# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1422641'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H53 Eu F21 N9 O8, 2(C3H6 O)'
_chemical_formula_sum            'C68 H65 Eu F21 N9 O10'
_chemical_formula_weight         1719.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1427(5)
_cell_length_b                   14.0537(7)
_cell_length_c                   26.7005(14)
_cell_angle_alpha                92.0840(10)
_cell_angle_beta                 96.8380(10)
_cell_angle_gamma                108.5420(10)
_cell_volume                     3571.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12596
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   0.866
_exptl_transmission_factor_max   0.896
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.997
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0.9054
_diffrn_reflns_number            25803
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.533
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12472
_reflns_number_gt                11103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7(Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+5.7204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12472
_refine_ls_number_parameters     1083
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F20B F 0.057(5) 0.235(4) 0.5260(18) 0.26(2) Uani 0.5 1 d . . P A 1
F2B F 0.059(4) 0.2878(19) 0.6260(13) 0.158(16) Uani 0.5 1 d . . P A 1
F1B F -0.072(3) 0.369(2) 0.6099(12) 0.106(9) Uani 0.5 1 d . . P A 1
F3B F 0.246(4) 0.395(3) 0.5708(11) 0.124(11) Uani 0.5 1 d . . P A 1
F4B F 0.176(5) 0.463(3) 0.5498(9) 0.190(19) Uani 0.5 1 d . U P A 2
F1AA F 0.4725(8) 1.0208(4) 0.6446(2) 0.139(3) Uani 1 1 d . . . . .
C17B C 0.1797(8) 0.4748(6) 0.6465(3) 0.075(2) Uani 1 1 d . . . . .
C2C C -0.0519(12) 0.4807(6) 0.7424(4) 0.098(3) Uani 1 1 d . . . . .
H2CA H -0.1203 0.4594 0.7126 0.147 Uiso 1 1 calc R U . . .
H2CB H -0.0887 0.4446 0.7702 0.147 Uiso 1 1 calc R U . . .
H2CC H 0.0321 0.4671 0.7363 0.147 Uiso 1 1 calc R U . . .
C1C C -0.0205(8) 0.5854(6) 0.7541(3) 0.0671(19) Uani 1 1 d . . . . .
H1CA H 0.0547 0.6075 0.7824 0.081 Uiso 1 1 calc R U . . .
H1CB H -0.1025 0.5974 0.7647 0.081 Uiso 1 1 calc R U . . .
Eu1 Eu 0.25676(3) 0.71711(2) 0.68866(2) 0.03729(11) Uani 1 1 d . . . . .
O1A O 0.4958(4) 0.7975(3) 0.72093(14) 0.0419(9) Uani 1 1 d . . . . .
O2 O 0.2752(4) 0.8888(3) 0.69677(14) 0.0404(9) Uani 1 1 d . . . . .
O1 O 0.2645(4) 0.7662(3) 0.77505(13) 0.0364(8) Uani 1 1 d . . . . .
C3A C 1.2133(5) 0.8579(4) 1.0586(2) 0.0335(11) Uani 1 1 d . . . . .
O1B O 0.3323(5) 0.5977(3) 0.72977(15) 0.0546(11) Uani 1 1 d . . . . .
N2A N 0.9757(4) 0.8626(3) 0.92100(17) 0.0352(10) Uani 1 1 d . . . . .
C17 C 0.3354(6) 0.9529(4) 0.7331(2) 0.0379(12) Uani 1 1 d . . . . .
N1A N 1.2848(5) 0.8543(3) 1.10390(17) 0.0395(10) Uani 1 1 d . . . . .
F1 F 0.4268(5) 1.1283(2) 0.75586(14) 0.0694(12) Uani 1 1 d . . . . .
O2C O 0.0205(4) 0.6442(3) 0.71282(15) 0.0492(10) Uani 1 1 d . . . . .
H2C H -0.0351 0.6191 0.6872 0.059 Uiso 1 1 calc R U . . .
O2A O 0.3967(4) 0.7307(3) 0.62424(15) 0.0506(10) Uani 1 1 d . . . . .
O2B O 0.1565(4) 0.5545(3) 0.64245(15) 0.0487(10) Uani 1 1 d . . . . .
O1W O 0.0902(5) 0.7370(3) 0.62002(17) 0.0627(12) Uani 1 1 d . . . . .
H1W H 0.0227 0.6851 0.6147 0.094 Uiso 1 1 d R U . . .
H2W H 0.0602 0.7949 0.6187 0.094 Uiso 1 1 d R U . . .
N2 N 0.6458(5) 0.8524(4) 1.02046(18) 0.0417(11) Uani 1 1 d . . . . .
N2B N 0.8713(5) 0.5043(3) 0.86830(17) 0.0395(10) Uani 1 1 d . . . . .
N3 N 0.5867(5) 0.7783(4) 0.99120(18) 0.0440(11) Uani 1 1 d . . . . .
N3A N 1.0146(4) 0.8435(3) 0.88035(18) 0.0392(10) Uani 1 1 d . . . . .
N3B N 0.7644(5) 0.4309(3) 0.85368(18) 0.0423(11) Uani 1 1 d . . . . .
F2A F 0.6877(5) 0.7491(5) 0.56690(16) 0.0940(16) Uani 1 1 d . . . . .
C11 C 0.4618(6) 0.9113(4) 0.88813(19) 0.0387(12) Uani 1 1 d . . . . .
H0AA H 0.4631 0.9758 0.8810 0.046 Uiso 1 1 calc R U . . .
C6A C 1.0621(5) 0.8617(4) 0.9647(2) 0.0345(11) Uani 1 1 d . . . . .
C12A C 0.7277(5) 0.8246(4) 0.7521(2) 0.0359(11) Uani 1 1 d . . . . .
C7AA C 1.0199(5) 0.8871(4) 1.0088(2) 0.0369(12) Uani 1 1 d . . . . .
H7AA H 0.9391 0.9054 1.0071 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4596(6) 0.7232(4) 0.9096(2) 0.0443(13) Uani 1 1 d . . . . .
H14 H 0.4587 0.6589 0.9170 0.053 Uiso 1 1 calc R U . . .
C9A C 0.9175(5) 0.8421(4) 0.8379(2) 0.0374(12) Uani 1 1 d . . . . .
C16A C 0.6339(6) 0.7863(4) 0.6598(2) 0.0443(13) Uani 1 1 d . . . . .
H16A H 0.7243 0.7965 0.6523 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3358(5) 0.8434(4) 0.80101(19) 0.0318(11) Uani 1 1 d . . . . .
N1B N 1.2618(5) 0.4559(3) 1.01836(19) 0.0444(11) Uani 1 1 d . . . . .
C3B C 1.1687(6) 0.4660(4) 0.9806(2) 0.0392(12) Uani 1 1 d . . . . .
C7A C 1.1827(5) 0.8356(4) 0.9671(2) 0.0363(12) Uani 1 1 d . . . . .
H7A H 1.2143 0.8194 0.9377 0.044 Uiso 1 1 calc R U . . .
F7AA F 0.2866(5) 1.0778(3) 0.68692(17) 0.0832(14) Uani 1 1 d . . . . .
C4A C 1.0917(5) 0.8864(4) 1.0543(2) 0.0371(12) Uani 1 1 d . . . . .
H4A H 1.0607 0.9049 1.0833 0.045 Uiso 1 1 calc R U . . .
C15A C 0.6135(6) 0.8031(4) 0.7096(2) 0.0395(12) Uani 1 1 d . . . . .
C6 C 0.7101(5) 0.8321(4) 1.0669(2) 0.0383(12) Uani 1 1 d . . . . .
C8A C 1.2555(5) 0.8339(4) 1.0139(2) 0.0367(12) Uani 1 1 d . . . . .
H8A H 1.3364 0.8158 1.0154 0.044 Uiso 1 1 calc R U . . .
C13A C 0.8528(6) 0.8098(4) 0.7490(2) 0.0431(13) Uani 1 1 d . . . . .
H13A H 0.8743 0.7930 0.7177 0.052 Uiso 1 1 calc R U . . .
C9B C 0.6620(6) 0.4551(4) 0.8212(2) 0.0404(12) Uani 1 1 d . . . . .
C12 C 0.3956(5) 0.8322(4) 0.85251(19) 0.0325(11) Uani 1 1 d . . . . .
C2AA C 0.9683(6) 0.4852(4) 0.9037(2) 0.0389(12) Uani 1 1 d . . . . .
C14A C 0.9473(6) 0.8194(4) 0.7916(2) 0.0438(13) Uani 1 1 d . . . . .
H14A H 1.0331 0.8102 0.7887 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7698(5) 0.9134(4) 1.1010(2) 0.0423(13) Uani 1 1 d . . . . .
H5 H 0.7662 0.9762 1.0924 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3675(6) 0.9398(4) 0.78250(19) 0.0363(11) Uani 1 1 d . . . . .
H16 H 0.4120 0.9962 0.8050 0.044 Uiso 1 1 calc R U . . .
C2A C 1.4035(6) 0.8190(4) 1.1077(2) 0.0449(13) Uani 1 1 d . . . . .
H2AA H 1.3733 0.7492 1.0957 0.067 Uiso 1 1 calc R U . . .
H2AB H 1.4457 0.8267 1.1424 0.067 Uiso 1 1 calc R U . . .
H2AC H 1.4710 0.8575 1.0876 0.067 Uiso 1 1 calc R U . . .
C17A C 0.5241(6) 0.7554(4) 0.6222(2) 0.0449(13) Uani 1 1 d . . . . .
C10 C 0.5257(6) 0.8968(4) 0.9337(2) 0.0429(13) Uani 1 1 d . . . . .
H10 H 0.5699 0.9513 0.9573 0.051 Uiso 1 1 calc R U . . .
C4B C 1.0485(6) 0.3866(4) 0.9623(2) 0.0443(14) Uani 1 1 d . . . . .
H4B H 1.0346 0.3247 0.9759 0.053 Uiso 1 1 calc R U . . .
F1A F 0.4787(6) 0.6584(4) 0.54566(17) 0.1017(17) Uani 1 1 d . . . . .
C12B C 0.4519(6) 0.4892(4) 0.7571(2) 0.0419(13) Uani 1 1 d . . . . .
C9 C 0.5251(5) 0.8025(4) 0.9446(2) 0.0383(12) Uani 1 1 d . . . . .
C11A C 0.7017(6) 0.8529(4) 0.7989(2) 0.0431(13) Uani 1 1 d . . . . .
H11A H 0.6186 0.8664 0.8014 0.052 Uiso 1 1 calc R U . . .
C15B C 0.3469(6) 0.5143(4) 0.7217(2) 0.0446(13) Uani 1 1 d . . . . .
C7B C 1.0877(6) 0.5634(4) 0.9202(2) 0.0489(14) Uani 1 1 d . . . . .
H7B H 1.1028 0.6240 0.9052 0.059 Uiso 1 1 calc R U . . .
F0AA F 0.6115(5) 1.0394(4) 0.7152(3) 0.1086(19) Uani 1 1 d . . . . .
C10A C 0.7932(6) 0.8616(4) 0.8413(2) 0.0453(13) Uani 1 1 d . . . . .
H10A H 0.7730 0.8805 0.8725 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3957(6) 0.7375(4) 0.8642(2) 0.0417(13) Uani 1 1 d . . . . .
H13 H 0.3515 0.6827 0.8406 0.050 Uiso 1 1 calc R U . . .
C8B C 1.1854(6) 0.5554(4) 0.9579(2) 0.0475(14) Uani 1 1 d . . . . .
H8B H 1.2647 0.6108 0.9686 0.057 Uiso 1 1 calc R U . . .
C5B C 0.9513(6) 0.3959(4) 0.9257(2) 0.0439(13) Uani 1 1 d . . . . .
H5B H 0.8713 0.3410 0.9151 0.053 Uiso 1 1 calc R U . . .
C1A C 1.2311(7) 0.8669(6) 1.1496(2) 0.0569(16) Uani 1 1 d . . . . .
H1AA H 1.2427 0.9367 1.1567 0.085 Uiso 1 1 calc R U . . .
H1AB H 1.2811 0.8441 1.1768 0.085 Uiso 1 1 calc R U . . .
H1AC H 1.1332 0.8282 1.1461 0.085 Uiso 1 1 calc R U . . .
C11B C 0.5530(6) 0.5670(4) 0.7854(2) 0.0442(13) Uani 1 1 d . . . . .
H11B H 0.5492 0.6320 0.7833 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8340(6) 0.9046(5) 1.1468(2) 0.0489(14) Uani 1 1 d . . . . .
H4 H 0.8735 0.9614 1.1694 0.059 Uiso 1 1 calc R U . . .
C1B C 1.3824(7) 0.5402(5) 1.0385(3) 0.0567(16) Uani 1 1 d . . . . .
H1BA H 1.4363 0.5659 1.0119 0.085 Uiso 1 1 calc R U . . .
H1BB H 1.4392 0.5190 1.0642 0.085 Uiso 1 1 calc R U . . .
H1BC H 1.3521 0.5920 1.0529 0.085 Uiso 1 1 calc R U . . .
C10B C 0.6594(6) 0.5517(4) 0.8165(2) 0.0424(13) Uani 1 1 d . . . . .
H10B H 0.7298 0.6059 0.8344 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7164(6) 0.7400(5) 1.0799(2) 0.0493(14) Uani 1 1 d . . . . .
H7 H 0.6743 0.6837 1.0572 0.059 Uiso 1 1 calc R U . . .
C2B C 1.2299(6) 0.3677(4) 1.0455(2) 0.0513(15) Uani 1 1 d . . . . .
H2BA H 1.1447 0.3594 1.0597 0.077 Uiso 1 1 calc R U . . .
H2BB H 1.3053 0.3743 1.0722 0.077 Uiso 1 1 calc R U . . .
H2BC H 1.2183 0.3101 1.0229 0.077 Uiso 1 1 calc R U . . .
C8 C 0.7830(6) 0.7302(5) 1.1254(3) 0.0561(17) Uani 1 1 d . . . . .
H8 H 0.7896 0.6678 1.1332 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3883(8) 1.0584(4) 0.7163(2) 0.0565(17) Uani 1 1 d . . . . .
C13B C 0.4545(7) 0.3933(5) 0.7623(3) 0.0583(17) Uani 1 1 d . . . . .
H13B H 0.3861 0.3392 0.7435 0.070 Uiso 1 1 calc R U . . .
C14B C 0.5571(7) 0.3772(4) 0.7950(3) 0.0564(17) Uani 1 1 d . . . . .
H14B H 0.5556 0.3115 0.7995 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8423(6) 0.8138(5) 1.1609(2) 0.0501(15) Uani 1 1 d . . . . .
C16B C 0.2688(8) 0.4487(5) 0.6819(3) 0.068(2) Uani 1 1 d . . . . .
H16B H 0.2763 0.3846 0.6787 0.082 Uiso 1 1 calc R U . . .
C18A C 0.5553(8) 0.7444(6) 0.5679(3) 0.0655(19) Uani 1 1 d . . . . .
N1 N 0.9103(6) 0.8056(5) 1.2066(2) 0.0740(18) Uani 1 1 d . . . . .
F5AA F 0.6870(9) 1.1745(6) 0.6488(3) 0.154(3) Uani 1 1 d . . . . .
F6AA F 0.5076(11) 1.2205(6) 0.6585(4) 0.178(4) Uani 1 1 d . . . . .
