# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_n150306c
_audit_block_doi                 10.5517/cc1jbjm0
_database_code_depnum_ccdc_archive 'CCDC 1410302'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H58 F36 La2 N8 O22'
_chemical_formula_weight         2277.02

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   13.895(3)
_cell_length_b                   17.084(3)
_cell_length_c                   21.297(4)
_cell_angle_alpha                108.753(3)
_cell_angle_beta                 92.788(3)
_cell_angle_gamma                113.849(3)
_cell_volume                     4284.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24662
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.01
_reflns_number_total             15072
_reflns_number_gt                13025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0586P)²+4.0758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15072
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.934134(14) 0.317537(12) 0.166756(9) 0.01294(7) Uani 1 1 d . . .
La2 La 0.610477(15) 0.765619(13) 0.313821(9) 0.01467(7) Uani 1 1 d . . .
O1 O 0.8142(7) 0.176(8) 0.0723(9) 0.021(4) Uani 0.6510(19) 1 d PD A 1
O2 O 0.9894(11) 0.3151(8) 0.0548(4) 0.021(2) Uani 0.6510(19) 1 d PD A 1
O3 O 0.8348(12) 0.373(7) 0.1086(9) 0.0203(16) Uani 0.6510(19) 1 d PD A 1
O4 O 0.7480(7) 0.2749(8) 0.1862(8) 0.0172(16) Uani 0.6510(19) 1 d PD A 1
F1 F 0.6064(3) 0.0616(3) 0.0122(2) 0.0748(15) Uani 0.6510(19) 1 d PD A 1
F2 F 0.7056(5) -0.0080(6) -0.0204(5) 0.0562(18) Uani 0.6510(19) 1 d PD A 1
F3 F 0.6479(4) 0.0429(3) -0.0856(2) 0.0627(12) Uani 0.6510(19) 1 d PD A 1
F4 F 1.0703(5) 0.2809(6) -0.0706(3) 0.109(3) Uani 0.6510(19) 1 d PD A 1
F5 F 0.9321(4) 0.2841(3) -0.1142(2) 0.0517(14) Uani 0.6510(19) 1 d PD A 1
F6 F 1.0455(5) 0.4006(4) -0.0322(3) 0.106(3) Uani 0.6510(19) 1 d PD A 1
F7 F 0.7943(4) 0.3792(4) -0.0136(2) 0.0581(12) Uani 0.6510(19) 1 d PD A 1
F8 F 0.6280(5) 0.3128(6) -0.0203(4) 0.067(2) Uani 0.6510(19) 1 d PD A 1
F9 F 0.7185(8) 0.4542(5) 0.0455(6) 0.0448(19) Uani 0.6510(19) 1 d PD A 1
F10 F 0.4707(4) 0.1839(3) 0.1330(3) 0.0503(12) Uani 0.6510(19) 1 d PD A 1
F11 F 0.5546(4) 0.1265(2) 0.1745(2) 0.0521(11) Uani 0.6510(19) 1 d PD A 1
F12 F 0.5660(4) 0.2572(4) 0.2355(2) 0.0461(11) Uani 0.6510(19) 1 d PD A 1
C1 C 0.6835(5) 0.0602(5) -0.0214(3) 0.0371(11) Uani 0.6510(19) 1 d PD A 1
C2 C 0.7859(4) 0.1516(4) 0.0108(3) 0.0266(11) Uani 0.6510(19) 1 d PD A 1
C3 C 0.8404(4) 0.1949(4) -0.0302(3) 0.0291(12) Uani 0.6510(19) 1 d PD A 1
H3 H 0.8103 0.1700 -0.0772 0.035 Uiso 0.6510(19) 1 calc PR A 1
C4 C 0.9390(4) 0.2744(4) -0.0043(3) 0.0249(14) Uani 0.6510(19) 1 d PD A 1
C5 C 0.9961(5) 0.3106(5) -0.0565(3) 0.044(2) Uani 0.6510(19) 1 d PD A 1
C6 C 0.7203(6) 0.3722(6) 0.0230(4) 0.0284(11) Uani 0.6510(19) 1 d PD A 1
C7 C 0.7403(4) 0.3414(4) 0.0805(3) 0.0214(10) Uani 0.6510(19) 1 d PD A 1
C8 C 0.6508(4) 0.2831(4) 0.0968(2) 0.0215(10) Uani 0.6510(19) 1 d PD A 1
H8 H 0.5812 0.2597 0.0703 0.026 Uiso 0.6510(19) 1 calc PR A 1
C9 C 0.6632(4) 0.2589(4) 0.1520(3) 0.0215(12) Uani 0.6510(19) 1 d PD A 1
C10 C 0.5606(5) 0.2050(4) 0.1731(3) 0.0218(14) Uani 0.6510(19) 1 d PD A 1
O1' O 0.8118(13) 0.172(14) 0.0743(17) 0.021(4) Uani 0.3490(19) 1 d PD A 2
O2' O 0.7452(15) 0.2634(16) 0.1857(15) 0.021(2) Uani 0.3490(19) 1 d PD A 2
O3' O 0.841(2) 0.376(13) 0.1055(17) 0.0203(16) Uani 0.3490(19) 1 d PD A 2
O4' O 0.999(2) 0.3303(17) 0.0598(9) 0.0172(16) Uani 0.3490(19) 1 d PD A 2
F1' F 0.5908(6) 0.0508(6) -0.0567(5) 0.0748(15) Uani 0.3490(19) 1 d PD A 2
F2' F 0.6694(12) -0.0164(12) -0.0210(12) 0.0562(18) Uani 0.3490(19) 1 d PD A 2
F3' F 0.7552(6) 0.0872(6) -0.0607(4) 0.0627(12) Uani 0.3490(19) 1 d PD A 2
F4' F 0.5036(9) 0.1269(8) 0.1875(6) 0.109(3) Uani 0.3490(19) 1 d PD A 2
F5' F 0.4900(9) 0.2197(7) 0.1455(5) 0.0517(14) Uani 0.3490(19) 1 d PD A 2
F6' F 0.5845(13) 0.2706(9) 0.2446(5) 0.106(3) Uani 0.3490(19) 1 d PD A 2
F7' F 0.6349(7) 0.3359(7) 0.0637(4) 0.0581(12) Uani 0.3490(19) 1 d PD A 2
F8' F 0.6604(14) 0.3237(13) -0.0371(6) 0.067(2) Uani 0.3490(19) 1 d PD A 2
F9' F 0.7419(18) 0.4546(9) 0.0449(12) 0.0448(19) Uani 0.3490(19) 1 d PD A 2
F10' F 1.0253(6) 0.2188(5) -0.0554(4) 0.0503(12) Uani 0.3490(19) 1 d PD A 2
F11' F 0.9324(8) 0.2496(6) -0.1172(6) 0.0521(11) Uani 0.3490(19) 1 d PD A 2
F12' F 1.0864(6) 0.3558(5) -0.0530(4) 0.0461(11) Uani 0.3490(19) 1 d PD A 2
C1' C 0.6818(8) 0.0632(8) -0.0237(5) 0.0371(11) Uani 0.3490(19) 1 d PD A 2
C2' C 0.7155(7) 0.1351(7) 0.0486(5) 0.0266(11) Uani 0.3490(19) 1 d PD A 2
C3' C 0.6338(8) 0.1481(7) 0.0801(4) 0.0291(12) Uani 0.3490(19) 1 d PD A 2
H3' H 0.5614 0.1141 0.0557 0.035 Uiso 0.3490(19) 1 calc PR A 2
C4' C 0.6573(8) 0.2106(9) 0.1472(4) 0.0249(14) Uani 0.3490(19) 1 d PD A 2
C5' C 0.5615(9) 0.2080(9) 0.1816(5) 0.044(2) Uani 0.3490(19) 1 d PD A 2
C6' C 0.7063(9) 0.3644(10) 0.0277(6) 0.0284(11) Uani 0.3490(19) 1 d PD A 2
C7' C 0.8060(7) 0.3520(7) 0.0448(5) 0.0214(10) Uani 0.3490(19) 1 d PD A 2
C8' C 0.8515(7) 0.3198(7) -0.0084(5) 0.0215(10) Uani 0.3490(19) 1 d PD A 2
H8' H 0.8172 0.3015 -0.0538 0.026 Uiso 0.3490(19) 1 calc PR A 2
C9' C 0.9473(8) 0.3142(8) 0.0050(5) 0.0215(12) Uani 0.3490(19) 1 d PD A 2
C10' C 0.9958(7) 0.2831(6) -0.0567(5) 0.0218(14) Uani 0.3490(19) 1 d PD A 2
O5 O 0.89869(19) 0.20727(16) 0.22366(12) 0.0201(5) Uani 1 1 d . A .
O6 O 0.93512(18) 0.39069(16) 0.29218(11) 0.0171(5) Uani 1 1 d . A .
O7 O 1.06430(18) 0.24991(16) 0.14282(11) 0.0168(5) Uani 1 1 d . A .
O8 O 1.07240(19) 0.47769(16) 0.20636(11) 0.0188(5) Uani 1 1 d . A .
O9 O 1.1648(2) 0.16920(18) 0.31248(12) 0.0268(6) Uani 1 1 d . A .
O10 O 1.2559(2) 0.64548(17) 0.42812(12) 0.0234(6) Uani 1 1 d . A .
O11 O 0.44610(19) 0.64048(15) 0.22875(12) 0.0181(5) Uani 1 1 d . . .
O12 O 0.50720(19) 0.78179(16) 0.40544(11) 0.0182(5) Uani 1 1 d . . .
O13 O 0.63868(19) 0.62307(16) 0.27221(12) 0.0185(5) Uani 1 1 d . . .
O14 O 0.69305(19) 0.74236(16) 0.40920(12) 0.0198(5) Uani 1 1 d . . .
O15 O 0.80526(19) 0.81644(16) 0.31487(13) 0.0227(6) Uani 1 1 d . . .
O16 O 0.71645(19) 0.93151(16) 0.38357(12) 0.0224(5) Uani 1 1 d . . .
O17 O 0.6432(2) 0.79645(17) 0.21047(13) 0.0254(6) Uani 1 1 d . . .
O18 O 0.50026(19) 0.84166(16) 0.28627(12) 0.0198(5) Uani 1 1 d . . .
O19 O 0.3349(2) 0.33281(16) 0.18983(12) 0.0226(5) Uani 1 1 d . . .
O20 O 0.4915(2) 0.62382(18) 0.54667(13) 0.0286(6) Uani 1 1 d . . .
O21 O 1.14044(18) 0.38548(15) 0.26889(11) 0.0148(5) Uani 1 1 d . A .
N1 N 1.0919(2) 0.20557(19) 0.17341(14) 0.0155(6) Uani 1 1 d . . .
N2 N 1.1370(2) 0.16534(19) 0.25383(14) 0.0188(6) Uani 1 1 d . . .
N3 N 1.1162(2) 0.54420(19) 0.26545(14) 0.0155(6) Uani 1 1 d . . .
N4 N 1.2032(2) 0.62494(19) 0.37016(14) 0.0182(6) Uani 1 1 d . . .
O22 O 0.44508(18) 0.59764(15) 0.34216(11) 0.0153(5) Uani 1 1 d . . .
N7 N 0.4120(2) 0.55217(19) 0.19788(14) 0.0152(6) Uani 1 1 d . . .
N8 N 0.3590(2) 0.40634(19) 0.17866(14) 0.0164(6) Uani 1 1 d . . .
N5 N 0.5076(2) 0.76300(19) 0.45971(14) 0.0163(6) Uani 1 1 d . . .
N6 N 0.5005(2) 0.6885(2) 0.52695(14) 0.0199(6) Uani 1 1 d . . .
F13 F 0.7265(2) 0.08250(17) 0.30647(14) 0.0516(8) Uani 1 1 d . . .
F14 F 0.7280(2) 0.04578(17) 0.20011(13) 0.0517(8) Uani 1 1 d . . .
F15 F 0.8578(3) 0.06230(19) 0.26912(15) 0.0555(8) Uani 1 1 d . . .
F16 F 0.85594(19) 0.39042(16) 0.44524(10) 0.0360(6) Uani 1 1 d . . .
F17 F 0.99366(18) 0.49174(15) 0.42803(10) 0.0329(5) Uani 1 1 d . . .
F18 F 0.8354(2) 0.46842(18) 0.38949(12) 0.0431(6) Uani 1 1 d . . .
F19 F 0.6363(3) 0.73680(18) 0.07276(14) 0.0692(11) Uani 1 1 d . . .
F20 F 0.6195(3) 0.8539(3) 0.06973(16) 0.0840(12) Uani 1 1 d . . .
F21 F 0.7611(2) 0.87045(19) 0.12591(13) 0.0554(8) Uani 1 1 d . . .
F22 F 0.3327(2) 0.8739(2) 0.19444(15) 0.0635(9) Uani 1 1 d . . .
F23 F 0.4693(3) 1.0019(2) 0.2508(2) 0.0721(11) Uani 1 1 d . . .
F24 F 0.3727(2) 0.92004(17) 0.30107(13) 0.0384(6) Uani 1 1 d . . .
F25 F 0.74845(19) 1.10053(16) 0.44632(13) 0.0409(6) Uani 1 1 d . . .
F26 F 0.9096(2) 1.15296(15) 0.43073(15) 0.0471(7) Uani 1 1 d . . .
F27 F 0.8724(3) 1.09895(19) 0.50884(13) 0.0559(8) Uani 1 1 d . . .
F28 F 1.07957(18) 0.95869(16) 0.34485(13) 0.0378(6) Uani 1 1 d . . .
F29 F 1.0065(2) 0.82706(18) 0.35329(13) 0.0405(6) Uani 1 1 d . . .
F30 F 0.98175(19) 0.83840(16) 0.25753(12) 0.0347(5) Uani 1 1 d . . .
F31 F 0.8694(2) 0.68895(18) 0.48888(12) 0.0409(6) Uani 1 1 d . . .
F32 F 0.8700(2) 0.82065(18) 0.51080(13) 0.0496(7) Uani 1 1 d . . .
F33 F 0.7371(2) 0.7114(2) 0.52432(12) 0.0464(7) Uani 1 1 d . . .
F34 F 0.77121(19) 0.48698(16) 0.26742(12) 0.0356(6) Uani 1 1 d . . .
F35 F 0.7263(2) 0.52484(17) 0.18813(11) 0.0354(6) Uani 1 1 d . . .
F36 F 0.60444(18) 0.43909(14) 0.22675(12) 0.0331(5) Uani 1 1 d . . .
C11 C 0.7892(4) 0.0957(3) 0.2617(2) 0.0369(11) Uani 1 1 d . A .
C12 C 0.8488(3) 0.1969(2) 0.26996(18) 0.0208(8) Uani 1 1 d . . .
C13 C 0.8439(3) 0.2638(2) 0.32545(18) 0.0216(8) Uani 1 1 d . A .
H13 H 0.8073 0.2466 0.3589 0.026 Uiso 1 1 calc R . .
C14 C 0.8919(3) 0.3559(2) 0.33285(17) 0.0190(7) Uani 1 1 d . . .
C15 C 0.8936(3) 0.4269(3) 0.39986(18) 0.0251(8) Uani 1 1 d . A .
C16 C 1.1469(3) 0.3205(2) 0.29061(17) 0.0155(7) Uani 1 1 d . . .
C17 C 1.1796(3) 0.3547(2) 0.35877(18) 0.0202(8) Uani 1 1 d . A .
H17 H 1.1901 0.3229 0.3857 0.024 Uiso 1 1 calc R . .
C18 C 1.1951(3) 0.4468(2) 0.38184(18) 0.0199(7) Uani 1 1 d . . .
H18 H 1.2180 0.4892 0.4275 0.024 Uiso 1 1 calc R A .
C19 C 1.1710(3) 0.4631(2) 0.32648(16) 0.0147(7) Uani 1 1 d . A .
C20 C 1.1243(3) 0.2331(2) 0.23977(17) 0.0149(7) Uani 1 1 d . A .
C21 C 1.0734(3) 0.1084(2) 0.13545(18) 0.0189(7) Uani 1 1 d . A .
C22 C 0.9519(3) 0.0495(2) 0.11555(19) 0.0247(8) Uani 1 1 d . . .
H22A H 0.9217 0.0545 0.1565 0.037 Uiso 1 1 calc R A .
H22B H 0.9359 -0.0150 0.0907 0.037 Uiso 1 1 calc R . .
H22C H 0.9202 0.0712 0.0867 0.037 Uiso 1 1 calc R . .
C23 C 1.1213(3) 0.1041(3) 0.07252(18) 0.0238(8) Uani 1 1 d . . .
H23A H 1.0844 0.1211 0.0426 0.036 Uiso 1 1 calc R A .
H23B H 1.1125 0.0414 0.0487 0.036 Uiso 1 1 calc R . .
H23C H 1.1980 0.1473 0.0857 0.036 Uiso 1 1 calc R . .
C24 C 1.1317(3) 0.0915(2) 0.19040(18) 0.0209(8) Uani 1 1 d . A .
C25 C 1.0716(4) -0.0021(3) 0.1956(2) 0.0325(10) Uani 1 1 d . . .
H25A H 1.1141 -0.0071 0.2310 0.049 Uiso 1 1 calc R A .
H25B H 1.0600 -0.0510 0.1521 0.049 Uiso 1 1 calc R . .
H25C H 1.0021 -0.0087 0.2072 0.049 Uiso 1 1 calc R . .
C26 C 1.2484(3) 0.1113(3) 0.1867(2) 0.0278(9) Uani 1 1 d . . .
H26A H 1.2873 0.1732 0.1860 0.042 Uiso 1 1 calc R A .
H26B H 1.2501 0.0656 0.1454 0.042 Uiso 1 1 calc R . .
H26C H 1.2825 0.1077 0.2264 0.042 Uiso 1 1 calc R . .
C27 C 1.1642(3) 0.5404(2) 0.31878(17) 0.0151(7) Uani 1 1 d . A .
C28 C 1.1251(3) 0.6378(2) 0.27552(18) 0.0184(7) Uani 1 1 d . A .
C29 C 1.0181(3) 0.6276(3) 0.2451(2) 0.0298(9) Uani 1 1 d . . .
H29A H 1.0002 0.5916 0.1963 0.045 Uiso 1 1 calc R A .
H29B H 1.0226 0.6888 0.2527 0.045 Uiso 1 1 calc R . .
H29C H 0.9622 0.5957 0.2665 0.045 Uiso 1 1 calc R . .
C30 C 1.2113(3) 0.6798(2) 0.23864(19) 0.0262(8) Uani 1 1 d . . .
H30A H 1.2784 0.6801 0.2555 0.039 Uiso 1 1 calc R A .
H30B H 1.2234 0.7432 0.2469 0.039 Uiso 1 1 calc R . .
H30C H 1.1875 0.6432 0.1899 0.039 Uiso 1 1 calc R . .
C31 C 1.1591(3) 0.6846(2) 0.35430(17) 0.0180(7) Uani 1 1 d . A .
C32 C 1.0648(3) 0.6749(3) 0.38988(19) 0.0243(8) Uani 1 1 d . . .
H32A H 1.0087 0.6111 0.3700 0.036 Uiso 1 1 calc R A .
H32B H 1.0358 0.7164 0.3842 0.036 Uiso 1 1 calc R . .
H32C H 1.0894 0.6911 0.4382 0.036 Uiso 1 1 calc R . .
C33 C 1.2453(3) 0.7833(2) 0.38106(19) 0.0247(8) Uani 1 1 d . . .
H33A H 1.2635 0.8065 0.4307 0.037 Uiso 1 1 calc R A .
H33B H 1.2187 0.8215 0.3670 0.037 Uiso 1 1 calc R . .
H33C H 1.3095 0.7861 0.3629 0.037 Uiso 1 1 calc R . .
C34 C 0.7014(3) 0.5109(3) 0.24445(19) 0.0242(8) Uani 1 1 d . . .
C35 C 0.6979(3) 0.5963(2) 0.29560(18) 0.0184(7) Uani 1 1 d . . .
C36 C 0.7558(3) 0.6309(3) 0.36129(18) 0.0215(8) Uani 1 1 d . . .
H36 H 0.8023 0.6062 0.3712 0.026 Uiso 1 1 calc R . .
C37 C 0.7472(3) 0.7003(2) 0.41264(17) 0.0189(7) Uani 1 1 d . . .
C38 C 0.8074(3) 0.7304(3) 0.4846(2) 0.0307(9) Uani 1 1 d . . .
C39 C 0.9904(3) 0.8796(3) 0.3233(2) 0.0241(8) Uani 1 1 d . . .
C40 C 0.8886(3) 0.8900(2) 0.33872(17) 0.0176(7) Uani 1 1 d . . .
C41 C 0.9002(3) 0.9768(2) 0.37791(19) 0.0222(8) Uani 1 1 d . . .
H41 H 0.9693 1.0281 0.3916 0.027 Uiso 1 1 calc R . .
C42 C 0.8123(3) 0.9897(2) 0.39745(18) 0.0205(8) Uani 1 1 d . . .
C43 C 0.8360(3) 1.0868(3) 0.4463(2) 0.0310(9) Uani 1 1 d . . .
C44 C 0.6559(4) 0.8225(3) 0.1098(2) 0.0364(10) Uani 1 1 d . . .
C45 C 0.6068(3) 0.8253(2) 0.17275(18) 0.0262(9) Uani 1 1 d . . .
C46 C 0.5318(3) 0.8586(3) 0.18197(19) 0.0263(8) Uani 1 1 d . . .
H46 H 0.5094 0.8762 0.1481 0.032 Uiso 1 1 calc R . .
C47 C 0.4875(3) 0.8674(2) 0.23955(18) 0.0211(8) Uani 1 1 d . . .
C48 C 0.4155(3) 0.9167(3) 0.2470(2) 0.0313(9) Uani 1 1 d . . .
C49 C 0.4678(3) 0.5981(2) 0.40514(16) 0.0155(7) Uani 1 1 d . . .
C50 C 0.4615(3) 0.5163(2) 0.40233(18) 0.0198(7) Uani 1 1 d . . .
H50 H 0.4742 0.5000 0.4395 0.024 Uiso 1 1 calc R . .
C51 C 0.4319(3) 0.4592(2) 0.33253(18) 0.0196(7) Uani 1 1 d . . .
H51 H 0.4206 0.3969 0.3137 0.024 Uiso 1 1 calc R . .
C52 C 0.4230(3) 0.5107(2) 0.29832(16) 0.0152(7) Uani 1 1 d . . .
C53 C 0.4918(3) 0.6818(2) 0.46183(16) 0.0153(7) Uani 1 1 d . . .
C54 C 0.5093(3) 0.7790(2) 0.57404(16) 0.0190(7) Uani 1 1 d . . .
C55 C 0.3987(3) 0.7583(3) 0.59114(19) 0.0296(9) Uani 1 1 d . . .
H55A H 0.3450 0.7332 0.5495 0.044 Uiso 1 1 calc R . .
H55B H 0.3993 0.8152 0.6220 0.044 Uiso 1 1 calc R . .
H55C H 0.3805 0.7131 0.6130 0.044 Uiso 1 1 calc R . .
C56 C 0.5922(3) 0.8147(3) 0.63802(18) 0.0273(9) Uani 1 1 d . . .
H56A H 0.5686 0.7713 0.6614 0.041 Uiso 1 1 calc R . .
H56B H 0.6002 0.8751 0.6679 0.041 Uiso 1 1 calc R . .
H56C H 0.6614 0.8207 0.6261 0.041 Uiso 1 1 calc R . .
C57 C 0.5406(3) 0.8375(2) 0.52885(17) 0.0203(8) Uani 1 1 d . . .
C58 C 0.4797(4) 0.8937(3) 0.52980(19) 0.0312(9) Uani 1 1 d . . .
H58A H 0.4979 0.9220 0.4960 0.047 Uiso 1 1 calc R . .
H58B H 0.4996 0.9421 0.5749 0.047 Uiso 1 1 calc R . .
H58C H 0.4023 0.8534 0.5192 0.047 Uiso 1 1 calc R . .
C59 C 0.6607(3) 0.8973(3) 0.53975(19) 0.0276(9) Uani 1 1 d . . .
H59A H 0.6988 0.8591 0.5355 0.041 Uiso 1 1 calc R . .
H59B H 0.6863 0.9458 0.5851 0.041 Uiso 1 1 calc R . .
H59C H 0.6744 0.9255 0.5057 0.041 Uiso 1 1 calc R . .
C60 C 0.3985(3) 0.4919(2) 0.22737(17) 0.0158(7) Uani 1 1 d . . .
C61 C 0.3618(3) 0.4096(2) 0.10916(17) 0.0176(7) Uani 1 1 d . . .
C62 C 0.2612(3) 0.3319(2) 0.05899(18) 0.0232(8) Uani 1 1 d . . .
H62A H 0.2604 0.2725 0.0539 0.035 Uiso 1 1 calc R . .
H62B H 0.2607 0.3386 0.0150 0.035 Uiso 1 1 calc R . .
H62C H 0.1976 0.3343 0.0756 0.035 Uiso 1 1 calc R . .
C63 C 0.4608(3) 0.3975(3) 0.08975(19) 0.0232(8) Uani 1 1 d . . .
H63A H 0.5258 0.4492 0.1213 0.035 Uiso 1 1 calc R . .
H63B H 0.4645 0.3958 0.0435 0.035 Uiso 1 1 calc R . .
H63C H 0.4558 0.3396 0.0920 0.035 Uiso 1 1 calc R . .
C64 C 0.3721(3) 0.5075(2) 0.12245(16) 0.0177(7) Uani 1 1 d . . .
C65 C 0.2649(3) 0.5099(3) 0.10873(18) 0.0231(8) Uani 1 1 d . . .
H65A H 0.2160 0.4788 0.1340 0.035 Uiso 1 1 calc R . .
H65B H 0.2333 0.4783 0.0601 0.035 Uiso 1 1 calc R . .
H65C H 0.2765 0.5741 0.1232 0.035 Uiso 1 1 calc R . .
C66 C 0.4528(3) 0.5625(3) 0.08946(19) 0.0241(8) Uani 1 1 d . . .
H66A H 0.4552 0.6238 0.1017 0.036 Uiso 1 1 calc R . .
H66B H 0.4316 0.5304 0.0401 0.036 Uiso 1 1 calc R . .
H66C H 0.5241 0.5690 0.1051 0.036 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
La1 O1 2.44(7) . ?
La1 O8 2.449(2) . ?
La1 O3 2.45(7) . ?
La1 O5 2.457(2) . ?
La1 O1' 2.46(13) . ?
La1 O3' 2.47(14) . ?
La1 O4 2.483(14) . ?
La1 O7 2.503(2) . ?
La1 O2' 2.51(3) . ?
La1 O4' 2.53(3) . ?
La1 O2 2.534(13) . ?
La1 O6 2.556(2) . ?
La2 O17 2.445(3) . ?
La2 O16 2.472(2) . ?
La2 O15 2.482(2) . ?
La2 O12 2.488(2) . ?
La2 O11 2.496(2) . ?
La2 O14 2.502(2) . ?
La2 O13 2.507(2) . ?
La2 O18 2.528(2) . ?
O1 C2 1.230(5) . ?
O2 C4 1.231(4) . ?
O3 C7 1.230(5) . ?
O4 C9 1.233(5) . ?
F1 C1 1.320(6) . ?
F2 C1 1.325(7) . ?
F3 C1 1.326(7) . ?
F4 C5 1.330(7) . ?
F5 C5 1.309(6) . ?
F6 C5 1.305(7) . ?
F7 C6 1.310(6) . ?
F8 C6 1.325(7) . ?
F9 C6 1.338(7) . ?
F10 C10 1.324(6) . ?
F11 C10 1.322(6) . ?
F12 C10 1.319(6) . ?
C1 C2 1.534(7) . ?
C2 C3 1.381(6) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.542(6) . ?
C6 C7 1.534(7) . ?
C7 C8 1.386(6) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.531(6) . ?
O1' C2' 1.230(5) . ?
O2' C4' 1.230(5) . ?
O3' C7' 1.230(5) . ?
O4' C9' 1.229(5) . ?
F1' C1' 1.319(9) . ?
F2' C1' 1.320(9) . ?
F3' C1' 1.333(8) . ?
F4' C5' 1.342(9) . ?
F5' C5' 1.343(9) . ?
F6' C5' 1.345(9) . ?
F7' C6' 1.316(8) . ?
F8' C6' 1.318(9) . ?
F9' C6' 1.325(9) . ?
F10' C10' 1.328(8) . ?
F11' C10' 1.329(9) . ?
F12' C10' 1.340(8) . ?
C1' C2' 1.532(9) . ?
C2' C3' 1.403(8) . ?
C3' C4' 1.408(8) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.541(9) . ?
C6' C7' 1.526(9) . ?
C7' C8' 1.391(8) . ?
C8' C9' 1.396(9) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.545(9) . ?
O5 C12 1.251(4) . ?
O6 C14 1.247(4) . ?
O7 N1 1.294(4) . ?
O8 N3 1.301(4) . ?
O9 N2 1.262(4) . ?
O10 N4 1.268(4) . ?
O11 N7 1.299(4) . ?
O12 N5 1.295(4) . ?
O13 C35 1.243(4) . ?
O14 C37 1.246(4) . ?
O15 C40 1.238(4) . ?
O16 C42 1.245(4) . ?
O17 C45 1.249(5) . ?
O18 C47 1.241(4) . ?
O19 N8 1.267(4) . ?
O20 N6 1.266(4) . ?
O21 C16 1.365(4) . ?
O21 C19 1.375(4) . ?
N1 C20 1.327(4) . ?
N1 C21 1.499(4) . ?
N2 C20 1.357(4) . ?
N2 C24 1.497(4) . ?
N3 C27 1.322(4) . ?
N3 C28 1.495(4) . ?
N4 C27 1.368(4) . ?
N4 C31 1.494(4) . ?
O22 C49 1.360(4) . ?
O22 C52 1.373(4) . ?
N7 C60 1.327(4) . ?
N7 C64 1.501(4) . ?
N8 C60 1.355(4) . ?
N8 C61 1.501(4) . ?
N5 C53 1.330(4) . ?
N5 C57 1.502(4) . ?
N6 C53 1.350(4) . ?
N6 C54 1.500(4) . ?
F13 C11 1.333(5) . ?
F14 C11 1.326(5) . ?
F15 C11 1.320(5) . ?
F16 C15 1.330(4) . ?
F17 C15 1.329(4) . ?
F18 C15 1.324(5) . ?
F19 C44 1.325(5) . ?
F20 C44 1.320(6) . ?
F21 C44 1.314(5) . ?
F22 C48 1.334(5) . ?
F23 C48 1.313(5) . ?
F24 C48 1.317(5) . ?
F25 C43 1.328(5) . ?
F26 C43 1.331(5) . ?
F27 C43 1.322(5) . ?
F28 C39 1.329(4) . ?
F29 C39 1.334(4) . ?
F30 C39 1.325(4) . ?
F31 C38 1.334(4) . ?
F32 C38 1.327(5) . ?
F33 C38 1.333(5) . ?
F34 C34 1.324(4) . ?
F35 C34 1.331(4) . ?
F36 C34 1.334(4) . ?
C11 C12 1.529(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.539(5) . ?
C16 C17 1.353(5) . ?
C16 C20 1.431(5) . ?
C17 C18 1.407(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.352(5) . ?
C18 H18 0.9500 . ?
C19 C27 1.421(5) . ?
C21 C23 1.520(5) . ?
C21 C22 1.524(5) . ?
C21 C24 1.556(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.521(5) . ?
C24 C26 1.528(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.512(5) . ?
C28 C30 1.525(5) . ?
C28 C31 1.559(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.512(5) . ?
C31 C32 1.523(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.535(5) . ?
C35 C36 1.389(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.527(5) . ?
C39 C40 1.533(5) . ?
C40 C41 1.385(5) . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.535(5) . ?
C44 C45 1.530(5) . ?
C45 C46 1.369(6) . ?
C46 C47 1.391(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.532(5) . ?
C49 C50 1.346(5) . ?
C49 C53 1.442(5) . ?
C50 C51 1.419(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.345(5) . ?
C51 H51 0.9500 . ?
C52 C60 1.433(5) . ?
C54 C56 1.517(5) . ?
C54 C55 1.522(5) . ?
C54 C57 1.557(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.510(5) . ?
C57 C59 1.521(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C62 1.516(5) . ?
C61 C63 1.529(5) . ?
C61 C64 1.548(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C66 1.511(5) . ?
C64 C65 1.523(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O8 148.8(15) . . ?
O1 La1 O3 78(3) . . ?
O8 La1 O3 83.3(18) . . ?
O1 La1 O5 81(2) . . ?
O8 La1 O5 128.17(8) . . ?
O3 La1 O5 139.1(11) . . ?
O1 La1 O1' 2(5) . . ?
O8 La1 O1' 151(3) . . ?
O3 La1 O1' 80(5) . . ?
O5 La1 O1' 79(4) . . ?
O1 La1 O3' 79(4) . . ?
O8 La1 O3' 82(3) . . ?
O3 La1 O3' 2.7(13) . . ?
O5 La1 O3' 142(2) . . ?
O1' La1 O3' 80(6) . . ?
O1 La1 O4 72.2(9) . . ?
O8 La1 O4 122.7(3) . . ?
O3 La1 O4 66.6(8) . . ?
O5 La1 O4 73.6(3) . . ?
O1' La1 O4 71.4(16) . . ?
O3' La1 O4 69.3(13) . . ?
O1 La1 O7 82.6(18) . . ?
O8 La1 O7 94.53(8) . . ?
O3 La1 O7 137.7(7) . . ?
O5 La1 O7 72.61(8) . . ?
O1' La1 O7 82(3) . . ?
O3' La1 O7 135.4(12) . . ?
O4 La1 O7 140.4(3) . . ?
O1 La1 O2' 69.9(9) . . ?
O8 La1 O2' 126.4(6) . . ?
O3 La1 O2' 69.9(10) . . ?
O5 La1 O2' 70.0(6) . . ?
O1' La1 O2' 69.0(14) . . ?
O3' La1 O2' 72.5(15) . . ?
O4 La1 O2' 4.1(9) . . ?
O7 La1 O2' 136.3(6) . . ?
O1 La1 O4' 72.6(10) . . ?
O8 La1 O4' 77.3(5) . . ?
O3 La1 O4' 68.9(7) . . ?
O5 La1 O4' 135.8(7) . . ?
O1' La1 O4' 74.4(18) . . ?
O3' La1 O4' 66.3(10) . . ?
O4 La1 O4' 127.3(5) . . ?
O7 La1 O4' 69.5(6) . . ?
O2' La1 O4' 128.3(9) . . ?
O1 La1 O2 67.8(9) . . ?
O8 La1 O2 82.3(2) . . ?
O3 La1 O2 69.9(6) . . ?
O5 La1 O2 131.7(3) . . ?
O1' La1 O2 69.5(16) . . ?
O3' La1 O2 67.5(11) . . ?
O4 La1 O2 125.2(5) . . ?
O7 La1 O2 68.0(3) . . ?
O2' La1 O2 125.8(5) . . ?
O4' La1 O2 5.0(8) . . ?
O1 La1 O6 135.6(6) . . ?
O8 La1 O6 73.53(7) . . ?
O3 La1 O6 104.6(12) . . ?
O5 La1 O6 68.22(8) . . ?
O1' La1 O6 134.0(11) . . ?
O3' La1 O6 106(2) . . ?
O4 La1 O6 69.1(3) . . ?
O7 La1 O6 115.21(7) . . ?
O2' La1 O6 70.0(6) . . ?
O4' La1 O6 150.7(5) . . ?
O2 La1 O6 155.7(2) . . ?
O17 La2 O16 90.60(8) . . ?
O17 La2 O15 72.73(9) . . ?
O16 La2 O15 68.71(8) . . ?
O17 La2 O12 143.31(8) . . ?
O16 La2 O12 79.68(8) . . ?
O15 La2 O12 132.87(8) . . ?
O17 La2 O11 77.77(8) . . ?
O16 La2 O11 148.43(8) . . ?
O15 La2 O11 132.37(8) . . ?
O12 La2 O11 92.23(8) . . ?
O17 La2 O14 142.87(8) . . ?
O16 La2 O14 84.31(8) . . ?
O15 La2 O14 71.17(8) . . ?
O12 La2 O14 71.74(8) . . ?
O11 La2 O14 122.28(8) . . ?
O17 La2 O13 92.83(8) . . ?
O16 La2 O13 138.39(8) . . ?
O15 La2 O13 72.85(8) . . ?
O12 La2 O13 117.84(8) . . ?
O11 La2 O13 72.18(8) . . ?
O14 La2 O13 68.52(8) . . ?
O17 La2 O18 68.79(8) . . ?
O16 La2 O18 75.13(8) . . ?
O15 La2 O18 125.92(8) . . ?
O12 La2 O18 74.52(8) . . ?
O11 La2 O18 73.30(8) . . ?
O14 La2 O18 143.03(7) . . ?
O13 La2 O18 143.61(8) . . ?
C2 O1 La1 137(6) . . ?
C4 O2 La1 132.6(9) . . ?
C7 O3 La1 134(6) . . ?
C9 O4 La1 133.7(11) . . ?
F1 C1 F2 109.8(6) . . ?
F1 C1 F3 108.4(6) . . ?
F2 C1 F3 107.3(6) . . ?
F1 C1 C2 110.6(5) . . ?
F2 C1 C2 108.8(6) . . ?
F3 C1 C2 111.8(5) . . ?
O1 C2 C3 126(3) . . ?
O1 C2 C1 114(4) . . ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
O2 C4 C3 127.6(7) . . ?
O2 C4 C5 115.7(8) . . ?
C3 C4 C5 116.5(4) . . ?
F6 C5 F5 107.7(5) . . ?
F6 C5 F4 107.1(6) . . ?
F5 C5 F4 106.9(6) . . ?
F6 C5 C4 111.0(6) . . ?
F5 C5 C4 114.3(5) . . ?
F4 C5 C4 109.6(6) . . ?
F7 C6 F8 105.4(6) . . ?
F7 C6 F9 106.8(6) . . ?
F8 C6 F9 106.9(6) . . ?
F7 C6 C7 112.1(5) . . ?
F8 C6 C7 112.5(6) . . ?
F9 C6 C7 112.8(7) . . ?
O3 C7 C8 127(3) . . ?
O3 C7 C6 116(3) . . ?
C8 C7 C6 117.2(5) . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
O4 C9 C8 127.4(9) . . ?
O4 C9 C10 115.4(9) . . ?
C8 C9 C10 117.2(4) . . ?
F12 C10 F11 107.4(5) . . ?
F12 C10 F10 110.3(5) . . ?
F11 C10 F10 106.4(5) . . ?
F12 C10 C9 106.3(5) . . ?
F11 C10 C9 112.3(5) . . ?
F10 C10 C9 114.0(5) . . ?
C2' O1' La1 135(10) . . ?
C4' O2' La1 133(2) . . ?
C7' O3' La1 132(10) . . ?
C9' O4' La1 129.1(19) . . ?
F1' C1' F2' 108.4(9) . . ?
F1' C1' F3' 106.5(8) . . ?
F2' C1' F3' 108.3(8) . . ?
F1' C1' C2' 112.5(8) . . ?
F2' C1' C2' 109.0(14) . . ?
F3' C1' C2' 112.0(9) . . ?
O1' C2' C3' 127(5) . . ?
O1' C2' C1' 116(6) . . ?
C3' C2' C1' 117.5(7) . . ?
C2' C3' C4' 121.2(9) . . ?
C2' C3' H3' 119.4 . . ?
C4' C3' H3' 119.4 . . ?
O2' C4' C3' 129.1(19) . . ?
O2' C4' C5' 113.3(19) . . ?
C3' C4' C5' 117.3(8) . . ?
F4' C5' F5' 104.1(8) . . ?
F4' C5' F6' 104.0(8) . . ?
F5' C5' F6' 105.3(8) . . ?
F4' C5' C4' 113.7(10) . . ?
F5' C5' C4' 111.8(10) . . ?
F6' C5' C4' 116.8(12) . . ?
F7' C6' F8' 109.5(9) . . ?
F7' C6' F9' 109.0(9) . . ?
F8' C6' F9' 108.2(9) . . ?
F7' C6' C7' 111.3(9) . . ?
F8' C6' C7' 113.8(12) . . ?
F9' C6' C7' 104.8(15) . . ?
O3' C7' C8' 126(5) . . ?
O3' C7' C6' 116(5) . . ?
C8' C7' C6' 118.0(7) . . ?
C7' C8' C9' 120.1(8) . . ?
C7' C8' H8' 119.9 . . ?
C9' C8' H8' 119.9 . . ?
O4' C9' C8' 128.6(18) . . ?
O4' C9' C10' 114.6(17) . . ?
C8' C9' C10' 116.7(8) . . ?
F10' C10' F11' 106.0(7) . . ?
F10' C10' F12' 105.6(7) . . ?
F11' C10' F12' 109.0(8) . . ?
F10' C10' C9' 112.2(8) . . ?
F11' C10' C9' 115.8(9) . . ?
F12' C10' C9' 107.8(8) . . ?
C12 O5 La1 131.6(2) . . ?
C14 O6 La1 131.4(2) . . ?
N1 O7 La1 129.05(18) . . ?
N3 O8 La1 134.35(19) . . ?
N7 O11 La2 133.99(19) . . ?
N5 O12 La2 131.86(19) . . ?
C35 O13 La2 133.9(2) . . ?
C37 O14 La2 133.6(2) . . ?
C40 O15 La2 136.6(2) . . ?
C42 O16 La2 136.6(2) . . ?
C45 O17 La2 137.8(2) . . ?
C47 O18 La2 134.8(2) . . ?
C16 O21 C19 105.4(2) . . ?
O7 N1 C20 125.9(3) . . ?
O7 N1 C21 120.5(3) . . ?
C20 N1 C21 113.0(3) . . ?
O9 N2 C20 125.0(3) . . ?
O9 N2 C24 123.2(3) . . ?
C20 N2 C24 111.0(3) . . ?
O8 N3 C27 125.9(3) . . ?
O8 N3 C28 120.0(3) . . ?
C27 N3 C28 113.8(3) . . ?
O10 N4 C27 124.5(3) . . ?
O10 N4 C31 123.3(3) . . ?
C27 N4 C31 111.4(3) . . ?
C49 O22 C52 105.3(2) . . ?
O11 N7 C60 126.0(3) . . ?
O11 N7 C64 120.6(3) . . ?
C60 N7 C64 113.2(3) . . ?
O19 N8 C60 124.8(3) . . ?
O19 N8 C61 122.9(3) . . ?
C60 N8 C61 111.8(3) . . ?
O12 N5 C53 125.6(3) . . ?
O12 N5 C57 121.1(3) . . ?
C53 N5 C57 112.9(3) . . ?
O20 N6 C53 125.2(3) . . ?
O20 N6 C54 122.4(3) . . ?
C53 N6 C54 112.1(3) . . ?
F15 C11 F14 107.6(4) . . ?
F15 C11 F13 107.1(4) . . ?
F14 C11 F13 108.0(4) . . ?
F15 C11 C12 110.7(4) . . ?
F14 C11 C12 109.9(3) . . ?
F13 C11 C12 113.3(3) . . ?
O5 C12 C13 128.4(3) . . ?
O5 C12 C11 112.6(3) . . ?
C13 C12 C11 119.0(3) . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O6 C14 C13 128.9(3) . . ?
O6 C14 C15 113.9(3) . . ?
C13 C14 C15 117.2(3) . . ?
F18 C15 F17 107.4(3) . . ?
F18 C15 F16 107.1(3) . . ?
F17 C15 F16 107.4(3) . . ?
F18 C15 C14 111.1(3) . . ?
F17 C15 C14 110.0(3) . . ?
F16 C15 C14 113.6(3) . . ?
C17 C16 O21 110.9(3) . . ?
C17 C16 C20 131.9(3) . . ?
O21 C16 C20 117.1(3) . . ?
C16 C17 C18 106.4(3) . . ?
C16 C17 H17 126.8 . . ?
C18 C17 H17 126.8 . . ?
C19 C18 C17 106.7(3) . . ?
C19 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
C18 C19 O21 110.5(3) . . ?
C18 C19 C27 132.2(3) . . ?
O21 C19 C27 117.1(3) . . ?
N1 C20 N2 109.4(3) . . ?
N1 C20 C16 127.4(3) . . ?
N2 C20 C16 123.2(3) . . ?
N1 C21 C23 109.1(3) . . ?
N1 C21 C22 106.5(3) . . ?
C23 C21 C22 110.2(3) . . ?
N1 C21 C24 100.7(3) . . ?
C23 C21 C24 114.7(3) . . ?
C22 C21 C24 114.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 109.3(3) . . ?
N2 C24 C26 105.7(3) . . ?
C25 C24 C26 110.2(3) . . ?
N2 C24 C21 101.5(3) . . ?
C25 C24 C21 114.9(3) . . ?
C26 C24 C21 114.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 N4 108.2(3) . . ?
N3 C27 C19 128.5(3) . . ?
N4 C27 C19 123.2(3) . . ?
N3 C28 C29 108.9(3) . . ?
N3 C28 C30 106.9(3) . . ?
C29 C28 C30 110.1(3) . . ?
N3 C28 C31 100.3(3) . . ?
C29 C28 C31 115.6(3) . . ?
C30 C28 C31 114.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C33 109.4(3) . . ?
N4 C31 C32 105.6(3) . . ?
C33 C31 C32 111.1(3) . . ?
N4 C31 C28 101.0(3) . . ?
C33 C31 C28 114.9(3) . . ?
C32 C31 C28 113.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F34 C34 F35 107.5(3) . . ?
F34 C34 F36 107.7(3) . . ?
F35 C34 F36 107.1(3) . . ?
F34 C34 C35 114.0(3) . . ?
F35 C34 C35 110.6(3) . . ?
F36 C34 C35 109.6(3) . . ?
O13 C35 C36 128.6(3) . . ?
O13 C35 C34 113.9(3) . . ?
C36 C35 C34 117.4(3) . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O14 C37 C36 128.5(3) . . ?
O14 C37 C38 113.0(3) . . ?
C36 C37 C38 118.5(3) . . ?
F32 C38 F33 107.2(3) . . ?
F32 C38 F31 107.2(3) . . ?
F33 C38 F31 107.4(3) . . ?
F32 C38 C37 111.2(3) . . ?
F33 C38 C37 109.6(3) . . ?
F31 C38 C37 113.9(3) . . ?
F30 C39 F28 107.3(3) . . ?
F30 C39 F29 106.8(3) . . ?
F28 C39 F29 106.5(3) . . ?
F30 C39 C40 111.6(3) . . ?
F28 C39 C40 114.2(3) . . ?
F29 C39 C40 110.0(3) . . ?
O15 C40 C41 128.5(3) . . ?
O15 C40 C39 113.5(3) . . ?
C41 C40 C39 118.0(3) . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
O16 C42 C41 128.5(3) . . ?
O16 C42 C43 115.0(3) . . ?
C41 C42 C43 116.4(3) . . ?
F27 C43 F25 107.7(3) . . ?
F27 C43 F26 107.4(3) . . ?
F25 C43 F26 107.0(3) . . ?
F27 C43 C42 110.2(3) . . ?
F25 C43 C42 111.7(3) . . ?
F26 C43 C42 112.5(3) . . ?
F21 C44 F20 107.0(4) . . ?
F21 C44 F19 106.1(4) . . ?
F20 C44 F19 107.0(4) . . ?
F21 C44 C45 111.7(3) . . ?
F20 C44 C45 114.2(4) . . ?
F19 C44 C45 110.3(3) . . ?
O17 C45 C46 128.0(3) . . ?
O17 C45 C44 113.3(4) . . ?
C46 C45 C44 118.7(4) . . ?
C45 C46 C47 121.9(3) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
O18 C47 C46 128.3(4) . . ?
O18 C47 C48 115.8(3) . . ?
C46 C47 C48 115.9(3) . . ?
F23 C48 F24 107.3(4) . . ?
F23 C48 F22 107.6(4) . . ?
F24 C48 F22 105.6(3) . . ?
F23 C48 C47 111.2(3) . . ?
F24 C48 C47 113.3(3) . . ?
F22 C48 C47 111.5(3) . . ?
C50 C49 O22 111.5(3) . . ?
C50 C49 C53 131.5(3) . . ?
O22 C49 C53 117.1(3) . . ?
C49 C50 C51 106.0(3) . . ?
C49 C50 H50 127.0 . . ?
C51 C50 H50 127.0 . . ?
C52 C51 C50 106.5(3) . . ?
C52 C51 H51 126.7 . . ?
C50 C51 H51 126.7 . . ?
C51 C52 O22 110.7(3) . . ?
C51 C52 C60 132.3(3) . . ?
O22 C52 C60 116.9(3) . . ?
N5 C53 N6 109.1(3) . . ?
N5 C53 C49 127.2(3) . . ?
N6 C53 C49 123.7(3) . . ?
N6 C54 C56 109.6(3) . . ?
N6 C54 C55 105.6(3) . . ?
C56 C54 C55 109.8(3) . . ?
N6 C54 C57 101.2(2) . . ?
C56 C54 C57 115.0(3) . . ?
C55 C54 C57 114.8(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 C58 108.5(3) . . ?
N5 C57 C59 106.7(3) . . ?
C58 C57 C59 110.2(3) . . ?
N5 C57 C54 100.9(3) . . ?
C58 C57 C54 115.1(3) . . ?
C59 C57 C54 114.6(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 N8 108.7(3) . . ?
N7 C60 C52 127.6(3) . . ?
N8 C60 C52 123.7(3) . . ?
N8 C61 C62 110.4(3) . . ?
N8 C61 C63 106.1(3) . . ?
C62 C61 C63 109.9(3) . . ?
N8 C61 C64 101.2(3) . . ?
C62 C61 C64 114.6(3) . . ?
C63 C61 C64 113.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 C66 108.7(3) . . ?
N7 C64 C65 106.2(3) . . ?
C66 C64 C65 110.8(3) . . ?
N7 C64 C61 100.9(3) . . ?
C66 C64 C61 115.4(3) . . ?
C65 C64 C61 113.9(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 La1 O1 C2 -8(10) . . . . ?
O3 La1 O1 C2 47(7) . . . . ?
O5 La1 O1 C2 -168(7) . . . . ?
O1' La1 O1 C2 -177(100) . . . . ?
O3' La1 O1 C2 44(7) . . . . ?
O4 La1 O1 C2 116(8) . . . . ?
O7 La1 O1 C2 -95(7) . . . . ?
O2' La1 O1 C2 120(8) . . . . ?
O4' La1 O1 C2 -24(6) . . . . ?
O2 La1 O1 C2 -26(6) . . . . ?
O6 La1 O1 C2 146(4) . . . . ?
O1 La1 O2 C4 25(3) . . . . ?
O8 La1 O2 C4 -146.3(13) . . . . ?
O3 La1 O2 C4 -61(2) . . . . ?
O5 La1 O2 C4 78.1(14) . . . . ?
O1' La1 O2 C4 26(5) . . . . ?
O3' La1 O2 C4 -62(4) . . . . ?
O4 La1 O2 C4 -21.4(12) . . . . ?
O7 La1 O2 C4 115.6(13) . . . . ?
O2' La1 O2 C4 -16(2) . . . . ?
O4' La1 O2 C4 -138(11) . . . . ?
O6 La1 O2 C4 -141.6(8) . . . . ?
O1 La1 O3 C7 39(4) . . . . ?
O8 La1 O3 C7 -166(4) . . . . ?
O5 La1 O3 C7 -22(6) . . . . ?
O1' La1 O3 C7 38(4) . . . . ?
O3' La1 O3 C7 136(100) . . . . ?
O4 La1 O3 C7 -36(3) . . . . ?
O7 La1 O3 C7 104(2) . . . . ?
O2' La1 O3 C7 -34(3) . . . . ?
O4' La1 O3 C7 115(5) . . . . ?
O2 La1 O3 C7 109(5) . . . . ?
O6 La1 O3 C7 -95(4) . . . . ?
O1 La1 O4 C9 -55(3) . . . . ?
O8 La1 O4 C9 94.9(12) . . . . ?
O3 La1 O4 C9 30(2) . . . . ?
O5 La1 O4 C9 -139.9(12) . . . . ?
O1' La1 O4 C9 -56(5) . . . . ?
O3' La1 O4 C9 30(4) . . . . ?
O7 La1 O4 C9 -107.7(11) . . . . ?
O2' La1 O4 C9 -110(13) . . . . ?
O4' La1 O4 C9 -4(2) . . . . ?
O2 La1 O4 C9 -10.0(11) . . . . ?
O6 La1 O4 C9 147.6(12) . . . . ?
La1 O1 C2 C3 21(10) . . . . ?
La1 O1 C2 C1 -163(4) . . . . ?
F1 C1 C2 O1 50(5) . . . . ?
F2 C1 C2 O1 -70(5) . . . . ?
F3 C1 C2 O1 171(5) . . . . ?
F1 C1 C2 C3 -133.4(6) . . . . ?
F2 C1 C2 C3 105.8(8) . . . . ?
F3 C1 C2 C3 -12.5(9) . . . . ?
O1 C2 C3 C4 1(6) . . . . ?
C1 C2 C3 C4 -174.7(6) . . . . ?
La1 O2 C4 C3 -20.8(19) . . . . ?
La1 O2 C4 C5 164.9(8) . . . . ?
C2 C3 C4 O2 0.4(14) . . . . ?
C2 C3 C4 C5 174.7(6) . . . . ?
O2 C4 C5 F6 -40.7(11) . . . . ?
C3 C4 C5 F6 144.4(7) . . . . ?
O2 C4 C5 F5 -162.6(10) . . . . ?
C3 C4 C5 F5 22.4(9) . . . . ?
O2 C4 C5 F4 77.4(11) . . . . ?
C3 C4 C5 F4 -97.5(7) . . . . ?
La1 O3 C7 C8 30(7) . . . . ?
La1 O3 C7 C6 -151.6(16) . . . . ?
F7 C6 C7 O3 38(5) . . . . ?
F8 C6 C7 O3 157(5) . . . . ?
F9 C6 C7 O3 -82(5) . . . . ?
F7 C6 C7 C8 -143.8(6) . . . . ?
F8 C6 C7 C8 -25.4(8) . . . . ?
F9 C6 C7 C8 95.7(7) . . . . ?
O3 C7 C8 C9 3(5) . . . . ?
C6 C7 C8 C9 -174.7(6) . . . . ?
La1 O4 C9 C8 -18.5(17) . . . . ?
La1 O4 C9 C10 160.7(7) . . . . ?
C7 C8 C9 O4 -8.8(13) . . . . ?
C7 C8 C9 C10 172.0(5) . . . . ?
O4 C9 C10 F12 62.2(10) . . . . ?
C8 C9 C10 F12 -118.5(6) . . . . ?
O4 C9 C10 F11 -54.9(10) . . . . ?
C8 C9 C10 F11 124.4(6) . . . . ?
O4 C9 C10 F10 -176.0(9) . . . . ?
C8 C9 C10 F10 3.3(8) . . . . ?
O1 La1 O1' C2' -88(100) . . . . ?
O8 La1 O1' C2' -100(6) . . . . ?
O3 La1 O1' C2' -44(12) . . . . ?
O5 La1 O1' C2' 101(12) . . . . ?
O3' La1 O1' C2' -47(12) . . . . ?
O4 La1 O1' C2' 25(11) . . . . ?
O7 La1 O1' C2' 174(13) . . . . ?
O2' La1 O1' C2' 28(11) . . . . ?
O4' La1 O1' C2' -115(14) . . . . ?
O2 La1 O1' C2' -116(14) . . . . ?
O6 La1 O1' C2' 57(17) . . . . ?
