# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ybocf31m
_database_code_depnum_ccdc_archive 'CCDC 1437390'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 F36 O10 Yb2'
_chemical_formula_weight         1528.55

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'
O O 0.0106 0.0060 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.7029(6)
_cell_length_b                   18.0209(10)
_cell_length_c                   13.1321(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6370(10)
_cell_angle_gamma                90.00
_cell_volume                     2188.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_absorpt_coefficient_mu    4.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3486
_exptl_absorpt_correction_T_max  0.5549
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18172
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4287
_reflns_number_gt                3444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+7.5392P] 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         4287
_refine_ls_number_parameters     371
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.54199(2) 0.538179(12) 0.638023(15) 0.02612(6) Uani 1 1 d . . .
O1 O 0.6697(4) 0.4798(2) 0.7710(3) 0.0346(9) Uani 1 1 d . . .
F1 F 0.8736(4) 0.3824(3) 1.0016(3) 0.0768(13) Uani 1 1 d . . .
C1 C 0.7726(5) 0.4715(3) 0.8689(4) 0.0350(13) Uani 1 1 d . . .
H1A H 0.8691 0.4811 0.8588 0.042 Uiso 1 1 calc R . .
O2 O 0.6084(3) 0.45321(17) 0.5331(2) 0.0240(8) Uani 1 1 d . . .
F2 F 0.7975(5) 0.3455(2) 0.8380(3) 0.0711(13) Uani 1 1 d . . .
C2 C 0.7733(6) 0.3927(4) 0.9077(5) 0.0486(16) Uani 1 1 d . . .
O3 O 0.6706(3) 0.63008(16) 0.6403(3) 0.0393(10) Uani 1 1 d D . .
F3 F 0.6477(4) 0.3730(2) 0.9215(3) 0.0658(12) Uani 1 1 d . . .
C3 C 0.7509(6) 0.5284(4) 0.9474(4) 0.0431(16) Uani 1 1 d . . .
F4 F 0.7533(4) 0.5977(2) 0.9115(3) 0.0577(10) Uani 1 1 d . . .
C4 C 0.7307(5) 0.4048(3) 0.5788(4) 0.0260(11) Uani 1 1 d . . .
H4A H 0.7478 0.4045 0.6578 0.031 Uiso 1 1 calc R . .
O4 O 0.4297(4) 0.5929(2) 0.7554(3) 0.0492(11) Uani 1 1 d . . .
F5 F 0.8534(4) 0.5246(3) 1.0432(3) 0.0618(12) Uani 1 1 d . . .
C5 C 0.8643(6) 0.4354(4) 0.5604(5) 0.0480(17) Uani 1 1 d . . .
O5 O 0.3503(4) 0.4644(2) 0.6627(3) 0.0392(10) Uani 1 1 d . . .
F6 F 0.6231(3) 0.5223(2) 0.9678(3) 0.0563(11) Uani 1 1 d . . .
C6 C 0.6966(6) 0.3281(3) 0.5416(5) 0.0481(17) Uani 1 1 d . . .
F7 F 0.8749(4) 0.5096(2) 0.5704(4) 0.0699(13) Uani 1 1 d . . .
F8 F 0.9818(4) 0.4056(3) 0.6281(4) 0.0734(14) Uani 1 1 d . . .
F9 F 0.8688(4) 0.4214(2) 0.4612(3) 0.0617(11) Uani 1 1 d . . .
F10 F 0.8116(4) 0.2850(2) 0.5741(4) 0.0781(15) Uani 1 1 d . . .
C10 C 0.4421(9) 0.6678(4) 0.7934(6) 0.070(2) Uani 1 1 d . A .
H10A H 0.3831 0.6743 0.8416 0.105 Uiso 1 1 calc R . .
H10B H 0.4082 0.7018 0.7327 0.105 Uiso 1 1 calc R . .
H10C H 0.5435 0.6787 0.8320 0.105 Uiso 1 1 calc R . .
F11 F 0.5968(4) 0.2996(2) 0.5824(4) 0.0722(13) Uani 1 1 d . . .
C11 C 0.3142(6) 0.5541(4) 0.7817(5) 0.060(2) Uani 1 1 d . A .
H11A H 0.2193 0.5719 0.7355 0.073 Uiso 1 1 calc R . .
H11B H 0.3197 0.5639 0.8570 0.073 Uiso 1 1 calc R . .
F12 F 0.6446(4) 0.3239(2) 0.4366(3) 0.0631(12) Uani 1 1 d . . .
C12 C 0.3286(6) 0.4738(4) 0.7654(4) 0.0465(17) Uani 1 1 d . A .
H12A H 0.4120 0.4534 0.8222 0.056 Uiso 1 1 calc R . .
H12B H 0.2401 0.4473 0.7676 0.056 Uiso 1 1 calc R . .
C13 C 0.3384(6) 0.3881(4) 0.6317(5) 0.0495(16) Uani 1 1 d . A .
H13A H 0.2546 0.3660 0.6471 0.074 Uiso 1 1 calc R . .
H13B H 0.4263 0.3617 0.6718 0.074 Uiso 1 1 calc R . .
H13C H 0.3260 0.3844 0.5550 0.074 Uiso 1 1 calc R . .
F13 F 0.8315(5) 0.8064(3) 0.6547(6) 0.133(2) Uani 1 1 d DU A .
F14 F 0.6143(4) 0.7800(3) 0.6389(5) 0.122(2) Uani 1 1 d D A .
F15 F 0.7034(5) 0.7511(2) 0.5187(3) 0.0887(15) Uani 1 1 d D A .
C9 C 0.9159(2) 0.66451(14) 0.7300(2) 0.066(2) Uani 1 1 d D . .
C8 C 0.7315(4) 0.7561(2) 0.6219(3) 0.085(3) Uani 1 1 d DU . .
C7 C 0.7555(4) 0.6861(2) 0.6923(5) 0.043(3) Uani 0.605(5) 1 d PD A 1
H7A H 0.7261 0.6981 0.7571 0.051 Uiso 0.605(5) 1 calc PR A 1
F17 F 0.9470(6) 0.5979(2) 0.7692(4) 0.0448(19) Uani 0.605(5) 1 d PD A 1
F16 F 1.0206(5) 0.7103(3) 0.7638(6) 0.073(2) Uani 0.605(5) 1 d PD A 1
F18 F 0.9382(6) 0.6554(4) 0.6356(4) 0.104(4) Uani 0.605(5) 1 d PD A 1
C7' C 0.7847(5) 0.6694(5) 0.6295(5) 0.035(3) Uani 0.395(5) 1 d PD A 2
H7'A H 0.8100 0.6540 0.5642 0.042 Uiso 0.395(5) 1 calc PR A 2
F17' F 0.9320(14) 0.5953(2) 0.7600(10) 0.079(5) Uani 0.395(5) 1 d PD A 2
F16' F 1.0419(4) 0.6893(5) 0.7269(5) 0.060(3) Uani 0.395(5) 1 d PDU A 2
F18' F 0.8751(5) 0.7006(4) 0.8055(4) 0.065(2) Uani 0.395(5) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O3 2.068(3) . ?
Yb1 O1 2.092(3) . ?
Yb1 O2 2.279(3) . ?
Yb1 O2 2.284(3) 3_666 ?
Yb1 O4 2.356(4) . ?
Yb1 O5 2.388(4) . ?
Yb1 F12 3.056(4) 3_666 ?
Yb1 Yb1 3.7294(4) 3_666 ?
O1 C1 1.377(5) . ?
F1 C2 1.332(6) . ?
C1 C2 1.507(8) . ?
C1 C3 1.514(8) . ?
O2 C4 1.449(5) . ?
O2 Yb1 2.284(3) 3_666 ?
F2 C2 1.322(8) . ?
C2 F3 1.333(7) . ?
O3 C7 1.351(4) . ?
O3 C7' 1.357(5) . ?
C3 F4 1.337(7) . ?
C3 F5 1.348(6) . ?
C3 F6 1.350(7) . ?
C4 C6 1.470(8) . ?
C4 C5 1.494(8) . ?
O4 C10 1.433(8) . ?
O4 C11 1.449(8) . ?
C5 F8 1.328(7) . ?
C5 F9 1.340(8) . ?
C5 F7 1.345(8) . ?
O5 C13 1.428(7) . ?
O5 C12 1.436(7) . ?
C6 F12 1.319(7) . ?
C6 F10 1.320(7) . ?
C6 F11 1.343(8) . ?
C11 C12 1.477(10) . ?
F12 Yb1 3.056(4) 3_666 ?
F13 C8 1.302(4) . ?
F14 C8 1.298(4) . ?
F15 C8 1.302(4) . ?
C9 F16 1.280(4) . ?
C9 F17' 1.303(4) . ?
C9 F17 1.305(4) . ?
C9 F16' 1.314(4) . ?
C9 F18 1.331(4) . ?
C9 F18' 1.342(4) . ?
C9 C7 1.533(4) . ?
C9 C7' 1.534(4) . ?
C8 C7 1.540(4) . ?
C8 C7' 1.640(9) . ?

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
O3 Yb1 O1 100.84(13) . . ?
O3 Yb1 O2 105.48(13) . . ?
O1 Yb1 O2 87.84(13) . . ?
O3 Yb1 O2 99.36(12) . 3_666 ?
O1 Yb1 O2 153.56(13) . 3_666 ?
O2 Yb1 O2 70.38(12) . 3_666 ?
O3 Yb1 O4 92.99(15) . . ?
O1 Yb1 O4 86.48(14) . . ?
O2 Yb1 O4 161.40(14) . . ?
O2 Yb1 O4 109.34(12) 3_666 . ?
O3 Yb1 O5 159.33(14) . . ?
O1 Yb1 O5 84.01(13) . . ?
O2 Yb1 O5 94.71(12) . . ?
O2 Yb1 O5 83.09(12) 3_666 . ?
O4 Yb1 O5 67.08(14) . . ?
O3 Yb1 F12 69.49(11) . 3_666 ?
O1 Yb1 F12 145.07(13) . 3_666 ?
O2 Yb1 F12 126.93(11) . 3_666 ?
O2 Yb1 F12 59.30(10) 3_666 3_666 ?
O4 Yb1 F12 61.54(13) . 3_666 ?
O5 Yb1 F12 94.97(12) . 3_666 ?
O3 Yb1 Yb1 105.23(10) . 3_666 ?
O1 Yb1 Yb1 121.69(10) . 3_666 ?
O2 Yb1 Yb1 35.23(7) . 3_666 ?
O2 Yb1 Yb1 35.14(8) 3_666 3_666 ?
O4 Yb1 Yb1 141.45(9) . 3_666 ?
O5 Yb1 Yb1 88.65(9) . 3_666 ?
F12 Yb1 Yb1 93.12(7) 3_666 3_666 ?
C1 O1 Yb1 155.9(4) . . ?
O1 C1 C2 110.3(4) . . ?
O1 C1 C3 110.5(4) . . ?
C2 C1 C3 113.3(5) . . ?
C4 O2 Yb1 120.0(3) . . ?
C4 O2 Yb1 130.3(3) . 3_666 ?
Yb1 O2 Yb1 109.62(12) . 3_666 ?
F2 C2 F1 108.5(5) . . ?
F2 C2 F3 106.5(5) . . ?
F1 C2 F3 106.1(5) . . ?
F2 C2 C1 110.8(5) . . ?
F1 C2 C1 111.8(5) . . ?
F3 C2 C1 112.7(5) . . ?
C7 O3 C7' 43.2(4) . . ?
C7 O3 Yb1 151.5(4) . . ?
C7' O3 Yb1 157.5(5) . . ?
F4 C3 F5 106.8(5) . . ?
F4 C3 F6 105.2(5) . . ?
F5 C3 F6 105.9(4) . . ?
F4 C3 C1 111.8(5) . . ?
F5 C3 C1 112.7(5) . . ?
F6 C3 C1 113.8(5) . . ?
O2 C4 C6 110.8(4) . . ?
O2 C4 C5 110.6(4) . . ?
C6 C4 C5 114.4(5) . . ?
C10 O4 C11 111.1(5) . . ?
C10 O4 Yb1 128.0(4) . . ?
C11 O4 Yb1 119.9(4) . . ?
F8 C5 F9 107.5(5) . . ?
F8 C5 F7 108.1(5) . . ?
F9 C5 F7 105.0(6) . . ?
F8 C5 C4 110.7(5) . . ?
F9 C5 C4 111.9(5) . . ?
F7 C5 C4 113.3(5) . . ?
C13 O5 C12 111.0(5) . . ?
C13 O5 Yb1 119.8(3) . . ?
C12 O5 Yb1 113.8(3) . . ?
F12 C6 F10 108.8(6) . . ?
F12 C6 F11 107.5(5) . . ?
F10 C6 F11 106.7(5) . . ?
F12 C6 C4 112.1(5) . . ?
F10 C6 C4 111.3(5) . . ?
F11 C6 C4 110.1(5) . . ?
O4 C11 C12 108.9(5) . . ?
C6 F12 Yb1 106.9(3) . 3_666 ?
O5 C12 C11 107.4(5) . . ?
F16 C9 F17' 120.2(6) . . ?
F16 C9 F17 113.1(4) . . ?
F17' C9 F17 7.3(6) . . ?
F16 C9 F16' 31.0(4) . . ?
F17' C9 F16' 107.9(7) . . ?
F17 C9 F16' 102.6(5) . . ?
F16 C9 F18 93.8(5) . . ?
F17' C9 F18 97.2(8) . . ?
F17 C9 F18 99.8(5) . . ?
F16' C9 F18 66.3(4) . . ?
F16 C9 F18' 79.1(4) . . ?
F17' C9 F18' 106.1(8) . . ?
F17 C9 F18' 103.9(5) . . ?
F16' C9 F18' 110.1(4) . . ?
F18 C9 F18' 156.2(5) . . ?
F16 C9 C7 124.7(3) . . ?
F17' C9 C7 111.0(6) . . ?
F17 C9 C7 116.9(3) . . ?
F16' C9 C7 140.0(4) . . ?
F18 C9 C7 99.5(4) . . ?
F18' C9 C7 67.5(3) . . ?
F16 C9 C7' 128.8(4) . . ?
F17' C9 C7' 107.9(6) . . ?
F17 C9 C7' 115.1(4) . . ?
F16' C9 C7' 119.4(4) . . ?
F18 C9 C7' 62.1(4) . . ?
F18' C9 C7' 104.7(4) . . ?
C7 C9 C7' 37.9(4) . . ?
F14 C8 F13 108.4(5) . . ?
F14 C8 F15 106.5(4) . . ?
F13 C8 F15 107.1(5) . . ?
F14 C8 C7 98.6(4) . . ?
F13 C8 C7 114.2(4) . . ?
F15 C8 C7 121.0(4) . . ?
F14 C8 C7' 125.5(4) . . ?
F13 C8 C7' 117.1(4) . . ?
F15 C8 C7' 87.7(4) . . ?
C7 C8 C7' 36.4(3) . . ?
O3 C7 C9 112.2(3) . . ?
O3 C7 C8 110.5(4) . . ?
C9 C7 C8 110.9(3) . . ?
O3 C7' C9 111.8(4) . . ?
O3 C7' C8 104.6(5) . . ?
C9 C7' C8 105.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.167
####################################################################### 
# 
# 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_smocf3m
_database_code_depnum_ccdc_archive 'CCDC 1437391'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 F36 O10 Sm2'
_chemical_formula_weight         1483.17

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'
O O 0.0106 0.0060 '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'
Sm Sm -0.1638 3.4418 '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                   9.5630(19)
_cell_length_b                   17.979(4)
_cell_length_c                   13.370(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.261(4)
_cell_angle_gamma                90
_cell_volume                     2206.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.836
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4546
_exptl_absorpt_correction_T_max  0.6757
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17588
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4755
_reflns_number_gt                3740
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0237P)²+11.9331P] 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         4755
_refine_ls_number_parameters     364
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_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
Sm1 Sm 0.04655(3) 0.45703(2) 0.64126(2) 0.02743(10) Uani 1 1 d . . . . .
O1 O 0.1777(5) 0.5224(2) 0.7714(3) 0.0322(10) Uani 1 1 d . . . . .
C1 C 0.2770(7) 0.5322(4) 0.8663(4) 0.0342(15) Uani 1 1 d . . . . .
H1A H 0.3761 0.5225 0.8580 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2730(8) 0.6118(4) 0.9016(5) 0.0443(18) Uani 1 1 d . . . . .
F1 F 0.3695(5) 0.6246(3) 0.9936(3) 0.0698(15) Uani 1 1 d . . . . .
F2 F 0.1433(5) 0.6317(2) 0.9138(3) 0.0555(11) Uani 1 1 d . . . . .
F3 F 0.3013(5) 0.6587(3) 0.8334(3) 0.0607(12) Uani 1 1 d . . . . .
C3 C 0.2511(7) 0.4772(4) 0.9446(5) 0.0383(16) Uani 1 1 d . . . . .
F4 F 0.3558(4) 0.4805(3) 1.0372(3) 0.0575(13) Uani 1 1 d . . . . .
F5 F 0.2548(5) 0.4073(2) 0.9103(3) 0.0530(11) Uani 1 1 d . . . . .
F6 F 0.1252(4) 0.4849(2) 0.9661(3) 0.0442(10) Uani 1 1 d . . . . .
O2 O 0.1089(4) 0.5492(2) 0.5347(3) 0.0277(8) Uani 1 1 d . . . . .
C4 C 0.2256(7) 0.5978(3) 0.5768(4) 0.0331(14) Uani 1 1 d . . . . .
H4A H 0.2323 0.6044 0.6523 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3679(8) 0.5651(4) 0.5707(6) 0.0460(18) Uani 1 1 d . . . . .
F7 F 0.3800(5) 0.4943(3) 0.6007(4) 0.0651(13) Uani 1 1 d . . . . .
F8 F 0.3821(5) 0.5669(3) 0.4746(3) 0.0574(12) Uani 1 1 d . . . . .
F9 F 0.4825(5) 0.6010(3) 0.6320(4) 0.0674(14) Uani 1 1 d . . . . .
C6 C 0.1951(8) 0.6724(4) 0.5266(5) 0.0405(16) Uani 1 1 d . . . . .
F10 F 0.3088(5) 0.7172(2) 0.5462(4) 0.0641(14) Uani 1 1 d . . . . .
F11 F 0.0885(5) 0.7071(2) 0.5537(3) 0.0585(12) Uani 1 1 d . . . . .
F12 F 0.1477(4) 0.6655(2) 0.4209(3) 0.0443(10) Uani 1 1 d . . . . .
O3 O 0.1857(5) 0.3644(3) 0.6421(4) 0.0432(12) Uani 1 1 d . . . . .
C7 C 0.3068(11) 0.3220(6) 0.6401(8) 0.035(2) Uani 0.647(6) 1 d . . P A 1
H7A H 0.3541 0.3451 0.5898 0.041 Uiso 0.647(6) 1 calc R U P A 1
C8 C 0.4159(13) 0.3228(7) 0.7494(8) 0.041(3) Uani 0.647(6) 1 d D . P A 1
F13 F 0.444(2) 0.3922(8) 0.7846(12) 0.037(2) Uani 0.647(6) 1 d D . P A 1
F14 F 0.5409(10) 0.2901(6) 0.7466(7) 0.049(2) Uani 0.647(6) 1 d D . P A 1
F15 F 0.3623(7) 0.2872(4) 0.8180(4) 0.0483(17) Uani 0.647(6) 1 d D . P A 1
C9 C 0.2582(17) 0.2412(13) 0.6025(8) 0.051(3) Uani 0.647(6) 1 d D . P A 1
F16 F 0.3689(18) 0.1939(10) 0.6187(12) 0.088(6) Uani 0.647(6) 1 d D . P A 1
F17 F 0.1918(8) 0.2446(5) 0.5001(6) 0.0457(16) Uani 0.647(6) 1 d D . P A 1
F18 F 0.1608(13) 0.2151(11) 0.6479(11) 0.058(3) Uani 0.647(6) 1 d D . P A 1
C7' C 0.277(2) 0.3034(11) 0.6954(15) 0.035(2) Uani 0.353(6) 1 d . . P A 2
H7'A H 0.2574 0.2929 0.7636 0.041 Uiso 0.353(6) 1 calc R U P A 2
C8' C 0.432(3) 0.3266(14) 0.7126(13) 0.041(3) Uani 0.353(6) 1 d D . P A 2
F13' F 0.463(4) 0.3911(17) 0.763(3) 0.037(2) Uani 0.353(6) 1 d D . P A 2
F14' F 0.4608(12) 0.3422(7) 0.6232(9) 0.049(2) Uani 0.353(6) 1 d D . P A 2
F15' F 0.527(2) 0.2775(12) 0.7681(15) 0.0483(17) Uani 0.353(6) 1 d D . P A 2
C9' C 0.247(3) 0.238(2) 0.630(2) 0.051(3) Uani 0.353(6) 1 d D . P A 2
F16' F 0.338(4) 0.182(2) 0.661(3) 0.088(6) Uani 0.353(6) 1 d D . P A 2
F17' F 0.2478(16) 0.2472(11) 0.5309(15) 0.0457(16) Uani 0.353(6) 1 d D . P A 2
F18' F 0.114(3) 0.213(2) 0.624(2) 0.058(3) Uani 0.353(6) 1 d D . P A 2
O4 O -0.1573(5) 0.5355(3) 0.6683(3) 0.0353(10) Uani 1 1 d . . . . .
O5 O -0.0723(5) 0.4078(3) 0.7684(3) 0.0377(10) Uani 1 1 d . . . . .
C10 C -0.1603(8) 0.6128(4) 0.6399(6) 0.0466(18) Uani 1 1 d . . . . .
H10A H -0.2541 0.6345 0.6403 0.070 Uiso 1 1 calc R U . . .
H10B H -0.1472 0.6174 0.5700 0.070 Uiso 1 1 calc R U . . .
H10C H -0.0815 0.6393 0.6900 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1821(7) 0.5252(4) 0.7673(4) 0.0398(17) Uani 1 1 d . . . . .
H11A H -0.2720 0.5516 0.7699 0.048 Uiso 1 1 calc R U . . .
H11B H -0.0995 0.5457 0.8227 0.048 Uiso 1 1 calc R U . . .
C12 C -0.1969(8) 0.4446(4) 0.7838(5) 0.0452(18) Uani 1 1 d . . . . .
H12A H -0.2034 0.4354 0.8554 0.054 Uiso 1 1 calc R U . . .
H12B H -0.2867 0.4254 0.7340 0.054 Uiso 1 1 calc R U . . .
C13 C -0.0559(10) 0.3329(4) 0.8082(6) 0.055(2) Uani 1 1 d . . . . .
H13A H -0.0404 0.3339 0.8839 0.083 Uiso 1 1 calc R U . . .
H13B H 0.0280 0.3095 0.7925 0.083 Uiso 1 1 calc R U . . .
H13C H -0.1442 0.3044 0.7755 0.083 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
Sm1 O3 2.130(5) . ?
Sm1 O1 2.182(4) . ?
Sm1 O2 2.368(4) . ?
Sm1 O2 2.408(3) 3_566 ?
Sm1 O5 2.459(4) . ?
Sm1 O4 2.514(4) . ?
Sm1 F12 2.852(4) 3_566 ?
Sm1 Sm1 3.9452(9) 3_566 ?
O1 C1 1.367(6) . ?
C1 C3 1.509(9) . ?
C1 C2 1.511(10) . ?
C2 F3 1.324(9) . ?
C2 F1 1.335(7) . ?
C2 F2 1.344(8) . ?
C3 F6 1.321(7) . ?
C3 F5 1.343(8) . ?
C3 F4 1.358(7) . ?
O2 C4 1.406(7) . ?
O2 Sm1 2.408(3) 3_566 ?
C4 C6 1.492(9) . ?
C4 C5 1.507(10) . ?
C5 F8 1.330(9) . ?
C5 F7 1.330(9) . ?
C5 F9 1.337(8) . ?
C6 F10 1.317(8) . ?
C6 F11 1.329(8) . ?
C6 F12 1.364(7) . ?
F12 Sm1 2.852(4) 3_566 ?
O3 C7 1.393(11) . ?
O3 C7' 1.458(19) . ?
C7 C8 1.540(15) . ?
C7 C9 1.56(3) . ?
C8 F15 1.332(8) . ?
C8 F13 1.335(8) . ?
C8 F14 1.342(8) . ?
C9 F16 1.328(8) . ?
C9 F18 1.330(9) . ?
C9 F17 1.340(9) . ?
C7' C9' 1.44(5) . ?
C7' C8' 1.49(3) . ?
C8' F14' 1.329(10) . ?
C8' F13' 1.331(10) . ?
C8' F15' 1.333(10) . ?
C9' F16' 1.329(10) . ?
C9' F17' 1.333(10) . ?
C9' F18' 1.334(10) . ?
O4 C11 1.421(7) . ?
O4 C10 1.439(8) . ?
O5 C12 1.428(8) . ?
O5 C13 1.440(8) . ?
C11 C12 1.479(10) . ?