C19 C 0.5190(11) 1.0756(6) 0.6880(3) 0.082(3) Uani 1 1 d . . . . .
C2 C 0.9315(10) 0.7125(8) 1.2179(4) 0.100(3) Uani 1 1 d . . . . .
H2A H 0.8440 0.6586 1.2101 0.150 Uiso 1 1 calc R U . . .
H2B H 0.9660 0.7153 1.2532 0.150 Uiso 1 1 calc R U . . .
H2D H 0.9986 0.7010 1.1980 0.150 Uiso 1 1 calc R U . . .
C1 C 0.9827(9) 0.8925(8) 1.2403(3) 0.090(3) Uani 1 1 d . . . . .
H1A H 1.0457 0.9419 1.2228 0.135 Uiso 1 1 calc R U . . .
H1B H 1.0351 0.8741 1.2685 0.135 Uiso 1 1 calc R U . . .
H1C H 0.9159 0.9201 1.2524 0.135 Uiso 1 1 calc R U . . .
O1S O -0.0243(7) 0.8802(6) 0.6295(3) 0.104(2) Uani 1 1 d . . . . .
C1S C -0.062(2) 1.0306(12) 0.6192(7) 0.211(9) Uani 1 1 d . . . . .
H1SA H -0.1617 1.0006 0.6161 0.316 Uiso 1 1 calc R U . . .
H1SB H -0.0385 1.0821 0.5960 0.316 Uiso 1 1 calc R U . . .
H1SC H -0.0257 1.0598 0.6531 0.316 Uiso 1 1 calc R U . . .
C2S C 0.0014(11) 0.9533(9) 0.6074(4) 0.102(3) Uani 1 1 d . . . . .
C3S C 0.1046(18) 0.9683(12) 0.5730(5) 0.183(8) Uani 1 1 d . . . . .
H3SA H 0.1659 0.9301 0.5823 0.275 Uiso 1 1 calc R U . . .
H3SB H 0.1586 1.0385 0.5747 0.275 Uiso 1 1 calc R U . . .
H3SC H 0.0580 0.9464 0.5391 0.275 Uiso 1 1 calc R U . . .
O2S O 0.8317(6) 0.5858(4) 0.6250(2) 0.0785(15) Uani 1 1 d . . . . .
C5S C 0.7203(9) 0.5285(6) 0.6093(3) 0.076(2) Uani 1 1 d . . . . .
C6S C 0.6829(17) 0.4916(11) 0.5578(5) 0.174(7) Uani 1 1 d . . . . .
H6SA H 0.5830 0.4730 0.5489 0.261 Uiso 1 1 calc R U . . .
H6SB H 0.7120 0.4338 0.5525 0.261 Uiso 1 1 calc R U . . .
H6SC H 0.7284 0.5431 0.5370 0.261 Uiso 1 1 calc R U . . .
C4S C 0.6142(13) 0.4990(11) 0.6439(6) 0.159(6) Uani 1 1 d . . . . .
H4SA H 0.6528 0.5334 0.6768 0.238 Uiso 1 1 calc R U . . .
H4SB H 0.5872 0.4276 0.6466 0.238 Uiso 1 1 calc R U . . .
H4SC H 0.5334 0.5167 0.6310 0.238 Uiso 1 1 calc R U . . .
C19B C 0.142(2) 0.4136(14) 0.5889(10) 0.074(4) Uani 0.5 1 d . . P A 1
C18B C 0.069(2) 0.3838(12) 0.6148(6) 0.048(4) Uani 0.5 1 d . . P A 2
C22B C -0.061(5) 0.269(3) 0.5474(14) 0.120(14) Uani 0.5 1 d . . P A 1
F7B F -0.051(5) 0.353(3) 0.5021(17) 0.21(2) Uani 0.5 1 d . . P A 2
F5B F 0.111(2) 0.3045(18) 0.4863(7) 0.172(8) Uani 0.5 1 d . . P A 2
F3 F -0.057(3) 0.4016(18) 0.6030(13) 0.115(11) Uani 0.5 1 d . . P A 2
F4 F -0.158(3) 0.2004(14) 0.5531(8) 0.192(10) Uani 0.5 1 d . . P A 1
F4AA F 0.226(4) 0.336(3) 0.5817(14) 0.182(18) Uani 0.5 1 d . . P A 2
F8 F 0.031(3) 0.2904(19) 0.6318(10) 0.110(10) Uani 0.5 1 d . . P A 2
C20B C 0.013(3) 0.341(2) 0.5946(13) 0.101(7) Uani 0.5 1 d . . P A 1
F13 F 0.097(3) 0.470(2) 0.5497(11) 0.125(10) Uani 0.5 1 d . . P A 1
C21B C 0.124(4) 0.373(2) 0.5641(9) 0.124(12) Uani 0.5 1 d . U P A 2
F19 F -0.087(8) 0.310(3) 0.513(2) 0.24(3) Uani 0.5 1 d . . P A 1
C23B C 0.040(4) 0.304(3) 0.5236(11) 0.110(10) Uani 0.5 1 d . . P A 2
F3AA F -0.031(4) 0.227(3) 0.5331(9) 0.158(15) Uani 0.5 1 d . . P A 2
C20 C 0.5923(18) 1.1783(10) 0.6772(5) 0.135(5) Uani 1 1 d . . . . .
F9AA F 0.6629(9) 1.2306(5) 0.7193(3) 0.162(3) Uani 1 1 d . . . B 2
F21 F 0.6029(14) 0.9164(6) 0.5620(3) 0.209(5) Uani 1 1 d . . . . .
F22 F 0.3964(11) 0.8223(11) 0.5329(4) 0.269(8) Uani 1 1 d . . . . .
C19A C 0.5312(14) 0.8290(11) 0.5365(4) 0.115(4) Uani 1 1 d . . . . .
F23 F 0.541(2) 0.7604(9) 0.4649(4) 0.269(8) Uani 1 1 d . U . . .
F25 F 0.5319(17) 0.9079(9) 0.4662(4) 0.246(6) Uani 1 1 d . . . . .
C20A C 0.571(2) 0.8301(15) 0.4858(6) 0.167(8) Uani 1 1 d . U . . .
F24 F 0.7065(19) 0.8757(14) 0.4949(6) 0.306(8) 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
F20B C22B 1.57(7) . ?
F2B C20B 1.28(4) . ?
F1B C20B 1.16(4) . ?
F3B C19B 1.31(4) . ?
F4B C21B 1.30(4) . ?
F1AA C19 1.315(9) . ?
C17B O2B 1.222(8) . ?
C17B C16B 1.369(9) . ?
C17B C18B 1.547(18) . ?
C17B C19B 1.68(3) . ?
C2C C1C 1.418(11) . ?
C2C H2CA 0.9600 . ?
C2C H2CB 0.9600 . ?
C2C H2CC 0.9600 . ?
C1C O2C 1.424(8) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
Eu1 O1B 2.315(4) . y
Eu1 O2A 2.333(4) . y
Eu1 O2 2.360(3) . y
Eu1 O1A 2.364(4) . y
Eu1 O1 2.369(4) . y
Eu1 O2B 2.408(4) . y
Eu1 O1W 2.427(4) . y
Eu1 O2C 2.462(4) . y
Eu1 H1W 2.8063 . ?
O1A C15A 1.246(7) . ?
O2 C17 1.253(6) . ?
O1 C15 1.229(6) . ?
C3A N1A 1.346(7) . ?
C3A C8A 1.380(7) . ?
C3A C4A 1.406(7) . ?
O1B C15B 1.242(7) . ?
N2A N3A 1.247(6) . ?
N2A C6A 1.376(7) . ?
C17 C16 1.355(7) . ?
C17 C18 1.512(8) . ?
N1A C1A 1.421(8) . ?
N1A C2A 1.436(7) . ?
F1 C18 1.348(7) . ?
O2C H2C 0.8200 . ?
O2A C17A 1.235(7) . ?
O1W H1W 0.8200 . ?
O1W H2W 0.9554 . ?
N2 N3 1.219(6) . ?
N2 C6 1.413(7) . ?
N2B N3B 1.245(6) . ?
N2B C2AA 1.377(7) . ?
N3 C9 1.426(7) . ?
N3A C9A 1.407(7) . ?
N3B C9B 1.406(7) . ?
F2A C18A 1.327(8) . ?
C11 C10 1.361(8) . ?
C11 C12 1.374(7) . ?
C11 H0AA 0.9300 . ?
C6A C7AA 1.373(7) . ?
C6A C7A 1.379(7) . ?
C12A C13A 1.360(7) . ?
C12A C11A 1.377(8) . ?
C12A C15A 1.470(7) . ?
C7AA C4A 1.343(8) . ?
C7AA H7AA 0.9300 . ?
C14 C13 1.360(8) . ?
C14 C9 1.364(8) . ?
C14 H14 0.9300 . ?
C9A C14A 1.358(8) . ?
C9A C10A 1.384(7) . ?
C16A C17A 1.353(8) . ?
C16A C15A 1.393(8) . ?
C16A H16A 0.9300 . ?
C15 C16 1.411(7) . ?
C15 C12 1.470(7) . ?
N1B C3B 1.342(7) . ?
N1B C2B 1.424(8) . ?
N1B C1B 1.437(7) . ?
C3B C8B 1.384(8) . ?
C3B C4B 1.387(8) . ?
C7A C8A 1.377(8) . ?
C7A H7A 0.9300 . ?
F7AA C18 1.324(8) . ?
C4A H4A 0.9300 . ?
C6 C5 1.362(8) . ?
C6 C7 1.371(8) . ?
C8A H8A 0.9300 . ?
C13A C14A 1.370(8) . ?
C13A H13A 0.9300 . ?
C9B C14B 1.359(8) . ?
C9B C10B 1.376(7) . ?
C12 C13 1.378(7) . ?
C2AA C7B 1.364(8) . ?
C2AA C5B 1.375(8) . ?
C14A H14A 0.9300 . ?
C5 C4 1.346(8) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C17A C18A 1.534(9) . ?
C10 C9 1.366(8) . ?
C10 H10 0.9300 . ?
C4B C5B 1.344(8) . ?
C4B H4B 0.9300 . ?
F1A C18A 1.287(9) . ?
C12B C11B 1.364(8) . ?
C12B C13B 1.369(8) . ?
C12B C15B 1.475(8) . ?
C11A C10A 1.352(8) . ?
C11A H11A 0.9300 . ?
C15B C16B 1.368(8) . ?
C7B C8B 1.361(8) . ?
C7B H7B 0.9300 . ?
F0AA C19 1.353(11) . ?
C10A H10A 0.9300 . ?
C13 H13 0.9300 . ?
C8B H8B 0.9300 . ?
C5B H5B 0.9300 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C11B C10B 1.360(8) . ?
C11B H11B 0.9300 . ?
C4 C3 1.369(9) . ?
C4 H4 0.9300 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C10B H10B 0.9300 . ?
C7 C8 1.351(9) . ?
C7 H7 0.9300 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C8 C3 1.406(9) . ?
C8 H8 0.9300 . ?
C18 C19 1.561(12) . ?
C13B C14B 1.358(9) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C3 N1 1.356(8) . ?
C16B H16B 0.9300 . ?
C18A C19A 1.544(14) . ?
N1 C1 1.426(11) . ?
N1 C2 1.428(11) . ?
F5AA C20 1.306(17) . ?
F6AA C20 1.258(18) . ?
C19 C20 1.455(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2D 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1S C2S 1.175(12) . ?
C1S C2S 1.467(18) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S C3S 1.445(18) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
O2S C5S 1.176(9) . ?
C5S C6S 1.416(13) . ?
C5S C4S 1.471(15) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C19B C20B 1.41(3) . ?
C19B F13 1.45(3) . ?
C18B F8 1.36(3) . ?
C18B F3 1.38(3) . ?
C18B C21B 1.55(3) . ?
C22B F19 1.16(6) . ?
C22B F4 1.17(5) . ?
C22B C20B 1.54(5) . ?
F7B C23B 1.40(6) . ?
F5B C23B 1.30(4) . ?
F4AA C21B 1.34(6) . ?
C21B C23B 1.42(3) . ?
C23B F3AA 1.15(5) . ?
C20 F9AA 1.314(13) . ?
F21 C19A 1.325(14) . ?
F22 C19A 1.332(14) . ?
C19A C20A 1.45(2) . ?
F23 C20A 1.046(19) . ?
F25 C20A 1.37(2) . ?
C20A F24 1.31(2) . ?

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
O2B C17B C16B 130.1(6) . . ?
O2B C17B C18B 114.3(7) . . ?
C16B C17B C18B 114.0(8) . . ?
O2B C17B C19B 107.6(9) . . ?
C16B C17B C19B 117.7(8) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C2C C1C O2C 113.3(6) . . ?
C2C C1C H1CA 108.9 . . ?
O2C C1C H1CA 108.9 . . ?
C2C C1C H1CB 108.9 . . ?
O2C C1C H1CB 108.9 . . ?
H1CA C1C H1CB 107.7 . . ?
O1B Eu1 O2A 95.88(16) . . y
O1B Eu1 O2 141.63(13) . . y
O2A Eu1 O2 96.20(14) . . ?
O1B Eu1 O1A 73.68(15) . . y
O2A Eu1 O1A 69.47(13) . . y
O2 Eu1 O1A 76.82(13) . . ?
O1B Eu1 O1 77.34(13) . . ?
O2A Eu1 O1 142.56(13) . . ?
O2 Eu1 O1 71.04(12) . . ?
O1A Eu1 O1 73.32(12) . . ?
O1B Eu1 O2B 69.22(13) . . ?
O2A Eu1 O2B 77.65(15) . . ?
O2 Eu1 O2B 149.11(13) . . ?
O1A Eu1 O2B 126.68(13) . . ?
O1 Eu1 O2B 130.56(13) . . ?
O1B Eu1 O1W 142.86(15) . . y
O2A Eu1 O1W 82.10(16) . . y
O2 Eu1 O1W 74.99(14) . . y
O1A Eu1 O1W 137.06(15) . . ?
O1 Eu1 O1W 125.04(15) . . ?
O2B Eu1 O1W 74.18(14) . . ?
O1B Eu1 O2C 91.02(16) . . y
O2A Eu1 O2C 146.09(13) . . ?
O2 Eu1 O2C 98.74(14) . . ?
O1A Eu1 O2C 143.78(13) . . ?
O1 Eu1 O2C 71.33(13) . . ?
O2B Eu1 O2C 73.91(14) . . ?
O1W Eu1 O2C 72.74(15) . . ?
O1B Eu1 H1W 128.0 . . ?
O2A Eu1 H1W 89.0 . . ?
O2 Eu1 H1W 88.5 . . ?
O1A Eu1 H1W 152.0 . . ?
O1 Eu1 H1W 124.4 . . ?
O2B Eu1 H1W 61.4 . . ?
O1W Eu1 H1W 16.0 . . ?
O2C Eu1 H1W 61.3 . . ?
C15A O1A Eu1 138.6(3) . . ?
C17 O2 Eu1 128.6(3) . . ?
C15 O1 Eu1 130.9(3) . . ?
N1A C3A C8A 121.8(5) . . ?
N1A C3A C4A 121.7(5) . . ?
C8A C3A C4A 116.5(5) . . ?
C15B O1B Eu1 141.3(4) . . ?