O1 La1 O2' C4' -19(3) . . . . ?
O8 La1 O2' C4' 130(2) . . . . ?
O3 La1 O2' C4' 65(3) . . . . ?
O5 La1 O2' C4' -107(2) . . . . ?
O1' La1 O2' C4' -21(5) . . . . ?
O3' La1 O2' C4' 65(4) . . . . ?
O4 La1 O2' C4' 104(13) . . . . ?
O7 La1 O2' C4' -74(3) . . . . ?
O4' La1 O2' C4' 27(2) . . . . ?
O2 La1 O2' C4' 21(3) . . . . ?
O6 La1 O2' C4' -180(3) . . . . ?
O1 La1 O3' C7' -33(8) . . . . ?
O8 La1 O3' C7' 122(8) . . . . ?
O3 La1 O3' C7' -116(100) . . . . ?
O5 La1 O3' C7' -92(4) . . . . ?
O1' La1 O3' C7' -34(8) . . . . ?
O4 La1 O3' C7' -108(9) . . . . ?
O7 La1 O3' C7' 34(11) . . . . ?
O2' La1 O3' C7' -105(9) . . . . ?
O4' La1 O3' C7' 43(6) . . . . ?
O2 La1 O3' C7' 37(6) . . . . ?
O6 La1 O3' C7' -168(7) . . . . ?
O1 La1 O4' C9' 47(3) . . . . ?
O8 La1 O4' C9' -124(2) . . . . ?
O3 La1 O4' C9' -37(3) . . . . ?
O5 La1 O4' C9' 103(2) . . . . ?
O1' La1 O4' C9' 48(5) . . . . ?
O3' La1 O4' C9' -38(4) . . . . ?
O4 La1 O4' C9' -3(3) . . . . ?
O7 La1 O4' C9' 136(2) . . . . ?
O2' La1 O4' C9' 2(2) . . . . ?
O2 La1 O4' C9' 64(9) . . . . ?
O6 La1 O4' C9' -119.1(18) . . . . ?
La1 O1' C2' C3' -26(18) . . . . ?
La1 O1' C2' C1' 158(7) . . . . ?
F1' C1' C2' O1' -157(10) . . . . ?
F2' C1' C2' O1' 82(10) . . . . ?
F3' C1' C2' O1' -37(10) . . . . ?
F1' C1' C2' C3' 26.6(15) . . . . ?
F2' C1' C2' C3' -93.7(12) . . . . ?
F3' C1' C2' C3' 146.5(10) . . . . ?
O1' C2' C3' C4' 2(12) . . . . ?
C1' C2' C3' C4' 178.0(11) . . . . ?
La1 O2' C4' C3' 14(3) . . . . ?
La1 O2' C4' C5' -173.0(15) . . . . ?
C2' C3' C4' O2' 4(3) . . . . ?
C2' C3' C4' C5' -169.6(11) . . . . ?
O2' C4' C5' F4' -112.7(17) . . . . ?
C3' C4' C5' F4' 61.5(15) . . . . ?
O2' C4' C5' F5' 129.8(17) . . . . ?
C3' C4' C5' F5' -55.9(15) . . . . ?
O2' C4' C5' F6' 8(2) . . . . ?
C3' C4' C5' F6' -177.3(11) . . . . ?
La1 O3' C7' C8' -36(13) . . . . ?
La1 O3' C7' C6' 148(3) . . . . ?
F7' C6' C7' O3' -45(9) . . . . ?
F8' C6' C7' O3' -169(9) . . . . ?
F9' C6' C7' O3' 73(9) . . . . ?
F7' C6' C7' C8' 138.7(11) . . . . ?
F8' C6' C7' C8' 14.3(15) . . . . ?
F9' C6' C7' C8' -103.7(12) . . . . ?
O3' C7' C8' C9' -1(11) . . . . ?
C6' C7' C8' C9' 175.0(11) . . . . ?
La1 O4' C9' C8' 28(3) . . . . ?
La1 O4' C9' C10' -151.6(15) . . . . ?
C7' C8' C9' O4' 4(2) . . . . ?
C7' C8' C9' C10' -176.5(10) . . . . ?
O4' C9' C10' F10' 46.6(18) . . . . ?
C8' C9' C10' F10' -133.1(10) . . . . ?
O4' C9' C10' F11' 168.4(16) . . . . ?
C8' C9' C10' F11' -11.2(14) . . . . ?
O4' C9' C10' F12' -69.3(18) . . . . ?
C8' C9' C10' F12' 111.1(11) . . . . ?
O1 La1 O5 C12 -112.3(14) . . . . ?
O8 La1 O5 C12 80.7(3) . . . . ?
O3 La1 O5 C12 -52(2) . . . . ?
O1' La1 O5 C12 -112(3) . . . . ?
O3' La1 O5 C12 -54(5) . . . . ?
O4 La1 O5 C12 -38.3(4) . . . . ?
O7 La1 O5 C12 162.6(3) . . . . ?
O2' La1 O5 C12 -40.5(7) . . . . ?
O4' La1 O5 C12 -165.4(7) . . . . ?
O2 La1 O5 C12 -161.1(4) . . . . ?
O6 La1 O5 C12 35.3(3) . . . . ?
O1 La1 O6 C14 25(3) . . . . ?
O8 La1 O6 C14 -168.4(3) . . . . ?
O3 La1 O6 C14 113.4(16) . . . . ?
O5 La1 O6 C14 -24.1(3) . . . . ?
O1' La1 O6 C14 23(6) . . . . ?
O3' La1 O6 C14 116(3) . . . . ?
O4 La1 O6 C14 55.9(4) . . . . ?
O7 La1 O6 C14 -81.1(3) . . . . ?
O2' La1 O6 C14 51.6(7) . . . . ?
O4' La1 O6 C14 -173.9(12) . . . . ?
O2 La1 O6 C14 -173.2(8) . . . . ?
O1 La1 O7 N1 -99.5(16) . . . . ?
O8 La1 O7 N1 111.8(2) . . . . ?
O3 La1 O7 N1 -163(3) . . . . ?
O5 La1 O7 N1 -16.9(2) . . . . ?
O1' La1 O7 N1 -98(3) . . . . ?
O3' La1 O7 N1 -165(5) . . . . ?
O4 La1 O7 N1 -49.3(6) . . . . ?
O2' La1 O7 N1 -49.1(9) . . . . ?
O4' La1 O7 N1 -173.6(6) . . . . ?
O2 La1 O7 N1 -168.5(3) . . . . ?
O6 La1 O7 N1 37.8(3) . . . . ?
O1 La1 O8 N3 170(4) . . . . ?
O3 La1 O8 N3 115.9(7) . . . . ?
O5 La1 O8 N3 -35.1(3) . . . . ?
O1' La1 O8 N3 171(7) . . . . ?
O3' La1 O8 N3 118.2(14) . . . . ?
O4 La1 O8 N3 59.3(5) . . . . ?
O7 La1 O8 N3 -106.5(3) . . . . ?
O2' La1 O8 N3 57.1(8) . . . . ?
O4' La1 O8 N3 -174.3(7) . . . . ?
O2 La1 O8 N3 -173.6(4) . . . . ?
O6 La1 O8 N3 8.4(3) . . . . ?
O17 La2 O11 N7 106.8(3) . . . . ?
O16 La2 O11 N7 177.4(2) . . . . ?
O15 La2 O11 N7 54.3(3) . . . . ?
O12 La2 O11 N7 -108.9(3) . . . . ?
O14 La2 O11 N7 -39.1(3) . . . . ?
O13 La2 O11 N7 9.7(3) . . . . ?
O18 La2 O11 N7 178.0(3) . . . . ?
O17 La2 O12 N5 -175.9(2) . . . . ?
O16 La2 O12 N5 -99.0(3) . . . . ?
O15 La2 O12 N5 -51.2(3) . . . . ?
O11 La2 O12 N5 111.8(3) . . . . ?
O14 La2 O12 N5 -11.6(2) . . . . ?
O13 La2 O12 N5 40.8(3) . . . . ?
O18 La2 O12 N5 -176.2(3) . . . . ?
O17 La2 O13 C35 125.9(3) . . . . ?
O16 La2 O13 C35 31.8(4) . . . . ?
O15 La2 O13 C35 54.9(3) . . . . ?
O12 La2 O13 C35 -75.0(3) . . . . ?
O11 La2 O13 C35 -157.9(3) . . . . ?
O14 La2 O13 C35 -21.1(3) . . . . ?
O18 La2 O13 C35 -177.0(3) . . . . ?
O17 La2 O14 C37 -40.8(4) . . . . ?
O16 La2 O14 C37 -124.2(3) . . . . ?
O15 La2 O14 C37 -54.8(3) . . . . ?
O12 La2 O14 C37 154.8(3) . . . . ?
O11 La2 O14 C37 74.0(3) . . . . ?
O13 La2 O14 C37 23.6(3) . . . . ?
O18 La2 O14 C37 179.9(3) . . . . ?
O17 La2 O15 C40 94.2(3) . . . . ?
O16 La2 O15 C40 -3.5(3) . . . . ?
O12 La2 O15 C40 -54.8(4) . . . . ?
O11 La2 O15 C40 148.5(3) . . . . ?
O14 La2 O15 C40 -94.6(3) . . . . ?
O13 La2 O15 C40 -167.2(3) . . . . ?
O18 La2 O15 C40 48.0(4) . . . . ?
O17 La2 O16 C42 -66.8(3) . . . . ?
O15 La2 O16 C42 4.4(3) . . . . ?
O12 La2 O16 C42 148.8(3) . . . . ?
O11 La2 O16 C42 -134.0(3) . . . . ?
O14 La2 O16 C42 76.4(3) . . . . ?
O13 La2 O16 C42 28.2(4) . . . . ?
O18 La2 O16 C42 -134.6(3) . . . . ?
O16 La2 O17 C45 -80.0(3) . . . . ?
O15 La2 O17 C45 -147.5(4) . . . . ?
O12 La2 O17 C45 -6.6(4) . . . . ?
O11 La2 O17 C45 70.4(3) . . . . ?
O14 La2 O17 C45 -161.4(3) . . . . ?
O13 La2 O17 C45 141.5(3) . . . . ?
O18 La2 O17 C45 -6.2(3) . . . . ?
O17 La2 O18 C47 2.3(3) . . . . ?
O16 La2 O18 C47 98.9(3) . . . . ?
O15 La2 O18 C47 49.9(3) . . . . ?
O12 La2 O18 C47 -177.9(3) . . . . ?
O11 La2 O18 C47 -80.7(3) . . . . ?
O14 La2 O18 C47 157.4(3) . . . . ?
O13 La2 O18 C47 -61.8(3) . . . . ?
La1 O7 N1 C20 -50.8(4) . . . . ?
La1 O7 N1 C21 119.9(3) . . . . ?
La1 O8 N3 C27 55.3(4) . . . . ?
La1 O8 N3 C28 -131.0(3) . . . . ?
La2 O11 N7 C60 55.7(4) . . . . ?
La2 O11 N7 C64 -131.1(3) . . . . ?
La2 O12 N5 C53 -54.8(4) . . . . ?
La2 O12 N5 C57 117.4(3) . . . . ?
La1 O5 C12 C13 -36.2(5) . . . . ?
La1 O5 C12 C11 145.2(3) . . . . ?
F15 C11 C12 O5 66.3(4) . . . . ?
F14 C11 C12 O5 -52.4(5) . . . . ?
F13 C11 C12 O5 -173.3(4) . . . . ?
F15 C11 C12 C13 -112.5(4) . . . . ?
F14 C11 C12 C13 128.8(4) . . . . ?
F13 C11 C12 C13 7.9(6) . . . . ?
O5 C12 C13 C14 5.0(6) . . . . ?
C11 C12 C13 C14 -176.4(4) . . . . ?
La1 O6 C14 C13 12.2(5) . . . . ?
La1 O6 C14 C15 -167.8(2) . . . . ?
C12 C13 C14 O6 6.7(6) . . . . ?
C12 C13 C14 C15 -173.3(3) . . . . ?
O6 C14 C15 F18 64.7(4) . . . . ?
C13 C14 C15 F18 -115.3(4) . . . . ?
O6 C14 C15 F17 -54.1(4) . . . . ?
C13 C14 C15 F17 125.8(3) . . . . ?
O6 C14 C15 F16 -174.5(3) . . . . ?
C13 C14 C15 F16 5.5(5) . . . . ?
C19 O21 C16 C17 0.2(4) . . . . ?
C19 O21 C16 C20 -176.8(3) . . . . ?
O21 C16 C17 C18 -0.1(4) . . . . ?
C20 C16 C17 C18 176.4(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 O21 0.2(4) . . . . ?
C17 C18 C19 C27 174.7(4) . . . . ?
C16 O21 C19 C18 -0.2(4) . . . . ?
C16 O21 C19 C27 -175.7(3) . . . . ?
O7 N1 C20 N2 174.5(3) . . . . ?
C21 N1 C20 N2 3.2(4) . . . . ?
O7 N1 C20 C16 -7.3(5) . . . . ?
C21 N1 C20 C16 -178.6(3) . . . . ?
O9 N2 C20 N1 -178.3(3) . . . . ?
C24 N2 C20 N1 11.2(4) . . . . ?
O9 N2 C20 C16 3.4(5) . . . . ?
C24 N2 C20 C16 -167.1(3) . . . . ?
C17 C16 C20 N1 179.7(4) . . . . ?
O21 C16 C20 N1 -4.0(5) . . . . ?
C17 C16 C20 N2 -2.3(6) . . . . ?
O21 C16 C20 N2 174.0(3) . . . . ?
O7 N1 C21 C23 52.1(4) . . . . ?
C20 N1 C21 C23 -136.1(3) . . . . ?
O7 N1 C21 C22 -66.9(4) . . . . ?
C20 N1 C21 C22 104.8(3) . . . . ?
O7 N1 C21 C24 173.2(3) . . . . ?
C20 N1 C21 C24 -15.1(4) . . . . ?
O9 N2 C24 C25 47.8(4) . . . . ?
C20 N2 C24 C25 -141.5(3) . . . . ?
O9 N2 C24 C26 -70.8(4) . . . . ?
C20 N2 C24 C26 99.9(3) . . . . ?
O9 N2 C24 C21 169.6(3) . . . . ?
C20 N2 C24 C21 -19.7(4) . . . . ?
N1 C21 C24 N2 19.3(3) . . . . ?
C23 C21 C24 N2 136.3(3) . . . . ?
C22 C21 C24 N2 -94.6(3) . . . . ?
N1 C21 C24 C25 137.1(3) . . . . ?
C23 C21 C24 C25 -105.9(4) . . . . ?
C22 C21 C24 C25 23.2(4) . . . . ?
N1 C21 C24 C26 -94.0(3) . . . . ?
C23 C21 C24 C26 23.0(4) . . . . ?
C22 C21 C24 C26 152.1(3) . . . . ?
O8 N3 C27 N4 177.8(3) . . . . ?
C28 N3 C27 N4 3.7(4) . . . . ?
O8 N3 C27 C19 -6.1(5) . . . . ?
C28 N3 C27 C19 179.8(3) . . . . ?
O10 N4 C27 N3 -178.4(3) . . . . ?
C31 N4 C27 N3 12.2(4) . . . . ?
O10 N4 C27 C19 5.3(5) . . . . ?
C31 N4 C27 C19 -164.2(3) . . . . ?
C18 C19 C27 N3 -162.2(4) . . . . ?
O21 C19 C27 N3 12.0(5) . . . . ?
C18 C19 C27 N4 13.4(6) . . . . ?
O21 C19 C27 N4 -172.4(3) . . . . ?
O8 N3 C28 C29 47.2(4) . . . . ?
C27 N3 C28 C29 -138.4(3) . . . . ?
O8 N3 C28 C30 -71.8(4) . . . . ?
C27 N3 C28 C30 102.6(3) . . . . ?
O8 N3 C28 C31 169.0(3) . . . . ?
C27 N3 C28 C31 -16.6(4) . . . . ?
O10 N4 C31 C33 47.3(4) . . . . ?
C27 N4 C31 C33 -143.1(3) . . . . ?
O10 N4 C31 C32 -72.4(4) . . . . ?
C27 N4 C31 C32 97.2(3) . . . . ?
O10 N4 C31 C28 168.8(3) . . . . ?
C27 N4 C31 C28 -21.6(3) . . . . ?
N3 C28 C31 N4 21.0(3) . . . . ?
C29 C28 C31 N4 138.0(3) . . . . ?
C30 C28 C31 N4 -92.9(3) . . . . ?
N3 C28 C31 C33 138.6(3) . . . . ?
C29 C28 C31 C33 -104.4(4) . . . . ?
C30 C28 C31 C33 24.7(4) . . . . ?
N3 C28 C31 C32 -91.6(3) . . . . ?
C29 C28 C31 C32 25.3(4) . . . . ?
C30 C28 C31 C32 154.4(3) . . . . ?
La2 O13 C35 C36 14.2(6) . . . . ?
La2 O13 C35 C34 -168.9(2) . . . . ?
F34 C34 C35 O13 174.6(3) . . . . ?
F35 C34 C35 O13 53.3(4) . . . . ?
F36 C34 C35 O13 -64.6(4) . . . . ?
F34 C34 C35 C36 -8.1(5) . . . . ?
F35 C34 C35 C36 -129.4(3) . . . . ?
F36 C34 C35 C36 112.7(4) . . . . ?
O13 C35 C36 C37 4.7(6) . . . . ?
C34 C35 C36 C37 -172.1(3) . . . . ?
La2 O14 C37 C36 -19.7(6) . . . . ?
La2 O14 C37 C38 162.4(2) . . . . ?
C35 C36 C37 O14 -1.9(6) . . . . ?
C35 C36 C37 C38 175.9(3) . . . . ?
O14 C37 C38 F32 -56.0(4) . . . . ?
C36 C37 C38 F32 125.8(4) . . . . ?
O14 C37 C38 F33 62.4(4) . . . . ?
C36 C37 C38 F33 -115.8(4) . . . . ?
O14 C37 C38 F31 -177.3(3) . . . . ?
C36 C37 C38 F31 4.5(5) . . . . ?
La2 O15 C40 C41 1.4(6) . . . . ?
La2 O15 C40 C39 179.4(2) . . . . ?
F30 C39 C40 O15 54.0(4) . . . . ?
F28 C39 C40 O15 175.9(3) . . . . ?
F29 C39 C40 O15 -64.4(4) . . . . ?
F30 C39 C40 C41 -127.8(3) . . . . ?
F28 C39 C40 C41 -5.9(5) . . . . ?
F29 C39 C40 C41 113.8(4) . . . . ?
O15 C40 C41 C42 2.2(6) . . . . ?
C39 C40 C41 C42 -175.6(3) . . . . ?
La2 O16 C42 C41 -3.4(6) . . . . ?
La2 O16 C42 C43 -179.1(2) . . . . ?
C40 C41 C42 O16 -1.3(6) . . . . ?
C40 C41 C42 C43 174.4(3) . . . . ?
O16 C42 C43 F27 97.3(4) . . . . ?
C41 C42 C43 F27 -78.9(4) . . . . ?
O16 C42 C43 F25 -22.4(5) . . . . ?
C41 C42 C43 F25 161.4(4) . . . . ?
O16 C42 C43 F26 -142.8(3) . . . . ?
C41 C42 C43 F26 40.9(5) . . . . ?
La2 O17 C45 C46 5.5(6) . . . . ?
La2 O17 C45 C44 -175.3(2) . . . . ?
F21 C44 C45 O17 -57.5(5) . . . . ?
F20 C44 C45 O17 -179.1(4) . . . . ?
F19 C44 C45 O17 60.3(5) . . . . ?
F21 C44 C45 C46 121.8(4) . . . . ?
F20 C44 C45 C46 0.1(6) . . . . ?
F19 C44 C45 C46 -120.5(4) . . . . ?
O17 C45 C46 C47 2.3(6) . . . . ?
C44 C45 C46 C47 -176.8(3) . . . . ?
La2 O18 C47 C46 2.4(6) . . . . ?
La2 O18 C47 C48 -176.4(2) . . . . ?
C45 C46 C47 O18 -6.1(6) . . . . ?
C45 C46 C47 C48 172.7(4) . . . . ?
O18 C47 C48 F23 117.5(4) . . . . ?
C46 C47 C48 F23 -61.4(5) . . . . ?
O18 C47 C48 F24 -3.4(5) . . . . ?
C46 C47 C48 F24 177.7(3) . . . . ?
O18 C47 C48 F22 -122.4(4) . . . . ?
C46 C47 C48 F22 58.7(4) . . . . ?
C52 O22 C49 C50 0.4(4) . . . . ?
C52 O22 C49 C53 -178.6(3) . . . . ?
O22 C49 C50 C51 -0.4(4) . . . . ?
C53 C49 C50 C51 178.4(3) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C50 C51 C52 O22 -0.1(4) . . . . ?
C50 C51 C52 C60 178.1(4) . . . . ?
C49 O22 C52 C51 -0.2(4) . . . . ?
C49 O22 C52 C60 -178.7(3) . . . . ?
O12 N5 C53 N6 178.5(3) . . . . ?
C57 N5 C53 N6 5.8(4) . . . . ?
O12 N5 C53 C49 -2.2(5) . . . . ?
C57 N5 C53 C49 -175.0(3) . . . . ?
O20 N6 C53 N5 -178.8(3) . . . . ?
C54 N6 C53 N5 8.0(4) . . . . ?
O20 N6 C53 C49 1.9(5) . . . . ?
C54 N6 C53 C49 -171.3(3) . . . . ?
C50 C49 C53 N5 172.2(4) . . . . ?
O22 C49 C53 N5 -9.1(5) . . . . ?
C50 C49 C53 N6 -8.7(6) . . . . ?
O22 C49 C53 N6 170.0(3) . . . . ?
O20 N6 C54 C56 47.6(4) . . . . ?
C53 N6 C54 C56 -139.0(3) . . . . ?
O20 N6 C54 C55 -70.6(4) . . . . ?
C53 N6 C54 C55 102.8(3) . . . . ?
O20 N6 C54 C57 169.4(3) . . . . ?
C53 N6 C54 C57 -17.2(4) . . . . ?
O12 N5 C57 C58 49.6(4) . . . . ?
C53 N5 C57 C58 -137.3(3) . . . . ?
O12 N5 C57 C59 -69.1(4) . . . . ?
C53 N5 C57 C59 104.0(3) . . . . ?
O12 N5 C57 C54 171.0(3) . . . . ?
C53 N5 C57 C54 -15.9(4) . . . . ?
N6 C54 C57 N5 18.2(3) . . . . ?
C56 C54 C57 N5 136.2(3) . . . . ?
C55 C54 C57 N5 -95.0(3) . . . . ?
N6 C54 C57 C58 134.8(3) . . . . ?
C56 C54 C57 C58 -107.3(4) . . . . ?
C55 C54 C57 C58 21.5(4) . . . . ?
N6 C54 C57 C59 -95.9(3) . . . . ?
C56 C54 C57 C59 22.0(4) . . . . ?
C55 C54 C57 C59 150.9(3) . . . . ?
O11 N7 C60 N8 178.3(3) . . . . ?
C64 N7 C60 N8 4.6(4) . . . . ?
O11 N7 C60 C52 -3.4(5) . . . . ?
C64 N7 C60 C52 -177.1(3) . . . . ?
O19 N8 C60 N7 -178.4(3) . . . . ?
C61 N8 C60 N7 9.8(4) . . . . ?
O19 N8 C60 C52 3.2(5) . . . . ?
C61 N8 C60 C52 -168.6(3) . . . . ?
C51 C52 C60 N7 -165.5(4) . . . . ?
O22 C52 C60 N7 12.6(5) . . . . ?
C51 C52 C60 N8 12.5(6) . . . . ?
O22 C52 C60 N8 -169.4(3) . . . . ?
O19 N8 C61 C62 47.3(4) . . . . ?
C60 N8 C61 C62 -140.8(3) . . . . ?
O19 N8 C61 C63 -71.8(4) . . . . ?
C60 N8 C61 C63 100.2(3) . . . . ?
O19 N8 C61 C64 169.1(3) . . . . ?
C60 N8 C61 C64 -18.9(3) . . . . ?
O11 N7 C64 C66 48.2(4) . . . . ?
C60 N7 C64 C66 -137.7(3) . . . . ?
O11 N7 C64 C65 -71.0(4) . . . . ?
C60 N7 C64 C65 103.1(3) . . . . ?
O11 N7 C64 C61 170.0(3) . . . . ?
C60 N7 C64 C61 -15.9(4) . . . . ?
N8 C61 C64 N7 19.2(3) . . . . ?
C62 C61 C64 N7 138.0(3) . . . . ?
C63 C61 C64 N7 -94.2(3) . . . . ?
N8 C61 C64 C66 136.1(3) . . . . ?
C62 C61 C64 C66 -105.0(4) . . . . ?
C63 C61 C64 C66 22.8(4) . . . . ?
N8 C61 C64 C65 -94.1(3) . . . . ?
C62 C61 C64 C65 24.7(4) . . . . ?
C63 C61 C64 C65 152.5(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
C65 H65A O8 0.98 2.58 3.445(4) 147.6 1_455
C63 H63B F19 0.98 2.59 3.317(5) 130.8 2_665
C63 H63A F36 0.98 2.54 3.155(4) 120.9 .
C62 H62C O7 0.98 2.64 3.409(4) 135.3 1_455
C58 H58C F25 0.98 2.58 3.271(5) 127.6 2_676
C56 H56C O9 0.98 2.60 3.362(5) 134.2 2_766
C55 H55A O10 0.98 2.48 3.412(5) 158.5 1_455
C50 H50 O20 0.95 2.45 3.194(4) 135.3 2_666
C32 H32B F29 0.98 2.36 3.312(4) 163.3 .
C29 H29C F34 0.98 2.56 3.463(5) 153.9 .
C26 H26B F3' 0.98 2.62 3.565(9) 161.2 2_755
C26 H26A O19 0.98 2.50 3.453(5) 162.9 1_655
C22 H22A F15 0.98 2.58 3.556(5) 173.4 .
C17 H17 F33 0.95 2.46 3.377(4) 162.1 2_766
C65 H65A O8 0.98 2.58 3.445(4) 147.6 1_455
C63 H63B F19 0.98 2.59 3.317(5) 130.8 2_665
C63 H63A F36 0.98 2.54 3.155(4) 120.9 .
C62 H62C O7 0.98 2.64 3.409(4) 135.3 1_455
C58 H58C F25 0.98 2.58 3.271(5) 127.6 2_676
C56 H56C O9 0.98 2.60 3.362(5) 134.2 2_766
C55 H55A O10 0.98 2.48 3.412(5) 158.5 1_455
C50 H50 O20 0.95 2.45 3.194(4) 135.3 2_666
C32 H32B F29 0.98 2.36 3.312(4) 163.3 .
C29 H29C F34 0.98 2.56 3.463(5) 153.9 .
C26 H26B F3' 0.98 2.62 3.565(9) 161.2 2_755
C26 H26A O19 0.98 2.50 3.453(5) 162.9 1_655
C22 H22A F15 0.98 2.58 3.556(5) 173.4 .
C17 H17 F33 0.95 2.46 3.377(4) 162.1 2_766
C65 H65A O8 0.98 2.58 3.445(4) 147.6 1_455
C63 H63B F19 0.98 2.59 3.317(5) 130.8 2_665
C63 H63A F36 0.98 2.54 3.155(4) 120.9 .
C62 H62C O7 0.98 2.64 3.409(4) 135.3 1_455
C58 H58C F25 0.98 2.58 3.271(5) 127.6 2_676
C56 H56C O9 0.98 2.60 3.362(5) 134.2 2_766
C55 H55A O10 0.98 2.48 3.412(5) 158.5 1_455
C50 H50 O20 0.95 2.45 3.194(4) 135.3 2_666
C32 H32B F29 0.98 2.36 3.312(4) 163.3 .
C29 H29C F34 0.98 2.56 3.463(5) 153.9 .
C26 H26B F3' 0.98 2.62 3.565(9) 161.2 2_755
C26 H26A O19 0.98 2.50 3.453(5) 162.9 1_655
C22 H22A F15 0.98 2.58 3.556(5) 173.4 .
C17 H17 F33 0.95 2.46 3.377(4) 162.1 2_766
C17 H17 F33 0.95 2.46 3.377(4) 162.1 2_766
C22 H22A F15 0.98 2.58 3.556(5) 173.4 .
C26 H26A O19 0.98 2.50 3.453(5) 162.9 1_655
C26 H26B F3' 0.98 2.62 3.565(9) 161.2 2_755
C29 H29C F34 0.98 2.56 3.463(5) 153.9 .
C32 H32B F29 0.98 2.36 3.312(4) 163.3 .
C50 H50 O20 0.95 2.45 3.194(4) 135.3 2_666
C55 H55A O10 0.98 2.48 3.412(5) 158.5 1_455
C56 H56C O9 0.98 2.60 3.362(5) 134.2 2_766
C58 H58C F25 0.98 2.58 3.271(5) 127.6 2_676
C62 H62C O4' 0.98 2.73 3.63(3) 152.9 1_455
C62 H62C O7 0.98 2.64 3.409(4) 135.3 1_455
C63 H63A F36 0.98 2.54 3.155(4) 120.9 .
C63 H63B F19 0.98 2.59 3.317(5) 130.8 2_665
C65 H65A O8 0.98 2.58 3.445(4) 147.6 1_455
C17 H17 F33 0.95 2.46 3.377(4) 162.1 2_766
C22 H22A F15 0.98 2.58 3.556(5) 173.4 .
C26 H26A O19 0.98 2.50 3.453(5) 162.9 1_655
C26 H26B F3' 0.98 2.62 3.565(9) 161.2 2_755
C29 H29C F34 0.98 2.56 3.463(5) 153.9 .
C32 H32B F29 0.98 2.36 3.312(4) 163.3 .
C50 H50 O20 0.95 2.45 3.194(4) 135.3 2_666
C55 H55A O10 0.98 2.48 3.412(5) 158.5 1_455
C56 H56C O9 0.98 2.60 3.362(5) 134.2 2_766
C58 H58C F25 0.98 2.58 3.271(5) 127.6 2_676
C62 H62C O4' 0.98 2.73 3.63(3) 152.9 1_455
C62 H62C O7 0.98 2.64 3.409(4) 135.3 1_455
C63 H63A F36 0.98 2.54 3.155(4) 120.9 .
C63 H63B F19 0.98 2.59 3.317(5) 130.8 2_665
C65 H65A O8 0.98 2.58 3.445(4) 147.6 1_455
C17 H17 F33 0.95 2.46 3.377(4) 162.1 2_766
C22 H22A F15 0.98 2.58 3.556(5) 173.4 .
C26 H26A O19 0.98 2.50 3.453(5) 162.9 1_655
C26 H26B F3' 0.98 2.62 3.565(9) 161.2 2_755
C29 H29C F34 0.98 2.56 3.463(5) 153.9 .
C32 H32B F29 0.98 2.36 3.312(4) 163.3 .
C50 H50 O20 0.95 2.45 3.194(4) 135.3 2_666
C55 H55A O10 0.98 2.48 3.412(5) 158.5 1_455
C56 H56C O9 0.98 2.60 3.362(5) 134.2 2_766
C58 H58C F25 0.98 2.58 3.271(5) 127.6 2_676
C62 H62C O7 0.98 2.64 3.409(4) 135.3 1_455
C63 H63A F36 0.98 2.54 3.155(4) 120.9 .
C63 H63B F19 0.98 2.59 3.317(5) 130.8 2_665
C65 H65A O8 0.98 2.58 3.445(4) 147.6 1_455
C17 H17 F33 0.95 2.46 3.377(4) 162.1 2_766
C22 H22A F15 0.98 2.58 3.556(5) 173.4 .
C26 H26A O19 0.98 2.50 3.453(5) 162.9 1_655
C26 H26B F3' 0.98 2.62 3.565(9) 161.2 2_755
C29 H29C F34 0.98 2.56 3.463(5) 153.9 .
C32 H32B F29 0.98 2.36 3.312(4) 163.3 .
C50 H50 O20 0.95 2.45 3.194(4) 135.3 2_666
C55 H55A O10 0.98 2.48 3.412(5) 158.5 1_455
C56 H56C O9 0.98 2.60 3.362(5) 134.2 2_766
C58 H58C F25 0.98 2.58 3.271(5) 127.6 2_676
C62 H62C O7 0.98 2.64 3.409(4) 135.3 1_455
C63 H63A F36 0.98 2.54 3.155(4) 120.9 .
C63 H63B F19 0.98 2.59 3.317(5) 130.8 2_665
C65 H65A O8 0.98 2.58 3.445(4) 147.6 1_455

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_a150306c
_audit_block_doi                 10.5517/cc1jbjn1
_database_code_depnum_ccdc_archive 'CCDC 1410303'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H29 Ce F18 N4 O11)'
_chemical_formula_sum            'C66 H58 Ce2 F36 N8 O22'
_chemical_formula_weight         2279.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ce F Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1078(4)
_cell_length_b                   17.1982(6)
_cell_length_c                   21.4263(5)
_cell_angle_alpha                108.562(3)
_cell_angle_beta                 93.305(2)
_cell_angle_gamma                113.769(3)
_cell_volume                     4405.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12451
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.6010
_cell_measurement_theta_min      3.4540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29735
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   31.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   38.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   31.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   38.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   34.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   38.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   33.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -       40.4301   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  174.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064   30.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  108.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   53.00   90.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega   55.00   96.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega   89.00  178.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064   30.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00   84.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  105.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
 12 omega   95.00  122.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064 -125.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00   97.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   46.00  141.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   78.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -       40.4301  -99.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00   76.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -       40.4301  -99.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 17 omega   30.00   89.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00   79.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00   77.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00   75.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 21 omega   33.00   60.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   48.00  104.00   1.0000   38.9800
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 23 omega    5.00   32.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   38.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega -114.00  -11.00   1.0000    1.8900
omega____ theta____ kappa____ phi______ frames
    -      -40.4301  -57.0000 -120.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0435965000
_diffrn_orient_matrix_UB_12      -0.1038092000
_diffrn_orient_matrix_UB_13      -0.0393534000
_diffrn_orient_matrix_UB_21      -0.1012846000
_diffrn_orient_matrix_UB_22      -0.0166870000
_diffrn_orient_matrix_UB_23      0.0283420000
_diffrn_orient_matrix_UB_31      -0.0525700000
_diffrn_orient_matrix_UB_32      0.0090507000
_diffrn_orient_matrix_UB_33      -0.0606426000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10986
_reflns_number_total             15707
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1223
_refine_ls_number_reflns         15707
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+24.8531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F9, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O9, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O10, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F9) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F13) \\sim
Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F16) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F32)
\\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F36) \\sim Ueq,
Uanis(F35) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C19) \\sim
Ueq, Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C21(H21), C26(H26), C31(H31), C42(H42), C43(H43), C54(H54),
 C59(H59), C64(H64)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ce01 Ce 0.56674(4) 0.68702(3) 0.83298(2) 0.02765(14) Uani 1 1 d . . . . .
F1 F 0.7576(9) 0.9569(7) 0.7937(6) 0.104(3) Uani 1 1 d . U . . .
F2 F 0.6285(11) 0.9321(8) 0.7241(7) 0.109(3) Uani 1 1 d . U . . .
F3 F 0.7593(9) 0.9157(7) 0.6887(6) 0.104(3) Uani 1 1 d . U . . .
F4 F 0.6367(7) 0.6066(6) 0.5562(3) 0.076(2) Uani 1 1 d . . . . .
F5 F 0.6597(8) 0.5322(7) 0.6143(4) 0.085(3) Uani 1 1 d . . . . .
F6 F 0.5031(6) 0.5071(5) 0.5747(3) 0.070(2) Uani 1 1 d . . . . .
F7 F 0.7639(12) 0.5444(8) 0.9502(6) 0.113(4) Uani 1 1 d . U . . .
F8 F 0.8594(13) 0.6777(13) 1.0167(9) 0.168(6) Uani 1 1 d . U . . .
F9 F 0.7169(15) 0.6353(14) 1.0121(9) 0.173(6) Uani 1 1 d . U . . .
F10 F 0.9509(13) 0.8693(10) 0.8188(9) 0.146(5) Uani 1 1 d . U . . .
F11 F 1.0161(8) 0.8036(9) 0.8565(6) 0.111(4) Uani 1 1 d . U . . .
F12 F 0.9190(9) 0.7387(8) 0.7578(5) 0.106(3) Uani 1 1 d . U . . .
F13 F 0.4356(14) 0.6315(13) 1.0418(8) 0.172(6) Uani 1 1 d . U . . .
F14 F 0.4532(16) 0.7553(16) 1.0650(11) 0.193(8) Uani 1 1 d . U . . .
F15 F 0.5708(9) 0.7382(10) 1.1133(5) 0.111(4) Uani 1 1 d . U . . .
F16 F 0.8605(15) 0.9589(13) 1.0747(10) 0.172(6) Uani 1 1 d . U . . .
F17 F 0.8900(12) 0.9405(12) 0.9841(9) 0.159(6) Uani 1 1 d . U . . .
F18 F 0.8013(11) 1.0133(8) 1.0173(7) 0.121(4) Uani 1 1 d . U . . .
O1 O 0.4305(5) 0.5293(4) 0.7963(3) 0.0349(14) Uani 1 1 d . . . . .
O2 O 0.2477(6) 0.3569(5) 0.5758(3) 0.0466(17) Uani 1 1 d . . . . .
O3 O 0.4375(5) 0.7549(5) 0.8564(3) 0.0371(14) Uani 1 1 d . . . . .
O4 O 0.3237(7) 0.8266(6) 0.6873(4) 0.0537(19) Uani 1 1 d . . . . .
O5 O 0.3598(5) 0.6173(4) 0.7324(3) 0.0294(12) Uani 1 1 d . . . . .
O6 O 0.5976(5) 0.7940(5) 0.7745(3) 0.0387(15) Uani 1 1 d . . . . .
O7 O 0.5619(5) 0.6111(5) 0.7091(3) 0.0353(14) Uani 1 1 d . . . . .
O8 O 0.6625(6) 0.6299(5) 0.8910(4) 0.0416(15) Uani 1 1 d . U . . .
O9 O 0.7490(5) 0.7312(5) 0.8126(3) 0.0394(14) Uani 1 1 d . U . . .
O10 O 0.5118(5) 0.6844(5) 0.9418(3) 0.0421(15) Uani 1 1 d . U . . .
O11 O 0.6869(5) 0.8278(5) 0.9234(4) 0.0459(17) Uani 1 1 d . U . . .
N1 N 0.3863(6) 0.4610(5) 0.7380(4) 0.0320(16) Uani 1 1 d . . . . .
N2 N 0.3010(6) 0.3791(6) 0.6339(4) 0.0364(17) Uani 1 1 d . . . . .
N3 N 0.4066(6) 0.7963(5) 0.8251(4) 0.0327(16) Uani 1 1 d . . . . .
N4 N 0.3544(7) 0.8325(6) 0.7458(4) 0.0376(18) Uani 1 1 d . . . . .
C1 C 0.3793(9) 0.3686(7) 0.7294(5) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.3420(8) 0.3189(7) 0.6507(5) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.3381(6) 0.4629(6) 0.6840(4) 0.0284(17) Uani 1 1 d . . . . .
C4 C 0.2960(11) 0.3274(8) 0.7669(7) 0.060(3) Uani 1 1 d . . . . .
H4A H 0.3155 0.3680 0.8133 0.090 Uiso 1 1 calc GR . . . .
H4B H 0.2918 0.2693 0.7645 0.090 Uiso 1 1 calc GR . . . .
H4C H 0.2282 0.3188 0.7466 0.090 Uiso 1 1 calc GR . . . .
C5 C 0.4834(12) 0.3786(10) 0.7593(8) 0.072(4) Uani 1 1 d . . . . .
H5A H 0.5385 0.4161 0.7427 0.107 Uiso 1 1 calc GR . . . .
H5B H 0.4819 0.3193 0.7471 0.107 Uiso 1 1 calc GR . . . .
H5C H 0.4970 0.4069 0.8075 0.107 Uiso 1 1 calc GR . . . .
C6 C 0.4343(12) 0.3262(9) 0.6159(7) 0.064(3) Uani 1 1 d . . . . .
H6A H 0.4117 0.3134 0.5691 0.095 Uiso 1 1 calc GR . . . .
H6B H 0.4584 0.2828 0.6199 0.095 Uiso 1 1 calc GR . . . .
H6C H 0.4912 0.3870 0.6366 0.095 Uiso 1 1 calc GR . . . .
C7 C 0.2579(11) 0.2209(8) 0.6263(7) 0.061(3) Uani 1 1 d . . . . .
H7A H 0.1947 0.2192 0.6416 0.092 Uiso 1 1 calc GR . . . .
H7B H 0.2830 0.1862 0.6438 0.092 Uiso 1 1 calc GR . . . .
H7C H 0.2424 0.1950 0.5779 0.092 Uiso 1 1 calc GR . . . .
C8 C 0.3290(7) 0.5391(6) 0.6750(4) 0.0312(18) Uani 1 1 d . . . . .
C9 C 0.3042(8) 0.5538(7) 0.6196(5) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.2823 0.5122 0.5753 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3182(8) 0.6458(7) 0.6423(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.3070 0.6758 0.6156 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3508(7) 0.6812(6) 0.7100(5) 0.0298(18) Uani 1 1 d . . . . .
C12 C 0.3715(6) 0.7673(6) 0.7585(4) 0.0283(17) Uani 1 1 d . . . . .
C13 C 0.3635(9) 0.9080(7) 0.8081(6) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.4248(7) 0.8921(7) 0.8629(5) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.2479(10) 0.8866(9) 0.8133(6) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.2144 0.8950 0.7773 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.2468 0.9270 0.8558 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.2103 0.8243 0.8099 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.4212(13) 0.9997(9) 0.8020(8) 0.073(4) Uani 1 1 d . . . . .
H16A H 0.4907 1.0084 0.7947 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.4274 1.0474 0.8427 0.110 Uiso 1 1 calc GR . . . .
H16C H 0.3823 1.0015 0.7647 0.110 Uiso 1 1 calc GR . . . .
C17 C 0.3804(9) 0.8972(8) 0.9255(6) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.3071 0.8534 0.9134 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.3866 0.9577 0.9474 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.4194 0.8839 0.9554 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.5449(8) 0.9531(8) 0.8820(6) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.5779 0.9338 0.9106 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.5591 1.0156 0.9055 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.5729 0.9478 0.8419 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.6995(13) 0.9024(11) 0.7321(8) 0.077(4) Uani 1 1 d . U . . .
C20 C 0.6443(9) 0.8013(8) 0.7270(6) 0.048(3) Uani 1 1 d . . . . .
C21 C 0.6496(9) 0.7349(8) 0.6735(5) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.6840 0.7507 0.6405 0.055 Uiso 1 1 calc R . . . .
C22 C 0.6040(7) 0.6438(7) 0.6680(4) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.6014(9) 0.5731(9) 0.6024(5) 0.052(3) Uani 1 1 d . . . . .
C24 C 0.9312(9) 0.7935(8) 0.8195(7) 0.055(3) Uani 1 1 d . . . . .
C25 C 0.8315(11) 0.7449(11) 0.8444(7) 0.065(3) Uani 1 1 d . U . . .
C26 C 0.8441(12) 0.7081(15) 0.8965(9) 0.090(6) Uani 1 1 d . . . . .
H26 H 0.9115 0.7198 0.9160 0.108 Uiso 1 1 calc R . . . .
C27 C 0.7590(11) 0.6578(14) 0.9159(8) 0.081(5) Uani 1 1 d . U . . .
C28 C 0.7836(11) 0.6308(10) 0.9695(6) 0.062(3) Uani 1 1 d . U . . .
C29 C 0.5135(11) 0.7078(11) 1.0542(7) 0.068(3) Uani 1 1 d . U . . .
C30 C 0.5634(11) 0.7172(11) 1.0004(6) 0.065(3) Uani 1 1 d . U . . .
C31 C 0.6618(15) 0.8101(14) 1.0289(10) 0.090(5) Uani 1 1 d . U . . .
H31 H 0.6879 0.8384 1.0753 0.108 Uiso 1 1 calc R . . . .
C32 C 0.7146(12) 0.8546(12) 0.9861(7) 0.073(4) Uani 1 1 d . U . . .
C33 C 0.8155(11) 0.9426(11) 1.0187(7) 0.069(4) Uani 1 1 d . . . . .
Ce02 Ce 0.89275(4) 0.23670(3) 0.68491(2) 0.03167(15) Uani 1 1 d . . . . .
F19 F 0.7313(7) 0.5115(6) 0.7330(4) 0.074(2) Uani 1 1 d . . . . .
F20 F 0.8964(6) 0.5593(5) 0.7738(4) 0.0655(19) Uani 1 1 d . . . . .
F21 F 0.7772(7) 0.4718(6) 0.8105(4) 0.068(2) Uani 1 1 d . . . . .
F22 F 0.7683(8) 0.2923(9) 0.4757(4) 0.095(3) Uani 1 1 d . . . . .
F23 F 0.6375(8) 0.3121(8) 0.5103(4) 0.087(3) Uani 1 1 d . . . . .
F24 F 0.6394(8) 0.1824(7) 0.4874(5) 0.097(3) Uani 1 1 d . . . . .
F25 F 0.5035(7) 0.1799(7) 0.6503(6) 0.092(3) Uani 1 1 d . . . . .
F26 F 0.5304(7) 0.1612(7) 0.7426(5) 0.083(3) Uani 1 1 d . . . . .
F27 F 0.4314(6) 0.0474(6) 0.6547(5) 0.080(3) Uani 1 1 d . . . . .
F28 F 0.6443(11) -0.0827(8) 0.4848(6) 0.117(4) Uani 1 1 d . U . . .
F29 F 0.7521(7) -0.0950(5) 0.5487(5) 0.083(3) Uani 1 1 d . U . . .
F30 F 0.5921(8) -0.1455(6) 0.5553(6) 0.100(3) Uani 1 1 d . U . . .
F31 F 0.7377(8) 0.1352(7) 0.8697(5) 0.104(3) Uani 1 1 d . U . . .
F32 F 0.8595(10) 0.2656(7) 0.9234(5) 0.118(4) Uani 1 1 d . U . . .
F33 F 0.8708(13) 0.1456(12) 0.9251(7) 0.144(5) Uani 1 1 d . U . . .
F34 F 1.0304(11) 0.0028(8) 0.7524(9) 0.129(4) Uani 1 1 d . U . . .
F35 F 1.1218(9) 0.0811(7) 0.7011(5) 0.090(3) Uani 1 1 d . U . . .
F36 F 1.1596(12) 0.1263(12) 0.8043(8) 0.140(5) Uani 1 1 d . U . . .
O12 O 0.9948(5) 0.2207(4) 0.5949(3) 0.0358(14) Uani 1 1 d . . . . .
O13 O 1.0160(8) 0.3795(6) 0.4544(4) 0.057(2) Uani 1 1 d . . . . .
O14 O 1.0535(5) 0.3602(4) 0.7699(3) 0.0340(13) Uani 1 1 d . . . . .
O15 O 1.1643(6) 0.6673(5) 0.8105(3) 0.0423(16) Uani 1 1 d . . . . .
O16 O 1.0570(5) 0.4048(4) 0.6582(3) 0.0310(13) Uani 1 1 d . . . . .
O17 O 0.8649(5) 0.3771(4) 0.7269(3) 0.0343(13) Uani 1 1 d . . . . .
O18 O 0.8117(5) 0.2601(5) 0.5903(3) 0.0414(16) Uani 1 1 d . . . . .
O19 O 0.7015(6) 0.1870(5) 0.6842(4) 0.0469(17) Uani 1 1 d . . . . .
O20 O 0.7876(6) 0.0747(5) 0.6136(4) 0.0456(17) Uani 1 1 d . . . . .
O21 O 0.8584(6) 0.2109(5) 0.7874(4) 0.0489(18) Uani 1 1 d . . . . .
O22 O 0.9971(6) 0.1608(5) 0.7142(3) 0.0410(15) Uani 1 1 d . . . . .
N5 N 1.0880(6) 0.4482(6) 0.8012(4) 0.0326(16) Uani 1 1 d . . . . .
N6 N 1.1407(7) 0.5937(5) 0.8212(4) 0.0356(17) Uani 1 1 d . . . . .
N7 N 0.9951(6) 0.2396(5) 0.5412(4) 0.0315(16) Uani 1 1 d . . . . .
N8 N 1.0056(7) 0.3148(6) 0.4741(4) 0.0379(18) Uani 1 1 d . . . . .
C34 C 1.1405(7) 0.5908(6) 0.8905(4) 0.0325(19) Uani 1 1 d . . . . .
C35 C 1.1285(8) 0.4932(7) 0.8772(4) 0.039(2) Uani 1 1 d . . . . .
C36 C 1.1013(7) 0.5085(6) 0.7722(4) 0.0307(18) Uani 1 1 d . . . . .
C37 C 1.0448(10) 0.6049(9) 0.9111(6) 0.054(3) Uani 1 1 d . . . . .
H37A H 1.0516 0.6624 0.9103 0.081 Uiso 1 1 calc GR . . . .
H37B H 1.0418 0.6051 0.9558 0.081 Uiso 1 1 calc GR . . . .
H37C H 0.9810 0.5561 0.8802 0.081 Uiso 1 1 calc GR . . . .
C38 C 1.2408(9) 0.6679(8) 0.9398(6) 0.052(3) Uani 1 1 d . . . . .
H38A H 1.3015 0.6669 0.9223 0.079 Uiso 1 1 calc GR . . . .
H38B H 1.2441 0.6602 0.9822 0.079 Uiso 1 1 calc GR . . . .
H38C H 1.2402 0.7256 0.9463 0.079 Uiso 1 1 calc GR . . . .
C39 C 1.0506(10) 0.4383(8) 0.9103(6) 0.054(3) Uani 1 1 d . . . . .
H39A H 0.9820 0.4343 0.8972 0.081 Uiso 1 1 calc GR . . . .
H39B H 1.0741 0.4679 0.9584 0.081 Uiso 1 1 calc GR . . . .
H39C H 1.0461 0.3778 0.8964 0.081 Uiso 1 1 calc GR . . . .
C40 C 1.2338(9) 0.4896(9) 0.8916(6) 0.053(3) Uani 1 1 d . . . . .
H40A H 1.2214 0.4269 0.8785 0.079 Uiso 1 1 calc GR . . . .
H40B H 1.2651 0.5215 0.9389 0.079 Uiso 1 1 calc GR . . . .
H40C H 1.2809 0.5181 0.8664 0.079 Uiso 1 1 calc GR . . . .
C41 C 1.0782(7) 0.4902(6) 0.7019(4) 0.0295(17) Uani 1 1 d . . . . .
C42 C 1.0674(7) 0.5414(7) 0.6675(5) 0.0344(19) Uani 1 1 d . . . . .
H42 H 1.0759 0.6013 0.6858 0.041 Uiso 1 1 calc R . . . .
C43 C 1.0406(8) 0.4853(7) 0.5987(5) 0.038(2) Uani 1 1 d . . . . .
H43 H 1.0286 0.5014 0.5625 0.046 Uiso 1 1 calc R . . . .
C44 C 1.0357(7) 0.4053(7) 0.5951(4) 0.0343(19) Uani 1 1 d . . . . .
C45 C 1.0132(7) 0.3210(7) 0.5394(4) 0.0320(19) Uani 1 1 d . . . . .
C46 C 0.9659(8) 0.1670(7) 0.4725(5) 0.039(2) Uani 1 1 d . . . . .
C47 C 0.8473(10) 0.1061(8) 0.4591(6) 0.055(3) Uani 1 1 d . . . . .
H47A H 0.8322 0.0818 0.4939 0.082 Uiso 1 1 calc GR . . . .
H47B H 0.8256 0.0567 0.4162 0.082 Uiso 1 1 calc GR . . . .
H47C H 0.8094 0.1415 0.4586 0.082 Uiso 1 1 calc GR . . . .
C48 C 1.0297(12) 0.1123(10) 0.4736(6) 0.062(4) Uani 1 1 d . . . . .
H48A H 1.1042 0.1529 0.4848 0.093 Uiso 1 1 calc GR . . . .
H48B H 1.0122 0.0651 0.4300 0.093 Uiso 1 1 calc GR . . . .
H48C H 1.0125 0.0851 0.5067 0.093 Uiso 1 1 calc GR . . . .
C49 C 0.9990(8) 0.2258(7) 0.4281(4) 0.038(2) Uani 1 1 d . . . . .
C50 C 1.1091(9) 0.2453(10) 0.4129(6) 0.056(3) Uani 1 1 d . . . . .
H50A H 1.1280 0.2886 0.3910 0.084 Uiso 1 1 calc GR . . . .
H50B H 1.1084 0.1894 0.3839 0.084 Uiso 1 1 calc GR . . . .
H50C H 1.1600 0.2702 0.4542 0.084 Uiso 1 1 calc GR . . . .
C51 C 0.9201(10) 0.1913(9) 0.3630(5) 0.054(3) Uani 1 1 d . . . . .
H51A H 0.8520 0.1835 0.3727 0.081 Uiso 1 1 calc GR . . . .
H51B H 0.9147 0.1337 0.3335 0.081 Uiso 1 1 calc GR . . . .
H51C H 0.9438 0.2350 0.3415 0.081 Uiso 1 1 calc GR . . . .
C52 C 0.8011(10) 0.4878(8) 0.7553(6) 0.051(3) Uani 1 1 d . . . . .
C53 C 0.8065(7) 0.4034(7) 0.7043(5) 0.037(2) Uani 1 1 d . . . . .
C54 C 0.7505(9) 0.3700(8) 0.6390(6) 0.045(2) Uani 1 1 d . . . . .
H54 H 0.7063 0.3948 0.6297 0.054 Uiso 1 1 calc R . . . .
C55 C 0.7572(7) 0.3004(8) 0.5861(5) 0.039(2) Uani 1 1 d . . . . .
C56 C 0.6998(11) 0.2730(12) 0.5155(7) 0.067(4) Uani 1 1 d . . . . .
C57 C 0.5207(10) 0.1259(8) 0.6776(7) 0.054(3) Uani 1 1 d . . . . .
C58 C 0.6195(8) 0.1144(7) 0.6589(5) 0.036(2) Uani 1 1 d . . . . .
C59 C 0.6067(9) 0.0299(7) 0.6169(6) 0.048(2) Uani 1 1 d . . . . .
H59 H 0.5393 -0.0193 0.6018 0.057 Uiso 1 1 calc R . . . .
C60 C 0.6924(9) 0.0168(7) 0.5967(5) 0.045(2) Uani 1 1 d . . . . .
C61 C 0.6699(11) -0.0784(9) 0.5461(7) 0.066(4) Uani 1 1 d . . . . .
C62 C 0.8405(15) 0.1825(9) 0.8866(6) 0.080(5) Uani 1 1 d . . . . .
C63 C 0.8912(10) 0.1781(8) 0.8249(5) 0.057(3) Uani 1 1 d . . . . .
C64 C 0.9621(10) 0.1413(9) 0.8168(6) 0.055(3) Uani 1 1 d . . . . .
H64 H 0.9800 0.1210 0.8489 0.067 Uiso 1 1 calc R . . . .
C65 C 1.0074(8) 0.1345(7) 0.7598(5) 0.042(2) Uani 1 1 d . . . . .
C66 C 1.0740(11) 0.0824(9) 0.7517(7) 0.060(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
Ce01 O1 2.437(6) . ?
Ce01 O3 2.527(6) . ?
Ce01 O6 2.454(6) . ?
Ce01 O7 2.541(6) . ?
Ce01 O8 2.447(6) . ?
Ce01 O9 2.478(6) . ?
