# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_wc130711_0m
_database_code_depnum_ccdc_archive 'CCDC 1000270'
_audit_update_record             
;
2014-04-30 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H22 F18 N4 Nd2 O9'
_chemical_formula_weight         1393.14

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.241(2)
_cell_length_b                   11.485(2)
_cell_length_c                   21.149(4)
_cell_angle_alpha                75.515(3)
_cell_angle_beta                 74.784(4)
_cell_angle_gamma                67.553(3)
_cell_volume                     2400.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.269
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15156
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.012
_diffrn_reflns_theta_max         26.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9487
_reflns_number_gt                7232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0290P)²+1.9159P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9487
_refine_ls_number_parameters     703
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1691(6) 0.6593(6) 0.2555(3) 0.0567(14) Uani 1 1 d . . . . .
C2 C 1.1143(4) 0.5724(4) 0.2377(2) 0.0382(10) Uani 1 1 d . . . . .
C3 C 1.1693(5) 0.5321(4) 0.1781(2) 0.0446(11) Uani 1 1 d . . . . .
H3 H 1.2358 0.5618 0.1520 0.054 Uiso 1 1 calc R U . . .
C4 C 1.1351(4) 0.4487(4) 0.1518(2) 0.0384(10) Uani 1 1 d . . . . .
C5 C 1.1960(5) 0.4331(5) 0.0851(2) 0.0461(12) Uani 1 1 d . . . . .
H5 H 1.2579 0.4729 0.0649 0.055 Uiso 1 1 calc R U . . .
C6 C 1.1730(5) 0.3658(5) 0.0479(2) 0.0460(12) Uani 1 1 d . . . . .
C7 C 1.2522(6) 0.3592(6) -0.0221(3) 0.0676(16) Uani 1 1 d . . . . .
C8 C 0.5264(5) 0.6176(6) 0.3816(3) 0.0575(14) Uani 1 1 d . . . . .
C9 C 0.6330(4) 0.5397(4) 0.3327(2) 0.0411(11) Uani 1 1 d . . . . .
C10 C 0.5966(4) 0.4976(5) 0.2892(2) 0.0473(12) Uani 1 1 d . . . . .
H10 H 0.5070 0.5194 0.2918 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6811(4) 0.4227(4) 0.2392(2) 0.0381(10) Uani 1 1 d . . . . .
C12 C 0.6188(5) 0.4038(5) 0.1943(2) 0.0503(12) Uani 1 1 d . . . . .
H12 H 0.5278 0.4370 0.2018 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6792(5) 0.3418(5) 0.1413(2) 0.0462(12) Uani 1 1 d . . . . .
C14 C 0.5899(5) 0.3301(8) 0.1015(3) 0.077(2) Uani 1 1 d . . . . .
C15 C 0.8167(7) 0.0626(6) 0.4676(3) 0.0696(17) Uani 1 1 d . . . . .
C16 C 0.8962(5) 0.1127(5) 0.4034(2) 0.0489(12) Uani 1 1 d . . . . .
C17 C 1.0112(6) 0.0317(5) 0.3749(3) 0.0555(14) Uani 1 1 d . . . . .
H17 H 1.0486 -0.0474 0.3998 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0768(5) 0.0620(4) 0.3092(2) 0.0429(11) Uani 1 1 d . . . . .
C19 C 1.1953(5) -0.0230(5) 0.2806(3) 0.0526(13) Uani 1 1 d . . . . .
H19 H 1.2338 -0.1007 0.3063 0.063 Uiso 1 1 calc R U . . .
C20 C 1.2564(5) 0.0039(5) 0.2166(3) 0.0500(13) Uani 1 1 d . . . . .
C21 C 1.3963(6) -0.0796(6) 0.1942(4) 0.0723(17) Uani 1 1 d . . . . .
C22 C 1.2898(5) 0.2438(5) 0.2849(3) 0.0497(12) Uani 1 1 d . . . . .
H22 H 1.2753 0.2354 0.2452 0.060 Uiso 1 1 calc R U . . .
C23 C 1.4184(5) 0.2173(5) 0.2907(3) 0.0611(14) Uani 1 1 d . . . . .
H23 H 1.4878 0.1919 0.2560 0.073 Uiso 1 1 calc R U . . .
C24 C 1.4394(6) 0.2298(6) 0.3493(3) 0.0704(17) Uani 1 1 d . . . . .
H24 H 1.5240 0.2151 0.3542 0.085 Uiso 1 1 calc R U . . .
C25 C 1.3359(5) 0.2640(5) 0.4009(3) 0.0541(13) Uani 1 1 d . . . . .
C26 C 1.2088(4) 0.2892(4) 0.3908(2) 0.0401(11) Uani 1 1 d . . . . .
C27 C 1.3512(6) 0.2705(5) 0.4652(3) 0.0669(16) Uani 1 1 d . . . . .
H27 H 1.4343 0.2562 0.4722 0.080 Uiso 1 1 calc R U . . .
C28 C 1.2498(6) 0.2965(5) 0.5147(3) 0.0658(16) Uani 1 1 d . . . . .
H28 H 1.2634 0.2975 0.5560 0.079 Uiso 1 1 calc R U . . .
C29 C 1.1207(5) 0.3227(5) 0.5057(2) 0.0481(12) Uani 1 1 d . . . . .
C30 C 1.1003(5) 0.3233(4) 0.4429(2) 0.0406(11) Uani 1 1 d . . . . .
C31 C 1.0117(6) 0.3489(5) 0.5560(3) 0.0578(14) Uani 1 1 d . . . . .
H31 H 1.0217 0.3492 0.5982 0.069 Uiso 1 1 calc R U . . .
C32 C 0.8909(6) 0.3741(5) 0.5444(2) 0.0611(15) Uani 1 1 d . . . . .
H32 H 0.8179 0.3889 0.5784 0.073 Uiso 1 1 calc R U . . .
C33 C 0.8790(5) 0.3773(5) 0.4797(2) 0.0509(12) Uani 1 1 d . . . . .
H33 H 0.7956 0.3978 0.4712 0.061 Uiso 1 1 calc R U . . .
C34 C 0.7964(5) 0.0516(5) 0.2769(3) 0.0518(13) Uani 1 1 d . . . . .
H34 H 0.7861 0.1129 0.3013 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7266(6) -0.0312(5) 0.3036(3) 0.0661(15) Uani 1 1 d . . . . .
H35 H 0.6720 -0.0262 0.3451 0.079 Uiso 1 1 calc R U . . .
C36 C 0.7394(6) -0.1202(5) 0.2681(3) 0.0684(16) Uani 1 1 d . . . . .
H36 H 0.6926 -0.1763 0.2850 0.082 Uiso 1 1 calc R U . . .
C37 C 0.8220(5) -0.1275(5) 0.2066(3) 0.0565(14) Uani 1 1 d . . . . .
C38 C 0.8924(5) -0.0419(4) 0.1838(2) 0.0431(11) Uani 1 1 d . . . . .
C39 C 0.8424(6) -0.2192(5) 0.1667(4) 0.0729(18) Uani 1 1 d . . . . .
H39 H 0.7926 -0.2728 0.1798 0.087 Uiso 1 1 calc R U . . .
C40 C 0.9313(6) -0.2292(5) 0.1111(3) 0.0693(18) Uani 1 1 d . . . . .
H40 H 0.9434 -0.2908 0.0864 0.083 Uiso 1 1 calc R U . . .
C41 C 0.9864(5) -0.0518(4) 0.1238(2) 0.0457(12) Uani 1 1 d . . . . .
C42 C 1.0092(6) -0.1482(5) 0.0879(3) 0.0561(14) Uani 1 1 d . . . . .
C43 C 1.1079(6) -0.1606(6) 0.0320(3) 0.0687(17) Uani 1 1 d . . . . .
H43 H 1.1253 -0.2237 0.0072 0.082 Uiso 1 1 calc R U . . .
C44 C 1.1798(7) -0.0806(6) 0.0131(3) 0.0737(18) Uani 1 1 d . . . . .
H44 H 1.2478 -0.0894 -0.0236 0.088 Uiso 1 1 calc R U . . .
C45 C 1.1470(6) 0.0156(5) 0.0510(3) 0.0605(14) Uani 1 1 d . . . . .
H45 H 1.1945 0.0713 0.0380 0.073 Uiso 1 1 calc R U . . .
F1 F 1.2455(4) 0.5961(4) 0.29931(18) 0.0886(11) Uani 1 1 d . . . . .
F2 F 1.0747(4) 0.7526(3) 0.28462(18) 0.0796(10) Uani 1 1 d . . . . .
F3 F 1.2358(5) 0.7148(4) 0.20504(18) 0.1148(16) Uani 1 1 d . . . . .
F4 F 1.2967(4) 0.2422(4) -0.03480(19) 0.0993(12) Uani 1 1 d . . . . .
F5 F 1.1774(4) 0.4264(4) -0.06751(16) 0.0977(13) Uani 1 1 d . . . . .
F6 F 1.3522(4) 0.3999(4) -0.03591(18) 0.1041(14) Uani 1 1 d . . . . .
F7 F 0.5419(5) 0.5691(4) 0.44193(17) 0.1198(16) Uani 1 1 d . . . . .
F8 F 0.5344(4) 0.7316(4) 0.3752(2) 0.0999(13) Uani 1 1 d . . . . .
F9 F 0.4072(3) 0.6389(5) 0.3767(2) 0.1267(19) Uani 1 1 d . . . . .
F10 F 0.5893(5) 0.2113(5) 0.1151(2) 0.1250(18) Uani 1 1 d . . . . .
F11 F 0.6325(3) 0.3511(4) 0.03676(17) 0.0855(11) Uani 1 1 d . . . . .
F12 F 0.4711(4) 0.4062(6) 0.1128(2) 0.160(2) Uani 1 1 d . U . . .
F13 F 0.8836(4) -0.0523(3) 0.49702(17) 0.0957(12) Uani 1 1 d . . . . .
F14 F 0.7788(4) 0.1366(4) 0.51220(17) 0.0970(12) Uani 1 1 d . . . . .
F15 F 0.7131(4) 0.0521(5) 0.4555(2) 0.1150(15) Uani 1 1 d . . . . .
F16 F 1.4380(4) -0.1856(4) 0.2359(2) 0.1259(17) Uani 1 1 d . . . . .
F17 F 1.4767(4) -0.0185(4) 0.1856(3) 0.148(2) Uani 1 1 d . . . . .
F18 F 1.4116(4) -0.1176(4) 0.1388(2) 0.1232(17) Uani 1 1 d . . . . .
N1 N 0.9790(4) 0.3531(3) 0.43019(18) 0.0402(9) Uani 1 1 d . . . . .
N2 N 1.1881(4) 0.2797(3) 0.33169(18) 0.0398(9) Uani 1 1 d . . . . .
N3 N 0.8769(4) 0.0493(4) 0.21876(19) 0.0432(9) Uani 1 1 d . . . . .
N4 N 1.0540(4) 0.0315(4) 0.1035(2) 0.0473(10) Uani 1 1 d . . . . .
Nd1 Nd 0.94601(2) 0.37375(2) 0.30974(2) 0.03348(7) Uani 1 1 d . . . . .
Nd2 Nd 0.98984(2) 0.22360(2) 0.16327(2) 0.03489(7) Uani 1 1 d . . . . .
O1 O 1.0263(3) 0.5439(3) 0.28317(15) 0.0441(8) Uani 1 1 d . . . . .
O2 O 1.0540(3) 0.3921(3) 0.18732(14) 0.0379(7) Uani 1 1 d . . . . .
O3 O 1.0907(3) 0.3073(3) 0.06248(15) 0.0478(8) Uani 1 1 d . . . . .
O4 O 0.7470(3) 0.5256(3) 0.33902(16) 0.0490(8) Uani 1 1 d . . . . .