N3A N2A C6A 116.6(4) . . ?
O2 C17 C16 129.7(5) . . ?
O2 C17 C18 112.3(5) . . ?
C16 C17 C18 117.7(5) . . ?
C3A N1A C1A 121.2(5) . . ?
C3A N1A C2A 121.0(5) . . ?
C1A N1A C2A 116.8(5) . . ?
C1C O2C Eu1 128.8(4) . . ?
C1C O2C H2C 109.5 . . ?
Eu1 O2C H2C 108.8 . . ?
C17A O2A Eu1 135.5(4) . . ?
C17B O2B Eu1 132.9(4) . . ?
Eu1 O1W H1W 109.3 . . ?
Eu1 O1W H2W 122.7 . . ?
H1W O1W H2W 110.8 . . ?
N3 N2 C6 114.4(5) . . ?
N3B N2B C2AA 115.2(4) . . ?
N2 N3 C9 112.5(5) . . ?
N2A N3A C9A 112.8(4) . . ?
N2B N3B C9B 113.7(4) . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H0AA 119.4 . . ?
C12 C11 H0AA 119.4 . . ?
C7AA C6A N2A 115.5(5) . . ?
C7AA C6A C7A 119.0(5) . . ?
N2A C6A C7A 125.5(5) . . ?
C13A C12A C11A 118.0(5) . . ?
C13A C12A C15A 124.0(5) . . ?
C11A C12A C15A 117.8(5) . . ?
C4A C7AA C6A 121.9(5) . . ?
C4A C7AA H7AA 119.0 . . ?
C6A C7AA H7AA 119.0 . . ?
C13 C14 C9 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C14A C9A C10A 119.0(5) . . ?
C14A C9A N3A 117.9(5) . . ?
C10A C9A N3A 123.1(5) . . ?
C17A C16A C15A 121.0(5) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
O1 C15 C16 122.8(5) . . ?
O1 C15 C12 117.3(4) . . ?
C16 C15 C12 119.8(4) . . ?
C3B N1B C2B 120.4(5) . . ?
C3B N1B C1B 120.6(5) . . ?
C2B N1B C1B 118.0(5) . . ?
N1B C3B C8B 122.6(5) . . ?
N1B C3B C4B 121.2(5) . . ?
C8B C3B C4B 116.2(5) . . ?
C8A C7A C6A 118.9(5) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C7AA C4A C3A 120.9(5) . . ?
C7AA C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
O1A C15A C16A 121.7(5) . . ?
O1A C15A C12A 115.9(5) . . ?
C16A C15A C12A 122.3(5) . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 N2 115.0(5) . . ?
C7 C6 N2 126.2(5) . . ?
C7A C8A C3A 122.7(5) . . ?
C7A C8A H8A 118.7 . . ?
C3A C8A H8A 118.7 . . ?
C12A C13A C14A 120.7(5) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C14B C9B C10B 119.1(5) . . ?
C14B C9B N3B 117.1(5) . . ?
C10B C9B N3B 123.7(5) . . ?
C11 C12 C13 118.1(5) . . ?
C11 C12 C15 124.0(5) . . ?
C13 C12 C15 117.7(5) . . ?
C7B C2AA C5B 117.5(5) . . ?
C7B C2AA N2B 116.9(5) . . ?
C5B C2AA N2B 125.5(5) . . ?
C9A C14A C13A 120.8(5) . . ?
C9A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C17 C16 C15 122.2(5) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O2A C17A C16A 130.0(6) . . ?
O2A C17A C18A 111.8(5) . . ?
C16A C17A C18A 118.1(6) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C5B C4B C3B 122.3(5) . . ?
C5B C4B H4B 118.9 . . ?
C3B C4B H4B 118.9 . . ?
C11B C12B C13B 118.8(5) . . ?
C11B C12B C15B 117.4(5) . . ?
C13B C12B C15B 123.8(5) . . ?
C14 C9 C10 119.4(5) . . ?
C14 C9 N3 115.6(5) . . ?
C10 C9 N3 125.0(5) . . ?
C10A C11A C12A 122.0(5) . . ?
C10A C11A H11A 119.0 . . ?
C12A C11A H11A 119.0 . . ?
O1B C15B C16B 121.5(5) . . ?
O1B C15B C12B 116.9(5) . . ?
C16B C15B C12B 121.6(5) . . ?
C8B C7B C2AA 121.9(5) . . ?
C8B C7B H7B 119.0 . . ?
C2AA C7B H7B 119.0 . . ?
C11A C10A C9A 119.3(5) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C7B C8B C3B 121.0(5) . . ?
C7B C8B H8B 119.5 . . ?
C3B C8B H8B 119.5 . . ?
C4B C5B C2AA 121.1(5) . . ?
C4B C5B H5B 119.4 . . ?
C2AA C5B H5B 119.4 . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C10B C11B C12B 121.5(5) . . ?
C10B C11B H11B 119.3 . . ?
C12B C11B H11B 119.3 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N1B C1B H1BA 109.5 . . ?
N1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C11B C10B C9B 119.3(5) . . ?
C11B C10B H10B 120.3 . . ?
C9B C10B H10B 120.3 . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
N1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C7 C8 C3 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
F7AA C18 F1 106.0(5) . . ?
F7AA C18 C17 110.0(6) . . ?
F1 C18 C17 111.7(5) . . ?
F7AA C18 C19 109.8(6) . . ?
F1 C18 C19 106.6(6) . . ?
C17 C18 C19 112.5(6) . . ?
C14B C13B C12B 119.9(6) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C9B 121.3(6) . . ?
C13B C14B H14B 119.4 . . ?
C9B C14B H14B 119.4 . . ?
N1 C3 C4 121.3(6) . . ?
N1 C3 C8 121.2(6) . . ?
C4 C3 C8 117.4(6) . . ?
C15B C16B C17B 121.8(6) . . ?
C15B C16B H16B 119.1 . . ?
C17B C16B H16B 119.1 . . ?
F1A C18A F2A 106.4(7) . . ?
F1A C18A C17A 111.0(6) . . ?
F2A C18A C17A 111.6(6) . . ?
F1A C18A C19A 109.3(7) . . ?
F2A C18A C19A 106.8(7) . . ?
C17A C18A C19A 111.6(7) . . ?
C3 N1 C1 120.8(7) . . ?
C3 N1 C2 119.9(7) . . ?
C1 N1 C2 118.4(6) . . ?
F1AA C19 F0AA 108.7(8) . . ?
F1AA C19 C20 108.0(7) . . ?
F0AA C19 C20 108.7(10) . . ?
F1AA C19 C18 105.7(7) . . ?
F0AA C19 C18 108.3(6) . . ?
C20 C19 C18 117.2(10) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2A C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 118.6(13) . . ?
O1S C2S C1S 119.2(14) . . ?
C3S C2S C1S 122.0(14) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S C5S C6S 122.1(11) . . ?
O2S C5S C4S 118.7(9) . . ?
C6S C5S C4S 119.1(11) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C4S H4SA 109.5 . . ?
C5S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C5S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
F3B C19B C20B 125(3) . . ?
F3B C19B F13 102(3) . . ?
C20B C19B F13 101(2) . . ?
F3B C19B C17B 116(2) . . ?
C20B C19B C17B 99(2) . . ?
F13 C19B C17B 113.0(17) . . ?
F8 C18B F3 104(2) . . ?
F8 C18B C17B 121.7(16) . . ?
F3 C18B C17B 111.3(14) . . ?
F8 C18B C21B 105.4(19) . . ?
F3 C18B C21B 107(2) . . ?
C17B C18B C21B 106.9(19) . . ?
F19 C22B F4 111(5) . . ?
F19 C22B C20B 113(4) . . ?
F4 C22B C20B 116(4) . . ?
F19 C22B F20B 97(5) . . ?
F4 C22B F20B 112(5) . . ?
C20B C22B F20B 106(3) . . ?
F1B C20B F2B 112(4) . . ?
F1B C20B C19B 118(3) . . ?
F2B C20B C19B 99(3) . . ?
F1B C20B C22B 107(4) . . ?
F2B C20B C22B 106(3) . . ?
C19B C20B C22B 115(3) . . ?
F4B C21B F4AA 111(4) . . ?
F4B C21B C23B 112(3) . . ?
F4AA C21B C23B 106(3) . . ?
F4B C21B C18B 107(3) . . ?
F4AA C21B C18B 98(2) . . ?
C23B C21B C18B 121(3) . . ?
F3AA C23B F5B 117(5) . . ?
F3AA C23B F7B 105(5) . . ?
F5B C23B F7B 99(3) . . ?
F3AA C23B C21B 118(3) . . ?
F5B C23B C21B 110(3) . . ?
F7B C23B C21B 104(4) . . ?
F6AA C20 F5AA 114.4(11) . . ?
F6AA C20 F9AA 108.6(14) . . ?
F5AA C20 F9AA 105.4(13) . . ?
F6AA C20 C19 111.2(13) . . ?
F5AA C20 C19 107.4(13) . . ?
F9AA C20 C19 109.6(10) . . ?
F21 C19A F22 106.2(14) . . ?
F21 C19A C20A 109.0(12) . . ?
F22 C19A C20A 108.6(12) . . ?
F21 C19A C18A 108.0(8) . . ?
F22 C19A C18A 109.1(9) . . ?
C20A C19A C18A 115.5(14) . . ?
F23 C20A F24 114(3) . . ?
F23 C20A F25 120.1(18) . . ?
F24 C20A F25 98.5(15) . . ?
F23 C20A C19A 116.4(16) . . ?
F24 C20A C19A 101.6(13) . . ?
F25 C20A C19A 102.9(18) . . ?

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
Eu1 O2 C17 C16 -23.4(9) . . . . ?
Eu1 O2 C17 C18 151.2(4) . . . . ?
C8A C3A N1A C1A -172.0(5) . . . . ?
C4A C3A N1A C1A 8.0(8) . . . . ?
C8A C3A N1A C2A -4.0(8) . . . . ?
C4A C3A N1A C2A 176.0(5) . . . . ?
C2C C1C O2C Eu1 -88.6(8) . . . . ?
C16B C17B O2B Eu1 4.1(15) . . . . ?
C18B C17B O2B Eu1 168.5(9) . . . . ?
C19B C17B O2B Eu1 -150.7(9) . . . . ?
C6 N2 N3 C9 -179.2(4) . . . . ?
C6A N2A N3A C9A 177.6(4) . . . . ?
C2AA N2B N3B C9B 174.4(5) . . . . ?
N3A N2A C6A C7AA 177.4(5) . . . . ?
N3A N2A C6A C7A -4.1(7) . . . . ?
N2A C6A C7AA C4A 177.9(5) . . . . ?
C7A C6A C7AA C4A -0.7(8) . . . . ?
N2A N3A C9A C14A -178.3(5) . . . . ?
N2A N3A C9A C10A 0.9(7) . . . . ?
Eu1 O1 C15 C16 38.8(7) . . . . ?
Eu1 O1 C15 C12 -137.9(4) . . . . ?
C2B N1B C3B C8B 170.5(6) . . . . ?
C1B N1B C3B C8B 2.4(9) . . . . ?
C2B N1B C3B C4B -8.8(8) . . . . ?
C1B N1B C3B C4B -176.9(6) . . . . ?
C7AA C6A C7A C8A 1.3(7) . . . . ?
N2A C6A C7A C8A -177.1(5) . . . . ?
C6A C7AA C4A C3A -0.8(8) . . . . ?
N1A C3A C4A C7AA -178.3(5) . . . . ?
C8A C3A C4A C7AA 1.7(7) . . . . ?
Eu1 O1A C15A C16A 25.0(9) . . . . ?
Eu1 O1A C15A C12A -152.8(4) . . . . ?
C17A C16A C15A O1A -5.3(9) . . . . ?
C17A C16A C15A C12A 172.4(5) . . . . ?
C13A C12A C15A O1A 163.5(5) . . . . ?
C11A C12A C15A O1A -10.4(7) . . . . ?
C13A C12A C15A C16A -14.3(8) . . . . ?
C11A C12A C15A C16A 171.8(5) . . . . ?
N3 N2 C6 C5 -176.6(5) . . . . ?
N3 N2 C6 C7 3.2(8) . . . . ?
C6A C7A C8A C3A -0.4(8) . . . . ?
N1A C3A C8A C7A 179.0(5) . . . . ?
C4A C3A C8A C7A -1.0(7) . . . . ?
C11A C12A C13A C14A 2.2(8) . . . . ?
C15A C12A C13A C14A -171.7(5) . . . . ?
N2B N3B C9B C14B 165.9(6) . . . . ?
N2B N3B C9B C10B -16.9(8) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C10 C11 C12 C15 -174.2(5) . . . . ?
O1 C15 C12 C11 -171.2(5) . . . . ?
C16 C15 C12 C11 12.0(8) . . . . ?
O1 C15 C12 C13 14.6(7) . . . . ?
C16 C15 C12 C13 -162.1(5) . . . . ?
N3B N2B C2AA C7B 179.2(5) . . . . ?
N3B N2B C2AA C5B -4.6(8) . . . . ?
C10A C9A C14A C13A -3.9(9) . . . . ?
N3A C9A C14A C13A 175.4(5) . . . . ?
C12A C13A C14A C9A 1.2(9) . . . . ?
C7 C6 C5 C4 -0.1(8) . . . . ?
N2 C6 C5 C4 179.6(5) . . . . ?
O2 C17 C16 C15 0.9(9) . . . . ?
C18 C17 C16 C15 -173.4(5) . . . . ?
O1 C15 C16 C17 -7.9(8) . . . . ?
C12 C15 C16 C17 168.7(5) . . . . ?
Eu1 O2A C17A C16A -0.9(10) . . . . ?
Eu1 O2A C17A C18A 177.0(4) . . . . ?
C15A C16A C17A O2A -5.8(10) . . . . ?
C15A C16A C17A C18A 176.5(6) . . . . ?
C12 C11 C10 C9 0.1(8) . . . . ?
N1B C3B C4B C5B 177.7(6) . . . . ?
C8B C3B C4B C5B -1.7(9) . . . . ?
C13 C14 C9 C10 0.1(9) . . . . ?
C13 C14 C9 N3 179.2(5) . . . . ?
C11 C10 C9 C14 -0.2(8) . . . . ?
C11 C10 C9 N3 -179.1(5) . . . . ?
N2 N3 C9 C14 178.7(5) . . . . ?
N2 N3 C9 C10 -2.4(8) . . . . ?
C13A C12A C11A C10A -3.0(9) . . . . ?
C15A C12A C11A C10A 171.3(5) . . . . ?
Eu1 O1B C15B C16B -24.3(11) . . . . ?
Eu1 O1B C15B C12B 156.0(5) . . . . ?
C11B C12B C15B O1B -19.9(8) . . . . ?
C13B C12B C15B O1B 161.3(6) . . . . ?
C11B C12B C15B C16B 160.4(7) . . . . ?
C13B C12B C15B C16B -18.4(10) . . . . ?
C5B C2AA C7B C8B -1.8(9) . . . . ?
N2B C2AA C7B C8B 174.7(6) . . . . ?
C12A C11A C10A C9A 0.3(9) . . . . ?
C14A C9A C10A C11A 3.1(9) . . . . ?
N3A C9A C10A C11A -176.1(5) . . . . ?
