# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015

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

data_c
_database_code_depnum_ccdc_archive 'CCDC 1052336'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 Eu F9 O11 S'
_chemical_formula_weight         983.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.1497(5)
_cell_length_b                   13.5201(5)
_cell_length_c                   14.2594(7)
_cell_angle_alpha                75.358(4)
_cell_angle_beta                 74.280(4)
_cell_angle_gamma                83.906(3)
_cell_volume                     2000.30(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5250
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      28.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   

;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15490
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         28.81
_reflns_number_total             8960
_reflns_number_gt                6258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0597P)²+1.2850P] where P=(Fo²+2Fc²)/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         8960
_refine_ls_number_parameters     522
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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
Eu1 Eu 0.41133(3) 0.825903(17) 0.167007(17) 0.06927(12) Uani 1 1 d . . .
S1 S 0.4437(3) 0.76681(12) -0.06591(12) 0.1274(8) Uani 1 1 d . . .
O1 O 0.2842(4) 0.9727(3) 0.1135(3) 0.0864(11) Uani 1 1 d . . .
O2 O 0.6285(5) 0.6026(3) 0.7083(3) 0.1169(17) Uani 1 1 d . . .
O3 O 0.4522(5) 0.8509(3) -0.0155(3) 0.1031(15) Uani 1 1 d . . .
O4 O 0.5409(4) 0.6873(3) 0.1177(3) 0.0818(10) Uani 1 1 d . . .
O5 O 0.5328(4) 0.7552(3) 0.2836(3) 0.0793(10) Uani 1 1 d . . .
O6 O 0.3708(4) 0.9392(3) 0.2798(3) 0.0870(11) Uani 1 1 d . . .
O7 O 0.5810(4) 0.9433(3) 0.0930(3) 0.0787(10) Uani 1 1 d D . .
O8 O -0.0472(8) 0.6483(9) 0.7687(9) 0.251(5) Uani 1 1 d . . .
O9 O 0.2743(5) 0.7458(4) 0.3166(3) 0.1080(15) Uani 1 1 d . . .
O10 O 0.2491(5) 0.7464(3) 0.1345(4) 0.1008(14) Uani 1 1 d . . .
O11 O 0.2550(7) 1.0346(5) 0.7022(4) 0.145(2) Uani 1 1 d . . .
C1 C 0.1813(10) 1.1065(8) 0.7465(7) 0.166(4) Uani 1 1 d . . .
H1A H 0.1957 1.1011 0.8110 0.249 Uiso 1 1 calc R . .
H1B H 0.0953 1.0952 0.7542 0.249 Uiso 1 1 calc R . .
H1C H 0.2015 1.1736 0.7051 0.249 Uiso 1 1 calc R . .
C2 C 0.1987(6) 1.0190(5) 0.1667(5) 0.0805(15) Uani 1 1 d . . .
C3 C 0.1103(8) 1.0789(7) 0.1064(7) 0.113(2) Uani 1 1 d . . .
C4 C 0.6075(5) 0.6197(5) 0.1591(4) 0.0801(15) Uani 1 1 d . . .
C5 C 0.0134(11) 0.6643(10) 0.6581(8) 0.155(4) Uani 1 1 d . . .
C6 C 0.5885(4) 0.6730(4) 0.3121(4) 0.0657(12) Uani 1 1 d . . .
C7 C 0.1291(11) 0.6881(8) 0.6258(9) 0.154(4) Uani 1 1 d . . .
H7A H 0.1767 0.6932 0.6687 0.185 Uiso 1 1 calc R . .
C8 C 0.6249(6) 0.6135(5) 0.6123(4) 0.0841(16) Uani 1 1 d . . .
C9 C 0.6071(5) 0.6509(4) 0.4146(4) 0.0648(12) Uani 1 1 d . . .
C10 C -0.0065(13) 0.6750(13) 0.5044(11) 0.247(9) Uani 1 1 d . . .
H10A H -0.0555 0.6663 0.4638 0.296 Uiso 1 1 calc R . .
C11 C 0.2741(6) 0.9864(4) 0.3167(4) 0.0763(14) Uani 1 1 d . . .
C12 C 0.2601(6) 1.0034(4) 0.4185(4) 0.0821(15) Uani 1 1 d . . .
