# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_lwz07

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H40 Cl4 Eu F9 O15'
_chemical_formula_sum            'C41 H40 Cl4 Eu F9 O15'
_chemical_formula_weight         1237.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.766(2)
_cell_length_b                   12.377(3)
_cell_length_c                   18.213(4)
_cell_angle_alpha                78.16(3)
_cell_angle_beta                 88.37(3)
_cell_angle_gamma                70.29(3)
_cell_volume                     2441.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20426
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_T_max  0.6808
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19166
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8547
_reflns_number_gt                7547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
dfix 1.72 0.01 C40 Cl1 c40 cl2
dfix 1.72 0.01 C40' Cl1' c40' cl2'
dfix 1.72 0.01 c41 cl3 c41 cl4
dfix 1.72 0.01 c41' cl3' c41' cl4

isor 0.005 c40 Cl1 cl2 c40' Cl1' cl2'
isor 0.005 c41 c41' cl3 cl3'
omit -2 50

 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0807P)^2^+1.2979P] where P=(Fo^2^+2Fc^2^)/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         8547
_refine_ls_number_parameters     682
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.079
_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
C1 C 0.7467(4) 0.3092(4) 0.1858(2) 0.0352(10) Uani 1 1 d . . .
C2 C 0.7492(4) 0.2146(4) 0.1512(3) 0.0354(10) Uani 1 1 d . . .
C3 C 0.8650(4) 0.1124(4) 0.1768(3) 0.0425(11) Uani 1 1 d . . .
H3A H 0.8480 0.0428 0.2021 0.051 Uiso 1 1 calc R . .
H3B H 0.9154 0.0943 0.1348 0.051 Uiso 1 1 calc R . .
C4 C 0.9242(4) 0.1581(4) 0.2305(3) 0.0389(10) Uani 1 1 d . . .
C5 C 1.0329(5) 0.1020(5) 0.2730(3) 0.0480(12) Uani 1 1 d . . .
H5 H 1.0808 0.0260 0.2704 0.058 Uiso 1 1 calc R . .
C6 C 1.0669(5) 0.1625(5) 0.3188(3) 0.0496(13) Uani 1 1 d . . .
C7 C 0.9944(5) 0.2765(5) 0.3243(3) 0.0444(12) Uani 1 1 d . . .
C8 C 0.8878(4) 0.3313(5) 0.2820(3) 0.0398(11) Uani 1 1 d . . .
H8 H 0.8391 0.4070 0.2847 0.048 Uiso 1 1 calc R . .
C9 C 0.8550(4) 0.2700(4) 0.2351(3) 0.0364(10) Uani 1 1 d . . .
C10 C 1.2523(7) 0.0052(7) 0.3597(5) 0.093(3) Uani 1 1 d . . .
H10A H 1.2142 -0.0521 0.3774 0.139 Uiso 1 1 calc R . .
H10B H 1.3237 -0.0122 0.3905 0.139 Uiso 1 1 calc R . .
H10C H 1.2740 0.0034 0.3087 0.139 Uiso 1 1 calc R . .
C11 C 0.9722(7) 0.4405(6) 0.3800(4) 0.0726(19) Uani 1 1 d . . .
H11A H 0.9669 0.4927 0.3323 0.109 Uiso 1 1 calc R . .
H11B H 1.0119 0.4629 0.4166 0.109 Uiso 1 1 calc R . .
H11C H 0.8924 0.4448 0.3954 0.109 Uiso 1 1 calc R . .
C12 C 0.6557(4) 0.2236(4) 0.1040(3) 0.0368(10) Uani 1 1 d . . .
C13 C 0.6557(5) 0.1211(5) 0.0693(3) 0.0489(13) Uani 1 1 d . . .
C14 C 0.5572(4) 0.4106(4) 0.3333(2) 0.0357(10) Uani 1 1 d . . .
C15 C 0.5957(4) 0.2854(4) 0.3469(3) 0.0382(10) Uani 1 1 d . . .
C16 C 0.6718(5) 0.2343(5) 0.4194(3) 0.0477(12) Uani 1 1 d . . .
H16A H 0.6375 0.1852 0.4549 0.057 Uiso 1 1 calc R . .
H16B H 0.7541 0.1888 0.4105 0.057 Uiso 1 1 calc R . .
C17 C 0.6671(5) 0.3419(5) 0.4466(3) 0.0428(11) Uani 1 1 d . . .
C18 C 0.7159(5) 0.3515(5) 0.5131(3) 0.0503(13) Uani 1 1 d . . .
H18 H 0.7591 0.2845 0.5478 0.060 Uiso 1 1 calc R . .
C19 C 0.6995(5) 0.4599(6) 0.5267(3) 0.0502(13) Uani 1 1 d . . .
C20 C 0.6363(5) 0.5632(5) 0.4743(3) 0.0458(12) Uani 1 1 d . . .
C21 C 0.5870(5) 0.5545(5) 0.4081(3) 0.0430(11) Uani 1 1 d . . .
H21 H 0.5447 0.6212 0.3729 0.052 Uiso 1 1 calc R . .
C22 C 0.6027(4) 0.4426(5) 0.3962(2) 0.0377(10) Uani 1 1 d . . .
C23 C 0.7792(7) 0.3852(7) 0.6539(3) 0.0709(19) Uani 1 1 d . . .
H23A H 0.7158 0.3530 0.6664 0.106 Uiso 1 1 calc R . .
H23B H 0.7984 0.4128 0.6959 0.106 Uiso 1 1 calc R . .
H23C H 0.8497 0.3256 0.6419 0.106 Uiso 1 1 calc R . .
C24 C 0.5684(7) 0.7716(6) 0.4432(4) 0.0711(18) Uani 1 1 d . . .
H24A H 0.6127 0.7739 0.3982 0.107 Uiso 1 1 calc R . .
H24B H 0.5649 0.8371 0.4649 0.107 Uiso 1 1 calc R . .
H24C H 0.4878 0.7757 0.4314 0.107 Uiso 1 1 calc R . .
C25 C 0.5580(4) 0.2264(4) 0.3008(3) 0.0374(10) Uani 1 1 d . . .
C26 C 0.5863(6) 0.0947(5) 0.3254(3) 0.0525(13) Uani 1 1 d . . .
C27 C 0.2075(4) 0.6135(4) 0.0411(2) 0.0341(10) Uani 1 1 d . . .
C28 C 0.1747(4) 0.7140(4) 0.0749(3) 0.0398(11) Uani 1 1 d . . .
C29 C 0.0532(5) 0.7988(5) 0.0419(3) 0.0446(12) Uani 1 1 d . . .
H29A H -0.0055 0.8126 0.0805 0.054 Uiso 1 1 calc R . .
H29B H 0.0593 0.8731 0.0159 0.054 Uiso 1 1 calc R . .
C30 C 0.0201(4) 0.7356(4) -0.0118(3) 0.0402(11) Uani 1 1 d . . .
C31 C -0.0852(4) 0.7708(5) -0.0556(3) 0.0445(12) Uani 1 1 d . . .
H31 H -0.1459 0.8419 -0.0548 0.053 Uiso 1 1 calc R . .
C32 C -0.0982(4) 0.6976(5) -0.1009(3) 0.0440(12) Uani 1 1 d . . .
C33 C -0.0051(4) 0.5894(5) -0.1020(3) 0.0409(11) Uani 1 1 d . . .
C34 C 0.0991(4) 0.5554(4) -0.0584(2) 0.0357(10) Uani 1 1 d . . .
H34 H 0.1605 0.4848 -0.0592 0.043 Uiso 1 1 calc R . .
C35 C 0.1106(4) 0.6295(4) -0.0128(2) 0.0359(10) Uani 1 1 d . . .
C36 C -0.3002(6) 0.8224(7) -0.1429(5) 0.085(2) Uani 1 1 d . . .
H36A H -0.3211 0.8218 -0.0915 0.128 Uiso 1 1 calc R . .
H36B H -0.3670 0.8213 -0.1714 0.128 Uiso 1 1 calc R . .
H36C H -0.2815 0.8921 -0.1633 0.128 Uiso 1 1 calc R . .
C37 C 0.0586(6) 0.4204(6) -0.1568(3) 0.0573(14) Uani 1 1 d . . .
H37A H 0.1275 0.4371 -0.1790 0.086 Uiso 1 1 calc R . .
H37B H 0.0272 0.3832 -0.1887 0.086 Uiso 1 1 calc R . .
H37C H 0.0824 0.3691 -0.1085 0.086 Uiso 1 1 calc R . .
C38 C 0.2459(4) 0.7279(4) 0.1279(3) 0.0392(10) Uani 1 1 d . . .
C39 C 0.2010(6) 0.8384(5) 0.1606(3) 0.0579(15) Uani 1 1 d . . .
C40 C 0.8601(16) 0.8429(15) 0.4606(13) 0.112(8) Uani 0.50 1 d PDU A 1
H40A H 0.8343 0.8266 0.5116 0.135 Uiso 0.50 1 calc PR A 1
H40B H 0.7909 0.9007 0.4308 0.135 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.9686(10) 0.9061(10) 0.4622(6) 0.173(4) Uani 0.50 1 d PDU A 1
Cl2 Cl 0.8957(9) 0.7173(8) 0.4272(6) 0.161(3) Uani 0.50 1 d PDU A 1
C41 C 0.5864(14) 0.782(4) 0.1569(6) 0.171(14) Uani 0.50 1 d PDU B 1
H41A H 0.5436 0.7272 0.1576 0.205 Uiso 0.50 1 calc PR B 1
H41B H 0.5267 0.8587 0.1559 0.205 Uiso 0.50 1 calc PR B 1
Cl3 Cl 0.6775(7) 0.7390(8) 0.2401(4) 0.134(2) Uani 0.50 1 d PDU B 1
C40' C 0.902(3) 0.811(3) 0.4527(9) 0.148(11) Uani 0.50 1 d PDU C 2
H40C H 0.9548 0.7498 0.4912 0.178 Uiso 0.50 1 calc PR C 2
H40D H 0.8256 0.8480 0.4739 0.178 Uiso 0.50 1 calc PR C 2
Cl1' Cl 0.9682(8) 0.9114(8) 0.4118(6) 0.154(3) Uani 0.50 1 d PDU C 2
Cl2' Cl 0.8825(9) 0.7592(9) 0.3754(6) 0.175(3) Uani 0.50 1 d PDU C 2
C41' C 0.5936(19) 0.736(2) 0.1522(7) 0.105(7) Uani 0.50 1 d PDU B 2
H41C H 0.5080 0.7606 0.1393 0.126 Uiso 0.50 1 calc PR B 2
H41D H 0.6253 0.6514 0.1638 0.126 Uiso 0.50 1 calc PR B 2
Cl3' Cl 0.6126(11) 0.7878(10) 0.2301(6) 0.176(4) Uani 0.50 1 d PDU B 2
Cl4 Cl 0.6655(3) 0.7877(3) 0.07642(17) 0.1174(8) Uani 1 1 d D . .
Eu1 Eu 0.456725(18) 0.458447(19) 0.156883(11) 0.03088(10) Uani 1 1 d . . .
F1 F 0.5864(5) 0.0675(4) 0.1054(3) 0.1010(17) Uani 1 1 d . . .
F2 F 0.6141(5) 0.1570(4) -0.0014(2) 0.0880(14) Uani 1 1 d . . .
F3 F 0.7640(3) 0.0424(4) 0.0667(3) 0.0850(13) Uani 1 1 d . . .
F4 F 0.5295(6) 0.0531(4) 0.2841(3) 0.120(2) Uani 1 1 d . . .
F5 F 0.7012(5) 0.0369(4) 0.3226(4) 0.121(2) Uani 1 1 d . . .
F6 F 0.5614(6) 0.0597(4) 0.3952(2) 0.1051(18) Uani 1 1 d . . .
F7 F 0.2790(5) 0.8469(5) 0.2063(4) 0.126(2) Uani 1 1 d . . .
F8 F 0.1062(5) 0.8368(5) 0.2041(3) 0.1133(18) Uani 1 1 d . . .
F9 F 0.1560(5) 0.9362(3) 0.1111(3) 0.0973(15) Uani 1 1 d . . .
O1 O 0.6687(3) 0.4096(3) 0.17826(18) 0.0373(7) Uani 1 1 d . . .
O2 O 0.5586(3) 0.3126(3) 0.08555(18) 0.0388(7) Uani 1 1 d . . .
O3 O 1.1705(4) 0.1194(4) 0.3636(3) 0.0688(12) Uani 1 1 d . . .
O4 O 1.0390(4) 0.3244(4) 0.3735(2) 0.0590(10) Uani 1 1 d . . .
O5 O 0.5017(3) 0.2711(3) 0.23789(17) 0.0378(7) Uani 1 1 d . . .
O6 O 0.4915(3) 0.4834(3) 0.27859(17) 0.0395(7) Uani 1 1 d . . .
O7 O 0.7403(4) 0.4808(4) 0.5905(2) 0.0663(12) Uani 1 1 d . . .
O8 O 0.6268(4) 0.6658(4) 0.4951(2) 0.0622(11) Uani 1 1 d . . .
O9 O 0.3473(3) 0.6575(3) 0.15629(19) 0.0426(8) Uani 1 1 d . . .
O10 O 0.3033(3) 0.5244(3) 0.05448(18) 0.0367(7) Uani 1 1 d . . .
O11 O -0.1956(3) 0.7197(4) -0.1467(2) 0.0602(11) Uani 1 1 d . . .
O12 O -0.0319(3) 0.5267(4) -0.1484(2) 0.0514(9) Uani 1 1 d . . .
O13 O 0.5397(3) 0.5731(3) 0.05713(17) 0.0397(7) Uani 1 1 d . . .
H131 H 0.5035 0.6275 0.0202 0.060 Uiso 1 1 d R . .
H132 H 0.6104 0.5362 0.0453 0.060 Uiso 1 1 d R . .
O14 O 0.2708(3) 0.4402(3) 0.21315(19) 0.0460(8) Uani 1 1 d . . .
H141 H 0.2516 0.5140 0.2086 0.069 Uiso 1 1 d R . .
H142 H 0.2111 0.4216 0.2019 0.069 Uiso 1 1 d R . .
O15 O 0.3005(4) 0.2985(4) 0.3546(2) 0.0638(11) Uani 1 1 d . . .
H151 H 0.2543 0.3660 0.3595 0.096 Uiso 1 1 d R . .
H152 H 0.2621 0.2503 0.3642 0.096 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.029(2) 0.036(3) 0.036(2) -0.0048(19) 0.0006(18) -0.006(2)
C2 0.031(2) 0.028(2) 0.039(2) -0.0044(19) -0.0027(19) -0.0018(19)
C3 0.039(2) 0.030(3) 0.051(3) -0.010(2) -0.001(2) -0.001(2)
C4 0.031(2) 0.036(3) 0.043(2) -0.005(2) -0.001(2) -0.005(2)
C5 0.038(3) 0.038(3) 0.057(3) -0.008(2) -0.009(2) 0.001(2)
C6 0.034(2) 0.045(3) 0.060(3) 0.000(3) -0.010(2) -0.006(2)
C7 0.039(3) 0.044(3) 0.049(3) -0.007(2) -0.006(2) -0.014(2)
C8 0.033(2) 0.034(3) 0.048(3) -0.005(2) -0.001(2) -0.008(2)
C9 0.027(2) 0.037(3) 0.039(2) -0.0004(19) -0.0020(19) -0.007(2)
C10 0.057(4) 0.073(5) 0.123(7) -0.018(5) -0.044(4) 0.013(4)
C11 0.074(4) 0.058(4) 0.088(5) -0.027(4) -0.027(4) -0.016(4)
C12 0.040(2) 0.029(3) 0.037(2) -0.0062(19) 0.001(2) -0.006(2)
C13 0.047(3) 0.039(3) 0.058(3) -0.019(2) -0.008(3) -0.006(2)
C14 0.029(2) 0.040(3) 0.035(2) -0.010(2) -0.0029(18) -0.007(2)
C15 0.039(2) 0.035(3) 0.035(2) -0.0048(19) -0.006(2) -0.007(2)
C16 0.049(3) 0.045(3) 0.042(3) -0.003(2) -0.015(2) -0.010(2)
C17 0.041(3) 0.045(3) 0.038(2) -0.008(2) -0.005(2) -0.009(2)
C18 0.054(3) 0.051(3) 0.039(3) -0.006(2) -0.013(2) -0.010(3)
C19 0.054(3) 0.062(4) 0.036(2) -0.012(2) -0.012(2) -0.019(3)
C20 0.049(3) 0.050(3) 0.043(3) -0.016(2) -0.003(2) -0.019(3)
C21 0.045(3) 0.037(3) 0.041(2) -0.006(2) -0.004(2) -0.008(2)
C22 0.036(2) 0.044(3) 0.031(2) -0.0094(19) -0.0065(19) -0.009(2)
C23 0.084(5) 0.076(5) 0.038(3) -0.011(3) -0.024(3) -0.006(4)
C24 0.090(5) 0.049(4) 0.076(4) -0.016(3) -0.011(4) -0.022(4)
C25 0.035(2) 0.034(3) 0.040(2) -0.007(2) -0.002(2) -0.008(2)
C26 0.063(3) 0.040(3) 0.050(3) 0.000(2) -0.013(3) -0.014(3)
C27 0.033(2) 0.035(3) 0.032(2) -0.0048(18) -0.0012(18) -0.009(2)
C28 0.036(2) 0.031(3) 0.045(3) -0.008(2) -0.007(2) -0.002(2)
C29 0.039(3) 0.031(3) 0.057(3) -0.010(2) -0.015(2) -0.003(2)
C30 0.036(2) 0.034(3) 0.046(3) -0.001(2) -0.010(2) -0.009(2)
C31 0.032(2) 0.036(3) 0.058(3) -0.001(2) -0.012(2) -0.007(2)
C32 0.036(2) 0.043(3) 0.048(3) 0.005(2) -0.012(2) -0.015(2)
C33 0.039(2) 0.046(3) 0.039(2) 0.001(2) -0.003(2) -0.020(2)
C34 0.035(2) 0.037(3) 0.033(2) -0.0034(19) -0.0040(19) -0.012(2)
C35 0.035(2) 0.035(3) 0.035(2) -0.0020(19) -0.0022(19) -0.010(2)
C36 0.057(4) 0.074(5) 0.107(6) -0.015(4) -0.045(4) 0.003(4)
C37 0.070(4) 0.059(4) 0.051(3) -0.015(3) -0.002(3) -0.030(3)
C38 0.041(3) 0.029(3) 0.044(2) -0.010(2) -0.003(2) -0.005(2)
C39 0.057(3) 0.042(3) 0.063(3) -0.024(3) -0.014(3) 0.008(3)
C40 0.112(9) 0.113(9) 0.103(8) -0.020(5) 0.007(5) -0.028(5)
Cl1 0.168(5) 0.176(5) 0.169(5) -0.030(4) 0.019(4) -0.054(4)
Cl2 0.166(5) 0.158(5) 0.162(5) -0.037(4) 0.005(4) -0.057(4)
C41 0.171(15) 0.175(15) 0.174(15) -0.046(6) 0.008(5) -0.062(7)
Cl3 0.133(4) 0.147(4) 0.119(4) -0.059(3) 0.033(3) -0.025(3)
C40' 0.149(12) 0.147(12) 0.146(12) -0.029(5) 0.006(5) -0.047(6)
Cl1' 0.135(4) 0.149(5) 0.175(5) -0.017(4) 0.000(4) -0.054(4)
Cl2' 0.160(5) 0.168(5) 0.180(5) -0.047(4) 0.012(4) -0.029(4)
C41' 0.104(8) 0.115(8) 0.111(8) -0.043(5) -0.002(5) -0.045(5)
Cl3' 0.207(6) 0.183(6) 0.147(5) -0.048(4) -0.007(4) -0.067(4)
Cl4 0.1175(19) 0.104(2) 0.131(2) -0.0254(16) -0.0153(16) -0.0352(16)
Eu1 0.03012(14) 0.02702(14) 0.03152(14) -0.00736(9) -0.00715(9) -0.00315(9)
F1 0.125(4) 0.074(3) 0.137(4) -0.055(3) 0.054(3) -0.062(3)
F2 0.115(3) 0.066(3) 0.073(2) -0.034(2) -0.039(2) -0.003(2)
F3 0.062(2) 0.064(3) 0.124(3) -0.060(3) -0.019(2) 0.0101(19)
F4 0.195(6) 0.050(3) 0.116(4) 0.009(2) -0.086(4) -0.050(3)
F5 0.085(3) 0.043(3) 0.200(6) -0.003(3) 0.012(4) 0.010(2)
F6 0.191(6) 0.065(3) 0.069(3) 0.001(2) 0.013(3) -0.064(3)
F7 0.107(4) 0.078(3) 0.180(5) -0.089(4) -0.077(4) 0.027(3)
F8 0.132(4) 0.091(4) 0.118(4) -0.059(3) 0.056(4) -0.021(3)
F9 0.156(4) 0.031(2) 0.087(3) -0.0155(19) -0.021(3) -0.004(2)
O1 0.0319(16) 0.0286(18) 0.0466(17) -0.0060(14) -0.0055(14) -0.0045(14)
O2 0.0402(17) 0.0309(18) 0.0391(16) -0.0096(13) -0.0116(14) -0.0014(15)
O3 0.046(2) 0.059(3) 0.089(3) -0.016(2) -0.035(2) 0.001(2)
O4 0.049(2) 0.053(3) 0.074(3) -0.019(2) -0.018(2) -0.0116(19)
O5 0.0403(17) 0.0347(19) 0.0365(16) -0.0055(14) -0.0073(14) -0.0108(15)
O6 0.0423(17) 0.0347(19) 0.0348(16) -0.0089(14) -0.0087(14) -0.0025(15)
O7 0.089(3) 0.066(3) 0.044(2) -0.0135(19) -0.020(2) -0.022(3)
O8 0.087(3) 0.052(3) 0.051(2) -0.0156(19) -0.019(2) -0.024(2)
O9 0.0385(18) 0.036(2) 0.0485(18) -0.0146(15) -0.0165(15) -0.0011(15)
O10 0.0314(16) 0.0322(18) 0.0405(16) -0.0093(14) -0.0088(13) -0.0013(14)
O11 0.044(2) 0.057(3) 0.073(3) -0.005(2) -0.0270(19) -0.0115(19)
O12 0.050(2) 0.056(3) 0.051(2) -0.0118(18) -0.0150(17) -0.0198(19)
O13 0.0414(17) 0.0331(19) 0.0363(16) -0.0035(13) -0.0056(14) -0.0037(15)
O14 0.0365(17) 0.054(2) 0.0509(19) -0.0122(17) -0.0051(15) -0.0176(17)
O15 0.064(3) 0.078(3) 0.062(2) -0.023(2) 0.006(2) -0.034(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
C1 O1 1.254(6) . ?
C1 C2 1.430(7) . ?
C1 C9 1.462(6) . ?
C2 C12 1.377(7) . ?
C2 C3 1.519(6) . ?
C3 C4 1.515(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.368(7) . ?
C4 C5 1.397(7) . ?
C5 C6 1.376(8) . ?
C5 H5 0.9300 . ?
C6 O3 1.370(6) . ?
C6 C7 1.403(8) . ?
C7 O4 1.374(6) . ?
C7 C8 1.376(7) . ?
C8 C9 1.391(7) . ?
C8 H8 0.9300 . ?
C10 O3 1.432(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O4 1.414(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O2 1.285(6) . ?
C12 C13 1.530(7) . ?
C13 F1 1.301(7) . ?
C13 F2 1.322(7) . ?
C13 F3 1.323(6) . ?
C14 O6 1.268(6) . ?
C14 C15 1.429(7) . ?
C14 C22 1.455(6) . ?
C15 C25 1.387(7) . ?
C15 C16 1.513(7) . ?
C16 C17 1.497(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.380(7) . ?
C17 C18 1.399(7) . ?
C18 C19 1.363(8) . ?
C18 H18 0.9300 . ?
C19 O7 1.374(6) . ?
C19 C20 1.412(8) . ?
C20 O8 1.367(7) . ?
C20 C21 1.393(7) . ?
C21 C22 1.396(7) . ?
C21 H21 0.9300 . ?
C23 O7 1.431(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O8 1.415(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O5 1.263(6) . ?
C25 C26 1.520(7) . ?
C26 F4 1.302(7) . ?
C26 F5 1.304(8) . ?
C26 F6 1.315(7) . ?
C27 O10 1.270(6) . ?
C27 C28 1.432(7) . ?
C27 C35 1.460(6) . ?
C28 C38 1.370(7) . ?
C28 C29 1.511(7) . ?
C29 C30 1.504(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.382(7) . ?
C30 C35 1.387(7) . ?
C31 C32 1.391(8) . ?
C31 H31 0.9300 . ?
C32 O11 1.353(6) . ?
C32 C33 1.419(8) . ?
C33 O12 1.368(6) . ?
C33 C34 1.371(7) . ?
C34 C35 1.398(7) . ?
C34 H34 0.9300 . ?
C36 O11 1.453(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O12 1.420(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O9 1.264(6) . ?
C38 C39 1.528(7) . ?
C39 F7 1.300(7) . ?
C39 F9 1.307(7) . ?
C39 F8 1.353(8) . ?
C40 Cl2 1.703(10) . ?
C40 Cl1 1.711(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 Cl4 1.716(10) . ?
C41 Cl3 1.762(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40' Cl2' 1.714(10) . ?
C40' Cl1' 1.716(10) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' Cl3' 1.716(10) . ?
C41' Cl4 1.721(9) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
Eu1 O9 2.362(4) . ?
Eu1 O6 2.365(3) . ?
Eu1 O5 2.376(3) . ?
Eu1 O1 2.383(3) . ?
Eu1 O2 2.408(3) . ?
Eu1 O10 2.445(3) . ?
Eu1 O14 2.449(3) . ?
Eu1 O13 2.458(3) . ?
Eu1 H141 2.4903 . ?
O13 H131 0.8504 . ?
O13 H132 0.8495 . ?
O14 H141 0.8508 . ?
O14 H142 0.8511 . ?
O15 H151 0.8504 . ?
O15 H152 0.8508 . ?