Ce01 O10 2.507(7) . ?
Ce01 O11 2.412(7) . ?
F1 C19 1.33(2) . ?
F2 C19 1.32(2) . ?
F3 C19 1.303(18) . ?
F4 C23 1.324(14) . ?
F5 C23 1.337(16) . ?
F6 C23 1.331(14) . ?
F7 C28 1.311(18) . ?
F8 C28 1.215(19) . ?
F9 C28 1.36(2) . ?
F10 C24 1.224(18) . ?
F11 C24 1.315(17) . ?
F12 C24 1.310(17) . ?
F13 C29 1.26(2) . ?
F14 C29 1.38(2) . ?
F15 C29 1.284(17) . ?
F16 C33 1.22(2) . ?
F17 C33 1.33(2) . ?
F18 C33 1.32(2) . ?
O1 N1 1.310(10) . ?
O2 N2 1.273(11) . ?
O3 N3 1.291(10) . ?
O4 N4 1.261(11) . ?
O5 C8 1.388(11) . ?
O5 C11 1.376(11) . ?
O6 C20 1.256(13) . ?
O7 C22 1.245(12) . ?
O8 C27 1.264(16) . ?
O9 C25 1.209(14) . ?
O10 C30 1.241(14) . ?
O11 C32 1.252(16) . ?
N1 C1 1.500(12) . ?
N1 C3 1.325(12) . ?
N2 C2 1.494(13) . ?
N2 C3 1.359(12) . ?
N3 C12 1.340(12) . ?
N3 C14 1.492(13) . ?
N4 C12 1.338(12) . ?
N4 C13 1.491(13) . ?
C1 C2 1.570(15) . ?
C1 C4 1.528(17) . ?
C1 C5 1.489(16) . ?
C2 C6 1.519(16) . ?
C2 C7 1.509(16) . ?
C3 C8 1.436(13) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.344(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.423(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.348(13) . ?
C11 C12 1.414(13) . ?
C13 C14 1.574(14) . ?
C13 C15 1.540(16) . ?
C13 C16 1.509(16) . ?
C14 C17 1.504(15) . ?
C14 C18 1.534(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.56(2) . ?
C20 C21 1.367(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(15) . ?
C22 C23 1.525(15) . ?
C24 C25 1.544(19) . ?
C25 C26 1.48(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.35(3) . ?
C27 C28 1.44(2) . ?
C29 C30 1.40(2) . ?
C30 C31 1.53(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.43(3) . ?
C32 C33 1.51(2) . ?
Ce02 O12 2.483(6) . ?
Ce02 O14 2.480(6) . ?
Ce02 O17 2.493(6) . ?
Ce02 O18 2.490(7) . ?
Ce02 O19 2.478(7) . ?
Ce02 O20 2.448(7) . ?
Ce02 O21 2.413(7) . ?
Ce02 O22 2.496(7) . ?
F19 C52 1.326(14) . ?
F20 C52 1.332(15) . ?
F21 C52 1.328(15) . ?
F22 C56 1.336(17) . ?
F23 C56 1.324(15) . ?
F24 C56 1.34(2) . ?
F25 C57 1.332(15) . ?
F26 C57 1.303(16) . ?
F27 C57 1.336(15) . ?
F28 C61 1.31(2) . ?
F29 C61 1.303(16) . ?
F30 C61 1.313(18) . ?
F31 C62 1.30(2) . ?
F32 C62 1.299(18) . ?
F33 C62 1.33(2) . ?
F34 C66 1.260(17) . ?
F35 C66 1.307(17) . ?
F36 C66 1.365(19) . ?
O12 N7 1.291(10) . ?
O13 N8 1.269(12) . ?
O14 N5 1.304(10) . ?
O15 N6 1.273(11) . ?
O16 C41 1.364(11) . ?
O16 C44 1.372(11) . ?
O17 C53 1.230(12) . ?
O18 C55 1.242(12) . ?
O19 C58 1.235(13) . ?
O20 C60 1.250(14) . ?
O21 C63 1.280(16) . ?
O22 C65 1.224(13) . ?
N5 C35 1.522(11) . ?
N5 C36 1.327(12) . ?
N6 C34 1.501(12) . ?
N6 C36 1.362(12) . ?
N7 C45 1.331(13) . ?
N7 C46 1.498(12) . ?
N8 C45 1.364(12) . ?
N8 C49 1.496(13) . ?
C34 C35 1.546(14) . ?
C34 C37 1.531(14) . ?
C34 C38 1.517(14) . ?
C35 C39 1.510(15) . ?
C35 C40 1.529(15) . ?
C36 C41 1.427(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.359(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.409(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.328(14) . ?
C44 C45 1.453(14) . ?
C46 C47 1.522(16) . ?
C46 C48 1.546(14) . ?
C46 C49 1.558(15) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.530(14) . ?
C49 C51 1.515(14) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.548(14) . ?
C53 C54 1.380(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.401(15) . ?
C55 C56 1.505(16) . ?
C57 C58 1.542(15) . ?
C58 C59 1.376(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.385(16) . ?
C60 C61 1.538(15) . ?
C62 C63 1.533(17) . ?
C63 C64 1.37(2) . ?
C64 H64 0.9300 . ?
C64 C65 1.404(17) . ?
C65 C66 1.522(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce01 O3 94.2(2) . . ?
O1 Ce01 O6 128.0(2) . . ?
O1 Ce01 O7 73.5(2) . . ?
O1 Ce01 O8 81.9(2) . . ?
O1 Ce01 O9 124.0(2) . . ?
O1 Ce01 O10 79.4(2) . . ?
O3 Ce01 O7 115.3(2) . . ?
O6 Ce01 O3 72.2(2) . . ?
O6 Ce01 O7 68.7(2) . . ?
O6 Ce01 O9 73.0(2) . . ?
O6 Ce01 O10 133.8(2) . . ?
O8 Ce01 O3 137.5(2) . . ?
O8 Ce01 O6 140.9(2) . . ?
O8 Ce01 O7 104.2(2) . . ?
O8 Ce01 O9 68.7(2) . . ?
O8 Ce01 O10 68.6(2) . . ?
O9 Ce01 O3 139.3(2) . . ?
O9 Ce01 O7 69.4(2) . . ?
O9 Ce01 O10 126.5(2) . . ?
O10 Ce01 O3 69.0(2) . . ?
O10 Ce01 O7 152.8(2) . . ?
O11 Ce01 O1 149.2(2) . . ?
O11 Ce01 O3 83.0(2) . . ?
O11 Ce01 O6 80.4(3) . . ?
O11 Ce01 O7 135.2(2) . . ?
O11 Ce01 O8 79.8(3) . . ?
O11 Ce01 O9 71.0(2) . . ?
O11 Ce01 O10 71.0(3) . . ?
N1 O1 Ce01 134.5(5) . . ?
N3 O3 Ce01 129.9(5) . . ?
C11 O5 C8 105.3(7) . . ?
C20 O6 Ce01 130.5(7) . . ?
C22 O7 Ce01 131.2(6) . . ?
C27 O8 Ce01 134.0(11) . . ?
C25 O9 Ce01 133.8(8) . . ?
C30 O10 Ce01 132.1(8) . . ?
C32 O11 Ce01 136.5(10) . . ?
O1 N1 C1 120.5(7) . . ?
O1 N1 C3 125.5(8) . . ?
C3 N1 C1 113.8(8) . . ?
O2 N2 C2 122.5(8) . . ?
O2 N2 C3 124.5(8) . . ?
C3 N2 C2 112.5(7) . . ?
O3 N3 C12 126.8(8) . . ?
O3 N3 C14 118.9(7) . . ?
C12 N3 C14 113.6(7) . . ?
O4 N4 C12 123.5(9) . . ?
O4 N4 C13 123.0(8) . . ?
C12 N4 C13 113.2(8) . . ?
N1 C1 C2 100.6(8) . . ?
N1 C1 C4 107.0(8) . . ?
C4 C1 C2 113.0(10) . . ?
C5 C1 N1 110.0(10) . . ?
C5 C1 C2 116.1(10) . . ?
C5 C1 C4 109.4(11) . . ?
N2 C2 C1 100.7(7) . . ?
N2 C2 C6 105.5(9) . . ?
N2 C2 C7 111.6(9) . . ?
C6 C2 C1 112.4(10) . . ?
C7 C2 C1 115.0(10) . . ?
C7 C2 C6 110.8(10) . . ?
N1 C3 N2 108.3(8) . . ?
N1 C3 C8 128.5(8) . . ?
N2 C3 C8 123.1(8) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C3 116.6(7) . . ?
C9 C8 O5 110.7(8) . . ?
C9 C8 C3 132.4(9) . . ?
C8 C9 H9 126.8 . . ?
C8 C9 C10 106.4(8) . . ?
C10 C9 H9 126.8 . . ?
C9 C10 H10 126.5 . . ?
C11 C10 C9 107.1(8) . . ?
C11 C10 H10 126.5 . . ?
O5 C11 C12 118.1(8) . . ?
C10 C11 O5 110.5(8) . . ?
C10 C11 C12 131.3(9) . . ?
N3 C12 C11 126.2(8) . . ?
N4 C12 N3 108.3(8) . . ?
N4 C12 C11 125.5(8) . . ?
N4 C13 C14 100.8(8) . . ?
N4 C13 C15 104.3(8) . . ?
N4 C13 C16 110.6(10) . . ?
C15 C13 C14 113.8(10) . . ?
C16 C13 C14 114.6(10) . . ?
C16 C13 C15 111.6(11) . . ?
N3 C14 C13 100.4(7) . . ?
N3 C14 C17 109.8(9) . . ?
N3 C14 C18 107.5(8) . . ?
C17 C14 C13 114.2(9) . . ?
C17 C14 C18 110.0(9) . . ?
C18 C14 C13 114.2(9) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1 C19 C20 110.3(13) . . ?
F2 C19 F1 104.5(14) . . ?
F2 C19 C20 110.6(13) . . ?
F3 C19 F1 108.7(14) . . ?
F3 C19 F2 108.1(15) . . ?
F3 C19 C20 114.2(13) . . ?
O6 C20 C19 111.7(11) . . ?
O6 C20 C21 129.6(11) . . ?
C21 C20 C19 118.7(11) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(9) . . ?
C22 C21 H21 119.7 . . ?
O7 C22 C21 128.7(9) . . ?
O7 C22 C23 114.5(9) . . ?
C21 C22 C23 116.8(9) . . ?
F4 C23 F5 107.3(10) . . ?
F4 C23 F6 107.0(9) . . ?
F4 C23 C22 114.5(10) . . ?
F5 C23 C22 110.4(9) . . ?
F6 C23 F5 106.4(11) . . ?
F6 C23 C22 110.7(9) . . ?
F10 C24 F11 106.0(13) . . ?
F10 C24 F12 107.9(15) . . ?
F10 C24 C25 118.2(14) . . ?
F11 C24 C25 110.0(12) . . ?
F12 C24 F11 108.3(11) . . ?
F12 C24 C25 106.2(11) . . ?
O9 C25 C24 114.8(12) . . ?
O9 C25 C26 126.7(14) . . ?
C26 C25 C24 117.8(12) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(13) . . ?
C27 C26 H26 119.6 . . ?
O8 C27 C26 127.4(16) . . ?
O8 C27 C28 117.9(15) . . ?
C26 C27 C28 114.6(13) . . ?
F7 C28 F9 101.4(15) . . ?
F7 C28 C27 114.4(13) . . ?
F8 C28 F7 110.5(13) . . ?
F8 C28 F9 90.3(16) . . ?
F8 C28 C27 125.2(17) . . ?
F9 C28 C27 109.4(13) . . ?
F13 C29 F14 93.9(16) . . ?
F13 C29 F15 111.2(15) . . ?
F13 C29 C30 115.7(15) . . ?
F14 C29 C30 110.8(16) . . ?
F15 C29 F14 102.0(15) . . ?
F15 C29 C30 119.2(13) . . ?
O10 C30 C29 121.6(13) . . ?
O10 C30 C31 122.5(14) . . ?
C29 C30 C31 106.5(13) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(16) . . ?
C32 C31 H31 119.1 . . ?
O11 C32 C31 126.9(16) . . ?
O11 C32 C33 115.4(14) . . ?
C31 C32 C33 117.7(14) . . ?
F16 C33 F17 101.0(16) . . ?
F16 C33 F18 110.4(16) . . ?
F16 C33 C32 117.6(18) . . ?
F17 C33 C32 110.1(14) . . ?
F18 C33 F17 105.6(17) . . ?
F18 C33 C32 111.0(13) . . ?
O12 Ce02 O17 118.6(2) . . ?
O12 Ce02 O18 72.1(2) . . ?
O12 Ce02 O22 75.5(2) . . ?
O14 Ce02 O12 92.3(2) . . ?
O14 Ce02 O17 71.9(2) . . ?
O14 Ce02 O18 122.3(2) . . ?
O14 Ce02 O22 73.7(2) . . ?
O17 Ce02 O22 143.1(2) . . ?
O18 Ce02 O17 69.0(2) . . ?
O18 Ce02 O22 144.0(2) . . ?
O19 Ce02 O12 133.7(2) . . ?
O19 Ce02 O14 131.6(2) . . ?
O19 Ce02 O17 72.4(2) . . ?
O19 Ce02 O18 71.6(3) . . ?
O19 Ce02 O22 124.6(2) . . ?
O20 Ce02 O12 79.1(2) . . ?
O20 Ce02 O14 149.7(2) . . ?
O20 Ce02 O17 137.5(2) . . ?
O20 Ce02 O18 82.9(3) . . ?
O20 Ce02 O19 68.8(2) . . ?
O20 Ce02 O22 76.1(2) . . ?
O21 Ce02 O12 145.2(2) . . ?
O21 Ce02 O14 77.3(2) . . ?
O21 Ce02 O17 89.9(2) . . ?
O21 Ce02 O18 141.1(2) . . ?
O21 Ce02 O19 71.0(3) . . ?
O21 Ce02 O20 93.2(3) . . ?
O21 Ce02 O22 69.8(3) . . ?
N7 O12 Ce02 131.9(5) . . ?
N5 O14 Ce02 134.5(5) . . ?
C41 O16 C44 105.4(7) . . ?
C53 O17 Ce02 133.9(6) . . ?
C55 O18 Ce02 134.0(6) . . ?
C58 O19 Ce02 136.0(6) . . ?
C60 O20 Ce02 137.7(7) . . ?
C63 O21 Ce02 136.4(8) . . ?
C65 O22 Ce02 135.2(7) . . ?
O14 N5 C35 121.0(8) . . ?
O14 N5 C36 126.0(7) . . ?
C36 N5 C35 112.7(8) . . ?
O15 N6 C34 122.5(8) . . ?
O15 N6 C36 124.9(8) . . ?
C36 N6 C34 112.2(7) . . ?
O12 N7 C45 125.6(7) . . ?
O12 N7 C46 121.5(8) . . ?
C45 N7 C46 112.8(8) . . ?
O13 N8 C45 125.4(9) . . ?
O13 N8 C49 122.5(8) . . ?
C45 N8 C49 111.6(8) . . ?
N6 C34 C35 101.5(7) . . ?
N6 C34 C37 105.9(8) . . ?
N6 C34 C38 110.5(8) . . ?
C37 C34 C35 113.9(9) . . ?
C38 C34 C35 115.2(9) . . ?
C38 C34 C37 109.1(9) . . ?
N5 C35 C34 101.1(7) . . ?
N5 C35 C40 106.5(8) . . ?
C39 C35 N5 109.1(8) . . ?
C39 C35 C34 116.6(9) . . ?
C39 C35 C40 109.1(10) . . ?
C40 C35 C34 113.7(9) . . ?
N5 C36 N6 108.8(8) . . ?
N5 C36 C41 127.3(8) . . ?
N6 C36 C41 123.9(9) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O16 C41 C36 117.4(8) . . ?
C42 C41 O16 110.4(8) . . ?
C42 C41 C36 132.1(9) . . ?
C41 C42 H42 127.0 . . ?
C41 C42 C43 106.0(8) . . ?
C43 C42 H42 127.0 . . ?
C42 C43 H43 126.4 . . ?
C44 C43 C42 107.2(8) . . ?
C44 C43 H43 126.4 . . ?
O16 C44 C45 115.5(8) . . ?
C43 C44 O16 111.0(8) . . ?
C43 C44 C45 133.5(9) . . ?
N7 C45 N8 109.1(8) . . ?
N7 C45 C44 128.5(8) . . ?
N8 C45 C44 122.4(9) . . ?
N7 C46 C47 106.6(8) . . ?
N7 C46 C48 107.9(8) . . ?
N7 C46 C49 101.4(8) . . ?
C47 C46 C48 111.0(11) . . ?
C47 C46 C49 114.8(9) . . ?
C48 C46 C49 114.1(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C46 101.2(7) . . ?
N8 C49 C50 106.9(9) . . ?
N8 C49 C51 109.1(8) . . ?
C50 C49 C46 114.3(9) . . ?
C51 C49 C46 115.6(10) . . ?
C51 C49 C50 109.1(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F19 C52 F20 108.1(10) . . ?
F19 C52 F21 107.7(9) . . ?
F19 C52 C53 115.2(9) . . ?
F20 C52 C53 109.1(9) . . ?
F21 C52 F20 107.1(10) . . ?
F21 C52 C53 109.4(10) . . ?
O17 C53 C52 114.9(9) . . ?
O17 C53 C54 128.0(9) . . ?
C54 C53 C52 116.9(9) . . ?
C53 C54 H54 118.5 . . ?
C53 C54 C55 123.1(9) . . ?
C55 C54 H54 118.5 . . ?
O18 C55 C54 126.3(9) . . ?
O18 C55 C56 114.0(9) . . ?
C54 C55 C56 119.6(9) . . ?
F22 C56 F24 105.4(12) . . ?
F22 C56 C55 111.0(11) . . ?
F23 C56 F22 107.0(13) . . ?
F23 C56 F24 106.9(11) . . ?
F23 C56 C55 114.9(11) . . ?
F24 C56 C55 111.1(13) . . ?
F25 C57 F27 105.6(11) . . ?
F25 C57 C58 110.1(10) . . ?
F26 C57 F25 108.5(11) . . ?
F26 C57 F27 106.5(11) . . ?
F26 C57 C58 112.2(10) . . ?
F27 C57 C58 113.6(10) . . ?
O19 C58 C57 112.0(9) . . ?
O19 C58 C59 129.0(10) . . ?
C59 C58 C57 118.9(10) . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.1(10) . . ?
C60 C59 H59 119.5 . . ?
O20 C60 C59 127.4(10) . . ?
O20 C60 C61 115.0(10) . . ?
C59 C60 C61 117.6(10) . . ?
F28 C61 C60 108.9(12) . . ?
F29 C61 F28 107.2(13) . . ?
F29 C61 F30 106.6(13) . . ?
F29 C61 C60 112.7(10) . . ?
F30 C61 F28 108.1(13) . . ?
F30 C61 C60 113.1(12) . . ?
F31 C62 F33 103.8(12) . . ?
F31 C62 C63 112.1(11) . . ?
F32 C62 F31 106.3(17) . . ?
F32 C62 F33 109.1(14) . . ?
F32 C62 C63 112.4(11) . . ?
F33 C62 C63 112.7(16) . . ?
O21 C63 C62 111.7(13) . . ?
O21 C63 C64 129.3(11) . . ?
C64 C63 C62 119.0(13) . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.9(10) . . ?
C65 C64 H64 120.1 . . ?
O22 C65 C64 129.3(11) . . ?
O22 C65 C66 115.3(10) . . ?
C64 C65 C66 115.3(10) . . ?
F34 C66 F35 109.4(14) . . ?
F34 C66 F36 102.8(13) . . ?
F34 C66 C65 116.7(12) . . ?
F35 C66 F36 100.3(12) . . ?
F35 C66 C65 115.2(9) . . ?
F36 C66 C65 110.4(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
Ce01 O1 N1 C1 129.3(8) . . . . ?
Ce01 O1 N1 C3 -55.8(12) . . . . ?
Ce01 O3 N3 C12 49.4(12) . . . . ?
Ce01 O3 N3 C14 -120.9(8) . . . . ?
Ce01 O6 C20 C19 -147.9(9) . . . . ?
Ce01 O6 C20 C21 34.1(17) . . . . ?
Ce01 O7 C22 C21 -14.8(14) . . . . ?
Ce01 O7 C22 C23 167.3(6) . . . . ?
Ce01 O8 C27 C26 -28(3) . . . . ?
Ce01 O8 C27 C28 154.5(10) . . . . ?
Ce01 O9 C25 C24 -166.0(7) . . . . ?
Ce01 O9 C25 C26 24(2) . . . . ?
Ce01 O10 C30 C29 178.8(11) . . . . ?
Ce01 O10 C30 C31 37(2) . . . . ?
Ce01 O11 C32 C31 -15(2) . . . . ?
Ce01 O11 C32 C33 163.7(9) . . . . ?
F1 C19 C20 O6 49.6(17) . . . . ?
F1 C19 C20 C21 -132.1(13) . . . . ?
F2 C19 C20 O6 -65.4(16) . . . . ?
F2 C19 C20 C21 112.9(14) . . . . ?
F3 C19 C20 O6 172.4(13) . . . . ?
F3 C19 C20 C21 -9(2) . . . . ?
F10 C24 C25 O9 59(2) . . . . ?
F10 C24 C25 C26 -129.5(18) . . . . ?
F11 C24 C25 O9 -178.8(12) . . . . ?
F11 C24 C25 C26 -7.8(19) . . . . ?
F12 C24 C25 O9 -61.9(17) . . . . ?
F12 C24 C25 C26 109.2(16) . . . . ?
F13 C29 C30 O10 39(3) . . . . ?
F13 C29 C30 C31 -173.9(17) . . . . ?
F14 C29 C30 O10 -66(2) . . . . ?
F14 C29 C30 C31 80.8(17) . . . . ?
F15 C29 C30 O10 175.8(15) . . . . ?
F15 C29 C30 C31 -37(2) . . . . ?
O1 N1 C1 C2 -169.7(8) . . . . ?
O1 N1 C1 C4 72.0(11) . . . . ?
O1 N1 C1 C5 -46.7(13) . . . . ?
O1 N1 C3 N2 -179.0(8) . . . . ?
O1 N1 C3 C8 4.6(15) . . . . ?
O2 N2 C2 C1 -169.2(9) . . . . ?
O2 N2 C2 C6 73.8(12) . . . . ?
O2 N2 C2 C7 -46.6(14) . . . . ?
O2 N2 C3 N1 177.7(9) . . . . ?
O2 N2 C3 C8 -5.6(14) . . . . ?
O3 N3 C12 N4 -175.8(8) . . . . ?
O3 N3 C12 C11 7.1(15) . . . . ?
O3 N3 C14 C13 -173.5(8) . . . . ?
O3 N3 C14 C17 -52.9(11) . . . . ?
O3 N3 C14 C18 66.8(11) . . . . ?
O4 N4 C12 N3 178.0(9) . . . . ?
O4 N4 C12 C11 -4.8(15) . . . . ?
O4 N4 C13 C14 -169.4(9) . . . . ?
O4 N4 C13 C15 72.4(12) . . . . ?
O4 N4 C13 C16 -47.7(14) . . . . ?
O5 C8 C9 C10 -0.9(11) . . . . ?
O5 C11 C12 N3 5.0(13) . . . . ?
O5 C11 C12 N4 -171.7(8) . . . . ?
O6 C20 C21 C22 -4.0(19) . . . . ?
O7 C22 C23 F4 173.7(9) . . . . ?
O7 C22 C23 F5 -65.0(12) . . . . ?
O7 C22 C23 F6 52.6(13) . . . . ?
O8 C27 C28 F7 72(2) . . . . ?
O8 C27 C28 F8 -145.7(19) . . . . ?
O8 C27 C28 F9 -41(2) . . . . ?
O9 C25 C26 C27 -4(3) . . . . ?
O10 C30 C31 C32 -15(3) . . . . ?
O11 C32 C33 F16 -161.0(17) . . . . ?
O11 C32 C33 F17 -46(2) . . . . ?
O11 C32 C33 F18 70.5(18) . . . . ?
N1 C1 C2 N2 -18.3(9) . . . . ?
N1 C1 C2 C6 93.5(10) . . . . ?
N1 C1 C2 C7 -138.4(10) . . . . ?
N1 C3 C8 O5 -10.9(14) . . . . ?
N1 C3 C8 C9 162.3(10) . . . . ?
N2 C3 C8 O5 173.1(8) . . . . ?
N2 C3 C8 C9 -13.7(16) . . . . ?
N4 C13 C14 N3 -17.5(10) . . . . ?
N4 C13 C14 C17 -134.9(9) . . . . ?
N4 C13 C14 C18 97.3(10) . . . . ?
C1 N1 C3 N2 -3.8(11) . . . . ?
C1 N1 C3 C8 179.7(9) . . . . ?
C2 N2 C3 N1 -10.2(11) . . . . ?
C2 N2 C3 C8 166.4(8) . . . . ?
C3 N1 C1 C2 14.9(10) . . . . ?
C3 N1 C1 C4 -103.4(10) . . . . ?
C3 N1 C1 C5 137.9(10) . . . . ?
C3 N2 C2 C1 18.6(11) . . . . ?
C3 N2 C2 C6 -98.5(10) . . . . ?
C3 N2 C2 C7 141.2(10) . . . . ?
C3 C8 C9 C10 -174.4(10) . . . . ?
C4 C1 C2 N2 95.5(10) . . . . ?
C4 C1 C2 C6 -152.7(10) . . . . ?
C4 C1 C2 C7 -24.7(13) . . . . ?
C5 C1 C2 N2 -136.9(11) . . . . ?
C5 C1 C2 C6 -25.1(14) . . . . ?
C5 C1 C2 C7 102.9(13) . . . . ?
C8 O5 C11 C10 -1.1(10) . . . . ?
C8 O5 C11 C12 176.4(7) . . . . ?
C8 C9 C10 C11 0.2(12) . . . . ?
C9 C10 C11 O5 0.6(11) . . . . ?
C9 C10 C11 C12 -176.5(9) . . . . ?
C10 C11 C12 N3 -178.1(10) . . . . ?
C10 C11 C12 N4 5.2(16) . . . . ?
C11 O5 C8 C3 175.9(7) . . . . ?
C11 O5 C8 C9 1.2(10) . . . . ?
C12 N3 C14 C13 15.0(10) . . . . ?
C12 N3 C14 C17 135.6(8) . . . . ?
C12 N3 C14 C18 -104.8(9) . . . . ?
C12 N4 C13 C14 17.1(11) . . . . ?
C12 N4 C13 C15 -101.2(10) . . . . ?
C12 N4 C13 C16 138.7(10) . . . . ?
C13 N4 C12 N3 -8.5(11) . . . . ?
C13 N4 C12 C11 168.7(9) . . . . ?
C14 N3 C12 N4 -5.0(11) . . . . ?
C14 N3 C12 C11 177.8(8) . . . . ?
C15 C13 C14 N3 93.6(10) . . . . ?
C15 C13 C14 C17 -23.8(13) . . . . ?
C15 C13 C14 C18 -151.6(9) . . . . ?
C16 C13 C14 N3 -136.3(11) . . . . ?
C16 C13 C14 C17 106.3(12) . . . . ?
C16 C13 C14 C18 -21.6(14) . . . . ?
C19 C20 C21 C22 178.0(11) . . . . ?
C20 C21 C22 O7 -5.6(17) . . . . ?
C20 C21 C22 C23 172.4(10) . . . . ?
C21 C22 C23 F4 -4.6(14) . . . . ?
C21 C22 C23 F5 116.7(11) . . . . ?
C21 C22 C23 F6 -125.7(11) . . . . ?
C24 C25 C26 C27 -173.9(17) . . . . ?
C25 C26 C27 O8 6(3) . . . . ?
C25 C26 C27 C28 -176.8(16) . . . . ?
C26 C27 C28 F7 -105(2) . . . . ?
C26 C27 C28 F8 37(3) . . . . ?
C26 C27 C28 F9 141.6(18) . . . . ?
C29 C30 C31 C32 -161.6(16) . . . . ?
C30 C31 C32 O11 3(3) . . . . ?
C30 C31 C32 C33 -175.6(14) . . . . ?
C31 C32 C33 F16 18(2) . . . . ?
C31 C32 C33 F17 133.0(18) . . . . ?
C31 C32 C33 F18 -110.4(18) . . . . ?
Ce02 O12 N7 C45 55.9(11) . . . . ?
Ce02 O12 N7 C46 -119.2(8) . . . . ?
Ce02 O14 N5 C35 131.4(7) . . . . ?
Ce02 O14 N5 C36 -55.1(12) . . . . ?
Ce02 O17 C53 C52 168.2(7) . . . . ?
Ce02 O17 C53 C54 -15.5(17) . . . . ?
Ce02 O18 C55 C54 21.0(16) . . . . ?
Ce02 O18 C55 C56 -162.9(9) . . . . ?
Ce02 O19 C58 C57 179.3(8) . . . . ?
Ce02 O19 C58 C59 -2.7(18) . . . . ?
Ce02 O20 C60 C59 -1(2) . . . . ?
Ce02 O20 C60 C61 177.7(9) . . . . ?
Ce02 O21 C63 C62 178.3(8) . . . . ?
Ce02 O21 C63 C64 -1.9(18) . . . . ?
Ce02 O22 C65 C64 -2.0(18) . . . . ?
Ce02 O22 C65 C66 174.2(8) . . . . ?
F19 C52 C53 O17 -174.3(10) . . . . ?
F19 C52 C53 C54 8.9(16) . . . . ?
F20 C52 C53 O17 63.9(13) . . . . ?
F20 C52 C53 C54 -112.8(11) . . . . ?
F21 C52 C53 O17 -52.8(13) . . . . ?
F21 C52 C53 C54 130.4(11) . . . . ?
F25 C57 C58 O19 66.0(13) . . . . ?
F25 C57 C58 C59 -112.3(12) . . . . ?
F26 C57 C58 O19 -55.0(13) . . . . ?
F26 C57 C58 C59 126.7(12) . . . . ?
F27 C57 C58 O19 -175.8(10) . . . . ?
F27 C57 C58 C59 5.9(16) . . . . ?
F31 C62 C63 O21 61.1(16) . . . . ?
F31 C62 C63 C64 -118.8(15) . . . . ?
F32 C62 C63 O21 -58.5(18) . . . . ?
F32 C62 C63 C64 121.6(16) . . . . ?
F33 C62 C63 O21 177.7(12) . . . . ?
F33 C62 C63 C64 -2.1(18) . . . . ?
O12 N7 C45 N8 -179.2(8) . . . . ?
O12 N7 C45 C44 -0.3(15) . . . . ?
O12 N7 C46 C47 69.9(11) . . . . ?
O12 N7 C46 C48 -49.4(12) . . . . ?
O12 N7 C46 C49 -169.7(7) . . . . ?
O13 N8 C45 N7 178.3(9) . . . . ?
O13 N8 C45 C44 -0.7(15) . . . . ?
O13 N8 C49 C46 -169.8(9) . . . . ?
O13 N8 C49 C50 70.3(12) . . . . ?
O13 N8 C49 C51 -47.5(13) . . . . ?
O14 N5 C35 C34 -170.6(7) . . . . ?
O14 N5 C35 C39 -47.3(12) . . . . ?
O14 N5 C35 C40 70.3(11) . . . . ?
O14 N5 C36 N6 -178.6(8) . . . . ?
O14 N5 C36 C41 2.0(15) . . . . ?
O15 N6 C34 C35 -169.7(8) . . . . ?
O15 N6 C34 C37 71.1(11) . . . . ?
O15 N6 C34 C38 -46.9(12) . . . . ?
O15 N6 C36 N5 178.7(8) . . . . ?
O15 N6 C36 C41 -2.0(14) . . . . ?
O16 C41 C42 C43 -1.6(11) . . . . ?
O16 C44 C45 N7 10.9(14) . . . . ?
O16 C44 C45 N8 -170.3(8) . . . . ?
O17 C53 C54 C55 -3.3(19) . . . . ?
O18 C55 C56 F22 -61.4(16) . . . . ?
O18 C55 C56 F23 177.1(12) . . . . ?
O18 C55 C56 F24 55.6(14) . . . . ?
O19 C58 C59 C60 -0.3(19) . . . . ?
O20 C60 C61 F28 -93.8(15) . . . . ?
O20 C60 C61 F29 25.0(18) . . . . ?
O20 C60 C61 F30 146.0(12) . . . . ?
O21 C63 C64 C65 -1.4(19) . . . . ?
O22 C65 C66 F34 -122.9(14) . . . . ?
O22 C65 C66 F35 7.5(17) . . . . ?
O22 C65 C66 F36 120.2(13) . . . . ?
N5 C36 C41 O16 -12.0(14) . . . . ?
N5 C36 C41 C42 164.1(10) . . . . ?
N6 C34 C35 N5 -17.9(8) . . . . ?
N6 C34 C35 C39 -136.0(9) . . . . ?
N6 C34 C35 C40 95.8(9) . . . . ?
N6 C36 C41 O16 168.8(8) . . . . ?
N6 C36 C41 C42 -15.1(16) . . . . ?
N7 C46 C49 N8 -18.2(9) . . . . ?
N7 C46 C49 C50 96.3(9) . . . . ?
N7 C46 C49 C51 -135.8(8) . . . . ?
C34 N6 C36 N5 -8.7(10) . . . . ?
C34 N6 C36 C41 170.7(8) . . . . ?
C35 N5 C36 N6 -4.7(10) . . . . ?
C35 N5 C36 C41 176.0(8) . . . . ?
C36 N5 C35 C34 15.1(10) . . . . ?
C36 N5 C35 C39 138.5(9) . . . . ?
C36 N5 C35 C40 -104.0(10) . . . . ?
C36 N6 C34 C35 17.5(10) . . . . ?
C36 N6 C34 C37 -101.8(10) . . . . ?
C36 N6 C34 C38 140.2(9) . . . . ?
C36 C41 C42 C43 -177.8(10) . . . . ?
C37 C34 C35 N5 95.5(9) . . . . ?
C37 C34 C35 C39 -22.6(12) . . . . ?
C37 C34 C35 C40 -150.8(9) . . . . ?
C38 C34 C35 N5 -137.3(8) . . . . ?
C38 C34 C35 C39 104.6(11) . . . . ?
C38 C34 C35 C40 -23.6(12) . . . . ?
C41 O16 C44 C43 -1.5(10) . . . . ?
C41 O16 C44 C45 178.5(7) . . . . ?
C41 C42 C43 C44 0.6(11) . . . . ?
C42 C43 C44 O16 0.6(11) . . . . ?
C42 C43 C44 C45 -179.4(10) . . . . ?
C43 C44 C45 N7 -169.2(11) . . . . ?
C43 C44 C45 N8 9.6(17) . . . . ?
C44 O16 C41 C36 178.8(8) . . . . ?
C44 O16 C41 C42 1.9(10) . . . . ?
C45 N7 C46 C47 -105.9(10) . . . . ?
C45 N7 C46 C48 134.8(10) . . . . ?
C45 N7 C46 C49 14.6(10) . . . . ?
C45 N8 C49 C46 18.3(10) . . . . ?
C45 N8 C49 C50 -101.6(10) . . . . ?
C45 N8 C49 C51 140.5(9) . . . . ?
C46 N7 C45 N8 -3.6(10) . . . . ?
C46 N7 C45 C44 175.2(9) . . . . ?
C47 C46 C49 N8 96.3(9) . . . . ?
C47 C46 C49 C50 -149.3(9) . . . . ?
C47 C46 C49 C51 -21.4(12) . . . . ?
C48 C46 C49 N8 -133.9(9) . . . . ?
C48 C46 C49 C50 -19.5(13) . . . . ?
C48 C46 C49 C51 108.4(11) . . . . ?
C49 N8 C45 N7 -10.0(11) . . . . ?
C49 N8 C45 C44 171.0(8) . . . . ?
C52 C53 C54 C55 173.0(10) . . . . ?
C53 C54 C55 O18 0.5(19) . . . . ?
C53 C54 C55 C56 -175.4(12) . . . . ?
C54 C55 C56 F22 115.0(13) . . . . ?
C54 C55 C56 F23 -7(2) . . . . ?
C54 C55 C56 F24 -128.0(12) . . . . ?
C57 C58 C59 C60 177.6(11) . . . . ?
C58 C59 C60 O20 2(2) . . . . ?
C58 C59 C60 C61 -176.3(12) . . . . ?
C59 C60 C61 F28 84.7(16) . . . . ?
C59 C60 C61 F29 -156.5(13) . . . . ?
C59 C60 C61 F30 -35.5(19) . . . . ?
C62 C63 C64 C65 178.4(11) . . . . ?
C63 C64 C65 O22 3.4(19) . . . . ?
C63 C64 C65 C66 -172.8(11) . . . . ?
C64 C65 C66 F34 53.8(18) . . . . ?
C64 C65 C66 F35 -175.8(12) . . . . ?
C64 C65 C66 F36 -63.0(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a150116a
_audit_block_doi                 10.5517/cc1jbk1g
_database_code_depnum_ccdc_archive 'CCDC 1410315'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H29 F18 N4 O11 Pr)'
_chemical_formula_sum            'C66 H58 F36 N8 O22 Pr2'
_chemical_formula_weight         2281.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Gd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9203(4)
_cell_length_b                   17.1400(5)
_cell_length_c                   21.2848(7)
_cell_angle_alpha                68.426(3)
_cell_angle_beta                 87.010(3)
_cell_angle_gamma                66.321(3)
_cell_volume                     4297.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18008
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5860
_cell_measurement_theta_min      3.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   38.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   19.0000 -120.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   38.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   -3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4301  125.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.4301 -125.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   44.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.4301 -125.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  8 omega  101.00  167.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  125.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega  111.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064   15.0000  -30.0000 65

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064 -125.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   29.00  141.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 17 omega   45.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   96.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064 -125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   47.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064   15.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 20 omega  148.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064   15.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064   15.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   72.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 23 omega   65.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064 -125.0000    0.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0038443000
_diffrn_orient_matrix_UB_12      -0.0973235000
_diffrn_orient_matrix_UB_13      0.0371377000
_diffrn_orient_matrix_UB_21      -0.0661570000
_diffrn_orient_matrix_UB_22      0.0126370000
_diffrn_orient_matrix_UB_23      -0.0616425000
_diffrn_orient_matrix_UB_31      0.1019690000
_diffrn_orient_matrix_UB_32      -0.0402222000
_diffrn_orient_matrix_UB_33      -0.0309171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13809
_reflns_number_total             15363
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1296
_refine_ls_number_reflns         15363
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+0.6938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1'-C3' = C3'-C5' = C6'-C8' = C8'-C10'
 2.51 with sigma of 0.01
 C2-C4 = C7-C9 = C2'-C4' = C7'-C9'
 2.43 with sigma of 0.01
 O4-C9 = O3-C7 = O2-C4 = O1-C2
 1.25 with sigma of 0.01
 C9-C10 = C7-C6 = C5-C4 = C2-C1
 1.54 with sigma of 0.01
 C9-C8 = C8-C7 = C4-C3 = C3-C2
 1.38 with sigma of 0.01
 F12-C10 = F10-C10 = F11-C10 = F8-C6 = F7-C6 = F9-C6 = F6-C5
 1.33 with sigma of 0.01
 F4-C5 = F5-C5 = F2-C1 = F3-C1 = F1-C1
 1.33 with sigma of 0.01
 C10'-F11' = C10'-F12' = C10'-F10'
 1.33 with sigma of 0.01
 F11'-C9' = F10'-C9' = F12'-C9'
 2.43 with sigma of 0.01
 O1'-Pr1 = O2'-Pr1 = O3'-Pr1 = O4'-Pr1
 2.48 with sigma of 0.02
 O1'-C2' = O2'-C4' = O3'-C7' = O4'-C9'
 1.25 with sigma of 0.01
 C1'-C2' = C4'-C5' = C6'-C7' = C9'-C10'
 1.54 with sigma of 0.01
 C1'-F1' = C1'-F2' = C1'-F3' = C5'-F4' = C5'-F5' = C5'-F6'
 1.33 with sigma of 0.01
 C2'-C3' = C3'-C4' = C7'-C8' = C8'-C9'
 1.39 with sigma of 0.01
 F1'-C2' = F2'-C2' = F3'-C2'
 2.37 with sigma of 0.01
 F4'-C4' = F5'-C4' = F6'-C4'
 2.37 with sigma of 0.01
 F7'-C7' = F8'-C7' = F9'-C7'
 2.37 with sigma of 0.01
 F4'-C5' = F5'-C5' = F6'-C5'
 1.33 with sigma of 0.01
 F10'-F11' \\sim F10'-F12' \\sim F11'-F12'
 with sigma of 0.001
 F6-F5 \\sim F5-F4
 with sigma of 0.02
 F5-F4 \\sim F4-F6
 with sigma of 0.02
 F7-F8 \\sim F8-F9
 with sigma of 0.02
 F9-F7 \\sim F7-F8
 with sigma of 0.02
 F4'-F5' \\sim F4'-F6' \\sim F5'-F6'
 with sigma of 0.001
 F10-F12 \\sim F12-F11
 with sigma of 0.02
 F11-F10 \\sim F10-F12
 with sigma of 0.02
 F2-F3 \\sim F3-F1
 with sigma of 0.02
 F3-F1 \\sim F1-F2
 with sigma of 0.02
 F1'-F2' \\sim F1'-F3' \\sim F2'-F3'
 with sigma of 0.001
 F4'-F5' \\sim F4'-F6' \\sim F5'-F6'
 with sigma of 0.001
 F7'-F8' \\sim F7'-F9' \\sim F8'-F9'
 with sigma of 0.001
 F2-C2 \\sim F3-F1
 with sigma of 0.02
 F1-C2 \\sim F2-C2 \\sim F3-C2
 with sigma of 0.002
3. Restrained planarity
 C1', C2', O1', C3', C4', O2', C5'
 with sigma of 0.001
 C6', C7', C8', C9', C10', O4', O3'
 with sigma of 0.001
 C6, C7, C8, C9, C10, O4, O3
 with sigma of 0.01
 C1, C2, O1, C3, C4, O2, C5
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C2') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F3) \\sim Ueq, Uanis(F3') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F9) = Uanis(F6')
Uanis(F8) = Uanis(F4')
Uanis(F7) = Uanis(F5')
Uanis(F6) = Uanis(F8')
Uanis(F4) = Uanis(F7')
Uanis(F5) = Uanis(F9')
Uanis(F6') = Uanis(F9)
Uanis(F5') = Uanis(F8)
Uanis(F4') = Uanis(F7)
Uanis(C10) = Uanis(C10')
Uanis(F11') = Uanis(F11)
Uanis(F10) = Uanis(F10')
Uanis(F12) = Uanis(F12')
Uanis(F3) = Uanis(F3')
Uanis(F2) = Uanis(F2')
Uanis(F1) = Uanis(F1')
Uanis(C9) = Uanis(C9')
Uanis(C8) = Uanis(C8')
Uanis(C7) = Uanis(C4')
Uanis(C6) = Uanis(C5')
Uanis(C5) = Uanis(C6')
Uanis(C4) = Uanis(C7')
Uanis(C3) = Uanis(C3')
Uanis(C2) = Uanis(C2')
Uanis(C1) = Uanis(C1')
Uanis(O4) = Uanis(O4')
Uanis(O3) = Uanis(O2')
Uanis(O2) = Uanis(O3')
Uanis(O1) = Uanis(O1')
5. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F4')=Sof(F5')=Sof(F6')=Sof(F7')=Sof(F8')=
 Sof(F9')=Sof(F12')=Sof(F10')=Sof(F11')=Sof(O1')=Sof(O2')=Sof(O3')=Sof(O4')=
 Sof(C1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(C5')=Sof(C6')=Sof(C7')=
 Sof(C8')=Sof(H8')=Sof(C9')=Sof(C10')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C1)=Sof(C2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(C10)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C3'(H3'), C8'(H8'), C13(H13), C24(H24), C25(H25), C36(H36),
 C41(H41), C46(H46), C57(H57), C58(H58)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.61492(2) 0.31771(2) 0.83267(2) 0.01348(7) Uani 1 1 d D . . . .
F1 F 0.6386(7) 0.4059(4) 1.0276(3) 0.079(2) Uani 0.622(2) 1 d D . P A 1
F2 F 0.6381(6) 0.2862(6) 1.1111(3) 0.060(2) Uani 0.622(2) 1 d D . P A 1
F3 F 0.7845(4) 0.2843(6) 1.0706(3) 0.0736(18) Uani 0.622(2) 1 d D U P A 1
F4 F 0.6095(5) 0.0409(4) 1.0868(3) 0.0628(14) Uani 0.622(2) 1 d D . P A 1
F5 F 0.7163(5) -0.0071(4) 1.0172(4) 0.0516(16) Uani 0.622(2) 1 d D . P A 1
F6 F 0.5456(5) 0.0606(4) 0.9883(3) 0.0661(15) Uani 0.622(2) 1 d D . P A 1
F7 F 0.4150(4) 0.3785(4) 1.0129(2) 0.0483(8) Uani 0.622(2) 1 d D . P A 1
F8 F 0.3087(4) 0.3174(4) 1.0177(3) 0.0483(8) Uani 0.622(2) 1 d D . P A 1
F9 F 0.2693(7) 0.4561(4) 0.9501(4) 0.0481(10) Uani 0.622(2) 1 d D . P A 1
F10 F 0.2881(6) 0.1813(5) 0.8648(5) 0.0486(18) Uani 0.622(2) 1 d D . P A 1
F11 F 0.4316(4) 0.1273(3) 0.8229(3) 0.0506(12) Uani 0.622(2) 1 d D . P A 1
F12 F 0.3077(7) 0.2545(4) 0.7624(4) 0.0467(16) Uani 0.622(2) 1 d D . P A 1
O1 O 0.6642(6) 0.3226(4) 0.9415(4) 0.0202(8) Uani 0.622(2) 1 d D . P A 1
O2 O 0.6341(6) 0.1766(5) 0.9223(4) 0.0178(11) Uani 0.622(2) 1 d D . P A 1
O3 O 0.4666(7) 0.3757(4) 0.8918(4) 0.0175(10) Uani 0.622(2) 1 d D . P A 1
O4 O 0.4708(6) 0.2770(4) 0.8125(4) 0.0160(10) Uani 0.622(2) 1 d D . P A 1
C1 C 0.6768(5) 0.3161(5) 1.0542(3) 0.037(2) Uani 0.622(2) 1 d D . P A 1
C2 C 0.6625(3) 0.2759(3) 1.0032(3) 0.0240(13) Uani 0.622(2) 1 d D U P A 1
C3 C 0.6468(4) 0.1949(4) 1.0287(3) 0.0308(13) Uani 0.622(2) 1 d D . P A 1
H3 H 0.6441 0.1686 1.0751 0.037 Uiso 0.622(2) 1 calc R . P A 1
C4 C 0.6352(4) 0.1524(4) 0.9876(3) 0.0260(11) Uani 0.622(2) 1 d D . P A 1
C5 C 0.6233(5) 0.0602(5) 1.0209(3) 0.0368(12) Uani 0.622(2) 1 d D . P A 1
C6 C 0.3487(5) 0.3723(4) 0.9761(3) 0.0270(12) Uani 0.622(2) 1 d D . P A 1
C7 C 0.3979(4) 0.3433(3) 0.9174(2) 0.0222(10) Uani 0.622(2) 1 d D . P A 1
C8 C 0.3630(4) 0.2884(3) 0.8991(3) 0.0270(12) Uani 0.622(2) 1 d D . P A 1
H8 H 0.3115 0.2713 0.9221 0.032 Uiso 0.622(2) 1 calc R . P A 1
C9 C 0.4036(4) 0.2586(3) 0.8470(2) 0.0217(12) Uani 0.622(2) 1 d D . P A 1
C10 C 0.3607(5) 0.2002(4) 0.8262(4) 0.0243(10) Uani 0.622(2) 1 d D . P A 1
F1' F 0.8017(6) 0.2209(5) 1.0552(4) 0.079(2) Uani 0.378(2) 1 d D . P A 2
F2' F 0.6772(9) 0.2573(7) 1.1148(4) 0.060(2) Uani 0.378(2) 1 d D . P A 2
F3' F 0.7287(7) 0.3577(6) 1.0512(5) 0.0736(18) Uani 0.378(2) 1 d D U P A 2
F4' F 0.2957(5) 0.3383(6) 0.9321(3) 0.0483(8) Uani 0.378(2) 1 d D . P A 2
F5' F 0.3401(7) 0.3175(7) 1.0350(4) 0.0483(8) Uani 0.378(2) 1 d D . P A 2
F6' F 0.2781(10) 0.4549(5) 0.9568(6) 0.0481(10) Uani 0.378(2) 1 d D . P A 2
F7' F 0.5477(8) 0.0468(6) 1.0587(4) 0.0628(14) Uani 0.378(2) 1 d D . P A 2
F8' F 0.6692(7) 0.0877(6) 1.0600(4) 0.0661(15) Uani 0.378(2) 1 d D . P A 2
F9' F 0.6902(8) -0.0154(6) 1.0245(7) 0.0516(16) Uani 0.378(2) 1 d D . P A 2
F12' F 0.3089(11) 0.2790(7) 0.7599(5) 0.0467(16) Uani 0.378(2) 1 d D . P A 2
F10' F 0.2725(8) 0.2156(8) 0.8601(8) 0.0486(18) Uani 0.378(2) 1 d D . P A 2
F11' F 0.3791(7) 0.1318(5) 0.8106(5) 0.0506(12) Uani 0.378(2) 1 d D . P A 2
O1' O 0.6749(11) 0.3243(4) 0.9393(5) 0.0202(8) Uani 0.378(2) 1 d D . P A 2
O2' O 0.4553(13) 0.3728(5) 0.8879(6) 0.0175(10) Uani 0.378(2) 1 d D . P A 2
O3' O 0.6415(10) 0.1769(8) 0.9316(7) 0.0178(11) Uani 0.378(2) 1 d D . P A 2
O4' O 0.4871(11) 0.2613(8) 0.8149(8) 0.0160(10) Uani 0.378(2) 1 d D . P A 2
C1' C 0.7095(6) 0.2847(3) 1.0546(4) 0.037(2) Uani 0.378(2) 1 d D . P A 2
C2' C 0.6310(4) 0.31470(14) 0.9938(3) 0.0240(13) Uani 0.378(2) 1 d D U P A 2
C3' C 0.5271(5) 0.3271(3) 1.0048(4) 0.0308(13) Uani 0.378(2) 1 d D . P A 2
H3' H 0.5075 0.3170 1.0486 0.037 Uiso 0.378(2) 1 calc R . P A 2
C4' C 0.4519(5) 0.3545(3) 0.9513(4) 0.0222(10) Uani 0.378(2) 1 d D . P A 2
C5' C 0.3383(6) 0.3664(5) 0.9691(4) 0.0270(12) Uani 0.378(2) 1 d D . P A 2
C6' C 0.6171(10) 0.0661(5) 1.0247(4) 0.0368(12) Uani 0.378(2) 1 d D . P A 2
C7' C 0.5799(5) 0.1367(3) 0.9514(2) 0.0260(11) Uani 0.378(2) 1 d D . P A 2
C8' C 0.4883(5) 0.1456(4) 0.9193(3) 0.0270(12) Uani 0.378(2) 1 d D . P A 2
H8' H 0.4529 0.1095 0.9424 0.032 Uiso 0.378(2) 1 calc R . P A 2
C9' C 0.4506(5) 0.2087(4) 0.8526(3) 0.0217(12) Uani 0.378(2) 1 d D . P A 2
C10' C 0.3485(7) 0.2142(6) 0.8207(5) 0.0243(10) Uani 0.378(2) 1 d D . P A 2
F13 F 0.3657(2) 0.4696(2) 0.61188(13) 0.0400(6) Uani 1 1 d . . . . .
F14 F 0.5005(2) 0.49361(17) 0.57220(12) 0.0311(5) Uani 1 1 d . . . . .
F15 F 0.4633(2) 0.39197(18) 0.55556(12) 0.0336(6) Uani 1 1 d . . . . .
F16 F 0.6827(3) 0.04507(19) 0.80118(15) 0.0462(7) Uani 1 1 d . . . . .
F17 F 0.7961(2) 0.0643(2) 0.73112(17) 0.0484(8) Uani 1 1 d . . . . .
F18 F 0.6446(3) 0.08264(19) 0.69447(15) 0.0449(7) Uani 1 1 d . . . . .
O5 O 0.5434(2) 0.39140(17) 0.70891(13) 0.0181(5) Uani 1 1 d . . . . .
O6 O 0.6899(2) 0.20849(19) 0.77746(13) 0.0208(5) Uani 1 1 d . . . . .
O7 O 0.5938(2) 0.47594(18) 0.79423(12) 0.0185(5) Uani 1 1 d . . . . .
O8 O 0.6076(2) 0.64804(19) 0.57135(13) 0.0235(6) Uani 1 1 d . . . . .
O9 O 0.8102(2) 0.25089(18) 0.85706(12) 0.0178(5) Uani 1 1 d . . . . .
O10 O 0.9938(2) 0.1702(2) 0.68784(14) 0.0258(6) Uani 1 1 d . . . . .
O11 O 0.75279(19) 0.38662(18) 0.73046(12) 0.0169(5) Uani 1 1 d . . . . .
N1 N 0.5709(2) 0.5434(2) 0.73527(15) 0.0161(6) Uani 1 1 d . . . . .
N2 N 0.5765(2) 0.6256(2) 0.62978(16) 0.0176(6) Uani 1 1 d . . . . .
N3 N 0.8828(2) 0.2062(2) 0.82679(15) 0.0157(6) Uani 1 1 d . . . . .
N4 N 0.9696(2) 0.1661(2) 0.74681(16) 0.0191(6) Uani 1 1 d . . . . .
C11 C 0.4654(3) 0.4283(3) 0.60065(19) 0.0225(8) Uani 1 1 d . . . . .
C12 C 0.5345(3) 0.3572(3) 0.66803(18) 0.0191(7) Uani 1 1 d . . . . .
C13 C 0.5786(3) 0.2648(3) 0.67572(19) 0.0217(8) Uani 1 1 d . . . . .
H13 H 0.5590 0.2480 0.6433 0.026 Uiso 1 1 calc R . . . .
C14 C 0.6511(3) 0.1980(3) 0.73083(19) 0.0197(7) Uani 1 1 d . . . . .
C15 C 0.6934(4) 0.0964(3) 0.7392(2) 0.0346(10) Uani 1 1 d . . . . .
C16 C 0.6218(3) 0.5412(3) 0.68104(18) 0.0177(7) Uani 1 1 d . . . . .
C17 C 0.4861(3) 0.6367(3) 0.72559(19) 0.0190(7) Uani 1 1 d . . . . .
C18 C 0.3894(3) 0.6248(3) 0.7563(2) 0.0299(9) Uani 1 1 d . . . . .
H18A H 0.3682 0.5914 0.7364 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.3328 0.6843 0.7472 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.4060 0.5915 0.8045 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.5302(3) 0.6781(3) 0.7626(2) 0.0259(8) Uani 1 1 d . . . . .
H19A H 0.5472 0.6395 0.8100 0.039 Uiso 1 1 calc GR . . . .
H19B H 0.4784 0.7383 0.7572 0.039 Uiso 1 1 calc GR . . . .
H19C H 0.5928 0.6828 0.7438 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.4723(3) 0.6851(3) 0.64616(19) 0.0193(7) Uani 1 1 d . . . . .
C21 C 0.3877(3) 0.6758(3) 0.6102(2) 0.0245(8) Uani 1 1 d . . . . .
