# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

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

data_10
_database_code_depnum_ccdc_archive 'CCDC 1052304'
_audit_update_record             
;
2016-01-10 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 Er F3 N10 O5 S, 2(C F3 O3 S)'
_chemical_formula_sum            'C27 H34 Er F9 N10 O11 S3'
_chemical_formula_weight         1109.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9049(4)
_cell_length_b                   15.0238(4)
_cell_length_c                   27.3563(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.350(4)
_cell_angle_gamma                90
_cell_volume                     4408.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5812
_cell_measurement_theta_min      3.3020
_cell_measurement_theta_max      28.1440

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       ω-scan

_diffrn_reflns_number            18023
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.961
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9184
_reflns_number_gt                8353
_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       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0635P)²+58.0731P] 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         9184
_refine_ls_number_parameters     556
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 1.000 0.500 283 39 ' '
2 0.500 0.500 1.000 283 39 ' '
_platon_squeeze_details          
;
;

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
Er1 Er 0.09708(3) 0.17897(2) 0.15225(2) 0.01705(12) Uani 1 1 d . . . . .
N1A N -0.0764(6) 0.1844(5) 0.0778(3) 0.0274(14) Uani 1 1 d . . . . .
C2A C -0.1944(7) 0.1576(6) 0.0791(3) 0.0323(19) Uani 1 1 d . . . . .
C3A C -0.2882(9) 0.1599(9) 0.0366(4) 0.055(3) Uani 1 1 d . . . . .
H3A H -0.3705 0.1405 0.0380 0.066 Uiso 1 1 calc R U . . .
C4A C -0.2580(10) 0.1909(12) -0.0067(4) 0.080(5) Uani 1 1 d . . . . .
H4A H -0.3200 0.1930 -0.0360 0.096 Uiso 1 1 calc R U . . .
C5A C -0.1382(9) 0.2194(12) -0.0085(4) 0.071(4) Uani 1 1 d . . . . .
H5A H -0.1168 0.2410 -0.0385 0.085 Uiso 1 1 calc R U . . .
C6A C -0.0516(8) 0.2155(7) 0.0343(3) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.0304 0.2357 0.0333 0.046 Uiso 1 1 calc R U . . .
N7A N -0.2195(6) 0.1278(5) 0.1237(3) 0.0296(15) Uani 1 1 d . . . . .
C71A C -0.3404(9) 0.0953(9) 0.1300(5) 0.069(4) Uani 1 1 d . . . . .
H71A H -0.3320 0.0346 0.1434 0.104 Uiso 1 1 calc R U . . .
H71B H -0.3969 0.0950 0.0978 0.104 Uiso 1 1 calc R U . . .
H71C H -0.3743 0.1341 0.1531 0.104 Uiso 1 1 calc R U . . .
N8A N -0.1218(5) 0.1287(4) 0.1632(2) 0.0214(13) Uani 1 1 d . . . . .
C9A C -0.1396(7) 0.1038(5) 0.2062(3) 0.0261(16) Uani 1 1 d . . . . .
H9A H -0.2187 0.0845 0.2119 0.031 Uiso 1 1 calc R U . . .
C10A C -0.0306(7) 0.1071(5) 0.2455(3) 0.0211(15) Uani 1 1 d . . . . .
N11A N -0.0271(6) 0.0842(4) 0.2927(3) 0.0261(14) Uani 1 1 d . . . . .
C11A C -0.1332(8) 0.0546(6) 0.3145(4) 0.040(2) Uani 1 1 d . . . . .
H11A H -0.1961 0.1018 0.3112 0.060 Uiso 1 1 calc R U . . .
H11B H -0.1049 0.0409 0.3498 0.060 Uiso 1 1 calc R U . . .
H11C H -0.1697 0.0011 0.2972 0.060 Uiso 1 1 calc R U . . .
C12A C 0.0947(8) 0.0984(5) 0.3173(3) 0.0281(17) Uani 1 1 d . . . . .
H12A H 0.1263 0.0895 0.3517 0.034 Uiso 1 1 calc R U . . .
C13A C 0.1586(7) 0.1275(5) 0.2824(3) 0.0209(14) Uani 1 1 d . . . . .
H13A H 0.2450 0.1416 0.2883 0.025 Uiso 1 1 calc R U . . .
N14A N 0.0813(5) 0.1337(4) 0.2375(2) 0.0189(12) Uani 1 1 d . . . . .
N1B N 0.2799(6) 0.2561(4) 0.2043(2) 0.0205(12) Uani 1 1 d . . . . .
C2B C 0.3889(6) 0.2150(5) 0.2221(3) 0.0179(14) Uani 1 1 d . . . . .
C3B C 0.4947(7) 0.2599(5) 0.2472(3) 0.0276(17) Uani 1 1 d . . . . .
H3B H 0.5703 0.2289 0.2586 0.033 Uiso 1 1 calc R U . . .
C4B C 0.4858(8) 0.3499(5) 0.2548(3) 0.0293(18) Uani 1 1 d . . . . .
H4B H 0.5559 0.3823 0.2713 0.035 Uiso 1 1 calc R U . . .
C5B C 0.3722(7) 0.3936(5) 0.2377(3) 0.0242(16) Uani 1 1 d . . . . .
H5B H 0.3632 0.4555 0.2431 0.029 Uiso 1 1 calc R U . . .
C6B C 0.2759(7) 0.3444(5) 0.2135(3) 0.0226(15) Uani 1 1 d . . . . .
H6B H 0.1995 0.3744 0.2020 0.027 Uiso 1 1 calc R U . . .
N7B N 0.3935(5) 0.1238(4) 0.2146(2) 0.0210(13) Uani 1 1 d . . . . .
C71B C 0.4953(7) 0.0668(5) 0.2374(3) 0.0304(18) Uani 1 1 d . . . . .
