# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1401078'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
Yb, 3(C O3 F3 S), 4(C10 H8 N2 O2), 2(C H Cl3), 2(C H4 O)
;
_chemical_formula_sum            'C47 H42 Cl6 F9 N8 O19 S3 Yb'
_chemical_formula_weight         1675.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   24.260(11)
_cell_length_b                   24.415(8)
_cell_length_c                   24.531(8)
_cell_angle_alpha                83.566(3)
_cell_angle_beta                 62.292(4)
_cell_angle_gamma                61.717(4)
_cell_volume                     11218(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    18053
_cell_measurement_theta_min      3.6330
_cell_measurement_theta_max      62.2160

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             4998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    5.843
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.51694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measurement_method       ' /w scans'
_diffrn_reflns_number            49687
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         62.347
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.749
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.749
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.749
_reflns_number_total             30412
_reflns_number_gt                24965
_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.

 Structure factors included contributions from the .fab file.

 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Altomare et. al., 1999)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'

_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.081 0.077 0.505 5032 1699 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
residual electron density included as combination of missing anions and solvent
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1141P)²+22.2235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30412
_refine_ls_number_parameters     1635
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Yb1 Yb 0.15864(2) 0.27999(2) 0.13753(2) 0.02011(11) Uani 1 1 d . . . . .
Yb2 Yb -0.25688(2) 0.28067(2) 0.73040(2) 0.01967(11) Uani 1 1 d . . . . .
O16 O -0.2451(3) 0.2872(2) 0.6301(2) 0.0289(11) Uani 1 1 d . . . . .
O6 O 0.5525(2) 0.2229(2) 0.2799(2) 0.0283(10) Uani 1 1 d . U . . .
O1 O 0.0636(3) 0.2761(2) 0.2247(2) 0.0300(11) Uani 1 1 d . . . . .
O11 O 0.2193(3) 0.2629(2) 0.0251(2) 0.0319(11) Uani 1 1 d . . . . .
N1 N 0.0429(3) 0.2784(3) 0.2855(3) 0.0318(14) Uani 1 1 d . . . . .
N6 N 0.5068(3) 0.2161(3) 0.2696(3) 0.0258(12) Uani 1 1 d . . . . .
N16 N -0.2666(3) 0.2635(3) 0.6027(2) 0.0258(12) Uani 1 1 d . . . . .
N11 N 0.2350(3) 0.2153(3) -0.0101(2) 0.0267(13) Uani 1 1 d . . . . .
C1 C 0.0756(4) 0.2274(4) 0.3089(3) 0.0326(16) Uani 1 1 d . . . . .
H1 H 0.1177 0.1917 0.2816 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0478(4) 0.2273(4) 0.3718(3) 0.0352(17) Uani 1 1 d . . . . .
H2 H 0.0704 0.1910 0.3878 0.042 Uiso 1 1 calc R U . . .
C80 C -0.2216(4) 0.2066(4) 0.5685(4) 0.0412(19) Uani 1 1 d . . . . .
H80 H -0.1761 0.1833 0.5665 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1869(4) 0.2194(4) -0.0253(3) 0.0335(17) Uani 1 1 d . . . . .
H51 H 0.1431 0.2571 -0.0127 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3141(4) 0.1122(4) -0.0646(4) 0.0366(18) Uani 1 1 d . . . . .
H54 H 0.3593 0.0759 -0.0787 0.044 Uiso 1 1 calc R U . . .
C52 C 0.2010(5) 0.1692(4) -0.0588(4) 0.0387(18) Uani 1 1 d . . . . .
H52 H 0.1663 0.1724 -0.0688 0.046 Uiso 1 1 calc R U . . .
C53 C 0.2637(4) 0.1146(4) -0.0786(3) 0.0316(17) Uani 1 1 d . . . . .
C76 C -0.3319(4) 0.2955(4) 0.6090(4) 0.0389(19) Uani 1 1 d . . . . .
H76 H -0.3642 0.3352 0.6344 0.047 Uiso 1 1 calc R U . . .
O5 O 0.2135(3) 0.2043(2) 0.1912(2) 0.0295(11) Uani 1 1 d . . . . .
N5 N 0.2602(3) 0.2035(3) 0.2063(3) 0.0292(13) Uani 1 1 d . . . . .
C21 C 0.2363(4) 0.2375(4) 0.2602(3) 0.0340(17) Uani 1 1 d . . . . .
H21 H 0.1868 0.2608 0.2875 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3779(4) 0.1667(4) 0.1832(4) 0.0373(18) Uani 1 1 d . . . . .
H24 H 0.4271 0.1411 0.1563 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3566(4) 0.2032(4) 0.2364(3) 0.0294(15) Uani 1 1 d . . . . .
C26 C 0.4089(4) 0.2068(4) 0.2493(3) 0.0339(17) Uani 1 1 d . . . . .
C28 C 0.5240(4) 0.1971(4) 0.2122(4) 0.0360(17) Uani 1 1 d . . . . .
H28 H 0.5694 0.1880 0.1787 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3295(4) 0.1673(4) 0.1692(3) 0.0332(17) Uani 1 1 d . . . . .
H25 H 0.3450 0.1420 0.1330 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4760(4) 0.1908(4) 0.2017(4) 0.0377(18) Uani 1 1 d . . . . .
H27 H 0.4894 0.1754 0.1612 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4428(4) 0.2301(4) 0.3168(4) 0.0368(18) Uani 1 1 d . . . . .
H29 H 0.4310 0.2440 0.3573 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3943(4) 0.2247(4) 0.3074(4) 0.0400(19) Uani 1 1 d . . . . .
H30 H 0.3496 0.2336 0.3419 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2838(4) 0.2377(4) 0.2744(3) 0.0330(17) Uani 1 1 d . . . . .
H22 H 0.2669 0.2623 0.3116 0.040 Uiso 1 1 calc R U . . .
O4 O -0.2430(3) 0.1218(2) 0.2870(2) 0.0295(10) Uani 1 1 d . . . . .
O12 O 0.3284(3) -0.1080(2) -0.1923(2) 0.0291(10) Uani 1 1 d . . . . .
O8 O 0.2312(3) 0.6867(2) 0.2008(2) 0.0296(11) Uani 1 1 d . . . . .
O15 O 0.1310(3) 0.3805(2) 0.1106(2) 0.0278(10) Uani 1 1 d . . . . .
O9 O 0.2674(3) 0.2763(3) 0.1055(2) 0.0360(12) Uani 1 1 d . . . . .
O2 O -0.1396(3) 0.2641(2) 0.6659(2) 0.0319(11) Uani 1 1 d . . . . .
O3 O 0.0648(3) 0.3090(2) 0.1138(2) 0.0330(11) Uani 1 1 d . . . . .
O7 O 0.1331(3) 0.3427(2) 0.2216(2) 0.0362(12) Uani 1 1 d . . . . .
O13 O 0.1773(3) 0.1826(2) 0.1072(2) 0.0311(11) Uani 1 1 d . . . . .
N3 N 0.0203(3) 0.2863(3) 0.1357(3) 0.0326(14) Uani 1 1 d . . . . .
N2 N -0.1100(3) 0.2691(3) 0.6057(2) 0.0266(12) Uani 1 1 d . . . . .
N4 N -0.2046(3) 0.1510(3) 0.2624(3) 0.0293(13) Uani 1 1 d . . . . .
N12 N 0.3120(3) -0.0537(3) -0.1677(3) 0.0295(13) Uani 1 1 d . . . . .
N13 N 0.1913(3) 0.1311(3) 0.1343(3) 0.0271(13) Uani 1 1 d . . . . .
N7 N 0.1453(3) 0.3906(3) 0.2179(3) 0.0301(13) Uani 1 1 d . . . . .
N15 N 0.0945(3) 0.4126(3) 0.0801(3) 0.0306(13) Uani 1 1 d . . . . .
N8 N 0.2154(3) 0.6410(3) 0.2050(3) 0.0289(13) Uani 1 1 d . . . . .
C68 C 0.3121(4) -0.1468(4) 0.2074(3) 0.0333(16) Uani 1 1 d . . . . .
H68 H 0.3537 -0.1844 0.1830 0.040 Uiso 1 1 calc R U . . .
N9 N 0.3120(3) 0.2857(3) 0.0525(3) 0.0313(14) Uani 1 1 d . . . . .
C81 C -0.3242(4) 0.1893(4) 0.5023(3) 0.0334(17) Uani 1 1 d . . . . .
C78 C -0.3054(4) 0.2137(4) 0.5397(3) 0.0320(16) Uani 1 1 d . . . . .
C6 C -0.0455(4) 0.2762(4) 0.4796(3) 0.0357(17) Uani 1 1 d . . . . .
C35 C 0.0923(4) 0.4494(4) 0.2325(4) 0.0384(18) Uani 1 1 d . . . . .
H35 H 0.0459 0.4563 0.2446 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0392(4) 0.2199(4) 0.5019(3) 0.0371(18) Uani 1 1 d . . . . .
H7 H -0.0123 0.1826 0.4732 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1498(4) 0.6489(4) 0.2431(3) 0.0370(18) Uani 1 1 d . . . . .
H39 H 0.1136 0.6883 0.2680 0.044 Uiso 1 1 calc R U . . .
C9 C -0.1167(5) 0.3248(4) 0.5868(3) 0.0405(19) Uani 1 1 d . . . . .
H9 H -0.1429 0.3611 0.6167 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1708(4) 0.4909(4) 0.2131(4) 0.0353(17) Uani 1 1 d . . . . .
C70 C 0.1926(5) -0.0390(3) 0.2778(4) 0.0380(18) Uani 1 1 d . . . . .
H70 H 0.1510 -0.0018 0.3030 0.046 Uiso 1 1 calc R U . . .
C69 C 0.2078(4) -0.0947(4) 0.3010(3) 0.0346(17) Uani 1 1 d . . . . .
H69 H 0.1765 -0.0960 0.3423 0.041 Uiso 1 1 calc R U . . .
C77 C -0.3527(5) 0.2707(4) 0.5780(4) 0.0413(19) Uani 1 1 d . . . . .
H77 H -0.3997 0.2931 0.5833 0.050 Uiso 1 1 calc R U . . .
C32 C 0.2248(4) 0.4290(4) 0.1991(4) 0.0376(18) Uani 1 1 d . . . . .
H32 H 0.2715 0.4208 0.1874 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1864(4) 0.5428(3) 0.2102(4) 0.0366(18) Uani 1 1 d . . . . .
C40 C 0.1346(5) 0.6014(4) 0.2465(4) 0.0401(18) Uani 1 1 d . . . . .
H40 H 0.0879 0.6081 0.2740 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2116(5) 0.3797(4) 0.2021(4) 0.0420(19) Uani 1 1 d . . . . .
H31 H 0.2490 0.3378 0.1930 0.050 Uiso 1 1 calc R U . . .
C8 C -0.0707(4) 0.2164(4) 0.5640(3) 0.0376(18) Uani 1 1 d . . . . .
H8 H -0.0652 0.1771 0.5780 0.045 Uiso 1 1 calc R U . . .
C67 C 0.2985(4) -0.0924(4) 0.1834(3) 0.0375(18) Uani 1 1 d . . . . .
H67 H 0.3312 -0.0923 0.1424 0.045 Uiso 1 1 calc R U . . .
O20 O -0.1790(3) 0.1837(2) 0.7461(2) 0.0290(10) Uani 1 1 d . . . . .
O22 O -0.3301(3) 0.2711(2) 0.8318(2) 0.0283(10) Uani 1 1 d . U . . .
O18 O -0.2755(3) 0.3827(2) 0.7136(2) 0.0314(11) Uani 1 1 d . . . . .
N20 N -0.1142(3) 0.1604(3) 0.7399(3) 0.0252(12) Uani 1 1 d . . . . .
N22 N -0.3217(3) 0.2623(3) 0.8825(2) 0.0260(11) Uani 1 1 d . U . . .
N18 N -0.3251(3) 0.4298(3) 0.7014(3) 0.0336(14) Uani 1 1 d . . . . .
C62 C 0.1531(4) 0.0706(3) 0.2101(3) 0.0327(16) Uani 1 1 d . . . . .
H62 H 0.1154 0.0667 0.2444 0.039 Uiso 1 1 calc R U . . .
C61 C 0.1379(4) 0.1248(3) 0.1820(3) 0.0314(16) Uani 1 1 d . . . . .
H61 H 0.0902 0.1571 0.1964 0.038 Uiso 1 1 calc R U . . .
C111 C -0.3063(4) 0.2337(3) 1.0500(3) 0.0289(14) Uani 1 1 d . U . . .
C87 C -0.4352(5) 0.5214(4) 0.7390(4) 0.0410(19) Uani 1 1 d . . . . .
H87 H -0.4782 0.5497 0.7732 0.049 Uiso 1 1 calc R U . . .
C64 C 0.2751(4) 0.0318(4) 0.1396(3) 0.0357(17) Uani 1 1 d . . . . .
H64 H 0.3233 0.0003 0.1244 0.043 Uiso 1 1 calc R U . . .
C57 C 0.2314(4) 0.0356(4) -0.0907(4) 0.0383(18) Uani 1 1 d . . . . .
H57 H 0.1858 0.0595 -0.0565 0.046 Uiso 1 1 calc R U . . .
C101 C 0.0888(4) 0.0715(3) 0.7298(3) 0.0306(16) Uani 1 1 d . . . . .
C20 C -0.1834(4) 0.2346(4) 0.2688(4) 0.0374(18) Uani 1 1 d . . . . .
H20 H -0.1975 0.2725 0.2906 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0081(4) 0.2073(4) 0.1330(4) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.0055 0.1684 0.1133 0.050 Uiso 1 1 calc R U . . .
C98 C 0.0196(4) 0.1045(4) 0.7308(3) 0.0335(16) Uani 1 1 d . . . . .
C56 C 0.2792(4) 0.0563(4) -0.1113(3) 0.0329(17) Uani 1 1 d . . . . .
C13 C -0.0732(4) 0.2380(4) 0.1848(4) 0.0329(16) Uani 1 1 d . . . . .
C108 C -0.3096(4) 0.2440(3) 0.9899(3) 0.0300(14) Uani 1 1 d . U . . .
C86 C -0.3859(4) 0.4707(4) 0.7494(3) 0.0361(17) Uani 1 1 d . . . . .
H86 H -0.3943 0.4640 0.7908 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1211(4) 0.2090(4) 0.2124(3) 0.0314(16) Uani 1 1 d . . . . .
C37 C 0.2524(4) 0.5370(4) 0.1711(4) 0.0411(19) Uani 1 1 d . . . . .
H37 H 0.2890 0.4985 0.1448 0.049 Uiso 1 1 calc R U . . .
C97 C 0.0089(4) 0.0859(4) 0.6875(4) 0.0408(19) Uani 1 1 d . . . . .
H97 H 0.0476 0.0541 0.6537 0.049 Uiso 1 1 calc R U . . .
C60 C 0.3445(4) 0.0223(4) -0.1624(4) 0.0394(18) Uani 1 1 d . . . . .
H60 H 0.3787 0.0365 -0.1780 0.047 Uiso 1 1 calc R U . . .
C91 C -0.4743(4) 0.5909(3) 0.6673(3) 0.0333(16) Uani 1 1 d . . . . .
C46 C 0.4620(4) 0.3162(4) -0.1098(3) 0.0372(17) Uani 1 1 d . . . . .
C17 C -0.1029(4) 0.1536(4) 0.1826(4) 0.043(2) Uani 1 1 d . . . . .
H17 H -0.0605 0.1347 0.1443 0.052 Uiso 1 1 calc R U . . .
C50 C 0.4736(4) 0.3662(4) -0.1050(3) 0.044(2) Uani 1 1 d . . . . .
H50 H 0.4439 0.3953 -0.0679 0.053 Uiso 1 1 calc R U . . .
C3 C -0.0125(4) 0.2791(4) 0.4124(3) 0.0352(17) Uani 1 1 d . . . . .
C14 C -0.0916(5) 0.2954(4) 0.2120(4) 0.047(2) Uani 1 1 d . . . . .
H14 H -0.1364 0.3182 0.2474 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0374(5) 0.2321(4) 0.1095(4) 0.0416(19) Uani 1 1 d . . . . .
H11 H 0.0819 0.2101 0.0736 0.050 Uiso 1 1 calc R U . . .
C89 C -0.3614(5) 0.4876(4) 0.6309(4) 0.0418(19) Uani 1 1 d . . . . .
H89 H -0.3526 0.4922 0.5891 0.050 Uiso 1 1 calc R U . . .
C18 C -0.1457(5) 0.1254(4) 0.2080(4) 0.045(2) Uani 1 1 d . . . . .
H18 H -0.1331 0.0879 0.1866 0.054 Uiso 1 1 calc R U . . .
C79 C -0.2396(5) 0.1816(4) 0.5369(4) 0.046(2) Uani 1 1 d . . . . .
H79 H -0.2064 0.1415 0.5125 0.055 Uiso 1 1 calc R U . . .
C99 C -0.0384(4) 0.1535(3) 0.7782(4) 0.0375(18) Uani 1 1 d . . . . .
H99 H -0.0322 0.1673 0.8087 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4226(4) 0.2456(4) -0.0379(4) 0.0434(19) Uani 1 1 d . . . . .
H42 H 0.4661 0.2104 -0.0643 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0858(5) 0.3295(4) 0.5245(3) 0.043(2) Uani 1 1 d . . . . .
H10 H -0.0918 0.3692 0.5116 0.052 Uiso 1 1 calc R U . . .
C65 C 0.2582(5) 0.0858(4) 0.1132(4) 0.0378(18) Uani 1 1 d . . . . .
H65 H 0.2950 0.0912 0.0792 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0398(5) 0.3322(4) 0.3858(4) 0.053(2) Uani 1 1 d . . . . .
H4 H -0.0784 0.3701 0.4122 0.064 Uiso 1 1 calc R U . . .