H21A H 0.3951 0.6937 0.5625 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.3191 0.7150 0.6168 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.3958 0.6131 0.6288 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.4595(3) 0.7842(3) 0.6199(2) 0.0243(8) Uani 1 1 d . . . . .
H22A H 0.5209 0.7867 0.6360 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.3983 0.8199 0.6359 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.4511 0.8088 0.5711 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.7062(3) 0.4638(3) 0.67317(18) 0.0170(7) Uani 1 1 d . . . . .
C24 C 0.7461(3) 0.4490(3) 0.61663(19) 0.0196(7) Uani 1 1 d . . . . .
H24 H 0.7271 0.4910 0.5719 0.023 Uiso 1 1 calc R . . . .
C25 C 0.8224(3) 0.3564(3) 0.64008(19) 0.0204(7) Uani 1 1 d . . . . .
H25 H 0.8633 0.3257 0.6136 0.025 Uiso 1 1 calc R . . . .
C26 C 0.8241(3) 0.3212(3) 0.70918(18) 0.0159(7) Uani 1 1 d . . . . .
C27 C 0.8880(3) 0.2342(3) 0.76005(19) 0.0177(7) Uani 1 1 d . . . . .
C28 C 0.9608(3) 0.1097(3) 0.86536(19) 0.0199(7) Uani 1 1 d . . . . .
C29 C 0.8991(3) 0.0496(3) 0.8860(2) 0.0232(8) Uani 1 1 d . . . . .
H29A H 0.8452 0.0715 0.9130 0.035 Uiso 1 1 calc GR . . . .
H29B H 0.9462 -0.0129 0.9119 0.035 Uiso 1 1 calc GR . . . .
H29C H 0.8670 0.0523 0.8459 0.035 Uiso 1 1 calc GR . . . .
C30 C 1.0127(3) 0.1057(3) 0.92850(19) 0.0222(8) Uani 1 1 d . . . . .
H30A H 1.0471 0.1470 0.9152 0.033 Uiso 1 1 calc GR . . . .
H30B H 1.0639 0.0441 0.9527 0.033 Uiso 1 1 calc GR . . . .
H30C H 0.9599 0.1234 0.9574 0.033 Uiso 1 1 calc GR . . . .
C31 C 1.0377(3) 0.0921(3) 0.81065(19) 0.0207(8) Uani 1 1 d . . . . .
C32 C 1.0706(4) -0.0017(3) 0.8060(2) 0.0303(9) Uani 1 1 d . . . . .
H32A H 1.0089 -0.0093 0.7967 0.045 Uiso 1 1 calc GR . . . .
H32B H 1.1089 -0.0492 0.8484 0.045 Uiso 1 1 calc GR . . . .
H32C H 1.1147 -0.0056 0.7701 0.045 Uiso 1 1 calc GR . . . .
C33 C 1.1339(3) 0.1125(3) 0.8143(2) 0.0257(8) Uani 1 1 d . . . . .
H33A H 1.1708 0.1095 0.7753 0.039 Uiso 1 1 calc GR . . . .
H33B H 1.1800 0.0678 0.8549 0.039 Uiso 1 1 calc GR . . . .
H33C H 1.1114 0.1729 0.8149 0.039 Uiso 1 1 calc GR . . . .
Pr2 Pr 0.84608(2) 0.76484(2) 0.68464(2) 0.01486(7) Uani 1 1 d . . . . .
F19 F 0.7777(4) 0.8486(4) 0.92852(19) 0.0774(13) Uani 1 1 d . . . . .
F20 F 0.8983(3) 0.8701(2) 0.86851(15) 0.0494(8) Uani 1 1 d . . . . .
F21 F 0.9130(3) 0.7339(2) 0.92307(16) 0.0621(11) Uani 1 1 d . . . . .
F22 F 0.4741(2) 0.9984(2) 0.7513(2) 0.0631(11) Uani 1 1 d . . . . .
F23 F 0.4669(3) 0.8689(3) 0.80738(17) 0.0573(9) Uani 1 1 d . . . . .
F24 F 0.4579(2) 0.9175(2) 0.69975(14) 0.0365(6) Uani 1 1 d . . . . .
F25 F 1.1983(2) 0.52532(19) 0.81159(12) 0.0333(6) Uani 1 1 d . . . . .
F26 F 1.28104(18) 0.48687(18) 0.73242(13) 0.0335(6) Uani 1 1 d . . . . .
F27 F 1.16075(19) 0.43982(17) 0.77349(13) 0.0311(5) Uani 1 1 d . . . . .
F28 F 1.17821(19) 0.6916(2) 0.50931(13) 0.0371(6) Uani 1 1 d . . . . .
F29 F 1.0481(2) 0.8232(2) 0.48808(15) 0.0448(7) Uani 1 1 d . . . . .
F30 F 1.0235(2) 0.7145(2) 0.47396(13) 0.0434(7) Uani 1 1 d . . . . .
F31 F 1.1790(2) 0.8275(2) 0.64836(16) 0.0394(6) Uani 1 1 d . . . . .
F32 F 1.1187(2) 0.95911(18) 0.65748(15) 0.0355(6) Uani 1 1 d . . . . .
F33 F 1.1406(2) 0.83679(18) 0.74455(13) 0.0337(6) Uani 1 1 d . . . . .
F34 F 0.7722(2) 1.0982(2) 0.49148(14) 0.0483(8) Uani 1 1 d . . . . .
F35 F 0.7553(2) 1.15206(17) 0.57001(16) 0.0412(7) Uani 1 1 d . . . . .
F36 F 0.64762(19) 1.09805(18) 0.55495(14) 0.0373(6) Uani 1 1 d . . . . .
O12 O 0.8530(2) 0.79308(19) 0.78641(14) 0.0245(6) Uani 1 1 d . . . . .
O13 O 0.6636(2) 0.83875(18) 0.71294(13) 0.0207(5) Uani 1 1 d . . . . .
O14 O 1.0126(2) 0.62401(17) 0.72713(13) 0.0181(5) Uani 1 1 d . . . . .
O15 O 0.9487(2) 0.74405(18) 0.59008(13) 0.0201(5) Uani 1 1 d . . . . .
O16 O 0.9897(2) 0.81385(18) 0.68361(14) 0.0217(5) Uani 1 1 d . . . . .
O17 O 0.7855(2) 0.92864(18) 0.61630(14) 0.0216(5) Uani 1 1 d . . . . .
O18 O 0.7266(2) 0.78227(18) 0.59414(13) 0.0183(5) Uani 1 1 d . . . . .
O19 O 0.8657(2) 0.6261(2) 0.45159(14) 0.0290(6) Uani 1 1 d . . . . .
O20 O 0.8051(2) 0.64152(17) 0.76968(13) 0.0193(5) Uani 1 1 d . . . . .
O21 O 1.0001(2) 0.33272(18) 0.81145(13) 0.0221(5) Uani 1 1 d . . . . .
O22 O 0.84714(19) 0.59777(17) 0.65731(12) 0.0162(5) Uani 1 1 d . . . . .
N5 N 0.7449(2) 0.7643(2) 0.53976(15) 0.0170(6) Uani 1 1 d . . . . .
N6 N 0.8109(2) 0.6905(2) 0.47150(16) 0.0194(6) Uani 1 1 d . . . . .
N7 N 0.8586(2) 0.5532(2) 0.80129(15) 0.0163(6) Uani 1 1 d . . . . .
N8 N 0.9512(2) 0.4066(2) 0.82182(15) 0.0169(6) Uani 1 1 d . . . . .
C34 C 0.5045(4) 0.9136(3) 0.7541(2) 0.0304(9) Uani 1 1 d . . . . .
C35 C 0.6263(3) 0.8642(3) 0.7597(2) 0.0204(8) Uani 1 1 d . . . . .
C36 C 0.6815(4) 0.8554(3) 0.8171(2) 0.0267(9) Uani 1 1 d . . . . .
H36 H 0.6437 0.8730 0.8505 0.032 Uiso 1 1 calc R . . . .
C37 C 0.7893(4) 0.8215(3) 0.8253(2) 0.0254(9) Uani 1 1 d . . . . .
C38 C 0.8443(4) 0.8191(3) 0.8871(2) 0.0352(10) Uani 1 1 d . . . . .
C39 C 1.1865(3) 0.5119(3) 0.7554(2) 0.0233(8) Uani 1 1 d . . . . .
C40 C 1.0990(3) 0.5966(3) 0.70389(19) 0.0189(7) Uani 1 1 d . . . . .
C41 C 1.1229(3) 0.6323(3) 0.6375(2) 0.0206(7) Uani 1 1 d . . . . .
H41 H 1.1922 0.6088 0.6277 0.025 Uiso 1 1 calc R . . . .
C42 C 1.0447(3) 0.7021(3) 0.58631(19) 0.0195(7) Uani 1 1 d . . . . .
C43 C 1.0756(3) 0.7326(3) 0.5138(2) 0.0286(9) Uani 1 1 d . . . . .
C44 C 1.1102(3) 0.8789(3) 0.6782(2) 0.0221(8) Uani 1 1 d . . . . .
C45 C 0.9985(3) 0.8886(3) 0.66178(18) 0.0179(7) Uani 1 1 d . . . . .
C46 C 0.9222(3) 0.9758(3) 0.6240(2) 0.0226(8) Uani 1 1 d . . . . .
H46 H 0.9384 1.0266 0.6124 0.027 Uiso 1 1 calc R . . . .
C47 C 0.8226(3) 0.9881(3) 0.60318(19) 0.0206(8) Uani 1 1 d . . . . .
C48 C 0.7486(3) 1.0854(3) 0.5549(2) 0.0277(9) Uani 1 1 d . . . . .
C49 C 0.8090(3) 0.6833(3) 0.53713(18) 0.0161(7) Uani 1 1 d . . . . .
C50 C 0.7286(3) 0.7815(3) 0.42500(18) 0.0209(8) Uani 1 1 d . . . . .
C51 C 0.6376(3) 0.7614(3) 0.4083(2) 0.0283(9) Uani 1 1 d . . . . .
H51A H 0.6633 0.7161 0.3882 0.042 Uiso 1 1 calc GR . . . .
H51B H 0.5840 0.8170 0.3771 0.042 Uiso 1 1 calc GR . . . .
H51C H 0.6083 0.7386 0.4493 0.042 Uiso 1 1 calc GR . . . .
C52 C 0.7753(3) 0.8180(3) 0.35987(19) 0.0268(9) Uani 1 1 d . . . . .
H52A H 0.8356 0.8264 0.3708 0.040 Uiso 1 1 calc GR . . . .
H52B H 0.7232 0.8760 0.3300 0.040 Uiso 1 1 calc GR . . . .
H52C H 0.7963 0.7748 0.3379 0.040 Uiso 1 1 calc GR . . . .
C53 C 0.7028(3) 0.8392(3) 0.47056(18) 0.0206(8) Uani 1 1 d . . . . .
C54 C 0.7621(4) 0.9000(3) 0.4592(2) 0.0275(9) Uani 1 1 d . . . . .
H54A H 0.7523 0.9233 0.4949 0.041 Uiso 1 1 calc GR . . . .
H54B H 0.7355 0.9505 0.4162 0.041 Uiso 1 1 calc GR . . . .
H54C H 0.8359 0.8646 0.4595 0.041 Uiso 1 1 calc GR . . . .
C55 C 0.5852(3) 0.8951(3) 0.4703(2) 0.0308(9) Uani 1 1 d . . . . .
H55A H 0.5493 0.8550 0.4828 0.046 Uiso 1 1 calc GR . . . .
H55B H 0.5564 0.9413 0.4257 0.046 Uiso 1 1 calc GR . . . .
H55C H 0.5760 0.9243 0.5024 0.046 Uiso 1 1 calc GR . . . .
C56 C 0.8688(3) 0.5995(3) 0.59330(18) 0.0167(7) Uani 1 1 d . . . . .
C57 C 0.9451(3) 0.5167(3) 0.59679(18) 0.0199(7) Uani 1 1 d . . . . .
H57 H 0.9738 0.5011 0.5604 0.024 Uiso 1 1 calc R . . . .
C58 C 0.9721(3) 0.4593(3) 0.66684(19) 0.0185(7) Uani 1 1 d . . . . .
H58 H 1.0214 0.3985 0.6856 0.022 Uiso 1 1 calc R . . . .
C59 C 0.9110(3) 0.5114(3) 0.70101(18) 0.0165(7) Uani 1 1 d . . . . .
C60 C 0.9051(3) 0.4927(2) 0.77238(18) 0.0156(7) Uani 1 1 d . . . . .
C61 C 0.9496(3) 0.4102(3) 0.89135(18) 0.0180(7) Uani 1 1 d . . . . .
C62 C 0.9237(3) 0.3330(3) 0.94149(19) 0.0233(8) Uani 1 1 d . . . . .
H62A H 0.8609 0.3345 0.9234 0.035 Uiso 1 1 calc GR . . . .
H62B H 0.9125 0.3411 0.9840 0.035 Uiso 1 1 calc GR . . . .
H62C H 0.9813 0.2747 0.9486 0.035 Uiso 1 1 calc GR . . . .
C63 C 1.0610(3) 0.3969(3) 0.9119(2) 0.0231(8) Uani 1 1 d . . . . .
H63A H 1.1120 0.3407 0.9091 0.035 Uiso 1 1 calc GR . . . .
H63B H 1.0658 0.3938 0.9576 0.035 Uiso 1 1 calc GR . . . .
H63C H 1.0749 0.4478 0.8816 0.035 Uiso 1 1 calc GR . . . .
C64 C 0.8625(3) 0.5093(3) 0.87698(18) 0.0177(7) Uani 1 1 d . . . . .
C65 C 0.8903(3) 0.5639(3) 0.9095(2) 0.0238(8) Uani 1 1 d . . . . .
H65A H 0.9535 0.5703 0.8933 0.036 Uiso 1 1 calc GR . . . .
H65B H 0.9015 0.5323 0.9580 0.036 Uiso 1 1 calc GR . . . .
H65C H 0.8334 0.6238 0.8977 0.036 Uiso 1 1 calc GR . . . .
C66 C 0.7528(3) 0.5127(3) 0.89162(19) 0.0233(8) Uani 1 1 d . . . . .
H66A H 0.7026 0.5757 0.8771 0.035 Uiso 1 1 calc GR . . . .
H66B H 0.7529 0.4821 0.9395 0.035 Uiso 1 1 calc GR . . . .
H66C H 0.7339 0.4826 0.8674 0.035 Uiso 1 1 calc GR . . . .


_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
Pr1 O1 2.490(8) . ?
Pr1 O2 2.388(7) . ?
Pr1 O3 2.415(8) . ?
Pr1 O4 2.476(9) . ?
Pr1 O1' 2.514(13) . ?
Pr1 O2' 2.463(13) . ?
Pr1 O3' 2.453(12) . ?
Pr1 O4' 2.442(14) . ?
Pr1 O5 2.518(3) . ?
Pr1 O6 2.428(3) . ?
Pr1 O7 2.422(3) . ?
Pr1 O9 2.485(3) . ?
F1 C1 1.306(7) . ?
F2 C1 1.310(7) . ?
F3 C1 1.388(6) . ?
F4 C5 1.340(7) . ?
F5 C5 1.367(7) . ?
F6 C5 1.310(8) . ?
F7 C6 1.301(7) . ?
F8 C6 1.318(7) . ?
F9 C6 1.340(7) . ?
F10 C10 1.335(7) . ?
F11 C10 1.268(7) . ?
F12 C10 1.371(7) . ?
O1 C2 1.267(7) . ?
O2 C4 1.295(8) . ?
O3 C7 1.293(8) . ?
O4 C9 1.228(7) . ?
C1 C2 1.541(7) . ?
C2 C3 1.395(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(7) . ?
C4 C5 1.551(8) . ?
C6 C7 1.539(7) . ?
C7 C8 1.391(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(7) . ?
C9 C10 1.546(7) . ?
F1' C1' 1.307(8) . ?
F2' C1' 1.317(8) . ?
F3' C1' 1.357(7) . ?
F4' C5' 1.327(6) . ?
F5' C5' 1.339(7) . ?
F6' C5' 1.336(6) . ?
F7' C6' 1.254(15) . ?
F8' C6' 1.305(14) . ?
F9' C6' 1.360(12) . ?
F12' C10' 1.319(8) . ?
F10' C10' 1.313(9) . ?
F11' C10' 1.396(8) . ?
O1' C2' 1.270(9) . ?
O2' C4' 1.271(10) . ?
O3' C7' 1.270(10) . ?
O4' C9' 1.229(9) . ?
C1' C2' 1.530(7) . ?
C2' C3' 1.395(7) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.397(7) . ?
C4' C5' 1.557(8) . ?
C6' C7' 1.536(7) . ?
C7' C8' 1.405(7) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.397(7) . ?
C9' C10' 1.560(8) . ?
F13 C11 1.336(5) . ?
F14 C11 1.330(5) . ?
F15 C11 1.329(5) . ?
F16 C15 1.330(6) . ?
F17 C15 1.336(6) . ?
F18 C15 1.336(5) . ?
O5 C12 1.249(5) . ?
O6 C14 1.255(5) . ?
O7 N1 1.301(4) . ?
O8 N2 1.268(4) . ?
O9 N3 1.303(4) . ?
O10 N4 1.267(4) . ?
O11 C23 1.366(5) . ?
O11 C26 1.371(4) . ?
N1 C16 1.328(5) . ?
N1 C17 1.502(5) . ?
N2 C16 1.364(5) . ?
N2 C20 1.511(5) . ?
N3 C27 1.330(5) . ?
N3 C28 1.497(5) . ?
N4 C27 1.369(5) . ?
N4 C31 1.502(5) . ?
C11 C12 1.544(5) . ?
C12 C13 1.396(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(6) . ?
C14 C15 1.539(6) . ?
C16 C23 1.434(5) . ?
C17 C18 1.520(5) . ?
C17 C19 1.521(5) . ?
C17 C20 1.568(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.526(5) . ?
C20 C22 1.516(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.365(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(5) . ?
C26 C27 1.427(5) . ?
C28 C29 1.527(5) . ?
C28 C30 1.525(5) . ?
C28 C31 1.568(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.524(5) . ?
C31 C33 1.526(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Pr2 O12 2.401(3) . ?
Pr2 O13 2.497(3) . ?
Pr2 O14 2.477(3) . ?
Pr2 O15 2.457(2) . ?
Pr2 O16 2.457(3) . ?
Pr2 O17 2.436(3) . ?
Pr2 O18 2.465(3) . ?
Pr2 O20 2.473(3) . ?
F19 C38 1.326(6) . ?
F20 C38 1.314(6) . ?
F21 C38 1.329(6) . ?
F22 C34 1.319(5) . ?
F23 C34 1.330(6) . ?
F24 C34 1.322(6) . ?
F25 C39 1.328(5) . ?
F26 C39 1.337(5) . ?
F27 C39 1.340(5) . ?
F28 C43 1.331(5) . ?
F29 C43 1.333(6) . ?
F30 C43 1.334(5) . ?
F31 C44 1.329(5) . ?
F32 C44 1.334(5) . ?
F33 C44 1.327(5) . ?
F34 C48 1.331(5) . ?
F35 C48 1.333(5) . ?
F36 C48 1.334(5) . ?
O12 C37 1.258(5) . ?
O13 C35 1.239(5) . ?
O14 C40 1.252(5) . ?
O15 C42 1.253(5) . ?
O16 C45 1.247(5) . ?
O17 C47 1.258(5) . ?
O18 N5 1.291(4) . ?
O19 N6 1.271(4) . ?
O20 N7 1.302(4) . ?
O21 N8 1.270(4) . ?
O22 C56 1.372(4) . ?
O22 C59 1.365(5) . ?
N5 C49 1.335(5) . ?
N5 C53 1.502(5) . ?
N6 C49 1.356(5) . ?
N6 C50 1.507(5) . ?
N7 C60 1.328(5) . ?
N7 C64 1.500(4) . ?
N8 C60 1.365(5) . ?
N8 C61 1.503(4) . ?
C34 C35 1.549(6) . ?
C35 C36 1.404(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(7) . ?
C37 C38 1.537(6) . ?
C39 C40 1.530(5) . ?
C40 C41 1.400(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(6) . ?
C42 C43 1.536(5) . ?
C44 C45 1.540(5) . ?
C45 C46 1.392(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(6) . ?
C47 C48 1.538(5) . ?
C49 C56 1.437(5) . ?
C50 C51 1.529(5) . ?
C50 C52 1.526(5) . ?
C50 C53 1.559(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.521(6) . ?
C53 C55 1.529(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.367(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.420(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.361(5) . ?
C59 C60 1.438(5) . ?
C61 C62 1.525(5) . ?
C61 C63 1.536(5) . ?
C61 C64 1.565(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.518(5) . ?
C64 C66 1.525(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O5 152.97(13) . . ?
O2 Pr1 O1 71.9(2) . . ?
O2 Pr1 O3 80.5(2) . . ?
O2 Pr1 O4 71.4(3) . . ?
O2 Pr1 O5 133.7(2) . . ?
O2 Pr1 O6 78.37(19) . . ?
O2 Pr1 O7 150.49(19) . . ?
O2 Pr1 O9 82.86(19) . . ?
O3 Pr1 O1 65.8(3) . . ?
O3 Pr1 O4 69.3(3) . . ?
O3 Pr1 O5 105.3(2) . . ?
O3 Pr1 O6 142.08(19) . . ?
O3 Pr1 O7 80.83(15) . . ?
O3 Pr1 O9 135.5(2) . . ?
O4 Pr1 O1 125.2(3) . . ?
O4 Pr1 O5 68.50(19) . . ?
O4 Pr1 O9 141.00(17) . . ?
O1' Pr1 O5 151.73(14) . . ?
O2' Pr1 O1' 73.5(5) . . ?
O2' Pr1 O5 102.3(3) . . ?
O2' Pr1 O9 139.6(4) . . ?
O3' Pr1 O1' 68.8(4) . . ?
O3' Pr1 O2' 79.2(3) . . ?
O3' Pr1 O5 138.9(3) . . ?
O3' Pr1 O9 80.4(3) . . ?
O4' Pr1 O1' 129.5(4) . . ?
O4' Pr1 O2' 68.8(4) . . ?
O4' Pr1 O3' 72.1(5) . . ?
O4' Pr1 O5 70.5(3) . . ?
O4' Pr1 O9 135.0(3) . . ?
O6 Pr1 O1 133.88(15) . . ?
O6 Pr1 O4 74.26(19) . . ?
O6 Pr1 O1' 132.5(2) . . ?
O6 Pr1 O2' 137.6(3) . . ?
O6 Pr1 O3' 82.0(3) . . ?
O6 Pr1 O4' 69.3(3) . . ?
O6 Pr1 O5 69.36(9) . . ?
O6 Pr1 O9 72.18(9) . . ?
O7 Pr1 O1 79.61(14) . . ?
O7 Pr1 O4 122.03(17) . . ?
O7 Pr1 O1' 78.07(14) . . ?
O7 Pr1 O2' 83.4(2) . . ?
O7 Pr1 O3' 145.7(3) . . ?
O7 Pr1 O4' 127.7(3) . . ?
O7 Pr1 O5 73.67(8) . . ?
O7 Pr1 O6 129.00(9) . . ?
O7 Pr1 O9 94.73(9) . . ?
O9 Pr1 O1 69.82(18) . . ?
O9 Pr1 O1' 66.7(3) . . ?
O9 Pr1 O5 115.90(8) . . ?
C2 O1 Pr1 132.7(5) . . ?
C4 O2 Pr1 132.6(5) . . ?
C7 O3 Pr1 130.1(4) . . ?
C9 O4 Pr1 133.7(7) . . ?
F1 C1 F2 111.9(6) . . ?
F1 C1 F3 107.2(6) . . ?
F1 C1 C2 111.9(5) . . ?
F2 C1 F3 106.6(6) . . ?
F2 C1 C2 111.7(5) . . ?
F3 C1 C2 107.2(4) . . ?
O1 C2 C1 114.9(5) . . ?
O1 C2 C3 127.1(6) . . ?
C3 C2 C1 118.0(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(5) . . ?
C4 C3 H3 118.7 . . ?
O2 C4 C3 129.9(6) . . ?
O2 C4 C5 111.3(5) . . ?
C3 C4 C5 118.8(5) . . ?
F4 C5 F5 107.5(6) . . ?
F4 C5 C4 111.8(6) . . ?
F5 C5 C4 106.5(5) . . ?
F6 C5 F4 110.3(7) . . ?
F6 C5 F5 109.5(7) . . ?
F6 C5 C4 111.1(5) . . ?
F7 C6 F8 107.3(5) . . ?
F7 C6 F9 106.5(6) . . ?
F7 C6 C7 112.9(5) . . ?
F8 C6 F9 106.5(6) . . ?
F8 C6 C7 114.2(5) . . ?
F9 C6 C7 109.0(5) . . ?
O3 C7 C6 113.2(5) . . ?
O3 C7 C8 129.4(5) . . ?
C8 C7 C6 117.3(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
O4 C9 C8 125.8(6) . . ?
O4 C9 C10 114.3(6) . . ?
C8 C9 C10 119.9(5) . . ?
F10 C10 F12 104.9(6) . . ?
F10 C10 C9 112.8(6) . . ?
F11 C10 F10 110.5(6) . . ?
F11 C10 F12 107.5(6) . . ?
F11 C10 C9 114.2(5) . . ?
F12 C10 C9 106.2(5) . . ?
C2' O1' Pr1 126.7(9) . . ?
C4' O2' Pr1 125.8(10) . . ?
C7' O3' Pr1 129.2(9) . . ?
C9' O4' Pr1 134.2(11) . . ?
F1' C1' F2' 107.7(6) . . ?
F1' C1' F3' 105.4(6) . . ?
F1' C1' C2' 113.6(6) . . ?
F2' C1' F3' 104.8(6) . . ?
F2' C1' C2' 115.7(7) . . ?
F3' C1' C2' 108.8(5) . . ?
O1' C2' C1' 111.1(8) . . ?
O1' C2' C3' 130.3(8) . . ?
C3' C2' C1' 118.6(6) . . ?
C2' C3' H3' 119.4 . . ?
C2' C3' C4' 121.2(7) . . ?
C4' C3' H3' 119.4 . . ?
O2' C4' C3' 133.3(10) . . ?
O2' C4' C5' 109.7(9) . . ?
C3' C4' C5' 117.0(6) . . ?
F4' C5' F5' 108.8(6) . . ?
F4' C5' F6' 109.0(5) . . ?
F4' C5' C4' 110.5(6) . . ?
F5' C5' C4' 110.5(6) . . ?
F6' C5' F5' 108.3(6) . . ?
F6' C5' C4' 109.7(8) . . ?
F7' C6' F8' 108.7(8) . . ?
F7' C6' F9' 105.3(8) . . ?
F7' C6' C7' 116.5(9) . . ?
F8' C6' F9' 102.5(9) . . ?
F8' C6' C7' 112.9(9) . . ?
F9' C6' C7' 109.8(8) . . ?
O3' C7' C6' 110.4(9) . . ?
O3' C7' C8' 132.3(8) . . ?
C8' C7' C6' 117.3(7) . . ?
C7' C8' H8' 120.0 . . ?
C9' C8' C7' 120.0(6) . . ?
C9' C8' H8' 120.0 . . ?
O4' C9' C8' 128.6(10) . . ?
O4' C9' C10' 114.7(10) . . ?
C8' C9' C10' 116.7(6) . . ?
F12' C10' F11' 104.5(6) . . ?
F12' C10' C9' 116.2(9) . . ?
F10' C10' F12' 109.3(6) . . ?
F10' C10' F11' 104.8(7) . . ?
F10' C10' C9' 115.5(8) . . ?
F11' C10' C9' 105.4(6) . . ?
C12 O5 Pr1 131.2(2) . . ?
C14 O6 Pr1 131.3(2) . . ?
N1 O7 Pr1 134.5(2) . . ?
N3 O9 Pr1 129.3(2) . . ?
C23 O11 C26 106.1(3) . . ?
O7 N1 C16 125.9(3) . . ?
O7 N1 C17 120.3(3) . . ?
C16 N1 C17 113.6(3) . . ?
O8 N2 C16 125.1(3) . . ?
O8 N2 C20 122.6(3) . . ?
C16 N2 C20 111.5(3) . . ?
O9 N3 C27 125.3(3) . . ?
O9 N3 C28 120.8(3) . . ?
C27 N3 C28 113.3(3) . . ?
O10 N4 C27 124.5(3) . . ?
O10 N4 C31 123.1(3) . . ?
C27 N4 C31 111.9(3) . . ?
F13 C11 C12 110.7(3) . . ?
F14 C11 F13 107.1(3) . . ?
F14 C11 C12 110.0(3) . . ?
F15 C11 F13 107.3(3) . . ?
F15 C11 F14 108.0(3) . . ?
F15 C11 C12 113.6(3) . . ?
O5 C12 C11 114.2(3) . . ?
O5 C12 C13 128.5(4) . . ?
C13 C12 C11 117.3(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
O6 C14 C13 128.1(4) . . ?
O6 C14 C15 112.6(3) . . ?
C13 C14 C15 119.3(3) . . ?
F16 C15 F17 107.7(4) . . ?
F16 C15 F18 107.6(4) . . ?
F16 C15 C14 110.4(4) . . ?
F17 C15 F18 106.9(4) . . ?
F17 C15 C14 110.6(4) . . ?
F18 C15 C14 113.4(4) . . ?
N1 C16 N2 108.6(3) . . ?
N1 C16 C23 127.9(3) . . ?
N2 C16 C23 123.4(3) . . ?
N1 C17 C18 108.8(3) . . ?
N1 C17 C19 106.8(3) . . ?
N1 C17 C20 100.6(3) . . ?
C18 C17 C19 110.6(3) . . ?
C18 C17 C20 115.1(3) . . ?
C19 C17 C20 114.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C17 100.5(3) . . ?
N2 C20 C21 105.6(3) . . ?
N2 C20 C22 109.9(3) . . ?
C21 C20 C17 114.3(3) . . ?
C22 C20 C17 114.7(3) . . ?
C22 C20 C21 110.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C23 C16 117.3(3) . . ?
C24 C23 O11 110.9(3) . . ?
C24 C23 C16 131.6(4) . . ?
C23 C24 H24 127.0 . . ?
C23 C24 C25 106.0(3) . . ?
C25 C24 H24 127.0 . . ?
C24 C25 H25 126.6 . . ?
C26 C25 C24 106.7(3) . . ?
C26 C25 H25 126.6 . . ?
O11 C26 C27 117.6(3) . . ?
C25 C26 O11 110.2(3) . . ?
C25 C26 C27 132.1(3) . . ?
N3 C27 N4 108.6(3) . . ?
N3 C27 C26 127.4(3) . . ?
N4 C27 C26 123.9(3) . . ?
N3 C28 C29 106.8(3) . . ?
N3 C28 C30 109.5(3) . . ?
N3 C28 C31 101.3(3) . . ?
C29 C28 C31 114.4(3) . . ?
C30 C28 C29 110.1(3) . . ?
C30 C28 C31 114.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C28 100.6(3) . . ?
N4 C31 C32 109.5(3) . . ?
N4 C31 C33 105.7(3) . . ?
C32 C31 C28 114.9(3) . . ?
C32 C31 C33 110.6(3) . . ?
C33 C31 C28 114.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 Pr2 O13 69.90(9) . . ?
O12 Pr2 O14 91.19(9) . . ?
O12 Pr2 O15 141.55(9) . . ?
O12 Pr2 O16 71.58(10) . . ?
O12 Pr2 O17 90.52(9) . . ?
O12 Pr2 O18 144.23(9) . . ?
O12 Pr2 O20 78.02(9) . . ?
O14 Pr2 O13 142.67(8) . . ?
O15 Pr2 O13 143.11(9) . . ?
O15 Pr2 O14 69.55(9) . . ?
O15 Pr2 O18 72.05(8) . . ?
O15 Pr2 O20 123.05(9) . . ?
O16 Pr2 O13 126.23(9) . . ?
O16 Pr2 O14 72.59(9) . . ?
O16 Pr2 O15 70.98(9) . . ?
O16 Pr2 O18 133.25(9) . . ?
O16 Pr2 O20 132.19(9) . . ?
O17 Pr2 O13 74.36(9) . . ?
O17 Pr2 O14 139.79(9) . . ?
O17 Pr2 O15 84.76(9) . . ?
O17 Pr2 O16 69.95(9) . . ?
O17 Pr2 O18 79.16(9) . . ?
O17 Pr2 O20 146.98(9) . . ?
O18 Pr2 O13 74.34(8) . . ?
O18 Pr2 O14 118.66(8) . . ?
O18 Pr2 O20 92.16(9) . . ?
O20 Pr2 O13 72.62(9) . . ?
O20 Pr2 O14 72.08(8) . . ?
C37 O12 Pr2 137.5(3) . . ?
C35 O13 Pr2 134.7(3) . . ?
C40 O14 Pr2 133.9(2) . . ?
C42 O15 Pr2 133.5(2) . . ?
C45 O16 Pr2 135.9(2) . . ?
C47 O17 Pr2 136.2(2) . . ?
N5 O18 Pr2 131.7(2) . . ?
N7 O20 Pr2 133.7(2) . . ?
C59 O22 C56 105.8(3) . . ?
O18 N5 C49 125.8(3) . . ?
O18 N5 C53 121.1(3) . . ?
C49 N5 C53 112.8(3) . . ?
O19 N6 C49 125.2(3) . . ?
O19 N6 C50 123.1(3) . . ?
C49 N6 C50 111.2(3) . . ?
O20 N7 C60 126.1(3) . . ?
O20 N7 C64 120.4(3) . . ?
C60 N7 C64 113.2(3) . . ?
O21 N8 C60 125.3(3) . . ?
O21 N8 C61 122.8(3) . . ?
C60 N8 C61 111.4(3) . . ?
F22 C34 F23 107.8(4) . . ?
F22 C34 F24 108.1(4) . . ?
F22 C34 C35 111.4(4) . . ?
F23 C34 C35 110.9(4) . . ?
F24 C34 F23 106.3(4) . . ?
F24 C34 C35 112.2(3) . . ?
O13 C35 C34 116.7(4) . . ?
O13 C35 C36 127.7(4) . . ?
C36 C35 C34 115.6(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.9(4) . . ?
C37 C36 H36 119.1 . . ?
O12 C37 C36 128.0(4) . . ?
O12 C37 C38 112.8(4) . . ?
C36 C37 C38 119.2(4) . . ?
F19 C38 F21 107.7(4) . . ?
F19 C38 C37 113.2(4) . . ?
F20 C38 F19 107.1(4) . . ?
F20 C38 F21 106.6(4) . . ?
F20 C38 C37 111.5(4) . . ?
F21 C38 C37 110.4(4) . . ?
F25 C39 F26 107.2(3) . . ?
F25 C39 F27 107.2(3) . . ?
F25 C39 C40 111.2(3) . . ?
F26 C39 F27 107.0(3) . . ?
F26 C39 C40 114.4(3) . . ?
F27 C39 C40 109.5(3) . . ?
O14 C40 C39 114.2(3) . . ?
O14 C40 C41 128.1(4) . . ?
C41 C40 C39 117.7(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
O15 C42 C41 128.8(3) . . ?
O15 C42 C43 113.3(3) . . ?
C41 C42 C43 117.8(3) . . ?
F28 C43 F29 107.7(3) . . ?
F28 C43 F30 107.7(4) . . ?
F28 C43 C42 114.1(3) . . ?
F29 C43 F30 107.3(4) . . ?
F29 C43 C42 110.4(4) . . ?
F30 C43 C42 109.4(3) . . ?
F31 C44 F32 107.5(3) . . ?
F31 C44 C45 109.8(3) . . ?
F32 C44 C45 113.6(3) . . ?
F33 C44 F31 107.0(3) . . ?
F33 C44 F32 107.6(3) . . ?
F33 C44 C45 111.1(3) . . ?
O16 C45 C44 113.4(3) . . ?
O16 C45 C46 128.1(4) . . ?
C46 C45 C44 118.4(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
O17 C47 C46 128.2(4) . . ?
O17 C47 C48 114.7(3) . . ?
C46 C47 C48 117.0(3) . . ?
F34 C48 F35 107.5(4) . . ?
F34 C48 F36 107.1(4) . . ?
F34 C48 C47 109.7(3) . . ?
F35 C48 C47 113.3(4) . . ?
F36 C48 F35 106.9(4) . . ?
F36 C48 C47 112.1(3) . . ?
N5 C49 N6 109.5(3) . . ?
N5 C49 C56 127.3(3) . . ?
N6 C49 C56 123.2(3) . . ?
N6 C50 C51 106.1(3) . . ?
N6 C50 C52 109.1(3) . . ?
N6 C50 C53 101.6(3) . . ?
C51 C50 C53 114.6(3) . . ?
C52 C50 C51 109.6(3) . . ?
C52 C50 C53 115.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C50 101.0(3) . . ?
N5 C53 C54 106.6(3) . . ?
N5 C53 C55 108.6(3) . . ?
C54 C53 C50 115.2(3) . . ?
C54 C53 C55 109.7(4) . . ?
C55 C53 C50 114.8(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O22 C56 C49 116.9(3) . . ?
C57 C56 O22 110.4(3) . . ?
C57 C56 C49 132.6(3) . . ?
C56 C57 H57 126.7 . . ?
C56 C57 C58 106.5(3) . . ?
C58 C57 H57 126.7 . . ?
C57 C58 H58 127.0 . . ?
C59 C58 C57 106.0(3) . . ?
C59 C58 H58 127.0 . . ?
O22 C59 C60 116.6(3) . . ?
C58 C59 O22 111.3(3) . . ?
C58 C59 C60 132.1(4) . . ?
N7 C60 N8 109.2(3) . . ?
N7 C60 C59 127.3(3) . . ?
N8 C60 C59 123.5(3) . . ?
N8 C61 C62 110.0(3) . . ?
N8 C61 C63 106.2(3) . . ?
N8 C61 C64 101.2(3) . . ?
C62 C61 C63 110.1(3) . . ?
C62 C61 C64 114.3(3) . . ?
C63 C61 C64 114.3(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 C61 101.0(3) . . ?
N7 C64 C65 108.7(3) . . ?
N7 C64 C66 106.7(3) . . ?
C65 C64 C61 114.8(3) . . ?
C65 C64 C66 110.5(3) . . ?
C66 C64 C61 114.3(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O1 C2 C1 -167.0(4) . . . . ?
Pr1 O1 C2 C3 11.4(5) . . . . ?
Pr1 O2 C4 C3 -15.0(9) . . . . ?
Pr1 O2 C4 C5 166.4(5) . . . . ?
Pr1 O3 C7 C6 154.3(5) . . . . ?
Pr1 O3 C7 C8 -26.4(6) . . . . ?
Pr1 O4 C9 C8 26.5(8) . . . . ?
Pr1 O4 C9 C10 -156.1(5) . . . . ?
Pr1 O1' C2' C1' 157.2(4) . . . . ?
Pr1 O1' C2' C3' -22.8(4) . . . . ?
Pr1 O2' C4' C3' 23.0(6) . . . . ?
Pr1 O2' C4' C5' -157.0(6) . . . . ?
Pr1 O3' C7' C6' -165.5(8) . . . . ?
Pr1 O3' C7' C8' 14.5(8) . . . . ?
Pr1 O4' C9' C8' -15.8(8) . . . . ?
Pr1 O4' C9' C10' 164.2(8) . . . . ?
Pr1 O5 C12 C11 168.0(2) . . . . ?
Pr1 O5 C12 C13 -12.2(6) . . . . ?
Pr1 O6 C14 C13 34.3(6) . . . . ?
Pr1 O6 C14 C15 -146.0(3) . . . . ?
Pr1 O7 N1 C16 -55.2(5) . . . . ?
Pr1 O7 N1 C17 130.5(3) . . . . ?
Pr1 O9 N3 C27 50.7(4) . . . . ?
Pr1 O9 N3 C28 -120.3(3) . . . . ?
F1 C1 C2 O1 31.0(5) . . . . ?
F1 C1 C2 C3 -147.6(5) . . . . ?
F2 C1 C2 O1 157.3(6) . . . . ?
F2 C1 C2 C3 -21.2(6) . . . . ?
F3 C1 C2 O1 -86.2(5) . . . . ?
F3 C1 C2 C3 95.2(6) . . . . ?
F7 C6 C7 O3 -34.7(5) . . . . ?
F7 C6 C7 C8 146.0(5) . . . . ?
F8 C6 C7 O3 -157.5(6) . . . . ?
F8 C6 C7 C8 23.1(5) . . . . ?
F9 C6 C7 O3 83.5(6) . . . . ?
F9 C6 C7 C8 -95.9(6) . . . . ?
O1 C2 C3 C4 2.9(6) . . . . ?
O2 C4 C5 F4 -171.3(6) . . . . ?
O2 C4 C5 F5 71.5(7) . . . . ?
O2 C4 C5 F6 -47.7(7) . . . . ?
O3 C7 C8 C9 1.2(4) . . . . ?
O4 C9 C10 F10 179.9(6) . . . . ?
O4 C9 C10 F11 52.5(7) . . . . ?
O4 C9 C10 F12 -65.8(7) . . . . ?
C1 C2 C3 C4 -178.8(3) . . . . ?
C2 C3 C4 O2 -1.4(8) . . . . ?
C2 C3 C4 C5 177.2(4) . . . . ?
C3 C4 C5 F4 9.8(7) . . . . ?
C3 C4 C5 F5 -107.3(7) . . . . ?
C3 C4 C5 F6 133.5(6) . . . . ?
C6 C7 C8 C9 -179.6(2) . . . . ?
C7 C8 C9 O4 -0.7(6) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C8 C9 C10 F10 -2.5(7) . . . . ?
C8 C9 C10 F11 -129.9(6) . . . . ?
C8 C9 C10 F12 111.8(6) . . . . ?
F1' C1' C2' O1' -43.1(5) . . . . ?
F1' C1' C2' C3' 136.9(5) . . . . ?
F2' C1' C2' O1' -168.5(6) . . . . ?
F2' C1' C2' C3' 11.5(6) . . . . ?
F3' C1' C2' O1' 73.9(6) . . . . ?
F3' C1' C2' C3' -106.1(6) . . . . ?
F7' C6' C7' O3' 154.7(9) . . . . ?
F7' C6' C7' C8' -25.3(9) . . . . ?
F8' C6' C7' O3' 27.9(8) . . . . ?
F8' C6' C7' C8' -152.1(8) . . . . ?
F9' C6' C7' O3' -85.8(10) . . . . ?
F9' C6' C7' C8' 94.2(10) . . . . ?
O1' C2' C3' C4' -0.02(7) . . . . ?
O2' C4' C5' F4' 37.1(5) . . . . ?
O2' C4' C5' F5' 157.6(6) . . . . ?
O2' C4' C5' F6' -83.1(5) . . . . ?
O3' C7' C8' C9' -0.02(4) . . . . ?
O4' C9' C10' F12' -5.3(8) . . . . ?
O4' C9' C10' F10' -135.2(8) . . . . ?
O4' C9' C10' F11' 109.7(7) . . . . ?
C1' C2' C3' C4' 179.99(4) . . . . ?
C2' C3' C4' O2' 0.01(10) . . . . ?
C2' C3' C4' C5' -179.98(4) . . . . ?
C3' C4' C5' F4' -142.9(5) . . . . ?
C3' C4' C5' F5' -22.4(6) . . . . ?
C3' C4' C5' F6' 96.9(5) . . . . ?
C6' C7' C8' C9' 179.99(3) . . . . ?
C7' C8' C9' O4' 0.03(7) . . . . ?
C7' C8' C9' C10' 179.98(3) . . . . ?
C8' C9' C10' F12' 174.7(7) . . . . ?
C8' C9' C10' F10' 44.8(8) . . . . ?
C8' C9' C10' F11' -70.2(7) . . . . ?
F13 C11 C12 O5 -64.3(4) . . . . ?
F13 C11 C12 C13 115.9(4) . . . . ?
F14 C11 C12 O5 53.9(4) . . . . ?
F14 C11 C12 C13 -125.9(4) . . . . ?
F15 C11 C12 O5 175.0(3) . . . . ?
F15 C11 C12 C13 -4.8(5) . . . . ?
O5 C12 C13 C14 -7.4(6) . . . . ?
O6 C14 C15 F16 52.1(5) . . . . ?
O6 C14 C15 F17 -66.9(5) . . . . ?
O6 C14 C15 F18 173.0(4) . . . . ?
O7 N1 C16 N2 -178.2(3) . . . . ?
O7 N1 C16 C23 5.5(6) . . . . ?
O7 N1 C17 C18 -47.3(4) . . . . ?
O7 N1 C17 C19 72.1(4) . . . . ?
O7 N1 C17 C20 -168.6(3) . . . . ?
O8 N2 C16 N1 178.0(3) . . . . ?
O8 N2 C16 C23 -5.5(6) . . . . ?
O8 N2 C20 C17 -168.5(3) . . . . ?
O8 N2 C20 C21 72.5(4) . . . . ?
O8 N2 C20 C22 -47.2(5) . . . . ?
O9 N3 C27 N4 -175.1(3) . . . . ?
O9 N3 C27 C26 7.5(6) . . . . ?
O9 N3 C28 C29 67.0(4) . . . . ?
O9 N3 C28 C30 -52.1(4) . . . . ?
O9 N3 C28 C31 -172.9(3) . . . . ?
O10 N4 C27 N3 178.0(3) . . . . ?
O10 N4 C27 C26 -4.5(6) . . . . ?
O10 N4 C31 C28 -169.5(3) . . . . ?
O10 N4 C31 C32 -48.0(5) . . . . ?
O10 N4 C31 C33 71.2(4) . . . . ?
O11 C23 C24 C25 0.1(4) . . . . ?
O11 C26 C27 N3 4.1(5) . . . . ?
O11 C26 C27 N4 -173.0(3) . . . . ?
N1 C16 C23 O11 -11.8(6) . . . . ?
N1 C16 C23 C24 162.4(4) . . . . ?
N1 C17 C20 N2 -20.8(3) . . . . ?
N1 C17 C20 C21 91.7(3) . . . . ?
N1 C17 C20 C22 -138.6(3) . . . . ?
N2 C16 C23 O11 172.4(3) . . . . ?
N2 C16 C23 C24 -13.4(6) . . . . ?
N3 C28 C31 N4 -18.9(3) . . . . ?
N3 C28 C31 C32 -136.4(3) . . . . ?
N3 C28 C31 C33 93.9(4) . . . . ?
C11 C12 C13 C14 172.5(3) . . . . ?
C12 C13 C14 O6 -3.4(6) . . . . ?
C12 C13 C14 C15 176.9(4) . . . . ?
C13 C14 C15 F16 -128.2(4) . . . . ?
C13 C14 C15 F17 112.8(4) . . . . ?
C13 C14 C15 F18 -7.3(6) . . . . ?
C16 N1 C17 C18 137.7(3) . . . . ?
C16 N1 C17 C19 -102.9(4) . . . . ?
C16 N1 C17 C20 16.5(4) . . . . ?
C16 N2 C20 C17 21.4(4) . . . . ?
C16 N2 C20 C21 -97.6(4) . . . . ?
C16 N2 C20 C22 142.7(3) . . . . ?
C16 C23 C24 C25 -174.4(4) . . . . ?
C17 N1 C16 N2 -3.6(4) . . . . ?
C17 N1 C16 C23 -179.9(3) . . . . ?
C18 C17 C20 N2 -137.5(3) . . . . ?
C18 C17 C20 C21 -25.0(5) . . . . ?
C18 C17 C20 C22 104.7(4) . . . . ?
C19 C17 C20 N2 93.2(4) . . . . ?
C19 C17 C20 C21 -154.3(3) . . . . ?
C19 C17 C20 C22 -24.6(5) . . . . ?
C20 N2 C16 N1 -12.2(4) . . . . ?
C20 N2 C16 C23 164.3(3) . . . . ?
C23 O11 C26 C25 -0.1(4) . . . . ?
C23 O11 C26 C27 177.0(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 O11 0.2(4) . . . . ?
C24 C25 C26 C27 -176.4(4) . . . . ?
C25 C26 C27 N3 -179.5(4) . . . . ?
C25 C26 C27 N4 3.5(6) . . . . ?
C26 O11 C23 C16 175.4(3) . . . . ?
C26 O11 C23 C24 0.0(4) . . . . ?
C27 N3 C28 C29 -105.0(3) . . . . ?
C27 N3 C28 C30 135.9(3) . . . . ?
C27 N3 C28 C31 15.1(4) . . . . ?
C27 N4 C31 C28 19.2(4) . . . . ?
C27 N4 C31 C32 140.7(3) . . . . ?
C27 N4 C31 C33 -100.2(3) . . . . ?
C28 N3 C27 N4 -3.5(4) . . . . ?
C28 N3 C27 C26 179.1(3) . . . . ?
C29 C28 C31 N4 95.6(4) . . . . ?
C29 C28 C31 C32 -21.9(5) . . . . ?
C29 C28 C31 C33 -151.6(3) . . . . ?
C30 C28 C31 N4 -136.4(3) . . . . ?
C30 C28 C31 C32 106.1(4) . . . . ?
C30 C28 C31 C33 -23.6(5) . . . . ?
C31 N4 C27 N3 -10.8(4) . . . . ?
C31 N4 C27 C26 166.7(3) . . . . ?
Pr2 O12 C37 C36 -5.7(7) . . . . ?
Pr2 O12 C37 C38 176.5(3) . . . . ?
Pr2 O13 C35 C34 176.2(2) . . . . ?
Pr2 O13 C35 C36 -2.3(6) . . . . ?
Pr2 O14 C40 C39 168.7(2) . . . . ?
Pr2 O14 C40 C41 -13.1(6) . . . . ?
Pr2 O15 C42 C41 19.1(6) . . . . ?
Pr2 O15 C42 C43 -162.7(3) . . . . ?
Pr2 O16 C45 C44 177.7(2) . . . . ?
Pr2 O16 C45 C46 -4.4(6) . . . . ?
Pr2 O17 C47 C46 3.3(6) . . . . ?
Pr2 O17 C47 C48 179.8(3) . . . . ?
Pr2 O18 N5 C49 55.0(5) . . . . ?
Pr2 O18 N5 C53 -118.1(3) . . . . ?
Pr2 O20 N7 C60 -56.0(5) . . . . ?
Pr2 O20 N7 C64 130.8(3) . . . . ?
F22 C34 C35 O13 -118.6(4) . . . . ?
F22 C34 C35 C36 60.1(5) . . . . ?
F23 C34 C35 O13 121.3(4) . . . . ?
F23 C34 C35 C36 -59.9(5) . . . . ?
F24 C34 C35 O13 2.7(5) . . . . ?
F24 C34 C35 C36 -178.6(4) . . . . ?
F25 C39 C40 O14 -53.3(4) . . . . ?
F25 C39 C40 C41 128.4(4) . . . . ?
F26 C39 C40 O14 -174.9(3) . . . . ?
F26 C39 C40 C41 6.8(5) . . . . ?
F27 C39 C40 O14 65.0(4) . . . . ?
F27 C39 C40 C41 -113.3(4) . . . . ?
F31 C44 C45 O16 62.3(4) . . . . ?
F31 C44 C45 C46 -115.8(4) . . . . ?
F32 C44 C45 O16 -177.3(3) . . . . ?
F32 C44 C45 C46 4.6(5) . . . . ?
F33 C44 C45 O16 -55.8(4) . . . . ?
F33 C44 C45 C46 126.1(4) . . . . ?
O12 C37 C38 F19 -179.7(4) . . . . ?
O12 C37 C38 F20 59.4(5) . . . . ?
O12 C37 C38 F21 -58.9(5) . . . . ?
O13 C35 C36 C37 5.1(7) . . . . ?
O14 C40 C41 C42 -5.5(6) . . . . ?
O15 C42 C43 F28 177.2(4) . . . . ?
O15 C42 C43 F29 55.7(5) . . . . ?
O15 C42 C43 F30 -62.1(5) . . . . ?
O16 C45 C46 C47 -2.6(6) . . . . ?
O17 C47 C48 F34 -95.8(4) . . . . ?
O17 C47 C48 F35 144.0(4) . . . . ?
O17 C47 C48 F36 22.9(5) . . . . ?
O18 N5 C49 N6 -178.5(3) . . . . ?
O18 N5 C49 C56 1.4(6) . . . . ?
O18 N5 C53 C50 -170.7(3) . . . . ?
O18 N5 C53 C54 68.6(4) . . . . ?
O18 N5 C53 C55 -49.5(4) . . . . ?
O19 N6 C49 N5 178.6(3) . . . . ?
O19 N6 C49 C56 -1.3(6) . . . . ?
O19 N6 C50 C51 70.4(4) . . . . ?
O19 N6 C50 C52 -47.5(5) . . . . ?
O19 N6 C50 C53 -169.5(3) . . . . ?
O20 N7 C60 N8 -178.5(3) . . . . ?
O20 N7 C60 C59 3.2(6) . . . . ?
O20 N7 C64 C61 -170.3(3) . . . . ?
O20 N7 C64 C65 -49.2(4) . . . . ?
O20 N7 C64 C66 70.0(4) . . . . ?
O21 N8 C60 N7 178.2(3) . . . . ?
O21 N8 C60 C59 -3.5(6) . . . . ?
O21 N8 C61 C62 -47.8(5) . . . . ?
O21 N8 C61 C63 71.3(4) . . . . ?
O21 N8 C61 C64 -169.1(3) . . . . ?
O22 C56 C57 C58 0.7(4) . . . . ?
O22 C59 C60 N7 -12.3(5) . . . . ?
O22 C59 C60 N8 169.7(3) . . . . ?
N5 C49 C56 O22 10.1(5) . . . . ?
N5 C49 C56 C57 -171.2(4) . . . . ?
N6 C49 C56 O22 -170.0(3) . . . . ?
N6 C49 C56 C57 8.7(6) . . . . ?
N6 C50 C53 N5 -18.3(3) . . . . ?
N6 C50 C53 C54 96.1(4) . . . . ?
N6 C50 C53 C55 -134.9(3) . . . . ?
N8 C61 C64 N7 -18.6(3) . . . . ?
N8 C61 C64 C65 -135.3(3) . . . . ?
N8 C61 C64 C66 95.6(3) . . . . ?
C34 C35 C36 C37 -173.4(4) . . . . ?
C35 C36 C37 O12 -1.3(7) . . . . ?
C35 C36 C37 C38 176.3(4) . . . . ?
C36 C37 C38 F19 2.3(6) . . . . ?
C36 C37 C38 F20 -118.5(5) . . . . ?
C36 C37 C38 F21 123.1(5) . . . . ?
C39 C40 C41 C42 172.6(4) . . . . ?
C40 C41 C42 O15 2.5(6) . . . . ?
C40 C41 C42 C43 -175.6(4) . . . . ?
C41 C42 C43 F28 -4.4(6) . . . . ?
C41 C42 C43 F29 -125.9(4) . . . . ?
C41 C42 C43 F30 116.3(4) . . . . ?
C44 C45 C46 C47 175.1(3) . . . . ?
C45 C46 C47 O17 3.2(6) . . . . ?
C45 C46 C47 C48 -173.2(4) . . . . ?
C46 C47 C48 F34 81.1(5) . . . . ?
C46 C47 C48 F35 -39.1(5) . . . . ?
C46 C47 C48 F36 -160.1(4) . . . . ?
C49 N5 C53 C50 15.5(4) . . . . ?
C49 N5 C53 C54 -105.2(4) . . . . ?
C49 N5 C53 C55 136.6(3) . . . . ?
C49 N6 C50 C51 -102.4(3) . . . . ?
C49 N6 C50 C52 139.7(3) . . . . ?
C49 N6 C50 C53 17.6(4) . . . . ?