C9 C14 C13 C12 -0.1(9) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C15 C12 C13 C14 174.5(5) . . . . ?
C2AA C7B C8B C3B 1.4(10) . . . . ?
N1B C3B C8B C7B -179.0(6) . . . . ?
C4B C3B C8B C7B 0.4(9) . . . . ?
C3B C4B C5B C2AA 1.3(10) . . . . ?
C7B C2AA C5B C4B 0.5(9) . . . . ?
N2B C2AA C5B C4B -175.7(6) . . . . ?
C13B C12B C11B C10B 3.3(9) . . . . ?
C15B C12B C11B C10B -175.6(6) . . . . ?
C6 C5 C4 C3 0.3(9) . . . . ?
C12B C11B C10B C9B -2.8(9) . . . . ?
C14B C9B C10B C11B -0.6(9) . . . . ?
N3B C9B C10B C11B -177.7(5) . . . . ?
C5 C6 C7 C8 -1.3(9) . . . . ?
N2 C6 C7 C8 179.0(5) . . . . ?
C6 C7 C8 C3 2.5(9) . . . . ?
O2 C17 C18 F7AA 50.0(7) . . . . ?
C16 C17 C18 F7AA -134.7(6) . . . . ?
O2 C17 C18 F1 167.5(5) . . . . ?
C16 C17 C18 F1 -17.3(8) . . . . ?
O2 C17 C18 C19 -72.7(7) . . . . ?
C16 C17 C18 C19 102.6(7) . . . . ?
C11B C12B C13B C14B -0.4(10) . . . . ?
C15B C12B C13B C14B 178.4(6) . . . . ?
C12B C13B C14B C9B -3.0(11) . . . . ?
C10B C9B C14B C13B 3.5(10) . . . . ?
N3B C9B C14B C13B -179.2(6) . . . . ?
C5 C4 C3 N1 178.2(6) . . . . ?
C5 C4 C3 C8 0.9(9) . . . . ?
C7 C8 C3 N1 -179.6(6) . . . . ?
C7 C8 C3 C4 -2.3(9) . . . . ?
O1B C15B C16B C17B 5.8(13) . . . . ?
C12B C15B C16B C17B -174.5(7) . . . . ?
O2B C17B C16B C15B 2.3(16) . . . . ?
C18B C17B C16B C15B -162.1(11) . . . . ?
C19B C17B C16B C15B 155.0(11) . . . . ?
O2A C17A C18A F1A -47.6(8) . . . . ?
C16A C17A C18A F1A 130.5(7) . . . . ?
O2A C17A C18A F2A -166.1(6) . . . . ?
C16A C17A C18A F2A 12.0(9) . . . . ?
O2A C17A C18A C19A 74.5(8) . . . . ?
C16A C17A C18A C19A -107.4(8) . . . . ?
C4 C3 N1 C1 -3.7(10) . . . . ?
C8 C3 N1 C1 173.4(7) . . . . ?
C4 C3 N1 C2 -172.6(7) . . . . ?
C8 C3 N1 C2 4.5(10) . . . . ?
F7AA C18 C19 F1AA -53.6(8) . . . . ?
F1 C18 C19 F1AA -168.0(6) . . . . ?
C17 C18 C19 F1AA 69.2(8) . . . . ?
F7AA C18 C19 F0AA -169.9(6) . . . . ?
F1 C18 C19 F0AA 75.7(7) . . . . ?
C17 C18 C19 F0AA -47.1(8) . . . . ?
F7AA C18 C19 C20 66.7(10) . . . . ?
F1 C18 C19 C20 -47.7(11) . . . . ?
C17 C18 C19 C20 -170.5(9) . . . . ?
O2B C17B C19B F3B 119(2) . . . . ?
C16B C17B C19B F3B -40(3) . . . . ?
O2B C17B C19B C20B -104.5(16) . . . . ?
C16B C17B C19B C20B 97.1(17) . . . . ?
O2B C17B C19B F13 2(2) . . . . ?
C16B C17B C19B F13 -156.6(18) . . . . ?
O2B C17B C18B F8 -145(2) . . . . ?
C16B C17B C18B F8 22(3) . . . . ?
O2B C17B C18B F3 -22(2) . . . . ?
C16B C17B C18B F3 145.1(19) . . . . ?
O2B C17B C18B C21B 94.3(18) . . . . ?
C16B C17B C18B C21B -98.7(18) . . . . ?
F3B C19B C20B F1B -178(3) . . . . ?
F13 C19B C20B F1B -65(4) . . . . ?
C17B C19B C20B F1B 51(4) . . . . ?
F3B C19B C20B F2B 62(4) . . . . ?
F13 C19B C20B F2B 175(3) . . . . ?
C17B C19B C20B F2B -69(3) . . . . ?
F3B C19B C20B C22B -50(5) . . . . ?
F13 C19B C20B C22B 63(3) . . . . ?
C17B C19B C20B C22B 178(3) . . . . ?
F19 C22B C20B F1B 73(7) . . . . ?
F4 C22B C20B F1B -56(6) . . . . ?
F20B C22B C20B F1B 178(4) . . . . ?
F19 C22B C20B F2B -168(6) . . . . ?
F4 C22B C20B F2B 63(6) . . . . ?
F20B C22B C20B F2B -63(5) . . . . ?
F19 C22B C20B C19B -60(7) . . . . ?
F4 C22B C20B C19B 171(4) . . . . ?
F20B C22B C20B C19B 45(5) . . . . ?
F8 C18B C21B F4B -173(4) . . . . ?
F3 C18B C21B F4B 77(4) . . . . ?
C17B C18B C21B F4B -42(4) . . . . ?
F8 C18B C21B F4AA -58(3) . . . . ?
F3 C18B C21B F4AA -168(2) . . . . ?
C17B C18B C21B F4AA 73(2) . . . . ?
F8 C18B C21B C23B 57(4) . . . . ?
F3 C18B C21B C23B -53(4) . . . . ?
C17B C18B C21B C23B -172(3) . . . . ?
F4B C21B C23B F3AA -166(6) . . . . ?
F4AA C21B C23B F3AA 72(7) . . . . ?
C18B C21B C23B F3AA -38(8) . . . . ?
F4B C21B C23B F5B 55(6) . . . . ?
F4AA C21B C23B F5B -67(4) . . . . ?
C18B C21B C23B F5B -177(3) . . . . ?
F4B C21B C23B F7B -50(6) . . . . ?
F4AA C21B C23B F7B -172(4) . . . . ?
C18B C21B C23B F7B 78(4) . . . . ?
F1AA C19 C20 F6AA 71.9(15) . . . . ?
F0AA C19 C20 F6AA -170.4(10) . . . . ?
C18 C19 C20 F6AA -47.2(14) . . . . ?
F1AA C19 C20 F5AA -54.0(15) . . . . ?
F0AA C19 C20 F5AA 63.7(12) . . . . ?
C18 C19 C20 F5AA -173.0(9) . . . . ?
F1AA C19 C20 F9AA -168.0(12) . . . . ?
F0AA C19 C20 F9AA -50.3(16) . . . . ?
C18 C19 C20 F9AA 73.0(17) . . . . ?
F1A C18A C19A F21 175.4(10) . . . . ?
F2A C18A C19A F21 -69.9(12) . . . . ?
C17A C18A C19A F21 52.2(12) . . . . ?
F1A C18A C19A F22 60.3(13) . . . . ?
F2A C18A C19A F22 175.0(10) . . . . ?
C17A C18A C19A F22 -62.8(13) . . . . ?
F1A C18A C19A C20A -62.3(13) . . . . ?
F2A C18A C19A C20A 52.4(13) . . . . ?
C17A C18A C19A C20A 174.6(11) . . . . ?
F21 C19A C20A F23 165(2) . . . . ?
F22 C19A C20A F23 -79(3) . . . . ?
C18A C19A C20A F23 44(3) . . . . ?
F21 C19A C20A F24 41(2) . . . . ?
F22 C19A C20A F24 155.8(18) . . . . ?
C18A C19A C20A F24 -81.3(18) . . . . ?
F21 C19A C20A F25 -61.1(17) . . . . ?
F22 C19A C20A F25 54.2(17) . . . . ?
C18A C19A C20A F25 177.1(12) . . . . ?

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
C6S H6SC F5B 0.96 2.40 3.31(3) 159.7 2_666
C3S H3SB F24 0.96 2.55 3.195(17) 124.7 2_676
C1S H1SA F21 0.96 2.54 3.41(2) 150.2 1_455
C16A H16A O1S 0.93 2.60 3.500(9) 162.7 1_655
O1W H2W O1S 0.96 1.72 2.643(8) 162.6 .
O2C H2C O2S 0.82 1.95 2.762(6) 168.9 1_455
C1C H1CA O1 0.97 2.58 3.156(8) 118.2 .

_refine_diff_density_max         1.754
_refine_diff_density_min         -1.308
_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_y
_database_code_depnum_ccdc_archive 'CCDC 1422642'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H42 F21 N6 O8 Yb'
_chemical_formula_sum            'C58 H42 F21 N6 O8 Yb'
_chemical_formula_weight         1523.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.023(15)
_cell_length_b                   11.338(16)
_cell_length_c                   23.45(3)
_cell_angle_alpha                90.46(3)
_cell_angle_beta                 99.96(3)
_cell_angle_gamma                93.35(3)
_cell_volume                     2881(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14623
_cell_measurement_theta_min      2.195
_cell_measurement_theta_max      23.952

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1510
_exptl_transmission_factor_min   0.810
_exptl_transmission_factor_max   0.839
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.753
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0.9054
_diffrn_reflns_number            14618
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             10146
_reflns_number_gt                7360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9945
_refine_ls_number_parameters     870
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
F1AA F 0.9108(19) 0.673(3) 0.1231(11) 0.150(10) Uani 0.5 1 d . . P A 2
F2AA F 0.776(2) 0.8244(10) 0.1790(6) 0.136(8) Uani 0.5 1 d D . P A 2
F2A F 0.887(2) 0.8087(18) 0.1851(8) 0.153(11) Uani 0.5 1 d . . P A 1
C18B C 0.118(3) 0.5258(18) 0.0617(9) 0.240(15) Uani 1 1 d . U . . .
F5B F 0.1226(11) 0.4667(16) 0.0154(5) 0.313(11) Uani 1 1 d . . . . .
F7B F 0.106(2) 0.4770(19) 0.1187(11) 0.404(16) Uani 1 1 d . . . . .
F6B F 0.1669(8) 0.6386(9) 0.0658(4) 0.149(3) Uani 1 1 d . . . . .
Yb01 Yb 0.66239(3) 0.34166(3) 0.18591(2) 0.04690(15) Uani 1 1 d . . . . .
O1B O 0.5251(5) 0.2879(5) 0.2436(2) 0.0528(13) Uani 1 1 d . . . . .
O1 O 0.7562(5) 0.2079(5) 0.2484(2) 0.0554(14) Uani 1 1 d . . . . .
O1S O 0.6424(5) 0.3596(6) 0.0839(2) 0.0646(15) Uani 1 1 d . . . . .
H1S H 0.6280 0.4307 0.0883 0.09(4) Uiso 1 1 calc R . . . .
F1 F 0.4667(4) -0.1178(4) 0.1653(2) 0.0666(13) Uani 1 1 d . . . . .
O2 O 0.5914(5) 0.1627(4) 0.1513(2) 0.0511(13) Uani 1 1 d . . . . .
O1A O 0.7178(5) 0.4481(5) 0.2665(2) 0.0617(15) Uani 1 1 d . . . . .
O2A O 0.7459(6) 0.5216(5) 0.1632(2) 0.0632(15) Uani 1 1 d . . . . .
N1A N 0.8449(5) 0.4817(6) 0.5524(3) 0.0473(15) Uani 1 1 d . . . . .
O2B O 0.4951(5) 0.4400(5) 0.1571(2) 0.0576(14) Uani 1 1 d . . . . .
N2A N 0.8707(6) 0.5739(6) 0.5284(3) 0.0475(15) Uani 1 1 d . . . . .
F2 F 0.4774(7) -0.0154(5) 0.0906(2) 0.104(2) Uani 1 1 d . . . . .
N2 N 0.8654(5) 0.0613(6) 0.5064(3) 0.0527(16) Uani 1 1 d . . . . .
N1 N 0.8312(5) -0.0288(6) 0.5296(3) 0.0538(17) Uani 1 1 d . . . . .
N2B N 0.4714(6) 0.2956(6) 0.5037(3) 0.0500(16) Uani 1 1 d . . . . .
C7A C 0.8325(6) 0.5679(6) 0.4674(3) 0.0412(17) Uani 1 1 d . . . . .
F2B F 0.3915(6) 0.6416(5) 0.1306(3) 0.116(2) Uani 1 1 d . . . . .
C6A C 0.8789(6) 0.4851(7) 0.6127(3) 0.0448(18) Uani 1 1 d . . . . .
F3 F 0.3346(5) 0.0527(6) 0.2077(3) 0.104(2) Uani 1 1 d . . . . .
N1B N 0.5178(6) 0.2076(6) 0.5258(3) 0.0510(16) Uani 1 1 d . . . . .
F3B F 0.2507(7) 0.3661(8) 0.0880(4) 0.143(3) Uani 1 1 d . . . . .
C6 C 0.8691(7) -0.0267(7) 0.5901(3) 0.0495(19) Uani 1 1 d . . . . .
C15 C 0.5709(7) 0.0733(8) 0.1791(3) 0.055(2) Uani 1 1 d . . . . .
C12A C 0.7688(7) 0.4718(7) 0.4395(3) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.7430 0.4071 0.4609 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9251(8) -0.0373(9) 0.7079(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.9446 -0.0407 0.7489 0.079 Uiso 1 1 calc R U . . .
C9A C 0.8380(7) 0.6601(7) 0.3777(3) 0.0510(19) Uani 1 1 d . . . . .
H9A H 0.8613 0.7266 0.3568 0.061 Uiso 1 1 calc R U . . .
C12B C 0.4095(7) 0.3958(7) 0.4171(3) 0.0489(19) Uani 1 1 d . . . . .
H12B H 0.3841 0.4557 0.4403 0.059 Uiso 1 1 calc R U . . .
C3A C 0.9366(7) 0.4725(8) 0.7301(4) 0.060(2) Uani 1 1 d . . . . .
H3A H 0.9564 0.4684 0.7711 0.072 Uiso 1 1 calc R U . . .
O01S O 0.8615(6) 0.3222(6) 0.1638(3) 0.0762(18) Uani 1 1 d . . . . .
H01S H 0.8073 0.3348 0.1350 0.25(10) Uiso 1 1 calc R . . . .
C10A C 0.7771(6) 0.5626(6) 0.3488(3) 0.0424(17) Uani 1 1 d . . . . .
C5 C 0.9337(7) 0.0654(8) 0.6219(4) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.9588 0.1340 0.6029 0.069 Uiso 1 1 calc R U . . .
C1A C 0.9422(7) 0.5781(7) 0.6440(3) 0.0483(18) Uani 1 1 d . . . . .
H1A H 0.9660 0.6471 0.6250 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8265(6) 0.0618(7) 0.4458(3) 0.0482(18) Uani 1 1 d . . . . .
C9B C 0.4843(7) 0.2232(7) 0.3510(4) 0.054(2) Uani 1 1 d . . . . .
H9B H 0.5096 0.1631 0.3279 0.065 Uiso 1 1 calc R U . . .