C90 C -0.3133(5) 0.4375(4) 0.6428(4) 0.0399(19) Uani 1 1 d . . . . .
H90 H -0.2708 0.4076 0.6093 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3759(4) 0.2361(4) 0.0150(4) 0.0402(18) Uani 1 1 d . . . . .
H41 H 0.3878 0.1949 0.0260 0.048 Uiso 1 1 calc R U . . .
C19 C -0.2245(4) 0.2055(4) 0.2928(4) 0.0359(17) Uani 1 1 d . . . . .
H19 H -0.2672 0.2237 0.3310 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3597(4) -0.0326(4) -0.1908(3) 0.0373(18) Uani 1 1 d . . . . .
H59 H 0.4040 -0.0554 -0.2268 0.045 Uiso 1 1 calc R U . . .
C105 C 0.0930(4) 0.0552(4) 0.7849(4) 0.0375(18) Uani 1 1 d . . . . .
H105 H 0.0508 0.0680 0.8235 0.045 Uiso 1 1 calc R U . . .
C5 C -0.0130(5) 0.3313(4) 0.3237(4) 0.047(2) Uani 1 1 d . . . . .
H5 H -0.0336 0.3679 0.3069 0.056 Uiso 1 1 calc R U . . .
C58 C 0.2476(4) -0.0204(4) -0.1187(3) 0.0348(17) Uani 1 1 d . . . . .
H58 H 0.2137 -0.0349 -0.1034 0.042 Uiso 1 1 calc R U . . .
C88 C -0.4234(4) 0.5322(3) 0.6786(4) 0.0369(17) Uani 1 1 d . . . . .
C34 C 0.1029(5) 0.4999(4) 0.2306(4) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.0642 0.5412 0.2410 0.054 Uiso 1 1 calc R U . . .
C38 C 0.2666(4) 0.5853(4) 0.1691(4) 0.0420(19) Uani 1 1 d . . . . .
H38 H 0.3129 0.5795 0.1421 0.050 Uiso 1 1 calc R U . . .
C15 C -0.0439(5) 0.3190(4) 0.1870(4) 0.045(2) Uani 1 1 d . . . . .
H15 H -0.0560 0.3578 0.2055 0.054 Uiso 1 1 calc R U . . .
C45 C 0.2942(4) 0.3458(4) 0.0380(4) 0.0410(18) Uani 1 1 d . . . . .
H45 H 0.2497 0.3802 0.0645 0.049 Uiso 1 1 calc R U . . .
C43 C 0.4089(4) 0.3046(4) -0.0546(4) 0.0408(19) Uani 1 1 d . . . . .
C55 C 0.2969(5) 0.1646(4) -0.0292(4) 0.046(2) Uani 1 1 d . . . . .
H55 H 0.3307 0.1633 -0.0190 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3414(4) 0.3552(4) -0.0148(4) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.3291 0.3965 -0.0254 0.053 Uiso 1 1 calc R U . . .
C73 C 0.0205(4) 0.4814(4) 0.0163(3) 0.0360(17) Uani 1 1 d . . . . .
C63 C 0.2209(4) 0.0229(3) 0.1895(3) 0.0301(16) Uani 1 1 d . . . . .
C66 C 0.2378(4) -0.0362(3) 0.2172(3) 0.0292(15) Uani 1 1 d . . . . .
C110 C -0.3607(4) 0.3102(4) 0.9285(3) 0.0380(17) Uani 1 1 d . U . . .
H110 H -0.3917 0.3503 0.9234 0.046 Uiso 1 1 calc R U . . .
C107 C -0.2699(4) 0.1962(4) 0.9411(3) 0.0329(15) Uani 1 1 d . U . . .
H107 H -0.2375 0.1559 0.9445 0.039 Uiso 1 1 calc R U . . .
C106 C -0.2762(4) 0.2062(4) 0.8883(3) 0.0325(15) Uani 1 1 d . U . . .
H106 H -0.2480 0.1727 0.8550 0.039 Uiso 1 1 calc R U . . .
C109 C -0.3563(5) 0.3020(4) 0.9824(4) 0.0416(18) Uani 1 1 d . U . . .
H109 H -0.3853 0.3361 1.0151 0.050 Uiso 1 1 calc R U . . .
C100 C -0.1047(4) 0.1822(3) 0.7813(4) 0.0328(16) Uani 1 1 d . . . . .
H100 H -0.1432 0.2170 0.8122 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5035(4) 0.2778(4) -0.1665(4) 0.0409(19) Uani 1 1 d . . . . .
H47 H 0.4956 0.2447 -0.1720 0.049 Uiso 1 1 calc R U . . .
C96 C -0.0601(4) 0.1145(4) 0.6933(4) 0.0367(17) Uani 1 1 d . . . . .
H96 H -0.0680 0.1010 0.6640 0.044 Uiso 1 1 calc R U . . .
C72 C -0.0109(5) 0.4883(5) 0.0809(4) 0.063(3) Uani 1 1 d . . . . .
H72 H -0.0599 0.5173 0.1044 0.075 Uiso 1 1 calc R U . . .
C74 C 0.0898(5) 0.4370(4) -0.0142(4) 0.053(2) Uani 1 1 d . . . . .
H74 H 0.1134 0.4294 -0.0584 0.064 Uiso 1 1 calc R U . . .
C75 C 0.1269(5) 0.4024(4) 0.0180(4) 0.050(2) Uani 1 1 d . . . . .
H75 H 0.1753 0.3714 -0.0042 0.060 Uiso 1 1 calc R U . . .
C71 C 0.0271(5) 0.4545(6) 0.1110(4) 0.067(3) Uani 1 1 d . . . . .
H71 H 0.0046 0.4613 0.1552 0.081 Uiso 1 1 calc R U . . .
O14 O 0.2795(3) -0.2023(2) 0.2891(2) 0.0276(10) Uani 1 1 d . . . . .
N10 N 0.5681(3) 0.3336(3) -0.2071(3) 0.0290(13) Uani 1 1 d . . . . .
N17 N -0.3537(3) 0.1422(3) 0.4274(3) 0.0290(13) Uani 1 1 d . . . . .
N23 N -0.3015(3) 0.2118(3) 1.1606(2) 0.0227(11) Uani 1 1 d . U . . .
N14 N 0.2670(3) -0.1484(3) 0.2660(3) 0.0258(12) Uani 1 1 d . . . . .
N21 N 0.2171(3) 0.0035(3) 0.7295(3) 0.0301(13) Uani 1 1 d . . . . .
C93 C -0.5938(4) 0.6731(3) 0.6976(3) 0.0309(16) Uani 1 1 d . . . . .
H93 H -0.6435 0.6895 0.7230 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5557(4) 0.2872(4) -0.2146(4) 0.0371(17) Uani 1 1 d . . . . .
H48 H 0.5835 0.2610 -0.2534 0.045 Uiso 1 1 calc R U . . .
C113 C -0.2454(4) 0.1757(4) 1.1075(3) 0.0308(16) Uani 1 1 d . . . . .
H113 H -0.2040 0.1429 1.1083 0.037 Uiso 1 1 calc R U . . .
C115 C -0.3624(4) 0.2717(4) 1.1053(3) 0.0334(16) Uani 1 1 d . . . . .
H115 H -0.4034 0.3062 1.1053 0.040 Uiso 1 1 calc R U . . .
C103 C 0.2162(4) 0.0214(3) 0.6753(3) 0.0298(15) Uani 1 1 d . . . . .
H103 H 0.2592 0.0111 0.6381 0.036 Uiso 1 1 calc R U . . .
C83 C -0.4062(4) 0.1886(4) 0.4723(3) 0.0376(18) Uani 1 1 d . . . . .
H83 H -0.4533 0.2050 0.4789 0.045 Uiso 1 1 calc R U . . .
C102 C 0.1518(4) 0.0548(3) 0.6750(3) 0.0313(16) Uani 1 1 d . . . . .
H102 H 0.1505 0.0663 0.6372 0.038 Uiso 1 1 calc R U . . .
C114 C -0.3593(4) 0.2600(3) 1.1589(3) 0.0304(16) Uani 1 1 d . . . . .
H114 H -0.3984 0.2862 1.1964 0.036 Uiso 1 1 calc R U . . .
C84 C -0.2873(5) 0.1170(4) 0.4184(4) 0.042(2) Uani 1 1 d . . . . .
H84 H -0.2502 0.0830 0.3861 0.050 Uiso 1 1 calc R U . . .
C85 C -0.2723(4) 0.1395(4) 0.4547(4) 0.0403(19) Uani 1 1 d . . . . .
H85 H -0.2247 0.1206 0.4474 0.048 Uiso 1 1 calc R U . . .
C112 C -0.2470(4) 0.1856(3) 1.0519(3) 0.0317(16) Uani 1 1 d . U . . .
H112 H -0.2072 0.1593 1.0147 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1585(4) 0.0204(4) 0.7830(3) 0.0346(17) Uani 1 1 d . . . . .
H104 H 0.1613 0.0085 0.8202 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5275(5) 0.3733(4) -0.1534(4) 0.045(2) Uani 1 1 d . . . . .
H49 H 0.5363 0.4062 -0.1493 0.054 Uiso 1 1 calc R U . . .
C92 C -0.5483(5) 0.6168(4) 0.7051(4) 0.0395(18) Uani 1 1 d . . . . .
H92 H -0.5665 0.5943 0.7363 0.047 Uiso 1 1 calc R U . . .
C94 C -0.4981(4) 0.6816(4) 0.6161(3) 0.0365(17) Uani 1 1 d . . . . .
H94 H -0.4810 0.7049 0.5853 0.044 Uiso 1 1 calc R U . . .
C82 C -0.3933(4) 0.2141(4) 0.5104(4) 0.043(2) Uani 1 1 d . . . . .
H82 H -0.4315 0.2484 0.5420 0.052 Uiso 1 1 calc R U . . .
C95 C -0.4508(4) 0.6240(4) 0.6211(3) 0.0371(17) Uani 1 1 d . . . . .
H95 H -0.4017 0.6068 0.5926 0.044 Uiso 1 1 calc R U . . .
N19 N -0.5684(3) 0.7059(3) 0.6539(3) 0.0292(13) Uani 1 1 d . . . . .
O23 O -0.2995(2) 0.2004(2) 1.2140(2) 0.0253(9) Uani 1 1 d . U . . .
O19 O -0.6131(3) 0.7635(2) 0.6505(2) 0.0310(11) Uani 1 1 d . . . . .
O10 O 0.6227(2) 0.3395(2) -0.2521(2) 0.0308(11) Uani 1 1 d . . . . .
O17 O -0.3677(3) 0.1196(3) 0.3907(2) 0.0370(12) Uani 1 1 d . . . . .
O21 O 0.2807(3) -0.0313(2) 0.7287(2) 0.0330(11) Uani 1 1 d . . . . .
Yb3 Yb -0.34818(2) 0.14324(2) 0.28875(2) 0.02011(11) Uani 1 1 d . . . . .
O24 O -0.4340(3) 0.1100(2) 0.3250(2) 0.0324(11) Uani 1 1 d . . . . .
N24 N -0.4511(3) 0.0795(3) 0.3733(3) 0.0299(13) Uani 1 1 d . . . . .
C118 C -0.4906(4) 0.0176(4) 0.4736(4) 0.0365(17) Uani 1 1 d . . . . .
C116 C -0.5043(6) 0.1108(4) 0.4281(4) 0.059(3) Uani 1 1 d . . . . .
H116 H -0.5293 0.1553 0.4327 0.071 Uiso 1 1 calc R U . . .
C119 C -0.4324(5) -0.0145(4) 0.4160(4) 0.053(2) Uani 1 1 d . . . . .
H119 H -0.4053 -0.0589 0.4108 0.064 Uiso 1 1 calc R U . . .
C117 C -0.5246(6) 0.0814(5) 0.4780(4) 0.061(3) Uani 1 1 d . . . . .
H117 H -0.5631 0.1057 0.5167 0.073 Uiso 1 1 calc R U . . .
C120 C -0.4141(5) 0.0177(4) 0.3669(4) 0.048(2) Uani 1 1 d . . . . .
H120 H -0.3745 -0.0047 0.3279 0.057 Uiso 1 1 calc R U . . .
S1 S 0.4420(3) 0.3742(2) 0.1532(2) 0.0568(6) Uani 0.5 1 d . . P A 1
F1S1 F 0.3986(6) 0.3041(5) 0.1255(5) 0.0568(6) Uani 0.5 1 d . . P A 1
O1S1 O 0.4637(7) 0.3352(6) 0.1939(6) 0.0568(6) Uani 0.5 1 d . . P A 1
O2S1 O 0.4909(7) 0.3954(6) 0.1137(6) 0.0568(6) Uani 0.5 1 d . . P A 1
F3S1 F 0.5056(6) 0.2758(5) 0.0757(5) 0.0568(6) Uani 0.5 1 d . . P A 1
F2S1 F 0.4283(6) 0.3545(5) 0.0610(5) 0.0568(6) Uani 0.5 1 d . . P A 1
C1S1 C 0.4420(11) 0.3275(9) 0.1003(10) 0.0568(6) Uani 0.5 1 d . . P A 1
O3S1 O 0.3715(7) 0.4224(6) 0.1800(6) 0.0568(6) Uani 0.5 1 d . . P A 1
S2 S 0.5036(3) 0.4714(2) 0.0697(2) 0.0568(6) Uani 0.5 1 d . . P B 2
O3S2 O 0.4470(7) 0.5291(6) 0.1000(6) 0.0568(6) Uani 0.5 1 d . . P B 2
O2S2 O 0.5054(7) 0.4469(6) 0.0193(6) 0.0568(6) Uani 0.5 1 d . . P B 2
O1S2 O 0.5198(7) 0.4279(6) 0.1094(6) 0.0568(6) Uani 0.5 1 d . . P B 2
F3S2 F 0.5816(6) 0.5208(5) -0.0088(5) 0.0568(6) Uani 0.5 1 d . . P B 2
F2S2 F 0.5963(6) 0.4958(5) 0.0728(5) 0.0568(6) Uani 0.5 1 d . . P B 2
F1S2 F 0.6395(6) 0.4263(5) -0.0024(5) 0.0568(6) Uani 0.5 1 d . . P B 2
C1S2 C 0.5877(11) 0.4802(9) 0.0298(10) 0.0568(6) Uani 0.5 1 d . . P B 2
S3 S 0.91925(11) 0.03290(12) 0.92011(12) 0.0773(8) Uani 0.6 1 d G . P C 1
O1S3 O 0.87531(12) 0.03177(11) 0.98382(11) 0.0773(8) Uani 0.6 1 d G . P C 1
O2S3 O 0.90345(11) 0.09429(12) 0.90335(13) 0.0773(8) Uani 0.6 1 d G . P C 1
O3S3 O 0.99307(11) -0.01116(13) 0.89623(13) 0.0773(8) Uani 0.6 1 d G . P C 1
F1S3 F 0.92765(11) 0.00053(12) 0.81725(10) 0.0773(8) Uani 0.6 1 d G . P C 1
F3S3 F 0.90402(12) -0.05551(11) 0.88807(10) 0.0773(8) Uani 0.6 1 d G . P C 1
F2S3 F 0.82402(11) 0.03767(10) 0.89522(9) 0.0773(8) Uani 0.6 1 d G . P C 1
C1S3 C 0.89232(11) 0.00240(11) 0.87842(10) 0.0773(8) Uani 0.6 1 d G . P C 1
S3A S 0.91115(11) -0.01093(11) 0.93210(11) 0.0773(8) Uani 0.4 1 d G . P C 2
O4S3 O 0.90215(12) -0.06458(11) 0.93100(10) 0.0773(8) Uani 0.4 1 d G . P C 2
O5S3 O 0.98029(11) -0.02482(13) 0.92051(12) 0.0773(8) Uani 0.4 1 d G . P C 2
O6S3 O 0.85337(11) 0.03817(11) 0.98156(10) 0.0773(8) Uani 0.4 1 d G . P C 2
F4S3 F 0.91371(10) 0.07379(12) 0.85686(12) 0.0773(8) Uani 0.4 1 d G . P C 2
F5S3 F 0.95803(11) -0.01738(13) 0.81197(10) 0.0773(8) Uani 0.4 1 d G . P C 2
F6S3 F 0.84563(11) 0.03761(10) 0.86580(9) 0.0773(8) Uani 0.4 1 d G . P C 2
C2S3 C 0.90695(10) 0.02211(12) 0.86339(10) 0.0773(8) Uani 0.4 1 d G . P C 2
S4 S 0.56311(11) 0.14410(12) 0.99883(11) 0.0983(10) Uani 0.75 1 d G . P C 1
O1S4 O 0.58973(10) 0.18319(11) 0.95980(9) 0.0983(10) Uani 0.75 1 d G . P C 1
O2S4 O 0.49962(10) 0.17706(14) 1.05519(11) 0.0983(10) Uani 0.75 1 d G . P C 1
O3S4 O 0.56509(13) 0.09691(12) 0.96714(14) 0.0983(10) Uani 0.75 1 d G . P C 1
F1S4 F 0.61248(12) 0.05897(14) 1.06252(12) 0.0983(10) Uani 0.75 1 d G . P C 1
F2S4 F 0.69221(11) 0.06362(11) 0.97757(10) 0.0983(10) Uani 0.75 1 d G . P C 1
F3S4 F 0.63485(11) 0.13500(12) 1.05492(9) 0.0983(10) Uani 0.75 1 d G . P C 1
C1S4 C 0.62892(11) 0.09837(12) 1.02449(10) 0.0983(10) Uani 0.75 1 d G . P C 1
S4B S 0.56314(12) 0.06853(14) 1.03766(15) 0.0983(10) Uani 0.25 1 d G . P C 2
O4S4 O 0.55549(13) 0.03899(16) 1.09262(16) 0.0983(10) Uani 0.25 1 d G . P C 2
O6S4 O 0.58554(15) 0.02904(13) 0.98496(17) 0.0983(10) Uani 0.25 1 d G . P C 2
O5S4 O 0.50767(11) 0.13128(15) 1.04708(14) 0.0983(10) Uani 0.25 1 d G . P C 2
F4S4 F 0.65446(11) 0.10682(11) 0.96587(10) 0.0983(10) Uani 0.25 1 d G . P C 2
F5S4 F 0.62690(11) 0.11667(13) 1.06130(9) 0.0983(10) Uani 0.25 1 d G . P C 2
F6S4 F 0.69583(12) 0.02582(12) 1.00713(11) 0.0983(10) Uani 0.25 1 d G . P C 2
C2S4 C 0.63860(11) 0.07993(12) 1.01726(11) 0.0983(10) Uani 0.25 1 d G . P C 2
S5 S 0.01498(17) 0.91600(12) 0.61190(13) 0.1036(11) Uani 0.75 1 d G . P C 1
O1S5 O 0.06846(18) 0.89178(13) 0.54860(12) 0.1036(11) Uani 0.75 1 d G . P C 1
O2S5 O -0.01408(18) 0.98162(12) 0.62750(14) 0.1036(11) Uani 0.75 1 d G . P C 1
O3S5 O -0.03524(17) 0.89312(13) 0.63574(13) 0.1036(11) Uani 0.75 1 d G . P C 1
F1S5 F 0.02256(16) 0.89867(12) 0.71595(12) 0.1036(11) Uani 0.75 1 d G . P C 1
F2S5 F 0.09472(16) 0.81881(12) 0.64652(11) 0.1036(11) Uani 0.75 1 d G . P C 1
F3S5 F 0.11435(17) 0.89664(11) 0.63838(13) 0.1036(11) Uani 0.75 1 d G . P C 1
C1S5 C 0.06419(16) 0.88073(12) 0.65499(12) 0.1036(11) Uani 0.75 1 d G . P C 1
S5A S 0.04169(18) 0.92310(12) 0.60662(13) 0.1036(11) Uani 0.25 1 d G . P C 2
O4S5 O 0.08780(18) 0.94439(12) 0.60577(14) 0.1036(11) Uani 0.25 1 d G . P C 2
O5S6 O 0.06023(18) 0.89692(13) 0.54742(12) 0.1036(11) Uani 0.25 1 d G . P C 2
O6S5 O -0.03179(18) 0.96446(12) 0.64459(13) 0.1036(11) Uani 0.25 1 d G . P C 2
F4S5 F 0.02005(16) 0.82912(13) 0.65344(13) 0.1036(11) Uani 0.25 1 d G . P C 2
F5S5 F 0.12616(16) 0.81096(12) 0.61807(11) 0.1036(11) Uani 0.25 1 d G . P C 2
F6S5 F 0.04551(16) 0.87086(12) 0.70410(12) 0.1036(11) Uani 0.25 1 d G . P C 2
C2S5 C 0.05941(16) 0.85534(12) 0.64745(12) 0.1036(11) Uani 0.25 1 d G . P C 2
C121 C 0.733(2) 0.3623(19) 0.152(2) 0.11(2) Uiso 0.25 1 d D . P . .
H121 H 0.7599 0.3847 0.1257 0.135 Uiso 0.25 1 calc R U P . .
Cl1 Cl 0.7311(9) 0.3803(8) 0.2114(8) 0.101(4) Uiso 0.25 1 d D . P . .
Cl2 Cl 0.6765(11) 0.3927(10) 0.1298(9) 0.124(6) Uiso 0.25 1 d D . P . .
Cl3 Cl 0.7944(13) 0.2969(12) 0.1168(12) 0.149(7) Uiso 0.25 1 d D . P . .