C49 C56 C57 C58 -178.1(4) . . . . ?
C50 N6 C49 N5 -8.7(4) . . . . ?
C50 N6 C49 C56 171.4(3) . . . . ?
C51 C50 C53 N5 95.5(4) . . . . ?
C51 C50 C53 C54 -150.0(3) . . . . ?
C51 C50 C53 C55 -21.1(5) . . . . ?
C52 C50 C53 N5 -136.0(3) . . . . ?
C52 C50 C53 C54 -21.6(5) . . . . ?
C52 C50 C53 C55 107.4(4) . . . . ?
C53 N5 C49 N6 -5.0(4) . . . . ?
C53 N5 C49 C56 174.9(3) . . . . ?
C56 O22 C59 C58 0.3(4) . . . . ?
C56 O22 C59 C60 178.4(3) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
C57 C58 C59 O22 0.1(4) . . . . ?
C57 C58 C59 C60 -177.5(4) . . . . ?
C58 C59 C60 N7 165.2(4) . . . . ?
C58 C59 C60 N8 -12.8(6) . . . . ?
C59 O22 C56 C49 178.4(3) . . . . ?
C59 O22 C56 C57 -0.7(4) . . . . ?
C60 N7 C64 C61 15.6(4) . . . . ?
C60 N7 C64 C65 136.7(3) . . . . ?
C60 N7 C64 C66 -104.1(4) . . . . ?
C60 N8 C61 C62 139.3(3) . . . . ?
C60 N8 C61 C63 -101.6(3) . . . . ?
C60 N8 C61 C64 18.0(4) . . . . ?
C61 N8 C60 N7 -9.1(4) . . . . ?
C61 N8 C60 C59 169.2(3) . . . . ?
C62 C61 C64 N7 -136.7(3) . . . . ?
C62 C61 C64 C65 106.5(4) . . . . ?
C62 C61 C64 C66 -22.6(4) . . . . ?
C63 C61 C64 N7 95.0(3) . . . . ?
C63 C61 C64 C65 -21.7(4) . . . . ?
C63 C61 C64 C66 -150.8(3) . . . . ?
C64 N7 C60 N8 -4.9(4) . . . . ?
C64 N7 C60 C59 176.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a141223a
_audit_block_doi                 10.5517/cc1jbk2h
_database_code_depnum_ccdc_archive 'CCDC 1410316'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_audit_creation_date             2015-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H29 F18 Gd N4 O11)'
_chemical_formula_sum            'C66 H58 F36 Gd2 N8 O22'
_chemical_formula_weight         2313.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.7235(10)
_cell_length_b                   12.6890(3)
_cell_length_c                   23.8780(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.287(3)
_cell_angle_gamma                90
_cell_volume                     8551.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6691
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.6280
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4552
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32652
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.718
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5479
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4301  -57.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00  -66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4301  125.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4301   38.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.4301 -125.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -30.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -36.0000  170.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -94.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064   30.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   44.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   99.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  125.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 11 omega   63.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      107.5064  -45.0000   60.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0046318000
_diffrn_orient_matrix_UB_12      -0.0199516000
_diffrn_orient_matrix_UB_13      -0.0652146000
_diffrn_orient_matrix_UB_21      0.0493394000
_diffrn_orient_matrix_UB_22      -0.0520194000
_diffrn_orient_matrix_UB_23      0.0188401000
_diffrn_orient_matrix_UB_31      -0.0229335000
_diffrn_orient_matrix_UB_32      -0.1078157000
_diffrn_orient_matrix_UB_33      0.0029792000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9546
_reflns_number_total             15270
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.968
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         15270
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C24
 1.35 with sigma of 0.02
 F3'-C24
 1.35 with sigma of 0.02
 F3-C24
 1.35 with sigma of 0.02
 F2-C24
 1.35 with sigma of 0.02
 F2'-C24
 1.35 with sigma of 0.02
 F1'-C24
 1.35 with sigma of 0.02
 F3-F1 \\sim F1-F2
 with sigma of 0.01
 F1-F2 \\sim F2-F3
 with sigma of 0.01
 F2-F3 \\sim F3-F1
 with sigma of 0.01
 F1'-F2' \\sim F2'-F3'
 with sigma of 0.01
 F2'-F3' \\sim F3'-F1'
 with sigma of 0.01
 F3'-F1' \\sim F1'-F2'
 with sigma of 0.01
3. Rigid bond restraints
 O13, N7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F12) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F3') \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(F2) = Uanis(F2')
Uanis(F3) = Uanis(F3')
Uanis(F1) = Uanis(F1')
5. Others
 Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C21(H21), C26(H26), C31(H31), C38(H38), C39(H39), C54(H54),
 C59(H59), C64(H64)
6.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,
 H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C18(H18a,
 H18b,H18c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,H46b,H46c),
 C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,
 H50c), C51(H51a,H51b,H51c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.36415(2) 0.16631(4) 0.05869(2) 0.02466(15) Uani 1 1 d . . . . .
F1AA F 0.4503(3) 0.0415(6) 0.2605(4) 0.075(2) Uani 1 1 d . . . . .
F4 F 0.4047(4) 0.2763(8) -0.1377(4) 0.085(3) Uani 1 1 d . . . . .
F5 F 0.3902(5) 0.4288(6) -0.1108(4) 0.110(4) Uani 1 1 d . . . . .
F6 F 0.3371(3) 0.3106(7) -0.1322(4) 0.085(3) Uani 1 1 d . . . . .
F7 F 0.4063(2) 0.3507(5) 0.2568(3) 0.0466(14) Uani 1 1 d . . . . .
F8 F 0.4634(2) 0.3872(7) 0.2241(3) 0.065(2) Uani 1 1 d . . . . .
F9 F 0.4139(3) 0.5054(5) 0.2287(3) 0.076(3) Uani 1 1 d . . . . .
F10 F 0.3241(3) 0.6121(5) 0.0389(4) 0.083(3) Uani 1 1 d . . . . .
F11 F 0.3312(4) 0.5212(6) -0.0318(4) 0.086(3) Uani 1 1 d . . . . .
F12 F 0.2706(2) 0.5064(5) -0.0061(4) 0.063(2) Uani 1 1 d . U . . .
F13 F 0.2460(3) 0.2897(6) 0.1435(4) 0.067(2) Uani 1 1 d . . . . .
F14 F 0.2603(3) 0.1962(7) 0.2214(4) 0.076(2) Uani 1 1 d . . . . .
F15 F 0.2192(3) 0.1342(7) 0.1366(4) 0.084(3) Uani 1 1 d . . . . .
F16 F 0.3927(3) -0.0156(6) 0.2869(3) 0.071(2) Uani 1 1 d . . . . .
F17 F 0.4157(3) -0.1003(5) 0.2243(3) 0.0556(18) Uani 1 1 d . . . . .
O1 O 0.2938(2) 0.1417(5) -0.0226(3) 0.0329(14) Uani 1 1 d . . . . .
O2 O 0.1583(3) -0.0118(7) -0.0081(4) 0.063(2) Uani 1 1 d . . . . .
O3 O 0.3956(2) 0.0067(4) 0.0341(3) 0.0270(12) Uani 1 1 d . . . . .
O4 O 0.3822(3) -0.2898(5) 0.1415(3) 0.0415(16) Uani 1 1 d . . . . .
O6 O 0.3011(2) 0.1669(4) 0.0999(3) 0.0306(14) Uani 1 1 d . . . . .
O7 O 0.3872(2) 0.0587(4) 0.1450(3) 0.0262(13) Uani 1 1 d . . . . .
O8 O 0.4436(2) 0.2284(5) 0.0775(3) 0.0340(14) Uani 1 1 d . . . . .
O9 O 0.3779(2) 0.2114(5) -0.0317(3) 0.0319(14) Uani 1 1 d . . . . .
O10 O 0.3882(2) 0.2768(4) 0.1446(3) 0.0251(12) Uani 1 1 d . . . . .
O11 O 0.3362(2) 0.3397(4) 0.0322(3) 0.0335(14) Uani 1 1 d . . . . .
N1 N 0.2504(3) 0.1246(6) -0.0272(4) 0.0339(18) Uani 1 1 d . . . . .
N2 N 0.1852(3) 0.0525(7) -0.0216(4) 0.043(2) Uani 1 1 d . . . . .
O5 O 0.3069(2) -0.0381(4) 0.0382(3) 0.0283(13) Uani 1 1 d . . . . .
N4 N 0.4049(2) -0.0849(5) 0.0610(3) 0.0263(15) Uani 1 1 d . . . . .
N5 N 0.3990(3) -0.2245(6) 0.1121(3) 0.0306(17) Uani 1 1 d . . . . .
C1 C 0.2113(4) 0.1847(9) -0.0719(5) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.1686(4) 0.1543(8) -0.0516(6) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.2333(3) 0.0460(7) -0.0030(4) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.2614(3) -0.0319(7) 0.0357(4) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.2508(3) -0.1076(8) 0.0706(5) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.2217 -0.1200 0.0762 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2943(4) -0.1638(8) 0.0968(5) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.2990 -0.2204 0.1227 0.048 Uiso 1 1 calc R . . . .
C7 C 0.3273(3) -0.1181(7) 0.0764(4) 0.0285(19) Uani 1 1 d . . . . .
C8 C 0.3759(3) -0.1405(6) 0.0833(4) 0.0279(19) Uani 1 1 d . . . . .
C9 C 0.4459(3) -0.2416(7) 0.1012(4) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.4543(3) -0.1292(7) 0.0783(4) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.2234(5) 0.2999(9) -0.0672(7) 0.068(4) Uani 1 1 d . . . . .
H11A H 0.2231 0.3261 -0.0296 0.101 Uiso 1 1 calc GR . . . .
H11B H 0.2006 0.3377 -0.0981 0.101 Uiso 1 1 calc GR . . . .
H11C H 0.2544 0.3097 -0.0708 0.101 Uiso 1 1 calc GR . . . .
C12 C 0.2085(5) 0.1414(11) -0.1319(6) 0.064(4) Uani 1 1 d . . . . .
H12A H 0.2390 0.1464 -0.1375 0.095 Uiso 1 1 calc GR . . . .
H12B H 0.1858 0.1815 -0.1619 0.095 Uiso 1 1 calc GR . . . .
H12C H 0.1987 0.0690 -0.1344 0.095 Uiso 1 1 calc GR . . . .
C13 C 0.1599(5) 0.2280(10) -0.0055(7) 0.071(4) Uani 1 1 d . . . . .
H13A H 0.1370 0.1969 0.0103 0.106 Uiso 1 1 calc GR . . . .
H13B H 0.1481 0.2943 -0.0235 0.106 Uiso 1 1 calc GR . . . .
H13C H 0.1891 0.2391 0.0257 0.106 Uiso 1 1 calc GR . . . .
C14 C 0.1225(4) 0.1372(11) -0.1017(7) 0.072(4) Uani 1 1 d . . . . .
H14A H 0.1254 0.0762 -0.1241 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.1159 0.1979 -0.1270 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.0970 0.1268 -0.0856 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.4379(4) -0.3278(7) 0.0547(5) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.4287 -0.3918 0.0697 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.4667 -0.3396 0.0454 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.4134 -0.3065 0.0198 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.4823(4) -0.2730(9) 0.1593(5) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.4847 -0.2185 0.1880 0.074 Uiso 1 1 calc GR . . . .
H16B H 0.5126 -0.2829 0.1535 0.074 Uiso 1 1 calc GR . . . .
H16C H 0.4726 -0.3375 0.1731 0.074 Uiso 1 1 calc GR . . . .
C17 C 0.4708(4) -0.1307(8) 0.0242(5) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.4479 -0.1672 -0.0072 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.5008 -0.1662 0.0335 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.4741 -0.0597 0.0122 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.4848(3) -0.0574(7) 0.1257(5) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.4801 0.0144 0.1125 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.5175 -0.0761 0.1338 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.4762 -0.0650 0.1610 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.2558(4) 0.1912(9) 0.1635(5) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.3007(3) 0.1537(7) 0.1520(5) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.3352(4) 0.1032(7) 0.1983(4) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.3314 0.1002 0.2355 0.041 Uiso 1 1 calc R . . . .
C22 C 0.3745(4) 0.0582(7) 0.1896(4) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.4090(4) -0.0050(8) 0.2416(4) 0.039(2) Uani 1 1 d . . . . .
C24 C 0.5027(3) 0.3580(7) 0.0907(5) 0.045(3) Uani 1 1 d D . . . .
C25 C 0.4581(4) 0.3035(8) 0.0543(6) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.4373(4) 0.3429(8) -0.0025(6) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.4492 0.4041 -0.0139 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3981(4) 0.2911(8) -0.0431(5) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.3832(5) 0.3268(9) -0.1062(6) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.3169(4) 0.5177(7) 0.0147(5) 0.037(2) Uani 1 1 d . . . . .
C30 C 0.3408(4) 0.4276(7) 0.0568(5) 0.040(2) Uani 1 1 d . . . . .
C31 C 0.3661(4) 0.4540(8) 0.1142(5) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.3684 0.5237 0.1268 0.048 Uiso 1 1 calc R . . . .
C32 C 0.3884(4) 0.3723(7) 0.1534(5) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.4173(3) 0.4063(7) 0.2163(4) 0.032(2) Uani 1 1 d . . . . .
F1 F 0.5372(4) 0.3602(12) 0.0705(5) 0.091(5) Uani 0.633(9) 1 d D U P A 1
F2 F 0.4954(5) 0.4495(8) 0.1117(5) 0.077(5) Uani 0.633(9) 1 d D U P A 1
F3 F 0.5235(4) 0.3011(9) 0.1464(5) 0.069(3) Uani 0.633(9) 1 d D U P A 1
F1' F 0.5139(7) 0.4368(17) 0.0546(8) 0.091(5) Uani 0.367(9) 1 d D . P A 2
F2' F 0.4939(10) 0.4100(15) 0.1331(8) 0.077(5) Uani 0.367(9) 1 d D . P A 2
F3' F 0.5366(6) 0.2937(14) 0.1050(10) 0.069(3) Uani 0.367(9) 1 d D U P A 2
Gd2 Gd 0.14802(2) 0.66826(4) 0.24432(2) 0.02832(15) Uani 1 1 d . . . . .
F18 F 0.1078(3) 0.2592(5) 0.1418(3) 0.073(2) Uani 1 1 d . . . . .
F19 F 0.0952(3) 0.2962(5) 0.2223(5) 0.079(3) Uani 1 1 d . . . . .
F20 F 0.1645(2) 0.2542(5) 0.2232(3) 0.0515(16) Uani 1 1 d . . . . .
F21 F 0.1787(4) 0.5091(8) 0.0386(3) 0.094(3) Uani 1 1 d . . . . .
F22 F 0.2431(4) 0.5025(10) 0.1067(5) 0.117(4) Uani 1 1 d . . . . .
F23 F 0.2156(4) 0.6450(7) 0.0826(4) 0.083(3) Uani 1 1 d . . . . .
F24 F 0.3035(2) 0.8695(5) 0.3331(3) 0.0611(19) Uani 1 1 d . . . . .
F25 F 0.2777(3) 0.9099(5) 0.2413(3) 0.0607(18) Uani 1 1 d . . . . .
F26 F 0.2751(3) 1.0231(5) 0.3061(4) 0.069(2) Uani 1 1 d . . . . .
F27 F 0.1102(4) 0.9681(8) 0.3741(4) 0.097(3) Uani 1 1 d . . . . .
F28 F 0.1264(3) 1.0890(5) 0.3217(4) 0.077(2) Uani 1 1 d . . . . .
F29 F 0.0681(3) 0.9848(5) 0.2838(4) 0.068(2) Uani 1 1 d . . . . .
F30 F 0.1099(4) 1.0362(5) 0.1711(4) 0.083(3) Uani 1 1 d . . . . .
F31 F 0.0723(3) 1.0096(5) 0.0815(3) 0.065(2) Uani 1 1 d . . . . .
F32 F 0.1459(3) 0.9792(6) 0.1129(5) 0.088(3) Uani 1 1 d . . . . .
F33 F -0.0314(2) 0.7225(6) 0.0605(3) 0.071(2) Uani 1 1 d . . . . .
F34 F 0.0006(3) 0.5728(7) 0.0837(5) 0.101(3) Uani 1 1 d . . . . .
F35 F -0.0294(3) 0.6525(8) 0.1412(4) 0.092(3) Uani 1 1 d . . . . .
O12 O 0.1070(2) 0.5999(5) 0.3074(3) 0.0378(15) Uani 1 1 d . . . . .
O13 O 0.1180(4) 0.7838(14) 0.4776(5) 0.118(5) Uani 1 1 d . U . . .
O15 O 0.3461(2) 0.6851(5) 0.4336(3) 0.0348(15) Uani 1 1 d . . . . .
O14 O 0.2182(2) 0.5619(5) 0.2826(3) 0.0305(14) Uani 1 1 d . . . . .
O17 O 0.1317(2) 0.4844(5) 0.2239(3) 0.0318(14) Uani 1 1 d . . . . .
O18 O 0.1707(3) 0.6268(5) 0.1612(3) 0.0374(15) Uani 1 1 d . . . . .
O19 O 0.0705(2) 0.6604(5) 0.1779(3) 0.0337(15) Uani 1 1 d . . . . .
O20 O 0.1344(2) 0.8198(4) 0.1814(3) 0.0349(15) Uani 1 1 d . . . . .
O21 O 0.1281(2) 0.8196(5) 0.2943(3) 0.0376(15) Uani 1 1 d . . . . .
O22 O 0.2158(2) 0.7819(5) 0.2769(3) 0.0351(15) Uani 1 1 d . . . . .
N6 N 0.0959(3) 0.6470(7) 0.3498(4) 0.0367(19) Uani 1 1 d . . . . .
N7 N 0.1008(3) 0.7380(9) 0.4287(5) 0.058(3) Uani 1 1 d . U . . .
O16 O 0.1965(2) 0.6559(5) 0.3730(3) 0.0304(14) Uani 1 1 d . . . . .
N9 N 0.2608(2) 0.5816(6) 0.3143(3) 0.0280(16) Uani 1 1 d . . . . .
N10 N 0.3224(3) 0.6408(6) 0.3861(3) 0.0306(17) Uani 1 1 d . . . . .
C34 C 0.0498(4) 0.7023(12) 0.4102(5) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.0445(4) 0.6587(10) 0.3459(5) 0.048(3) Uani 1 1 d . . . . .
C36 C 0.1248(4) 0.6957(9) 0.3961(4) 0.040(2) Uani 1 1 d . . . . .
C37 C 0.1745(3) 0.7074(8) 0.4083(4) 0.035(2) Uani 1 1 d . . . . .
C38 C 0.2084(4) 0.7607(8) 0.4507(4) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.2032 0.8024 0.4801 0.048 Uiso 1 1 calc R . . . .
C39 C 0.2522(3) 0.7421(8) 0.4426(4) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.2814 0.7688 0.4651 0.045 Uiso 1 1 calc R . . . .
C40 C 0.2436(3) 0.6774(7) 0.3951(4) 0.0291(19) Uani 1 1 d . . . . .
C41 C 0.2739(3) 0.6343(6) 0.3651(4) 0.0258(18) Uani 1 1 d . . . . .
C42 C 0.3019(3) 0.5574(8) 0.2919(5) 0.040(2) Uani 1 1 d . . . . .
C43 C 0.3451(3) 0.5786(8) 0.3482(4) 0.034(2) Uani 1 1 d . . . . .
C44 C 0.0482(5) 0.6197(15) 0.4543(6) 0.081(5) Uani 1 1 d . . . . .
H44A H 0.0696 0.5636 0.4533 0.121 Uiso 1 1 calc GR . . . .
H44B H 0.0165 0.5924 0.4448 0.121 Uiso 1 1 calc GR . . . .
H44C H 0.0573 0.6502 0.4930 0.121 Uiso 1 1 calc GR . . . .
C45 C 0.0189(5) 0.7942(14) 0.4115(7) 0.082(5) Uani 1 1 d . . . . .
H45A H 0.0263 0.8196 0.4512 0.123 Uiso 1 1 calc GR . . . .
H45B H -0.0137 0.7729 0.3973 0.123 Uiso 1 1 calc GR . . . .
H45C H 0.0243 0.8492 0.3867 0.123 Uiso 1 1 calc GR . . . .
C46 C 0.0208(4) 0.5497(12) 0.3327(6) 0.067(4) Uani 1 1 d . . . . .
H46A H 0.0256 0.5212 0.2977 0.100 Uiso 1 1 calc GR . . . .
H46B H -0.0125 0.5565 0.3268 0.100 Uiso 1 1 calc GR . . . .
H46C H 0.0347 0.5033 0.3654 0.100 Uiso 1 1 calc GR . . . .
C47 C 0.0226(4) 0.7331(12) 0.2961(6) 0.064(4) Uani 1 1 d . . . . .
H47A H 0.0388 0.7996 0.3039 0.096 Uiso 1 1 calc GR . . . .
H47B H -0.0102 0.7433 0.2925 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.0251 0.7042 0.2601 0.096 Uiso 1 1 calc GR . . . .
C48 C 0.2972(4) 0.4473(9) 0.2682(6) 0.055(3) Uani 1 1 d . . . . .
H48A H 0.2927 0.3996 0.2971 0.083 Uiso 1 1 calc GR . . . .
H48B H 0.3255 0.4284 0.2593 0.083 Uiso 1 1 calc GR . . . .
H48C H 0.2705 0.4433 0.2330 0.083 Uiso 1 1 calc GR . . . .
C49 C 0.2997(4) 0.6360(10) 0.2430(6) 0.054(3) Uani 1 1 d . . . . .
H49A H 0.2713 0.6245 0.2106 0.080 Uiso 1 1 calc GR . . . .
H49B H 0.3268 0.6268 0.2298 0.080 Uiso 1 1 calc GR . . . .
H49C H 0.2996 0.7064 0.2577 0.080 Uiso 1 1 calc GR . . . .
C50 C 0.3639(5) 0.4792(9) 0.3848(5) 0.055(3) Uani 1 1 d . . . . .
H50A H 0.3863 0.4990 0.4219 0.082 Uiso 1 1 calc GR . . . .
H50B H 0.3791 0.4346 0.3638 0.082 Uiso 1 1 calc GR . . . .
H50C H 0.3380 0.4418 0.3916 0.082 Uiso 1 1 calc GR . . . .
C51 C 0.3862(4) 0.6402(11) 0.3416(6) 0.062(3) Uani 1 1 d . . . . .
H51A H 0.3754 0.7078 0.3247 0.093 Uiso 1 1 calc GR . . . .
H51B H 0.4001 0.6026 0.3162 0.093 Uiso 1 1 calc GR . . . .
H51C H 0.4094 0.6495 0.3796 0.093 Uiso 1 1 calc GR . . . .
C52 C 0.1259(4) 0.3067(8) 0.1940(5) 0.044(3) Uani 1 1 d . . . . .
C53 C 0.1380(3) 0.4234(7) 0.1869(5) 0.035(2) Uani 1 1 d . . . . .
C54 C 0.1563(4) 0.4444(8) 0.1401(5) 0.047(3) Uani 1 1 d . . . . .
H54 H 0.1572 0.3907 0.1139 0.057 Uiso 1 1 calc R . . . .
C55 C 0.1731(4) 0.5444(7) 0.1325(4) 0.038(2) Uani 1 1 d . . . . .
C56 C 0.1982(6) 0.5563(10) 0.0851(6) 0.068(4) Uani 1 1 d . . . . .
C57 C -0.0052(3) 0.6648(9) 0.1049(6) 0.050(3) Uani 1 1 d . . . . .
C58 C 0.0443(3) 0.7163(8) 0.1365(4) 0.036(2) Uani 1 1 d . . . . .
C59 C 0.0542(3) 0.8147(8) 0.1178(5) 0.037(2) Uani 1 1 d . . . . .
H59 H 0.0314 0.8501 0.0880 0.044 Uiso 1 1 calc R . . . .
C60 C 0.0990(4) 0.8606(8) 0.1441(4) 0.036(2) Uani 1 1 d . . . . .
C61 C 0.1077(4) 0.9735(8) 0.1266(5) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.1123(4) 0.9907(9) 0.3208(6) 0.054(3) Uani 1 1 d . . . . .
C63 C 0.1450(4) 0.9101(8) 0.3031(5) 0.043(3) Uani 1 1 d . . . . .
C64 C 0.1886(4) 0.9447(8) 0.3019(5) 0.046(3) Uani 1 1 d . . . . .
H64 H 0.1965 1.0153 0.3095 0.056 Uiso 1 1 calc R . . . .
C65 C 0.2205(3) 0.8785(7) 0.2898(4) 0.033(2) Uani 1 1 d . . . . .
C66 C 0.2699(4) 0.9203(8) 0.2923(6) 0.049(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
Gd1 O1 2.385(6) . ?
Gd1 O3 2.379(6) . ?
Gd1 O6 2.374(6) . ?
Gd1 O7 2.387(6) . ?
Gd1 O8 2.395(6) . ?
Gd1 O9 2.388(6) . ?
Gd1 O10 2.400(6) . ?
Gd1 O11 2.367(6) . ?
F1AA C23 1.307(13) . ?
F4 C28 1.299(14) . ?
F5 C28 1.321(14) . ?
F6 C28 1.330(16) . ?
F7 C33 1.318(11) . ?
F8 C33 1.345(12) . ?
F9 C33 1.302(11) . ?
F10 C29 1.317(11) . ?
F11 C29 1.306(14) . ?
F12 C29 1.318(12) . ?
F13 C19 1.337(13) . ?
F14 C19 1.348(14) . ?
F15 C19 1.296(14) . ?
F16 C23 1.323(13) . ?
F17 C23 1.314(11) . ?
O1 N1 1.279(10) . ?
O2 N2 1.252(12) . ?
O3 N4 1.314(9) . ?
O4 N5 1.282(10) . ?
O6 C20 1.260(12) . ?
O7 C22 1.235(11) . ?
O8 C25 1.245(13) . ?
O9 C27 1.250(12) . ?
O10 C32 1.228(11) . ?
O11 C30 1.248(11) . ?
N1 C1 1.513(13) . ?
N1 C3 1.332(13) . ?
N2 C2 1.485(14) . ?
N2 C3 1.360(12) . ?
O5 C4 1.338(11) . ?
O5 C7 1.372(11) . ?
N4 C8 1.347(12) . ?
N4 C10 1.504(12) . ?
N5 C8 1.336(11) . ?
N5 C9 1.514(12) . ?
C1 C2 1.542(18) . ?
C1 C11 1.502(15) . ?
C1 C12 1.513(18) . ?
C2 C13 1.527(18) . ?
C2 C14 1.526(17) . ?
C3 C4 1.431(14) . ?
C4 C5 1.371(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.436(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.353(14) . ?
C7 C8 1.429(13) . ?
C9 C10 1.574(13) . ?
C9 C15 1.524(14) . ?
C9 C16 1.520(13) . ?
C10 C17 1.519(14) . ?
C10 C18 1.513(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.520(14) . ?
C20 C21 1.405(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(14) . ?
C22 C23 1.562(13) . ?
C24 C25 1.507(15) . ?
C24 F1 1.265(12) . ?
C24 F2 1.309(12) . ?
C24 F3 1.467(13) . ?
C24 F1' 1.426(16) . ?
C24 F2' 1.301(16) . ?
C24 F3' 1.258(15) . ?
C25 C26 1.393(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(17) . ?
C27 C28 1.501(17) . ?
C29 C30 1.541(13) . ?
C30 C31 1.383(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.414(15) . ?
C32 C33 1.541(14) . ?
Gd2 O12 2.379(7) . ?
Gd2 O14 2.410(6) . ?
Gd2 O17 2.402(6) . ?
Gd2 O18 2.348(7) . ?
Gd2 O19 2.355(6) . ?
Gd2 O20 2.394(6) . ?
Gd2 O21 2.431(6) . ?
Gd2 O22 2.400(6) . ?
F18 C52 1.337(13) . ?
F19 C52 1.300(13) . ?
F20 C52 1.321(13) . ?
F21 C56 1.235(16) . ?
F22 C56 1.443(19) . ?
F23 C56 1.248(15) . ?
F24 C66 1.323(13) . ?
F25 C66 1.317(14) . ?
F26 C66 1.342(12) . ?
F27 C62 1.324(16) . ?
F28 C62 1.315(14) . ?
F29 C62 1.336(14) . ?
F30 C61 1.311(14) . ?
F31 C61 1.328(12) . ?
F32 C61 1.278(14) . ?
F33 C57 1.323(13) . ?
F34 C57 1.305(15) . ?
F35 C57 1.299(15) . ?
O12 N6 1.305(10) . ?
O13 N7 1.259(15) . ?
O15 N10 1.264(10) . ?
O14 N9 1.281(9) . ?
O17 C53 1.233(12) . ?
O18 C55 1.264(12) . ?
O19 C58 1.265(12) . ?
O20 C60 1.257(12) . ?
O21 C63 1.245(13) . ?
O22 C65 1.261(11) . ?
N6 C35 1.508(12) . ?
N6 C36 1.323(13) . ?
N7 C34 1.509(16) . ?
N7 C36 1.324(14) . ?
O16 C37 1.383(11) . ?
O16 C40 1.361(11) . ?
N9 C41 1.331(12) . ?
N9 C42 1.511(12) . ?
N10 C41 1.372(11) . ?
N10 C43 1.511(12) . ?
C34 C35 1.592(17) . ?
C34 C44 1.50(2) . ?
C34 C45 1.490(19) . ?
C35 C46 1.539(18) . ?
C35 C47 1.497(17) . ?
C36 C37 1.420(15) . ?
C37 C38 1.363(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(15) . ?
C39 H39 0.9300 . ?
C39 C40 1.358(13) . ?
C40 C41 1.423(13) . ?
C42 C43 1.563(14) . ?
C42 C48 1.497(15) . ?
C42 C49 1.522(15) . ?
C43 C50 1.536(15) . ?
C43 C51 1.501(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.546(13) . ?
C53 C54 1.413(16) . ?
C54 H54 0.9300 . ?
C54 C55 1.396(14) . ?
C55 C56 1.546(16) . ?
C57 C58 1.569(14) . ?
C58 C59 1.390(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.407(14) . ?
C60 C61 1.537(14) . ?
C62 C63 1.559(15) . ?
C63 C64 1.376(17) . ?
C64 H64 0.9300 . ?
C64 C65 1.363(15) . ?
C65 C66 1.545(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O7 124.6(2) . . ?
O1 Gd1 O8 139.2(2) . . ?
O1 Gd1 O9 69.6(2) . . ?
O1 Gd1 O10 136.2(2) . . ?
O3 Gd1 O1 90.0(2) . . ?
O3 Gd1 O7 72.4(2) . . ?
O3 Gd1 O8 83.5(2) . . ?
O3 Gd1 O9 77.8(2) . . ?
O3 Gd1 O10 132.3(2) . . ?
O6 Gd1 O1 74.5(2) . . ?
O6 Gd1 O3 121.76(19) . . ?
O6 Gd1 O7 72.1(2) . . ?
O6 Gd1 O8 141.4(2) . . ?
O6 Gd1 O9 139.0(2) . . ?
O6 Gd1 O10 72.9(2) . . ?
O7 Gd1 O8 91.6(2) . . ?
O7 Gd1 O9 146.5(2) . . ?
O7 Gd1 O10 70.64(19) . . ?
O8 Gd1 O10 68.7(2) . . ?
O9 Gd1 O8 69.6(2) . . ?
O9 Gd1 O10 122.8(2) . . ?
O11 Gd1 O1 76.1(2) . . ?
O11 Gd1 O3 149.0(2) . . ?
O11 Gd1 O6 81.5(2) . . ?
O11 Gd1 O7 138.1(2) . . ?
O11 Gd1 O8 89.3(2) . . ?
O11 Gd1 O9 71.4(2) . . ?
O11 Gd1 O10 70.8(2) . . ?
N1 O1 Gd1 134.1(6) . . ?
N4 O3 Gd1 132.2(5) . . ?
C20 O6 Gd1 131.5(6) . . ?
C22 O7 Gd1 131.7(6) . . ?
C25 O8 Gd1 128.9(7) . . ?
C27 O9 Gd1 128.5(7) . . ?
C32 O10 Gd1 134.9(6) . . ?
C30 O11 Gd1 136.6(6) . . ?
O1 N1 C1 120.5(9) . . ?
O1 N1 C3 127.0(8) . . ?
C3 N1 C1 111.7(8) . . ?
O2 N2 C2 123.3(8) . . ?
O2 N2 C3 124.6(9) . . ?
C3 N2 C2 111.4(9) . . ?
C4 O5 C7 107.6(7) . . ?
O3 N4 C8 126.4(7) . . ?
O3 N4 C10 120.2(7) . . ?
C8 N4 C10 112.7(7) . . ?
O4 N5 C8 124.9(8) . . ?
O4 N5 C9 122.6(7) . . ?
C8 N5 C9 112.3(7) . . ?
N1 C1 C2 100.3(10) . . ?
N1 C1 C12 106.7(9) . . ?
C11 C1 N1 108.9(9) . . ?
C11 C1 C2 114.9(11) . . ?
C11 C1 C12 111.4(12) . . ?
C12 C1 C2 113.6(10) . . ?
N2 C2 C1 100.9(8) . . ?
N2 C2 C13 106.8(11) . . ?
N2 C2 C14 109.6(9) . . ?
C13 C2 C1 114.5(10) . . ?
C13 C2 C14 109.8(10) . . ?
C14 C2 C1 114.6(12) . . ?
N1 C3 N2 108.6(9) . . ?
N1 C3 C4 125.0(8) . . ?
N2 C3 C4 126.4(9) . . ?
O5 C4 C3 116.6(8) . . ?
O5 C4 C5 110.7(8) . . ?
C5 C4 C3 132.7(9) . . ?
C4 C5 H5 127.3 . . ?
C4 C5 C6 105.4(9) . . ?
C6 C5 H5 127.3 . . ?
C5 C6 H6 126.7 . . ?
C7 C6 C5 106.6(9) . . ?
C7 C6 H6 126.7 . . ?
O5 C7 C8 116.3(8) . . ?
C6 C7 O5 109.7(8) . . ?
C6 C7 C8 133.8(9) . . ?
N4 C8 C7 126.8(8) . . ?
N5 C8 N4 109.4(8) . . ?
N5 C8 C7 123.8(8) . . ?
N5 C9 C10 100.6(7) . . ?
N5 C9 C15 106.7(8) . . ?
N5 C9 C16 108.1(9) . . ?
C15 C9 C10 113.8(9) . . ?
C16 C9 C10 114.2(8) . . ?
C16 C9 C15 112.3(8) . . ?
N4 C10 C9 100.8(7) . . ?
N4 C10 C17 108.6(8) . . ?
N4 C10 C18 106.6(7) . . ?
C17 C10 C9 114.3(8) . . ?
C18 C10 C9 114.1(8) . . ?
C18 C10 C17 111.5(9) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F13 C19 F14 105.2(10) . . ?
F13 C19 C20 109.5(9) . . ?
F14 C19 C20 112.9(9) . . ?
F15 C19 F13 106.9(10) . . ?
F15 C19 F14 109.4(10) . . ?
F15 C19 C20 112.6(10) . . ?
O6 C20 C19 114.7(9) . . ?
O6 C20 C21 127.3(9) . . ?
C21 C20 C19 117.9(9) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(9) . . ?
C22 C21 H21 119.4 . . ?
O7 C22 C21 129.2(9) . . ?
O7 C22 C23 112.7(9) . . ?
C21 C22 C23 118.1(9) . . ?
F1AA C23 F16 108.0(9) . . ?
F1AA C23 F17 107.9(10) . . ?
F1AA C23 C22 110.8(8) . . ?
F16 C23 C22 112.6(9) . . ?
F17 C23 F16 107.1(9) . . ?
F17 C23 C22 110.4(8) . . ?
F1 C24 C25 117.4(10) . . ?
F1 C24 F2 112.3(10) . . ?
F1 C24 F3 101.3(8) . . ?
F2 C24 C25 114.0(10) . . ?
F2 C24 F3 99.4(8) . . ?
F3 C24 C25 109.9(9) . . ?
F1' C24 C25 107.5(12) . . ?
F2' C24 C25 109.1(16) . . ?
F2' C24 F1' 104.9(10) . . ?
F3' C24 C25 110.0(12) . . ?
F3' C24 F1' 107.4(11) . . ?
F3' C24 F2' 117.3(13) . . ?
O8 C25 C24 117.3(11) . . ?
O8 C25 C26 126.6(11) . . ?
C26 C25 C24 116.1(10) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(9) . . ?
C27 C26 H26 119.4 . . ?
O9 C27 C26 124.8(10) . . ?
O9 C27 C28 116.9(10) . . ?
C26 C27 C28 117.9(9) . . ?
F4 C28 F5 108.5(11) . . ?
F4 C28 F6 106.0(11) . . ?
F4 C28 C27 112.8(11) . . ?
F5 C28 F6 106.2(12) . . ?
F5 C28 C27 111.9(10) . . ?
F6 C28 C27 111.0(10) . . ?
F10 C29 C30 114.3(9) . . ?
F11 C29 F10 106.9(9) . . ?
F11 C29 F12 105.3(9) . . ?
F11 C29 C30 112.0(8) . . ?
F12 C29 F10 105.6(8) . . ?
F12 C29 C30 112.1(8) . . ?
O11 C30 C29 113.3(9) . . ?
O11 C30 C31 129.0(9) . . ?
C31 C30 C29 117.6(8) . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.3(9) . . ?
C32 C31 H31 120.9 . . ?
O10 C32 C31 129.3(9) . . ?
O10 C32 C33 114.5(9) . . ?
C31 C32 C33 116.2(8) . . ?
F7 C33 F8 106.1(8) . . ?
F7 C33 C32 112.0(7) . . ?
F8 C33 C32 108.4(8) . . ?
F9 C33 F7 107.3(8) . . ?
F9 C33 F8 106.9(9) . . ?
F9 C33 C32 115.7(8) . . ?
O12 Gd2 O14 96.3(2) . . ?
O12 Gd2 O17 70.3(2) . . ?
O12 Gd2 O20 132.1(2) . . ?
O12 Gd2 O21 74.1(2) . . ?
O12 Gd2 O22 124.0(2) . . ?
O14 Gd2 O21 124.8(2) . . ?
O17 Gd2 O14 68.2(2) . . ?
O17 Gd2 O21 143.3(2) . . ?
O18 Gd2 O12 142.5(2) . . ?
O18 Gd2 O14 75.6(2) . . ?
O18 Gd2 O17 72.8(2) . . ?
O18 Gd2 O19 84.3(2) . . ?
O18 Gd2 O20 71.7(2) . . ?
O18 Gd2 O21 140.5(2) . . ?
O18 Gd2 O22 88.5(2) . . ?
O19 Gd2 O12 79.8(2) . . ?
O19 Gd2 O14 141.2(2) . . ?
O19 Gd2 O17 74.3(2) . . ?
O19 Gd2 O20 71.0(2) . . ?
O19 Gd2 O21 91.5(2) . . ?
O19 Gd2 O22 142.0(2) . . ?
O20 Gd2 O14 130.1(2) . . ?
O20 Gd2 O17 132.0(2) . . ?
O20 Gd2 O21 69.8(2) . . ?
O20 Gd2 O22 71.4(2) . . ?
O22 Gd2 O14 71.1(2) . . ?
O22 Gd2 O17 138.2(2) . . ?
O22 Gd2 O21 71.0(2) . . ?
N6 O12 Gd2 129.0(6) . . ?
N9 O14 Gd2 133.9(5) . . ?
C53 O17 Gd2 133.5(6) . . ?
C55 O18 Gd2 136.3(6) . . ?
C58 O19 Gd2 137.2(6) . . ?
C60 O20 Gd2 135.6(6) . . ?
C63 O21 Gd2 131.6(7) . . ?
C65 O22 Gd2 132.9(6) . . ?
O12 N6 C35 119.8(8) . . ?
O12 N6 C36 127.3(8) . . ?
C36 N6 C35 112.7(8) . . ?
O13 N7 C34 119.2(10) . . ?
O13 N7 C36 126.6(11) . . ?
C36 N7 C34 112.4(10) . . ?
C40 O16 C37 107.2(7) . . ?
O14 N9 C41 126.0(8) . . ?
O14 N9 C42 120.8(7) . . ?
C41 N9 C42 112.8(7) . . ?
O15 N10 C41 125.6(8) . . ?
O15 N10 C43 122.8(7) . . ?
C41 N10 C43 111.3(7) . . ?
N7 C34 C35 100.1(9) . . ?
C44 C34 N7 104.8(10) . . ?
C44 C34 C35 114.8(12) . . ?
C45 C34 N7 109.1(12) . . ?
C45 C34 C35 114.6(11) . . ?
C45 C34 C44 112.1(12) . . ?
N6 C35 C34 100.5(8) . . ?
N6 C35 C46 108.2(9) . . ?
C46 C35 C34 114.2(11) . . ?
C47 C35 N6 106.9(9) . . ?
C47 C35 C34 115.7(11) . . ?
C47 C35 C46 110.4(11) . . ?
N6 C36 N7 110.7(10) . . ?
N6 C36 C37 125.6(9) . . ?
N7 C36 C37 123.6(10) . . ?
O16 C37 C36 119.0(8) . . ?
C38 C37 O16 107.8(9) . . ?
C38 C37 C36 133.2(10) . . ?
C37 C38 H38 125.7 . . ?
C37 C38 C39 108.6(9) . . ?
C39 C38 H38 125.7 . . ?
C38 C39 H39 126.9 . . ?
C40 C39 C38 106.3(8) . . ?
C40 C39 H39 126.9 . . ?
O16 C40 C41 117.7(8) . . ?
C39 C40 O16 110.2(8) . . ?
C39 C40 C41 132.1(9) . . ?
N9 C41 N10 109.7(8) . . ?
N9 C41 C40 127.0(8) . . ?
N10 C41 C40 123.3(8) . . ?
N9 C42 C43 101.3(8) . . ?
N9 C42 C49 107.1(8) . . ?
C48 C42 N9 109.5(8) . . ?
C48 C42 C43 116.1(9) . . ?
C48 C42 C49 110.2(10) . . ?
C49 C42 C43 111.9(9) . . ?
N10 C43 C42 101.9(7) . . ?
N10 C43 C50 103.9(8) . . ?
C50 C43 C42 113.7(8) . . ?
C51 C43 N10 108.8(8) . . ?
C51 C43 C42 118.3(9) . . ?
C51 C43 C50 108.9(10) . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C45 H45A 109.5 . . ?
C34 C45 H45B 109.5 . . ?
C34 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C35 C46 H46A 109.5 . . ?
C35 C46 H46B 109.5 . . ?
C35 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C47 H47A 109.5 . . ?
C35 C47 H47B 109.5 . . ?
C35 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
C42 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F18 C52 C53 111.7(10) . . ?
F19 C52 F18 107.2(9) . . ?
F19 C52 F20 107.9(10) . . ?
F19 C52 C53 112.3(9) . . ?
F20 C52 F18 107.1(8) . . ?
F20 C52 C53 110.4(8) . . ?
O17 C53 C52 115.4(9) . . ?
O17 C53 C54 129.3(9) . . ?
C54 C53 C52 115.3(9) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.0(10) . . ?
C55 C54 H54 119.5 . . ?
O18 C55 C54 126.8(11) . . ?
O18 C55 C56 115.9(9) . . ?
C54 C55 C56 117.3(10) . . ?
F21 C56 F22 102.3(11) . . ?
F21 C56 F23 118.6(12) . . ?
F21 C56 C55 114.4(13) . . ?
F22 C56 C55 107.3(10) . . ?
F23 C56 F22 95.3(14) . . ?
F23 C56 C55 115.2(10) . . ?
F33 C57 C58 112.5(9) . . ?
F34 C57 F33 107.4(11) . . ?
F34 C57 C58 110.0(9) . . ?
F35 C57 F33 106.9(9) . . ?
F35 C57 F34 108.6(11) . . ?
F35 C57 C58 111.2(10) . . ?
O19 C58 C57 113.3(9) . . ?
O19 C58 C59 127.9(9) . . ?
C59 C58 C57 118.8(9) . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.6(9) . . ?
C60 C59 H59 120.2 . . ?
O20 C60 C59 127.6(9) . . ?
O20 C60 C61 113.7(9) . . ?
C59 C60 C61 118.7(9) . . ?
F30 C61 F31 105.9(9) . . ?
F30 C61 C60 108.4(9) . . ?
F31 C61 C60 112.6(9) . . ?
F32 C61 F30 110.4(10) . . ?
F32 C61 F31 108.3(10) . . ?
F32 C61 C60 111.1(9) . . ?
F27 C62 F29 106.9(12) . . ?
F27 C62 C63 109.9(9) . . ?
F28 C62 F27 107.5(11) . . ?
F28 C62 F29 107.9(9) . . ?
F28 C62 C63 113.7(11) . . ?
F29 C62 C63 110.6(9) . . ?
O21 C63 C62 113.4(10) . . ?
O21 C63 C64 128.6(10) . . ?
C64 C63 C62 117.9(10) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 122.0(9) . . ?
C65 C64 H64 119.0 . . ?
O22 C65 C64 128.3(9) . . ?
O22 C65 C66 112.0(8) . . ?
C64 C65 C66 119.8(8) . . ?
F24 C66 F26 106.9(9) . . ?
F24 C66 C65 110.5(9) . . ?
F25 C66 F24 108.7(10) . . ?
F25 C66 F26 106.5(10) . . ?
F25 C66 C65 111.8(9) . . ?
F26 C66 C65 112.2(9) . . ?

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
Gd1 O1 N1 C1 135.0(8) . . . . ?
Gd1 O1 N1 C3 -56.3(12) . . . . ?
Gd1 O3 N4 C8 47.9(11) . . . . ?
Gd1 O3 N4 C10 -121.8(7) . . . . ?
Gd1 O6 C20 C19 162.9(6) . . . . ?
Gd1 O6 C20 C21 -21.5(14) . . . . ?
Gd1 O7 C22 C21 16.7(14) . . . . ?
Gd1 O7 C22 C23 -164.1(5) . . . . ?
Gd1 O8 C25 C24 151.6(6) . . . . ?
Gd1 O8 C25 C26 -28.4(16) . . . . ?
Gd1 O9 C27 C26 35.1(14) . . . . ?
Gd1 O9 C27 C28 -152.1(7) . . . . ?
Gd1 O10 C32 C31 12.5(16) . . . . ?
Gd1 O10 C32 C33 -167.7(6) . . . . ?
Gd1 O11 C30 C29 174.7(6) . . . . ?
Gd1 O11 C30 C31 -1.0(19) . . . . ?
F10 C29 C30 O11 -175.7(10) . . . . ?
F10 C29 C30 C31 0.6(15) . . . . ?
F11 C29 C30 O11 -53.9(13) . . . . ?
F11 C29 C30 C31 122.3(11) . . . . ?
F12 C29 C30 O11 64.2(12) . . . . ?
F12 C29 C30 C31 -119.6(11) . . . . ?
F13 C19 C20 O6 -50.3(12) . . . . ?
F13 C19 C20 C21 133.6(10) . . . . ?
F14 C19 C20 O6 -167.2(9) . . . . ?
F14 C19 C20 C21 16.8(14) . . . . ?
F15 C19 C20 O6 68.4(12) . . . . ?
F15 C19 C20 C21 -107.7(12) . . . . ?
O1 N1 C1 C2 -168.8(8) . . . . ?
O1 N1 C1 C11 -47.8(14) . . . . ?
O1 N1 C1 C12 72.6(12) . . . . ?
O1 N1 C3 N2 -176.4(8) . . . . ?
O1 N1 C3 C4 3.2(15) . . . . ?
O2 N2 C2 C1 -165.3(10) . . . . ?
O2 N2 C2 C13 74.7(13) . . . . ?
O2 N2 C2 C14 -44.2(16) . . . . ?
O2 N2 C3 N1 177.7(10) . . . . ?
O2 N2 C3 C4 -1.9(17) . . . . ?
O3 N4 C8 N5 -174.1(7) . . . . ?
O3 N4 C8 C7 8.1(14) . . . . ?
O3 N4 C10 C9 -173.8(7) . . . . ?
O3 N4 C10 C17 -53.4(10) . . . . ?
O3 N4 C10 C18 66.8(10) . . . . ?
O4 N5 C8 N4 175.6(8) . . . . ?
O4 N5 C8 C7 -6.6(14) . . . . ?
O4 N5 C9 C10 -166.8(8) . . . . ?
O4 N5 C9 C15 74.2(10) . . . . ?
O4 N5 C9 C16 -46.8(11) . . . . ?
O6 C20 C21 C22 -1.9(15) . . . . ?
O7 C22 C23 F1AA 66.2(11) . . . . ?
O7 C22 C23 F16 -172.8(8) . . . . ?
O7 C22 C23 F17 -53.2(11) . . . . ?
O8 C25 C26 C27 -6.9(18) . . . . ?
O9 C27 C28 F4 -83.7(13) . . . . ?
O9 C27 C28 F5 153.7(11) . . . . ?
O9 C27 C28 F6 35.1(14) . . . . ?
O10 C32 C33 F7 -49.4(12) . . . . ?
O10 C32 C33 F8 67.3(10) . . . . ?
O10 C32 C33 F9 -172.7(9) . . . . ?
O11 C30 C31 C32 -4.1(18) . . . . ?
N1 C1 C2 N2 -24.8(10) . . . . ?
N1 C1 C2 C13 89.5(11) . . . . ?
N1 C1 C2 C14 -142.3(9) . . . . ?
N1 C3 C4 O5 -13.8(14) . . . . ?
N1 C3 C4 C5 169.3(10) . . . . ?
N2 C3 C4 O5 165.8(9) . . . . ?
N2 C3 C4 C5 -11.2(18) . . . . ?
O5 C4 C5 C6 0.5(11) . . . . ?
O5 C7 C8 N4 7.1(13) . . . . ?
O5 C7 C8 N5 -170.3(8) . . . . ?
N5 C9 C10 N4 -18.8(8) . . . . ?
N5 C9 C10 C17 -135.0(8) . . . . ?
N5 C9 C10 C18 95.0(9) . . . . ?
C1 N1 C3 N2 -6.9(11) . . . . ?
C1 N1 C3 C4 172.7(9) . . . . ?
C2 N2 C3 N1 -11.6(12) . . . . ?
C2 N2 C3 C4 168.8(10) . . . . ?
C3 N1 C1 C2 20.9(11) . . . . ?
C3 N1 C1 C11 141.9(11) . . . . ?
C3 N1 C1 C12 -97.7(12) . . . . ?
C3 N2 C2 C1 23.9(12) . . . . ?
C3 N2 C2 C13 -96.1(11) . . . . ?
C3 N2 C2 C14 145.0(11) . . . . ?
C3 C4 C5 C6 177.6(10) . . . . ?
C4 O5 C7 C6 1.5(10) . . . . ?
C4 O5 C7 C8 177.4(8) . . . . ?
C4 C5 C6 C7 0.4(11) . . . . ?
C5 C6 C7 O5 -1.2(10) . . . . ?
C5 C6 C7 C8 -176.1(10) . . . . ?
C6 C7 C8 N4 -178.2(10) . . . . ?
C6 C7 C8 N5 4.3(16) . . . . ?
C7 O5 C4 C3 -178.8(8) . . . . ?
C7 O5 C4 C5 -1.2(10) . . . . ?
C8 N4 C10 C9 15.2(9) . . . . ?
C8 N4 C10 C17 135.6(8) . . . . ?
C8 N4 C10 C18 -104.2(9) . . . . ?
C8 N5 C9 C10 19.1(9) . . . . ?
C8 N5 C9 C15 -99.8(9) . . . . ?
C8 N5 C9 C16 139.1(8) . . . . ?
C9 N5 C8 N4 -10.5(10) . . . . ?
C9 N5 C8 C7 167.3(8) . . . . ?
C10 N4 C8 N5 -3.8(10) . . . . ?
C10 N4 C8 C7 178.4(8) . . . . ?
C11 C1 C2 N2 -141.4(10) . . . . ?
C11 C1 C2 C13 -27.1(15) . . . . ?
C11 C1 C2 C14 101.0(12) . . . . ?
C12 C1 C2 N2 88.7(11) . . . . ?
C12 C1 C2 C13 -157.1(11) . . . . ?
C12 C1 C2 C14 -28.9(14) . . . . ?
C15 C9 C10 N4 94.9(9) . . . . ?
C15 C9 C10 C17 -21.4(12) . . . . ?
C15 C9 C10 C18 -151.3(9) . . . . ?
C16 C9 C10 N4 -134.3(9) . . . . ?
C16 C9 C10 C17 109.4(11) . . . . ?
C16 C9 C10 C18 -20.5(13) . . . . ?
C19 C20 C21 C22 173.6(9) . . . . ?
C20 C21 C22 O7 4.4(16) . . . . ?
C20 C21 C22 C23 -174.8(8) . . . . ?
C21 C22 C23 F1AA -114.6(11) . . . . ?
C21 C22 C23 F16 6.4(13) . . . . ?
C21 C22 C23 F17 126.1(10) . . . . ?
C24 C25 C26 C27 173.2(9) . . . . ?
C25 C26 C27 O9 3.4(17) . . . . ?
C25 C26 C27 C28 -169.4(10) . . . . ?
C26 C27 C28 F4 89.7(13) . . . . ?
C26 C27 C28 F5 -33.0(16) . . . . ?
C26 C27 C28 F6 -151.5(10) . . . . ?
C29 C30 C31 C32 -179.6(9) . . . . ?
C30 C31 C32 O10 -1.8(17) . . . . ?
C30 C31 C32 C33 178.4(9) . . . . ?
C31 C32 C33 F7 130.4(9) . . . . ?
C31 C32 C33 F8 -112.9(10) . . . . ?
C31 C32 C33 F9 7.1(13) . . . . ?
F1 C24 C25 O8 121.4(13) . . . . ?
F1 C24 C25 C26 -58.6(14) . . . . ?
F2 C24 C25 O8 -104.1(12) . . . . ?
F2 C24 C25 C26 75.8(14) . . . . ?
F3 C24 C25 O8 6.5(13) . . . . ?
F3 C24 C25 C26 -173.6(9) . . . . ?
F1' C24 C25 O8 177.0(12) . . . . ?
F1' C24 C25 C26 -3.0(14) . . . . ?
F2' C24 C25 O8 -69.7(14) . . . . ?
F2' C24 C25 C26 110.3(13) . . . . ?
F3' C24 C25 O8 60.3(15) . . . . ?
F3' C24 C25 C26 -119.8(14) . . . . ?
Gd2 O12 N6 C35 118.6(9) . . . . ?
Gd2 O12 N6 C36 -55.6(13) . . . . ?
Gd2 O14 N9 C41 50.4(12) . . . . ?
Gd2 O14 N9 C42 -121.5(8) . . . . ?
Gd2 O17 C53 C52 174.5(6) . . . . ?
Gd2 O17 C53 C54 -3.0(15) . . . . ?
Gd2 O18 C55 C54 7.8(16) . . . . ?
Gd2 O18 C55 C56 -170.9(9) . . . . ?
Gd2 O19 C58 C57 176.7(7) . . . . ?
Gd2 O19 C58 C59 -4.3(17) . . . . ?
Gd2 O20 C60 C59 -14.1(17) . . . . ?
Gd2 O20 C60 C61 166.2(7) . . . . ?
Gd2 O21 C63 C62 163.2(7) . . . . ?
Gd2 O21 C63 C64 -20.4(16) . . . . ?
Gd2 O22 C65 C64 16.3(16) . . . . ?
Gd2 O22 C65 C66 -164.7(7) . . . . ?
F18 C52 C53 O17 144.8(9) . . . . ?
F18 C52 C53 C54 -37.3(12) . . . . ?