H71D H 0.4632 0.0203 0.2569 0.046 Uiso 1 1 calc R U . . .
H71E H 0.5575 0.1025 0.2594 0.046 Uiso 1 1 calc R U . . .
H71F H 0.5340 0.0392 0.2115 0.046 Uiso 1 1 calc R U . . .
N8B N 0.2881(5) 0.0860(4) 0.1887(2) 0.0185(12) Uani 1 1 d . . . . .
C9B C 0.2854(7) 0.0020(5) 0.1805(3) 0.0217(15) Uani 1 1 d . . . . .
H9B H 0.3549 -0.0355 0.1917 0.026 Uiso 1 1 calc R U . . .
C10B C 0.1698(7) -0.0319(5) 0.1530(3) 0.0231(15) Uani 1 1 d . . . . .
N11B N 0.1443(6) -0.1174(4) 0.1405(3) 0.0287(15) Uani 1 1 d . . . . .
C11B C 0.2342(8) -0.1929(5) 0.1494(4) 0.034(2) Uani 1 1 d . . . . .
H11D H 0.3012 -0.1834 0.1305 0.050 Uiso 1 1 calc R U . . .
H11E H 0.1908 -0.2486 0.1388 0.050 Uiso 1 1 calc R U . . .
H11F H 0.2696 -0.1962 0.1849 0.050 Uiso 1 1 calc R U . . .
C12B C 0.0237(7) -0.1252(5) 0.1173(3) 0.0290(17) Uani 1 1 d . . . . .
H12B H -0.0192 -0.1777 0.1046 0.035 Uiso 1 1 calc R U . . .
C13B C -0.0222(7) -0.0401(6) 0.1165(3) 0.0314(19) Uani 1 1 d . . . . .
H13B H -0.1056 -0.0239 0.1029 0.038 Uiso 1 1 calc R U . . .
N14B N 0.0692(6) 0.0190(4) 0.1380(3) 0.0241(13) Uani 1 1 d . . . . .
S1C S 0.31463(19) 0.11560(16) 0.06761(8) 0.0327(5) Uani 1 1 d . . . . .
O11C O 0.4074(6) 0.1775(5) 0.0616(3) 0.0521(19) Uani 1 1 d . . . . .
O12C O 0.3569(7) 0.0285(5) 0.0851(3) 0.052(2) Uani 1 1 d . . . . .
O13C O 0.2120(5) 0.1518(4) 0.0897(2) 0.0260(12) Uani 1 1 d . . . . .
C1C C 0.2313(10) 0.0929(8) 0.0037(4) 0.047(3) Uani 1 1 d . . . . .
F11C F 0.1389(7) 0.0367(6) 0.0038(3) 0.078(2) Uani 1 1 d . . . . .
F12C F 0.1908(6) 0.1710(5) -0.0175(2) 0.0604(19) Uani 1 1 d . . . . .
F13C F 0.3115(7) 0.0574(6) -0.0228(2) 0.072(2) Uani 1 1 d . . . . .
O1D O -0.0113(5) 0.2978(3) 0.1841(2) 0.0228(11) Uani 1 1 d . . . . .
H1D H -0.0036 0.2974 0.2152 0.034 Uiso 1 1 d R U . . .
C1D C -0.1312(10) 0.3401(7) 0.1621(5) 0.052(3) Uani 1 1 d . . . . .
H1D1 H -0.1417 0.3383 0.1258 0.078 Uiso 1 1 calc R U . . .
H1D2 H -0.1314 0.4021 0.1732 0.078 Uiso 1 1 calc R U . . .
H1D3 H -0.2000 0.3079 0.1728 0.078 Uiso 1 1 calc R U . . .
O1E O 0.1237(6) 0.3194(4) 0.1110(2) 0.0303(12) Uani 1 1 d . . . . .
H1E H 0.0966 0.3605 0.1270 0.045 Uiso 1 1 d R U . . .
C1E C 0.2210(10) 0.3539(7) 0.0867(4) 0.044(2) Uani 1 1 d . . . . .
H1E1 H 0.2093 0.3313 0.0526 0.067 Uiso 1 1 calc R U . . .
H1E2 H 0.3024 0.3347 0.1049 0.067 Uiso 1 1 calc R U . . .
H1E3 H 0.2172 0.4191 0.0861 0.067 Uiso 1 1 calc R U . . .
S1F S 0.4527(4) 0.07136(19) 0.37547(11) 0.0639(9) Uani 1 1 d . . . . .
O11F O 0.3521(8) 0.0926(6) 0.4073(5) 0.087(3) Uani 1 1 d . . . . .
O12F O 0.4696(7) 0.1419(5) 0.3443(3) 0.0521(18) Uani 1 1 d . . . . .
O13F O 0.4400(5) -0.0124(4) 0.3545(2) 0.0319(13) Uani 1 1 d . U . . .
C1F C 0.5830(15) 0.0707(11) 0.4231(6) 0.082(4) Uani 1 1 d . . . . .
F11F F 0.6826(8) 0.0517(7) 0.3964(5) 0.118(4) Uani 1 1 d . . . . .
F12F F 0.5999(9) 0.1457(7) 0.4487(3) 0.103(3) Uani 1 1 d . . . . .
F13F F 0.5766(10) 0.0051(7) 0.4569(3) 0.106(3) Uani 1 1 d . . . . .
S1G S 0.85902(17) 0.33642(12) 0.29231(8) 0.0243(4) Uani 1 1 d . . . . .
O11G O 0.7909(5) 0.2588(4) 0.2726(2) 0.0324(13) Uani 1 1 d . . . . .
O12G O 0.9843(5) 0.3418(4) 0.2806(2) 0.0271(12) Uani 1 1 d . . . . .
O13G O 0.7906(5) 0.4190(4) 0.2863(2) 0.0312(13) Uani 1 1 d . . . . .
C1G C 0.8903(8) 0.3192(6) 0.3593(4) 0.037(2) Uani 1 1 d . . . . .