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
O1 C1 C2 129.1(4) . . ?
O1 C1 C9 123.0(5) . . ?
C2 C1 C9 107.9(4) . . ?
C12 C2 C1 121.4(4) . . ?
C12 C2 C3 129.6(5) . . ?
C1 C2 C3 108.9(4) . . ?
C4 C3 C2 102.5(4) . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 120.0(5) . . ?
C9 C4 C3 110.8(4) . . ?
C5 C4 C3 129.2(5) . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
O3 C6 C5 124.9(5) . . ?
O3 C6 C7 113.5(5) . . ?
C5 C6 C7 121.6(5) . . ?
O4 C7 C8 125.2(5) . . ?
O4 C7 C6 114.8(5) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C4 C9 C8 122.3(4) . . ?
C4 C9 C1 109.8(4) . . ?
C8 C9 C1 127.9(5) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C2 126.5(5) . . ?
O2 C12 C13 111.8(4) . . ?
C2 C12 C13 121.6(4) . . ?
F1 C13 F2 106.9(5) . . ?
F1 C13 F3 108.3(5) . . ?
F2 C13 F3 104.6(5) . . ?
F1 C13 C12 110.7(5) . . ?
F2 C13 C12 111.6(5) . . ?
F3 C13 C12 114.4(5) . . ?
O6 C14 C15 127.6(4) . . ?
O6 C14 C22 124.6(5) . . ?
C15 C14 C22 107.7(4) . . ?
C25 C15 C14 122.3(4) . . ?
C25 C15 C16 128.1(5) . . ?
C14 C15 C16 109.4(4) . . ?
C17 C16 C15 102.3(4) . . ?
C17 C16 H16A 111.3 . . ?
C15 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
C15 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C22 C17 C18 119.2(5) . . ?
C22 C17 C16 111.3(4) . . ?
C18 C17 C16 129.5(5) . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 O7 124.9(5) . . ?
C18 C19 C20 121.6(5) . . ?
O7 C19 C20 113.5(5) . . ?
O8 C20 C21 125.3(5) . . ?
O8 C20 C19 115.3(5) . . ?
C21 C20 C19 119.4(5) . . ?
C20 C21 C22 118.1(5) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C17 C22 C21 122.3(5) . . ?
C17 C22 C14 109.2(5) . . ?
C21 C22 C14 128.5(5) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 C15 126.4(5) . . ?
O5 C25 C26 114.4(4) . . ?
C15 C25 C26 119.2(4) . . ?
F4 C26 F5 106.5(6) . . ?
F4 C26 F6 106.0(5) . . ?
F5 C26 F6 103.8(6) . . ?
F4 C26 C25 113.2(5) . . ?
F5 C26 C25 111.9(5) . . ?
F6 C26 C25 114.6(5) . . ?
O10 C27 C28 127.2(4) . . ?
O10 C27 C35 124.5(4) . . ?
C28 C27 C35 108.3(4) . . ?
C38 C28 C27 123.6(4) . . ?
C38 C28 C29 127.1(5) . . ?
C27 C28 C29 109.2(4) . . ?
C30 C29 C28 102.6(4) . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C31 C30 C35 120.9(5) . . ?
C31 C30 C29 127.8(5) . . ?
C35 C30 C29 111.3(4) . . ?
C30 C31 C32 118.5(5) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
O11 C32 C31 125.4(5) . . ?
O11 C32 C33 114.2(5) . . ?
C31 C32 C33 120.4(5) . . ?
O12 C33 C34 125.8(5) . . ?
O12 C33 C32 113.5(4) . . ?
C34 C33 C32 120.7(5) . . ?
C33 C34 C35 118.3(5) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C30 C35 C34 121.3(4) . . ?
C30 C35 C27 108.6(4) . . ?
C34 C35 C27 130.1(4) . . ?
O11 C36 H36A 109.5 . . ?
O11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O9 C38 C28 127.8(5) . . ?
O9 C38 C39 113.1(4) . . ?
C28 C38 C39 119.1(4) . . ?
F7 C39 F9 110.8(6) . . ?
F7 C39 F8 103.3(6) . . ?
F9 C39 F8 102.5(5) . . ?
F7 C39 C38 114.1(5) . . ?
F9 C39 C38 114.8(5) . . ?
F8 C39 C38 110.1(5) . . ?
Cl2 C40 Cl1 118.4(11) . . ?
Cl2 C40 H40A 107.7 . . ?
Cl1 C40 H40A 107.7 . . ?
Cl2 C40 H40B 107.7 . . ?
Cl1 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
Cl4 C41 Cl3 113.9(9) . . ?
Cl4 C41 H41A 108.8 . . ?
Cl3 C41 H41A 108.8 . . ?
Cl4 C41 H41B 108.8 . . ?
Cl3 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
Cl2' C40' Cl1' 99.4(9) . . ?
Cl2' C40' H40C 111.9 . . ?
Cl1' C40' H40C 111.9 . . ?
Cl2' C40' H40D 111.9 . . ?
Cl1' C40' H40D 111.9 . . ?
H40C C40' H40D 109.6 . . ?
Cl3' C41' Cl4 112.0(9) . . ?
Cl3' C41' H41C 109.2 . . ?
Cl4 C41' H41C 109.2 . . ?
Cl3' C41' H41D 109.2 . . ?
Cl4 C41' H41D 109.2 . . ?
H41C C41' H41D 107.9 . . ?
C41 Cl4 C41' 18.9(16) . . ?
O9 Eu1 O6 74.91(12) . . ?
O9 Eu1 O5 139.48(12) . . ?
O6 Eu1 O5 73.51(12) . . ?
O9 Eu1 O1 112.89(12) . . ?
O6 Eu1 O1 71.54(12) . . ?
O5 Eu1 O1 80.04(12) . . ?
O9 Eu1 O2 147.62(12) . . ?
O6 Eu1 O2 133.42(11) . . ?
O5 Eu1 O2 72.23(11) . . ?
O1 Eu1 O2 72.24(11) . . ?
O9 Eu1 O10 73.63(11) . . ?
O6 Eu1 O10 142.35(11) . . ?
O5 Eu1 O10 121.23(11) . . ?
O1 Eu1 O10 140.93(11) . . ?
O2 Eu1 O10 83.26(11) . . ?
O9 Eu1 O14 79.92(13) . . ?
O6 Eu1 O14 81.22(12) . . ?
O5 Eu1 O14 70.76(12) . . ?
O1 Eu1 O14 144.66(12) . . ?
O2 Eu1 O14 115.18(12) . . ?
O10 Eu1 O14 73.41(11) . . ?
O9 Eu1 O13 74.02(12) . . ?
O6 Eu1 O13 113.52(12) . . ?
O5 Eu1 O13 142.89(11) . . ?
O1 Eu1 O13 69.17(11) . . ?
O2 Eu1 O13 78.86(12) . . ?
O10 Eu1 O13 76.68(11) . . ?
O14 Eu1 O13 144.72(12) . . ?
O9 Eu1 H141 60.1 . . ?
O6 Eu1 H141 76.4 . . ?
O5 Eu1 H141 88.0 . . ?
O1 Eu1 H141 147.8 . . ?
O2 Eu1 H141 132.1 . . ?
O10 Eu1 H141 70.3 . . ?
O14 Eu1 H141 19.8 . . ?
O13 Eu1 H141 129.0 . . ?
C1 O1 Eu1 126.2(3) . . ?
C12 O2 Eu1 128.3(3) . . ?
C6 O3 C10 117.5(5) . . ?
C7 O4 C11 117.7(4) . . ?
C25 O5 Eu1 132.8(3) . . ?
C14 O6 Eu1 129.7(3) . . ?
C19 O7 C23 117.7(5) . . ?
C20 O8 C24 117.4(5) . . ?
C38 O9 Eu1 134.0(3) . . ?
C27 O10 Eu1 130.5(3) . . ?
C32 O11 C36 117.6(5) . . ?
C33 O12 C37 117.8(4) . . ?
Eu1 O13 H131 129.7 . . ?
Eu1 O13 H132 114.4 . . ?
H131 O13 H132 109.5 . . ?
Eu1 O14 H141 82.8 . . ?
Eu1 O14 H142 138.2 . . ?
H141 O14 H142 111.5 . . ?
H151 O15 H152 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H152 O4 0.85 2.49 3.001(6) 119.8 1_455
O15 H152 O3 0.85 2.23 3.066(7) 167.5 1_455
O15 H151 O7 0.85 2.29 2.984(7) 139.6 2_666
O14 H142 O11 0.85 2.25 2.897(6) 133.1 2_565
O14 H142 O12 0.85 2.18 2.945(5) 149.3 2_565
O14 H141 O9 0.85 2.43 3.090(5) 134.6 .
O13 H132 O10 0.85 2.20 2.880(5) 137.1 2_665
O13 H131 F2 0.85 2.51 3.177(6) 135.8 2_665
O13 H131 O2 0.85 1.98 2.766(5) 153.1 2_665

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.151
_database_code_depnum_ccdc_archive 'CCDC 921506'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_eu
#TrackingRef '2-ccdc-921507.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H38 Eu F9 N2 O12'
_chemical_formula_sum            'C51 H38 Eu F9 N2 O12'
_chemical_formula_weight         1193.79

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.3246(5)
_cell_length_b                   19.5674(6)
_cell_length_c                   19.7620(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.084(3)
_cell_angle_gamma                90.00
_cell_volume                     4925.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3930
_cell_measurement_theta_min      2.9917
_cell_measurement_theta_max      29.0922

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7614
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19460
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8661
_reflns_number_gt                5564
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
delu 0.02 c1 f1 c1 f3
isor 0.01 o12 c29 c30 c9 c32 c37 c18 c36 o6 c24 c1
isor 0.01 c10 c2 c3 c20 c44 c27 c47 c48 c12
isor 0.005 f1 f2 f3 f4 f5 f6 f7 f8 f9 f3'
dfix 1.33 0.005 c1 f1 c1 f2 c1 f3 c1 f3'
dfix 1.33 0.005 c13 f4 c13 f5 c13 f6
dfix 1.33 0.005 c25 f7 c25 f8 c25 f9
omit -2 50
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0476P)^2^+7.9825P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8661
_refine_ls_number_parameters     686
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.157
_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
C1 C 0.4431(5) 0.7414(4) 0.1752(4) 0.083(3) Uani 1 1 d DU . .
C2 C 0.5115(5) 0.7410(4) 0.2500(4) 0.0530(19) Uani 1 1 d U . .
C3 C 0.4813(5) 0.7084(4) 0.3013(3) 0.0463(17) Uani 1 1 d U . .
C4 C 0.5483(5) 0.7052(4) 0.3739(3) 0.0422(16) Uani 1 1 d . . .
C5 C 0.4951(5) 0.6659(3) 0.4155(3) 0.0404(15) Uani 1 1 d . . .
C6 C 0.5301(5) 0.6459(4) 0.4861(3) 0.0461(17) Uani 1 1 d . . .
H6 H 0.5960 0.6592 0.5145 0.055 Uiso 1 1 calc R . .
C7 C 0.4665(5) 0.6067(4) 0.5129(3) 0.0497(17) Uani 1 1 d . . .
C8 C 0.3645(5) 0.5883(4) 0.4693(4) 0.0526(18) Uani 1 1 d . . .
C9 C 0.3310(5) 0.6070(4) 0.3994(4) 0.0536(18) Uani 1 1 d U . .
H9 H 0.2653 0.5936 0.3708 0.064 Uiso 1 1 calc R . .
C10 C 0.3965(5) 0.6463(4) 0.3719(3) 0.0469(17) Uani 1 1 d U . .
C11 C 0.5940(6) 0.5929(5) 0.6251(4) 0.081(3) Uani 1 1 d . . .
H11A H 0.6014 0.5728 0.6706 0.121 Uiso 1 1 calc R . .
H11B H 0.6064 0.6412 0.6304 0.121 Uiso 1 1 calc R . .
H11C H 0.6441 0.5727 0.6046 0.121 Uiso 1 1 calc R . .
C12 C 0.2045(6) 0.5323(5) 0.4637(4) 0.081(3) Uani 1 1 d U . .
H12A H 0.1726 0.5066 0.4933 0.122 Uiso 1 1 calc R . .
H12B H 0.2068 0.5049 0.4239 0.122 Uiso 1 1 calc R . .
H12C H 0.1639 0.5728 0.4472 0.122 Uiso 1 1 calc R . .
C13 C 0.8982(5) 0.9366(3) 0.2506(3) 0.0552(19) Uani 1 1 d D . .
C14 C 0.8771(5) 0.8959(3) 0.3089(3) 0.0421(16) Uani 1 1 d . . .
C15 C 0.9404(5) 0.9027(3) 0.3773(3) 0.0386(15) Uani 1 1 d . . .
C16 C 0.9182(5) 0.8678(3) 0.4347(3) 0.0381(15) Uani 1 1 d . . .
C17 C 1.0014(5) 0.8859(3) 0.4999(3) 0.0381(15) Uani 1 1 d . . .
C18 C 1.0138(5) 0.8647(3) 0.5703(3) 0.0410(15) Uani 1 1 d U . .
H18 H 0.9653 0.8359 0.5812 0.049 Uiso 1 1 calc R . .
C19 C 1.1006(5) 0.8882(4) 0.6220(3) 0.0471(17) Uani 1 1 d . . .
C20 C 1.1736(5) 0.9319(4) 0.6046(3) 0.0497(17) Uani 1 1 d U . .
C21 C 1.1605(5) 0.9519(4) 0.5353(3) 0.0506(18) Uani 1 1 d . . .
H21 H 1.2093 0.9800 0.5238 0.061 Uiso 1 1 calc R . .
C22 C 1.0719(5) 0.9285(3) 0.4833(3) 0.0416(15) Uani 1 1 d . . .
C23 C 1.0405(6) 0.8448(4) 0.7147(4) 0.071(2) Uani 1 1 d . . .
H23A H 1.0650 0.8362 0.7647 0.106 Uiso 1 1 calc R . .
H23B H 1.0179 0.8027 0.6900 0.106 Uiso 1 1 calc R . .
H23C H 0.9828 0.8763 0.7047 0.106 Uiso 1 1 calc R . .
C24 C 1.3312(7) 0.9973(5) 0.6480(5) 0.095(3) Uani 1 1 d U . .
H24A H 1.3839 1.0071 0.6918 0.143 Uiso 1 1 calc R . .
H24B H 1.2968 1.0389 0.6281 0.143 Uiso 1 1 calc R . .
H24C H 1.3635 0.9768 0.6155 0.143 Uiso 1 1 calc R . .
C25 C 0.9780(4) 0.6496(3) 0.5427(3) 0.057(2) Uani 1 1 d D . .
C26 C 0.9581(5) 0.6837(3) 0.4712(3) 0.0434(16) Uani 1 1 d . . .
C27 C 1.0384(5) 0.7147(4) 0.4536(3) 0.0416(15) Uani 1 1 d U . .
C28 C 1.0240(5) 0.7412(3) 0.3841(3) 0.0373(15) Uani 1 1 d . . .
C29 C 1.1247(5) 0.7689(3) 0.3808(3) 0.0404(16) Uani 1 1 d U . .
C30 C 1.1479(5) 0.7996(3) 0.3238(3) 0.0424(16) Uani 1 1 d U . .
H30 H 1.0970 0.8037 0.2803 0.051 Uiso 1 1 calc R . .
C31 C 1.2469(5) 0.8236(4) 0.3333(3) 0.0483(17) Uani 1 1 d . . .
C32 C 1.3233(5) 0.8182(3) 0.4012(3) 0.0459(17) Uani 1 1 d U . .
C33 C 1.2983(5) 0.7878(4) 0.4568(3) 0.0465(17) Uani 1 1 d . . .
H33 H 1.3482 0.7847 0.5009 0.056 Uiso 1 1 calc R . .
C34 C 1.1975(5) 0.7617(3) 0.4467(3) 0.0439(17) Uani 1 1 d . . .
C35 C 1.2098(6) 0.8568(5) 0.2133(4) 0.080(3) Uani 1 1 d . . .
H35A H 1.2419 0.8794 0.1818 0.120 Uiso 1 1 calc R . .
H35B H 1.1487 0.8818 0.2151 0.120 Uiso 1 1 calc R . .
H35C H 1.1897 0.8113 0.1963 0.120 Uiso 1 1 calc R . .
C36 C 1.4966(5) 0.8477(4) 0.4705(4) 0.072(2) Uani 1 1 d U . .
H36A H 1.5592 0.8681 0.4650 0.108 Uiso 1 1 calc R . .
H36B H 1.5118 0.8022 0.4887 0.108 Uiso 1 1 calc R . .
H36C H 1.4714 0.8745 0.5028 0.108 Uiso 1 1 calc R . .
C37 C 0.6965(5) 0.5997(3) 0.2380(3) 0.0385(15) Uani 1 1 d U . .
C38 C 0.6839(5) 0.5826(4) 0.3507(4) 0.0516(18) Uani 1 1 d . . .
H38 H 0.6957 0.5979 0.3969 0.062 Uiso 1 1 calc R . .
C39 C 0.6398(6) 0.5185(4) 0.3335(4) 0.0576(19) Uani 1 1 d . . .
H39 H 0.6207 0.4923 0.3670 0.069 Uiso 1 1 calc R . .
C40 C 0.6250(5) 0.4944(4) 0.2662(4) 0.060(2) Uani 1 1 d . . .
H40 H 0.5949 0.4516 0.2532 0.071 Uiso 1 1 calc R . .
C41 C 0.6557(5) 0.5347(4) 0.2172(3) 0.0470(17) Uani 1 1 d . . .
C42 C 0.6472(6) 0.5112(4) 0.1467(4) 0.061(2) Uani 1 1 d . . .
H42 H 0.6204 0.4679 0.1324 0.074 Uiso 1 1 calc R . .
C43 C 0.6778(6) 0.5513(4) 0.1015(4) 0.0561(19) Uani 1 1 d . . .
H43 H 0.6736 0.5344 0.0568 0.067 Uiso 1 1 calc R . .
C44 C 0.7168(5) 0.6193(4) 0.1192(3) 0.0413(15) Uani 1 1 d U . .
C45 C 0.7436(5) 0.6634(4) 0.0727(3) 0.0489(18) Uani 1 1 d . . .
H45 H 0.7399 0.6489 0.0272 0.059 Uiso 1 1 calc R . .
C46 C 0.7752(5) 0.7272(4) 0.0934(3) 0.054(2) Uani 1 1 d . . .
H46 H 0.7907 0.7576 0.0617 0.065 Uiso 1 1 calc R . .
C47 C 0.7847(5) 0.7476(4) 0.1626(3) 0.0466(16) Uani 1 1 d U . .
H47 H 0.8080 0.7918 0.1761 0.056 Uiso 1 1 calc R . .
C48 C 0.7268(4) 0.6436(3) 0.1885(3) 0.0375(15) Uani 1 1 d U . .
C49 C 1.1519(5) 0.7265(4) 0.4978(3) 0.0470(17) Uani 1 1 d . . .
H49A H 1.1556 0.7552 0.5385 0.056 Uiso 1 1 calc R . .
H49B H 1.1875 0.6836 0.5139 0.056 Uiso 1 1 calc R . .
C50 C 1.0404(5) 0.9443(3) 0.4049(3) 0.0440(16) Uani 1 1 d . . .
H50A H 1.0938 0.9297 0.3837 0.053 Uiso 1 1 calc R . .
H50B H 1.0271 0.9928 0.3962 0.053 Uiso 1 1 calc R . .
C51 C 0.3797(5) 0.6710(4) 0.2978(3) 0.0515(18) Uani 1 1 d . . .
H51A H 0.3200 0.7016 0.2835 0.062 Uiso 1 1 calc R . .
H51B H 0.3685 0.6330 0.2649 0.062 Uiso 1 1 calc R . .
F1 F 0.4150(6) 0.8055(4) 0.1549(4) 0.156(3) Uani 1 1 d DU . .
F2 F 0.3473(4) 0.7179(4) 0.1620(3) 0.1140(19) Uani 1 1 d DU . .
F3' F 0.4610(13) 0.6844(7) 0.1428(8) 0.106(7) Uani 0.388(15) 1 d PDU . .
F3 F 0.4916(5) 0.7394(5) 0.1265(3) 0.074(3) Uani 0.612(15) 1 d PDU . .
F4 F 0.9739(4) 0.9825(3) 0.2664(2) 0.1053(18) Uani 1 1 d DU . .
F5 F 0.8157(4) 0.9703(3) 0.2127(3) 0.126(2) Uani 1 1 d DU . .
F6 F 0.9222(5) 0.8970(3) 0.2034(3) 0.1165(19) Uani 1 1 d DU . .
F7 F 0.8953(4) 0.6198(3) 0.5534(2) 0.0918(16) Uani 1 1 d DU . .
F8 F 1.0562(4) 0.6054(3) 0.5569(3) 0.1076(18) Uani 1 1 d DU . .
F9 F 1.0067(4) 0.6935(3) 0.5969(2) 0.0882(15) Uani 1 1 d DU . .
N4 N 0.7105(4) 0.6240(3) 0.3050(3) 0.0428(13) Uani 1 1 d . . .
N5 N 0.7622(4) 0.7075(3) 0.2102(2) 0.0407(13) Uani 1 1 d . . .
Eu1 Eu 0.76630(2) 0.750466(18) 0.336463(14) 0.03556(12) Uani 1 1 d . . .
O1 O 0.5996(3) 0.7706(3) 0.2575(2) 0.0576(14) Uani 1 1 d . . .
O2 O 0.6401(3) 0.7303(2) 0.3981(2) 0.0454(12) Uani 1 1 d . . .
O3 O 0.4906(4) 0.5810(3) 0.5799(2) 0.0717(16) Uani 1 1 d . . .
O4 O 0.3071(4) 0.5509(3) 0.5028(3) 0.0747(16) Uani 1 1 d . . .
O5 O 0.7974(3) 0.8566(2) 0.2872(2) 0.0464(11) Uani 1 1 d . . .
O6 O 0.8431(3) 0.8283(2) 0.4326(2) 0.0418(10) Uani 1 1 d U . .
O7 O 1.1222(4) 0.8728(3) 0.6923(2) 0.0641(15) Uani 1 1 d . . .
O8 O 1.2559(4) 0.9511(3) 0.6609(2) 0.0752(17) Uani 1 1 d . . .
O9 O 0.8610(3) 0.6811(2) 0.4345(2) 0.0496(12) Uani 1 1 d . . .
O10 O 0.9413(3) 0.7422(2) 0.33257(19) 0.0396(10) Uani 1 1 d . . .
O11 O 1.2828(3) 0.8534(3) 0.2825(2) 0.0654(15) Uani 1 1 d . . .
O12 O 1.4182(3) 0.8452(3) 0.4035(2) 0.0608(14) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.055(5) 0.113(7) 0.072(5) 0.013(5) 0.007(4) -0.014(5)
C2 0.038(3) 0.077(5) 0.041(3) 0.007(4) 0.008(3) 0.003(4)
C3 0.039(3) 0.063(5) 0.036(3) 0.000(3) 0.009(3) -0.001(3)
C4 0.038(4) 0.050(4) 0.038(3) -0.008(3) 0.011(3) -0.005(3)
C5 0.038(3) 0.045(4) 0.039(3) -0.005(3) 0.013(3) -0.008(3)
C6 0.051(4) 0.052(4) 0.037(4) -0.006(3) 0.014(3) -0.008(4)
C7 0.056(4) 0.048(4) 0.046(4) -0.003(3) 0.017(3) -0.009(4)
C8 0.057(4) 0.053(5) 0.052(4) -0.007(4) 0.023(4) -0.013(4)
C9 0.044(4) 0.060(4) 0.055(4) -0.010(4) 0.012(3) -0.011(4)
C10 0.043(4) 0.050(4) 0.049(4) -0.009(3) 0.016(3) -0.005(3)
C11 0.082(6) 0.105(8) 0.051(5) 0.028(5) 0.013(4) -0.003(6)
C12 0.080(5) 0.086(6) 0.090(6) -0.019(5) 0.044(4) -0.036(5)
C13 0.078(5) 0.052(5) 0.034(4) 0.002(3) 0.014(4) -0.014(4)
C14 0.049(4) 0.039(4) 0.037(3) -0.001(3) 0.009(3) 0.000(3)
C15 0.047(4) 0.036(4) 0.033(3) -0.003(3) 0.011(3) -0.001(3)
C16 0.044(4) 0.036(4) 0.034(3) -0.005(3) 0.010(3) -0.001(3)
C17 0.043(3) 0.036(4) 0.034(3) -0.005(3) 0.010(3) 0.001(3)
C18 0.041(3) 0.043(4) 0.040(3) 0.002(3) 0.012(3) 0.000(3)
C19 0.044(4) 0.056(5) 0.037(4) -0.003(3) 0.005(3) -0.002(4)
C20 0.037(3) 0.061(4) 0.048(4) -0.010(3) 0.008(3) -0.002(3)
C21 0.041(4) 0.056(5) 0.053(4) -0.005(4) 0.012(3) -0.008(4)
C22 0.044(4) 0.039(4) 0.041(4) -0.006(3) 0.011(3) 0.001(3)
C23 0.085(6) 0.085(6) 0.036(4) 0.010(4) 0.008(4) -0.015(5)
C24 0.070(5) 0.117(7) 0.088(6) -0.012(5) 0.007(4) -0.033(5)
C25 0.059(5) 0.055(5) 0.049(4) 0.012(4) 0.005(4) -0.004(4)
C26 0.057(4) 0.037(4) 0.031(3) 0.001(3) 0.004(3) 0.002(3)
C27 0.041(3) 0.044(4) 0.033(3) 0.002(3) 0.002(3) -0.001(3)
C28 0.036(3) 0.037(4) 0.035(3) -0.007(3) 0.005(3) 0.000(3)
C29 0.033(3) 0.043(4) 0.038(3) -0.004(3) 0.000(3) -0.001(3)
C30 0.033(3) 0.054(4) 0.032(3) 0.003(3) -0.002(3) -0.002(3)
C31 0.047(4) 0.054(4) 0.038(4) -0.002(3) 0.005(3) -0.006(4)
C32 0.034(3) 0.046(4) 0.050(4) -0.004(3) 0.000(3) -0.005(3)
C33 0.036(3) 0.051(4) 0.040(4) -0.003(3) -0.007(3) 0.000(3)
C34 0.035(3) 0.052(5) 0.038(3) -0.003(3) 0.001(3) 0.003(3)
C35 0.063(5) 0.127(8) 0.039(4) 0.015(5) -0.002(4) -0.027(5)
C36 0.046(4) 0.084(6) 0.070(5) -0.006(4) -0.010(4) -0.017(4)
C37 0.035(3) 0.040(4) 0.038(3) 0.001(3) 0.006(3) 0.001(3)
C38 0.059(4) 0.052(5) 0.044(4) 0.006(3) 0.016(3) 0.003(4)
C39 0.064(5) 0.052(5) 0.061(5) 0.012(4) 0.024(4) -0.003(4)
C40 0.058(4) 0.048(5) 0.069(5) -0.006(4) 0.012(4) -0.005(4)
C41 0.047(4) 0.044(4) 0.048(4) 0.001(3) 0.011(3) -0.002(3)
C42 0.069(5) 0.051(5) 0.058(5) -0.011(4) 0.007(4) 0.000(4)
C43 0.066(5) 0.057(5) 0.042(4) -0.012(4) 0.012(4) 0.003(4)
C44 0.036(3) 0.051(4) 0.036(3) -0.006(3) 0.010(3) 0.001(3)
C45 0.039(4) 0.079(6) 0.028(3) -0.009(3) 0.008(3) 0.000(4)
C46 0.042(4) 0.086(6) 0.035(4) 0.009(4) 0.015(3) -0.005(4)
C47 0.046(3) 0.055(4) 0.039(3) 0.004(3) 0.012(3) -0.011(4)
C48 0.027(3) 0.049(4) 0.034(3) 0.002(3) 0.005(2) 0.002(3)
C49 0.046(4) 0.053(4) 0.034(3) 0.003(3) -0.001(3) -0.002(3)
C50 0.053(4) 0.039(4) 0.041(4) -0.002(3) 0.017(3) -0.004(3)
C51 0.041(4) 0.069(5) 0.040(4) -0.002(3) 0.005(3) -0.006(4)
F1 0.145(4) 0.166(5) 0.135(4) 0.046(4) 0.008(3) 0.002(4)
F2 0.087(3) 0.161(4) 0.075(3) 0.018(3) -0.006(3) -0.026(3)
F3' 0.111(8) 0.112(8) 0.082(7) -0.015(5) 0.006(5) 0.016(5)
F3 0.069(4) 0.117(6) 0.034(3) -0.002(3) 0.012(3) -0.016(4)
F4 0.134(4) 0.103(3) 0.073(3) 0.016(3) 0.022(3) -0.056(3)
F5 0.120(4) 0.144(4) 0.106(3) 0.074(3) 0.020(3) 0.001(3)
F6 0.186(4) 0.102(4) 0.090(3) -0.009(3) 0.084(3) -0.028(3)
F7 0.101(3) 0.106(3) 0.064(3) 0.028(2) 0.016(2) -0.024(3)
F8 0.134(4) 0.111(4) 0.088(3) 0.048(3) 0.049(3) 0.057(3)
F9 0.109(3) 0.094(3) 0.052(2) 0.005(2) 0.008(2) -0.007(3)
N4 0.046(3) 0.048(3) 0.035(3) 0.001(3) 0.013(2) -0.004(3)
N5 0.036(3) 0.050(4) 0.032(3) 0.002(3) 0.005(2) -0.011(3)
Eu1 0.03367(17) 0.0468(2) 0.02401(16) 0.00005(15) 0.00513(12) -0.00623(17)
O1 0.040(3) 0.090(4) 0.040(3) 0.018(2) 0.006(2) -0.002(3)
O2 0.038(2) 0.068(3) 0.030(2) -0.001(2) 0.0096(19) -0.009(2)
O3 0.075(3) 0.092(4) 0.046(3) 0.012(3) 0.015(3) -0.025(3)
O4 0.070(3) 0.092(4) 0.067(3) -0.003(3) 0.028(3) -0.039(3)
O5 0.052(3) 0.051(3) 0.032(2) 0.004(2) 0.006(2) -0.005(2)
O6 0.046(2) 0.050(3) 0.031(2) -0.002(2) 0.0129(19) -0.009(2)
O7 0.054(3) 0.091(4) 0.037(3) 0.006(3) -0.003(2) -0.011(3)
O8 0.053(3) 0.107(5) 0.053(3) -0.004(3) -0.004(2) -0.025(3)
O9 0.044(3) 0.063(3) 0.035(2) 0.014(2) 0.001(2) -0.007(2)
O10 0.033(2) 0.054(3) 0.028(2) -0.0035(19) 0.0029(17) -0.003(2)
O11 0.047(3) 0.093(4) 0.048(3) 0.014(3) 0.000(2) -0.025(3)
O12 0.037(2) 0.070(3) 0.063(3) 0.005(3) -0.005(2) -0.014(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F3 1.308(5) . ?
C1 F2 1.309(5) . ?
C1 F1 1.335(5) . ?
C1 F3' 1.342(5) . ?
C1 C2 1.492(10) . ?
C2 O1 1.278(8) . ?
C2 C3 1.354(9) . ?
C3 C4 1.452(8) . ?
C3 C51 1.522(9) . ?
C4 O2 1.275(7) . ?
C4 C5 1.453(9) . ?
C5 C6 1.390(8) . ?
C5 C10 1.395(8) . ?
C6 C7 1.361(9) . ?
C6 H6 0.9300 . ?
C7 O3 1.364(8) . ?
C7 C8 1.426(9) . ?
C8 O4 1.362(8) . ?
C8 C9 1.372(9) . ?
C9 C10 1.388(9) . ?
C9 H9 0.9300 . ?
C10 C51 1.496(9) . ?
C11 O3 1.424(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O4 1.407(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 F5 1.311(5) . ?
C13 F4 1.317(5) . ?
C13 F6 1.323(5) . ?
C13 C14 1.495(8) . ?
C14 O5 1.279(7) . ?
C14 C15 1.373(8) . ?
C15 C16 1.427(8) . ?
C15 C50 1.519(8) . ?
C16 O6 1.255(7) . ?
C16 C17 1.475(8) . ?
C17 C22 1.365(8) . ?
C17 C18 1.415(8) . ?
C18 C19 1.379(8) . ?
C18 H18 0.9300 . ?
C19 O7 1.368(7) . ?
C19 C20 1.411(9) . ?
C20 O8 1.365(7) . ?
C20 C21 1.385(9) . ?
C21 C22 1.396(8) . ?
C21 H21 0.9300 . ?
C22 C50 1.512(8) . ?
C23 O7 1.400(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O8 1.428(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 F7 1.317(5) . ?
C25 F8 1.319(5) . ?
C25 F9 1.338(5) . ?
C25 C26 1.515(8) . ?
C26 O9 1.284(7) . ?
C26 C27 1.362(9) . ?
C27 C28 1.427(8) . ?
C27 C49 1.526(8) . ?
C28 O10 1.262(7) . ?
C28 C29 1.466(9) . ?
C29 C34 1.384(8) . ?
C29 C30 1.388(9) . ?
C30 C31 1.361(8) . ?
C30 H30 0.9300 . ?
C31 O11 1.362(8) . ?
C31 C32 1.431(8) . ?
C32 O12 1.359(7) . ?
C32 C33 1.374(9) . ?
C33 C34 1.396(9) . ?
C33 H33 0.9300 . ?
C34 C49 1.491(9) . ?
C35 O11 1.429(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O12 1.425(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N4 1.367(7) . ?
C37 C41 1.397(9) . ?
C37 C48 1.445(8) . ?
C38 N4 1.335(8) . ?
C38 C39 1.385(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.442(9) . ?
C42 C43 1.339(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.433(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.382(9) . ?
C44 C48 1.418(8) . ?
C45 C46 1.341(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.395(9) . ?
C46 H46 0.9300 . ?
C47 N5 1.325(8) . ?
C47 H47 0.9300 . ?
C48 N5 1.361(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
F3' F3 1.226(16) . ?
N4 Eu1 2.607(5) . ?
N5 Eu1 2.618(5) . ?
Eu1 O1 2.343(4) . ?
Eu1 O10 2.361(4) . ?
Eu1 O2 2.381(4) . ?
Eu1 O5 2.381(4) . ?
Eu1 O9 2.399(4) . ?
Eu1 O6 2.415(4) . ?