C2A C 0.9710(8) 0.5716(8) 0.7027(3) 0.057(2) Uani 1 1 d . . . . .
H2A H 1.0151 0.6361 0.7247 0.068 Uiso 1 1 calc R U . . .
F4 F 0.3318(7) 0.1399(6) 0.1271(4) 0.136(3) Uani 1 1 d . . . . .
C4 C 0.9621(8) 0.0595(9) 0.6803(4) 0.067(2) Uani 1 1 d . . . . .
H4 H 1.0082 0.1233 0.7021 0.081 Uiso 1 1 calc R U . . .
C10 C 0.7546(7) 0.0882(7) 0.3279(3) 0.0506(19) Uani 1 1 d . . . . .
C11A C 0.7421(7) 0.4693(7) 0.3799(3) 0.0518(19) Uani 1 1 d . . . . .
H11A H 0.6988 0.4017 0.3603 0.062 Uiso 1 1 calc R U . . .
C7B C 0.4588(7) 0.2971(7) 0.4425(3) 0.0448(18) Uani 1 1 d . . . . .
C11B C 0.3971(7) 0.4084(7) 0.3596(3) 0.0492(18) Uani 1 1 d . . . . .
H11B H 0.3599 0.4756 0.3421 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8604(9) -0.1291(9) 0.6773(4) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.8360 -0.1971 0.6970 0.086 Uiso 1 1 calc R U . . .
C8A C 0.8656(7) 0.6614(7) 0.4376(3) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.9082 0.7289 0.4577 0.063 Uiso 1 1 calc R U . . .
C4A C 0.8751(8) 0.3813(8) 0.6993(4) 0.062(2) Uani 1 1 d . . . . .
H4A H 0.8519 0.3124 0.7186 0.074 Uiso 1 1 calc R U . . .
C4B C 0.5152(8) 0.2843(8) 0.6777(3) 0.058(2) Uani 1 1 d . . . . .
H4B H 0.4853 0.3415 0.7008 0.069 Uiso 1 1 calc R U . . .
C1 C 0.8301(7) -0.1250(8) 0.6186(4) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.7828 -0.1887 0.5974 0.076 Uiso 1 1 calc R U . . .
C14B C 0.3823(7) 0.4299(8) 0.2333(3) 0.054(2) Uani 1 1 d . . . . .
H14B H 0.3156 0.4619 0.2478 0.065 Uiso 1 1 calc R U . . .
C5B C 0.4898(7) 0.2890(7) 0.6192(3) 0.053(2) Uani 1 1 d . . . . .
H5B H 0.4424 0.3501 0.6012 0.064 Uiso 1 1 calc R U . . .
C5A C 0.8453(7) 0.3863(7) 0.6405(4) 0.055(2) Uani 1 1 d . . . . .
H5A H 0.8012 0.3212 0.6189 0.067 Uiso 1 1 calc R U . . .
F4B F 0.3399(9) 0.4989(9) 0.0463(4) 0.155(3) Uani 1 1 d . . . . .
C1B C 0.5971(8) 0.1178(8) 0.6117(4) 0.059(2) Uani 1 1 d . . . . .
H1B H 0.6249 0.0594 0.5885 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7554(7) -0.0257(7) 0.4126(4) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.7310 -0.0963 0.4303 0.066 Uiso 1 1 calc R U . . .
C8B C 0.4940(7) 0.2097(7) 0.4089(3) 0.0510(19) Uani 1 1 d . . . . .
H8B H 0.5251 0.1397 0.4263 0.061 Uiso 1 1 calc R U . . .
C2B C 0.6225(8) 0.1117(9) 0.6695(4) 0.070(3) Uani 1 1 d . . . . .
H2B H 0.6671 0.0484 0.6870 0.084 Uiso 1 1 calc R U . . .
C13 C 0.7124(7) 0.1137(7) 0.2671(3) 0.0508(19) Uani 1 1 d . . . . .
C13A C 0.7538(7) 0.5478(7) 0.2855(3) 0.0485(18) Uani 1 1 d . . . . .
C14 C 0.6231(7) 0.0421(7) 0.2323(3) 0.0490(18) Uani 1 1 d . . . . .
H14 H 0.5980 -0.0319 0.2465 0.059 Uiso 1 1 calc R U . . .
C14A C 0.7725(8) 0.6394(7) 0.2487(3) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.7889 0.7177 0.2640 0.067 Uiso 1 1 calc R U . . .
F1B F 0.2526(8) 0.5955(9) 0.1778(3) 0.175(5) Uani 1 1 d . . . . .
C10B C 0.4381(6) 0.3237(7) 0.3255(3) 0.0465(18) Uani 1 1 d . . . . .
C15B C 0.4087(8) 0.4667(8) 0.1813(4) 0.057(2) Uani 1 1 d . . . . .
F5 F 0.2241(7) -0.1369(8) 0.1542(5) 0.167(4) Uani 1 1 d . . . . .
C15A C 0.7679(9) 0.6187(8) 0.1905(4) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.7201(7) -0.0122(7) 0.3550(3) 0.0515(19) Uani 1 1 d . . . . .
H9 H 0.6704 -0.0733 0.3329 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8629(8) 0.1602(8) 0.4193(4) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.9140 0.2204 0.4415 0.077 Uiso 1 1 calc R U . . .
C13B C 0.4508(7) 0.3469(7) 0.2653(3) 0.0492(19) Uani 1 1 d . . . . .
C3B C 0.5846(8) 0.1961(8) 0.7035(4) 0.062(2) Uani 1 1 d . . . . .
H3B H 0.6061 0.1937 0.7445 0.075 Uiso 1 1 calc R U . . .
F4A F 0.6473(7) 0.7367(10) 0.1124(4) 0.169(5) Uani 1 1 d . . . . .
C11 C 0.8276(7) 0.1740(8) 0.3616(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.8537 0.2440 0.3440 0.069 Uiso 1 1 calc R U . . .
C6B C 0.5319(7) 0.2069(7) 0.5860(3) 0.0491(19) Uani 1 1 d . . . . .
F1A F 0.9569(13) 0.705(3) 0.1516(9) 0.119(10) Uani 0.5 1 d . . P A 1
C16B C 0.3270(9) 0.5514(10) 0.1467(4) 0.074(3) Uani 1 1 d D U . . .
F7 F 0.1320(7) 0.0107(9) 0.1328(5) 0.169(4) Uani 1 1 d . . . . .
C17 C 0.3390(9) 0.0374(9) 0.1524(5) 0.079(3) Uani 1 1 d . . . . .
C16 C 0.4664(9) -0.0075(8) 0.1458(4) 0.067(2) Uani 1 1 d . . . . .
C1S C 0.5474(11) 0.3042(12) 0.0399(5) 0.098(4) Uani 1 1 d . . . . .
H1SA H 0.4764 0.2750 0.0576 0.118 Uiso 1 1 calc R U . . .
H1SB H 0.5181 0.3629 0.0104 0.118 Uiso 1 1 calc R U . . .
F6 F 0.2292(10) -0.0636(12) 0.0742(5) 0.210(6) Uani 1 1 d . . . . .
F5A F 0.9168(17) 0.8486(15) 0.0624(6) 0.220(7) Uani 1 1 d . . . . .
F3A F 0.771(2) 0.6489(9) 0.0694(5) 0.279(10) Uani 1 1 d . . . . .
C2S C 0.5944(15) 0.2094(14) 0.0133(6) 0.141(6) Uani 1 1 d . . . . .
H2SA H 0.6580 0.2398 -0.0082 0.211 Uiso 1 1 calc R U . . .
H2SB H 0.5274 0.1672 -0.0134 0.211 Uiso 1 1 calc R U . . .
H2SC H 0.6305 0.1553 0.0431 0.211 Uiso 1 1 calc R U . . .
F6A F 0.7422(16) 0.8406(15) 0.0236(6) 0.297(10) Uani 1 1 d . . . . .
C01S C 0.9285(14) 0.2325(14) 0.1512(6) 0.123(5) Uani 1 1 d . . . . .
H01A H 0.8967 0.1591 0.1675 0.12(5) Uiso 1 1 calc R . . . .
H01B H 1.0150 0.2488 0.1708 0.142 Uiso 1 1 calc R U . . .
C17B C 0.2501(16) 0.4930(15) 0.0903(6) 0.148(6) Uani 1 1 d D U . . .
C18 C 0.2316(14) -0.0416(14) 0.1268(9) 0.131(6) Uani 1 1 d . . . . .
C02S C 0.9282(14) 0.2120(14) 0.0900(6) 0.139(6) Uani 1 1 d . . . . .
H02A H 0.8530 0.2411 0.0673 0.209 Uiso 1 1 calc R U . . .
H02B H 0.9308 0.1272 0.0824 0.209 Uiso 1 1 calc R U . . .
H02C H 1.0006 0.2540 0.0789 0.209 Uiso 1 1 calc R U . . .
C18A C 0.803(4) 0.848(3) 0.0694(8) 0.195(14) Uani 1 1 d . . . . .
C16A C 0.819(2) 0.7192(10) 0.1576(5) 0.179(11) Uani 1 1 d D U . . .
F7A F 0.813(3) 0.9367(11) 0.0967(8) 0.313(12) Uani 1 1 d . . . . .
C17A C 0.758(2) 0.7464(14) 0.1033(7) 0.168(9) Uani 1 1 d D U . . .


_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
F1AA C16A 1.51(3) . ?
F2AA C16A 1.430(15) . ?
F2A C16A 1.317(19) . ?
C18B F5B 1.28(2) . ?
C18B F6B 1.36(2) . ?
C18B F7B 1.47(3) . ?
C18B C17B 1.56(3) . ?
Yb01 O1A 2.210(6) . y
Yb01 O2B 2.218(6) . y
Yb01 O2 2.226(5) . y
Yb01 O1B 2.259(5) . y
Yb01 O1 2.283(5) . y
Yb01 O2A 2.294(6) . ?
Yb01 O01S 2.363(7) . y
Yb01 O1S 2.375(6) . y
Yb01 C15B 3.194(9) . ?
O1B C13B 1.258(9) . ?
O1 C13 1.259(9) . ?
O1S C1S 1.448(12) . ?
O1S H1S 0.8400 . ?
F1 C16 1.336(10) . ?
O2 C15 1.241(10) . ?
O1A C13A 1.229(9) . ?
O2A C15A 1.259(11) . ?
N1A N2A 1.233(9) . ?
N1A C6A 1.399(10) . ?
O2B C15B 1.241(10) . ?
N2A C7A 1.421(9) . ?
F2 C16 1.322(10) . ?
N2 N1 1.231(9) . ?
N2 C7 1.413(10) . ?
N1 C6 1.408(10) . ?
N2B N1B 1.226(8) . ?
N2B C7B 1.418(10) . ?
C7A C8A 1.342(11) . ?
C7A C12A 1.360(11) . ?
F2B C16B 1.307(11) . ?
C6A C5A 1.365(11) . ?
C6A C1A 1.365(11) . ?
F3 C17 1.317(12) . ?
N1B C6B 1.393(10) . ?
F3B C17B 1.439(17) . ?
C6 C5 1.368(11) . ?
C6 C1 1.389(11) . ?
C15 C14 1.339(11) . ?
C15 C16 1.526(12) . ?
C12A C11A 1.375(11) . ?
C12A H12A 0.9500 . ?
C3 C2 1.353(13) . ?
C3 C4 1.357(12) . ?
C3 H3 0.9500 . ?
C9A C10A 1.370(10) . ?
C9A C8A 1.384(11) . ?
C9A H9A 0.9500 . ?
C12B C11B 1.341(10) . ?
C12B C7B 1.369(10) . ?
C12B H12B 0.9500 . ?
C3A C4A 1.337(12) . ?
C3A C2A 1.364(12) . ?
C3A H3A 0.9500 . ?
O01S C01S 1.351(13) . ?
O01S H01S 0.8400 . ?
C10A C11A 1.366(11) . ?
C10A C13A 1.469(10) . ?
C5 C4 1.355(12) . ?
C5 H5 0.9500 . ?
C1A C2A 1.362(11) . ?
C1A H1A 0.9500 . ?
C7 C12 1.355(11) . ?
C7 C8 1.374(11) . ?
C9B C8B 1.355(11) . ?
C9B C10B 1.374(11) . ?
C9B H9B 0.9500 . ?
C2A H2A 0.9500 . ?
F4 C17 1.309(11) . ?
C4 H4 0.9500 . ?
C10 C9 1.374(11) . ?
C10 C11 1.376(11) . ?
C10 C13 1.459(11) . ?
C11A H11A 0.9500 . ?
C7B C8B 1.375(11) . ?
C11B C10B 1.390(10) . ?
C11B H11B 0.9500 . ?
C2 C1 1.361(13) . ?
C2 H2 0.9500 . ?
C8A H8A 0.9500 . ?
C4A C5A 1.364(12) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.355(11) . ?
C4B C3B 1.374(12) . ?
C4B H4B 0.9500 . ?
C1 H1 0.9500 . ?
C14B C15B 1.364(11) . ?
C14B C13B 1.385(11) . ?
C14B H14B 0.9500 . ?
C5B C6B 1.360(11) . ?
C5B H5B 0.9500 . ?
C5A H5A 0.9500 . ?
F4B C17B 1.55(2) . ?
C1B C2B 1.338(12) . ?
C1B C6B 1.358(11) . ?
C1B H1B 0.9500 . ?
C8 C9 1.351(11) . ?
C8 H8 0.9500 . ?
C8B H8B 0.9500 . ?
C2B C3B 1.370(13) . ?
C2B H2B 0.9500 . ?
C13 C14 1.383(11) . ?
C13A C14A 1.383(11) . ?
C14 H14 0.9500 . ?
C14A C15A 1.376(12) . ?
C14A H14A 0.9500 . ?
F1B C16B 1.304(11) . ?
C10B C13B 1.466(10) . ?
C15B C16B 1.501(12) . ?
F5 C18 1.266(17) . ?
C15A C16A 1.517(15) . ?
C9 H9 0.9500 . ?
C12 C11 1.356(12) . ?
C12 H12 0.9500 . ?
C3B H3B 0.9500 . ?
F4A C17A 1.27(2) . ?
C11 H11 0.9500 . ?
F1A C16A 1.57(3) . ?
C16B C17B 1.562(14) . ?
F7 C18 1.305(18) . ?
C17 C18 1.477(17) . ?
C17 C16 1.554(14) . ?
C1S C2S 1.406(17) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
F6 C18 1.25(2) . ?
F5A C18A 1.29(4) . ?
F3A C17A 1.386(18) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
F6A C18A 1.16(2) . ?
C01S C02S 1.451(17) . ?
C01S H01A 0.9900 . ?
C01S H01B 0.9900 . ?
C02S H02A 0.9800 . ?
C02S H02B 0.9800 . ?
C02S H02C 0.9800 . ?
C18A F7A 1.17(3) . ?
C18A C17A 1.52(2) . ?
C16A C17A 1.382(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
F5B C18B F6B 118(3) . . ?
F5B C18B F7B 127(2) . . ?
F6B C18B F7B 112.4(15) . . ?
F5B C18B C17B 92.2(18) . . ?
F6B C18B C17B 85.0(17) . . ?
F7B C18B C17B 74.0(12) . . ?
O1A Yb01 O2B 93.6(2) . . y
O1A Yb01 O2 143.5(2) . . ?
