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

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

data_import-yk13
_database_code_depnum_ccdc_archive 'CCDC 1510233'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H28 Cl2 Eu F9 N2 O6 S10'
_chemical_formula_weight         1407.15

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'
S S 0.1246 0.1234 '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'
Eu Eu -0.1578 3.6682 '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                   11.7393(7)
_cell_length_b                   14.6701(9)
_cell_length_c                   17.5396(9)
_cell_angle_alpha                98.076(3)
_cell_angle_beta                 101.888(3)
_cell_angle_gamma                113.182(2)
_cell_volume                     2633.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2634
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      18.82

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25495
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.61
_reflns_number_total             11896
_reflns_number_gt                5347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1641P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0258(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11896
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.3030
_refine_ls_wR_factor_gt          0.2306
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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 0.7983(16) 0.1288(12) 1.3177(9) 0.088(5) Uani 1 1 d . . .
H1A H 0.8445 0.1368 1.3720 0.132 Uiso 1 1 calc R . .
H1B H 0.7562 0.0576 1.2901 0.132 Uiso 1 1 calc R . .
H1C H 0.7347 0.1544 1.3179 0.132 Uiso 1 1 calc R . .
C2 C 0.8348(15) -0.0293(12) 1.0169(9) 0.088(5) Uani 1 1 d . . .
H2A H 0.8763 -0.0738 1.0121 0.133 Uiso 1 1 calc R . .
H2B H 0.8620 0.0198 0.9857 0.133 Uiso 1 1 calc R . .
H2C H 0.7427 -0.0689 0.9974 0.133 Uiso 1 1 calc R . .
C3 C 0.7926(12) 0.1071(9) 1.1103(8) 0.059(3) Uani 1 1 d . . .
C4 C 0.8052(12) 0.1722(9) 1.1727(7) 0.055(3) Uani 1 1 d . . .
C5 C 0.6335(11) 0.1803(9) 1.0574(7) 0.055(3) Uani 1 1 d . . .
C6 C 0.5479(11) 0.2068(10) 1.0152(8) 0.061(3) Uani 1 1 d . . .
C7 C 0.3959(12) 0.2292(10) 0.8953(8) 0.064(3) Uani 1 1 d . . .
H7 H 0.3491 0.2251 0.8442 0.076 Uiso 1 1 calc R . .
C8 C 0.4009(11) 0.2939(9) 0.9604(6) 0.052(3) Uani 1 1 d . . .
C9 C 0.3373(10) 0.3602(9) 0.9589(7) 0.052(3) Uani 1 1 d . . .
C10 C 0.2436(11) 0.3480(8) 0.8889(7) 0.048(3) Uani 1 1 d . . .
H10 H 0.2241 0.2973 0.8435 0.058 Uiso 1 1 calc R . .
C11 C 0.3617(11) 0.4348(9) 1.0262(7) 0.054(3) Uani 1 1 d . . .
H11 H 0.4223 0.4440 1.0736 0.065 Uiso 1 1 calc R . .
C12 C 0.2986(11) 0.4942(9) 1.0235(7) 0.058(3) Uani 1 1 d . . .
H12 H 0.3148 0.5436 1.0690 0.070 Uiso 1 1 calc R . .
C13 C 0.2061(10) 0.4806(7) 0.9501(6) 0.045(3) Uani 1 1 d . . .
C14 C 0.1343(11) 0.5421(8) 0.9423(7) 0.050(3) Uani 1 1 d . . .
C15 C -0.0026(12) 0.5959(9) 0.8829(7) 0.054(3) Uani 1 1 d . . .
C16 C 0.0346(12) 0.6592(8) 0.9614(7) 0.057(3) Uani 1 1 d . . .
C17 C -0.0190(12) 0.7253(9) 0.9797(7) 0.058(3) Uani 1 1 d . . .
H17 H 0.0056 0.7653 1.0316 0.069 Uiso 1 1 calc R . .
C18 C -0.1089(14) 0.7300(10) 0.9192(8) 0.067(4) Uani 1 1 d . . .
H18 H -0.1466 0.7735 0.9305 0.080 Uiso 1 1 calc R . .
C19 C -0.1456(12) 0.6715(9) 0.8412(8) 0.059(3) Uani 1 1 d . . .
H19 H -0.2056 0.6780 0.8012 0.071 Uiso 1 1 calc R . .
C20 C -0.0947(12) 0.6037(9) 0.8218(7) 0.059(3) Uani 1 1 d . . .
H20 H -0.1208 0.5642 0.7696 0.071 Uiso 1 1 calc R . .
C21 C -0.4146(13) 0.3198(10) 0.7279(8) 0.0630(12) Uani 1 1 d . . .
C22 C -0.2982(13) 0.2975(10) 0.7534(7) 0.0630(12) Uani 1 1 d . . .
C23 C -0.3165(13) 0.2031(10) 0.7656(7) 0.0630(12) Uani 1 1 d . . .
H23 H -0.4011 0.1542 0.7557 0.076 Uiso 1 1 calc R . .
C24 C -0.2168(13) 0.1748(10) 0.7920(7) 0.0630(12) Uani 1 1 d . . .
C25 C -0.2474(13) 0.0691(10) 0.8010(7) 0.0630(12) Uani 1 1 d . . .
C26 C -0.3754(13) -0.0127(9) 0.7997(7) 0.0630(12) Uani 1 1 d . . .
H26 H -0.4535 -0.0091 0.7963 0.076 Uiso 1 1 calc R . .
C27 C -0.3456(13) -0.0969(10) 0.8052(7) 0.0630(12) Uani 1 1 d . . .
H27 H -0.4080 -0.1596 0.8064 0.076 Uiso 1 1 calc R . .
C28 C -0.2229(13) -0.0828(10) 0.8085(7) 0.0630(12) Uani 1 1 d . . .
H28 H -0.1966 -0.1348 0.8099 0.076 Uiso 1 1 calc R . .
C29 C 0.3886(16) 0.5763(14) 0.6897(11) 0.095(5) Uani 1 1 d . . .
C30 C 0.2421(14) 0.5443(10) 0.6906(8) 0.070(4) Uani 1 1 d . . .
C31 C 0.1719(14) 0.5783(9) 0.6428(7) 0.067(4) Uani 1 1 d . . .
H31 H 0.2109 0.6228 0.6132 0.080 Uiso 1 1 calc R . .
C32 C 0.0406(15) 0.5479(9) 0.6365(7) 0.066(4) Uani 1 1 d . . .
C33 C -0.0408(13) 0.5793(10) 0.5774(7) 0.065(4) Uani 1 1 d . . .
C34 C 0.0052(12) 0.6472(8) 0.5241(6) 0.048(3) Uani 1 1 d . . .
H34 H 0.0889 0.6790 0.5200 0.058 Uiso 1 1 calc R . .
C35 C -0.109(3) 0.6530(16) 0.4801(10) 0.124(8) Uani 1 1 d . . .
H35 H -0.1087 0.6872 0.4392 0.149 Uiso 1 1 calc R . .
C36 C -0.222(2) 0.6033(17) 0.5031(10) 0.122(7) Uani 1 1 d . . .
H36 H -0.3006 0.6047 0.4830 0.147 Uiso 1 1 calc R . .
C37 C 0.1035(15) 0.1101(12) 0.6608(9) 0.075(4) Uani 1 1 d . . .
C38 C 0.0266(13) 0.1724(10) 0.6594(7) 0.057(3) Uani 1 1 d . . .
C39 C -0.0923(12) 0.1281(9) 0.5999(7) 0.055(3) Uani 1 1 d . . .
H39 H -0.1225 0.0621 0.5684 0.066 Uiso 1 1 calc R . .
C40 C -0.1676(12) 0.1844(9) 0.5873(7) 0.053(3) Uani 1 1 d . . .
C41 C -0.2847(11) 0.1404(8) 0.5201(6) 0.050(3) Uani 1 1 d . . .
C42 C -0.3486(12) 0.0407(10) 0.4638(7) 0.057(3) Uani 1 1 d . . .
H42 H -0.3195 -0.0098 0.4646 0.069 Uiso 1 1 calc R . .
C43 C -0.4563(15) 0.0308(12) 0.4099(9) 0.081(4) Uani 1 1 d . . .
H43 H -0.5095 -0.0282 0.3692 0.097 Uiso 1 1 calc R . .
C44 C -0.4802(13) 0.1171(12) 0.4209(8) 0.074(4) Uani 1 1 d . . .
H44 H -0.5497 0.1223 0.3885 0.089 Uiso 1 1 calc R . .
C45 C 0.189(2) 0.177(2) 0.3954(15) 0.161(10) Uani 1 1 d . . .
H45A H 0.1213 0.1992 0.3967 0.193 Uiso 1 1 calc R . .
H45B H 0.1520 0.1116 0.3571 0.193 Uiso 1 1 calc R . .
N1 N 0.1816(9) 0.4078(6) 0.8860(5) 0.047(2) Uani 1 1 d . . .
N2 N 0.0555(9) 0.5308(7) 0.8747(5) 0.051(2) Uani 1 1 d . . .
O1 O -0.1938(8) 0.3729(6) 0.7614(5) 0.054(2) Uani 1 1 d . . .
O2 O -0.0959(7) 0.2381(6) 0.8063(5) 0.055(2) Uani 1 1 d . . .
O3 O 0.2088(9) 0.4837(6) 0.7358(5) 0.067(2) Uani 1 1 d . . .
O4 O -0.0211(8) 0.4900(6) 0.6765(4) 0.059(2) Uani 1 1 d . . .
O5 O 0.0827(8) 0.2574(6) 0.7097(5) 0.056(2) Uani 1 1 d . . .
O6 O -0.1396(8) 0.2694(6) 0.6290(4) 0.0533(19) Uani 1 1 d . . .
F1 F -0.4236(10) 0.3813(9) 0.7850(5) 0.116(4) Uani 1 1 d . . .
F2 F -0.4192(10) 0.3567(10) 0.6663(6) 0.118(4) Uani 1 1 d . . .
F3 F -0.5289(9) 0.2365(8) 0.7078(7) 0.120(4) Uani 1 1 d . . .
F4 F 0.4276(11) 0.6408(12) 0.6454(8) 0.173(6) Uani 1 1 d . . .
F5 F 0.4649(9) 0.6288(9) 0.7629(7) 0.128(4) Uani 1 1 d . . .
F6 F 0.4201(10) 0.5004(10) 0.6803(10) 0.158(6) Uani 1 1 d . . .
F7 F 0.2141(12) 0.1583(11) 0.6466(11) 0.171(6) Uani 1 1 d . . .
F8 F 0.1421(12) 0.1002(9) 0.7338(6) 0.131(4) Uani 1 1 d . . .
F9 F 0.0531(10) 0.0223(8) 0.6115(7) 0.135(5) Uani 1 1 d . . .
S1 S 0.9075(3) 0.1977(3) 1.2682(2) 0.0667(9) Uani 1 1 d . . .
S2 S 0.8761(4) 0.0323(3) 1.1142(2) 0.0777(11) Uani 1 1 d . . .
S3 S 0.6818(3) 0.0916(3) 1.0179(2) 0.0678(9) Uani 1 1 d . . .
S4 S 0.7042(3) 0.2371(3) 1.16138(18) 0.0595(8) Uani 1 1 d . . .
S5 S 0.4961(3) 0.2955(3) 1.05300(18) 0.0576(8) Uani 1 1 d . . .
S6 S 0.4784(4) 0.1531(3) 0.9084(2) 0.0724(10) Uani 1 1 d . . .
S7 S 0.1468(3) 0.6317(2) 1.02310(18) 0.0573(8) Uani 1 1 d . . .
S8 S -0.1244(5) 0.0357(4) 0.8100(3) 0.1058(15) Uani 1 1 d . . .
S9 S -0.1914(6) 0.5417(4) 0.5721(3) 0.1102(16) Uani 1 1 d . . .
S10 S -0.3692(4) 0.2091(3) 0.4990(2) 0.0747(10) Uani 1 1 d . . .
Cl1 Cl 0.3223(11) 0.2737(9) 0.3663(8) 0.250(5) Uani 1 1 d . . .
Cl2 Cl 0.2527(11) 0.1697(7) 0.4833(6) 0.218(4) Uani 1 1 d . . .
Eu1 Eu 0.00879(6) 0.38034(4) 0.75338(3) 0.0520(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S1 1.761(15) . ?
C2 S2 1.687(16) . ?
C3 C4 1.288(16) . ?
C3 S2 1.736(13) . ?
C3 S3 1.779(13) . ?
C4 S1 1.740(12) . ?
C4 S4 1.789(12) . ?
C5 C6 1.339(15) . ?
C5 S3 1.728(12) . ?
C5 S4 1.764(12) . ?
C6 S5 1.746(13) . ?
C6 S6 1.802(13) . ?
C7 C8 1.354(16) . ?
C7 S6 1.753(12) . ?
C8 C9 1.440(16) . ?
C8 S5 1.763(10) . ?
C9 C11 1.388(16) . ?
C9 C10 1.406(14) . ?
C10 N1 1.342(13) . ?
C11 C12 1.347(17) . ?
C12 C13 1.434(15) . ?
C13 N1 1.333(13) . ?
C13 C14 1.459(16) . ?
C14 N2 1.289(14) . ?
C14 S7 1.732(12) . ?
C15 N2 1.384(14) . ?
C15 C20 1.408(15) . ?
C15 C16 1.422(16) . ?
C16 C17 1.384(17) . ?
C16 S7 1.738(13) . ?
C17 C18 1.364(17) . ?
C18 C19 1.389(18) . ?
C19 C20 1.384(17) . ?
C21 F2 1.276(15) . ?
C21 F1 1.300(15) . ?
C21 F3 1.345(15) . ?
C21 C22 1.521(19) . ?
C22 O1 1.250(14) . ?
C22 C23 1.371(17) . ?
C23 C24 1.404(18) . ?
C24 O2 1.300(15) . ?
C24 C25 1.487(18) . ?
C25 C26 1.502(18) . ?
C25 S8 1.683(14) . ?
C26 C27 1.419(18) . ?
C27 C28 1.360(17) . ?
C28 S8 1.658(13) . ?
C29 F6 1.30(2) . ?
C29 F4 1.313(19) . ?
C29 F5 1.323(18) . ?
C29 C30 1.60(2) . ?
C30 O3 1.275(15) . ?
C30 C31 1.337(18) . ?
C31 C32 1.400(19) . ?
C32 O4 1.277(15) . ?
C32 C33 1.508(17) . ?
C33 C34 1.485(16) . ?
C33 S9 1.610(15) . ?
C34 C35 1.45(2) . ?
C35 C36 1.41(3) . ?
C36 S9 1.672(18) . ?
C37 F9 1.278(16) . ?
C37 F7 1.306(18) . ?
C37 F8 1.316(16) . ?
C37 C38 1.517(19) . ?
C38 O5 1.253(13) . ?
C38 C39 1.398(17) . ?
C39 C40 1.434(16) . ?
C40 O6 1.233(13) . ?
C40 C41 1.454(15) . ?
C41 C42 1.450(16) . ?
C41 S10 1.698(12) . ?
C42 C43 1.356(19) . ?
C43 C44 1.40(2) . ?
C44 S10 1.660(13) . ?
C45 Cl2 1.61(2) . ?
C45 Cl1 1.87(2) . ?
N1 Eu1 2.615(8) . ?
N2 Eu1 2.635(9) . ?
O1 Eu1 2.372(8) . ?
O2 Eu1 2.393(8) . ?
O3 Eu1 2.352(9) . ?
O4 Eu1 2.322(7) . ?
O5 Eu1 2.390(8) . ?
O6 Eu1 2.377(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 S2 122.3(10) . . ?
C4 C3 S3 118.3(10) . . ?
S2 C3 S3 119.3(8) . . ?
C3 C4 S1 125.2(9) . . ?
C3 C4 S4 117.4(9) . . ?
S1 C4 S4 117.4(7) . . ?
C6 C5 S3 124.8(10) . . ?
C6 C5 S4 119.6(10) . . ?
S3 C5 S4 115.7(6) . . ?
C5 C6 S5 126.1(10) . . ?
C5 C6 S6 120.4(10) . . ?
S5 C6 S6 113.4(6) . . ?
C8 C7 S6 119.2(9) . . ?
C7 C8 C9 125.3(10) . . ?
C7 C8 S5 115.3(9) . . ?
C9 C8 S5 119.3(9) . . ?
C11 C9 C10 117.7(10) . . ?
C11 C9 C8 121.9(10) . . ?
C10 C9 C8 120.3(11) . . ?
N1 C10 C9 121.6(11) . . ?
C12 C11 C9 120.7(11) . . ?
C11 C12 C13 119.6(12) . . ?
N1 C13 C12 119.5(10) . . ?
N1 C13 C14 117.6(9) . . ?
C12 C13 C14 122.9(11) . . ?
N2 C14 C13 121.5(10) . . ?
N2 C14 S7 116.3(9) . . ?
C13 C14 S7 122.2(9) . . ?
N2 C15 C20 126.3(11) . . ?
N2 C15 C16 115.5(10) . . ?
C20 C15 C16 118.1(11) . . ?
C17 C16 C15 122.3(11) . . ?
C17 C16 S7 130.1(9) . . ?
C15 C16 S7 107.6(9) . . ?
C18 C17 C16 117.9(11) . . ?
C17 C18 C19 121.7(12) . . ?
C20 C19 C18 121.4(12) . . ?
C19 C20 C15 118.6(11) . . ?
F2 C21 F1 107.4(12) . . ?
F2 C21 F3 103.8(12) . . ?
F1 C21 F3 103.3(12) . . ?
F2 C21 C22 114.5(12) . . ?
F1 C21 C22 113.0(11) . . ?
F3 C21 C22 113.8(11) . . ?
O1 C22 C23 128.1(13) . . ?
O1 C22 C21 112.4(11) . . ?
C23 C22 C21 119.5(12) . . ?
C22 C23 C24 124.8(13) . . ?
O2 C24 C23 121.5(12) . . ?
O2 C24 C25 117.9(12) . . ?
C23 C24 C25 120.5(12) . . ?
C24 C25 C26 128.1(12) . . ?
C24 C25 S8 115.7(10) . . ?
C26 C25 S8 116.1(10) . . ?
C27 C26 C25 101.7(12) . . ?
C28 C27 C26 117.8(13) . . ?
C27 C28 S8 113.8(11) . . ?
F6 C29 F4 114.8(19) . . ?
F6 C29 F5 100.3(16) . . ?
F4 C29 F5 103.2(14) . . ?
F6 C29 C30 114.6(13) . . ?
F4 C29 C30 113.8(16) . . ?
F5 C29 C30 108.2(15) . . ?
O3 C30 C31 129.8(15) . . ?
O3 C30 C29 112.1(13) . . ?
C31 C30 C29 118.1(13) . . ?
C30 C31 C32 121.2(13) . . ?
O4 C32 C31 124.5(12) . . ?
O4 C32 C33 114.5(13) . . ?
C31 C32 C33 120.9(12) . . ?
C34 C33 C32 126.3(12) . . ?
C34 C33 S9 114.7(9) . . ?
C32 C33 S9 118.9(10) . . ?
C35 C34 C33 104.4(13) . . ?
C36 C35 C34 115.6(15) . . ?
C35 C36 S9 109.5(16) . . ?
F9 C37 F7 103.8(14) . . ?
F9 C37 F8 108.7(14) . . ?
F7 C37 F8 101.3(13) . . ?
F9 C37 C38 118.5(12) . . ?
F7 C37 C38 112.0(14) . . ?
F8 C37 C38 110.9(12) . . ?
O5 C38 C39 130.6(12) . . ?
O5 C38 C37 114.4(11) . . ?
C39 C38 C37 114.9(11) . . ?
C38 C39 C40 119.9(11) . . ?
O6 C40 C39 124.8(11) . . ?
O6 C40 C41 116.5(11) . . ?
C39 C40 C41 118.7(11) . . ?
C42 C41 C40 130.3(11) . . ?
C42 C41 S10 109.8(8) . . ?
C40 C41 S10 119.9(9) . . ?
C43 C42 C41 111.1(12) . . ?
C42 C43 C44 114.0(12) . . ?
C43 C44 S10 111.6(11) . . ?
Cl2 C45 Cl1 106.5(13) . . ?
C13 N1 C10 120.9(9) . . ?
C13 N1 Eu1 119.4(7) . . ?
C10 N1 Eu1 119.7(7) . . ?
C14 N2 C15 110.6(10) . . ?
C14 N2 Eu1 118.1(7) . . ?
C15 N2 Eu1 130.7(7) . . ?
C22 O1 Eu1 130.2(8) . . ?
C24 O2 Eu1 132.2(7) . . ?
C30 O3 Eu1 133.7(9) . . ?
C32 O4 Eu1 137.5(9) . . ?
C38 O5 Eu1 132.0(8) . . ?
C40 O6 Eu1 137.8(7) . . ?
C4 S1 C1 101.7(7) . . ?
C2 S2 C3 102.5(7) . . ?
C5 S3 C3 94.6(6) . . ?
C5 S4 C4 93.9(6) . . ?
C6 S5 C8 97.3(6) . . ?
C7 S6 C6 94.6(6) . . ?
C14 S7 C16 90.0(6) . . ?
C28 S8 C25 90.5(7) . . ?
C33 S9 C36 95.6(11) . . ?
C44 S10 C41 93.5(7) . . ?
O4 Eu1 O3 71.4(3) . . ?
O4 Eu1 O1 76.8(3) . . ?
O3 Eu1 O1 144.2(3) . . ?
O4 Eu1 O6 75.8(3) . . ?
O3 Eu1 O6 111.0(3) . . ?
O1 Eu1 O6 75.6(3) . . ?
O4 Eu1 O5 122.2(3) . . ?
O3 Eu1 O5 77.7(3) . . ?
O1 Eu1 O5 134.9(3) . . ?
O6 Eu1 O5 71.5(3) . . ?
O4 Eu1 O2 145.3(3) . . ?
O3 Eu1 O2 142.9(3) . . ?
O1 Eu1 O2 71.3(3) . . ?
O6 Eu1 O2 83.5(3) . . ?
O5 Eu1 O2 75.0(3) . . ?
O4 Eu1 N1 133.1(3) . . ?
O3 Eu1 N1 74.9(3) . . ?
O1 Eu1 N1 118.6(3) . . ?
O6 Eu1 N1 148.3(3) . . ?
O5 Eu1 N1 79.9(3) . . ?
O2 Eu1 N1 76.0(3) . . ?
O4 Eu1 N2 83.5(3) . . ?
O3 Eu1 N2 87.6(3) . . ?
O1 Eu1 N2 72.7(3) . . ?
O6 Eu1 N2 145.3(3) . . ?
O5 Eu1 N2 142.8(3) . . ?
O2 Eu1 N2 99.3(3) . . ?
N1 Eu1 N2 63.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.315

