12A C12B H12B 108.2 . . ?
C11A C12B H12A 109.7 . . ?
C11A C12B H12B 109.7 . . ?
O11 C12 H12C 109.5 . . ?
O11 C12 H12D 109.5 . . ?
O11 C12 H12E 109.5 . . ?
H12C C12 H12D 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
O1 C14B H14A 109.7 . . ?
O1 C14B H14B 109.7 . . ?
O1 C14B C13A 109.9(10) . . ?
H14A C14B H14B 108.2 . . ?
C13A C14B H14A 109.7 . . ?
C13A C14B H14B 109.7 . . ?
O2 C13B H13A 110.0 . . ?
O2 C13B H13B 110.0 . . ?
O2 C13B C14A 108.3(5) . . ?
H13A C13B H13B 108.4 . . ?
C14A C13B H13A 110.0 . . ?
C14A C13B H13B 110.0 . . ?
C20 C39A S40A 119.2(3) . . ?
C43A C39A C20 129.9(5) . . ?
C43A C39A S40A 110.8(4) . . ?
C39A S40A C41A 90.7(3) . . ?
S40A C41A H41A 123.1 . . ?
C42A C41A S40A 113.7(4) . . ?
C42A C41A H41A 123.1 . . ?
C41A C42A H42A 124.8 . . ?
C41A C42A C43A 110.3(5) . . ?
C43A C42A H42A 124.8 . . ?
C39A C43A C42A 114.4(5) . . ?
C39A C43A H43A 122.8 . . ?
C42A C43A H43A 122.8 . . ?
O2 C12A C11B 105.9(12) . . ?
O2 C12A H12F 110.6 . . ?
O2 C12A H12G 110.6 . . ?
C11B C12A H12F 110.6 . . ?
C11B C12A H12G 110.6 . . ?
H12F C12A H12G 108.7 . . ?
O2 C13A C14B 109.4(11) . . ?
O2 C13A H13C 109.8 . . ?
O2 C13A H13D 109.8 . . ?
C14B C13A H13C 109.8 . . ?
C14B C13A H13D 109.8 . . ?
H13C C13A H13D 108.2 . . ?
O1 C14A C13B 107.7(5) . . ?
O1 C14A H14C 110.2 . . ?
O1 C14A H14D 110.2 . . ?
C13B C14A H14C 110.2 . . ?
C13B C14A H14D 110.2 . . ?
H14C C14A H14D 108.5 . . ?
O11 C11A C12B 108.2(7) . . ?
O11 C11A H11C 110.1 . . ?
O11 C11A H11D 110.1 . . ?
C12B C11A H11C 110.1 . . ?
C12B C11A H11D 110.1 . . ?
H11C C11A H11D 108.4 . . ?

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
Eu1 O8 C27 C27B 167(5) . . . . ?
Eu1 O8 C27 C27A 170.7(16) . . . . ?
Eu1 O8 C27 C28 -11.9(4) . . . . ?
Eu1 O7 C22 C23 -155.49(16) . . . . ?
Eu1 O7 C22 C21 22.9(4) . . . . ?
Eu1 O6 C20 C39B 161(5) . . . . ?
Eu1 O6 C20 C21 -15.5(3) . . . . ?
Eu1 O6 C20 C39A 165.3(12) . . . . ?
Eu1 O1 C14B C13A -34.8(19) . . . . ?
Eu1 O1 C14A C13B 44.2(7) . . . . ?
Eu1 O4 C13 C16A -176(7) . . . . ?
Eu1 O4 C13 C16B -174(3) . . . . ?
Eu1 O4 C13 C14 5.8(4) . . . . ?
Eu1 O9 C29 C28 10.6(4) . . . . ?
Eu1 O9 C29 C30 -171.63(17) . . . . ?
Eu1 O11 C11B C12A 29.7(19) . . . . ?
Eu1 O11 C11A C12B -44.9(10) . . . . ?
Eu1 O2 C12B C11A -41.9(8) . . . . ?
Eu1 O2 C13B C14A 48.6(7) . . . . ?
Eu1 O2 C12A C11B 49.1(14) . . . . ?
Eu1 O2 C13A C14B -43.2(15) . . . . ?
Eu1 O5 C15 C16 -177.01(16) . . . . ?
Eu1 O5 C15 C14 2.5(4) . . . . ?
C39B S40B C41B C42B -2(5) . . . . ?
C39B C20 C21 C22 -178(5) . . . . ?
S40B C39B C43B C42B 4(8) . . . . ?
S40B C39B C20 O6 169(5) . . . . ?
S40B C39B C20 C21 -14(9) . . . . ?
S40B C41B C42B C43B 5(5) . . . . ?
C41B C42B C43B C39B -5(6) . . . . ?
C43B C39B S40B C41B -1(6) . . . . ?
C43B C39B C20 O6 4(10) . . . . ?
C43B C39B C20 C21 -179(6) . . . . ?
O7 C22 C21 C20 -3.0(4) . . . . ?
O6 C20 C21 C22 -1.6(4) . . . . ?
O6 C20 C39A S40A -7(2) . . . . ?
O6 C20 C39A C43A 177.2(19) . . . . ?
O1 C14B C13A O2 49(2) . . . . ?
O4 C13 C16A S17A 7(12) . . . . ?
O4 C13 C16A C20A -167(11) . . . . ?
O4 C13 C16B S17B -173(3) . . . . ?
O4 C13 C16B C20B 6(7) . . . . ?
O4 C13 C14 C15 -1.8(4) . . . . ?
F24 C23 C22 O7 -53.7(3) . . . . ?
F24 C23 C22 C21 127.6(3) . . . . ?
O9 C29 C28 C27 2.6(4) . . . . ?
O9 C29 C30 F33 171.7(2) . . . . ?
O9 C29 C30 F32 48.1(3) . . . . ?
O9 C29 C30 F31 -68.3(3) . . . . ?
O11 C11B C12A O2 -50(2) . . . . ?
O2 C12B C11A O11 55.9(11) . . . . ?
O2 C13B C14A O1 -60.2(8) . . . . ?
F19 C16 C15 O5 -43.4(3) . . . . ?
F19 C16 C15 C14 137.0(3) . . . . ?
O5 C15 C14 C13 -2.4(4) . . . . ?
F25 C23 C22 O7 65.2(3) . . . . ?
F25 C23 C22 C21 -113.4(3) . . . . ?
F26 C23 C22 O7 -174.8(2) . . . . ?
F26 C23 C22 C21 6.6(3) . . . . ?
F17 C16 C15 O5 -166.1(2) . . . . ?
F17 C16 C15 C14 14.4(4) . . . . ?
F18 C16 C15 O5 74.2(3) . . . . ?
F18 C16 C15 C14 -105.4(3) . . . . ?
C27B S28B C29B C30B 1(6) . . . . ?
S28B C27B C31B C30B -9(8) . . . . ?
S28B C27B C27 O8 18(9) . . . . ?
S28B C27B C27 C28 -163(4) . . . . ?
S28B C29B C30B C31B -6(5) . . . . ?
C29B C30B C31B C27B 10(7) . . . . ?
C31B C27B S28B C29B 5(7) . . . . ?
C31B C27B C27 O8 -169(8) . . . . ?
C31B C27B C27 C28 10(12) . . . . ?
C27A S28A C29A C30A -1.8(17) . . . . ?
S28A C27A C31A C30A -2(3) . . . . ?
S28A C27A C27 O8 -165.6(18) . . . . ?
S28A C27A C27 C28 17(3) . . . . ?
S28A C29A C30A C31A 1(2) . . . . ?
C29A C30A C31A C27A 0(3) . . . . ?
C31A C27A S28A C29A 2(2) . . . . ?
C31A C27A C27 O8 9(4) . . . . ?
C31A C27A C27 C28 -168(3) . . . . ?
C13 C16A S17A C18A 178(10) . . . . ?
C13 C16A C20A C19A -176(11) . . . . ?
C13 C16B S17B C18B 176(4) . . . . ?
C13 C16B C20B C19B -176(4) . . . . ?
C16A C13 C14 C15 180(7) . . . . ?
C16A S17A C18A C19A 2(6) . . . . ?
S17A C16A C20A C19A 9(11) . . . . ?
S17A C18A C19A C20A 3(4) . . . . ?
C18A C19A C20A C16A -8(8) . . . . ?
C20A C16A S17A C18A -6(8) . . . . ?
C16B C13 C14 C15 178(3) . . . . ?
C16B S17B C18B C19B 2(2) . . . . ?
S17B C16B C20B C19B 3(5) . . . . ?
S17B C18B C19B C20B -0.8(18) . . . . ?
C18B C19B C20B C16B -1(4) . . . . ?
C20B C16B S17B C18B -2(4) . . . . ?
C16 C15 C14 C13 177.1(2) . . . . ?
C29 C28 C27 O8 -2.2(4) . . . . ?
C29 C28 C27 C27B 179(5) . . . . ?
C29 C28 C27 C27A 175.2(16) . . . . ?
C20 C39B S40B C41B -168(7) . . . . ?
C20 C39B C43B C42B 171(7) . . . . ?
C20 C39A S40A C41A -177.9(17) . . . . ?
C20 C39A C43A C42A 176.7(18) . . . . ?
C23 C22 C21 C20 175.3(2) . . . . ?
C21 C20 C39A S40A 173.4(10) . . . . ?
C21 C20 C39A C43A -2(3) . . . . ?
C28 C29 C30 F33 -10.3(4) . . . . ?
C28 C29 C30 F32 -133.9(3) . . . . ?
C28 C29 C30 F31 109.7(3) . . . . ?
C27 C27B S28B C29B 179(7) . . . . ?
C27 C27B C31B C30B 178(8) . . . . ?
C27 C27A S28A C29A 177(3) . . . . ?
C27 C27A C31A C30A -177(3) . . . . ?
C30 C29 C28 C27 -175.0(2) . . . . ?
C14 C13 C16A S17A -174(6) . . . . ?
C14 C13 C16A C20A 11(17) . . . . ?
C14 C13 C16B S17B 7(5) . . . . ?
C14 C13 C16B C20B -174(4) . . . . ?
C10 O1 C14B C13A 129.0(13) . . . . ?
C10 O1 C14A C13B -173.1(5) . . . . ?
C12 O11 C11B C12A -148.6(13) . . . . ?
C12 O11 C11A C12B 155.2(7) . . . . ?
C39A C20 C21 C22 177.6(12) . . . . ?
C39A S40A C41A C42A 2.1(12) . . . . ?
S40A C39A C43A C42A 1(2) . . . . ?
S40A C41A C42A C43A -1.8(11) . . . . ?
C41A C42A C43A C39A 0.5(16) . . . . ?
C43A C39A S40A C41A -1.7(16) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 -1 0.1058 0.0000 0.9999 -0.9999 0.0170 -0.0109 -0.0540
0 -1 1 0.1488 -0.0000 -0.9999 0.9999 -0.0170 0.0109 0.0540
0 1 1 0.0510 0.0000 0.9999 0.9999 0.0532 0.0214 0.0061
0 -1 -1 0.0510 -0.0000 -0.9999 -0.9999 -0.0532 -0.0214 -0.0061
1 1 0 0.0946 0.9999 0.9999 0.0000 0.0563 -0.0476 -0.0044
-1 -1 1 0.2075 -0.9999 -0.9999 0.9999 -0.0382 0.0637 0.0344
-1 0 0 0.2909 -0.9999 -0.0000 -0.0000 -0.0212 0.0528 -0.0196

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1551910'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 F9 O9 S3 Y'
_chemical_formula_sum            'C30 H26 F9 O9 S3 Y'
_chemical_formula_weight         886.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H26 F9 O9 S3'
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'
F F 0.0171 0.0103 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5124(3)
_cell_length_b                   18.3614(5)
_cell_length_c                   18.9788(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.264(2)
_cell_angle_gamma                90
_cell_volume                     3625.30(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7641
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      28.7350
_cell_measurement_theta_min      2.4340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.3761
_exptl_crystal_size_mid          0.2202
_exptl_crystal_size_min          0.1982
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.418
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4530   38.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   20.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4530   38.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -57.00  -15.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       12.3905  -38.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   31.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4530  -99.0000  -30.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0566854000
_diffrn_orient_matrix_UB_12      0.0010444000
_diffrn_orient_matrix_UB_13      -0.0252654000
_diffrn_orient_matrix_UB_21      -0.0018353000
_diffrn_orient_matrix_UB_22      -0.0386004000
_diffrn_orient_matrix_UB_23      -0.0004660000
_diffrn_orient_matrix_UB_31      -0.0378424000
_diffrn_orient_matrix_UB_32      0.0003192000
_diffrn_orient_matrix_UB_33      0.0280838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6378
_reflns_number_total             8819
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8819
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+1.6695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          
;
Two thienyl group are disordered (2-fold rotation). They were refined using 2 components. Restraints were used on bond distances :
DFIX 1.72 S42B C41B
DFIX 1.69 S42B C43B
DFIX 1.335 C43B C44B
DFIX 1.42 C45B C44B
DFIX 1.38 C45B C41B
DFIX 1.72 S42A C41A
DFIX 1.69 S42A C43A
DFIX 1.335 C44A C43A
DFIX 1.42 C44A C45A
DFIX 1.38 C41A C45A
DFIX 1.72 S30A C29
DFIX 1.69 S30A C31A
DFIX 1.33 C32A C31A
DFIX 1.42 C32A C33A
DFIX 1.38 C29 C33A
DFIX 1.72 S30B C29
DFIX 1.69 S30B C31B
DFIX 1.33 C31B C32B
DFIX 1.42 C32B C33B
DFIX 1.38 C33B C29