F19 C52 C53 O17 24.4(13) . . . . ?
F19 C52 C53 C54 -157.8(10) . . . . ?
F20 C52 C53 O17 -96.1(10) . . . . ?
F20 C52 C53 C54 81.7(12) . . . . ?
F27 C62 C63 O21 68.8(13) . . . . ?
F27 C62 C63 C64 -108.0(13) . . . . ?
F28 C62 C63 O21 -170.6(10) . . . . ?
F28 C62 C63 C64 12.5(15) . . . . ?
F29 C62 C63 O21 -49.0(14) . . . . ?
F29 C62 C63 C64 134.1(11) . . . . ?
F33 C57 C58 O19 -177.7(10) . . . . ?
F33 C57 C58 C59 3.2(16) . . . . ?
F34 C57 C58 O19 -58.1(14) . . . . ?
F34 C57 C58 C59 122.9(11) . . . . ?
F35 C57 C58 O19 62.3(13) . . . . ?
F35 C57 C58 C59 -116.7(11) . . . . ?
O12 N6 C35 C34 171.4(9) . . . . ?
O12 N6 C35 C46 51.3(13) . . . . ?
O12 N6 C35 C47 -67.5(13) . . . . ?
O12 N6 C36 N7 177.5(10) . . . . ?
O12 N6 C36 C37 1.0(18) . . . . ?
O13 N7 C34 C35 176.1(13) . . . . ?
O13 N7 C34 C44 -64.7(17) . . . . ?
O13 N7 C34 C45 55.5(18) . . . . ?
O13 N7 C36 N6 175.1(15) . . . . ?
O13 N7 C36 C37 -8(2) . . . . ?
O15 N10 C41 N9 -179.5(8) . . . . ?
O15 N10 C41 C40 -0.3(14) . . . . ?
O15 N10 C43 C42 -171.4(8) . . . . ?
O15 N10 C43 C50 70.2(11) . . . . ?
O15 N10 C43 C51 -45.7(12) . . . . ?
O14 N9 C41 N10 -179.5(7) . . . . ?
O14 N9 C41 C40 1.3(14) . . . . ?
O14 N9 C42 C43 -171.9(7) . . . . ?
O14 N9 C42 C48 -48.8(12) . . . . ?
O14 N9 C42 C49 70.7(11) . . . . ?
O17 C53 C54 C55 4.0(17) . . . . ?
O18 C55 C56 F21 -138.9(12) . . . . ?
O18 C55 C56 F22 108.4(12) . . . . ?
O18 C55 C56 F23 3.7(19) . . . . ?
O19 C58 C59 C60 3.3(17) . . . . ?
O20 C60 C61 F30 -71.9(12) . . . . ?
O20 C60 C61 F31 171.3(10) . . . . ?
O20 C60 C61 F32 49.6(13) . . . . ?
O21 C63 C64 C65 0.3(18) . . . . ?
O22 C65 C66 F24 -60.7(13) . . . . ?
O22 C65 C66 F25 60.4(12) . . . . ?
O22 C65 C66 F26 -180.0(9) . . . . ?
N6 C36 C37 O16 -6.9(16) . . . . ?
N6 C36 C37 C38 174.3(12) . . . . ?
N7 C34 C35 N6 17.2(12) . . . . ?
N7 C34 C35 C46 132.8(10) . . . . ?
N7 C34 C35 C47 -97.4(11) . . . . ?
N7 C36 C37 O16 177.1(10) . . . . ?
N7 C36 C37 C38 -2(2) . . . . ?
O16 C37 C38 C39 -0.6(12) . . . . ?
O16 C40 C41 N9 6.1(14) . . . . ?
O16 C40 C41 N10 -173.0(8) . . . . ?
N9 C42 C43 N10 -16.2(9) . . . . ?
N9 C42 C43 C50 94.9(9) . . . . ?
N9 C42 C43 C51 -135.3(10) . . . . ?
C34 N7 C36 N6 10.4(15) . . . . ?
C34 N7 C36 C37 -173.1(11) . . . . ?
C35 N6 C36 N7 3.0(14) . . . . ?
C35 N6 C36 C37 -173.5(10) . . . . ?
C36 N6 C35 C34 -13.7(12) . . . . ?
C36 N6 C35 C46 -133.7(10) . . . . ?
C36 N6 C35 C47 107.4(11) . . . . ?
C36 N7 C34 C35 -17.9(14) . . . . ?
C36 N7 C34 C44 101.3(12) . . . . ?
C36 N7 C34 C45 -138.5(12) . . . . ?
C36 C37 C38 C39 178.3(11) . . . . ?
C37 O16 C40 C39 -1.0(10) . . . . ?
C37 O16 C40 C41 -178.8(8) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?
C38 C39 C40 O16 0.7(11) . . . . ?
C38 C39 C40 C41 178.0(10) . . . . ?
C39 C40 C41 N9 -171.1(10) . . . . ?
C39 C40 C41 N10 9.8(16) . . . . ?
C40 O16 C37 C36 -178.1(9) . . . . ?
C40 O16 C37 C38 1.0(11) . . . . ?
C41 N9 C42 C43 15.2(10) . . . . ?
C41 N9 C42 C48 138.3(9) . . . . ?
C41 N9 C42 C49 -102.2(10) . . . . ?
C41 N10 C43 C42 14.0(10) . . . . ?
C41 N10 C43 C50 -104.4(9) . . . . ?
C41 N10 C43 C51 139.7(9) . . . . ?
C42 N9 C41 N10 -7.0(10) . . . . ?
C42 N9 C41 C40 173.8(8) . . . . ?
C43 N10 C41 N9 -5.0(10) . . . . ?
C43 N10 C41 C40 174.2(8) . . . . ?
C44 C34 C35 N6 -94.3(11) . . . . ?
C44 C34 C35 C46 21.2(14) . . . . ?
C44 C34 C35 C47 151.0(11) . . . . ?
C45 C34 C35 N6 133.8(12) . . . . ?
C45 C34 C35 C46 -110.6(14) . . . . ?
C45 C34 C35 C47 19.1(16) . . . . ?
C48 C42 C43 N10 -134.7(9) . . . . ?
C48 C42 C43 C50 -23.6(13) . . . . ?
C48 C42 C43 C51 106.2(12) . . . . ?
C49 C42 C43 N10 97.6(9) . . . . ?
C49 C42 C43 C50 -151.3(9) . . . . ?
C49 C42 C43 C51 -21.6(13) . . . . ?
C52 C53 C54 C55 -173.5(9) . . . . ?
C53 C54 C55 O18 -6.2(17) . . . . ?
C53 C54 C55 C56 172.5(11) . . . . ?
C54 C55 C56 F21 42.2(17) . . . . ?
C54 C55 C56 F22 -70.4(14) . . . . ?
C54 C55 C56 F23 -175.2(12) . . . . ?
C57 C58 C59 C60 -177.7(10) . . . . ?
C58 C59 C60 O20 5.7(17) . . . . ?
C58 C59 C60 C61 -174.6(9) . . . . ?
C59 C60 C61 F30 108.3(11) . . . . ?
C59 C60 C61 F31 -8.5(15) . . . . ?
C59 C60 C61 F32 -130.2(11) . . . . ?
C62 C63 C64 C65 176.6(10) . . . . ?
C63 C64 C65 O22 2.1(18) . . . . ?
C63 C64 C65 C66 -176.7(10) . . . . ?
C64 C65 C66 F24 118.3(11) . . . . ?
C64 C65 C66 F25 -120.6(11) . . . . ?
C64 C65 C66 F26 -0.9(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-12-23
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_n141225a
_audit_block_doi                 10.5517/cc1jbk3j
_database_code_depnum_ccdc_archive 'CCDC 1410317'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H58 F36 N8 O22 Tb2'
_chemical_formula_weight         2317.04

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   29.7640(16)
_cell_length_b                   12.6516(6)
_cell_length_c                   23.9061(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0370(10)
_cell_angle_gamma                90.00
_cell_volume                     8559.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4560
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48262
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.72
_diffrn_reflns_theta_max         25.01
_reflns_number_total             15082
_reflns_number_gt                12427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0276P)²+37.0219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15082
_refine_ls_number_parameters     1341
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.134
_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
Tb1 Tb 0.135934(8) 0.668560(18) 0.439470(10) 0.01797(7) Uani 1 1 d D . .
Tb2 Tb 0.351955(8) 0.16955(2) 0.252777(11) 0.02241(7) Uani 1 1 d . . .
O1 O 0.19237(11) 0.4643(3) 0.46040(16) 0.0236(8) Uani 1 1 d . A .
O2 O 0.20531(12) 0.6446(3) 0.52041(16) 0.0272(8) Uani 1 1 d . A .
O3 O 0.34102(16) 0.4889(4) 0.5059(2) 0.0593(14) Uani 1 1 d . A .
O4 O 0.10485(12) 0.5092(3) 0.46439(14) 0.0207(7) Uani 1 1 d . A .
O5 O 0.11734(14) 0.2119(3) 0.35773(18) 0.0348(10) Uani 1 1 d . A .
O6 O 0.19886(12) 0.6695(3) 0.39858(16) 0.0253(8) Uani 1 1 d . A .
O7 O 0.11303(12) 0.5615(3) 0.35438(14) 0.0205(8) Uani 1 1 d . A .
O8 O 0.1113(2) 0.7782(5) 0.3539(3) 0.0229(10) Uani 0.832(2) 1 d PD A 1
O9 O 0.1638(3) 0.8412(3) 0.4670(3) 0.025(2) Uani 0.832(2) 1 d PD A 1
F7 F 0.0937(2) 0.8492(5) 0.2431(4) 0.0409(15) Uani 0.832(2) 1 d PD A 1
F8 F 0.08897(19) 1.0078(3) 0.27073(18) 0.0514(13) Uani 0.832(2) 1 d PD A 1
F9 F 0.03737(13) 0.8933(4) 0.27569(18) 0.0489(12) Uani 0.832(2) 1 d PD A 1
F10 F 0.17418(18) 1.1148(3) 0.4614(2) 0.0662(17) Uani 0.832(2) 1 d PD A 1
F11 F 0.22940(15) 1.0088(5) 0.5026(2) 0.0507(13) Uani 0.832(2) 1 d PD A 1
F12 F 0.1689(2) 1.0199(4) 0.5318(2) 0.0714(16) Uani 0.832(2) 1 d PD A 1
C24 C 0.08275(19) 0.9074(4) 0.2829(2) 0.0236(14) Uani 0.832(2) 1 d PD A 1
C25 C 0.1124(2) 0.8755(4) 0.3452(2) 0.0215(14) Uani 0.832(2) 1 d PD A 1
C26 C 0.1340(2) 0.9540(4) 0.3851(2) 0.0219(13) Uani 0.832(2) 1 d PD A 1
H26 H 0.1319 1.0256 0.3725 0.026 Uiso 0.832(2) 1 calc PR A 1
C27 C 0.1585(2) 0.9292(4) 0.4425(2) 0.0221(14) Uani 0.832(2) 1 d PD A 1
C28 C 0.1833(2) 1.0184(4) 0.4845(3) 0.0320(19) Uani 0.832(2) 1 d PD A 1
O10 O 0.1220(3) 0.7103(4) 0.5301(3) 0.0240(10) Uani 0.832(2) 1 d PD A 1
O11 O 0.05626(16) 0.7266(4) 0.4189(2) 0.0244(16) Uani 0.832(2) 1 d PD A 1
F13 F 0.1089(2) 0.9295(3) 0.6086(2) 0.083(2) Uani 0.832(2) 1 d PD A 1
F14 F 0.09411(19) 0.7741(4) 0.6353(2) 0.0646(15) Uani 0.832(2) 1 d PD A 1
F15 F 0.16207(16) 0.8102(4) 0.6295(2) 0.0644(15) Uani 0.832(2) 1 d PD A 1
F16 F -0.0342(2) 0.8709(9) 0.4316(3) 0.183(6) Uani 0.832(2) 1 d PD A 1
F17 F -0.0261(2) 0.7961(5) 0.3564(3) 0.121(3) Uani 0.832(2) 1 d PD A 1
F18 F 0.00525(19) 0.9405(4) 0.3818(3) 0.090(2) Uani 0.832(2) 1 d PD A 1
C29 C 0.1162(2) 0.8268(5) 0.6035(2) 0.0404(19) Uani 0.832(2) 1 d PD A 1
C30 C 0.0995(2) 0.7876(5) 0.5400(3) 0.0284(17) Uani 0.832(2) 1 d PD A 1
C31 C 0.0621(2) 0.8391(5) 0.5003(2) 0.0323(16) Uani 0.832(2) 1 d PD A 1
H31 H 0.0500 0.9019 0.5121 0.039 Uiso 0.832(2) 1 calc PR A 1
C32 C 0.0418(2) 0.8011(5) 0.4438(3) 0.0276(15) Uani 0.832(2) 1 d PD A 1
C33 C -0.00413(18) 0.8517(5) 0.4049(3) 0.0323(17) Uani 0.832(2) 1 d PD A 1
O8' O 0.1159(10) 0.783(3) 0.3547(13) 0.0229(10) Uani 0.168(2) 1 d PD A 2
O9' O 0.0595(8) 0.741(2) 0.4262(15) 0.025(2) Uani 0.168(2) 1 d PD A 2
F7' F 0.0956(11) 0.866(3) 0.2398(18) 0.0409(15) Uani 0.168(2) 1 d PD A 2
F8' F 0.1320(6) 0.9797(15) 0.3044(8) 0.0514(13) Uani 0.168(2) 1 d PD A 2
F9' F 0.0574(6) 0.9925(19) 0.2637(9) 0.0489(12) Uani 0.168(2) 1 d PD A 2
F10' F 0.0138(8) 0.8677(14) 0.4835(7) 0.0662(17) Uani 0.168(2) 1 d PD A 2
F11' F -0.0341(8) 0.7924(14) 0.4084(10) 0.0507(13) Uani 0.168(2) 1 d PD A 2
F12' F -0.0195(10) 0.9573(12) 0.4066(8) 0.0714(16) Uani 0.168(2) 1 d PD A 2
F13' F 0.0797(10) 0.8907(14) 0.6095(12) 0.083(2) Uani 0.168(2) 1 d PD A 2
C24' C 0.0924(6) 0.9216(14) 0.2860(8) 0.0236(14) Uani 0.168(2) 1 d PD A 2
C25' C 0.0867(10) 0.855(2) 0.3368(13) 0.034(9) Uani 0.168(2) 1 d PDU A 2
C26' C 0.0484(7) 0.8770(16) 0.3562(10) 0.0219(13) Uani 0.168(2) 1 d PD A 2
H26' H 0.0293 0.9363 0.3400 0.026 Uiso 0.168(2) 1 calc PR A 2
C27' C 0.0365(7) 0.8171(15) 0.3979(10) 0.0221(14) Uani 0.168(2) 1 d PD A 2
C28' C 0.0005(5) 0.8639(13) 0.4250(8) 0.0320(19) Uani 0.168(2) 1 d PD A 2
O10' O 0.1204(17) 0.7219(14) 0.5269(13) 0.0240(10) Uani 0.168(2) 1 d PD A 2
O11' O 0.160(2) 0.8482(16) 0.4577(16) 0.021(11) Uani 0.168(2) 1 d PDU A 2
F14' F 0.0744(8) 0.7220(15) 0.6059(10) 0.0646(15) Uani 0.168(2) 1 d PD A 2
F15' F 0.1398(7) 0.7958(19) 0.6539(10) 0.0644(15) Uani 0.168(2) 1 d PD A 2
F16' F 0.1627(11) 1.110(3) 0.5111(11) 0.183(6) Uani 0.168(2) 1 d PD A 2
F17' F 0.2206(12) 1.010(4) 0.5110(13) 0.121(3) Uani 0.168(2) 1 d PD A 2
F18' F 0.1700(10) 1.057(2) 0.4296(8) 0.090(2) Uani 0.168(2) 1 d PD A 2
C29' C 0.1029(7) 0.8024(13) 0.6054(7) 0.0404(19) Uani 0.168(2) 1 d PD A 2
C30' C 0.1187(12) 0.8092(14) 0.5501(12) 0.0284(17) Uani 0.168(2) 1 d PD A 2
C31' C 0.1420(11) 0.9002(12) 0.5427(10) 0.0323(16) Uani 0.168(2) 1 d PD A 2
H31' H 0.1485 0.9532 0.5722 0.039 Uiso 0.168(2) 1 calc PR A 2
C32' C 0.1563(10) 0.9161(12) 0.4935(10) 0.0276(15) Uani 0.168(2) 1 d PD A 2
C33' C 0.1746(10) 1.0258(11) 0.4844(9) 0.0323(17) Uani 0.168(2) 1 d PD A 2
O12 O 0.30472(12) 0.1549(3) 0.12507(15) 0.0248(8) Uani 1 1 d . . .
O13 O 0.28249(12) 0.0622(3) 0.21526(15) 0.0232(8) Uani 1 1 d . . .
O14 O 0.15554(13) 0.1856(3) 0.06422(16) 0.0298(9) Uani 1 1 d . . .
O15 O 0.39270(12) 0.1014(3) 0.19134(16) 0.0290(9) Uani 1 1 d . . .
O16 O 0.3842(3) 0.2768(7) 0.0211(4) 0.129(3) Uani 1 1 d U . .
O17 O 0.36836(12) -0.0137(3) 0.27313(16) 0.0268(8) Uani 1 1 d . . .
O18 O 0.32917(14) 0.1292(3) 0.33541(17) 0.0318(9) Uani 1 1 d . . .
O19 O 0.28492(13) 0.2827(3) 0.22052(16) 0.0277(9) Uani 1 1 d . . .
O20 O 0.37254(14) 0.3195(3) 0.20309(17) 0.0337(9) Uani 1 1 d . . .
O21 O 0.36602(13) 0.3220(3) 0.31471(17) 0.0291(9) Uani 1 1 d . . .
O22 O 0.42931(13) 0.1614(3) 0.31887(17) 0.0311(9) Uani 1 1 d . . .
F1 F 0.28100(14) 0.6370(4) 0.3646(2) 0.0784(15) Uani 1 1 d . . .
F2 F 0.24128(15) 0.6975(4) 0.27926(19) 0.0712(14) Uani 1 1 d . . .
F3 F 0.25394(14) 0.7930(3) 0.35489(19) 0.0592(11) Uani 1 1 d . . .
F4 F 0.05129(15) 0.5436(3) 0.23858(19) 0.0724(14) Uani 1 1 d . . .
F5 F 0.10899(16) 0.4856(4) 0.21282(16) 0.0684(13) Uani 1 1 d . . .
F6 F 0.08462(16) 0.4019(3) 0.27493(15) 0.0540(11) Uani 1 1 d . . .
F19 F 0.40438(16) -0.2024(3) 0.2747(3) 0.0818(17) Uani 1 1 d . . .
F20 F 0.39194(17) -0.2398(3) 0.3549(2) 0.0761(15) Uani 1 1 d . . .
F21 F 0.33596(13) -0.2442(3) 0.27412(17) 0.0484(10) Uani 1 1 d . . .
F22 F 0.2592(3) 0.0046(7) 0.3920(3) 0.102(3) Uani 0.628(6) 1 d PD B 1
F23 F 0.2881(3) 0.1538(5) 0.4161(4) 0.054(2) Uani 0.628(6) 1 d PD B 1
F24 F 0.3248(3) 0.0186(6) 0.4626(3) 0.062(3) Uani 0.628(6) 1 d PD B 1
F22' F 0.3435(4) 0.1270(11) 0.4507(5) 0.102(3) Uani 0.372(6) 1 d PD B 2
F23' F 0.2705(3) 0.1197(10) 0.4070(8) 0.054(2) Uani 0.372(6) 1 d PD B 2
F24' F 0.3106(6) -0.0199(9) 0.4476(6) 0.062(3) Uani 0.372(6) 1 d PD B 2
F25 F 0.19724(13) 0.3708(3) 0.16452(19) 0.0554(11) Uani 1 1 d . . .
F26 F 0.22330(14) 0.4113(3) 0.25628(19) 0.0584(11) Uani 1 1 d . . .
F27 F 0.22598(15) 0.5247(3) 0.1909(2) 0.0661(13) Uani 1 1 d . . .
F28 F 0.3921(2) 0.4679(5) 0.1251(2) 0.099(2) Uani 1 1 d . . .
F29 F 0.43153(13) 0.4866(3) 0.21456(19) 0.0639(12) Uani 1 1 d . . .
F30 F 0.37414(16) 0.5901(3) 0.1757(2) 0.0795(16) Uani 1 1 d . . .
F31 F 0.35286(17) 0.4775(4) 0.3859(3) 0.097(2) Uani 1 1 d . . .
F32 F 0.3872(2) 0.5377(3) 0.3269(2) 0.0871(17) Uani 1 1 d . . .
F33 F 0.42589(15) 0.5111(3) 0.41567(18) 0.0612(12) Uani 1 1 d . . .
F34 F 0.52898(14) 0.2228(4) 0.4365(2) 0.0742(14) Uani 1 1 d . . .
F35 F 0.52796(15) 0.1569(5) 0.3557(2) 0.101(2) Uani 1 1 d . . .
F36 F 0.49872(18) 0.0736(4) 0.4113(3) 0.114(2) Uani 1 1 d . . .
N1 N 0.24937(15) 0.6261(4) 0.5254(2) 0.0277(11) Uani 1 1 d . . .
N2 N 0.31375(16) 0.5546(4) 0.5181(2) 0.0374(12) Uani 1 1 d . . .
N3 N 0.09552(14) 0.4184(3) 0.43734(18) 0.0181(9) Uani 1 1 d . . .
N4 N 0.10063(15) 0.2766(3) 0.38719(19) 0.0219(9) Uani 1 1 d . . .
N5 N 0.23953(15) 0.0828(3) 0.18325(18) 0.0214(9) Uani 1 1 d . . .
N6 N 0.17899(15) 0.1406(3) 0.11185(19) 0.0239(10) Uani 1 1 d . C .
N7 N 0.40439(16) 0.1449(4) 0.1480(2) 0.0323(11) Uani 1 1 d . . .
N8 N 0.40115(19) 0.2350(5) 0.0698(2) 0.0543(17) Uani 1 1 d . . .
C1 C 0.23875(18) 0.4691(4) 0.4620(3) 0.0274(13) Uani 1 1 d . . .
C2 C 0.2482(2) 0.3947(4) 0.4266(3) 0.0329(14) Uani 1 1 d . A .
H2 H 0.2776 0.3823 0.4200 0.039 Uiso 1 1 calc R . .
C3 C 0.20570(19) 0.3392(4) 0.4013(3) 0.0292(12) Uani 1 1 d . . .
H3 H 0.2011 0.2818 0.3745 0.035 Uiso 1 1 calc R A .
C4 C 0.17277(18) 0.3831(4) 0.4224(2) 0.0224(11) Uani 1 1 d . A .
C5 C 0.26632(19) 0.5480(4) 0.5006(3) 0.0295(13) Uani 1 1 d . A .
C6 C 0.2880(2) 0.6866(5) 0.5692(3) 0.0366(15) Uani 1 1 d . A .
C7 C 0.2894(3) 0.6424(6) 0.6295(3) 0.059(2) Uani 1 1 d . . .
H7A H 0.2583 0.6508 0.6350 0.089 Uiso 1 1 calc R A .
H7B H 0.3131 0.6810 0.6605 0.089 Uiso 1 1 calc R . .
H7C H 0.2978 0.5673 0.6316 0.089 Uiso 1 1 calc R . .
C8 C 0.2755(2) 0.8026(5) 0.5643(4) 0.0534(19) Uani 1 1 d . . .
H8A H 0.2676 0.8249 0.5231 0.080 Uiso 1 1 calc R A .
H8B H 0.3026 0.8438 0.5882 0.080 Uiso 1 1 calc R . .
H8C H 0.2483 0.8146 0.5784 0.080 Uiso 1 1 calc R . .
C9 C 0.3309(2) 0.6561(5) 0.5502(3) 0.0445(17) Uani 1 1 d . A .
C10 C 0.3404(3) 0.7295(6) 0.5042(4) 0.063(2) Uani 1 1 d . . .
H10A H 0.3624 0.6951 0.4868 0.094 Uiso 1 1 calc R A .
H10B H 0.3542 0.7957 0.5231 0.094 Uiso 1 1 calc R . .
H10C H 0.3106 0.7445 0.4734 0.094 Uiso 1 1 calc R . .
C11 C 0.3764(2) 0.6365(6) 0.5997(4) 0.065(2) Uani 1 1 d . . .
H11A H 0.3716 0.5784 0.6245 0.097 Uiso 1 1 calc R A .
H11B H 0.3853 0.7006 0.6236 0.097 Uiso 1 1 calc R . .
H11C H 0.4015 0.6177 0.5831 0.097 Uiso 1 1 calc R . .
C12 C 0.12422(17) 0.3617(4) 0.4168(2) 0.0193(11) Uani 1 1 d . A .
C13 C 0.04613(18) 0.3748(4) 0.4206(2) 0.0228(11) Uani 1 1 d . A .
C14 C 0.0299(2) 0.3741(5) 0.4750(3) 0.0341(14) Uani 1 1 d . . .
H14A H 0.0524 0.3336 0.5063 0.051 Uiso 1 1 calc R A .
H14B H -0.0014 0.3414 0.4654 0.051 Uiso 1 1 calc R . .
H14C H 0.0283 0.4468 0.4883 0.051 Uiso 1 1 calc R . .
C15 C 0.01501(19) 0.4479(4) 0.3742(3) 0.0323(13) Uani 1 1 d . . .
H15A H 0.0163 0.5194 0.3903 0.048 Uiso 1 1 calc R A .
H15B H -0.0177 0.4223 0.3625 0.048 Uiso 1 1 calc R . .
H15C H 0.0263 0.4491 0.3397 0.048 Uiso 1 1 calc R . .
C16 C 0.05392(18) 0.2625(4) 0.3973(2) 0.0263(12) Uani 1 1 d . A .
C17 C 0.0177(2) 0.2283(5) 0.3399(3) 0.0438(17) Uani 1 1 d . . .
H17A H 0.0163 0.2809 0.3093 0.066 Uiso 1 1 calc R A .
H17B H -0.0134 0.2222 0.3456 0.066 Uiso 1 1 calc R . .
H17C H 0.0268 0.1596 0.3278 0.066 Uiso 1 1 calc R . .
C18 C 0.0609(2) 0.1747(5) 0.4436(3) 0.0410(15) Uani 1 1 d . . .
H18A H 0.0704 0.1093 0.4285 0.061 Uiso 1 1 calc R A .
H18B H 0.0312 0.1629 0.4523 0.061 Uiso 1 1 calc R . .
H18C H 0.0855 0.1959 0.4797 0.061 Uiso 1 1 calc R . .
C19 C 0.2439(2) 0.6952(5) 0.3355(3) 0.0406(16) Uani 1 1 d . A .
C20 C 0.19918(18) 0.6548(4) 0.3467(2) 0.0253(12) Uani 1 1 d . . .
C21 C 0.16567(19) 0.6061(4) 0.3009(2) 0.0266(12) Uani 1 1 d . A .
H21 H 0.1699 0.6043 0.2631 0.032 Uiso 1 1 calc R . .
C22 C 0.12593(19) 0.5599(4) 0.3088(2) 0.0239(12) Uani 1 1 d . . .
C23 C 0.0926(2) 0.4975(5) 0.2578(2) 0.0316(13) Uani 1 1 d . A .
C34 C 0.3257(2) 0.2067(4) 0.0890(2) 0.0288(13) Uani 1 1 d . . .
C35 C 0.2934(2) 0.2597(5) 0.0469(3) 0.0372(15) Uani 1 1 d . . .
H35 H 0.2992 0.3025 0.0173 0.045 Uiso 1 1 calc R . .
C36 C 0.2493(2) 0.2404(4) 0.0545(2) 0.0300(13) Uani 1 1 d . . .
H36 H 0.2196 0.2665 0.0307 0.036 Uiso 1 1 calc R . .
C37 C 0.25722(17) 0.1777(4) 0.1022(2) 0.0228(11) Uani 1 1 d . . .
C38 C 0.22676(18) 0.1336(4) 0.1323(2) 0.0219(11) Uani 1 1 d . . .
C39 C 0.15624(17) 0.0801(4) 0.1494(2) 0.0267(12) Uani 1 1 d D . .
C42 C 0.19841(19) 0.0574(4) 0.2048(2) 0.0322(13) Uani 1 1 d D C .
C40 C 0.1148(2) 0.1414(6) 0.1573(3) 0.0411(18) Uani 0.880(6) 1 d PD C 1
H40A H 0.1258 0.2100 0.1753 0.062 Uiso 0.880(6) 1 calc PR C 1
H40B H 0.1007 0.1013 0.1827 0.062 Uiso 0.880(6) 1 calc PR C 1
H40C H 0.0911 0.1523 0.1188 0.062 Uiso 0.880(6) 1 calc PR C 1
C41 C 0.1384(2) -0.0223(5) 0.1136(3) 0.0350(17) Uani 0.880(6) 1 d PD C 1
H41A H 0.1153 -0.0039 0.0757 0.052 Uiso 0.880(6) 1 calc PR C 1
H41B H 0.1234 -0.0682 0.1357 0.052 Uiso 0.880(6) 1 calc PR C 1
H41C H 0.1651 -0.0594 0.1068 0.052 Uiso 0.880(6) 1 calc PR C 1
C43 C 0.2014(2) 0.1398(5) 0.2544(3) 0.0367(17) Uani 0.880(6) 1 d PD C 1
H43A H 0.2326 0.1357 0.2841 0.055 Uiso 0.880(6) 1 calc PR C 1
H43B H 0.1770 0.1245 0.2729 0.055 Uiso 0.880(6) 1 calc PR C 1
H43C H 0.1966 0.2111 0.2375 0.055 Uiso 0.880(6) 1 calc PR C 1
C44 C 0.2041(2) -0.0527(5) 0.2301(3) 0.0362(17) Uani 0.880(6) 1 d PD C 1
H44A H 0.2036 -0.1039 0.1992 0.054 Uiso 0.880(6) 1 calc PR C 1
H44B H 0.1780 -0.0679 0.2459 0.054 Uiso 0.880(6) 1 calc PR C 1
H44C H 0.2342 -0.0579 0.2617 0.054 Uiso 0.880(6) 1 calc PR C 1
C40' C 0.1440(16) 0.178(3) 0.181(2) 0.0411(18) Uani 0.120(6) 1 d PD C 2
H40D H 0.1732 0.2102 0.2062 0.062 Uiso 0.120(6) 1 calc PR C 2
H40E H 0.1246 0.1552 0.2057 0.062 Uiso 0.120(6) 1 calc PR C 2
H40F H 0.1263 0.2291 0.1520 0.062 Uiso 0.120(6) 1 calc PR C 2
C41' C 0.1109(10) 0.019(3) 0.1174(19) 0.0350(17) Uani 0.120(6) 1 d PD C 2
H41D H 0.0837 0.0672 0.1093 0.052 Uiso 0.120(6) 1 calc PR C 2
H41E H 0.1067 -0.0391 0.1423 0.052 Uiso 0.120(6) 1 calc PR C 2
H41F H 0.1133 -0.0089 0.0803 0.052 Uiso 0.120(6) 1 calc PR C 2
C43' C 0.2098(18) 0.055(3) 0.2718(6) 0.0367(17) Uani 0.120(6) 1 d PD C 2
H43D H 0.2313 -0.0035 0.2881 0.055 Uiso 0.120(6) 1 calc PR C 2
H43E H 0.1805 0.0461 0.2819 0.055 Uiso 0.120(6) 1 calc PR C 2
H43F H 0.2248 0.1221 0.2884 0.055 Uiso 0.120(6) 1 calc PR C 2
C44' C 0.1977(17) -0.0584(15) 0.1819(16) 0.0362(17) Uani 0.120(6) 1 d PD C 2
H44D H 0.2012 -0.0577 0.1425 0.054 Uiso 0.120(6) 1 calc PR C 2
H44E H 0.1676 -0.0919 0.1802 0.054 Uiso 0.120(6) 1 calc PR C 2
H44F H 0.2238 -0.0983 0.2087 0.054 Uiso 0.120(6) 1 calc PR C 2
C45 C 0.3759(2) 0.1936(5) 0.1024(2) 0.0333(14) Uani 1 1 d . . .
C46 C 0.4504(2) 0.1971(7) 0.0884(3) 0.054(2) Uani 1 1 d . . .
C47 C 0.4523(3) 0.1112(8) 0.0446(3) 0.076(3) Uani 1 1 d . . .
H47A H 0.4306 0.0540 0.0464 0.115 Uiso 1 1 calc R . .
H47B H 0.4845 0.0833 0.0545 0.115 Uiso 1 1 calc R . .
H47C H 0.4429 0.1409 0.0048 0.115 Uiso 1 1 calc R . .
C48 C 0.4833(3) 0.2876(8) 0.0853(4) 0.084(3) Uani 1 1 d . . .
H48A H 0.4761 0.3114 0.0445 0.126 Uiso 1 1 calc R . .
H48B H 0.5161 0.2633 0.0997 0.126 Uiso 1 1 calc R . .
H48C H 0.4788 0.3463 0.1098 0.126 Uiso 1 1 calc R . .
C49 C 0.4557(2) 0.1552(6) 0.1517(3) 0.0412(16) Uani 1 1 d . . .
C50 C 0.4793(2) 0.0483(7) 0.1671(3) 0.061(2) Uani 1 1 d . . .
H50A H 0.4765 0.0245 0.2049 0.091 Uiso 1 1 calc R . .
H50B H 0.5127 0.0543 0.1699 0.091 Uiso 1 1 calc R . .
H50C H 0.4638 -0.0029 0.1364 0.091 Uiso 1 1 calc R . .
C51 C 0.4774(2) 0.2343(7) 0.2010(3) 0.064(2) Uani 1 1 d . . .
H51A H 0.4606 0.3018 0.1918 0.096 Uiso 1 1 calc R . .
H51B H 0.5108 0.2449 0.2045 0.096 Uiso 1 1 calc R . .
H51C H 0.4748 0.2068 0.2382 0.096 Uiso 1 1 calc R . .
C52 C 0.3742(2) -0.1913(4) 0.3036(3) 0.0363(15) Uani 1 1 d . . .
C53 C 0.36210(18) -0.0749(4) 0.3109(3) 0.0278(13) Uani 1 1 d . . .
C54 C 0.3438(2) -0.0523(5) 0.3562(3) 0.0363(14) Uani 1 1 d . . .
H54 H 0.3420 -0.1072 0.3825 0.044 Uiso 1 1 calc R . .
C55 C 0.3282(2) 0.0476(5) 0.3642(3) 0.0373(15) Uani 1 1 d . B .
C56 C 0.3051(3) 0.0600(5) 0.4116(3) 0.076(3) Uani 1 1 d D . .
C57 C 0.2312(2) 0.4222(5) 0.2049(3) 0.0441(17) Uani 1 1 d . . .
C58 C 0.2801(2) 0.3788(4) 0.2073(3) 0.0324(14) Uani 1 1 d . . .
C59 C 0.3122(2) 0.4465(5) 0.1950(3) 0.0365(15) Uani 1 1 d . . .
H59 H 0.3043 0.5189 0.1873 0.044 Uiso 1 1 calc R . .
C60 C 0.3560(2) 0.4106(5) 0.1936(2) 0.0336(14) Uani 1 1 d . . .
C61 C 0.3887(3) 0.4900(6) 0.1771(3) 0.0499(18) Uani 1 1 d . . .
C62 C 0.3910(2) 0.4718(5) 0.3713(3) 0.0382(15) Uani 1 1 d . . .
C63 C 0.3999(2) 0.3603(4) 0.3535(2) 0.0276(13) Uani 1 1 d . . .
C64 C 0.4440(2) 0.3147(5) 0.3789(3) 0.0332(13) Uani 1 1 d . . .
H64 H 0.4671 0.3510 0.4094 0.040 Uiso 1 1 calc R . .
C65 C 0.45445(19) 0.2169(4) 0.3602(2) 0.0290(13) Uani 1 1 d . . .
C66 C 0.5030(2) 0.1678(6) 0.3910(3) 0.0471(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
Tb1 O9 2.357(4) . ?
Tb1 O7 2.362(3) . ?
Tb1 O6 2.366(3) . ?
Tb1 O4 2.370(3) . ?
Tb1 O2 2.372(3) . ?
Tb1 O10' 2.374(9) . ?
Tb1 O11' 2.380(10) . ?
Tb1 O11 2.384(4) . ?
Tb1 O9' 2.384(10) . ?
Tb1 O10 2.389(4) . ?
Tb1 O8 2.391(4) . ?
Tb1 O8' 2.409(9) . ?
Tb2 O18 2.335(4) . ?
Tb2 O15 2.339(4) . ?
Tb2 O22 2.357(4) . ?
Tb2 O19 2.381(4) . ?
Tb2 O21 2.388(4) . ?
Tb2 O17 2.388(4) . ?
Tb2 O13 2.403(3) . ?
Tb2 O20 2.415(4) . ?
O1 C1 1.370(6) . ?
O1 C4 1.376(6) . ?
O2 N1 1.301(5) . ?
O3 N2 1.258(7) . ?
O4 N3 1.305(5) . ?
O5 N4 1.277(5) . ?
O6 C20 1.258(6) . ?
O7 C22 1.262(6) . ?
O8 C25 1.250(7) . ?
O9 C27 1.245(6) . ?
F7 C24 1.322(6) . ?
F8 C24 1.329(6) . ?
F9 C24 1.320(6) . ?
F10 C28 1.332(6) . ?
F11 C28 1.310(6) . ?
F12 C28 1.329(7) . ?
C24 C25 1.533(6) . ?
C25 C26 1.389(6) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.538(6) . ?
O10 C30 1.248(7) . ?
O11 C32 1.259(6) . ?
F13 C29 1.329(6) . ?
F14 C29 1.331(7) . ?
F15 C29 1.329(7) . ?
F16 C33 1.275(6) . ?
F17 C33 1.340(7) . ?
F18 C33 1.319(6) . ?
C29 C30 1.526(7) . ?
C30 C31 1.382(7) . ?
C31 C32 1.383(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.536(6) . ?
O8' C25' 1.247(9) . ?
O9' C27' 1.247(9) . ?
F7' C24' 1.335(10) . ?
F8' C24' 1.341(10) . ?
F9' C24' 1.354(10) . ?
F10' C28' 1.330(10) . ?
F11' C28' 1.335(10) . ?
F12' C28' 1.334(10) . ?
F13' C29' 1.333(10) . ?
C24' C25' 1.528(9) . ?
C25' C26' 1.382(9) . ?
C26' C27' 1.383(9) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.534(9) . ?
O10' C30' 1.244(10) . ?
O11' C32' 1.239(9) . ?
F14' C29' 1.328(10) . ?
F15' C29' 1.329(10) . ?
F16' C33' 1.340(10) . ?
F17' C33' 1.334(10) . ?
F18' C33' 1.336(10) . ?
C29' C30' 1.535(10) . ?
C30' C31' 1.385(10) . ?
C31' C32' 1.382(9) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.531(9) . ?
O12 C34 1.377(6) . ?
O12 C37 1.379(6) . ?
O13 N5 1.297(5) . ?
O14 N6 1.271(5) . ?
O15 N7 1.311(6) . ?
O16 N8 1.235(9) . ?
O17 C53 1.246(7) . ?
O18 C55 1.246(7) . ?
O19 C58 1.254(6) . ?
O20 C60 1.248(7) . ?
O21 C63 1.238(6) . ?
O22 C65 1.254(7) . ?
F1 C19 1.329(7) . ?
F2 C19 1.322(8) . ?
F3 C19 1.323(8) . ?
F4 C23 1.309(7) . ?
F5 C23 1.319(7) . ?
F6 C23 1.322(6) . ?
F19 C52 1.300(7) . ?
F20 C52 1.326(7) . ?
F21 C52 1.319(7) . ?
F22 C56 1.478(8) . ?
F23 C56 1.308(8) . ?
F24 C56 1.290(7) . ?
F22' C56 1.496(8) . ?
F23' C56 1.255(9) . ?
F24' C56 1.305(9) . ?
F25 C57 1.330(7) . ?
F26 C57 1.328(8) . ?
F27 C57 1.335(7) . ?
F28 C61 1.308(8) . ?
F29 C61 1.311(8) . ?
F30 C61 1.335(8) . ?
F31 C62 1.289(7) . ?
F32 C62 1.327(8) . ?
F33 C62 1.329(7) . ?
F34 C66 1.321(7) . ?
F35 C66 1.292(8) . ?
F36 C66 1.307(9) . ?
N1 C5 1.330(7) . ?
N1 C6 1.503(7) . ?
N2 C5 1.345(7) . ?
N2 C9 1.501(8) . ?
N3 C12 1.321(6) . ?
N3 C13 1.504(6) . ?
N4 C12 1.359(6) . ?
N4 C16 1.494(7) . ?
N5 C38 1.324(7) . ?
N5 C42 1.502(7) . ?
N6 C38 1.356(6) . ?
N6 C39 1.492(7) . ?
N7 C45 1.310(7) . ?
N7 C49 1.506(7) . ?
N8 C45 1.345(7) . ?
N8 C46 1.475(9) . ?
C1 C2 1.353(8) . ?
C1 C5 1.432(8) . ?
C2 C3 1.408(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(7) . ?
C3 H3 0.9500 . ?
C4 C12 1.435(7) . ?
C6 C8 1.510(9) . ?
C6 C9 1.529(9) . ?
C6 C7 1.536(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.517(9) . ?
C9 C10 1.531(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C15 1.519(7) . ?
C13 C14 1.521(7) . ?
C13 C16 1.570(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.522(8) . ?
C16 C18 1.537(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.526(8) . ?
C20 C21 1.377(8) . ?
C21 C22 1.384(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.531(8) . ?
C34 C35 1.337(8) . ?
C34 C45 1.438(8) . ?
C35 C36 1.400(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.348(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.434(7) . ?
C39 C40 1.518(6) . ?
C39 C41' 1.536(10) . ?
C39 C42 1.543(7) . ?
C39 C40' 1.552(10) . ?
C39 C41 1.553(6) . ?
C42 C44 1.507(6) . ?
C42 C43' 1.533(10) . ?
C42 C44' 1.561(10) . ?
C42 C43 1.563(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C46 C47 1.521(11) . ?
C46 C48 1.521(10) . ?
C46 C49 1.567(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.515(10) . ?
C49 C51 1.528(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.538(8) . ?
C53 C54 1.383(8) . ?
C54 C55 1.381(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.502(9) . ?
C57 C58 1.541(9) . ?
C58 C59 1.382(8) . ?
C59 C60 1.388(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.535(9) . ?
C62 C63 1.521(8) . ?
C63 C64 1.389(8) . ?
C64 C65 1.385(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.535(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Tb1 O7 139.03(17) . . ?
O9 Tb1 O6 81.7(2) . . ?
O7 Tb1 O6 72.62(12) . . ?
O9 Tb1 O4 148.11(17) . . ?
O7 Tb1 O4 72.40(11) . . ?
O6 Tb1 O4 121.90(12) . . ?
O9 Tb1 O2 75.5(2) . . ?
O7 Tb1 O2 125.13(12) . . ?
O6 Tb1 O2 74.76(12) . . ?
O4 Tb1 O2 89.71(12) . . ?
O9 Tb1 O10' 68.8(4) . . ?
O7 Tb1 O10' 146.9(8) . . ?
O6 Tb1 O10' 139.2(10) . . ?
O4 Tb1 O10' 79.8(3) . . ?
O2 Tb1 O10' 71.1(12) . . ?
O9 Tb1 O11' 5.7(13) . . ?
O7 Tb1 O11' 134.1(7) . . ?
O6 Tb1 O11' 81.0(8) . . ?
O4 Tb1 O11' 152.0(3) . . ?
O2 Tb1 O11' 80.7(14) . . ?
O10' Tb1 O11' 72.2(4) . . ?
O9 Tb1 O11 90.7(3) . . ?
O7 Tb1 O11 89.77(16) . . ?
O6 Tb1 O11 141.06(14) . . ?
O4 Tb1 O11 82.71(15) . . ?
O2 Tb1 O11 140.05(16) . . ?
O10' Tb1 O11 68.9(13) . . ?
O11' Tb1 O11 87.9(14) . . ?
O9 Tb1 O9' 85.3(10) . . ?
O7 Tb1 O9' 95.6(11) . . ?
O6 Tb1 O9' 142.1(4) . . ?
O4 Tb1 O9' 86.0(6) . . ?
O2 Tb1 O9' 135.4(9) . . ?
O10' Tb1 O9' 64.4(14) . . ?
O11' Tb1 O9' 82.7(16) . . ?
O11 Tb1 O9' 6.1(12) . . ?
O9 Tb1 O10 71.71(19) . . ?
O7 Tb1 O10 145.43(18) . . ?
O6 Tb1 O10 139.1(2) . . ?
O4 Tb1 O10 76.65(14) . . ?
O2 Tb1 O10 68.9(2) . . ?
O10' Tb1 O10 4.0(9) . . ?
O11' Tb1 O10 75.4(4) . . ?
O11 Tb1 O10 71.2(2) . . ?
O9' Tb1 O10 66.9(9) . . ?
O9 Tb1 O8 71.9(2) . . ?
O7 Tb1 O8 70.5(2) . . ?
O6 Tb1 O8 73.49(15) . . ?
O4 Tb1 O8 132.0(2) . . ?
O2 Tb1 O8 137.0(2) . . ?
O10' Tb1 O8 119.8(9) . . ?
O11' Tb1 O8 66.3(11) . . ?
O11 Tb1 O8 67.88(16) . . ?
O9' Tb1 O8 68.6(4) . . ?
O10 Tb1 O8 123.7(2) . . ?
O9 Tb1 O8' 69.7(12) . . ?
O7 Tb1 O8' 71.9(11) . . ?
O6 Tb1 O8' 70.8(4) . . ?
O4 Tb1 O8' 135.0(11) . . ?
O2 Tb1 O8' 133.6(9) . . ?
O10' Tb1 O8' 120.3(11) . . ?
O11' Tb1 O8' 64.1(14) . . ?
O11 Tb1 O8' 70.8(5) . . ?
O9' Tb1 O8' 71.3(4) . . ?
O10 Tb1 O8' 124.3(7) . . ?
O8 Tb1 O8' 3.4(10) . . ?
O18 Tb2 O15 142.49(13) . . ?
O18 Tb2 O22 84.41(14) . . ?
O15 Tb2 O22 79.40(13) . . ?
O18 Tb2 O19 88.38(13) . . ?
O15 Tb2 O19 124.28(13) . . ?
O22 Tb2 O19 142.20(12) . . ?
O18 Tb2 O21 72.14(13) . . ?
O15 Tb2 O21 131.40(13) . . ?
O22 Tb2 O21 70.88(12) . . ?
O19 Tb2 O21 71.58(12) . . ?
O18 Tb2 O17 73.14(13) . . ?
O15 Tb2 O17 69.96(13) . . ?
O22 Tb2 O17 74.05(12) . . ?
O19 Tb2 O17 138.36(12) . . ?
O21 Tb2 O17 132.23(12) . . ?
O18 Tb2 O13 75.54(13) . . ?
O15 Tb2 O13 96.37(12) . . ?
O22 Tb2 O13 140.74(12) . . ?
O19 Tb2 O13 71.39(12) . . ?
O21 Tb2 O13 130.78(12) . . ?
O17 Tb2 O13 68.00(12) . . ?
O18 Tb2 O20 140.55(13) . . ?
O15 Tb2 O20 73.78(14) . . ?
O22 Tb2 O20 91.16(13) . . ?
O19 Tb2 O20 71.55(13) . . ?
O21 Tb2 O20 69.41(13) . . ?
O17 Tb2 O20 142.70(13) . . ?
O13 Tb2 O20 125.46(12) . . ?
C1 O1 C4 105.6(4) . . ?
N1 O2 Tb1 134.1(3) . . ?
N3 O4 Tb1 131.6(3) . . ?
C20 O6 Tb1 131.0(3) . . ?
C22 O7 Tb1 132.0(3) . . ?
C25 O8 Tb1 134.2(5) . . ?
C27 O9 Tb1 135.7(5) . . ?
F9 C24 F7 107.6(5) . . ?
F9 C24 F8 107.9(5) . . ?
F7 C24 F8 107.0(5) . . ?
F9 C24 C25 110.4(5) . . ?
F7 C24 C25 110.9(6) . . ?
F8 C24 C25 112.8(5) . . ?
O8 C25 C26 128.4(6) . . ?
O8 C25 C24 112.6(5) . . ?
C26 C25 C24 118.9(4) . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O9 C27 C26 128.5(5) . . ?
O9 C27 C28 112.6(5) . . ?
C26 C27 C28 118.8(4) . . ?
F11 C28 F12 107.5(5) . . ?
F11 C28 F10 106.3(5) . . ?
F12 C28 F10 105.1(5) . . ?
F11 C28 C27 112.9(5) . . ?
F12 C28 C27 110.5(5) . . ?
F10 C28 C27 114.0(5) . . ?
C30 O10 Tb1 126.8(5) . . ?
C32 O11 Tb1 126.7(4) . . ?
F13 C29 F15 106.6(5) . . ?
F13 C29 F14 108.2(5) . . ?
F15 C29 F14 105.7(5) . . ?
F13 C29 C30 113.4(5) . . ?
F15 C29 C30 112.7(5) . . ?
F14 C29 C30 109.8(5) . . ?
O10 C30 C31 127.2(6) . . ?
O10 C30 C29 114.4(5) . . ?
C31 C30 C29 118.4(5) . . ?
C30 C31 C32 121.5(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
O11 C32 C31 127.7(5) . . ?
O11 C32 C33 113.3(5) . . ?
C31 C32 C33 119.0(5) . . ?
F16 C33 F18 108.7(6) . . ?
F16 C33 F17 107.6(6) . . ?
F18 C33 F17 101.3(5) . . ?
F16 C33 C32 114.0(5) . . ?
F18 C33 C32 110.2(5) . . ?
F17 C33 C32 114.2(5) . . ?
C25' O8' Tb1 134.0(11) . . ?
C27' O9' Tb1 135.1(11) . . ?
F7' C24' F8' 106.2(11) . . ?
F7' C24' F9' 105.2(11) . . ?
F8' C24' F9' 104.8(10) . . ?
F7' C24' C25' 115(3) . . ?
F8' C24' C25' 110(2) . . ?
F9' C24' C25' 114.5(14) . . ?
O8' C25' C26' 126.2(10) . . ?
O8' C25' C24' 115.9(9) . . ?
C26' C25' C24' 117.8(9) . . ?
C25' C26' C27' 123.7(9) . . ?
C25' C26' H26' 118.1 . . ?
C27' C26' H26' 118.1 . . ?
O9' C27' C26' 126.3(11) . . ?
O9' C27' C28' 113.9(10) . . ?
C26' C27' C28' 117.5(9) . . ?
F10' C28' F12' 105.7(10) . . ?
F10' C28' F11' 106.8(10) . . ?
F12' C28' F11' 106.2(10) . . ?
F10' C28' C27' 115.9(18) . . ?
F12' C28' C27' 120.1(16) . . ?
F11' C28' C27' 100.9(19) . . ?
C30' O10' Tb1 133.7(11) . . ?
C32' O11' Tb1 134.9(9) . . ?
F14' C29' F15' 107.6(10) . . ?
F14' C29' F13' 107.0(10) . . ?
F15' C29' F13' 107.2(10) . . ?
F14' C29' C30' 114.6(14) . . ?
F15' C29' C30' 111(2) . . ?
F13' C29' C30' 109(2) . . ?
O10' C30' C31' 126.1(13) . . ?
O10' C30' C29' 113.6(10) . . ?
C31' C30' C29' 117.1(10) . . ?
C32' C31' C30' 122.0(11) . . ?
C32' C31' H31' 119.0 . . ?
C30' C31' H31' 119.0 . . ?
O11' C32' C31' 126.7(10) . . ?
O11' C32' C33' 115.0(9) . . ?
C31' C32' C33' 118.0(9) . . ?
F17' C33' F18' 106.8(11) . . ?
F17' C33' F16' 106.0(11) . . ?
F18' C33' F16' 105.7(10) . . ?
F17' C33' C32' 99(3) . . ?
F18' C33' C32' 118.4(18) . . ?
F16' C33' C32' 119(2) . . ?
C34 O12 C37 105.1(4) . . ?
N5 O13 Tb2 133.1(3) . . ?
N7 O15 Tb2 131.1(3) . . ?
C53 O17 Tb2 133.1(3) . . ?
C55 O18 Tb2 135.4(4) . . ?
C58 O19 Tb2 133.1(4) . . ?
C60 O20 Tb2 132.0(4) . . ?
C63 O21 Tb2 136.6(4) . . ?
C65 O22 Tb2 136.4(4) . . ?
O2 N1 C5 127.1(4) . . ?
O2 N1 C6 120.3(5) . . ?
C5 N1 C6 112.0(5) . . ?
O3 N2 C5 125.2(5) . . ?
O3 N2 C9 122.8(5) . . ?
C5 N2 C9 111.8(5) . . ?
O4 N3 C12 126.8(4) . . ?
O4 N3 C13 119.7(4) . . ?
C12 N3 C13 113.1(4) . . ?
O5 N4 C12 124.7(4) . . ?
O5 N4 C16 123.6(4) . . ?
C12 N4 C16 111.6(4) . . ?
O13 N5 C38 126.1(4) . . ?
O13 N5 C42 120.9(4) . . ?
C38 N5 C42 112.7(4) . . ?
O14 N6 C38 125.2(4) . . ?
O14 N6 C39 122.9(4) . . ?
C38 N6 C39 111.7(4) . . ?
C45 N7 O15 126.4(5) . . ?
C45 N7 C49 113.0(5) . . ?
O15 N7 C49 120.1(4) . . ?
O16 N8 C45 125.0(7) . . ?
O16 N8 C46 120.1(6) . . ?
C45 N8 C46 112.4(5) . . ?
C2 C1 O1 110.8(5) . . ?
C2 C1 C5 134.4(5) . . ?
O1 C1 C5 114.8(5) . . ?
C1 C2 C3 106.4(5) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
C4 C3 C2 107.1(5) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 O1 110.2(5) . . ?
C3 C4 C12 135.4(5) . . ?
O1 C4 C12 114.3(4) . . ?
N1 C5 N2 108.7(5) . . ?
N1 C5 C1 125.7(5) . . ?
N2 C5 C1 125.6(5) . . ?
N1 C6 C8 108.9(5) . . ?
N1 C6 C9 101.2(5) . . ?
C8 C6 C9 115.5(6) . . ?
N1 C6 C7 105.2(5) . . ?
C8 C6 C7 111.1(6) . . ?
C9 C6 C7 113.8(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C11 109.8(5) . . ?
N2 C9 C6 100.6(5) . . ?
C11 C9 C6 115.8(6) . . ?
N2 C9 C10 105.1(6) . . ?
C11 C9 C10 109.9(6) . . ?
C6 C9 C10 114.6(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 109.6(4) . . ?
N3 C12 C4 127.7(4) . . ?
N4 C12 C4 122.8(5) . . ?
N3 C13 C15 107.2(4) . . ?
N3 C13 C14 108.5(4) . . ?
C15 C13 C14 110.2(5) . . ?
N3 C13 C16 100.8(4) . . ?
C15 C13 C16 114.6(4) . . ?
C14 C13 C16 114.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 108.9(5) . . ?
N4 C16 C18 106.2(4) . . ?
C17 C16 C18 110.1(5) . . ?
N4 C16 C13 101.3(4) . . ?
C17 C16 C13 115.8(5) . . ?
C18 C16 C13 113.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 C19 F3 105.8(5) . . ?