C13 C 0.6307(6) 0.6036(5) 0.2506(4) 0.0844(16) Uani 1 1 d . . .
H13A H 0.6759 0.5448 0.2732 0.101 Uiso 1 1 calc R . .
C14 C 0.0702(12) 0.6892(10) 0.1199(13) 0.173(5) Uani 1 1 d . . .
C15 C 0.2496(9) 1.0260(6) 0.6092(5) 0.112(2) Uani 1 1 d . . .
C16 C 0.1810(11) 0.7066(8) 0.5156(7) 0.146(3) Uani 1 1 d . . .
H16A H 0.2635 0.7247 0.4873 0.175 Uiso 1 1 calc R . .
C17 C 0.1686(7) 1.0615(7) 0.4654(6) 0.117(2) Uani 1 1 d . . .
H17A H 0.1077 1.0943 0.4336 0.140 Uiso 1 1 calc R . .
C18 C 0.5865(10) 0.7070(6) 0.5639(5) 0.144(4) Uani 1 1 d . . .
H18A H 0.5672 0.7601 0.5968 0.173 Uiso 1 1 calc R . .
C19 C 0.0950(7) 0.7015(6) 0.2858(9) 0.116(3) Uani 1 1 d . . .
H19A H 0.0131 0.6814 0.3127 0.139 Uiso 1 1 calc R . .
C20 C 0.6632(10) 0.5400(9) 0.0952(7) 0.138(4) Uani 1 1 d . . .
C21 C 0.1112(8) 0.6975(6) 0.4584(7) 0.112(2) Uani 1 1 d . . .
C22 C 0.5761(8) 0.7239(5) 0.4668(5) 0.122(3) Uani 1 1 d . . .
H22A H 0.5468 0.7877 0.4365 0.146 Uiso 1 1 calc R . .
C23 C 0.6604(7) 0.5402(5) 0.5602(5) 0.099(2) Uani 1 1 d . . .
H23A H 0.6902 0.4766 0.5904 0.119 Uiso 1 1 calc R . .
C24 C 0.1645(8) 1.0728(7) 0.5618(6) 0.126(3) Uani 1 1 d . . .
H24A H 0.1014 1.1135 0.5926 0.151 Uiso 1 1 calc R . .
C25 C 0.1455(9) 0.7149(6) 0.1848(8) 0.107(2) Uani 1 1 d . . .
C26 C 0.3463(19) 0.8192(8) -0.1463(10) 0.293(11) Uani 1 1 d . . .
H36A H 0.3739 0.7938 -0.2060 0.440 Uiso 1 1 calc R . .
H36B H 0.3497 0.8924 -0.1637 0.440 Uiso 1 1 calc R . .
H36C H 0.2621 0.8000 -0.1131 0.440 Uiso 1 1 calc R . .
C27 C 0.1623(7) 0.7170(5) 0.3495(6) 0.099(2) Uani 1 1 d . . .
C28 C 0.6528(7) 0.5590(4) 0.4625(5) 0.096(2) Uani 1 1 d . . .
H28A H 0.6794 0.5079 0.4276 0.115 Uiso 1 1 calc R . .
C29 C 0.6783(8) 0.5095(5) 0.7595(5) 0.116(2) Uani 1 1 d . . .
H29A H 0.6758 0.5139 0.8262 0.174 Uiso 1 1 calc R . .
H29B H 0.7630 0.4981 0.7240 0.174 Uiso 1 1 calc R . .
H29C H 0.6294 0.4537 0.7629 0.174 Uiso 1 1 calc R . .
C30 C 0.1823(6) 1.0252(5) 0.2630(5) 0.0887(17) Uani 1 1 d . . .
H30A H 0.1089 1.0557 0.2946 0.106 Uiso 1 1 calc R . .
C31 C 0.3459(11) 0.9592(8) 0.4688(6) 0.167(5) Uani 1 1 d . . .
H31A H 0.4112 0.9198 0.4384 0.201 Uiso 1 1 calc R . .
C32 C 0.3407(13) 0.9699(8) 0.5629(7) 0.200(6) Uani 1 1 d . . .
H32A H 0.4018 0.9376 0.5948 0.240 Uiso 1 1 calc R . .
C33 C 0.0326(14) 0.6433(10) 0.8232(10) 0.210(7) Uani 1 1 d . . .