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
O3 Sm1 O1 101.43(16) . . ?
O3 Sm1 O2 106.75(17) . . ?
O1 Sm1 O2 85.29(14) . . ?
O3 Sm1 O2 100.55(15) . 3_566 ?
O1 Sm1 O2 149.75(15) . 3_566 ?
O2 Sm1 O2 68.59(15) . 3_566 ?
O3 Sm1 O5 97.11(18) . . ?
O1 Sm1 O5 85.19(15) . . ?
O2 Sm1 O5 155.63(15) . . ?
O2 Sm1 O5 112.36(14) 3_566 . ?
O3 Sm1 O4 161.24(18) . . ?
O1 Sm1 O4 83.02(15) . . ?
O2 Sm1 O4 91.71(14) . . ?
O2 Sm1 O4 82.82(13) 3_566 . ?
O5 Sm1 O4 64.88(15) . . ?
O3 Sm1 F12 75.66(15) . 3_566 ?
O1 Sm1 F12 146.17(13) . 3_566 ?
O2 Sm1 F12 128.20(11) . 3_566 ?
O2 Sm1 F12 60.40(12) 3_566 3_566 ?
O5 Sm1 F12 62.22(13) . 3_566 ?
O4 Sm1 F12 90.44(14) . 3_566 ?
O3 Sm1 Sm1 106.54(13) . 3_566 ?
O1 Sm1 Sm1 118.55(11) . 3_566 ?
O2 Sm1 Sm1 34.62(8) . 3_566 ?
O2 Sm1 Sm1 33.97(10) 3_566 3_566 ?
O5 Sm1 Sm1 141.15(11) . 3_566 ?
O4 Sm1 Sm1 86.66(9) . 3_566 ?
F12 Sm1 Sm1 94.00(7) 3_566 3_566 ?
C1 O1 Sm1 154.7(4) . . ?
O1 C1 C3 110.7(5) . . ?
O1 C1 C2 109.8(5) . . ?
C3 C1 C2 112.3(5) . . ?
F3 C2 F1 107.6(6) . . ?
F3 C2 F2 106.7(6) . . ?
F1 C2 F2 105.4(6) . . ?
F3 C2 C1 111.1(6) . . ?
F1 C2 C1 112.3(6) . . ?
F2 C2 C1 113.3(6) . . ?
F6 C3 F5 106.5(6) . . ?
F6 C3 F4 106.3(5) . . ?
F5 C3 F4 105.6(5) . . ?
F6 C3 C1 114.8(6) . . ?
F5 C3 C1 110.5(5) . . ?
F4 C3 C1 112.4(5) . . ?
C4 O2 Sm1 120.0(3) . . ?
C4 O2 Sm1 128.6(3) . 3_566 ?
Sm1 O2 Sm1 111.42(15) . 3_566 ?
O2 C4 C6 110.3(5) . . ?
O2 C4 C5 111.3(5) . . ?
C6 C4 C5 113.1(6) . . ?
F8 C5 F7 107.0(6) . . ?
F8 C5 F9 107.1(6) . . ?
F7 C5 F9 106.9(6) . . ?
F8 C5 C4 112.4(6) . . ?
F7 C5 C4 111.2(6) . . ?
F9 C5 C4 112.1(6) . . ?
F10 C6 F11 108.2(6) . . ?
F10 C6 F12 106.1(6) . . ?
F11 C6 F12 105.5(5) . . ?
F10 C6 C4 114.4(6) . . ?
F11 C6 C4 111.6(6) . . ?
F12 C6 C4 110.5(5) . . ?
C6 F12 Sm1 111.9(4) . 3_566 ?
C7 O3 Sm1 161.7(6) . . ?
C7' O3 Sm1 151.6(9) . . ?
O3 C7 C8 108.8(8) . . ?
O3 C7 C9 109.9(9) . . ?
C8 C7 C9 112.0(9) . . ?
F15 C8 F13 106.6(10) . . ?
F15 C8 F14 109.1(8) . . ?
F13 C8 F14 109.0(13) . . ?
F15 C8 C7 111.1(10) . . ?
F13 C8 C7 111.1(12) . . ?
F14 C8 C7 110.0(9) . . ?
F16 C9 F18 109.2(16) . . ?
F16 C9 F17 108.8(14) . . ?
F18 C9 F17 106.9(14) . . ?
F16 C9 C7 113.0(14) . . ?
F18 C9 C7 111.4(14) . . ?
F17 C9 C7 107.4(14) . . ?
C9' C7' O3 108.8(16) . . ?
C9' C7' C8' 110.1(19) . . ?
O3 C7' C8' 107.3(15) . . ?
F14' C8' F13' 101.3(19) . . ?
F14' C8' F15' 111.1(16) . . ?
F13' C8' F15' 106(3) . . ?
F14' C8' C7' 111.5(17) . . ?
F13' C8' C7' 113(2) . . ?
F15' C8' C7' 113(2) . . ?
F16' C9' F17' 103(3) . . ?
F16' C9' F18' 106(3) . . ?
F17' C9' F18' 105(3) . . ?
F16' C9' C7' 115(3) . . ?
F17' C9' C7' 117(3) . . ?
F18' C9' C7' 110(3) . . ?
C11 O4 C10 112.1(5) . . ?
C11 O4 Sm1 113.5(4) . . ?
C10 O4 Sm1 117.6(4) . . ?
C12 O5 C13 112.9(6) . . ?
C12 O5 Sm1 119.9(4) . . ?
C13 O5 Sm1 124.6(4) . . ?
O4 C11 C12 108.3(5) . . ?
O5 C12 C11 108.3(5) . . ?

_refine_diff_density_max         1.236
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.123


####################################################################### 
# 
# 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_cennocf3
_database_code_depnum_ccdc_archive 'CCDC 1437392'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H22 Ce2 F36 N4 O6'
_chemical_formula_weight         1642.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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                   9.54922(17)
_cell_length_b                   20.5060(3)
_cell_length_c                   13.29116(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.8980(14)
_cell_angle_gamma                90
_cell_volume                     2555.69(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15481
_cell_measurement_theta_min      3.0637
_cell_measurement_theta_max      32.3576

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.943
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_T_min  0.70402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19
Empirical absorption correction using spherical harmonics, implemented
in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            53354
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7440
_reflns_number_gt                6268
_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       'CrysAlis Pro, Agilent Technologies'
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies'
_computing_structure_solution    'SHELX-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELX-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELX-2013 (Sheldrick, 2013)'

_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)+(0.0240P)²+4.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7440
_refine_ls_number_parameters     402
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.055
_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
Ce1 Ce 0.02290(2) 0.06819(2) 0.11631(2) 0.01347(3) Uani 1 1 d . . . . .
N1 N -0.00236(19) 0.08562(9) 0.30954(13) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.1740(2) -0.00864(9) 0.25742(14) 0.0171(4) Uani 1 1 d . . . . .
C1 C -0.0933(2) 0.12864(11) 0.33594(17) 0.0195(5) Uani 1 1 d . . . . .
H1A H -0.1585 0.1495 0.2828 0.023 Uiso 1 1 calc R U . . .
C2 C -0.0986(3) 0.14493(12) 0.43749(17) 0.0236(5) Uani 1 1 d . . . . .
H2A H -0.1672 0.1751 0.4525 0.028 Uiso 1 1 calc R U . . .
C3 C -0.0027(3) 0.11644(11) 0.51463(17) 0.0229(5) Uani 1 1 d . . . . .
H3A H -0.0023 0.1277 0.5840 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0952(2) 0.07033(11) 0.49064(16) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.1988(3) 0.03805(12) 0.56742(17) 0.0237(5) Uani 1 1 d . . . . .
H5A H 0.2040 0.0487 0.6376 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2883(3) -0.00689(11) 0.54150(17) 0.0237(5) Uani 1 1 d . . . . .
H6A H 0.3562 -0.0271 0.5937 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2831(2) -0.02500(11) 0.43603(17) 0.0189(5) Uani 1 1 d . . . . .
C8 C 0.3726(3) -0.07294(11) 0.40629(18) 0.0237(5) Uani 1 1 d . . . . .
H8A H 0.4400 -0.0951 0.4564 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3618(3) -0.08740(12) 0.30441(19) 0.0256(5) Uani 1 1 d . . . . .
H9A H 0.4215 -0.1195 0.2829 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2606(3) -0.05373(11) 0.23222(18) 0.0217(5) Uani 1 1 d . . . . .
H10A H 0.2540 -0.0639 0.1617 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1836(2) 0.00594(10) 0.35905(15) 0.0154(4) Uani 1 1 d . . . . .
C12 C 0.0900(2) 0.05531(10) 0.38639(16) 0.0160(4) Uani 1 1 d . . . . .
O1 O 0.22072(17) 0.12793(8) 0.15993(12) 0.0209(3) Uani 1 1 d . . . . .
C13 C 0.3104(2) 0.17364(11) 0.21173(18) 0.0210(5) Uani 1 1 d . . . . .
H13A H 0.2609 0.1948 0.2631 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4457(3) 0.14111(13) 0.2695(2) 0.0313(6) Uani 1 1 d . . . . .
F1 F 0.4132(2) 0.10012(9) 0.33927(14) 0.0548(5) Uani 1 1 d . . . . .
F2 F 0.5150(2) 0.10790(11) 0.20893(17) 0.0640(6) Uani 1 1 d . . . . .
F3 F 0.53973(19) 0.18321(10) 0.32081(15) 0.0556(5) Uani 1 1 d . . . . .
C15 C 0.3440(3) 0.22611(13) 0.1390(2) 0.0318(6) Uani 1 1 d . . . . .
F4 F 0.2254(2) 0.25563(8) 0.09252(16) 0.0524(5) Uani 1 1 d . . . . .
F5 F 0.40603(19) 0.20218(9) 0.06474(13) 0.0465(5) Uani 1 1 d . . . . .
F6 F 0.4306(2) 0.27275(8) 0.18630(15) 0.0543(5) Uani 1 1 d . . . . .
O2 O -0.13444(18) 0.14720(8) 0.07555(13) 0.0240(4) Uani 1 1 d D . . . .
C16 C -0.2241(3) 0.19980(13) 0.0598(2) 0.0200(6) Uani 0.7486(13) 1 d D . P A 1
H16A H -0.2982 0.1943 0.1032 0.024 Uiso 0.7486(13) 1 calc R U P A 1
C17 C -0.13780(15) 0.26375(6) 0.09453(11) 0.0312(9) Uani 0.7486(13) 1 d D . P A
1
F7 F -0.05344(18) 0.25389(6) 0.18498(11) 0.0384(5) Uani 0.7486(13) 1 calc R . P
A 1
F8 F -0.22801(15) 0.31208(6) 0.10234(16) 0.0523(7) Uani 0.7486(13) 1 calc R . P
A 1
F9 F -0.05888(19) 0.27942(7) 0.02570(12) 0.0455(6) Uani 0.7486(13) 1 calc R . P
A 1
C18 C -0.30165(12) 0.20233(6) -0.05585(9) 0.0249(7) Uani 0.7486(13) 1 d D . P A
1
F10 F -0.20562(12) 0.19708(8) -0.11599(9) 0.0311(4) Uani 0.7486(13) 1 calc R .
P A 1
F11 F -0.37062(17) 0.25870(6) -0.07427(9) 0.0373(5) Uani 0.7486(13) 1 calc R .
P A 1
F12 F -0.39416(15) 0.15335(7) -0.07487(9) 0.0328(5) Uani 0.7486(13) 1 calc R .
P A 1
C16' C -0.1437(8) 0.2138(3) 0.0436(5) 0.0200(6) Uani 0.2514(13) 1 d D . P A 2
H16B H -0.0534 0.2248 0.0196 0.024 Uiso 0.2514(13) 1 calc R U P A 2
C17' C -0.1567(5) 0.26059(18) 0.1333(3) 0.0312(9) Uani 0.2514(13) 1 d D . P A 2
F7' F -0.0446(5) 0.2528(2) 0.2086(3) 0.0384(5) Uani 0.2514(13) 1 calc R . P A 2
F8' F -0.2755(5) 0.2472(2) 0.1677(4) 0.0523(7) Uani 0.2514(13) 1 calc R . P A 2
F9' F -0.1611(6) 0.32191(18) 0.1002(3) 0.0455(6) Uani 0.2514(13) 1 calc R . P A
2
C18' C -0.2685(4) 0.21946(17) -0.0502(3) 0.0249(7) Uani 0.2514(13) 1 d D . P A
2
F10' F -0.2352(4) 0.1872(2) -0.1292(3) 0.0311(4) Uani 0.2514(13) 1 calc R . P A
2
F11' F -0.2907(5) 0.28193(18) -0.0751(3) 0.0373(5) Uani 0.2514(13) 1 calc R . P
A 2
F12' F -0.3863(4) 0.1942(2) -0.0263(3) 0.0328(5) Uani 0.2514(13) 1 calc R . P A
2
O3 O -0.11865(16) -0.02678(7) 0.02893(11) 0.0180(3) Uani 1 1 d . . . . .
C19 C -0.2327(2) -0.05970(10) 0.05820(16) 0.0176(4) Uani 1 1 d . . . . .
H19A H -0.2962 -0.0767 -0.0049 0.021 Uiso 1 1 calc R U . . .
C20 C -0.1764(3) -0.11770(12) 0.12649(18) 0.0232(5) Uani 1 1 d . . . . .
F13 F -0.09363(16) -0.09876(8) 0.21585(11) 0.0304(4) Uani 1 1 d . . . . .
F14 F -0.09432(17) -0.15524(7) 0.07928(12) 0.0346(4) Uani 1 1 d . . . . .
F15 F -0.27963(17) -0.15512(8) 0.15016(13) 0.0381(4) Uani 1 1 d . . . . .
C21 C -0.3171(2) -0.01219(11) 0.11028(17) 0.0204(5) Uani 1 1 d . . . . .
F16 F -0.22998(14) 0.02057(7) 0.18672(10) 0.0235(3) Uani 1 1 d . . . . .
F17 F -0.41872(15) -0.04007(8) 0.15275(11) 0.0298(3) Uani 1 1 d . . . . .
F18 F -0.37854(15) 0.03303(7) 0.04473(11) 0.0264(3) 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
Ce1 O2 2.2064(15) . ?
Ce1 O1 2.2340(15) . ?
Ce1 O3 2.4394(15) 3 ?
Ce1 O3 2.5249(15) . ?
Ce1 N1 2.6488(18) . ?
Ce1 N2 2.6567(17) . ?
Ce1 F16 2.9182(14) . ?
Ce1 Ce1 4.1305(2) 3 ?
N1 C1 1.331(3) . ?
N1 C12 1.366(3) . ?
N2 C10 1.325(3) . ?
N2 C11 1.370(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.369(3) . ?
C3 C4 1.408(3) . ?
C4 C12 1.411(3) . ?
C4 C5 1.441(3) . ?
C5 C6 1.345(4) . ?
C6 C7 1.442(3) . ?
C7 C8 1.407(3) . ?
C7 C11 1.409(3) . ?
C8 C9 1.371(3) . ?
C9 C10 1.407(3) . ?
C11 C12 1.442(3) . ?
O1 C13 1.365(3) . ?
C13 C15 1.521(3) . ?
C13 C14 1.527(3) . ?
C14 F2 1.323(4) . ?
C14 F1 1.331(3) . ?
C14 F3 1.336(3) . ?
C15 F4 1.329(3) . ?
C15 F5 1.337(3) . ?
C15 F6 1.341(3) . ?
O2 C16 1.368(3) . ?
O2 C16' 1.427(6) . ?
C16 C17 1.571(3) . ?
C16 C18 1.575(3) . ?
C17 F8 1.3300 . ?
C17 F7 1.3300 . ?
C17 F9 1.3300 . ?
C18 F10 1.3300 . ?
C18 F12 1.3300 . ?
C18 F11 1.3300 . ?
C16' C17' 1.554(6) . ?
C16' C18' 1.558(6) . ?
C17' F8' 1.3300 . ?
C17' F9' 1.3300 . ?
C17' F7' 1.3300 . ?
C18' F11' 1.3300 . ?
C18' F12' 1.3300 . ?
C18' F10' 1.3300 . ?
O3 C19 1.397(3) . ?
O3 Ce1 2.4395(15) 3 ?
C19 C21 1.513(3) . ?
C19 C20 1.530(3) . ?
C20 F15 1.333(3) . ?
C20 F14 1.337(3) . ?
C20 F13 1.353(3) . ?
C21 F18 1.330(3) . ?
C21 F17 1.339(3) . ?
C21 F16 1.362(2) . ?