F11G F 0.9520(5) 0.2426(4) 0.3713(2) 0.0454(13) Uani 1 1 d . . . . .
F12G F 0.7828(6) 0.3131(5) 0.3769(2) 0.0548(16) Uani 1 1 d . . . . .
F13G F 0.9567(5) 0.3836(4) 0.3833(2) 0.0451(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O13C 2.332(5) . ?
Er1 O1D 2.391(5) . ?
Er1 O1E 2.435(6) . ?
Er1 N14B 2.446(6) . ?
Er1 N14A 2.464(6) . ?
Er1 N1B 2.514(6) . ?
Er1 N1A 2.521(7) . ?
Er1 N8B 2.557(6) . ?
Er1 N8A 2.572(6) . ?
N1A C6A 1.350(12) . ?
N1A C2A 1.355(11) . ?
C2A N7A 1.372(12) . ?
C2A C3A 1.404(12) . ?
C3A C4A 1.369(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.366(13) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N7A N8A 1.376(9) . ?
N7A C71A 1.445(11) . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
N8A C9A 1.280(10) . ?
C9A C10A 1.454(11) . ?
C9A H9A 0.9500 . ?
C10A N11A 1.330(10) . ?
C10A N14A 1.338(9) . ?
N11A C12A 1.394(10) . ?
N11A C11A 1.465(10) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.353(11) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.363(9) . ?
C13A H13A 0.9500 . ?
N1B C2B 1.351(9) . ?
N1B C6B 1.353(9) . ?
C2B N7B 1.388(9) . ?
C2B C3B 1.404(10) . ?
C3B C4B 1.373(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.406(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.355(10) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N7B N8B 1.360(8) . ?
N7B C71B 1.452(9) . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
N8B C9B 1.282(9) . ?
C9B C10B 1.440(10) . ?
C9B H9B 0.9500 . ?
C10B N14B 1.339(10) . ?
C10B N11B 1.345(10) . ?
N11B C12B 1.358(10) . ?
N11B C11B 1.490(10) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.371(11) . ?
C12B H12B 0.9500 . ?
C13B N14B 1.384(9) . ?
C13B H13B 0.9500 . ?
S1C O11C 1.405(8) . ?
S1C O12C 1.441(7) . ?
S1C O13C 1.468(5) . ?
S1C C1C 1.852(11) . ?
C1C F11C 1.315(14) . ?
C1C F12C 1.347(12) . ?
C1C F13C 1.341(11) . ?
O1D C1D 1.481(12) . ?
O1D H1D 0.8400 . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
O1E C1E 1.446(11) . ?
O1E H1E 0.8400 . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
S1F O13F 1.380(6) . ?
S1F O12F 1.393(8) . ?
S1F O11F 1.553(10) . ?
S1F C1F 1.747(15) . ?
C1F F12F 1.322(17) . ?
C1F F13F 1.361(18) . ?
C1F F11F 1.443(19) . ?
S1G O11G 1.434(6) . ?
S1G O13G 1.442(6) . ?
S1G O12G 1.460(5) . ?
S1G C1G 1.821(10) . ?
C1G F13G 1.312(11) . ?
C1G F11G 1.343(10) . ?
C1G F12G 1.349(10) . ?

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
O13C Er1 O1D 139.89(19) . . ?
O13C Er1 O1E 71.77(19) . . ?
O1D Er1 O1E 68.27(18) . . ?
O13C Er1 N14B 77.2(2) . . ?
O1D Er1 N14B 137.44(19) . . ?
O1E Er1 N14B 143.1(2) . . ?
O13C Er1 N14A 141.66(19) . . ?
O1D Er1 N14A 74.79(19) . . ?
O1E Er1 N14A 135.41(19) . . ?
N14B Er1 N14A 81.5(2) . . ?
O13C Er1 N1B 91.2(2) . . ?
O1D Er1 N1B 80.98(19) . . ?
O1E Er1 N1B 73.4(2) . . ?
N14B Er1 N1B 127.3(2) . . ?
N14A Er1 N1B 76.97(19) . . ?
O13C Er1 N1A 80.6(2) . . ?
O1D Er1 N1A 85.6(2) . . ?
O1E Er1 N1A 74.5(2) . . ?
N14B Er1 N1A 81.3(2) . . ?
N14A Er1 N1A 127.2(2) . . ?
N1B Er1 N1A 147.8(2) . . ?
O13C Er1 N8B 71.51(19) . . ?
O1D Er1 N8B 133.42(19) . . ?
O1E Er1 N8B 119.84(19) . . ?
N14B Er1 N8B 66.1(2) . . ?
N14A Er1 N8B 70.80(19) . . ?
N1B Er1 N8B 61.54(19) . . ?
N1A Er1 N8B 140.6(2) . . ?
O13C Er1 N8A 131.8(2) . . ?
O1D Er1 N8A 69.29(18) . . ?
O1E Er1 N8A 119.92(19) . . ?
N14B Er1 N8A 68.8(2) . . ?
N14A Er1 N8A 65.4(2) . . ?
N1B Er1 N8A 136.6(2) . . ?
N1A Er1 N8A 61.7(2) . . ?
N8B Er1 N8A 120.15(19) . . ?
C6A N1A C2A 117.9(7) . . ?
C6A N1A Er1 118.9(5) . . ?
C2A N1A Er1 123.1(6) . . ?
N1A C2A N7A 117.6(7) . . ?
N1A C2A C3A 121.6(9) . . ?
N7A C2A C3A 120.7(8) . . ?
C4A C3A C2A 118.2(9) . . ?
C4A C3A H3A 120.9 . . ?
C2A C3A H3A 120.9 . . ?
C3A C4A C5A 120.7(9) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 118.0(11) . . ?
C6A C5A H5A 121.0 . . ?
C4A C5A H5A 121.0 . . ?