O5 O 0.8059(3) 0.3753(3) 0.23525(14) 0.0379(7) Uani 1 1 d . . . . .
O6 O 0.7989(3) 0.2897(3) 0.11985(15) 0.0451(8) Uani 1 1 d . . . . .
O7 O 0.8377(3) 0.2299(3) 0.38281(16) 0.0487(8) Uani 1 1 d . . . . .
O8 O 1.0242(3) 0.1728(3) 0.27453(14) 0.0397(7) Uani 1 1 d . . . . .
O9 O 1.2144(3) 0.0940(3) 0.17148(17) 0.0547(9) 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 F3 1.309(6) . ?
C1 F1 1.314(6) . ?
C1 F2 1.332(6) . ?
C1 C2 1.516(6) . ?
C2 O1 1.266(5) . ?
C2 C3 1.358(6) . ?
C3 C4 1.427(6) . ?
C4 O2 1.292(5) . ?
C4 C5 1.419(6) . ?
C5 C6 1.360(6) . ?
C6 O3 1.274(6) . ?
C6 C7 1.517(7) . ?
C7 F4 1.314(7) . ?
C7 F6 1.314(6) . ?
C7 F5 1.335(7) . ?
C8 F7 1.286(6) . ?
C8 F9 1.294(6) . ?
C8 F8 1.317(6) . ?
C8 C9 1.516(7) . ?
C9 O4 1.267(5) . ?
C9 C10 1.351(6) . ?
C10 C11 1.436(6) . ?
C11 O5 1.284(5) . ?
C11 C12 1.418(6) . ?
C12 C13 1.362(6) . ?
C13 O6 1.255(5) . ?
C13 C14 1.528(7) . ?
C14 F12 1.285(7) . ?
C14 F11 1.319(7) . ?
C14 F10 1.325(8) . ?
C15 F14 1.305(6) . ?
C15 F15 1.311(7) . ?
C15 F13 1.331(7) . ?
C15 C16 1.530(8) . ?
C16 O7 1.270(6) . ?
C16 C17 1.361(7) . ?
C17 C18 1.418(7) . ?
C18 O8 1.301(5) . ?
C18 C19 1.404(7) . ?
C19 C20 1.366(7) . ?
C20 O9 1.254(6) . ?
C20 C21 1.517(7) . ?
C21 F17 1.295(7) . ?
C21 F18 1.299(7) . ?
C21 F16 1.312(7) . ?
C22 N2 1.307(6) . ?
C22 C23 1.392(7) . ?
C23 C24 1.371(7) . ?
C24 C25 1.378(8) . ?
C25 C26 1.409(6) . ?
C25 C27 1.439(7) . ?
C26 N2 1.368(5) . ?
C26 C30 1.414(6) . ?
C27 C28 1.323(8) . ?
C28 C29 1.420(7) . ?
C29 C31 1.385(7) . ?
C29 C30 1.405(6) . ?
C30 N1 1.356(5) . ?
C31 C32 1.351(7) . ?
C32 C33 1.401(6) . ?
C33 N1 1.313(6) . ?
C34 N3 1.321(6) . ?
C34 C35 1.382(7) . ?
C35 C36 1.359(8) . ?
C36 C37 1.386(8) . ?
C37 C38 1.408(7) . ?
C37 C39 1.426(7) . ?
C38 N3 1.362(5) . ?
C38 C41 1.420(7) . ?
C39 C40 1.326(9) . ?
C40 C42 1.429(8) . ?
C41 N4 1.362(6) . ?
C41 C42 1.404(6) . ?
C42 C43 1.387(8) . ?
C43 C44 1.368(9) . ?
C44 C45 1.407(7) . ?
C45 N4 1.305(6) . ?
N1 Nd1 2.610(3) . ?
N2 Nd1 2.637(4) . ?
N3 Nd2 2.642(4) . ?
N4 Nd2 2.586(4) . ?
Nd1 O4 2.294(3) . ?
Nd1 O1 2.342(3) . ?
Nd1 O8 2.371(3) . ?
Nd1 O7 2.423(3) . ?
Nd1 O5 2.496(3) . ?
Nd1 O2 2.548(3) . ?
Nd1 Nd2 3.7464(6) . ?
Nd2 O3 2.300(3) . ?
Nd2 O6 2.339(3) . ?
Nd2 O8 2.376(3) . ?
Nd2 O9 2.419(3) . ?
Nd2 O2 2.505(3) . ?
Nd2 O5 2.560(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 C1 F1 107.7(5) . . ?
F3 C1 F2 106.3(5) . . ?
F1 C1 F2 105.1(4) . . ?
F3 C1 C2 114.6(4) . . ?
F1 C1 C2 110.9(4) . . ?
F2 C1 C2 111.6(4) . . ?
O1 C2 C3 129.8(4) . . ?
O1 C2 C1 113.3(4) . . ?
C3 C2 C1 116.9(4) . . ?
C2 C3 C4 126.5(4) . . ?
O2 C4 C5 123.3(4) . . ?
O2 C4 C3 121.1(4) . . ?
C5 C4 C3 115.6(4) . . ?
C6 C5 C4 126.6(4) . . ?
O3 C6 C5 129.3(5) . . ?
O3 C6 C7 113.1(4) . . ?
C5 C6 C7 117.6(4) . . ?
F4 C7 F6 107.7(5) . . ?
F4 C7 F5 103.8(5) . . ?
F6 C7 F5 107.0(5) . . ?
F4 C7 C6 111.1(5) . . ?
F6 C7 C6 115.3(4) . . ?
F5 C7 C6 111.3(5) . . ?
F7 C8 F9 109.7(5) . . ?
F7 C8 F8 102.3(4) . . ?
F9 C8 F8 105.1(5) . . ?
F7 C8 C9 111.4(5) . . ?
F9 C8 C9 115.9(4) . . ?
F8 C8 C9 111.4(5) . . ?
O4 C9 C10 129.2(4) . . ?
O4 C9 C8 112.6(4) . . ?
C10 C9 C8 118.2(4) . . ?
C9 C10 C11 127.1(4) . . ?
O5 C11 C12 121.7(4) . . ?
O5 C11 C10 122.3(4) . . ?
C12 C11 C10 116.0(4) . . ?
C13 C12 C11 126.4(4) . . ?
O6 C13 C12 130.0(4) . . ?
O6 C13 C14 113.5(4) . . ?
C12 C13 C14 116.5(4) . . ?
F12 C14 F11 106.9(6) . . ?
F12 C14 F10 108.5(6) . . ?
F11 C14 F10 105.0(5) . . ?
F12 C14 C13 114.0(5) . . ?
F11 C14 C13 112.6(5) . . ?
F10 C14 C13 109.4(6) . . ?
F14 C15 F15 108.8(6) . . ?
F14 C15 F13 105.3(5) . . ?
F15 C15 F13 106.6(5) . . ?
F14 C15 C16 112.2(5) . . ?
F15 C15 C16 110.4(4) . . ?
F13 C15 C16 113.2(6) . . ?
O7 C16 C17 128.9(5) . . ?
O7 C16 C15 111.3(5) . . ?
C17 C16 C15 119.7(5) . . ?
C16 C17 C18 123.3(5) . . ?
O8 C18 C19 119.3(5) . . ?
O8 C18 C17 118.2(4) . . ?
C19 C18 C17 122.5(5) . . ?
C20 C19 C18 122.7(5) . . ?
O9 C20 C19 128.8(5) . . ?
O9 C20 C21 112.2(5) . . ?
C19 C20 C21 118.9(5) . . ?
F17 C21 F18 107.8(7) . . ?
F17 C21 F16 106.7(5) . . ?
F18 C21 F16 104.4(5) . . ?
F17 C21 C20 110.8(5) . . ?
F18 C21 C20 112.2(5) . . ?
F16 C21 C20 114.5(6) . . ?
N2 C22 C23 124.1(5) . . ?
C24 C23 C22 117.8(5) . . ?
C23 C24 C25 120.4(5) . . ?
C24 C25 C26 118.1(5) . . ?
C24 C25 C27 123.5(5) . . ?
C26 C25 C27 118.3(5) . . ?
N2 C26 C25 121.3(5) . . ?
N2 C26 C30 119.1(4) . . ?
C25 C26 C30 119.7(4) . . ?
C28 C27 C25 121.6(5) . . ?
C27 C28 C29 121.1(5) . . ?
C31 C29 C30 117.4(4) . . ?
C31 C29 C28 123.4(5) . . ?
C30 C29 C28 119.2(5) . . ?
N1 C30 C29 122.2(5) . . ?
N1 C30 C26 118.0(4) . . ?
C29 C30 C26 119.8(4) . . ?
C32 C31 C29 120.8(4) . . ?
C31 C32 C33 118.0(5) . . ?
N1 C33 C32 123.7(5) . . ?
N3 C34 C35 124.2(5) . . ?
C36 C35 C34 118.6(6) . . ?
C35 C36 C37 120.1(5) . . ?
C36 C37 C38 117.7(5) . . ?
C36 C37 C39 123.6(6) . . ?
C38 C37 C39 118.7(6) . . ?
N3 C38 C37 122.0(5) . . ?
N3 C38 C41 117.8(4) . . ?
C37 C38 C41 120.2(4) . . ?
C40 C39 C37 120.9(6) . . ?
C39 C40 C42 122.0(5) . . ?
N4 C41 C42 121.9(5) . . ?
N4 C41 C38 118.7(4) . . ?
C42 C41 C38 119.4(5) . . ?
C43 C42 C41 117.9(5) . . ?
C43 C42 C40 123.5(5) . . ?
C41 C42 C40 118.6(6) . . ?
C44 C43 C42 120.4(5) . . ?
C43 C44 C45 117.6(6) . . ?
N4 C45 C44 124.0(6) . . ?
C33 N1 C30 117.8(4) . . ?
C33 N1 Nd1 121.5(3) . . ?
C30 N1 Nd1 120.6(3) . . ?
C22 N2 C26 118.3(4) . . ?
C22 N2 Nd1 122.5(3) . . ?
C26 N2 Nd1 118.3(3) . . ?
C34 N3 C38 117.3(4) . . ?
C34 N3 Nd2 123.4(3) . . ?
C38 N3 Nd2 119.0(3) . . ?
C45 N4 C41 118.2(4) . . ?
C45 N4 Nd2 121.1(3) . . ?
C41 N4 Nd2 120.7(3) . . ?
O4 Nd1 O1 84.60(11) . . ?
O4 Nd1 O8 137.29(10) . . ?
O1 Nd1 O8 132.98(11) . . ?
O4 Nd1 O7 82.64(12) . . ?
O1 Nd1 O7 154.99(10) . . ?
O8 Nd1 O7 68.32(11) . . ?
O4 Nd1 O5 74.81(10) . . ?
O1 Nd1 O5 116.24(10) . . ?
O8 Nd1 O5 70.33(9) . . ?
O7 Nd1 O5 80.87(10) . . ?
O4 Nd1 O2 117.54(11) . . ?
O1 Nd1 O2 71.91(10) . . ?
O8 Nd1 O2 69.35(10) . . ?
O7 Nd1 O2 133.10(9) . . ?
O5 Nd1 O2 66.59(9) . . ?
O4 Nd1 N1 85.95(11) . . ?
O1 Nd1 N1 85.66(11) . . ?
O8 Nd1 N1 112.24(10) . . ?
O7 Nd1 N1 72.08(11) . . ?
O5 Nd1 N1 148.58(11) . . ?
O2 Nd1 N1 144.72(10) . . ?
O4 Nd1 N2 141.66(11) . . ?
O1 Nd1 N2 72.77(11) . . ?
O8 Nd1 N2 78.11(10) . . ?
O7 Nd1 N2 105.22(11) . . ?