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 Ce1 O1 99.46(6) . . ?
O2 Ce1 O3 113.65(6) . 3 ?
O1 Ce1 O3 88.35(6) . 3 ?
O2 Ce1 O3 99.96(6) . . ?
O1 Ce1 O3 153.53(6) . . ?
O3 Ce1 O3 67.40(6) 3 . ?
O2 Ce1 N1 87.50(6) . . ?
O1 Ce1 N1 84.37(6) . . ?
O3 Ce1 N1 158.54(5) 3 . ?
O3 Ce1 N1 114.27(5) . . ?
O2 Ce1 N2 149.60(6) . . ?
O1 Ce1 N2 79.76(6) . . ?
O3 Ce1 N2 96.74(5) 3 . ?
O3 Ce1 N2 92.25(5) . . ?
N1 Ce1 N2 62.12(6) . . ?
O2 Ce1 F16 76.00(5) . . ?
O1 Ce1 F16 144.16(5) . . ?
O3 Ce1 F16 126.44(4) 3 . ?
O3 Ce1 F16 59.06(4) . . ?
N1 Ce1 F16 60.10(5) . . ?
N2 Ce1 F16 86.96(5) . . ?
O2 Ce1 Ce1 110.03(4) . 3 ?
O1 Ce1 Ce1 122.02(4) . 3 ?
O3 Ce1 Ce1 34.35(4) 3 3 ?
O3 Ce1 Ce1 33.04(3) . 3 ?
N1 Ce1 Ce1 143.22(4) . 3 ?
N2 Ce1 Ce1 95.36(4) . 3 ?
F16 Ce1 Ce1 92.09(3) . 3 ?
C1 N1 C12 117.76(18) . . ?
C1 N1 Ce1 121.92(14) . . ?
C12 N1 Ce1 119.94(14) . . ?
C10 N2 C11 118.22(18) . . ?
C10 N2 Ce1 121.13(14) . . ?
C11 N2 Ce1 119.54(13) . . ?
N1 C1 C2 123.8(2) . . ?
C3 C2 C1 118.6(2) . . ?
C2 C3 C4 119.7(2) . . ?
C3 C4 C12 117.8(2) . . ?
C3 C4 C5 123.0(2) . . ?
C12 C4 C5 119.2(2) . . ?
C6 C5 C4 121.2(2) . . ?
C5 C6 C7 121.3(2) . . ?
C8 C7 C11 118.2(2) . . ?
C8 C7 C6 122.8(2) . . ?
C11 C7 C6 119.0(2) . . ?
C9 C8 C7 119.5(2) . . ?
C8 C9 C10 118.8(2) . . ?
N2 C10 C9 123.4(2) . . ?
N2 C11 C7 121.9(2) . . ?
N2 C11 C12 118.21(18) . . ?
C7 C11 C12 119.89(19) . . ?
N1 C12 C4 122.2(2) . . ?
N1 C12 C11 118.32(18) . . ?
C4 C12 C11 119.49(19) . . ?
C13 O1 Ce1 157.89(15) . . ?
O1 C13 C15 110.67(19) . . ?
O1 C13 C14 110.14(19) . . ?
C15 C13 C14 111.6(2) . . ?
F2 C14 F1 108.0(2) . . ?
F2 C14 F3 106.2(2) . . ?
F1 C14 F3 106.0(2) . . ?
F2 C14 C13 113.1(2) . . ?
F1 C14 C13 109.9(2) . . ?
F3 C14 C13 113.4(2) . . ?
F4 C15 F5 106.4(2) . . ?
F4 C15 F6 106.8(2) . . ?
F5 C15 F6 106.7(2) . . ?
F4 C15 C13 110.7(2) . . ?
F5 C15 C13 112.7(2) . . ?
F6 C15 C13 113.1(2) . . ?
C16 O2 Ce1 173.58(16) . . ?
C16' O2 Ce1 140.9(3) . . ?
O2 C16 C17 109.5(2) . . ?
O2 C16 C18 109.9(2) . . ?
C17 C16 C18 112.52(18) . . ?
F8 C17 F7 109.5 . . ?
F8 C17 F9 109.5 . . ?
F7 C17 F9 109.5 . . ?
F8 C17 C16 109.47(11) . . ?
F7 C17 C16 109.47(11) . . ?
F9 C17 C16 109.47(12) . . ?
F10 C18 F12 109.5 . . ?
F10 C18 F11 109.5 . . ?
F12 C18 F11 109.5 . . ?
F10 C18 C16 109.47(12) . . ?
F12 C18 C16 109.47(11) . . ?
F11 C18 C16 109.47(11) . . ?
O2 C16' C17' 111.9(4) . . ?
O2 C16' C18' 107.7(4) . . ?
C17' C16' C18' 114.0(5) . . ?
F8' C17' F9' 109.5 . . ?
F8' C17' F7' 109.5 . . ?
F9' C17' F7' 109.5 . . ?
F8' C17' C16' 109.5(3) . . ?
F9' C17' C16' 109.5(3) . . ?
F7' C17' C16' 109.5(3) . . ?
F11' C18' F12' 109.5 . . ?
F11' C18' F10' 109.5 . . ?
F12' C18' F10' 109.5 . . ?
F11' C18' C16' 109.5(3) . . ?
F12' C18' C16' 109.5(3) . . ?
F10' C18' C16' 109.5(3) . . ?
C19 O3 Ce1 118.71(12) . 3 ?
C19 O3 Ce1 128.47(12) . . ?
Ce1 O3 Ce1 112.60(6) 3 . ?
O3 C19 C21 109.09(17) . . ?
O3 C19 C20 109.64(18) . . ?
C21 C19 C20 112.75(18) . . ?
F15 C20 F14 107.8(2) . . ?
F15 C20 F13 107.06(19) . . ?
F14 C20 F13 106.25(19) . . ?
F15 C20 C19 113.29(19) . . ?
F14 C20 C19 109.89(19) . . ?
F13 C20 C19 112.25(19) . . ?
F18 C21 F17 107.99(18) . . ?
F18 C21 F16 106.03(18) . . ?
F17 C21 F16 106.57(18) . . ?
F18 C21 C19 110.88(18) . . ?
F17 C21 C19 114.15(19) . . ?
F16 C21 C19 110.81(18) . . ?
C21 F16 Ce1 110.59(12) . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ceoccf3
_database_code_depnum_ccdc_archive 'CCDC 1437393'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H25 Ce F24 N4 O4'
_chemical_formula_weight         1257.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.3363(9)
_cell_length_b                   13.8976(6)
_cell_length_c                   32.5868(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.0310(10)
_cell_angle_gamma                90
_cell_volume                     9174.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.92

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             4936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_T_max  0.7282
_exptl_absorpt_process_details   'SADABS 2014/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34787
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.777
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8061
_reflns_number_gt                7262
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0497P)²+178.3752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8061
_refine_ls_number_parameters     730
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.102
_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
Ce1 Ce 0.55223(2) 0.22631(3) 0.39304(2) 0.02976(13) Uani 1 1 d . . . . .
O1 O 0.5000(2) 0.0779(3) 0.40080(15) 0.0345(10) Uani 1 1 d . . . . .
O2 O 0.5936(2) 0.1048(3) 0.35429(14) 0.0326(10) Uani 1 1 d . . . . .
O3 O 0.4537(2) 0.2660(3) 0.41527(17) 0.0446(12) Uani 1 1 d . . . . .
O4 O 0.3803(3) 0.1104(4) 0.42577(18) 0.0476(13) Uani 1 1 d D . . . .
H1 H 0.383(5) 0.089(6) 0.4031(13) 0.057 Uiso 1 1 d D U . . .
N1 N 0.6024(3) 0.2687(4) 0.46878(17) 0.0342(12) Uani 1 1 d . . . . .
N2 N 0.6777(3) 0.2787(4) 0.40388(17) 0.0331(12) Uani 1 1 d . . . . .
N3 N 0.5589(3) 0.4232(4) 0.3902(2) 0.0458(16) Uani 1 1 d . . . . .
N4 N 0.5680(3) 0.3123(4) 0.3210(2) 0.0428(15) Uani 1 1 d . . . . .
F1 F 0.6229(2) 0.0676(3) 0.43795(14) 0.0512(11) Uani 1 1 d . . . . .
F2 F 0.5505(3) -0.0016(4) 0.47095(15) 0.0659(14) Uani 1 1 d . . . . .
F3 F 0.6195(3) -0.0884(4) 0.44144(18) 0.0780(17) Uani 1 1 d . . . . .
F4 F 0.4596(3) -0.0953(3) 0.43321(18) 0.0692(15) Uani 1 1 d . . . . .
F5 F 0.4378(3) -0.0832(4) 0.36834(18) 0.0741(17) Uani 1 1 d . . . . .
F6 F 0.5167(3) -0.1750(4) 0.3925(2) 0.0777(16) Uani 1 1 d . U . . .
F7 F 0.6878(2) -0.0194(4) 0.38361(17) 0.0651(14) Uani 1 1 d . . . . .
F8 F 0.6672(2) -0.0446(4) 0.31985(17) 0.0680(14) Uani 1 1 d . . . . .
F9 F 0.6312(3) -0.1456(3) 0.3622(2) 0.0771(17) Uani 1 1 d . . . . .
F10 F 0.4755(2) 0.0354(4) 0.31437(15) 0.0704(15) Uani 1 1 d . . . . .
F11 F 0.5625(3) 0.0171(4) 0.28275(15) 0.0677(14) Uani 1 1 d . . . . .
F12 F 0.5199(3) -0.1058(4) 0.30999(18) 0.0834(19) Uani 1 1 d . . . . .
F13 F 0.3970(8) 0.3696(17) 0.3558(4) 0.097(4) Uani 0.489(19) 1 d D U P A 1
F14 F 0.3999(8) 0.4524(9) 0.4125(5) 0.075(2) Uani 0.489(19) 1 d D U P A 1
F15 F 0.3041(4) 0.3870(9) 0.3802(5) 0.065(3) Uani 0.489(19) 1 d D U P A 1
F13' F 0.3086(5) 0.4062(10) 0.4009(6) 0.097(4) Uani 0.511(19) 1 d D U P A 2
F14' F 0.4048(6) 0.4563(9) 0.4021(5) 0.075(2) Uani 0.511(19) 1 d D U P A 2
F15' F 0.3850(6) 0.3607(10) 0.3520(3) 0.065(3) Uani 0.511(19) 1 d D . P A 2
F16 F 0.4356(5) 0.3763(8) 0.4789(4) 0.072(3) Uani 0.67(2) 1 d D U P B 1
F17 F 0.3322(5) 0.3573(8) 0.4782(5) 0.085(3) Uani 0.67(2) 1 d D U P B 1
F18 F 0.3965(9) 0.2377(11) 0.4901(7) 0.087(2) Uani 0.67(2) 1 d D . P B 1
F16' F 0.4157(10) 0.3982(11) 0.4673(8) 0.072(3) Uani 0.33(2) 1 d D . P B 2
F17' F 0.3189(6) 0.3393(16) 0.4609(9) 0.085(3) Uani 0.33(2) 1 d D . P B 2
F18' F 0.398(2) 0.243(3) 0.4917(14) 0.087(2) Uani 0.33(2) 1 d D . P B 2
F19 F 0.2965(4) 0.2277(6) 0.3402(3) 0.119(2) Uani 1 1 d . U . . .
F20 F 0.3231(4) 0.0794(6) 0.3511(2) 0.106(2) Uani 1 1 d . U . . .
F21 F 0.3974(3) 0.1843(5) 0.34332(16) 0.0786(16) Uani 1 1 d . . . . .
F22 F 0.2414(4) 0.2651(6) 0.4200(4) 0.070(2) Uani 0.680(14) 1 d D U P C 1
F23 F 0.2800(4) 0.1653(7) 0.4647(2) 0.077(2) Uani 0.680(14) 1 d D U P C 1
F24 F 0.2470(5) 0.1087(7) 0.4056(4) 0.091(3) Uani 0.680(14) 1 d D U P C 1
F22' F 0.2372(8) 0.2394(13) 0.3978(7) 0.070(2) Uani 0.320(14) 1 d D . P C 2
F23' F 0.2465(9) 0.0999(8) 0.4220(6) 0.077(2) Uani 0.320(14) 1 d D . P C 2
F24' F 0.2942(12) 0.1958(17) 0.4655(4) 0.091(3) Uani 0.320(14) 1 d D . P C 2
C1 C 0.5366(3) -0.0040(5) 0.39607(18) 0.0406(17) Uani 1 1 d D . . . .
C2 C 0.5764(3) 0.0101(4) 0.35724(17) 0.0352(15) Uani 1 1 d D . . . .
C3 C 0.5821(4) -0.0094(6) 0.4366(2) 0.051(2) Uani 1 1 d D . . . .
C4 C 0.4884(4) -0.0899(5) 0.3978(3) 0.056(2) Uani 1 1 d D U . . .
C5 C 0.6400(3) -0.0506(6) 0.3559(3) 0.053(2) Uani 1 1 d D . . . .
C6 C 0.5341(4) -0.0126(7) 0.3165(2) 0.058(2) Uani 1 1 d D . . . .
C7 C 0.3874(4) 0.2855(5) 0.4182(2) 0.060(2) Uani 1 1 d D . . . .
C8 C 0.3475(3) 0.1914(5) 0.4085(3) 0.068(3) Uani 1 1 d D . . . .
C9 C 0.3700(3) 0.3766(5) 0.3919(2) 0.080(3) Uani 1 1 d D U . . .
C10 C 0.3849(4) 0.3143(5) 0.4642(2) 0.087(3) Uani 1 1 d D U . . .
C11 C 0.3411(5) 0.1713(9) 0.3617(3) 0.098(4) Uani 1 1 d D . . . .
C12 C 0.2778(3) 0.1843(6) 0.4240(3) 0.090(4) Uani 1 1 d D . . . .
C13 C 0.6603(3) 0.3186(4) 0.4739(2) 0.0308(14) Uani 1 1 d . . . . .
C14 C 0.6992(3) 0.3258(4) 0.43912(19) 0.0282(13) Uani 1 1 d . . . . .
C15 C 0.7157(4) 0.2827(6) 0.3727(2) 0.0435(17) Uani 1 1 d . . . . .
H15A H 0.7021 0.2483 0.3483 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7740(4) 0.3342(6) 0.3740(2) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.7993 0.3347 0.3509 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7948(4) 0.3840(6) 0.4085(3) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.8339 0.4217 0.4093 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7578(3) 0.3796(5) 0.4432(2) 0.0370(15) Uani 1 1 d . . . . .
C19 C 0.7776(4) 0.4275(6) 0.4811(2) 0.0462(19) Uani 1 1 d . . . . .
H19A H 0.8166 0.4655 0.4834 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7416(4) 0.4191(6) 0.5132(3) 0.0490(19) Uani 1 1 d . . . . .
H20A H 0.7556 0.4511 0.5382 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6826(3) 0.3636(5) 0.5110(2) 0.0356(15) Uani 1 1 d . . . . .
C22 C 0.6441(4) 0.3515(5) 0.5448(2) 0.0430(17) Uani 1 1 d . . . . .
H22A H 0.6576 0.3801 0.5707 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5880(4) 0.2988(5) 0.5399(2) 0.0439(18) Uani 1 1 d . . . . .
H23A H 0.5624 0.2890 0.5626 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5675(4) 0.2588(5) 0.5015(2) 0.0431(18) Uani 1 1 d . . . . .
H24A H 0.5274 0.2233 0.4985 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5718(4) 0.4672(5) 0.3543(3) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.5753(4) 0.4092(6) 0.3184(3) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.5728(4) 0.2599(6) 0.2874(2) 0.053(2) Uani 1 1 d . . . . .
H27A H 0.5678 0.1921 0.2891 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5848(5) 0.3003(8) 0.2493(3) 0.072(3) Uani 1 1 d . . . . .
H28A H 0.5880 0.2603 0.2259 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5918(6) 0.3963(9) 0.2463(3) 0.080(3) Uani 1 1 d . . . . .
H29A H 0.5991 0.4247 0.2205 0.097 Uiso 1 1 calc R U . . .
C30 C 0.5883(5) 0.4545(7) 0.2813(3) 0.067(3) Uani 1 1 d . . . . .
C31 C 0.5972(6) 0.5576(8) 0.2809(4) 0.087(3) Uani 1 1 d . U . . .
H31A H 0.6043 0.5887 0.2557 0.105 Uiso 1 1 calc R U . . .
C32 C 0.5956(6) 0.6099(8) 0.3149(4) 0.090(4) Uani 1 1 d . . . . .
H32A H 0.6031 0.6773 0.3136 0.108 Uiso 1 1 calc R U . . .
C33 C 0.5830(4) 0.5681(6) 0.3530(3) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.5806(5) 0.6201(6) 0.3894(4) 0.069(3) Uani 1 1 d . . . . .
H34A H 0.5895 0.6872 0.3898 0.082 Uiso 1 1 calc R U . . .
C35 C 0.5659(4) 0.5755(6) 0.4237(3) 0.063(3) Uani 1 1 d . . . . .
H35A H 0.5629 0.6111 0.4484 0.075 Uiso 1 1 calc R U . . .
C36 C 0.5547(4) 0.4757(5) 0.4232(3) 0.051(2) Uani 1 1 d . . . . .
H36A H 0.5438 0.4452 0.4478 0.061 Uiso 1 1 calc R U . . .
C1S C 0.2839(8) 0.6641(13) 0.2806(6) 0.070(3) Uani 0.525(15) 1 d D U P D 1
C2S C 0.3135(9) 0.7438(14) 0.2661(7) 0.071(3) Uani 0.525(15) 1 d D U P D 1
H2SA H 0.2909 0.7828 0.2455 0.085 Uiso 0.525(15) 1 calc R U P D 1
C3S C 0.3745(9) 0.7662(14) 0.2813(6) 0.060(3) Uani 0.525(15) 1 d D U P D 1
H3SA H 0.3964 0.8197 0.2706 0.072 Uiso 0.525(15) 1 calc R U P D 1
C4S C 0.4051(9) 0.7133(13) 0.3120(6) 0.054(3) Uani 0.525(15) 1 d D U P D 1
H4SA H 0.4482 0.7318 0.3228 0.064 Uiso 0.525(15) 1 calc R U P D 1
C5S C 0.3769(8) 0.6337(13) 0.3283(6) 0.054(3) Uani 0.525(15) 1 d D U P D 1
H5SA H 0.3998 0.5977 0.3499 0.064 Uiso 0.525(15) 1 calc R U P D 1
C6S C 0.3137(9) 0.6074(14) 0.3123(6) 0.063(3) Uani 0.525(15) 1 d D U P D 1
H6SA H 0.2918 0.5532 0.3225 0.075 Uiso 0.525(15) 1 calc R U P D 1
C7S C 0.2196(9) 0.6261(17) 0.2609(7) 0.099(4) Uani 0.525(15) 1 d D U P D 1
H7SA H 0.1963 0.6774 0.2450 0.148 Uiso 0.525(15) 1 calc R U P D 1
H7SB H 0.1924 0.6034 0.2824 0.148 Uiso 0.525(15) 1 calc R U P D 1
H7SC H 0.2282 0.5726 0.2426 0.148 Uiso 0.525(15) 1 calc R U P D 1
C1Q C 0.3160(7) 0.7326(12) 0.2775(5) 0.070(3) Uani 0.475(15) 1 d DG . P D 2
C2Q C 0.3808(8) 0.7589(12) 0.2895(6) 0.071(3) Uani 0.475(15) 1 d DG . P D 2
H2QA H 0.3994 0.8139 0.2776 0.085 Uiso 0.475(15) 1 calc R U P D 2
C3Q C 0.4183(6) 0.7048(13) 0.3187(6) 0.060(3) Uani 0.475(15) 1 d DG . P D 2
H3QA H 0.4626 0.7227 0.3269 0.072 Uiso 0.475(15) 1 calc R U P D 2
C4Q C 0.3910(7) 0.6243(11) 0.3361(5) 0.054(3) Uani 0.475(15) 1 d DG . P D 2
H4QA H 0.4166 0.5873 0.3561 0.064 Uiso 0.475(15) 1 calc R U P D 2
C5Q C 0.3262(7) 0.5980(10) 0.3241(5) 0.054(3) Uani 0.475(15) 1 d DG . P D 2
H5QA H 0.3076 0.5430 0.3359 0.064 Uiso 0.475(15) 1 calc R U P D 2
C6Q C 0.2887(6) 0.6522(11) 0.2948(5) 0.063(3) Uani 0.475(15) 1 d DG . P D 2
H6QA H 0.2444 0.6342 0.2866 0.075 Uiso 0.475(15) 1 calc R U P D 2
C7Q C 0.2736(12) 0.7909(18) 0.2467(8) 0.099(4) Uani 0.475(15) 1 d D . P D 2
H7QA H 0.3016 0.8254 0.2287 0.148 Uiso 0.475(15) 1 calc R U P D 2
H7QB H 0.2477 0.8373 0.2613 0.148 Uiso 0.475(15) 1 calc R U P D 2
H7QC H 0.2436 0.7480 0.2301 0.148 Uiso 0.475(15) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O3 2.258(5) . ?
Ce1 O2 2.311(4) . ?
Ce1 O1 2.344(4) . ?
Ce1 N2 2.648(5) . ?
Ce1 N1 2.653(6) . ?
Ce1 N4 2.679(6) . ?
Ce1 N3 2.741(6) . ?
Ce1 F1 2.950(4) . ?
O1 C1 1.377(8) . ?
O2 C2 1.368(7) . ?
O3 C7 1.387(9) . ?
O4 C8 1.402(10) . ?
O4 H1 0.80(2) . ?
N1 C24 1.338(9) . ?
N1 C13 1.364(8) . ?
N2 C15 1.329(9) . ?
N2 C14 1.360(8) . ?
N3 C36 1.310(10) . ?
N3 C25 1.364(10) . ?
N4 C27 1.326(11) . ?
N4 C26 1.358(10) . ?
F1 C3 1.353(9) . ?
F2 C3 1.341(9) . ?
F3 C3 1.337(9) . ?
F4 C4 1.340(10) . ?
F5 C4 1.349(11) . ?
F6 C4 1.333(9) . ?
F7 C5 1.341(10) . ?
F8 C5 1.343(9) . ?
F9 C5 1.350(9) . ?
F10 C6 1.361(10) . ?
F11 C6 1.351(9) . ?
F12 C6 1.340(10) . ?
F13 C9 1.345(9) . ?
F14 C9 1.364(9) . ?
F15 C9 1.369(8) . ?
F13' C9 1.371(9) . ?
F14' C9 1.342(9) . ?
F15' C9 1.377(9) . ?
F16 C10 1.395(9) . ?
F17 C10 1.343(8) . ?
F18 C10 1.367(9) . ?
F16' C10 1.322(9) . ?
F17' C10 1.382(9) . ?
F18' C10 1.352(10) . ?
F19 C11 1.348(12) . ?
F20 C11 1.365(13) . ?
F21 C11 1.350(12) . ?
F22 C12 1.345(8) . ?
F23 C12 1.350(8) . ?
F24 C12 1.338(9) . ?
F22' C12 1.370(9) . ?
F23' C12 1.333(9) . ?
F24' C12 1.372(10) . ?
C1 C3 1.547(5) . ?
C1 C4 1.548(5) . ?
C1 C2 1.572(5) . ?
C2 C5 1.548(5) . ?
C2 C6 1.549(5) . ?
C7 C9 1.553(5) . ?
C7 C8 1.557(5) . ?
C7 C10 1.555(5) . ?
C8 C11 1.544(5) . ?
C8 C12 1.551(5) . ?
C13 C21 1.401(9) . ?
C13 C14 1.439(9) . ?
C14 C18 1.404(9) . ?
C15 C16 1.382(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.353(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.414(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.430(10) . ?
C19 C20 1.333(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.423(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.417(10) . ?
C22 C23 1.354(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.400(11) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C33 1.421(10) . ?
C25 C26 1.431(12) . ?
C26 C30 1.406(11) . ?
C27 C28 1.403(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.347(15) . ?
C28 H28A 0.9500 . ?
C29 C30 1.406(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.445(15) . ?
C31 C32 1.328(17) . ?
C31 H31A 0.9500 . ?
C32 C33 1.416(14) . ?
C32 H32A 0.9500 . ?
C33 C34 1.393(14) . ?
C34 C35 1.336(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.405(11) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C1S C2S 1.365(15) . ?
C1S C6S 1.395(16) . ?
C1S C7S 1.500(10) . ?
C2S C3S 1.331(15) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.348(15) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.376(15) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.393(15) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.501(17) . ?
C2Q C3Q 1.3900 . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.3900 . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 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
O3 Ce1 O2 136.86(17) . . ?
O3 Ce1 O1 75.95(16) . . ?
O2 Ce1 O1 66.80(15) . . ?
O3 Ce1 N2 139.64(18) . . ?
O2 Ce1 N2 83.17(16) . . ?
O1 Ce1 N2 131.94(16) . . ?
O3 Ce1 N1 85.82(19) . . ?
O2 Ce1 N1 122.82(17) . . ?
O1 Ce1 N1 103.67(16) . . ?
N2 Ce1 N1 61.77(16) . . ?
O3 Ce1 N4 110.47(18) . . ?
O2 Ce1 N4 76.69(17) . . ?
O1 Ce1 N4 125.26(19) . . ?
N2 Ce1 N4 78.83(18) . . ?
N1 Ce1 N4 130.58(18) . . ?
O3 Ce1 N3 79.32(18) . . ?
O2 Ce1 N3 133.57(17) . . ?
O1 Ce1 N3 154.97(17) . . ?
N2 Ce1 N3 71.35(18) . . ?
N1 Ce1 N3 78.10(19) . . ?
N4 Ce1 N3 61.0(2) . . ?
O3 Ce1 F1 115.54(16) . . ?
O2 Ce1 F1 62.61(15) . . ?
O1 Ce1 F1 59.63(14) . . ?
N2 Ce1 F1 73.58(15) . . ?
N1 Ce1 F1 64.77(15) . . ?
N4 Ce1 F1 132.67(16) . . ?
N3 Ce1 F1 137.70(17) . . ?
C1 O1 Ce1 117.4(3) . . ?
C2 O2 Ce1 123.9(3) . . ?
C7 O3 Ce1 164.9(5) . . ?
C8 O4 H1 89(7) . . ?
C24 N1 C13 118.0(6) . . ?
C24 N1 Ce1 122.0(5) . . ?
C13 N1 Ce1 118.9(4) . . ?
C15 N2 C14 117.4(6) . . ?
C15 N2 Ce1 121.9(5) . . ?
C14 N2 Ce1 118.6(4) . . ?
C36 N3 C25 119.0(7) . . ?
C36 N3 Ce1 121.4(5) . . ?
C25 N3 Ce1 119.4(5) . . ?
C27 N4 C26 118.4(7) . . ?
C27 N4 Ce1 120.2(5) . . ?
C26 N4 Ce1 121.3(5) . . ?
C3 F1 Ce1 107.7(4) . . ?
O1 C1 C3 103.4(5) . . ?
O1 C1 C4 106.4(5) . . ?
C3 C1 C4 105.3(6) . . ?
O1 C1 C2 108.0(5) . . ?
C3 C1 C2 112.5(5) . . ?
C4 C1 C2 119.9(6) . . ?
O2 C2 C5 107.6(5) . . ?
O2 C2 C6 105.2(5) . . ?
C5 C2 C6 105.5(6) . . ?
O2 C2 C1 109.2(4) . . ?
C5 C2 C1 116.4(5) . . ?
C6 C2 C1 112.2(5) . . ?
F2 C3 F3 106.1(6) . . ?
F2 C3 F1 104.3(6) . . ?
F3 C3 F1 107.7(6) . . ?
F2 C3 C1 114.5(6) . . ?
F3 C3 C1 115.5(7) . . ?
F1 C3 C1 108.0(5) . . ?
F6 C4 F4 106.8(7) . . ?
F6 C4 F5 106.2(7) . . ?
F4 C4 F5 104.6(6) . . ?
F6 C4 C1 113.4(6) . . ?
F4 C4 C1 113.7(6) . . ?
F5 C4 C1 111.5(7) . . ?
F7 C5 F8 103.8(6) . . ?
F7 C5 F9 108.1(7) . . ?
F8 C5 F9 105.4(6) . . ?
F7 C5 C2 111.2(6) . . ?
F8 C5 C2 113.6(6) . . ?
F9 C5 C2 114.0(6) . . ?
F12 C6 F11 105.5(6) . . ?
F12 C6 F10 106.9(6) . . ?
F11 C6 F10 104.1(7) . . ?
F12 C6 C2 115.3(7) . . ?
F11 C6 C2 113.0(6) . . ?
F10 C6 C2 111.2(6) . . ?
O3 C7 C9 107.3(5) . . ?
O3 C7 C8 108.3(5) . . ?
C9 C7 C8 118.9(7) . . ?
O3 C7 C10 103.3(6) . . ?
C9 C7 C10 107.3(5) . . ?
C8 C7 C10 110.7(6) . . ?
O4 C8 C7 111.8(6) . . ?
O4 C8 C11 104.4(7) . . ?
C7 C8 C11 110.5(7) . . ?
O4 C8 C12 103.6(6) . . ?
C7 C8 C12 117.5(7) . . ?
C11 C8 C12 108.2(7) . . ?
F13' C9 F14' 99.8(7) . . ?
F13 C9 F15 103.3(8) . . ?
F13 C9 F14 106.7(12) . . ?
F15 C9 F14 116.0(11) . . ?
F13' C9 F15' 122.1(11) . . ?
F14' C9 F15' 102.1(7) . . ?
F13 C9 C7 109.4(11) . . ?
F13' C9 C7 107.2(9) . . ?
F14' C9 C7 116.5(9) . . ?
F15 C9 C7 114.3(7) . . ?
F14 C9 C7 106.7(9) . . ?
F15' C9 C7 109.4(8) . . ?
F17 C10 F16 101.2(7) . . ?
F16' C10 F18' 122(3) . . ?
F17 C10 F18 103.5(9) . . ?
F16 C10 F18 100.7(9) . . ?
F16' C10 C7 104.3(12) . . ?
F17 C10 C7 122.5(9) . . ?
F16 C10 C7 113.9(7) . . ?
F18' C10 C7 115(2) . . ?
F18 C10 C7 112.1(13) . . ?
F16' C10 F17' 103.5(9) . . ?
F18' C10 F17' 112(2) . . ?
C7 C10 F17' 96.0(12) . . ?
F21 C11 F19 104.6(8) . . ?
F21 C11 F20 103.5(9) . . ?
F19 C11 F20 105.1(8) . . ?
F21 C11 C8 114.3(7) . . ?
F19 C11 C8 113.7(9) . . ?
F20 C11 C8 114.4(8) . . ?
F24 C12 F22 112.4(8) . . ?
F24 C12 F23 105.1(8) . . ?
F22 C12 F23 103.3(7) . . ?
F23' C12 F24' 103.0(8) . . ?
F23' C12 F22' 101.7(8) . . ?
F24' C12 F22' 129.1(15) . . ?
F23' C12 C8 119.0(10) . . ?
F24 C12 C8 107.9(8) . . ?
F22 C12 C8 115.2(7) . . ?
F23 C12 C8 112.4(7) . . ?
F24' C12 C8 99.4(12) . . ?
F22' C12 C8 106.2(10) . . ?
N1 C13 C21 122.8(6) . . ?
N1 C13 C14 117.9(6) . . ?
C21 C13 C14 119.3(6) . . ?
N2 C14 C18 122.9(6) . . ?
N2 C14 C13 118.2(6) . . ?
C18 C14 C13 118.9(6) . . ?
N2 C15 C16 123.5(7) . . ?
N2 C15 H15A 118.2 . . ?
C16 C15 H15A 118.2 . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 119.4(7) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C14 C18 C17 117.0(6) . . ?
C14 C18 C19 120.2(6) . . ?
C17 C18 C19 122.8(7) . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 121.8(7) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C13 C21 C22 117.4(6) . . ?
C13 C21 C20 119.5(6) . . ?
C22 C21 C20 123.1(7) . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
N1 C24 C23 122.3(7) . . ?
N1 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
N3 C25 C33 120.8(8) . . ?
N3 C25 C26 118.4(6) . . ?
C33 C25 C26 120.8(7) . . ?
N4 C26 C30 121.9(9) . . ?
N4 C26 C25 119.6(7) . . ?
C30 C26 C25 118.5(8) . . ?
N4 C27 C28 122.9(9) . . ?
N4 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C29 C28 C27 119.3(10) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 119.8(9) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C26 C30 C29 117.8(9) . . ?
C26 C30 C31 119.1(10) . . ?
C29 C30 C31 123.1(9) . . ?
C32 C31 C30 121.5(10) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C31 C32 C33 121.8(10) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C34 C33 C32 123.8(9) . . ?
C34 C33 C25 118.0(8) . . ?
C32 C33 C25 118.2(10) . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 119.8(9) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
N3 C36 C35 122.5(8) . . ?
N3 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C2S C1S C6S 122.6(13) . . ?
C2S C1S C7S 122.1(16) . . ?
C6S C1S C7S 115.0(15) . . ?
C3S C2S C1S 119.0(15) . . ?
C3S C2S H2SA 120.5 . . ?
C1S C2S H2SA 120.5 . . ?
C2S C3S C4S 120.2(15) . . ?
C2S C3S H3SA 119.9 . . ?
C4S C3S H3SA 119.9 . . ?
C3S C4S C5S 123.0(14) . . ?
C3S C4S H4SA 118.5 . . ?
C5S C4S H4SA 118.5 . . ?
C4S C5S C6S 117.9(14) . . ?
C4S C5S H5SA 121.0 . . ?
C6S C5S H5SA 121.0 . . ?
C5S C6S C1S 117.2(14) . . ?
C5S C6S H6SA 121.4 . . ?
C1S C6S H6SA 121.4 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 121.4(13) . . ?
C6Q C1Q C7Q 118.6(13) . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q H2QA 120.0 . . ?
C3Q C2Q H2QA 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3QA 120.0 . . ?
C2Q C3Q H3QA 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C3Q C4Q H4QA 120.0 . . ?
C5Q C4Q H4QA 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C6Q C5Q H5QA 120.0 . . ?
C4Q C5Q H5QA 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6QA 120.0 . . ?
C1Q C6Q H6QA 120.0 . . ?
C1Q C7Q H7QA 109.5 . . ?
C1Q C7Q H7QB 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
C1Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.123