O2B Yb01 O2 99.2(2) . . ?
O1A Yb01 O1B 74.0(2) . . y
O2B Yb01 O1B 73.0(2) . . ?
O2 Yb01 O1B 77.3(2) . . ?
O1A Yb01 O1 77.8(2) . . ?
O2B Yb01 O1 147.1(2) . . y
O2 Yb01 O1 73.0(2) . . ?
O1B Yb01 O1 74.1(2) . . y
O1A Yb01 O2A 71.5(2) . . ?
O2B Yb01 O2A 78.1(2) . . ?
O2 Yb01 O2A 144.6(2) . . y
O1B Yb01 O2A 132.8(2) . . ?
O1 Yb01 O2A 126.8(2) . . y
O1A Yb01 O01S 97.8(2) . . ?
O2B Yb01 O01S 140.0(2) . . ?
O2 Yb01 O01S 94.0(2) . . y
O1B Yb01 O01S 147.0(2) . . ?
O1 Yb01 O01S 72.9(2) . . y
O2A Yb01 O01S 69.6(2) . . ?
O1A Yb01 O1S 140.6(2) . . ?
O2B Yb01 O1S 73.2(2) . . ?
O2 Yb01 O1S 75.8(2) . . ?
O1B Yb01 O1S 132.2(2) . . ?
O1 Yb01 O1S 131.9(2) . . ?
O2A Yb01 O1S 69.6(2) . . ?
O01S Yb01 O1S 73.8(2) . . ?
O1A Yb01 C15B 83.1(2) . . ?
O2B Yb01 C15B 16.6(2) . . ?
O2 Yb01 C15B 100.3(2) . . ?
O1B Yb01 C15B 57.7(2) . . ?
O1 Yb01 C15B 131.4(2) . . ?
O2A Yb01 C15B 86.9(2) . . ?
O01S Yb01 C15B 154.6(3) . . ?
O1S Yb01 C15B 89.4(2) . . ?
C13B O1B Yb01 131.2(5) . . ?
C13 O1 Yb01 130.0(5) . . ?
C1S O1S Yb01 127.5(6) . . ?
C1S O1S H1S 109.5 . . ?
Yb01 O1S H1S 87.6 . . ?
C15 O2 Yb01 127.8(5) . . ?
C13A O1A Yb01 143.4(5) . . ?
C15A O2A Yb01 132.6(5) . . ?
N2A N1A C6A 114.6(6) . . ?
C15B O2B Yb01 132.8(5) . . ?
N1A N2A C7A 112.9(6) . . ?
N1 N2 C7 114.0(7) . . ?
N2 N1 C6 113.1(7) . . ?
N1B N2B C7B 114.2(6) . . ?
C8A C7A C12A 120.7(7) . . ?
C8A C7A N2A 116.6(7) . . ?
C12A C7A N2A 122.7(7) . . ?
C5A C6A C1A 119.8(7) . . ?
C5A C6A N1A 115.6(7) . . ?
C1A C6A N1A 124.6(7) . . ?
N2B N1B C6B 114.3(7) . . ?
C5 C6 C1 119.1(8) . . ?
C5 C6 N1 125.3(7) . . ?
C1 C6 N1 115.4(8) . . ?
O2 C15 C14 129.9(8) . . ?
O2 C15 C16 111.6(7) . . ?
C14 C15 C16 118.4(8) . . ?
C7A C12A C11A 119.4(7) . . ?
C7A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C2 C3 C4 120.3(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C10A C9A C8A 119.8(8) . . ?
C10A C9A H9A 120.1 . . ?
C8A C9A H9A 120.1 . . ?
C11B C12B C7B 120.1(7) . . ?
C11B C12B H12B 119.9 . . ?
C7B C12B H12B 119.9 . . ?
C4A C3A C2A 120.1(8) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C01S O01S Yb01 136.4(9) . . ?
C01S O01S H01S 109.5 . . ?
Yb01 O01S H01S 65.7 . . ?
C11A C10A C9A 119.0(7) . . ?
C11A C10A C13A 116.9(7) . . ?
C9A C10A C13A 124.0(7) . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C2A C1A C6A 119.6(7) . . ?
C2A C1A H1A 120.2 . . ?
C6A C1A H1A 120.2 . . ?
C12 C7 C8 118.7(8) . . ?
C12 C7 N2 115.0(7) . . ?
C8 C7 N2 126.3(7) . . ?
C8B C9B C10B 120.2(8) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B H9B 119.9 . . ?
C1A C2A C3A 120.2(8) . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C9 C10 C11 117.4(7) . . ?
C9 C10 C13 124.7(8) . . ?
C11 C10 C13 117.7(8) . . ?
C10A C11A C12A 120.8(7) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C12B C7B C8B 119.9(7) . . ?
C12B C7B N2B 115.0(7) . . ?
C8B C7B N2B 125.0(7) . . ?
C12B C11B C10B 120.5(7) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C7A C8A C9A 120.3(7) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C3A C4A C5A 120.6(8) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C5B C4B C3B 119.4(9) . . ?
C5B C4B H4B 120.3 . . ?
C3B C4B H4B 120.3 . . ?
C2 C1 C6 119.3(9) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C15B C14B C13B 121.2(8) . . ?
C15B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C4B C5B C6B 120.4(8) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C4A C5A C6A 119.7(8) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C2B C1B C6B 120.3(9) . . ?
C2B C1B H1B 119.8 . . ?
C6B C1B H1B 119.8 . . ?
C9 C8 C7 120.5(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C9B C8B C7B 120.1(8) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C1B C2B C3B 120.5(9) . . ?
C1B C2B H2B 119.7 . . ?
C3B C2B H2B 119.7 . . ?
O1 C13 C14 121.1(7) . . ?
O1 C13 C10 116.8(7) . . ?
C14 C13 C10 121.9(8) . . ?
O1A C13A C14A 121.3(7) . . ?
O1A C13A C10A 116.1(7) . . ?
C14A C13A C10A 122.6(7) . . ?
C15 C14 C13 122.4(8) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C15A C14A C13A 121.0(8) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
C9B C10B C11B 119.0(7) . . ?
C9B C10B C13B 119.0(7) . . ?
C11B C10B C13B 121.4(7) . . ?
O2B C15B C14B 128.6(8) . . ?
O2B C15B C16B 112.4(8) . . ?
C14B C15B C16B 119.1(8) . . ?
C14B C15B Yb01 98.2(5) . . ?
C16B C15B Yb01 142.4(6) . . ?
O2A C15A C14A 127.8(8) . . ?
O2A C15A C16A 115.3(8) . . ?
C14A C15A C16A 115.8(9) . . ?
C8 C9 C10 121.4(8) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C7 C12 C11 120.9(8) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O1B C13B C14B 121.2(7) . . ?
O1B C13B C10B 117.6(7) . . ?
C14B C13B C10B 121.2(7) . . ?
C2B C3B C4B 119.3(8) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C12 C11 C10 121.1(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C1B C6B C5B 119.9(8) . . ?
C1B C6B N1B 115.0(7) . . ?
C5B C6B N1B 125.1(7) . . ?
F1B C16B F2B 105.9(10) . . ?
F1B C16B C15B 110.8(8) . . ?
F2B C16B C15B 111.3(8) . . ?
F1B C16B C17B 109.4(11) . . ?
F2B C16B C17B 106.7(9) . . ?
C15B C16B C17B 112.4(10) . . ?
F4 C17 F3 108.9(10) . . ?
F4 C17 C18 109.4(9) . . ?
F3 C17 C18 107.8(12) . . ?
F4 C17 C16 106.2(9) . . ?
F3 C17 C16 109.5(7) . . ?
C18 C17 C16 114.9(11) . . ?
F2 C16 F1 106.2(7) . . ?
F2 C16 C15 110.4(8) . . ?
F1 C16 C15 112.7(7) . . ?
F2 C16 C17 111.1(8) . . ?
F1 C16 C17 105.7(8) . . ?
C15 C16 C17 110.6(8) . . ?
C2S C1S O1S 110.0(11) . . ?
C2S C1S H1SA 109.7 . . ?
O1S C1S H1SA 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O01S C01S C02S 115.3(11) . . ?
O01S C01S H01A 108.4 . . ?
C02S C01S H01A 108.4 . . ?
O01S C01S H01B 108.4 . . ?
C02S C01S H01B 108.4 . . ?
H01A C01S H01B 107.5 . . ?
F3B C17B F4B 88.7(13) . . ?
F3B C17B C18B 106.8(13) . . ?
F4B C17B C18B 111.4(15) . . ?
F3B C17B C16B 114.3(10) . . ?
F4B C17B C16B 104.2(11) . . ?
C18B C17B C16B 125.2(16) . . ?
F6 C18 F5 110.1(16) . . ?
F6 C18 F7 109.1(13) . . ?
F5 C18 F7 104.1(17) . . ?
F6 C18 C17 112.6(17) . . ?
F5 C18 C17 112.8(12) . . ?
F7 C18 C17 107.7(13) . . ?
C01S C02S H02A 109.5 . . ?
C01S C02S H02B 109.5 . . ?
H02A C02S H02B 109.5 . . ?
C01S C02S H02C 109.5 . . ?
H02A C02S H02C 109.5 . . ?
H02B C02S H02C 109.5 . . ?
F6A C18A F7A 121(5) . . ?
F6A C18A F5A 107(3) . . ?
F7A C18A F5A 97(3) . . ?
F6A C18A C17A 105.5(18) . . ?
F7A C18A C17A 111(2) . . ?
F5A C18A C17A 116(3) . . ?
F2A C16A C17A 114.0(14) . . ?
C17A C16A F2AA 87.9(14) . . ?
C17A C16A F1AA 82.6(14) . . ?
F2AA C16A F1AA 143.7(17) . . ?
F2A C16A C15A 121.1(12) . . ?
C17A C16A C15A 119.5(16) . . ?
F2AA C16A C15A 105.6(12) . . ?
F1AA C16A C15A 109.6(13) . . ?
F2A C16A F1A 72(2) . . ?
C17A C16A F1A 106.7(15) . . ?
C15A C16A F1A 112.2(14) . . ?
F4A C17A C16A 99.6(16) . . ?
F4A C17A F3A 105.9(19) . . ?
C16A C17A F3A 103.7(14) . . ?
F4A C17A C18A 122(2) . . ?
C16A C17A C18A 121(2) . . ?
F3A C17A C18A 102.6(18) . . ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1422643'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C64 H57 F21 N9 O8 Yb, H2 O'
_chemical_formula_sum            'C64 H59 F21 N9 O9 Yb'
_chemical_formula_weight         1670.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.786(10)
_cell_length_b                   13.663(12)
_cell_length_c                   23.76(2)
_cell_angle_alpha                84.22(13)
_cell_angle_beta                 89.38(15)
_cell_angle_gamma                74.27(5)
_cell_volume                     3353(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16385
_cell_measurement_theta_min      0.861
_cell_measurement_theta_max      28.114


_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   0.761
_exptl_transmission_factor_max   0.859
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.516
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0.9054
_diffrn_reflns_number            29138
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.557
_diffrn_reflns_theta_max         28.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             16385
_reflns_number_gt                8361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7(Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+7.8727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15071
_refine_ls_number_parameters     977
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2624
_refine_ls_wR_factor_gt          0.2241
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F10 F 0.8829(8) 0.3775(7) 0.8097(5) 0.160(4) Uani 1 1 d . U . . .
Yb01 Yb 0.85914(4) 0.71593(5) 0.83471(2) 0.0945(3) Uani 1 1 d . . . . .
F1 F 0.4267(5) 0.6855(6) 0.9658(2) 0.098(2) Uani 1 1 d . . . . .
F8 F 1.1315(6) 0.3570(5) 0.7460(2) 0.0957(18) Uani 1 1 d . . . . .
F2 F 0.5435(6) 0.7887(5) 0.9751(2) 0.0890(17) Uani 1 1 d . . . . .
N6 N 0.5969(6) 0.7681(5) 0.5018(3) 0.0535(16) Uani 1 1 d . . . . .
N5 N 0.6275(6) 0.7160(5) 0.4609(3) 0.0560(16) Uani 1 1 d . . . . .
F17 F 0.7559(7) 0.8649(5) 1.0031(2) 0.098(2) Uani 1 1 d . . . . .
O3 O 0.8752(6) 0.7154(6) 0.7390(3) 0.095(2) Uani 1 1 d . . . . .
O6 O 0.8258(7) 0.8570(7) 0.8827(3) 0.091(2) Uani 1 1 d . . . . .
N2 N 0.3736(6) 0.5751(6) 0.5876(3) 0.0591(17) Uani 1 1 d . . . . .
F20 F 0.7835(7) 1.1024(5) 1.0272(3) 0.105(2) Uani 1 1 d . . . . .
O5 O 0.6764(6) 0.8241(6) 0.7997(3) 0.086(2) Uani 1 1 d . . . . .
O4 O 1.0113(6) 0.5707(7) 0.8183(2) 0.093(2) Uani 1 1 d . . . . .
N8 N 0.1018(7) 0.9638(6) 0.6530(4) 0.072(2) Uani 1 1 d . . . . .
N9 N 0.1519(8) 1.0327(7) 0.6656(4) 0.075(2) Uani 1 1 d . . . . .
N7 N -0.2610(7) 1.0590(6) 0.4760(4) 0.069(2) Uani 1 1 d . . . . .
O2 O 0.7438(8) 0.6798(7) 0.9112(3) 0.101(3) Uani 1 1 d . . . . .
C26 C 0.5501(8) 0.7535(7) 0.4113(3) 0.057(2) Uani 1 1 d . . . . .
O1 O 0.7384(7) 0.6114(7) 0.8090(3) 0.098(3) Uani 1 1 d . . . . .
N1 N 0.0609(7) 0.6591(6) 0.3924(3) 0.0671(19) Uani 1 1 d . . . . .
N3 N 0.3203(7) 0.5771(6) 0.6347(3) 0.0648(18) Uani 1 1 d . . . . .
F15 F 0.7789(10) 1.0734(6) 0.9140(3) 0.126(3) Uani 1 1 d . . . . .
F9 F 1.2179(9) 0.4102(6) 0.8132(4) 0.146(4) Uani 1 1 d . . . . .
C29 C 0.6763(7) 0.7312(7) 0.5512(3) 0.0535(19) Uani 1 1 d . . . . .
F4 F 0.7347(7) 0.6285(7) 1.0252(3) 0.139(3) Uani 1 1 d . . . . .
C25 C 0.5779(8) 0.6928(7) 0.3668(3) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.6471 0.6321 0.3705 0.069 Uiso 1 1 calc R U . . .
C32 C 0.8240(8) 0.6756(7) 0.6505(3) 0.057(2) Uani 1 1 d . . . . .
N4 N 0.3283(8) 0.8342(7) 0.2615(3) 0.079(2) Uani 1 1 d . . . . .
C52 C 0.4781(9) 0.9408(8) 0.7746(4) 0.070(3) Uani 1 1 d . . . . .
C3 C 0.1362(8) 0.6340(6) 0.4409(4) 0.056(2) Uani 1 1 d . . . . .
C6 C 0.2896(8) 0.5896(6) 0.5404(4) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.4074(8) 0.5689(6) 0.6808(3) 0.056(2) Uani 1 1 d . . . . .