H33A H -0.0120 0.6366 0.8921 0.315 Uiso 1 1 calc R . .
H33B H 0.0789 0.7046 0.8002 0.315 Uiso 1 1 calc R . .
H33C H 0.0889 0.5851 0.8169 0.315 Uiso 1 1 calc R . .
C34 C -0.0614(16) 0.6638(17) 0.5984(16) 0.297(11) Uani 1 1 d U . .
H34A H -0.1469 0.6559 0.6231 0.357 Uiso 1 1 calc R . .
C35 C 0.5908(15) 0.7715(9) -0.1566(8) 0.242(8) Uani 1 1 d U . .
H35A H 0.5808 0.7539 -0.2151 0.363 Uiso 1 1 calc R . .
H35B H 0.6492 0.7237 -0.1287 0.363 Uiso 1 1 calc R . .
H35C H 0.6212 0.8393 -0.1746 0.363 Uiso 1 1 calc R . .
F1 F 0.6931(9) 0.4508(6) 0.1472(6) 0.233(4) Uani 1 1 d . . .
F2 F 0.5943(8) 0.5152(6) 0.0525(6) 0.228(4) Uani 1 1 d . . .
F3 F 0.7627(9) 0.5704(7) 0.0337(8) 0.309(7) Uani 1 1 d . . .
F4 F 0.0675(6) 1.0229(5) 0.0617(5) 0.183(3) Uani 1 1 d . . .
F5 F 0.0079(5) 1.1174(5) 0.1620(4) 0.163(2) Uani 1 1 d . . .
F6 F 0.1642(6) 1.1557(5) 0.0383(5) 0.173(2) Uani 1 1 d . . .
F7 F -0.0398(8) 0.6561(12) 0.1708(10) 0.319(8) Uani 1 1 d . . .
F8 F 0.0454(13) 0.7656(7) 0.0572(11) 0.334(8) Uani 1 1 d . . .
F9 F 0.1210(6) 0.6183(6) 0.0769(6) 0.196(3) Uani 1 1 d . . .
H1 H 0.563(6) 1.0133(18) 0.085(5) 0.12(2) Uiso 1 1 d D . .
H2 H 0.655(4) 0.931(6) 0.045(4) 0.13(3) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O9 2.340(4) . ?
Eu1 O4 2.373(4) . ?
Eu1 O5 2.378(3) . ?
Eu1 O1 2.399(4) . ?
Eu1 O10 2.400(5) . ?
Eu1 O6 2.417(4) . ?
Eu1 O7 2.433(4) . ?
Eu1 O3 2.458(4) . ?
S1 O3 1.514(4) . ?
S1 C26 1.760(11) . ?
S1 C35 1.788(12) . ?
O1 C2 1.264(7) . ?
O2 C8 1.351(7) . ?
O2 C29 1.426(7) . ?
O4 C4 1.248(7) . ?
O5 C6 1.245(6) . ?
O6 C11 1.249(7) . ?
O7 H1 0.93(2) . ?
O7 H2 0.94(2) . ?
O8 C33 1.317(13) . ?
O8 C5 1.507(14) . ?
O9 C27 1.275(8) . ?
O10 C25 1.237(10) . ?
O11 C1 1.370(10) . ?
O11 C15 1.379(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C30 1.358(8) . ?
C2 C3 1.518(9) . ?
C3 F6 1.300(10) . ?
C3 F4 1.302(9) . ?
C3 F5 1.340(9) . ?
C4 C13 1.357(8) . ?
C4 C20 1.557(10) . ?
C5 C7 1.293(13) . ?
C5 C34 1.346(19) . ?
C6 C13 1.404(7) . ?
C6 C9 1.482(6) . ?
C7 C16 1.486(14) . ?
C7 H7A 0.9300 . ?
C8 C23 1.349(8) . ?
C8 C18 1.365(8) . ?
C9 C22 1.344(8) . ?
C9 C28 1.376(7) . ?
C10 C34 1.29(2) . ?
C10 C21 1.328(13) . ?
C10 H10A 0.9300 . ?
C11 C30 1.421(8) . ?
C11 C12 1.491(8) . ?
C12 C31 1.350(10) . ?
C12 C17 1.352(9) . ?
C13 H13A 0.9300 . ?
C14 F8 1.245(15) . ?
C14 F9 1.268(13) . ?