####################################################################### 
# 
# 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_smoccfm
_database_code_depnum_ccdc_archive 'CCDC 1437394'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H64 F84 O20 Sm6'
_chemical_formula_weight         3675.27

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'
O O 0.0106 0.0060 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   10.7448(4)
_cell_length_b                   13.4413(5)
_cell_length_c                   19.2506(8)
_cell_angle_alpha                90.2290(10)
_cell_angle_beta                 102.8870(10)
_cell_angle_gamma                94.7970(10)
_cell_volume                     2699.99(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5365
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.13

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.414
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_special_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23376
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             20001
_reflns_number_gt                15826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.992

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.379(19)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         20001
_refine_ls_number_parameters     1588
_refine_ls_number_restraints     3777
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.704
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1A Sm 0.21501(8) -0.74492(7) 0.35642(5) 0.0330(2) Uani 1 1 d . . . . .
Sm2A Sm 0.35592(8) -0.66227(6) 0.20388(5) 0.0310(2) Uani 1 1 d . . . . .
Sm3A Sm 0.27387(8) -0.93630(6) 0.22394(5) 0.0313(2) Uani 1 1 d . . . . .
Sm2B Sm -0.26513(9) -0.06306(7) -0.23439(5) 0.0369(2) Uani 1 1 d . . . . .
Sm1B Sm -0.21750(8) -0.26637(7) -0.35557(5) 0.0321(2) Uani 1 1 d . . . . .
Sm3B Sm -0.35857(8) -0.33008(7) -0.19560(5) 0.0335(2) Uani 1 1 d . . . . .
O7A O 0.2336(11) -0.5879(9) 0.1196(6) 0.046(3) Uani 1 1 d D U . . .
C19A C 0.2195(14) -0.5192(7) 0.0648(6) 0.084(5) Uani 1 1 d D U . . .
H19C H 0.3050 -0.5014 0.0535 0.101 Uiso 1 1 calc R U . . .
C20A C 0.1283(7) -0.5692(6) -0.0013(5) 0.090(5) Uani 1 1 d D U . . .
F37A F 0.1063(17) -0.5023(8) -0.0518(6) 0.111(4) Uani 1 1 d D U . . .
F38A F 0.0174(4) -0.6061(8) 0.0107(4) 0.118(4) Uani 1 1 d D U . . .
F39A F 0.1834(5) -0.6429(6) -0.0247(4) 0.108(4) Uani 1 1 d D U . . .
C21A C 0.1719(8) -0.4249(6) 0.0921(4) 0.100(5) Uani 1 1 d D U . . .
F40A F 0.0556(8) -0.4459(12) 0.1034(7) 0.102(4) Uani 1 1 d D U . . .
F41A F 0.2499(13) -0.3898(11) 0.1518(5) 0.113(4) Uani 1 1 d D U . . .
F42A F 0.1602(19) -0.3568(8) 0.0425(6) 0.124(5) Uani 1 1 d D U . . .
O1A O 0.1606(9) -0.7670(8) 0.2208(5) 0.030(2) Uani 1 1 d D U . . .
C1A C 0.0462(11) -0.7419(10) 0.1753(6) 0.032(3) Uani 1 1 d D U . . .
H1 H 0.0612 -0.6744 0.1555 0.038 Uiso 1 1 calc R U . . .
C2A C 0.0067(6) -0.8194(4) 0.1138(4) 0.049(4) Uani 1 1 d D U . . .
F1A F 0.0172(8) -0.9106(4) 0.1387(3) 0.071(3) Uani 1 1 d D U . . .
F2A F 0.0828(7) -0.8063(5) 0.0683(3) 0.072(3) Uani 1 1 d D U . . .
F3A F -0.1127(7) -0.8121(8) 0.0779(5) 0.055(3) Uani 1 1 d D U . . .
C3A C -0.0587(11) -0.7393(10) 0.2171(7) 0.040(3) Uani 1 1 d D U . . .
F4A F -0.0155(10) -0.6936(9) 0.2800(5) 0.059(3) Uani 1 1 d D U . . .
F5A F -0.1567(9) -0.6907(8) 0.1814(5) 0.048(2) Uani 1 1 d D U . . .
F6A F -0.1067(12) -0.8284(8) 0.2300(7) 0.070(3) Uani 1 1 d D U . . .
O2A O 0.4047(10) -0.7847(9) 0.2999(5) 0.033(3) Uani 1 1 d D U . . .
C4A C 0.5304(12) -0.7562(13) 0.3379(6) 0.051(4) Uani 1 1 d D U . . .
H4A H 0.5467 -0.6824 0.3337 0.062 Uiso 1 1 calc R U . . .
C5A C 0.6241(12) -0.8060(11) 0.3045(7) 0.053(4) Uani 1 1 d D U . . .
F7A F 0.7434(11) -0.8003(11) 0.3442(7) 0.072(3) Uani 1 1 d D U . . .
F8A F 0.5895(12) -0.8997(8) 0.2846(7) 0.070(3) Uani 1 1 d D U . . .
F9A F 0.6287(11) -0.7591(9) 0.2432(6) 0.067(3) Uani 1 1 d D U . . .
C6A C 0.5454(13) -0.7790(11) 0.4163(7) 0.052(4) Uani 1 1 d D U . . .
F10A F 0.4532(10) -0.7447(9) 0.4424(5) 0.056(3) Uani 1 1 d D U . . .
F11A F 0.6552(10) -0.7511(9) 0.4591(6) 0.062(3) Uani 1 1 d D U . . .
F12A F 0.5336(14) -0.8792(8) 0.4220(7) 0.079(3) Uani 1 1 d D U . . .
O3A O 0.3044(11) -0.5930(7) 0.3051(6) 0.033(3) Uani 1 1 d D U . . .
C7A C 0.3183(12) -0.4919(10) 0.3251(7) 0.042(3) Uani 1 1 d D U . . .
H7A H 0.3623 -0.4530 0.2919 0.051 Uiso 1 1 calc R U . . .
C8A C 0.1859(13) -0.4559(10) 0.3197(7) 0.051(4) Uani 1 1 d D U . . .
F13A F 0.1106(12) -0.4739(10) 0.2543(6) 0.073(3) Uani 1 1 d D U . . .
F14A F 0.1900(15) -0.3589(9) 0.3324(8) 0.087(4) Uani 1 1 d D U . . .
F15A F 0.1237(11) -0.5034(9) 0.3637(6) 0.067(3) Uani 1 1 d D U . . .
C9A C 0.4027(14) -0.4822(11) 0.4006(7) 0.063(4) Uani 1 1 d D U . . .
F16A F 0.4075(15) -0.3898(9) 0.4288(7) 0.089(4) Uani 1 1 d D U . . .
F17A F 0.3575(13) -0.5435(10) 0.4451(6) 0.072(3) Uani 1 1 d D U . . .
F18A F 0.5194(11) -0.5087(10) 0.4006(7) 0.077(3) Uani 1 1 d D U . . .
O4A O 0.2087(12) -0.9346(9) 0.3359(6) 0.049(3) Uani 1 1 d D U . . .
C10A C 0.1553(12) -0.9980(11) 0.3800(7) 0.048(3) Uani 1 1 d D U . . .
H10A H 0.1643 -1.0682 0.3659 0.058 Uiso 1 1 calc R U . . .
C11A C 0.2327(13) -0.9790(11) 0.4570(7) 0.058(4) Uani 1 1 d D U . . .
F19A F 0.2355(12) -0.8845(8) 0.4793(6) 0.063(3) Uani 1 1 d D U . . .
F20A F 0.3534(11) -0.9995(10) 0.4636(7) 0.076(3) Uani 1 1 d D U . . .
F21A F 0.1805(12) -1.0373(9) 0.5014(6) 0.073(3) Uani 1 1 d D U . . .
C12A C 0.0143(13) -0.9853(11) 0.3708(8) 0.067(4) Uani 1 1 d D U . . .
F22A F -0.0053(13) -0.8904(9) 0.3825(8) 0.078(3) Uani 1 1 d D U . . .
F23A F -0.0434(13) -1.0404(11) 0.4142(7) 0.088(4) Uani 1 1 d D U . . .
F24A F -0.0416(14) -1.0132(11) 0.3030(6) 0.085(4) Uani 1 1 d D U . . .
O5A O 0.3666(11) -0.8153(8) 0.1454(5) 0.033(3) Uani 1 1 d D U . . .
C13A C 0.3692(13) -0.8295(8) 0.0745(6) 0.037(3) Uani 1 1 d D U . . .
H13A H 0.2865 -0.8097 0.0448 0.045 Uiso 1 1 calc R U . . .
C14A C 0.4774(13) -0.7633(10) 0.0549(7) 0.051(4) Uani 1 1 d D U . . .
F25A F 0.4692(12) -0.7642(9) -0.0139(5) 0.066(3) Uani 1 1 d D U . . .
F26A F 0.4711(12) -0.6689(8) 0.0764(6) 0.069(3) Uani 1 1 d D U . . .
F27A F 0.5914(10) -0.7879(10) 0.0882(7) 0.070(3) Uani 1 1 d D U . . .
C15A C 0.3765(13) -0.9402(9) 0.0599(7) 0.049(4) Uani 1 1 d D U . . .
F28A F 0.2792(12) -0.9932(8) 0.0795(6) 0.071(3) Uani 1 1 d D U . . .
F29A F 0.4857(11) -0.9710(9) 0.0980(6) 0.064(3) Uani 1 1 d D U . . .
F30A F 0.3635(11) -0.9591(8) -0.0089(5) 0.057(3) Uani 1 1 d D U . . .
O6A O 0.5283(11) -0.5565(9) 0.2202(6) 0.047(3) Uani 1 1 d D U . . .
C16A C 0.6368(14) -0.5089(11) 0.2049(7) 0.057(4) Uani 1 1 d D U . . .
H16A H 0.6791 -0.5591 0.1818 0.069 Uiso 1 1 calc R U . . .
C17A C 0.6048(14) -0.4255(11) 0.1529(7) 0.059(4) Uani 1 1 d D U . . .
F31A F 0.5315(13) -0.4579(9) 0.0912(6) 0.073(3) Uani 1 1 d D U . . .
F32A F 0.7071(12) -0.3760(11) 0.1367(8) 0.090(4) Uani 1 1 d D U . . .
F33A F 0.5390(14) -0.3588(10) 0.1776(8) 0.092(4) Uani 1 1 d D U . . .
C18A C 0.7286(13) -0.4736(11) 0.2741(7) 0.058(4) Uani 1 1 d D U . . .
F34A F 0.8407(11) -0.4396(10) 0.2643(7) 0.073(3) Uani 1 1 d D U . . .
F35A F 0.6811(12) -0.4020(9) 0.3068(7) 0.074(3) Uani 1 1 d D U . . .
F36A F 0.7468(13) -0.5490(9) 0.3175(7) 0.077(3) Uani 1 1 d D U . . .
O1B O -0.1585(2) -0.2216(8) -0.2221(3) 0.040(3) Uani 1 1 d D U . . .
C1B C -0.02884(18) -0.1997(2) -0.18375(10) 0.072(4) Uani 1 1 d D U . . .
H1B1 H -0.0021 -0.1277 -0.1896 0.087 Uiso 1 1 calc R U . . .
C2B C -0.0201(5) -0.2194(4) -0.10413(11) 0.069(4) Uani 1 1 d D U . . .
F1B F -0.1060(9) -0.2861(3) -0.0884(7) 0.098(4) Uani 1 1 d D U . . .
F2B F -0.0490(11) -0.1297(3) -0.0875(8) 0.109(4) Uani 1 1 d D U . . .
F3B F 0.0962(7) -0.2358(10) -0.0687(6) 0.073(3) Uani 1 1 d D U . . .
C3B C 0.0622(3) -0.2647(3) -0.2113(2) 0.091(5) Uani 1 1 d D U . . .
F4B F 0.0294(11) -0.2746(12) -0.2803(6) 0.082(4) Uani 1 1 d D U . . .
F5B F 0.1835(7) -0.2295(11) -0.1894(8) 0.099(4) Uani 1 1 d D U . . .
F6B F 0.047(2) -0.3531(7) -0.1827(8) 0.151(5) Uani 1 1 d D U . . .
O2B O -0.4027(9) -0.2098(8) -0.3016(5) 0.029(2) Uani 1 1 d D U . . .
C4B C -0.5161(11) -0.1814(10) -0.3449(6) 0.033(3) Uani 1 1 d D U . . .
H4B1 H -0.5026 -0.1098 -0.3576 0.039 Uiso 1 1 calc R U . . .
C5B C -0.6225(12) -0.1920(10) -0.3032(7) 0.040(3) Uani 1 1 d D U . . .
F7B F -0.6261(10) -0.2806(7) -0.2729(6) 0.055(3) Uani 1 1 d D U . . .
F8B F -0.6032(9) -0.1221(7) -0.2514(5) 0.047(2) Uani 1 1 d D U . . .
F9B F -0.7376(10) -0.1807(10) -0.3446(7) 0.068(3) Uani 1 1 d D U . . .
C6B C -0.5535(12) -0.2448(10) -0.4130(6) 0.043(4) Uani 1 1 d D U . . .
F11B F -0.5980(11) -0.3378(7) -0.4049(6) 0.056(3) Uani 1 1 d D U . . .
F10B F -0.4491(9) -0.2487(9) -0.4421(5) 0.048(3) Uani 1 1 d D U . . .
F12B F -0.6414(9) -0.2043(8) -0.4628(5) 0.049(3) Uani 1 1 d D U . . .
O3B O -0.2064(13) -0.0818(9) -0.3434(6) 0.052(3) Uani 1 1 d D U . . .
C7B C -0.1697(8) -0.0046(11) -0.3861(3) 0.072(4) Uani 1 1 d D U . . .
H7B1 H -0.1862 0.0615 -0.3676 0.086 Uiso 1 1 calc R U . . .
C8B C -0.2581(9) -0.0280(10) -0.4600(3) 0.081(5) Uani 1 1 d D U . . .
F13B F -0.2503(15) -0.1202(9) -0.4849(8) 0.086(4) Uani 1 1 d D U . . .
F14B F -0.3794(12) -0.0253(12) -0.4556(9) 0.101(4) Uani 1 1 d D U . . .
F15B F -0.2349(16) 0.0356(11) -0.5099(8) 0.103(4) Uani 1 1 d D U . . .
C9B C -0.0276(13) -0.0059(12) -0.3860(9) 0.086(5) Uani 1 1 d D U . . .
F16B F -0.0025(13) -0.0923(9) -0.4118(7) 0.080(3) Uani 1 1 d D U . . .
F17B F 0.0084(16) 0.0689(11) -0.4234(9) 0.110(4) Uani 1 1 d D U . . .
F18B F 0.0504(16) 0.0003(14) -0.3212(8) 0.115(5) Uani 1 1 d D U . . .
O5B O -0.3467(10) -0.1532(8) -0.1477(5) 0.034(3) Uani 1 1 d D U . . .
C13B C -0.4040(13) -0.1153(9) -0.0957(7) 0.044(3) Uani 1 1 d D U . . .
H13 H -0.4848 -0.0876 -0.1213 0.053 Uiso 1 1 calc R U . . .
C14B C -0.3166(14) -0.0286(10) -0.0567(7) 0.055(4) Uani 1 1 d D U . . .
F25B F -0.2849(13) 0.0399(9) -0.1014(6) 0.076(3) Uani 1 1 d D U . . .
F26B F -0.2054(12) -0.0528(11) -0.0187(8) 0.086(4) Uani 1 1 d D U . . .
F27B F -0.3731(13) 0.0229(10) -0.0137(7) 0.084(3) Uani 1 1 d D U . . .
C15B C -0.4416(13) -0.1979(10) -0.0491(7) 0.056(4) Uani 1 1 d D U . . .
F28B F -0.5060(12) -0.2733(9) -0.0895(6) 0.070(3) Uani 1 1 d D U . . .
F29B F -0.3357(12) -0.2321(10) -0.0085(7) 0.080(3) Uani 1 1 d D U . . .
F30B F -0.5105(12) -0.1669(10) -0.0059(6) 0.077(3) Uani 1 1 d D U . . .
O7B O -0.1002(12) 0.0362(9) -0.1959(7) 0.056(3) Uani 1 1 d D U . . .
C19B C -0.0215(9) 0.1188(7) -0.1686(5) 0.132(6) Uani 1 1 d D U . . .
H19 H -0.0663 0.1356 -0.1303 0.158 Uiso 1 1 calc R U . . .
C20B C 0.1044(8) 0.0961(6) -0.1203(4) 0.103(6) Uani 1 1 d D U . . .
F37B F 0.0651(11) 0.0648(9) -0.0632(5) 0.138(5) Uani 1 1 d D U . . .
F38B F 0.1881(9) 0.1747(5) -0.1007(6) 0.105(4) Uani 1 1 d D U . . .
F39B F 0.1643(9) 0.0267(6) -0.1455(7) 0.159(5) Uani 1 1 d D U . . .
C21B C -0.0457(5) 0.2116(6) -0.21136(11) 0.132(6) Uani 1 1 d D U . . .
F40B F -0.1639(5) 0.2314(11) -0.2096(5) 0.143(5) Uani 1 1 d D U . . .
F41B F -0.0406(6) 0.2032(7) -0.27902(11) 0.178(6) Uani 1 1 d D U . . .
F42B F 0.0330(8) 0.2841(8) -0.1745(8) 0.148(5) Uani 1 1 d D U . . .
O4B O -0.2990(11) -0.4161(8) -0.2958(6) 0.035(3) Uani 1 1 d D U . . .
C10B C -0.2944(11) -0.5115(10) -0.3216(6) 0.036(3) Uani 1 1 d D U . . .
H10 H -0.3352 -0.5609 -0.2929 0.043 Uiso 1 1 calc R U . . .
C11B C -0.1527(12) -0.5284(10) -0.3120(7) 0.048(4) Uani 1 1 d D U . . .
F19B F -0.0911(10) -0.4610(8) -0.3460(6) 0.058(3) Uani 1 1 d D U . . .
F20B F -0.0955(11) -0.5225(9) -0.2419(5) 0.060(3) Uani 1 1 d D U . . .
F21B F -0.1321(11) -0.6175(8) -0.3351(6) 0.061(3) Uani 1 1 d D U . . .
C12B C -0.3663(12) -0.5219(10) -0.4001(7) 0.042(3) Uani 1 1 d D U . . .
F22B F -0.3342(11) -0.4451(8) -0.4381(5) 0.050(3) Uani 1 1 d D U . . .
F23B F -0.4934(9) -0.5242(9) -0.4057(6) 0.056(3) Uani 1 1 d D U . . .
F24B F -0.3438(11) -0.6042(8) -0.4311(6) 0.059(3) Uani 1 1 d D U . . .
O6B O -0.4086(9) 0.0370(7) -0.2741(8) 0.064(4) Uani 1 1 d D U . . .
C16B C -0.5047(7) 0.1049(4) -0.2854(2) 0.143(5) Uani 1 1 d D U . . .
H16 H -0.5831 0.0620 -0.3095 0.171 Uiso 1 1 calc R U . . .
C17B C -0.4779(10) 0.1723(5) -0.3458(3) 0.117(6) Uani 1 1 d D U . . .
F31B F -0.532(2) 0.1330(14) -0.4097(4) 0.154(5) Uani 1 1 d D U . . .
F32B F -0.516(2) 0.2640(11) -0.3421(12) 0.150(5) Uani 1 1 d D U . . .
F33B F -0.3548(14) 0.1919(17) -0.3480(11) 0.146(5) Uani 1 1 d D U . . .
C18B C -0.5463(7) 0.1513(5) -0.2226(4) 0.141(6) Uani 1 1 d D U . . .