N1A C6A C5A 123.6(9) . . ?
N1A C6A H6A 118.2 . . ?
C5A C6A H6A 118.2 . . ?
C2A N7A N8A 116.5(6) . . ?
C2A N7A C71A 123.3(7) . . ?
N8A N7A C71A 120.2(7) . . ?
N7A C71A H71A 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
N7A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C9A N8A N7A 119.7(6) . . ?
C9A N8A Er1 119.3(5) . . ?
N7A N8A Er1 121.0(5) . . ?
N8A C9A C10A 115.5(6) . . ?
N8A C9A H9A 122.3 . . ?
C10A C9A H9A 122.3 . . ?
N11A C10A N14A 111.6(7) . . ?
N11A C10A C9A 125.9(7) . . ?
N14A C10A C9A 122.5(7) . . ?
C10A N11A C12A 106.8(6) . . ?
C10A N11A C11A 126.0(7) . . ?
C12A N11A C11A 127.1(7) . . ?
N11A C11A H11A 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N11A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A N11A 105.9(7) . . ?
C13A C12A H12A 127.0 . . ?
N11A C12A H12A 127.0 . . ?
C12A C13A N14A 110.2(7) . . ?
C12A C13A H13A 124.9 . . ?
N14A C13A H13A 124.9 . . ?
C10A N14A C13A 105.5(6) . . ?
C10A N14A Er1 117.2(5) . . ?
C13A N14A Er1 137.3(5) . . ?
C2B N1B C6B 115.8(6) . . ?
C2B N1B Er1 123.5(5) . . ?
C6B N1B Er1 120.6(5) . . ?
N1B C2B N7B 116.7(6) . . ?
N1B C2B C3B 123.3(7) . . ?
N7B C2B C3B 120.0(6) . . ?
C4B C3B C2B 118.2(7) . . ?
C4B C3B H3B 120.9 . . ?
C2B C3B H3B 120.9 . . ?
C3B C4B C5B 119.4(7) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C6B C5B C4B 117.8(7) . . ?
C6B C5B H5B 121.1 . . ?
C4B C5B H5B 121.1 . . ?
N1B C6B C5B 125.3(7) . . ?
N1B C6B H6B 117.3 . . ?
C5B C6B H6B 117.3 . . ?
N8B N7B C2B 116.1(6) . . ?
N8B N7B C71B 119.2(6) . . ?
C2B N7B C71B 124.2(6) . . ?
N7B C71B H71D 109.5 . . ?
N7B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
N7B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C9B N8B N7B 119.6(6) . . ?
C9B N8B Er1 118.5(5) . . ?
N7B N8B Er1 121.8(4) . . ?
N8B C9B C10B 115.5(7) . . ?
N8B C9B H9B 122.2 . . ?
C10B C9B H9B 122.2 . . ?
N14B C10B N11B 110.3(6) . . ?
N14B C10B C9B 123.4(7) . . ?
N11B C10B C9B 126.3(7) . . ?
C10B N11B C12B 109.8(6) . . ?
C10B N11B C11B 125.8(7) . . ?
C12B N11B C11B 124.4(6) . . ?
N11B C11B H11D 109.5 . . ?
N11B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N11B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N11B C12B C13B 104.3(6) . . ?
N11B C12B H12B 127.8 . . ?
C13B C12B H12B 127.8 . . ?
C12B C13B N14B 111.0(6) . . ?
C12B C13B H13B 124.5 . . ?
N14B C13B H13B 124.5 . . ?
C10B N14B C13B 104.5(6) . . ?
C10B N14B Er1 116.1(5) . . ?
C13B N14B Er1 139.3(5) . . ?
O11C S1C O12C 116.5(5) . . ?
O11C S1C O13C 114.9(4) . . ?
O12C S1C O13C 115.0(4) . . ?
O11C S1C C1C 104.7(5) . . ?
O12C S1C C1C 102.7(5) . . ?
O13C S1C C1C 100.1(4) . . ?
S1C O13C Er1 156.4(3) . . ?
F11C C1C F12C 111.6(9) . . ?
F11C C1C F13C 108.7(10) . . ?
F12C C1C F13C 108.1(8) . . ?
F11C C1C S1C 111.2(7) . . ?
F12C C1C S1C 108.2(8) . . ?
F13C C1C S1C 109.0(7) . . ?
C1D O1D Er1 129.1(6) . . ?
C1D O1D H1D 109.6 . . ?
Er1 O1D H1D 113.4 . . ?
O1D C1D H1D1 109.5 . . ?
O1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
O1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C1E O1E Er1 133.0(5) . . ?
C1E O1E H1E 109.4 . . ?
Er1 O1E H1E 108.3 . . ?
O1E C1E H1E1 109.5 . . ?
O1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
O1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
O13F S1F O12F 117.0(5) . . ?
O13F S1F O11F 113.1(5) . . ?
O12F S1F O11F 111.8(5) . . ?
O13F S1F C1F 108.2(6) . . ?
O12F S1F C1F 106.4(7) . . ?
O11F S1F C1F 98.3(8) . . ?
F12F C1F F13F 106.1(13) . . ?
F12F C1F F11F 113.0(13) . . ?
F13F C1F F11F 109.6(14) . . ?
F12F C1F S1F 114.0(12) . . ?
F13F C1F S1F 112.1(11) . . ?
F11F C1F S1F 102.0(10) . . ?
O11G S1G O13G 115.7(3) . . ?
O11G S1G O12G 113.9(3) . . ?
O13G S1G O12G 114.4(3) . . ?
O11G S1G C1G 104.6(4) . . ?
O13G S1G C1G 103.7(4) . . ?
O12G S1G C1G 102.4(4) . . ?
F13G C1G F11G 107.6(7) . . ?
F13G C1G F12G 107.9(7) . . ?
F11G C1G F12G 106.4(8) . . ?
F13G C1G S1G 112.7(7) . . ?