Restraints were also used on anisotropic displacement parameters:
RIGU C41A S42A C44A C43A C45A
RIGU C45B S42B C41B C44B C43B
RIGU C33A C29 C32A C31A S30A
RIGU C29 C32B C31B S30B C33B
EADP C41A C41B
EADP C33B S30A


There may also be a slight disorder on the last thienyl group. (Hiershfeld tests alerts)
;



_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S42B-C41B
 1.72 with sigma of 0.02
 S42B-C43B
 1.69 with sigma of 0.02
 C43B-C44B
 1.335 with sigma of 0.02
 C45B-C44B
 1.42 with sigma of 0.02
 C45B-C41B
 1.38 with sigma of 0.02
 S42A-C41A
 1.72 with sigma of 0.02
 S42A-C43A
 1.69 with sigma of 0.02
 C44A-C43A
 1.335 with sigma of 0.02
 C44A-C45A
 1.42 with sigma of 0.02
 C41A-C45A
 1.38 with sigma of 0.02
 S30A-C29
 1.72 with sigma of 0.02
 S30A-C31A
 1.69 with sigma of 0.02
 C32A-C31A
 1.33 with sigma of 0.02
 C32A-C33A
 1.42 with sigma of 0.02
 C29-C33A
 1.38 with sigma of 0.02
 S30B-C29
 1.72 with sigma of 0.02
 S30B-C31B
 1.69 with sigma of 0.02
 C31B-C32B
 1.33 with sigma of 0.02
 C32B-C33B
 1.42 with sigma of 0.02
 C33B-C29
 1.38 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) = Uanis(C41B)
Uanis(C33B) = Uanis(S30A)
4. Rigid body (RIGU) restrains
 C41A, S42A, C44A, C43A, C45A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45B, S42B, C41B, C44B, C43B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33A, C29, C32A, C31A, S30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C32B, C31B, S30B, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C45B)=Sof(H45B)=Sof(S42B)=Sof(C41B)=Sof(C44B)=Sof(H44B)=Sof(C43B)=
 Sof(H43B)=1-FVAR(1)
 Sof(C41A)=Sof(S42A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=Sof(C45A)=
 Sof(H45A)=FVAR(1)
 Sof(C32B)=Sof(H32B)=Sof(C31B)=Sof(H31B)=Sof(S30B)=Sof(C33B)=Sof(H33B)=1-FVAR(2)
 Sof(S30A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C45B(H45B), C33A(H33A), C46(H46), C44B(H44B), C34(H34), C43B(H43B), C22(H22),
 C32B(H32B), C31B(H31B), C44A(H44A), C43A(H43A), C45A(H45A), C21(H21), C20(H20),
  C19(H19), C32A(H32A), C31A(H31A), C33B(H33B)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Y1 Y 0.19038(3) 0.62160(2) 0.68460(2) 0.03349(9) Uani 1 1 d . . . . .
C45B C -0.086(2) 0.8344(18) 0.612(2) 0.043(5) Uani 0.191(4) 1 d D U P A 2
H45B H -0.116121 0.792288 0.633862 0.051 Uiso 0.191(4) 1 calc R . P A 2
S30A S -0.18627(12) 0.70771(9) 0.78755(6) 0.0699(5) Uani 0.882(4) 1 d D U P B 3
O9 O 0.35867(16) 0.70247(10) 0.68390(10) 0.0370(4) Uani 1 1 d . . . . .
O7 O 0.30610(17) 0.61006(10) 0.79870(9) 0.0375(4) Uani 1 1 d . . . . .
F37 F 0.34564(18) 0.58305(14) 0.98310(9) 0.0729(6) Uani 1 1 d . . . . .
O8 O 0.10018(16) 0.73269(10) 0.65247(9) 0.0357(4) Uani 1 1 d . . . . .
F39 F 0.42908(18) 0.52507(12) 0.90501(10) 0.0668(5) Uani 1 1 d . . . . .
F38 F 0.48010(19) 0.63614(13) 0.92535(13) 0.0807(7) Uani 1 1 d . . . . .
O6 O 0.05407(17) 0.65075(11) 0.76334(9) 0.0388(4) Uani 1 1 d . . . . .
O4 O 0.22372(19) 0.62905(10) 0.56531(10) 0.0413(5) Uani 1 1 d . . . . .
F50 F 0.56119(18) 0.80447(13) 0.71263(11) 0.0788(6) Uani 1 1 d . . . . .
S42B S 0.0563(14) 0.9283(7) 0.5777(10) 0.040(2) Uani 0.191(4) 1 d D U P A 2
C35 C 0.2750(2) 0.61333(14) 0.86054(14) 0.0322(6) Uani 1 1 d . . . . .
F49 F 0.51271(18) 0.84451(15) 0.60843(14) 0.0977(9) Uani 1 1 d . . . . .
C40 C 0.1362(2) 0.79115(14) 0.62740(12) 0.0307(5) Uani 1 1 d . . . . .
C16 C 0.1508(3) 0.63774(15) 0.50731(14) 0.0391(7) Uani 1 1 d . . . . .
C33A C -0.1031(10) 0.6873(8) 0.9176(4) 0.055(2) Uani 0.882(4) 1 d D U P B 3
H33A H -0.048448 0.675226 0.960249 0.066 Uiso 0.882(4) 1 calc R . P B 3
O5 O 0.00217(19) 0.58776(11) 0.61631(10) 0.0452(5) Uani 1 1 d . . . . .
C46 C 0.2659(2) 0.80673(15) 0.62160(14) 0.0355(6) Uani 1 1 d . . . . .
H46 H 0.285697 0.849252 0.596783 0.043 Uiso 1 1 calc R . . . .
C41B C 0.044(4) 0.842(4) 0.610(9) 0.0329(14) Uani 0.191(4) 1 d D U P A 2
F27 F -0.2525(2) 0.63666(14) 0.57358(15) 0.0918(8) Uani 1 1 d . . . . .
C23 C -0.0457(3) 0.60321(16) 0.55331(16) 0.0433(7) Uani 1 1 d . . . . .
C44B C -0.175(4) 0.888(2) 0.583(4) 0.057(10) Uani 0.191(4) 1 d D U P A 2
H44B H -0.265736 0.884051 0.575905 0.069 Uiso 0.191(4) 1 calc R . P A 2
F25 F -0.2417(2) 0.5985(2) 0.47105(12) 0.1321(13) Uani 1 1 d . . . . .
C47 C 0.3644(2) 0.76187(15) 0.65098(13) 0.0343(6) Uani 1 1 d . . . . .
C28 C 0.0540(2) 0.65436(14) 0.82990(13) 0.0309(5) Uani 1 1 d . . . . .
F26 F -0.2230(2) 0.52610(13) 0.55926(17) 0.1035(9) Uani 1 1 d . . . . .
F51 F 0.57294(19) 0.73565(14) 0.62571(15) 0.0987(9) Uani 1 1 d . . . . .
C34 C 0.1599(2) 0.63511(14) 0.88041(14) 0.0330(6) Uani 1 1 d . . . . .
H34 H 0.151831 0.637186 0.929594 0.040 Uiso 1 1 calc R . . . .
C36 C 0.3829(3) 0.59039(18) 0.91875(16) 0.0437(7) Uani 1 1 d . . . . .
C43B C -0.103(2) 0.944(3) 0.568(4) 0.063(10) Uani 0.191(4) 1 d D U P A 2
H43B H -0.139489 0.989789 0.553419 0.075 Uiso 0.191(4) 1 calc R . P A 2
C29 C -0.0661(2) 0.68028(16) 0.85236(14) 0.0386(6) Uani 1 1 d D U . . .
C22 C 0.0156(3) 0.62859(18) 0.49886(16) 0.0487(8) Uani 1 1 d . . . . .
H22 H -0.033981 0.640290 0.454431 0.058 Uiso 1 1 calc R . . . .
C48 C 0.5029(3) 0.78715(18) 0.64828(16) 0.0463(7) Uani 1 1 d . . . . .
C24 C -0.1907(3) 0.5908(2) 0.53807(17) 0.0570(9) Uani 1 1 d . . . . .
C32B C -0.256(5) 0.732(4) 0.836(2) 0.080(15) Uani 0.118(4) 1 d D U P B 4
H32B H -0.311798 0.769045 0.814516 0.096 Uiso 0.118(4) 1 calc R . P B 4
C31B C -0.245(3) 0.712(6) 0.904(3) 0.063(15) Uani 0.118(4) 1 d D U P B 4
H31B H -0.313905 0.711654 0.931319 0.076 Uiso 0.118(4) 1 calc R . P B 4
O1 O 0.1299(2) 0.49959(11) 0.72648(11) 0.0539(6) Uani 1 1 d . . . . .
O2 O 0.3414(2) 0.52689(11) 0.66769(11) 0.0567(6) Uani 1 1 d . . . . .
O3 O 0.6056(3) 0.4953(2) 0.7428(2) 0.1241(14) Uani 1 1 d . . . . .
C12 C 0.3332(4) 0.45986(19) 0.7066(2) 0.0699(11) Uani 1 1 d . . . . .
H12A H 0.371176 0.466525 0.757006 0.084 Uiso 1 1 calc R . . . .
H12B H 0.381052 0.420777 0.685869 0.084 Uiso 1 1 calc R . . . .
C11 C 0.1966(4) 0.43994(19) 0.7020(2) 0.0738(12) Uani 1 1 d . . . . .
H11A H 0.160899 0.428393 0.652061 0.089 Uiso 1 1 calc R . . . .
H11B H 0.187174 0.396442 0.731593 0.089 Uiso 1 1 calc R . . . .
C13 C 0.4653(4) 0.5410(2) 0.6446(2) 0.0738(12) Uani 1 1 d . . . . .
H13A H 0.455988 0.581730 0.610041 0.089 Uiso 1 1 calc R . . . .
H13B H 0.492105 0.497339 0.619875 0.089 Uiso 1 1 calc R . . . .
C14 C 0.5670(4) 0.5595(2) 0.7046(2) 0.0818(14) Uani 1 1 d . . . . .
H14A H 0.641505 0.581606 0.686044 0.098 Uiso 1 1 calc R . . . .
H14B H 0.533596 0.595263 0.736435 0.098 Uiso 1 1 calc R . . . .
C10 C -0.0018(4) 0.4820(2) 0.7320(2) 0.0718(11) Uani 1 1 d . . . . .
H10A H -0.043879 0.524396 0.749888 0.108 Uiso 1 1 calc GR . . . .
H10B H -0.004318 0.441081 0.764991 0.108 Uiso 1 1 calc GR . . . .
H10C H -0.046777 0.468457 0.685014 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.6879(5) 0.5097(4) 0.8065(4) 0.162(4) Uani 1 1 d . . . . .
H15A H 0.768179 0.531047 0.795504 0.244 Uiso 1 1 calc GR . . . .
H15B H 0.706722 0.464204 0.832959 0.244 Uiso 1 1 calc GR . . . .
H15C H 0.646074 0.543936 0.835531 0.244 Uiso 1 1 calc GR . . . .
C41A C 0.0344(8) 0.8462(9) 0.606(2) 0.0329(14) Uani 0.809(4) 1 d D U P A 1
S42A S -0.11901(12) 0.82344(11) 0.61484(15) 0.0429(4) Uani 0.809(4) 1 d D U P A
1
C44A C -0.0767(7) 0.9514(5) 0.5692(7) 0.054(2) Uani 0.809(4) 1 d D U P A 1
H44A H -0.088885 1.000005 0.552509 0.065 Uiso 0.809(4) 1 calc R . P A 1
C43A C -0.1726(9) 0.9072(5) 0.5856(8) 0.054(2) Uani 0.809(4) 1 d D U P A 1
H43A H -0.260155 0.921667 0.581153 0.065 Uiso 0.809(4) 1 calc R . P A 1
C45A C 0.0428(13) 0.9152(6) 0.5802(9) 0.046(3) Uani 0.809(4) 1 d D U P A 1
H45A H 0.120921 0.936563 0.570771 0.055 Uiso 0.809(4) 1 calc R . P A 1
S18 S 0.37371(10) 0.66437(8) 0.45361(5) 0.0833(3) Uani 1 1 d . . . . .
C17 C 0.2103(3) 0.65763(16) 0.44390(15) 0.0448(7) Uani 1 1 d . . . . .
C21 C 0.1581(3) 0.67013(16) 0.37426(15) 0.0459(7) Uani 1 1 d . . . . .
H21 H 0.068434 0.667514 0.357933 0.055 Uiso 1 1 calc R . . . .
C20 C 0.2472(5) 0.6867(2) 0.33048(19) 0.0686(11) Uani 1 1 d . . . . .
H20 H 0.226064 0.697807 0.281296 0.082 Uiso 1 1 calc R . . . .
C19 C 0.3669(5) 0.6855(2) 0.3650(2) 0.0863(14) Uani 1 1 d . . . . .
H19 H 0.440683 0.695226 0.342962 0.104 Uiso 1 1 calc R . . . .
S30B S -0.0926(19) 0.6855(18) 0.9365(7) 0.051(4) Uani 0.118(4) 1 d D U P B 4
C32A C -0.2284(7) 0.7138(9) 0.9172(4) 0.081(3) Uani 0.882(4) 1 d D U P B 3
H32A H -0.267569 0.722408 0.958455 0.097 Uiso 0.882(4) 1 calc R . P B 3
C31A C -0.2853(7) 0.7252(6) 0.8495(4) 0.094(2) Uani 0.882(4) 1 d D U P B 3
H31A H -0.371600 0.741280 0.837632 0.113 Uiso 0.882(4) 1 calc R . P B 3
C33B C -0.171(3) 0.690(3) 0.8008(18) 0.0699(5) Uani 0.118(4) 1 d D U P B 4
H33B H -0.183476 0.672392 0.753194 0.084 Uiso 0.118(4) 1 calc R . P B 4