####################################################################### 
# 
# 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_job
_database_code_depnum_ccdc_archive 'CCDC 1510234'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H28 Cl2 Dy F9 N2 O6 S10'
_chemical_formula_weight         1417.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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

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

_cell_length_a                   11.8296(17)
_cell_length_b                   14.604(3)
_cell_length_c                   17.549(3)
_cell_angle_alpha                97.487(8)
_cell_angle_beta                 102.277(7)
_cell_angle_gamma                113.599(7)
_cell_volume                     2634.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7378
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.62

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1402
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3854
_exptl_absorpt_correction_T_max  0.7956
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30023
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.48
_reflns_number_total             12004
_reflns_number_gt                8894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0943P)²+6.7860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12004
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.014
_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 -0.2960(9) 0.8748(8) 0.1830(5) 0.065(2) Uani 1 1 d . . .
H1A H -0.3429 0.8673 0.1276 0.098 Uiso 1 1 calc R . .
H1B H -0.2312 0.8491 0.1828 0.098 Uiso 1 1 calc R . .
H1C H -0.2533 0.9476 0.2116 0.098 Uiso 1 1 calc R . .
C2 C -0.3314(9) 1.0346(8) 0.4866(6) 0.070(3) Uani 1 1 d . . .
H2A H -0.3734 1.0801 0.4907 0.105 Uiso 1 1 calc R . .
H2B H -0.2376 1.0757 0.5061 0.105 Uiso 1 1 calc R . .
H2C H -0.3585 0.9847 0.5192 0.105 Uiso 1 1 calc R . .
C3 C -0.2916(6) 0.8942(6) 0.3918(4) 0.0409(15) Uani 1 1 d . . .
C4 C -0.3020(7) 0.8289(5) 0.3276(4) 0.0397(15) Uani 1 1 d . . .
C5 C -0.1311(6) 0.8211(6) 0.4444(4) 0.0412(15) Uani 1 1 d . . .
C6 C -0.0459(6) 0.7963(6) 0.4903(4) 0.0425(16) Uani 1 1 d . . .
C7 C 0.1054(7) 0.7742(6) 0.6072(4) 0.0476(18) Uani 1 1 d . . .
H7 H 0.1548 0.7792 0.6592 0.057 Uiso 1 1 calc R . .
C8 C 0.0986(7) 0.7093(6) 0.5423(4) 0.0404(15) Uani 1 1 d . . .
C9 C 0.1638(6) 0.6435(5) 0.5422(4) 0.0381(15) Uani 1 1 d . . .
C10 C 0.2598(6) 0.6556(5) 0.6123(4) 0.0391(15) Uani 1 1 d . . .
H10 H 0.2804 0.7076 0.6585 0.047 Uiso 1 1 calc R . .
C11 C 0.1375(6) 0.5673(6) 0.4755(4) 0.0407(15) Uani 1 1 d . . .
H11 H 0.0745 0.5568 0.4272 0.049 Uiso 1 1 calc R . .
C12 C 0.2023(6) 0.5070(5) 0.4789(4) 0.0404(15) Uani 1 1 d . . .
H12 H 0.1852 0.4555 0.4332 0.049 Uiso 1 1 calc R . .
C13 C 0.2931(6) 0.5230(5) 0.5506(4) 0.0359(14) Uani 1 1 d . . .
C14 C 0.3646(6) 0.4613(5) 0.5594(4) 0.0364(14) Uani 1 1 d . . .
C15 C 0.5022(7) 0.4072(5) 0.6197(4) 0.0385(15) Uani 1 1 d . . .
C16 C 0.4640(7) 0.3462(5) 0.5414(4) 0.0387(15) Uani 1 1 d . . .
C17 C 0.5156(8) 0.2779(5) 0.5218(5) 0.0479(18) Uani 1 1 d . . .
H17 H 0.4900 0.2379 0.4686 0.057 Uiso 1 1 calc R . .
C18 C 0.6045(8) 0.2711(5) 0.5828(5) 0.0482(18) Uani 1 1 d . . .
H18 H 0.6404 0.2249 0.5715 0.058 Uiso 1 1 calc R . .
C19 C 0.6428(8) 0.3298(6) 0.6601(5) 0.0493(18) Uani 1 1 d . . .
H19 H 0.7049 0.3233 0.7004 0.059 Uiso 1 1 calc R . .
C20 C 0.5932(7) 0.3986(6) 0.6810(4) 0.0423(16) Uani 1 1 d . . .
H20 H 0.6199 0.4382 0.7345 0.051 Uiso 1 1 calc R . .
C21 C 0.9104(8) 0.6811(7) 0.7707(5) 0.0531(19) Uani 1 1 d . . .
C22 C 0.7935(7) 0.7034(6) 0.7461(4) 0.0412(16) Uani 1 1 d . . .
C23 C 0.8152(7) 0.7992(6) 0.7347(4) 0.0425(16) Uani 1 1 d . . .
H23 H 0.9013 0.8495 0.7442 0.051 Uiso 1 1 calc R . .
C24 C 0.7121(6) 0.8251(5) 0.7090(4) 0.0379(15) Uani 1 1 d . . .
C25 C 0.7424(8) 0.9317(6) 0.6994(4) 0.0480(18) Uani 1 1 d . . .
C26 C 0.8722(6) 1.0138(5) 0.6993(3) 0.0321(13) Uani 1 1 d . . .
H26 H 0.9507 1.0093 0.7015 0.038 Uiso 1 1 calc R . .
C27 C 0.8430(10) 1.1005(8) 0.6948(6) 0.072(3) Uani 1 1 d . . .
H27 H 0.9077 1.1656 0.6952 0.086 Uiso 1 1 calc R . .
C28 C 0.7222(11) 1.0867(8) 0.6901(7) 0.080(3) Uani 1 1 d . . .
H28 H 0.6954 1.1398 0.6877 0.096 Uiso 1 1 calc R . .
C29 C 0.1184(9) 0.4250(9) 0.8043(6) 0.073(3) Uani 1 1 d . . .
C30 C 0.2590(8) 0.4587(6) 0.8060(4) 0.0493(18) Uani 1 1 d . . .
C31 C 0.3305(8) 0.4240(6) 0.8547(5) 0.055(2) Uani 1 1 d . . .
H31 H 0.2900 0.3767 0.8840 0.066 Uiso 1 1 calc R . .
C32 C 0.4629(8) 0.4561(5) 0.8632(4) 0.0476(18) Uani 1 1 d . . .
C33 C 0.5386(9) 0.4221(6) 0.9208(4) 0.056(2) Uani 1 1 d . . .
C34 C 0.4932(7) 0.3535(5) 0.9751(4) 0.0396(16) Uani 1 1 d . . .
H34 H 0.4086 0.3229 0.9805 0.047 Uiso 1 1 calc R . .
C35 C 0.5950(19) 0.3445(9) 1.0139(8) 0.121(6) Uani 1 1 d . . .
H35 H 0.5894 0.3040 1.0523 0.145 Uiso 1 1 calc R . .
C36 C 0.7089(14) 0.3950(10) 0.9975(6) 0.092(4) Uani 1 1 d . . .
H36 H 0.7876 0.3936 1.0223 0.110 Uiso 1 1 calc R . .
C37 C 0.3965(8) 0.8876(7) 0.8366(5) 0.057(2) Uani 1 1 d . . .
C38 C 0.4753(7) 0.8267(6) 0.8405(4) 0.0402(15) Uani 1 1 d . . .
C39 C 0.5942(7) 0.8693(6) 0.8995(4) 0.0442(16) Uani 1 1 d . . .
H39 H 0.6252 0.9364 0.9323 0.053 Uiso 1 1 calc R . .
C40 C 0.6697(7) 0.8152(5) 0.9116(4) 0.0399(15) Uani 1 1 d . . .
C41 C 0.7865(7) 0.8595(6) 0.9801(4) 0.0406(15) Uani 1 1 d . . .
C42 C 0.8504(7) 0.9599(6) 1.0352(4) 0.0437(16) Uani 1 1 d . . .
H42 H 0.8228 1.0127 1.0341 0.052 Uiso 1 1 calc R . .
C43 C 0.9604(8) 0.9666(7) 1.0908(5) 0.056(2) Uani 1 1 d . . .
H43 H 1.0152 1.0260 1.1331 0.067 Uiso 1 1 calc R . .
C44 C 0.9825(8) 0.8825(8) 1.0798(5) 0.065(2) Uani 1 1 d . . .
H44 H 1.0538 0.8774 1.1125 0.078 Uiso 1 1 calc R . .
C45 C 0.3058(12) 0.8236(11) 0.1063(8) 0.105(4) Uani 1 1 d . . .
H45A H 0.3395 0.8914 0.1441 0.126 Uiso 1 1 calc R . .
H45B H 0.3779 0.8049 0.1083 0.126 Uiso 1 1 calc R . .
S1 S -0.40529(18) 0.80332(16) 0.23192(11) 0.0485(4) Uani 1 1 d . . .
S2 S -0.3759(2) 0.96852(16) 0.38513(13) 0.0535(5) Uani 1 1 d . . .
S3 S -0.18150(18) 0.90996(15) 0.48357(11) 0.0476(4) Uani 1 1 d . . .
S4 S -0.20291(17) 0.76454(15) 0.34057(11) 0.0439(4) Uani 1 1 d . . .
S5 S 0.00381(17) 0.70734(15) 0.44931(11) 0.0433(4) Uani 1 1 d . . .
S6 S 0.0226(2) 0.84848(18) 0.59405(11) 0.0529(5) Uani 1 1 d . . .
S7 S 0.35109(17) 0.37162(13) 0.47833(10) 0.0415(4) Uani 1 1 d . . .
S8 S 0.6230(3) 0.9650(2) 0.68916(19) 0.0812(8) Uani 1 1 d . . .
S9 S 0.6899(3) 0.4601(2) 0.92709(16) 0.0835(8) Uani 1 1 d . . .
S10 S 0.8678(2) 0.78696(18) 1.00038(13) 0.0580(5) Uani 1 1 d . . .
N1 N 0.3226(5) 0.5969(4) 0.6160(3) 0.0371(12) Uani 1 1 d . . .
N2 N 0.4461(5) 0.4731(4) 0.6280(3) 0.0358(12) Uani 1 1 d . . .
F1 F 0.9137(6) 0.6400(6) 0.8314(4) 0.103(2) Uani 1 1 d . . .
F2 F 1.0283(4) 0.7677(4) 0.7953(4) 0.0866(19) Uani 1 1 d . . .
F3 F 0.9167(6) 0.6189(6) 0.7128(4) 0.103(2) Uani 1 1 d . . .
F4 F 0.0385(5) 0.3767(6) 0.7312(4) 0.102(2) Uani 1 1 d . . .
F5 F 0.0880(6) 0.5043(6) 0.8190(6) 0.129(3) Uani 1 1 d . . .
F6 F 0.0771(7) 0.3684(9) 0.8508(5) 0.166(5) Uani 1 1 d . . .
F7 F 0.3676(8) 0.9048(6) 0.7661(4) 0.107(2) Uani 1 1 d . . .
F8 F 0.4473(6) 0.9741(5) 0.8907(4) 0.103(2) Uani 1 1 d . . .
F9 F 0.2823(7) 0.8330(7) 0.8446(7) 0.140(3) Uani 1 1 d . . .
Dy1 Dy 0.49177(3) 0.62146(2) 0.746263(18) 0.03581(12) Uani 1 1 d . . .
O2 O 0.5943(4) 0.7636(4) 0.6951(3) 0.0419(11) Uani 1 1 d . . .
O1 O 0.6900(5) 0.6292(4) 0.7381(3) 0.0422(11) Uani 1 1 d . . .
O4 O 0.5207(5) 0.5129(4) 0.8227(3) 0.0443(11) Uani 1 1 d . . .
O3 O 0.2945(5) 0.5204(4) 0.7616(3) 0.0481(12) Uani 1 1 d . . .
O6 O 0.6395(5) 0.7290(4) 0.8686(3) 0.0412(11) Uani 1 1 d . . .