F11G C1G S1G 111.3(6) . . ?
F12G C1G S1G 110.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N1A C2A N7A -178.6(8) . . . . ?
Er1 N1A C2A N7A 1.2(11) . . . . ?
C6A N1A C2A C3A 1.4(13) . . . . ?
Er1 N1A C2A C3A -178.8(8) . . . . ?
N1A C2A C3A C4A -0.6(17) . . . . ?
N7A C2A C3A C4A 179.4(12) . . . . ?
C2A C3A C4A C5A 0(2) . . . . ?
C3A C4A C5A C6A 0(2) . . . . ?
C2A N1A C6A C5A -1.6(16) . . . . ?
Er1 N1A C6A C5A 178.6(10) . . . . ?
C4A C5A C6A N1A 1(2) . . . . ?
N1A C2A N7A N8A 0.5(11) . . . . ?
C3A C2A N7A N8A -179.5(9) . . . . ?
N1A C2A N7A C71A -178.4(10) . . . . ?
C3A C2A N7A C71A 1.6(15) . . . . ?
C2A N7A N8A C9A 178.4(7) . . . . ?
C71A N7A N8A C9A -2.7(12) . . . . ?
C2A N7A N8A Er1 -2.0(9) . . . . ?
C71A N7A N8A Er1 176.9(8) . . . . ?
N7A N8A C9A C10A 180.0(6) . . . . ?
Er1 N8A C9A C10A 0.3(9) . . . . ?
N8A C9A C10A N11A -179.7(7) . . . . ?
N8A C9A C10A N14A -0.5(10) . . . . ?
N14A C10A N11A C12A 1.3(8) . . . . ?
C9A C10A N11A C12A -179.5(7) . . . . ?
N14A C10A N11A C11A 178.1(7) . . . . ?
C9A C10A N11A C11A -2.7(12) . . . . ?
C10A N11A C12A C13A -1.6(8) . . . . ?
C11A N11A C12A C13A -178.3(7) . . . . ?
N11A C12A C13A N14A 1.3(8) . . . . ?
N11A C10A N14A C13A -0.5(8) . . . . ?
C9A C10A N14A C13A -179.7(7) . . . . ?
N11A C10A N14A Er1 179.7(5) . . . . ?
C9A C10A N14A Er1 0.4(9) . . . . ?
C12A C13A N14A C10A -0.6(8) . . . . ?
C12A C13A N14A Er1 179.2(5) . . . . ?
C6B N1B C2B N7B 177.8(6) . . . . ?
Er1 N1B C2B N7B -6.0(9) . . . . ?
C6B N1B C2B C3B -2.3(11) . . . . ?
Er1 N1B C2B C3B 173.9(6) . . . . ?
N1B C2B C3B C4B 1.3(12) . . . . ?
N7B C2B C3B C4B -178.8(7) . . . . ?
C2B C3B C4B C5B 0.6(12) . . . . ?
C3B C4B C5B C6B -1.2(12) . . . . ?
C2B N1B C6B C5B 1.6(11) . . . . ?
Er1 N1B C6B C5B -174.7(6) . . . . ?
C4B C5B C6B N1B 0.1(12) . . . . ?
N1B C2B N7B N8B 1.8(9) . . . . ?
C3B C2B N7B N8B -178.1(7) . . . . ?
N1B C2B N7B C71B -170.2(7) . . . . ?
C3B C2B N7B C71B 9.9(11) . . . . ?
C2B N7B N8B C9B -179.7(7) . . . . ?
C71B N7B N8B C9B -7.3(10) . . . . ?
C2B N7B N8B Er1 3.1(8) . . . . ?
C71B N7B N8B Er1 175.5(5) . . . . ?
N7B N8B C9B C10B 179.8(6) . . . . ?
Er1 N8B C9B C10B -2.9(9) . . . . ?
N8B C9B C10B N14B -2.2(11) . . . . ?
N8B C9B C10B N11B -179.1(8) . . . . ?
N14B C10B N11B C12B -1.0(10) . . . . ?
C9B C10B N11B C12B 176.3(8) . . . . ?
N14B C10B N11B C11B 177.9(8) . . . . ?
C9B C10B N11B C11B -4.8(14) . . . . ?
C10B N11B C12B C13B 0.0(10) . . . . ?
C11B N11B C12B C13B -178.9(8) . . . . ?
N11B C12B C13B N14B 0.9(10) . . . . ?
N11B C10B N14B C13B 1.5(9) . . . . ?
C9B C10B N14B C13B -175.8(8) . . . . ?
N11B C10B N14B Er1 -176.4(5) . . . . ?
C9B C10B N14B Er1 6.2(10) . . . . ?
C12B C13B N14B C10B -1.5(10) . . . . ?
C12B C13B N14B Er1 175.6(6) . . . . ?
O11C S1C O13C Er1 -102.2(10) . . . . ?
O12C S1C O13C Er1 37.1(11) . . . . ?
C1C S1C O13C Er1 146.3(9) . . . . ?
O11C S1C C1C F11C -178.6(7) . . . . ?
O12C S1C C1C F11C 59.3(8) . . . . ?
O13C S1C C1C F11C -59.3(8) . . . . ?
O11C S1C C1C F12C -55.7(8) . . . . ?
O12C S1C C1C F12C -177.8(7) . . . . ?
O13C S1C C1C F12C 63.6(7) . . . . ?
O11C S1C C1C F13C 61.6(9) . . . . ?
O12C S1C C1C F13C -60.5(9) . . . . ?
O13C S1C C1C F13C -179.2(8) . . . . ?
O13F S1F C1F F12F -175.3(11) . . . . ?
O12F S1F C1F F12F 58.2(14) . . . . ?
O11F S1F C1F F12F -57.5(14) . . . . ?
O13F S1F C1F F13F -54.6(13) . . . . ?
O12F S1F C1F F13F 178.9(11) . . . . ?