_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
Yb1 O15 2.323(5) . ?
Yb1 O9 2.335(5) . ?
Yb1 O1 2.340(4) . ?
Yb1 O13 2.341(4) . ?
Yb1 O7 2.367(4) . ?
Yb1 O3 2.374(5) . ?
Yb1 O5 2.380(5) . ?
Yb1 O11 2.419(5) . ?
Yb2 O18 2.336(5) . ?
Yb2 O16 2.338(4) . ?
Yb2 O22 2.357(5) . ?
Yb2 O20 2.358(5) . ?
Yb2 O8 2.371(4) 2_566 ?
Yb2 O2 2.372(5) . ?
Yb2 O14 2.374(4) 2_556 ?
Yb2 O10 2.403(5) 1_456 ?
O16 N16 1.327(7) . ?
O6 N6 1.329(7) . ?
O6 Yb3 2.364(5) 1_655 ?
O1 N1 1.332(7) . ?
O11 N11 1.320(7) . ?
N1 C5 1.347(11) . ?
N1 C1 1.355(10) . ?
N6 C29 1.333(10) . ?
N6 C28 1.336(10) . ?
N16 C76 1.330(10) . ?
N16 C80 1.341(10) . ?
N11 C55 1.311(11) . ?
N11 C51 1.340(10) . ?
C1 C2 1.367(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(11) . ?
C2 H2 0.9500 . ?
C80 C79 1.357(11) . ?
C80 H80 0.9500 . ?
C51 C52 1.365(11) . ?
C51 H51 0.9500 . ?
C54 C53 1.393(11) . ?
C54 C55 1.402(11) . ?
C54 H54 0.9500 . ?
C52 C53 1.364(12) . ?
C52 H52 0.9500 . ?
C53 C56 1.508(10) . ?
C76 C77 1.396(11) . ?
C76 H76 0.9500 . ?
O5 N5 1.339(7) . ?
N5 C25 1.335(10) . ?
N5 C21 1.360(10) . ?
C21 C22 1.353(11) . ?
C21 H21 0.9500 . ?
C24 C25 1.362(11) . ?
C24 C23 1.400(11) . ?
C24 H24 0.9500 . ?
C23 C22 1.390(11) . ?
C23 C26 1.484(10) . ?
C26 C30 1.370(11) . ?
C26 C27 1.379(11) . ?
C28 C27 1.380(11) . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.364(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
O4 N4 1.324(8) . ?
O4 Yb3 2.328(5) . ?
O12 N12 1.316(8) . ?
O12 Yb3 2.362(4) 2 ?
O8 N8 1.319(7) . ?
O8 Yb2 2.371(4) 2_566 ?
O15 N15 1.335(8) . ?
O9 N9 1.331(8) . ?
O2 N2 1.331(7) . ?
O3 N3 1.313(8) . ?
O7 N7 1.321(8) . ?
O13 N13 1.324(7) . ?
N3 C11 1.326(11) . ?
N3 C15 1.367(11) . ?
N2 C9 1.345(10) . ?
N2 C8 1.356(10) . ?
N4 C18 1.335(11) . ?
N4 C19 1.356(10) . ?
N12 C58 1.347(10) . ?
N12 C59 1.350(10) . ?
N13 C65 1.331(11) . ?
N13 C61 1.346(10) . ?
N7 C35 1.334(10) . ?
N7 C31 1.358(11) . ?
N15 C71 1.316(12) . ?
N15 C75 1.338(11) . ?
N8 C39 1.346(10) . ?
N8 C38 1.350(10) . ?
C68 C67 1.345(11) . ?
C68 N14 1.353(10) . ?
C68 H68 0.9500 . ?
N9 C41 1.364(10) . ?
N9 C45 1.377(11) . ?
C81 C85 1.388(11) . ?
C81 C82 1.405(12) . ?
C81 C78 1.474(10) . ?
C78 C79 1.374(12) . ?
C78 C77 1.382(11) . ?
C6 C7 1.388(12) . ?
C6 C10 1.407(11) . ?
C6 C3 1.471(11) . ?
C35 C34 1.366(12) . ?
C35 H35 0.9500 . ?
C7 C8 1.364(11) . ?
C7 H7 0.9500 . ?
C39 C40 1.358(11) . ?
C39 H39 0.9500 . ?
C9 C10 1.374(11) . ?
C9 H9 0.9500 . ?
C33 C32 1.392(12) . ?
C33 C34 1.402(12) . ?
C33 C36 1.471(10) . ?
C70 C69 1.364(11) . ?
C70 C66 1.395(11) . ?
C70 H70 0.9500 . ?
C69 N14 1.356(10) . ?
C69 H69 0.9500 . ?
C77 H77 0.9500 . ?
C32 C31 1.371(11) . ?
C32 H32 0.9500 . ?
C36 C37 1.374(12) . ?
C36 C40 1.401(11) . ?
C40 H40 0.9500 . ?
C31 H31 0.9500 . ?
C8 H8 0.9500 . ?
C67 C66 1.395(11) . ?
C67 H67 0.9500 . ?
O20 N20 1.330(8) . ?
O22 N22 1.329(7) . ?
O18 N18 1.343(8) . ?
N20 C96 1.335(10) . ?
N20 C100 1.348(9) . ?
N22 C106 1.337(10) . ?
N22 C110 1.337(9) . ?
N18 C90 1.340(10) . ?
N18 C86 1.346(10) . ?
C62 C63 1.363(11) . ?
C62 C61 1.390(10) . ?
C62 H62 0.9500 . ?
C61 H61 0.9500 . ?
C111 C112 1.379(11) . ?
C111 C115 1.386(10) . ?
C111 C108 1.500(10) . ?
C87 C86 1.356(12) . ?
C87 C88 1.390(12) . ?
C87 H87 0.9500 . ?
C64 C65 1.368(11) . ?
C64 C63 1.411(11) . ?
C64 H64 0.9500 . ?
C57 C56 1.347(11) . ?
C57 C58 1.395(11) . ?
C57 H57 0.9500 . ?
C101 C102 1.389(11) . ?
C101 C105 1.402(11) . ?
C101 C98 1.468(11) . ?
C20 C19 1.370(11) . ?
C20 C16 1.394(11) . ?
C20 H20 0.9500 . ?
C12 C11 1.372(11) . ?
C12 C13 1.377(11) . ?
C12 H12 0.9500 . ?
C98 C97 1.371(11) . ?
C98 C99 1.399(11) . ?
C56 C60 1.382(11) . ?
C13 C14 1.396(12) . ?
C13 C16 1.499(10) . ?
C108 C107 1.376(10) . ?
C108 C109 1.392(11) . ?
C86 H86 0.9500 . ?
C16 C17 1.383(11) . ?
C37 C38 1.365(11) . ?
C37 H37 0.9500 . ?
C97 C96 1.416(12) . ?
C97 H97 0.9500 . ?
C60 C59 1.385(11) . ?
C60 H60 0.9500 . ?
C91 C95 1.376(11) . ?
C91 C92 1.410(12) . ?
C91 C88 1.486(11) . ?
C46 C47 1.387(11) . ?
C46 C50 1.405(12) . ?
C46 C43 1.486(11) . ?
C17 C18 1.386(11) . ?
C17 H17 0.9500 . ?
C50 C49 1.369(12) . ?
C50 H50 0.9500 . ?
C3 C4 1.394(12) . ?
C14 C15 1.392(11) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C89 C90 1.352(12) . ?
C89 C88 1.384(11) . ?
C89 H89 0.9500 . ?
C18 H18 0.9500 . ?
C79 H79 0.9500 . ?
C99 C100 1.385(11) . ?
C99 H99 0.9500 . ?
C42 C41 1.354(12) . ?
C42 C43 1.377(13) . ?
C42 H42 0.9500 . ?
C10 H10 0.9500 . ?
C65 H65 0.9500 . ?
C4 C5 1.348(12) . ?
C4 H4 0.9500 . ?
C90 H90 0.9500 . ?
C41 H41 0.9500 . ?
C19 H19 0.9500 . ?
C59 H59 0.9500 . ?
C105 C104 1.382(12) . ?
C105 H105 0.9500 . ?
C5 H5 0.9500 . ?
C58 H58 0.9500 . ?
C34 H34 0.9500 . ?
C38 H38 0.9500 . ?
C15 H15 0.9500 . ?
C45 C44 1.358(12) . ?
C45 H45 0.9500 . ?
C43 C44 1.423(12) . ?
C55 H55 0.9500 . ?
C44 H44 0.9500 . ?
C73 C74 1.359(13) . ?
C73 C72 1.390(12) . ?
C73 C73 1.474(16) 2_565 ?
C63 C66 1.480(10) . ?
C110 C109 1.360(11) . ?
C110 H110 0.9500 . ?
C107 C106 1.358(10) . ?
C107 H107 0.9500 . ?
C106 H106 0.9500 . ?
C109 H109 0.9500 . ?
C100 H100 0.9500 . ?
C47 C48 1.370(11) . ?
C47 H47 0.9500 . ?
C96 H96 0.9500 . ?
C72 C71 1.362(14) . ?
C72 H72 0.9500 . ?
C74 C75 1.392(12) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C71 H71 0.9500 . ?
O14 N14 1.327(7) . ?
O14 Yb2 2.374(4) 2_556 ?
N10 O10 1.335(8) . ?
N10 C48 1.349(10) . ?
N10 C49 1.349(10) . ?
N17 C83 1.314(10) . ?
N17 C84 1.336(11) . ?
N17 O17 1.344(7) . ?
N23 O23 1.325(7) . ?
N23 C113 1.342(9) . ?
N23 C114 1.353(9) . ?
N21 C104 1.322(10) . ?
N21 O21 1.355(8) . ?
N21 C103 1.359(10) . ?
C93 N19 1.354(10) . ?
C93 C92 1.356(11) . ?
C93 H93 0.9500 . ?
C48 H48 0.9500 . ?
C113 C112 1.373(10) . ?
C113 H113 0.9500 . ?
C115 C114 1.344(10) . ?
C115 H115 0.9500 . ?
C103 C102 1.381(11) . ?
C103 H103 0.9500 . ?
C83 C82 1.395(11) . ?
C83 H83 0.9500 . ?
C102 H102 0.9500 . ?
C114 H114 0.9500 . ?
C84 C85 1.351(11) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C112 H112 0.9500 . ?
C104 H104 0.9500 . ?
C49 H49 0.9500 . ?
C92 H92 0.9500 . ?
C94 N19 1.346(10) . ?
C94 C95 1.369(11) . ?
C94 H94 0.9500 . ?
C82 H82 0.9500 . ?
C95 H95 0.9500 . ?
N19 O19 1.331(8) . ?
O23 Yb3 2.384(5) 1_556 ?
O19 Yb3 2.392(5) 2_466 ?
O10 Yb2 2.403(5) 1_654 ?
O17 Yb3 2.376(5) . ?
O21 Yb3 2.388(5) 2_556 ?
Yb3 O24 2.345(5) . ?
Yb3 O12 2.362(4) 2 ?
Yb3 O6 2.364(5) 1_455 ?
Yb3 O23 2.384(5) 1_554 ?
Yb3 O21 2.389(5) 2_556 ?
Yb3 O19 2.392(5) 2_466 ?
O24 N24 1.329(8) . ?
N24 C116 1.319(11) . ?
N24 C120 1.322(11) . ?
C118 C117 1.363(14) . ?
C118 C119 1.395(12) . ?
C118 C118 1.481(15) 2_456 ?
C116 C117 1.352(13) . ?
C116 H116 0.9500 . ?
C119 C120 1.375(12) . ?
C119 H119 0.9500 . ?
C117 H117 0.9500 . ?
C120 H120 0.9500 . ?
S1 O3S1 1.401(14) . ?
S1 O1S1 1.407(15) . ?
S1 O2S1 1.419(15) . ?
S1 C1S1 1.82(2) . ?
F1S1 C1S1 1.30(2) . ?
F3S1 C1S1 1.34(2) . ?
F2S1 C1S1 1.19(2) . ?
S2 O3S2 1.370(14) . ?
S2 O1S2 1.401(15) . ?
S2 O2S2 1.407(14) . ?
S2 C1S2 1.92(2) . ?
F3S2 C1S2 1.30(2) . ?
F2S2 C1S2 1.29(2) . ?
F1S2 C1S2 1.29(2) . ?
S3 O2S3 1.4234 . ?
S3 O3S3 1.4310 . ?
S3 O1S3 1.4314 . ?
S3 C1S3 1.8110 . ?
F1S3 C1S3 1.3308 . ?
F3S3 C1S3 1.3201 . ?
F2S3 C1S3 1.3226 . ?
S3A O6S3 1.4233 . ?
S3A O5S3 1.4310 . ?
S3A O4S3 1.4315 . ?
S3A C2S3 1.8110 . ?
F4S3 C2S3 1.3308 . ?
F5S3 C2S3 1.3202 . ?
F6S3 C2S3 1.3226 . ?
S4 O2S4 1.4233 . ?
S4 O3S4 1.4309 . ?
S4 O1S4 1.4315 . ?
S4 C1S4 1.8110 . ?
F1S4 C1S4 1.3308 . ?
F2S4 C1S4 1.3202 . ?
F3S4 C1S4 1.3226 . ?
S4B O6S4 1.4232 . ?
S4B O5S4 1.4310 . ?
S4B O4S4 1.4315 . ?
S4B C2S4 1.8110 . ?
F4S4 C2S4 1.3307 . ?
F5S4 C2S4 1.3202 . ?
F6S4 C2S4 1.3227 . ?
S5 O2S5 1.4233 . ?
S5 O3S5 1.4310 . ?
S5 O1S5 1.4316 . ?
S5 C1S5 1.8110 . ?
F1S5 C1S5 1.3308 . ?
F2S5 C1S5 1.3202 . ?
F3S5 C1S5 1.3227 . ?
S5A O6S5 1.4233 . ?
S5A O5S6 1.4310 . ?
S5A O4S5 1.4315 . ?
S5A C2S5 1.8110 . ?
F4S5 C2S5 1.3307 . ?
F5S5 C2S5 1.3201 . ?
F6S5 C2S5 1.3227 . ?
C121 Cl1 1.539(14) . ?
C121 Cl3 1.539(14) . ?
C121 Cl2 1.542(14) . ?
C121 H121 1.0000 . ?