F2 C19 F1 108.8(5) . . ?
F3 C19 F1 105.9(6) . . ?
F2 C19 C20 113.9(5) . . ?
F3 C19 C20 111.4(5) . . ?
F1 C19 C20 110.6(5) . . ?
O6 C20 C21 128.7(5) . . ?
O6 C20 C19 113.4(5) . . ?
C21 C20 C19 117.9(5) . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
O7 C22 C21 127.8(5) . . ?
O7 C22 C23 113.6(5) . . ?
C21 C22 C23 118.6(5) . . ?
F4 C23 F5 108.0(5) . . ?
F4 C23 F6 106.1(5) . . ?
F5 C23 F6 107.2(5) . . ?
F4 C23 C22 110.9(5) . . ?
F5 C23 C22 113.4(5) . . ?
F6 C23 C22 111.0(4) . . ?
C35 C34 O12 110.4(5) . . ?
C35 C34 C45 132.9(5) . . ?
O12 C34 C45 116.6(5) . . ?
C34 C35 C36 107.5(5) . . ?
C34 C35 H35 126.3 . . ?
C36 C35 H35 126.3 . . ?
C37 C36 C35 106.7(5) . . ?
C37 C36 H36 126.7 . . ?
C35 C36 H36 126.7 . . ?
C36 C37 O12 110.4(5) . . ?
C36 C37 C38 132.9(5) . . ?
O12 C37 C38 116.7(4) . . ?
N5 C38 N6 109.5(4) . . ?
N5 C38 C37 127.2(5) . . ?
N6 C38 C37 123.3(5) . . ?
N6 C39 C40 110.5(5) . . ?
N6 C39 C41' 116.8(19) . . ?
C40 C39 C41' 72.2(16) . . ?
N6 C39 C42 102.2(4) . . ?
C40 C39 C42 117.7(5) . . ?
C41' C39 C42 134(2) . . ?
N6 C39 C40' 96(2) . . ?
C40 C39 C40' 37.7(16) . . ?
C41' C39 C40' 109.8(10) . . ?
C42 C39 C40' 88.8(19) . . ?
N6 C39 C41 103.8(4) . . ?
C40 C39 C41 110.0(5) . . ?
C41' C39 C41 37.8(17) . . ?
C42 C39 C41 111.5(4) . . ?
C40' C39 C41 147.3(17) . . ?
N5 C42 C44 109.5(5) . . ?
N5 C42 C43' 115.0(19) . . ?
C44 C42 C43' 66.6(15) . . ?
N5 C42 C39 101.5(4) . . ?
C44 C42 C39 118.5(5) . . ?
C43' C42 C39 139.3(19) . . ?
N5 C42 C44' 90.3(18) . . ?
C44 C42 C44' 42.4(14) . . ?
C43' C42 C44' 109.0(10) . . ?
C39 C42 C44' 87.5(16) . . ?
N5 C42 C43 104.8(4) . . ?
C44 C42 C43 109.8(5) . . ?
C43' C42 C43 43.4(15) . . ?
C39 C42 C43 111.6(5) . . ?
C44' C42 C43 152.1(15) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
C39 C40' H40D 109.5 . . ?
C39 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39 C41' H41D 109.5 . . ?
C39 C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C39 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C42 C43' H43D 109.5 . . ?
C42 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C42 C44' H44D 109.5 . . ?
C42 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C42 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
N7 C45 N8 109.4(5) . . ?
N7 C45 C34 126.8(5) . . ?
N8 C45 C34 123.8(5) . . ?
N8 C46 C47 105.6(6) . . ?
N8 C46 C48 109.6(7) . . ?
C47 C46 C48 110.2(6) . . ?
N8 C46 C49 101.1(5) . . ?
C47 C46 C49 114.1(7) . . ?
C48 C46 C49 115.4(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 C50 108.8(5) . . ?
N7 C49 C51 106.4(5) . . ?
C50 C49 C51 110.1(6) . . ?
N7 C49 C46 100.2(5) . . ?
C50 C49 C46 115.9(6) . . ?
C51 C49 C46 114.5(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F19 C52 F21 106.6(6) . . ?
F19 C52 F20 107.3(5) . . ?
F21 C52 F20 106.9(5) . . ?
F19 C52 C53 112.8(5) . . ?
F21 C52 C53 110.7(5) . . ?
F20 C52 C53 112.3(5) . . ?
O17 C53 C54 128.5(5) . . ?
O17 C53 C52 114.8(5) . . ?
C54 C53 C52 116.6(5) . . ?
C55 C54 C53 121.9(6) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
O18 C55 C54 127.9(6) . . ?
O18 C55 C56 115.1(5) . . ?
C54 C55 C56 116.9(5) . . ?
F23' C56 F24 116.5(12) . . ?
F23' C56 F24' 117.0(10) . . ?
F24 C56 F24' 30.0(6) . . ?
F23' C56 F23 29.8(6) . . ?
F24 C56 F23 111.3(7) . . ?
F24' C56 F23 128.3(11) . . ?
F23' C56 F22 66.7(8) . . ?
F24 C56 F22 102.2(6) . . ?
F24' C56 F22 75.9(8) . . ?
F23 C56 F22 96.5(6) . . ?
F23' C56 F22' 99.2(7) . . ?
F24 C56 F22' 66.7(7) . . ?
F24' C56 F22' 96.4(7) . . ?
F23 C56 F22' 71.0(7) . . ?
F22 C56 F22' 156.9(7) . . ?
F23' C56 C55 123.5(9) . . ?
F24 C56 C55 119.5(8) . . ?
F24' C56 C55 115.1(10) . . ?
F23 C56 C55 115.9(6) . . ?
F22 C56 C55 107.8(5) . . ?
F22' C56 C55 95.2(7) . . ?
F26 C57 F25 108.0(6) . . ?
F26 C57 F27 107.0(5) . . ?
F25 C57 F27 106.9(5) . . ?
F26 C57 C58 111.3(5) . . ?
F25 C57 C58 110.4(5) . . ?
F27 C57 C58 113.0(6) . . ?
O19 C58 C59 128.4(6) . . ?
O19 C58 C57 112.8(5) . . ?
C59 C58 C57 118.7(5) . . ?
C58 C59 C60 121.2(5) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
O20 C60 C59 128.3(5) . . ?
O20 C60 C61 113.9(6) . . ?
C59 C60 C61 117.9(6) . . ?
F28 C61 F29 107.3(7) . . ?
F28 C61 F30 107.4(6) . . ?
F29 C61 F30 106.8(5) . . ?
F28 C61 C60 110.2(5) . . ?
F29 C61 C60 111.3(5) . . ?
F30 C61 C60 113.5(6) . . ?
F31 C62 F32 108.5(6) . . ?
F31 C62 F33 107.4(6) . . ?
F32 C62 F33 104.8(5) . . ?
F31 C62 C63 111.8(5) . . ?
F32 C62 C63 109.7(5) . . ?
F33 C62 C63 114.2(5) . . ?
O21 C63 C64 127.2(5) . . ?
O21 C63 C62 113.7(5) . . ?
C64 C63 C62 119.0(5) . . ?
C65 C64 C63 120.5(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
O22 C65 C64 128.0(5) . . ?
O22 C65 C66 113.2(5) . . ?
C64 C65 C66 118.7(5) . . ?
F35 C66 F36 106.7(7) . . ?
F35 C66 F34 106.6(6) . . ?
F36 C66 F34 105.9(6) . . ?
F35 C66 C65 112.1(6) . . ?
F36 C66 C65 111.2(6) . . ?
F34 C66 C65 113.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Tb1 O2 N1 -94.8(5) . . . . ?
O7 Tb1 O2 N1 45.7(5) . . . . ?
O6 Tb1 O2 N1 -9.6(4) . . . . ?
O4 Tb1 O2 N1 113.7(4) . . . . ?
O10' Tb1 O2 N1 -166.9(6) . . . . ?
O11' Tb1 O2 N1 -92.7(7) . . . . ?
O11 Tb1 O2 N1 -168.0(4) . . . . ?
O9' Tb1 O2 N1 -162.2(10) . . . . ?
O10 Tb1 O2 N1 -170.5(5) . . . . ?
O8 Tb1 O2 N1 -53.2(5) . . . . ?
O8' Tb1 O2 N1 -52.7(11) . . . . ?
O9 Tb1 O4 N3 -174.1(5) . . . . ?
O7 Tb1 O4 N3 14.2(4) . . . . ?
O6 Tb1 O4 N3 -41.3(4) . . . . ?
O2 Tb1 O4 N3 -113.1(4) . . . . ?
O10' Tb1 O4 N3 176.1(13) . . . . ?
O11' Tb1 O4 N3 178(3) . . . . ?
O11 Tb1 O4 N3 106.3(4) . . . . ?
O9' Tb1 O4 N3 111.4(10) . . . . ?
O10 Tb1 O4 N3 178.6(4) . . . . ?
O8 Tb1 O4 N3 55.0(4) . . . . ?
O8' Tb1 O4 N3 53.0(8) . . . . ?
O9 Tb1 O6 C20 -122.1(5) . . . . ?
O7 Tb1 O6 C20 25.6(4) . . . . ?
O4 Tb1 O6 C20 80.9(4) . . . . ?
O2 Tb1 O6 C20 160.8(5) . . . . ?
O10' Tb1 O6 C20 -165.3(12) . . . . ?
O11' Tb1 O6 C20 -116.4(14) . . . . ?
O11 Tb1 O6 C20 -41.2(5) . . . . ?
O9' Tb1 O6 C20 -50.9(18) . . . . ?
O10 Tb1 O6 C20 -171.4(4) . . . . ?
O8 Tb1 O6 C20 -48.6(5) . . . . ?
O8' Tb1 O6 C20 -50.8(12) . . . . ?
O9 Tb1 O7 C22 29.8(6) . . . . ?
O6 Tb1 O7 C22 -24.0(4) . . . . ?
O4 Tb1 O7 C22 -156.9(4) . . . . ?
O2 Tb1 O7 C22 -80.2(4) . . . . ?
O10' Tb1 O7 C22 169.0(19) . . . . ?
O11' Tb1 O7 C22 34(2) . . . . ?
O11 Tb1 O7 C22 120.7(4) . . . . ?
O9' Tb1 O7 C22 119.1(6) . . . . ?
O10 Tb1 O7 C22 175.6(5) . . . . ?
O8 Tb1 O7 C22 54.1(4) . . . . ?
O8' Tb1 O7 C22 50.9(7) . . . . ?
O9 Tb1 O8 C25 -8.5(7) . . . . ?
O7 Tb1 O8 C25 -172.0(7) . . . . ?
O6 Tb1 O8 C25 -95.0(7) . . . . ?
O4 Tb1 O8 C25 146.7(6) . . . . ?
O2 Tb1 O8 C25 -51.0(7) . . . . ?
O10' Tb1 O8 C25 42.8(13) . . . . ?
O11' Tb1 O8 C25 -7.8(13) . . . . ?
O11 Tb1 O8 C25 90.0(6) . . . . ?
O9' Tb1 O8 C25 83.5(13) . . . . ?
O10 Tb1 O8 C25 43.6(7) . . . . ?
O8' Tb1 O8 C25 -58(16) . . . . ?
O7 Tb1 O9 C27 30.8(11) . . . . ?
O6 Tb1 O9 C27 82.0(9) . . . . ?
O4 Tb1 O9 C27 -137.0(7) . . . . ?
O2 Tb1 O9 C27 158.3(9) . . . . ?
O10' Tb1 O9 C27 -126.7(16) . . . . ?
O11' Tb1 O9 C27 0(11) . . . . ?
O11 Tb1 O9 C27 -59.7(9) . . . . ?
O9' Tb1 O9 C27 -62.3(11) . . . . ?
O10 Tb1 O9 C27 -129.5(10) . . . . ?
O8 Tb1 O9 C27 6.7(8) . . . . ?
O8' Tb1 O9 C27 9.5(9) . . . . ?
Tb1 O8 C25 C26 7.4(11) . . . . ?
Tb1 O8 C25 C24 -168.3(4) . . . . ?
F9 C24 C25 O8 68.0(7) . . . . ?
F7 C24 C25 O8 -51.2(7) . . . . ?
F8 C24 C25 O8 -171.2(5) . . . . ?
F9 C24 C25 C26 -108.2(6) . . . . ?
F7 C24 C25 C26 132.7(7) . . . . ?
F8 C24 C25 C26 12.6(8) . . . . ?
O8 C25 C26 C27 0.4(11) . . . . ?
C24 C25 C26 C27 175.9(6) . . . . ?
Tb1 O9 C27 C26 -3.6(14) . . . . ?
Tb1 O9 C27 C28 176.0(6) . . . . ?
C25 C26 C27 O9 -2.5(12) . . . . ?
C25 C26 C27 C28 177.9(6) . . . . ?
O9 C27 C28 F11 65.5(8) . . . . ?
C26 C27 C28 F11 -114.9(6) . . . . ?
O9 C27 C28 F12 -55.0(8) . . . . ?
C26 C27 C28 F12 124.6(6) . . . . ?
O9 C27 C28 F10 -173.1(7) . . . . ?
C26 C27 C28 F10 6.5(9) . . . . ?
O9 Tb1 O10 C30 55.7(7) . . . . ?
O7 Tb1 O10 C30 -101.5(6) . . . . ?
O6 Tb1 O10 C30 107.9(7) . . . . ?
O4 Tb1 O10 C30 -128.3(7) . . . . ?
O2 Tb1 O10 C30 136.7(7) . . . . ?
O10' Tb1 O10 C30 14(17) . . . . ?
O11' Tb1 O10 C30 51.2(17) . . . . ?
O11 Tb1 O10 C30 -41.6(7) . . . . ?
O9' Tb1 O10 C30 -37.0(10) . . . . ?
O8 Tb1 O10 C30 3.5(8) . . . . ?
O8' Tb1 O10 C30 7.6(14) . . . . ?
O9 Tb1 O11 C32 -30.5(5) . . . . ?
O7 Tb1 O11 C32 -169.5(5) . . . . ?
O6 Tb1 O11 C32 -108.2(5) . . . . ?
O4 Tb1 O11 C32 118.2(5) . . . . ?
O2 Tb1 O11 C32 37.5(6) . . . . ?
O10' Tb1 O11 C32 36.4(6) . . . . ?
O11' Tb1 O11 C32 -35.4(8) . . . . ?
O9' Tb1 O11 C32 -5(4) . . . . ?
O10 Tb1 O11 C32 39.9(5) . . . . ?
O8 Tb1 O11 C32 -100.5(5) . . . . ?
O8' Tb1 O11 C32 -98.6(13) . . . . ?
Tb1 O10 C30 C31 30.2(11) . . . . ?
Tb1 O10 C30 C29 -150.0(5) . . . . ?
F13 C29 C30 O10 151.1(6) . . . . ?
F15 C29 C30 O10 29.9(8) . . . . ?
F14 C29 C30 O10 -87.6(7) . . . . ?
F13 C29 C30 C31 -29.1(9) . . . . ?
F15 C29 C30 C31 -150.3(6) . . . . ?
F14 C29 C30 C31 92.2(7) . . . . ?
O10 C30 C31 C32 6.8(11) . . . . ?
C29 C30 C31 C32 -173.0(6) . . . . ?
Tb1 O11 C32 C31 -27.2(9) . . . . ?
Tb1 O11 C32 C33 153.5(4) . . . . ?
C30 C31 C32 O11 -8.4(11) . . . . ?
C30 C31 C32 C33 170.9(6) . . . . ?
O11 C32 C33 F16 137.1(8) . . . . ?
C31 C32 C33 F16 -42.3(10) . . . . ?
O11 C32 C33 F18 -100.4(7) . . . . ?
C31 C32 C33 F18 80.2(8) . . . . ?
O11 C32 C33 F17 12.8(9) . . . . ?
C31 C32 C33 F17 -166.6(7) . . . . ?
O9 Tb1 O8' C25' -73(5) . . . . ?
O7 Tb1 O8' C25' 122(5) . . . . ?
O6 Tb1 O8' C25' -161(5) . . . . ?
O4 Tb1 O8' C25' 83(5) . . . . ?
O2 Tb1 O8' C25' -117(4) . . . . ?
O10' Tb1 O8' C25' -24(5) . . . . ?
O11' Tb1 O8' C25' -72(5) . . . . ?
O11 Tb1 O8' C25' 25(5) . . . . ?
O9' Tb1 O8' C25' 19(5) . . . . ?
O10 Tb1 O8' C25' -24(5) . . . . ?
O8 Tb1 O8' C25' 57(12) . . . . ?
O9 Tb1 O9' C27' 54(4) . . . . ?
O7 Tb1 O9' C27' -85(4) . . . . ?
O6 Tb1 O9' C27' -16(5) . . . . ?
O4 Tb1 O9' C27' -157(4) . . . . ?
O2 Tb1 O9' C27' 117(4) . . . . ?
O10' Tb1 O9' C27' 122(4) . . . . ?
O11' Tb1 O9' C27' 49(4) . . . . ?
O11 Tb1 O9' C27' -101(6) . . . . ?
O10 Tb1 O9' C27' 126(4) . . . . ?
O8 Tb1 O9' C27' -19(4) . . . . ?
O8' Tb1 O9' C27' -16(4) . . . . ?
Tb1 O8' C25' C26' -15(8) . . . . ?
Tb1 O8' C25' C24' 169(3) . . . . ?
F7' C24' C25' O8' 51(4) . . . . ?
F8' C24' C25' O8' -69(4) . . . . ?
F9' C24' C25' O8' 174(4) . . . . ?
F7' C24' C25' C26' -125(3) . . . . ?
F8' C24' C25' C26' 115(3) . . . . ?
F9' C24' C25' C26' -3(4) . . . . ?
O8' C25' C26' C27' -2(6) . . . . ?
C24' C25' C26' C27' 174(3) . . . . ?
Tb1 O9' C27' C26' 10(6) . . . . ?
Tb1 O9' C27' C28' -152(3) . . . . ?
C25' C26' C27' O9' 5(5) . . . . ?
C25' C26' C27' C28' 167(3) . . . . ?
O9' C27' C28' F10' 37(3) . . . . ?
C26' C27' C28' F10' -127(2) . . . . ?
O9' C27' C28' F12' 166(3) . . . . ?
C26' C27' C28' F12' 3(3) . . . . ?
O9' C27' C28' F11' -78(3) . . . . ?
C26' C27' C28' F11' 119(2) . . . . ?
O9 Tb1 O10' C30' 19(4) . . . . ?
O7 Tb1 O10' C30' -134(3) . . . . ?
O6 Tb1 O10' C30' 65(5) . . . . ?
O4 Tb1 O10' C30' -167(5) . . . . ?
O2 Tb1 O10' C30' 100(5) . . . . ?
O11' Tb1 O10' C30' 14(5) . . . . ?
O11 Tb1 O10' C30' -81(5) . . . . ?
O9' Tb1 O10' C30' -76(5) . . . . ?
O10 Tb1 O10' C30' 156(22) . . . . ?
O8 Tb1 O10' C30' -34(5) . . . . ?
O8' Tb1 O10' C30' -30(5) . . . . ?
O9 Tb1 O11' C32' -58(7) . . . . ?
O7 Tb1 O11' C32' 149(5) . . . . ?
O6 Tb1 O11' C32' -156(6) . . . . ?
O4 Tb1 O11' C32' -8(9) . . . . ?
O2 Tb1 O11' C32' -80(6) . . . . ?
O10' Tb1 O11' C32' -7(6) . . . . ?
O11 Tb1 O11' C32' 62(6) . . . . ?
O9' Tb1 O11' C32' 59(6) . . . . ?
O10 Tb1 O11' C32' -9(6) . . . . ?
O8 Tb1 O11' C32' 128(6) . . . . ?
O8' Tb1 O11' C32' 131(6) . . . . ?
Tb1 O10' C30' C31' -26(7) . . . . ?
Tb1 O10' C30' C29' 175(3) . . . . ?
F14' C29' C30' O10' -29(4) . . . . ?
F15' C29' C30' O10' 93(3) . . . . ?
F13' C29' C30' O10' -149(3) . . . . ?
F14' C29' C30' C31' 170(3) . . . . ?
F15' C29' C30' C31' -68(3) . . . . ?
F13' C29' C30' C31' 50(3) . . . . ?
O10' C30' C31' C32' 24(6) . . . . ?
C29' C30' C31' C32' -178(3) . . . . ?
Tb1 O11' C32' C31' 11(8) . . . . ?
Tb1 O11' C32' C33' -176(4) . . . . ?
C30' C31' C32' O11' -16(6) . . . . ?
C30' C31' C32' C33' 170(3) . . . . ?
O11' C32' C33' F17' -81(4) . . . . ?
C31' C32' C33' F17' 93(3) . . . . ?
O11' C32' C33' F18' 33(5) . . . . ?
C31' C32' C33' F18' -153(3) . . . . ?
O11' C32' C33' F16' 164(4) . . . . ?
C31' C32' C33' F16' -21(4) . . . . ?
O18 Tb2 O13 N5 108.3(4) . . . . ?
O15 Tb2 O13 N5 -109.0(4) . . . . ?
O22 Tb2 O13 N5 170.0(4) . . . . ?
O19 Tb2 O13 N5 15.1(4) . . . . ?
O21 Tb2 O13 N5 58.2(4) . . . . ?
O17 Tb2 O13 N5 -174.3(4) . . . . ?
O20 Tb2 O13 N5 -34.4(4) . . . . ?
O18 Tb2 O15 N7 -173.8(4) . . . . ?
O22 Tb2 O15 N7 -107.7(4) . . . . ?
O19 Tb2 O15 N7 40.0(4) . . . . ?
O21 Tb2 O15 N7 -55.3(4) . . . . ?
O17 Tb2 O15 N7 175.5(4) . . . . ?
O13 Tb2 O15 N7 111.7(4) . . . . ?
O20 Tb2 O15 N7 -13.4(4) . . . . ?
O18 Tb2 O17 C53 1.8(4) . . . . ?
O15 Tb2 O17 C53 175.0(5) . . . . ?
O22 Tb2 O17 C53 90.7(5) . . . . ?
O19 Tb2 O17 C53 -65.5(5) . . . . ?
O21 Tb2 O17 C53 46.7(5) . . . . ?
O13 Tb2 O17 C53 -79.0(5) . . . . ?
O20 Tb2 O17 C53 160.8(4) . . . . ?
O15 Tb2 O18 C55 -13.0(7) . . . . ?
O22 Tb2 O18 C55 -77.4(6) . . . . ?
O19 Tb2 O18 C55 139.7(6) . . . . ?
O21 Tb2 O18 C55 -149.1(6) . . . . ?
O17 Tb2 O18 C55 -2.4(5) . . . . ?
O13 Tb2 O18 C55 68.5(5) . . . . ?
O20 Tb2 O18 C55 -162.5(5) . . . . ?
O18 Tb2 O19 C58 123.7(5) . . . . ?
O15 Tb2 O19 C58 -76.1(5) . . . . ?
O22 Tb2 O19 C58 45.0(6) . . . . ?
O21 Tb2 O19 C58 52.0(5) . . . . ?
O17 Tb2 O19 C58 -174.3(5) . . . . ?
O13 Tb2 O19 C58 -161.0(5) . . . . ?
O20 Tb2 O19 C58 -21.8(5) . . . . ?
O18 Tb2 O20 C60 -39.8(6) . . . . ?
O15 Tb2 O20 C60 159.0(5) . . . . ?
O22 Tb2 O20 C60 -122.4(5) . . . . ?
O19 Tb2 O20 C60 23.3(5) . . . . ?
O21 Tb2 O20 C60 -53.4(5) . . . . ?
O17 Tb2 O20 C60 172.8(4) . . . . ?
O13 Tb2 O20 C60 72.7(5) . . . . ?
O18 Tb2 O21 C63 95.0(5) . . . . ?
O15 Tb2 O21 C63 -50.8(6) . . . . ?
O22 Tb2 O21 C63 4.8(5) . . . . ?
O19 Tb2 O21 C63 -170.6(5) . . . . ?
O17 Tb2 O21 C63 49.8(6) . . . . ?
O13 Tb2 O21 C63 146.4(5) . . . . ?
O20 Tb2 O21 C63 -94.0(5) . . . . ?
O18 Tb2 O22 C65 -71.7(5) . . . . ?
O15 Tb2 O22 C65 142.3(5) . . . . ?
O19 Tb2 O22 C65 8.4(6) . . . . ?
O21 Tb2 O22 C65 1.3(5) . . . . ?
O17 Tb2 O22 C65 -145.7(6) . . . . ?
O13 Tb2 O22 C65 -130.6(5) . . . . ?
O20 Tb2 O22 C65 69.0(5) . . . . ?
Tb1 O2 N1 C5 -54.4(7) . . . . ?
Tb1 O2 N1 C6 134.8(4) . . . . ?
Tb1 O4 N3 C12 51.0(6) . . . . ?
Tb1 O4 N3 C13 -121.7(4) . . . . ?
Tb2 O13 N5 C38 51.7(7) . . . . ?
Tb2 O13 N5 C42 -122.9(4) . . . . ?
Tb2 O15 N7 C45 -52.6(7) . . . . ?
Tb2 O15 N7 C49 118.8(5) . . . . ?
C4 O1 C1 C2 0.2(6) . . . . ?
C4 O1 C1 C5 -178.7(4) . . . . ?
O1 C1 C2 C3 -0.4(6) . . . . ?
C5 C1 C2 C3 178.2(6) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 O1 -0.2(6) . . . . ?
C2 C3 C4 C12 -176.4(6) . . . . ?
C1 O1 C4 C3 0.0(6) . . . . ?
C1 O1 C4 C12 177.1(4) . . . . ?
O2 N1 C5 N2 -178.0(5) . . . . ?
C6 N1 C5 N2 -6.6(6) . . . . ?
O2 N1 C5 C1 1.5(9) . . . . ?
C6 N1 C5 C1 172.9(5) . . . . ?
O3 N2 C5 N1 175.1(5) . . . . ?
C9 N2 C5 N1 -9.9(7) . . . . ?
O3 N2 C5 C1 -4.3(9) . . . . ?
C9 N2 C5 C1 170.6(5) . . . . ?
C2 C1 C5 N1 168.7(6) . . . . ?
O1 C1 C5 N1 -12.8(8) . . . . ?
C2 C1 C5 N2 -12.0(10) . . . . ?
O1 C1 C5 N2 166.5(5) . . . . ?
O2 N1 C6 C8 -46.5(7) . . . . ?
C5 N1 C6 C8 141.4(6) . . . . ?
O2 N1 C6 C9 -168.6(4) . . . . ?
C5 N1 C6 C9 19.3(6) . . . . ?
O2 N1 C6 C7 72.7(6) . . . . ?
C5 N1 C6 C7 -99.4(6) . . . . ?
O3 N2 C9 C11 -41.2(9) . . . . ?
C5 N2 C9 C11 143.7(6) . . . . ?
O3 N2 C9 C6 -163.8(6) . . . . ?
C5 N2 C9 C6 21.2(6) . . . . ?
O3 N2 C9 C10 77.0(7) . . . . ?
C5 N2 C9 C10 -98.1(6) . . . . ?
N1 C6 C9 N2 -22.2(5) . . . . ?
C8 C6 C9 N2 -139.6(5) . . . . ?
C7 C6 C9 N2 90.1(6) . . . . ?
N1 C6 C9 C11 -140.5(5) . . . . ?
C8 C6 C9 C11 102.1(7) . . . . ?
C7 C6 C9 C11 -28.2(8) . . . . ?
N1 C6 C9 C10 89.9(6) . . . . ?
C8 C6 C9 C10 -27.5(8) . . . . ?
C7 C6 C9 C10 -157.8(6) . . . . ?
O4 N3 C12 N4 -174.9(4) . . . . ?
C13 N3 C12 N4 -1.8(6) . . . . ?
O4 N3 C12 C4 4.0(8) . . . . ?
C13 N3 C12 C4 177.2(5) . . . . ?
O5 N4 C12 N3 173.4(4) . . . . ?
C16 N4 C12 N3 -11.3(6) . . . . ?
O5 N4 C12 C4 -5.6(8) . . . . ?
C16 N4 C12 C4 169.7(5) . . . . ?
C3 C4 C12 N3 -174.4(6) . . . . ?
O1 C4 C12 N3 9.5(7) . . . . ?
C3 C4 C12 N4 4.4(9) . . . . ?
O1 C4 C12 N4 -171.7(4) . . . . ?
O4 N3 C13 C15 66.4(5) . . . . ?
C12 N3 C13 C15 -107.3(5) . . . . ?
O4 N3 C13 C14 -52.6(6) . . . . ?
C12 N3 C13 C14 133.7(5) . . . . ?
O4 N3 C13 C16 -173.5(4) . . . . ?
C12 N3 C13 C16 12.8(5) . . . . ?
O5 N4 C16 C17 -43.7(7) . . . . ?
C12 N4 C16 C17 141.0(5) . . . . ?
O5 N4 C16 C18 74.9(6) . . . . ?
C12 N4 C16 C18 -100.4(5) . . . . ?
O5 N4 C16 C13 -166.2(4) . . . . ?
C12 N4 C16 C13 18.4(5) . . . . ?
N3 C13 C16 N4 -17.3(5) . . . . ?
C15 C13 C16 N4 97.4(5) . . . . ?
C14 C13 C16 N4 -133.6(5) . . . . ?
N3 C13 C16 C17 -135.0(5) . . . . ?
C15 C13 C16 C17 -20.2(7) . . . . ?
C14 C13 C16 C17 108.7(6) . . . . ?
N3 C13 C16 C18 96.1(5) . . . . ?
C15 C13 C16 C18 -149.2(5) . . . . ?
C14 C13 C16 C18 -20.2(6) . . . . ?
Tb1 O6 C20 C21 -19.6(8) . . . . ?
Tb1 O6 C20 C19 162.1(4) . . . . ?
F2 C19 C20 O6 -168.6(5) . . . . ?
F3 C19 C20 O6 -49.1(7) . . . . ?
F1 C19 C20 O6 68.4(7) . . . . ?
F2 C19 C20 C21 12.9(8) . . . . ?
F3 C19 C20 C21 132.4(6) . . . . ?
F1 C19 C20 C21 -110.0(6) . . . . ?
O6 C20 C21 C22 -3.5(9) . . . . ?
C19 C20 C21 C22 174.7(5) . . . . ?
Tb1 O7 C22 C21 16.0(8) . . . . ?
Tb1 O7 C22 C23 -164.6(3) . . . . ?
C20 C21 C22 O7 5.5(9) . . . . ?
C20 C21 C22 C23 -174.0(5) . . . . ?
O7 C22 C23 F4 65.8(6) . . . . ?
C21 C22 C23 F4 -114.7(6) . . . . ?
O7 C22 C23 F5 -172.6(5) . . . . ?
C21 C22 C23 F5 7.0(7) . . . . ?
O7 C22 C23 F6 -51.9(6) . . . . ?
C21 C22 C23 F6 127.7(5) . . . . ?
C37 O12 C34 C35 0.8(6) . . . . ?
C37 O12 C34 C45 -178.4(5) . . . . ?
O12 C34 C35 C36 -1.3(7) . . . . ?
C45 C34 C35 C36 177.7(6) . . . . ?
C34 C35 C36 C37 1.2(7) . . . . ?
C35 C36 C37 O12 -0.7(6) . . . . ?
C35 C36 C37 C38 178.4(6) . . . . ?
C34 O12 C37 C36 0.0(6) . . . . ?
C34 O12 C37 C38 -179.3(5) . . . . ?
O13 N5 C38 N6 -179.8(4) . . . . ?
C42 N5 C38 N6 -4.8(6) . . . . ?
O13 N5 C38 C37 -1.0(8) . . . . ?
C42 N5 C38 C37 174.0(5) . . . . ?
O14 N6 C38 N5 179.3(4) . . . . ?
C39 N6 C38 N5 -5.9(6) . . . . ?
O14 N6 C38 C37 0.5(8) . . . . ?
C39 N6 C38 C37 175.2(5) . . . . ?
C36 C37 C38 N5 -171.2(6) . . . . ?
O12 C37 C38 N5 7.9(8) . . . . ?
C36 C37 C38 N6 7.4(9) . . . . ?
O12 C37 C38 N6 -173.4(4) . . . . ?
O14 N6 C39 C40 -45.6(7) . . . . ?
C38 N6 C39 C40 139.5(5) . . . . ?
O14 N6 C39 C41' 34(2) . . . . ?
C38 N6 C39 C41' -141(2) . . . . ?
O14 N6 C39 C42 -171.8(4) . . . . ?
C38 N6 C39 C42 13.4(5) . . . . ?
O14 N6 C39 C40' -81.6(18) . . . . ?
C38 N6 C39 C40' 103.5(18) . . . . ?
O14 N6 C39 C41 72.2(6) . . . . ?
C38 N6 C39 C41 -102.7(5) . . . . ?
O13 N5 C42 C44 -46.0(6) . . . . ?
C38 N5 C42 C44 138.7(5) . . . . ?
O13 N5 C42 C43' 26.6(18) . . . . ?
C38 N5 C42 C43' -148.7(17) . . . . ?
O13 N5 C42 C39 -172.1(4) . . . . ?
C38 N5 C42 C39 12.7(5) . . . . ?
O13 N5 C42 C44' -84.6(16) . . . . ?
C38 N5 C42 C44' 100.1(16) . . . . ?
O13 N5 C42 C43 71.7(6) . . . . ?
C38 N5 C42 C43 -103.5(5) . . . . ?
N6 C39 C42 N5 -14.4(5) . . . . ?
C40 C39 C42 N5 -135.7(5) . . . . ?
C41' C39 C42 N5 133(2) . . . . ?
C40' C39 C42 N5 -110.5(19) . . . . ?
C41 C39 C42 N5 95.9(5) . . . . ?
N6 C39 C42 C44 -134.3(5) . . . . ?
C40 C39 C42 C44 104.4(6) . . . . ?
C41' C39 C42 C44 13(2) . . . . ?
C40' C39 C42 C44 129.6(19) . . . . ?
C41 C39 C42 C44 -24.0(7) . . . . ?
N6 C39 C42 C43' 139(2) . . . . ?
C40 C39 C42 C43' 18(2) . . . . ?
C41' C39 C42 C43' -73(3) . . . . ?
C40' C39 C42 C43' 43(3) . . . . ?
C41 C39 C42 C43' -110(2) . . . . ?
N6 C39 C42 C44' -104.2(18) . . . . ?
C40 C39 C42 C44' 134.5(18) . . . . ?
C41' C39 C42 C44' 43(3) . . . . ?
C40' C39 C42 C44' 160(3) . . . . ?
C41 C39 C42 C44' 6.1(18) . . . . ?
N6 C39 C42 C43 96.8(5) . . . . ?
C40 C39 C42 C43 -24.5(7) . . . . ?
C41' C39 C42 C43 -116(2) . . . . ?
C40' C39 C42 C43 0.7(19) . . . . ?
C41 C39 C42 C43 -152.9(5) . . . . ?
O15 N7 C45 N8 175.1(5) . . . . ?
C49 N7 C45 N8 3.2(8) . . . . ?
O15 N7 C45 C34 -2.3(10) . . . . ?
C49 N7 C45 C34 -174.2(6) . . . . ?
O16 N8 C45 N7 172.6(8) . . . . ?
C46 N8 C45 N7 10.6(8) . . . . ?
O16 N8 C45 C34 -9.9(12) . . . . ?
C46 N8 C45 C34 -171.9(6) . . . . ?
C35 C34 C45 N7 174.9(7) . . . . ?
O12 C34 C45 N7 -6.2(9) . . . . ?
C35 C34 C45 N8 -2.2(11) . . . . ?
O12 C34 C45 N8 176.8(6) . . . . ?
O16 N8 C46 C47 -62.5(10) . . . . ?
C45 N8 C46 C47 100.5(7) . . . . ?
O16 N8 C46 C48 56.2(10) . . . . ?
C45 N8 C46 C48 -140.8(7) . . . . ?
O16 N8 C46 C49 178.4(8) . . . . ?
C45 N8 C46 C49 -18.6(8) . . . . ?
C45 N7 C49 C50 -136.1(6) . . . . ?
O15 N7 C49 C50 51.4(7) . . . . ?
C45 N7 C49 C51 105.3(6) . . . . ?
O15 N7 C49 C51 -67.1(7) . . . . ?
C45 N7 C49 C46 -14.1(7) . . . . ?
O15 N7 C49 C46 173.4(5) . . . . ?
N8 C46 C49 N7 18.0(7) . . . . ?
C47 C46 C49 N7 -94.9(6) . . . . ?
C48 C46 C49 N7 136.1(7) . . . . ?
N8 C46 C49 C50 134.8(6) . . . . ?
C47 C46 C49 C50 21.9(8) . . . . ?
C48 C46 C49 C50 -107.1(8) . . . . ?
N8 C46 C49 C51 -95.4(7) . . . . ?
C47 C46 C49 C51 151.7(6) . . . . ?
C48 C46 C49 C51 22.7(9) . . . . ?
Tb2 O17 C53 C54 -2.2(9) . . . . ?
Tb2 O17 C53 C52 174.5(3) . . . . ?
F19 C52 C53 O17 24.1(7) . . . . ?
F21 C52 C53 O17 -95.2(6) . . . . ?
F20 C52 C53 O17 145.5(5) . . . . ?
F19 C52 C53 C54 -158.8(6) . . . . ?
F21 C52 C53 C54 81.9(7) . . . . ?
F20 C52 C53 C54 -37.5(7) . . . . ?
O17 C53 C54 C55 1.9(10) . . . . ?
C52 C53 C54 C55 -174.7(6) . . . . ?
Tb2 O18 C55 C54 3.4(10) . . . . ?
Tb2 O18 C55 C56 -173.8(4) . . . . ?
C53 C54 C55 O18 -2.4(11) . . . . ?
C53 C54 C55 C56 174.7(6) . . . . ?
O18 C55 C56 F23' 34.6(11) . . . . ?
C54 C55 C56 F23' -142.9(9) . . . . ?
O18 C55 C56 F24 -136.2(7) . . . . ?
C54 C55 C56 F24 46.3(9) . . . . ?
O18 C55 C56 F24' -169.7(8) . . . . ?
C54 C55 C56 F24' 12.8(10) . . . . ?
O18 C55 C56 F23 1.3(9) . . . . ?
C54 C55 C56 F23 -176.2(7) . . . . ?
O18 C55 C56 F22 108.0(7) . . . . ?
C54 C55 C56 F22 -69.5(8) . . . . ?
O18 C55 C56 F22' -70.1(8) . . . . ?
C54 C55 C56 F22' 112.4(8) . . . . ?
Tb2 O19 C58 C59 15.7(9) . . . . ?
Tb2 O19 C58 C57 -164.6(4) . . . . ?
F26 C57 C58 O19 59.4(7) . . . . ?
F25 C57 C58 O19 -60.5(7) . . . . ?
F27 C57 C58 O19 179.8(5) . . . . ?
F26 C57 C58 C59 -120.9(6) . . . . ?
F25 C57 C58 C59 119.2(6) . . . . ?
F27 C57 C58 C59 -0.4(9) . . . . ?
O19 C58 C59 C60 2.9(10) . . . . ?
C57 C58 C59 C60 -176.8(6) . . . . ?
Tb2 O20 C60 C59 -19.1(9) . . . . ?
Tb2 O20 C60 C61 162.4(4) . . . . ?
C58 C59 C60 O20 -0.9(10) . . . . ?
C58 C59 C60 C61 177.6(6) . . . . ?
O20 C60 C61 F28 69.0(7) . . . . ?
C59 C60 C61 F28 -109.7(7) . . . . ?
O20 C60 C61 F29 -50.0(8) . . . . ?
C59 C60 C61 F29 131.4(6) . . . . ?
O20 C60 C61 F30 -170.5(5) . . . . ?
C59 C60 C61 F30 10.8(8) . . . . ?
Tb2 O21 C63 C64 -7.0(9) . . . . ?
Tb2 O21 C63 C62 169.7(4) . . . . ?
F31 C62 C63 O21 53.5(8) . . . . ?
F32 C62 C63 O21 -66.9(7) . . . . ?
F33 C62 C63 O21 175.7(5) . . . . ?
F31 C62 C63 C64 -129.5(6) . . . . ?
F32 C62 C63 C64 110.0(6) . . . . ?
F33 C62 C63 C64 -7.3(8) . . . . ?
O21 C63 C64 C65 1.8(9) . . . . ?
C62 C63 C64 C65 -174.7(5) . . . . ?
Tb2 O22 C65 C64 -5.4(10) . . . . ?
Tb2 O22 C65 C66 176.7(4) . . . . ?
C63 C64 C65 O22 4.2(10) . . . . ?
C63 C64 C65 C66 -177.9(6) . . . . ?
O22 C65 C66 F35 62.0(8) . . . . ?
C64 C65 C66 F35 -116.1(7) . . . . ?
O22 C65 C66 F36 -57.3(8) . . . . ?
C64 C65 C66 F36 124.5(7) . . . . ?
O22 C65 C66 F34 -176.8(6) . . . . ?
C64 C65 C66 F34 5.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_n150312a
_audit_block_doi                 10.5517/cc1jbk5l
_database_code_depnum_ccdc_archive 'CCDC 1410319'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H58 Dy2 F36 N8 O22'
_chemical_formula_weight         2324.20

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   29.6112(12)
_cell_length_b                   12.6818(5)
_cell_length_c                   23.9558(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2800(10)
_cell_angle_gamma                90.00
_cell_volume                     8589.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4568
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48899
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.01
_reflns_number_total             15141
_reflns_number_gt                12062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0309P)²+55.9963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15141
_refine_ls_number_parameters     1243
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.041
_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
Dy1 Dy 0.635158(8) 0.671319(19) 0.937684(10) 0.01646(7) Uani 1 1 d . A .
Dy2 Dy 0.849925(9) 0.16846(2) 0.749445(11) 0.02066(8) Uani 1 1 d . . .
F1 F 0.75330(16) 0.7962(4) 0.8518(2) 0.0647(13) Uani 1 1 d . . .
F2 F 0.74442(18) 0.6949(4) 0.7803(2) 0.0746(14) Uani 1 1 d U . .
F3 F 0.78235(14) 0.6441(4) 0.8676(3) 0.0779(16) Uani 1 1 d . . .
F4 F 0.55181(14) 0.5481(3) 0.7386(2) 0.0627(14) Uani 1 1 d . . .
F5 F 0.58530(16) 0.4059(3) 0.77417(15) 0.0485(11) Uani 1 1 d . . .
F6 F 0.60989(15) 0.4900(3) 0.71229(18) 0.0546(11) Uani 1 1 d U . .
C24 C 0.58278(17) 0.9115(4) 0.7824(2) 0.0237(13) Uani 1 1 d D . .
F7 F 0.59178(12) 0.8517(3) 0.74188(14) 0.0339(10) Uani 0.974(5) 1 d PD A 1
F8 F 0.58912(16) 1.0092(3) 0.76928(16) 0.0522(13) Uani 0.974(5) 1 d PD A 1
F9 F 0.53705(12) 0.9007(4) 0.77674(16) 0.0487(12) Uani 0.974(5) 1 d PD A 1
F7' F 0.557(2) 0.835(2) 0.7540(15) 0.0339(10) Uani 0.026(5) 1 d PD A 2
F8' F 0.6104(6) 0.940(7) 0.7518(14) 0.0522(13) Uani 0.026(5) 1 d PD A 2
F9' F 0.555(2) 0.991(5) 0.7828(8) 0.0487(12) Uani 0.026(5) 1 d PD A 2
F10 F 0.6657(2) 1.0217(4) 1.0293(2) 0.0792(16) Uani 1 1 d . A .
F11 F 0.67262(16) 1.1153(3) 0.9599(2) 0.0646(14) Uani 1 1 d . A .
F12 F 0.72703(13) 1.0104(3) 1.0024(2) 0.0548(12) Uani 1 1 d . A .
F13 F 0.59036(18) 0.7698(4) 1.1310(2) 0.0720(14) Uani 1 1 d . A .
F14 F 0.6026(2) 0.9265(5) 1.1052(3) 0.0897(17) Uani 1 1 d U A .
F15 F 0.65732(17) 0.8131(4) 1.1260(2) 0.0773(16) Uani 1 1 d . A .
C33 C 0.4943(2) 0.8543(4) 0.9038(3) 0.0367(16) Uani 1 1 d D . .
F16 F 0.50174(19) 0.9494(4) 0.8884(3) 0.072(2) Uani 0.854(6) 1 d PD B 1
F17 F 0.47529(16) 0.8027(4) 0.8520(2) 0.0551(15) Uani 0.854(6) 1 d PD B 1
F18 F 0.46024(17) 0.8527(6) 0.9273(2) 0.076(2) Uani 0.854(6) 1 d PD B 1
F16' F 0.4985(10) 0.9033(19) 0.8584(7) 0.072(2) Uani 0.146(6) 1 d PD B 2
F17' F 0.4611(7) 0.7848(15) 0.8896(11) 0.0551(15) Uani 0.146(6) 1 d PD B 2
F18' F 0.4838(9) 0.9233(17) 0.9383(9) 0.076(2) Uani 0.146(6) 1 d PD B 2
F19 F 0.87549(16) 0.5827(4) 0.6681(2) 0.0741(16) Uani 1 1 d . . .
F20 F 0.89795(19) 0.4544(4) 0.6245(2) 0.0804(17) Uani 1 1 d . . .
F21 F 0.93248(13) 0.4829(3) 0.71449(19) 0.0535(11) Uani 1 1 d . . .
F22 F 0.72234(15) 0.4145(3) 0.7516(2) 0.0522(11) Uani 1 1 d . . .
F23 F 0.69683(13) 0.3724(3) 0.66069(19) 0.0492(11) Uani 1 1 d . . .
F24 F 0.72646(15) 0.5258(3) 0.6859(2) 0.0622(13) Uani 1 1 d . . .
F25 F 0.9962(2) 0.0721(5) 0.9045(3) 0.0909(17) Uani 1 1 d U . .
F26 F 1.02555(15) 0.2212(4) 0.9318(2) 0.0737(16) Uani 1 1 d . . .
F27 F 1.02625(16) 0.1596(6) 0.8509(2) 0.096(2) Uani 1 1 d . . .
F28 F 0.84822(18) 0.4783(4) 0.8784(2) 0.0723(14) Uani 1 1 d U . .
F29 F 0.8856(2) 0.5359(3) 0.8226(2) 0.0714(15) Uani 1 1 d . . .
F30 F 0.92183(15) 0.5092(3) 0.91135(18) 0.0558(12) Uani 1 1 d . . .
F31 F 0.90656(19) -0.1985(4) 0.7752(2) 0.0785(15) Uani 1 1 d U . .
F32 F 0.89000(18) -0.2373(3) 0.8528(2) 0.0705(15) Uani 1 1 d . . .
F33 F 0.83725(14) -0.2430(3) 0.77055(19) 0.0507(11) Uani 1 1 d . . .
F34 F 0.81862(18) 0.0155(4) 0.95533(19) 0.0744(15) Uani 1 1 d . . .
F35 F 0.75411(17) 0.0140(5) 0.8860(2) 0.0880(19) Uani 1 1 d . . .
F36 F 0.7873(2) 0.1563(4) 0.9143(2) 0.0715(15) Uani 1 1 d . . .
O1 O 0.69243(12) 0.4680(3) 0.95872(16) 0.0214(8) Uani 1 1 d . . .
O2 O 0.70378(12) 0.6474(3) 1.01863(17) 0.0242(9) Uani 1 1 d . . .
O3 O 0.84174(14) 0.4946(4) 1.0051(2) 0.0457(12) Uani 1 1 d . . .
O4 O 0.60426(12) 0.5114(3) 0.96237(15) 0.0180(8) Uani 1 1 d . . .
O5 O 0.61893(14) 0.2152(3) 0.85635(17) 0.0264(9) Uani 1 1 d . . .
O6 O 0.69861(13) 0.6718(3) 0.89794(16) 0.0229(8) Uani 1 1 d . . .
O7 O 0.61308(13) 0.5652(3) 0.85337(16) 0.0197(8) Uani 1 1 d . . .
O8 O 0.61205(13) 0.7818(3) 0.85324(16) 0.0207(8) Uani 1 1 d . . .
O9 O 0.66200(13) 0.8430(3) 0.96429(16) 0.0240(9) Uani 1 1 d . . .
O10 O 0.61949(13) 0.7123(3) 1.02655(16) 0.0232(9) Uani 1 1 d . . .
O11 O 0.55598(13) 0.7291(3) 0.91787(17) 0.0253(9) Uani 1 1 d . . .
O12 O 0.80437(13) 0.1534(3) 0.62171(16) 0.0238(9) Uani 1 1 d . . .
O13 O 0.78046(12) 0.0626(3) 0.71137(16) 0.0226(9) Uani 1 1 d . . .
O14 O 0.65489(13) 0.1859(3) 0.56056(17) 0.0277(9) Uani 1 1 d . . .
O15 O 0.89184(13) 0.0986(3) 0.68816(17) 0.0289(9) Uani 1 1 d . . .
O16 O 0.88529(18) 0.2762(5) 0.5179(2) 0.0642(17) Uani 1 1 d . . .
O17 O 0.87241(14) 0.3146(3) 0.70038(18) 0.0325(10) Uani 1 1 d . . .
O18 O 0.78373(13) 0.2822(3) 0.71680(17) 0.0242(9) Uani 1 1 d . . .
O19 O 0.92667(13) 0.1600(3) 0.81393(18) 0.0290(9) Uani 1 1 d . . .
O20 O 0.86265(13) 0.3199(3) 0.81025(17) 0.0266(9) Uani 1 1 d . . .
O21 O 0.86632(13) -0.0126(3) 0.76966(18) 0.0265(9) Uani 1 1 d . . .
O22 O 0.82465(14) 0.1286(3) 0.82994(17) 0.0270(9) Uani 1 1 d . . .
N1 N 0.74805(16) 0.6304(4) 1.0239(2) 0.0245(11) Uani 1 1 d . . .
N2 N 0.81385(17) 0.5596(4) 1.0182(2) 0.0336(13) Uani 1 1 d . . .
N3 N 0.59528(15) 0.4214(3) 0.93522(19) 0.0174(10) Uani 1 1 d . . .
N4 N 0.60154(15) 0.2800(3) 0.88529(19) 0.0195(10) Uani 1 1 d . . .
N5 N 0.73775(15) 0.0841(3) 0.6796(2) 0.0195(10) Uani 1 1 d . . .
N6 N 0.67784(15) 0.1420(4) 0.6084(2) 0.0220(10) Uani 1 1 d . . .
N7 N 0.90416(16) 0.1405(4) 0.6456(2) 0.0300(12) Uani 1 1 d . . .
N8 N 0.90189(18) 0.2264(5) 0.5654(2) 0.0434(15) Uani 1 1 d . . .
C1 C 0.73929(19) 0.4732(4) 0.9613(3) 0.0251(13) Uani 1 1 d . . .
C2 C 0.7497(2) 0.3986(5) 0.9264(3) 0.0296(14) Uani 1 1 d . . .
H2 H 0.7797 0.3863 0.9206 0.036 Uiso 1 1 calc R . .
C3 C 0.70697(19) 0.3423(5) 0.9003(3) 0.0264(13) Uani 1 1 d . . .
H3 H 0.7027 0.2850 0.8737 0.032 Uiso 1 1 calc R . .
C4 C 0.67363(19) 0.3870(4) 0.9211(2) 0.0195(12) Uani 1 1 d . . .
C5 C 0.76569(19) 0.5529(5) 1.0001(3) 0.0267(13) Uani 1 1 d . . .
C6 C 0.8299(2) 0.6606(5) 1.0505(3) 0.0410(17) Uani 1 1 d . . .
C7 C 0.8399(3) 0.7357(6) 1.0052(4) 0.059(2) Uani 1 1 d . . .
H7A H 0.8621 0.7021 0.9874 0.089 Uiso 1 1 calc R . .
H7B H 0.8537 0.8013 1.0245 0.089 Uiso 1 1 calc R . .
H7C H 0.8102 0.7514 0.9748 0.089 Uiso 1 1 calc R . .
C8 C 0.8744(2) 0.6424(6) 1.1004(4) 0.059(2) Uani 1 1 d . . .
H8A H 0.8689 0.5863 1.1258 0.089 Uiso 1 1 calc R . .
H8B H 0.8831 0.7076 1.1231 0.089 Uiso 1 1 calc R . .
H8C H 0.9001 0.6216 1.0848 0.089 Uiso 1 1 calc R . .
C9 C 0.7856(2) 0.6905(5) 1.0683(3) 0.0356(16) Uani 1 1 d . . .
C10 C 0.7730(3) 0.8054(6) 1.0650(4) 0.056(2) Uani 1 1 d . . .
H10A H 0.7692 0.8314 1.0254 0.084 Uiso 1 1 calc R . .
H10B H 0.7981 0.8450 1.0929 0.084 Uiso 1 1 calc R . .
H10C H 0.7432 0.8148 1.0745 0.084 Uiso 1 1 calc R . .
C11 C 0.7865(3) 0.6445(6) 1.1276(3) 0.051(2) Uani 1 1 d . . .
H11A H 0.7554 0.6540 1.1337 0.076 Uiso 1 1 calc R . .
H11B H 0.8106 0.6808 1.1587 0.076 Uiso 1 1 calc R . .
H11C H 0.7940 0.5691 1.1285 0.076 Uiso 1 1 calc R . .
C12 C 0.62487(18) 0.3651(4) 0.9146(2) 0.0169(11) Uani 1 1 d . . .
C13 C 0.54604(18) 0.3769(4) 0.9188(2) 0.0208(12) Uani 1 1 d . . .
C14 C 0.5296(2) 0.3751(5) 0.9727(3) 0.0317(14) Uani 1 1 d . . .
H14A H 0.5515 0.3322 1.0030 0.048 Uiso 1 1 calc R . .
H14B H 0.4978 0.3446 0.9630 0.048 Uiso 1 1 calc R . .
H14C H 0.5290 0.4471 0.9872 0.048 Uiso 1 1 calc R . .
C15 C 0.5150(2) 0.4507(5) 0.8728(3) 0.0292(14) Uani 1 1 d . . .
H15A H 0.5172 0.5224 0.8886 0.044 Uiso 1 1 calc R . .
H15B H 0.4821 0.4267 0.8624 0.044 Uiso 1 1 calc R . .
H15C H 0.5258 0.4503 0.8379 0.044 Uiso 1 1 calc R . .
C16 C 0.55418(18) 0.2651(4) 0.8950(2) 0.0208(12) Uani 1 1 d . . .
C17 C 0.5189(2) 0.2325(5) 0.8376(3) 0.0349(16) Uani 1 1 d . . .
H17A H 0.5181 0.2859 0.8078 0.052 Uiso 1 1 calc R . .
H17B H 0.4874 0.2261 0.8428 0.052 Uiso 1 1 calc R . .
H17C H 0.5283 0.1645 0.8252 0.052 Uiso 1 1 calc R . .
C18 C 0.5601(2) 0.1768(5) 0.9400(3) 0.0336(15) Uani 1 1 d . . .
H18A H 0.5687 0.1113 0.9240 0.050 Uiso 1 1 calc R . .
H18B H 0.5303 0.1667 0.9493 0.050 Uiso 1 1 calc R . .
H18C H 0.5851 0.1958 0.9757 0.050 Uiso 1 1 calc R . .
C19 C 0.7456(2) 0.6964(6) 0.8364(3) 0.0412(17) Uani 1 1 d . . .
C20 C 0.7001(2) 0.6572(4) 0.8469(3) 0.0263(13) Uani 1 1 d . . .
C21 C 0.6668(2) 0.6088(5) 0.8003(3) 0.0261(13) Uani 1 1 d . . .