_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
Y1 O9 2.3112(18) . ?
Y1 O7 2.3360(18) . ?
Y1 O8 2.2946(18) . ?
Y1 O6 2.2779(17) . ?
Y1 O4 2.3441(18) . ?
Y1 O5 2.290(2) . ?
Y1 O1 2.490(2) . ?
Y1 O2 2.407(2) . ?
C45B H45B 0.9500 . ?
C45B C41B 1.38(2) . ?
C45B C44B 1.409(19) . ?
S30A C29 1.708(3) . ?
S30A C31A 1.709(4) . ?
O9 C47 1.263(3) . ?
O7 C35 1.264(3) . ?
F37 C36 1.342(3) . ?
O8 C40 1.254(3) . ?
F39 C36 1.334(4) . ?
F38 C36 1.315(3) . ?
O6 C28 1.265(3) . ?
O4 C16 1.258(3) . ?
F50 C48 1.324(4) . ?
S42B C41B 1.72(2) . ?
S42B C43B 1.684(19) . ?
C35 C34 1.377(4) . ?
C35 C36 1.525(4) . ?
F49 C48 1.309(3) . ?
C40 C46 1.414(4) . ?
C40 C41B 1.35(3) . ?
C40 C41A 1.486(8) . ?
C16 C22 1.417(4) . ?
C16 C17 1.480(4) . ?
C33A H33A 0.9500 . ?
C33A C29 1.356(7) . ?
C33A C32A 1.402(9) . ?
O5 C23 1.261(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(4) . ?
F27 C24 1.308(4) . ?
C23 C22 1.375(4) . ?
C23 C24 1.527(4) . ?
C44B H44B 0.9500 . ?
C44B C43B 1.335(19) . ?
F25 C24 1.315(4) . ?
C47 C48 1.536(4) . ?
C28 C34 1.406(4) . ?
C28 C29 1.469(4) . ?
F26 C24 1.315(4) . ?
F51 C48 1.308(4) . ?
C34 H34 0.9500 . ?
C43B H43B 0.9500 . ?
C29 S30B 1.663(12) . ?
C29 C33B 1.376(19) . ?
C22 H22 0.9500 . ?
C32B H32B 0.9500 . ?
C32B C31B 1.34(2) . ?
C32B C33B 1.42(2) . ?
C31B H31B 0.9500 . ?
C31B S30B 1.70(2) . ?
O1 C11 1.415(4) . ?
O1 C10 1.441(4) . ?
O2 C12 1.444(4) . ?
O2 C13 1.456(4) . ?
O3 C14 1.413(4) . ?
O3 C15 1.408(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.472(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.485(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C41A S42A 1.699(7) . ?
C41A C45A 1.363(9) . ?
S42A C43A 1.703(7) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.364(8) . ?
C44A C45A 1.411(11) . ?
C43A H43A 0.9500 . ?
C45A H45A 0.9500 . ?
S18 C17 1.705(3) . ?
S18 C19 1.717(4) . ?
C17 C21 1.376(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.373(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.333(6) . ?
C19 H19 0.9500 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.353(7) . ?
C31A H31A 0.9500 . ?
C33B H33B 0.9500 . ?

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
O9 Y1 O7 76.50(6) . . ?
O9 Y1 O4 74.70(7) . . ?
O9 Y1 O1 144.15(7) . . ?
O9 Y1 O2 86.75(7) . . ?
O7 Y1 O4 140.38(7) . . ?
O7 Y1 O1 75.24(7) . . ?
O7 Y1 O2 78.02(7) . . ?
O8 Y1 O9 73.43(6) . . ?
O8 Y1 O7 117.86(7) . . ?
O8 Y1 O4 78.75(6) . . ?
O8 Y1 O1 140.35(7) . . ?
O8 Y1 O2 149.55(7) . . ?
O6 Y1 O9 114.02(7) . . ?
O6 Y1 O7 72.91(6) . . ?
O6 Y1 O8 71.98(6) . . ?
O6 Y1 O4 144.63(7) . . ?
O6 Y1 O5 82.02(7) . . ?
O6 Y1 O1 77.79(7) . . ?
O6 Y1 O2 138.27(7) . . ?
O4 Y1 O1 116.18(7) . . ?
O4 Y1 O2 73.76(7) . . ?
O5 Y1 O9 140.44(7) . . ?
O5 Y1 O7 142.42(6) . . ?
O5 Y1 O8 78.48(7) . . ?
O5 Y1 O4 72.91(7) . . ?
O5 Y1 O1 72.37(7) . . ?
O5 Y1 O2 105.14(8) . . ?
O2 Y1 O1 66.17(7) . . ?
C41B C45B H45B 119.2 . . ?
C41B C45B C44B 122(3) . . ?
C44B C45B H45B 119.2 . . ?
C29 S30A C31A 91.2(3) . . ?
C47 O9 Y1 130.46(16) . . ?
C35 O7 Y1 133.34(16) . . ?
C40 O8 Y1 136.54(16) . . ?
C28 O6 Y1 139.30(17) . . ?
C16 O4 Y1 134.07(17) . . ?
C43B S42B C41B 94(2) . . ?
O7 C35 C34 128.5(2) . . ?
O7 C35 C36 113.2(2) . . ?
C34 C35 C36 118.3(2) . . ?
O8 C40 C46 123.4(2) . . ?
O8 C40 C41B 115.8(12) . . ?
O8 C40 C41A 116.3(3) . . ?
C46 C40 C41A 120.3(3) . . ?
C41B C40 C46 120.7(11) . . ?
O4 C16 C22 124.0(2) . . ?
O4 C16 C17 117.8(3) . . ?
C22 C16 C17 118.2(3) . . ?
C29 C33A H33A 122.6 . . ?
C29 C33A C32A 114.9(7) . . ?
C32A C33A H33A 122.6 . . ?
C23 O5 Y1 132.08(18) . . ?
C40 C46 H46 119.2 . . ?
C47 C46 C40 121.7(2) . . ?
C47 C46 H46 119.2 . . ?
C45B C41B S42B 103(2) . . ?
C40 C41B C45B 127(2) . . ?
C40 C41B S42B 129(2) . . ?
O5 C23 C22 128.5(3) . . ?
O5 C23 C24 113.4(2) . . ?
C22 C23 C24 118.1(3) . . ?
C45B C44B H44B 127.5 . . ?
C43B C44B C45B 105(4) . . ?
C43B C44B H44B 127.5 . . ?
O9 C47 C46 129.1(2) . . ?
O9 C47 C48 113.0(2) . . ?
C46 C47 C48 117.8(2) . . ?
O6 C28 C34 123.6(2) . . ?
O6 C28 C29 115.5(2) . . ?
C34 C28 C29 120.9(2) . . ?
C35 C34 C28 121.8(2) . . ?
C35 C34 H34 119.1 . . ?
C28 C34 H34 119.1 . . ?
F37 C36 C35 113.8(2) . . ?
F39 C36 F37 104.5(3) . . ?
F39 C36 C35 111.1(2) . . ?
F38 C36 F37 107.6(3) . . ?
F38 C36 F39 107.1(2) . . ?
F38 C36 C35 112.3(3) . . ?
S42B C43B H43B 122.3 . . ?
C44B C43B S42B 115(3) . . ?
C44B C43B H43B 122.3 . . ?
C33A C29 S30A 110.5(4) . . ?
C33A C29 C28 131.9(5) . . ?
C28 C29 S30A 117.67(19) . . ?
C28 C29 S30B 124.6(6) . . ?
C33B C29 C28 118.0(18) . . ?
C33B C29 S30B 116.6(19) . . ?
C16 C22 H22 119.1 . . ?
C23 C22 C16 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
F50 C48 C47 110.9(2) . . ?
F49 C48 F50 106.0(3) . . ?
F49 C48 C47 114.6(2) . . ?
F51 C48 F50 105.5(3) . . ?
F51 C48 F49 107.3(3) . . ?
F51 C48 C47 111.9(3) . . ?
F27 C24 C23 111.3(3) . . ?
F27 C24 F25 105.4(3) . . ?
F27 C24 F26 104.8(3) . . ?
F25 C24 C23 115.1(3) . . ?
F25 C24 F26 107.8(3) . . ?
F26 C24 C23 111.8(3) . . ?
C31B C32B H32B 125.4 . . ?
C31B C32B C33B 109(5) . . ?
C33B C32B H32B 125.4 . . ?
C32B C31B H31B 123.9 . . ?
C32B C31B S30B 112(3) . . ?
S30B C31B H31B 123.9 . . ?
C11 O1 Y1 115.50(19) . . ?
C11 O1 C10 112.1(3) . . ?
C10 O1 Y1 121.2(2) . . ?
C12 O2 Y1 117.28(19) . . ?
C12 O2 C13 115.3(3) . . ?
C13 O2 Y1 123.17(19) . . ?
C15 O3 C14 112.3(5) . . ?
O2 C12 H12A 110.1 . . ?
O2 C12 H12B 110.1 . . ?
O2 C12 C11 108.1(3) . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
O1 C11 C12 108.2(3) . . ?
O1 C11 H11A 110.1 . . ?
O1 C11 H11B 110.1 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O2 C13 H13A 109.0 . . ?
O2 C13 H13B 109.0 . . ?
O2 C13 C14 112.7(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
O3 C14 C13 108.9(4) . . ?
O3 C14 H14A 109.9 . . ?
O3 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C40 C41A S42A 117.4(4) . . ?
C45A C41A C40 130.5(8) . . ?
C45A C41A S42A 112.1(7) . . ?
C41A S42A C43A 91.1(4) . . ?
C43A C44A H44A 124.5 . . ?
C43A C44A C45A 111.0(9) . . ?
C45A C44A H44A 124.5 . . ?
S42A C43A H43A 123.5 . . ?
C44A C43A S42A 113.0(7) . . ?
C44A C43A H43A 123.5 . . ?
C41A C45A C44A 112.8(10) . . ?
C41A C45A H45A 123.6 . . ?
C44A C45A H45A 123.6 . . ?
C17 S18 C19 90.6(2) . . ?
C16 C17 S18 117.9(2) . . ?
C21 C17 C16 131.7(3) . . ?
C21 C17 S18 110.4(2) . . ?
C17 C21 H21 123.0 . . ?
C20 C21 C17 113.9(3) . . ?
C20 C21 H21 123.0 . . ?
C21 C20 H20 123.9 . . ?
C19 C20 C21 112.1(3) . . ?
C19 C20 H20 123.9 . . ?
S18 C19 H19 123.5 . . ?
C20 C19 S18 112.9(3) . . ?
C20 C19 H19 123.5 . . ?
C29 S30B C31B 87(2) . . ?
C33A C32A H32A 124.9 . . ?
C31A C32A C33A 110.2(6) . . ?
C31A C32A H32A 124.9 . . ?
S30A C31A H31A 123.4 . . ?
C32A C31A S30A 113.2(5) . . ?
C32A C31A H31A 123.4 . . ?
C29 C33B C32B 103(3) . . ?
C29 C33B H33B 128.4 . . ?
C32B C33B H33B 128.4 . . ?