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
O15 Yb1 O9 81.00(18) . . ?
O15 Yb1 O1 112.86(18) . . ?
O9 Yb1 O1 142.30(17) . . ?
O15 Yb1 O13 142.27(15) . . ?
O9 Yb1 O13 109.95(19) . . ?
O1 Yb1 O13 81.02(18) . . ?
O15 Yb1 O7 73.08(16) . . ?
O9 Yb1 O7 77.97(19) . . ?
O1 Yb1 O7 73.56(17) . . ?
O13 Yb1 O7 143.57(17) . . ?
O15 Yb1 O3 74.77(16) . . ?
O9 Yb1 O3 145.53(17) . . ?
O1 Yb1 O3 71.09(17) . . ?
O13 Yb1 O3 77.55(17) . . ?
O7 Yb1 O3 116.65(19) . . ?
O15 Yb1 O5 144.15(15) . . ?
O9 Yb1 O5 73.77(17) . . ?
O1 Yb1 O5 76.14(18) . . ?
O13 Yb1 O5 71.79(16) . . ?
O7 Yb1 O5 77.02(18) . . ?
O3 Yb1 O5 137.89(15) . . ?
O15 Yb1 O11 76.23(16) . . ?
O9 Yb1 O11 73.04(17) . . ?
O1 Yb1 O11 142.91(16) . . ?
O13 Yb1 O11 73.15(16) . . ?
O7 Yb1 O11 140.43(16) . . ?
O3 Yb1 O11 77.59(18) . . ?
O5 Yb1 O11 118.50(18) . . ?
O18 Yb2 O16 75.62(17) . . ?
O18 Yb2 O22 115.03(17) . . ?
O16 Yb2 O22 142.34(16) . . ?
O18 Yb2 O20 143.04(17) . . ?
O16 Yb2 O20 116.01(17) . . ?
O22 Yb2 O20 78.20(17) . . ?
O18 Yb2 O8 73.95(16) . 2_566 ?
O16 Yb2 O8 142.07(16) . 2_566 ?
O22 Yb2 O8 72.59(16) . 2_566 ?
O20 Yb2 O8 78.26(16) . 2_566 ?
O18 Yb2 O2 77.82(18) . . ?
O16 Yb2 O2 75.16(16) . . ?
O22 Yb2 O2 141.01(16) . . ?
O20 Yb2 O2 72.42(18) . . ?
O8 Yb2 O2 76.74(17) 2_566 . ?
O18 Yb2 O14 142.47(16) . 2_556 ?
O16 Yb2 O14 74.34(15) . 2_556 ?
O22 Yb2 O14 78.21(16) . 2_556 ?
O20 Yb2 O14 71.94(16) . 2_556 ?
O8 Yb2 O14 141.75(15) 2_566 2_556 ?
O2 Yb2 O14 114.94(17) . 2_556 ?
O18 Yb2 O10 74.60(17) . 1_456 ?
O16 Yb2 O10 76.39(16) . 1_456 ?
O22 Yb2 O10 72.60(16) . 1_456 ?
O20 Yb2 O10 140.80(17) . 1_456 ?
O8 Yb2 O10 115.85(17) 2_566 1_456 ?
O2 Yb2 O10 144.31(16) . 1_456 ?
O14 Yb2 O10 76.89(17) 2_556 1_456 ?
N16 O16 Yb2 128.9(4) . . ?
N6 O6 Yb3 127.5(4) . 1_655 ?
N1 O1 Yb1 134.9(4) . . ?
N11 O11 Yb1 125.6(4) . . ?
O1 N1 C5 119.0(6) . . ?
O1 N1 C1 120.5(6) . . ?
C5 N1 C1 120.5(6) . . ?
O6 N6 C29 119.4(5) . . ?
O6 N6 C28 120.2(6) . . ?
C29 N6 C28 120.4(6) . . ?
O16 N16 C76 120.7(6) . . ?
O16 N16 C80 119.0(6) . . ?
C76 N16 C80 120.4(6) . . ?
C55 N11 O11 119.8(6) . . ?
C55 N11 C51 121.0(6) . . ?
O11 N11 C51 119.2(6) . . ?
N1 C1 C2 119.9(7) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
N16 C80 C79 121.3(7) . . ?
N16 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
N11 C51 C52 119.7(8) . . ?
N11 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C53 C54 C55 118.6(8) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C53 C52 C51 121.9(8) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 117.5(7) . . ?
C52 C53 C56 123.6(7) . . ?
C54 C53 C56 118.8(7) . . ?
N16 C76 C77 119.7(7) . . ?
N16 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
N5 O5 Yb1 126.0(4) . . ?
C25 N5 O5 119.1(6) . . ?
C25 N5 C21 121.4(6) . . ?
O5 N5 C21 119.4(6) . . ?
C22 C21 N5 119.1(7) . . ?
C22 C21 H21 120.5 . . ?
N5 C21 H21 120.5 . . ?
C25 C24 C23 121.2(8) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C22 C23 C24 116.0(6) . . ?
C22 C23 C26 122.5(6) . . ?
C24 C23 C26 121.5(7) . . ?
C30 C26 C27 116.8(7) . . ?
C30 C26 C23 123.1(7) . . ?
C27 C26 C23 120.1(6) . . ?
N6 C28 C27 119.9(7) . . ?
N6 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N5 C25 C24 120.0(7) . . ?
N5 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C27 C28 120.8(7) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
N6 C29 C30 120.7(7) . . ?
N6 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C26 121.2(8) . . ?
C29 C30 H30 119.4 . . ?
C26 C30 H30 119.4 . . ?
C21 C22 C23 122.2(6) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
N4 O4 Yb3 129.5(4) . . ?
N12 O12 Yb3 133.3(4) . 2 ?
N8 O8 Yb2 127.3(4) . 2_566 ?
N15 O15 Yb1 129.6(4) . . ?
N9 O9 Yb1 132.4(4) . . ?
N2 O2 Yb2 127.5(4) . . ?
N3 O3 Yb1 125.0(4) . . ?
N7 O7 Yb1 126.4(4) . . ?
N13 O13 Yb1 128.8(4) . . ?
O3 N3 C11 120.9(7) . . ?
O3 N3 C15 118.9(6) . . ?
C11 N3 C15 120.2(7) . . ?
O2 N2 C9 120.6(6) . . ?
O2 N2 C8 118.4(6) . . ?
C9 N2 C8 120.9(6) . . ?
O4 N4 C18 118.9(6) . . ?
O4 N4 C19 120.2(6) . . ?
C18 N4 C19 120.8(6) . . ?
O12 N12 C58 119.1(6) . . ?
O12 N12 C59 120.2(6) . . ?
C58 N12 C59 120.8(6) . . ?
O13 N13 C65 119.3(6) . . ?
O13 N13 C61 119.8(6) . . ?
C65 N13 C61 120.9(6) . . ?
O7 N7 C35 120.3(6) . . ?
O7 N7 C31 119.5(6) . . ?
C35 N7 C31 120.1(6) . . ?
C71 N15 O15 120.2(6) . . ?
C71 N15 C75 120.1(7) . . ?
O15 N15 C75 119.7(6) . . ?
O8 N8 C39 122.0(6) . . ?
O8 N8 C38 118.7(6) . . ?
C39 N8 C38 119.3(6) . . ?
C67 C68 N14 120.5(7) . . ?
C67 C68 H68 119.7 . . ?
N14 C68 H68 119.7 . . ?
O9 N9 C41 119.6(6) . . ?
O9 N9 C45 119.3(6) . . ?
C41 N9 C45 121.0(6) . . ?
C85 C81 C82 115.2(6) . . ?
C85 C81 C78 120.7(7) . . ?
C82 C81 C78 124.1(7) . . ?
C79 C78 C77 117.2(7) . . ?
C79 C78 C81 121.5(7) . . ?
C77 C78 C81 121.3(7) . . ?
C7 C6 C10 116.3(7) . . ?
C7 C6 C3 121.0(7) . . ?
C10 C6 C3 122.7(7) . . ?
N7 C35 C34 121.7(7) . . ?
N7 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C8 C7 C6 121.9(7) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N8 C39 C40 121.1(7) . . ?
N8 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
N2 C9 C10 120.2(7) . . ?
N2 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C32 C33 C34 116.7(7) . . ?
C32 C33 C36 119.9(7) . . ?
C34 C33 C36 123.4(7) . . ?
C69 C70 C66 120.4(7) . . ?
C69 C70 H70 119.8 . . ?
C66 C70 H70 119.8 . . ?
N14 C69 C70 120.8(7) . . ?
N14 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C78 C77 C76 120.5(8) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C31 C32 C33 121.2(8) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C37 C36 C40 116.0(7) . . ?
C37 C36 C33 122.1(7) . . ?
C40 C36 C33 121.9(7) . . ?
C39 C40 C36 121.1(8) . . ?
C39 C40 H40 119.4 . . ?
C36 C40 H40 119.4 . . ?
N7 C31 C32 120.1(7) . . ?
N7 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N2 C8 C7 119.8(7) . . ?
N2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C68 C67 C66 121.8(7) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
N20 O20 Yb2 133.3(4) . . ?
N22 O22 Yb2 131.0(4) . . ?
N18 O18 Yb2 130.1(4) . . ?
O20 N20 C96 118.5(5) . . ?
O20 N20 C100 119.7(6) . . ?
C96 N20 C100 121.7(6) . . ?
O22 N22 C106 120.7(5) . . ?
O22 N22 C110 119.1(6) . . ?
C106 N22 C110 120.1(6) . . ?
C90 N18 O18 120.8(6) . . ?
C90 N18 C86 120.6(7) . . ?
O18 N18 C86 118.5(6) . . ?
C63 C62 C61 121.5(7) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
N13 C61 C62 119.4(7) . . ?
N13 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C112 C111 C115 117.7(6) . . ?
C112 C111 C108 120.7(6) . . ?
C115 C111 C108 121.6(7) . . ?
C86 C87 C88 120.5(7) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
C65 C64 C63 119.9(8) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C56 C57 C58 121.2(7) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C102 C101 C105 118.0(7) . . ?
C102 C101 C98 121.8(7) . . ?
C105 C101 C98 120.2(7) . . ?
C19 C20 C16 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C16 C20 H20 119.8 . . ?
C11 C12 C13 120.9(7) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C97 C98 C99 118.1(7) . . ?
C97 C98 C101 121.0(7) . . ?
C99 C98 C101 120.8(6) . . ?
C57 C56 C60 118.9(7) . . ?
C57 C56 C53 121.3(7) . . ?
C60 C56 C53 119.7(7) . . ?
C12 C13 C14 117.8(7) . . ?
C12 C13 C16 120.7(7) . . ?
C14 C13 C16 121.5(7) . . ?
C107 C108 C109 117.0(6) . . ?
C107 C108 C111 122.1(6) . . ?
C109 C108 C111 120.9(6) . . ?
N18 C86 C87 120.4(7) . . ?
N18 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C17 C16 C20 117.4(7) . . ?
C17 C16 C13 119.9(7) . . ?
C20 C16 C13 122.6(7) . . ?
C38 C37 C36 121.7(7) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C98 C97 C96 119.7(7) . . ?
C98 C97 H97 120.1 . . ?
C96 C97 H97 120.1 . . ?
C56 C60 C59 119.6(7) . . ?
C56 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C95 C91 C92 117.1(7) . . ?
C95 C91 C88 121.0(7) . . ?
C92 C91 C88 121.8(7) . . ?
C47 C46 C50 117.4(7) . . ?
C47 C46 C43 122.5(7) . . ?
C50 C46 C43 120.0(7) . . ?
C16 C17 C18 120.8(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C49 C50 C46 120.5(7) . . ?
C49 C50 H50 119.8 . . ?
C46 C50 H50 119.8 . . ?
C2 C3 C4 116.3(7) . . ?
C2 C3 C6 120.3(7) . . ?
C4 C3 C6 123.3(7) . . ?
C15 C14 C13 119.6(8) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C11 C12 121.3(8) . . ?
N3 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C90 C89 C88 121.1(7) . . ?
C90 C89 H89 119.5 . . ?
C88 C89 H89 119.5 . . ?
N4 C18 C17 120.1(7) . . ?
N4 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C80 C79 C78 120.8(8) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C100 C99 C98 120.8(7) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C41 C42 C43 122.2(8) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C9 C10 C6 120.8(8) . . ?
C9 C10 H10 119.6 . . ?
C6 C10 H10 119.6 . . ?
N13 C65 C64 121.3(7) . . ?
N13 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C5 C4 C3 121.9(8) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
N18 C90 C89 120.4(7) . . ?
N18 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C42 C41 N9 119.9(7) . . ?
C42 C41 H41 120.0 . . ?
N9 C41 H41 120.0 . . ?
N4 C19 C20 120.4(7) . . ?
N4 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N12 C59 C60 120.3(7) . . ?
N12 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C104 C105 C101 119.8(7) . . ?
C104 C105 H105 120.1 . . ?
C101 C105 H105 120.1 . . ?
N1 C5 C4 119.8(8) . . ?
N1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N12 C58 C57 119.2(7) . . ?
N12 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C89 C88 C87 117.0(7) . . ?
C89 C88 C91 122.7(7) . . ?
C87 C88 C91 120.3(7) . . ?
C35 C34 C33 120.2(8) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N8 C38 C37 120.7(7) . . ?
N8 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
N3 C15 C14 120.2(7) . . ?
N3 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C44 C45 N9 118.8(8) . . ?
C44 C45 H45 120.6 . . ?
N9 C45 H45 120.6 . . ?
C42 C43 C44 116.4(7) . . ?
C42 C43 C46 122.6(8) . . ?
C44 C43 C46 121.0(8) . . ?
N11 C55 C54 121.3(8) . . ?
N11 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C45 C44 C43 121.7(8) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C74 C73 C72 115.9(8) . . ?
C74 C73 C73 122.7(9) . 2_565 ?
C72 C73 C73 121.3(9) . 2_565 ?
C62 C63 C64 117.0(7) . . ?
C62 C63 C66 122.3(7) . . ?
C64 C63 C66 120.7(7) . . ?
C70 C66 C67 116.6(6) . . ?
C70 C66 C63 121.7(7) . . ?
C67 C66 C63 121.7(6) . . ?
N22 C110 C109 120.7(7) . . ?
N22 C110 H110 119.6 . . ?
C109 C110 H110 119.6 . . ?
C106 C107 C108 120.8(7) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
N22 C106 C107 120.9(7) . . ?
N22 C106 H106 119.5 . . ?
C107 C106 H106 119.5 . . ?
C110 C109 C108 120.4(7) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
N20 C100 C99 119.4(7) . . ?
N20 C100 H100 120.3 . . ?
C99 C100 H100 120.3 . . ?
C48 C47 C46 120.5(8) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
N20 C96 C97 120.1(7) . . ?
N20 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C71 C72 C73 121.4(9) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C73 C74 C75 121.3(8) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
N15 C75 C74 120.1(8) . . ?
N15 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
N15 C71 C72 121.1(8) . . ?
N15 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
N14 O14 Yb2 126.7(3) . 2_556 ?
O10 N10 C48 120.5(6) . . ?
O10 N10 C49 118.4(6) . . ?
C48 N10 C49 121.1(6) . . ?
C83 N17 C84 121.1(6) . . ?
C83 N17 O17 119.0(6) . . ?
C84 N17 O17 119.9(6) . . ?
O23 N23 C113 119.8(5) . . ?
O23 N23 C114 120.8(5) . . ?
C113 N23 C114 119.4(6) . . ?
O14 N14 C68 120.5(6) . . ?
O14 N14 C69 119.6(6) . . ?
C68 N14 C69 119.9(6) . . ?
C104 N21 O21 119.0(6) . . ?
C104 N21 C103 122.4(6) . . ?
O21 N21 C103 118.5(6) . . ?
N19 C93 C92 120.0(7) . . ?
N19 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
N10 C48 C47 120.4(7) . . ?
N10 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
N23 C113 C112 120.8(7) . . ?
N23 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C114 C115 C111 120.4(7) . . ?
C114 C115 H115 119.8 . . ?
C111 C115 H115 119.8 . . ?
N21 C103 C102 119.1(7) . . ?
N21 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
N17 C83 C82 120.4(7) . . ?
N17 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C103 C102 C101 120.3(7) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C115 C114 N23 121.5(7) . . ?
C115 C114 H114 119.2 . . ?
N23 C114 H114 119.2 . . ?
N17 C84 C85 120.5(8) . . ?
N17 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C84 C85 C81 122.4(8) . . ?
C84 C85 H85 118.8 . . ?
C81 C85 H85 118.8 . . ?
C113 C112 C111 120.1(7) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
N21 C104 C105 120.1(7) . . ?
N21 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
N10 C49 C50 120.0(8) . . ?
N10 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C93 C92 C91 121.1(7) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
N19 C94 C95 121.3(7) . . ?
N19 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C83 C82 C81 120.4(7) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C94 C95 C91 120.1(7) . . ?
C94 C95 H95 119.9 . . ?
C91 C95 H95 119.9 . . ?
O19 N19 C94 120.3(6) . . ?
O19 N19 C93 119.5(6) . . ?
C94 N19 C93 120.2(6) . . ?
N23 O23 Yb3 127.4(3) . 1_556 ?
N19 O19 Yb3 124.4(3) . 2_466 ?
N10 O10 Yb2 125.1(4) . 1_654 ?
N17 O17 Yb3 125.4(4) . . ?
N21 O21 Yb3 126.4(4) . 2_556 ?
O4 Yb3 O24 142.60(17) . . ?
O4 Yb3 O12 111.95(17) . 2 ?
O24 Yb3 O12 80.91(17) . 2 ?
O4 Yb3 O6 143.32(16) . 1_455 ?
O24 Yb3 O6 72.38(17) . 1_455 ?
O12 Yb3 O6 77.43(16) 2 1_455 ?
O4 Yb3 O17 77.07(18) . . ?
O24 Yb3 O17 74.06(16) . . ?
O12 Yb3 O17 144.98(16) 2 . ?
O6 Yb3 O17 116.37(19) 1_455 . ?
O4 Yb3 O23 72.68(16) . 1_554 ?
O24 Yb3 O23 143.32(15) . 1_554 ?
O12 Yb3 O23 73.04(16) 2 1_554 ?
O6 Yb3 O23 77.00(16) 1_455 1_554 ?
O17 Yb3 O23 139.44(15) . 1_554 ?
O4 Yb3 O21 75.27(16) . 2_556 ?
O24 Yb3 O21 75.99(18) . 2_556 ?
O12 Yb3 O21 72.13(17) 2 2_556 ?
O6 Yb3 O21 138.86(15) 1_455 2_556 ?
O17 Yb3 O21 78.25(18) . 2_556 ?
O23 Yb3 O21 118.10(17) 1_554 2_556 ?
O4 Yb3 O19 79.47(17) . 2_466 ?
O24 Yb3 O19 112.97(18) . 2_466 ?
O12 Yb3 O19 141.44(16) 2 2_466 ?
O6 Yb3 O19 73.55(15) 1_455 2_466 ?
O17 Yb3 O19 72.31(17) . 2_466 ?
O23 Yb3 O19 76.09(16) 1_554 2_466 ?
O21 Yb3 O19 144.70(16) 2_556 2_466 ?
N24 O24 Yb3 127.9(4) . . ?
C116 N24 C120 119.6(7) . . ?
C116 N24 O24 120.3(7) . . ?
C120 N24 O24 120.1(6) . . ?
C117 C118 C119 115.9(8) . . ?
C117 C118 C118 124.0(9) . 2_456 ?
C119 C118 C118 120.0(9) . 2_456 ?
N24 C116 C117 122.1(9) . . ?
N24 C116 H116 119.0 . . ?
C117 C116 H116 119.0 . . ?
C120 C119 C118 120.6(8) . . ?
C120 C119 H119 119.7 . . ?
C118 C119 H119 119.7 . . ?
C116 C117 C118 121.2(9) . . ?
C116 C117 H117 119.4 . . ?
C118 C117 H117 119.4 . . ?
N24 C120 C119 120.6(8) . . ?
N24 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
O3S1 S1 O1S1 116.2(9) . . ?
O3S1 S1 O2S1 112.8(8) . . ?
O1S1 S1 O2S1 112.6(9) . . ?
O3S1 S1 C1S1 101.2(9) . . ?
O1S1 S1 C1S1 108.2(9) . . ?
O2S1 S1 C1S1 104.4(9) . . ?
F2S1 C1S1 F1S1 104.1(17) . . ?
F2S1 C1S1 F3S1 111.5(17) . . ?
F1S1 C1S1 F3S1 102.4(15) . . ?
F2S1 C1S1 S1 114.6(14) . . ?
F1S1 C1S1 S1 116.4(14) . . ?
F3S1 C1S1 S1 107.1(13) . . ?
O3S2 S2 O1S2 113.9(8) . . ?
O3S2 S2 O2S2 116.0(9) . . ?
O1S2 S2 O2S2 114.3(8) . . ?
O3S2 S2 C1S2 108.1(9) . . ?
O1S2 S2 C1S2 100.4(9) . . ?
O2S2 S2 C1S2 102.0(9) . . ?
F2S2 C1S2 F1S2 111.9(17) . . ?
F2S2 C1S2 F3S2 113.4(16) . . ?
F1S2 C1S2 F3S2 107.5(16) . . ?
F2S2 C1S2 S2 107.8(14) . . ?
F1S2 C1S2 S2 106.8(13) . . ?
F3S2 C1S2 S2 109.2(14) . . ?
O2S3 S3 O3S3 115.5 . . ?
O2S3 S3 O1S3 114.3 . . ?
O3S3 S3 O1S3 115.1 . . ?
O2S3 S3 C1S3 103.6 . . ?
O3S3 S3 C1S3 102.7 . . ?
O1S3 S3 C1S3 103.2 . . ?
F3S3 C1S3 F2S3 107.8 . . ?
F3S3 C1S3 F1S3 106.4 . . ?
F2S3 C1S3 F1S3 107.1 . . ?
F3S3 C1S3 S3 112.1 . . ?
F2S3 C1S3 S3 111.2 . . ?
F1S3 C1S3 S3 111.9 . . ?
O6S3 S3A O5S3 115.5 . . ?
O6S3 S3A O4S3 114.3 . . ?
O5S3 S3A O4S3 115.1 . . ?
O6S3 S3A C2S3 103.6 . . ?
O5S3 S3A C2S3 102.7 . . ?
O4S3 S3A C2S3 103.2 . . ?
F5S3 C2S3 F6S3 107.8 . . ?
F5S3 C2S3 F4S3 106.4 . . ?
F6S3 C2S3 F4S3 107.1 . . ?
F5S3 C2S3 S3A 112.1 . . ?
F6S3 C2S3 S3A 111.2 . . ?
F4S3 C2S3 S3A 111.9 . . ?
O2S4 S4 O3S4 115.5 . . ?
O2S4 S4 O1S4 114.3 . . ?
O3S4 S4 O1S4 115.1 . . ?
O2S4 S4 C1S4 103.6 . . ?
O3S4 S4 C1S4 102.7 . . ?
O1S4 S4 C1S4 103.2 . . ?
F2S4 C1S4 F3S4 107.8 . . ?
F2S4 C1S4 F1S4 106.4 . . ?
F3S4 C1S4 F1S4 107.1 . . ?
F2S4 C1S4 S4 112.1 . . ?
F3S4 C1S4 S4 111.2 . . ?
F1S4 C1S4 S4 111.9 . . ?
O6S4 S4B O5S4 115.5 . . ?
O6S4 S4B O4S4 114.3 . . ?
O5S4 S4B O4S4 115.1 . . ?
O6S4 S4B C2S4 103.6 . . ?
O5S4 S4B C2S4 102.7 . . ?
O4S4 S4B C2S4 103.2 . . ?
F5S4 C2S4 F6S4 107.8 . . ?
F5S4 C2S4 F4S4 106.4 . . ?
F6S4 C2S4 F4S4 107.1 . . ?
F5S4 C2S4 S4B 112.1 . . ?
F6S4 C2S4 S4B 111.2 . . ?
F4S4 C2S4 S4B 111.9 . . ?
O2S5 S5 O3S5 115.5 . . ?
O2S5 S5 O1S5 114.3 . . ?
O3S5 S5 O1S5 115.1 . . ?
O2S5 S5 C1S5 103.6 . . ?
O3S5 S5 C1S5 102.7 . . ?
O1S5 S5 C1S5 103.2 . . ?
F2S5 C1S5 F3S5 107.8 . . ?
F2S5 C1S5 F1S5 106.4 . . ?
F3S5 C1S5 F1S5 107.1 . . ?
F2S5 C1S5 S5 112.1 . . ?
F3S5 C1S5 S5 111.2 . . ?
F1S5 C1S5 S5 111.9 . . ?
O6S5 S5A O5S6 115.5 . . ?
O6S5 S5A O4S5 114.3 . . ?
O5S6 S5A O4S5 115.1 . . ?
O6S5 S5A C2S5 103.6 . . ?
O5S6 S5A C2S5 102.7 . . ?
O4S5 S5A C2S5 103.2 . . ?
F5S5 C2S5 F6S5 107.8 . . ?
F5S5 C2S5 F4S5 106.4 . . ?
F6S5 C2S5 F4S5 107.1 . . ?
F5S5 C2S5 S5A 112.1 . . ?
F6S5 C2S5 S5A 111.2 . . ?
F4S5 C2S5 S5A 111.9 . . ?
Cl1 C121 Cl3 114.0(17) . . ?
Cl1 C121 Cl2 130.0(19) . . ?
Cl3 C121 Cl2 114.7(17) . . ?
Cl1 C121 H121 93.8 . . ?
Cl3 C121 H121 93.8 . . ?
Cl2 C121 H121 93.8 . . ?