O5 Nd1 N2 143.00(10) . . ?
O2 Nd1 N2 84.75(10) . . ?
N1 Nd1 N2 62.33(12) . . ?
O4 Nd1 Nd2 117.32(7) . . ?
O1 Nd1 Nd2 113.45(7) . . ?
O8 Nd1 Nd2 37.93(7) . . ?
O7 Nd1 Nd2 91.53(7) . . ?
O5 Nd1 Nd2 42.84(7) . . ?
O2 Nd1 Nd2 41.70(6) . . ?
N1 Nd1 Nd2 150.11(8) . . ?
N2 Nd1 Nd2 100.17(8) . . ?
O3 Nd2 O6 88.98(11) . . ?
O3 Nd2 O8 135.37(10) . . ?
O6 Nd2 O8 131.48(11) . . ?
O3 Nd2 O9 81.53(12) . . ?
O6 Nd2 O9 154.10(11) . . ?
O8 Nd2 O9 68.08(11) . . ?
O3 Nd2 O2 74.57(10) . . ?
O6 Nd2 O2 117.80(10) . . ?
O8 Nd2 O2 70.04(9) . . ?
O9 Nd2 O2 82.90(10) . . ?
O3 Nd2 O5 119.20(10) . . ?
O6 Nd2 O5 71.85(10) . . ?
O8 Nd2 O5 69.14(9) . . ?
O9 Nd2 O5 133.61(10) . . ?
O2 Nd2 O5 66.28(9) . . ?
O3 Nd2 N4 82.32(12) . . ?
O6 Nd2 N4 82.77(11) . . ?
O8 Nd2 N4 115.98(11) . . ?
O9 Nd2 N4 72.15(12) . . ?
O2 Nd2 N4 148.16(12) . . ?
O5 Nd2 N4 145.51(12) . . ?
O3 Nd2 N3 141.99(11) . . ?
O6 Nd2 N3 73.76(11) . . ?
O8 Nd2 N3 76.98(10) . . ?
O9 Nd2 N3 99.30(12) . . ?
O2 Nd2 N3 143.44(10) . . ?
O5 Nd2 N3 87.78(11) . . ?
N4 Nd2 N3 62.41(13) . . ?
O3 Nd2 Nd1 117.03(7) . . ?
O6 Nd2 Nd1 113.32(7) . . ?
O8 Nd2 Nd1 37.85(6) . . ?
O9 Nd2 Nd1 92.40(8) . . ?
O2 Nd2 Nd1 42.59(7) . . ?
O5 Nd2 Nd1 41.52(6) . . ?
N4 Nd2 Nd1 153.79(9) . . ?
N3 Nd2 Nd1 100.95(8) . . ?
C2 O1 Nd1 133.3(3) . . ?
C4 O2 Nd2 130.1(3) . . ?
C4 O2 Nd1 133.0(3) . . ?
Nd2 O2 Nd1 95.71(10) . . ?
C6 O3 Nd2 131.5(3) . . ?
C9 O4 Nd1 131.1(3) . . ?
C11 O5 Nd1 130.5(3) . . ?
C11 O5 Nd2 133.2(3) . . ?
Nd1 O5 Nd2 95.64(9) . . ?
C13 O6 Nd2 134.7(3) . . ?
C16 O7 Nd1 124.3(3) . . ?
C18 O8 Nd1 126.4(3) . . ?
C18 O8 Nd2 129.4(3) . . ?
Nd1 O8 Nd2 104.22(10) . . ?
C20 O9 Nd2 128.4(3) . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_WC130625_0m
_database_code_depnum_ccdc_archive 'CCDC 1000271'
_audit_update_record             
;
2014-04-30 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H22 Dy2 F18 N4 O9'
_chemical_formula_weight         1429.66

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.076(3)
_cell_length_b                   29.138(6)
_cell_length_c                   13.369(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.286(4)
_cell_angle_gamma                90
_cell_volume                     4700.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_F_000             2744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.287
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26591
_diffrn_reflns_av_unetI/netI     0.1421
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         25.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8418
_reflns_number_gt                4582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1586P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8418
_refine_ls_number_parameters     785
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2688
_refine_ls_wR_factor_gt          0.2112
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7717(10) 0.3270(4) 0.8068(10) 0.073(6) Uani 1 1 d D U . . .
C2 C 0.7619(14) 0.2745(6) 0.8050(14) 0.051(4) Uani 1 1 d . U . . .
C3 C 0.7926(16) 0.2518(6) 0.8897(14) 0.063(5) Uani 1 1 d . . . . .
H3 H 0.8159 0.2687 0.9456 0.076 Uiso 1 1 calc R U . . .
C4 C 0.7910(12) 0.2032(6) 0.8973(13) 0.047(4) Uani 1 1 d . . . . .
C5 C 0.8159(17) 0.1842(7) 0.9961(14) 0.067(6) Uani 1 1 d . . . . .
H5 H 0.7988 0.2021 1.0509 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8606(13) 0.1435(6) 1.0144(14) 0.053(4) Uani 1 1 d . . . . .
C7 C 0.8874(15) 0.1290(7) 1.1213(13) 0.057(5) Uani 1 1 d . U . . .
C8 C 1.0870(11) 0.0165(5) 0.6745(9) 0.074(6) Uani 1 1 d D U . . .
C9 C 1.0138(13) 0.0580(7) 0.6850(15) 0.060(5) Uani 1 1 d . . . . .
C10 C 1.0043(14) 0.0855(6) 0.6019(13) 0.055(5) Uani 1 1 d . . . . .
H10 H 1.0393 0.0762 0.5445 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9428(13) 0.1280(5) 0.5983(13) 0.046(4) Uani 1 1 d . . . . .
C12 C 0.9643(13) 0.1590(6) 0.5201(14) 0.056(5) Uani 1 1 d . . . . .
H12 H 1.0097 0.1492 0.4697 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9236(14) 0.2014(6) 0.5144(13) 0.050(4) Uani 1 1 d . . . . .
C14 C 0.9614(17) 0.2317(8) 0.4279(17) 0.072(5) Uani 1 1 d . U . . .
C15 C 0.3340(17) 0.1799(8) 0.6730(18) 0.072(6) Uani 1 1 d . U . . .
C16 C 0.4514(15) 0.1621(7) 0.6677(13) 0.058(5) Uani 1 1 d . . . . .
C17 C 0.4657(15) 0.1166(7) 0.6534(16) 0.067(5) Uani 1 1 d . . . . .
H17 H 0.4042 0.0994 0.6322 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5655(13) 0.0939(6) 0.6681(12) 0.050(4) Uani 1 1 d . . . . .
C19 C 0.5724(14) 0.0457(7) 0.6536(13) 0.058(5) Uani 1 1 d . . . . .
H19 H 0.5080 0.0301 0.6337 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6688(19) 0.0205(6) 0.6670(15) 0.063(5) Uani 1 1 d . . . . .
C21 C 0.6608(11) -0.0301(5) 0.6316(11) 0.076(6) Uani 1 1 d D U . . .
C22 C 0.5593(13) 0.1233(7) 0.9146(13) 0.057(5) Uani 1 1 d . . . . .
H22 H 0.5646 0.1469 0.8682 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4706(15) 0.1257(7) 0.9787(14) 0.063(5) Uani 1 1 d . . . . .
H23 H 0.4172 0.1487 0.9735 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4678(14) 0.0916(6) 1.0500(13) 0.053(5) Uani 1 1 d . . . . .
H24 H 0.4117 0.0918 1.0957 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5477(13) 0.0565(6) 1.0553(13) 0.051(4) Uani 1 1 d . . . . .
C26 C 0.6296(13) 0.0578(6) 0.9859(12) 0.046(4) Uani 1 1 d . . . . .
C27 C 0.5461(16) 0.0213(6) 1.1281(13) 0.059(5) Uani 1 1 d . . . . .
H27 H 0.4916 0.0210 1.1753 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6244(17) -0.0120(6) 1.1284(13) 0.063(5) Uani 1 1 d . . . . .
H28 H 0.6211 -0.0355 1.1751 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7120(14) -0.0122(6) 1.0597(13) 0.051(4) Uani 1 1 d . . . . .
C30 C 0.7114(12) 0.0215(5) 0.9853(12) 0.041(4) Uani 1 1 d . . . . .
C31 C 0.7933(18) -0.0461(7) 1.0608(16) 0.074(6) Uani 1 1 d . . . . .
H31 H 0.7943 -0.0695 1.1080 0.089 Uiso 1 1 calc R U . . .
C32 C 0.8726(17) -0.0435(7) 0.989(2) 0.085(7) Uani 1 1 d . . . . .
H32 H 0.9285 -0.0654 0.9874 0.102 Uiso 1 1 calc R U . . .
C33 C 0.8688(18) -0.0092(6) 0.9201(17) 0.079(7) Uani 1 1 d . . . . .
H33 H 0.9246 -0.0075 0.8742 0.095 Uiso 1 1 calc R U . . .
C34 C 0.7054(13) 0.1080(6) 0.4703(12) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.7365 0.0913 0.5237 0.060 Uiso 1 1 calc R U . . .
C35 C 0.6895(17) 0.0854(7) 0.3765(15) 0.071(6) Uani 1 1 d . . . . .
H35 H 0.7053 0.0543 0.3711 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6530(18) 0.1082(8) 0.2984(16) 0.076(6) Uani 1 1 d . . . . .
H36 H 0.6435 0.0937 0.2366 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6271(15) 0.1566(8) 0.3088(13) 0.063(5) Uani 1 1 d . . . . .
C38 C 0.6432(14) 0.1755(7) 0.4040(12) 0.054(4) Uani 1 1 d . . . . .
C39 C 0.5942(19) 0.1837(10) 0.2249(14) 0.083(7) Uani 1 1 d . . . . .
H39 H 0.5877 0.1709 0.1612 0.099 Uiso 1 1 calc R U . . .
C40 C 0.5721(17) 0.2294(10) 0.2400(17) 0.087(8) Uani 1 1 d . . . . .
H40 H 0.5464 0.2471 0.1860 0.105 Uiso 1 1 calc R U . . .
C41 C 0.5871(13) 0.2502(8) 0.3340(13) 0.062(5) Uani 1 1 d . . . . .
C42 C 0.6194(13) 0.2223(7) 0.4161(14) 0.060(5) Uani 1 1 d . . . . .
C43 C 0.5744(16) 0.2975(8) 0.3456(16) 0.077(7) Uani 1 1 d . . . . .
H43 H 0.5533 0.3164 0.2923 0.092 Uiso 1 1 calc R U . . .
C44 C 0.5952(18) 0.3144(8) 0.4410(18) 0.082(7) Uani 1 1 d . . . . .
H44 H 0.5928 0.3458 0.4527 0.099 Uiso 1 1 calc R U . . .
C45 C 0.6187(13) 0.2854(6) 0.5163(14) 0.055(4) Uani 1 1 d . . . . .
H45 H 0.6253 0.2984 0.5799 0.066 Uiso 1 1 calc R U . . .
Dy1 Dy 0.80402(6) 0.09262(3) 0.80246(6) 0.0424(3) Uani 1 1 d . . . . .
Dy2 Dy 0.71315(6) 0.19049(3) 0.64979(6) 0.0431(3) Uani 1 1 d . . . . .
F1 F 0.8617(15) 0.3391(7) 0.8615(17) 0.097(8) Uani 0.592(14) 1 d D U P A 1
F2 F 0.6871(15) 0.3489(8) 0.843(2) 0.119(9) Uani 0.592(14) 1 d D U P A 1
F3 F 0.786(2) 0.3431(8) 0.7154(11) 0.112(9) Uani 0.592(14) 1 d D U P A 1
F4 F 0.9987(10) 0.1228(5) 1.1361(10) 0.094(4) Uani 1 1 d . U . . .