F34B F -0.5611(13) 0.0780(6) -0.1790(6) 0.136(5) Uani 1 1 d D U . . .
F35B F -0.6492(6) 0.2011(8) -0.2410(7) 0.162(5) Uani 1 1 d D U . . .
F36B F -0.4500(7) 0.2143(7) -0.1898(8) 0.187(6) Uani 1 1 d D U . . .
O1SB O -0.1096(10) -0.3091(11) -0.4569(6) 0.048(3) Uani 1 1 d D U . . .
C1SB C 0.0237(14) -0.3219(18) -0.4484(8) 0.056(5) Uani 1 1 d D U . . .
HSB1 H 0.0411 -0.3905 -0.4329 0.067 Uiso 1 1 calc R U . . .
HSB2 H 0.0755 -0.2741 -0.4118 0.067 Uiso 1 1 calc R U . . .
C2SB C 0.0578(15) -0.3036(19) -0.5188(8) 0.065(5) Uani 1 1 d D U . . .
HSB3 H 0.0955 -0.2342 -0.5211 0.078 Uiso 1 1 calc R U . . .
HSB4 H 0.1196 -0.3503 -0.5275 0.078 Uiso 1 1 calc R U . . .
C3SB C -0.0672(16) -0.322(2) -0.5716(9) 0.082(6) Uani 1 1 d D U . . .
HSB5 H -0.0787 -0.2653 -0.6048 0.099 Uiso 1 1 calc R U . . .
HSB6 H -0.0676 -0.3834 -0.5998 0.099 Uiso 1 1 calc R U . . .
C4SB C -0.1739(15) -0.331(2) -0.5343(8) 0.065(5) Uani 1 1 d D U . . .
HSB7 H -0.2174 -0.3998 -0.5406 0.078 Uiso 1 1 calc R U . . .
HSB8 H -0.2375 -0.2830 -0.5522 0.078 Uiso 1 1 calc DR U . . .
O1SA O 0.1196(12) -0.6855(11) 0.4581(6) 0.057(4) Uani 1 1 d D U . . .
C1SA C -0.0136(14) -0.6795(16) 0.4539(5) 0.084(6) Uani 1 1 d D U . . .
H1S1 H -0.0606 -0.7462 0.4426 0.101 Uiso 1 1 calc R U . . .
H1S2 H -0.0487 -0.6335 0.4159 0.101 Uiso 1 1 calc R U . . .
C2SA C -0.0293(6) -0.6408(7) 0.5259(4) 0.121(7) Uani 1 1 d D U . . .
H2S1 H -0.1105 -0.6687 0.5373 0.145 Uiso 1 1 calc R U . . .
H2S2 H -0.0239 -0.5670 0.5286 0.145 Uiso 1 1 calc R U . . .
C3SA C 0.0884(6) -0.6829(8) 0.5736(5) 0.119(7) Uani 1 1 d D U . . .
H3S1 H 0.1145 -0.6451 0.6195 0.142 Uiso 1 1 calc R U . . .
H3S2 H 0.0686 -0.7540 0.5834 0.142 Uiso 1 1 calc R U . . .
C4SA C 0.1926(16) -0.673(2) 0.5339(9) 0.081(6) Uani 1 1 d D U . . .
H4S1 H 0.2528 -0.7248 0.5471 0.097 Uiso 1 1 calc R U . . .
H4S2 H 0.2408 -0.6059 0.5427 0.097 Uiso 1 1 calc R U . . .
O2SA O 0.1305(12) -1.0974(9) 0.1759(6) 0.053(3) Uani 1 1 d D U . . .
C5SA C 0.1198(17) -1.1819(15) 0.2202(11) 0.073(6) Uani 1 1 d D U . . .
H5S1 H 0.1415 -1.1607 0.2711 0.087 Uiso 1 1 calc R U . . .
H5S2 H 0.1790 -1.2316 0.2128 0.087 Uiso 1 1 calc R U . . .
C6SA C -0.0185(15) -1.2270(9) 0.1990(3) 0.074(5) Uani 1 1 d D U . . .
H6S1 H -0.0712 -1.2009 0.2299 0.089 Uiso 1 1 calc R U . . .
H6S2 H -0.0238 -1.3008 0.2010 0.089 Uiso 1 1 calc R U . . .
C7SA C -0.0604(16) -1.1919(9) 0.1219(3) 0.074(6) Uani 1 1 d D U . . .
H7S1 H -0.0874 -1.2504 0.0889 0.088 Uiso 1 1 calc R U . . .
H7S2 H -0.1339 -1.1508 0.1177 0.088 Uiso 1 1 calc R U . . .
C8SA C 0.0501(19) -1.1318(17) 0.1029(9) 0.073(6) Uani 1 1 d D U . . .
H8S1 H 0.0214 -1.0744 0.0734 0.087 Uiso 1 1 calc R U . . .
H8S2 H 0.0981 -1.1732 0.0772 0.087 Uiso 1 1 calc R U . . .
O2SB O -0.5449(13) -0.4617(11) -0.1982(7) 0.068(4) Uani 1 1 d D U . . .
C5SB C -0.618(2) -0.4775(18) -0.1450(10) 0.090(6) Uani 1 1 d D U . . .
HSB9 H -0.6627 -0.4177 -0.1392 0.107 Uiso 1 1 calc R U . . .
HS10 H -0.5609 -0.4910 -0.0986 0.107 Uiso 1 1 calc R U . . .
C6SB C -0.714(2) -0.5664(19) -0.1698(11) 0.115(7) Uani 1 1 d D U . . .
HS11 H -0.7900 -0.5655 -0.1490 0.138 Uiso 1 1 calc R U . . .
HS12 H -0.6750 -0.6306 -0.1595 0.138 Uiso 1 1 calc R U . . .
C7SB C -0.7446(19) -0.545(2) -0.2496(10) 0.101(7) Uani 1 1 d D U . . .
HS13 H -0.7909 -0.6041 -0.2777 0.121 Uiso 1 1 calc R U . . .
HS14 H -0.7974 -0.4877 -0.2598 0.121 Uiso 1 1 calc R U . . .
C8SB C -0.6160(19) -0.5215(18) -0.2663(10) 0.085(6) Uani 1 1 d D U . . .
HS15 H -0.6218 -0.4807 -0.3094 0.102 Uiso 1 1 calc R U . . .
HS16 H -0.5745 -0.5830 -0.2726 0.102 Uiso 1 1 calc DR U . . .
O3SB O -0.2910(13) -0.4674(9) -0.1081(6) 0.056(3) Uani 1 1 d D U . . .
C9SB C -0.2759(16) -0.5662(5) -0.1306(3) 0.074(5) Uani 1 1 d D U . . .
HS17 H -0.1914 -0.5683 -0.1428 0.089 Uiso 1 1 calc R U . . .
HS18 H -0.3434 -0.5866 -0.1734 0.089 Uiso 1 1 calc R U . . .
C10Z C -0.2860(17) -0.6377(5) -0.0694(3) 0.078(6) Uani 1 1 d D U . . .
HS19 H -0.3678 -0.6806 -0.0804 0.093 Uiso 1 1 calc R U . . .
HS20 H -0.2138 -0.6805 -0.0596 0.093 Uiso 1 1 calc R U . . .
C11Z C -0.280(2) -0.5668(12) -0.0071(9) 0.075(5) Uani 1 1 d D U . . .
HS21 H -0.3658 -0.5680 0.0045 0.090 Uiso 1 1 calc R U . . .
HS22 H -0.2186 -0.5876 0.0354 0.090 Uiso 1 1 calc R U . . .
C12Z C -0.239(3) -0.4630(13) -0.0270(9) 0.078(6) Uani 1 1 d D U . . .
HS23 H -0.1450 -0.4493 -0.0143 0.094 Uiso 1 1 calc R U . . .
HS24 H -0.2789 -0.4118 -0.0040 0.094 Uiso 1 1 calc R U . . .
O3SA O 0.4195(2) -1.0798(5) 0.2640(2) 0.065(4) Uani 1 1 d D U . . .
C10Q C 0.4568(6) -1.1438(9) 0.2143(6) 0.075(5) Uani 1 1 d D U . . .
H102 H 0.4109 -1.1304 0.1651 0.090 Uiso 1 1 calc R U . . .
H101 H 0.4361 -1.2146 0.2245 0.090 Uiso 1 1 calc DR U . . .
C9SA C 0.6023(2) -1.1219(6) 0.2223(2) 0.101(6) Uani 1 1 d D U . . .
H9S3 H 0.6442 -1.1839 0.2329 0.151 Uiso 1 1 calc R U . . .
H9S2 H 0.6359 -1.0732 0.2614 0.151 Uiso 1 1 calc R U . . .
H9S1 H 0.6194 -1.0949 0.1779 0.151 Uiso 1 1 calc R U . . .
C11Q C 0.478(2) -1.0927(8) 0.3374(4) 0.107(7) Uani 1 1 d D U . . .
H112 H 0.4231 -1.0675 0.3674 0.128 Uiso 1 1 calc R U . . .
H111 H 0.5617 -1.0526 0.3494 0.128 Uiso 1 1 calc R U . . .
C12Q C 0.498(3) -1.2024(8) 0.3545(16) 0.119(7) Uani 1 1 d D U . . .
H123 H 0.5005 -1.2131 0.4051 0.178 Uiso 1 1 calc R U . . .
H122 H 0.5795 -1.2186 0.3440 0.178 Uiso 1 1 calc DR U . . .
H121 H 0.4276 -1.2455 0.3254 0.178 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
Sm1A O3A 2.486(11) . ?
Sm1A O1A 2.555(10) . ?
Sm1A O1SA 2.558(12) . ?
Sm1A O4A 2.571(13) . ?
Sm1A O2A 2.605(11) . ?
Sm1A F10A 2.720(11) . ?
Sm1A F4A 2.728(10) . ?
Sm1A Sm2A 3.7253(12) . ?
Sm1A Sm3A 3.8026(12) . ?
Sm2A O7A 2.155(11) . ?
Sm2A O6A 2.201(11) . ?
Sm2A O3A 2.350(10) . ?
Sm2A O5A 2.364(10) . ?
Sm2A O2A 2.477(11) . ?
Sm2A O1A 2.512(10) . ?
Sm2A Sm3A 3.7568(11) . ?
Sm3A O4A 2.410(12) . ?
Sm3A O5A 2.519(10) . ?
Sm3A O2SA 2.590(11) . ?
Sm3A O3SA 2.596(5) . ?
Sm3A O2A 2.617(11) . ?
Sm3A O1A 2.663(10) . ?
Sm3A F28A 2.894(11) . ?
Sm2B O7B 2.116(11) . ?
Sm2B O6B 2.144(8) . ?
Sm2B O3B 2.340(11) . ?
Sm2B O5B 2.347(10) . ?
Sm2B O1B 2.490(10) . ?
Sm2B O2B 2.528(10) . ?
Sm2B Sm1B 3.7265(12) . ?
Sm2B Sm3B 3.7684(12) . ?
Sm1B O3B 2.482(12) . ?
Sm1B O4B 2.512(11) . ?
Sm1B O1SB 2.567(11) . ?
Sm1B O1B 2.562(6) . ?
Sm1B O2B 2.605(10) . ?
Sm1B F10B 2.697(9) . ?
Sm1B F4B 2.736(11) . ?
Sm1B F22B 2.906(10) . ?
Sm1B Sm3B 3.7947(12) . ?
Sm3B O4B 2.475(10) . ?
Sm3B O5B 2.529(11) . ?
Sm3B O3SB 2.545(11) . ?
Sm3B O2SB 2.550(14) . ?
Sm3B O2B 2.594(10) . ?
Sm3B O1B 2.641(6) . ?
O7A C19A 1.395(14) . ?
C19A C20A 1.536(13) . ?
C19A C21A 1.538(7) . ?
C20A F37A 1.322(6) . ?
C20A F38A 1.321(6) . ?
C20A F39A 1.322(6) . ?
C21A F42A 1.320(6) . ?
C21A F41A 1.321(6) . ?
C21A F40A 1.322(6) . ?
O1A C1A 1.408(13) . ?
C1A C3A 1.527(14) . ?
C1A C2A 1.536(12) . ?
C2A F1A 1.323(5) . ?
C2A F3A 1.326(6) . ?
C2A F2A 1.327(6) . ?
C3A F6A 1.311(14) . ?
C3A F4A 1.324(13) . ?
C3A F5A 1.343(13) . ?
O2A C4A 1.406(14) . ?
C4A C5A 1.507(15) . ?
C4A C6A 1.517(15) . ?
C5A F8A 1.314(15) . ?
C5A F7A 1.333(14) . ?
C5A F9A 1.349(15) . ?
C6A F11A 1.304(14) . ?
C6A F10A 1.321(15) . ?
C6A F12A 1.350(15) . ?
O3A C7A 1.398(14) . ?
C7A C8A 1.522(15) . ?
C7A C9A 1.531(15) . ?
C8A F14A 1.320(15) . ?
C8A F15A 1.326(15) . ?
C8A F13A 1.345(14) . ?
C9A F17A 1.330(15) . ?
C9A F18A 1.332(15) . ?
C9A F16A 1.345(15) . ?
O4A C10A 1.385(14) . ?
C10A C12A 1.510(15) . ?
C10A C11A 1.537(15) . ?
C11A F20A 1.327(15) . ?
C11A F19A 1.335(15) . ?
C11A F21A 1.344(15) . ?
C12A F23A 1.338(15) . ?
C12A F22A 1.337(16) . ?
C12A F24A 1.347(15) . ?
O5A C13A 1.384(13) . ?
C13A C14A 1.520(15) . ?
C13A C15A 1.526(14) . ?
C14A F25A 1.306(14) . ?
C14A F27A 1.319(15) . ?
C14A F26A 1.345(14) . ?
C15A F30A 1.322(14) . ?
C15A F29A 1.336(15) . ?
C15A F28A 1.341(14) . ?
O6A C16A 1.373(15) . ?
C16A C17A 1.516(15) . ?
C16A C18A 1.518(15) . ?
C17A F31A 1.321(14) . ?
C17A F32A 1.334(15) . ?
C17A F33A 1.335(16) . ?
C18A F34A 1.307(15) . ?
C18A F36A 1.315(15) . ?
C18A F35A 1.342(15) . ?
O1B C1B 1.4296(14) . ?
C1B C3B 1.5397(14) . ?
C1B C2B 1.5398(14) . ?
C2B F1B 1.318(6) . ?
C2B F3B 1.320(6) . ?
C2B F2B 1.325(6) . ?
C3B F4B 1.300(11) . ?
C3B F5B 1.323(6) . ?
C3B F6B 1.325(6) . ?
O2B C4B 1.397(13) . ?
C4B C6B 1.518(14) . ?
C4B C5B 1.535(14) . ?
C5B F7B 1.329(14) . ?
C5B F9B 1.335(14) . ?
C5B F8B 1.337(14) . ?
C6B F11B 1.323(14) . ?
C6B F12B 1.339(14) . ?
C6B F10B 1.366(14) . ?
O3B C7B 1.410(14) . ?
C7B C9B 1.528(15) . ?
C7B C8B 1.540(3) . ?
C8B F14B 1.328(14) . ?
C8B F15B 1.339(14) . ?
C8B F13B 1.343(15) . ?
C9B F17B 1.321(16) . ?
C9B F16B 1.332(16) . ?
C9B F18B 1.337(16) . ?
O5B C13B 1.403(14) . ?
C13B C15B 1.515(15) . ?
C13B C14B 1.516(15) . ?
C14B F26B 1.321(15) . ?
C14B F25B 1.337(15) . ?
C14B F27B 1.351(15) . ?
C15B F30B 1.317(15) . ?
C15B F28B 1.323(14) . ?
C15B F29B 1.346(15) . ?
O7B C19B 1.366(13) . ?
C19B C21B 1.507(10) . ?
C19B C20B 1.515(10) . ?
C20B F37B 1.322(6) . ?
C20B F39B 1.324(6) . ?
C20B F38B 1.325(6) . ?
C21B F41B 1.3205(14) . ?
C21B F42B 1.325(6) . ?
C21B F40B 1.327(6) . ?
O4B C10B 1.382(14) . ?
C10B C11B 1.529(15) . ?
C10B C12B 1.535(14) . ?
C11B F21B 1.329(14) . ?
C11B F19B 1.337(15) . ?
C11B F20B 1.350(14) . ?
C12B F24B 1.321(14) . ?
C12B F22B 1.335(14) . ?
C12B F23B 1.344(14) . ?
O6B C16B 1.417(6) . ?
C16B C18B 1.527(6) . ?
C16B C17B 1.540(3) . ?
C17B F31B 1.325(12) . ?
C17B F33B 1.336(15) . ?
C17B F32B 1.339(15) . ?
C18B F34B 1.320(6) . ?
C18B F36B 1.321(6) . ?
C18B F35B 1.321(6) . ?
O1SB C1SB 1.430(15) . ?
O1SB C4SB 1.512(16) . ?
C1SB C2SB 1.497(17) . ?
C2SB C3SB 1.494(18) . ?
C3SB C4SB 1.480(19) . ?
O1SA C1SA 1.425(16) . ?
O1SA C4SA 1.497(17) . ?
C1SA C2SA 1.526(7) . ?
C2SA C3SA 1.540(3) . ?
C3SA C4SA 1.486(18) . ?
O2SA C5SA 1.436(17) . ?
O2SA C8SA 1.523(17) . ?
C5SA C6SA 1.523(18) . ?
C6SA C7SA 1.540(3) . ?
C7SA C8SA 1.493(19) . ?
O2SB C5SB 1.429(19) . ?
O2SB C8SB 1.547(17) . ?
C5SB C6SB 1.51(2) . ?
C6SB C7SB 1.532(19) . ?
C7SB C8SB 1.50(2) . ?
O3SB C9SB 1.428(14) . ?
O3SB C12Z 1.534(17) . ?
C9SB C10Z 1.540(3) . ?
C10Z C11Z 1.516(16) . ?
C11Z C12Z 1.505(19) . ?
O3SA C10Q 1.428(7) . ?
O3SA C11Q 1.431(5) . ?
C10Q C9SA 1.539(6) . ?
C11Q C12Q 1.535(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A Sm1A O1A 71.8(3) . . ?
O3A Sm1A O1SA 106.8(4) . . ?
O1A Sm1A O1SA 140.8(3) . . ?
O3A Sm1A O4A 136.0(3) . . ?
O1A Sm1A O4A 76.0(4) . . ?
O1SA Sm1A O4A 117.1(4) . . ?
O3A Sm1A O2A 69.0(3) . . ?
O1A Sm1A O2A 64.5(3) . . ?
O1SA Sm1A O2A 153.4(3) . . ?
O4A Sm1A O2A 70.5(4) . . ?
O3A Sm1A F10A 85.0(4) . . ?
O1A Sm1A F10A 125.6(3) . . ?
O1SA Sm1A F10A 92.4(3) . . ?
O4A Sm1A F10A 90.2(4) . . ?
O2A Sm1A F10A 61.3(3) . . ?
O3A Sm1A F4A 84.6(4) . . ?
O1A Sm1A F4A 60.5(3) . . ?
O1SA Sm1A F4A 80.3(3) . . ?
O4A Sm1A F4A 104.8(4) . . ?
O2A Sm1A F4A 124.0(3) . . ?
F10A Sm1A F4A 165.0(3) . . ?
O3A Sm1A Sm2A 38.3(2) . . ?
O1A Sm1A Sm2A 42.2(2) . . ?
O1SA Sm1A Sm2A 144.5(3) . . ?
O4A Sm1A Sm2A 98.3(3) . . ?
O2A Sm1A Sm2A 41.5(2) . . ?
F10A Sm1A Sm2A 90.6(2) . . ?
F4A Sm1A Sm2A 87.9(2) . . ?
O3A Sm1A Sm3A 98.1(2) . . ?
O1A Sm1A Sm3A 44.3(2) . . ?
O1SA Sm1A Sm3A 154.6(3) . . ?
O4A Sm1A Sm3A 38.7(3) . . ?
O2A Sm1A Sm3A 43.4(2) . . ?
F10A Sm1A Sm3A 94.6(2) . . ?
F4A Sm1A Sm3A 97.6(2) . . ?
Sm2A Sm1A Sm3A 59.86(2) . . ?
O7A Sm2A O6A 99.1(4) . . ?
O7A Sm2A O3A 101.2(4) . . ?
O6A Sm2A O3A 89.4(4) . . ?
O7A Sm2A O5A 100.3(4) . . ?
O6A Sm2A O5A 116.1(4) . . ?
O3A Sm2A O5A 143.1(4) . . ?
O7A Sm2A O2A 155.2(4) . . ?
O6A Sm2A O2A 104.9(4) . . ?
O3A Sm2A O2A 73.3(4) . . ?
O5A Sm2A O2A 74.5(4) . . ?
O7A Sm2A O1A 88.2(4) . . ?
O6A Sm2A O1A 163.7(4) . . ?
O3A Sm2A O1A 74.8(3) . . ?
O5A Sm2A O1A 76.3(3) . . ?
O2A Sm2A O1A 67.0(3) . . ?
O7A Sm2A Sm1A 116.6(3) . . ?
O6A Sm2A Sm1A 121.1(3) . . ?
O3A Sm2A Sm1A 41.0(3) . . ?
O5A Sm2A Sm1A 102.3(2) . . ?
O2A Sm2A Sm1A 44.2(2) . . ?
O1A Sm2A Sm1A 43.1(2) . . ?
O7A Sm2A Sm3A 117.3(3) . . ?
O6A Sm2A Sm3A 138.2(3) . . ?
O3A Sm2A Sm3A 102.0(3) . . ?
O5A Sm2A Sm3A 41.2(2) . . ?
O2A Sm2A Sm3A 43.9(2) . . ?
O1A Sm2A Sm3A 45.1(2) . . ?
Sm1A Sm2A Sm3A 61.09(2) . . ?
O4A Sm3A O5A 138.6(4) . . ?
O4A Sm3A O2SA 94.3(4) . . ?
O5A Sm3A O2SA 123.4(4) . . ?
O4A Sm3A O3SA 91.9(3) . . ?
O5A Sm3A O3SA 112.1(3) . . ?
O2SA Sm3A O3SA 75.6(3) . . ?
O4A Sm3A O2A 72.8(4) . . ?
O5A Sm3A O2A 69.6(3) . . ?
O2SA Sm3A O2A 166.9(4) . . ?
O3SA Sm3A O2A 101.8(3) . . ?
O4A Sm3A O1A 76.8(4) . . ?
O5A Sm3A O1A 71.1(3) . . ?
O2SA Sm3A O1A 117.5(4) . . ?
O3SA Sm3A O1A 162.9(2) . . ?
O2A Sm3A O1A 62.8(3) . . ?
O4A Sm3A F28A 159.8(4) . . ?
O5A Sm3A F28A 59.3(3) . . ?
O2SA Sm3A F28A 65.7(4) . . ?