O5 O 0.4197(4) 0.7416(4) 0.7899(3) 0.0393(10) Uani 1 1 d . . .
Cl1 Cl 0.2478(5) 0.8312(3) 0.0148(3) 0.1411(16) Uani 1 1 d . . .
Cl2 Cl 0.1801(5) 0.7272(4) 0.1362(3) 0.1495(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S1 1.766(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 S2 1.768(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.326(10) . ?
C3 S2 1.742(7) . ?
C3 S3 1.765(7) . ?
C4 S1 1.747(7) . ?
C4 S4 1.770(7) . ?
C5 C6 1.349(9) . ?
C5 S3 1.752(8) . ?
C5 S4 1.765(7) . ?
C6 S6 1.751(7) . ?
C6 S5 1.760(8) . ?
C7 C8 1.349(10) . ?
C7 S6 1.735(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.453(10) . ?
C8 S5 1.763(7) . ?
C9 C11 1.390(10) . ?
C9 C10 1.423(9) . ?
C10 N1 1.339(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(9) . ?
C12 H12 0.9500 . ?
C13 N1 1.345(9) . ?
C13 C14 1.463(9) . ?
C14 N2 1.314(8) . ?
C14 S7 1.737(7) . ?
C15 N2 1.380(9) . ?
C15 C16 1.406(9) . ?
C15 C20 1.408(9) . ?
C16 C17 1.405(10) . ?
C16 S7 1.738(7) . ?
C17 C18 1.377(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 F1 1.289(10) . ?
C21 F3 1.308(9) . ?
C21 F2 1.386(10) . ?
C21 C22 1.533(11) . ?
C22 O1 1.232(9) . ?
C22 C23 1.367(10) . ?
C23 C24 1.419(10) . ?
C23 H23 0.9500 . ?
C24 O2 1.267(8) . ?
C24 C25 1.492(10) . ?
C25 C26 1.524(10) . ?
C25 S8 1.653(9) . ?
C26 C27 1.447(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.344(15) . ?
C27 H27 0.9500 . ?
C28 S8 1.688(10) . ?
C28 H28 0.9500 . ?
C29 F6 1.269(12) . ?
C29 F4 1.323(10) . ?
C29 F5 1.353(13) . ?
C29 C30 1.526(13) . ?
C30 O3 1.269(9) . ?
C30 C31 1.362(12) . ?
C31 C32 1.410(12) . ?
C31 H31 0.9500 . ?
C32 O4 1.251(9) . ?
C32 C33 1.474(11) . ?
C33 C34 1.495(11) . ?
C33 S9 1.621(10) . ?
C34 C35 1.32(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(19) . ?
C35 H35 0.9500 . ?
C36 S9 1.685(11) . ?
C36 H36 0.9500 . ?
C37 F7 1.296(10) . ?
C37 F8 1.302(10) . ?
C37 F9 1.315(11) . ?
C37 C38 1.522(10) . ?
C38 O5 1.256(8) . ?
C38 C39 1.396(10) . ?
C39 C40 1.413(10) . ?
C39 H39 0.9500 . ?
C40 O6 1.248(8) . ?
C40 C41 1.465(9) . ?
C41 C42 1.446(10) . ?
C41 S10 1.715(7) . ?
C42 C43 1.411(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.352(13) . ?
C43 H43 0.9500 . ?
C44 S10 1.704(9) . ?
C44 H44 0.9500 . ?
C45 Cl1 1.643(14) . ?
C45 Cl2 1.822(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N1 Dy1 2.574(5) . ?
N2 Dy1 2.591(5) . ?
Dy1 O4 2.286(5) . ?
Dy1 O3 2.304(5) . ?
Dy1 O6 2.336(4) . ?
Dy1 O1 2.339(5) . ?
Dy1 O5 2.348(5) . ?
Dy1 O2 2.350(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 S2 121.4(5) . . ?
C4 C3 S3 117.9(5) . . ?
S2 C3 S3 120.5(4) . . ?
C3 C4 S1 124.5(5) . . ?
C3 C4 S4 117.2(5) . . ?
S1 C4 S4 118.3(4) . . ?
C6 C5 S3 122.7(6) . . ?
C6 C5 S4 122.4(6) . . ?
S3 C5 S4 114.8(4) . . ?
C5 C6 S6 123.2(6) . . ?
C5 C6 S5 121.7(6) . . ?
S6 C6 S5 115.1(4) . . ?
C8 C7 S6 118.9(5) . . ?
C8 C7 H7 120.5 . . ?
S6 C7 H7 120.5 . . ?
C7 C8 C9 126.2(6) . . ?
C7 C8 S5 116.0(5) . . ?
C9 C8 S5 117.7(5) . . ?
C11 C9 C10 116.8(6) . . ?
C11 C9 C8 123.0(6) . . ?
C10 C9 C8 120.2(6) . . ?
N1 C10 C9 122.9(7) . . ?
N1 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C9 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C9 C11 H11 119.8 . . ?
C11 C12 C13 118.8(7) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C12 122.5(6) . . ?
N1 C13 C14 115.4(6) . . ?
C12 C13 C14 122.1(6) . . ?
N2 C14 C13 122.3(6) . . ?
N2 C14 S7 116.1(5) . . ?
C13 C14 S7 121.6(5) . . ?
N2 C15 C16 114.6(6) . . ?
N2 C15 C20 125.9(6) . . ?
C16 C15 C20 119.4(6) . . ?
C15 C16 C17 122.0(6) . . ?
C15 C16 S7 109.8(5) . . ?
C17 C16 S7 128.2(6) . . ?
C18 C17 C16 117.5(7) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 122.2(7) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C15 117.5(7) . . ?
C19 C20 H20 121.3 . . ?
C15 C20 H20 121.3 . . ?
F1 C21 F3 106.0(8) . . ?
F1 C21 F2 102.6(7) . . ?
F3 C21 F2 106.1(7) . . ?
F1 C21 C22 114.2(7) . . ?
F3 C21 C22 112.7(7) . . ?
F2 C21 C22 114.4(7) . . ?
O1 C22 C23 128.7(7) . . ?
O1 C22 C21 113.4(7) . . ?
C23 C22 C21 117.9(7) . . ?
C22 C23 C24 121.6(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
O2 C24 C23 124.0(7) . . ?
O2 C24 C25 117.1(6) . . ?
C23 C24 C25 118.9(6) . . ?
C24 C25 C26 127.1(7) . . ?
C24 C25 S8 116.6(6) . . ?
C26 C25 S8 116.4(5) . . ?
C27 C26 C25 100.9(7) . . ?
C27 C26 H26 129.6 . . ?
C25 C26 H26 129.6 . . ?
C28 C27 C26 118.3(9) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 S8 112.8(8) . . ?
C27 C28 H28 123.6 . . ?
S8 C28 H28 123.6 . . ?
F6 C29 F4 106.8(9) . . ?
F6 C29 F5 105.9(10) . . ?
F4 C29 F5 99.6(9) . . ?
F6 C29 C30 117.2(10) . . ?
F4 C29 C30 112.0(8) . . ?
F5 C29 C30 113.7(8) . . ?
O3 C30 C31 128.4(8) . . ?
O3 C30 C29 113.0(8) . . ?
C31 C30 C29 118.5(8) . . ?
C30 C31 C32 122.1(7) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
O4 C32 C31 122.5(7) . . ?
O4 C32 C33 117.3(8) . . ?
C31 C32 C33 120.2(7) . . ?
C32 C33 C34 128.0(8) . . ?
C32 C33 S9 118.1(7) . . ?
C34 C33 S9 113.9(6) . . ?
C35 C34 C33 105.5(9) . . ?
C35 C34 H34 127.2 . . ?
C33 C34 H34 127.2 . . ?
C34 C35 C36 118.4(11) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C35 C36 S9 110.4(10) . . ?
C35 C36 H36 124.8 . . ?
S9 C36 H36 124.8 . . ?
F7 C37 F8 109.0(8) . . ?
F7 C37 F9 102.3(8) . . ?
F8 C37 F9 106.2(8) . . ?
F7 C37 C38 112.1(7) . . ?
F8 C37 C38 115.5(6) . . ?
F9 C37 C38 110.7(8) . . ?
O5 C38 C39 129.0(6) . . ?
O5 C38 C37 113.2(6) . . ?
C39 C38 C37 117.7(7) . . ?
C38 C39 C40 121.7(7) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
O6 C40 C39 123.3(6) . . ?
O6 C40 C41 117.8(6) . . ?
C39 C40 C41 118.8(6) . . ?
C42 C41 C40 129.9(6) . . ?
C42 C41 S10 111.7(5) . . ?
C40 C41 S10 118.4(5) . . ?
C43 C42 C41 108.7(7) . . ?
C43 C42 H42 125.7 . . ?
C41 C42 H42 125.7 . . ?
C44 C43 C42 115.4(7) . . ?
C44 C43 H43 122.3 . . ?
C42 C43 H43 122.3 . . ?
C43 C44 S10 112.2(7) . . ?
C43 C44 H44 123.9 . . ?
S10 C44 H44 123.9 . . ?
Cl1 C45 Cl2 110.2(7) . . ?
Cl1 C45 H45A 109.6 . . ?
Cl2 C45 H45A 109.6 . . ?
Cl1 C45 H45B 109.6 . . ?
Cl2 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C4 S1 C1 101.2(4) . . ?
C3 S2 C2 101.7(4) . . ?
C5 S3 C3 95.1(3) . . ?
C5 S4 C4 94.9(3) . . ?
C6 S5 C8 95.0(3) . . ?
C7 S6 C6 94.8(3) . . ?
C16 S7 C14 88.8(3) . . ?
C25 S8 C28 91.5(5) . . ?
C33 S9 C36 91.9(6) . . ?
C44 S10 C41 92.0(4) . . ?
C10 N1 C13 118.5(6) . . ?
C10 N1 Dy1 120.9(4) . . ?
C13 N1 Dy1 120.6(4) . . ?
C14 N2 C15 110.7(6) . . ?
C14 N2 Dy1 117.4(4) . . ?
C15 N2 Dy1 131.6(4) . . ?
O4 Dy1 O3 72.48(19) . . ?
O4 Dy1 O6 74.84(17) . . ?
O3 Dy1 O6 111.77(18) . . ?
O4 Dy1 O1 77.10(18) . . ?
O3 Dy1 O1 145.18(18) . . ?
O6 Dy1 O1 75.20(17) . . ?
O4 Dy1 O5 121.29(17) . . ?
O3 Dy1 O5 76.59(18) . . ?
O6 Dy1 O5 72.24(16) . . ?
O1 Dy1 O5 135.33(17) . . ?
O4 Dy1 O2 145.51(18) . . ?
O3 Dy1 O2 141.56(18) . . ?
O6 Dy1 O2 83.53(17) . . ?
O1 Dy1 O2 71.52(17) . . ?
O5 Dy1 O2 75.14(17) . . ?
O4 Dy1 N1 133.84(18) . . ?
O3 Dy1 N1 74.15(18) . . ?
O6 Dy1 N1 148.53(17) . . ?
O1 Dy1 N1 118.50(18) . . ?
O5 Dy1 N1 79.72(17) . . ?
O2 Dy1 N1 75.61(16) . . ?
O4 Dy1 N2 83.46(17) . . ?
O3 Dy1 N2 87.74(18) . . ?
O6 Dy1 N2 144.04(17) . . ?
O1 Dy1 N2 72.19(17) . . ?
O5 Dy1 N2 143.46(16) . . ?
O2 Dy1 N2 99.91(17) . . ?
N1 Dy1 N2 64.20(17) . . ?
C24 O2 Dy1 131.7(4) . . ?
C22 O1 Dy1 130.9(5) . . ?
C32 O4 Dy1 138.7(5) . . ?
C30 O3 Dy1 133.7(5) . . ?
C40 O6 Dy1 138.0(4) . . ?
C38 O5 Dy1 132.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C3 C4 S1 -3.9(10) . . . . ?
S3 C3 C4 S1 -179.9(4) . . . . ?
S2 C3 C4 S4 175.6(4) . . . . ?
S3 C3 C4 S4 -0.4(8) . . . . ?
S3 C5 C6 S6 0.7(10) . . . . ?
S4 C5 C6 S6 -177.9(4) . . . . ?
S3 C5 C6 S5 -179.6(4) . . . . ?
S4 C5 C6 S5 1.8(9) . . . . ?
S6 C7 C8 C9 178.6(6) . . . . ?
S6 C7 C8 S5 -0.1(9) . . . . ?