F5 F 0.8424(12) 0.0905(4) 1.1465(10) 0.094(4) Uani 1 1 d . U . . .
F6 F 0.8612(11) 0.1598(4) 1.1880(9) 0.094(4) Uani 1 1 d . U . . .
F7 F 1.0840(19) -0.0129(7) 0.7495(12) 0.098(6) Uani 0.592(14) 1 d D U P A 1
F8 F 1.1929(12) 0.0325(7) 0.6795(18) 0.104(6) Uani 0.592(14) 1 d D U P A 1
F9 F 1.0776(17) -0.0063(7) 0.5897(11) 0.087(6) Uani 0.592(14) 1 d D U P A 1
F10 F 1.0283(14) 0.2640(5) 0.4673(12) 0.124(5) Uani 1 1 d . U . . .
F11 F 0.8776(13) 0.2566(6) 0.3897(13) 0.135(6) Uani 1 1 d . U . . .
F12 F 1.0134(11) 0.2113(5) 0.3581(9) 0.100(4) Uani 1 1 d . U . . .
F13 F 0.2929(11) 0.1712(5) 0.7575(12) 0.116(5) Uani 1 1 d . U . . .
F14 F 0.2653(11) 0.1614(6) 0.6052(13) 0.127(6) Uani 1 1 d . U . . .
F15 F 0.3216(11) 0.2235(5) 0.6603(13) 0.119(5) Uani 1 1 d . U . . .
F16 F 0.673(2) -0.0569(7) 0.7118(12) 0.095(7) Uani 0.592(14) 1 d D U P A 1
F17 F 0.7438(16) -0.0399(8) 0.5736(16) 0.091(7) Uani 0.592(14) 1 d D U P A 1
F18 F 0.5680(14) -0.0426(8) 0.5833(19) 0.104(9) Uani 0.592(14) 1 d D U P A 1
F1' F 0.792(3) 0.3455(9) 0.8963(13) 0.095(11) Uani 0.408(14) 1 d D U P A 2
F2' F 0.6785(14) 0.3462(8) 0.771(2) 0.062(8) Uani 0.408(14) 1 d D U P A 2
F3' F 0.8514(17) 0.3406(10) 0.748(2) 0.076(9) Uani 0.408(14) 1 d D U P A 2
F7' F 1.172(2) 0.0098(12) 0.7377(19) 0.110(8) Uani 0.408(14) 1 d D U P A 2
F8' F 1.123(2) 0.0097(11) 0.5828(12) 0.083(7) Uani 0.408(14) 1 d D U P A 2
F9' F 1.017(2) -0.0189(8) 0.689(2) 0.101(7) Uani 0.408(14) 1 d D U P A 2
F16' F 0.736(3) -0.0557(14) 0.680(3) 0.16(2) Uani 0.408(14) 1 d D U P A 2
F17' F 0.684(3) -0.0323(13) 0.5350(14) 0.116(14) Uani 0.408(14) 1 d D U P A 2
F18' F 0.5640(17) -0.0508(11) 0.641(3) 0.094(12) Uani 0.408(14) 1 d D U P A 2
N1 N 0.6356(10) 0.0915(4) 0.9130(11) 0.048(3) Uani 1 1 d . . . . .
N2 N 0.7884(12) 0.0223(4) 0.9156(12) 0.056(4) Uani 1 1 d . . . . .
N3 N 0.6789(11) 0.1507(5) 0.4857(11) 0.052(4) Uani 1 1 d . . . . .
N4 N 0.6335(11) 0.2411(5) 0.5112(11) 0.053(4) Uani 1 1 d . . . . .
O1 O 0.7241(11) 0.2597(4) 0.7206(9) 0.062(3) Uani 1 1 d . . . . .
O2 O 0.7736(9) 0.1749(4) 0.8209(9) 0.050(3) Uani 1 1 d . . . . .
O3 O 0.8872(9) 0.1111(4) 0.9502(9) 0.054(3) Uani 1 1 d . . . . .
O4 O 0.8584(9) 0.2210(4) 0.5700(9) 0.060(3) Uani 1 1 d . . . . .
O5 O 0.8674(8) 0.1358(3) 0.6624(8) 0.044(3) Uani 1 1 d . . . . .
O6 O 0.9708(9) 0.0633(4) 0.7676(9) 0.057(3) Uani 1 1 d . . . . .
O7 O 0.5260(11) 0.1923(4) 0.6803(9) 0.058(3) Uani 1 1 d . . . . .
O8 O 0.6540(9) 0.1155(4) 0.6968(8) 0.045(3) Uani 1 1 d . . . . .
O9 O 0.7567(11) 0.0328(4) 0.6962(10) 0.065(4) 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 F2 1.315(9) . ?
C1 F3' 1.324(10) . ?
C1 F1' 1.327(10) . ?
C1 F3 1.327(10) . ?
C1 F2' 1.331(10) . ?
C1 F1 1.332(9) . ?
C1 C2 1.53(2) . ?
C2 O1 1.28(2) . ?
C2 C3 1.35(2) . ?
C3 C4 1.42(2) . ?
C4 O2 1.32(2) . ?
C4 C5 1.45(2) . ?
C5 C6 1.32(2) . ?
C6 O3 1.32(2) . ?
C6 C7 1.51(2) . ?
C7 F5 1.30(2) . ?
C7 F6 1.31(2) . ?
C7 F4 1.36(2) . ?
C8 F9 1.314(10) . ?
C8 F7' 1.318(10) . ?
C8 F7 1.321(9) . ?
C8 F8' 1.331(10) . ?
C8 F9' 1.350(10) . ?
C8 F8 1.361(9) . ?
C8 C9 1.51(2) . ?
C9 O6 1.25(2) . ?
C9 C10 1.37(3) . ?
C10 C11 1.44(2) . ?
C11 O5 1.295(18) . ?
C11 C12 1.41(2) . ?
C12 C13 1.33(2) . ?
C13 O4 1.24(2) . ?
C13 C14 1.54(3) . ?
C14 F12 1.29(2) . ?
C14 F11 1.33(2) . ?
C14 F10 1.33(2) . ?
C15 F13 1.28(2) . ?
C15 F15 1.29(2) . ?
C15 F14 1.32(2) . ?
C15 C16 1.51(3) . ?
C16 O7 1.27(2) . ?
C16 C17 1.35(3) . ?
C17 C18 1.38(2) . ?
C18 O8 1.286(18) . ?
C18 C19 1.42(2) . ?
C19 C20 1.38(3) . ?
C20 O9 1.17(2) . ?
C20 C21 1.55(2) . ?
C21 F17 1.323(10) . ?
C21 F18 1.323(10) . ?
C21 F18' 1.325(10) . ?
C21 F16' 1.326(10) . ?
C21 F16 1.330(10) . ?
C21 F17' 1.333(10) . ?
C22 N1 1.31(2) . ?
C22 C23 1.40(2) . ?
C23 C24 1.38(3) . ?
C24 C25 1.41(2) . ?
C25 C26 1.38(2) . ?
C25 C27 1.42(2) . ?
C26 N1 1.39(2) . ?
C26 C30 1.45(2) . ?
C27 C28 1.35(2) . ?
C28 C29 1.43(2) . ?
C29 C31 1.39(3) . ?
C29 C30 1.40(2) . ?
C30 N2 1.34(2) . ?
C31 C32 1.39(3) . ?
C32 C33 1.36(3) . ?
C33 N2 1.34(2) . ?
C34 N3 1.30(2) . ?
C34 C35 1.42(2) . ?
C35 C36 1.30(3) . ?
C36 C37 1.45(3) . ?
C37 C38 1.39(2) . ?
C37 C39 1.42(3) . ?
C38 N3 1.37(2) . ?
C38 C42 1.41(3) . ?
C39 C40 1.37(3) . ?
C40 C41 1.40(3) . ?
C41 C43 1.40(3) . ?
C41 C42 1.41(2) . ?
C42 N4 1.39(2) . ?
C43 C44 1.38(3) . ?
C44 C45 1.34(3) . ?
C45 N4 1.31(2) . ?
Dy1 O3 2.245(12) . ?
Dy1 O6 2.253(11) . ?
Dy1 O9 2.306(13) . ?
Dy1 O8 2.349(11) . ?
Dy1 O5 2.406(10) . ?
Dy1 O2 2.441(11) . ?
Dy1 N2 2.558(14) . ?
Dy1 N1 2.562(14) . ?
Dy2 O1 2.229(12) . ?
Dy2 O4 2.271(12) . ?
Dy2 O7 2.313(13) . ?
Dy2 O8 2.390(10) . ?
Dy2 O2 2.415(11) . ?
Dy2 O5 2.452(10) . ?
Dy2 N3 2.501(15) . ?
Dy2 N4 2.528(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
F3' C1 F1' 107.5(10) . . ?
F2 C1 F3 107.6(10) . . ?
F3' C1 F2' 106.4(10) . . ?
F1' C1 F2' 106.1(10) . . ?
F2 C1 F1 107.2(10) . . ?
F3 C1 F1 106.1(10) . . ?
F2 C1 C2 115.4(15) . . ?
F3' C1 C2 110.3(16) . . ?
F1' C1 C2 115.6(16) . . ?
F3 C1 C2 110.5(15) . . ?
F2' C1 C2 110.4(14) . . ?
F1 C1 C2 109.5(13) . . ?
O1 C2 C3 130.8(17) . . ?
O1 C2 C1 112.1(13) . . ?
C3 C2 C1 117.2(16) . . ?
C2 C3 C4 122.9(18) . . ?
O2 C4 C3 124.7(17) . . ?
O2 C4 C5 119.0(16) . . ?
C3 C4 C5 116.3(16) . . ?
C6 C5 C4 125.4(17) . . ?
C5 C6 O3 128.8(17) . . ?
C5 C6 C7 119.8(17) . . ?
O3 C6 C7 111.3(16) . . ?
F5 C7 F6 107.4(16) . . ?
F5 C7 F4 105.6(16) . . ?
F6 C7 F4 104.8(15) . . ?
F5 C7 C6 114.3(15) . . ?
F6 C7 C6 113.7(17) . . ?
F4 C7 C6 110.4(15) . . ?
F9 C8 F7 108.9(10) . . ?
F7' C8 F8' 107.0(10) . . ?
F7' C8 F9' 105.7(10) . . ?
F8' C8 F9' 104.3(10) . . ?
F9 C8 F8 105.3(10) . . ?
F7 C8 F8 103.8(9) . . ?
F9 C8 C9 117.1(15) . . ?
F7' C8 C9 120.2(17) . . ?
F7 C8 C9 114.6(14) . . ?
F8' C8 C9 114.8(17) . . ?
F9' C8 C9 103.2(16) . . ?
F8 C8 C9 105.9(14) . . ?
O6 C9 C10 128.4(16) . . ?
O6 C9 C8 116.6(17) . . ?
C10 C9 C8 115.0(15) . . ?
C9 C10 C11 123.6(16) . . ?
O5 C11 C12 122.2(14) . . ?
O5 C11 C10 120.1(15) . . ?
C12 C11 C10 117.6(15) . . ?
C13 C12 C11 123.8(16) . . ?
O4 C13 C12 129.4(16) . . ?
O4 C13 C14 113.5(16) . . ?
C12 C13 C14 117.1(17) . . ?
F12 C14 F11 111(2) . . ?
F12 C14 F10 107.9(17) . . ?
F11 C14 F10 102(2) . . ?
F12 C14 C13 116.5(19) . . ?
F11 C14 C13 110.9(16) . . ?
F10 C14 C13 107.5(18) . . ?
F13 C15 F15 105.3(19) . . ?
F13 C15 F14 105.7(19) . . ?
F15 C15 F14 104.1(19) . . ?
F13 C15 C16 111.8(18) . . ?