O3SA Sm3A F28A 86.4(3) . . ?
O2A Sm3A F28A 127.3(3) . . ?
O1A Sm3A F28A 108.6(3) . . ?
O4A Sm3A Sm2A 100.6(3) . . ?
O5A Sm3A Sm2A 38.2(2) . . ?
O2SA Sm3A Sm2A 148.3(3) . . ?
O3SA Sm3A Sm2A 130.96(11) . . ?
O2A Sm3A Sm2A 41.1(2) . . ?
O1A Sm3A Sm2A 41.9(2) . . ?
F28A Sm3A Sm2A 95.6(2) . . ?
O4A Sm3A Sm1A 41.8(3) . . ?
O5A Sm3A Sm1A 97.3(2) . . ?
O2SA Sm3A Sm1A 127.2(3) . . ?
O3SA Sm3A Sm1A 121.73(9) . . ?
O2A Sm3A Sm1A 43.1(2) . . ?
O1A Sm3A Sm1A 42.1(2) . . ?
F28A Sm3A Sm1A 150.0(3) . . ?
Sm2A Sm3A Sm1A 59.05(2) . . ?
O7B Sm2B O6B 102.4(5) . . ?
O7B Sm2B O3B 90.8(5) . . ?
O6B Sm2B O3B 94.8(5) . . ?
O7B Sm2B O5B 116.0(5) . . ?
O6B Sm2B O5B 103.8(5) . . ?
O3B Sm2B O5B 142.5(4) . . ?
O7B Sm2B O1B 97.9(4) . . ?
O6B Sm2B O1B 157.9(3) . . ?
O3B Sm2B O1B 76.3(4) . . ?
O5B Sm2B O1B 74.4(3) . . ?
O7B Sm2B O2B 158.7(5) . . ?
O6B Sm2B O2B 91.8(4) . . ?
O3B Sm2B O2B 72.0(4) . . ?
O5B Sm2B O2B 75.0(3) . . ?
O1B Sm2B O2B 66.3(2) . . ?
O7B Sm2B Sm1B 114.4(4) . . ?
O6B Sm2B Sm1B 118.4(4) . . ?
O3B Sm2B Sm1B 40.8(3) . . ?
O5B Sm2B Sm1B 102.0(3) . . ?
O1B Sm2B Sm1B 43.22(13) . . ?
O2B Sm2B Sm1B 44.3(2) . . ?
O7B Sm2B Sm3B 133.5(4) . . ?
O6B Sm2B Sm3B 120.7(3) . . ?
O3B Sm2B Sm3B 101.3(3) . . ?
O5B Sm2B Sm3B 41.2(2) . . ?
O1B Sm2B Sm3B 44.33(13) . . ?
O2B Sm2B Sm3B 43.3(2) . . ?
Sm1B Sm2B Sm3B 60.83(2) . . ?
O3B Sm1B O4B 137.8(4) . . ?
O3B Sm1B O1SB 108.0(4) . . ?
O4B Sm1B O1SB 114.2(4) . . ?
O3B Sm1B O1B 72.5(4) . . ?
O4B Sm1B O1B 74.7(3) . . ?
O1SB Sm1B O1B 139.9(3) . . ?
O3B Sm1B O2B 68.5(4) . . ?
O4B Sm1B O2B 73.6(3) . . ?
O1SB Sm1B O2B 155.1(3) . . ?
O1B Sm1B O2B 64.2(2) . . ?
O3B Sm1B F10B 84.8(4) . . ?
O4B Sm1B F10B 92.7(4) . . ?
O1SB Sm1B F10B 94.7(3) . . ?
O1B Sm1B F10B 124.7(2) . . ?
O2B Sm1B F10B 60.7(3) . . ?
O3B Sm1B F4B 93.0(5) . . ?
O4B Sm1B F4B 93.2(4) . . ?
O1SB Sm1B F4B 79.9(3) . . ?
O1B Sm1B F4B 60.2(2) . . ?
O2B Sm1B F4B 124.4(3) . . ?
F10B Sm1B F4B 173.3(3) . . ?
O3B Sm1B F22B 147.3(4) . . ?
O4B Sm1B F22B 59.3(3) . . ?
O1SB Sm1B F22B 65.9(4) . . ?
O1B Sm1B F22B 133.9(3) . . ?
O2B Sm1B F22B 103.0(3) . . ?
F10B Sm1B F22B 64.6(3) . . ?
F4B Sm1B F22B 116.0(4) . . ?
O3B Sm1B Sm2B 38.0(3) . . ?
O4B Sm1B Sm2B 100.2(2) . . ?
O1SB Sm1B Sm2B 144.6(3) . . ?
O1B Sm1B Sm2B 41.7(2) . . ?
O2B Sm1B Sm2B 42.6(2) . . ?
F10B Sm1B Sm2B 91.5(2) . . ?
F4B Sm1B Sm2B 90.7(3) . . ?
F22B Sm1B Sm2B 145.6(2) . . ?
O3B Sm1B Sm3B 97.9(3) . . ?
O4B Sm1B Sm3B 40.1(2) . . ?
O1SB Sm1B Sm3B 153.5(3) . . ?
O1B Sm1B Sm3B 44.00(14) . . ?
O2B Sm1B Sm3B 43.0(2) . . ?
F10B Sm1B Sm3B 93.2(2) . . ?
F4B Sm1B Sm3B 93.4(3) . . ?
F22B Sm1B Sm3B 95.1(2) . . ?
Sm2B Sm1B Sm3B 60.13(2) . . ?
O4B Sm3B O5B 137.5(3) . . ?
O4B Sm3B O3SB 93.8(4) . . ?
O5B Sm3B O3SB 118.5(4) . . ?
O4B Sm3B O2SB 91.0(4) . . ?
O5B Sm3B O2SB 124.7(4) . . ?
O3SB Sm3B O2SB 69.3(4) . . ?
O4B Sm3B O2B 74.4(3) . . ?
O5B Sm3B O2B 70.9(3) . . ?
O3SB Sm3B O2B 168.0(4) . . ?
O2SB Sm3B O2B 112.6(4) . . ?
O4B Sm3B O1B 73.9(3) . . ?
O5B Sm3B O1B 68.9(3) . . ?
O3SB Sm3B O1B 111.7(3) . . ?
O2SB Sm3B O1B 164.9(4) . . ?
O2B Sm3B O1B 63.2(3) . . ?
O4B Sm3B Sm2B 99.9(3) . . ?
O5B Sm3B Sm2B 37.7(2) . . ?
O3SB Sm3B Sm2B 141.5(3) . . ?
O2SB Sm3B Sm2B 145.3(3) . . ?
O2B Sm3B Sm2B 42.0(2) . . ?
O1B Sm3B Sm2B 41.2(2) . . ?
O4B Sm3B Sm1B 40.8(3) . . ?
O5B Sm3B Sm1B 96.7(2) . . ?
O3SB Sm3B Sm1B 125.3(3) . . ?
O2SB Sm3B Sm1B 124.0(3) . . ?
O2B Sm3B Sm1B 43.2(2) . . ?
O1B Sm3B Sm1B 42.36(13) . . ?
Sm2B Sm3B Sm1B 59.04(2) . . ?
C19A O7A Sm2A 149.6(10) . . ?
O7A C19A C20A 108.1(9) . . ?
O7A C19A C21A 107.6(10) . . ?
C20A C19A C21A 114.2(9) . . ?
F37A C20A F38A 108.7(11) . . ?
F37A C20A F39A 108.5(10) . . ?
F38A C20A F39A 108.1(5) . . ?
F37A C20A C19A 108.5(9) . . ?
F38A C20A C19A 113.5(8) . . ?
F39A C20A C19A 109.4(7) . . ?
F42A C21A F41A 110.9(10) . . ?
F42A C21A F40A 105.8(12) . . ?
F41A C21A F40A 109.5(10) . . ?
F42A C21A C19A 109.6(9) . . ?
F41A C21A C19A 111.1(9) . . ?
F40A C21A C19A 109.8(10) . . ?
C1A O1A Sm2A 113.4(8) . . ?
C1A O1A Sm1A 125.0(7) . . ?
Sm2A O1A Sm1A 94.6(3) . . ?
C1A O1A Sm3A 128.6(7) . . ?
Sm2A O1A Sm3A 93.0(3) . . ?
Sm1A O1A Sm3A 93.5(3) . . ?
O1A C1A C3A 109.8(10) . . ?
O1A C1A C2A 108.9(9) . . ?
C3A C1A C2A 110.7(9) . . ?
F1A C2A F3A 109.2(8) . . ?
F1A C2A F2A 107.6(5) . . ?
F3A C2A F2A 107.8(7) . . ?
F1A C2A C1A 110.1(7) . . ?
F3A C2A C1A 111.4(7) . . ?
F2A C2A C1A 110.6(7) . . ?
F6A C3A F4A 106.2(12) . . ?
F6A C3A F5A 107.0(11) . . ?
F4A C3A F5A 107.6(11) . . ?
F6A C3A C1A 113.1(11) . . ?
F4A C3A C1A 111.7(10) . . ?
F5A C3A C1A 111.0(10) . . ?
C3A F4A Sm1A 116.1(8) . . ?
C4A O2A Sm2A 105.9(9) . . ?
C4A O2A Sm1A 118.5(8) . . ?
Sm2A O2A Sm1A 94.2(4) . . ?
C4A O2A Sm3A 139.4(9) . . ?
Sm2A O2A Sm3A 95.0(3) . . ?
Sm1A O2A Sm3A 93.5(3) . . ?
O2A C4A C5A 109.6(11) . . ?
O2A C4A C6A 110.6(11) . . ?
C5A C4A C6A 112.6(11) . . ?
F8A C5A F7A 108.4(13) . . ?
F8A C5A F9A 104.2(12) . . ?
F7A C5A F9A 107.2(12) . . ?
F8A C5A C4A 114.7(12) . . ?
F7A C5A C4A 114.3(11) . . ?
F9A C5A C4A 107.4(12) . . ?
F11A C6A F10A 108.5(12) . . ?
F11A C6A F12A 104.1(12) . . ?
F10A C6A F12A 106.4(13) . . ?
F11A C6A C4A 117.6(12) . . ?
F10A C6A C4A 111.7(11) . . ?
F12A C6A C4A 107.7(12) . . ?
C6A F10A Sm1A 118.7(8) . . ?
C7A O3A Sm2A 126.5(9) . . ?
C7A O3A Sm1A 132.7(9) . . ?
Sm2A O3A Sm1A 100.7(3) . . ?
O3A C7A C8A 108.8(10) . . ?
O3A C7A C9A 107.2(11) . . ?
C8A C7A C9A 113.3(11) . . ?
F14A C8A F15A 108.4(13) . . ?
F14A C8A F13A 106.6(12) . . ?
F15A C8A F13A 105.1(12) . . ?
F14A C8A C7A 112.7(12) . . ?
F15A C8A C7A 112.0(11) . . ?
F13A C8A C7A 111.6(11) . . ?
F17A C9A F18A 105.8(13) . . ?
F17A C9A F16A 105.6(13) . . ?
F18A C9A F16A 111.5(14) . . ?
F17A C9A C7A 111.7(12) . . ?
F18A C9A C7A 110.1(12) . . ?
F16A C9A C7A 111.9(12) . . ?
C10A O4A Sm3A 140.6(10) . . ?
C10A O4A Sm1A 118.8(10) . . ?
Sm3A O4A Sm1A 99.5(4) . . ?
O4A C10A C12A 110.6(11) . . ?
O4A C10A C11A 108.4(11) . . ?
C12A C10A C11A 113.5(11) . . ?
F20A C11A F19A 107.0(12) . . ?
F20A C11A F21A 108.3(13) . . ?
F19A C11A F21A 107.5(12) . . ?
F20A C11A C10A 111.2(12) . . ?
F19A C11A C10A 112.9(12) . . ?
F21A C11A C10A 109.7(11) . . ?
F23A C12A F22A 106.4(13) . . ?
F23A C12A F24A 108.4(13) . . ?
F22A C12A F24A 109.8(14) . . ?
F23A C12A C10A 114.5(13) . . ?
F22A C12A C10A 111.2(12) . . ?
F24A C12A C10A 106.4(12) . . ?
C13A O5A Sm2A 127.0(8) . . ?
C13A O5A Sm3A 127.3(7) . . ?
Sm2A O5A Sm3A 100.5(3) . . ?
O5A C13A C14A 111.0(10) . . ?
O5A C13A C15A 109.1(10) . . ?
C14A C13A C15A 113.1(10) . . ?
F25A C14A F27A 109.7(12) . . ?
F25A C14A F26A 108.3(12) . . ?
F27A C14A F26A 105.5(12) . . ?
F25A C14A C13A 111.7(11) . . ?
F27A C14A C13A 112.4(12) . . ?
F26A C14A C13A 108.9(11) . . ?
F30A C15A F29A 111.3(12) . . ?
F30A C15A F28A 106.6(11) . . ?
F29A C15A F28A 107.7(12) . . ?
F30A C15A C13A 111.2(11) . . ?
F29A C15A C13A 110.6(11) . . ?
F28A C15A C13A 109.3(11) . . ?
C15A F28A Sm3A 109.4(8) . . ?
C16A O6A Sm2A 156.9(10) . . ?
O6A C16A C17A 111.4(12) . . ?
O6A C16A C18A 109.0(11) . . ?
C17A C16A C18A 113.0(11) . . ?
F31A C17A F32A 105.2(13) . . ?
F31A C17A F33A 105.3(13) . . ?
F32A C17A F33A 107.6(13) . . ?
F31A C17A C16A 112.6(12) . . ?
F32A C17A C16A 114.0(13) . . ?
F33A C17A C16A 111.6(13) . . ?
F34A C18A F36A 107.2(13) . . ?
F34A C18A F35A 108.7(13) . . ?
F36A C18A F35A 108.0(13) . . ?
F34A C18A C16A 112.2(12) . . ?
F36A C18A C16A 109.3(12) . . ?
F35A C18A C16A 111.3(12) . . ?
C1B O1B Sm2B 108.1(5) . . ?
C1B O1B Sm1B 122.4(3) . . ?
Sm2B O1B Sm1B 95.0(2) . . ?
C1B O1B Sm3B 134.1(5) . . ?
Sm2B O1B Sm3B 94.46(15) . . ?
Sm1B O1B Sm3B 93.64(16) . . ?
O1B C1B C3B 111.3(4) . . ?
O1B C1B C2B 109.1(4) . . ?
C3B C1B C2B 109.2(3) . . ?
F1B C2B F3B 110.6(8) . . ?
F1B C2B F2B 108.1(5) . . ?
F3B C2B F2B 110.5(9) . . ?
F1B C2B C1B 116.9(7) . . ?
F3B C2B C1B 113.5(6) . . ?
F2B C2B C1B 96.2(7) . . ?
F4B C3B F5B 111.6(9) . . ?
F4B C3B F6B 109.0(10) . . ?
F5B C3B F6B 108.3(11) . . ?
F4B C3B C1B 110.6(6) . . ?
F5B C3B C1B 111.9(7) . . ?
F6B C3B C1B 105.1(9) . . ?
C3B F4B Sm1B 122.7(7) . . ?
C4B O2B Sm2B 112.3(8) . . ?
C4B O2B Sm3B 132.4(8) . . ?
Sm2B O2B Sm3B 94.7(3) . . ?
C4B O2B Sm1B 121.6(7) . . ?
Sm2B O2B Sm1B 93.1(3) . . ?
Sm3B O2B Sm1B 93.8(3) . . ?
O2B C4B C6B 110.7(10) . . ?
O2B C4B C5B 108.9(10) . . ?
C6B C4B C5B 110.5(10) . . ?
F7B C5B F9B 108.8(12) . . ?
F7B C5B F8B 107.6(11) . . ?
F9B C5B F8B 106.2(11) . . ?
F7B C5B C4B 110.9(11) . . ?
F9B C5B C4B 112.1(11) . . ?
F8B C5B C4B 111.0(10) . . ?
F11B C6B F12B 107.4(11) . . ?
F11B C6B F10B 107.5(12) . . ?
F12B C6B F10B 105.3(11) . . ?
F11B C6B C4B 114.9(11) . . ?
F12B C6B C4B 112.0(11) . . ?
F10B C6B C4B 109.2(10) . . ?
C6B F10B Sm1B 119.3(7) . . ?
C7B O3B Sm2B 126.7(8) . . ?
C7B O3B Sm1B 132.0(9) . . ?
Sm2B O3B Sm1B 101.2(4) . . ?
O3B C7B C9B 109.8(11) . . ?
O3B C7B C8B 103.8(9) . . ?
C9B C7B C8B 113.1(9) . . ?
F14B C8B F15B 108.6(12) . . ?
F14B C8B F13B 105.3(12) . . ?
F15B C8B F13B 106.6(11) . . ?
F14B C8B C7B 109.4(9) . . ?
F15B C8B C7B 113.3(11) . . ?
F13B C8B C7B 113.2(11) . . ?
F17B C9B F16B 110.1(15) . . ?
F17B C9B F18B 107.8(14) . . ?
F16B C9B F18B 102.6(14) . . ?
F17B C9B C7B 110.0(13) . . ?
F16B C9B C7B 111.6(12) . . ?
F18B C9B C7B 114.4(14) . . ?
C13B O5B Sm2B 127.3(8) . . ?
C13B O5B Sm3B 129.6(8) . . ?
Sm2B O5B Sm3B 101.2(3) . . ?
O5B C13B C15B 110.9(10) . . ?
O5B C13B C14B 108.5(10) . . ?
C15B C13B C14B 115.7(11) . . ?
F26B C14B F25B 104.3(13) . . ?
F26B C14B F27B 108.0(13) . . ?
F25B C14B F27B 103.9(12) . . ?
F26B C14B C13B 115.0(12) . . ?
F25B C14B C13B 112.2(11) . . ?
F27B C14B C13B 112.5(12) . . ?
F30B C15B F28B 109.9(12) . . ?
F30B C15B F29B 107.5(12) . . ?
F28B C15B F29B 107.6(13) . . ?
F30B C15B C13B 112.1(12) . . ?
F28B C15B C13B 109.8(11) . . ?
F29B C15B C13B 109.8(12) . . ?
C19B O7B Sm2B 162.5(10) . . ?
O7B C19B C21B 114.5(8) . . ?
O7B C19B C20B 114.3(8) . . ?
C21B C19B C20B 126.2(8) . . ?
F37B C20B F39B 110.8(11) . . ?
F37B C20B F38B 107.6(6) . . ?
F39B C20B F38B 107.6(6) . . ?
F37B C20B C19B 100.8(8) . . ?
F39B C20B C19B 114.9(7) . . ?
F38B C20B C19B 114.9(8) . . ?
F41B C21B F42B 115.0(10) . . ?
F41B C21B F40B 107.4(5) . . ?
F42B C21B F40B 107.0(6) . . ?
F41B C21B C19B 115.3(7) . . ?
F42B C21B C19B 105.7(8) . . ?
F40B C21B C19B 105.7(8) . . ?
C10B O4B Sm3B 140.1(9) . . ?
C10B O4B Sm1B 120.7(8) . . ?
Sm3B O4B Sm1B 99.1(3) . . ?
O4B C10B C11B 106.6(10) . . ?
O4B C10B C12B 110.2(10) . . ?
C11B C10B C12B 112.0(10) . . ?
F21B C11B F19B 106.3(12) . . ?
F21B C11B F20B 106.2(11) . . ?
F19B C11B F20B 108.4(11) . . ?
F21B C11B C10B 114.0(11) . . ?
F19B C11B C10B 112.2(11) . . ?
F20B C11B C10B 109.5(11) . . ?
F24B C12B F22B 107.3(11) . . ?
F24B C12B F23B 107.5(11) . . ?
F22B C12B F23B 106.8(11) . . ?
F24B C12B C10B 112.4(11) . . ?
F22B C12B C10B 111.9(10) . . ?
F23B C12B C10B 110.6(11) . . ?
C12B F22B Sm1B 115.2(7) . . ?
C16B O6B Sm2B 168.2(10) . . ?
O6B C16B C18B 120.8(7) . . ?
O6B C16B C17B 105.7(8) . . ?
C18B C16B C17B 119.2(6) . . ?
F31B C17B F33B 103.8(13) . . ?
F31B C17B F32B 108.3(14) . . ?
F33B C17B F32B 102.2(13) . . ?
F31B C17B C16B 112.3(8) . . ?
F33B C17B C16B 116.2(11) . . ?
F32B C17B C16B 113.1(11) . . ?
F34B C18B F36B 108.1(6) . . ?
F34B C18B F35B 112.7(10) . . ?
F36B C18B F35B 108.2(6) . . ?
F34B C18B C16B 106.5(8) . . ?
F36B C18B C16B 106.9(9) . . ?
F35B C18B C16B 114.2(6) . . ?
C1SB O1SB C4SB 107.6(11) . . ?
C1SB O1SB Sm1B 125.0(8) . . ?
C4SB O1SB Sm1B 127.3(9) . . ?
O1SB C1SB C2SB 107.8(12) . . ?
C3SB C2SB C1SB 103.9(13) . . ?
C4SB C3SB C2SB 110.1(13) . . ?
C3SB C4SB O1SB 104.1(12) . . ?
C1SA O1SA C4SA 110.1(11) . . ?
C1SA O1SA Sm1A 124.9(7) . . ?
C4SA O1SA Sm1A 124.0(10) . . ?
O1SA C1SA C2SA 108.1(9) . . ?
C1SA C2SA C3SA 98.5(8) . . ?
C4SA C3SA C2SA 106.7(10) . . ?
C3SA C4SA O1SA 102.1(12) . . ?
C5SA O2SA C8SA 104.2(12) . . ?
C5SA O2SA Sm3A 121.7(9) . . ?
C8SA O2SA Sm3A 134.0(10) . . ?
O2SA C5SA C6SA 106.9(12) . . ?
C5SA C6SA C7SA 102.1(11) . . ?
C8SA C7SA C6SA 108.6(11) . . ?
C7SA C8SA O2SA 102.1(11) . . ?
C5SB O2SB C8SB 108.2(13) . . ?
C5SB O2SB Sm3B 127.1(11) . . ?
C8SB O2SB Sm3B 123.4(10) . . ?
O2SB C5SB C6SB 107.0(15) . . ?
C5SB C6SB C7SB 98.2(16) . . ?
C8SB C7SB C6SB 104.0(16) . . ?
C7SB C8SB O2SB 100.6(14) . . ?
C9SB O3SB C12Z 105.9(11) . . ?
C9SB O3SB Sm3B 122.6(7) . . ?
C12Z O3SB Sm3B 130.8(10) . . ?
O3SB C9SB C10Z 108.6(8) . . ?
C11Z C10Z C9SB 102.8(8) . . ?
C12Z C11Z C10Z 108.9(13) . . ?
C11Z C12Z O3SB 101.3(13) . . ?
C10Q O3SA C11Q 115.8(9) . . ?
C10Q O3SA Sm3A 122.4(6) . . ?
C11Q O3SA Sm3A 121.5(7) . . ?
O3SA C10Q C9SA 107.2(5) . . ?
O3SA C11Q C12Q 112.3(14) . . ?