C14 F7 1.304(17) . ?
C14 C25 1.525(12) . ?
C15 C24 1.326(11) . ?
C15 C32 1.330(12) . ?
C16 C21 1.304(12) . ?
C16 H16A 0.9300 . ?
C17 C24 1.409(10) . ?
C17 H17A 0.9300 . ?
C18 C22 1.380(8) . ?
C18 H18A 0.9300 . ?
C19 C25 1.370(12) . ?
C19 C27 1.389(11) . ?
C19 H19A 0.9300 . ?
C20 F2 1.219(11) . ?
C20 F3 1.248(12) . ?
C20 F1 1.309(11) . ?
C21 C27 1.467(11) . ?
C22 H22A 0.9300 . ?
C23 C28 1.376(8) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C26 H36A 0.9600 . ?
C26 H36B 0.9600 . ?
C26 H36C 0.9600 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9300 . ?
C31 C32 1.370(10) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Eu1 O4 102.79(16) . . ?
O9 Eu1 O5 72.88(15) . . ?
O4 Eu1 O5 69.92(12) . . ?
O9 Eu1 O1 100.23(17) . . ?
O4 Eu1 O1 145.00(13) . . ?
O5 Eu1 O1 143.03(13) . . ?
O9 Eu1 O10 68.97(17) . . ?
O4 Eu1 O10 85.02(16) . . ?
O5 Eu1 O10 127.67(13) . . ?
O1 Eu1 O10 79.05(15) . . ?
O9 Eu1 O6 72.24(16) . . ?
O4 Eu1 O6 144.11(13) . . ?
O5 Eu1 O6 74.81(12) . . ?
O1 Eu1 O6 68.62(13) . . ?
O10 Eu1 O6 123.04(17) . . ?
O9 Eu1 O7 144.92(14) . . ?
O4 Eu1 O7 91.87(14) . . ?
O5 Eu1 O7 82.91(13) . . ?
O1 Eu1 O7 83.99(15) . . ?
O10 Eu1 O7 144.94(15) . . ?
O6 Eu1 O7 77.22(14) . . ?
O9 Eu1 O3 141.26(16) . . ?
O4 Eu1 O3 71.17(13) . . ?
O5 Eu1 O3 133.33(16) . . ?
O1 Eu1 O3 74.34(15) . . ?
O10 Eu1 O3 72.37(17) . . ?
O6 Eu1 O3 134.58(13) . . ?
O7 Eu1 O3 73.59(13) . . ?
O3 S1 C26 104.9(4) . . ?
O3 S1 C35 102.3(4) . . ?
C26 S1 C35 99.5(8) . . ?
C2 O1 Eu1 128.4(4) . . ?
C8 O2 C29 119.4(5) . . ?
S1 O3 Eu1 123.4(2) . . ?
C4 O4 Eu1 134.0(3) . . ?
C6 O5 Eu1 138.7(3) . . ?
C11 O6 Eu1 132.3(4) . . ?
Eu1 O7 H1 119(4) . . ?
Eu1 O7 H2 125(5) . . ?
H1 O7 H2 110(6) . . ?
C33 O8 C5 113.5(11) . . ?
C27 O9 Eu1 139.9(5) . . ?
C25 O10 Eu1 134.4(5) . . ?
C1 O11 C15 120.4(8) . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C30 129.4(6) . . ?
O1 C2 C3 110.9(6) . . ?
C30 C2 C3 119.6(6) . . ?
F6 C3 F4 107.7(8) . . ?
F6 C3 F5 106.6(7) . . ?
F4 C3 F5 104.2(7) . . ?
F6 C3 C2 111.5(7) . . ?
F4 C3 C2 112.6(7) . . ?
F5 C3 C2 113.7(7) . . ?
O4 C4 C13 129.9(5) . . ?
O4 C4 C20 112.0(5) . . ?
C13 C4 C20 117.9(6) . . ?
C7 C5 C34 124.2(12) . . ?
C7 C5 O8 118.6(13) . . ?
C34 C5 O8 116.8(13) . . ?
O5 C6 C13 121.5(5) . . ?
O5 C6 C9 117.1(4) . . ?
C13 C6 C9 121.4(5) . . ?
C5 C7 C16 115.5(11) . . ?
C5 C7 H7A 122.3 . . ?
C16 C7 H7A 122.3 . . ?