C7 C8 C9 C11 170.0(8) . . . . ?
S5 C8 C9 C11 -11.4(10) . . . . ?
C7 C8 C9 C10 -10.4(11) . . . . ?
S5 C8 C9 C10 168.3(5) . . . . ?
C11 C9 C10 N1 -0.7(10) . . . . ?
C8 C9 C10 N1 179.6(6) . . . . ?
C10 C9 C11 C12 0.4(10) . . . . ?
C8 C9 C11 C12 -179.9(7) . . . . ?
C9 C11 C12 C13 0.7(10) . . . . ?
C11 C12 C13 N1 -1.8(10) . . . . ?
C11 C12 C13 C14 179.1(6) . . . . ?
N1 C13 C14 N2 4.0(9) . . . . ?
C12 C13 C14 N2 -176.8(6) . . . . ?
N1 C13 C14 S7 -173.3(5) . . . . ?
C12 C13 C14 S7 5.8(9) . . . . ?
N2 C15 C16 C17 177.5(6) . . . . ?
C20 C15 C16 C17 -1.1(11) . . . . ?
N2 C15 C16 S7 -1.7(8) . . . . ?
C20 C15 C16 S7 179.7(5) . . . . ?
C15 C16 C17 C18 1.0(11) . . . . ?
S7 C16 C17 C18 -180.0(6) . . . . ?
C16 C17 C18 C19 -0.7(12) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C18 C19 C20 C15 -0.6(12) . . . . ?
N2 C15 C20 C19 -177.6(7) . . . . ?
C16 C15 C20 C19 0.8(11) . . . . ?
F1 C21 C22 O1 -50.1(9) . . . . ?
F3 C21 C22 O1 70.9(9) . . . . ?
F2 C21 C22 O1 -167.9(7) . . . . ?
F1 C21 C22 C23 130.9(8) . . . . ?
F3 C21 C22 C23 -108.1(9) . . . . ?
F2 C21 C22 C23 13.1(10) . . . . ?
O1 C22 C23 C24 -1.2(11) . . . . ?
C21 C22 C23 C24 177.7(6) . . . . ?
C22 C23 C24 O2 0.3(10) . . . . ?
C22 C23 C24 C25 178.7(6) . . . . ?
O2 C24 C25 C26 -169.4(6) . . . . ?
C23 C24 C25 C26 12.1(10) . . . . ?
O2 C24 C25 S8 11.6(8) . . . . ?
C23 C24 C25 S8 -166.9(5) . . . . ?
C24 C25 C26 C27 -175.3(7) . . . . ?
S8 C25 C26 C27 3.7(7) . . . . ?
C25 C26 C27 C28 -1.7(10) . . . . ?
C26 C27 C28 S8 -0.8(12) . . . . ?
F6 C29 C30 O3 -175.8(10) . . . . ?
F4 C29 C30 O3 60.4(11) . . . . ?
F5 C29 C30 O3 -51.6(11) . . . . ?
F6 C29 C30 C31 2.0(14) . . . . ?
F4 C29 C30 C31 -121.8(10) . . . . ?
F5 C29 C30 C31 126.2(9) . . . . ?
O3 C30 C31 C32 1.1(13) . . . . ?
C29 C30 C31 C32 -176.3(7) . . . . ?
C30 C31 C32 O4 -4.8(12) . . . . ?
C30 C31 C32 C33 175.9(7) . . . . ?
O4 C32 C33 C34 -179.1(7) . . . . ?
C31 C32 C33 C34 0.3(11) . . . . ?
O4 C32 C33 S9 -0.2(9) . . . . ?
C31 C32 C33 S9 179.2(6) . . . . ?
C32 C33 C34 C35 179.2(8) . . . . ?
S9 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C36 0.0(13) . . . . ?
C34 C35 C36 S9 -0.2(14) . . . . ?
F7 C37 C38 O5 -57.7(10) . . . . ?
F8 C37 C38 O5 176.6(8) . . . . ?
F9 C37 C38 O5 55.8(10) . . . . ?
F7 C37 C38 C39 124.2(8) . . . . ?
F8 C37 C38 C39 -1.5(12) . . . . ?
F9 C37 C38 C39 -122.3(9) . . . . ?
O5 C38 C39 C40 -2.4(13) . . . . ?
C37 C38 C39 C40 175.3(7) . . . . ?
C38 C39 C40 O6 3.7(12) . . . . ?
C38 C39 C40 C41 -173.4(7) . . . . ?
O6 C40 C41 C42 174.0(7) . . . . ?
C39 C40 C41 C42 -8.7(12) . . . . ?
O6 C40 C41 S10 -4.1(9) . . . . ?
C39 C40 C41 S10 173.1(6) . . . . ?
C40 C41 C42 C43 -179.5(7) . . . . ?
S10 C41 C42 C43 -1.3(8) . . . . ?
C41 C42 C43 C44 1.4(11) . . . . ?
C42 C43 C44 S10 -0.9(11) . . . . ?
C3 C4 S1 C1 103.2(7) . . . . ?
S4 C4 S1 C1 -76.3(5) . . . . ?
C4 C3 S2 C2 177.7(7) . . . . ?
S3 C3 S2 C2 -6.4(6) . . . . ?
C6 C5 S3 C3 -177.2(6) . . . . ?
S4 C5 S3 C3 1.6(5) . . . . ?
C4 C3 S3 C5 -0.7(7) . . . . ?
S2 C3 S3 C5 -176.8(5) . . . . ?
C6 C5 S4 C4 177.0(6) . . . . ?
S3 C5 S4 C4 -1.8(5) . . . . ?
C3 C4 S4 C5 1.3(7) . . . . ?
S1 C4 S4 C5 -179.2(4) . . . . ?
C5 C6 S5 C8 -176.0(6) . . . . ?
S6 C6 S5 C8 3.7(5) . . . . ?
C7 C8 S5 C6 -2.2(7) . . . . ?
C9 C8 S5 C6 179.0(6) . . . . ?
C8 C7 S6 C6 2.3(7) . . . . ?
C5 C6 S6 C7 176.0(7) . . . . ?
S5 C6 S6 C7 -3.7(5) . . . . ?
C15 C16 S7 C14 0.7(5) . . . . ?
C17 C16 S7 C14 -178.4(7) . . . . ?
N2 C14 S7 C16 0.4(5) . . . . ?
C13 C14 S7 C16 177.9(6) . . . . ?
C24 C25 S8 C28 175.4(6) . . . . ?
C26 C25 S8 C28 -3.8(6) . . . . ?
C27 C28 S8 C25 2.6(9) . . . . ?
C32 C33 S9 C36 -179.3(6) . . . . ?
C34 C33 S9 C36 -0.3(6) . . . . ?
C35 C36 S9 C33 0.3(9) . . . . ?
C43 C44 S10 C41 0.0(8) . . . . ?
C42 C41 S10 C44 0.7(6) . . . . ?
C40 C41 S10 C44 179.2(6) . . . . ?
C9 C10 N1 C13 -0.2(10) . . . . ?
C9 C10 N1 Dy1 -178.7(5) . . . . ?
C12 C13 N1 C10 1.5(10) . . . . ?
C14 C13 N1 C10 -179.4(6) . . . . ?
C12 C13 N1 Dy1 180.0(5) . . . . ?
C14 C13 N1 Dy1 -0.9(8) . . . . ?
C13 C14 N2 C15 -178.8(6) . . . . ?
S7 C14 N2 C15 -1.4(7) . . . . ?
C13 C14 N2 Dy1 -5.0(8) . . . . ?
S7 C14 N2 Dy1 172.5(3) . . . . ?
C16 C15 N2 C14 1.9(8) . . . . ?
C20 C15 N2 C14 -179.5(7) . . . . ?
C16 C15 N2 Dy1 -170.7(4) . . . . ?
C20 C15 N2 Dy1 7.8(10) . . . . ?
C10 N1 Dy1 O4 127.2(5) . . . . ?
C13 N1 Dy1 O4 -51.2(6) . . . . ?
C10 N1 Dy1 O3 82.2(5) . . . . ?
C13 N1 Dy1 O3 -96.3(5) . . . . ?
C10 N1 Dy1 O6 -23.7(7) . . . . ?
C13 N1 Dy1 O6 157.8(4) . . . . ?
C10 N1 Dy1 O1 -133.0(5) . . . . ?
C13 N1 Dy1 O1 48.5(5) . . . . ?
C10 N1 Dy1 O5 3.4(5) . . . . ?
C13 N1 Dy1 O5 -175.1(5) . . . . ?
C10 N1 Dy1 O2 -73.8(5) . . . . ?
C13 N1 Dy1 O2 107.7(5) . . . . ?
C10 N1 Dy1 N2 177.5(6) . . . . ?
C13 N1 Dy1 N2 -1.0(4) . . . . ?
C14 N2 Dy1 O4 149.1(5) . . . . ?
C15 N2 Dy1 O4 -38.6(6) . . . . ?
C14 N2 Dy1 O3 76.5(5) . . . . ?
C15 N2 Dy1 O3 -111.2(6) . . . . ?
C14 N2 Dy1 O6 -158.2(4) . . . . ?
C15 N2 Dy1 O6 14.0(7) . . . . ?
C14 N2 Dy1 O1 -132.4(5) . . . . ?
C15 N2 Dy1 O1 39.9(6) . . . . ?
C14 N2 Dy1 O5 12.8(6) . . . . ?
C15 N2 Dy1 O5 -174.9(5) . . . . ?
C14 N2 Dy1 O2 -65.6(5) . . . . ?
C15 N2 Dy1 O2 106.7(6) . . . . ?
C14 N2 Dy1 N1 3.0(4) . . . . ?
C15 N2 Dy1 N1 175.3(6) . . . . ?
C23 C24 O2 Dy1 27.3(10) . . . . ?
C25 C24 O2 Dy1 -151.2(5) . . . . ?
O4 Dy1 O2 C24 -8.4(7) . . . . ?
O3 Dy1 O2 C24 159.7(5) . . . . ?
O6 Dy1 O2 C24 42.5(6) . . . . ?
O1 Dy1 O2 C24 -34.0(6) . . . . ?
O5 Dy1 O2 C24 115.8(6) . . . . ?
N1 Dy1 O2 C24 -161.2(6) . . . . ?
N2 Dy1 O2 C24 -101.3(6) . . . . ?
C23 C22 O1 Dy1 -25.3(11) . . . . ?
C21 C22 O1 Dy1 155.9(5) . . . . ?
O4 Dy1 O1 C22 -133.0(6) . . . . ?
O3 Dy1 O1 C22 -162.5(5) . . . . ?
O6 Dy1 O1 C22 -55.5(6) . . . . ?
O5 Dy1 O1 C22 -11.2(7) . . . . ?
O2 Dy1 O1 C22 32.5(6) . . . . ?
N1 Dy1 O1 C22 93.8(6) . . . . ?
N2 Dy1 O1 C22 139.8(6) . . . . ?
C31 C32 O4 Dy1 17.4(11) . . . . ?
C33 C32 O4 Dy1 -163.3(5) . . . . ?
O3 Dy1 O4 C32 -16.8(7) . . . . ?
O6 Dy1 O4 C32 102.4(7) . . . . ?
O1 Dy1 O4 C32 -179.7(7) . . . . ?
O5 Dy1 O4 C32 44.7(7) . . . . ?
O2 Dy1 O4 C32 155.5(6) . . . . ?
N1 Dy1 O4 C32 -62.4(7) . . . . ?
N2 Dy1 O4 C32 -106.5(7) . . . . ?
C31 C30 O3 Dy1 -8.1(12) . . . . ?
C29 C30 O3 Dy1 169.4(5) . . . . ?
O4 Dy1 O3 C30 11.2(6) . . . . ?
O6 Dy1 O3 C30 -53.9(7) . . . . ?
O1 Dy1 O3 C30 41.4(8) . . . . ?
O5 Dy1 O3 C30 -118.3(7) . . . . ?
O2 Dy1 O3 C30 -161.8(6) . . . . ?
N1 Dy1 O3 C30 158.8(7) . . . . ?
N2 Dy1 O3 C30 95.0(7) . . . . ?
C39 C40 O6 Dy1 12.4(12) . . . . ?
C41 C40 O6 Dy1 -170.5(5) . . . . ?
O4 Dy1 O6 C40 -149.0(7) . . . . ?
O3 Dy1 O6 C40 -85.4(7) . . . . ?
O1 Dy1 O6 C40 130.7(7) . . . . ?
O5 Dy1 O6 C40 -18.3(7) . . . . ?
O2 Dy1 O6 C40 58.1(7) . . . . ?
N1 Dy1 O6 C40 9.8(9) . . . . ?
N2 Dy1 O6 C40 156.1(6) . . . . ?
C39 C38 O5 Dy1 -13.9(11) . . . . ?
C37 C38 O5 Dy1 168.3(5) . . . . ?
O4 Dy1 O5 C38 76.8(6) . . . . ?
O3 Dy1 O5 C38 136.3(6) . . . . ?
O6 Dy1 O5 C38 17.9(6) . . . . ?
O1 Dy1 O5 C38 -27.3(7) . . . . ?
O2 Dy1 O5 C38 -70.0(6) . . . . ?
N1 Dy1 O5 C38 -147.7(6) . . . . ?
N2 Dy1 O5 C38 -156.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_platon-sr
_database_code_depnum_ccdc_archive 'CCDC 1510236'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H26 Dy F9 N2 O6 S10'
_chemical_formula_weight         1332.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   11.9987(32)
_cell_length_b                   26.1502(60)
_cell_length_c                   18.4103(44)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8746(98)
_cell_angle_gamma                90.00
_cell_volume                     5769.3(35)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1021
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      15.25