F15 C15 C16 115.8(19) . . ?
F14 C15 C16 113.2(19) . . ?
O7 C16 C17 127.4(16) . . ?
O7 C16 C15 114.7(17) . . ?
C17 C16 C15 117.9(19) . . ?
C16 C17 C18 124.4(17) . . ?
O8 C18 C17 121.1(16) . . ?
O8 C18 C19 118.3(16) . . ?
C17 C18 C19 120.6(16) . . ?
C20 C19 C18 124.1(16) . . ?
O9 C20 C19 128.9(18) . . ?
O9 C20 C21 115.8(18) . . ?
C19 C20 C21 115.1(18) . . ?
F17 C21 F18 107.6(10) . . ?
F18' C21 F16' 107.1(11) . . ?
F17 C21 F16 106.5(10) . . ?
F18 C21 F16 107.3(10) . . ?
F18' C21 F17' 106.5(10) . . ?
F16' C21 F17' 106.3(11) . . ?
F17 C21 C20 110.2(14) . . ?
F18 C21 C20 116.8(16) . . ?
F18' C21 C20 116.6(19) . . ?
F16' C21 C20 111(2) . . ?
F16 C21 C20 108.0(15) . . ?
F17' C21 C20 109.2(19) . . ?
N1 C22 C23 127.0(18) . . ?
C24 C23 C22 115.3(17) . . ?
C23 C24 C25 121.5(16) . . ?
C26 C25 C24 117.0(16) . . ?
C26 C25 C27 120.8(17) . . ?
C24 C25 C27 122.2(17) . . ?
C25 C26 N1 123.4(16) . . ?
C25 C26 C30 119.3(15) . . ?
N1 C26 C30 117.3(14) . . ?
C28 C27 C25 119.5(17) . . ?
C27 C28 C29 122.4(16) . . ?
C31 C29 C30 119.3(17) . . ?
C31 C29 C28 122.4(17) . . ?
C30 C29 C28 118.2(16) . . ?
N2 C30 C29 121.5(15) . . ?
N2 C30 C26 118.8(14) . . ?
C29 C30 C26 119.6(15) . . ?
C32 C31 C29 117.4(18) . . ?
C33 C32 C31 120.2(19) . . ?
N2 C33 C32 123(2) . . ?
N3 C34 C35 123.7(18) . . ?
C36 C35 C34 120(2) . . ?
C35 C36 C37 119.1(19) . . ?
C38 C37 C39 122(2) . . ?
C38 C37 C36 116.6(18) . . ?
C39 C37 C36 121.4(19) . . ?
N3 C38 C37 123.4(19) . . ?
N3 C38 C42 118.8(16) . . ?
C37 C38 C42 117.8(18) . . ?
C40 C39 C37 118(2) . . ?
C39 C40 C41 122(2) . . ?
C43 C41 C40 121(2) . . ?
C43 C41 C42 121(2) . . ?
C40 C41 C42 118(2) . . ?
N4 C42 C38 118.0(16) . . ?
N4 C42 C41 120.5(19) . . ?
C38 C42 C41 121.4(19) . . ?
C44 C43 C41 116.0(17) . . ?
C45 C44 C43 120(2) . . ?
N4 C45 C44 128(2) . . ?
O3 Dy1 O6 84.3(4) . . ?
O3 Dy1 O9 144.5(4) . . ?
O6 Dy1 O9 77.7(5) . . ?
O3 Dy1 O8 140.2(4) . . ?
O6 Dy1 O8 131.1(4) . . ?
O9 Dy1 O8 71.2(4) . . ?
O3 Dy1 O5 114.5(4) . . ?
O6 Dy1 O5 73.9(4) . . ?
O9 Dy1 O5 89.7(4) . . ?
O8 Dy1 O5 69.2(3) . . ?
O3 Dy1 O2 74.9(4) . . ?
O6 Dy1 O2 122.2(4) . . ?
O9 Dy1 O2 140.4(4) . . ?
O8 Dy1 O2 70.5(4) . . ?
O5 Dy1 O2 67.6(4) . . ?
O3 Dy1 N2 73.3(4) . . ?
O6 Dy1 N2 84.6(4) . . ?
O9 Dy1 N2 74.7(5) . . ?
O8 Dy1 N2 120.6(4) . . ?
O5 Dy1 N2 155.8(4) . . ?
O2 Dy1 N2 135.4(4) . . ?
O3 Dy1 N1 80.4(4) . . ?
O6 Dy1 N1 148.3(4) . . ?
O9 Dy1 N1 99.4(5) . . ?
O8 Dy1 N1 74.9(4) . . ?
O5 Dy1 N1 137.7(4) . . ?
O2 Dy1 N1 80.1(4) . . ?
N2 Dy1 N1 64.5(4) . . ?
O1 Dy2 O4 79.1(4) . . ?
O1 Dy2 O7 86.9(5) . . ?
O4 Dy2 O7 148.5(4) . . ?
O1 Dy2 O8 136.8(4) . . ?
O4 Dy2 O8 136.6(4) . . ?
O7 Dy2 O8 70.8(4) . . ?
O1 Dy2 O2 75.9(4) . . ?
O4 Dy2 O2 108.0(4) . . ?
O7 Dy2 O2 95.6(4) . . ?
O8 Dy2 O2 70.2(4) . . ?
O1 Dy2 O5 121.8(4) . . ?
O4 Dy2 O5 71.8(4) . . ?
O7 Dy2 O5 138.4(4) . . ?
O8 Dy2 O5 67.8(3) . . ?
O2 Dy2 O5 67.2(4) . . ?
O1 Dy2 N3 142.8(5) . . ?
O4 Dy2 N3 82.7(4) . . ?
O7 Dy2 N3 92.1(4) . . ?
O8 Dy2 N3 76.4(4) . . ?
O2 Dy2 N3 140.9(4) . . ?
O5 Dy2 N3 81.8(4) . . ?
O1 Dy2 N4 78.4(5) . . ?
O4 Dy2 N4 72.9(4) . . ?
O7 Dy2 N4 76.7(4) . . ?
O8 Dy2 N4 128.1(4) . . ?
O2 Dy2 N4 153.5(4) . . ?
O5 Dy2 N4 134.1(4) . . ?
N3 Dy2 N4 65.4(5) . . ?
C22 N1 C26 115.7(15) . . ?
C22 N1 Dy1 125.2(12) . . ?
C26 N1 Dy1 118.7(10) . . ?
C33 N2 C30 118.6(16) . . ?
C33 N2 Dy1 120.4(12) . . ?
C30 N2 Dy1 119.6(10) . . ?
C34 N3 C38 116.8(16) . . ?
C34 N3 Dy2 123.3(12) . . ?
C38 N3 Dy2 119.4(12) . . ?
C45 N4 C42 115.2(16) . . ?
C45 N4 Dy2 125.9(12) . . ?
C42 N4 Dy2 118.1(11) . . ?
C2 O1 Dy2 134.0(11) . . ?
C4 O2 Dy2 130.3(11) . . ?
C4 O2 Dy1 132.1(11) . . ?
Dy2 O2 Dy1 97.5(4) . . ?
C6 O3 Dy1 129.1(10) . . ?
C13 O4 Dy2 128.3(11) . . ?
C11 O5 Dy1 132.6(10) . . ?
C11 O5 Dy2 128.3(10) . . ?
Dy1 O5 Dy2 97.4(3) . . ?
C9 O6 Dy1 129.5(11) . . ?
C16 O7 Dy2 130.9(11) . . ?
C18 O8 Dy1 130.6(11) . . ?
C18 O8 Dy2 128.6(11) . . ?
Dy1 O8 Dy2 100.7(4) . . ?
C20 O9 Dy1 129.4(13) . . ?

_refine_diff_density_max         3.968
_refine_diff_density_min         -2.814
_refine_diff_density_rms         0.282

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_WC130709_0m
_database_code_depnum_ccdc_archive 'CCDC 1000272'
_audit_update_record             
;
2014-04-30 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H22 F18 N4 O9 Yb2'
_chemical_formula_weight         1450.74

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.0714(6)
_cell_length_b                   29.1600(14)
_cell_length_c                   13.3336(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.2480(10)
_cell_angle_gamma                90
_cell_volume                     4689.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.096
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29005
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         26.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9214
_reflns_number_gt                7407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0259P)²+2.5900P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9214
_refine_ls_number_parameters     785
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5818(5) 0.01594(19) 0.6787(4) 0.0769(19) Uani 1 1 d D . . . .
C2 C 0.5095(4) 0.05793(17) 0.6873(4) 0.0498(12) Uani 1 1 d . . . . .
C3 C 0.5034(4) 0.08607(17) 0.6059(4) 0.0515(13) Uani 1 1 d . . . . .
H3 H 0.5436 0.0779 0.5506 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4394(4) 0.12730(15) 0.5994(3) 0.0412(11) Uani 1 1 d . . . . .
C5 C 0.4624(4) 0.15796(16) 0.5209(3) 0.0482(12) Uani 1 1 d . . . . .
H5 H 0.5082 0.1481 0.4708 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4208(4) 0.20125(16) 0.5152(3) 0.0438(11) Uani 1 1 d . . . . .
C7 C 0.4586(5) 0.2333(2) 0.4328(5) 0.0678(16) Uani 1 1 d . . . . .
C8 C 0.2665(4) 0.32640(16) 0.8032(4) 0.0609(15) Uani 1 1 d D . . . .
C9 C 0.2567(4) 0.27375(14) 0.8018(4) 0.0442(11) Uani 1 1 d . . . . .
C10 C 0.2844(4) 0.25038(16) 0.8863(4) 0.0484(12) Uani 1 1 d . . . . .
H10 H 0.3032 0.2675 0.9433 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2874(4) 0.20189(14) 0.8957(3) 0.0383(10) Uani 1 1 d . . . . .
C12 C 0.3125(4) 0.18348(15) 0.9943(3) 0.0445(11) Uani 1 1 d . . . . .
H12 H 0.2965 0.2015 1.0495 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3576(4) 0.14186(15) 1.0114(3) 0.0409(11) Uani 1 1 d . . . . .
C14 C 0.3884(5) 0.12844(18) 1.1195(4) 0.0549(13) Uani 1 1 d . . . . .
C15 C -0.1646(4) 0.1820(2) 0.6704(4) 0.0601(14) Uani 1 1 d . . . . .
C16 C -0.0470(4) 0.16375(17) 0.6664(3) 0.0446(11) Uani 1 1 d . . . . .
C17 C -0.0354(4) 0.11709(16) 0.6529(4) 0.0482(12) Uani 1 1 d . . . . .
H17 H -0.0975 0.1003 0.6315 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0650(4) 0.09356(15) 0.6698(3) 0.0412(11) Uani 1 1 d . . . . .
C19 C 0.0688(4) 0.04547(15) 0.6550(3) 0.0464(12) Uani 1 1 d . . . . .
H19 H 0.0033 0.0303 0.6371 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1641(4) 0.02041(15) 0.6658(3) 0.0447(11) Uani 1 1 d . . . . .
C21 C 0.1625(4) -0.02974(16) 0.6316(4) 0.0651(15) Uani 1 1 d D . . . .
C22 C 0.2050(4) 0.10559(16) 0.4753(4) 0.0460(12) Uani 1 1 d . . . . .
H22 H 0.2317 0.0889 0.5306 0.055 Uiso 1 1 calc R U . . .
C23 C 0.1928(5) 0.08288(19) 0.3830(4) 0.0597(14) Uani 1 1 d . . . . .
H23 H 0.2100 0.0519 0.3774 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1554(5) 0.1070(2) 0.3029(4) 0.0688(17) Uani 1 1 d . . . . .
H24 H 0.1466 0.0924 0.2411 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1295(4) 0.1535(2) 0.3107(4) 0.0560(13) Uani 1 1 d . . . . .