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
F3 C1 F2 120.4(7) . . ?
F3 C1 F1 87.9(7) . . ?
F2 C1 F1 95.7(6) . . ?
F3 C1 F3' 55.1(8) . . ?
F2 C1 F3' 84.9(9) . . ?
F1 C1 F3' 135.2(10) . . ?
F3 C1 C2 116.0(6) . . ?
F2 C1 C2 118.1(6) . . ?
F1 C1 C2 109.8(7) . . ?
F3' C1 C2 109.0(8) . . ?
O1 C2 C3 126.3(6) . . ?
O1 C2 C1 112.7(6) . . ?
C3 C2 C1 121.0(6) . . ?
C2 C3 C4 121.9(6) . . ?
C2 C3 C51 130.4(6) . . ?
C4 C3 C51 107.7(5) . . ?
O2 C4 C3 126.7(6) . . ?
O2 C4 C5 124.5(5) . . ?
C3 C4 C5 108.8(5) . . ?
C6 C5 C10 121.3(6) . . ?
C6 C5 C4 129.8(6) . . ?
C10 C5 C4 108.9(5) . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 O3 126.3(6) . . ?
C6 C7 C8 119.9(6) . . ?
O3 C7 C8 113.8(6) . . ?
O4 C8 C9 124.7(6) . . ?
O4 C8 C7 114.4(6) . . ?
C9 C8 C7 120.8(7) . . ?
C8 C9 C10 119.1(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C5 119.8(6) . . ?
C9 C10 C51 129.2(6) . . ?
C5 C10 C51 111.0(6) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F5 C13 F4 104.4(6) . . ?
F5 C13 F6 103.2(6) . . ?
F4 C13 F6 103.9(5) . . ?
F5 C13 C14 113.1(5) . . ?
F4 C13 C14 119.0(5) . . ?
F6 C13 C14 111.8(5) . . ?
O5 C14 C15 126.8(6) . . ?
O5 C14 C13 112.7(5) . . ?
C15 C14 C13 120.5(6) . . ?
C14 C15 C16 121.6(6) . . ?
C14 C15 C50 128.7(6) . . ?
C16 C15 C50 109.7(5) . . ?
O6 C16 C15 128.2(5) . . ?
O6 C16 C17 124.4(5) . . ?
C15 C16 C17 107.4(5) . . ?
C22 C17 C18 121.7(6) . . ?
C22 C17 C16 109.3(5) . . ?
C18 C17 C16 128.9(6) . . ?
C19 C18 C17 117.5(6) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
O7 C19 C18 124.1(6) . . ?
O7 C19 C20 115.2(5) . . ?
C18 C19 C20 120.7(6) . . ?
O8 C20 C21 124.5(6) . . ?
O8 C20 C19 114.5(6) . . ?
C21 C20 C19 121.0(6) . . ?
C20 C21 C22 118.1(6) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C17 C22 C21 121.0(6) . . ?
C17 C22 C50 111.6(5) . . ?
C21 C22 C50 127.4(6) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F7 C25 F8 108.8(6) . . ?
F7 C25 F9 102.2(5) . . ?
F8 C25 F9 103.2(5) . . ?
F7 C25 C26 114.8(5) . . ?
F8 C25 C26 113.5(5) . . ?
F9 C25 C26 113.2(5) . . ?
O9 C26 C27 127.6(6) . . ?
O9 C26 C25 112.4(6) . . ?
C27 C26 C25 120.0(5) . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 C49 129.9(6) . . ?
C28 C27 C49 109.1(6) . . ?
O10 C28 C27 128.3(6) . . ?
O10 C28 C29 123.5(5) . . ?
C27 C28 C29 108.2(5) . . ?
C34 C29 C30 123.0(6) . . ?
C34 C29 C28 108.5(6) . . ?
C30 C29 C28 128.4(5) . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 O11 125.7(5) . . ?
C30 C31 C32 119.8(6) . . ?
O11 C31 C32 114.6(6) . . ?
O12 C32 C33 125.7(5) . . ?
O12 C32 C31 113.7(6) . . ?
C33 C32 C31 120.6(6) . . ?
C32 C33 C34 119.6(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 118.4(6) . . ?
C29 C34 C49 111.9(5) . . ?
C33 C34 C49 129.7(5) . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C41 122.0(6) . . ?
N4 C37 C48 117.7(6) . . ?
C41 C37 C48 120.3(6) . . ?
N4 C38 C39 124.1(7) . . ?
N4 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
C40 C39 C38 118.7(7) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 119.3(7) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C37 C41 C40 118.6(6) . . ?
C37 C41 C42 119.2(7) . . ?
C40 C41 C42 122.2(7) . . ?
C43 C42 C41 120.3(7) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 122.8(7) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C45 C44 C48 117.6(6) . . ?
C45 C44 C43 124.3(6) . . ?
C48 C44 C43 118.1(6) . . ?
C46 C45 C44 119.9(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 119.7(7) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
N5 C47 C46 123.5(7) . . ?
N5 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
N5 C48 C44 122.6(6) . . ?
N5 C48 C37 118.2(5) . . ?
C44 C48 C37 119.3(6) . . ?
C34 C49 C27 102.3(5) . . ?
C34 C49 H49A 111.3 . . ?
C27 C49 H49A 111.3 . . ?
C34 C49 H49B 111.3 . . ?
C27 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C22 C50 C15 102.0(5) . . ?
C22 C50 H50A 111.4 . . ?
C15 C50 H50A 111.4 . . ?
C22 C50 H50B 111.4 . . ?
C15 C50 H50B 111.4 . . ?
H50A C50 H50B 109.2 . . ?
C10 C51 C3 103.6(5) . . ?
C10 C51 H51A 111.0 . . ?
C3 C51 H51A 111.0 . . ?
C10 C51 H51B 111.0 . . ?
C3 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
F3 F3' C1 61.0(5) . . ?
F3' F3 C1 63.8(5) . . ?
C38 N4 C37 117.2(6) . . ?
C38 N4 Eu1 121.9(4) . . ?
C37 N4 Eu1 120.6(4) . . ?
C47 N5 C48 116.8(5) . . ?
C47 N5 Eu1 122.7(4) . . ?
C48 N5 Eu1 120.2(4) . . ?
O1 Eu1 O10 137.92(14) . . ?
O1 Eu1 O2 72.22(14) . . ?
O10 Eu1 O2 149.07(14) . . ?
O1 Eu1 O5 79.96(16) . . ?
O10 Eu1 O5 75.77(15) . . ?
O2 Eu1 O5 125.99(16) . . ?
O1 Eu1 O9 143.54(16) . . ?
O10 Eu1 O9 72.36(14) . . ?
O2 Eu1 O9 77.07(15) . . ?
O5 Eu1 O9 135.28(14) . . ?
O1 Eu1 O6 121.16(17) . . ?
O10 Eu1 O6 82.79(14) . . ?
O2 Eu1 O6 84.35(14) . . ?
O5 Eu1 O6 71.79(14) . . ?
O9 Eu1 O6 73.79(15) . . ?
O1 Eu1 N4 81.54(17) . . ?
O10 Eu1 N4 98.17(15) . . ?
O2 Eu1 N4 76.72(16) . . ?
O5 Eu1 N4 143.35(15) . . ?
O9 Eu1 N4 72.58(15) . . ?
O6 Eu1 N4 144.26(15) . . ?
O1 Eu1 N5 70.67(16) . . ?
O10 Eu1 N5 72.02(14) . . ?
O2 Eu1 N5 127.91(15) . . ?
O5 Eu1 N5 81.21(16) . . ?
O9 Eu1 N5 116.54(16) . . ?
O6 Eu1 N5 146.86(15) . . ?
N4 Eu1 N5 62.83(16) . . ?
C2 O1 Eu1 131.3(4) . . ?
C4 O2 Eu1 128.0(4) . . ?
C7 O3 C11 117.1(6) . . ?
C8 O4 C12 117.8(6) . . ?
C14 O5 Eu1 127.9(4) . . ?
C16 O6 Eu1 124.3(4) . . ?
C19 O7 C23 117.1(5) . . ?
C20 O8 C24 117.8(6) . . ?
C26 O9 Eu1 129.6(4) . . ?
C28 O10 Eu1 127.7(4) . . ?
C31 O11 C35 115.9(5) . . ?
C32 O12 C36 117.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F3 C1 C2 O1 31.7(11) . . . . ?
F2 C1 C2 O1 -174.1(7) . . . . ?
F1 C1 C2 O1 -65.9(8) . . . . ?
F3' C1 C2 O1 91.4(12) . . . . ?
F3 C1 C2 C3 -144.9(8) . . . . ?
F2 C1 C2 C3 9.3(12) . . . . ?
F1 C1 C2 C3 117.5(8) . . . . ?
F3' C1 C2 C3 -85.2(12) . . . . ?
O1 C2 C3 C4 1.6(12) . . . . ?
C1 C2 C3 C4 177.7(7) . . . . ?
O1 C2 C3 C51 -179.1(7) . . . . ?
C1 C2 C3 C51 -3.0(13) . . . . ?
C2 C3 C4 O2 -0.9(11) . . . . ?
C51 C3 C4 O2 179.7(6) . . . . ?
C2 C3 C4 C5 -178.8(7) . . . . ?
C51 C3 C4 C5 1.8(8) . . . . ?
O2 C4 C5 C6 -1.9(12) . . . . ?
C3 C4 C5 C6 176.1(7) . . . . ?
O2 C4 C5 C10 -179.7(6) . . . . ?
C3 C4 C5 C10 -1.7(8) . . . . ?
C10 C5 C6 C7 -0.1(10) . . . . ?
C4 C5 C6 C7 -177.7(7) . . . . ?
C5 C6 C7 O3 177.5(7) . . . . ?
C5 C6 C7 C8 -1.8(10) . . . . ?
C6 C7 C8 O4 -178.0(6) . . . . ?
O3 C7 C8 O4 2.6(9) . . . . ?
C6 C7 C8 C9 3.1(11) . . . . ?
O3 C7 C8 C9 -176.3(7) . . . . ?
O4 C8 C9 C10 178.9(7) . . . . ?
C7 C8 C9 C10 -2.3(11) . . . . ?
C8 C9 C10 C5 0.3(11) . . . . ?
C8 C9 C10 C51 177.8(7) . . . . ?
C6 C5 C10 C9 0.9(10) . . . . ?
C4 C5 C10 C9 179.0(6) . . . . ?
C6 C5 C10 C51 -177.0(6) . . . . ?
C4 C5 C10 C51 1.0(8) . . . . ?
F5 C13 C14 O5 52.6(8) . . . . ?
F4 C13 C14 O5 175.6(6) . . . . ?
F6 C13 C14 O5 -63.3(7) . . . . ?
F5 C13 C14 C15 -127.6(7) . . . . ?
F4 C13 C14 C15 -4.5(9) . . . . ?
F6 C13 C14 C15 116.6(7) . . . . ?
O5 C14 C15 C16 -4.1(10) . . . . ?
C13 C14 C15 C16 176.0(6) . . . . ?
O5 C14 C15 C50 174.8(6) . . . . ?
C13 C14 C15 C50 -5.1(10) . . . . ?
C14 C15 C16 O6 -0.3(10) . . . . ?
C50 C15 C16 O6 -179.4(6) . . . . ?
C14 C15 C16 C17 179.5(6) . . . . ?
C50 C15 C16 C17 0.4(7) . . . . ?
O6 C16 C17 C22 178.6(6) . . . . ?
C15 C16 C17 C22 -1.2(7) . . . . ?
O6 C16 C17 C18 -0.6(11) . . . . ?
C15 C16 C17 C18 179.6(6) . . . . ?
C22 C17 C18 C19 -0.4(9) . . . . ?
C16 C17 C18 C19 178.7(6) . . . . ?
C17 C18 C19 O7 179.1(6) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
O7 C19 C20 O8 1.2(9) . . . . ?
C18 C19 C20 O8 -179.7(6) . . . . ?
O7 C19 C20 C21 -179.6(6) . . . . ?
C18 C19 C20 C21 -0.5(11) . . . . ?
O8 C20 C21 C22 -179.6(7) . . . . ?
C19 C20 C21 C22 1.2(10) . . . . ?
C18 C17 C22 C21 1.1(10) . . . . ?
C16 C17 C22 C21 -178.1(6) . . . . ?
C18 C17 C22 C50 -179.2(6) . . . . ?
C16 C17 C22 C50 1.5(7) . . . . ?
C20 C21 C22 C17 -1.5(10) . . . . ?
C20 C21 C22 C50 178.9(6) . . . . ?
F7 C25 C26 O9 3.8(8) . . . . ?
F8 C25 C26 O9 129.8(6) . . . . ?
F9 C25 C26 O9 -113.0(6) . . . . ?
F7 C25 C26 C27 -178.4(6) . . . . ?
F8 C25 C26 C27 -52.5(8) . . . . ?
F9 C25 C26 C27 64.7(8) . . . . ?
O9 C26 C27 C28 -9.0(11) . . . . ?
C25 C26 C27 C28 173.7(6) . . . . ?
O9 C26 C27 C49 172.3(7) . . . . ?
C25 C26 C27 C49 -5.0(11) . . . . ?
C26 C27 C28 O10 2.1(11) . . . . ?
C49 C27 C28 O10 -178.9(6) . . . . ?
C26 C27 C28 C29 -177.9(6) . . . . ?
C49 C27 C28 C29 1.0(7) . . . . ?
O10 C28 C29 C34 178.0(6) . . . . ?
C27 C28 C29 C34 -1.9(7) . . . . ?
O10 C28 C29 C30 -0.1(11) . . . . ?
C27 C28 C29 C30 179.9(7) . . . . ?
C34 C29 C30 C31 0.1(10) . . . . ?
C28 C29 C30 C31 178.1(7) . . . . ?
C29 C30 C31 O11 178.3(7) . . . . ?
C29 C30 C31 C32 -1.4(10) . . . . ?
C30 C31 C32 O12 -178.9(6) . . . . ?
O11 C31 C32 O12 1.4(9) . . . . ?
C30 C31 C32 C33 1.2(11) . . . . ?
O11 C31 C32 C33 -178.6(7) . . . . ?
O12 C32 C33 C34 -179.6(6) . . . . ?
C31 C32 C33 C34 0.4(10) . . . . ?
C30 C29 C34 C33 1.4(10) . . . . ?
C28 C29 C34 C33 -176.9(6) . . . . ?
C30 C29 C34 C49 -179.6(6) . . . . ?
C28 C29 C34 C49 2.1(8) . . . . ?
C32 C33 C34 C29 -1.6(10) . . . . ?
C32 C33 C34 C49 179.6(7) . . . . ?
N4 C38 C39 C40 2.1(11) . . . . ?
C38 C39 C40 C41 0.7(11) . . . . ?
N4 C37 C41 C40 2.2(10) . . . . ?
C48 C37 C41 C40 -178.5(6) . . . . ?
N4 C37 C41 C42 -177.3(6) . . . . ?
C48 C37 C41 C42 1.9(9) . . . . ?
C39 C40 C41 C37 -2.7(10) . . . . ?
C39 C40 C41 C42 176.9(7) . . . . ?
C37 C41 C42 C43 -0.2(10) . . . . ?
C40 C41 C42 C43 -179.8(7) . . . . ?
C41 C42 C43 C44 -2.0(11) . . . . ?
C42 C43 C44 C45 -176.3(7) . . . . ?
C42 C43 C44 C48 2.5(10) . . . . ?
C48 C44 C45 C46 -1.7(9) . . . . ?
C43 C44 C45 C46 177.2(7) . . . . ?
C44 C45 C46 C47 2.5(10) . . . . ?
C45 C46 C47 N5 -1.3(11) . . . . ?
C45 C44 C48 N5 -0.5(9) . . . . ?
C43 C44 C48 N5 -179.5(6) . . . . ?
C45 C44 C48 C37 178.2(5) . . . . ?
C43 C44 C48 C37 -0.7(9) . . . . ?
N4 C37 C48 N5 -3.3(8) . . . . ?
C41 C37 C48 N5 177.4(6) . . . . ?
N4 C37 C48 C44 177.9(5) . . . . ?
C41 C37 C48 C44 -1.4(9) . . . . ?
C29 C34 C49 C27 -1.4(8) . . . . ?
C33 C34 C49 C27 177.5(7) . . . . ?
C26 C27 C49 C34 179.0(7) . . . . ?
C28 C27 C49 C34 0.2(7) . . . . ?
C17 C22 C50 C15 -1.2(7) . . . . ?
C21 C22 C50 C15 178.4(6) . . . . ?
C14 C15 C50 C22 -178.6(6) . . . . ?
C16 C15 C50 C22 0.4(7) . . . . ?
C9 C10 C51 C3 -177.6(7) . . . . ?
C5 C10 C51 C3 0.0(8) . . . . ?
C2 C3 C51 C10 179.5(8) . . . . ?
C4 C3 C51 C10 -1.1(8) . . . . ?
F2 C1 F3' F3 132.9(8) . . . . ?
F1 C1 F3' F3 40.0(14) . . . . ?
C2 C1 F3' F3 -109.0(7) . . . . ?
F2 C1 F3 F3' -57.7(11) . . . . ?
F1 C1 F3 F3' -153.1(10) . . . . ?
C2 C1 F3 F3' 95.8(10) . . . . ?
C39 C38 N4 C37 -2.5(10) . . . . ?
C39 C38 N4 Eu1 170.6(5) . . . . ?
C41 C37 N4 C38 0.3(9) . . . . ?
C48 C37 N4 C38 -178.9(5) . . . . ?
C41 C37 N4 Eu1 -172.8(5) . . . . ?
C48 C37 N4 Eu1 7.9(7) . . . . ?
C46 C47 N5 C48 -0.9(9) . . . . ?
C46 C47 N5 Eu1 -175.0(5) . . . . ?
C44 C48 N5 C47 1.8(8) . . . . ?
C37 C48 N5 C47 -176.9(5) . . . . ?
C44 C48 N5 Eu1 176.0(4) . . . . ?
C37 C48 N5 Eu1 -2.7(7) . . . . ?
C38 N4 Eu1 O1 -106.7(5) . . . . ?
C37 N4 Eu1 O1 66.1(4) . . . . ?
C38 N4 Eu1 O10 115.8(5) . . . . ?
C37 N4 Eu1 O10 -71.3(4) . . . . ?
C38 N4 Eu1 O2 -33.1(5) . . . . ?
C37 N4 Eu1 O2 139.8(5) . . . . ?
C38 N4 Eu1 O5 -167.1(4) . . . . ?
C37 N4 Eu1 O5 5.8(6) . . . . ?
C38 N4 Eu1 O9 47.3(5) . . . . ?
C37 N4 Eu1 O9 -139.9(5) . . . . ?
C38 N4 Eu1 O6 26.8(6) . . . . ?
C37 N4 Eu1 O6 -160.3(4) . . . . ?
C38 N4 Eu1 N5 -179.3(5) . . . . ?
C37 N4 Eu1 N5 -6.4(4) . . . . ?
C47 N5 Eu1 O1 88.2(5) . . . . ?
C48 N5 Eu1 O1 -85.7(4) . . . . ?
C47 N5 Eu1 O10 -72.0(5) . . . . ?
C48 N5 Eu1 O10 114.1(4) . . . . ?
C47 N5 Eu1 O2 135.1(4) . . . . ?
C48 N5 Eu1 O2 -38.8(5) . . . . ?
C47 N5 Eu1 O5 5.8(5) . . . . ?
C48 N5 Eu1 O5 -168.1(4) . . . . ?
C47 N5 Eu1 O9 -130.8(4) . . . . ?
C48 N5 Eu1 O9 55.3(5) . . . . ?
C47 N5 Eu1 O6 -29.6(6) . . . . ?
C48 N5 Eu1 O6 156.5(4) . . . . ?
C47 N5 Eu1 N4 178.4(5) . . . . ?
C48 N5 Eu1 N4 4.6(4) . . . . ?
C3 C2 O1 Eu1 28.0(11) . . . . ?
C1 C2 O1 Eu1 -148.4(5) . . . . ?
O10 Eu1 O1 C2 135.2(6) . . . . ?
O2 Eu1 O1 C2 -36.3(6) . . . . ?
O5 Eu1 O1 C2 -169.5(6) . . . . ?
O9 Eu1 O1 C2 -2.4(8) . . . . ?
O6 Eu1 O1 C2 -108.0(6) . . . . ?
N4 Eu1 O1 C2 42.3(6) . . . . ?
N5 Eu1 O1 C2 106.4(6) . . . . ?
C3 C4 O2 Eu1 -27.5(10) . . . . ?
C5 C4 O2 Eu1 150.1(5) . . . . ?
O1 Eu1 O2 C4 34.9(5) . . . . ?
O10 Eu1 O2 C4 -134.0(5) . . . . ?
O5 Eu1 O2 C4 97.6(5) . . . . ?
O9 Eu1 O2 C4 -125.2(6) . . . . ?
O6 Eu1 O2 C4 160.2(5) . . . . ?
N4 Eu1 O2 C4 -50.3(5) . . . . ?
N5 Eu1 O2 C4 -11.4(6) . . . . ?
C6 C7 O3 C11 -3.8(11) . . . . ?
C8 C7 O3 C11 175.5(7) . . . . ?
C9 C8 O4 C12 -2.7(11) . . . . ?
C7 C8 O4 C12 178.4(7) . . . . ?
C15 C14 O5 Eu1 -28.7(9) . . . . ?
C13 C14 O5 Eu1 151.2(4) . . . . ?
O1 Eu1 O5 C14 168.2(5) . . . . ?
O10 Eu1 O5 C14 -46.5(5) . . . . ?
O2 Eu1 O5 C14 109.0(5) . . . . ?
O9 Eu1 O5 C14 -0.9(6) . . . . ?
O6 Eu1 O5 C14 40.5(5) . . . . ?
N4 Eu1 O5 C14 -131.0(5) . . . . ?
N5 Eu1 O5 C14 -120.0(5) . . . . ?
C15 C16 O6 Eu1 35.0(9) . . . . ?
C17 C16 O6 Eu1 -144.8(5) . . . . ?
O1 Eu1 O6 C16 -107.9(5) . . . . ?
O10 Eu1 O6 C16 35.0(5) . . . . ?
O2 Eu1 O6 C16 -173.2(5) . . . . ?
O5 Eu1 O6 C16 -42.3(5) . . . . ?
O9 Eu1 O6 C16 108.7(5) . . . . ?
N4 Eu1 O6 C16 129.0(5) . . . . ?
N5 Eu1 O6 C16 -5.3(6) . . . . ?
C18 C19 O7 C23 -14.9(10) . . . . ?
C20 C19 O7 C23 164.1(7) . . . . ?
C21 C20 O8 C24 3.0(11) . . . . ?
C19 C20 O8 C24 -177.8(7) . . . . ?
C27 C26 O9 Eu1 -18.1(10) . . . . ?
C25 C26 O9 Eu1 159.4(4) . . . . ?
O1 Eu1 O9 C26 -176.7(5) . . . . ?
O10 Eu1 O9 C26 31.6(5) . . . . ?
O2 Eu1 O9 C26 -143.6(6) . . . . ?
O5 Eu1 O9 C26 -15.0(6) . . . . ?
O6 Eu1 O9 C26 -55.8(5) . . . . ?
N4 Eu1 O9 C26 136.4(6) . . . . ?
N5 Eu1 O9 C26 90.2(5) . . . . ?
C27 C28 O10 Eu1 31.2(9) . . . . ?
C29 C28 O10 Eu1 -148.8(5) . . . . ?
O1 Eu1 O10 C28 167.9(5) . . . . ?
O2 Eu1 O10 C28 -27.9(6) . . . . ?
O5 Eu1 O10 C28 111.2(5) . . . . ?
O9 Eu1 O10 C28 -37.0(5) . . . . ?
O6 Eu1 O10 C28 38.2(5) . . . . ?
N4 Eu1 O10 C28 -105.7(5) . . . . ?
N5 Eu1 O10 C28 -163.6(5) . . . . ?
C30 C31 O11 C35 -2.5(11) . . . . ?
C32 C31 O11 C35 177.2(7) . . . . ?
C33 C32 O12 C36 -5.6(10) . . . . ?
C31 C32 O12 C36 174.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 921507'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_lwz06