C30 C 0.7689(8) 0.6368(7) 0.5582(3) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.7817 0.5918 0.5295 0.069 Uiso 1 1 calc R U . . .
C36 C 0.9738(8) 0.5486(9) 0.7223(4) 0.070(3) Uani 1 1 d . . . . .
H36 H 0.9926 0.5000 0.6953 0.084 Uiso 1 1 calc R U . . .
C31 C 0.8417(8) 0.6100(7) 0.6077(3) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.9049 0.5460 0.6127 0.072 Uiso 1 1 calc R U . . .
C55 C 0.5976(9) 0.9050(8) 0.8109(4) 0.067(2) Uani 1 1 d . . . . .
C33 C 0.7303(9) 0.7679(7) 0.6430(3) 0.062(2) Uani 1 1 d . . . . .
H33 H 0.7174 0.8133 0.6716 0.074 Uiso 1 1 calc R U . . .
C43 C -0.1762(8) 1.0393(7) 0.5206(4) 0.067(2) Uani 1 1 d . . . . .
C23 C 0.4027(8) 0.8073(8) 0.3104(3) 0.063(2) Uani 1 1 d . . . . .
C34 C 0.6562(9) 0.7943(8) 0.5947(4) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.5898 0.8567 0.5908 0.079 Uiso 1 1 calc R U . . .
C44 C -0.1187(9) 1.1128(8) 0.5366(4) 0.070(2) Uani 1 1 d . . . . .
H44 H -0.1413 1.1792 0.5167 0.084 Uiso 1 1 calc R U . . .
C5 C 0.3441(8) 0.5984(7) 0.4874(4) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.4344 0.5894 0.4849 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5061(9) 0.7196(8) 0.3172(4) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.5276 0.6775 0.2871 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2708(8) 0.6198(7) 0.4388(4) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.3108 0.6253 0.4033 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4481(8) 0.8410(8) 0.4054(4) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.4274 0.8830 0.4356 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5374(8) 0.5592(7) 0.6769(4) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.5780 0.5494 0.6414 0.076 Uiso 1 1 calc R U . . .
C45 C -0.0305(9) 1.0911(8) 0.5802(5) 0.071(3) Uani 1 1 d . . . . .
H45 H 0.0070 1.1426 0.5901 0.086 Uiso 1 1 calc R U . . .
F5 F 0.4073(9) 0.6881(12) 1.0729(3) 0.203(6) Uani 1 1 d . . . . .
C28 C 0.3779(8) 0.8666(8) 0.3568(4) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.3087 0.9273 0.3536 0.081 Uiso 1 1 calc R U . . .
C8 C 0.0828(8) 0.6209(7) 0.4946(4) 0.065(2) Uani 1 1 d . . . . .
H8 H -0.0066 0.6263 0.4975 0.078 Uiso 1 1 calc R U . . .
C46 C 0.0050(9) 0.9949(8) 0.6104(4) 0.071(3) Uani 1 1 d . . . . .
F19 F 0.8701(10) 0.9640(7) 1.0715(4) 0.168(4) Uani 1 1 d . . . . .
F16 F 0.6071(7) 1.0465(12) 0.9576(6) 0.276(10) Uani 1 1 d D U . . .
C7 C 0.1578(8) 0.6008(7) 0.5426(4) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.1189 0.5943 0.5783 0.077 Uiso 1 1 calc R U . . .
C56 C 0.6172(11) 0.9587(8) 0.8563(4) 0.076(3) Uani 1 1 d . . . . .
H56 H 0.5499 1.0155 0.8655 0.092 Uiso 1 1 calc R U . . .
C37 C 1.0242(8) 0.5205(9) 0.7760(4) 0.072(3) Uani 1 1 d . . . . .
C42 C -0.3185(10) 0.9837(8) 0.4589(5) 0.081(3) Uani 1 1 d . . . . .
H42A H -0.2508 0.9231 0.4507 0.121 Uiso 1 1 calc R U . . .
H42B H -0.3721 1.0117 0.4250 0.121 Uiso 1 1 calc R U . . .
H42C H -0.3720 0.9648 0.4895 0.121 Uiso 1 1 calc R U . . .
C47 C -0.0545(9) 0.9234(8) 0.5960(5) 0.079(3) Uani 1 1 d . . . . .
H47 H -0.0335 0.8579 0.6169 0.095 Uiso 1 1 calc R U . . .
C35 C 0.8952(9) 0.6472(10) 0.7062(4) 0.080(3) Uani 1 1 d . . . . .
C57 C 0.7277(14) 0.9323(10) 0.8870(4) 0.085(4) Uani 1 1 d . . . . .
C12 C 0.5538(9) 0.5763(7) 0.7765(4) 0.068(2) Uani 1 1 d . . . . .
F6 F 0.5618(12) 0.7397(9) 1.0885(3) 0.171(4) Uani 1 1 d . . . . .
C1AA C -0.0767(8) 0.6722(8) 0.3954(4) 0.071(2) Uani 1 1 d . . . . .
H1AA H -0.0932 0.6081 0.4114 0.107 Uiso 1 1 calc R U . . .
H1AB H -0.1150 0.6908 0.3572 0.107 Uiso 1 1 calc R U . . .
H1AC H -0.1151 0.7265 0.4194 0.107 Uiso 1 1 calc R U . . .
C2AA C 0.1140(10) 0.6860(9) 0.3388(4) 0.078(3) Uani 1 1 d . . . . .
H2AA H 0.1567 0.7398 0.3429 0.116 Uiso 1 1 calc R U . . .
H2AB H 0.0445 0.7107 0.3103 0.116 Uiso 1 1 calc R U . . .
H2AC H 0.1768 0.6257 0.3268 0.116 Uiso 1 1 calc R U . . .
C49 C 0.2617(9) 0.9960(8) 0.7027(4) 0.068(2) Uani 1 1 d . . . . .
F3 F 0.6191(10) 0.5286(7) 1.0086(4) 0.161(4) Uani 1 1 d . . . . .
C48 C -0.1424(9) 0.9435(8) 0.5526(5) 0.078(3) Uani 1 1 d . . . . .
H48 H -0.1814 0.8921 0.5440 0.093 Uiso 1 1 calc R U . . .
O8 O 1.0135(9) 0.7982(11) 0.8006(4) 0.157(5) Uani 1 1 d . . . . .
H8A H 0.9588 0.8291 0.7754 0.32(15) Uiso 1 1 calc R . . . .
C54 C 0.3390(9) 0.8976(8) 0.7072(4) 0.073(3) Uani 1 1 d . . . . .
H54 H 0.3180 0.8481 0.6866 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6091(9) 0.5633(8) 0.7231(4) 0.073(3) Uani 1 1 d . . . . .
H13 H 0.6985 0.5572 0.7191 0.087 Uiso 1 1 calc R U . . .
F21 F 0.6741(10) 1.0163(8) 1.0679(4) 0.169(4) Uani 1 1 d . . . . .
C53 C 0.4478(9) 0.8703(8) 0.7420(4) 0.074(3) Uani 1 1 d . . . . .
H53 H 0.5028 0.8027 0.7438 0.088 Uiso 1 1 calc R U . . .
C10 C 0.3527(10) 0.5746(9) 0.7341(4) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.2647 0.5757 0.7385 0.095 Uiso 1 1 calc R U . . .
C41 C -0.2988(10) 1.1609(8) 0.4457(5) 0.080(3) Uani 1 1 d . . . . .
H41A H -0.3393 1.2108 0.4719 0.120 Uiso 1 1 calc R U . . .
H41B H -0.3601 1.1625 0.4152 0.120 Uiso 1 1 calc R U . . .
H41C H -0.2224 1.1780 0.4295 0.120 Uiso 1 1 calc R U . . .
C60 C 0.7728(10) 1.0113(9) 1.0398(4) 0.074(3) Uani 1 1 d . . . . .
C22 C 0.2193(10) 0.9219(10) 0.2568(4) 0.097(4) Uani 1 1 d . . . . .
H22A H 0.1612 0.9165 0.2882 0.146 Uiso 1 1 calc R U . . .
H22B H 0.1738 0.9255 0.2209 0.146 Uiso 1 1 calc R U . . .
H22C H 0.2483 0.9837 0.2580 0.146 Uiso 1 1 calc R U . . .
C38 C 1.1039(13) 0.4108(12) 0.7909(4) 0.099(4) Uani 1 1 d . . . . .
C11 C 0.4257(11) 0.5786(9) 0.7805(4) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.3863 0.5832 0.8164 0.102 Uiso 1 1 calc R U . . .
O7 O 1.0030(14) 0.7112(12) 0.9092(6) 0.072(4) Uani 0.5 1 d . . P A 1
C15 C 0.6316(11) 0.6003(8) 0.8213(4) 0.077(3) Uani 1 1 d . . . . .
C21 C 0.3560(12) 0.7686(11) 0.2159(4) 0.102(4) Uani 1 1 d . . . . .
H21A H 0.4454 0.7599 0.2043 0.153 Uiso 1 1 calc R U . . .
H21B H 0.2979 0.7998 0.1837 0.153 Uiso 1 1 calc R U . . .
H21C H 0.3432 0.7017 0.2290 0.153 Uiso 1 1 calc R U . . .
C51 C 0.3997(12) 1.0403(10) 0.7692(5) 0.091(3) Uani 1 1 d . . . . .
H51 H 0.4185 1.0897 0.7906 0.110 Uiso 1 1 calc R U . . .
C50 C 0.2941(11) 1.0680(8) 0.7325(5) 0.085(3) Uani 1 1 d . . . . .
H50 H 0.2432 1.1370 0.7279 0.102 Uiso 1 1 calc R U . . .
F7 F 0.5767(12) 0.5954(10) 1.1149(6) 0.196(5) Uani 1 1 d . . . . .
C63 C 1.0830(11) 0.8726(17) 0.8211(5) 0.155(8) Uani 1 1 d . . . . .
H63A H 1.0879 0.9260 0.7904 0.186 Uiso 1 1 calc R U . . .
H63B H 1.0384 0.9058 0.8536 0.186 Uiso 1 1 calc R U . . .
C59 C 0.7748(16) 0.9506(10) 0.9893(5) 0.109(5) Uani 1 1 d . . . . .
C20 C 0.5236(16) 0.656(2) 1.0727(5) 0.159(9) Uani 1 1 d . . . . .
C18 C 0.5454(11) 0.6952(11) 0.9732(6) 0.104(4) Uani 1 1 d . U . . .
C16 C 0.5778(16) 0.6182(12) 0.8754(5) 0.129(6) Uani 1 1 d . . . . .
H16 H 0.4980 0.6038 0.8840 0.155 Uiso 1 1 calc R U . . .
C58 C 0.7332(13) 1.0058(11) 0.9333(4) 0.118(6) Uani 1 1 d D . . . .
C17 C 0.6370(18) 0.6551(12) 0.9152(5) 0.128(6) Uani 1 1 d . . . . .
C19 C 0.6019(16) 0.6339(14) 1.0189(8) 0.133(5) Uani 1 1 d . U . . .
F18 F 0.9199(7) 0.9310(8) 0.9677(6) 0.215(7) Uani 1 1 d . U . . .
F11 F 1.041(2) 0.3841(10) 0.8831(3) 0.311(11) Uani 1 1 d . U . . .
C64 C 1.2094(15) 0.8084(15) 0.8375(6) 0.146(6) Uani 1 1 d . . . . .
H64A H 1.2015 0.7520 0.8650 0.219 Uiso 1 1 calc R U . . .
H64B H 1.2586 0.8488 0.8547 0.219 Uiso 1 1 calc R U . . .
H64C H 1.2542 0.7807 0.8041 0.219 Uiso 1 1 calc R U . . .
O9 O 0.1151(12) 0.7545(9) 0.6955(5) 0.137(3) Uani 1 1 d G . . . .
H9A H 0.1546 0.7743 0.6673 0.206 Uiso 1 1 d G U . . .
H9B H 0.0957 0.8010 0.7179 0.206 Uiso 1 1 d G U . . .
F12 F 0.9606(10) 0.2280(6) 0.8777(3) 0.140(3) Uani 1 1 d . . . . .
F13 F 1.0177(16) 0.2186(9) 0.7940(4) 0.210(6) Uani 1 1 d . . . . .
C40 C 1.050(2) 0.2522(17) 0.8389(8) 0.219(10) Uani 1 1 d D U . . .
C39 C 1.026(3) 0.3597(16) 0.8312(6) 0.201(9) Uani 1 1 d D U . . .
F14 F 1.1845(11) 0.2293(7) 0.8494(5) 0.180(5) Uani 1 1 d D U . . .
O7A O 1.0049(17) 0.632(2) 0.9146(8) 0.100(7) Uani 0.5 1 d . . P A 2
C1A C 1.098(3) 0.691(3) 0.9890(14) 0.102(11) Uani 0.5 1 d . . P A 2
H1AD H 1.1872 0.6511 0.9845 0.154 Uiso 0.5 1 calc R U P A 2
H1AE H 1.0841 0.7047 1.0287 0.154 Uiso 0.5 1 calc R U P A 2
H1AF H 1.0820 0.7563 0.9650 0.154 Uiso 0.5 1 calc R U P A 2
C2A C 1.016(2) 0.6382(19) 0.9735(11) 0.084(6) Uani 0.5 1 d . . P A 2
H2AD H 0.9293 0.6703 0.9877 0.100 Uiso 0.5 1 calc R U P A 2
H2AE H 1.0446 0.5678 0.9927 0.100 Uiso 0.5 1 calc R U P A 2
C0AA C 1.073(3) 0.6146(18) 0.9386(10) 0.087(8) Uani 0.5 1 d . . P A 1
H0AA H 1.1489 0.5829 0.9162 0.104 Uiso 0.5 1 calc R U P A 1
H0AB H 1.0174 0.5678 0.9429 0.104 Uiso 0.5 1 calc R U P A 1
C3AA C 1.118(3) 0.631(2) 0.9968(12) 0.093(10) Uani 0.5 1 d . . P A 1
H3AA H 1.1436 0.6949 0.9943 0.140 Uiso 0.5 1 calc R U P A 1
H3AB H 1.1924 0.5737 1.0098 0.140 Uiso 0.5 1 calc R U P A 1
H3AC H 1.0481 0.6344 1.0237 0.140 Uiso 0.5 1 calc R U P A 1


_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
F10 C39 1.58(3) . ?
Yb01 O5 2.229(8) . y
Yb01 O4 2.271(8) . y
Yb01 O2 2.279(8) . y
Yb01 O3 2.280(6) . y
Yb01 O6 2.281(8) . y
Yb01 O1 2.304(8) . y
Yb01 O8 2.344(9) . y
Yb01 O7 2.352(13) . y
Yb01 O7A 2.46(2) . ?
F1 C18 1.338(12) . ?
F8 C38 1.341(13) . ?
F2 C18 1.278(14) . ?
N6 N5 1.252(9) . ?
N6 C29 1.427(10) . ?
N5 C26 1.419(10) . ?
F17 C59 1.254(13) . ?
O3 C35 1.248(11) . ?
O6 C57 1.272(15) . ?
N2 N3 1.251(9) . ?
N2 C6 1.413(11) . ?
F20 C60 1.286(12) . ?
O5 C55 1.249(11) . ?
O4 C37 1.259(11) . ?
N8 N9 1.266(11) . ?
N8 C46 1.412(13) . ?