_refine_diff_density_max         1.920
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_yeucf3
_database_code_depnum_ccdc_archive 'CCDC 1437395'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H27 Eu2 F42 O11 Y'
_chemical_formula_weight         1742.33

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'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 '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'

_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                   13.17185(19)
_cell_length_b                   16.6717(2)
_cell_length_c                   23.4167(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.8369(14)
_cell_angle_gamma                90
_cell_volume                     5139.60(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43118
_cell_measurement_theta_min      2.9942
_cell_measurement_theta_max      32.6706

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.733
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125864
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10094
_reflns_number_gt                8644
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_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)+(0.0400P)²+12.2300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10094
_refine_ls_number_parameters     787
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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
Y1 Y 0.37617(3) 0.75360(2) 0.64975(2) 0.01806(8) Uani 1 1 d . . . . .
Eu1 Eu 0.29918(2) 0.71057(2) 0.50114(2) 0.01980(5) Uani 1 1 d . . . . .
Eu2 Eu 0.10281(2) 0.76320(2) 0.61414(2) 0.02133(5) Uani 1 1 d . . . . .
O1 O 0.4408(2) 0.66837(17) 0.70724(12) 0.0297(7) Uani 1 1 d . . . . .
C1 C 0.5077(3) 0.6454(3) 0.74973(19) 0.0343(11) Uani 1 1 d . . . . .
H1A H 0.5151 0.6917 0.7767 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4679(5) 0.5764(4) 0.7832(3) 0.0661(16) Uani 1 1 d . U . . .
F1 F 0.3858(3) 0.5977(3) 0.81116(16) 0.0934(13) Uani 1 1 d . . . . .
F2 F 0.4356(4) 0.5166(3) 0.7493(2) 0.0994(8) Uani 1 1 d . U . . .
F3 F 0.5340(3) 0.5466(3) 0.82087(17) 0.0977(14) Uani 1 1 d . . . . .
C3 C 0.6111(4) 0.6296(3) 0.7266(2) 0.0488(14) Uani 1 1 d . . . . .
F4 F 0.6137(3) 0.5639(3) 0.69438(17) 0.0990(14) Uani 1 1 d . U . . .
F5 F 0.6380(2) 0.6892(3) 0.69180(15) 0.0695(11) Uani 1 1 d . . . . .
F6 F 0.6838(2) 0.6203(3) 0.76559(16) 0.0904(14) Uani 1 1 d . . . . .
O2 O 0.4600(2) 0.85626(17) 0.67568(12) 0.0288(7) Uani 1 1 d . . . . .
C4 C 0.4965(3) 0.9202(2) 0.70654(19) 0.0310(10) Uani 1 1 d . . . . .
H4A H 0.4371 0.9536 0.7175 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5503(4) 0.8920(3) 0.7610(2) 0.0502(14) Uani 1 1 d . . . . .
F7 F 0.4885(3) 0.8454(2) 0.79059(14) 0.0769(12) Uani 1 1 d . . . . .
F8 F 0.6322(3) 0.8487(2) 0.75139(16) 0.0881(12) Uani 1 1 d . . . . .
F9 F 0.5785(3) 0.9516(2) 0.79613(13) 0.0698(10) Uani 1 1 d . . . . .
C6 C 0.5639(4) 0.9718(3) 0.6710(3) 0.0515(15) Uani 1 1 d . . . . .
F10 F 0.6398(2) 0.9316(3) 0.64885(18) 0.0852(13) Uani 1 1 d . . . . .
F11 F 0.6052(3) 1.0335(2) 0.70026(17) 0.0865(12) Uani 1 1 d . . . . .
F12 F 0.5105(3) 1.00372(19) 0.62670(14) 0.0629(10) Uani 1 1 d . . . . .
O3 O 0.4551(2) 0.73772(17) 0.56536(12) 0.0234(6) Uani 1 1 d . . . . .
C7 C 0.5566(3) 0.7441(2) 0.55445(19) 0.0267(10) Uani 1 1 d . . . . .
H7A H 0.5946 0.7527 0.5916 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5774(3) 0.8150(3) 0.5158(2) 0.0379(12) Uani 1 1 d . . . . .
F13 F 0.5331(2) 0.88059(17) 0.53483(15) 0.0547(9) Uani 1 1 d . . . . .
F14 F 0.5411(3) 0.8032(2) 0.46314(13) 0.0651(10) Uani 1 1 d . . . . .
F15 F 0.6770(2) 0.83033(19) 0.51238(15) 0.0577(9) Uani 1 1 d . . . . .
C9 C 0.5936(3) 0.6662(3) 0.5285(2) 0.0443(13) Uani 1 1 d . . . . .
F16 F 0.5313(3) 0.6400(2) 0.48702(14) 0.0651(9) Uani 1 1 d . . . . .
F17 F 0.5994(2) 0.6089(2) 0.56887(17) 0.0709(11) Uani 1 1 d . . . . .
F18 F 0.6866(2) 0.6720(2) 0.50686(17) 0.0736(11) Uani 1 1 d . . . . .
O4 O 0.2285(2) 0.75820(17) 0.69809(12) 0.0243(7) Uani 1 1 d . . . . .
C10 C 0.2213(4) 0.7513(3) 0.75633(18) 0.0302(11) Uani 1 1 d . . . . .
H10A H 0.2913 0.7439 0.7732 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1787(4) 0.8276(3) 0.7800(2) 0.0634(17) Uani 1 1 d D . . . .
F19 F 0.0891(4) 0.8475(4) 0.7409(3) 0.0578(6) Uani 0.549(4) 1 d D U P A 1
F20 F 0.2328(6) 0.8942(4) 0.7761(3) 0.0638(13) Uani 0.549(4) 1 d D U P A 1
F21 F 0.1298(6) 0.8273(4) 0.8294(2) 0.0746(18) Uani 0.549(4) 1 d D U P A 1
F19' F 0.0930(5) 0.8453(4) 0.7718(3) 0.0578(6) Uani 0.451(4) 1 d D U P A 2
F20' F 0.2502(6) 0.8821(4) 0.7685(3) 0.0638(13) Uani 0.451(4) 1 d D U P A 2
F21' F 0.1991(6) 0.8161(5) 0.8409(3) 0.0746(18) Uani 0.451(4) 1 d D U P A 2
C12 C 0.1581(4) 0.6786(3) 0.77211(19) 0.0382(12) Uani 1 1 d . . . . .
F22 F 0.1542(3) 0.6674(2) 0.82828(12) 0.0639(10) Uani 1 1 d . . . . .
F23 F 0.0624(2) 0.6849(2) 0.75192(14) 0.0533(8) Uani 1 1 d . . . . .
F24 F 0.1943(2) 0.61154(17) 0.74994(12) 0.0496(8) Uani 1 1 d . . . . .
O5 O 0.3615(2) 0.7273(2) 0.39403(13) 0.0392(8) Uani 1 1 d . . . . .
O6 O 0.2450(3) 0.59816(19) 0.42549(14) 0.0437(9) Uani 1 1 d . . . . .
C13 C 0.3798(5) 0.7991(4) 0.3630(2) 0.0589(17) Uani 1 1 d . . . . .
H13A H 0.4385 0.7914 0.3389 0.088 Uiso 1 1 calc R U . . .
H13B H 0.3938 0.8432 0.3899 0.088 Uiso 1 1 calc R U . . .
H13C H 0.3199 0.8123 0.3389 0.088 Uiso 1 1 calc R U . . .
C14 C 0.3374(5) 0.6638(5) 0.3548(2) 0.072(2) Uani 1 1 d . . . . .
H14A H 0.3937 0.6570 0.3282 0.087 Uiso 1 1 calc R U . . .
H14B H 0.2754 0.6778 0.3320 0.087 Uiso 1 1 calc R U . . .
C15 C 0.3212(5) 0.5889(4) 0.3850(3) 0.0653(18) Uani 1 1 d . . . . .
H15A H 0.3007 0.5466 0.3572 0.078 Uiso 1 1 calc R U . . .
H15B H 0.3853 0.5719 0.4046 0.078 Uiso 1 1 calc R U . . .
C16 C 0.1880(4) 0.5265(3) 0.4337(2) 0.0522(15) Uani 1 1 d . . . . .
H16A H 0.1513 0.5123 0.3980 0.078 Uiso 1 1 calc R U . . .
H16B H 0.1392 0.5351 0.4639 0.078 Uiso 1 1 calc R U . . .
H16C H 0.2342 0.4828 0.4449 0.078 Uiso 1 1 calc R U . . .
O7 O -0.0453(3) 0.8698(2) 0.60972(17) 0.0515(10) Uani 1 1 d D . . . .
O8 O -0.0751(3) 0.7246(2) 0.65876(15) 0.0424(9) Uani 1 1 d D . . . .
C17 C -0.0739(4) 0.9263(3) 0.5674(2) 0.0543(15) Uani 1 1 d . . . . .
H17A H -0.0884 0.9778 0.5855 0.082 Uiso 1 1 calc R U . . .
H17B H -0.1347 0.9073 0.5463 0.082 Uiso 1 1 calc R U . . .
H17C H -0.0183 0.9331 0.5409 0.082 Uiso 1 1 calc R U . . .
C18 C -0.1393(8) 0.8479(7) 0.6348(5) 0.054(2) Uani 0.426(7) 1 d D . P B 1
H18A H -0.1846 0.8221 0.6057 0.065 Uiso 0.426(7) 1 calc R U P B 1
H18B H -0.1737 0.8965 0.6489 0.065 Uiso 0.426(7) 1 calc R U P B 1
C19 C -0.1187(9) 0.7902(6) 0.6841(5) 0.043(2) Uani 0.426(7) 1 d D . P B 1
H19A H -0.0718 0.8142 0.7132 0.051 Uiso 0.426(7) 1 calc R U P B 1
H19B H -0.1826 0.7750 0.7025 0.051 Uiso 0.426(7) 1 calc R U P B 1
C18' C -0.1044(7) 0.8688(5) 0.6596(4) 0.054(2) Uani 0.574(7) 1 d D . P B 2
H18C H -0.1547 0.9129 0.6591 0.065 Uiso 0.574(7) 1 calc R U P B 2
H18D H -0.0609 0.8729 0.6948 0.065 Uiso 0.574(7) 1 calc R U P B 2
C19' C -0.1565(6) 0.7866(5) 0.6551(4) 0.043(2) Uani 0.574(7) 1 d D . P B 2
H19C H -0.2040 0.7796 0.6867 0.051 Uiso 0.574(7) 1 calc R U P B 2
H19D H -0.1954 0.7820 0.6184 0.051 Uiso 0.574(7) 1 calc R U P B 2
C20 C -0.1258(4) 0.6510(3) 0.6632(3) 0.071(2) Uani 1 1 d . . . . .
H20A H -0.1509 0.6451 0.7019 0.106 Uiso 1 1 calc R U . . .
H20B H -0.0788 0.6072 0.6553 0.106 Uiso 1 1 calc R U . . .
H20C H -0.1832 0.6495 0.6356 0.106 Uiso 1 1 calc R U . . .
O9 O 0.1139(2) 0.72519(18) 0.51246(12) 0.0274(7) Uani 1 1 d . . . . .
C21 C 0.0437(3) 0.7106(3) 0.46823(18) 0.0292(10) Uani 1 1 d . . . . .
H21A H 0.0705 0.6632 0.4473 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0419(4) 0.7772(3) 0.4264(2) 0.0416(13) Uani 1 1 d . . . . .
F25 F 0.0056(3) 0.84692(19) 0.45005(14) 0.0583(9) Uani 1 1 d . . . . .
F26 F -0.0181(3) 0.7648(2) 0.38088(12) 0.0551(9) Uani 1 1 d . . . . .
F27 F 0.1334(3) 0.7975(2) 0.41014(14) 0.0676(10) Uani 1 1 d . . . . .
C23 C -0.0561(4) 0.6852(3) 0.4889(2) 0.0421(13) Uani 1 1 d . . . . .
F28 F -0.1263(2) 0.6739(2) 0.44946(13) 0.0619(10) Uani 1 1 d . . . . .
F29 F -0.0935(3) 0.7420(2) 0.52476(16) 0.0695(11) Uani 1 1 d . . . . .
F30 F -0.0521(3) 0.6214(2) 0.52108(17) 0.0823(12) Uani 1 1 d . . . . .
O10 O 0.26897(19) 0.82477(15) 0.58424(11) 0.0205(6) Uani 1 1 d . . . . .
C24 C 0.2957(3) 0.9042(2) 0.57351(17) 0.0234(9) Uani 1 1 d . . . . .
H24A H 0.3702 0.9108 0.5817 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2384(3) 0.9613(2) 0.6116(2) 0.0295(10) Uani 1 1 d . . . . .
F31 F 0.2404(3) 1.03640(16) 0.59470(14) 0.0599(9) Uani 1 1 d . . . . .
F32 F 0.2754(2) 0.95928(17) 0.66538(11) 0.0422(7) Uani 1 1 d . . . . .
F33 F 0.14032(19) 0.93912(19) 0.61593(13) 0.0519(8) Uani 1 1 d . . . . .
C26 C 0.2731(4) 0.9245(3) 0.5110(2) 0.0353(11) Uani 1 1 d . . . . .
F34 F 0.3165(2) 0.99260(16) 0.49497(12) 0.0501(8) Uani 1 1 d . . . . .
F35 F 0.1749(2) 0.92990(17) 0.49767(12) 0.0437(7) Uani 1 1 d . . . . .
F36 F 0.3114(2) 0.86639(15) 0.47749(10) 0.0360(6) Uani 1 1 d . . . . .
O11 O 0.26954(19) 0.66032(15) 0.60097(11) 0.0192(6) Uani 1 1 d . . . . .
C27 C 0.2659(3) 0.5825(2) 0.62128(17) 0.0219(9) Uani 1 1 d . . . . .
H27A H 0.2877 0.5831 0.6626 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1587(3) 0.5488(2) 0.61649(19) 0.0287(10) Uani 1 1 d . . . . .
F37 F 0.1445(2) 0.48496(15) 0.64859(12) 0.0420(7) Uani 1 1 d . . . . .
F38 F 0.1289(2) 0.53128(16) 0.56282(11) 0.0419(7) Uani 1 1 d . . . . .
F39 F 0.09191(17) 0.60534(14) 0.63415(11) 0.0317(6) Uani 1 1 d . . . . .
C29 C 0.3396(3) 0.5287(2) 0.58918(18) 0.0268(10) Uani 1 1 d . . . . .
F40 F 0.34025(19) 0.54808(15) 0.53297(10) 0.0327(6) Uani 1 1 d . . . . .
F41 F 0.3167(2) 0.45156(15) 0.59144(12) 0.0444(7) Uani 1 1 d . . . . .
F42 F 0.43383(19) 0.53757(18) 0.60891(12) 0.0433(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.115(3) . ?
Y1 O1 2.117(3) . ?
Y1 O3 2.277(3) . ?
Y1 O4 2.283(3) . ?
Y1 O11 2.365(3) . ?
Y1 O10 2.370(3) . ?
Y1 Eu1 3.6644(4) . ?
Y1 Eu2 3.6733(4) . ?
Eu1 O9 2.475(3) . ?
Eu1 O11 2.525(3) . ?
Eu1 O3 2.546(3) . ?
Eu1 O6 2.661(3) . ?
Eu1 F36 2.662(2) . ?
Eu1 O5 2.678(3) . ?
Eu1 O10 2.760(3) . ?
Eu1 F40 2.857(2) . ?
Eu1 Eu2 3.8602(3) . ?
Eu2 O9 2.473(3) . ?
Eu2 O4 2.530(3) . ?
Eu2 O10 2.536(3) . ?
Eu2 O7 2.638(3) . ?
Eu2 O8 2.674(3) . ?
Eu2 F39 2.678(2) . ?
Eu2 O11 2.811(3) . ?
Eu2 F33 2.974(3) . ?
O1 C1 1.363(5) . ?
C1 C2 1.496(7) . ?
C1 C3 1.505(7) . ?
C1 H1A 1.0000 . ?
C2 F3 1.318(6) . ?
C2 F1 1.329(8) . ?
C2 F2 1.335(8) . ?
C3 F6 1.311(6) . ?
C3 F4 1.330(7) . ?
C3 F5 1.340(7) . ?
O2 C4 1.367(5) . ?
C4 C6 1.506(7) . ?
C4 C5 1.514(6) . ?
C4 H4A 1.0000 . ?
C5 F8 1.324(6) . ?
C5 F7 1.335(7) . ?
C5 F9 1.336(6) . ?
C6 F10 1.324(7) . ?
C6 F11 1.341(6) . ?
C6 F12 1.344(6) . ?
O3 C7 1.374(5) . ?
C7 C8 1.517(7) . ?
C7 C9 1.520(7) . ?
C7 H7A 1.0000 . ?
C8 F13 1.323(6) . ?
C8 F14 1.324(6) . ?
C8 F15 1.342(5) . ?
C9 F16 1.325(6) . ?
C9 F17 1.344(6) . ?
C9 F18 1.344(5) . ?
O4 C10 1.375(5) . ?
C10 C11 1.503(7) . ?
C10 C12 1.522(7) . ?
C10 H10A 1.0000 . ?
C11 F19' 1.177(7) . ?
C11 F20 1.325(8) . ?
C11 F21 1.341(7) . ?
C11 F20' 1.343(8) . ?
C11 F21' 1.454(8) . ?
C11 F19 1.506(7) . ?
C12 F24 1.328(6) . ?
C12 F22 1.331(5) . ?
C12 F23 1.336(6) . ?
O5 C13 1.426(7) . ?
O5 C14 1.430(7) . ?
O6 C15 1.412(7) . ?
O6 C16 1.428(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.453(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7 C17 1.410(6) . ?
O7 C18' 1.425(9) . ?
O7 C18 1.435(11) . ?
O8 C19 1.378(10) . ?
O8 C20 1.403(6) . ?
O8 C19' 1.490(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.521(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18' C19' 1.535(11) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O9 C21 1.388(5) . ?
C21 C23 1.476(6) . ?
C21 C22 1.480(7) . ?
C21 H21A 1.0000 . ?
C22 F27 1.320(6) . ?
C22 F26 1.323(5) . ?
C22 F25 1.380(6) . ?
C23 F28 1.299(5) . ?
C23 F30 1.305(6) . ?
C23 F29 1.367(6) . ?
O10 C24 1.395(5) . ?
C24 C25 1.522(6) . ?
C24 C26 1.522(6) . ?
C24 H24A 1.0000 . ?
C25 F31 1.313(5) . ?
C25 F32 1.336(5) . ?
C25 F33 1.351(5) . ?
C26 F35 1.324(5) . ?
C26 F34 1.330(5) . ?
C26 F36 1.355(5) . ?
O11 C27 1.383(5) . ?
C27 C28 1.520(6) . ?
C27 C29 1.537(6) . ?
C27 H27A 1.0000 . ?
C28 F37 1.320(5) . ?
C28 F38 1.337(5) . ?
C28 F39 1.362(5) . ?
C29 F42 1.318(5) . ?
C29 F41 1.323(5) . ?
C29 F40 1.356(5) . ?