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H34 F9 O14 Sm, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C41 H40 Cl4 F9 O15 Sm'
_chemical_formula_weight         1235.88

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.774(2)
_cell_length_b                   12.388(3)
_cell_length_c                   18.223(4)
_cell_angle_alpha                78.19(3)
_cell_angle_beta                 88.41(3)
_cell_angle_gamma                70.52(3)
_cell_volume                     2450.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20426
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1234
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_T_max  0.6729
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19263
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8578
_reflns_number_gt                7455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
dfix 1.72 0.01 C40 Cl1 c40 cl2
dfix 1.72 0.01 C40' Cl1' c40' cl2'
dfix 1.72 0.005 c41 cl3
dfix 1.72 0.01 c41 cl4
dfix 1.72 0.01 c41' cl3' c41' cl4

isor 0.005 c40 Cl1 cl2 c40' Cl1' cl2'
isor 0.005 c41 c41' cl3 cl3'

OMIT  -2.00  50.00

 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0908P)^2^+1.0460P] where P=(Fo^2^+2Fc^2^)/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         8578
_refine_ls_number_parameters     682
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.7480(4) 0.3092(4) 0.1857(3) 0.0374(10) Uani 1 1 d . . .
C2 C 0.7487(4) 0.2148(4) 0.1513(3) 0.0371(10) Uani 1 1 d . . .
C3 C 0.8658(4) 0.1116(4) 0.1769(3) 0.0435(11) Uani 1 1 d . . .
H3A H 0.8488 0.0419 0.2019 0.052 Uiso 1 1 calc R . .
H3B H 0.9162 0.0941 0.1350 0.052 Uiso 1 1 calc R . .
C4 C 0.9238(4) 0.1571(4) 0.2305(3) 0.0419(11) Uani 1 1 d . . .
C5 C 1.0321(5) 0.1014(4) 0.2731(3) 0.0505(13) Uani 1 1 d . . .
H5 H 1.0799 0.0256 0.2705 0.061 Uiso 1 1 calc R . .
C6 C 1.0662(5) 0.1618(5) 0.3191(3) 0.0507(13) Uani 1 1 d . . .
C7 C 0.9929(5) 0.2767(5) 0.3245(3) 0.0466(12) Uani 1 1 d . . .
C8 C 0.8876(4) 0.3316(4) 0.2824(3) 0.0404(11) Uani 1 1 d . . .
H8 H 0.8393 0.4072 0.2851 0.048 Uiso 1 1 calc R . .
C9 C 0.8554(4) 0.2700(4) 0.2354(3) 0.0389(10) Uani 1 1 d . . .
C10 C 1.2513(6) 0.0041(6) 0.3599(5) 0.092(3) Uani 1 1 d . . .
H10A H 1.2060 -0.0476 0.3600 0.138 Uiso 1 1 calc R . .
H10B H 1.3069 -0.0249 0.4027 0.138 Uiso 1 1 calc R . .
H10C H 1.2951 0.0082 0.3148 0.138 Uiso 1 1 calc R . .
C11 C 0.9717(7) 0.4401(6) 0.3801(5) 0.078(2) Uani 1 1 d . . .
H11A H 0.9603 0.4911 0.3315 0.117 Uiso 1 1 calc R . .
H11B H 1.0151 0.4651 0.4133 0.117 Uiso 1 1 calc R . .
H11C H 0.8946 0.4427 0.3999 0.117 Uiso 1 1 calc R . .
C12 C 0.6573(4) 0.2236(4) 0.1040(3) 0.0394(10) Uani 1 1 d . . .
C13 C 0.6565(5) 0.1210(5) 0.0703(3) 0.0504(13) Uani 1 1 d . . .
C14 C 0.5566(4) 0.4103(4) 0.3334(3) 0.0369(10) Uani 1 1 d . . .
C15 C 0.5955(4) 0.2850(4) 0.3469(3) 0.0391(10) Uani 1 1 d . . .
C16 C 0.6718(5) 0.2343(4) 0.4199(3) 0.0486(13) Uani 1 1 d . . .
H16A H 0.6373 0.1856 0.4557 0.058 Uiso 1 1 calc R . .
H16B H 0.7538 0.1888 0.4112 0.058 Uiso 1 1 calc R . .
C17 C 0.6670(4) 0.3431(4) 0.4466(3) 0.0430(11) Uani 1 1 d . . .
C18 C 0.7163(5) 0.3515(5) 0.5129(3) 0.0492(13) Uani 1 1 d . . .
H18 H 0.7600 0.2844 0.5470 0.059 Uiso 1 1 calc R . .
C19 C 0.6993(5) 0.4600(5) 0.5270(3) 0.0523(13) Uani 1 1 d . . .
C20 C 0.6350(5) 0.5638(5) 0.4740(3) 0.0458(12) Uani 1 1 d . . .
C21 C 0.5875(4) 0.5561(4) 0.4083(3) 0.0429(11) Uani 1 1 d . . .
H21 H 0.5465 0.6229 0.3730 0.051 Uiso 1 1 calc R . .
C22 C 0.6031(4) 0.4423(4) 0.3963(3) 0.0402(10) Uani 1 1 d . . .
C23 C 0.7781(7) 0.3861(6) 0.6533(3) 0.0703(19) Uani 1 1 d . . .
H23A H 0.7122 0.3585 0.6683 0.105 Uiso 1 1 calc R . .
H23B H 0.8041 0.4118 0.6941 0.105 Uiso 1 1 calc R . .
H23C H 0.8438 0.3239 0.6398 0.105 Uiso 1 1 calc R . .
C24 C 0.5664(7) 0.7712(5) 0.4433(4) 0.077(2) Uani 1 1 d . . .
H24A H 0.6099 0.7738 0.3980 0.115 Uiso 1 1 calc R . .
H24B H 0.5633 0.8367 0.4648 0.115 Uiso 1 1 calc R . .
H24C H 0.4859 0.7748 0.4320 0.115 Uiso 1 1 calc R . .
C25 C 0.5576(4) 0.2273(4) 0.3016(3) 0.0397(11) Uani 1 1 d . . .
C26 C 0.5861(6) 0.0948(5) 0.3252(3) 0.0531(14) Uani 1 1 d . . .
C27 C 0.2061(4) 0.6146(4) 0.0411(3) 0.0354(10) Uani 1 1 d . . .
C28 C 0.1740(4) 0.7139(4) 0.0751(3) 0.0397(11) Uani 1 1 d . . .
C29 C 0.0522(5) 0.8000(4) 0.0412(3) 0.0486(13) Uani 1 1 d . . .
H29A H -0.0068 0.8149 0.0794 0.058 Uiso 1 1 calc R . .
H29B H 0.0594 0.8737 0.0148 0.058 Uiso 1 1 calc R . .
C30 C 0.0199(4) 0.7362(4) -0.0115(3) 0.0433(11) Uani 1 1 d . . .
C31 C -0.0867(5) 0.7703(4) -0.0558(3) 0.0491(13) Uani 1 1 d . . .
H31 H -0.1478 0.8407 -0.0550 0.059 Uiso 1 1 calc R . .
C32 C -0.0991(4) 0.6982(5) -0.1003(3) 0.0461(12) Uani 1 1 d . . .
C33 C -0.0064(4) 0.5903(4) -0.1016(3) 0.0431(11) Uani 1 1 d . . .
C34 C 0.0995(4) 0.5560(4) -0.0580(3) 0.0396(10) Uani 1 1 d . . .
H34 H 0.1613 0.4861 -0.0591 0.048 Uiso 1 1 calc R . .
C35 C 0.1095(4) 0.6305(4) -0.0129(3) 0.0377(10) Uani 1 1 d . . .
C36 C -0.2997(6) 0.8208(6) -0.1433(5) 0.084(2) Uani 1 1 d . . .
H36A H -0.3218 0.8198 -0.0921 0.127 Uiso 1 1 calc R . .
H36B H -0.3658 0.8196 -0.1724 0.127 Uiso 1 1 calc R . .
H36C H -0.2808 0.8904 -0.1631 0.127 Uiso 1 1 calc R . .
C37 C 0.0581(6) 0.4218(5) -0.1559(4) 0.0605(15) Uani 1 1 d . . .
H37A H 0.1274 0.4387 -0.1770 0.091 Uiso 1 1 calc R . .
H37B H 0.0279 0.3846 -0.1884 0.091 Uiso 1 1 calc R . .
H37C H 0.0804 0.3705 -0.1075 0.091 Uiso 1 1 calc R . .
C38 C 0.2449(4) 0.7290(4) 0.1278(3) 0.0409(11) Uani 1 1 d . . .
C39 C 0.2006(5) 0.8395(5) 0.1612(4) 0.0579(15) Uani 1 1 d . . .
C40 C 0.8599(16) 0.8441(14) 0.4598(13) 0.111(7) Uani 0.50 1 d PDU A 1
H40A H 0.7924 0.9017 0.4289 0.133 Uiso 0.50 1 calc PR A 1
H40B H 0.8318 0.8292 0.5102 0.133 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.9682(10) 0.9060(10) 0.4630(7) 0.188(4) Uani 0.50 1 d PDU A 1
Cl2 Cl 0.8959(9) 0.7177(8) 0.4273(6) 0.169(3) Uani 0.50 1 d PDU A 1
C41 C 0.5523(12) 0.819(2) 0.1365(7) 0.088(6) Uani 0.35 1 d PDU B 1
H41A H 0.5041 0.7696 0.1341 0.105 Uiso 0.35 1 calc PR B 1
H41B H 0.5010 0.8995 0.1195 0.105 Uiso 0.35 1 calc PR B 1
Cl3 Cl 0.5978(13) 0.7995(12) 0.2285(7) 0.160(4) Uani 0.35 1 d PDU B 1
C40' C 0.909(3) 0.806(2) 0.4535(9) 0.142(10) Uani 0.50 1 d PDU C 2
H40C H 0.8353 0.8386 0.4780 0.170 Uiso 0.50 1 calc PR C 2
H40D H 0.9662 0.7429 0.4889 0.170 Uiso 0.50 1 calc PR C 2
Cl1' Cl 0.9693(8) 0.9098(8) 0.4122(6) 0.157(3) Uani 0.50 1 d PDU C 2
Cl2' Cl 0.8846(9) 0.7628(9) 0.3734(7) 0.186(4) Uani 0.50 1 d PDU C 2
C41' C 0.6026(14) 0.7369(17) 0.1585(5) 0.126(6) Uani 0.65 1 d PDU B 2
H41C H 0.5180 0.7836 0.1576 0.151 Uiso 0.65 1 calc PR B 2
H41D H 0.6079 0.6566 0.1600 0.151 Uiso 0.65 1 calc PR B 2
Cl3' Cl 0.6743(6) 0.7429(6) 0.2383(4) 0.162(2) Uani 0.65 1 d PDU B 2
Cl4 Cl 0.6657(3) 0.7880(3) 0.07697(19) 0.1242(9) Uani 1 1 d D . .
Sm1 Sm 0.456517(19) 0.458822(18) 0.156912(13) 0.03272(10) Uani 1 1 d . . .
F1 F 0.5876(5) 0.0665(4) 0.1060(3) 0.1045(17) Uani 1 1 d . . .
F2 F 0.6139(5) 0.1565(4) -0.0008(3) 0.0945(16) Uani 1 1 d . . .
F3 F 0.7650(4) 0.0427(4) 0.0670(3) 0.0901(15) Uani 1 1 d . . .
F4 F 0.5290(6) 0.0537(4) 0.2852(3) 0.123(2) Uani 1 1 d . . .
F5 F 0.7015(5) 0.0372(4) 0.3234(4) 0.125(2) Uani 1 1 d . . .
F6 F 0.5601(6) 0.0598(4) 0.3955(3) 0.1076(18) Uani 1 1 d . . .
F7 F 0.2778(5) 0.8470(4) 0.2063(4) 0.126(2) Uani 1 1 d . . .
F8 F 0.1051(5) 0.8380(5) 0.2036(3) 0.1149(18) Uani 1 1 d . . .
F9 F 0.1554(5) 0.9360(3) 0.1119(3) 0.1021(17) Uani 1 1 d . . .
O1 O 0.6694(3) 0.4092(3) 0.1785(2) 0.0402(8) Uani 1 1 d . . .
O2 O 0.5594(3) 0.3127(3) 0.08587(19) 0.0413(8) Uani 1 1 d . . .
O3 O 1.1700(4) 0.1192(4) 0.3634(3) 0.0733(14) Uani 1 1 d . . .
O4 O 1.0380(4) 0.3245(4) 0.3737(3) 0.0643(12) Uani 1 1 d . . .
O5 O 0.5010(3) 0.2711(3) 0.23867(19) 0.0423(8) Uani 1 1 d . . .
O6 O 0.4917(3) 0.4837(3) 0.27903(19) 0.0417(8) Uani 1 1 d . . .
O7 O 0.7400(4) 0.4812(4) 0.5905(2) 0.0693(12) Uani 1 1 d . . .
O8 O 0.6261(4) 0.6649(4) 0.4954(2) 0.0631(11) Uani 1 1 d . . .
O9 O 0.3465(3) 0.6593(3) 0.1558(2) 0.0447(8) Uani 1 1 d . . .
O10 O 0.3020(3) 0.5253(3) 0.05400(19) 0.0394(7) Uani 1 1 d . . .
O11 O -0.1961(3) 0.7197(4) -0.1465(3) 0.0616(11) Uani 1 1 d . . .
O12 O -0.0329(3) 0.5276(3) -0.1481(2) 0.0521(9) Uani 1 1 d . . .
O13 O 0.5404(3) 0.5735(3) 0.05672(18) 0.0397(7) Uani 1 1 d . . .
H131 H 0.5043 0.6278 0.0198 0.060 Uiso 1 1 d R . .
H132 H 0.6111 0.5365 0.0449 0.060 Uiso 1 1 d R . .
O14 O 0.2705(3) 0.4399(3) 0.2139(2) 0.0472(8) Uani 1 1 d . . .
H141 H 0.2513 0.5138 0.2093 0.071 Uiso 1 1 d R . .
H142 H 0.2109 0.4213 0.2027 0.071 Uiso 1 1 d R . .
O15 O 0.3004(4) 0.2987(4) 0.3547(2) 0.0659(11) Uani 1 1 d . . .
H151 H 0.2542 0.3662 0.3597 0.099 Uiso 1 1 d R . .
H152 H 0.2620 0.2505 0.3643 0.099 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.038(2) 0.037(2) 0.034(2) -0.0035(19) -0.0015(19) -0.010(2)
C2 0.032(2) 0.034(2) 0.040(3) -0.0067(19) 0.0005(19) -0.0053(19)
C3 0.041(2) 0.033(2) 0.050(3) -0.009(2) -0.004(2) -0.003(2)
C4 0.037(2) 0.035(2) 0.048(3) -0.005(2) -0.001(2) -0.007(2)
C5 0.041(3) 0.038(3) 0.061(3) -0.010(2) -0.011(2) 0.002(2)
C6 0.038(3) 0.047(3) 0.060(3) -0.003(2) -0.014(2) -0.009(2)
C7 0.046(3) 0.049(3) 0.047(3) -0.007(2) -0.007(2) -0.019(2)
C8 0.037(2) 0.036(2) 0.047(3) -0.006(2) 0.001(2) -0.012(2)
C9 0.035(2) 0.038(2) 0.039(3) 0.000(2) -0.002(2) -0.010(2)
C10 0.059(4) 0.067(4) 0.128(7) -0.021(4) -0.040(4) 0.013(3)
C11 0.079(4) 0.059(4) 0.093(5) -0.031(4) -0.029(4) -0.010(3)
C12 0.045(3) 0.032(2) 0.038(3) -0.0080(19) 0.003(2) -0.009(2)
C13 0.053(3) 0.042(3) 0.057(3) -0.016(2) -0.006(3) -0.012(2)
C14 0.034(2) 0.037(2) 0.035(2) -0.0078(19) -0.0015(19) -0.0054(19)
C15 0.039(2) 0.038(2) 0.035(3) -0.0084(19) -0.003(2) -0.007(2)
C16 0.055(3) 0.043(3) 0.042(3) -0.004(2) -0.014(2) -0.010(2)
C17 0.041(2) 0.047(3) 0.036(3) -0.005(2) -0.005(2) -0.009(2)
C18 0.050(3) 0.054(3) 0.038(3) -0.004(2) -0.010(2) -0.012(2)
C19 0.062(3) 0.061(3) 0.038(3) -0.015(2) -0.006(2) -0.022(3)
C20 0.052(3) 0.049(3) 0.041(3) -0.012(2) -0.002(2) -0.021(2)
C21 0.044(3) 0.044(3) 0.038(3) -0.009(2) -0.003(2) -0.011(2)
C22 0.042(2) 0.041(2) 0.034(2) -0.0051(19) -0.004(2) -0.010(2)
C23 0.087(5) 0.074(4) 0.038(3) -0.013(3) -0.018(3) -0.008(4)
C24 0.106(6) 0.047(3) 0.079(5) -0.018(3) -0.010(4) -0.025(4)
C25 0.037(2) 0.038(2) 0.040(3) -0.004(2) -0.003(2) -0.010(2)
C26 0.065(3) 0.036(3) 0.053(3) -0.003(2) -0.012(3) -0.013(3)
C27 0.037(2) 0.033(2) 0.034(2) -0.0043(18) -0.0035(19) -0.0093(19)
C28 0.033(2) 0.031(2) 0.047(3) -0.010(2) -0.011(2) 0.0026(19)
C29 0.045(3) 0.036(2) 0.060(3) -0.010(2) -0.018(2) -0.005(2)
C30 0.041(2) 0.041(3) 0.046(3) -0.003(2) -0.009(2) -0.014(2)
C31 0.041(3) 0.038(2) 0.060(3) -0.001(2) -0.018(2) -0.008(2)
C32 0.039(3) 0.049(3) 0.046(3) 0.004(2) -0.012(2) -0.017(2)
C33 0.044(3) 0.049(3) 0.038(3) -0.002(2) -0.009(2) -0.021(2)
C34 0.038(2) 0.042(2) 0.038(3) -0.003(2) -0.003(2) -0.014(2)
C35 0.036(2) 0.035(2) 0.038(3) -0.0006(19) -0.0051(19) -0.011(2)
C36 0.054(4) 0.075(4) 0.105(6) -0.018(4) -0.043(4) 0.008(3)
C37 0.077(4) 0.064(4) 0.052(3) -0.018(3) -0.002(3) -0.034(3)
C38 0.044(3) 0.031(2) 0.042(3) -0.014(2) -0.007(2) 0.000(2)
C39 0.056(3) 0.048(3) 0.063(4) -0.027(3) -0.012(3) 0.002(3)
C40 0.111(8) 0.110(8) 0.105(8) -0.017(5) 0.004(5) -0.031(5)
Cl1 0.186(5) 0.193(6) 0.179(6) -0.036(4) 0.014(4) -0.058(4)
Cl2 0.174(5) 0.166(5) 0.169(5) -0.041(4) 0.008(4) -0.056(4)
C41 0.089(8) 0.088(8) 0.090(8) -0.016(5) 0.000(5) -0.036(5)
Cl3 0.180(6) 0.167(6) 0.143(6) -0.045(4) -0.008(4) -0.063(4)
C40' 0.143(11) 0.140(11) 0.141(11) -0.026(5) 0.008(5) -0.045(6)
Cl1' 0.139(4) 0.153(4) 0.173(5) -0.020(4) -0.002(4) -0.050(3)
Cl2' 0.176(5) 0.176(5) 0.190(5) -0.047(4) 0.014(4) -0.032(4)
C41' 0.125(7) 0.133(7) 0.130(7) -0.045(5) 0.000(5) -0.044(5)
Cl3' 0.164(4) 0.178(4) 0.142(4) -0.066(3) 0.035(3) -0.038(3)
Cl4 0.127(2) 0.1105(19) 0.136(2) -0.0245(17) -0.0168(18) -0.0397(17)
Sm1 0.03373(15) 0.02993(14) 0.03116(15) -0.00742(9) -0.00708(9) -0.00502(10)
F1 0.133(4) 0.077(3) 0.140(5) -0.054(3) 0.054(4) -0.068(3)
F2 0.125(4) 0.066(2) 0.082(3) -0.038(2) -0.044(3) 0.001(2)
F3 0.068(2) 0.070(2) 0.128(4) -0.066(3) -0.022(2) 0.011(2)
F4 0.200(6) 0.049(2) 0.123(4) 0.005(2) -0.090(4) -0.052(3)
F5 0.089(3) 0.047(2) 0.205(7) 0.004(3) 0.006(4) 0.005(2)
F6 0.196(6) 0.067(3) 0.068(3) 0.005(2) 0.016(3) -0.066(3)
F7 0.114(4) 0.078(3) 0.179(6) -0.088(3) -0.075(4) 0.022(3)
F8 0.129(4) 0.102(3) 0.122(4) -0.068(3) 0.054(4) -0.026(3)
F9 0.169(5) 0.0339(17) 0.084(3) -0.0162(18) -0.028(3) -0.005(2)
O1 0.0393(17) 0.0288(15) 0.048(2) -0.0055(14) -0.0075(15) -0.0059(14)
O2 0.0432(18) 0.0352(16) 0.0391(18) -0.0077(14) -0.0081(15) -0.0040(15)
O3 0.052(2) 0.060(2) 0.095(4) -0.015(2) -0.037(2) 0.000(2)
O4 0.060(2) 0.057(2) 0.077(3) -0.019(2) -0.025(2) -0.015(2)
O5 0.0506(19) 0.0382(17) 0.0372(18) -0.0069(14) -0.0091(15) -0.0136(15)
O6 0.0439(18) 0.0403(17) 0.0352(18) -0.0095(14) -0.0067(15) -0.0050(15)
O7 0.096(3) 0.067(3) 0.044(2) -0.012(2) -0.027(2) -0.025(2)
O8 0.088(3) 0.056(2) 0.051(2) -0.0175(19) -0.011(2) -0.027(2)
O9 0.0450(19) 0.0349(17) 0.049(2) -0.0156(15) -0.0136(16) -0.0008(15)
O10 0.0386(17) 0.0358(16) 0.0391(18) -0.0113(14) -0.0085(14) -0.0035(14)
O11 0.048(2) 0.058(2) 0.075(3) -0.005(2) -0.027(2) -0.0172(19)
O12 0.049(2) 0.059(2) 0.053(2) -0.0131(18) -0.0106(17) -0.0217(18)
O13 0.0453(18) 0.0329(15) 0.0353(17) -0.0060(13) -0.0042(14) -0.0061(14)
O14 0.0375(17) 0.057(2) 0.052(2) -0.0142(17) -0.0008(15) -0.0202(16)
O15 0.070(3) 0.083(3) 0.059(3) -0.021(2) 0.007(2) -0.040(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
C1 O1 1.259(6) . ?
C1 C2 1.433(7) . ?
C1 C9 1.458(6) . ?
C2 C12 1.358(7) . ?
C2 C3 1.539(6) . ?
C3 C4 1.502(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.382(7) . ?
C4 C5 1.398(7) . ?
C5 C6 1.378(8) . ?
C5 H5 0.9300 . ?
C6 O3 1.368(6) . ?
C6 C7 1.419(8) . ?
C7 C8 1.365(7) . ?
C7 O4 1.375(7) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9300 . ?
C10 O3 1.441(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O4 1.411(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O2 1.297(6) . ?
C12 C13 1.523(7) . ?
C13 F1 1.300(7) . ?
C13 F3 1.331(7) . ?
C13 F2 1.334(7) . ?
C14 O6 1.266(5) . ?
C14 C15 1.433(6) . ?
C14 C22 1.461(7) . ?
C15 C25 1.367(7) . ?
C15 C16 1.522(6) . ?
C16 C17 1.507(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.371(6) . ?
C17 C18 1.391(7) . ?
C18 C19 1.368(8) . ?
C18 H18 0.9300 . ?
C19 O7 1.370(6) . ?
C19 C20 1.429(8) . ?
C20 O8 1.357(7) . ?
C20 C21 1.369(7) . ?
C21 C22 1.422(7) . ?
C21 H21 0.9300 . ?
C23 O7 1.421(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O8 1.428(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O5 1.265(6) . ?
C25 C26 1.531(7) . ?
C26 F4 1.285(7) . ?
C26 F5 1.311(8) . ?
C26 F6 1.327(8) . ?
C27 O10 1.276(5) . ?
C27 C28 1.424(7) . ?
C27 C35 1.460(6) . ?
C28 C38 1.370(7) . ?
C28 C29 1.528(6) . ?
C29 C30 1.492(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.385(7) . ?
C30 C31 1.403(7) . ?
C31 C32 1.365(8) . ?
C31 H31 0.9300 . ?
C32 O11 1.359(6) . ?
C32 C33 1.420(8) . ?
C33 O12 1.366(6) . ?
C33 C34 1.389(6) . ?
C34 C35 1.389(7) . ?
C34 H34 0.9300 . ?
C36 O11 1.438(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O12 1.420(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O9 1.266(6) . ?
C38 C39 1.537(7) . ?
C39 F7 1.281(7) . ?
C39 F9 1.298(7) . ?
C39 F8 1.349(8) . ?
C40 Cl1 1.700(10) . ?
C40 Cl2 1.706(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 Cl4 1.690(10) . ?
C41 Cl3 1.719(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40' Cl1' 1.702(10) . ?
C40' Cl2' 1.717(10) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' Cl3' 1.728(9) . ?
C41' Cl4 1.740(9) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
Sm1 O6 2.374(3) . ?
Sm1 O9 2.384(3) . ?
Sm1 O5 2.390(3) . ?
Sm1 O1 2.397(3) . ?
Sm1 O2 2.414(4) . ?
Sm1 O14 2.459(3) . ?
Sm1 O10 2.462(3) . ?
Sm1 O13 2.470(3) . ?
Sm1 H141 2.5008 . ?
O13 H131 0.8523 . ?
O13 H132 0.8518 . ?
O14 H141 0.8525 . ?
O14 H142 0.8508 . ?
O15 H151 0.8532 . ?
O15 H152 0.8504 . ?