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
Y1 O9 C47 C46 20.2(4) . . . . ?
Y1 O9 C47 C48 -163.31(18) . . . . ?
Y1 O7 C35 C34 -9.7(4) . . . . ?
Y1 O7 C35 C36 171.04(18) . . . . ?
Y1 O8 C40 C46 -10.5(4) . . . . ?
Y1 O8 C40 C41B 174(9) . . . . ?
Y1 O8 C40 C41A 171.7(18) . . . . ?
Y1 O6 C28 C34 -2.3(4) . . . . ?
Y1 O6 C28 C29 177.90(19) . . . . ?
Y1 O4 C16 C22 -15.7(4) . . . . ?
Y1 O4 C16 C17 165.25(18) . . . . ?
Y1 O5 C23 C22 20.6(5) . . . . ?
Y1 O5 C23 C24 -159.7(2) . . . . ?
Y1 O1 C11 C12 42.6(3) . . . . ?
Y1 O2 C12 C11 43.7(4) . . . . ?
Y1 O2 C13 C14 85.3(3) . . . . ?
C45B C44B C43B S42B 8(8) . . . . ?
O9 C47 C48 F50 -66.7(3) . . . . ?
O9 C47 C48 F49 173.3(3) . . . . ?
O9 C47 C48 F51 50.9(3) . . . . ?
O7 C35 C34 C28 3.3(4) . . . . ?
O7 C35 C36 F37 -170.5(3) . . . . ?
O7 C35 C36 F39 -52.9(3) . . . . ?
O7 C35 C36 F38 67.0(3) . . . . ?
O8 C40 C46 C47 -7.8(4) . . . . ?
O8 C40 C41B C45B -5(19) . . . . ?
O8 C40 C41B S42B 178(11) . . . . ?
O8 C40 C41A S42A -2(3) . . . . ?
O8 C40 C41A C45A 177(3) . . . . ?
O6 C28 C34 C35 2.7(4) . . . . ?
O6 C28 C29 S30A -4.1(3) . . . . ?
O6 C28 C29 C33A 176.0(10) . . . . ?
O6 C28 C29 S30B 176.6(15) . . . . ?
O6 C28 C29 C33B 8(3) . . . . ?
O4 C16 C22 C23 -5.5(5) . . . . ?
O4 C16 C17 S18 2.1(4) . . . . ?
O4 C16 C17 C21 179.4(3) . . . . ?
C40 C46 C47 O9 2.2(4) . . . . ?
C40 C46 C47 C48 -174.1(2) . . . . ?
C40 C41A S42A C43A 178(3) . . . . ?
C40 C41A C45A C44A -177(3) . . . . ?
C16 C17 C21 C20 -179.2(3) . . . . ?
C33A C32A C31A S30A -2.5(17) . . . . ?
O5 C23 C22 C16 3.2(5) . . . . ?
O5 C23 C24 F27 67.4(4) . . . . ?
O5 C23 C24 F25 -172.7(3) . . . . ?
O5 C23 C24 F26 -49.3(4) . . . . ?
C46 C40 C41B C45B 179(11) . . . . ?
C46 C40 C41B S42B 2(19) . . . . ?
C46 C40 C41A S42A -179.7(15) . . . . ?
C46 C40 C41A C45A -1(5) . . . . ?
C46 C47 C48 F50 110.2(3) . . . . ?
C46 C47 C48 F49 -9.8(4) . . . . ?
C46 C47 C48 F51 -132.3(3) . . . . ?
C41B C45B C44B C43B -10(12) . . . . ?
C41B S42B C43B C44B -4(9) . . . . ?
C41B C40 C46 C47 167(9) . . . . ?
C44B C45B C41B S42B 7(14) . . . . ?
C44B C45B C41B C40 -170(12) . . . . ?
C28 C29 S30B C31B -176(4) . . . . ?
C28 C29 C33B C32B -165(3) . . . . ?
C34 C35 C36 F37 10.2(4) . . . . ?
C34 C35 C36 F39 127.7(3) . . . . ?
C34 C35 C36 F38 -112.3(3) . . . . ?
C34 C28 C29 S30A 176.1(2) . . . . ?
C34 C28 C29 C33A -3.9(10) . . . . ?
C34 C28 C29 S30B -3.3(15) . . . . ?
C34 C28 C29 C33B -172(3) . . . . ?
C36 C35 C34 C28 -177.5(2) . . . . ?
C43B S42B C41B C45B -1(10) . . . . ?
C43B S42B C41B C40 176(15) . . . . ?
C29 S30A C31A C32A 2.6(10) . . . . ?
C29 C33A C32A C31A 1(2) . . . . ?
C29 C28 C34 C35 -177.5(3) . . . . ?
C22 C16 C17 S18 -177.0(2) . . . . ?
C22 C16 C17 C21 0.4(5) . . . . ?
C22 C23 C24 F27 -112.9(3) . . . . ?
C22 C23 C24 F25 7.0(5) . . . . ?
C22 C23 C24 F26 130.4(3) . . . . ?
C24 C23 C22 C16 -176.5(3) . . . . ?
C32B C31B S30B C29 -16(8) . . . . ?
C31B C32B C33B C29 -35(7) . . . . ?
O2 C12 C11 O1 -54.8(4) . . . . ?
O2 C13 C14 O3 75.0(4) . . . . ?
C12 O2 C13 C14 -70.9(4) . . . . ?
C13 O2 C12 C11 -158.7(3) . . . . ?
C10 O1 C11 C12 -173.0(3) . . . . ?
C15 O3 C14 C13 -171.2(4) . . . . ?
C41A C40 C46 C47 170.0(19) . . . . ?
C41A S42A C43A C44A 0.1(18) . . . . ?
S42A C41A C45A C44A 1(3) . . . . ?
C43A C44A C45A C41A -1(3) . . . . ?
C45A C41A S42A C43A -1(3) . . . . ?
C45A C44A C43A S42A 0.6(16) . . . . ?
S18 C17 C21 C20 -1.7(4) . . . . ?
C17 C16 C22 C23 173.5(3) . . . . ?
C17 S18 C19 C20 -0.4(4) . . . . ?
C17 C21 C20 C19 1.5(5) . . . . ?
C21 C20 C19 S18 -0.5(5) . . . . ?
C19 S18 C17 C16 179.1(3) . . . . ?
C19 S18 C17 C21 1.2(3) . . . . ?
S30B C29 C33B C32B 25(5) . . . . ?
C32A C33A C29 S30A 0.8(16) . . . . ?
C32A C33A C29 C28 -179.2(10) . . . . ?
C31A S30A C29 C33A -1.8(8) . . . . ?
C31A S30A C29 C28 178.2(4) . . . . ?
C33B C29 S30B C31B -7(5) . . . . ?
C33B C32B C31B S30B 33(9) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.1718 0.0001 -0.0009 1.0004 -0.0253 -0.0004 0.0281
0 0 -1 0.1718 -0.0001 0.0009 -1.0004 0.0253 0.0004 -0.0281
1 0 0 0.0991 1.0004 -0.0001 -0.0003 -0.0567 -0.0018 -0.0379
-1 0 0 0.0991 -1.0004 0.0001 0.0003 0.0567 0.0018 0.0379
0 1 0 0.1101 -0.0000 1.0007 0.0001 0.0010 -0.0386 0.0003
0 -1 0 0.1101 0.0000 -1.0007 -0.0001 -0.0010 0.0386 -0.0003

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1551912'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

# start Validation Reply Form
_vrf_CHEMW03_LBaig               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: There is a CH2Cl2 solvent molecule highly disordered in
the voids. We used squeeze bypass program to refine the solvent free
structure but we added the CH2Cl2 in the chemical formula, dcalc,
F000 and molecular weight (see _refine_special_details section).
;


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H44 Eu F24 N5 O6, C H2 Cl2'
_chemical_formula_sum            'C72 H46 Cl2 Eu F24 N5 O6'
_chemical_formula_weight         1756.00

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'
F F 0.0727 0.0534 '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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.7492(4)
_cell_length_b                   20.1925(3)
_cell_length_c                   25.8290(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.402(2)
_cell_angle_gamma                90
_cell_volume                     7170.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6285
_cell_measurement_theta_min      3.3890
_cell_measurement_theta_max      73.1950