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
Yb1 O1 N1 C5 105.8(8) . . . . ?
Yb1 O1 N1 C1 -77.3(8) . . . . ?
Yb3 O6 N6 C29 103.1(7) 1_655 . . . ?
Yb3 O6 N6 C28 -78.8(8) 1_655 . . . ?
Yb2 O16 N16 C76 87.3(8) . . . . ?
Yb2 O16 N16 C80 -92.7(7) . . . . ?
Yb1 O11 N11 C55 -92.6(7) . . . . ?
Yb1 O11 N11 C51 86.9(7) . . . . ?
O1 N1 C1 C2 -170.8(6) . . . . ?
C5 N1 C1 C2 6.1(11) . . . . ?
N1 C1 C2 C3 -1.3(11) . . . . ?
O16 N16 C80 C79 -176.4(8) . . . . ?
C76 N16 C80 C79 3.6(13) . . . . ?
C55 N11 C51 C52 2.9(11) . . . . ?
O11 N11 C51 C52 -176.6(6) . . . . ?
N11 C51 C52 C53 -1.0(12) . . . . ?
C51 C52 C53 C54 -1.7(11) . . . . ?
C51 C52 C53 C56 174.9(7) . . . . ?
C55 C54 C53 C52 2.5(11) . . . . ?
C55 C54 C53 C56 -174.3(7) . . . . ?
O16 N16 C76 C77 177.8(7) . . . . ?
C80 N16 C76 C77 -2.2(12) . . . . ?
Yb1 O5 N5 C25 -96.5(7) . . . . ?
Yb1 O5 N5 C21 86.0(7) . . . . ?
C25 N5 C21 C22 4.2(11) . . . . ?
O5 N5 C21 C22 -178.3(7) . . . . ?
C25 C24 C23 C22 2.1(12) . . . . ?
C25 C24 C23 C26 -175.0(8) . . . . ?
C22 C23 C26 C30 23.9(12) . . . . ?
C24 C23 C26 C30 -159.2(8) . . . . ?
C22 C23 C26 C27 -157.0(8) . . . . ?
C24 C23 C26 C27 20.0(12) . . . . ?
O6 N6 C28 C27 -179.2(7) . . . . ?
C29 N6 C28 C27 -1.2(12) . . . . ?
O5 N5 C25 C24 178.8(7) . . . . ?
C21 N5 C25 C24 -3.7(11) . . . . ?
C23 C24 C25 N5 0.5(12) . . . . ?
C30 C26 C27 C28 -4.3(13) . . . . ?
C23 C26 C27 C28 176.5(8) . . . . ?
N6 C28 C27 C26 3.1(13) . . . . ?
O6 N6 C29 C30 178.8(7) . . . . ?
C28 N6 C29 C30 0.7(12) . . . . ?
N6 C29 C30 C26 -2.1(14) . . . . ?
C27 C26 C30 C29 3.8(13) . . . . ?
C23 C26 C30 C29 -177.0(8) . . . . ?
N5 C21 C22 C23 -1.4(12) . . . . ?
C24 C23 C22 C21 -1.7(12) . . . . ?
C26 C23 C22 C21 175.5(8) . . . . ?
Yb1 O3 N3 C11 -83.2(8) . . . . ?
Yb1 O3 N3 C15 95.8(7) . . . . ?
Yb2 O2 N2 C9 86.9(7) . . . . ?
Yb2 O2 N2 C8 -95.6(7) . . . . ?
Yb3 O4 N4 C18 -101.9(7) . . . . ?
Yb3 O4 N4 C19 79.1(7) . . . . ?
Yb3 O12 N12 C58 111.9(7) 2 . . . ?
Yb3 O12 N12 C59 -69.2(8) 2 . . . ?
Yb1 O13 N13 C65 -97.7(7) . . . . ?
Yb1 O13 N13 C61 83.3(7) . . . . ?
Yb1 O7 N7 C35 102.8(7) . . . . ?
Yb1 O7 N7 C31 -80.4(8) . . . . ?
Yb1 O15 N15 C71 98.5(9) . . . . ?
Yb1 O15 N15 C75 -82.0(8) . . . . ?
Yb2 O8 N8 C39 80.4(7) 2_566 . . . ?
Yb2 O8 N8 C38 -100.9(7) 2_566 . . . ?
Yb1 O9 N9 C41 -110.2(7) . . . . ?
Yb1 O9 N9 C45 73.2(8) . . . . ?
C85 C81 C78 C79 -12.1(12) . . . . ?
C82 C81 C78 C79 169.1(9) . . . . ?
C85 C81 C78 C77 166.3(8) . . . . ?
C82 C81 C78 C77 -12.5(13) . . . . ?
O7 N7 C35 C34 178.5(7) . . . . ?
C31 N7 C35 C34 1.6(12) . . . . ?
C10 C6 C7 C8 0.3(13) . . . . ?
C3 C6 C7 C8 -178.4(8) . . . . ?
O8 N8 C39 C40 179.6(7) . . . . ?
C38 N8 C39 C40 0.9(11) . . . . ?
O2 N2 C9 C10 179.9(7) . . . . ?
C8 N2 C9 C10 2.4(12) . . . . ?
C66 C70 C69 N14 0.2(12) . . . . ?
C79 C78 C77 C76 4.0(13) . . . . ?
C81 C78 C77 C76 -174.5(8) . . . . ?
N16 C76 C77 C78 -1.6(13) . . . . ?
C34 C33 C32 C31 0.4(12) . . . . ?
C36 C33 C32 C31 179.3(8) . . . . ?
C32 C33 C36 C37 28.2(12) . . . . ?
C34 C33 C36 C37 -152.9(8) . . . . ?
C32 C33 C36 C40 -152.7(8) . . . . ?
C34 C33 C36 C40 26.1(12) . . . . ?
N8 C39 C40 C36 -0.5(12) . . . . ?
C37 C36 C40 C39 -0.7(12) . . . . ?
C33 C36 C40 C39 -179.8(8) . . . . ?
O7 N7 C31 C32 -178.8(7) . . . . ?
C35 N7 C31 C32 -2.0(12) . . . . ?
C33 C32 C31 N7 1.0(13) . . . . ?
O2 N2 C8 C7 -179.5(7) . . . . ?
C9 N2 C8 C7 -2.0(12) . . . . ?
C6 C7 C8 N2 0.6(13) . . . . ?
N14 C68 C67 C66 -0.7(12) . . . . ?
Yb2 O20 N20 C96 -109.4(6) . . . . ?
Yb2 O20 N20 C100 72.2(8) . . . . ?
Yb2 O22 N22 C106 -74.7(8) . . . . ?
Yb2 O22 N22 C110 106.8(7) . . . . ?
Yb2 O18 N18 C90 -91.0(8) . . . . ?
Yb2 O18 N18 C86 91.7(7) . . . . ?
O13 N13 C61 C62 179.9(6) . . . . ?
C65 N13 C61 C62 0.9(10) . . . . ?
C63 C62 C61 N13 -1.5(11) . . . . ?
C102 C101 C98 C97 45.0(11) . . . . ?
C105 C101 C98 C97 -134.2(8) . . . . ?
C102 C101 C98 C99 -138.7(8) . . . . ?
C105 C101 C98 C99 42.1(11) . . . . ?
C58 C57 C56 C60 2.3(12) . . . . ?
C58 C57 C56 C53 -176.0(7) . . . . ?
C52 C53 C56 C57 -45.0(11) . . . . ?
C54 C53 C56 C57 131.6(8) . . . . ?
C52 C53 C56 C60 136.7(8) . . . . ?
C54 C53 C56 C60 -46.7(10) . . . . ?
C11 C12 C13 C14 0.7(13) . . . . ?
C11 C12 C13 C16 -176.7(8) . . . . ?
C112 C111 C108 C107 24.8(11) . . . . ?
C115 C111 C108 C107 -154.9(8) . . . . ?
C112 C111 C108 C109 -158.6(8) . . . . ?
C115 C111 C108 C109 21.7(11) . . . . ?
C90 N18 C86 C87 -1.9(12) . . . . ?
O18 N18 C86 C87 175.4(7) . . . . ?
C88 C87 C86 N18 -0.7(13) . . . . ?
C19 C20 C16 C17 -0.2(12) . . . . ?
C19 C20 C16 C13 -178.4(7) . . . . ?
C12 C13 C16 C17 -6.0(12) . . . . ?
C14 C13 C16 C17 176.8(8) . . . . ?
C12 C13 C16 C20 172.2(8) . . . . ?
C14 C13 C16 C20 -5.0(12) . . . . ?
C40 C36 C37 C38 1.5(12) . . . . ?
C33 C36 C37 C38 -179.4(8) . . . . ?
C99 C98 C97 C96 -2.8(12) . . . . ?
C101 C98 C97 C96 173.6(7) . . . . ?
C57 C56 C60 C59 -0.9(12) . . . . ?
C53 C56 C60 C59 177.3(7) . . . . ?
C20 C16 C17 C18 0.5(13) . . . . ?
C13 C16 C17 C18 178.8(8) . . . . ?
C47 C46 C50 C49 -4.6(13) . . . . ?
C43 C46 C50 C49 172.9(8) . . . . ?
C1 C2 C3 C4 -4.6(12) . . . . ?
C1 C2 C3 C6 174.3(7) . . . . ?
C7 C6 C3 C2 -28.5(12) . . . . ?
C10 C6 C3 C2 152.9(8) . . . . ?
C7 C6 C3 C4 150.3(9) . . . . ?
C10 C6 C3 C4 -28.4(13) . . . . ?
C12 C13 C14 C15 -1.0(13) . . . . ?
C16 C13 C14 C15 176.3(8) . . . . ?
O3 N3 C11 C12 178.4(7) . . . . ?
C15 N3 C11 C12 -0.6(13) . . . . ?
C13 C12 C11 N3 0.2(14) . . . . ?
O4 N4 C18 C17 -177.1(7) . . . . ?
C19 N4 C18 C17 1.8(13) . . . . ?
C16 C17 C18 N4 -1.3(14) . . . . ?
N16 C80 C79 C78 -1.0(15) . . . . ?
C77 C78 C79 C80 -2.7(14) . . . . ?
C81 C78 C79 C80 175.7(8) . . . . ?
C97 C98 C99 C100 0.2(12) . . . . ?
C101 C98 C99 C100 -176.2(8) . . . . ?
N2 C9 C10 C6 -1.5(14) . . . . ?
C7 C6 C10 C9 0.2(13) . . . . ?
C3 C6 C10 C9 178.9(8) . . . . ?
O13 N13 C65 C64 -179.7(6) . . . . ?
C61 N13 C65 C64 -0.7(11) . . . . ?
C63 C64 C65 N13 1.1(11) . . . . ?
C2 C3 C4 C5 6.2(14) . . . . ?
C6 C3 C4 C5 -172.6(9) . . . . ?
O18 N18 C90 C89 -175.4(7) . . . . ?
C86 N18 C90 C89 1.9(12) . . . . ?
C88 C89 C90 N18 0.8(14) . . . . ?
C43 C42 C41 N9 2.4(13) . . . . ?
O9 N9 C41 C42 -177.7(7) . . . . ?
C45 N9 C41 C42 -1.1(11) . . . . ?
O4 N4 C19 C20 177.4(7) . . . . ?
C18 N4 C19 C20 -1.6(12) . . . . ?
C16 C20 C19 N4 0.7(12) . . . . ?
O12 N12 C59 C60 -175.5(7) . . . . ?
C58 N12 C59 C60 3.3(11) . . . . ?
C56 C60 C59 N12 -1.8(12) . . . . ?
C102 C101 C105 C104 -3.6(11) . . . . ?
C98 C101 C105 C104 175.6(7) . . . . ?
O1 N1 C5 C4 172.4(8) . . . . ?
C1 N1 C5 C4 -4.5(13) . . . . ?
C3 C4 C5 N1 -1.8(15) . . . . ?
O12 N12 C58 C57 176.9(7) . . . . ?
C59 N12 C58 C57 -2.0(11) . . . . ?
C56 C57 C58 N12 -0.9(12) . . . . ?
C90 C89 C88 C87 -3.3(13) . . . . ?
C90 C89 C88 C91 174.0(8) . . . . ?
C86 C87 C88 C89 3.2(13) . . . . ?
C86 C87 C88 C91 -174.1(8) . . . . ?
C95 C91 C88 C89 -40.5(12) . . . . ?
C92 C91 C88 C89 142.7(8) . . . . ?
C95 C91 C88 C87 136.6(8) . . . . ?
C92 C91 C88 C87 -40.2(11) . . . . ?
N7 C35 C34 C33 -0.2(13) . . . . ?
C32 C33 C34 C35 -0.8(12) . . . . ?
C36 C33 C34 C35 -179.7(8) . . . . ?
O8 N8 C38 C37 -178.9(7) . . . . ?
C39 N8 C38 C37 -0.1(12) . . . . ?
C36 C37 C38 N8 -1.1(14) . . . . ?
O3 N3 C15 C14 -178.7(8) . . . . ?
C11 N3 C15 C14 0.3(13) . . . . ?
C13 C14 C15 N3 0.5(14) . . . . ?
O9 N9 C45 C44 177.1(7) . . . . ?
C41 N9 C45 C44 0.4(11) . . . . ?
C41 C42 C43 C44 -2.9(12) . . . . ?
C41 C42 C43 C46 174.9(8) . . . . ?
C47 C46 C43 C42 43.0(12) . . . . ?
C50 C46 C43 C42 -134.4(9) . . . . ?
C47 C46 C43 C44 -139.3(9) . . . . ?
C50 C46 C43 C44 43.3(11) . . . . ?
O11 N11 C55 C54 177.4(7) . . . . ?
C51 N11 C55 C54 -2.0(12) . . . . ?
C53 C54 C55 N11 -0.8(13) . . . . ?
N9 C45 C44 C43 -1.1(12) . . . . ?
C42 C43 C44 C45 2.2(12) . . . . ?
C46 C43 C44 C45 -175.6(8) . . . . ?
C61 C62 C63 C64 1.9(10) . . . . ?
C61 C62 C63 C66 -177.5(6) . . . . ?
C65 C64 C63 C62 -1.6(11) . . . . ?
C65 C64 C63 C66 177.8(7) . . . . ?
C69 C70 C66 C67 -1.3(11) . . . . ?
C69 C70 C66 C63 176.7(7) . . . . ?
C68 C67 C66 C70 1.6(11) . . . . ?
C68 C67 C66 C63 -176.5(7) . . . . ?
C62 C63 C66 C70 -23.8(10) . . . . ?
C64 C63 C66 C70 156.8(7) . . . . ?
C62 C63 C66 C67 154.1(7) . . . . ?
C64 C63 C66 C67 -25.3(10) . . . . ?
O22 N22 C110 C109 176.3(7) . . . . ?
C106 N22 C110 C109 -2.1(12) . . . . ?
C109 C108 C107 C106 0.3(12) . . . . ?
C111 C108 C107 C106 177.0(7) . . . . ?
O22 N22 C106 C107 -177.0(7) . . . . ?
C110 N22 C106 C107 1.5(11) . . . . ?
C108 C107 C106 N22 -0.6(12) . . . . ?
N22 C110 C109 C108 1.9(14) . . . . ?
C107 C108 C109 C110 -0.9(13) . . . . ?
C111 C108 C109 C110 -177.7(8) . . . . ?
O20 N20 C100 C99 173.6(7) . . . . ?
C96 N20 C100 C99 -4.7(11) . . . . ?
C98 C99 C100 N20 3.5(12) . . . . ?
C50 C46 C47 C48 2.9(12) . . . . ?
C43 C46 C47 C48 -174.6(8) . . . . ?
O20 N20 C96 C97 -176.1(7) . . . . ?
C100 N20 C96 C97 2.2(11) . . . . ?
C98 C97 C96 N20 1.7(13) . . . . ?
C74 C73 C72 C71 3.1(17) . . . . ?
C73 C73 C72 C71 -179.2(12) 2_565 . . . ?
C72 C73 C74 C75 -2.0(15) . . . . ?
C73 C73 C74 C75 -179.7(10) 2_565 . . . ?
C71 N15 C75 C74 1.4(15) . . . . ?
O15 N15 C75 C74 -178.2(8) . . . . ?
C73 C74 C75 N15 -0.2(16) . . . . ?
O15 N15 C71 C72 179.3(10) . . . . ?
C75 N15 C71 C72 -0.3(17) . . . . ?
C73 C72 C71 N15 -2(2) . . . . ?
Yb2 O14 N14 C68 -79.3(7) 2_556 . . . ?
Yb2 O14 N14 C69 99.5(6) 2_556 . . . ?
C67 C68 N14 O14 178.3(6) . . . . ?
C67 C68 N14 C69 -0.4(10) . . . . ?
C70 C69 N14 O14 -178.1(6) . . . . ?
C70 C69 N14 C68 0.7(10) . . . . ?
O10 N10 C48 C47 174.4(7) . . . . ?
C49 N10 C48 C47 -3.0(12) . . . . ?
C46 C47 C48 N10 0.8(12) . . . . ?
O23 N23 C113 C112 178.2(6) . . . . ?
C114 N23 C113 C112 -2.6(10) . . . . ?
C112 C111 C115 C114 -2.3(11) . . . . ?
C108 C111 C115 C114 177.4(7) . . . . ?
C104 N21 C103 C102 -4.6(10) . . . . ?
O21 N21 C103 C102 177.5(6) . . . . ?
C84 N17 C83 C82 2.1(12) . . . . ?
O17 N17 C83 C82 -178.6(8) . . . . ?
N21 C103 C102 C101 2.1(11) . . . . ?
C105 C101 C102 C103 1.9(11) . . . . ?
C98 C101 C102 C103 -177.3(7) . . . . ?
C111 C115 C114 N23 0.8(11) . . . . ?
O23 N23 C114 C115 -179.2(6) . . . . ?
C113 N23 C114 C115 1.7(10) . . . . ?
C83 N17 C84 C85 -1.2(13) . . . . ?
O17 N17 C84 C85 179.6(8) . . . . ?
N17 C84 C85 C81 -0.3(14) . . . . ?
C82 C81 C85 C84 0.7(13) . . . . ?
C78 C81 C85 C84 -178.2(8) . . . . ?
N23 C113 C112 C111 1.0(11) . . . . ?
C115 C111 C112 C113 1.4(11) . . . . ?
C108 C111 C112 C113 -178.3(7) . . . . ?
O21 N21 C104 C105 -179.2(6) . . . . ?
C103 N21 C104 C105 2.9(11) . . . . ?
C101 C105 C104 N21 1.3(11) . . . . ?
O10 N10 C49 C50 -176.2(7) . . . . ?
C48 N10 C49 C50 1.3(12) . . . . ?
C46 C50 C49 N10 2.6(14) . . . . ?
N19 C93 C92 C91 -1.0(11) . . . . ?
C95 C91 C92 C93 -2.7(11) . . . . ?
C88 C91 C92 C93 174.2(7) . . . . ?
N17 C83 C82 C81 -1.7(13) . . . . ?
C85 C81 C82 C83 0.3(13) . . . . ?
C78 C81 C82 C83 179.1(8) . . . . ?
N19 C94 C95 C91 -3.2(12) . . . . ?
C92 C91 C95 C94 4.8(11) . . . . ?
C88 C91 C95 C94 -172.2(7) . . . . ?
C95 C94 N19 O19 176.3(7) . . . . ?
C95 C94 N19 C93 -0.7(11) . . . . ?
C92 C93 N19 O19 -174.2(6) . . . . ?
C92 C93 N19 C94 2.8(10) . . . . ?
C113 N23 O23 Yb3 -98.1(6) . . . 1_556 ?
C114 N23 O23 Yb3 82.7(7) . . . 1_556 ?
C94 N19 O19 Yb3 -91.6(7) . . . 2_466 ?
C93 N19 O19 Yb3 85.4(7) . . . 2_466 ?
C48 N10 O10 Yb2 -82.2(7) . . . 1_654 ?
C49 N10 O10 Yb2 95.2(7) . . . 1_654 ?
C83 N17 O17 Yb3 101.5(7) . . . . ?
C84 N17 O17 Yb3 -79.2(8) . . . . ?
C104 N21 O21 Yb3 92.2(7) . . . 2_556 ?
C103 N21 O21 Yb3 -89.9(6) . . . 2_556 ?
Yb3 O24 N24 C116 94.6(8) . . . . ?
Yb3 O24 N24 C120 -84.4(8) . . . . ?
C120 N24 C116 C117 -2.7(15) . . . . ?
O24 N24 C116 C117 178.3(9) . . . . ?
C117 C118 C119 C120 -3.0(14) . . . . ?
C118 C118 C119 C120 -179.4(10) 2_456 . . . ?
N24 C116 C117 C118 -0.3(18) . . . . ?
C119 C118 C117 C116 3.0(16) . . . . ?
C118 C118 C117 C116 179.3(11) 2_456 . . . ?
C116 N24 C120 C119 2.7(13) . . . . ?
O24 N24 C120 C119 -178.3(8) . . . . ?
C118 C119 C120 N24 0.2(15) . . . . ?
O3S1 S1 C1S1 F2S1 61.5(17) . . . . ?
O1S1 S1 C1S1 F2S1 -175.9(15) . . . . ?
O2S1 S1 C1S1 F2S1 -55.8(18) . . . . ?
O3S1 S1 C1S1 F1S1 -60.4(16) . . . . ?
O1S1 S1 C1S1 F1S1 62.2(17) . . . . ?
O2S1 S1 C1S1 F1S1 -177.7(14) . . . . ?
O3S1 S1 C1S1 F3S1 -174.2(13) . . . . ?
O1S1 S1 C1S1 F3S1 -51.6(16) . . . . ?
O2S1 S1 C1S1 F3S1 68.5(15) . . . . ?
O2S3 S3 C1S3 F3S3 179.3 . . . . ?
O3S3 S3 C1S3 F3S3 58.7 . . . . ?
O1S3 S3 C1S3 F3S3 -61.3 . . . . ?
O2S3 S3 C1S3 F2S3 -59.9 . . . . ?
O3S3 S3 C1S3 F2S3 179.5 . . . . ?
O1S3 S3 C1S3 F2S3 59.5 . . . . ?
O2S3 S3 C1S3 F1S3 59.9 . . . . ?
O3S3 S3 C1S3 F1S3 -60.7 . . . . ?
O1S3 S3 C1S3 F1S3 179.3 . . . . ?
O6S3 S3A C2S3 F5S3 179.3 . . . . ?
O5S3 S3A C2S3 F5S3 58.7 . . . . ?
O4S3 S3A C2S3 F5S3 -61.3 . . . . ?
O6S3 S3A C2S3 F6S3 -59.9 . . . . ?
O5S3 S3A C2S3 F6S3 179.5 . . . . ?
O4S3 S3A C2S3 F6S3 59.5 . . . . ?
O6S3 S3A C2S3 F4S3 59.9 . . . . ?
O5S3 S3A C2S3 F4S3 -60.7 . . . . ?
O4S3 S3A C2S3 F4S3 179.3 . . . . ?
O2S4 S4 C1S4 F2S4 179.3 . . . . ?
O3S4 S4 C1S4 F2S4 58.7 . . . . ?
O1S4 S4 C1S4 F2S4 -61.3 . . . . ?
O2S4 S4 C1S4 F3S4 -59.9 . . . . ?
O3S4 S4 C1S4 F3S4 179.5 . . . . ?
O1S4 S4 C1S4 F3S4 59.5 . . . . ?
O2S4 S4 C1S4 F1S4 59.9 . . . . ?
O3S4 S4 C1S4 F1S4 -60.7 . . . . ?
O1S4 S4 C1S4 F1S4 179.3 . . . . ?
O6S4 S4B C2S4 F5S4 179.3 . . . . ?
O5S4 S4B C2S4 F5S4 58.7 . . . . ?
O4S4 S4B C2S4 F5S4 -61.3 . . . . ?
O6S4 S4B C2S4 F6S4 -59.9 . . . . ?
O5S4 S4B C2S4 F6S4 179.5 . . . . ?
O4S4 S4B C2S4 F6S4 59.5 . . . . ?
O6S4 S4B C2S4 F4S4 59.9 . . . . ?
O5S4 S4B C2S4 F4S4 -60.7 . . . . ?
O4S4 S4B C2S4 F4S4 179.3 . . . . ?
O2S5 S5 C1S5 F2S5 179.3 . . . . ?
O3S5 S5 C1S5 F2S5 58.7 . . . . ?
O1S5 S5 C1S5 F2S5 -61.3 . . . . ?
O2S5 S5 C1S5 F3S5 -59.9 . . . . ?
O3S5 S5 C1S5 F3S5 179.5 . . . . ?
O1S5 S5 C1S5 F3S5 59.5 . . . . ?
O2S5 S5 C1S5 F1S5 59.9 . . . . ?
O3S5 S5 C1S5 F1S5 -60.7 . . . . ?
O1S5 S5 C1S5 F1S5 179.3 . . . . ?
O6S5 S5A C2S5 F5S5 179.3 . . . . ?
O5S6 S5A C2S5 F5S5 58.7 . . . . ?
O4S5 S5A C2S5 F5S5 -61.3 . . . . ?
O6S5 S5A C2S5 F6S5 -59.9 . . . . ?
O5S6 S5A C2S5 F6S5 179.5 . . . . ?
O4S5 S5A C2S5 F6S5 59.5 . . . . ?
O6S5 S5A C2S5 F4S5 59.9 . . . . ?
O5S6 S5A C2S5 F4S5 -60.7 . . . . ?
O4S5 S5A C2S5 F4S5 179.3 . . . . ?