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 Y1 O1 99.51(11) . . ?
O2 Y1 O3 95.43(11) . . ?
O1 Y1 O3 106.76(11) . . ?
O2 Y1 O4 106.00(11) . . ?
O1 Y1 O4 92.23(11) . . ?
O3 Y1 O4 148.63(10) . . ?
O2 Y1 O11 165.27(10) . . ?
O1 Y1 O11 94.95(10) . . ?
O3 Y1 O11 77.57(9) . . ?
O4 Y1 O11 76.07(9) . . ?
O2 Y1 O10 94.32(10) . . ?
O1 Y1 O10 165.17(10) . . ?
O3 Y1 O10 77.02(9) . . ?
O4 Y1 O10 78.74(9) . . ?
O11 Y1 O10 71.59(9) . . ?
O2 Y1 Eu1 123.85(8) . . ?
O1 Y1 Eu1 124.46(8) . . ?
O3 Y1 Eu1 43.38(7) . . ?
O4 Y1 Eu1 105.26(7) . . ?
O11 Y1 Eu1 43.16(6) . . ?
O10 Y1 Eu1 48.87(6) . . ?
O2 Y1 Eu2 121.91(8) . . ?
O1 Y1 Eu2 123.01(8) . . ?
O3 Y1 Eu2 106.21(7) . . ?
O4 Y1 Eu2 42.82(7) . . ?
O11 Y1 Eu2 49.94(6) . . ?
O10 Y1 Eu2 43.27(6) . . ?
Eu1 Y1 Eu2 63.482(7) . . ?
O9 Eu1 O11 75.60(9) . . ?
O9 Eu1 O3 134.29(9) . . ?
O11 Eu1 O3 70.00(8) . . ?
O9 Eu1 O6 84.04(11) . . ?
O11 Eu1 O6 109.67(9) . . ?
O3 Eu1 O6 135.44(10) . . ?
O9 Eu1 F36 89.58(9) . . ?
O11 Eu1 F36 121.90(8) . . ?
O3 Eu1 F36 84.05(8) . . ?
O6 Eu1 F36 124.44(9) . . ?
O9 Eu1 O5 115.00(10) . . ?
O11 Eu1 O5 164.26(10) . . ?
O3 Eu1 O5 105.62(9) . . ?
O6 Eu1 O5 62.19(11) . . ?
F36 Eu1 O5 71.41(10) . . ?
O9 Eu1 O10 72.04(9) . . ?
O11 Eu1 O10 63.01(8) . . ?
O3 Eu1 O10 65.97(8) . . ?
O6 Eu1 O10 156.00(10) . . ?
F36 Eu1 O10 58.98(8) . . ?
O5 Eu1 O10 130.08(9) . . ?
O9 Eu1 F40 104.15(9) . . ?
O11 Eu1 F40 58.50(7) . . ?
O3 Eu1 F40 82.66(8) . . ?
O6 Eu1 F40 63.28(9) . . ?
F36 Eu1 F40 165.34(8) . . ?
O5 Eu1 F40 106.37(9) . . ?
O10 Eu1 F40 120.03(7) . . ?
O9 Eu1 Y1 97.05(7) . . ?
O11 Eu1 Y1 39.83(6) . . ?
O3 Eu1 Y1 37.90(6) . . ?
O6 Eu1 Y1 146.14(7) . . ?
F36 Eu1 Y1 89.41(5) . . ?
O5 Eu1 Y1 141.74(7) . . ?
O10 Eu1 Y1 40.29(5) . . ?
F40 Eu1 Y1 83.89(5) . . ?
O9 Eu1 Eu2 38.70(7) . . ?
O11 Eu1 Eu2 46.68(6) . . ?
O3 Eu1 Eu2 95.74(6) . . ?
O6 Eu1 Eu2 116.43(8) . . ?
F36 Eu1 Eu2 88.12(6) . . ?
O5 Eu1 Eu2 148.25(7) . . ?
O10 Eu1 Eu2 40.98(5) . . ?
F40 Eu1 Eu2 99.33(5) . . ?
Y1 Eu1 Eu2 58.371(7) . . ?
O9 Eu2 O4 133.01(9) . . ?
O9 Eu2 O10 76.09(9) . . ?
O4 Eu2 O10 71.28(9) . . ?
O9 Eu2 O7 101.61(11) . . ?
O4 Eu2 O7 121.14(11) . . ?
O10 Eu2 O7 111.10(10) . . ?
O9 Eu2 O8 113.22(10) . . ?
O4 Eu2 O8 104.37(10) . . ?
O10 Eu2 O8 168.47(10) . . ?
O7 Eu2 O8 61.40(11) . . ?
O9 Eu2 F39 85.51(9) . . ?
O4 Eu2 F39 82.48(8) . . ?
O10 Eu2 F39 119.84(8) . . ?
O7 Eu2 F39 128.69(9) . . ?
O8 Eu2 F39 69.07(9) . . ?
O9 Eu2 O11 70.57(8) . . ?
O4 Eu2 O11 64.61(8) . . ?
O10 Eu2 O11 62.13(8) . . ?
O7 Eu2 O11 170.34(10) . . ?
O8 Eu2 O11 126.40(9) . . ?
F39 Eu2 O11 57.73(7) . . ?
O9 Eu2 F33 104.56(9) . . ?
O4 Eu2 F33 85.26(8) . . ?
O10 Eu2 F33 57.34(8) . . ?
O7 Eu2 F33 57.23(9) . . ?
O8 Eu2 F33 112.26(9) . . ?
F39 Eu2 F33 167.55(8) . . ?
O11 Eu2 F33 118.24(7) . . ?
O9 Eu2 Y1 96.87(6) . . ?
O4 Eu2 Y1 37.83(6) . . ?
O10 Eu2 Y1 39.83(6) . . ?
O7 Eu2 Y1 139.15(8) . . ?
O8 Eu2 Y1 139.96(8) . . ?
F39 Eu2 Y1 88.58(5) . . ?
O11 Eu2 Y1 40.08(5) . . ?
F33 Eu2 Y1 83.03(5) . . ?
O9 Eu2 Eu1 38.74(6) . . ?
O4 Eu2 Eu1 95.11(6) . . ?
O10 Eu2 Eu1 45.54(6) . . ?
O7 Eu2 Eu1 129.57(8) . . ?
O8 Eu2 Eu1 145.88(8) . . ?
F39 Eu2 Eu1 86.41(5) . . ?
O11 Eu2 Eu1 40.81(5) . . ?
F33 Eu2 Eu1 96.84(5) . . ?
Y1 Eu2 Eu1 58.147(7) . . ?
C1 O1 Y1 152.9(3) . . ?
O1 C1 C2 111.7(4) . . ?
O1 C1 C3 111.0(4) . . ?
C2 C1 C3 113.0(5) . . ?
O1 C1 H1A 106.9 . . ?
C2 C1 H1A 106.9 . . ?
C3 C1 H1A 106.9 . . ?
F3 C2 F1 107.6(5) . . ?
F3 C2 F2 107.9(5) . . ?
F1 C2 F2 104.1(5) . . ?
F3 C2 C1 113.9(5) . . ?
F1 C2 C1 111.0(5) . . ?
F2 C2 C1 111.9(5) . . ?
F6 C3 F4 105.4(5) . . ?
F6 C3 F5 108.0(5) . . ?
F4 C3 F5 104.7(5) . . ?
F6 C3 C1 114.8(4) . . ?
F4 C3 C1 112.9(5) . . ?
F5 C3 C1 110.4(4) . . ?
C4 O2 Y1 162.7(3) . . ?
O2 C4 C6 110.9(4) . . ?
O2 C4 C5 110.5(4) . . ?
C6 C4 C5 112.0(4) . . ?
O2 C4 H4A 107.7 . . ?
C6 C4 H4A 107.7 . . ?
C5 C4 H4A 107.7 . . ?
F8 C5 F7 106.5(5) . . ?
F8 C5 F9 107.4(4) . . ?
F7 C5 F9 106.0(4) . . ?
F8 C5 C4 112.9(4) . . ?
F7 C5 C4 110.0(4) . . ?
F9 C5 C4 113.6(4) . . ?
F10 C6 F11 106.8(5) . . ?
F10 C6 F12 106.3(5) . . ?
F11 C6 F12 106.5(4) . . ?
F10 C6 C4 113.2(5) . . ?
F11 C6 C4 113.1(5) . . ?
F12 C6 C4 110.5(4) . . ?
C7 O3 Y1 128.8(2) . . ?
C7 O3 Eu1 132.5(2) . . ?
Y1 O3 Eu1 98.71(10) . . ?
O3 C7 C8 111.5(3) . . ?
O3 C7 C9 109.5(3) . . ?
C8 C7 C9 111.1(4) . . ?
O3 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
C9 C7 H7A 108.2 . . ?
F13 C8 F14 106.6(4) . . ?
F13 C8 F15 107.7(4) . . ?
F14 C8 F15 107.2(4) . . ?
F13 C8 C7 110.7(4) . . ?
F14 C8 C7 112.0(4) . . ?
F15 C8 C7 112.3(4) . . ?
F16 C9 F17 107.5(4) . . ?
F16 C9 F18 107.3(4) . . ?
F17 C9 F18 106.5(4) . . ?
F16 C9 C7 112.1(4) . . ?
F17 C9 C7 109.8(4) . . ?
F18 C9 C7 113.4(4) . . ?
C10 O4 Y1 125.2(3) . . ?
C10 O4 Eu2 135.1(3) . . ?
Y1 O4 Eu2 99.35(10) . . ?
O4 C10 C11 109.5(4) . . ?
O4 C10 C12 111.3(3) . . ?
C11 C10 C12 111.8(4) . . ?
O4 C10 H10A 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C12 C10 H10A 108.0 . . ?
F20 C11 F21 109.7(5) . . ?
F19' C11 F20' 118.1(7) . . ?
F19' C11 F21' 109.9(6) . . ?
F20' C11 F21' 100.2(5) . . ?
F19' C11 C10 121.3(6) . . ?
F20 C11 C10 118.4(5) . . ?
F21 C11 C10 120.7(5) . . ?
F20' C11 C10 103.1(5) . . ?
F21' C11 C10 101.0(5) . . ?
F20 C11 F19 100.7(5) . . ?
F21 C11 F19 97.8(5) . . ?
C10 C11 F19 104.9(4) . . ?
F24 C12 F22 107.1(4) . . ?
F24 C12 F23 105.9(4) . . ?
F22 C12 F23 107.2(4) . . ?
F24 C12 C10 111.7(4) . . ?
F22 C12 C10 112.9(4) . . ?
F23 C12 C10 111.6(4) . . ?
C13 O5 C14 109.4(4) . . ?
C13 O5 Eu1 128.8(3) . . ?
C14 O5 Eu1 117.1(3) . . ?
C15 O6 C16 112.8(4) . . ?
C15 O6 Eu1 110.1(3) . . ?
C16 O6 Eu1 129.1(3) . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 110.9(5) . . ?
O5 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
O6 C15 C14 110.6(5) . . ?
O6 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O7 C18' 116.3(5) . . ?
C17 O7 C18 104.1(6) . . ?
C17 O7 Eu2 131.2(3) . . ?
C18' O7 Eu2 112.5(4) . . ?
C18 O7 Eu2 117.3(5) . . ?
C19 O8 C20 117.1(6) . . ?
C20 O8 C19' 105.5(4) . . ?
C19 O8 Eu2 111.1(5) . . ?
C20 O8 Eu2 131.7(3) . . ?
C19' O8 Eu2 116.7(4) . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 C19 109.7(9) . . ?
O7 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
O7 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O8 C19 C18 103.9(8) . . ?
O8 C19 H19A 111.0 . . ?
C18 C19 H19A 111.0 . . ?
O8 C19 H19B 111.0 . . ?
C18 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
O7 C18' C19' 102.1(6) . . ?
O7 C18' H18C 111.4 . . ?
C19' C18' H18C 111.4 . . ?
O7 C18' H18D 111.4 . . ?
C19' C18' H18D 111.4 . . ?
H18C C18' H18D 109.2 . . ?
O8 C19' C18' 107.2(6) . . ?
O8 C19' H19C 110.3 . . ?
C18' C19' H19C 110.3 . . ?
O8 C19' H19D 110.3 . . ?
C18' C19' H19D 110.3 . . ?
H19C C19' H19D 108.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O9 Eu2 134.8(2) . . ?
C21 O9 Eu1 122.6(2) . . ?
Eu2 O9 Eu1 102.56(10) . . ?
O9 C21 C23 112.6(4) . . ?
O9 C21 C22 111.0(4) . . ?
C23 C21 C22 115.9(4) . . ?
O9 C21 H21A 105.4 . . ?
C23 C21 H21A 105.4 . . ?
C22 C21 H21A 105.4 . . ?
F27 C22 F26 109.5(4) . . ?
F27 C22 F25 103.3(4) . . ?
F26 C22 F25 104.5(4) . . ?
F27 C22 C21 112.9(4) . . ?
F26 C22 C21 114.4(4) . . ?
F25 C22 C21 111.4(4) . . ?
F28 C23 F30 107.8(4) . . ?
F28 C23 F29 106.0(4) . . ?
F30 C23 F29 102.6(4) . . ?
F28 C23 C21 115.4(4) . . ?
F30 C23 C21 113.8(4) . . ?
F29 C23 C21 110.2(4) . . ?
C24 O10 Y1 116.3(2) . . ?
C24 O10 Eu2 131.2(2) . . ?
Y1 O10 Eu2 96.90(9) . . ?
C24 O10 Eu1 119.0(2) . . ?
Y1 O10 Eu1 90.84(8) . . ?
Eu2 O10 Eu1 93.48(8) . . ?
O10 C24 C25 110.8(3) . . ?
O10 C24 C26 110.0(3) . . ?
C25 C24 C26 109.8(3) . . ?
O10 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C26 C24 H24A 108.7 . . ?
F31 C25 F32 107.4(4) . . ?
F31 C25 F33 108.2(4) . . ?
F32 C25 F33 104.1(4) . . ?
F31 C25 C24 113.9(4) . . ?
F32 C25 C24 111.4(3) . . ?
F33 C25 C24 111.4(3) . . ?
C25 F33 Eu2 115.3(2) . . ?
F35 C26 F34 107.5(4) . . ?
F35 C26 F36 106.9(4) . . ?
F34 C26 F36 106.0(4) . . ?
F35 C26 C24 113.7(4) . . ?
F34 C26 C24 112.9(4) . . ?
F36 C26 C24 109.5(3) . . ?
C26 F36 Eu1 123.5(2) . . ?
C27 O11 Y1 118.5(2) . . ?
C27 O11 Eu1 129.6(2) . . ?
Y1 O11 Eu1 97.01(9) . . ?
C27 O11 Eu2 119.9(2) . . ?
Y1 O11 Eu2 89.99(8) . . ?
Eu1 O11 Eu2 92.51(8) . . ?
O11 C27 C28 111.3(3) . . ?
O11 C27 C29 110.5(3) . . ?
C28 C27 C29 110.4(3) . . ?
O11 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
C29 C27 H27A 108.2 . . ?
F37 C28 F38 108.4(3) . . ?
F37 C28 F39 106.3(3) . . ?
F38 C28 F39 105.3(3) . . ?
F37 C28 C27 113.8(3) . . ?
F38 C28 C27 113.2(4) . . ?
F39 C28 C27 109.2(3) . . ?
C28 F39 Eu2 126.0(2) . . ?
F42 C29 F41 108.0(3) . . ?
F42 C29 F40 106.2(3) . . ?
F41 C29 F40 106.2(3) . . ?
F42 C29 C27 111.5(3) . . ?
F41 C29 C27 113.5(3) . . ?
F40 C29 C27 111.1(3) . . ?
C29 F40 Eu1 118.2(2) . . ?

_refine_diff_density_max         1.609
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.136