C26 C 0.1431(4) 0.17365(16) 0.4072(3) 0.0431(11) Uani 1 1 d . . . . .
C27 C 0.0938(5) 0.1823(2) 0.2283(4) 0.0759(19) Uani 1 1 d . . . . .
H27 H 0.0846 0.1694 0.1648 0.091 Uiso 1 1 calc R U . . .
C28 C 0.0735(5) 0.2263(2) 0.2393(4) 0.0762(18) Uani 1 1 d . . . . .
H28 H 0.0498 0.2436 0.1838 0.091 Uiso 1 1 calc R U . . .
C29 C 0.0871(4) 0.24792(19) 0.3346(4) 0.0538(13) Uani 1 1 d . . . . .
C30 C 0.1197(4) 0.22156(16) 0.4196(3) 0.0437(11) Uani 1 1 d . . . . .
C31 C 0.0725(4) 0.2949(2) 0.3493(4) 0.0652(16) Uani 1 1 d . . . . .
H31 H 0.0518 0.3136 0.2954 0.078 Uiso 1 1 calc R U . . .
C32 C 0.0882(5) 0.31308(19) 0.4420(4) 0.0671(16) Uani 1 1 d . . . . .
H32 H 0.0794 0.3444 0.4523 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1176(4) 0.28444(17) 0.5215(4) 0.0567(14) Uani 1 1 d . . . . .
H33 H 0.1271 0.2975 0.5850 0.068 Uiso 1 1 calc R U . . .
C34 C 0.0582(4) 0.12429(15) 0.9107(3) 0.0416(11) Uani 1 1 d . . . . .
H34 H 0.0614 0.1472 0.8624 0.050 Uiso 1 1 calc R U . . .
C35 C -0.0268(4) 0.12604(17) 0.9774(4) 0.0507(12) Uani 1 1 d . . . . .
H35 H -0.0788 0.1496 0.9732 0.061 Uiso 1 1 calc R U . . .
C36 C -0.0337(4) 0.09321(17) 1.0488(4) 0.0502(12) Uani 1 1 d . . . . .
H36 H -0.0905 0.0939 1.0940 0.060 Uiso 1 1 calc R U . . .
C37 C 0.0461(4) 0.05813(16) 1.0539(3) 0.0425(11) Uani 1 1 d . . . . .
C38 C 0.1287(4) 0.05845(14) 0.9830(3) 0.0367(10) Uani 1 1 d . . . . .
C39 C 0.2110(4) 0.02296(14) 0.9846(3) 0.0396(10) Uani 1 1 d . . . . .
C40 C 0.0447(4) 0.02178(17) 1.1262(3) 0.0528(13) Uani 1 1 d . . . . .
H40 H -0.0110 0.0209 1.1724 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1225(5) -0.01100(17) 1.1282(4) 0.0530(13) Uani 1 1 d . . . . .
H41 H 0.1209 -0.0338 1.1769 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2076(4) -0.01160(15) 1.0574(3) 0.0442(11) Uani 1 1 d . . . . .
C43 C 0.2910(5) -0.04495(17) 1.0580(4) 0.0624(15) Uani 1 1 d . . . . .
H43 H 0.2928 -0.0680 1.1062 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3694(5) -0.04349(19) 0.9877(5) 0.0726(17) Uani 1 1 d . . . . .
H44 H 0.4248 -0.0656 0.9870 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3659(4) -0.00860(15) 0.9170(4) 0.0589(14) Uani 1 1 d . . . . .
H45 H 0.4203 -0.0080 0.8695 0.071 Uiso 1 1 calc R U . . .
F1 F 0.5755(10) -0.0052(4) 0.5943(6) 0.092(4) Uani 0.588(10) 1 d D U P A 1
F2 F 0.5817(9) -0.0116(3) 0.7537(6) 0.103(4) Uani 0.588(10) 1 d D U P A 1
F3 F 0.6935(5) 0.0319(3) 0.6851(8) 0.109(3) Uani 0.588(10) 1 d D U P A 1
F4 F 0.5306(4) 0.26392(13) 0.4708(3) 0.1122(15) Uani 1 1 d . U . . .
F5 F 0.5096(3) 0.21233(12) 0.3604(3) 0.0925(12) Uani 1 1 d . U . . .
F6 F 0.3778(4) 0.25731(16) 0.3943(3) 0.1329(19) Uani 1 1 d . U . . .
F7 F 0.3003(10) 0.3408(3) 0.7137(5) 0.101(4) Uani 0.588(10) 1 d D U P A 1
F8 F 0.1771(6) 0.3475(3) 0.8213(12) 0.121(4) Uani 0.588(10) 1 d D U P A 1
F9 F 0.3475(8) 0.3408(2) 0.8663(7) 0.091(3) Uani 0.588(10) 1 d D U P A 1
F10 F 0.3603(3) 0.15872(12) 1.1871(2) 0.0861(11) Uani 1 1 d . U . . .
F11 F 0.4971(3) 0.12246(14) 1.1319(2) 0.0907(11) Uani 1 1 d . U . . .
F12 F 0.3423(4) 0.08913(12) 1.1429(3) 0.0983(13) Uani 1 1 d . U . . .
F13 F -0.1721(3) 0.22621(13) 0.6607(3) 0.1121(15) Uani 1 1 d . U . . .
F14 F -0.2311(3) 0.16428(17) 0.6014(4) 0.1330(18) Uani 1 1 d . U . . .
F15 F -0.2066(3) 0.17272(15) 0.7571(3) 0.1065(14) Uani 1 1 d . U . . .
F16 F 0.2456(8) -0.0410(4) 0.5755(9) 0.106(4) Uani 0.588(10) 1 d D U P A 1
F17 F 0.0701(7) -0.0431(5) 0.5835(9) 0.106(4) Uani 0.588(10) 1 d D U P A 1
F18 F 0.1731(10) -0.0563(3) 0.7129(6) 0.101(3) Uani 0.588(10) 1 d D U P A 1
F1' F 0.5088(9) -0.0221(3) 0.6882(13) 0.118(5) Uani 0.412(10) 1 d D U P A 2
F2' F 0.6575(12) 0.0078(5) 0.7432(10) 0.124(7) Uani 0.412(10) 1 d D U P A 2
F3' F 0.6177(14) 0.0081(6) 0.5875(7) 0.094(6) Uani 0.412(10) 1 d D U P A 2
F7' F 0.1785(9) 0.3444(4) 0.7545(10) 0.078(4) Uani 0.412(10) 1 d D U P A 2
F8' F 0.2612(17) 0.3435(3) 0.8956(5) 0.108(5) Uani 0.412(10) 1 d D U P A 2
F9' F 0.3529(9) 0.3409(5) 0.7605(15) 0.123(6) Uani 0.412(10) 1 d D U P A 2
F16' F 0.1940(14) -0.0303(5) 0.5372(8) 0.103(5) Uani 0.412(10) 1 d D U P A 2
F17' F 0.0626(8) -0.0477(6) 0.6312(12) 0.091(5) Uani 0.412(10) 1 d D U P A 2
F18' F 0.2294(13) -0.0563(5) 0.6844(12) 0.119(6) Uani 0.412(10) 1 d D U P A 2
N1 N 0.1332(3) 0.23944(13) 0.5129(3) 0.0466(10) Uani 1 1 d . . . . .
N2 N 0.1810(3) 0.14917(12) 0.4882(3) 0.0388(9) Uani 1 1 d . . . . .
N3 N 0.1350(3) 0.09209(11) 0.9117(3) 0.0371(8) Uani 1 1 d . . . . .
N4 N 0.2887(3) 0.02414(12) 0.9135(3) 0.0429(9) Uani 1 1 d . . . . .
O1 O 0.4656(3) 0.06273(11) 0.7717(2) 0.0479(8) Uani 1 1 d . . . . .
O2 O 0.3642(2) 0.13586(9) 0.6639(2) 0.0368(7) Uani 1 1 d . . . . .
O3 O 0.3533(3) 0.22049(10) 0.5728(2) 0.0481(8) Uani 1 1 d . . . . .
O4 O 0.2210(3) 0.25787(10) 0.7190(2) 0.0527(9) Uani 1 1 d . . . . .
O5 O 0.2711(2) 0.17468(9) 0.8188(2) 0.0363(7) Uani 1 1 d . . . . .
O6 O 0.3834(2) 0.11124(9) 0.9478(2) 0.0403(7) Uani 1 1 d . . . . .
O7 O 0.0285(3) 0.19297(10) 0.6813(2) 0.0468(8) Uani 1 1 d . . . . .
O8 O 0.1540(2) 0.11595(9) 0.6978(2) 0.0352(7) Uani 1 1 d . . . . .
O9 O 0.2582(3) 0.03351(10) 0.6989(2) 0.0491(8) Uani 1 1 d . . . . .
Yb1 Yb 0.30117(2) 0.09290(2) 0.80210(2) 0.03349(6) Uani 1 1 d . . . . .
Yb2 Yb 0.21255(2) 0.18938(2) 0.65013(2) 0.03419(6) 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 F2' 1.252(7) . ?
C1 F2 1.282(7) . ?
C1 F1 1.283(7) . ?
C1 F3' 1.326(8) . ?
C1 F3 1.425(7) . ?
C1 F1' 1.427(8) . ?
C1 C2 1.511(7) . ?
C2 O1 1.271(5) . ?
C2 C3 1.360(6) . ?
C3 C4 1.430(6) . ?
C4 O2 1.299(5) . ?
C4 C5 1.413(6) . ?
C5 C6 1.360(6) . ?
C6 O3 1.272(5) . ?
C6 C7 1.526(7) . ?
C7 F6 1.291(7) . ?
C7 F5 1.314(6) . ?
C7 F4 1.333(7) . ?
C8 F8 1.274(7) . ?
C8 F9' 1.279(8) . ?
C8 F7' 1.331(7) . ?
C8 F9 1.332(6) . ?
C8 F8' 1.332(7) . ?
C8 F7 1.344(7) . ?
C8 C9 1.540(6) . ?
C9 O4 1.258(5) . ?
C9 C10 1.347(6) . ?
C10 C11 1.420(6) . ?
C11 O5 1.306(5) . ?
C11 C12 1.441(6) . ?
C12 C13 1.346(6) . ?
C13 O6 1.278(5) . ?
C13 C14 1.525(6) . ?
C14 F10 1.316(6) . ?
C14 F12 1.317(6) . ?
C14 F11 1.328(6) . ?
C15 F13 1.300(6) . ?
C15 F14 1.303(6) . ?
C15 F15 1.309(6) . ?
C15 C16 1.519(7) . ?
C16 O7 1.258(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.403(6) . ?
C18 O8 1.300(5) . ?
C18 C19 1.417(6) . ?
C19 C20 1.366(6) . ?
C20 O9 1.262(5) . ?
C20 C21 1.532(6) . ?
C21 F18' 1.304(8) . ?
C21 F17' 1.315(8) . ?
C21 F16 1.316(7) . ?
C21 F17 1.324(7) . ?
C21 F16' 1.329(8) . ?
C21 F18 1.333(7) . ?
C22 N2 1.316(5) . ?
C22 C23 1.400(6) . ?
C23 C24 1.341(8) . ?
C24 C25 1.398(7) . ?
C25 C26 1.417(6) . ?
C25 C27 1.435(7) . ?
C26 N2 1.358(6) . ?
C26 C30 1.436(6) . ?
C27 C28 1.316(8) . ?
C28 C29 1.422(8) . ?
C29 C31 1.395(7) . ?
C29 C30 1.412(6) . ?
C30 N1 1.353(6) . ?
C31 C32 1.352(8) . ?
C32 C33 1.385(7) . ?
C33 N1 1.331(6) . ?
C34 N3 1.319(5) . ?