H21 H 0.6717 0.6071 0.7629 0.031 Uiso 1 1 calc R . .
C22 C 0.6265(2) 0.5631(4) 0.8080(2) 0.0224(12) Uani 1 1 d . . .
C23 C 0.5931(2) 0.5014(5) 0.7574(2) 0.0288(14) Uani 1 1 d . . .
C25 C 0.6114(2) 0.8774(5) 0.8446(2) 0.0256(13) Uani 1 1 d D A .
C26 C 0.6335(2) 0.9581(4) 0.8840(3) 0.0293(14) Uani 1 1 d . . .
H26 H 0.6319 1.0294 0.8715 0.035 Uiso 1 1 calc R A .
C27 C 0.6576(2) 0.9312(5) 0.9415(3) 0.0276(13) Uani 1 1 d . A .
C28 C 0.6808(2) 1.0204(4) 0.9832(3) 0.0305(15) Uani 1 1 d . . .
C29 C 0.6118(3) 0.8240(5) 1.1004(3) 0.0410(17) Uani 1 1 d . . .
C30 C 0.5979(2) 0.7900(5) 1.0370(3) 0.0333(15) Uani 1 1 d . A .
C31 C 0.5590(2) 0.8411(5) 0.9971(3) 0.0364(15) Uani 1 1 d . . .
H31 H 0.5459 0.9026 1.0088 0.044 Uiso 1 1 calc R A .
C32 C 0.5398(2) 0.8018(5) 0.9406(3) 0.0319(15) Uani 1 1 d . A .
C34 C 0.75684(18) 0.1773(4) 0.5991(2) 0.0209(12) Uani 1 1 d . . .
C35 C 0.7497(2) 0.2402(5) 0.5519(3) 0.0281(14) Uani 1 1 d . . .
H35 H 0.7202 0.2674 0.5286 0.034 Uiso 1 1 calc R . .
C36 C 0.7943(2) 0.2580(5) 0.5436(3) 0.0330(15) Uani 1 1 d . . .
H36 H 0.8006 0.2995 0.5137 0.040 Uiso 1 1 calc R . .
C37 C 0.8261(2) 0.2051(5) 0.5860(3) 0.0263(13) Uani 1 1 d . . .
C38 C 0.72581(18) 0.1349(4) 0.6287(2) 0.0192(12) Uani 1 1 d . . .
C39 C 0.6961(2) 0.0604(5) 0.7015(3) 0.0280(14) Uani 1 1 d . . .
C40 C 0.6983(2) 0.1423(6) 0.7503(3) 0.0382(16) Uani 1 1 d . . .
H40A H 0.7289 0.1368 0.7805 0.057 Uiso 1 1 calc R . .
H40B H 0.6728 0.1284 0.7677 0.057 Uiso 1 1 calc R . .
H40C H 0.6947 0.2134 0.7336 0.057 Uiso 1 1 calc R . .
C41 C 0.7010(2) -0.0488(5) 0.7270(3) 0.0359(16) Uani 1 1 d . . .
H41A H 0.7048 -0.0996 0.6979 0.054 Uiso 1 1 calc R . .
H41B H 0.6726 -0.0664 0.7381 0.054 Uiso 1 1 calc R . .
H41C H 0.7287 -0.0516 0.7617 0.054 Uiso 1 1 calc R . .
C42 C 0.65410(19) 0.0804(5) 0.6456(2) 0.0238(13) Uani 1 1 d . . .
C43 C 0.6365(2) -0.0207(5) 0.6109(3) 0.0379(16) Uani 1 1 d . . .
H43A H 0.6136 -0.0027 0.5733 0.057 Uiso 1 1 calc R . .
H43B H 0.6212 -0.0660 0.6332 0.057 Uiso 1 1 calc R . .
H43C H 0.6633 -0.0582 0.6041 0.057 Uiso 1 1 calc R . .
C44 C 0.6127(2) 0.1416(6) 0.6531(3) 0.0434(17) Uani 1 1 d . . .
H44A H 0.6234 0.2115 0.6692 0.065 Uiso 1 1 calc R . .
H44B H 0.5991 0.1037 0.6799 0.065 Uiso 1 1 calc R . .
H44C H 0.5887 0.1496 0.6151 0.065 Uiso 1 1 calc R . .
C45 C 0.8761(2) 0.1894(5) 0.5995(3) 0.0317(15) Uani 1 1 d . . .
C46 C 0.9522(2) 0.1875(7) 0.5857(3) 0.050(2) Uani 1 1 d . . .
C47 C 0.9548(3) 0.1005(8) 0.5430(3) 0.069(3) Uani 1 1 d . . .
H47A H 0.9318 0.0452 0.5437 0.103 Uiso 1 1 calc R . .
H47B H 0.9867 0.0703 0.5544 0.103 Uiso 1 1 calc R . .
H47C H 0.9475 0.1298 0.5035 0.103 Uiso 1 1 calc R . .
C48 C 0.9854(3) 0.2775(9) 0.5823(4) 0.077(3) Uani 1 1 d . . .
H48A H 0.9783 0.3012 0.5416 0.116 Uiso 1 1 calc R . .
H48B H 1.0182 0.2528 0.5962 0.116 Uiso 1 1 calc R . .
H48C H 0.9810 0.3362 0.6067 0.116 Uiso 1 1 calc R . .
C49 C 0.9560(2) 0.1479(6) 0.6487(3) 0.0419(18) Uani 1 1 d . . .
C50 C 0.9777(2) 0.2268(8) 0.6976(3) 0.060(2) Uani 1 1 d . . .
H50A H 0.9598 0.2928 0.6898 0.090 Uiso 1 1 calc R . .
H50B H 1.0107 0.2406 0.6992 0.090 Uiso 1 1 calc R . .
H50C H 0.9767 0.1975 0.7350 0.090 Uiso 1 1 calc R . .
C51 C 0.9787(2) 0.0405(7) 0.6648(3) 0.056(2) Uani 1 1 d . . .
H51A H 0.9748 0.0177 0.7022 0.084 Uiso 1 1 calc R . .
H51B H 1.0125 0.0450 0.6684 0.084 Uiso 1 1 calc R . .
H51C H 0.9636 -0.0106 0.6343 0.084 Uiso 1 1 calc R . .
C52 C 0.8905(3) 0.4832(6) 0.6741(3) 0.0451(19) Uani 1 1 d . . .
C53 C 0.8564(2) 0.4062(5) 0.6903(3) 0.0318(15) Uani 1 1 d . . .
C54 C 0.8128(2) 0.4444(5) 0.6915(3) 0.0338(16) Uani 1 1 d . . .
H54 H 0.8054 0.5170 0.6839 0.041 Uiso 1 1 calc R . .
C55 C 0.7799(2) 0.3780(5) 0.7035(3) 0.0262(13) Uani 1 1 d . . .
C56 C 0.7309(2) 0.4241(5) 0.7004(3) 0.0368(16) Uani 1 1 d . . .
C57 C 1.0009(2) 0.1679(6) 0.8856(3) 0.0464(19) Uani 1 1 d . . .
C58 C 0.9517(2) 0.2154(5) 0.8557(3) 0.0286(14) Uani 1 1 d . . .
C59 C 0.9412(2) 0.3129(5) 0.8744(3) 0.0292(14) Uani 1 1 d . . .
H59 H 0.9641 0.3489 0.9048 0.035 Uiso 1 1 calc R . .
C60 C 0.8973(2) 0.3584(5) 0.8489(2) 0.0251(13) Uani 1 1 d . . .
C61 C 0.8883(2) 0.4710(5) 0.8663(3) 0.0339(15) Uani 1 1 d . . .
C62 C 0.8738(2) -0.1889(5) 0.8021(3) 0.0351(16) Uani 1 1 d . . .
C63 C 0.86061(19) -0.0737(5) 0.8082(3) 0.0270(14) Uani 1 1 d . . .
C64 C 0.8417(2) -0.0511(5) 0.8535(3) 0.0312(14) Uani 1 1 d . . .
H64 H 0.8412 -0.1048 0.8809 0.037 Uiso 1 1 calc R . .
C65 C 0.8237(2) 0.0472(5) 0.8597(3) 0.0289(14) Uani 1 1 d . . .
C66 C 0.7969(3) 0.0598(5) 0.9051(3) 0.0397(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
Dy1 O9 2.340(4) . ?
Dy1 O6 2.345(4) . ?
Dy1 O7 2.352(4) . ?
Dy1 O11 2.366(4) . ?
Dy1 O10 2.367(4) . ?
Dy1 O4 2.371(4) . ?
Dy1 O2 2.375(4) . ?
Dy1 O8 2.388(4) . ?
Dy2 O22 2.322(4) . ?
Dy2 O19 2.340(4) . ?
Dy2 O15 2.359(4) . ?
Dy2 O21 2.367(4) . ?
Dy2 O18 2.371(4) . ?
Dy2 O20 2.372(4) . ?
Dy2 O17 2.392(4) . ?
Dy2 O13 2.398(4) . ?
F1 C19 1.318(8) . ?
F2 C19 1.334(8) . ?
F3 C19 1.303(8) . ?
F4 C23 1.311(7) . ?
F5 C23 1.318(7) . ?
F6 C23 1.324(7) . ?
C24 F9' 1.301(5) . ?
C24 F7' 1.303(5) . ?
C24 F8' 1.303(5) . ?
C24 F8 1.305(5) . ?
C24 F7 1.320(5) . ?
C24 F9 1.327(5) . ?
C24 C25 1.541(7) . ?
F10 C28 1.307(8) . ?
F11 C28 1.320(7) . ?
F12 C28 1.315(7) . ?
F13 C29 1.300(8) . ?
F14 C29 1.340(8) . ?
F15 C29 1.312(8) . ?
C33 F17' 1.288(5) . ?
C33 F16' 1.291(5) . ?
C33 F18 1.293(6) . ?
C33 F16 1.300(6) . ?
C33 F18' 1.302(5) . ?
C33 F17 1.369(6) . ?
C33 C32 1.524(8) . ?
F19 C52 1.331(9) . ?
F20 C52 1.323(9) . ?
F21 C52 1.330(8) . ?
F22 C56 1.330(8) . ?
F23 C56 1.334(7) . ?
F24 C56 1.332(7) . ?
F25 C57 1.319(9) . ?
F26 C57 1.318(8) . ?
F27 C57 1.280(9) . ?
F28 C61 1.304(8) . ?
F29 C61 1.315(8) . ?
F30 C61 1.323(7) . ?
F31 C62 1.321(8) . ?
F32 C62 1.316(8) . ?
F33 C62 1.314(7) . ?
F34 C66 1.311(8) . ?
F35 C66 1.345(8) . ?
F36 C66 1.290(8) . ?
O1 C4 1.370(6) . ?
O1 C1 1.373(6) . ?
O2 N1 1.297(6) . ?
O3 N2 1.271(7) . ?
O4 N3 1.302(5) . ?
O5 N4 1.278(6) . ?
O6 C20 1.251(7) . ?
O7 C22 1.264(7) . ?
O8 C25 1.229(7) . ?
O9 C27 1.235(7) . ?
O10 C30 1.240(7) . ?
O11 C32 1.237(7) . ?
O12 C37 1.379(7) . ?
O12 C34 1.383(6) . ?
O13 N5 1.297(5) . ?
O14 N6 1.273(6) . ?
O15 N7 1.294(6) . ?
O16 N8 1.266(7) . ?
O17 C53 1.251(7) . ?
O18 C55 1.253(7) . ?
O19 C58 1.267(7) . ?
O20 C60 1.259(7) . ?
O21 C63 1.254(7) . ?
O22 C65 1.259(7) . ?
N1 C5 1.319(8) . ?
N1 C9 1.500(7) . ?
N2 C5 1.364(7) . ?
N2 C6 1.500(8) . ?
N3 C12 1.333(7) . ?
N3 C13 1.502(7) . ?
N4 C12 1.359(7) . ?
N4 C16 1.501(7) . ?
N5 C38 1.329(7) . ?
N5 C39 1.508(7) . ?
N6 C38 1.361(7) . ?
N6 C42 1.507(7) . ?
N7 C45 1.323(8) . ?
N7 C49 1.519(7) . ?
N8 C45 1.357(8) . ?
N8 C46 1.505(9) . ?
C1 C2 1.357(8) . ?
C1 C5 1.438(8) . ?
C2 C3 1.426(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.356(8) . ?
C3 H3 0.9500 . ?
C4 C12 1.433(7) . ?
C6 C8 1.511(9) . ?
C6 C7 1.537(10) . ?
C6 C9 1.541(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(9) . ?
C9 C11 1.529(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.509(8) . ?
C13 C15 1.527(8) . ?
C13 C16 1.573(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.517(8) . ?
C16 C18 1.528(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.526(9) . ?
C20 C21 1.393(8) . ?
C21 C22 1.387(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.533(8) . ?
C25 C26 1.414(8) . ?
C26 C27 1.392(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.530(8) . ?
C29 C30 1.513(9) . ?
C30 C31 1.416(9) . ?
C31 C32 1.396(9) . ?
C31 H31 0.9500 . ?
C34 C35 1.348(8) . ?
C34 C38 1.423(8) . ?
C35 C36 1.411(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.342(8) . ?
C36 H36 0.9500 . ?
C37 C45 1.433(8) . ?
C39 C41 1.503(8) . ?
C39 C40 1.550(9) . ?
C39 C42 1.554(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.506(9) . ?
C42 C43 1.533(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 C47 1.523(12) . ?
C46 C48 1.525(11) . ?
C46 C49 1.561(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.518(11) . ?
C49 C50 1.529(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.534(9) . ?
C53 C54 1.389(9) . ?
C54 C55 1.382(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.545(9) . ?
C57 C58 1.541(9) . ?
C58 C59 1.382(9) . ?
C59 C60 1.387(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.533(9) . ?
C62 C63 1.530(8) . ?
C63 C64 1.391(9) . ?
C64 C65 1.381(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.534(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Dy1 O6 81.94(14) . . ?
O9 Dy1 O7 138.71(13) . . ?
O6 Dy1 O7 72.83(13) . . ?
O9 Dy1 O11 90.15(13) . . ?
O6 Dy1 O11 141.57(13) . . ?
O7 Dy1 O11 89.93(13) . . ?
O9 Dy1 O10 72.09(13) . . ?
O6 Dy1 O10 139.40(13) . . ?
O7 Dy1 O10 144.97(13) . . ?
O11 Dy1 O10 70.44(13) . . ?
O9 Dy1 O4 148.52(13) . . ?
O6 Dy1 O4 121.24(13) . . ?
O7 Dy1 O4 72.26(12) . . ?
O11 Dy1 O4 83.25(13) . . ?
O10 Dy1 O4 76.71(13) . . ?
O9 Dy1 O2 75.95(13) . . ?
O6 Dy1 O2 74.78(13) . . ?
O7 Dy1 O2 125.47(13) . . ?
O11 Dy1 O2 139.45(14) . . ?
O10 Dy1 O2 69.05(13) . . ?
O4 Dy1 O2 89.27(12) . . ?
O9 Dy1 O8 70.95(12) . . ?
O6 Dy1 O8 73.55(13) . . ?
O7 Dy1 O8 70.83(12) . . ?
O11 Dy1 O8 68.33(13) . . ?
O10 Dy1 O8 123.36(13) . . ?
O4 Dy1 O8 132.73(12) . . ?
O2 Dy1 O8 136.63(13) . . ?
O22 Dy2 O19 86.06(14) . . ?
O22 Dy2 O15 142.58(14) . . ?
O19 Dy2 O15 78.83(14) . . ?
O22 Dy2 O21 73.50(14) . . ?
O19 Dy2 O21 73.77(13) . . ?
O15 Dy2 O21 69.47(14) . . ?
O22 Dy2 O18 88.14(14) . . ?
O19 Dy2 O18 142.29(13) . . ?
O15 Dy2 O18 124.01(14) . . ?
O21 Dy2 O18 139.17(13) . . ?
O22 Dy2 O20 72.42(14) . . ?
O19 Dy2 O20 71.70(13) . . ?
O15 Dy2 O20 132.02(14) . . ?
O21 Dy2 O20 132.41(13) . . ?
O18 Dy2 O20 71.03(13) . . ?
O22 Dy2 O17 141.45(14) . . ?
O19 Dy2 O17 90.14(14) . . ?
O15 Dy2 O17 73.16(15) . . ?
O21 Dy2 O17 141.43(15) . . ?
O18 Dy2 O17 71.96(14) . . ?
O20 Dy2 O17 69.99(14) . . ?
O22 Dy2 O13 75.07(13) . . ?
O19 Dy2 O13 141.29(13) . . ?
O15 Dy2 O13 95.94(14) . . ?
O21 Dy2 O13 68.61(12) . . ?
O18 Dy2 O13 71.55(12) . . ?
O20 Dy2 O13 130.45(13) . . ?
O17 Dy2 O13 125.40(13) . . ?
F9' C24 F7' 107.3(8) . . ?
F9' C24 F8' 107.1(8) . . ?
F7' C24 F8' 106.9(8) . . ?
F9' C24 F8 54(4) . . ?
F7' C24 F8 133.5(9) . . ?
F8' C24 F8 56(4) . . ?
F9' C24 F7 135.7(9) . . ?
F7' C24 F7 54(4) . . ?
F8' C24 F7 57(4) . . ?
F8 C24 F7 107.1(4) . . ?
F9' C24 F9 57(4) . . ?
F7' C24 F9 56(4) . . ?
F8' C24 F9 139.8(9) . . ?
F8 C24 F9 106.8(4) . . ?
F7 C24 F9 106.7(4) . . ?
F9' C24 C25 112.2(8) . . ?
F7' C24 C25 111.6(8) . . ?
F8' C24 C25 111.4(8) . . ?
F8 C24 C25 115.0(4) . . ?
F7 C24 C25 112.1(4) . . ?
F9 C24 C25 108.8(4) . . ?
F17' C33 F16' 111.3(8) . . ?
F17' C33 F18 58.2(11) . . ?
F16' C33 F18 131.1(14) . . ?
F17' C33 F16 137.7(12) . . ?
F16' C33 F16 41.0(11) . . ?
F18 C33 F16 111.0(6) . . ?
F17' C33 F18' 108.7(8) . . ?
F16' C33 F18' 108.2(8) . . ?
F18 C33 F18' 51.0(11) . . ?
F16 C33 F18' 69.5(12) . . ?
F17' C33 F17 50.0(12) . . ?
F16' C33 F17 65.3(11) . . ?
F18 C33 F17 102.9(5) . . ?
F16 C33 F17 104.1(5) . . ?
F18' C33 F17 141.7(12) . . ?
F17' C33 C32 109.1(12) . . ?
F16' C33 C32 114.0(13) . . ?
F18 C33 C32 114.3(5) . . ?
F16 C33 C32 112.0(5) . . ?
F18' C33 C32 105.3(13) . . ?
F17 C33 C32 111.7(5) . . ?
C4 O1 C1 105.9(4) . . ?
N1 O2 Dy1 134.1(3) . . ?
N3 O4 Dy1 131.5(3) . . ?
C20 O6 Dy1 131.5(4) . . ?
C22 O7 Dy1 132.2(3) . . ?
C25 O8 Dy1 135.1(4) . . ?
C27 O9 Dy1 137.7(4) . . ?
C30 O10 Dy1 127.3(4) . . ?
C32 O11 Dy1 129.3(4) . . ?
C37 O12 C34 105.1(4) . . ?
N5 O13 Dy2 133.0(3) . . ?
N7 O15 Dy2 131.3(4) . . ?
C53 O17 Dy2 132.1(4) . . ?
C55 O18 Dy2 132.7(4) . . ?
C58 O19 Dy2 136.2(4) . . ?
C60 O20 Dy2 135.4(4) . . ?
C63 O21 Dy2 133.3(4) . . ?
C65 O22 Dy2 135.6(4) . . ?
O2 N1 C5 126.9(5) . . ?
O2 N1 C9 120.0(5) . . ?
C5 N1 C9 112.3(5) . . ?
O3 N2 C5 125.2(5) . . ?
O3 N2 C6 123.6(5) . . ?
C5 N2 C6 111.0(5) . . ?
O4 N3 C12 126.5(4) . . ?
O4 N3 C13 119.9(4) . . ?
C12 N3 C13 113.3(4) . . ?
O5 N4 C12 124.5(4) . . ?
O5 N4 C16 123.3(4) . . ?
C12 N4 C16 112.0(4) . . ?
O13 N5 C38 126.0(5) . . ?
O13 N5 C39 120.6(4) . . ?
C38 N5 C39 113.2(4) . . ?
O14 N6 C38 124.9(5) . . ?
O14 N6 C42 122.7(4) . . ?
C38 N6 C42 112.0(4) . . ?
O15 N7 C45 126.6(5) . . ?
O15 N7 C49 120.3(5) . . ?
C45 N7 C49 112.8(5) . . ?
O16 N8 C45 125.2(5) . . ?
O16 N8 C46 122.5(6) . . ?
C45 N8 C46 111.8(6) . . ?
C2 C1 O1 110.6(5) . . ?
C2 C1 C5 135.1(5) . . ?
O1 C1 C5 114.3(5) . . ?
C1 C2 C3 106.5(5) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
C4 C3 C2 106.1(5) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
C3 C4 O1 110.9(5) . . ?
C3 C4 C12 134.4(5) . . ?
O1 C4 C12 114.6(5) . . ?
N1 C5 N2 109.1(5) . . ?
N1 C5 C1 126.5(5) . . ?
N2 C5 C1 124.4(6) . . ?
N2 C6 C8 110.2(5) . . ?
N2 C6 C7 105.2(6) . . ?
C8 C6 C7 110.3(6) . . ?
N2 C6 C9 100.8(5) . . ?
C8 C6 C9 115.7(7) . . ?
C7 C6 C9 113.6(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 109.6(5) . . ?
C10 C9 C11 110.8(7) . . ?
N1 C9 C11 105.6(5) . . ?
C10 C9 C6 116.4(6) . . ?
N1 C9 C6 101.0(5) . . ?
C11 C9 C6 112.5(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 109.1(4) . . ?
N3 C12 C4 127.4(5) . . ?
N4 C12 C4 123.4(5) . . ?
N3 C13 C14 108.4(4) . . ?
N3 C13 C15 106.8(4) . . ?
C14 C13 C15 110.5(5) . . ?
N3 C13 C16 101.0(4) . . ?
C14 C13 C16 114.7(5) . . ?
C15 C13 C16 114.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 108.5(5) . . ?
N4 C16 C18 106.6(4) . . ?
C17 C16 C18 110.1(5) . . ?
N4 C16 C13 101.2(4) . . ?
C17 C16 C13 115.8(5) . . ?
C18 C16 C13 113.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3 C19 F1 106.5(6) . . ?
F3 C19 F2 109.7(6) . . ?
F1 C19 F2 104.3(6) . . ?
F3 C19 C20 111.6(6) . . ?
F1 C19 C20 110.8(6) . . ?
F2 C19 C20 113.6(6) . . ?
O6 C20 C21 128.8(5) . . ?
O6 C20 C19 113.7(5) . . ?
C21 C20 C19 117.5(6) . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O7 C22 C21 127.5(5) . . ?
O7 C22 C23 113.4(5) . . ?
C21 C22 C23 119.1(5) . . ?
F4 C23 F5 106.9(5) . . ?
F4 C23 F6 107.9(5) . . ?
F5 C23 F6 106.9(5) . . ?
F4 C23 C22 111.0(5) . . ?
F5 C23 C22 111.0(5) . . ?
F6 C23 C22 113.0(5) . . ?
O8 C25 C26 128.4(5) . . ?
O8 C25 C24 114.6(5) . . ?
C26 C25 C24 117.0(5) . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O9 C27 C26 127.9(6) . . ?
O9 C27 C28 114.3(5) . . ?
C26 C27 C28 117.7(5) . . ?
F10 C28 F12 106.7(5) . . ?
F10 C28 F11 106.3(6) . . ?
F12 C28 F11 106.0(5) . . ?
F10 C28 C27 111.2(5) . . ?
F12 C28 C27 112.1(5) . . ?
F11 C28 C27 114.0(5) . . ?
F13 C29 F15 106.7(6) . . ?
F13 C29 F14 108.6(6) . . ?
F15 C29 F14 105.6(6) . . ?
F13 C29 C30 112.5(6) . . ?
F15 C29 C30 112.0(6) . . ?
F14 C29 C30 111.1(6) . . ?
O10 C30 C31 126.3(6) . . ?
O10 C30 C29 115.2(6) . . ?
C31 C30 C29 118.1(6) . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O11 C32 C31 126.3(6) . . ?
O11 C32 C33 117.6(6) . . ?
C31 C32 C33 116.1(6) . . ?
C35 C34 O12 110.2(5) . . ?
C35 C34 C38 132.7(5) . . ?
O12 C34 C38 117.0(5) . . ?
C34 C35 C36 107.1(5) . . ?
C34 C35 H35 126.5 . . ?
C36 C35 H35 126.5 . . ?
C37 C36 C35 106.7(5) . . ?
C37 C36 H36 126.6 . . ?
C35 C36 H36 126.6 . . ?
C36 C37 O12 110.9(5) . . ?
C36 C37 C45 133.2(6) . . ?
O12 C37 C45 115.8(5) . . ?
N5 C38 N6 109.0(5) . . ?
N5 C38 C34 127.2(5) . . ?
N6 C38 C34 123.8(5) . . ?
C41 C39 N5 109.6(5) . . ?
C41 C39 C40 109.4(5) . . ?
N5 C39 C40 105.8(5) . . ?
C41 C39 C42 117.2(5) . . ?
N5 C39 C42 101.2(4) . . ?
C40 C39 C42 112.7(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 N6 110.0(5) . . ?
C44 C42 C43 109.7(5) . . ?
N6 C42 C43 104.9(5) . . ?
C44 C42 C39 116.8(5) . . ?
N6 C42 C39 101.6(4) . . ?
C43 C42 C39 112.8(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 N8 109.8(5) . . ?
N7 C45 C37 127.2(6) . . ?
N8 C45 C37 123.0(6) . . ?
N8 C46 C47 105.2(6) . . ?
N8 C46 C48 109.2(7) . . ?
C47 C46 C48 110.1(7) . . ?
N8 C46 C49 101.5(5) . . ?
C47 C46 C49 114.4(7) . . ?
C48 C46 C49 115.4(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 N7 108.8(6) . . ?
C51 C49 C50 109.8(6) . . ?
N7 C49 C50 105.5(5) . . ?
C51 C49 C46 115.8(6) . . ?
N7 C49 C46 101.0(5) . . ?
C50 C49 C46 115.0(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F20 C52 F21 106.5(7) . . ?
F20 C52 F19 107.7(6) . . ?
F21 C52 F19 106.9(6) . . ?
F20 C52 C53 110.4(6) . . ?
F21 C52 C53 110.9(5) . . ?
F19 C52 C53 114.1(6) . . ?
O17 C53 C54 128.4(6) . . ?
O17 C53 C52 113.7(6) . . ?
C54 C53 C52 117.9(6) . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
O18 C55 C54 128.8(6) . . ?
O18 C55 C56 113.2(5) . . ?
C54 C55 C56 118.0(5) . . ?
F22 C56 F24 107.3(6) . . ?
F22 C56 F23 107.6(6) . . ?
F24 C56 F23 107.2(5) . . ?
F22 C56 C55 110.7(5) . . ?
F24 C56 C55 113.4(6) . . ?
F23 C56 C55 110.4(5) . . ?
F27 C57 F26 107.5(6) . . ?
F27 C57 F25 106.9(7) . . ?
F26 C57 F25 105.8(7) . . ?
F27 C57 C58 112.8(6) . . ?
F26 C57 C58 113.7(6) . . ?
F25 C57 C58 109.8(6) . . ?
O19 C58 C59 128.2(6) . . ?
O19 C58 C57 113.6(5) . . ?
C59 C58 C57 118.1(6) . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
O20 C60 C59 128.0(6) . . ?
O20 C60 C61 113.0(5) . . ?
C59 C60 C61 119.0(5) . . ?
F28 C61 F29 106.8(6) . . ?
F28 C61 F30 107.8(6) . . ?
F29 C61 F30 105.8(5) . . ?
F28 C61 C60 111.8(5) . . ?
F29 C61 C60 109.9(5) . . ?
F30 C61 C60 114.4(5) . . ?
F33 C62 F32 107.4(5) . . ?
F33 C62 F31 105.6(6) . . ?
F32 C62 F31 106.7(5) . . ?
F33 C62 C63 111.3(5) . . ?
F32 C62 C63 113.0(6) . . ?
F31 C62 C63 112.3(5) . . ?
O21 C63 C64 128.3(6) . . ?
O21 C63 C62 115.2(6) . . ?
C64 C63 C62 116.3(5) . . ?
C65 C64 C63 121.8(6) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
O22 C65 C64 127.3(6) . . ?
O22 C65 C66 114.7(5) . . ?
C64 C65 C66 117.9(6) . . ?
F36 C66 F34 108.8(6) . . ?
F36 C66 F35 103.6(7) . . ?
F34 C66 F35 106.4(6) . . ?
F36 C66 C65 114.0(6) . . ?
F34 C66 C65 113.0(6) . . ?
F35 C66 C65 110.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Dy1 O2 N1 -93.8(4) . . . . ?
O6 Dy1 O2 N1 -8.5(4) . . . . ?
O7 Dy1 O2 N1 46.8(5) . . . . ?
O11 Dy1 O2 N1 -167.0(4) . . . . ?
O10 Dy1 O2 N1 -169.7(5) . . . . ?
O4 Dy1 O2 N1 114.3(4) . . . . ?
O8 Dy1 O2 N1 -52.8(5) . . . . ?
O9 Dy1 O4 N3 -174.8(3) . . . . ?
O6 Dy1 O4 N3 -42.2(4) . . . . ?
O7 Dy1 O4 N3 14.0(4) . . . . ?
O11 Dy1 O4 N3 106.1(4) . . . . ?
O10 Dy1 O4 N3 177.5(4) . . . . ?
O2 Dy1 O4 N3 -113.9(4) . . . . ?
O8 Dy1 O4 N3 54.1(4) . . . . ?
O9 Dy1 O6 C20 -121.6(5) . . . . ?
O7 Dy1 O6 C20 25.3(5) . . . . ?
O11 Dy1 O6 C20 -41.7(6) . . . . ?
O10 Dy1 O6 C20 -171.7(4) . . . . ?
O4 Dy1 O6 C20 81.2(5) . . . . ?
O2 Dy1 O6 C20 160.8(5) . . . . ?
O8 Dy1 O6 C20 -49.2(5) . . . . ?
O9 Dy1 O7 C22 30.8(5) . . . . ?
O6 Dy1 O7 C22 -24.2(4) . . . . ?
O11 Dy1 O7 C22 121.0(4) . . . . ?
O10 Dy1 O7 C22 175.2(4) . . . . ?
O4 Dy1 O7 C22 -156.1(5) . . . . ?
O2 Dy1 O7 C22 -80.3(5) . . . . ?
O8 Dy1 O7 C22 53.9(4) . . . . ?
O9 Dy1 O8 C25 -11.7(5) . . . . ?
O6 Dy1 O8 C25 -98.7(5) . . . . ?
O7 Dy1 O8 C25 -175.8(6) . . . . ?
O11 Dy1 O8 C25 86.3(5) . . . . ?
O10 Dy1 O8 C25 40.2(6) . . . . ?
O4 Dy1 O8 C25 143.7(5) . . . . ?
O2 Dy1 O8 C25 -54.0(6) . . . . ?
O6 Dy1 O9 C27 82.6(6) . . . . ?
O7 Dy1 O9 C27 30.4(7) . . . . ?
O11 Dy1 O9 C27 -59.7(6) . . . . ?
O10 Dy1 O9 C27 -129.0(6) . . . . ?
O4 Dy1 O9 C27 -136.9(5) . . . . ?
O2 Dy1 O9 C27 158.8(6) . . . . ?
O8 Dy1 O9 C27 7.3(6) . . . . ?
O9 Dy1 O10 C30 53.1(5) . . . . ?
O6 Dy1 O10 C30 106.0(5) . . . . ?
O7 Dy1 O10 C30 -103.0(5) . . . . ?
O11 Dy1 O10 C30 -43.6(5) . . . . ?
O4 Dy1 O10 C30 -131.1(5) . . . . ?
O2 Dy1 O10 C30 134.5(5) . . . . ?
O8 Dy1 O10 C30 1.7(5) . . . . ?
O9 Dy1 O11 C32 -30.1(5) . . . . ?
O6 Dy1 O11 C32 -107.3(5) . . . . ?
O7 Dy1 O11 C32 -168.8(5) . . . . ?
O10 Dy1 O11 C32 40.8(5) . . . . ?
O4 Dy1 O11 C32 119.0(5) . . . . ?
O2 Dy1 O11 C32 38.1(6) . . . . ?
O8 Dy1 O11 C32 -99.5(5) . . . . ?
O22 Dy2 O13 N5 107.3(4) . . . . ?
O19 Dy2 O13 N5 170.8(4) . . . . ?
O15 Dy2 O13 N5 -109.7(4) . . . . ?
O21 Dy2 O13 N5 -174.9(5) . . . . ?
O18 Dy2 O13 N5 14.3(4) . . . . ?
O20 Dy2 O13 N5 57.0(5) . . . . ?
O17 Dy2 O13 N5 -36.1(5) . . . . ?
O22 Dy2 O15 N7 -175.5(4) . . . . ?
O19 Dy2 O15 N7 -107.4(4) . . . . ?
O21 Dy2 O15 N7 175.9(4) . . . . ?
O18 Dy2 O15 N7 39.7(5) . . . . ?
O20 Dy2 O15 N7 -54.9(5) . . . . ?
O17 Dy2 O15 N7 -13.9(4) . . . . ?
O13 Dy2 O15 N7 111.4(4) . . . . ?
O22 Dy2 O17 C53 -39.3(6) . . . . ?
O19 Dy2 O17 C53 -123.2(5) . . . . ?
O15 Dy2 O17 C53 158.6(5) . . . . ?
O21 Dy2 O17 C53 173.3(4) . . . . ?
O18 Dy2 O17 C53 23.1(5) . . . . ?
O20 Dy2 O17 C53 -52.7(5) . . . . ?
O13 Dy2 O17 C53 73.3(5) . . . . ?
O22 Dy2 O18 C55 124.5(5) . . . . ?
O19 Dy2 O18 C55 43.4(6) . . . . ?
O15 Dy2 O18 C55 -76.0(5) . . . . ?
O21 Dy2 O18 C55 -173.7(5) . . . . ?
O20 Dy2 O18 C55 52.5(5) . . . . ?
O17 Dy2 O18 C55 -22.0(5) . . . . ?
O13 Dy2 O18 C55 -160.6(5) . . . . ?
O22 Dy2 O19 C58 -70.6(6) . . . . ?
O15 Dy2 O19 C58 143.8(6) . . . . ?
O21 Dy2 O19 C58 -144.6(6) . . . . ?
O18 Dy2 O19 C58 11.2(7) . . . . ?
O20 Dy2 O19 C58 2.1(5) . . . . ?
O17 Dy2 O19 C58 71.0(6) . . . . ?
O13 Dy2 O19 C58 -130.7(5) . . . . ?
O22 Dy2 O20 C60 97.0(5) . . . . ?
O19 Dy2 O20 C60 5.4(5) . . . . ?
O15 Dy2 O20 C60 -49.7(6) . . . . ?
O21 Dy2 O20 C60 50.9(6) . . . . ?
O18 Dy2 O20 C60 -168.8(5) . . . . ?
O17 Dy2 O20 C60 -91.7(5) . . . . ?
O13 Dy2 O20 C60 148.3(5) . . . . ?
O22 Dy2 O21 C63 -1.1(5) . . . . ?
O19 Dy2 O21 C63 89.5(5) . . . . ?
O15 Dy2 O21 C63 173.4(5) . . . . ?
O18 Dy2 O21 C63 -67.9(5) . . . . ?
O20 Dy2 O21 C63 44.7(5) . . . . ?
O17 Dy2 O21 C63 158.4(4) . . . . ?
O13 Dy2 O21 C63 -81.2(5) . . . . ?
O19 Dy2 O22 C65 -74.9(5) . . . . ?
O15 Dy2 O22 C65 -9.0(6) . . . . ?
O21 Dy2 O22 C65 -0.6(5) . . . . ?
O18 Dy2 O22 C65 142.4(5) . . . . ?
O20 Dy2 O22 C65 -146.9(5) . . . . ?
O17 Dy2 O22 C65 -160.1(5) . . . . ?
O13 Dy2 O22 C65 71.0(5) . . . . ?
Dy1 O2 N1 C5 -55.7(8) . . . . ?
Dy1 O2 N1 C9 135.2(5) . . . . ?
Dy1 O4 N3 C12 51.7(6) . . . . ?
Dy1 O4 N3 C13 -121.8(4) . . . . ?
Dy2 O13 N5 C38 52.7(7) . . . . ?
Dy2 O13 N5 C39 -121.6(5) . . . . ?
Dy2 O15 N7 C45 -52.7(8) . . . . ?
Dy2 O15 N7 C49 120.1(5) . . . . ?
C4 O1 C1 C2 0.2(6) . . . . ?
C4 O1 C1 C5 -178.6(5) . . . . ?
O1 C1 C2 C3 -0.2(7) . . . . ?
C5 C1 C2 C3 178.3(6) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 O1 0.0(6) . . . . ?
C2 C3 C4 C12 -176.5(6) . . . . ?
C1 O1 C4 C3 -0.2(6) . . . . ?
C1 O1 C4 C12 177.1(4) . . . . ?
O2 N1 C5 N2 -177.3(5) . . . . ?
C9 N1 C5 N2 -7.5(7) . . . . ?
O2 N1 C5 C1 2.6(10) . . . . ?
C9 N1 C5 C1 172.4(6) . . . . ?
O3 N2 C5 N1 177.2(6) . . . . ?
C6 N2 C5 N1 -9.1(7) . . . . ?
O3 N2 C5 C1 -2.7(10) . . . . ?
C6 N2 C5 C1 171.0(6) . . . . ?
C2 C1 C5 N1 168.5(7) . . . . ?
O1 C1 C5 N1 -13.0(9) . . . . ?
C2 C1 C5 N2 -11.6(11) . . . . ?
O1 C1 C5 N2 166.8(5) . . . . ?
O3 N2 C6 C8 -42.9(9) . . . . ?
C5 N2 C6 C8 143.3(6) . . . . ?
O3 N2 C6 C7 76.1(7) . . . . ?
C5 N2 C6 C7 -97.8(6) . . . . ?
O3 N2 C6 C9 -165.6(6) . . . . ?
C5 N2 C6 C9 20.6(7) . . . . ?
O2 N1 C9 C10 -46.3(8) . . . . ?
C5 N1 C9 C10 143.1(6) . . . . ?
O2 N1 C9 C11 73.1(7) . . . . ?
C5 N1 C9 C11 -97.5(6) . . . . ?
O2 N1 C9 C6 -169.6(5) . . . . ?
C5 N1 C9 C6 19.8(7) . . . . ?
N2 C6 C9 C10 -140.9(6) . . . . ?
C8 C6 C9 C10 100.3(7) . . . . ?
C7 C6 C9 C10 -28.9(8) . . . . ?
N2 C6 C9 N1 -22.3(6) . . . . ?
C8 C6 C9 N1 -141.2(6) . . . . ?
C7 C6 C9 N1 89.7(6) . . . . ?
N2 C6 C9 C11 89.8(6) . . . . ?
C8 C6 C9 C11 -29.1(8) . . . . ?
C7 C6 C9 C11 -158.2(6) . . . . ?
O4 N3 C12 N4 -175.5(4) . . . . ?
C13 N3 C12 N4 -1.6(6) . . . . ?
O4 N3 C12 C4 4.6(8) . . . . ?
C13 N3 C12 C4 178.4(5) . . . . ?
O5 N4 C12 N3 174.0(5) . . . . ?
C16 N4 C12 N3 -10.9(6) . . . . ?
O5 N4 C12 C4 -6.0(8) . . . . ?
C16 N4 C12 C4 169.0(5) . . . . ?
C3 C4 C12 N3 -175.2(6) . . . . ?
O1 C4 C12 N3 8.4(8) . . . . ?
C3 C4 C12 N4 4.9(10) . . . . ?
O1 C4 C12 N4 -171.5(5) . . . . ?
O4 N3 C13 C14 -52.5(6) . . . . ?
C12 N3 C13 C14 133.3(5) . . . . ?
O4 N3 C13 C15 66.6(6) . . . . ?
C12 N3 C13 C15 -107.7(5) . . . . ?
O4 N3 C13 C16 -173.4(4) . . . . ?
C12 N3 C13 C16 12.3(6) . . . . ?
O5 N4 C16 C17 -44.9(7) . . . . ?
C12 N4 C16 C17 140.0(5) . . . . ?
O5 N4 C16 C18 73.7(6) . . . . ?
C12 N4 C16 C18 -101.4(5) . . . . ?
O5 N4 C16 C13 -167.2(4) . . . . ?
C12 N4 C16 C13 17.7(5) . . . . ?
N3 C13 C16 N4 -16.6(5) . . . . ?
C14 C13 C16 N4 -133.0(5) . . . . ?
C15 C13 C16 N4 97.7(5) . . . . ?
N3 C13 C16 C17 -133.7(5) . . . . ?
C14 C13 C16 C17 109.9(6) . . . . ?
C15 C13 C16 C17 -19.3(7) . . . . ?
N3 C13 C16 C18 97.3(5) . . . . ?
C14 C13 C16 C18 -19.1(7) . . . . ?
C15 C13 C16 C18 -148.4(5) . . . . ?
Dy1 O6 C20 C21 -19.0(9) . . . . ?
Dy1 O6 C20 C19 162.6(4) . . . . ?
F3 C19 C20 O6 64.5(8) . . . . ?
F1 C19 C20 O6 -53.9(7) . . . . ?
F2 C19 C20 O6 -170.8(6) . . . . ?
F3 C19 C20 C21 -114.1(7) . . . . ?
F1 C19 C20 C21 127.5(6) . . . . ?
F2 C19 C20 C21 10.6(9) . . . . ?
O6 C20 C21 C22 -4.0(9) . . . . ?
C19 C20 C21 C22 174.4(5) . . . . ?
Dy1 O7 C22 C21 16.1(8) . . . . ?
Dy1 O7 C22 C23 -164.3(3) . . . . ?
C20 C21 C22 O7 5.5(9) . . . . ?
C20 C21 C22 C23 -174.1(5) . . . . ?
O7 C22 C23 F4 65.5(6) . . . . ?
C21 C22 C23 F4 -114.8(6) . . . . ?
O7 C22 C23 F5 -53.2(7) . . . . ?
C21 C22 C23 F5 126.5(6) . . . . ?
O7 C22 C23 F6 -173.2(5) . . . . ?
C21 C22 C23 F6 6.5(8) . . . . ?
Dy1 O8 C25 C26 13.1(10) . . . . ?
Dy1 O8 C25 C24 -167.0(3) . . . . ?
F9' C24 C25 O8 134(4) . . . . ?
F7' C24 C25 O8 13(4) . . . . ?
F8' C24 C25 O8 -106(4) . . . . ?
F8 C24 C25 O8 -167.6(5) . . . . ?
F7 C24 C25 O8 -45.1(7) . . . . ?
F9 C24 C25 O8 72.7(6) . . . . ?
F9' C24 C25 C26 -47(4) . . . . ?
F7' C24 C25 C26 -167(4) . . . . ?
F8' C24 C25 C26 74(4) . . . . ?
F8 C24 C25 C26 12.3(7) . . . . ?
F7 C24 C25 C26 134.9(5) . . . . ?
F9 C24 C25 C26 -107.4(6) . . . . ?
O8 C25 C26 C27 -3.5(10) . . . . ?
C24 C25 C26 C27 176.5(5) . . . . ?
Dy1 O9 C27 C26 -3.6(10) . . . . ?
Dy1 O9 C27 C28 174.7(4) . . . . ?
C25 C26 C27 O9 -1.3(10) . . . . ?
C25 C26 C27 C28 -179.6(6) . . . . ?
O9 C27 C28 F10 -54.5(7) . . . . ?
C26 C27 C28 F10 123.9(6) . . . . ?
O9 C27 C28 F12 64.8(7) . . . . ?
C26 C27 C28 F12 -116.7(6) . . . . ?
O9 C27 C28 F11 -174.7(6) . . . . ?
C26 C27 C28 F11 3.8(9) . . . . ?
Dy1 O10 C30 C31 34.5(9) . . . . ?
Dy1 O10 C30 C29 -152.6(4) . . . . ?
F13 C29 C30 O10 -83.0(8) . . . . ?
F15 C29 C30 O10 37.2(9) . . . . ?
F14 C29 C30 O10 155.0(6) . . . . ?
F13 C29 C30 C31 90.5(7) . . . . ?
F15 C29 C30 C31 -149.3(6) . . . . ?
F14 C29 C30 C31 -31.5(9) . . . . ?
O10 C30 C31 C32 3.3(10) . . . . ?
C29 C30 C31 C32 -169.4(6) . . . . ?
Dy1 O11 C32 C31 -27.2(9) . . . . ?
Dy1 O11 C32 C33 152.8(4) . . . . ?
C30 C31 C32 O11 -7.4(10) . . . . ?
C30 C31 C32 C33 172.5(5) . . . . ?
F17' C33 C32 O11 60.5(14) . . . . ?
F16' C33 C32 O11 -64.6(14) . . . . ?
F18 C33 C32 O11 123.4(7) . . . . ?
F16 C33 C32 O11 -109.3(7) . . . . ?
F18' C33 C32 O11 177.1(13) . . . . ?
F17 C33 C32 O11 7.0(8) . . . . ?
F17' C33 C32 C31 -119.4(14) . . . . ?
F16' C33 C32 C31 115.4(14) . . . . ?
F18 C33 C32 C31 -56.6(8) . . . . ?
F16 C33 C32 C31 70.7(7) . . . . ?
F18' C33 C32 C31 -2.9(14) . . . . ?
F17 C33 C32 C31 -173.0(5) . . . . ?
C37 O12 C34 C35 0.1(6) . . . . ?
C37 O12 C34 C38 -178.9(5) . . . . ?
O12 C34 C35 C36 0.0(7) . . . . ?
C38 C34 C35 C36 178.7(6) . . . . ?
C34 C35 C36 C37 0.0(7) . . . . ?
C35 C36 C37 O12 0.1(7) . . . . ?
C35 C36 C37 C45 177.3(7) . . . . ?
C34 O12 C37 C36 -0.1(6) . . . . ?
C34 O12 C37 C45 -177.9(5) . . . . ?
O13 N5 C38 N6 179.6(5) . . . . ?
C39 N5 C38 N6 -5.7(6) . . . . ?
O13 N5 C38 C34 -1.0(9) . . . . ?
C39 N5 C38 C34 173.6(5) . . . . ?
O14 N6 C38 N5 -179.9(5) . . . . ?
C42 N6 C38 N5 -6.6(6) . . . . ?
O14 N6 C38 C34 0.8(9) . . . . ?
C42 N6 C38 C34 174.0(5) . . . . ?
C35 C34 C38 N5 -170.7(6) . . . . ?
O12 C34 C38 N5 7.9(8) . . . . ?
C35 C34 C38 N6 8.6(10) . . . . ?
O12 C34 C38 N6 -172.8(5) . . . . ?
O13 N5 C39 C41 -46.0(7) . . . . ?
C38 N5 C39 C41 139.0(5) . . . . ?
O13 N5 C39 C40 71.9(6) . . . . ?
C38 N5 C39 C40 -103.1(5) . . . . ?
O13 N5 C39 C42 -170.4(4) . . . . ?
C38 N5 C39 C42 14.6(6) . . . . ?
O14 N6 C42 C44 -47.0(7) . . . . ?
C38 N6 C42 C44 139.5(5) . . . . ?
O14 N6 C42 C43 70.9(6) . . . . ?
C38 N6 C42 C43 -102.5(5) . . . . ?
O14 N6 C42 C39 -171.4(5) . . . . ?
C38 N6 C42 C39 15.1(6) . . . . ?
C41 C39 C42 C44 104.9(7) . . . . ?
N5 C39 C42 C44 -136.0(5) . . . . ?
C40 C39 C42 C44 -23.4(8) . . . . ?
C41 C39 C42 N6 -135.5(5) . . . . ?
N5 C39 C42 N6 -16.4(5) . . . . ?
C40 C39 C42 N6 96.2(5) . . . . ?
C41 C39 C42 C43 -23.7(8) . . . . ?
N5 C39 C42 C43 95.4(5) . . . . ?
C40 C39 C42 C43 -152.0(5) . . . . ?
O15 N7 C45 N8 177.6(6) . . . . ?
C49 N7 C45 N8 4.4(8) . . . . ?
O15 N7 C45 C37 -1.2(11) . . . . ?
C49 N7 C45 C37 -174.4(6) . . . . ?
O16 N8 C45 N7 179.5(7) . . . . ?
C46 N8 C45 N7 8.0(8) . . . . ?
O16 N8 C45 C37 -1.6(11) . . . . ?
C46 N8 C45 C37 -173.1(6) . . . . ?
C36 C37 C45 N7 175.1(7) . . . . ?
O12 C37 C45 N7 -7.8(10) . . . . ?
C36 C37 C45 N8 -3.6(12) . . . . ?
O12 C37 C45 N8 173.5(6) . . . . ?
O16 N8 C46 C47 -68.4(9) . . . . ?
C45 N8 C46 C47 103.3(7) . . . . ?
O16 N8 C46 C48 49.8(9) . . . . ?
C45 N8 C46 C48 -138.5(7) . . . . ?
O16 N8 C46 C49 172.2(7) . . . . ?
C45 N8 C46 C49 -16.1(8) . . . . ?
O15 N7 C49 C51 50.1(8) . . . . ?
C45 N7 C49 C51 -136.2(6) . . . . ?
O15 N7 C49 C50 -67.6(8) . . . . ?
C45 N7 C49 C50 106.1(7) . . . . ?
O15 N7 C49 C46 172.3(6) . . . . ?
C45 N7 C49 C46 -14.0(8) . . . . ?
N8 C46 C49 C51 133.8(6) . . . . ?
C47 C46 C49 C51 21.0(8) . . . . ?
C48 C46 C49 C51 -108.3(8) . . . . ?
N8 C46 C49 N7 16.5(7) . . . . ?
C47 C46 C49 N7 -96.2(6) . . . . ?
C48 C46 C49 N7 134.5(7) . . . . ?
N8 C46 C49 C50 -96.4(7) . . . . ?
C47 C46 C49 C50 150.9(6) . . . . ?
C48 C46 C49 C50 21.6(10) . . . . ?
Dy2 O17 C53 C54 -18.2(9) . . . . ?
Dy2 O17 C53 C52 162.5(4) . . . . ?
F20 C52 C53 O17 63.9(7) . . . . ?
F21 C52 C53 O17 -53.9(8) . . . . ?
F19 C52 C53 O17 -174.6(6) . . . . ?
F20 C52 C53 C54 -115.5(7) . . . . ?
F21 C52 C53 C54 126.8(7) . . . . ?
F19 C52 C53 C54 6.0(9) . . . . ?
O17 C53 C54 C55 -1.8(10) . . . . ?
C52 C53 C54 C55 177.5(6) . . . . ?
Dy2 O18 C55 C54 15.8(9) . . . . ?
Dy2 O18 C55 C56 -164.7(4) . . . . ?
C53 C54 C55 O18 3.2(10) . . . . ?
C53 C54 C55 C56 -176.3(6) . . . . ?
O18 C55 C56 F22 59.8(7) . . . . ?
C54 C55 C56 F22 -120.7(6) . . . . ?
O18 C55 C56 F24 -179.6(5) . . . . ?
C54 C55 C56 F24 -0.1(9) . . . . ?
O18 C55 C56 F23 -59.3(7) . . . . ?
C54 C55 C56 F23 120.2(6) . . . . ?
Dy2 O19 C58 C59 -6.9(10) . . . . ?
Dy2 O19 C58 C57 177.3(4) . . . . ?
F27 C57 C58 O19 62.1(8) . . . . ?
F26 C57 C58 O19 -175.2(6) . . . . ?
F25 C57 C58 O19 -56.9(8) . . . . ?
F27 C57 C58 C59 -114.1(7) . . . . ?
F26 C57 C58 C59 8.6(10) . . . . ?
F25 C57 C58 C59 126.8(7) . . . . ?
O19 C58 C59 C60 4.6(10) . . . . ?
C57 C58 C59 C60 -179.8(6) . . . . ?
Dy2 O20 C60 C59 -8.7(10) . . . . ?
Dy2 O20 C60 C61 168.8(4) . . . . ?
C58 C59 C60 O20 3.1(10) . . . . ?
C58 C59 C60 C61 -174.3(6) . . . . ?
O20 C60 C61 F28 49.9(7) . . . . ?
C59 C60 C61 F28 -132.3(6) . . . . ?
O20 C60 C61 F29 -68.5(7) . . . . ?
C59 C60 C61 F29 109.3(6) . . . . ?
O20 C60 C61 F30 172.8(5) . . . . ?
C59 C60 C61 F30 -9.5(9) . . . . ?
Dy2 O21 C63 C64 -0.1(9) . . . . ?
Dy2 O21 C63 C62 176.3(3) . . . . ?
F33 C62 C63 O21 -90.8(6) . . . . ?
F32 C62 C63 O21 148.2(5) . . . . ?
F31 C62 C63 O21 27.4(8) . . . . ?
F33 C62 C63 C64 86.0(7) . . . . ?
F32 C62 C63 C64 -35.0(7) . . . . ?
F31 C62 C63 C64 -155.8(6) . . . . ?
O21 C63 C64 C65 3.5(10) . . . . ?
C62 C63 C64 C65 -172.9(5) . . . . ?
Dy2 O22 C65 C64 3.8(9) . . . . ?
Dy2 O22 C65 C66 -172.4(4) . . . . ?
C63 C64 C65 O22 -5.3(10) . . . . ?
C63 C64 C65 C66 170.8(6) . . . . ?
O22 C65 C66 F36 -13.0(8) . . . . ?
C64 C65 C66 F36 170.4(6) . . . . ?
O22 C65 C66 F34 -137.9(6) . . . . ?
C64 C65 C66 F34 45.5(8) . . . . ?
O22 C65 C66 F35 103.1(7) . . . . ?
C64 C65 C66 F35 -73.5(8) . . . . ?

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
C50 H50B F31 0.98 2.47 3.425(9) 165.6 2_756
C48 H48B F32 0.98 2.63 3.558(9) 157.8 2_756
C47 H47A O3 0.98 2.60 3.416(9) 141.0 4_565
C44 H44C F17' 0.98 2.24 2.792(10) 114.2 2_646
C44 H44B F8 0.98 2.55 3.494(8) 162.8 1_545
C43 H43A O4 0.98 2.59 3.402(7) 140.0 4_565
C41 H41B F8' 0.98 1.96 2.915(18) 163.2 1_545
C41 H41B F7 0.98 2.63 3.585(7) 163.7 1_545
C36 H36 F36 0.95 2.36 3.230(7) 151.5 4_565
C35 H35 F11 0.95 2.35 3.231(7) 153.6 4_575
C26 H26 O5 0.95 2.40 3.330(7) 167.0 1_565
C17 H17B F13 0.98 2.56 3.531(8) 171.2 3_667
C17 H17A F7' 0.98 2.35 2.929(14) 117.1 2_646
C17 H17A F9 0.98 2.63 3.479(8) 144.9 2_646
C10 H10B F19 0.98 2.62 3.588(8) 168.7 4_576
C10 H10A F12 0.98 2.57 3.105(8) 114.4 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.115