_refine_diff_density_max         2.653
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.131

_shelxl_version_number           2014/6




_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401079'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-24 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         'Yb2, 2(C10 H8 N2 O2), 6(NO3), 2(C H4 O)'
_chemical_formula_sum            'C22 H24 N10 O24 Yb2'
_chemical_formula_weight         1158.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.319(2)
_cell_length_b                   8.1376(13)
_cell_length_c                   13.8906(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.458(10)
_cell_angle_gamma                90
_cell_volume                     1728.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    1663
_cell_measurement_theta_min      3.2620
_cell_measurement_theta_max      24.8550

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_min  0.86961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_reflns_number            6212
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         28.899
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2045
_reflns_number_gt                1411
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SIR-97 (Altomare et. al., 1999)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'

_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2045
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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
O2 O 0.0090(4) 0.4388(8) 0.3581(5) 0.062(2) Uani 1 1 d . . . . .
C13 C 0.1033(6) 0.6560(12) 0.3520(7) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.0754 0.6886 0.2921 0.059 Uiso 1 1 calc R U . . .
O33 O -0.0299(8) -0.0406(13) 0.2992(8) 0.048(3) Uani 0.5 1 d . . P A 1
O1M1 O -0.0356(13) 0.078(2) 0.3745(11) 0.043(5) Uani 0.5 1 d . . P A 2
C1M1 C -0.1000(17) -0.048(3) 0.3814(17) 0.072(8) Uani 0.5 1 d . . P A 2
H1M1 H -0.1426 -0.0411 0.3261 0.108 Uiso 0.5 1 calc R U P A 2
H1M2 H -0.1301 -0.0341 0.4412 0.108 Uiso 0.5 1 calc R U P A 2
H1M3 H -0.0714 -0.1559 0.3818 0.108 Uiso 0.5 1 calc R U P A 2
Yb1 Yb 0.0000 0.24102(5) 0.2500 0.03394(19) Uani 1 2 d S T P . .
N2 N 0.1821(5) 0.2394(9) 0.2983(5) 0.0433(18) Uani 1 1 d . . . . .
O13 O 0.2586(4) 0.2450(9) 0.3204(5) 0.068(2) Uani 1 1 d . . . . .
O11 O 0.1479(4) 0.3356(7) 0.2338(4) 0.0438(15) Uani 1 1 d . . . . .
O12 O 0.1294(4) 0.1462(7) 0.3367(4) 0.0511(17) Uani 1 1 d . . . . .
C3 C 0.2149(5) 0.7001(9) 0.4778(5) 0.0306(18) Uani 1 1 d . . . . .
C1 C 0.1177(6) 0.4719(10) 0.4778(7) 0.051(3) Uani 1 1 d . . . . .
H1 H 0.0988 0.3749 0.5084 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1859(6) 0.5580(9) 0.5180(6) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.2146 0.5187 0.5760 0.051 Uiso 1 1 calc R U . . .
N1 N 0.0767(5) 0.5220(9) 0.3954(6) 0.0443(19) Uani 1 1 d . . . . .
C4 C 0.1702(5) 0.7477(10) 0.3922(6) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.1866 0.8461 0.3612 0.051 Uiso 1 1 calc R U . . .
O31 O -0.0404(14) 0.1358(19) 0.4115(12) 0.054(5) Uani 0.5 1 d . . P A 1
O32 O -0.0404(9) -0.1219(15) 0.4453(8) 0.053(4) Uani 0.5 1 d . . P A 1
N3 N -0.0403(13) -0.012(2) 0.3879(11) 0.034(4) Uani 0.5 1 d . . 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
O2 N1 1.319(8) . ?
O2 Yb1 2.200(5) . ?
C13 N1 1.322(11) . ?
C13 C4 1.359(11) . ?
C13 H13 0.9500 . ?
O33 N3 1.272(18) . ?
O33 O33 1.69(2) 2 ?
O33 Yb1 2.443(10) . ?
O1M1 C1M1 1.43(2) . ?
O1M1 Yb1 2.270(16) . ?
C1M1 H1M1 0.9800 . ?
C1M1 H1M2 0.9800 . ?
C1M1 H1M3 0.9800 . ?
Yb1 O2 2.200(5) 2 ?
Yb1 O1M1 2.270(16) 2 ?
Yb1 O12 2.385(6) . ?
Yb1 O12 2.385(6) 2 ?
Yb1 O11 2.416(6) . ?
Yb1 O11 2.416(6) 2 ?
Yb1 O33 2.443(10) 2 ?
Yb1 O31 2.513(17) 2 ?
Yb1 O31 2.513(17) . ?
N2 O13 1.194(9) . ?
N2 O12 1.250(9) . ?
N2 O11 1.279(8) . ?
C3 C2 1.370(10) . ?
C3 C4 1.392(11) . ?
C3 C3 1.454(15) 7_566 ?
C1 N1 1.336(10) . ?
C1 C2 1.349(11) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
O31 N3 1.25(2) . ?
O32 N3 1.197(19) . ?

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
N1 O2 Yb1 131.2(5) . . ?
N1 C13 C4 120.8(9) . . ?
N1 C13 H13 119.6 . . ?
C4 C13 H13 119.6 . . ?
N3 O33 O33 152.7(16) . 2 ?
N3 O33 Yb1 97.9(11) . . ?
O33 O33 Yb1 69.7(3) 2 . ?
C1M1 O1M1 Yb1 131.9(14) . . ?
O1M1 C1M1 H1M1 109.5 . . ?
O1M1 C1M1 H1M2 109.5 . . ?
H1M1 C1M1 H1M2 109.5 . . ?
O1M1 C1M1 H1M3 109.5 . . ?
H1M1 C1M1 H1M3 109.5 . . ?
H1M2 C1M1 H1M3 109.5 . . ?
O2 Yb1 O2 86.0(4) . 2 ?
O2 Yb1 O1M1 159.8(5) . 2 ?
O2 Yb1 O1M1 85.1(5) 2 2 ?
O2 Yb1 O1M1 85.1(5) . . ?
O2 Yb1 O1M1 159.8(5) 2 . ?
O1M1 Yb1 O1M1 108.7(9) 2 . ?
O2 Yb1 O12 82.9(2) . . ?
O2 Yb1 O12 126.6(2) 2 . ?
O1M1 Yb1 O12 88.0(5) 2 . ?
O1M1 Yb1 O12 70.0(5) . . ?
O2 Yb1 O12 126.6(2) . 2 ?
O2 Yb1 O12 82.9(2) 2 2 ?
O1M1 Yb1 O12 70.0(5) 2 2 ?
O1M1 Yb1 O12 88.0(5) . 2 ?
O12 Yb1 O12 142.3(3) . 2 ?
O2 Yb1 O11 79.1(2) . . ?
O2 Yb1 O11 73.9(2) 2 . ?
O1M1 Yb1 O11 81.1(5) 2 . ?
O1M1 Yb1 O11 121.8(5) . . ?
O12 Yb1 O11 52.7(2) . . ?
O12 Yb1 O11 144.3(2) 2 . ?
O2 Yb1 O11 73.9(2) . 2 ?
O2 Yb1 O11 79.1(2) 2 2 ?
O1M1 Yb1 O11 121.8(5) 2 2 ?
O1M1 Yb1 O11 81.1(5) . 2 ?
O12 Yb1 O11 144.3(2) . 2 ?
O12 Yb1 O11 52.7(2) 2 2 ?
O11 Yb1 O11 142.8(3) . 2 ?
O2 Yb1 O33 120.0(3) . . ?
O2 Yb1 O33 150.7(3) 2 . ?
O12 Yb1 O33 73.7(3) . . ?
O12 Yb1 O33 71.0(3) 2 . ?
O11 Yb1 O33 121.2(3) . . ?
O11 Yb1 O33 94.6(3) 2 . ?
O2 Yb1 O33 150.7(3) . 2 ?
O2 Yb1 O33 120.0(3) 2 2 ?
O12 Yb1 O33 71.0(3) . 2 ?
O12 Yb1 O33 73.7(3) 2 2 ?
O11 Yb1 O33 94.6(3) . 2 ?
O11 Yb1 O33 121.2(3) 2 2 ?
O33 Yb1 O33 40.5(6) . 2 ?
O2 Yb1 O31 148.2(4) . 2 ?
O2 Yb1 O31 69.4(4) 2 2 ?
O12 Yb1 O31 95.7(5) . 2 ?
O12 Yb1 O31 71.4(5) 2 2 ?
O11 Yb1 O31 75.1(5) . 2 ?
O11 Yb1 O31 118.3(5) 2 2 ?
O33 Yb1 O31 89.5(4) . 2 ?
O33 Yb1 O31 51.0(4) 2 2 ?
O2 Yb1 O31 69.4(4) . . ?
O2 Yb1 O31 148.2(4) 2 . ?
O12 Yb1 O31 71.4(5) . . ?
O12 Yb1 O31 95.7(5) 2 . ?
O11 Yb1 O31 118.3(5) . . ?
O11 Yb1 O31 75.1(5) 2 . ?
O33 Yb1 O31 51.0(4) . . ?
O33 Yb1 O31 89.5(4) 2 . ?
O31 Yb1 O31 140.2(6) 2 . ?
O13 N2 O12 124.2(8) . . ?
O13 N2 O11 120.8(8) . . ?
O12 N2 O11 115.0(7) . . ?
O13 N2 Yb1 177.3(6) . . ?
O12 N2 Yb1 56.7(4) . . ?
O11 N2 Yb1 58.3(4) . . ?
N2 O11 Yb1 95.0(5) . . ?
N2 O12 Yb1 97.3(5) . . ?
C2 C3 C4 115.3(8) . . ?
C2 C3 C3 123.3(10) . 7_566 ?
C4 C3 C3 121.4(9) . 7_566 ?
N1 C1 C2 120.6(8) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 122.2(9) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
O2 N1 C13 120.1(8) . . ?
O2 N1 C1 119.9(7) . . ?
C13 N1 C1 120.0(8) . . ?
C13 C4 C3 121.2(8) . . ?
C13 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N3 O31 Yb1 95.2(11) . . ?
O32 N3 O31 122.9(16) . . ?
O32 N3 O33 121.0(17) . . ?
O31 N3 O33 115.6(16) . . ?
O32 N3 Yb1 167.6(15) . . ?
O31 N3 Yb1 59.5(10) . . ?
O33 N3 Yb1 56.4(8) . . ?

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
O13 N2 O11 Yb1 -177.0(7) . . . . ?
O12 N2 O11 Yb1 0.9(7) . . . . ?
O13 N2 O12 Yb1 176.9(7) . . . . ?
O11 N2 O12 Yb1 -0.9(7) . . . . ?
N1 C1 C2 C3 1.2(14) . . . . ?
C4 C3 C2 C1 -1.0(13) . . . . ?
C3 C3 C2 C1 176.7(9) 7_566 . . . ?
Yb1 O2 N1 C13 87.4(10) . . . . ?
Yb1 O2 N1 C1 -93.6(9) . . . . ?
C4 C13 N1 O2 176.5(7) . . . . ?
C4 C13 N1 C1 -2.5(14) . . . . ?
C2 C1 N1 O2 -178.4(7) . . . . ?
C2 C1 N1 C13 0.6(13) . . . . ?
N1 C13 C4 C3 2.7(14) . . . . ?
C2 C3 C4 C13 -0.9(13) . . . . ?
C3 C3 C4 C13 -178.6(9) 7_566 . . . ?
Yb1 O31 N3 O32 165.7(19) . . . . ?
Yb1 O31 N3 O33 -6(2) . . . . ?
O33 O33 N3 O32 -105(3) 2 . . . ?
Yb1 O33 N3 O32 -165.7(18) . . . . ?
O33 O33 N3 O31 67(3) 2 . . . ?
Yb1 O33 N3 O31 7(2) . . . . ?
O33 O33 N3 Yb1 60.4(19) 2 . . . ?

_refine_diff_density_max         1.882
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.193

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401080'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-24 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         
'Yb, 3(C10 H8 N2 O2), 3(C S O3 F3), 0.5(C H4 O), 3(C H CL3)'
_chemical_formula_sum            'C36.50 H29 Cl9 F9 N6 O15.50 S3 Yb'
_chemical_formula_weight         1558.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   11.2221(8)
_cell_length_b                   16.3393(12)
_cell_length_c                   17.6442(11)
_cell_angle_alpha                65.394(7)
_cell_angle_beta                 76.958(6)
_cell_angle_gamma                74.365(6)
_cell_volume                     2808.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    5060
_cell_measurement_theta_min      3.2800
_cell_measurement_theta_max      61.4690

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    8.944

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_reflns_number            16150
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         61.669
_diffrn_reflns_theta_full        61.669
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             8516
_reflns_number_gt                6869
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SIR-97 (Altomare et. al., 1999)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'

_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.1588P)²+42.1440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8516
_refine_ls_number_parameters     659
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.2888
_refine_ls_wR_factor_gt          0.2689
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_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
S2 S 0.6316(4) 0.5055(3) 1.1406(3) 0.0747(12) Uani 1 1 d . . . . .
S1 S 0.1907(4) 1.0297(3) 0.9036(4) 0.0790(14) Uani 1 1 d . . . . .
O11 O 0.1734(9) 0.9675(6) 0.8701(6) 0.054(2) Uani 1 1 d . . . . .
F1 F 0.3980(11) 0.9204(8) 0.9514(9) 0.102(4) Uani 1 1 d . . . . .
F2 F 0.3859(10) 1.0627(10) 0.9310(10) 0.115(5) Uani 1 1 d . . . . .
O21 O 0.5985(14) 0.5826(10) 1.1617(10) 0.098(4) Uani 1 1 d . . . . .
O13 O 0.1568(15) 1.1213(9) 0.8582(14) 0.126(7) Uani 1 1 d . . . . .
F3 F 0.4100(14) 1.0260(12) 0.8231(11) 0.139(6) Uani 1 1 d . . . . .
O22 O 0.6016(16) 0.5289(11) 1.0584(11) 0.112(5) Uani 1 1 d . . . . .
O12 O 0.1446(18) 1.0023(15) 0.9941(11) 0.134(7) Uani 1 1 d . . . . .
C1S1 C 0.3528(18) 1.0084(16) 0.9055(18) 0.098(8) Uani 1 1 d . . . . .
O23 O 0.7484(15) 0.4480(13) 1.1585(12) 0.129(6) Uani 1 1 d . . . . .
F5 F 0.4117(15) 0.4719(11) 1.2073(15) 0.173(8) Uani 1 1 d . . . . .
F4 F 0.545(2) 0.394(2) 1.2849(14) 0.247(16) Uani 1 1 d . . . . .
F6 F 0.548(2) 0.3632(11) 1.1778(19) 0.220(12) Uani 1 1 d . . . . .
C1S2 C 0.530(2) 0.4314(14) 1.207(3) 0.137(13) Uani 1 1 d . . . . .
C3CL C 0.136(3) 1.4507(13) 1.105(2) 0.24(3) Uani 1 1 d D . . A 1
H3CL H 0.2066 1.4716 1.0604 0.288 Uiso 1 1 calc R U . A 1
Cl7 Cl 0.0604(9) 1.3676(11) 1.0959(9) 0.218(6) Uani 1 1 d D . . A 1
Cl8 Cl 0.1759(18) 1.3810(13) 1.2141(12) 0.292(10) Uani 1 1 d D . . A 1
Cl9 Cl 0.0145(13) 1.5419(13) 1.1308(9) 0.260(8) Uani 1 1 d D . . A 1
C2CL C 0.302(4) 1.394(2) 0.701(2) 0.180(19) Uani 1 1 d . . . . .
H2CL H 0.3125 1.4206 0.7402 0.216 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4492(19) 1.3821(13) 0.6306(12) 0.292(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1903(13) 1.4597(7) 0.6453(9) 0.223(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2870(13) 1.2850(6) 0.7548(8) 0.194(5) Uani 1 1 d . . . . .
O1M O 0.047(2) 0.5154(14) 0.4663(14) 0.127(8) Uani 0.5 1 d . . P B 1
H1M H 0.0175 0.5596 0.4249 0.190 Uiso 0.5 1 d R U P B 1
C1M C 0.047(2) 0.5154(14) 0.4663(14) 0.127(8) Uani 0.5 1 d . . P C 2
H1M1 H 0.0339 0.5827 0.4425 0.190 Uiso 0.5 1 d R U P C 2
H1M2 H 0.0488 0.4935 0.4221 0.190 Uiso 0.5 1 d R U P C 2
H1M3 H 0.1271 0.4900 0.4892 0.190 Uiso 0.5 1 d R U P C 2
Cl4 Cl 0.290(3) 0.4642(16) 0.4178(14) 0.361(13) Uani 1 1 d D . . . .
Cl5 Cl 0.187(2) 0.6540(8) 0.3929(8) 0.278(9) Uani 1 1 d D . . . .
Cl6 Cl 0.149(2) 0.5633(18) 0.3035(13) 0.347(12) Uani 1 1 d D . . . .
C1CL C 0.248(5) 0.5726(16) 0.355(3) 0.35(5) Uani 1 1 d D . . . .
H1CL H 0.3230 0.5908 0.3136 0.415 Uiso 1 1 calc R U . . .
S3 S 0.2940(5) 0.9277(4) 0.4574(3) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
C100 C 0.3806(6) 0.8169(4) 0.4572(4) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
O32 O 0.3834(6) 0.9639(3) 0.4743(3) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
O31 O 0.1941(4) 0.9054(6) 0.5235(3) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
O30 O 0.2590(6) 0.9739(4) 0.3744(3) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
F100 F 0.3108(8) 0.7718(4) 0.4430(5) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
F101 F 0.4777(6) 0.8243(6) 0.3981(5) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
F102 F 0.4218(8) 0.7641(3) 0.5303(5) 0.0909(15) Uani 0.565(7) 1 d G . P D 1
S3B S 0.2693(5) 0.8965(4) 0.4494(3) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
C10B C 0.4380(5) 0.8653(5) 0.4412(3) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
O30B O 0.2337(4) 0.8995(5) 0.5316(3) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
O31B O 0.2349(7) 0.8234(5) 0.4408(4) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
O32B O 0.2485(7) 0.9836(4) 0.3813(3) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
F10B F 0.4887(5) 0.8581(7) 0.3678(4) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
F11B F 0.4873(5) 0.9270(5) 0.4470(3) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
F12B F 0.4750(7) 0.7853(4) 0.5008(5) 0.0909(15) Uani 0.435(7) 1 d G . P D 2
C18 C 0.7200(9) 0.8812(8) 0.8230(6) 0.039(3) Uani 1 1 d G . . . .
H18 H 0.7300 0.9215 0.7658 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6369(11) 0.8219(9) 0.8506(9) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.6293(14) 0.7595(11) 0.9335(9) 0.058(4) Uani 1 1 d . . . . .
H21 H 0.5760 0.7166 0.9526 0.069 Uiso 1 1 calc R U . . .
O5 O 0.8608(8) 0.9411(6) 0.8505(5) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.7867(8) 0.8810(7) 0.8784(7) 0.039(2) Uani 1 1 d . . . . .
C19 C 0.7757(12) 0.8232(9) 0.9603(8) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.8204 0.8260 0.9987 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6993(13) 0.7604(11) 0.9874(9) 0.058(4) Uani 1 1 d . . . . .
H20 H 0.6952 0.7173 1.0438 0.070 Uiso 1 1 calc R U . . .
C12 C -0.1036(12) 0.8975(9) 0.4433(8) 0.044(3) Uani 1 1 d . . . . .
H12 H -0.0698 0.9429 0.4470 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0865(13) 0.8098(9) 0.5035(9) 0.048(3) Uani 1 1 d . . . . .
C15 C -0.136(2) 0.7439(12) 0.4969(11) 0.078(5) Uani 1 1 d . . . . .
H15 H -0.1311 0.6840 0.5395 0.093 Uiso 1 1 calc R U . . .
C14 C -0.192(2) 0.7677(12) 0.4279(12) 0.084(6) Uani 1 1 d . . . . .
H14 H -0.2166 0.7215 0.4188 0.100 Uiso 1 1 calc R U . . .
N3 N -0.1680(10) 0.9198(8) 0.3790(6) 0.046(3) Uani 1 1 d . . . . .
C13 C -0.2137(18) 0.8551(12) 0.3718(11) 0.074(5) Uani 1 1 d . . . . .
H13 H -0.2609 0.8711 0.3275 0.088 Uiso 1 1 calc R U . . .
O3 O -0.1841(9) 1.0029(6) 0.3224(6) 0.052(2) Uani 1 1 d . . . . .
Yb1 Yb 0.06267(6) 0.92827(4) 0.79735(4) 0.0392(3) Uani 1 1 d . . . . .
O2 O -0.0122(8) 0.8722(7) 0.7287(6) 0.054(2) Uani 1 1 d . . . . .
O7 O 0.2420(7) 0.8234(5) 0.7926(5) 0.0394(18) Uani 1 1 d . . . . .
N7 N 0.3588(8) 0.8343(7) 0.7614(6) 0.035(2) Uani 1 1 d . . . . .
O1 O 0.0487(8) 0.8036(6) 0.9193(6) 0.047(2) Uani 1 1 d . . . . .
C7 C -0.0402(11) 0.8417(8) 0.6182(8) 0.038(3) Uani 1 1 d . . . . .
H7 H -0.0992 0.8979 0.6021 0.046 Uiso 1 1 calc R U . . .
N6 N 0.1324(10) 0.8771(7) 1.2242(7) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.0216(9) 0.8169(8) 0.6849(7) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.0207(10) 0.9187(6) 1.2546(6) 0.059(3) Uani 1 1 d . . . . .
C25 C 0.1298(13) 0.8352(9) 1.1723(8) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.0526 0.8367 1.1577 0.057 Uiso 1 1 calc R U . . .
N1 N 0.1363(9) 0.7587(7) 0.9712(6) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.4346(11) 0.8235(9) 0.8170(8) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.4018 0.8117 0.8743 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3985(12) 0.8517(9) 0.6812(9) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.3426 0.8593 0.6445 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2157(13) 0.6831(9) 0.9643(9) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.2073 0.6600 0.9249 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2333(12) 0.7505(9) 1.0801(8) 0.047(3) Uani 1 1 d . . . . .
C24 C 0.3499(13) 0.7869(11) 1.1656(10) 0.057(4) Uani 1 1 d . . . . .
H24 H 0.4265 0.7569 1.1441 0.069 Uiso 1 1 calc R U . . .
C8 C -0.0173(12) 0.7856(9) 0.5740(9) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.1089(14) 0.7418(10) 0.7075(9) 0.056(4) Uani 1 1 d . . . . .
H6 H 0.1523 0.7275 0.7532 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5228(14) 0.8589(11) 0.6502(9) 0.057(4) Uani 1 1 d . . . . .
H32 H 0.5517 0.8721 0.5922 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3101(14) 0.6393(11) 1.0156(9) 0.057(4) Uani 1 1 d . . . . .
H3 H 0.3674 0.5865 1.0110 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6031(13) 0.8468(11) 0.7040(9) 0.057(4) Uani 1 1 d . . . . .
H33 H 0.6884 0.8500 0.6839 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2394(12) 0.7905(9) 1.1409(8) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.1423(12) 0.7920(9) 1.0274(8) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.0834 0.8447 1.0310 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3498(14) 0.8263(12) 1.2207(12) 0.068(5) Uani 1 1 d . . . . .
H27 H 0.4255 0.8212 1.2393 0.082 Uiso 1 1 calc R U . . .
C34 C 0.5572(12) 0.8293(9) 0.7906(8) 0.044(3) Uani 1 1 d . . . . .
C28 C 0.2391(13) 0.8734(10) 1.2489(10) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.2385 0.9029 1.2855 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3197(13) 0.6736(10) 1.0733(9) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.3845 0.6450 1.1080 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0731(17) 0.7047(11) 0.5976(11) 0.069(5) Uani 1 1 d . . . . .
H10 H 0.0908 0.6644 0.5684 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1363(18) 0.6845(11) 0.6639(12) 0.074(5) Uani 1 1 d . . . . .
H9 H 0.1993 0.6306 0.6797 0.089 Uiso 1 1 calc R 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
S2 O21 1.392(14) . ?
S2 O23 1.405(14) . ?
S2 O22 1.434(16) . ?
S2 C1S2 1.76(3) . ?
S1 O13 1.364(15) . ?
S1 O11 1.441(9) . ?
S1 O12 1.474(17) . ?
S1 C1S1 1.763(19) . ?
O11 Yb1 2.331(8) . ?
F1 C1S1 1.34(3) . ?
F2 C1S1 1.31(2) . ?
F3 C1S1 1.39(3) . ?
F5 C1S2 1.32(3) . ?
F4 C1S2 1.28(4) . ?
F6 C1S2 1.36(4) . ?
C3CL Cl7 1.86(2) . ?
C3CL Cl9 1.87(2) . ?
C3CL Cl8 1.87(2) . ?
C3CL H3CL 1.0000 . ?
C2CL Cl2 1.63(3) . ?
C2CL Cl3 1.66(4) . ?
C2CL Cl1 1.84(5) . ?
C2CL H2CL 1.0000 . ?
O1M C1M 1.42(4) 2_566 ?
O1M H1M 0.8400 . ?
C1M O1M 1.42(4) 2_566 ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
Cl4 C1CL 1.66(2) . ?
Cl5 C1CL 1.65(2) . ?
Cl6 C1CL 1.65(2) . ?
C1CL H1CL 1.0000 . ?
S3 O31 1.4233 . ?
S3 O30 1.4310 . ?
S3 O32 1.4315 . ?
S3 C100 1.8111 . ?
C100 F101 1.3202 . ?
C100 F102 1.3227 . ?
C100 F100 1.3308 . ?
S3B O31B 1.4232 . ?
S3B O32B 1.4310 . ?
S3B O30B 1.4315 . ?
S3B C10B 1.8110 . ?
C10B F11B 1.3202 . ?
C10B F12B 1.3226 . ?
C10B F10B 1.3308 . ?
C18 N5 1.356(11) . ?
C18 C17 1.390(17) . ?
C18 H18 0.9500 . ?
C17 C21 1.39(2) . ?
C17 C34 1.482(18) . ?
C21 C20 1.37(2) . ?
C21 H21 0.9500 . ?
O5 N5 1.323(13) . ?
O5 Yb1 2.237(9) 1_655 ?
N5 C19 1.358(17) . ?
C19 C20 1.38(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C12 N3 1.352(17) . ?
C12 C11 1.376(19) . ?
C12 H12 0.9500 . ?
C11 C15 1.39(2) . ?
C11 C8 1.473(19) . ?
C15 C14 1.36(2) . ?
C15 H15 0.9500 . ?
C14 C13 1.35(2) . ?
C14 H14 0.9500 . ?
N3 O3 1.301(14) . ?
N3 C13 1.353(19) . ?
C13 H13 0.9500 . ?
O3 Yb1 2.266(9) 2_576 ?
Yb1 O2 2.193(8) . ?
Yb1 O5 2.237(9) 1_455 ?
Yb1 O3 2.266(9) 2_576 ?
Yb1 O1 2.275(10) . ?
Yb1 O6 2.276(8) 2_577 ?
Yb1 O7 2.276(8) . ?
O2 N2 1.349(13) . ?
O7 N7 1.332(12) . ?
N7 C31 1.316(17) . ?
N7 C30 1.365(16) . ?
O1 N1 1.341(13) . ?
C7 N2 1.360(16) . ?
C7 C8 1.375(17) . ?
C7 H7 0.9500 . ?
N6 C28 1.343(18) . ?
N6 C25 1.362(17) . ?
N6 O6 1.365(14) . ?
N2 C6 1.320(18) . ?
O6 Yb1 2.276(8) 2_577 ?
C25 C23 1.377(19) . ?
C25 H25 0.9500 . ?
N1 C1 1.335(16) . ?
N1 C2 1.349(16) . ?
C30 C34 1.365(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(2) . ?
C31 H31 0.9500 . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C5 C1 1.378(18) . ?
C5 C4 1.396(19) . ?
C5 C23 1.492(19) . ?
C24 C27 1.37(2) . ?
C24 C23 1.38(2) . ?
C24 H24 0.9500 . ?
C8 C10 1.40(2) . ?
C6 C9 1.38(2) . ?
C6 H6 0.9500 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9500 . ?
C33 C34 1.43(2) . ?
C33 H33 0.9500 . ?
C1 H1 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C4 H4 0.9500 . ?
C10 C9 1.38(2) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?