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2652
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.015 0.250 0.142 517 339 ' '
2 -0.020 0.750 0.858 516 338 ' '
_platon_squeeze_details          
;
Last refinements revealed several electronicp eaks per unit cell corresponding
to disordered CH2Cl2 molecules. These disordered solvents were removed using
SQUEEZE process. Formula is given considering none of these these molecules. 
;


_diffrn_ambient_temperature      150(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  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33108
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_sigmaI/netI    0.3108
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13110
_reflns_number_gt                3808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13110
_refine_ls_number_parameters     616
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.3048
_refine_ls_wR_factor_gt          0.2523
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_restrained_S_all      0.820
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2596(17) 0.2847(7) 0.3621(12) 0.130(9) Uani 1 1 d . . .
H1A H 1.3106 0.2936 0.3256 0.196 Uiso 1 1 calc R . .
H1B H 1.2982 0.2852 0.4091 0.196 Uiso 1 1 calc R . .
H1C H 1.1994 0.3089 0.3613 0.196 Uiso 1 1 calc R . .
C3 C 1.0852(15) 0.1644(6) 0.4438(10) 0.080(5) Uani 1 1 d . C .
C4 C 1.1129(13) 0.2105(7) 0.4140(10) 0.080(5) Uani 1 1 d . C .
C5 C 0.9604(12) 0.2254(6) 0.5030(10) 0.069(5) Uani 1 1 d . C .
C6 C 0.8851(13) 0.2486(6) 0.5443(8) 0.064(4) Uani 1 1 d . . .
C7 C 0.7510(14) 0.3089(6) 0.6066(8) 0.069(5) Uani 1 1 d . . .
H7 H 0.7157 0.3383 0.6224 0.083 Uiso 1 1 calc R . .
C8 C 0.7182(12) 0.2623(6) 0.6300(8) 0.058(4) Uani 1 1 d . . .
C9 C 0.6258(13) 0.2532(6) 0.6788(7) 0.059(4) Uani 1 1 d . . .
C10 C 0.5993(12) 0.2030(5) 0.6973(6) 0.044(3) Uani 1 1 d . . .
H10 H 0.6402 0.1762 0.6787 0.053 Uiso 1 1 calc R . .
C11 C 0.5647(14) 0.2931(6) 0.7073(7) 0.061(4) Uani 1 1 d . . .
H11 H 0.5834 0.3267 0.6967 0.074 Uiso 1 1 calc R . .
C12 C 0.4767(14) 0.2836(6) 0.7509(7) 0.061(4) Uani 1 1 d . . .
H12 H 0.4335 0.3097 0.7691 0.073 Uiso 1 1 calc R . .
C13 C 0.4570(13) 0.2318(6) 0.7659(6) 0.055(4) Uani 1 1 d . . .
C14 C 0.3593(12) 0.2171(6) 0.8085(8) 0.054(4) Uani 1 1 d . . .
C16 C 0.1899(13) 0.2125(6) 0.8807(10) 0.068(5) Uani 1 1 d . . .
C17 C 0.0973(14) 0.2172(7) 0.9183(9) 0.076(5) Uani 1 1 d . . .
H17 H 0.0756 0.2487 0.9365 0.091 Uiso 1 1 calc R . .
C18 C 0.0368(13) 0.1742(8) 0.9285(9) 0.077(5) Uani 1 1 d . . .
H18 H -0.0287 0.1766 0.9532 0.093 Uiso 1 1 calc R . .
C19 C 0.0712(13) 0.1243(8) 0.9020(9) 0.082(6) Uani 1 1 d . . .
H19 H 0.0309 0.0949 0.9113 0.098 Uiso 1 1 calc R . .
C20 C 0.1676(15) 0.1225(7) 0.8619(9) 0.079(5) Uani 1 1 d . . .
H20 H 0.1892 0.0917 0.8416 0.095 Uiso 1 1 calc R . .
C15 C 0.2303(12) 0.1658(6) 0.8524(8) 0.056(4) Uani 1 1 d . . .
C21 C 0.1771(12) 0.0346(7) 0.6503(9) 0.065(5) Uani 1 1 d . . .
C22 C 0.2916(11) 0.0585(5) 0.6573(9) 0.051(4) Uani 1 1 d . . .
C23 C 0.3579(10) 0.0543(5) 0.5982(7) 0.043(3) Uani 1 1 d . . .
H23 H 0.3308 0.0382 0.5559 0.052 Uiso 1 1 calc R . .
C24 C 0.4706(11) 0.0753(4) 0.6029(7) 0.043(3) Uani 1 1 d . . .
C25 C 0.5318(10) 0.0762(4) 0.5331(8) 0.041(3) Uani 1 1 d . . .
S8 S 0.6648(6) 0.0910(3) 0.5437(4) 0.131(2) Uani 1 1 d . . .
C30 C 0.5608(17) 0.1173(7) 0.9510(11) 0.091(6) Uani 1 1 d . . .
C31 C 0.4886(18) 0.0850(8) 0.9856(10) 0.108(8) Uani 1 1 d . B .
H31 H 0.4956 0.0797 1.0355 0.129 Uiso 1 1 calc R . .
C32 C 0.4020(13) 0.0600(6) 0.9412(9) 0.068(5) Uani 1 1 d . . .
C37 C 0.8406(14) 0.0649(6) 0.7288(12) 0.073(5) Uani 1 1 d . . .
C38 C 0.7209(12) 0.0533(6) 0.7487(7) 0.046(3) Uani 1 1 d . . .
C39 C 0.6881(12) 0.0037(6) 0.7369(8) 0.064(4) Uani 1 1 d . A .
H39 H 0.7382 -0.0190 0.7173 0.076 Uiso 1 1 calc R . .
C40 C 0.5772(13) -0.0153(5) 0.7540(7) 0.049(4) Uani 1 1 d . . .
N1 N 0.5180(9) 0.1926(4) 0.7402(6) 0.047(3) Uani 1 1 d . A .
N2 N 0.3265(10) 0.1708(4) 0.8133(6) 0.052(3) Uani 1 1 d . A .
O1 O 0.3146(7) 0.0772(4) 0.7196(5) 0.054(3) Uani 1 1 d . A .
O2 O 0.5150(7) 0.0952(3) 0.6591(5) 0.048(2) Uani 1 1 d . A .
O3 O 0.5594(8) 0.1355(4) 0.8884(5) 0.063(3) Uani 1 1 d . A .
O4 O 0.3855(8) 0.0657(4) 0.8777(5) 0.060(3) Uani 1 1 d . A .
O5 O 0.6683(8) 0.0898(3) 0.7714(5) 0.048(2) Uani 1 1 d . A .
O6 O 0.5059(8) 0.0137(4) 0.7780(5) 0.056(3) Uani 1 1 d . A .
F1 F 0.1512(8) 0.0031(4) 0.7012(7) 0.105(4) Uani 1 1 d . . .
F2 F 0.1015(7) 0.0724(4) 0.6538(5) 0.085(3) Uani 1 1 d . . .
F3 F 0.1508(8) 0.0126(4) 0.5865(6) 0.108(4) Uani 1 1 d . . .
F4 F 0.6762(10) 0.1209(5) 1.0624(5) 0.114(4) Uani 1 1 d . . .
F5 F 0.626(2) 0.1883(6) 1.0195(10) 0.210(10) Uani 1 1 d . . .
F6 F 0.7453(16) 0.1520(10) 0.9713(8) 0.256(14) Uani 1 1 d U . .
F7 F 0.9024(9) 0.0752(6) 0.7876(7) 0.145(6) Uani 1 1 d . . .
F8 F 0.8923(11) 0.0292(5) 0.6970(13) 0.224(11) Uani 1 1 d . . .
F9 F 0.8492(8) 0.1030(5) 0.6852(7) 0.122(4) Uani 1 1 d . . .
S1 S 1.2051(6) 0.2220(2) 0.3443(4) 0.141(3) Uani 1 1 d . . .
S2 S 1.1656(5) 0.1082(2) 0.4273(4) 0.120(2) Uani 1 1 d D . .
S3 S 0.9895(4) 0.16135(17) 0.5067(3) 0.0810(14) Uani 1 1 d . . .
S4 S 1.0481(4) 0.26407(16) 0.4517(3) 0.0747(13) Uani 1 1 d . . .
S5 S 0.8593(4) 0.31385(15) 0.5472(2) 0.0708(12) Uani 1 1 d . . .
S6 S 0.7931(3) 0.21135(15) 0.5963(2) 0.0637(11) Uani 1 1 d . . .
S7 S 0.2795(4) 0.26187(17) 0.8515(2) 0.0692(12) Uani 1 1 d . . .
C26 C 0.4840(9) 0.0677(4) 0.4524(6) 0.0285(15) Uani 1 1 d . . .
H26 H 0.4131 0.0602 0.4325 0.034 Uiso 1 1 calc R . .
Dy1 Dy 0.47615(6) 0.10169(3) 0.78207(4) 0.0504(3) Uani 1 1 d . . .
C41A C 0.5500(11) -0.0705(6) 0.7586(8) 0.067(3) Uani 0.759(10) 1 d PD A 1
C42A C 0.607(2) -0.1175(11) 0.7300(12) 0.067(3) Uani 0.759(10) 1 d PD A 1
H42A H 0.6761 -0.1169 0.7092 0.081 Uiso 0.759(10) 1 calc PR A 1
C43A C 0.5474(12) -0.1595(5) 0.7380(8) 0.067(3) Uani 0.759(10) 1 d PD A 1
H43A H 0.5667 -0.1917 0.7214 0.081 Uiso 0.759(10) 1 calc PR A 1
C44A C 0.4530(12) -0.1489(5) 0.7741(8) 0.067(3) Uani 0.759(10) 1 d PD A 1
H44A H 0.4041 -0.1744 0.7876 0.081 Uiso 0.759(10) 1 calc PR A 1
S10A S 0.4314(5) -0.0868(2) 0.7926(3) 0.0616(18) Uani 0.759(10) 1 d PD A 1
C41B C 0.5500(11) -0.0705(6) 0.7586(8) 0.067(3) Uani 0.241(10) 1 d PD A 2
C42B C 0.450(3) -0.0986(14) 0.7870(17) 0.067(3) Uani 0.241(10) 1 d PD A 2
H42B H 0.3925 -0.0826 0.8107 0.081 Uiso 0.241(10) 1 calc PR A 2
C43B C 0.4530(12) -0.1489(5) 0.7741(8) 0.067(3) Uani 0.241(10) 1 d PD A 2
H43B H 0.4001 -0.1727 0.7875 0.081 Uiso 0.241(10) 1 calc PR A 2
C44B C 0.5474(12) -0.1595(5) 0.7380(8) 0.067(3) Uani 0.241(10) 1 d PD A 2
H44B H 0.5639 -0.1927 0.7238 0.081 Uiso 0.241(10) 1 calc PR A 2
S10B S 0.6308(16) -0.1113(8) 0.7204(11) 0.0616(18) Uani 0.241(10) 1 d PD A 2
C33A C 0.313(2) 0.0315(10) 0.9840(9) 0.218(10) Uani 0.814(11) 1 d PD B 3
C34A C 0.305(3) 0.0249(13) 1.068(2) 0.218(10) Uani 0.814(11) 1 d PD B 3
H34A H 0.3470 0.0393 1.1063 0.261 Uiso 0.814(11) 1 calc PR B 3
C35A C 0.206(2) -0.0128(9) 1.0664(10) 0.218(10) Uani 0.814(11) 1 d PD B 3
H35A H 0.1781 -0.0257 1.1088 0.261 Uiso 0.814(11) 1 calc PR B 3
C36A C 0.166(2) -0.0252(10) 1.0031(11) 0.218(10) Uani 0.814(11) 1 d PD B 3
H36A H 0.1051 -0.0473 0.9979 0.261 Uiso 0.814(11) 1 calc PR B 3
S9A S 0.2232(6) -0.0014(3) 0.9318(4) 0.101(3) Uani 0.814(11) 1 d PD B 3
C33B C 0.313(2) 0.0315(10) 0.9840(9) 0.218(10) Uani 0.186(11) 1 d PD B 4
C34B C 0.226(4) -0.002(2) 0.939(3) 0.218(10) Uani 0.186(11) 1 d PD B 4
H34B H 0.2146 -0.0058 0.8894 0.261 Uiso 0.186(11) 1 calc PR B 4
C35B C 0.166(2) -0.0252(10) 1.0031(11) 0.218(10) Uani 0.186(11) 1 d PD B 4
H35B H 0.1047 -0.0468 0.9962 0.261 Uiso 0.186(11) 1 calc PR B 4
C36B C 0.206(2) -0.0128(9) 1.0664(10) 0.218(10) Uani 0.186(11) 1 d PD B 4
H36B H 0.1800 -0.0282 1.1077 0.261 Uiso 0.186(11) 1 calc PR B 4
S9B S 0.305(3) 0.0303(12) 1.0740(18) 0.101(3) Uani 0.186(11) 1 d PD B 4
C2 C 1.060(2) 0.0630(8) 0.4247(16) 0.063(6) Uani 0.540(16) 1 d PU C 5
H2A H 1.0908 0.0299 0.4157 0.095 Uiso 0.540(16) 1 calc PR C 5
H2B H 1.0057 0.0714 0.3864 0.095 Uiso 0.540(16) 1 calc PR C 5
H2C H 1.0249 0.0628 0.4704 0.095 Uiso 0.540(16) 1 calc PR C 5
C2A C 1.081(2) 0.1038(10) 0.3502(12) 0.063(6) Uani 0.460(16) 1 d PDU C 6
H2A1 H 1.1012 0.0742 0.3228 0.095 Uiso 0.460(16) 1 calc PR C 6
H2A2 H 1.0891 0.1339 0.3211 0.095 Uiso 0.460(16) 1 calc PR C 6
H2A3 H 1.0047 0.1007 0.3631 0.095 Uiso 0.460(16) 1 calc PR C 6
C29 C 0.6533 0.1373 1.0003 0.154(12) Uani 1 1 d U . .
C28 C 0.6867(9) 0.0891(4) 0.4577(6) 0.0285(15) Uani 1 1 d . . .
H28A H 0.7553 0.0963 0.4386 0.034 Uiso 1 1 calc R . .
C27 C 0.5979(9) 0.0763(4) 0.4184(6) 0.0285(15) Uani 1 1 d . . .
H27A H 0.6031 0.0722 0.3685 0.034 Uiso 1 1 calc R . .