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
O1 C1 C2 128.4(4) . . ?
O1 C1 C9 123.1(5) . . ?
C2 C1 C9 108.4(4) . . ?
C12 C2 C1 122.1(4) . . ?
C12 C2 C3 129.4(5) . . ?
C1 C2 C3 108.5(4) . . ?
C4 C3 C2 102.2(4) . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 119.4(5) . . ?
C9 C4 C3 111.5(4) . . ?
C5 C4 C3 129.1(5) . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
O3 C6 C5 124.8(5) . . ?
O3 C6 C7 113.9(5) . . ?
C5 C6 C7 121.3(4) . . ?
C8 C7 O4 125.0(5) . . ?
C8 C7 C6 120.5(5) . . ?
O4 C7 C6 114.4(4) . . ?
C7 C8 C9 117.4(5) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
C4 C9 C8 123.1(4) . . ?
C4 C9 C1 109.2(4) . . ?
C8 C9 C1 127.7(4) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C2 126.3(5) . . ?
O2 C12 C13 111.9(4) . . ?
C2 C12 C13 121.7(4) . . ?
F1 C13 F3 108.2(5) . . ?
F1 C13 F2 106.1(5) . . ?
F3 C13 F2 104.1(5) . . ?
F1 C13 C12 112.0(5) . . ?
F3 C13 C12 114.3(5) . . ?
F2 C13 C12 111.5(4) . . ?
O6 C14 C15 128.5(4) . . ?
O6 C14 C22 123.9(4) . . ?
C15 C14 C22 107.5(4) . . ?
C25 C15 C14 121.9(4) . . ?
C25 C15 C16 128.6(4) . . ?
C14 C15 C16 109.3(4) . . ?
C17 C16 C15 102.1(4) . . ?
C17 C16 H16A 111.4 . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C15 C16 H16B 111.4 . . ?
H16A C16 H16B 109.2 . . ?
C22 C17 C18 120.2(5) . . ?
C22 C17 C16 111.3(4) . . ?
C18 C17 C16 128.4(5) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 O7 125.3(5) . . ?
C18 C19 C20 121.0(5) . . ?
O7 C19 C20 113.7(5) . . ?
O8 C20 C21 125.3(5) . . ?
O8 C20 C19 114.4(5) . . ?
C21 C20 C19 120.3(5) . . ?
C20 C21 C22 117.5(5) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C17 C22 C21 121.9(5) . . ?
C17 C22 C14 109.7(4) . . ?
C21 C22 C14 128.4(4) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 C15 127.0(4) . . ?
O5 C25 C26 113.4(4) . . ?
C15 C25 C26 119.6(4) . . ?
F4 C26 F5 107.8(6) . . ?
F4 C26 F6 105.1(6) . . ?
F5 C26 F6 103.6(5) . . ?
F4 C26 C25 113.7(4) . . ?
F5 C26 C25 112.1(5) . . ?
F6 C26 C25 113.8(5) . . ?
O10 C27 C28 127.3(4) . . ?
O10 C27 C35 124.1(4) . . ?
C28 C27 C35 108.5(4) . . ?
C38 C28 C27 124.3(4) . . ?
C38 C28 C29 126.6(4) . . ?
C27 C28 C29 109.1(4) . . ?
C30 C29 C28 101.9(4) . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.2 . . ?
C35 C30 C31 119.9(5) . . ?
C35 C30 C29 112.2(4) . . ?
C31 C30 C29 127.9(5) . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
O11 C32 C31 125.5(5) . . ?
O11 C32 C33 113.6(5) . . ?
C31 C32 C33 120.9(4) . . ?
O12 C33 C34 125.4(5) . . ?
O12 C33 C32 113.9(4) . . ?
C34 C33 C32 120.7(5) . . ?
C33 C34 C35 117.3(5) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
C30 C35 C34 122.4(4) . . ?
C30 C35 C27 108.2(4) . . ?
C34 C35 C27 129.3(4) . . ?
O11 C36 H36A 109.5 . . ?
O11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O9 C38 C28 127.5(4) . . ?
O9 C38 C39 112.7(4) . . ?
C28 C38 C39 119.8(4) . . ?
F7 C39 F9 111.7(6) . . ?
F7 C39 F8 104.2(6) . . ?
F9 C39 F8 101.7(5) . . ?
F7 C39 C38 113.9(5) . . ?
F9 C39 C38 114.2(5) . . ?
F8 C39 C38 109.9(5) . . ?
Cl1 C40 Cl2 118.5(11) . . ?
Cl1 C40 H40A 107.7 . . ?
Cl2 C40 H40A 107.7 . . ?
Cl1 C40 H40B 107.7 . . ?
Cl2 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
Cl4 C41 Cl3 114.8(10) . . ?
Cl4 C41 H41A 108.6 . . ?
Cl3 C41 H41A 108.6 . . ?
Cl4 C41 H41B 108.6 . . ?
Cl3 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
Cl1' C40' Cl2' 97.3(9) . . ?
Cl1' C40' H40C 112.3 . . ?
Cl2' C40' H40C 112.3 . . ?
Cl1' C40' H40D 112.3 . . ?
Cl2' C40' H40D 112.3 . . ?
H40C C40' H40D 109.9 . . ?
Cl3' C41' Cl4 112.0(7) . . ?
Cl3' C41' H41C 109.2 . . ?
Cl4 C41' H41C 109.2 . . ?
Cl3' C41' H41D 109.2 . . ?
Cl4 C41' H41D 109.2 . . ?
H41C C41' H41D 107.9 . . ?
C41 Cl4 C41' 33.6(9) . . ?
O6 Sm1 O9 75.22(12) . . ?
O6 Sm1 O5 73.29(12) . . ?
O9 Sm1 O5 139.51(13) . . ?
O6 Sm1 O1 71.54(12) . . ?
O9 Sm1 O1 113.21(12) . . ?
O5 Sm1 O1 79.83(12) . . ?
O6 Sm1 O2 133.01(11) . . ?
O9 Sm1 O2 147.55(12) . . ?
O5 Sm1 O2 72.32(12) . . ?
O1 Sm1 O2 71.69(11) . . ?
O6 Sm1 O14 81.03(12) . . ?
O9 Sm1 O14 80.05(13) . . ?
O5 Sm1 O14 70.50(12) . . ?
O1 Sm1 O14 144.28(12) . . ?
O2 Sm1 O14 115.50(12) . . ?
O6 Sm1 O10 142.26(11) . . ?
O9 Sm1 O10 73.26(11) . . ?
O5 Sm1 O10 121.41(11) . . ?
O1 Sm1 O10 141.07(12) . . ?
O2 Sm1 O10 83.79(11) . . ?
O14 Sm1 O10 73.60(12) . . ?
O6 Sm1 O13 113.58(12) . . ?
O9 Sm1 O13 74.00(13) . . ?
O5 Sm1 O13 142.88(12) . . ?
O1 Sm1 O13 69.25(11) . . ?
O2 Sm1 O13 78.68(11) . . ?
O14 Sm1 O13 145.05(11) . . ?
O10 Sm1 O13 76.73(11) . . ?
O6 Sm1 H141 76.2 . . ?
O9 Sm1 H141 60.3 . . ?
O5 Sm1 H141 87.7 . . ?
O1 Sm1 H141 147.6 . . ?
O2 Sm1 H141 132.5 . . ?
O14 Sm1 H141 19.8 . . ?
O10 Sm1 H141 70.4 . . ?
O13 Sm1 H141 129.3 . . ?
C1 O1 Sm1 126.9(3) . . ?
C12 O2 Sm1 128.9(3) . . ?
C6 O3 C10 117.5(5) . . ?
C7 O4 C11 117.5(4) . . ?
C25 O5 Sm1 132.5(3) . . ?
C14 O6 Sm1 129.2(3) . . ?
C19 O7 C23 117.3(5) . . ?
C20 O8 C24 116.7(5) . . ?
C38 O9 Sm1 134.0(3) . . ?
C27 O10 Sm1 130.3(3) . . ?
C32 O11 C36 117.6(5) . . ?
C33 O12 C37 117.3(4) . . ?
Sm1 O13 H131 129.6 . . ?
Sm1 O13 H132 114.4 . . ?
H131 O13 H132 109.7 . . ?
Sm1 O14 H141 82.9 . . ?
Sm1 O14 H142 138.1 . . ?
H141 O14 H142 111.3 . . ?
H151 O15 H152 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H152 O4 0.85 2.50 3.015(6) 119.8 1_455
O15 H152 O3 0.85 2.24 3.073(6) 167.3 1_455
O15 H151 O7 0.85 2.28 2.980(7) 139.5 2_666
O14 H142 O11 0.85 2.25 2.897(5) 132.7 2_565
O14 H142 O12 0.85 2.18 2.944(5) 149.2 2_565
O14 H141 O9 0.85 2.46 3.115(5) 134.7 .
O13 H132 O10 0.85 2.20 2.881(5) 137.4 2_665
O13 H131 F2 0.85 2.52 3.191(5) 136.0 2_665
O13 H131 O2 0.85 1.99 2.772(5) 153.0 2_665

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 921508'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1702
#TrackingRef '4-ccdc-921509.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H38 F9 N2 O12 Sm'
_chemical_formula_sum            'C51 H38 F9 N2 O12 Sm'
_chemical_formula_weight         1192.18

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.3432(5)
_cell_length_b                   19.5487(9)
_cell_length_c                   19.7565(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.068(3)
_cell_angle_gamma                90.00
_cell_volume                     4926.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3930
_cell_measurement_theta_min      2.9917
_cell_measurement_theta_max      29.0922