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3581
_exptl_crystal_size_mid          0.0478
_exptl_crystal_size_min          0.0164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             3496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    8.012
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            26328
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.422
_diffrn_reflns_theta_max         73.664
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14104
_reflns_number_gt                8676
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SIR 97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
;
 SQUEEZE:
Crystal structure contains potential solvent accessible voids (V = 626Å3).
The absence of features in the electron density map don't enable us to locate 
solvent molecule (dichloromethane). We use the bypass program Squeeze (Platon) 
and 150 electrons per cell were counted. It represents 1 dichloromethane 
molecule per formula unit which was included in density(calc), F000 and 
molecular weight. The solvent free structure was refined with an improvement 
of agreement factors from 8 down to 6%.
;
_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] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14104
_refine_ls_number_parameters     966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.75849(3) 0.26124(2) 0.17038(2) 0.02686(9) Uani 1 1 d . . . . .
F1 F 0.9490(4) 0.4844(2) 0.0767(2) 0.0688(14) Uani 1 1 d . . . . .
F2 F 0.9123(4) 0.5827(2) 0.0094(2) 0.091(2) Uani 1 1 d . . . . .
F3 F 0.7770(5) 0.5661(3) -0.0661(2) 0.104(2) Uani 1 1 d . . . . .
F4 F 0.6788(5) 0.4506(3) -0.0737(2) 0.097(2) Uani 1 1 d . . . . .
F5 F 0.7121(4) 0.3526(2) -0.00516(19) 0.0677(13) Uani 1 1 d . . . . .
F6 F 1.1246(4) 0.2781(4) 0.0654(3) 0.128(3) Uani 1 1 d . . . . .
F7 F 1.1295(4) 0.2657(4) 0.1457(2) 0.107(2) Uani 1 1 d . . . . .
F8 F 1.0738(4) 0.1908(3) 0.1001(3) 0.104(2) Uani 1 1 d . . . . .
F9 F 0.5890(4) 0.2332(3) -0.03356(18) 0.0776(15) Uani 1 1 d . . . . .
F10 F 0.6505(5) 0.2368(4) -0.1306(2) 0.114(2) Uani 1 1 d . . . . .
F11 F 0.8319(5) 0.1949(4) -0.1549(2) 0.113(3) Uani 1 1 d . . . . .
F12 F 0.9540(4) 0.1521(3) -0.0791(2) 0.093(2) Uani 1 1 d . . . . .
F13 F 0.8944(4) 0.1488(2) 0.0194(2) 0.0691(14) Uani 1 1 d . . . . .
F14 F 0.4571(4) 0.0874(3) 0.0930(2) 0.0835(17) Uani 1 1 d . . . . .
F15 F 0.4129(3) 0.1828(3) 0.1166(3) 0.0869(19) Uani 1 1 d . . . . .
F16 F 0.4678(3) 0.1142(3) 0.17163(18) 0.0655(13) Uani 1 1 d . . . . .
F17 F 0.4140(3) 0.1665(3) 0.26684(18) 0.0696(14) Uani 1 1 d . . . . .
F18 F 0.3465(4) 0.1181(3) 0.3560(2) 0.093(2) Uani 1 1 d . . . . .
F19 F 0.4330(4) 0.1516(3) 0.44681(19) 0.0871(18) Uani 1 1 d . . . . .
F20 F 0.5921(4) 0.2307(3) 0.44752(15) 0.0650(13) Uani 1 1 d . . . . .
F21 F 0.6627(3) 0.2777(2) 0.35805(15) 0.0488(10) Uani 1 1 d . . . . .
F22A F 0.4153(9) 0.4105(6) 0.1903(5) 0.0890(16) Uani 0.491(6) 1 d . . P A 1
F23A F 0.4756(9) 0.3954(6) 0.1161(6) 0.0890(16) Uani 0.491(6) 1 d . . P A 1
F24A F 0.3702(10) 0.3252(6) 0.1478(6) 0.0890(16) Uani 0.491(6) 1 d . . P A 1
F22B F 0.4710(9) 0.4225(6) 0.1534(6) 0.0890(16) Uani 0.509(6) 1 d . . P A 2
F23B F 0.4314(9) 0.3347(6) 0.1100(5) 0.0890(16) Uani 0.509(6) 1 d . . P A 2
F24B F 0.3611(9) 0.3541(6) 0.1809(5) 0.0890(16) Uani 0.509(6) 1 d . . P A 2
O1 O 0.7828(3) 0.34251(19) 0.10390(17) 0.0378(11) Uani 1 1 d . . . . .
O2 O 0.9270(3) 0.2596(2) 0.14723(15) 0.0340(9) Uani 1 1 d . . . . .
O3 O 0.7681(3) 0.2112(2) 0.08554(17) 0.0374(10) Uani 1 1 d . . . . .
O4 O 0.6254(3) 0.1827(2) 0.15562(17) 0.0377(10) Uani 1 1 d . . . . .
O5 O 0.6650(3) 0.2460(2) 0.24921(15) 0.0344(10) Uani 1 1 d . . . . .
O6 O 0.6075(3) 0.3205(2) 0.15876(17) 0.0362(10) Uani 1 1 d . . . . .
N1 N 0.8241(4) 0.1506(2) 0.20488(19) 0.0322(11) Uani 1 1 d . . . . .
N2 N 0.9230(4) 0.0900(3) 0.2566(2) 0.0355(12) Uani 1 1 d . . . . .
N3 N 0.8662(4) 0.2661(3) 0.25541(19) 0.0323(11) Uani 1 1 d . . . . .
N4 N 0.7847(4) 0.3776(3) 0.2122(2) 0.0364(12) Uani 1 1 d . . . . .
N5 N 0.8736(4) 0.4452(2) 0.2633(2) 0.0363(12) Uani 1 1 d . . . . .
C1 C 0.6512(6) -0.0313(3) 0.0770(3) 0.0490(18) Uani 1 1 d . . . . .
H1 H 0.6199 0.0062 0.0916 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6025(7) -0.0685(4) 0.0402(3) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.5389 -0.0561 0.0294 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6462(9) -0.1235(4) 0.0193(3) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.6111 -0.1506 -0.0044 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7393(7) -0.1392(4) 0.0324(3) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.7705 -0.1755 0.0160 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7895(6) -0.1022(3) 0.0698(3) 0.0491(18) Uani 1 1 d . . . . .
H5 H 0.8539 -0.1142 0.0794 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7449(6) -0.0473(3) 0.0932(3) 0.0432(16) Uani 1 1 d . . . . .
C7 C 0.7942(5) -0.0117(3) 0.1365(3) 0.0382(15) Uani 1 1 d . . . . .
C8 C 0.8533(5) -0.0489(3) 0.1709(3) 0.0421(16) Uani 1 1 d . . . . .
H8 H 0.8597 -0.0952 0.1655 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9018(5) -0.0200(3) 0.2118(3) 0.0414(16) Uani 1 1 d . . . . .
H9 H 0.9426 -0.0451 0.2342 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8884(5) 0.0480(3) 0.2189(2) 0.0377(15) Uani 1 1 d . . . . .
C11 C 0.8287(5) 0.0853(3) 0.1865(2) 0.0301(13) Uani 1 1 d . . . . .
C12 C 0.7811(5) 0.0558(3) 0.1443(2) 0.0337(14) Uani 1 1 d . . . . .
H12 H 0.7411 0.0812 0.1217 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8818(4) 0.1505(3) 0.2465(2) 0.0306(13) Uani 1 1 d . . . . .
C14 C 1.0058(5) 0.0736(4) 0.2905(3) 0.0443(16) Uani 1 1 d . . . . .
H14A H 0.9897 0.0336 0.3110 0.053 Uiso 1 1 calc R U . . .
H14B H 1.0170 0.1105 0.3150 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0992(6) 0.0608(4) 0.2600(3) 0.0520(19) Uani 1 1 d . . . . .
H15A H 1.1517 0.0493 0.2849 0.062 Uiso 1 1 calc R U . . .
H15B H 1.0886 0.0219 0.2374 0.062 Uiso 1 1 calc R U . . .
C16 C 1.1333(6) 0.1174(4) 0.2272(3) 0.056(2) Uani 1 1 d . . . . .
H16 H 1.0799 0.1294 0.2024 0.068 Uiso 1 1 calc R U . . .
C17 C 1.1589(7) 0.1789(4) 0.2596(4) 0.076(3) Uani 1 1 d . . . . .
H17A H 1.0992 0.1986 0.2732 0.115 Uiso 1 1 calc R U . . .
H17B H 1.1924 0.2114 0.2378 0.115 Uiso 1 1 calc R U . . .
H17C H 1.2016 0.1661 0.2885 0.115 Uiso 1 1 calc R U . . .
C18 C 1.2226(7) 0.0960(5) 0.1958(4) 0.082(3) Uani 1 1 d . . . . .
H18A H 1.2736 0.0801 0.2194 0.123 Uiso 1 1 calc R U . . .
H18B H 1.2470 0.1338 0.1760 0.123 Uiso 1 1 calc R U . . .
H18C H 1.2041 0.0603 0.1719 0.123 Uiso 1 1 calc R U . . .
C19 C 0.8878(5) 0.2093(3) 0.2801(2) 0.0342(14) Uani 1 1 d . . . . .
C20 C 0.9057(5) 0.2064(3) 0.3330(2) 0.0376(15) Uani 1 1 d . . . . .
H20 H 0.9189 0.1653 0.3495 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9041(5) 0.2649(4) 0.3613(3) 0.0427(15) Uani 1 1 d . . . . .
H21 H 0.9156 0.2642 0.3976 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8856(5) 0.3240(3) 0.3363(2) 0.0390(15) Uani 1 1 d . . . . .
H22 H 0.8849 0.3645 0.3549 0.047 Uiso 1 1 calc R U . . .
C23 C 0.8679(5) 0.3230(3) 0.2829(2) 0.0353(14) Uani 1 1 d . . . . .
C24 C 0.8427(5) 0.3819(3) 0.2531(2) 0.0343(14) Uani 1 1 d . . . . .
C25 C 0.9593(5) 0.4664(4) 0.2932(3) 0.0481(18) Uani 1 1 d . . . . .
H25A H 0.9777 0.4312 0.3181 0.058 Uiso 1 1 calc R U . . .
H25B H 0.9432 0.5067 0.3131 0.058 Uiso 1 1 calc R U . . .
C26 C 1.0454(6) 0.4809(4) 0.2577(3) 0.057(2) Uani 1 1 d . . . . .