C34 C35 1.386(6) . ?
C35 C36 1.355(7) . ?
C36 C37 1.405(7) . ?
C37 C38 1.401(6) . ?
C37 C40 1.434(6) . ?
C38 N3 1.370(5) . ?
C38 C39 1.434(6) . ?
C39 N4 1.360(6) . ?
C39 C42 1.401(6) . ?
C40 C41 1.340(7) . ?
C41 C42 1.422(7) . ?
C42 C43 1.400(7) . ?
C43 C44 1.358(8) . ?
C44 C45 1.387(7) . ?
C45 N4 1.334(6) . ?
N1 Yb2 2.502(4) . ?
N2 Yb2 2.474(3) . ?
N3 Yb1 2.528(4) . ?
N4 Yb1 2.503(3) . ?
O1 Yb1 2.222(3) . ?
O2 Yb1 2.377(3) . ?
O2 Yb2 2.407(3) . ?
O3 Yb2 2.216(3) . ?
O4 Yb2 2.199(3) . ?
O5 Yb2 2.370(3) . ?
O5 Yb1 2.423(3) . ?
O6 Yb1 2.213(3) . ?
O7 Yb2 2.278(3) . ?
O8 Yb1 2.313(3) . ?
O8 Yb2 2.350(3) . ?
O9 Yb1 2.260(3) . ?

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
F2 C1 F1 112.4(7) . . ?
F2' C1 F3' 110.0(8) . . ?
F2 C1 F3 100.8(6) . . ?
F1 C1 F3 103.5(6) . . ?
F2' C1 F1' 103.2(7) . . ?
F3' C1 F1' 99.9(7) . . ?
F2' C1 C2 120.6(7) . . ?
F2 C1 C2 115.5(5) . . ?
F1 C1 C2 116.2(7) . . ?
F3' C1 C2 114.8(9) . . ?
F3 C1 C2 106.3(5) . . ?
F1' C1 C2 105.3(6) . . ?
O1 C2 C3 129.0(4) . . ?
O1 C2 C1 114.8(4) . . ?
C3 C2 C1 116.2(4) . . ?
C2 C3 C4 124.6(4) . . ?
O2 C4 C5 122.2(4) . . ?
O2 C4 C3 120.8(4) . . ?
C5 C4 C3 117.1(4) . . ?
C6 C5 C4 123.1(4) . . ?
O3 C6 C5 128.3(4) . . ?
O3 C6 C7 112.5(4) . . ?
C5 C6 C7 119.2(5) . . ?
F6 C7 F5 109.2(5) . . ?
F6 C7 F4 104.9(6) . . ?
F5 C7 F4 105.9(5) . . ?
F6 C7 C6 112.0(5) . . ?
F5 C7 C6 114.0(5) . . ?
F4 C7 C6 110.2(5) . . ?
F9' C8 F7' 107.5(7) . . ?
F8 C8 F9 109.5(6) . . ?
F9' C8 F8' 111.0(7) . . ?
F7' C8 F8' 103.7(6) . . ?
F8 C8 F7 107.8(6) . . ?
F9 C8 F7 102.8(5) . . ?
F8 C8 C9 114.8(6) . . ?
F9' C8 C9 112.8(7) . . ?
F7' C8 C9 109.1(6) . . ?
F9 C8 C9 112.1(5) . . ?
F8' C8 C9 112.2(6) . . ?
F7 C8 C9 109.1(5) . . ?
O4 C9 C10 127.8(4) . . ?
O4 C9 C8 113.7(4) . . ?
C10 C9 C8 118.5(4) . . ?
C9 C10 C11 125.6(4) . . ?
O5 C11 C10 122.2(4) . . ?
O5 C11 C12 120.7(4) . . ?
C10 C11 C12 117.1(4) . . ?
C13 C12 C11 124.0(4) . . ?
O6 C13 C12 128.7(4) . . ?
O6 C13 C14 113.0(4) . . ?
C12 C13 C14 118.3(4) . . ?
F10 C14 F12 107.4(5) . . ?
F10 C14 F11 106.4(4) . . ?
F12 C14 F11 106.3(5) . . ?
F10 C14 C13 114.6(4) . . ?
F12 C14 C13 111.0(4) . . ?
F11 C14 C13 110.8(4) . . ?
F13 C15 F14 106.5(5) . . ?
F13 C15 F15 105.3(5) . . ?
F14 C15 F15 107.0(5) . . ?
F13 C15 C16 113.9(5) . . ?
F14 C15 C16 112.8(5) . . ?
F15 C15 C16 110.8(4) . . ?
O7 C16 C17 127.7(4) . . ?
O7 C16 C15 115.5(5) . . ?
C17 C16 C15 116.7(5) . . ?
C16 C17 C18 123.5(4) . . ?
O8 C18 C17 120.0(4) . . ?
O8 C18 C19 120.4(4) . . ?
C17 C18 C19 119.6(4) . . ?
C20 C19 C18 123.1(4) . . ?
O9 C20 C19 128.2(4) . . ?
O9 C20 C21 113.2(4) . . ?
C19 C20 C21 118.6(4) . . ?
F18' C21 F17' 108.3(8) . . ?
F16 C21 F17 107.3(7) . . ?
F18' C21 F16' 108.1(7) . . ?
F17' C21 F16' 106.7(8) . . ?
F16 C21 F18 105.4(6) . . ?
F17 C21 F18 106.0(7) . . ?
F18' C21 C20 113.9(8) . . ?
F17' C21 C20 112.5(9) . . ?
F16 C21 C20 114.0(6) . . ?
F17 C21 C20 115.2(7) . . ?
F16' C21 C20 107.0(7) . . ?
F18 C21 C20 108.2(6) . . ?
N2 C22 C23 123.7(5) . . ?
C24 C23 C22 118.2(5) . . ?
C23 C24 C25 121.3(5) . . ?
C24 C25 C26 116.8(5) . . ?
C24 C25 C27 124.9(5) . . ?
C26 C25 C27 118.3(5) . . ?
N2 C26 C25 121.8(5) . . ?
N2 C26 C30 118.8(4) . . ?
C25 C26 C30 119.3(4) . . ?
C28 C27 C25 122.4(5) . . ?
C27 C28 C29 121.1(5) . . ?
C31 C29 C30 117.0(5) . . ?
C31 C29 C28 123.3(5) . . ?
C30 C29 C28 119.6(5) . . ?
N1 C30 C29 123.2(5) . . ?
N1 C30 C26 117.6(4) . . ?
C29 C30 C26 119.2(5) . . ?
C32 C31 C29 120.0(5) . . ?
C31 C32 C33 119.1(5) . . ?
N1 C33 C32 124.1(5) . . ?
N3 C34 C35 123.9(4) . . ?
C36 C35 C34 119.5(5) . . ?
C35 C36 C37 119.2(4) . . ?
C38 C37 C36 117.9(4) . . ?
C38 C37 C40 119.1(5) . . ?
C36 C37 C40 123.0(4) . . ?
N3 C38 C37 122.2(4) . . ?
N3 C38 C39 118.0(4) . . ?
C37 C38 C39 119.8(4) . . ?
N4 C39 C42 122.7(4) . . ?
N4 C39 C38 117.9(4) . . ?
C42 C39 C38 119.3(4) . . ?
C41 C40 C37 120.9(5) . . ?
C40 C41 C42 121.3(4) . . ?
C43 C42 C39 117.6(5) . . ?
C43 C42 C41 122.9(5) . . ?
C39 C42 C41 119.5(4) . . ?
C44 C43 C42 119.7(5) . . ?
C43 C44 C45 119.2(5) . . ?
N4 C45 C44 123.5(5) . . ?
C33 N1 C30 116.6(4) . . ?
C33 N1 Yb2 124.3(3) . . ?
C30 N1 Yb2 118.5(3) . . ?
C22 N2 C26 118.2(4) . . ?
C22 N2 Yb2 123.0(3) . . ?
C26 N2 Yb2 118.7(3) . . ?
C34 N3 C38 117.3(4) . . ?
C34 N3 Yb1 124.1(3) . . ?
C38 N3 Yb1 118.3(3) . . ?
C45 N4 C39 117.2(4) . . ?
C45 N4 Yb1 122.4(3) . . ?
C39 N4 Yb1 119.5(3) . . ?
C2 O1 Yb1 127.7(3) . . ?
C4 O2 Yb1 131.7(3) . . ?
C4 O2 Yb2 128.5(3) . . ?
Yb1 O2 Yb2 97.79(10) . . ?
C6 O3 Yb2 128.4(3) . . ?
C9 O4 Yb2 135.2(3) . . ?
C11 O5 Yb2 131.7(3) . . ?
C11 O5 Yb1 130.7(3) . . ?
Yb2 O5 Yb1 97.54(10) . . ?
C13 O6 Yb1 129.7(3) . . ?
C16 O7 Yb2 130.2(3) . . ?
C18 O8 Yb1 129.3(3) . . ?
C18 O8 Yb2 129.4(3) . . ?
Yb1 O8 Yb2 101.27(10) . . ?
C20 O9 Yb1 128.8(3) . . ?
O6 Yb1 O1 83.25(11) . . ?
O6 Yb1 O9 143.56(10) . . ?
O1 Yb1 O9 76.75(12) . . ?
O6 Yb1 O8 139.96(10) . . ?
O1 Yb1 O8 132.52(10) . . ?
O9 Yb1 O8 72.78(10) . . ?
O6 Yb1 O2 114.02(10) . . ?
O1 Yb1 O2 75.66(10) . . ?
O9 Yb1 O2 90.26(11) . . ?
O8 Yb1 O2 69.04(10) . . ?
O6 Yb1 O5 75.24(10) . . ?
O1 Yb1 O5 122.96(11) . . ?
O9 Yb1 O5 141.11(10) . . ?
O8 Yb1 O5 69.82(9) . . ?
O2 Yb1 O5 66.80(9) . . ?
O6 Yb1 N4 73.02(11) . . ?
O1 Yb1 N4 82.28(12) . . ?
O9 Yb1 N4 74.33(12) . . ?
O8 Yb1 N4 121.81(11) . . ?
O2 Yb1 N4 155.55(11) . . ?
O5 Yb1 N4 136.15(11) . . ?
O6 Yb1 N3 80.41(11) . . ?
O1 Yb1 N3 146.73(11) . . ?
O9 Yb1 N3 100.18(12) . . ?
O8 Yb1 N3 75.06(10) . . ?
O2 Yb1 N3 137.57(10) . . ?
O5 Yb1 N3 80.28(10) . . ?
N4 Yb1 N3 65.30(12) . . ?
O4 Yb2 O3 78.40(12) . . ?
O4 Yb2 O7 84.92(12) . . ?
O3 Yb2 O7 146.82(11) . . ?
O4 Yb2 O8 136.39(11) . . ?
O3 Yb2 O8 137.98(10) . . ?
O7 Yb2 O8 71.75(10) . . ?
O4 Yb2 O5 76.17(11) . . ?
O3 Yb2 O5 108.05(11) . . ?
O7 Yb2 O5 95.28(11) . . ?
O8 Yb2 O5 70.14(9) . . ?
O4 Yb2 O2 122.31(11) . . ?
O3 Yb2 O2 72.92(10) . . ?
O7 Yb2 O2 139.45(10) . . ?
O8 Yb2 O2 67.93(10) . . ?
O5 Yb2 O2 67.19(9) . . ?
O4 Yb2 N2 142.95(12) . . ?
O3 Yb2 N2 83.25(11) . . ?
O7 Yb2 N2 93.62(12) . . ?
O8 Yb2 N2 76.49(11) . . ?
O5 Yb2 N2 140.59(11) . . ?
O2 Yb2 N2 81.38(11) . . ?
O4 Yb2 N1 77.62(12) . . ?