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7219
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21735
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8659
_reflns_number_gt                5431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
omit -2 50
delu 0.02 c1 f1 c1 c2

dfix 1.33 0.005 c1 f1 c1 f2 c1 f3
dfix 1.33 0.005 c1 f1' c1 f2' c1 f3'
dfix 1.33 0.005 c13 f4 c13 f5 c13 f6
dfix 1.33 0.005 c25 f7 c25 f8 c25 f9

isor 0.004 c1 f1 f2 f3 f1' f2' f3' F6 f8

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0460P)^2^+3.4966P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8659
_refine_ls_number_parameters     703
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.093
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4393(5) 0.7406(4) 0.1739(4) 0.080(3) Uani 1 1 d DU . .
C2 C 0.5112(5) 0.7392(4) 0.2501(3) 0.0521(19) Uani 1 1 d U A .
C3 C 0.4800(4) 0.7070(4) 0.3017(3) 0.0442(16) Uani 1 1 d . . .
C4 C 0.5474(5) 0.7043(3) 0.3732(3) 0.0423(16) Uani 1 1 d . A .
C5 C 0.4941(4) 0.6653(3) 0.4159(3) 0.0415(16) Uani 1 1 d . . .
C6 C 0.5303(5) 0.6457(3) 0.4867(3) 0.0455(16) Uani 1 1 d . A .
H6 H 0.5963 0.6589 0.5150 0.055 Uiso 1 1 calc R . .
C7 C 0.4664(5) 0.6068(4) 0.5134(3) 0.0478(17) Uani 1 1 d . . .
C8 C 0.3642(5) 0.5878(4) 0.4695(4) 0.0524(18) Uani 1 1 d . A .
C9 C 0.3306(5) 0.6064(4) 0.3993(3) 0.0552(19) Uani 1 1 d . . .
H9 H 0.2648 0.5934 0.3706 0.066 Uiso 1 1 calc R A .
C10 C 0.3971(5) 0.6449(3) 0.3726(3) 0.0451(16) Uani 1 1 d . A .
C11 C 0.5929(6) 0.5933(5) 0.6252(4) 0.080(3) Uani 1 1 d . . .
H11A H 0.6004 0.5732 0.6708 0.120 Uiso 1 1 calc R A .
H11B H 0.6049 0.6417 0.6305 0.120 Uiso 1 1 calc R . .
H11C H 0.6430 0.5733 0.6048 0.120 Uiso 1 1 calc R . .
C12 C 0.2045(6) 0.5308(4) 0.4640(4) 0.085(3) Uani 1 1 d . A .
H12A H 0.1730 0.5051 0.4938 0.128 Uiso 1 1 calc R . .
H12B H 0.2078 0.5030 0.4247 0.128 Uiso 1 1 calc R . .
H12C H 0.1630 0.5708 0.4468 0.128 Uiso 1 1 calc R . .
C13 C 0.8989(5) 0.9371(3) 0.2502(3) 0.060(2) Uani 1 1 d D . .
C14 C 0.8769(5) 0.8958(3) 0.3087(3) 0.0439(16) Uani 1 1 d . A .
C15 C 0.9419(5) 0.9028(3) 0.3771(3) 0.0383(15) Uani 1 1 d . . .
C16 C 0.9187(4) 0.8683(3) 0.4350(3) 0.0372(14) Uani 1 1 d . A .
C17 C 1.0024(4) 0.8865(3) 0.5000(3) 0.0331(13) Uani 1 1 d . . .
C18 C 1.0148(5) 0.8654(3) 0.5702(3) 0.0421(15) Uani 1 1 d . . .
H18 H 0.9663 0.8365 0.5811 0.050 Uiso 1 1 calc R . .
C19 C 1.1008(5) 0.8888(4) 0.6221(3) 0.0471(17) Uani 1 1 d . . .
C20 C 1.1745(5) 0.9320(4) 0.6044(3) 0.0508(18) Uani 1 1 d . . .
C21 C 1.1606(5) 0.9520(4) 0.5357(3) 0.0492(17) Uani 1 1 d . . .
H21 H 1.2090 0.9806 0.5245 0.059 Uiso 1 1 calc R . .
C22 C 1.0727(5) 0.9286(3) 0.4828(3) 0.0408(15) Uani 1 1 d . . .
C23 C 1.0393(6) 0.8452(4) 0.7150(3) 0.069(2) Uani 1 1 d . . .
H23A H 1.0635 0.8365 0.7650 0.103 Uiso 1 1 calc R . .
H23B H 1.0162 0.8031 0.6902 0.103 Uiso 1 1 calc R . .
H23C H 0.9820 0.8770 0.7050 0.103 Uiso 1 1 calc R . .
C24 C 1.3307(6) 0.9976(5) 0.6478(4) 0.097(3) Uani 1 1 d . . .
H24A H 1.3833 1.0075 0.6916 0.146 Uiso 1 1 calc R . .
H24B H 1.2964 1.0393 0.6279 0.146 Uiso 1 1 calc R . .
H24C H 1.3631 0.9772 0.6153 0.146 Uiso 1 1 calc R . .
C25 C 0.9787(4) 0.6493(3) 0.5429(3) 0.0587(19) Uani 1 1 d D . .
C26 C 0.9579(5) 0.6831(3) 0.4716(3) 0.0423(15) Uani 1 1 d . A .
C27 C 1.0383(5) 0.7140(3) 0.4534(3) 0.0403(15) Uani 1 1 d . . .
C28 C 1.0245(4) 0.7407(3) 0.3838(3) 0.0379(15) Uani 1 1 d . A .
C29 C 1.1255(4) 0.7681(3) 0.3811(3) 0.0389(15) Uani 1 1 d . . .
C30 C 1.1485(4) 0.7993(3) 0.3235(3) 0.0417(15) Uani 1 1 d . . .
H30 H 1.0976 0.8037 0.2800 0.050 Uiso 1 1 calc R . .
C31 C 1.2477(5) 0.8228(3) 0.3334(3) 0.0458(16) Uani 1 1 d . . .
C32 C 1.3234(5) 0.8178(3) 0.4011(3) 0.0466(16) Uani 1 1 d . . .
C33 C 1.2980(5) 0.7870(4) 0.4570(3) 0.0464(16) Uani 1 1 d . . .
H33 H 1.3478 0.7838 0.5011 0.056 Uiso 1 1 calc R . .
C34 C 1.1981(5) 0.7611(3) 0.4468(3) 0.0405(16) Uani 1 1 d . . .
C35 C 1.2102(6) 0.8555(5) 0.2136(3) 0.080(3) Uani 1 1 d . . .
H35A H 1.2417 0.8780 0.1818 0.120 Uiso 1 1 calc R . .
H35B H 1.1493 0.8805 0.2157 0.120 Uiso 1 1 calc R . .
H35C H 1.1902 0.8099 0.1970 0.120 Uiso 1 1 calc R . .
C36 C 1.4967(5) 0.8473(4) 0.4705(4) 0.070(2) Uani 1 1 d . . .
H36A H 1.5592 0.8677 0.4649 0.106 Uiso 1 1 calc R . .
H36B H 1.5121 0.8019 0.4893 0.106 Uiso 1 1 calc R . .
H36C H 1.4714 0.8744 0.5026 0.106 Uiso 1 1 calc R . .
C37 C 0.6963(4) 0.5994(3) 0.2374(3) 0.0385(15) Uani 1 1 d . . .
C38 C 0.6843(5) 0.5822(4) 0.3500(3) 0.0509(18) Uani 1 1 d . . .
H38 H 0.6966 0.5974 0.3963 0.061 Uiso 1 1 calc R . .
C39 C 0.6398(5) 0.5179(4) 0.3329(4) 0.0588(19) Uani 1 1 d . . .
H39 H 0.6205 0.4918 0.3664 0.071 Uiso 1 1 calc R . .
C40 C 0.6250(5) 0.4936(4) 0.2654(4) 0.0577(19) Uani 1 1 d . . .
H40 H 0.5947 0.4509 0.2523 0.069 Uiso 1 1 calc R . .
C41 C 0.6562(5) 0.5344(4) 0.2162(3) 0.0466(16) Uani 1 1 d . . .
C42 C 0.6477(5) 0.5110(4) 0.1457(4) 0.061(2) Uani 1 1 d . . .
H42 H 0.6213 0.4676 0.1316 0.073 Uiso 1 1 calc R . .
C43 C 0.6774(5) 0.5510(4) 0.1006(4) 0.059(2) Uani 1 1 d . . .
H43 H 0.6722 0.5345 0.0555 0.071 Uiso 1 1 calc R . .
C44 C 0.7174(4) 0.6190(3) 0.1194(3) 0.0407(15) Uani 1 1 d . . .
C45 C 0.7437(4) 0.6631(4) 0.0721(3) 0.0488(18) Uani 1 1 d . . .
H45 H 0.7388 0.6488 0.0264 0.059 Uiso 1 1 calc R . .
C46 C 0.7763(5) 0.7269(4) 0.0932(3) 0.053(2) Uani 1 1 d . . .
H46 H 0.7935 0.7570 0.0619 0.063 Uiso 1 1 calc R . .
C47 C 0.7843(5) 0.7477(4) 0.1621(3) 0.0493(17) Uani 1 1 d . . .
H47 H 0.8062 0.7922 0.1755 0.059 Uiso 1 1 calc R . .
C48 C 0.7267(4) 0.6432(3) 0.1881(3) 0.0352(14) Uani 1 1 d . . .
C49 C 1.1516(5) 0.7266(4) 0.4977(3) 0.0490(17) Uani 1 1 d . . .
H49A H 1.1548 0.7558 0.5380 0.059 Uiso 1 1 calc R . .
H49B H 1.1872 0.6838 0.5145 0.059 Uiso 1 1 calc R . .
C50 C 1.0412(4) 0.9443(3) 0.4050(3) 0.0432(16) Uani 1 1 d . . .
H50A H 1.0946 0.9297 0.3837 0.052 Uiso 1 1 calc R . .
H50B H 1.0279 0.9927 0.3962 0.052 Uiso 1 1 calc R . .
C51 C 0.3794(5) 0.6697(4) 0.2978(3) 0.0530(18) Uani 1 1 d . A .
H51A H 0.3195 0.7003 0.2836 0.064 Uiso 1 1 calc R . .
H51B H 0.3684 0.6317 0.2648 0.064 Uiso 1 1 calc R . .
F1 F 0.4410(13) 0.7937(7) 0.1337(8) 0.163(6) Uani 0.50 1 d PDU A 1
F2 F 0.3379(5) 0.7337(6) 0.1655(5) 0.068(3) Uani 0.50 1 d PDU A 1
F3 F 0.4644(10) 0.6853(6) 0.1419(6) 0.132(4) Uani 0.50 1 d PDU A 1
F1' F 0.4081(8) 0.8067(4) 0.1618(5) 0.082(3) Uani 0.50 1 d PDU A 2
F2' F 0.3567(7) 0.6992(5) 0.1579(5) 0.079(3) Uani 0.50 1 d PDU A 2
F3' F 0.4917(5) 0.7362(5) 0.1268(3) 0.0500(19) Uani 0.50 1 d PDU A 2
F4 F 0.9751(4) 0.9823(3) 0.2663(2) 0.116(2) Uani 1 1 d D . .
F5 F 0.8167(4) 0.9697(3) 0.2114(3) 0.141(3) Uani 1 1 d D . .
F6 F 0.9234(5) 0.8968(3) 0.2037(3) 0.1143(18) Uani 1 1 d DU . .
F7 F 0.8957(4) 0.6199(3) 0.5537(2) 0.0950(16) Uani 1 1 d D . .
F8 F 1.0553(4) 0.6041(3) 0.5567(3) 0.1101(17) Uani 1 1 d DU . .
F9 F 1.0081(4) 0.6931(3) 0.5970(2) 0.0943(16) Uani 1 1 d D . .
N4 N 0.7104(4) 0.6233(3) 0.3045(2) 0.0430(13) Uani 1 1 d . . .
N5 N 0.7620(4) 0.7069(3) 0.2093(2) 0.0400(13) Uani 1 1 d . . .
Sm1 Sm 0.76636(2) 0.750404(18) 0.336388(14) 0.03501(12) Uani 1 1 d . A .
O1 O 0.5986(3) 0.7700(3) 0.2570(2) 0.0558(13) Uani 1 1 d . . .
O2 O 0.6389(3) 0.7295(2) 0.39787(19) 0.0428(11) Uani 1 1 d . . .
O3 O 0.4907(4) 0.5812(3) 0.5805(2) 0.0700(15) Uani 1 1 d . A .
O4 O 0.3073(4) 0.5508(3) 0.5035(2) 0.0733(16) Uani 1 1 d . . .
O5 O 0.7982(3) 0.8568(2) 0.28676(19) 0.0449(11) Uani 1 1 d . . .
O6 O 0.8441(3) 0.8284(2) 0.43269(18) 0.0420(10) Uani 1 1 d . . .
O7 O 1.1226(3) 0.8732(3) 0.6924(2) 0.0643(14) Uani 1 1 d . . .
O8 O 1.2551(4) 0.9513(3) 0.6607(2) 0.0734(16) Uani 1 1 d . . .
O9 O 0.8615(3) 0.6805(2) 0.4346(2) 0.0487(11) Uani 1 1 d . . .
O10 O 0.9422(3) 0.7413(2) 0.33238(19) 0.0402(10) Uani 1 1 d . . .
O11 O 1.2841(3) 0.8525(3) 0.2829(2) 0.0628(14) Uani 1 1 d . . .
O12 O 1.4189(3) 0.8442(3) 0.4038(2) 0.0600(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.072(4) 0.091(4) 0.078(4) 0.001(3) 0.023(3) -0.004(3)
C2 0.039(4) 0.074(6) 0.040(3) 0.004(4) 0.007(3) 0.002(4)
C3 0.035(3) 0.061(5) 0.035(3) 0.001(3) 0.008(3) 0.003(3)
C4 0.038(4) 0.047(4) 0.042(3) -0.007(3) 0.011(3) -0.005(3)
C5 0.035(3) 0.047(4) 0.046(4) -0.007(3) 0.018(3) -0.004(3)
C6 0.051(4) 0.053(4) 0.034(3) -0.007(3) 0.015(3) -0.008(4)
C7 0.055(4) 0.053(5) 0.038(3) -0.005(3) 0.018(3) -0.007(4)
C8 0.058(4) 0.048(5) 0.058(4) -0.007(4) 0.027(4) -0.014(4)
C9 0.043(4) 0.065(5) 0.057(4) -0.010(4) 0.015(3) -0.017(4)
C10 0.043(4) 0.049(4) 0.046(4) -0.006(3) 0.016(3) -0.006(3)
C11 0.079(6) 0.107(8) 0.052(4) 0.029(5) 0.016(4) -0.011(5)
C12 0.081(6) 0.092(7) 0.098(6) -0.031(5) 0.052(5) -0.050(5)
C13 0.083(6) 0.063(5) 0.033(4) -0.003(4) 0.014(4) -0.016(5)
C14 0.049(4) 0.040(4) 0.040(4) 0.003(3) 0.009(3) 0.003(3)
C15 0.048(4) 0.034(4) 0.034(3) 0.000(3) 0.014(3) -0.002(3)
C16 0.036(3) 0.035(4) 0.039(3) -0.005(3) 0.011(3) 0.002(3)
C17 0.033(3) 0.032(3) 0.034(3) -0.003(3) 0.009(3) 0.001(3)
C18 0.039(4) 0.044(4) 0.043(4) 0.002(3) 0.013(3) -0.002(3)
C19 0.043(4) 0.058(5) 0.038(4) -0.002(3) 0.008(3) 0.002(4)
C20 0.037(4) 0.063(5) 0.049(4) -0.010(4) 0.008(3) -0.007(4)
C21 0.042(4) 0.055(5) 0.048(4) -0.006(4) 0.010(3) -0.015(3)
C22 0.039(3) 0.043(4) 0.039(3) -0.005(3) 0.011(3) 0.002(3)
C23 0.085(6) 0.077(6) 0.041(4) 0.011(4) 0.014(4) -0.008(5)
C24 0.053(5) 0.146(10) 0.079(6) -0.018(6) -0.002(4) -0.037(6)
C25 0.062(5) 0.059(5) 0.052(4) 0.017(4) 0.011(4) 0.001(4)
C26 0.058(4) 0.030(4) 0.035(3) 0.004(3) 0.006(3) 0.004(3)
C27 0.044(4) 0.039(4) 0.034(3) 0.001(3) 0.005(3) -0.004(3)
C28 0.035(3) 0.044(4) 0.031(3) 0.000(3) 0.004(3) 0.005(3)
C29 0.034(3) 0.045(4) 0.033(3) -0.004(3) 0.002(3) -0.001(3)
C30 0.031(3) 0.053(4) 0.034(3) -0.002(3) 0.000(3) -0.005(3)
C31 0.043(4) 0.044(4) 0.049(4) -0.001(3) 0.011(3) -0.005(3)
C32 0.035(4) 0.048(4) 0.049(4) -0.004(3) 0.000(3) 0.001(3)
C33 0.037(4) 0.054(5) 0.035(3) -0.007(3) -0.009(3) 0.000(3)
C34 0.034(3) 0.046(4) 0.035(3) -0.005(3) 0.000(3) 0.000(3)
C35 0.067(5) 0.118(8) 0.045(4) 0.017(5) 0.002(4) -0.030(5)
C36 0.045(4) 0.087(6) 0.062(5) -0.005(4) -0.011(4) -0.013(4)
C37 0.033(3) 0.046(4) 0.033(3) -0.007(3) 0.004(3) 0.001(3)
C38 0.057(4) 0.053(5) 0.047(4) 0.007(4) 0.021(3) 0.001(4)
C39 0.068(5) 0.053(5) 0.059(5) 0.013(4) 0.025(4) -0.005(4)
C40 0.061(5) 0.038(4) 0.072(5) -0.001(4) 0.015(4) -0.006(4)
C41 0.044(4) 0.045(4) 0.046(4) 0.001(3) 0.006(3) 0.006(3)
C42 0.069(5) 0.052(5) 0.052(4) -0.010(4) 0.002(4) -0.003(4)
C43 0.066(5) 0.063(5) 0.045(4) -0.014(4) 0.012(4) 0.013(4)
C44 0.037(4) 0.048(4) 0.034(3) -0.004(3) 0.006(3) 0.003(3)
C45 0.033(3) 0.082(6) 0.029(3) -0.008(4) 0.006(3) 0.000(4)
C46 0.039(4) 0.087(6) 0.033(4) 0.007(4) 0.013(3) -0.003(4)
C47 0.041(4) 0.066(5) 0.037(3) 0.001(4) 0.005(3) -0.016(4)
C48 0.025(3) 0.045(4) 0.032(3) -0.002(3) 0.003(2) 0.001(3)
C49 0.048(4) 0.059(5) 0.032(3) 0.004(3) -0.002(3) 0.003(4)
C50 0.047(4) 0.041(4) 0.040(3) -0.003(3) 0.010(3) -0.004(3)
C51 0.038(4) 0.075(5) 0.041(4) -0.002(4) 0.004(3) -0.007(4)
F1 0.165(7) 0.164(7) 0.152(7) 0.021(4) 0.037(4) -0.014(4)
F2 0.055(4) 0.076(5) 0.062(4) -0.003(4) -0.002(3) 0.008(3)
F3 0.133(6) 0.137(6) 0.119(5) -0.012(4) 0.023(4) 0.012(4)
F1' 0.076(4) 0.101(5) 0.071(4) 0.015(3) 0.022(3) 0.010(4)
F2' 0.078(5) 0.084(5) 0.065(4) 0.003(4) 0.006(3) -0.006(4)
F3' 0.050(3) 0.073(4) 0.025(3) -0.001(3) 0.008(2) -0.007(3)
F4 0.159(5) 0.120(5) 0.057(3) 0.018(3) 0.015(3) -0.087(4)
F5 0.109(4) 0.190(7) 0.108(4) 0.105(5) 0.008(3) 0.008(4)
F6 0.171(4) 0.107(3) 0.087(3) -0.003(3) 0.073(3) -0.017(3)
F7 0.099(4) 0.121(4) 0.056(3) 0.034(3) 0.008(2) -0.035(3)
F8 0.132(3) 0.116(3) 0.091(3) 0.047(3) 0.047(3) 0.055(3)
F9 0.127(4) 0.100(4) 0.043(2) 0.004(3) 0.003(3) -0.010(3)
N4 0.048(3) 0.046(3) 0.037(3) 0.005(3) 0.016(2) -0.004(3)
N5 0.034(3) 0.052(4) 0.032(3) 0.002(3) 0.006(2) -0.010(3)
Sm1 0.03288(18) 0.0465(2) 0.02365(16) -0.00008(15) 0.00514(12) -0.00638(16)
O1 0.036(3) 0.093(4) 0.035(2) 0.019(2) 0.0052(19) 0.003(3)
O2 0.034(2) 0.066(3) 0.027(2) -0.003(2) 0.0069(17) -0.009(2)
O3 0.071(3) 0.087(4) 0.050(3) 0.013(3) 0.015(3) -0.023(3)
O4 0.073(3) 0.085(4) 0.069(3) -0.003(3) 0.031(3) -0.037(3)
O5 0.050(3) 0.049(3) 0.031(2) 0.005(2) 0.005(2) 0.001(2)
O6 0.046(2) 0.049(3) 0.032(2) -0.003(2) 0.0119(19) -0.010(2)
O7 0.055(3) 0.091(4) 0.037(2) 0.001(3) -0.001(2) -0.011(3)
O8 0.046(3) 0.105(5) 0.056(3) -0.005(3) -0.007(2) -0.020(3)
O9 0.045(3) 0.058(3) 0.036(2) 0.012(2) 0.001(2) -0.010(2)
O10 0.030(2) 0.056(3) 0.029(2) -0.003(2) 0.0005(17) -0.001(2)
O11 0.040(3) 0.094(4) 0.045(3) 0.010(3) -0.004(2) -0.025(3)
O12 0.037(3) 0.068(4) 0.063(3) 0.004(3) -0.002(2) -0.012(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.310(5) . ?
C1 F3' 1.320(5) . ?
C1 F2 1.320(5) . ?
C1 F2' 1.328(5) . ?
C1 F3 1.343(5) . ?
C1 F1' 1.357(5) . ?
C1 C2 1.530(9) . ?
C2 O1 1.285(7) . ?
C2 C3 1.362(8) . ?
C3 C4 1.436(8) . ?
C3 C51 1.510(8) . ?
C4 O2 1.273(7) . ?
C4 C5 1.466(8) . ?
C5 C10 1.385(8) . ?
C5 C6 1.393(8) . ?
C6 C7 1.359(8) . ?
C6 H6 0.9300 . ?
C7 O3 1.364(7) . ?
C7 C8 1.435(9) . ?
C8 O4 1.360(7) . ?
C8 C9 1.375(9) . ?
C9 C10 1.381(8) . ?
C9 H9 0.9300 . ?
C10 C51 1.507(8) . ?
C11 O3 1.410(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O4 1.419(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 F5 1.305(5) . ?
C13 F4 1.314(4) . ?
C13 F6 1.321(4) . ?
C13 C14 1.508(8) . ?
C14 O5 1.267(7) . ?
C14 C15 1.381(8) . ?
C15 C16 1.436(7) . ?
C15 C50 1.513(8) . ?
C16 O6 1.255(6) . ?
C16 C17 1.477(8) . ?
C17 C22 1.364(8) . ?
C17 C18 1.410(7) . ?
C18 C19 1.373(8) . ?
C18 H18 0.9300 . ?
C19 O7 1.368(7) . ?
C19 C20 1.416(8) . ?
C20 O8 1.354(7) . ?
C20 C21 1.372(8) . ?
C21 C22 1.398(8) . ?
C21 H21 0.9300 . ?
C22 C50 1.503(7) . ?
C23 O7 1.424(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O8 1.432(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 F8 1.318(4) . ?
C25 F7 1.320(4) . ?
C25 F9 1.335(5) . ?
C25 C26 1.506(8) . ?
C26 O9 1.281(7) . ?
C26 C27 1.367(8) . ?
C27 C28 1.432(8) . ?
C27 C49 1.528(8) . ?
C28 O10 1.259(6) . ?
C28 C29 1.466(8) . ?
C29 C34 1.379(8) . ?
C29 C30 1.403(8) . ?
C30 C31 1.360(8) . ?
C30 H30 0.9300 . ?
C31 O11 1.363(7) . ?
C31 C32 1.422(8) . ?
C32 O12 1.362(7) . ?
C32 C33 1.384(8) . ?
C33 C34 1.385(8) . ?
C33 H33 0.9300 . ?
C34 C49 1.490(8) . ?
C35 O11 1.433(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O12 1.420(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N4 1.365(7) . ?
C37 C41 1.395(8) . ?
C37 C48 1.442(8) . ?
C38 N4 1.325(7) . ?
C38 C39 1.389(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.411(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.437(8) . ?
C42 C43 1.331(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.439(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(8) . ?
C44 C48 1.407(7) . ?
C45 C46 1.346(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(8) . ?
C46 H46 0.9300 . ?
C47 N5 1.326(7) . ?
C47 H47 0.9300 . ?
C48 N5 1.354(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
N4 Sm1 2.618(5) . ?
N5 Sm1 2.636(5) . ?
Sm1 O1 2.357(4) . ?
Sm1 O10 2.377(4) . ?
Sm1 O5 2.391(4) . ?
Sm1 O2 2.398(4) . ?
Sm1 O9 2.407(4) . ?
Sm1 O6 2.422(4) . ?