H26A H 1.0258 0.5156 0.2327 0.069 Uiso 1 1 calc R U . . .
H26B H 1.0994 0.4989 0.2791 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0827(6) 0.4221(4) 0.2280(4) 0.061(2) Uani 1 1 d . . . . .
H27 H 1.0255 0.3990 0.2120 0.073 Uiso 1 1 calc R U . . .
C28 C 1.1501(8) 0.4437(5) 0.1842(4) 0.090(3) Uani 1 1 d . . . . .
H28A H 1.1130 0.4695 0.1587 0.135 Uiso 1 1 calc R U . . .
H28B H 1.1777 0.4045 0.1674 0.135 Uiso 1 1 calc R U . . .
H28C H 1.2027 0.4711 0.1985 0.135 Uiso 1 1 calc R U . . .
C29 C 1.1365(9) 0.3722(5) 0.2622(5) 0.103(4) Uani 1 1 d . . . . .
H29A H 1.1980 0.3916 0.2742 0.154 Uiso 1 1 calc R U . . .
H29B H 1.1498 0.3320 0.2423 0.154 Uiso 1 1 calc R U . . .
H29C H 1.0962 0.3612 0.2922 0.154 Uiso 1 1 calc R U . . .
C30 C 0.8298(5) 0.4851(3) 0.2258(3) 0.0345(14) Uani 1 1 d . . . . .
C31 C 0.8345(5) 0.5524(3) 0.2187(3) 0.0409(16) Uani 1 1 d . . . . .
H31 H 0.8706 0.5804 0.2413 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7837(5) 0.5768(3) 0.1766(3) 0.0428(17) Uani 1 1 d . . . . .
H32 H 0.7858 0.6230 0.1698 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7285(5) 0.5356(3) 0.1431(3) 0.0389(15) Uani 1 1 d . . . . .
C34 C 0.7226(5) 0.4685(3) 0.1527(2) 0.0360(14) Uani 1 1 d . . . . .
H34 H 0.6840 0.4405 0.1313 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7744(5) 0.4432(3) 0.1944(2) 0.0339(14) Uani 1 1 d . . . . .
C36 C 0.6794(6) 0.5666(3) 0.0970(3) 0.0428(17) Uani 1 1 d . . . . .
C37 C 0.7218(6) 0.6221(4) 0.0727(3) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.7823 0.6392 0.0848 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6748(9) 0.6515(4) 0.0311(3) 0.071(3) Uani 1 1 d . . . . .
H38 H 0.7037 0.6887 0.0148 0.085 Uiso 1 1 calc R U . . .
C39 C 0.5882(9) 0.6284(5) 0.0129(3) 0.077(3) Uani 1 1 d . . . . .
H39 H 0.5568 0.6497 -0.0155 0.093 Uiso 1 1 calc R U . . .
C40 C 0.5460(7) 0.5736(4) 0.0360(3) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.4855 0.5573 0.0234 0.081 Uiso 1 1 calc R U . . .
C41 C 0.5919(6) 0.5424(3) 0.0778(3) 0.0502(19) Uani 1 1 d . . . . .
H41 H 0.5632 0.5044 0.0931 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8522(5) 0.3596(3) 0.0756(2) 0.0363(15) Uani 1 1 d . . . . .
C43 C 0.9454(5) 0.3326(4) 0.0754(3) 0.0469(18) Uani 1 1 d . . . . .
H43 H 0.9911 0.3477 0.0506 0.056 Uiso 1 1 calc R U . . .
C44 C 0.9728(5) 0.2841(3) 0.1105(3) 0.0378(15) Uani 1 1 d . . . . .
C45 C 1.0762(5) 0.2551(4) 0.1049(3) 0.054(2) Uani 1 1 d . . . . .
C46 C 0.8309(5) 0.4151(3) 0.0381(3) 0.0385(16) Uani 1 1 d . . . . .
C47 C 0.8814(6) 0.4744(3) 0.0397(3) 0.051(2) Uani 1 1 d . . . . .
C48 C 0.8642(7) 0.5252(3) 0.0055(4) 0.062(3) Uani 1 1 d . . . . .
C49 C 0.7958(8) 0.5170(4) -0.0321(3) 0.068(3) Uani 1 1 d . . . . .
C50 C 0.7448(7) 0.4593(4) -0.0359(3) 0.058(2) Uani 1 1 d . . . . .
C51 C 0.7619(6) 0.4086(4) -0.0003(3) 0.0491(19) Uani 1 1 d . . . . .
C52 C 0.7076(5) 0.1901(3) 0.0535(2) 0.0354(14) Uani 1 1 d . . . . .
C53 C 0.6146(5) 0.1660(3) 0.0651(3) 0.0386(15) Uani 1 1 d . . . . .
H53 H 0.5736 0.1503 0.0380 0.046 Uiso 1 1 calc R U . . .
C54 C 0.5823(5) 0.1650(3) 0.1156(3) 0.0358(14) Uani 1 1 d . . . . .
C55 C 0.4787(5) 0.1379(4) 0.1241(3) 0.0431(16) Uani 1 1 d . . . . .
C56 C 0.7387(6) 0.1900(3) -0.0035(2) 0.0421(16) Uani 1 1 d . . . . .
C57 C 0.8326(6) 0.1710(4) -0.0163(3) 0.0525(19) Uani 1 1 d . . . . .
C58 C 0.8631(7) 0.1721(4) -0.0676(3) 0.062(2) Uani 1 1 d . . . . .
C59 C 0.8021(8) 0.1929(5) -0.1051(3) 0.076(3) Uani 1 1 d . . . . .
C60 C 0.7105(8) 0.2141(5) -0.0936(3) 0.076(3) Uani 1 1 d . . . . .
C61 C 0.6791(6) 0.2118(4) -0.0427(3) 0.056(2) Uani 1 1 d . . . . .
C62 C 0.5768(4) 0.2556(3) 0.2596(2) 0.0336(13) Uani 1 1 d . . . . .
C63 C 0.5091(5) 0.2912(4) 0.2311(3) 0.0417(16) Uani 1 1 d . . . . .
H63 H 0.4451 0.2952 0.2444 0.050 Uiso 1 1 calc R U . . .
C64 C 0.5295(5) 0.3214(3) 0.1841(2) 0.0354(14) Uani 1 1 d . . . . .
C65 C 0.4487(6) 0.3605(4) 0.1585(3) 0.0481(18) Uani 1 1 d . . . . .
C66 C 0.5405(4) 0.2244(3) 0.3095(2) 0.0336(14) Uani 1 1 d . . . . .
C67 C 0.4610(5) 0.1826(4) 0.3102(3) 0.0455(17) Uani 1 1 d . . . . .
C68 C 0.4249(6) 0.1571(4) 0.3566(3) 0.060(2) Uani 1 1 d . . . . .
C69 C 0.4688(6) 0.1737(4) 0.4020(3) 0.058(2) Uani 1 1 d . . . . .
C70 C 0.5492(5) 0.2142(4) 0.4028(3) 0.0438(16) Uani 1 1 d . . . . .
C71 C 0.5850(4) 0.2381(3) 0.3562(2) 0.0362(13) 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
Eu1 O2 2.397(4) . ?
Eu1 O1 2.400(4) . ?
Eu1 O6 2.413(4) . ?
Eu1 O3 2.417(4) . ?
Eu1 O5 2.435(4) . ?
Eu1 O4 2.449(4) . ?
Eu1 N1 2.567(5) . ?
Eu1 N4 2.611(5) . ?
Eu1 N3 2.642(5) . ?
F1 C47 1.343(10) . ?
F2 C48 1.340(9) . ?
F3 C49 1.348(9) . ?
F4 C50 1.340(10) . ?
F5 C51 1.327(9) . ?
F6 C45 1.307(8) . ?
F7 C45 1.299(10) . ?
F8 C45 1.304(10) . ?
F9 C61 1.336(10) . ?
F10 C60 1.339(11) . ?
F11 C59 1.353(9) . ?
F12 C58 1.349(10) . ?
F13 C57 1.328(10) . ?
F14 C55 1.332(9) . ?
F15 C55 1.295(8) . ?
F16 C55 1.327(8) . ?
F17 C67 1.330(8) . ?
F18 C68 1.336(9) . ?
F19 C69 1.338(8) . ?
F20 C70 1.337(8) . ?
F21 C71 1.333(7) . ?
F22A C65 1.384(15) . ?
F23A C65 1.355(15) . ?
F24A C65 1.321(15) . ?
F22B C65 1.296(14) . ?
F23B C65 1.376(15) . ?
F24B C65 1.347(15) . ?
O1 C42 1.254(7) . ?
O2 C44 1.245(7) . ?
O3 C52 1.245(8) . ?
O4 C54 1.240(8) . ?
O5 C62 1.260(7) . ?
O6 C64 1.260(7) . ?
N1 C13 1.332(8) . ?
N1 C11 1.402(7) . ?
N2 C13 1.370(8) . ?
N2 C10 1.372(8) . ?
N2 C14 1.470(9) . ?
N3 C19 1.345(8) . ?
N3 C23 1.350(8) . ?
N4 C24 1.322(8) . ?
N4 C35 1.407(8) . ?
N5 C24 1.372(8) . ?
N5 C30 1.393(8) . ?
N5 C25 1.468(9) . ?
C1 C2 1.380(11) . ?
C1 C6 1.390(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.488(10) . ?
C7 C12 1.390(9) . ?
C7 C8 1.414(9) . ?
C8 C9 1.376(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(9) . ?
C11 C12 1.400(9) . ?
C12 H12 0.9500 . ?
C13 C19 1.473(8) . ?
C14 C15 1.533(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.499(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.538(11) . ?
C16 C17 1.539(12) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.387(9) . ?
C20 C21 1.390(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.456(9) . ?
C25 C26 1.529(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.506(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.528(13) . ?
C27 C28 1.530(11) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.373(9) . ?
C30 C35 1.394(9) . ?
C31 C32 1.379(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.417(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(9) . ?
C33 C36 1.502(10) . ?
C34 C35 1.386(9) . ?
C34 H34 0.9500 . ?
C36 C41 1.386(11) . ?
C36 C37 1.414(9) . ?
C37 C38 1.384(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.360(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(11) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.393(9) . ?
C42 C46 1.508(9) . ?
C43 C44 1.386(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.545(9) . ?
C46 C51 1.374(11) . ?
C46 C47 1.386(10) . ?
C47 C48 1.372(11) . ?
C48 C49 1.358(14) . ?
C49 C50 1.363(13) . ?
C50 C51 1.395(10) . ?
C52 C53 1.402(9) . ?
C52 C56 1.534(8) . ?
C53 C54 1.383(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.543(9) . ?
C56 C61 1.372(11) . ?
C56 C57 1.389(10) . ?
C57 C58 1.394(10) . ?
C58 C59 1.345(14) . ?
C59 C60 1.364(15) . ?
C60 C61 1.386(11) . ?
C62 C63 1.383(9) . ?
C62 C66 1.522(8) . ?
C63 C64 1.389(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.512(10) . ?
C66 C71 1.377(9) . ?
C66 C67 1.381(9) . ?
C67 C68 1.397(10) . ?
C68 C69 1.358(12) . ?
C69 C70 1.375(11) . ?
C70 C71 1.391(8) . ?