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
O21 S2 O23 117.8(11) . . ?
O21 S2 O22 110.3(9) . . ?
O23 S2 O22 115.7(11) . . ?
O21 S2 C1S2 106.5(13) . . ?
O23 S2 C1S2 101.1(11) . . ?
O22 S2 C1S2 103.5(15) . . ?
O13 S1 O11 116.9(9) . . ?
O13 S1 O12 113.9(13) . . ?
O11 S1 O12 111.9(8) . . ?
O13 S1 C1S1 106.0(11) . . ?
O11 S1 C1S1 105.4(8) . . ?
O12 S1 C1S1 100.9(13) . . ?
S1 O11 Yb1 151.3(6) . . ?
F2 C1S1 F1 109.8(19) . . ?
F2 C1S1 F3 107(2) . . ?
F1 C1S1 F3 107.3(16) . . ?
F2 C1S1 S1 113.4(13) . . ?
F1 C1S1 S1 112.2(17) . . ?
F3 C1S1 S1 107.1(16) . . ?
F4 C1S2 F5 104(3) . . ?
F4 C1S2 F6 108(2) . . ?
F5 C1S2 F6 108(3) . . ?
F4 C1S2 S2 116(3) . . ?
F5 C1S2 S2 113.3(17) . . ?
F6 C1S2 S2 107(3) . . ?
Cl7 C3CL Cl9 109.8(17) . . ?
Cl7 C3CL Cl8 97.3(15) . . ?
Cl9 C3CL Cl8 96.6(17) . . ?
Cl7 C3CL H3CL 116.6 . . ?
Cl9 C3CL H3CL 116.6 . . ?
Cl8 C3CL H3CL 116.6 . . ?
Cl2 C2CL Cl3 115(3) . . ?
Cl2 C2CL Cl1 110(2) . . ?
Cl3 C2CL Cl1 102.5(18) . . ?
Cl2 C2CL H2CL 109.7 . . ?
Cl3 C2CL H2CL 109.7 . . ?
Cl1 C2CL H2CL 109.7 . . ?
H1M1 C1M H1M2 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
Cl6 C1CL Cl5 111(3) . . ?
Cl6 C1CL Cl4 101(2) . . ?
Cl5 C1CL Cl4 121(3) . . ?
Cl6 C1CL H1CL 107.5 . . ?
Cl5 C1CL H1CL 107.5 . . ?
Cl4 C1CL H1CL 107.5 . . ?
O31 S3 O30 115.5 . . ?
O31 S3 O32 114.3 . . ?
O30 S3 O32 115.1 . . ?
O31 S3 C100 103.6 . . ?
O30 S3 C100 102.7 . . ?
O32 S3 C100 103.2 . . ?
F101 C100 F102 107.8 . . ?
F101 C100 F100 106.4 . . ?
F102 C100 F100 107.2 . . ?
F101 C100 S3 112.1 . . ?
F102 C100 S3 111.2 . . ?
F100 C100 S3 111.9 . . ?
O31B S3B O32B 115.5 . . ?
O31B S3B O30B 114.3 . . ?
O32B S3B O30B 115.1 . . ?
O31B S3B C10B 103.6 . . ?
O32B S3B C10B 102.7 . . ?
O30B S3B C10B 103.2 . . ?
F11B C10B F12B 107.8 . . ?
F11B C10B F10B 106.4 . . ?
F12B C10B F10B 107.1 . . ?
F11B C10B S3B 112.1 . . ?
F12B C10B S3B 111.2 . . ?
F10B C10B S3B 111.9 . . ?
N5 C18 C17 119.7(11) . . ?
N5 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C17 C21 119.1(11) . . ?
C18 C17 C34 118.5(11) . . ?
C21 C17 C34 122.4(12) . . ?
C20 C21 C17 119.6(14) . . ?
C20 C21 H21 120.2 . . ?
C17 C21 H21 120.2 . . ?
N5 O5 Yb1 130.6(7) . 1_655 ?
O5 N5 C19 120.7(9) . . ?
O5 N5 C18 117.8(10) . . ?
C19 N5 C18 121.5(10) . . ?
N5 C19 C20 119.4(12) . . ?
N5 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.5(14) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N3 C12 C11 120.8(12) . . ?
N3 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C11 C15 118.9(13) . . ?
C12 C11 C8 120.8(12) . . ?
C15 C11 C8 120.2(13) . . ?
C14 C15 C11 118.1(16) . . ?
C14 C15 H15 120.9 . . ?
C11 C15 H15 120.9 . . ?
C13 C14 C15 121.9(16) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
O3 N3 C12 120.5(11) . . ?
O3 N3 C13 119.4(11) . . ?
C12 N3 C13 120.1(12) . . ?
C14 C13 N3 119.8(14) . . ?
C14 C13 H13 120.1 . . ?
N3 C13 H13 120.1 . . ?
N3 O3 Yb1 131.5(7) . 2_576 ?
O2 Yb1 O5 77.5(3) . 1_455 ?
O2 Yb1 O3 89.3(4) . 2_576 ?
O5 Yb1 O3 138.9(3) 1_455 2_576 ?
O2 Yb1 O1 93.1(4) . . ?
O5 Yb1 O1 73.6(3) 1_455 . ?
O3 Yb1 O1 146.8(3) 2_576 . ?
O2 Yb1 O6 104.0(3) . 2_577 ?
O5 Yb1 O6 74.4(4) 1_455 2_577 ?
O3 Yb1 O6 71.4(4) 2_576 2_577 ?
O1 Yb1 O6 139.1(3) . 2_577 ?
O2 Yb1 O7 87.3(3) . . ?
O5 Yb1 O7 142.6(3) 1_455 . ?
O3 Yb1 O7 73.6(3) 2_576 . ?
O1 Yb1 O7 73.4(3) . . ?
O6 Yb1 O7 142.9(4) 2_577 . ?
O2 Yb1 O11 169.8(3) . . ?
O5 Yb1 O11 110.6(3) 1_455 . ?
O3 Yb1 O11 88.3(4) 2_576 . ?
O1 Yb1 O11 83.6(3) . . ?
O6 Yb1 O11 84.5(3) 2_577 . ?
O7 Yb1 O11 82.6(3) . . ?
N2 O2 Yb1 142.5(7) . . ?
N7 O7 Yb1 130.8(6) . . ?
C31 N7 O7 120.4(9) . . ?
C31 N7 C30 122.7(10) . . ?
O7 N7 C30 116.9(10) . . ?
N1 O1 Yb1 126.4(7) . . ?
N2 C7 C8 120.1(12) . . ?
N2 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C28 N6 C25 121.9(11) . . ?
C28 N6 O6 120.8(10) . . ?
C25 N6 O6 117.3(11) . . ?
C6 N2 O2 120.9(10) . . ?
C6 N2 C7 122.4(11) . . ?
O2 N2 C7 116.6(10) . . ?
N6 O6 Yb1 125.6(8) . 2_577 ?
N6 C25 C23 119.9(12) . . ?
N6 C25 H25 120.1 . . ?
C23 C25 H25 120.1 . . ?
C1 N1 O1 118.1(10) . . ?
C1 N1 C2 122.4(11) . . ?
O1 N1 C2 119.4(10) . . ?
C34 C30 N7 120.3(12) . . ?
C34 C30 H30 119.9 . . ?
N7 C30 H30 119.9 . . ?
N7 C31 C32 119.9(12) . . ?
N7 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N1 C2 C3 119.2(13) . . ?
N1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C1 C5 C4 119.0(13) . . ?
C1 C5 C23 119.2(11) . . ?
C4 C5 C23 121.8(12) . . ?
C27 C24 C23 120.5(13) . . ?
C27 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C7 C8 C10 118.6(12) . . ?
C7 C8 C11 120.9(12) . . ?
C10 C8 C11 120.5(12) . . ?
N2 C6 C9 119.3(12) . . ?
N2 C6 H6 120.4 . . ?
C9 C6 H6 120.4 . . ?
C33 C32 C31 119.6(13) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C4 C3 C2 119.5(13) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C32 C33 C34 119.4(12) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C24 C23 C25 118.6(12) . . ?
C24 C23 C5 123.2(12) . . ?
C25 C23 C5 118.2(12) . . ?
N1 C1 C5 120.4(12) . . ?
N1 C1 H1 119.8 . . ?
C5 C1 H1 119.8 . . ?
C24 C27 C28 119.7(13) . . ?
C24 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C30 C34 C33 118.3(12) . . ?
C30 C34 C17 119.8(12) . . ?
C33 C34 C17 121.9(11) . . ?
N6 C28 C27 119.3(13) . . ?
N6 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C3 C4 C5 119.5(13) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C9 C10 C8 118.8(14) . . ?
C9 C10 H10 120.6 . . ?
C8 C10 H10 120.6 . . ?
C6 C9 C10 120.7(14) . . ?
C6 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?

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
O13 S1 O11 Yb1 -34.8(19) . . . . ?
O12 S1 O11 Yb1 99.1(16) . . . . ?
C1S1 S1 O11 Yb1 -152.2(16) . . . . ?
O13 S1 C1S1 F2 52(2) . . . . ?
O11 S1 C1S1 F2 177.1(19) . . . . ?
O12 S1 C1S1 F2 -66(2) . . . . ?
O13 S1 C1S1 F1 177.6(16) . . . . ?
O11 S1 C1S1 F1 -57.8(18) . . . . ?
O12 S1 C1S1 F1 58.7(17) . . . . ?
O13 S1 C1S1 F3 -64.9(16) . . . . ?
O11 S1 C1S1 F3 59.7(15) . . . . ?
O12 S1 C1S1 F3 176.2(14) . . . . ?
O21 S2 C1S2 F4 -69(2) . . . . ?
O23 S2 C1S2 F4 54(3) . . . . ?
O22 S2 C1S2 F4 174(2) . . . . ?
O21 S2 C1S2 F5 51(3) . . . . ?
O23 S2 C1S2 F5 175(3) . . . . ?
O22 S2 C1S2 F5 -65(3) . . . . ?
O21 S2 C1S2 F6 170(2) . . . . ?
O23 S2 C1S2 F6 -66(3) . . . . ?
O22 S2 C1S2 F6 54(2) . . . . ?
O31 S3 C100 F101 179.3 . . . . ?
O30 S3 C100 F101 58.7 . . . . ?
O32 S3 C100 F101 -61.3 . . . . ?
O31 S3 C100 F102 -59.9 . . . . ?
O30 S3 C100 F102 179.5 . . . . ?
O32 S3 C100 F102 59.5 . . . . ?
O31 S3 C100 F100 59.9 . . . . ?
O30 S3 C100 F100 -60.7 . . . . ?
O32 S3 C100 F100 179.3 . . . . ?
O31B S3B C10B F11B 179.3 . . . . ?
O32B S3B C10B F11B 58.7 . . . . ?
O30B S3B C10B F11B -61.3 . . . . ?
O31B S3B C10B F12B -59.9 . . . . ?
O32B S3B C10B F12B 179.5 . . . . ?
O30B S3B C10B F12B 59.5 . . . . ?
O31B S3B C10B F10B 59.9 . . . . ?
O32B S3B C10B F10B -60.7 . . . . ?
O30B S3B C10B F10B 179.3 . . . . ?
N5 C18 C17 C21 -3.9(18) . . . . ?
N5 C18 C17 C34 174.6(11) . . . . ?
C18 C17 C21 C20 3(2) . . . . ?
C34 C17 C21 C20 -175.5(14) . . . . ?
Yb1 O5 N5 C19 89.7(12) 1_655 . . . ?
Yb1 O5 N5 C18 -92.1(11) 1_655 . . . ?
C17 C18 N5 O5 -177.2(10) . . . . ?
C17 C18 N5 C19 1.0(17) . . . . ?
O5 N5 C19 C20 -179.0(12) . . . . ?
C18 N5 C19 C20 2.8(19) . . . . ?
C17 C21 C20 C19 1(2) . . . . ?
N5 C19 C20 C21 -4(2) . . . . ?
N3 C12 C11 C15 0(2) . . . . ?
N3 C12 C11 C8 -179.4(12) . . . . ?
C12 C11 C15 C14 4(3) . . . . ?
C8 C11 C15 C14 -175.7(18) . . . . ?
C11 C15 C14 C13 -8(3) . . . . ?
C11 C12 N3 O3 179.9(11) . . . . ?
C11 C12 N3 C13 -2(2) . . . . ?
C15 C14 C13 N3 7(3) . . . . ?
O3 N3 C13 C14 176.7(17) . . . . ?
C12 N3 C13 C14 -2(3) . . . . ?
C12 N3 O3 Yb1 85.8(13) . . . 2_576 ?
C13 N3 O3 Yb1 -92.6(15) . . . 2_576 ?
Yb1 O7 N7 C31 -85.1(12) . . . . ?
Yb1 O7 N7 C30 97.1(11) . . . . ?
Yb1 O2 N2 C6 37(2) . . . . ?
Yb1 O2 N2 C7 -144.0(11) . . . . ?
C8 C7 N2 C6 3(2) . . . . ?
C8 C7 N2 O2 -175.5(11) . . . . ?
C28 N6 O6 Yb1 84.6(13) . . . 2_577 ?
C25 N6 O6 Yb1 -99.2(12) . . . 2_577 ?
C28 N6 C25 C23 -3(2) . . . . ?
O6 N6 C25 C23 -178.8(12) . . . . ?
Yb1 O1 N1 C1 83.3(12) . . . . ?
Yb1 O1 N1 C2 -95.8(12) . . . . ?
C31 N7 C30 C34 -0.8(18) . . . . ?
O7 N7 C30 C34 176.9(11) . . . . ?
O7 N7 C31 C32 -177.1(12) . . . . ?
C30 N7 C31 C32 0.5(19) . . . . ?
C1 N1 C2 C3 -2(2) . . . . ?
O1 N1 C2 C3 177.0(12) . . . . ?
N2 C7 C8 C10 -2(2) . . . . ?
N2 C7 C8 C11 177.8(12) . . . . ?
C12 C11 C8 C7 46(2) . . . . ?
C15 C11 C8 C7 -134.1(16) . . . . ?
C12 C11 C8 C10 -134.4(16) . . . . ?
C15 C11 C8 C10 46(2) . . . . ?
O2 N2 C6 C9 176.6(15) . . . . ?
C7 N2 C6 C9 -2(2) . . . . ?
N7 C31 C32 C33 1(2) . . . . ?
N1 C2 C3 C4 1(2) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C27 C24 C23 C25 1(2) . . . . ?
C27 C24 C23 C5 178.9(15) . . . . ?
N6 C25 C23 C24 2(2) . . . . ?
N6 C25 C23 C5 -176.3(12) . . . . ?
C1 C5 C23 C24 -147.5(15) . . . . ?
C4 C5 C23 C24 31(2) . . . . ?
C1 C5 C23 C25 30.8(19) . . . . ?
C4 C5 C23 C25 -151.1(14) . . . . ?
O1 N1 C1 C5 -177.7(12) . . . . ?
C2 N1 C1 C5 1(2) . . . . ?
C4 C5 C1 N1 1(2) . . . . ?
C23 C5 C1 N1 178.7(12) . . . . ?
C23 C24 C27 C28 -3(3) . . . . ?
N7 C30 C34 C33 -0.2(19) . . . . ?
N7 C30 C34 C17 177.0(11) . . . . ?
C32 C33 C34 C30 1(2) . . . . ?
C32 C33 C34 C17 -175.8(14) . . . . ?
C18 C17 C34 C30 -138.2(13) . . . . ?
C21 C17 C34 C30 40(2) . . . . ?
C18 C17 C34 C33 38.9(19) . . . . ?
C21 C17 C34 C33 -142.7(15) . . . . ?
C25 N6 C28 C27 0(2) . . . . ?
O6 N6 C28 C27 176.4(14) . . . . ?
C24 C27 C28 N6 2(3) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C1 C5 C4 C3 -2(2) . . . . ?
C23 C5 C4 C3 -179.8(14) . . . . ?
C7 C8 C10 C9 0(3) . . . . ?
C11 C8 C10 C9 179.8(17) . . . . ?
N2 C6 C9 C10 0(3) . . . . ?
C8 C10 C9 C6 1(3) . . . . ?