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
F1 C1 F3' 61.2(8) . . ?
F1 C1 F2 101.8(10) . . ?
F3' C1 F2 129.8(8) . . ?
F1 C1 F2' 120.0(11) . . ?
F3' C1 F2' 111.5(8) . . ?
F2 C1 F2' 32.9(6) . . ?
F1 C1 F3 107.5(11) . . ?
F3' C1 F3 50.2(6) . . ?
F2 C1 F3 104.3(9) . . ?
F2' C1 F3 72.7(8) . . ?
F1 C1 F1' 36.7(8) . . ?
F3' C1 F1' 97.8(7) . . ?
F2 C1 F1' 80.0(7) . . ?
F2' C1 F1' 110.4(8) . . ?
F3 C1 F1' 142.1(9) . . ?
F1 C1 C2 119.6(9) . . ?
F3' C1 C2 112.5(6) . . ?
F2 C1 C2 116.4(7) . . ?
F2' C1 C2 117.3(7) . . ?
F3 C1 C2 106.1(8) . . ?
F1' C1 C2 105.2(7) . . ?
O1 C2 C3 127.2(6) . . ?
O1 C2 C1 112.6(5) . . ?
C3 C2 C1 120.2(6) . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 C51 130.3(6) . . ?
C4 C3 C51 108.8(5) . . ?
O2 C4 C3 127.9(5) . . ?
O2 C4 C5 123.6(5) . . ?
C3 C4 C5 108.4(5) . . ?
C10 C5 C6 121.8(6) . . ?
C10 C5 C4 108.5(5) . . ?
C6 C5 C4 129.6(6) . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 O3 125.8(6) . . ?
C6 C7 C8 120.2(6) . . ?
O3 C7 C8 113.9(6) . . ?
O4 C8 C9 125.1(6) . . ?
O4 C8 C7 114.1(6) . . ?
C9 C8 C7 120.8(6) . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C5 120.7(6) . . ?
C9 C10 C51 128.1(6) . . ?
C5 C10 C51 111.2(5) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F5 C13 F4 105.7(6) . . ?
F5 C13 F6 102.6(6) . . ?
F4 C13 F6 103.8(5) . . ?
F5 C13 C14 113.1(5) . . ?
F4 C13 C14 119.0(5) . . ?
F6 C13 C14 111.1(5) . . ?
O5 C14 C15 127.9(6) . . ?
O5 C14 C13 112.8(5) . . ?
C15 C14 C13 119.3(6) . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 C50 129.8(5) . . ?
C16 C15 C50 109.4(5) . . ?
O6 C16 C15 128.1(5) . . ?
O6 C16 C17 124.7(5) . . ?
C15 C16 C17 107.2(5) . . ?
C22 C17 C18 122.1(5) . . ?
C22 C17 C16 109.2(5) . . ?
C18 C17 C16 128.8(5) . . ?
C19 C18 C17 117.9(6) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
O7 C19 C18 124.5(6) . . ?
O7 C19 C20 115.3(6) . . ?
C18 C19 C20 120.2(6) . . ?
O8 C20 C21 125.3(6) . . ?
O8 C20 C19 114.0(6) . . ?
C21 C20 C19 120.8(6) . . ?
C20 C21 C22 119.1(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 119.9(5) . . ?
C17 C22 C50 111.8(5) . . ?
C21 C22 C50 128.3(6) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F8 C25 F7 108.1(5) . . ?
F8 C25 F9 103.7(5) . . ?
F7 C25 F9 102.3(5) . . ?
F8 C25 C26 114.0(5) . . ?
F7 C25 C26 114.2(5) . . ?
F9 C25 C26 113.4(5) . . ?
O9 C26 C27 127.0(5) . . ?
O9 C26 C25 113.3(5) . . ?
C27 C26 C25 119.7(6) . . ?
C26 C27 C28 121.6(5) . . ?
C26 C27 C49 129.9(5) . . ?
C28 C27 C49 108.6(5) . . ?
O10 C28 C27 127.9(5) . . ?
O10 C28 C29 124.1(5) . . ?
C27 C28 C29 107.9(5) . . ?
C34 C29 C30 123.1(6) . . ?
C34 C29 C28 109.2(5) . . ?
C30 C29 C28 127.6(5) . . ?
C31 C30 C29 117.7(5) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C30 C31 O11 125.4(6) . . ?
C30 C31 C32 120.3(6) . . ?
O11 C31 C32 114.2(5) . . ?
O12 C32 C33 125.4(6) . . ?
O12 C32 C31 114.2(5) . . ?
C33 C32 C31 120.5(6) . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 118.7(6) . . ?
C29 C34 C49 111.3(5) . . ?
C33 C34 C49 129.9(5) . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C41 122.4(6) . . ?
N4 C37 C48 117.8(6) . . ?
C41 C37 C48 119.8(5) . . ?
N4 C38 C39 124.2(6) . . ?
N4 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
C40 C39 C38 118.6(6) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 119.1(6) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C37 C41 C40 118.2(6) . . ?
C37 C41 C42 119.7(6) . . ?
C40 C41 C42 122.1(7) . . ?
C43 C42 C41 120.5(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 122.0(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C48 118.1(6) . . ?
C45 C44 C43 123.1(6) . . ?
C48 C44 C43 118.7(6) . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 119.9(6) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
N5 C47 C46 122.8(7) . . ?
N5 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
N5 C48 C44 122.1(5) . . ?
N5 C48 C37 118.6(5) . . ?
C44 C48 C37 119.3(6) . . ?
C34 C49 C27 102.9(5) . . ?
C34 C49 H49A 111.2 . . ?
C27 C49 H49A 111.2 . . ?
C34 C49 H49B 111.2 . . ?
C27 C49 H49B 111.2 . . ?
H49A C49 H49B 109.1 . . ?
C22 C50 C15 102.4(5) . . ?
C22 C50 H50A 111.3 . . ?
C15 C50 H50A 111.3 . . ?
C22 C50 H50B 111.3 . . ?
C15 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C10 C51 C3 103.0(5) . . ?
C10 C51 H51A 111.2 . . ?
C3 C51 H51A 111.2 . . ?
C10 C51 H51B 111.2 . . ?
C3 C51 H51B 111.2 . . ?
H51A C51 H51B 109.1 . . ?
C38 N4 C37 117.5(6) . . ?
C38 N4 Sm1 121.7(4) . . ?
C37 N4 Sm1 120.5(4) . . ?
C47 N5 C48 117.8(5) . . ?
C47 N5 Sm1 121.9(4) . . ?
C48 N5 Sm1 120.0(4) . . ?
O1 Sm1 O10 138.05(13) . . ?
O1 Sm1 O5 80.43(15) . . ?
O10 Sm1 O5 75.85(14) . . ?
O1 Sm1 O2 71.84(13) . . ?
O10 Sm1 O2 149.10(13) . . ?
O5 Sm1 O2 126.42(14) . . ?
O1 Sm1 O9 143.29(15) . . ?
O10 Sm1 O9 72.07(13) . . ?
O5 Sm1 O9 135.18(14) . . ?
O2 Sm1 O9 77.30(14) . . ?
O1 Sm1 O6 121.63(15) . . ?
O10 Sm1 O6 82.74(13) . . ?
O5 Sm1 O6 71.77(13) . . ?
O2 Sm1 O6 85.03(13) . . ?
O9 Sm1 O6 73.84(15) . . ?
O1 Sm1 N4 81.16(17) . . ?
O10 Sm1 N4 97.79(14) . . ?
O5 Sm1 N4 143.12(13) . . ?
O2 Sm1 N4 76.46(14) . . ?
O9 Sm1 N4 72.59(15) . . ?
O6 Sm1 N4 144.41(14) . . ?
O1 Sm1 N5 70.60(14) . . ?
O10 Sm1 N5 71.94(13) . . ?
O5 Sm1 N5 81.20(15) . . ?
O2 Sm1 N5 127.40(14) . . ?
O9 Sm1 N5 116.31(15) . . ?
O6 Sm1 N5 146.74(14) . . ?
N4 Sm1 N5 62.57(15) . . ?
C2 O1 Sm1 130.5(4) . . ?
C4 O2 Sm1 128.0(3) . . ?
C7 O3 C11 117.2(5) . . ?
C8 O4 C12 117.7(6) . . ?
C14 O5 Sm1 127.8(4) . . ?
C16 O6 Sm1 124.9(3) . . ?
C19 O7 C23 116.8(5) . . ?
C20 O8 C24 117.5(5) . . ?
C26 O9 Sm1 129.9(4) . . ?
C28 O10 Sm1 127.6(3) . . ?
C31 O11 C35 115.0(5) . . ?
C32 O12 C36 118.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 O1 -33.0(13) . . . . ?
F3' C1 C2 O1 35.6(9) . . . . ?
F2 C1 C2 O1 -156.0(8) . . . . ?
F2' C1 C2 O1 167.0(8) . . . . ?
F3 C1 C2 O1 88.5(9) . . . . ?
F1' C1 C2 O1 -69.8(8) . . . . ?
F1 C1 C2 C3 147.4(11) . . . . ?
F3' C1 C2 C3 -144.0(8) . . . . ?
F2 C1 C2 C3 24.4(11) . . . . ?
F2' C1 C2 C3 -12.6(11) . . . . ?
F3 C1 C2 C3 -91.0(9) . . . . ?
F1' C1 C2 C3 110.6(8) . . . . ?
O1 C2 C3 C4 -0.6(11) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
O1 C2 C3 C51 -179.8(7) . . . . ?
C1 C2 C3 C51 -0.3(12) . . . . ?
C2 C3 C4 O2 0.5(11) . . . . ?
C51 C3 C4 O2 179.9(6) . . . . ?
C2 C3 C4 C5 -178.6(6) . . . . ?
C51 C3 C4 C5 0.8(7) . . . . ?
O2 C4 C5 C10 -179.3(6) . . . . ?
C3 C4 C5 C10 -0.2(7) . . . . ?
O2 C4 C5 C6 -3.2(11) . . . . ?
C3 C4 C5 C6 175.9(6) . . . . ?
C10 C5 C6 C7 -1.6(9) . . . . ?
C4 C5 C6 C7 -177.2(6) . . . . ?
C5 C6 C7 O3 177.5(6) . . . . ?
C5 C6 C7 C8 -1.0(9) . . . . ?
C6 C7 C8 O4 -178.0(6) . . . . ?
O3 C7 C8 O4 3.3(9) . . . . ?
C6 C7 C8 C9 2.4(10) . . . . ?
O3 C7 C8 C9 -176.3(6) . . . . ?
O4 C8 C9 C10 179.2(6) . . . . ?
C7 C8 C9 C10 -1.2(10) . . . . ?
C8 C9 C10 C5 -1.4(10) . . . . ?
C8 C9 C10 C51 178.4(7) . . . . ?
C6 C5 C10 C9 2.8(10) . . . . ?
C4 C5 C10 C9 179.3(6) . . . . ?
C6 C5 C10 C51 -176.9(6) . . . . ?
C4 C5 C10 C51 -0.5(8) . . . . ?
F5 C13 C14 O5 51.4(8) . . . . ?
F4 C13 C14 O5 176.4(6) . . . . ?
F6 C13 C14 O5 -63.3(7) . . . . ?
F5 C13 C14 C15 -129.7(6) . . . . ?
F4 C13 C14 C15 -4.7(9) . . . . ?
F6 C13 C14 C15 115.6(6) . . . . ?
O5 C14 C15 C16 -6.0(10) . . . . ?
C13 C14 C15 C16 175.3(5) . . . . ?
O5 C14 C15 C50 174.6(6) . . . . ?
C13 C14 C15 C50 -4.1(10) . . . . ?
C14 C15 C16 O6 1.9(10) . . . . ?
C50 C15 C16 O6 -178.6(6) . . . . ?
C14 C15 C16 C17 -179.9(5) . . . . ?
C50 C15 C16 C17 -0.4(6) . . . . ?
O6 C16 C17 C22 177.5(5) . . . . ?
C15 C16 C17 C22 -0.8(7) . . . . ?
O6 C16 C17 C18 -1.5(10) . . . . ?
C15 C16 C17 C18 -179.8(6) . . . . ?
C22 C17 C18 C19 0.2(9) . . . . ?
C16 C17 C18 C19 179.2(6) . . . . ?
C17 C18 C19 O7 179.3(6) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
O7 C19 C20 O8 -0.3(9) . . . . ?
C18 C19 C20 O8 179.8(6) . . . . ?
O7 C19 C20 C21 -179.2(6) . . . . ?
C18 C19 C20 C21 1.0(10) . . . . ?
O8 C20 C21 C22 -179.2(6) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C18 C17 C22 C21 0.2(9) . . . . ?
C16 C17 C22 C21 -178.9(5) . . . . ?
C18 C17 C22 C50 -179.3(5) . . . . ?
C16 C17 C22 C50 1.6(7) . . . . ?
C20 C21 C22 C17 -0.1(9) . . . . ?
C20 C21 C22 C50 179.3(6) . . . . ?
F8 C25 C26 O9 128.1(6) . . . . ?
F7 C25 C26 O9 3.2(8) . . . . ?
F9 C25 C26 O9 -113.5(6) . . . . ?
F8 C25 C26 C27 -53.5(8) . . . . ?
F7 C25 C26 C27 -178.5(6) . . . . ?
F9 C25 C26 C27 64.8(7) . . . . ?
O9 C26 C27 C28 -8.4(11) . . . . ?
C25 C26 C27 C28 173.6(6) . . . . ?
O9 C26 C27 C49 172.0(6) . . . . ?
C25 C26 C27 C49 -6.1(10) . . . . ?
C26 C27 C28 O10 1.6(10) . . . . ?
C49 C27 C28 O10 -178.7(6) . . . . ?
C26 C27 C28 C29 -178.2(6) . . . . ?
C49 C27 C28 C29 1.5(7) . . . . ?
O10 C28 C29 C34 178.3(6) . . . . ?
C27 C28 C29 C34 -1.9(7) . . . . ?
O10 C28 C29 C30 0.3(10) . . . . ?
C27 C28 C29 C30 -179.9(6) . . . . ?
C34 C29 C30 C31 0.7(10) . . . . ?
C28 C29 C30 C31 178.4(6) . . . . ?
C29 C30 C31 O11 178.1(6) . . . . ?
C29 C30 C31 C32 -2.4(10) . . . . ?
C30 C31 C32 O12 -179.0(6) . . . . ?
O11 C31 C32 O12 0.5(9) . . . . ?
C30 C31 C32 C33 2.2(10) . . . . ?
O11 C31 C32 C33 -178.2(6) . . . . ?
O12 C32 C33 C34 -178.8(6) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C30 C29 C34 C33 1.3(10) . . . . ?
C28 C29 C34 C33 -176.8(6) . . . . ?
C30 C29 C34 C49 179.6(6) . . . . ?
C28 C29 C34 C49 1.5(7) . . . . ?
C32 C33 C34 C29 -1.5(10) . . . . ?
C32 C33 C34 C49 -179.4(7) . . . . ?
N4 C38 C39 C40 2.5(11) . . . . ?
C38 C39 C40 C41 0.6(10) . . . . ?
N4 C37 C41 C40 3.0(9) . . . . ?
C48 C37 C41 C40 -178.5(5) . . . . ?
N4 C37 C41 C42 -177.2(6) . . . . ?
C48 C37 C41 C42 1.4(9) . . . . ?
C39 C40 C41 C37 -3.2(10) . . . . ?
C39 C40 C41 C42 177.0(6) . . . . ?
C37 C41 C42 C43 -0.3(10) . . . . ?
C40 C41 C42 C43 179.6(6) . . . . ?
C41 C42 C43 C44 -1.0(11) . . . . ?
C42 C43 C44 C45 -176.5(6) . . . . ?
C42 C43 C44 C48 1.0(10) . . . . ?
C48 C44 C45 C46 -0.3(9) . . . . ?
C43 C44 C45 C46 177.2(6) . . . . ?
C44 C45 C46 C47 0.6(10) . . . . ?
C45 C46 C47 N5 0.8(10) . . . . ?
C45 C44 C48 N5 -1.3(9) . . . . ?
C43 C44 C48 N5 -179.0(6) . . . . ?
C45 C44 C48 C37 177.7(5) . . . . ?
C43 C44 C48 C37 0.1(8) . . . . ?
N4 C37 C48 N5 -3.6(8) . . . . ?
C41 C37 C48 N5 177.8(5) . . . . ?
N4 C37 C48 C44 177.3(5) . . . . ?
C41 C37 C48 C44 -1.3(8) . . . . ?
C29 C34 C49 C27 -0.6(7) . . . . ?
C33 C34 C49 C27 177.5(6) . . . . ?
C26 C27 C49 C34 179.1(7) . . . . ?
C28 C27 C49 C34 -0.6(7) . . . . ?
C17 C22 C50 C15 -1.8(6) . . . . ?
C21 C22 C50 C15 178.8(6) . . . . ?
C14 C15 C50 C22 -179.3(6) . . . . ?
C16 C15 C50 C22 1.2(6) . . . . ?
C9 C10 C51 C3 -178.8(7) . . . . ?
C5 C10 C51 C3 0.9(7) . . . . ?
C2 C3 C51 C10 178.3(7) . . . . ?
C4 C3 C51 C10 -1.0(7) . . . . ?
C39 C38 N4 C37 -2.8(9) . . . . ?
C39 C38 N4 Sm1 170.3(5) . . . . ?
C41 C37 N4 C38 -0.1(9) . . . . ?
C48 C37 N4 C38 -178.6(5) . . . . ?
C41 C37 N4 Sm1 -173.2(4) . . . . ?
C48 C37 N4 Sm1 8.2(7) . . . . ?
C46 C47 N5 C48 -2.3(9) . . . . ?
C46 C47 N5 Sm1 -176.0(5) . . . . ?
C44 C48 N5 C47 2.6(8) . . . . ?
C37 C48 N5 C47 -176.5(5) . . . . ?
C44 C48 N5 Sm1 176.4(4) . . . . ?
C37 C48 N5 Sm1 -2.7(7) . . . . ?
C38 N4 Sm1 O1 -106.8(5) . . . . ?
C37 N4 Sm1 O1 66.1(4) . . . . ?
C38 N4 Sm1 O10 115.6(5) . . . . ?
C37 N4 Sm1 O10 -71.5(4) . . . . ?
C38 N4 Sm1 O5 -167.6(4) . . . . ?
C37 N4 Sm1 O5 5.2(5) . . . . ?
C38 N4 Sm1 O2 -33.5(4) . . . . ?
C37 N4 Sm1 O2 139.4(4) . . . . ?
C38 N4 Sm1 O9 47.2(4) . . . . ?
C37 N4 Sm1 O9 -139.9(4) . . . . ?
C38 N4 Sm1 O6 27.2(6) . . . . ?
C37 N4 Sm1 O6 -159.9(4) . . . . ?
C38 N4 Sm1 N5 -179.5(5) . . . . ?
C37 N4 Sm1 N5 -6.6(4) . . . . ?
C47 N5 Sm1 O1 88.2(5) . . . . ?
C48 N5 Sm1 O1 -85.3(4) . . . . ?
C47 N5 Sm1 O10 -72.6(4) . . . . ?
C48 N5 Sm1 O10 113.9(4) . . . . ?
C47 N5 Sm1 O5 5.3(4) . . . . ?
C48 N5 Sm1 O5 -168.2(4) . . . . ?
C47 N5 Sm1 O2 134.9(4) . . . . ?
C48 N5 Sm1 O2 -38.6(5) . . . . ?
C47 N5 Sm1 O9 -131.1(4) . . . . ?
C48 N5 Sm1 O9 55.4(4) . . . . ?
C47 N5 Sm1 O6 -30.3(6) . . . . ?
C48 N5 Sm1 O6 156.2(4) . . . . ?
C47 N5 Sm1 N4 178.2(5) . . . . ?
C48 N5 Sm1 N4 4.6(4) . . . . ?
C3 C2 O1 Sm1 29.6(11) . . . . ?
C1 C2 O1 Sm1 -149.9(4) . . . . ?
O10 Sm1 O1 C2 133.9(5) . . . . ?
O5 Sm1 O1 C2 -170.0(6) . . . . ?
O2 Sm1 O1 C2 -36.5(5) . . . . ?
O9 Sm1 O1 C2 -2.3(7) . . . . ?
O6 Sm1 O1 C2 -108.5(6) . . . . ?
N4 Sm1 O1 C2 42.1(5) . . . . ?
N5 Sm1 O1 C2 106.0(6) . . . . ?
C3 C4 O2 Sm1 -27.8(10) . . . . ?
C5 C4 O2 Sm1 151.2(4) . . . . ?
O1 Sm1 O2 C4 34.7(5) . . . . ?
O10 Sm1 O2 C4 -132.7(5) . . . . ?
O5 Sm1 O2 C4 97.4(5) . . . . ?
O9 Sm1 O2 C4 -125.1(5) . . . . ?
O6 Sm1 O2 C4 160.4(5) . . . . ?
N4 Sm1 O2 C4 -50.3(5) . . . . ?
N5 Sm1 O2 C4 -11.6(6) . . . . ?
C6 C7 O3 C11 -3.3(10) . . . . ?
C8 C7 O3 C11 175.3(6) . . . . ?
C9 C8 O4 C12 -1.3(10) . . . . ?
C7 C8 O4 C12 179.1(6) . . . . ?
C15 C14 O5 Sm1 -27.3(9) . . . . ?
C13 C14 O5 Sm1 151.5(4) . . . . ?
O1 Sm1 O5 C14 167.7(5) . . . . ?
O10 Sm1 O5 C14 -47.2(5) . . . . ?
O2 Sm1 O5 C14 108.8(5) . . . . ?
O9 Sm1 O5 C14 -2.0(5) . . . . ?
O6 Sm1 O5 C14 39.7(4) . . . . ?
N4 Sm1 O5 C14 -131.3(5) . . . . ?
N5 Sm1 O5 C14 -120.7(5) . . . . ?
C15 C16 O6 Sm1 33.4(8) . . . . ?
C17 C16 O6 Sm1 -144.6(4) . . . . ?
O1 Sm1 O6 C16 -107.6(4) . . . . ?
O10 Sm1 O6 C16 35.7(4) . . . . ?
O5 Sm1 O6 C16 -41.7(4) . . . . ?
O2 Sm1 O6 C16 -172.7(5) . . . . ?
O9 Sm1 O6 C16 109.1(5) . . . . ?
N4 Sm1 O6 C16 129.0(4) . . . . ?
N5 Sm1 O6 C16 -4.4(6) . . . . ?
C18 C19 O7 C23 -15.8(10) . . . . ?
C20 C19 O7 C23 164.4(6) . . . . ?
C21 C20 O8 C24 1.6(11) . . . . ?
C19 C20 O8 C24 -177.2(6) . . . . ?
C27 C26 O9 Sm1 -19.2(10) . . . . ?
C25 C26 O9 Sm1 159.0(4) . . . . ?
O1 Sm1 O9 C26 -176.6(5) . . . . ?
O10 Sm1 O9 C26 32.5(5) . . . . ?
O5 Sm1 O9 C26 -13.9(6) . . . . ?
O2 Sm1 O9 C26 -143.4(5) . . . . ?
O6 Sm1 O9 C26 -55.0(5) . . . . ?
N4 Sm1 O9 C26 137.0(5) . . . . ?
N5 Sm1 O9 C26 90.9(5) . . . . ?
C27 C28 O10 Sm1 31.9(9) . . . . ?
C29 C28 O10 Sm1 -148.3(4) . . . . ?
O1 Sm1 O10 C28 168.2(5) . . . . ?
O5 Sm1 O10 C28 110.6(5) . . . . ?
O2 Sm1 O10 C28 -29.8(6) . . . . ?
O9 Sm1 O10 C28 -37.6(5) . . . . ?
O6 Sm1 O10 C28 37.7(5) . . . . ?
N4 Sm1 O10 C28 -106.4(5) . . . . ?
N5 Sm1 O10 C28 -164.2(5) . . . . ?
C30 C31 O11 C35 -2.8(10) . . . . ?
C32 C31 O11 C35 177.6(6) . . . . ?
C33 C32 O12 C36 -7.0(10) . . . . ?
C31 C32 O12 C36 174.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 921509'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_exp_683
#TrackingRef '5-ccdc-921510.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H11 F3 O4'
_chemical_formula_sum            'C13 H11 F3 O4'
_chemical_formula_weight         288.22

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4438(6)
_cell_length_b                   11.4961(8)
_cell_length_c                   13.5973(9)
_cell_angle_alpha                103.513(6)
_cell_angle_beta                 96.609(6)
_cell_angle_gamma                95.597(6)
_cell_volume                     1264.21(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2087
_cell_measurement_theta_min      3.0772
_cell_measurement_theta_max      29.5825

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9700
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8241
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4434
_reflns_number_gt                3119
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
dfix 1.33 0.01 c1 f1 c1 f2 c1 f3
dfix 1.33 0.01 c1 f1' c1 f2' c1 f3'
dfix 1.33 0.01 c14 f4 c14 f5 c14 f6
dfix 1.33 0.01 c14 f4' c14 f5' c14 f6'
isor 0.01 f1 f3 f1' f3' f2 f2' f4 f4' f5 f5' f6 f6'