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 Eu1 O1 72.00(15) . . ?
O2 Eu1 O6 143.89(14) . . ?
O1 Eu1 O6 72.30(15) . . ?
O2 Eu1 O3 73.07(14) . . ?
O1 Eu1 O3 68.19(15) . . ?
O6 Eu1 O3 98.45(15) . . ?
O2 Eu1 O5 136.35(14) . . ?
O1 Eu1 O5 139.63(14) . . ?
O6 Eu1 O5 73.04(14) . . ?
O3 Eu1 O5 137.53(14) . . ?
O2 Eu1 O4 132.43(15) . . ?
O1 Eu1 O4 116.03(16) . . ?
O6 Eu1 O4 70.15(16) . . ?
O3 Eu1 O4 68.53(14) . . ?
O5 Eu1 O4 69.52(14) . . ?
O2 Eu1 N1 74.76(15) . . ?
O1 Eu1 N1 142.48(14) . . ?
O6 Eu1 N1 140.77(15) . . ?
O3 Eu1 N1 85.96(16) . . ?
O5 Eu1 N1 77.62(14) . . ?
O4 Eu1 N1 75.56(16) . . ?
O2 Eu1 N4 89.11(15) . . ?
O1 Eu1 N4 70.17(15) . . ?
O6 Eu1 N4 73.81(16) . . ?
O3 Eu1 N4 137.97(15) . . ?
O5 Eu1 N4 80.82(15) . . ?
O4 Eu1 N4 138.43(15) . . ?
N1 Eu1 N4 126.38(17) . . ?
O2 Eu1 N3 70.77(14) . . ?
O1 Eu1 N3 119.28(16) . . ?
O6 Eu1 N3 124.19(15) . . ?
O3 Eu1 N3 137.30(15) . . ?
O5 Eu1 N3 66.79(14) . . ?
O4 Eu1 N3 124.57(15) . . ?
N1 Eu1 N3 63.28(16) . . ?
N4 Eu1 N3 63.12(17) . . ?
C42 O1 Eu1 135.7(4) . . ?
C44 O2 Eu1 132.9(4) . . ?
C52 O3 Eu1 134.9(4) . . ?
C54 O4 Eu1 132.0(4) . . ?
C62 O5 Eu1 132.3(4) . . ?
C64 O6 Eu1 132.6(4) . . ?
C13 N1 C11 104.1(5) . . ?
C13 N1 Eu1 119.1(4) . . ?
C11 N1 Eu1 135.9(4) . . ?
C13 N2 C10 106.0(6) . . ?
C13 N2 C14 129.2(6) . . ?
C10 N2 C14 123.1(6) . . ?
C19 N3 C23 118.2(5) . . ?
C19 N3 Eu1 118.9(4) . . ?
C23 N3 Eu1 118.4(4) . . ?
C24 N4 C35 105.0(5) . . ?
C24 N4 Eu1 118.0(4) . . ?
C35 N4 Eu1 134.3(4) . . ?
C24 N5 C30 105.9(5) . . ?
C24 N5 C25 128.2(6) . . ?
C30 N5 C25 122.6(5) . . ?
C2 C1 C6 121.7(7) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.3(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 117.4(7) . . ?
C1 C6 C7 122.0(6) . . ?
C5 C6 C7 120.4(7) . . ?
C12 C7 C8 120.2(6) . . ?
C12 C7 C6 121.6(6) . . ?
C8 C7 C6 118.2(6) . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 116.9(7) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
N2 C10 C11 107.0(6) . . ?
N2 C10 C9 130.8(6) . . ?
C11 C10 C9 122.1(6) . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 N1 109.5(6) . . ?
C12 C11 N1 129.8(6) . . ?
C7 C12 C11 118.0(6) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N1 C13 N2 113.4(6) . . ?
N1 C13 C19 120.4(6) . . ?
N2 C13 C19 125.9(6) . . ?
N2 C14 C15 112.3(6) . . ?
N2 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 115.4(6) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C18 109.8(7) . . ?
C15 C16 C17 112.2(7) . . ?
C18 C16 C17 109.5(8) . . ?
C15 C16 H16 108.4 . . ?
C18 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 122.7(6) . . ?
N3 C19 C13 113.4(6) . . ?
C20 C19 C13 123.7(6) . . ?
C19 C20 C21 118.6(6) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 118.7(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
N3 C23 C22 122.2(6) . . ?
N3 C23 C24 114.4(6) . . ?
C22 C23 C24 123.2(6) . . ?
N4 C24 N5 113.4(6) . . ?
N4 C24 C23 120.6(6) . . ?
N5 C24 C23 125.9(6) . . ?
N5 C25 C26 111.3(6) . . ?
N5 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 115.0(7) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C29 112.8(8) . . ?
C26 C27 C28 111.2(7) . . ?
C29 C27 C28 108.8(8) . . ?
C26 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N5 130.1(6) . . ?
C31 C30 C35 123.3(7) . . ?
N5 C30 C35 106.6(5) . . ?
C30 C31 C32 115.7(7) . . ?
C30 C31 H31 122.1 . . ?
C32 C31 H31 122.1 . . ?
C31 C32 C33 122.6(6) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 C36 121.8(6) . . ?
C32 C33 C36 118.3(6) . . ?
C33 C34 C35 118.2(6) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C34 C35 C30 120.2(6) . . ?
C34 C35 N4 130.6(6) . . ?
C30 C35 N4 109.2(6) . . ?
C41 C36 C37 118.7(7) . . ?
C41 C36 C33 121.3(6) . . ?
C37 C36 C33 119.9(7) . . ?
C38 C37 C36 119.5(9) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 121.7(9) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.5(9) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 120.3(9) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.2(7) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
O1 C42 C43 126.7(6) . . ?
O1 C42 C46 115.7(6) . . ?
C43 C42 C46 117.6(6) . . ?
C44 C43 C42 121.4(6) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
O2 C44 C43 130.0(6) . . ?
O2 C44 C45 113.1(6) . . ?
C43 C44 C45 116.9(6) . . ?
F7 C45 F8 104.7(8) . . ?
F7 C45 F6 106.6(7) . . ?
F8 C45 F6 107.1(8) . . ?
F7 C45 C44 112.1(7) . . ?
F8 C45 C44 111.4(6) . . ?
F6 C45 C44 114.4(7) . . ?
C51 C46 C47 116.6(7) . . ?
C51 C46 C42 121.5(6) . . ?
C47 C46 C42 121.9(7) . . ?
F1 C47 C48 117.4(8) . . ?
F1 C47 C46 119.7(7) . . ?
C48 C47 C46 122.8(9) . . ?
F2 C48 C49 119.9(8) . . ?
F2 C48 C47 121.1(10) . . ?
C49 C48 C47 119.0(8) . . ?
F3 C49 C48 120.4(9) . . ?
F3 C49 C50 119.0(10) . . ?
C48 C49 C50 120.6(7) . . ?
F4 C50 C49 120.7(8) . . ?
F4 C50 C51 119.5(9) . . ?
C49 C50 C51 119.8(9) . . ?
F5 C51 C46 120.1(7) . . ?
F5 C51 C50 118.6(8) . . ?
C46 C51 C50 121.2(8) . . ?
O3 C52 C53 125.6(6) . . ?
O3 C52 C56 116.7(6) . . ?
C53 C52 C56 117.6(6) . . ?
C54 C53 C52 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
O4 C54 C53 128.9(6) . . ?
O4 C54 C55 114.9(6) . . ?
C53 C54 C55 116.3(6) . . ?
F15 C55 F16 107.9(6) . . ?
F15 C55 F14 107.1(7) . . ?
F16 C55 F14 104.9(6) . . ?
F15 C55 C54 112.0(6) . . ?
F16 C55 C54 111.7(6) . . ?
F14 C55 C54 112.9(6) . . ?
C61 C56 C57 117.6(7) . . ?
C61 C56 C52 122.7(7) . . ?
C57 C56 C52 119.6(7) . . ?
F13 C57 C56 121.3(7) . . ?
F13 C57 C58 118.0(8) . . ?
C56 C57 C58 120.6(8) . . ?
C59 C58 F12 120.7(8) . . ?
C59 C58 C57 120.0(9) . . ?
F12 C58 C57 119.3(9) . . ?
C58 C59 F11 120.1(10) . . ?
C58 C59 C60 120.9(8) . . ?
F11 C59 C60 119.0(10) . . ?
F10 C60 C59 121.0(8) . . ?
F10 C60 C61 119.6(10) . . ?
C59 C60 C61 119.4(9) . . ?
F9 C61 C56 121.5(7) . . ?
F9 C61 C60 116.9(8) . . ?
C56 C61 C60 121.6(9) . . ?
O5 C62 C63 127.7(5) . . ?
O5 C62 C66 116.0(5) . . ?
C63 C62 C66 116.3(5) . . ?
C62 C63 C64 123.6(6) . . ?
C62 C63 H63 118.2 . . ?
C64 C63 H63 118.2 . . ?
O6 C64 C63 128.7(6) . . ?
O6 C64 C65 114.0(6) . . ?
C63 C64 C65 117.3(6) . . ?
F22B C65 F24B 110.4(10) . . ?
F24A C65 F23A 109.8(10) . . ?
F22B C65 F23B 108.2(10) . . ?
F24B C65 F23B 101.9(10) . . ?
F24A C65 F22A 104.2(10) . . ?
F23A C65 F22A 101.1(9) . . ?
F22B C65 C64 112.1(8) . . ?
F24A C65 C64 114.0(8) . . ?
F24B C65 C64 114.8(7) . . ?
F23A C65 C64 114.9(7) . . ?
F23B C65 C64 108.8(7) . . ?
F22A C65 C64 111.6(8) . . ?
C71 C66 C67 117.3(6) . . ?
C71 C66 C62 120.7(5) . . ?
C67 C66 C62 122.0(6) . . ?
F17 C67 C66 121.2(6) . . ?
F17 C67 C68 117.3(6) . . ?
C66 C67 C68 121.5(7) . . ?
F18 C68 C69 120.6(7) . . ?
F18 C68 C67 120.0(8) . . ?
C69 C68 C67 119.4(7) . . ?
F19 C69 C68 120.1(8) . . ?
F19 C69 C70 119.1(8) . . ?
C68 C69 C70 120.8(7) . . ?
F20 C70 C69 120.8(6) . . ?
F20 C70 C71 120.2(6) . . ?
C69 C70 C71 119.0(7) . . ?
F21 C71 C66 120.3(5) . . ?
F21 C71 C70 117.8(6) . . ?
C66 C71 C70 121.9(6) . . ?