_refine_diff_density_max         3.147
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.208

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401081'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-24 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         'Yb2, 2(C10 H8 N2 O2), 6(NO3), 2(C H4 O)'
_chemical_formula_sum            'C22 H24 N10 O24 Yb2'
_chemical_formula_weight         1158.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.4809(13)
_cell_length_b                   7.8110(17)
_cell_length_c                   15.8568(6)
_cell_angle_alpha                90
_cell_angle_beta                 124.9660(10)
_cell_angle_gamma                90
_cell_volume                     3499.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    7184
_cell_measurement_theta_min      3.1170
_cell_measurement_theta_max      62.4780

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    10.631

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_reflns_number            11026
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_max         62.494
_diffrn_reflns_theta_full        62.494
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2772
_reflns_number_gt                2566
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SIR-97 (Altomare et. al., 1999)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'

_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0374P)²+6.4235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     287
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_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
N4 N 0.29998(11) 0.0583(4) 0.5938(2) 0.0338(7) Uani 1 1 d . . . . .
O10 O 0.34030(10) 0.1161(5) 0.6740(2) 0.0506(8) Uani 1 1 d . . . . .
O6 O 0.28386(10) -0.2354(4) 0.7890(2) 0.0472(7) Uani 1 1 d . . . . .
C1 C 0.26077(13) 0.0572(5) 0.5931(3) 0.0313(8) Uani 1 1 d . . . . .
H1 H 0.2626 0.0932 0.6525 0.038 Uiso 1 1 calc R U . . .
C2 C 0.21797(13) 0.0044(5) 0.5070(3) 0.0306(8) Uani 1 1 d . . . . .
C8 C 0.17611(13) -0.0740(5) 0.5874(3) 0.0300(8) Uani 1 1 d . . . . .
H8 H 0.2046 -0.1239 0.6430 0.036 Uiso 1 1 calc R U . . .
C7 C 0.13305(14) 0.0738(5) 0.4272(3) 0.0367(9) Uani 1 1 d . . . . .
H7 H 0.1314 0.1244 0.3707 0.044 Uiso 1 1 calc R U . . .
C6 C 0.17510(12) 0.0014(5) 0.5077(3) 0.0305(8) Uani 1 1 d . . . . .
C4 C 0.25644(15) -0.0379(6) 0.4223(3) 0.0422(10) Uani 1 1 d . . . . .
H4 H 0.2553 -0.0688 0.3630 0.051 Uiso 1 1 calc R U . . .
C5 C 0.21566(15) -0.0409(6) 0.4191(3) 0.0391(9) Uani 1 1 d . . . . .
H5 H 0.1864 -0.0732 0.3579 0.047 Uiso 1 1 calc R U . . .
C3 C 0.29845(14) 0.0089(6) 0.5101(3) 0.0379(9) Uani 1 1 d . . . . .
H3 H 0.3266 0.0069 0.5125 0.046 Uiso 1 1 calc R U . . .
N5 N 0.13697(11) -0.0777(4) 0.5872(2) 0.0271(7) Uani 1 1 d . . . . .
C11 C 0.09644(13) -0.0042(5) 0.5111(3) 0.0350(9) Uani 1 1 d . . . . .
H11 H 0.0696 -0.0046 0.5135 0.042 Uiso 1 1 calc R U . . .
C10 C 0.09376(14) 0.0717(5) 0.4296(3) 0.0385(10) Uani 1 1 d . . . . .
H10 H 0.0650 0.1223 0.3753 0.046 Uiso 1 1 calc R U . . .
O11 O 0.13893(8) -0.1556(3) 0.66425(18) 0.0320(6) Uani 1 1 d . . . . .
N3 N 0.4303(2) -0.0054(7) 1.0555(4) 0.0394(16) Uani 0.803(16) 1 d . . P A 1
O9 O 0.4495(3) -0.0468(6) 1.1460(4) 0.067(2) Uani 0.803(16) 1 d . . P A 1
O8 O 0.4037(2) 0.1198(9) 1.0159(5) 0.0479(14) Uani 0.803(16) 1 d . . P A 1
O7 O 0.4336(2) -0.0973(8) 0.9941(6) 0.0569(18) Uani 0.803(16) 1 d . . P A 1
O8B O 0.4152(9) 0.129(4) 1.016(2) 0.027(3) Uiso 0.197(16) 1 d . . P A 2
N3B N 0.4407(8) -0.031(3) 1.035(2) 0.027(3) Uiso 0.197(16) 1 d . . P A 2
O7B O 0.4367(8) -0.104(3) 0.9683(17) 0.027(3) Uiso 0.197(16) 1 d . . P A 2
O9B O 0.4677(6) -0.0565(17) 1.1292(11) 0.027(3) Uiso 0.197(16) 1 d . . P A 2
O1S1 O 0.42598(18) -0.0816(6) 0.7850(5) 0.0476(19) Uani 0.680(13) 1 d . . P A 1
C1S1 C 0.4412(3) -0.2582(11) 0.8019(7) 0.053(2) Uani 0.680(13) 1 d . . P A 1
H1S1 H 0.4728 -0.2676 0.8664 0.079 Uiso 0.680(13) 1 calc R U P A 1
H1S2 H 0.4422 -0.2982 0.7447 0.079 Uiso 0.680(13) 1 calc R U P A 1
H1S3 H 0.4188 -0.3286 0.8063 0.079 Uiso 0.680(13) 1 calc R U P A 1
Yb1 Yb 0.39086(2) 0.08330(2) 0.84517(2) 0.02975(10) Uani 1 1 d . . . . .
O1 O 0.32077(10) 0.0086(4) 0.8371(2) 0.0395(6) Uani 1 1 d . . . . .
O4 O 0.42857(9) 0.2574(4) 0.7875(2) 0.0419(7) Uani 1 1 d . . . . .
O5 O 0.49262(11) 0.4027(4) 0.8917(3) 0.0561(9) Uani 1 1 d . . . . .
O3 O 0.46449(9) 0.2260(4) 0.9509(2) 0.0423(7) Uani 1 1 d . . . . .
O2 O 0.34646(11) -0.1934(4) 0.7900(3) 0.0558(8) Uani 1 1 d . . . . .
N1 N 0.31622(11) -0.1444(5) 0.8055(2) 0.0365(8) Uani 1 1 d . . . . .
N2 N 0.46332(10) 0.2982(4) 0.8774(3) 0.0381(8) Uani 1 1 d . . . . .
O1S2 O 0.4426(3) -0.1273(12) 0.8524(8) 0.033(3) Uiso 0.320(13) 1 d D . P A 2
C1S2 C 0.4418(8) -0.194(3) 0.7707(15) 0.070(7) Uiso 0.320(13) 1 d D . P A 2
H1S4 H 0.4174 -0.2825 0.7366 0.106 Uiso 0.320(13) 1 calc R U P A 2
H1S5 H 0.4727 -0.2433 0.7960 0.106 Uiso 0.320(13) 1 calc R U P A 2
H1S6 H 0.4346 -0.1020 0.7216 0.106 Uiso 0.320(13) 1 calc R U P A 2


_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
N4 O10 1.314(4) . ?
N4 C1 1.345(5) . ?
N4 C3 1.354(5) . ?
O10 Yb1 2.247(3) . ?
O6 N1 1.218(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C5 1.395(5) . ?
C2 C6 1.485(5) . ?
C8 N5 1.348(5) . ?
C8 C6 1.377(5) . ?
C8 H8 0.9500 . ?
C7 C10 1.377(6) . ?
C7 C6 1.389(5) . ?
C7 H7 0.9500 . ?
C4 C3 1.363(6) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
N5 O11 1.332(4) . ?
N5 C11 1.344(5) . ?
C11 C10 1.376(6) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
O11 Yb1 2.250(3) 4_546 ?
N3 O9 1.230(7) . ?
N3 O8 1.237(8) . ?
N3 O7 1.267(7) . ?
N3 Yb1 2.873(6) . ?
O8 Yb1 2.497(7) . ?
O7 Yb1 2.398(6) . ?
O8B N3B 1.46(4) . ?
O8B Yb1 2.37(3) . ?
N3B O7B 1.14(4) . ?
N3B O9B 1.24(3) . ?
N3B Yb1 2.63(2) . ?
O7B Yb1 2.21(2) . ?
O1S1 C1S1 1.445(9) . ?
O1S1 Yb1 2.316(4) . ?
C1S1 H1S1 0.9800 . ?
C1S1 H1S2 0.9800 . ?
C1S1 H1S3 0.9800 . ?
Yb1 O11 2.250(3) 4_556 ?
Yb1 O3 2.371(3) . ?
Yb1 O1S2 2.381(9) . ?
Yb1 O4 2.395(3) . ?
Yb1 O1 2.417(2) . ?
Yb1 O2 2.499(3) . ?
O1 N1 1.269(5) . ?
O4 N2 1.269(4) . ?
O5 N2 1.214(4) . ?
O3 N2 1.275(4) . ?
O2 N1 1.261(4) . ?
O1S2 C1S2 1.38(2) . ?
C1S2 H1S4 0.9800 . ?
C1S2 H1S5 0.9800 . ?
C1S2 H1S6 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
O10 N4 C1 120.8(3) . . ?
O10 N4 C3 118.1(3) . . ?
C1 N4 C3 121.0(3) . . ?
N4 O10 Yb1 142.0(2) . . ?
N4 C1 C2 120.7(3) . . ?
N4 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C5 118.7(3) . . ?
C1 C2 C6 120.2(3) . . ?
C5 C2 C6 121.1(3) . . ?
N5 C8 C6 120.5(3) . . ?
N5 C8 H8 119.7 . . ?
C6 C8 H8 119.7 . . ?
C10 C7 C6 119.7(4) . . ?
C10 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C8 C6 C7 118.8(3) . . ?
C8 C6 C2 120.8(3) . . ?
C7 C6 C2 120.4(3) . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C2 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C2 C5 H5 120.5 . . ?
N4 C3 C4 119.9(3) . . ?
N4 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O11 N5 C11 119.9(3) . . ?
O11 N5 C8 118.9(3) . . ?
C11 N5 C8 121.2(3) . . ?
N5 C11 C10 120.2(3) . . ?
N5 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C10 C7 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C7 C10 H10 120.2 . . ?
N5 O11 Yb1 124.9(2) . 4_546 ?
O9 N3 O8 123.1(6) . . ?
O9 N3 O7 121.5(5) . . ?
O8 N3 O7 115.2(5) . . ?
O9 N3 Yb1 176.3(5) . . ?
O8 N3 Yb1 60.0(4) . . ?
O7 N3 Yb1 55.7(3) . . ?
N3 O8 Yb1 94.5(4) . . ?
N3 O7 Yb1 98.5(4) . . ?
N3B O8B Yb1 83.0(15) . . ?
O7B N3B O9B 130(3) . . ?
O7B N3B O8B 120(2) . . ?
O9B N3B O8B 109(2) . . ?
O7B N3B Yb1 56.6(16) . . ?
O9B N3B Yb1 168.5(18) . . ?
O8B N3B Yb1 63.4(13) . . ?
N3B O7B Yb1 98.0(19) . . ?
C1S1 O1S1 Yb1 132.3(5) . . ?
O1S1 C1S1 H1S1 109.5 . . ?
O1S1 C1S1 H1S2 109.5 . . ?
H1S1 C1S1 H1S2 109.5 . . ?
O1S1 C1S1 H1S3 109.5 . . ?
H1S1 C1S1 H1S3 109.5 . . ?
H1S2 C1S1 H1S3 109.5 . . ?
O7B Yb1 O10 143.9(6) . . ?
O7B Yb1 O11 136.4(6) . 4_556 ?
O10 Yb1 O11 78.93(11) . 4_556 ?
O10 Yb1 O1S1 78.01(17) . . ?
O11 Yb1 O1S1 143.48(15) 4_556 . ?
O7B Yb1 O8B 58.9(9) . . ?
O10 Yb1 O8B 152.7(6) . . ?
O11 Yb1 O8B 77.7(7) 4_556 . ?
O7B Yb1 O3 75.7(6) . . ?
O10 Yb1 O3 125.15(10) . . ?
O11 Yb1 O3 83.33(10) 4_556 . ?
O1S1 Yb1 O3 87.24(15) . . ?
O8B Yb1 O3 65.5(6) . . ?
O7B Yb1 O1S2 50.6(6) . . ?
O10 Yb1 O1S2 100.3(3) . . ?
O11 Yb1 O1S2 158.5(2) 4_556 . ?
O8B Yb1 O1S2 106.6(7) . . ?
O3 Yb1 O1S2 79.7(2) . . ?
O7B Yb1 O4 116.2(5) . . ?
O10 Yb1 O4 71.90(9) . . ?
O11 Yb1 O4 77.71(10) 4_556 . ?
O1S1 Yb1 O4 68.40(15) . . ?
O8B Yb1 O4 116.1(6) . . ?
O3 Yb1 O4 53.66(9) . . ?
O1S2 Yb1 O4 81.7(2) . . ?
O10 Yb1 O7 150.5(2) . . ?
O11 Yb1 O7 126.76(19) 4_556 . ?
O1S1 Yb1 O7 84.7(2) . . ?
O3 Yb1 O7 77.01(18) . . ?
O4 Yb1 O7 123.21(17) . . ?
O7B Yb1 O1 94.2(5) . . ?
O10 Yb1 O1 84.46(10) . . ?
O11 Yb1 O1 79.10(10) 4_556 . ?
O1S1 Yb1 O1 125.94(14) . . ?
O8B Yb1 O1 77.5(6) . . ?
O3 Yb1 O1 141.65(9) . . ?
O1S2 Yb1 O1 122.3(2) . . ?
O4 Yb1 O1 149.51(10) . . ?
O7 Yb1 O1 86.69(17) . . ?
O10 Yb1 O8 146.09(15) . . ?
O11 Yb1 O8 76.06(16) 4_556 . ?
O1S1 Yb1 O8 134.5(2) . . ?
O3 Yb1 O8 74.14(15) . . ?
O4 Yb1 O8 123.45(16) . . ?
O7 Yb1 O8 51.1(2) . . ?
O1 Yb1 O8 68.66(15) . . ?
O7B Yb1 O2 73.9(6) . . ?
O10 Yb1 O2 77.29(12) . . ?
O11 Yb1 O2 126.59(10) 4_556 . ?
O1S1 Yb1 O2 74.61(13) . . ?
O8B Yb1 O2 106.0(7) . . ?
O3 Yb1 O2 147.90(11) . . ?
O1S2 Yb1 O2 73.2(2) . . ?
O4 Yb1 O2 135.62(10) . . ?
O7 Yb1 O2 75.2(2) . . ?
O1 Yb1 O2 51.64(10) . . ?
O8 Yb1 O2 99.86(17) . . ?
N1 O1 Yb1 98.19(19) . . ?
N2 O4 Yb1 94.8(2) . . ?
N2 O3 Yb1 95.8(2) . . ?
N1 O2 Yb1 94.5(2) . . ?
O6 N1 O2 122.6(4) . . ?
O6 N1 O1 121.7(3) . . ?
O2 N1 O1 115.7(3) . . ?
O6 N1 Yb1 177.6(3) . . ?
O2 N1 Yb1 59.71(19) . . ?
O1 N1 Yb1 56.00(16) . . ?
O5 N2 O4 121.9(4) . . ?
O5 N2 O3 122.6(4) . . ?
O4 N2 O3 115.5(3) . . ?
O5 N2 Yb1 174.5(3) . . ?
O4 N2 Yb1 58.36(17) . . ?
O3 N2 Yb1 57.27(17) . . ?
C1S2 O1S2 Yb1 127.0(13) . . ?
O1S2 C1S2 H1S4 109.5 . . ?
O1S2 C1S2 H1S5 109.5 . . ?
H1S4 C1S2 H1S5 109.5 . . ?
O1S2 C1S2 H1S6 109.5 . . ?
H1S4 C1S2 H1S6 109.5 . . ?
H1S5 C1S2 H1S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N4 O10 Yb1 53.8(6) . . . . ?
C3 N4 O10 Yb1 -129.8(4) . . . . ?
O10 N4 C1 C2 176.8(4) . . . . ?
C3 N4 C1 C2 0.5(6) . . . . ?
N4 C1 C2 C5 -2.7(6) . . . . ?
N4 C1 C2 C6 179.1(4) . . . . ?
N5 C8 C6 C7 0.0(5) . . . . ?
N5 C8 C6 C2 -179.4(3) . . . . ?
C10 C7 C6 C8 1.3(6) . . . . ?
C10 C7 C6 C2 -179.3(4) . . . . ?
C1 C2 C6 C8 -49.0(5) . . . . ?
C5 C2 C6 C8 132.9(4) . . . . ?
C1 C2 C6 C7 131.6(4) . . . . ?
C5 C2 C6 C7 -46.5(6) . . . . ?
C3 C4 C5 C2 -0.1(7) . . . . ?
C1 C2 C5 C4 2.5(6) . . . . ?
C6 C2 C5 C4 -179.3(4) . . . . ?
O10 N4 C3 C4 -174.4(4) . . . . ?
C1 N4 C3 C4 2.0(6) . . . . ?
C5 C4 C3 N4 -2.2(7) . . . . ?
C6 C8 N5 O11 178.3(3) . . . . ?
C6 C8 N5 C11 -1.8(5) . . . . ?
O11 N5 C11 C10 -177.9(3) . . . . ?
C8 N5 C11 C10 2.2(6) . . . . ?
N5 C11 C10 C7 -0.9(6) . . . . ?
C6 C7 C10 C11 -0.9(6) . . . . ?
C11 N5 O11 Yb1 77.1(4) . . . 4_546 ?
C8 N5 O11 Yb1 -103.0(3) . . . 4_546 ?
O9 N3 O8 Yb1 177.6(5) . . . . ?
O7 N3 O8 Yb1 -7.7(6) . . . . ?
O9 N3 O7 Yb1 -177.2(5) . . . . ?
O8 N3 O7 Yb1 8.1(6) . . . . ?
Yb1 O8B N3B O7B -3(2) . . . . ?
Yb1 O8B N3B O9B 170.4(16) . . . . ?
O9B N3B O7B Yb1 -169(2) . . . . ?
O8B N3B O7B Yb1 4(2) . . . . ?
Yb1 O2 N1 O6 179.3(3) . . . . ?
Yb1 O2 N1 O1 1.2(3) . . . . ?
Yb1 O1 N1 O6 -179.4(3) . . . . ?
Yb1 O1 N1 O2 -1.2(3) . . . . ?
Yb1 O4 N2 O5 -173.5(3) . . . . ?
Yb1 O4 N2 O3 4.5(3) . . . . ?
Yb1 O3 N2 O5 173.5(3) . . . . ?
Yb1 O3 N2 O4 -4.6(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.095