_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 S1 1.790(19) . ?
C3 C4 1.37(2) . ?
C3 S3 1.673(18) . ?
C3 S2 1.793(17) . ?
C4 S1 1.761(18) . ?
C4 S4 1.763(19) . ?
C5 C6 1.35(2) . ?
C5 S3 1.712(16) . ?
C5 S4 1.766(16) . ?
C6 S5 1.735(16) . ?
C6 S6 1.786(17) . ?
C7 C8 1.358(19) . ?
C7 S5 1.744(18) . ?
C8 C9 1.48(2) . ?
C8 S6 1.739(16) . ?
C9 C11 1.39(2) . ?
C9 C10 1.397(18) . ?
C10 N1 1.313(16) . ?
C11 C12 1.38(2) . ?
C12 C13 1.406(19) . ?
C13 N1 1.358(18) . ?
C13 C14 1.49(2) . ?
C14 N2 1.278(16) . ?
C14 S7 1.730(15) . ?
C16 C17 1.34(2) . ?
C16 C15 1.42(2) . ?
C16 S7 1.780(17) . ?
C17 C18 1.36(2) . ?
C18 C19 1.46(2) . ?
C19 C20 1.40(2) . ?
C20 C15 1.38(2) . ?
C15 N2 1.397(18) . ?
C21 F1 1.296(18) . ?
C21 F3 1.332(17) . ?
C21 F2 1.346(17) . ?
C21 C22 1.510(19) . ?
C22 O1 1.264(16) . ?
C22 C23 1.384(19) . ?
C23 C24 1.458(17) . ?
C24 O2 1.252(14) . ?
C24 C25 1.512(18) . ?
C25 C26 1.582(17) . ?
C25 S8 1.643(13) . ?
S8 C28 1.619(12) . ?
C30 O3 1.245(19) . ?
C30 C31 1.39(2) . ?
C30 C29 1.493(17) . ?
C31 C32 1.44(2) . ?
C32 O4 1.185(16) . ?
C32 C33A 1.55(2) . ?
C37 F8 1.279(19) . ?
C37 F9 1.288(18) . ?
C37 F7 1.31(2) . ?
C37 C38 1.53(2) . ?
C38 O5 1.229(15) . ?
C38 C39 1.371(19) . ?
C39 C40 1.469(19) . ?
C40 O6 1.241(16) . ?
C40 C41A 1.484(19) . ?
N1 Dy1 2.557(11) . ?
N2 Dy1 2.631(12) . ?
O1 Dy1 2.295(9) . ?
O2 Dy1 2.341(9) . ?
O3 Dy1 2.327(9) . ?
O4 Dy1 2.316(9) . ?
O5 Dy1 2.344(10) . ?
O6 Dy1 2.330(10) . ?
F4 C29 1.239(9) . ?
F5 C29 1.420(18) . ?
F6 C29 1.308(16) . ?
S2 C2A 1.708(10) . ?
S2 C2 1.73(2) . ?
C26 C27 1.548(15) . ?
C41A C42A 1.51(4) . ?
C41A S10A 1.641(15) . ?
C42A C43A 1.32(3) . ?
C43A C44A 1.37(2) . ?
C44A S10A 1.682(14) . ?
C33A C34A 1.56(5) . ?
C33A S9A 1.65(2) . ?
C34A C35A 1.54(4) . ?
C35A C36A 1.28(3) . ?
C36A S9A 1.636(19) . ?
C28 C27 1.302(14) . ?

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
C4 C3 S3 120.5(14) . . ?
C4 C3 S2 120.6(14) . . ?
S3 C3 S2 118.1(10) . . ?
C3 C4 S1 128.0(15) . . ?
C3 C4 S4 114.9(14) . . ?
S1 C4 S4 117.2(10) . . ?
C6 C5 S3 123.8(13) . . ?
C6 C5 S4 118.4(13) . . ?
S3 C5 S4 117.1(10) . . ?
C5 C6 S5 125.7(13) . . ?
C5 C6 S6 120.3(12) . . ?
S5 C6 S6 113.8(10) . . ?
C8 C7 S5 120.1(13) . . ?
C7 C8 C9 125.0(15) . . ?
C7 C8 S6 114.3(13) . . ?
C9 C8 S6 120.7(12) . . ?
C11 C9 C10 118.8(15) . . ?
C11 C9 C8 122.2(15) . . ?
C10 C9 C8 119.0(15) . . ?
N1 C10 C9 121.7(14) . . ?
C12 C11 C9 121.1(15) . . ?
C11 C12 C13 115.4(15) . . ?
N1 C13 C12 124.1(14) . . ?
N1 C13 C14 116.1(13) . . ?
C12 C13 C14 119.6(15) . . ?
N2 C14 C13 122.1(14) . . ?
N2 C14 S7 115.5(12) . . ?
C13 C14 S7 122.4(11) . . ?
C17 C16 C15 125.1(16) . . ?
C17 C16 S7 128.0(14) . . ?
C15 C16 S7 106.9(12) . . ?
C16 C17 C18 117.2(18) . . ?
C17 C18 C19 122.1(17) . . ?
C20 C19 C18 117.4(18) . . ?
C15 C20 C19 120.7(19) . . ?
C20 C15 N2 127.9(16) . . ?
C20 C15 C16 117.4(15) . . ?
N2 C15 C16 114.5(14) . . ?
F1 C21 F3 108.0(15) . . ?
F1 C21 F2 104.2(14) . . ?
F3 C21 F2 103.3(12) . . ?
F1 C21 C22 116.9(12) . . ?
F3 C21 C22 115.3(15) . . ?
F2 C21 C22 107.6(13) . . ?
O1 C22 C23 129.5(12) . . ?
O1 C22 C21 113.2(14) . . ?
C23 C22 C21 117.2(13) . . ?
C22 C23 C24 119.4(12) . . ?
O2 C24 C23 124.1(12) . . ?
O2 C24 C25 119.4(12) . . ?
C23 C24 C25 116.4(11) . . ?
C24 C25 C26 128.9(10) . . ?
C24 C25 S8 114.4(10) . . ?
C26 C25 S8 116.7(10) . . ?
C28 S8 C25 94.7(7) . . ?
O3 C30 C31 132.6(16) . . ?
O3 C30 C29 113.9(15) . . ?
C31 C30 C29 113.3(15) . . ?
C30 C31 C32 117.7(16) . . ?
O4 C32 C31 125.4(15) . . ?
O4 C32 C33A 118.4(14) . . ?
C31 C32 C33A 115.2(15) . . ?
F8 C37 F9 102.9(18) . . ?
F8 C37 F7 105.2(18) . . ?
F9 C37 F7 107.2(14) . . ?
F8 C37 C38 116.6(14) . . ?
F9 C37 C38 114.1(15) . . ?
F7 C37 C38 110.0(16) . . ?
O5 C38 C39 129.8(14) . . ?
O5 C38 C37 115.6(13) . . ?
C39 C38 C37 114.5(14) . . ?
C38 C39 C40 122.8(14) . . ?
O6 C40 C39 121.2(13) . . ?
O6 C40 C41A 114.7(13) . . ?
C39 C40 C41A 123.0(13) . . ?
C10 N1 C13 118.9(12) . . ?
C10 N1 Dy1 122.4(9) . . ?
C13 N1 Dy1 118.6(9) . . ?
C14 N2 C15 112.9(13) . . ?
C14 N2 Dy1 114.9(10) . . ?
C15 N2 Dy1 129.7(9) . . ?
C22 O1 Dy1 134.7(9) . . ?
C24 O2 Dy1 137.0(9) . . ?
C30 O3 Dy1 128.2(11) . . ?
C32 O4 Dy1 137.7(10) . . ?
C38 O5 Dy1 131.0(9) . . ?
C40 O6 Dy1 136.4(9) . . ?
C4 S1 C1 105.1(10) . . ?
C2A S2 C2 61.7(14) . . ?
C2A S2 C3 83.9(12) . . ?
C2 S2 C3 99.5(11) . . ?
C3 S3 C5 94.1(8) . . ?
C4 S4 C5 92.4(8) . . ?
C6 S5 C7 95.0(8) . . ?
C8 S6 C6 96.8(8) . . ?
C14 S7 C16 90.2(8) . . ?
C27 C26 C25 94.2(8) . . ?
O1 Dy1 O4 81.4(3) . . ?
O1 Dy1 O3 147.5(4) . . ?
O4 Dy1 O3 73.3(3) . . ?
O1 Dy1 O6 80.5(3) . . ?
O4 Dy1 O6 72.7(3) . . ?
O3 Dy1 O6 110.0(3) . . ?
O1 Dy1 O2 72.5(3) . . ?
O4 Dy1 O2 146.1(3) . . ?
O3 Dy1 O2 138.0(3) . . ?
O6 Dy1 O2 81.9(3) . . ?
O1 Dy1 O5 136.9(3) . . ?
O4 Dy1 O5 120.8(3) . . ?
O3 Dy1 O5 74.9(3) . . ?
O6 Dy1 O5 73.4(3) . . ?
O2 Dy1 O5 70.4(3) . . ?
O1 Dy1 N1 106.4(3) . . ?
O4 Dy1 N1 135.6(4) . . ?
O3 Dy1 N1 79.5(3) . . ?
O6 Dy1 N1 151.1(4) . . ?
O2 Dy1 N1 74.0(3) . . ?
O5 Dy1 N1 83.6(3) . . ?
O1 Dy1 N2 74.5(3) . . ?
O4 Dy1 N2 76.2(4) . . ?
O3 Dy1 N2 79.9(3) . . ?
O6 Dy1 N2 142.4(4) . . ?
O2 Dy1 N2 115.6(3) . . ?
O5 Dy1 N2 142.5(3) . . ?
N1 Dy1 N2 64.8(4) . . ?
C40 C41A C42A 131.7(15) . . ?
C40 C41A S10A 118.1(10) . . ?
C42A C41A S10A 109.8(14) . . ?
C43A C42A C41A 112(2) . . ?
C42A C43A C44A 110.5(18) . . ?
C43A C44A S10A 115.7(8) . . ?
C41A S10A C44A 91.6(8) . . ?
C32 C33A C34A 129.3(19) . . ?
C32 C33A S9A 113.7(12) . . ?
C34A C33A S9A 116.7(17) . . ?
C35A C34A C33A 98(3) . . ?
C36A C35A C34A 115.6(19) . . ?
C35A C36A S9A 118.5(11) . . ?
C36A S9A C33A 91.1(11) . . ?
F4 C29 F6 109.0(8) . . ?
F4 C29 F5 98.0(9) . . ?
F6 C29 F5 91.9(12) . . ?
F4 C29 C30 124.3(9) . . ?
F6 C29 C30 118.1(11) . . ?
F5 C29 C30 107.9(10) . . ?
C27 C28 S8 112.5(9) . . ?
C28 C27 C26 121.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.551
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.224