N9 C49 1.429(13) . ?
N7 C43 1.365(13) . ?
N7 C42 1.429(12) . ?
N7 C41 1.456(13) . ?
O2 C17 1.285(15) . ?
C26 C27 1.384(13) . ?
C26 C25 1.390(11) . ?
O1 C15 1.231(12) . ?
N1 C3 1.376(11) . ?
N1 C2AA 1.446(12) . ?
N1 C1AA 1.448(11) . ?
N3 C9 1.428(11) . ?
F15 C58 1.209(12) . ?
F9 C38 1.342(13) . ?
C29 C34 1.390(11) . ?
C29 C30 1.396(12) . ?
F4 C19 1.423(16) . ?
C25 C24 1.378(12) . ?
C25 H25 0.9500 . ?
C32 C33 1.382(12) . ?
C32 C31 1.401(11) . ?
C32 C35 1.499(12) . ?
N4 C23 1.378(11) . ?
N4 C22 1.428(14) . ?
N4 C21 1.454(14) . ?
C52 C51 1.387(16) . ?
C52 C53 1.400(12) . ?
C52 C55 1.497(14) . ?
C3 C8 1.409(12) . ?
C3 C4 1.413(11) . ?
C6 C7 1.389(11) . ?
C6 C5 1.394(12) . ?
C9 C14 1.375(11) . ?
C9 C10 1.392(12) . ?
C30 C31 1.381(11) . ?
C30 H30 0.9500 . ?
C36 C37 1.368(12) . ?
C36 C35 1.401(15) . ?
C36 H36 0.9500 . ?
C31 H31 0.9500 . ?
C55 C56 1.412(12) . ?
C33 C34 1.366(12) . ?
C33 H33 0.9500 . ?
C43 C44 1.398(13) . ?
C43 C48 1.404(14) . ?
C23 C24 1.395(13) . ?
C23 C28 1.415(12) . ?
C34 H34 0.9500 . ?
C44 C45 1.369(14) . ?
C44 H44 0.9500 . ?
C5 C4 1.367(12) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C4 H4 0.9500 . ?
C27 C28 1.351(12) . ?
C27 H27 0.9500 . ?
C14 C13 1.364(12) . ?
C14 H14 0.9500 . ?
C45 C46 1.389(14) . ?
C45 H45 0.9500 . ?
F5 C20 1.212(17) . ?
C28 H28 0.9500 . ?
C8 C7 1.366(12) . ?
C8 H8 0.9500 . ?
C46 C47 1.377(14) . ?
F19 C60 1.279(12) . ?
F16 C58 1.460(14) . ?
C7 H7 0.9500 . ?
C56 C57 1.348(16) . ?
C56 H56 0.9500 . ?
C37 C38 1.520(17) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C47 C48 1.363(15) . ?
C47 H47 0.9500 . ?
C57 C58 1.575(13) . ?
C12 C11 1.376(14) . ?
C12 C13 1.403(12) . ?
C12 C15 1.478(12) . ?
F6 C20 1.41(3) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C49 C54 1.372(13) . ?
C49 C50 1.387(13) . ?
F3 C19 1.447(19) . ?
C48 H48 0.9500 . ?
O8 C63 1.534(17) . ?
O8 H8A 0.8400 . ?
C54 C53 1.386(13) . ?
C54 H54 0.9500 . ?
C13 H13 0.9500 . ?
F21 C60 1.241(12) . ?
C53 H53 0.9500 . ?
C10 C11 1.374(14) . ?
C10 H10 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C60 C59 1.523(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C38 C39 1.51(2) . ?
C11 H11 0.9500 . ?
O7 C0AA 1.44(3) . ?
C15 C16 1.422(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C51 C50 1.385(16) . ?
C51 H51 0.9500 . ?
C50 H50 0.9500 . ?
F7 C20 1.27(2) . ?
C63 C64 1.44(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C59 C58 1.472(17) . ?
C59 F18 1.603(18) . ?
C20 C19 1.53(2) . ?
C18 C19 1.34(2) . ?
C18 C17 1.733(19) . ?
C16 C17 1.357(15) . ?
C16 H16 0.9500 . ?
F11 C39 1.331(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8503 . ?
F12 C40 1.41(2) . ?
F13 C40 1.292(19) . ?
C40 C39 1.414(17) . ?
C40 F14 1.417(18) . ?
O7A C2A 1.42(3) . ?
C1A C2A 1.36(4) . ?
C1A H1AD 0.9800 . ?
C1A H1AE 0.9800 . ?
C1A H1AF 0.9800 . ?
C2A H2AD 0.9900 . ?
C2A H2AE 0.9900 . ?
C0AA C3AA 1.53(4) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 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
O5 Yb01 O4 142.6(2) . . y
O5 Yb01 O2 87.1(3) . . ?
O4 Yb01 O2 108.3(3) . . y
O5 Yb01 O3 74.9(3) . . ?
O4 Yb01 O3 73.1(3) . . ?
O2 Yb01 O3 144.3(3) . . ?
O5 Yb01 O6 73.8(3) . . ?
O4 Yb01 O6 142.1(3) . . ?
O2 Yb01 O6 76.2(3) . . ?
O3 Yb01 O6 125.4(3) . . y
O5 Yb01 O1 75.8(3) . . ?
O4 Yb01 O1 77.0(3) . . ?
O2 Yb01 O1 72.0(3) . . ?
O3 Yb01 O1 73.7(3) . . ?
O6 Yb01 O1 136.6(2) . . y
O5 Yb01 O8 102.1(4) . . y
O4 Yb01 O8 84.4(4) . . ?
O2 Yb01 O8 145.7(3) . . y
O3 Yb01 O8 69.4(3) . . y
O6 Yb01 O8 74.9(3) . . ?
O1 Yb01 O8 142.2(3) . . ?
O5 Yb01 O7 135.7(4) . . ?
O4 Yb01 O7 81.4(4) . . ?
O2 Yb01 O7 78.8(4) . . ?
O3 Yb01 O7 134.9(4) . . ?
O6 Yb01 O7 62.2(4) . . ?
O1 Yb01 O7 135.6(5) . . y
O8 Yb01 O7 71.6(5) . . ?
O5 Yb01 O7A 151.3(5) . . ?
O4 Yb01 O7A 63.9(5) . . ?
O2 Yb01 O7A 69.8(5) . . ?
O3 Yb01 O7A 133.6(4) . . ?
O6 Yb01 O7A 84.2(6) . . ?
O1 Yb01 O7A 110.8(7) . . ?
O8 Yb01 O7A 89.2(6) . . ?
N5 N6 C29 114.8(7) . . ?
N6 N5 C26 115.0(7) . . ?
C35 O3 Yb01 134.1(8) . . ?
C57 O6 Yb01 132.3(6) . . ?
N3 N2 C6 115.1(7) . . ?
C55 O5 Yb01 139.1(6) . . ?
C37 O4 Yb01 129.3(6) . . ?
N9 N8 C46 115.3(9) . . ?
N8 N9 C49 114.1(8) . . ?
C43 N7 C42 122.3(9) . . ?
C43 N7 C41 119.6(8) . . ?
C42 N7 C41 118.2(9) . . ?
C17 O2 Yb01 131.8(7) . . ?
C27 C26 C25 119.0(8) . . ?
C27 C26 N5 125.4(7) . . ?
C25 C26 N5 115.5(8) . . ?
C15 O1 Yb01 135.1(6) . . ?
C3 N1 C2AA 120.8(7) . . ?
C3 N1 C1AA 120.4(7) . . ?
C2AA N1 C1AA 118.3(8) . . ?
N2 N3 C9 113.1(7) . . ?
C34 C29 C30 119.5(8) . . ?
C34 C29 N6 116.3(8) . . ?
C30 C29 N6 124.2(7) . . ?
C24 C25 C26 120.7(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C33 C32 C31 118.8(8) . . ?
C33 C32 C35 118.1(8) . . ?
C31 C32 C35 123.0(9) . . ?
C23 N4 C22 120.9(9) . . ?
C23 N4 C21 119.4(9) . . ?
C22 N4 C21 119.6(9) . . ?
C51 C52 C53 118.2(10) . . ?
C51 C52 C55 124.1(8) . . ?
C53 C52 C55 117.6(9) . . ?
N1 C3 C8 121.7(7) . . ?
N1 C3 C4 121.2(8) . . ?
C8 C3 C4 117.1(8) . . ?
C7 C6 C5 117.8(8) . . ?
C7 C6 N2 125.8(8) . . ?
C5 C6 N2 116.3(7) . . ?
C14 C9 C10 118.2(8) . . ?
C14 C9 N3 126.1(8) . . ?
C10 C9 N3 115.8(8) . . ?
C31 C30 C29 119.0(8) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C37 C36 C35 121.7(9) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C30 C31 C32 121.2(9) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
O5 C55 C56 122.3(10) . . ?
O5 C55 C52 116.3(8) . . ?
C56 C55 C52 121.3(10) . . ?
C34 C33 C32 120.5(8) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N7 C43 C44 122.0(10) . . ?
N7 C43 C48 121.1(9) . . ?
C44 C43 C48 116.8(10) . . ?
N4 C23 C24 122.2(8) . . ?
N4 C23 C28 121.8(9) . . ?
C24 C23 C28 116.0(8) . . ?
C33 C34 C29 121.0(9) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C45 C44 C43 121.5(10) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C25 C24 C23 121.3(8) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C28 C27 C26 120.0(8) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C13 C14 C9 121.1(8) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C44 C45 C46 121.0(9) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C27 C28 C23 123.0(9) . . ?
C27 C28 H28 118.5 . . ?
C23 C28 H28 118.5 . . ?
C7 C8 C3 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C47 C46 C45 117.7(10) . . ?
C47 C46 N8 117.6(10) . . ?
C45 C46 N8 124.6(9) . . ?
C8 C7 C6 121.7(8) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C57 C56 C55 122.5(11) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
O4 C37 C36 130.2(11) . . ?
O4 C37 C38 111.3(8) . . ?
C36 C37 C38 118.5(9) . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C47 C46 122.1(11) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
O3 C35 C36 121.4(9) . . ?
O3 C35 C32 115.9(10) . . ?
C36 C35 C32 122.7(8) . . ?
O6 C57 C56 128.0(9) . . ?
O6 C57 C58 117.5(11) . . ?
C56 C57 C58 114.5(12) . . ?
C11 C12 C13 116.6(9) . . ?
C11 C12 C15 125.2(9) . . ?
C13 C12 C15 117.6(9) . . ?
N1 C1AA H1AA 109.5 . . ?
N1 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
N1 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
N1 C2AA H2AA 109.5 . . ?
N1 C2AA H2AB 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
N1 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C54 C49 C50 119.5(10) . . ?
C54 C49 N9 124.0(8) . . ?
C50 C49 N9 116.3(9) . . ?
C47 C48 C43 120.8(10) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C63 O8 Yb01 137.6(6) . . ?
C63 O8 H8A 109.5 . . ?
Yb01 O8 H8A 86.5 . . ?
C49 C54 C53 120.0(9) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C14 C13 C12 121.5(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C54 C53 C52 121.1(10) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C11 C10 C9 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F21 C60 F19 108.0(11) . . ?
F21 C60 F20 108.6(10) . . ?
F19 C60 F20 106.4(9) . . ?
F21 C60 C59 111.5(10) . . ?
F19 C60 C59 107.4(10) . . ?
F20 C60 C59 114.6(9) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F8 C38 F9 105.9(11) . . ?
F8 C38 C39 108.1(10) . . ?
F9 C38 C39 112.6(13) . . ?
F8 C38 C37 113.5(8) . . ?
F9 C38 C37 109.6(10) . . ?
C39 C38 C37 107.2(14) . . ?
C10 C11 C12 122.2(9) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C0AA O7 Yb01 120.4(17) . . ?
O1 C15 C16 121.9(9) . . ?
O1 C15 C12 118.2(9) . . ?
C16 C15 C12 119.7(10) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C50 C51 C52 120.3(9) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C50 C49 120.8(11) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C64 C63 O8 103.8(16) . . ?
C64 C63 H63A 111.0 . . ?
O8 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
O8 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
F17 C59 C58 120.8(9) . . ?
F17 C59 C60 112.5(10) . . ?
C58 C59 C60 119.1(11) . . ?
F17 C59 F18 107.2(12) . . ?
C58 C59 F18 87.4(11) . . ?
C60 C59 F18 103.6(9) . . ?
F5 C20 F7 117.0(17) . . ?
F5 C20 F6 101(2) . . ?
F7 C20 F6 94.9(12) . . ?
F5 C20 C19 123.9(12) . . ?
F7 C20 C19 111.5(18) . . ?
F6 C20 C19 100.8(15) . . ?
F2 C18 F1 111.2(10) . . ?
F2 C18 C19 113.4(12) . . ?
F1 C18 C19 109.8(14) . . ?
F2 C18 C17 106.1(12) . . ?
F1 C18 C17 108.9(9) . . ?
C19 C18 C17 107.3(13) . . ?
C17 C16 C15 122.1(12) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
F15 C58 F16 111.7(15) . . ?
F15 C58 C59 120.9(10) . . ?
F16 C58 C59 87.4(11) . . ?
F15 C58 C57 110.3(9) . . ?
F16 C58 C57 111.9(9) . . ?
C59 C58 C57 112.8(11) . . ?
O2 C17 C16 127.8(12) . . ?
O2 C17 C18 115.2(9) . . ?
C16 C17 C18 115.9(13) . . ?
C18 C19 F4 113.3(13) . . ?
C18 C19 F3 109.0(13) . . ?
F4 C19 F3 96.9(13) . . ?
C18 C19 C20 112.5(17) . . ?
F4 C19 C20 114.3(13) . . ?
F3 C19 C20 109.5(16) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H9A O9 H9B 109.4 . . ?
F13 C40 F12 100.9(15) . . ?
F13 C40 C39 110.5(16) . . ?
F12 C40 C39 108.3(17) . . ?
F13 C40 F14 115.1(18) . . ?
F12 C40 F14 124.9(17) . . ?
C39 C40 F14 96.9(19) . . ?
F11 C39 C40 103.4(16) . . ?
F11 C39 C38 108.7(15) . . ?
C40 C39 C38 122(2) . . ?
F11 C39 F10 116(2) . . ?
C40 C39 F10 93.7(14) . . ?
C38 C39 F10 112.8(15) . . ?
C2A O7A Yb01 138.8(18) . . ?
C2A C1A H1AD 109.5 . . ?
C2A C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
C2A C1A H1AF 109.5 . . ?
H1AD C1A H1AF 109.5 . . ?
H1AE C1A H1AF 109.5 . . ?
C1A C2A O7A 116(2) . . ?
C1A C2A H2AD 108.3 . . ?
O7A C2A H2AD 108.3 . . ?
C1A C2A H2AE 108.3 . . ?
O7A C2A H2AE 108.3 . . ?
H2AD C2A H2AE 107.4 . . ?
O7 C0AA C3AA 110(2) . . ?
O7 C0AA H0AA 109.6 . . ?
C3AA C0AA H0AA 109.6 . . ?
O7 C0AA H0AB 109.6 . . ?
C3AA C0AA H0AB 109.6 . . ?
H0AA C0AA H0AB 108.1 . . ?
C0AA C3AA H3AA 109.5 . . ?
C0AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
C0AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -3.782
_refine_diff_density_rms         0.111