O11F S1F C1F F13F 63.2(12) . . . . ?
O13F S1F C1F F11F 62.6(11) . . . . ?
O12F S1F C1F F11F -64.0(11) . . . . ?
O11F S1F C1F F11F -179.6(9) . . . . ?
O11G S1G C1G F13G 177.8(6) . . . . ?
O13G S1G C1G F13G -60.5(7) . . . . ?
O12G S1G C1G F13G 58.7(7) . . . . ?
O11G S1G C1G F11G 56.8(7) . . . . ?
O13G S1G C1G F11G 178.5(6) . . . . ?
O12G S1G C1G F11G -62.3(7) . . . . ?
O11G S1G C1G F12G -61.3(7) . . . . ?
O13G S1G C1G F12G 60.4(7) . . . . ?
O12G S1G C1G F12G 179.6(6) . . . . ?

_refine_diff_density_max         5.671
_refine_diff_density_min         -3.189
_refine_diff_density_rms         0.197



####################################################################### 
# 
# 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_23
_database_code_depnum_ccdc_archive 'CCDC 1435586'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 N8 O10 Yb, C2 H4 N'
_chemical_formula_sum            'C14 H20 N9 O10 Yb'
_chemical_formula_weight         647.43

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

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

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

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

_cell_length_a                   8.1752(5)
_cell_length_b                   11.5352(9)
_cell_length_c                   13.1045(10)
_cell_angle_alpha                66.989(7)
_cell_angle_beta                 72.978(6)
_cell_angle_gamma                85.535(5)
_cell_volume                     1086.69(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    246
_cell_measurement_theta_min      3.5590
_cell_measurement_theta_max      27.2570

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.376
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            4347
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.299
_diffrn_reflns_theta_max         28.158
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4347
_reflns_number_gt                3960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)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         4347
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_restrained_S_all      1.390
_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
Yb1 Yb 0.56520(3) 0.64456(3) 0.74683(2) 0.01111(16) Uani 1 1 d . . . . .
N1A N 0.3537(7) 0.5595(6) 0.6910(6) 0.0124(13) Uani 1 1 d . . . . .
C2A C 0.2214(10) 0.4830(7) 0.7709(7) 0.0161(16) Uani 1 1 d . . . . .
H2A H 0.2157 0.4574 0.8502 0.019 Uiso 1 1 calc R U . . .
C3A C 0.0942(10) 0.4397(8) 0.7441(7) 0.0177(16) Uani 1 1 d . . . . .
H3A H 0.0012 0.3876 0.8033 0.021 Uiso 1 1 calc R U . . .
C4A C 0.1051(10) 0.4746(7) 0.6271(7) 0.0164(16) Uani 1 1 d . . . . .
H4A H 0.0198 0.4451 0.6060 0.020 Uiso 1 1 calc R U . . .
C5A C 0.2380(10) 0.5507(8) 0.5440(7) 0.0168(16) Uani 1 1 d . . . . .
H5A H 0.2483 0.5737 0.4644 0.020 Uiso 1 1 calc R U . . .
C6A C 0.3613(9) 0.5952(7) 0.5787(7) 0.0117(15) Uani 1 1 d . . . . .
N7A N 0.4957(8) 0.6743(6) 0.4973(6) 0.0146(13) Uani 1 1 d . . . . .
C71A C 0.5109(10) 0.7321(8) 0.3740(7) 0.0179(16) Uani 1 1 d . . . . .
H71C H 0.6009 0.6919 0.3326 0.027 Uiso 1 1 calc R U . . .
H71B H 0.5404 0.8223 0.3450 0.027 Uiso 1 1 calc R U . . .
H71A H 0.4017 0.7211 0.3614 0.027 Uiso 1 1 calc R U . . .
N8A N 0.6204(8) 0.6992(7) 0.5361(6) 0.0140(14) Uani 1 1 d . . . . .
C9A C 0.7591(10) 0.7609(7) 0.4656(7) 0.0148(15) Uani 1 1 d . . . . .
H9A H 0.7825 0.7903 0.3839 0.018 Uiso 1 1 calc R U . . .
C10A C 0.8762(9) 0.7819(7) 0.5207(7) 0.0125(15) Uani 1 1 d . . . . .
N11A N 1.0297(8) 0.8482(6) 0.4634(6) 0.0139(13) Uani 1 1 d . . . . .
C11A C 1.1020(10) 0.9120(8) 0.3388(7) 0.0198(17) Uani 1 1 d . . . . .
H11C H 1.1341 0.8492 0.3040 0.030 Uiso 1 1 calc R U . . .
H11B H 1.2036 0.9633 0.3225 0.030 Uiso 1 1 calc R U . . .
H11A H 1.0167 0.9664 0.3060 0.030 Uiso 1 1 calc R U . . .
C12A C 1.1001(10) 0.8445(7) 0.5473(7) 0.0168(16) Uani 1 1 d . . . . .
H12A H 1.2070 0.8822 0.5352 0.020 Uiso 1 1 calc R U . . .
C13A C 0.9891(10) 0.7770(8) 0.6508(7) 0.0173(16) Uani 1 1 d . . . . .
H13A H 1.0058 0.7593 0.7241 0.021 Uiso 1 1 calc R U . . .
N14A N 0.8484(7) 0.7379(6) 0.6336(6) 0.0131(13) Uani 1 1 d . . . . .
N1B N 0.6323(8) 0.3843(6) 0.8038(6) 0.0165(14) Uani 1 1 d . . . . .
O11B O 0.5286(7) 0.4224(5) 0.8759(5) 0.0170(12) Uani 1 1 d . . . . .
O12B O 0.7072(7) 0.4704(5) 0.7065(5) 0.0172(11) Uani 1 1 d . . . . .
O13B O 0.6582(8) 0.2735(6) 0.8246(6) 0.0258(14) Uani 1 1 d . . . . .