####################################################################### 
# 
# 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_platon-sr
_database_code_depnum_ccdc_archive 'CCDC 1510237'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H26 F9 N2 O6 S10 Y'
_chemical_formula_weight         1259.18

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   11.819(9)
_cell_length_b                   26.13(2)
_cell_length_c                   18.549(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.28(3)
_cell_angle_gamma                90.00
_cell_volume                     5719(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2212
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      18.72

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.250 0.140 480 268 ' '
2 -0.062 0.750 0.860 480 271 ' '
_platon_squeeze_details          
;
Last refinements revealed several electronicp eaks per unit cell corresponding
to disordered CH2Cl2 molecules. These disordered solvents were removed using
SQUEEZE process. Formula is given considering none of these these molecules.
;

_diffrn_ambient_temperature      150(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  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36978
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_sigmaI/netI    0.3031
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         27.73
_reflns_number_total             12838
_reflns_number_gt                3881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1232P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12838
_refine_ls_number_parameters     620
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.2290
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2802
_refine_ls_wR_factor_gt          0.2395
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.864
_refine_ls_shift/su_max          0.000
_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 1.7585(10) 0.2828(4) 0.3607(6) 0.087(4) Uani 1 1 d . . .
H1A H 1.8043 0.2925 0.3219 0.131 Uiso 1 1 calc R . .
H1B H 1.8056 0.2796 0.4045 0.131 Uiso 1 1 calc R . .
H1C H 1.7017 0.3084 0.3670 0.131 Uiso 1 1 calc R . .
C3 C 1.5856(11) 0.1666(4) 0.4408(8) 0.093(4) Uani 1 1 d . A .
C4 C 1.6125(8) 0.2118(4) 0.4162(6) 0.062(3) Uani 1 1 d . A .
C5 C 1.4667(9) 0.2273(3) 0.5125(7) 0.060(3) Uani 1 1 d . A .
C6 C 1.3870(9) 0.2477(4) 0.5492(5) 0.053(3) Uani 1 1 d . . .
C7 C 1.2551(9) 0.3096(3) 0.6106(5) 0.058(3) Uani 1 1 d . . .
H7 H 1.2193 0.3391 0.6261 0.070 Uiso 1 1 calc R . .
C8 C 1.2228(9) 0.2630(3) 0.6344(5) 0.048(3) Uani 1 1 d . . .
C9 C 1.1354(9) 0.2536(4) 0.6831(5) 0.051(3) Uani 1 1 d . . .
C10 C 1.1089(8) 0.2022(3) 0.7010(5) 0.039(2) Uani 1 1 d . . .
H10 H 1.1500 0.1756 0.6817 0.047 Uiso 1 1 calc R . .
C11 C 1.0716(10) 0.2936(4) 0.7112(6) 0.058(3) Uani 1 1 d . . .
H11 H 1.0876 0.3273 0.6997 0.070 Uiso 1 1 calc R . .
C12 C 0.9869(10) 0.2830(3) 0.7548(6) 0.059(3) Uani 1 1 d . . .
H12 H 0.9457 0.3094 0.7744 0.071 Uiso 1 1 calc R . .
C13 C 0.9607(8) 0.2299(3) 0.7710(5) 0.048(3) Uani 1 1 d . . .
C14 C 0.8676(8) 0.2145(4) 0.8144(5) 0.047(3) Uani 1 1 d . . .
C15 C 0.7375(9) 0.1629(4) 0.8550(5) 0.055(3) Uani 1 1 d . . .
C16 C 0.6994(9) 0.2096(4) 0.8823(6) 0.062(3) Uani 1 1 d . . .
C17 C 0.6032(10) 0.2120(5) 0.9225(6) 0.080(4) Uani 1 1 d . . .
H17 H 0.5805 0.2429 0.9420 0.096 Uiso 1 1 calc R . .
C18 C 0.5434(10) 0.1687(5) 0.9328(6) 0.077(4) Uani 1 1 d . . .
H18 H 0.4787 0.1702 0.9589 0.093 Uiso 1 1 calc R . .
C19 C 0.5793(9) 0.1189(5) 0.9030(6) 0.077(4) Uani 1 1 d . . .
H19 H 0.5393 0.0891 0.9116 0.092 Uiso 1 1 calc R . .
C20 C 0.6722(9) 0.1179(4) 0.8628(6) 0.062(3) Uani 1 1 d . . .
H20 H 0.6928 0.0877 0.8405 0.074 Uiso 1 1 calc R . .
C21 C 0.6761(8) 0.0359(4) 0.6519(6) 0.046(3) Uani 1 1 d . . .
C22 C 0.7954(7) 0.0567(3) 0.6591(6) 0.036(2) Uani 1 1 d . . .
C23 C 0.8623(7) 0.0547(3) 0.6012(5) 0.039(2) Uani 1 1 d . C .
H23 H 0.8339 0.0390 0.5590 0.047 Uiso 1 1 calc R . .
C24 C 0.9731(8) 0.0757(3) 0.6032(5) 0.038(2) Uani 1 1 d . . .
C29 C 1.1599(14) 0.1463(6) 1.0048(8) 0.097(5) Uani 1 1 d . . .
C30 C 1.0663(8) 0.1196(4) 0.9561(6) 0.052(3) Uani 1 1 d . . .
C31 C 0.9972(9) 0.0853(4) 0.9897(6) 0.069(3) Uani 1 1 d . D .
H31 H 1.0071 0.0791 1.0391 0.083 Uiso 1 1 calc R . .
C32 C 0.9066(8) 0.0587(4) 0.9449(6) 0.051(3) Uani 1 1 d . . .
C37 C 1.3472(9) 0.0612(4) 0.7302(7) 0.056(3) Uani 1 1 d . . .
C38 C 1.2295(7) 0.0479(3) 0.7461(5) 0.037(2) Uani 1 1 d . . .
C39 C 1.1903(7) -0.0010(3) 0.7363(5) 0.045(3) Uani 1 1 d . B .
H39 H 1.2377 -0.0246 0.7158 0.054 Uiso 1 1 calc R . .
C40 C 1.0841(8) -0.0178(3) 0.7551(5) 0.039(2) Uani 1 1 d . . .
N1 N 1.0267(7) 0.1912(2) 0.7447(4) 0.042(2) Uani 1 1 d . B .
N2 N 0.8343(7) 0.1666(3) 0.8154(4) 0.050(2) Uani 1 1 d . B .
O1 O 0.8177(5) 0.0763(2) 0.7209(3) 0.0438(16) Uani 1 1 d . B .
O2 O 1.0189(5) 0.0951(2) 0.6617(3) 0.0405(15) Uani 1 1 d . B .
O3 O 1.0664(5) 0.1333(2) 0.8908(4) 0.0462(17) Uani 1 1 d . B .
O4 O 0.8949(5) 0.0617(2) 0.8778(4) 0.0435(16) Uani 1 1 d . B .
O5 O 1.1758(5) 0.0860(2) 0.7728(3) 0.0396(15) Uani 1 1 d . B .
O6 O 1.0095(5) 0.0123(2) 0.7745(3) 0.0442(16) Uani 1 1 d . B .
F1 F 0.6006(5) 0.0731(2) 0.6564(4) 0.0738(19) Uani 1 1 d . . .
F2 F 0.6540(5) 0.0022(2) 0.7016(4) 0.092(2) Uani 1 1 d . . .
F3 F 0.6506(5) 0.0132(3) 0.5897(4) 0.094(2) Uani 1 1 d . . .
F4 F 1.3965(7) 0.0283(3) 0.6931(7) 0.180(5) Uani 1 1 d . . .
F5 F 1.4128(7) 0.0666(5) 0.7865(5) 0.172(5) Uani 1 1 d . . .
F6 F 1.3569(6) 0.1035(3) 0.6955(5) 0.110(3) Uani 1 1 d . . .
F7 F 1.2533(9) 0.1508(5) 0.9754(5) 0.195(7) Uani 1 1 d . . .
F8 F 1.1797(5) 0.1230(3) 1.0688(4) 0.086(2) Uani 1 1 d . . .
F9 F 1.1229(12) 0.1934(4) 1.0224(6) 0.198(7) Uani 1 1 d . . .
S1 S 1.6918(3) 0.22299(12) 0.3402(2) 0.1089(15) Uani 1 1 d . . .
S2 S 1.6627(4) 0.10940(15) 0.4247(3) 0.141(2) Uani 1 1 d D . .
S3 S 1.4933(3) 0.16150(10) 0.5098(2) 0.0812(11) Uani 1 1 d . . .
S4 S 1.5498(2) 0.26461(10) 0.45567(17) 0.0658(9) Uani 1 1 d . . .
S5 S 1.3612(3) 0.31423(9) 0.55249(16) 0.0678(9) Uani 1 1 d . . .
S6 S 1.2996(2) 0.21049(9) 0.60287(17) 0.0620(8) Uani 1 1 d . . .
S7 S 0.7880(2) 0.25910(11) 0.85855(17) 0.0684(9) Uani 1 1 d . . .
Y1 Y 0.98356(8) 0.09899(3) 0.78419(5) 0.0384(3) Uani 1 1 d . . .
C2 C 1.5589(14) 0.0631(5) 0.4163(10) 0.050(4) Uani 0.551(11) 1 d PU A 1
H2A H 1.5931 0.0304 0.4080 0.075 Uiso 0.551(11) 1 calc PR A 1
H2B H 1.5067 0.0713 0.3765 0.075 Uiso 0.551(11) 1 calc PR A 1
H2C H 1.5190 0.0616 0.4599 0.075 Uiso 0.551(11) 1 calc PR A 1
C2A C 1.5767(15) 0.1033(6) 0.3501(8) 0.050(4) Uani 0.449(11) 1 d PDU A 2
H2A1 H 1.5961 0.0728 0.3247 0.075 Uiso 0.449(11) 1 calc PR A 2
H2A2 H 1.5852 0.1325 0.3195 0.075 Uiso 0.449(11) 1 calc PR A 2
H2A3 H 1.4995 0.1011 0.3634 0.075 Uiso 0.449(11) 1 calc PR A 2
C41A C 1.0506(7) -0.0722(3) 0.7514(5) 0.0538(15) Uani 0.847(7) 1 d PD B 3
C42A C 1.1079(14) -0.1166(6) 0.7242(9) 0.0538(15) Uani 0.847(7) 1 d PD B 3
H42A H 1.1763 -0.1156 0.7018 0.065 Uiso 0.847(7) 1 calc PR B 3
C43A C 1.0443(8) -0.1627(3) 0.7365(5) 0.0538(15) Uani 0.847(7) 1 d PD B 3
H43A H 1.0655 -0.1953 0.7224 0.065 Uiso 0.847(7) 1 calc PR B 3
C44A C 0.9543(8) -0.1525(3) 0.7697(5) 0.0538(15) Uani 0.847(7) 1 d PD B 3
H44A H 0.9042 -0.1779 0.7825 0.065 Uiso 0.847(7) 1 calc PR B 3
S10A S 0.9321(3) -0.09038(11) 0.78879(18) 0.0494(10) Uani 0.847(7) 1 d PD B 3
C41B C 1.0506(7) -0.0722(3) 0.7514(5) 0.0538(15) Uani 0.153(7) 1 d PD B 4
C42B C 0.952(3) -0.0970(10) 0.7792(14) 0.0538(15) Uani 0.153(7) 1 d PD B 4
H42B H 0.8938 -0.0795 0.8006 0.065 Uiso 0.153(7) 1 calc PR B 4
C43B C 0.9543(8) -0.1525(3) 0.7697(5) 0.0538(15) Uani 0.153(7) 1 d PD B 4
H43B H 0.9012 -0.1758 0.7847 0.065 Uiso 0.153(7) 1 calc PR B 4
C44B C 1.0443(8) -0.1627(3) 0.7365(5) 0.0538(15) Uani 0.153(7) 1 d PD B 4
H44B H 1.0590 -0.1961 0.7225 0.065 Uiso 0.153(7) 1 calc PR B 4
S10B S 1.1336(16) -0.1165(8) 0.7187(13) 0.0494(10) Uani 0.153(7) 1 d PD B 4
C25A C 1.0359(7) 0.0767(3) 0.5391(5) 0.0495(15) Uani 0.589(6) 1 d PD C 5
C26A C 1.180(3) 0.0872(8) 0.5402(19) 0.0495(15) Uani 0.589(6) 1 d PD C 5
H26A H 1.2336 0.0911 0.5783 0.059 Uiso 0.589(6) 1 calc PR C 5
C27A C 1.1894(8) 0.0882(3) 0.4646(5) 0.0495(15) Uani 0.589(6) 1 d PD C 5
H27A H 1.2591 0.0956 0.4462 0.059 Uiso 0.589(6) 1 calc PR C 5
C28A C 1.1001(8) 0.0788(3) 0.4194(5) 0.0495(15) Uani 0.589(6) 1 d PD C 5
H28A H 1.1057 0.0779 0.3696 0.059 Uiso 0.589(6) 1 calc PR C 5
S8A S 0.9807(6) 0.0690(3) 0.4564(4) 0.0575(15) Uani 0.589(6) 1 d PD C 5
C25B C 1.0359(7) 0.0767(3) 0.5391(5) 0.0495(15) Uani 0.411(6) 1 d PD C 6
C26B C 0.993(3) 0.0697(9) 0.449(2) 0.0495(15) Uani 0.411(6) 1 d PD C 6
H26B H 0.9228 0.0623 0.4267 0.059 Uiso 0.411(6) 1 calc PR C 6
C27B C 1.1001(8) 0.0788(3) 0.4194(5) 0.0495(15) Uani 0.411(6) 1 d PD C 6
H27B H 1.1073 0.0782 0.3697 0.059 Uiso 0.411(6) 1 calc PR C 6
C28B C 1.1894(8) 0.0882(3) 0.4646(5) 0.0495(15) Uani 0.411(6) 1 d PD C 6
H28B H 1.2612 0.0931 0.4477 0.059 Uiso 0.411(6) 1 calc PR C 6
S8B S 1.1686(10) 0.0909(4) 0.5497(7) 0.0575(15) Uani 0.411(6) 1 d PD C 6
C33A C 0.8261(10) 0.0270(5) 0.9819(5) 0.104(3) Uani 0.615(7) 1 d PD D 7
C34A C 0.821(2) 0.0177(9) 1.0596(9) 0.104(3) Uani 0.615(7) 1 d PD D 7
H34A H 0.8698 0.0291 1.0972 0.125 Uiso 0.615(7) 1 calc PR D 7
C35A C 0.7131(10) -0.0158(5) 1.0637(6) 0.104(3) Uani 0.615(7) 1 d PD D 7
H35A H 0.6841 -0.0269 1.1066 0.125 Uiso 0.615(7) 1 calc PR D 7
C36A C 0.6676(10) -0.0268(5) 0.9985(6) 0.104(3) Uani 0.615(7) 1 d PD D 7
H36A H 0.6034 -0.0473 0.9929 0.125 Uiso 0.615(7) 1 calc PR D 7
S9A S 0.7263(6) -0.0037(3) 0.9297(3) 0.0852(16) Uani 0.615(7) 1 d PD D 7
C33B C 0.8261(10) 0.0270(5) 0.9819(5) 0.104(3) Uani 0.385(7) 1 d PD D 8
C34B C 0.742(3) -0.0031(10) 0.9412(9) 0.104(3) Uani 0.385(7) 1 d PD D 8
H34B H 0.7335 -0.0072 0.8914 0.125 Uiso 0.385(7) 1 calc PR D 8
C35B C 0.6676(10) -0.0268(5) 0.9985(6) 0.104(3) Uani 0.385(7) 1 d PD D 8
H35B H 0.6018 -0.0457 0.9889 0.125 Uiso 0.385(7) 1 calc PR D 8
C36B C 0.7131(10) -0.0158(5) 1.0637(6) 0.104(3) Uani 0.385(7) 1 d PD D 8
H36B H 0.6912 -0.0337 1.1040 0.125 Uiso 0.385(7) 1 calc PR D 8
S9B S 0.8083(10) 0.0295(4) 1.0723(5) 0.0852(16) Uani 0.385(7) 1 d PD D 8