O3 Yb2 N1 72.50(12) . . ?
O7 Yb2 N1 76.04(12) . . ?
O8 Yb2 N1 128.23(12) . . ?
O5 Yb2 N1 153.01(11) . . ?
O2 Yb2 N1 134.61(11) . . ?
N2 Yb2 N1 66.20(12) . . ?

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
F2' C1 C2 O1 -51.8(13) . . . . ?
F2 C1 C2 O1 6.1(9) . . . . ?
F1 C1 C2 O1 140.9(8) . . . . ?
F3' C1 C2 O1 172.9(9) . . . . ?
F3 C1 C2 O1 -104.6(6) . . . . ?
F1' C1 C2 O1 64.0(9) . . . . ?
F2' C1 C2 C3 125.9(12) . . . . ?
F2 C1 C2 C3 -176.2(8) . . . . ?
F1 C1 C2 C3 -41.4(10) . . . . ?
F3' C1 C2 C3 -9.4(11) . . . . ?
F3 C1 C2 C3 73.1(7) . . . . ?
F1' C1 C2 C3 -118.3(9) . . . . ?
O1 C2 C3 C4 -2.8(9) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 O2 -14.4(8) . . . . ?
C2 C3 C4 C5 165.2(5) . . . . ?
O2 C4 C5 C6 10.2(8) . . . . ?
C3 C4 C5 C6 -169.3(5) . . . . ?
C4 C5 C6 O3 -3.5(8) . . . . ?
C4 C5 C6 C7 174.5(5) . . . . ?
O3 C6 C7 F6 -42.1(7) . . . . ?
C5 C6 C7 F6 139.5(6) . . . . ?
O3 C6 C7 F5 -166.8(5) . . . . ?
C5 C6 C7 F5 14.8(8) . . . . ?
O3 C6 C7 F4 74.3(6) . . . . ?
C5 C6 C7 F4 -104.1(6) . . . . ?
F8 C8 C9 O4 84.0(10) . . . . ?
F9' C8 C9 O4 -78.5(11) . . . . ?
F7' C8 C9 O4 40.9(9) . . . . ?
F9 C8 C9 O4 -150.3(7) . . . . ?
F8' C8 C9 O4 155.2(10) . . . . ?
F7 C8 C9 O4 -37.1(8) . . . . ?
F8 C8 C9 C10 -95.1(10) . . . . ?
F9' C8 C9 C10 102.4(11) . . . . ?
F7' C8 C9 C10 -138.2(8) . . . . ?
F9 C8 C9 C10 30.7(8) . . . . ?
F8' C8 C9 C10 -23.8(11) . . . . ?
F7 C8 C9 C10 143.9(7) . . . . ?
O4 C9 C10 C11 5.7(9) . . . . ?
C8 C9 C10 C11 -175.4(4) . . . . ?
C9 C10 C11 O5 5.5(8) . . . . ?
C9 C10 C11 C12 -176.2(5) . . . . ?
O5 C11 C12 C13 23.7(7) . . . . ?
C10 C11 C12 C13 -154.7(5) . . . . ?
C11 C12 C13 O6 -2.0(8) . . . . ?
C11 C12 C13 C14 175.0(4) . . . . ?
O6 C13 C14 F10 -178.3(4) . . . . ?
C12 C13 C14 F10 4.3(7) . . . . ?
O6 C13 C14 F12 -56.5(6) . . . . ?
C12 C13 C14 F12 126.0(5) . . . . ?
O6 C13 C14 F11 61.3(6) . . . . ?
C12 C13 C14 F11 -116.1(5) . . . . ?
F13 C15 C16 O7 18.2(7) . . . . ?
F14 C15 C16 O7 139.8(5) . . . . ?
F15 C15 C16 O7 -100.3(6) . . . . ?
F13 C15 C16 C17 -165.5(5) . . . . ?
F14 C15 C16 C17 -43.9(7) . . . . ?
F15 C15 C16 C17 76.0(6) . . . . ?
O7 C16 C17 C18 10.6(8) . . . . ?
C15 C16 C17 C18 -165.2(4) . . . . ?
C16 C17 C18 O8 -1.4(7) . . . . ?
C16 C17 C18 C19 179.3(4) . . . . ?
O8 C18 C19 C20 -2.1(7) . . . . ?
C17 C18 C19 C20 177.2(4) . . . . ?
C18 C19 C20 O9 7.7(8) . . . . ?
C18 C19 C20 C21 -170.2(4) . . . . ?
O9 C20 C21 F18' 33.8(11) . . . . ?
C19 C20 C21 F18' -148.0(10) . . . . ?
O9 C20 C21 F17' 157.5(9) . . . . ?
C19 C20 C21 F17' -24.4(10) . . . . ?
O9 C20 C21 F16 -46.1(9) . . . . ?
C19 C20 C21 F16 132.0(8) . . . . ?
O9 C20 C21 F17 -170.9(7) . . . . ?
C19 C20 C21 F17 7.3(9) . . . . ?
O9 C20 C21 F16' -85.6(9) . . . . ?
C19 C20 C21 F16' 92.5(9) . . . . ?
O9 C20 C21 F18 70.8(7) . . . . ?
C19 C20 C21 F18 -111.1(7) . . . . ?
N2 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C23 C24 C25 C27 177.2(6) . . . . ?
C24 C25 C26 N2 0.9(7) . . . . ?
C27 C25 C26 N2 -177.3(5) . . . . ?
C24 C25 C26 C30 179.0(4) . . . . ?
C27 C25 C26 C30 0.8(7) . . . . ?
C24 C25 C27 C28 -178.0(6) . . . . ?
C26 C25 C27 C28 0.0(9) . . . . ?
C25 C27 C28 C29 0.6(10) . . . . ?
C27 C28 C29 C31 176.5(6) . . . . ?
C27 C28 C29 C30 -2.0(9) . . . . ?
C31 C29 C30 N1 2.2(7) . . . . ?
C28 C29 C30 N1 -179.3(5) . . . . ?
C31 C29 C30 C26 -175.8(4) . . . . ?
C28 C29 C30 C26 2.8(7) . . . . ?
N2 C26 C30 N1 -2.1(6) . . . . ?
C25 C26 C30 N1 179.8(4) . . . . ?
N2 C26 C30 C29 176.0(4) . . . . ?
C25 C26 C30 C29 -2.2(6) . . . . ?
C30 C29 C31 C32 -0.7(8) . . . . ?
C28 C29 C31 C32 -179.2(5) . . . . ?
C29 C31 C32 C33 -0.8(9) . . . . ?
C31 C32 C33 N1 0.9(9) . . . . ?
N3 C34 C35 C36 0.1(8) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C35 C36 C37 C38 -1.0(7) . . . . ?
C35 C36 C37 C40 -179.4(5) . . . . ?
C36 C37 C38 N3 1.5(6) . . . . ?
C40 C37 C38 N3 179.9(4) . . . . ?
C36 C37 C38 C39 -179.2(4) . . . . ?
C40 C37 C38 C39 -0.7(6) . . . . ?
N3 C38 C39 N4 -1.7(6) . . . . ?
C37 C38 C39 N4 179.0(4) . . . . ?
N3 C38 C39 C42 179.2(4) . . . . ?
C37 C38 C39 C42 -0.1(6) . . . . ?
C38 C37 C40 C41 1.6(7) . . . . ?
C36 C37 C40 C41 180.0(5) . . . . ?
C37 C40 C41 C42 -1.5(7) . . . . ?
N4 C39 C42 C43 2.5(7) . . . . ?
C38 C39 C42 C43 -178.4(4) . . . . ?
N4 C39 C42 C41 -178.8(4) . . . . ?
C38 C39 C42 C41 0.2(6) . . . . ?
C40 C41 C42 C43 179.2(5) . . . . ?
C40 C41 C42 C39 0.6(7) . . . . ?
C39 C42 C43 C44 -1.7(8) . . . . ?
C41 C42 C43 C44 179.7(5) . . . . ?
C42 C43 C44 C45 0.6(9) . . . . ?
C43 C44 C45 N4 -0.2(9) . . . . ?
C32 C33 N1 C30 0.5(8) . . . . ?
C32 C33 N1 Yb2 170.8(4) . . . . ?
C29 C30 N1 C33 -2.0(7) . . . . ?
C26 C30 N1 C33 176.0(4) . . . . ?
C29 C30 N1 Yb2 -172.9(3) . . . . ?
C26 C30 N1 Yb2 5.1(5) . . . . ?
C23 C22 N2 C26 -0.7(7) . . . . ?
C23 C22 N2 Yb2 -176.8(4) . . . . ?
C25 C26 N2 C22 -0.1(6) . . . . ?
C30 C26 N2 C22 -178.2(4) . . . . ?
C25 C26 N2 Yb2 176.1(3) . . . . ?
C30 C26 N2 Yb2 -2.0(5) . . . . ?
C35 C34 N3 C38 0.4(7) . . . . ?
C35 C34 N3 Yb1 -173.6(3) . . . . ?
C37 C38 N3 C34 -1.2(6) . . . . ?
C39 C38 N3 C34 179.5(4) . . . . ?
C37 C38 N3 Yb1 173.1(3) . . . . ?
C39 C38 N3 Yb1 -6.2(5) . . . . ?
C44 C45 N4 C39 0.9(8) . . . . ?
C44 C45 N4 Yb1 170.5(4) . . . . ?
C42 C39 N4 C45 -2.1(7) . . . . ?
C38 C39 N4 C45 178.8(4) . . . . ?
C42 C39 N4 Yb1 -172.0(3) . . . . ?
C38 C39 N4 Yb1 8.9(5) . . . . ?
C3 C2 O1 Yb1 35.8(8) . . . . ?
C1 C2 O1 Yb1 -146.8(4) . . . . ?
C5 C4 O2 Yb1 178.9(3) . . . . ?
C3 C4 O2 Yb1 -1.6(6) . . . . ?
C5 C4 O2 Yb2 18.7(6) . . . . ?
C3 C4 O2 Yb2 -161.8(3) . . . . ?
C5 C6 O3 Yb2 -35.1(7) . . . . ?
C7 C6 O3 Yb2 146.7(4) . . . . ?
C10 C9 O4 Yb2 -14.3(8) . . . . ?
C8 C9 O4 Yb2 166.7(3) . . . . ?
C10 C11 O5 Yb2 -8.3(6) . . . . ?
C12 C11 O5 Yb2 173.4(3) . . . . ?
C10 C11 O5 Yb1 168.0(3) . . . . ?
C12 C11 O5 Yb1 -10.3(6) . . . . ?
C12 C13 O6 Yb1 -34.6(7) . . . . ?
C14 C13 O6 Yb1 148.3(3) . . . . ?
C17 C16 O7 Yb2 19.7(7) . . . . ?
C15 C16 O7 Yb2 -164.5(3) . . . . ?
C17 C18 O8 Yb1 146.7(3) . . . . ?
C19 C18 O8 Yb1 -34.0(6) . . . . ?
C17 C18 O8 Yb2 -36.5(6) . . . . ?
C19 C18 O8 Yb2 142.8(3) . . . . ?
C19 C20 O9 Yb1 23.7(7) . . . . ?
C21 C20 O9 Yb1 -158.4(3) . . . . ?

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
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C33 H33 F7' 0.93 2.69 3.614(13) 170.6 .
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .
C12 H12 F13 0.93 2.60 3.443(6) 151.6 4_666
C22 H22 O8 0.93 2.58 3.068(5) 113.6 .
C33 H33 O4 0.93 2.38 2.972(6) 121.6 .
C44 H44 F11 0.93 2.50 3.262(7) 139.0 3_657
C45 H45 F2 0.93 2.54 3.461(9) 173.6 .
C45 H45 O1 0.93 2.51 3.116(6) 122.9 .

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-2