N1C N 0.7034(8) 0.7157(7) 0.8911(6) 0.0173(14) Uani 1 1 d . . . . .
O11C O 0.6150(7) 0.7895(5) 0.8314(5) 0.0169(11) Uani 1 1 d . . . . .
O12C O 0.7155(7) 0.6046(5) 0.8871(5) 0.0169(11) Uani 1 1 d . . . . .
O13C O 0.7742(8) 0.7430(6) 0.9486(6) 0.0278(14) Uani 1 1 d . . . . .
N1D N 0.4261(9) 0.9224(6) 0.6580(6) 0.0179(14) Uani 1 1 d . . . . .
O11D O 0.3023(9) 0.9831(6) 0.6853(8) 0.043(2) Uani 1 1 d . . . . .
O12D O 0.3955(7) 0.8042(5) 0.6848(5) 0.0192(12) Uani 1 1 d . . . . .
O13D O 0.5704(8) 0.9676(7) 0.6088(6) 0.0317(15) Uani 1 1 d . . . . .
O1E O 0.3327(6) 0.6096(5) 0.9106(5) 0.0152(11) Uani 1 1 d . . . . .
H1E H 0.3213 0.5256 0.9664 0.018 Uiso 1 1 calc R U . . .
C1E C 0.2039(12) 0.6900(9) 0.9433(8) 0.030(2) Uani 1 1 d . . . . .
H1E3 H 0.1983 0.7640 0.8745 0.046 Uiso 1 1 calc R U . . .
H1E2 H 0.2324 0.7173 0.9984 0.046 Uiso 1 1 calc R U . . .
H1E1 H 0.0927 0.6438 0.9796 0.046 Uiso 1 1 calc R U . . .
N1F N 0.0782(12) 0.1318(9) 0.8518(8) 0.042(2) Uani 1 1 d . . . . .
C2F C 0.1814(13) 0.0834(9) 0.8951(8) 0.030(2) Uani 1 1 d . . . . .
C3F C 0.3138(14) 0.0218(11) 0.9497(11) 0.041(3) Uani 1 1 d . . . . .
H3F3 H 0.3878 -0.0225 0.9042 0.061 Uiso 1 1 calc R U . . .
H3F2 H 0.2601 -0.0388 1.0282 0.061 Uiso 1 1 calc R U . . .
H3F1 H 0.3824 0.0853 0.9533 0.061 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
Yb1 O12D 2.251(5) . ?
Yb1 O1E 2.331(5) . ?
Yb1 O12C 2.381(5) . ?
Yb1 O12B 2.402(5) . ?
Yb1 N14A 2.419(6) . ?
Yb1 O11B 2.440(6) . ?
Yb1 O11C 2.451(5) . ?
Yb1 N1A 2.461(6) . ?
Yb1 N8A 2.486(7) . ?
Yb1 N1B 2.846(7) . ?
Yb1 N1C 2.851(7) . ?
N1A C2A 1.344(10) . ?
N1A C6A 1.348(10) . ?
C2A C3A 1.373(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.401(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.359(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.420(10) . ?
C5A H5A 0.9500 . ?
C6A N7A 1.373(10) . ?
N7A N8A 1.358(9) . ?
N7A C71A 1.458(10) . ?
C71A H71C 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71A 0.9800 . ?
N8A C9A 1.282(11) . ?
C9A C10A 1.440(10) . ?
C9A H9A 0.9500 . ?
C10A N14A 1.317(10) . ?
C10A N11A 1.369(10) . ?
N11A C12A 1.368(10) . ?
N11A C11A 1.457(11) . ?
C11A H11C 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11A 0.9800 . ?
C12A C13A 1.354(11) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.374(9) . ?
C13A H13A 0.9500 . ?
N1B O13B 1.213(9) . ?
N1B O11B 1.266(8) . ?
N1B O12B 1.278(9) . ?
N1C O13C 1.214(9) . ?
N1C O11C 1.254(9) . ?
N1C O12C 1.298(9) . ?
N1D O13D 1.211(9) . ?
N1D O11D 1.231(9) . ?
N1D O12D 1.294(8) . ?
O1E C1E 1.431(10) . ?
O1E H1E 0.9500 . ?
C1E H1E3 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E1 0.9800 . ?
N1F C2F 1.142(13) . ?
C2F C3F 1.457(14) . ?
C3F H3F3 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F1 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
O12D Yb1 O1E 77.1(2) . . ?
O12D Yb1 O12C 129.25(19) . . ?
O1E Yb1 O12C 80.70(18) . . ?
O12D Yb1 O12B 142.7(2) . . ?
O1E Yb1 O12B 120.58(19) . . ?
O12C Yb1 O12B 87.65(18) . . ?
O12D Yb1 N14A 102.4(2) . . ?
O1E Yb1 N14A 149.0(2) . . ?
O12C Yb1 N14A 76.0(2) . . ?
O12B Yb1 N14A 78.8(2) . . ?
O12D Yb1 O11B 137.2(2) . . ?
O1E Yb1 O11B 68.61(18) . . ?
O12C Yb1 O11B 69.96(18) . . ?
O12B Yb1 O11B 52.79(18) . . ?
N14A Yb1 O11B 120.26(19) . . ?
O12D Yb1 O11C 77.33(18) . . ?
O1E Yb1 O11C 74.40(19) . . ?
O12C Yb1 O11C 52.80(18) . . ?
O12B Yb1 O11C 136.72(18) . . ?
N14A Yb1 O11C 75.3(2) . . ?
O11B Yb1 O11C 115.27(18) . . ?
O12D Yb1 N1A 73.9(2) . . ?
O1E Yb1 N1A 80.7(2) . . ?
O12C Yb1 N1A 145.2(2) . . ?
O12B Yb1 N1A 77.00(19) . . ?
N14A Yb1 N1A 129.4(2) . . ?