_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 S1 1.781(11) . ?
C3 C4 1.313(13) . ?
C3 S3 1.734(14) . ?
C3 S2 1.784(12) . ?
C4 S4 1.746(11) . ?
C4 S1 1.761(11) . ?
C5 C6 1.307(14) . ?
C5 S3 1.749(10) . ?
C5 S4 1.773(11) . ?
C6 S5 1.766(11) . ?
C6 S6 1.767(10) . ?
C7 C8 1.358(12) . ?
C7 S5 1.705(11) . ?
C8 C9 1.432(13) . ?
C8 S6 1.763(10) . ?
C9 C11 1.406(14) . ?
C9 C10 1.424(12) . ?
C10 N1 1.331(11) . ?
C11 C12 1.351(14) . ?
C12 C13 1.456(12) . ?
C13 N1 1.382(11) . ?
C13 C14 1.456(14) . ?
C14 N2 1.311(11) . ?
C14 S7 1.733(10) . ?
C15 N2 1.397(12) . ?
C15 C16 1.406(13) . ?
C15 C20 1.418(14) . ?
C16 C17 1.397(15) . ?
C16 S7 1.736(12) . ?
C17 C18 1.352(16) . ?
C18 C19 1.485(16) . ?
C19 C20 1.362(15) . ?
C21 F2 1.311(11) . ?
C21 F3 1.317(10) . ?
C21 F1 1.325(10) . ?
C21 C22 1.511(12) . ?
C22 O1 1.269(10) . ?
C22 C23 1.371(12) . ?
C23 C24 1.418(12) . ?
C24 O2 1.289(10) . ?
C24 C25A 1.438(13) . ?
C29 F7 1.264(19) . ?
C29 F8 1.341(12) . ?
C29 F9 1.354(19) . ?
C29 C30 1.553(15) . ?
C30 O3 1.262(11) . ?
C30 C31 1.385(14) . ?
C31 C32 1.491(14) . ?
C32 O4 1.247(10) . ?
C32 C33A 1.462(14) . ?
C37 F4 1.264(12) . ?
C37 F5 1.271(13) . ?
C37 F6 1.289(11) . ?
C37 C38 1.480(13) . ?
C38 O5 1.294(10) . ?
C38 C39 1.367(11) . ?
C39 C40 1.393(12) . ?
C40 O6 1.250(10) . ?
C40 C41A 1.476(12) . ?
N1 Y1 2.579(7) . ?
N2 Y1 2.586(8) . ?
O1 Y1 2.304(6) . ?
O2 Y1 2.336(7) . ?
O3 Y1 2.334(6) . ?
O4 Y1 2.295(6) . ?
O5 Y1 2.318(6) . ?
O6 Y1 2.295(6) . ?
S2 C2A 1.677(9) . ?
S2 C2 1.724(15) . ?
C41A C42A 1.45(2) . ?
C41A S10A 1.667(10) . ?
C42A C43A 1.445(17) . ?
C43A C44A 1.288(13) . ?
C44A S10A 1.684(9) . ?
C25A S8A 1.644(12) . ?
C25A C26A 1.72(3) . ?
C26A C27A 1.41(3) . ?
C27A C28A 1.333(12) . ?
C28A S8A 1.624(13) . ?
C33A C34A 1.47(2) . ?
C33A S9A 1.685(11) . ?
C34A C35A 1.55(3) . ?
C35A C36A 1.326(16) . ?
C36A S9A 1.606(13) . ?

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
C4 C3 S3 120.0(10) . . ?
C4 C3 S2 124.0(11) . . ?
S3 C3 S2 114.1(6) . . ?
C3 C4 S4 116.7(9) . . ?
C3 C4 S1 125.3(10) . . ?
S4 C4 S1 117.5(6) . . ?
C6 C5 S3 123.5(8) . . ?
C6 C5 S4 121.7(8) . . ?
S3 C5 S4 114.7(7) . . ?
C5 C6 S5 123.4(8) . . ?
C5 C6 S6 122.1(8) . . ?
S5 C6 S6 114.5(7) . . ?
C8 C7 S5 119.9(8) . . ?
C7 C8 C9 125.8(9) . . ?
C7 C8 S6 115.5(8) . . ?
C9 C8 S6 118.6(7) . . ?
C11 C9 C10 119.0(10) . . ?
C11 C9 C8 121.9(9) . . ?
C10 C9 C8 119.0(9) . . ?
N1 C10 C9 121.5(9) . . ?
C12 C11 C9 120.1(9) . . ?
C11 C12 C13 119.5(10) . . ?
N1 C13 C14 116.9(8) . . ?
N1 C13 C12 119.5(10) . . ?
C14 C13 C12 123.6(9) . . ?
N2 C14 C13 120.6(9) . . ?
N2 C14 S7 117.6(8) . . ?
C13 C14 S7 121.5(7) . . ?
N2 C15 C16 114.6(10) . . ?
N2 C15 C20 125.4(10) . . ?
C16 C15 C20 119.7(10) . . ?
C17 C16 C15 121.2(11) . . ?
C17 C16 S7 128.6(9) . . ?
C15 C16 S7 110.2(9) . . ?
C18 C17 C16 119.1(11) . . ?
C17 C18 C19 121.2(11) . . ?
C20 C19 C18 118.5(12) . . ?
C19 C20 C15 120.1(11) . . ?
F2 C21 F3 105.6(8) . . ?
F2 C21 F1 106.6(9) . . ?
F3 C21 F1 105.3(8) . . ?
F2 C21 C22 113.7(8) . . ?
F3 C21 C22 113.9(9) . . ?
F1 C21 C22 111.0(8) . . ?
O1 C22 C23 128.6(8) . . ?
O1 C22 C21 111.7(8) . . ?
C23 C22 C21 119.6(9) . . ?
C22 C23 C24 122.6(9) . . ?
O2 C24 C23 121.1(9) . . ?
O2 C24 C25A 118.6(8) . . ?
C23 C24 C25A 120.3(8) . . ?
F7 C29 F8 108.2(13) . . ?
F7 C29 F9 108.7(13) . . ?
F8 C29 F9 104.1(14) . . ?
F7 C29 C30 113.6(14) . . ?
F8 C29 C30 113.2(10) . . ?
F9 C29 C30 108.6(13) . . ?
O3 C30 C31 130.4(10) . . ?
O3 C30 C29 113.2(9) . . ?
C31 C30 C29 116.5(10) . . ?
C30 C31 C32 118.3(10) . . ?
O4 C32 C33A 117.9(9) . . ?
O4 C32 C31 124.2(10) . . ?
C33A C32 C31 117.9(9) . . ?
F4 C37 F5 104.1(11) . . ?
F4 C37 F6 104.7(11) . . ?
F5 C37 F6 104.4(9) . . ?
F4 C37 C38 114.6(9) . . ?
F5 C37 C38 113.5(10) . . ?
F6 C37 C38 114.4(8) . . ?
O5 C38 C39 126.8(9) . . ?
O5 C38 C37 112.5(7) . . ?
C39 C38 C37 120.6(8) . . ?
C38 C39 C40 124.4(9) . . ?
O6 C40 C39 122.3(8) . . ?
O6 C40 C41A 115.4(8) . . ?
C39 C40 C41A 122.3(9) . . ?
C10 N1 C13 120.3(8) . . ?
C10 N1 Y1 122.4(6) . . ?
C13 N1 Y1 117.2(6) . . ?
C14 N2 C15 109.3(8) . . ?
C14 N2 Y1 116.1(6) . . ?
C15 N2 Y1 131.2(6) . . ?
C22 O1 Y1 133.7(5) . . ?
C24 O2 Y1 138.3(6) . . ?
C30 O3 Y1 132.9(6) . . ?
C32 O4 Y1 138.9(6) . . ?
C38 O5 Y1 130.7(5) . . ?
C40 O6 Y1 138.0(6) . . ?
C4 S1 C1 103.0(6) . . ?
C2A S2 C2 57.6(9) . . ?
C2A S2 C3 85.8(8) . . ?
C2 S2 C3 103.6(7) . . ?
C3 S3 C5 93.9(5) . . ?
C4 S4 C5 94.5(5) . . ?
C7 S5 C6 95.0(5) . . ?
C8 S6 C6 95.0(5) . . ?
C14 S7 C16 88.3(5) . . ?
O6 Y1 O4 73.1(2) . . ?
O6 Y1 O1 79.6(2) . . ?
O4 Y1 O1 82.2(2) . . ?
O6 Y1 O5 73.3(2) . . ?
O4 Y1 O5 119.9(2) . . ?
O1 Y1 O5 136.5(2) . . ?
O6 Y1 O3 113.2(2) . . ?
O4 Y1 O3 73.1(2) . . ?
O1 Y1 O3 146.5(2) . . ?
O5 Y1 O3 76.6(2) . . ?
O6 Y1 O2 81.3(2) . . ?
O4 Y1 O2 146.3(2) . . ?
O1 Y1 O2 71.8(2) . . ?
O5 Y1 O2 71.0(2) . . ?
O3 Y1 O2 138.7(2) . . ?
O6 Y1 N1 150.6(2) . . ?
O4 Y1 N1 135.9(2) . . ?
O1 Y1 N1 105.8(2) . . ?
O5 Y1 N1 84.3(2) . . ?
O3 Y1 N1 78.6(2) . . ?
O2 Y1 N1 73.5(2) . . ?
O6 Y1 N2 142.0(2) . . ?
O4 Y1 N2 76.9(2) . . ?
O1 Y1 N2 73.6(2) . . ?
O5 Y1 N2 143.6(2) . . ?
O3 Y1 N2 78.8(2) . . ?
O2 Y1 N2 114.2(2) . . ?
N1 Y1 N2 64.7(3) . . ?
C42A C41A C40 131.2(10) . . ?
C42A C41A S10A 109.7(8) . . ?
C40 C41A S10A 118.9(7) . . ?
C43A C42A C41A 110.8(14) . . ?
C44A C43A C42A 110.7(10) . . ?
C43A C44A S10A 116.3(6) . . ?
C41A S10A C44A 92.4(5) . . ?
C24 C25A S8A 125.0(7) . . ?
C24 C25A C26A 123.3(13) . . ?
S8A C25A C26A 111.7(11) . . ?
C27A C26A C25A 97.3(19) . . ?
C28A C27A C26A 120.9(14) . . ?
C27A C28A S8A 116.0(7) . . ?
C28A S8A C25A 93.9(6) . . ?
C32 C33A C34A 128.5(12) . . ?
C32 C33A S9A 116.8(8) . . ?
C34A C33A S9A 114.7(10) . . ?
C33A C34A C35A 102.9(9) . . ?
C36A C35A C34A 111.7(9) . . ?
C35A C36A S9A 118.1(7) . . ?
C36A S9A C33A 92.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        27.73
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.156