C23 C8 O2 124.9(5) . . ?
C23 C8 C18 118.0(5) . . ?
O2 C8 C18 117.1(5) . . ?
C22 C9 C28 116.3(5) . . ?
C22 C9 C6 119.0(5) . . ?
C28 C9 C6 124.7(5) . . ?
C34 C10 C21 128.0(17) . . ?
C34 C10 H10A 116.0 . . ?
C21 C10 H10A 116.0 . . ?
O6 C11 C30 121.6(5) . . ?
O6 C11 C12 117.5(5) . . ?
C30 C11 C12 120.9(6) . . ?
C31 C12 C17 116.2(6) . . ?
C31 C12 C11 118.3(6) . . ?
C17 C12 C11 125.5(6) . . ?
C4 C13 C6 122.2(5) . . ?
C4 C13 H13A 118.9 . . ?
C6 C13 H13A 118.9 . . ?
F8 C14 F9 110.1(16) . . ?
F8 C14 F7 102.8(11) . . ?
F9 C14 F7 104.1(11) . . ?
F8 C14 C25 112.5(10) . . ?
F9 C14 C25 113.3(9) . . ?
F7 C14 C25 113.2(14) . . ?
C24 C15 C32 118.6(7) . . ?
C24 C15 O11 125.0(8) . . ?
C32 C15 O11 116.4(8) . . ?
C21 C16 C7 120.1(10) . . ?
C21 C16 H16A 119.9 . . ?
C7 C16 H16A 119.9 . . ?
C12 C17 C24 120.8(8) . . ?
C12 C17 H17A 119.6 . . ?
C24 C17 H17A 119.6 . . ?
C8 C18 C22 120.9(6) . . ?
C8 C18 H18A 119.5 . . ?
C22 C18 H18A 119.5 . . ?
C25 C19 C27 122.0(7) . . ?
C25 C19 H19A 119.0 . . ?
C27 C19 H19A 119.0 . . ?
F2 C20 F3 109.9(9) . . ?
F2 C20 F1 101.0(11) . . ?
F3 C20 F1 104.8(9) . . ?
F2 C20 C4 116.1(7) . . ?
F3 C20 C4 110.1(10) . . ?
F1 C20 C4 114.1(7) . . ?
C16 C21 C10 116.1(11) . . ?
C16 C21 C27 120.0(8) . . ?
C10 C21 C27 123.8(11) . . ?
C9 C22 C18 122.0(6) . . ?
C9 C22 H22A 119.0 . . ?
C18 C22 H22A 119.0 . . ?
C8 C23 C28 120.3(5) . . ?
C8 C23 H23A 119.8 . . ?
C28 C23 H23A 119.8 . . ?
C15 C24 C17 120.9(8) . . ?
C15 C24 H24A 119.6 . . ?
C17 C24 H24A 119.6 . . ?
O10 C25 C19 128.7(7) . . ?
O10 C25 C14 111.7(11) . . ?
C19 C25 C14 119.6(11) . . ?
S1 C26 H36A 109.5 . . ?
S1 C26 H36B 109.5 . . ?
H36A C26 H36B 109.5 . . ?
S1 C26 H36C 109.5 . . ?
H36A C26 H36C 109.5 . . ?
H36B C26 H36C 109.5 . . ?
O9 C27 C19 121.6(8) . . ?
O9 C27 C21 116.0(8) . . ?
C19 C27 C21 122.4(8) . . ?
C23 C28 C9 122.4(5) . . ?
C23 C28 H28A 118.8 . . ?
C9 C28 H28A 118.8 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C30 C11 121.8(6) . . ?
C2 C30 H30A 119.1 . . ?
C11 C30 H30A 119.1 . . ?
C12 C31 C32 122.7(8) . . ?
C12 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C15 C32 C31 120.9(8) . . ?
C15 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C34 C5 115.5(16) . . ?
C10 C34 H34A 122.3 . . ?
C5 C34 H34A 122.2 . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
O7 H1 O3 0.93(2) 1.87(3) 2.747(5) 157(6) 2_675
O7 H2 O1 0.94(2) 2.26(6) 2.915(6) 125(6) 2_675
O7 H2 F6 0.94(2) 2.40(3) 3.309(8) 160(6) 2_675

_diffrn_measured_fraction_theta_max 0.858
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.102