_refine_diff_density_max         1.527
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.088




####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1551911'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H17 Eu F24 O9'
_chemical_formula_sum            'C36 H17 Eu F24 O9'
_chemical_formula_weight         1201.45

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.38538(15)
_cell_length_b                   27.3868(4)
_cell_length_c                   18.8875(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.2707(17)
_cell_angle_gamma                90
_cell_volume                     4238.38(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7287
_cell_measurement_theta_min      3.9830
_cell_measurement_theta_max      73.3060

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2511
_exptl_crystal_size_mid          0.1933
_exptl_crystal_size_min          0.1062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    12.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            15468
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.227
_diffrn_reflns_theta_max         73.366
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8286
_reflns_number_gt                6987
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1120P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8286
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.33938(3) 0.64729(2) 0.23851(2) 0.02849(12) Uani 1 1 d . . . . .
F1 F 0.6338(6) 0.49702(16) 0.28464(19) 0.0625(11) Uani 1 1 d . . . . .
F2 F 0.8295(7) 0.42143(19) 0.2702(3) 0.0774(14) Uani 1 1 d . . . . .
F3 F 0.8017(6) 0.37671(15) 0.1413(3) 0.0692(12) Uani 1 1 d . . . . .
F4 F 0.5801(7) 0.4088(2) 0.0242(3) 0.0853(16) Uani 1 1 d . . . . .
F5 F 0.3818(5) 0.48285(19) 0.0373(2) 0.0685(12) Uani 1 1 d . . . . .
F6 F -0.1403(6) 0.58079(19) 0.0589(3) 0.0927(19) Uani 1 1 d . . . . .
F7 F -0.0903(5) 0.50404(17) 0.0742(3) 0.0759(15) Uani 1 1 d . . . . .
F8 F -0.1700(6) 0.5451(2) 0.1543(4) 0.0948(19) Uani 1 1 d . . . . .
F9 F 0.4475(8) 0.5044(2) 0.3975(3) 0.101(2) Uani 1 1 d . . . . .
F10 F 0.3837(11) 0.4117(2) 0.4317(4) 0.130(3) Uani 1 1 d . . . . .
F11 F 0.0795(10) 0.38621(18) 0.4462(3) 0.105(2) Uani 1 1 d . . . . .
F12 F -0.1608(7) 0.4538(2) 0.4282(3) 0.0847(16) Uani 1 1 d . . . . .
F13 F -0.1016(6) 0.54594(17) 0.3921(2) 0.0662(11) Uani 1 1 d . . . . .
F14 F 0.2931(9) 0.7260(3) 0.4768(5) 0.154(4) Uani 1 1 d . . . . .
F15 F 0.0756(12) 0.7403(3) 0.4075(4) 0.140(3) Uani 1 1 d . . . . .
F16 F 0.0782(12) 0.6923(2) 0.4898(4) 0.139(4) Uani 1 1 d . . . . .
F17 F 0.5639(7) 0.7680(2) 0.4055(3) 0.0860(17) Uani 1 1 d . . . . .
F18 F 0.7982(9) 0.8307(2) 0.4653(3) 0.104(2) Uani 1 1 d . . . . .
F19 F 0.8815(6) 0.90508(18) 0.3846(4) 0.0893(17) Uani 1 1 d . . . . .
F20 F 0.7273(8) 0.91570(19) 0.2451(3) 0.0934(18) Uani 1 1 d . . . . .
F21 F 0.4906(9) 0.85283(19) 0.1846(3) 0.0899(19) Uani 1 1 d . . . . .
F22 F -0.1236(7) 0.7584(3) 0.1129(3) 0.102(2) Uani 1 1 d . . . . .
F23 F -0.0728(6) 0.81926(17) 0.1828(3) 0.0873(17) Uani 1 1 d . . . . .
F24 F -0.1612(6) 0.7540(2) 0.2191(4) 0.104(2) Uani 1 1 d . . . . .
O1 O 0.4465(4) 0.57171(13) 0.20125(19) 0.0337(7) Uani 1 1 d . . . . .
O2 O 0.1134(5) 0.60244(14) 0.1725(2) 0.0358(8) Uani 1 1 d . . . . .
O3 O 0.2725(6) 0.58267(14) 0.3150(2) 0.0424(9) Uani 1 1 d . . . . .
O4 O 0.2539(6) 0.68023(15) 0.3416(2) 0.0447(9) Uani 1 1 d . . . . .
O5 O 0.4507(5) 0.72760(14) 0.2603(2) 0.0420(9) Uani 1 1 d . . . . .
O6 O 0.1219(5) 0.70581(14) 0.2003(2) 0.0435(9) Uani 1 1 d . . . . .
O7 O 0.5964(5) 0.63697(17) 0.3344(2) 0.0448(9) Uani 1 1 d . . . . .
O8 O 0.6058(5) 0.66015(15) 0.1972(2) 0.0390(8) Uani 1 1 d . . . . .
O9 O 0.3199(5) 0.66365(16) 0.1040(2) 0.0425(9) Uani 1 1 d . . . . .
C1 C 0.6175(8) 0.4759(2) 0.2201(3) 0.0412(12) Uani 1 1 d . . . . .
C2 C 0.7165(9) 0.4375(2) 0.2127(4) 0.0486(14) Uani 1 1 d . . . . .
C3 C 0.7049(8) 0.4146(2) 0.1482(4) 0.0485(14) Uani 1 1 d . . . . .
C4 C 0.5907(9) 0.4302(2) 0.0882(4) 0.0519(15) Uani 1 1 d . . . . .
C5 C 0.4901(7) 0.4684(2) 0.0969(3) 0.0441(13) Uani 1 1 d . . . . .
C6 C 0.4968(6) 0.49281(19) 0.1618(3) 0.0340(10) Uani 1 1 d . . . . .
C7 C 0.3849(7) 0.5338(2) 0.1700(3) 0.0346(11) Uani 1 1 d . . . . .
C8 C 0.2159(7) 0.5263(2) 0.1420(3) 0.0402(12) Uani 1 1 d . . . . .
H8 H 0.1820 0.4956 0.1206 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1004(7) 0.5604(2) 0.1442(3) 0.0372(11) Uani 1 1 d . . . . .
C10 C -0.0762(8) 0.5469(3) 0.1079(4) 0.0553(17) Uani 1 1 d . . . . .
C11 C 0.2948(13) 0.4921(3) 0.4020(4) 0.070(2) Uani 1 1 d . . . . .
C12 C 0.2626(15) 0.4446(3) 0.4210(4) 0.079(3) Uani 1 1 d . . . . .
C13 C 0.1090(15) 0.4319(3) 0.4287(4) 0.074(3) Uani 1 1 d . . . . .
C14 C -0.0116(11) 0.4656(3) 0.4193(4) 0.0617(19) Uani 1 1 d . . . . .
C15 C 0.0195(10) 0.5136(2) 0.4005(3) 0.0513(16) Uani 1 1 d . . . . .
C16 C 0.1762(10) 0.5273(2) 0.3917(3) 0.0505(15) Uani 1 1 d . . . . .
C17 C 0.2086(8) 0.5786(2) 0.3693(3) 0.0403(12) Uani 1 1 d . . . . .
C18 C 0.1708(8) 0.6172(2) 0.4114(3) 0.0447(13) Uani 1 1 d . . . . .
H18 H 0.1257 0.6106 0.4525 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1986(8) 0.6649(2) 0.3935(3) 0.0432(13) Uani 1 1 d . . . . .
C20 C 0.1620(11) 0.7057(3) 0.4443(4) 0.0595(18) Uani 1 1 d . . . . .
C21 C 0.6017(9) 0.8039(2) 0.3643(4) 0.0527(15) Uani 1 1 d . . . . .
C22 C 0.7240(10) 0.8362(3) 0.3966(4) 0.0612(18) Uani 1 1 d . . . . .
C23 C 0.7649(9) 0.8735(3) 0.3543(5) 0.064(2) Uani 1 1 d . . . . .
C24 C 0.6881(11) 0.8791(3) 0.2841(5) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.5635(10) 0.8465(2) 0.2533(4) 0.0540(16) Uani 1 1 d . . . . .
C26 C 0.5209(7) 0.8083(2) 0.2925(4) 0.0430(13) Uani 1 1 d . . . . .
C27 C 0.3962(8) 0.7699(2) 0.2591(3) 0.0403(12) Uani 1 1 d . . . . .
C28 C 0.2338(8) 0.7848(2) 0.2320(4) 0.0479(14) Uani 1 1 d . . . . .
H28 H 0.2076 0.8185 0.2317 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1116(8) 0.7515(2) 0.2057(3) 0.0429(13) Uani 1 1 d . . . . .
C30 C -0.0614(9) 0.7712(3) 0.1800(5) 0.0601(18) Uani 1 1 d . . . . .
C31 C 0.6039(11) 0.6367(4) 0.4104(4) 0.074(2) Uani 1 1 d . . . . .
H31A H 0.6271 0.6697 0.4298 0.111 Uiso 1 1 calc R U . . .
H31B H 0.6907 0.6145 0.4341 0.111 Uiso 1 1 calc R U . . .
H31C H 0.4992 0.6256 0.4197 0.111 Uiso 1 1 calc R U . . .
C32 C 0.7463(9) 0.6547(3) 0.3189(4) 0.0533(16) Uani 1 1 d . . . . .
H32A H 0.8406 0.6403 0.3531 0.064 Uiso 1 1 calc R U . . .
H32B H 0.7522 0.6907 0.3239 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7495(8) 0.6402(2) 0.2427(4) 0.0483(14) Uani 1 1 d . . . . .
H33A H 0.8484 0.6533 0.2288 0.058 Uiso 1 1 calc R U . . .
H33B H 0.7500 0.6042 0.2383 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6043(9) 0.6555(3) 0.1214(4) 0.0501(15) Uani 1 1 d . . . . .
H34A H 0.5953 0.6207 0.1067 0.060 Uiso 1 1 calc R U . . .
H34B H 0.7058 0.6691 0.1105 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4600(8) 0.6834(3) 0.0826(3) 0.0484(14) Uani 1 1 d . . . . .
H35A H 0.4723 0.7184 0.0955 0.058 Uiso 1 1 calc R U . . .
H35B H 0.4488 0.6802 0.0296 0.058 Uiso 1 1 calc R U . . .
C36 C 0.1707(9) 0.6749(3) 0.0540(3) 0.0539(16) Uani 1 1 d . . . . .
H36A H 0.0795 0.6588 0.0695 0.081 Uiso 1 1 calc R U . . .
H36B H 0.1770 0.6634 0.0055 0.081 Uiso 1 1 calc R U . . .
H36C H 0.1534 0.7103 0.0527 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.377(4) . ?
Eu1 O4 2.390(4) . ?
Eu1 O5 2.391(4) . ?
Eu1 O1 2.420(4) . ?
Eu1 O6 2.420(4) . ?
Eu1 O3 2.425(4) . ?
Eu1 O7 2.519(4) . ?
Eu1 O8 2.543(4) . ?
Eu1 O9 2.550(4) . ?
F1 C1 1.331(7) . ?
F2 C2 1.354(8) . ?
F3 C3 1.341(7) . ?
F4 C4 1.328(7) . ?
F5 C5 1.346(7) . ?
F6 C10 1.340(9) . ?
F7 C10 1.328(8) . ?
F8 C10 1.298(9) . ?
F9 C11 1.344(12) . ?
F10 C12 1.340(10) . ?
F11 C13 1.331(9) . ?
F12 C14 1.336(10) . ?
F13 C15 1.330(9) . ?
F14 C20 1.268(10) . ?
F15 C20 1.299(11) . ?
F16 C20 1.274(9) . ?
F17 C21 1.333(8) . ?
F18 C22 1.323(9) . ?
F19 C23 1.339(8) . ?
F20 C24 1.326(10) . ?
F21 C25 1.323(10) . ?
F22 C30 1.312(9) . ?
F23 C30 1.320(8) . ?
F24 C30 1.316(10) . ?
O1 C7 1.251(6) . ?
O2 C9 1.265(7) . ?
O3 C17 1.259(7) . ?
O4 C19 1.244(7) . ?
O5 C27 1.245(7) . ?
O6 C29 1.260(7) . ?
O7 C31 1.424(9) . ?
O7 C32 1.434(9) . ?
O8 C33 1.432(7) . ?
O8 C34 1.433(8) . ?
O9 C35 1.427(7) . ?
O9 C36 1.433(7) . ?
C1 C2 1.364(9) . ?
C1 C6 1.406(8) . ?
C2 C3 1.356(9) . ?
C3 C4 1.386(10) . ?
C4 C5 1.376(9) . ?
C5 C6 1.388(8) . ?
C6 C7 1.491(7) . ?
C7 C8 1.418(7) . ?
C8 C9 1.351(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.539(8) . ?
C11 C16 1.370(11) . ?
C11 C12 1.390(12) . ?
C12 C13 1.371(15) . ?
C13 C14 1.353(13) . ?
C14 C15 1.401(10) . ?
C15 C16 1.409(11) . ?
C16 C17 1.509(9) . ?
C17 C18 1.398(9) . ?
C18 C19 1.382(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.546(9) . ?
C21 C26 1.387(9) . ?
C21 C22 1.393(10) . ?
C22 C23 1.384(12) . ?
C23 C24 1.354(13) . ?
C24 C25 1.403(11) . ?
C25 C26 1.371(9) . ?
C26 C27 1.522(8) . ?
C27 C28 1.409(9) . ?
C28 C29 1.381(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.527(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.498(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.485(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 Eu1 O4 106.20(15) . . ?
O2 Eu1 O5 143.54(13) . . ?
O4 Eu1 O5 71.71(15) . . ?
O2 Eu1 O1 73.10(12) . . ?
O4 Eu1 O1 138.94(13) . . ?
O5 Eu1 O1 132.96(13) . . ?
O2 Eu1 O6 73.70(13) . . ?
O4 Eu1 O6 69.85(15) . . ?
O5 Eu1 O6 71.58(14) . . ?
O1 Eu1 O6 141.50(13) . . ?
O2 Eu1 O3 71.10(14) . . ?
O4 Eu1 O3 69.06(13) . . ?
O5 Eu1 O3 134.45(14) . . ?
O1 Eu1 O3 72.32(13) . . ?
O6 Eu1 O3 113.95(15) . . ?
O2 Eu1 O7 141.64(14) . . ?
O4 Eu1 O7 79.38(15) . . ?
O5 Eu1 O7 74.71(14) . . ?
O1 Eu1 O7 78.42(13) . . ?
O6 Eu1 O7 139.84(14) . . ?
O3 Eu1 O7 76.16(15) . . ?
O2 Eu1 O8 124.39(13) . . ?
O4 Eu1 O8 129.27(15) . . ?
O5 Eu1 O8 65.73(14) . . ?
O1 Eu1 O8 67.94(13) . . ?
O6 Eu1 O8 118.18(14) . . ?
O3 Eu1 O8 127.86(14) . . ?
O7 Eu1 O8 64.08(14) . . ?
O2 Eu1 O9 72.12(14) . . ?
O4 Eu1 O9 141.10(14) . . ?
O5 Eu1 O9 87.11(14) . . ?
O1 Eu1 O9 79.03(13) . . ?
O6 Eu1 O9 72.65(14) . . ?
O3 Eu1 O9 138.42(13) . . ?
O7 Eu1 O9 126.84(15) . . ?
O8 Eu1 O9 62.88(14) . . ?
C7 O1 Eu1 134.9(3) . . ?
C9 O2 Eu1 132.8(4) . . ?
C17 O3 Eu1 137.9(4) . . ?
C19 O4 Eu1 137.8(4) . . ?
C27 O5 Eu1 136.5(4) . . ?
C29 O6 Eu1 133.9(4) . . ?
C31 O7 C32 110.7(6) . . ?
C31 O7 Eu1 125.0(5) . . ?
C32 O7 Eu1 118.0(4) . . ?
C33 O8 C34 113.2(5) . . ?
C33 O8 Eu1 116.4(4) . . ?
C34 O8 Eu1 118.2(4) . . ?
C35 O9 C36 112.8(5) . . ?
C35 O9 Eu1 117.8(4) . . ?
C36 O9 Eu1 123.9(4) . . ?
F1 C1 C2 118.8(6) . . ?
F1 C1 C6 119.4(5) . . ?
C2 C1 C6 121.8(5) . . ?
F2 C2 C3 118.3(6) . . ?
F2 C2 C1 120.5(6) . . ?
C3 C2 C1 121.2(6) . . ?
F3 C3 C2 121.0(6) . . ?
F3 C3 C4 119.1(6) . . ?
C2 C3 C4 119.9(6) . . ?
F4 C4 C5 121.3(7) . . ?
F4 C4 C3 120.6(6) . . ?
C5 C4 C3 118.1(6) . . ?
F5 C5 C4 116.5(5) . . ?
F5 C5 C6 119.3(6) . . ?
C4 C5 C6 124.2(6) . . ?
C5 C6 C1 114.8(5) . . ?
C5 C6 C7 123.1(5) . . ?
C1 C6 C7 122.1(5) . . ?
O1 C7 C8 125.1(5) . . ?
O1 C7 C6 117.9(5) . . ?
C8 C7 C6 117.0(5) . . ?
C9 C8 C7 123.8(5) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
O2 C9 C8 130.1(5) . . ?
O2 C9 C10 113.2(5) . . ?
C8 C9 C10 116.7(5) . . ?
F8 C10 F7 106.6(6) . . ?
F8 C10 F6 106.3(7) . . ?
F7 C10 F6 107.4(6) . . ?
F8 C10 C9 111.9(6) . . ?
F7 C10 C9 113.9(6) . . ?
F6 C10 C9 110.4(6) . . ?
F9 C11 C16 119.1(7) . . ?
F9 C11 C12 119.4(8) . . ?
C16 C11 C12 121.4(9) . . ?
F10 C12 C13 120.8(9) . . ?
F10 C12 C11 119.0(10) . . ?
C13 C12 C11 120.2(9) . . ?
F11 C13 C14 120.1(10) . . ?
F11 C13 C12 119.5(10) . . ?
C14 C13 C12 120.4(7) . . ?
F12 C14 C13 120.7(7) . . ?
F12 C14 C15 119.3(8) . . ?
C13 C14 C15 120.0(8) . . ?
F13 C15 C14 118.4(7) . . ?
F13 C15 C16 121.1(6) . . ?
C14 C15 C16 120.5(8) . . ?
C11 C16 C15 117.6(7) . . ?
C11 C16 C17 121.8(7) . . ?
C15 C16 C17 120.5(6) . . ?
O3 C17 C18 125.8(6) . . ?
O3 C17 C16 116.3(5) . . ?
C18 C17 C16 117.9(5) . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O4 C19 C18 128.6(6) . . ?
O4 C19 C20 113.6(6) . . ?
C18 C19 C20 117.8(5) . . ?
F14 C20 F16 110.2(8) . . ?
F14 C20 F15 105.6(9) . . ?
F16 C20 F15 104.2(9) . . ?
F14 C20 C19 110.6(7) . . ?
F16 C20 C19 114.8(6) . . ?
F15 C20 C19 110.8(6) . . ?
F17 C21 C26 120.5(6) . . ?
F17 C21 C22 117.3(7) . . ?
C26 C21 C22 122.2(6) . . ?
F18 C22 C23 121.9(7) . . ?
F18 C22 C21 120.3(7) . . ?
C23 C22 C21 117.8(7) . . ?
F19 C23 C24 119.9(8) . . ?
F19 C23 C22 118.5(8) . . ?
C24 C23 C22 121.6(7) . . ?
F20 C24 C23 120.5(7) . . ?
F20 C24 C25 120.1(9) . . ?
C23 C24 C25 119.4(7) . . ?
F21 C25 C26 120.7(7) . . ?
F21 C25 C24 118.1(7) . . ?
C26 C25 C24 121.2(8) . . ?
C25 C26 C21 117.8(6) . . ?
C25 C26 C27 122.5(6) . . ?
C21 C26 C27 119.6(5) . . ?
O5 C27 C28 126.7(6) . . ?
O5 C27 C26 114.8(5) . . ?
C28 C27 C26 118.5(5) . . ?
C29 C28 C27 121.7(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
O6 C29 C28 128.7(6) . . ?
O6 C29 C30 113.7(6) . . ?
C28 C29 C30 117.5(6) . . ?
F22 C30 F24 106.0(8) . . ?
F22 C30 F23 106.8(7) . . ?
F24 C30 F23 105.9(7) . . ?
F22 C30 C29 111.6(6) . . ?
F24 C30 C29 111.7(6) . . ?
F23 C30 C29 114.3(6) . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 107.5(5) . . ?
O7 C32 H32A 110.2 . . ?
C33 C32 H32A 110.2 . . ?
O7 C32 H32B 110.2 . . ?
C33 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
O8 C33 C32 107.0(5) . . ?
O8 C33 H33A 110.3 . . ?
C32 C33 H33A 110.3 . . ?
O8 C33 H33B 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
O8 C34 C35 106.3(5) . . ?
O8 C34 H34A 110.5 . . ?
C35 C34 H34A 110.5 . . ?
O8 C34 H34B 110.5 . . ?
C35 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O9 C35 C34 107.4(5) . . ?
O9 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
O9 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O9 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         1.379
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.123

_shelxl_version_number           2013-4