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0487P)^2^+0.2189P] where P=(Fo^2^+2Fc^2^)/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         4434
_refine_ls_number_parameters     423
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.148
_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
F5' F 0.6434(19) 0.8462(10) 0.4115(9) 0.107(3) Uani 0.45(2) 1 d PDU A 2
F6' F 0.4253(11) 0.8001(18) 0.4564(10) 0.124(4) Uani 0.45(2) 1 d PDU A 2
F4' F 0.610(2) 0.6898(10) 0.4659(12) 0.117(4) Uani 0.45(2) 1 d PDU A 2
F1' F 1.0396(19) 0.6758(6) 0.1720(8) 0.140(4) Uani 0.437(12) 1 d PDU B 2
F3' F 0.8871(7) 0.7865(10) 0.2418(8) 0.103(3) Uani 0.437(12) 1 d PDU B 2
F2' F 1.1127(15) 0.7990(11) 0.3156(10) 0.146(4) Uani 0.437(12) 1 d PDU B 2
F1 F 0.9293(11) 0.6999(7) 0.1584(5) 0.123(3) Uani 0.563(12) 1 d PDU B 1
F2 F 1.1416(5) 0.7454(7) 0.2611(7) 0.097(2) Uani 0.563(12) 1 d PDU B 1
F3 F 0.9399(14) 0.8263(6) 0.2997(10) 0.150(3) Uani 0.563(12) 1 d PDU B 1
F4 F 0.5453(17) 0.7003(7) 0.4847(5) 0.095(2) Uani 0.55(2) 1 d PDU A 1
F5 F 0.6925(10) 0.8010(14) 0.4108(8) 0.121(3) Uani 0.55(2) 1 d PDU A 1
F6 F 0.4635(15) 0.8458(8) 0.4401(6) 0.103(3) Uani 0.55(2) 1 d PDU A 1
C1 C 0.9899(3) 0.7230(3) 0.2584(2) 0.0729(8) Uani 1 1 d D . .
C2 C 0.9370(3) 0.6261(2) 0.3081(2) 0.0603(6) Uani 1 1 d . B .
C3 C 0.8349(3) 0.5266(2) 0.26098(18) 0.0549(6) Uani 1 1 d . . .
C4 C 0.7836(3) 0.4417(2) 0.31959(18) 0.0539(6) Uani 1 1 d . B .
C5 C 0.6698(3) 0.3466(2) 0.25090(16) 0.0492(5) Uani 1 1 d . . .
C6 C 0.6540(3) 0.3672(2) 0.15427(17) 0.0504(5) Uani 1 1 d . B .
C7 C 0.7547(3) 0.4816(2) 0.15178(18) 0.0594(6) Uani 1 1 d . B .
H7A H 0.6885 0.5391 0.1320 0.071 Uiso 1 1 calc R . .
H7B H 0.8333 0.4656 0.1052 0.071 Uiso 1 1 calc R . .
C8 C 0.5838(3) 0.2469(2) 0.27172(17) 0.0525(6) Uani 1 1 d . B .
H8 H 0.5951 0.2342 0.3371 0.063 Uiso 1 1 calc R . .
C9 C 0.4825(3) 0.1685(2) 0.19317(17) 0.0518(6) Uani 1 1 d . . .
C10 C 0.4683(3) 0.1877(2) 0.09282(16) 0.0515(6) Uani 1 1 d . B .
C11 C 0.5531(3) 0.2868(2) 0.07412(17) 0.0548(6) Uani 1 1 d . . .
H11 H 0.5430 0.2998 0.0088 0.066 Uiso 1 1 calc R B .
C12 C 0.3987(4) 0.0412(2) 0.29734(19) 0.0796(8) Uani 1 1 d . . .
H12A H 0.5071 0.0292 0.3186 0.119 Uiso 1 1 calc R B .
H12B H 0.3276 -0.0309 0.2926 0.119 Uiso 1 1 calc R . .
H12C H 0.3685 0.1069 0.3464 0.119 Uiso 1 1 calc R . .
C13 C 0.3535(3) 0.1109(3) -0.08154(18) 0.0737(8) Uani 1 1 d . B .
H13A H 0.3134 0.1849 -0.0866 0.111 Uiso 1 1 calc R . .
H13B H 0.2807 0.0439 -0.1239 0.111 Uiso 1 1 calc R . .
H13C H 0.4573 0.1096 -0.1038 0.111 Uiso 1 1 calc R . .
C14 C 0.5419(3) 0.7540(2) 0.4098(2) 0.0659(7) Uani 1 1 d D . .
C15 C 0.4721(3) 0.6756(2) 0.30726(18) 0.0569(6) Uani 1 1 d . A .
C16 C 0.3869(3) 0.5664(2) 0.29218(16) 0.0511(6) Uani 1 1 d . . .
C17 C 0.3389(3) 0.4949(2) 0.36582(16) 0.0537(6) Uani 1 1 d . A .
H17A H 0.2869 0.5423 0.4186 0.064 Uiso 1 1 calc R . .
H17B H 0.4311 0.4662 0.3976 0.064 Uiso 1 1 calc R . .
C18 C 0.2234(3) 0.3918(2) 0.29784(16) 0.0494(5) Uani 1 1 d . . .
C19 C 0.2093(3) 0.3975(2) 0.19659(16) 0.0503(5) Uani 1 1 d . A .
C20 C 0.3092(3) 0.5038(2) 0.18915(17) 0.0544(6) Uani 1 1 d . A .
C21 C 0.1352(3) 0.2992(2) 0.32522(17) 0.0540(6) Uani 1 1 d . A .
H21 H 0.1440 0.2946 0.3930 0.065 Uiso 1 1 calc R . .
C22 C 0.0341(3) 0.2140(2) 0.24999(18) 0.0563(6) Uani 1 1 d . . .
C23 C 0.0201(3) 0.2197(2) 0.14621(17) 0.0564(6) Uani 1 1 d . A .
C24 C 0.1077(3) 0.3107(2) 0.11948(17) 0.0567(6) Uani 1 1 d . . .
H24 H 0.1003 0.3150 0.0517 0.068 Uiso 1 1 calc R A .
C25 C -0.1054(3) 0.1316(3) -0.02418(19) 0.0826(9) Uani 1 1 d . A .
H25A H -0.1419 0.2061 -0.0313 0.124 Uiso 1 1 calc R . .
H25B H -0.1836 0.0653 -0.0620 0.124 Uiso 1 1 calc R . .
H25C H -0.0048 0.1243 -0.0501 0.124 Uiso 1 1 calc R . .
C26 C -0.0619(4) 0.1131(3) 0.3701(2) 0.0855(9) Uani 1 1 d . . .
H26A H 0.0434 0.1039 0.3998 0.128 Uiso 1 1 calc R A .
H26B H -0.1366 0.0453 0.3717 0.128 Uiso 1 1 calc R . .
H26C H -0.0948 0.1859 0.4082 0.128 Uiso 1 1 calc R . .
O1 O 0.8304(2) 0.45312(15) 0.41236(12) 0.0682(5) Uani 1 1 d . . .
O2 O 1.0010(2) 0.65183(17) 0.40634(14) 0.0771(5) Uani 1 1 d . . .
H2 H 0.9648 0.5997 0.4328 0.116 Uiso 1 1 calc R B .
O3 O 0.3885(2) 0.06839(14) 0.20066(12) 0.0645(5) Uani 1 1 d . B .
O4 O 0.36711(19) 0.10251(15) 0.02231(12) 0.0637(5) Uani 1 1 d . . .
O5 O 0.4975(2) 0.72855(16) 0.23226(13) 0.0765(5) Uani 1 1 d . . .
H5 H 0.4557 0.6836 0.1773 0.115 Uiso 1 1 calc R A .
O6 O 0.3266(2) 0.54092(16) 0.11084(12) 0.0725(5) Uani 1 1 d . . .
O7 O -0.0846(2) 0.13010(16) 0.08095(13) 0.0731(5) Uani 1 1 d . . .
O8 O -0.0587(2) 0.11929(16) 0.26688(13) 0.0725(5) Uani 1 1 d . A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F5' 0.138(7) 0.076(4) 0.091(4) 0.017(3) 0.009(5) -0.045(4)
F6' 0.098(4) 0.153(8) 0.086(5) -0.035(5) 0.016(3) 0.002(5)
F4' 0.131(7) 0.102(4) 0.098(6) 0.024(4) -0.060(5) 0.018(5)
F1' 0.192(9) 0.124(5) 0.143(7) 0.069(5) 0.100(7) 0.026(5)
F3' 0.077(3) 0.117(6) 0.147(7) 0.094(5) 0.006(3) 0.034(3)
F2' 0.135(7) 0.132(7) 0.163(7) 0.085(5) -0.049(5) -0.064(5)
F1 0.140(5) 0.118(5) 0.107(4) 0.070(3) -0.027(3) -0.051(4)
F2 0.047(2) 0.107(4) 0.155(5) 0.072(4) 0.017(3) 0.003(2)
F3 0.200(8) 0.071(3) 0.212(7) 0.053(4) 0.103(6) 0.047(4)
F4 0.150(6) 0.069(3) 0.056(2) 0.024(2) -0.016(3) -0.016(3)
F5 0.080(3) 0.145(6) 0.105(4) -0.015(5) 0.011(2) -0.031(4)
F6 0.138(6) 0.078(4) 0.081(3) -0.002(2) -0.012(3) 0.041(4)
C1 0.0648(18) 0.0653(19) 0.090(2) 0.0294(17) 0.0045(17) -0.0001(15)
C2 0.0567(14) 0.0625(16) 0.0665(17) 0.0236(13) 0.0098(12) 0.0117(13)
C3 0.0541(13) 0.0548(14) 0.0591(15) 0.0195(12) 0.0109(11) 0.0063(12)
C4 0.0606(14) 0.0569(14) 0.0469(14) 0.0145(11) 0.0121(11) 0.0116(11)
C5 0.0560(13) 0.0494(13) 0.0453(13) 0.0146(11) 0.0107(10) 0.0102(11)
C6 0.0559(13) 0.0541(14) 0.0470(13) 0.0198(11) 0.0116(10) 0.0127(11)
C7 0.0637(14) 0.0649(16) 0.0567(15) 0.0291(13) 0.0093(11) 0.0076(12)
C8 0.0674(15) 0.0525(14) 0.0414(13) 0.0165(11) 0.0114(11) 0.0100(12)
C9 0.0619(14) 0.0470(13) 0.0496(14) 0.0145(11) 0.0146(11) 0.0089(11)
C10 0.0567(13) 0.0536(14) 0.0445(13) 0.0111(11) 0.0086(10) 0.0087(11)
C11 0.0604(14) 0.0647(15) 0.0431(13) 0.0194(12) 0.0081(11) 0.0107(12)
C12 0.116(2) 0.0647(17) 0.0603(17) 0.0291(14) 0.0109(15) -0.0117(16)
C13 0.0858(18) 0.087(2) 0.0432(14) 0.0135(13) 0.0042(13) 0.0003(15)
C14 0.0721(18) 0.0642(18) 0.0604(17) 0.0202(14) 0.0035(14) -0.0008(15)
C15 0.0629(14) 0.0627(16) 0.0503(14) 0.0234(12) 0.0080(11) 0.0107(12)
C16 0.0572(13) 0.0542(14) 0.0438(13) 0.0148(11) 0.0079(10) 0.0099(11)
C17 0.0603(14) 0.0583(14) 0.0444(13) 0.0176(11) 0.0058(10) 0.0073(11)
C18 0.0515(13) 0.0549(14) 0.0436(13) 0.0139(11) 0.0073(10) 0.0116(11)
C19 0.0537(13) 0.0559(14) 0.0431(13) 0.0133(11) 0.0092(10) 0.0113(11)
C20 0.0612(14) 0.0601(15) 0.0451(14) 0.0161(12) 0.0102(11) 0.0121(12)
C21 0.0588(14) 0.0602(15) 0.0451(13) 0.0179(11) 0.0061(11) 0.0079(12)
C22 0.0564(14) 0.0583(15) 0.0558(15) 0.0168(12) 0.0097(11) 0.0073(12)
C23 0.0551(14) 0.0608(15) 0.0491(14) 0.0073(12) 0.0041(11) 0.0056(12)
C24 0.0613(14) 0.0660(16) 0.0430(13) 0.0128(12) 0.0079(11) 0.0105(12)
C25 0.090(2) 0.094(2) 0.0509(16) 0.0073(15) 0.0015(14) -0.0137(16)
C26 0.096(2) 0.089(2) 0.0737(19) 0.0339(16) 0.0140(16) -0.0137(17)
O1 0.0841(12) 0.0703(11) 0.0467(10) 0.0151(8) 0.0048(8) -0.0034(9)
O2 0.0868(13) 0.0682(12) 0.0700(13) 0.0167(10) 0.0006(10) -0.0065(10)
O3 0.0854(12) 0.0548(10) 0.0516(10) 0.0162(8) 0.0092(8) -0.0056(9)
O4 0.0755(11) 0.0667(11) 0.0442(9) 0.0111(8) 0.0036(8) -0.0021(9)
O5 0.0955(14) 0.0771(13) 0.0607(11) 0.0311(10) 0.0111(10) -0.0049(10)
O6 0.0949(13) 0.0809(12) 0.0452(10) 0.0258(9) 0.0112(9) 0.0021(10)
O7 0.0805(12) 0.0758(12) 0.0533(11) 0.0087(9) 0.0017(9) -0.0110(10)
O8 0.0810(12) 0.0707(12) 0.0632(11) 0.0202(9) 0.0090(9) -0.0101(10)

_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
F5' C14 1.291(7) . ?
F6' C14 1.319(8) . ?
F4' C14 1.305(8) . ?
F1' C1 1.308(6) . ?
F3' C1 1.222(6) . ?
F2' C1 1.328(6) . ?
F1 C1 1.351(5) . ?
F2 C1 1.277(5) . ?
F3 C1 1.320(6) . ?
F4 C14 1.307(6) . ?
F5 C14 1.329(6) . ?
F6 C14 1.311(6) . ?
C1 C2 1.490(4) . ?
C2 O2 1.335(3) . ?
C2 C3 1.342(3) . ?
C3 C4 1.461(3) . ?
C3 C7 1.507(3) . ?
C4 O1 1.250(3) . ?
C4 C5 1.451(3) . ?
C5 C6 1.383(3) . ?
C5 C8 1.399(3) . ?
C6 C11 1.389(3) . ?
C6 C7 1.505(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.369(3) . ?
C8 H8 0.9300 . ?
C9 O3 1.364(3) . ?
C9 C10 1.426(3) . ?
C10 O4 1.349(3) . ?
C10 C11 1.376(3) . ?
C11 H11 0.9300 . ?
C12 O3 1.416(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.430(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.491(3) . ?
C15 O5 1.331(3) . ?
C15 C16 1.344(3) . ?
C16 C20 1.461(3) . ?
C16 C17 1.502(3) . ?
C17 C18 1.505(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.386(3) . ?
C18 C21 1.386(3) . ?
C19 C24 1.403(3) . ?
C19 C20 1.446(3) . ?
C20 O6 1.254(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C22 O8 1.358(3) . ?
C22 C23 1.420(3) . ?
C23 O7 1.358(3) . ?
C23 C24 1.365(3) . ?
C24 H24 0.9300 . ?
C25 O7 1.424(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O8 1.425(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2 H2 0.8200 . ?
O5 H5 0.8200 . ?

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
F3' C1 F2 127.9(4) . . ?
F3' C1 F1' 108.4(6) . . ?
F2 C1 F1' 66.8(5) . . ?
F3' C1 F3 39.3(4) . . ?
F2 C1 F3 106.4(5) . . ?
F1' C1 F3 135.8(5) . . ?
F3' C1 F2' 105.0(6) . . ?
F2 C1 F2' 41.3(6) . . ?
F1' C1 F2' 106.4(6) . . ?
F3 C1 F2' 70.3(6) . . ?
F3' C1 F1 67.2(4) . . ?
F2 C1 F1 104.8(4) . . ?
F1' C1 F1 44.4(4) . . ?
F3 C1 F1 104.1(5) . . ?
F2' C1 F1 132.6(5) . . ?
F3' C1 C2 114.6(4) . . ?
F2 C1 C2 115.3(3) . . ?
F1' C1 C2 110.0(4) . . ?
F3 C1 C2 111.7(4) . . ?
F2' C1 C2 111.9(4) . . ?
F1 C1 C2 113.5(3) . . ?
O2 C2 C3 124.0(2) . . ?
O2 C2 C1 111.6(2) . . ?
C3 C2 C1 124.5(2) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 C7 131.3(2) . . ?
C4 C3 C7 109.3(2) . . ?
O1 C4 C5 127.9(2) . . ?
O1 C4 C3 124.7(2) . . ?
C5 C4 C3 107.4(2) . . ?
C6 C5 C8 121.8(2) . . ?
C6 C5 C4 109.21(19) . . ?
C8 C5 C4 129.0(2) . . ?
C5 C6 C11 120.1(2) . . ?
C5 C6 C7 111.9(2) . . ?
C11 C6 C7 128.0(2) . . ?
C6 C7 C3 102.22(18) . . ?
C6 C7 H7A 111.3 . . ?
C3 C7 H7A 111.3 . . ?
C6 C7 H7B 111.3 . . ?
C3 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C9 C8 C5 118.2(2) . . ?
C9 C8 H8 120.9 . . ?
C5 C8 H8 120.9 . . ?
O3 C9 C8 125.6(2) . . ?
O3 C9 C10 113.97(19) . . ?
C8 C9 C10 120.4(2) . . ?
O4 C10 C11 125.2(2) . . ?
O4 C10 C9 114.28(19) . . ?
C11 C10 C9 120.5(2) . . ?
C10 C11 C6 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C6 C11 H11 120.5 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F5' C14 F4' 108.3(7) . . ?
F5' C14 F4 122.5(6) . . ?
F4' C14 F4 28.4(7) . . ?
F5' C14 F6 76.5(5) . . ?
F4' C14 F6 127.4(8) . . ?
F4 C14 F6 103.8(5) . . ?
F5' C14 F6' 104.6(6) . . ?
F4' C14 F6' 107.5(7) . . ?
F4 C14 F6' 79.7(6) . . ?
F6 C14 F6' 30.1(6) . . ?
F5' C14 F5 30.7(5) . . ?
F4' C14 F5 83.4(6) . . ?
F4 C14 F5 106.2(6) . . ?
F6 C14 F5 105.9(5) . . ?
F6' C14 F5 130.7(6) . . ?
F5' C14 C15 116.7(5) . . ?
F4' C14 C15 110.0(6) . . ?
F4 C14 C15 115.1(4) . . ?
F6 C14 C15 113.5(4) . . ?
F6' C14 C15 109.2(5) . . ?
F5 C14 C15 111.6(5) . . ?
O5 C15 C16 123.6(2) . . ?
O5 C15 C14 112.2(2) . . ?
C16 C15 C14 124.1(2) . . ?
C15 C16 C20 119.1(2) . . ?
C15 C16 C17 131.6(2) . . ?
C20 C16 C17 109.0(2) . . ?
C16 C17 C18 102.48(18) . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C19 C18 C21 120.1(2) . . ?
C19 C18 C17 111.62(19) . . ?
C21 C18 C17 128.29(19) . . ?
C18 C19 C24 121.6(2) . . ?
C18 C19 C20 109.09(19) . . ?
C24 C19 C20 129.3(2) . . ?
O6 C20 C19 128.1(2) . . ?
O6 C20 C16 124.2(2) . . ?
C19 C20 C16 107.69(19) . . ?
C22 C21 C18 118.7(2) . . ?
C22 C21 H21 120.7 . . ?
C18 C21 H21 120.7 . . ?
O8 C22 C21 124.4(2) . . ?
O8 C22 C23 114.4(2) . . ?
C21 C22 C23 121.2(2) . . ?
O7 C23 C24 125.5(2) . . ?
O7 C23 C22 114.6(2) . . ?
C24 C23 C22 119.9(2) . . ?
C23 C24 C19 118.5(2) . . ?
C23 C24 H24 120.8 . . ?
C19 C24 H24 120.8 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 O2 H2 109.5 . . ?
C9 O3 C12 117.47(18) . . ?
C10 O4 C13 117.86(18) . . ?
C15 O5 H5 109.5 . . ?
C23 O7 C25 117.3(2) . . ?
C22 O8 C26 117.76(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F3' C1 C2 O2 -106.2(7) . . . . ?
F2 C1 C2 O2 58.3(6) . . . . ?
F1' C1 C2 O2 131.3(8) . . . . ?
F3 C1 C2 O2 -63.4(8) . . . . ?
F2' C1 C2 O2 13.2(10) . . . . ?
F1 C1 C2 O2 179.2(6) . . . . ?
F3' C1 C2 C3 72.4(7) . . . . ?
F2 C1 C2 C3 -123.1(6) . . . . ?
F1' C1 C2 C3 -50.1(9) . . . . ?
F3 C1 C2 C3 115.2(8) . . . . ?
F2' C1 C2 C3 -168.2(10) . . . . ?
F1 C1 C2 C3 -2.2(7) . . . . ?
O2 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C3 C4 -176.0(2) . . . . ?
O2 C2 C3 C7 -178.4(2) . . . . ?
C1 C2 C3 C7 3.2(4) . . . . ?
C2 C3 C4 O1 -1.4(4) . . . . ?
C7 C3 C4 O1 179.2(2) . . . . ?
C2 C3 C4 C5 177.7(2) . . . . ?
C7 C3 C4 C5 -1.7(2) . . . . ?
O1 C4 C5 C6 -179.0(2) . . . . ?
C3 C4 C5 C6 2.0(2) . . . . ?
O1 C4 C5 C8 1.2(4) . . . . ?
C3 C4 C5 C8 -177.9(2) . . . . ?
C8 C5 C6 C11 -1.2(3) . . . . ?
C4 C5 C6 C11 178.89(19) . . . . ?
C8 C5 C6 C7 178.3(2) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
C5 C6 C7 C3 0.5(2) . . . . ?
C11 C6 C7 C3 180.0(2) . . . . ?
C2 C3 C7 C6 -178.5(2) . . . . ?
C4 C3 C7 C6 0.8(2) . . . . ?
C6 C5 C8 C9 0.3(3) . . . . ?
C4 C5 C8 C9 -179.9(2) . . . . ?
C5 C8 C9 O3 -179.0(2) . . . . ?
C5 C8 C9 C10 1.1(3) . . . . ?
O3 C9 C10 O4 -1.3(3) . . . . ?
C8 C9 C10 O4 178.68(19) . . . . ?
O3 C9 C10 C11 178.4(2) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
O4 C10 C11 C6 -179.7(2) . . . . ?
C9 C10 C11 C6 0.7(3) . . . . ?
C5 C6 C11 C10 0.7(3) . . . . ?
C7 C6 C11 C10 -178.8(2) . . . . ?
F5' C14 C15 O5 -14.6(10) . . . . ?
F4' C14 C15 O5 -138.6(10) . . . . ?
F4 C14 C15 O5 -168.9(8) . . . . ?
F6 C14 C15 O5 71.6(7) . . . . ?
F6' C14 C15 O5 103.7(11) . . . . ?
F5 C14 C15 O5 -47.9(9) . . . . ?
F5' C14 C15 C16 168.3(10) . . . . ?
F4' C14 C15 C16 44.4(10) . . . . ?
F4 C14 C15 C16 14.0(8) . . . . ?
F6 C14 C15 C16 -105.4(7) . . . . ?
F6' C14 C15 C16 -73.3(11) . . . . ?
F5 C14 C15 C16 135.1(9) . . . . ?
O5 C15 C16 C20 -3.6(4) . . . . ?
C14 C15 C16 C20 173.2(2) . . . . ?
O5 C15 C16 C17 -176.7(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 171.1(2) . . . . ?
C20 C16 C17 C18 -2.6(2) . . . . ?
C16 C17 C18 C19 2.4(2) . . . . ?
C16 C17 C18 C21 -177.0(2) . . . . ?
C21 C18 C19 C24 -0.4(3) . . . . ?
C17 C18 C19 C24 -179.8(2) . . . . ?
C21 C18 C19 C20 178.2(2) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
C18 C19 C20 O6 -178.8(2) . . . . ?
C24 C19 C20 O6 -0.3(4) . . . . ?
C18 C19 C20 C16 -0.5(2) . . . . ?
C24 C19 C20 C16 177.9(2) . . . . ?
C15 C16 C20 O6 5.8(3) . . . . ?
C17 C16 C20 O6 -179.6(2) . . . . ?
C15 C16 C20 C19 -172.5(2) . . . . ?
C17 C16 C20 C19 2.1(2) . . . . ?
C19 C18 C21 C22 -0.1(3) . . . . ?
C17 C18 C21 C22 179.3(2) . . . . ?
C18 C21 C22 O8 -179.9(2) . . . . ?
C18 C21 C22 C23 0.3(3) . . . . ?
O8 C22 C23 O7 0.5(3) . . . . ?
C21 C22 C23 O7 -179.7(2) . . . . ?
O8 C22 C23 C24 -179.8(2) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
O7 C23 C24 C19 179.2(2) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C18 C19 C24 C23 0.7(3) . . . . ?
C20 C19 C24 C23 -177.6(2) . . . . ?
C8 C9 O3 C12 -1.5(3) . . . . ?
C10 C9 O3 C12 178.4(2) . . . . ?
C11 C10 O4 C13 4.1(3) . . . . ?
C9 C10 O4 C13 -176.2(2) . . . . ?
C24 C23 O7 C25 -0.4(3) . . . . ?
C22 C23 O7 C25 179.3(2) . . . . ?
C21 C22 O8 C26 5.4(3) . . . . ?
C23 C22 O8 C26 -174.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O6 0.82 1.85 2.577(3) 146.8 .
O2 H2 O1 0.82 1.88 2.602(2) 146.1 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.035


_database_code_depnum_ccdc_archive 'CCDC 921510'