O11B Yb1 N1A 75.98(19) . . ?
O11C Yb1 N1A 145.38(19) . . ?
O12D Yb1 N8A 73.4(2) . . ?
O1E Yb1 N8A 138.8(2) . . ?
O12C Yb1 N8A 140.5(2) . . ?
O12B Yb1 N8A 73.1(2) . . ?
N14A Yb1 N8A 66.7(2) . . ?
O11B Yb1 N8A 118.3(2) . . ?
O11C Yb1 N8A 124.6(2) . . ?
N1A Yb1 N8A 64.0(2) . . ?
O12D Yb1 N1B 148.01(19) . . ?
O1E Yb1 N1B 94.4(2) . . ?
O12C Yb1 N1B 78.11(18) . . ?
O12B Yb1 N1B 26.5(2) . . ?
N14A Yb1 N1B 100.4(2) . . ?
O11B Yb1 N1B 26.30(19) . . ?
O11C Yb1 N1B 130.59(18) . . ?
N1A Yb1 N1B 74.33(19) . . ?
N8A Yb1 N1B 95.7(2) . . ?
O12D Yb1 N1C 103.12(19) . . ?
O1E Yb1 N1C 77.22(19) . . ?
O12C Yb1 N1C 26.86(19) . . ?
O12B Yb1 N1C 112.54(19) . . ?
N14A Yb1 N1C 72.7(2) . . ?
O11B Yb1 N1C 93.66(19) . . ?
O11C Yb1 N1C 25.99(19) . . ?
N1A Yb1 N1C 157.8(2) . . ?
N8A Yb1 N1C 137.1(2) . . ?
N1B Yb1 N1C 104.93(19) . . ?
C2A N1A C6A 118.0(6) . . ?
C2A N1A Yb1 121.4(5) . . ?
C6A N1A Yb1 120.5(5) . . ?
N1A C2A C3A 123.5(7) . . ?
N1A C2A H2A 118.2 . . ?
C3A C2A H2A 118.2 . . ?
C2A C3A C4A 118.3(7) . . ?
C2A C3A H3A 120.9 . . ?
C4A C3A H3A 120.9 . . ?
C5A C4A C3A 119.8(7) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4A C5A C6A 118.7(7) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
N1A C6A N7A 117.8(6) . . ?
N1A C6A C5A 121.7(7) . . ?
N7A C6A C5A 120.4(7) . . ?
N8A N7A C6A 116.9(6) . . ?
N8A N7A C71A 119.0(6) . . ?
C6A N7A C71A 124.1(6) . . ?
N7A C71A H71C 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71C C71A H71B 109.5 . . ?
N7A C71A H71A 109.5 . . ?
H71C C71A H71A 109.5 . . ?
H71B C71A H71A 109.5 . . ?
C9A N8A N7A 121.2(7) . . ?
C9A N8A Yb1 119.3(5) . . ?
N7A N8A Yb1 119.2(5) . . ?
N8A C9A C10A 114.3(7) . . ?
N8A C9A H9A 122.9 . . ?
C10A C9A H9A 122.9 . . ?
N14A C10A N11A 111.5(6) . . ?
N14A C10A C9A 123.6(7) . . ?
N11A C10A C9A 124.9(7) . . ?
C10A N11A C12A 106.0(7) . . ?
C10A N11A C11A 127.1(6) . . ?
C12A N11A C11A 127.0(7) . . ?
N11A C11A H11C 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11C C11A H11B 109.5 . . ?
N11A C11A H11A 109.5 . . ?
H11C C11A H11A 109.5 . . ?
H11B C11A H11A 109.5 . . ?
C13A C12A N11A 107.2(7) . . ?
C13A C12A H12A 126.4 . . ?
N11A C12A H12A 126.4 . . ?
C12A C13A N14A 109.6(7) . . ?
C12A C13A H13A 125.2 . . ?
N14A C13A H13A 125.2 . . ?
C10A N14A C13A 105.7(6) . . ?
C10A N14A Yb1 115.2(5) . . ?
C13A N14A Yb1 138.2(5) . . ?
O13B N1B O11B 122.5(7) . . ?
O13B N1B O12B 121.9(7) . . ?
O11B N1B O12B 115.6(6) . . ?
O13B N1B Yb1 177.4(5) . . ?
O11B N1B Yb1 58.6(4) . . ?
O12B N1B Yb1 57.0(3) . . ?
N1B O11B Yb1 95.1(4) . . ?
N1B O12B Yb1 96.5(4) . . ?
O13C N1C O11C 124.2(7) . . ?
O13C N1C O12C 121.0(7) . . ?
O11C N1C O12C 114.7(6) . . ?
O13C N1C Yb1 175.0(5) . . ?
O11C N1C Yb1 58.9(4) . . ?
O12C N1C Yb1 56.0(4) . . ?
N1C O11C Yb1 95.1(4) . . ?
N1C O12C Yb1 97.2(4) . . ?
O13D N1D O11D 123.6(7) . . ?
O13D N1D O12D 120.0(7) . . ?
O11D N1D O12D 116.4(7) . . ?
N1D O12D Yb1 126.6(4) . . ?
C1E O1E Yb1 132.5(5) . . ?
C1E O1E H1E 113.7 . . ?
Yb1 O1E H1E 113.7 . . ?
O1E C1E H1E3 109.5 . . ?
O1E C1E H1E2 109.5 . . ?
H1E3 C1E H1E2 109.5 . . ?
O1E C1E H1E1 109.5 . . ?
H1E3 C1E H1E1 109.5 . . ?
H1E2 C1E H1E1 109.5 . . ?
N1F C2F C3F 179.6(12) . . ?
C2F C3F H3F3 109.5 . . ?
C2F C3F H3F2 109.5 . . ?
H3F3 C3F H3F2 109.5 . . ?
C2F C3F H3F1 109.5 . . ?
H3F3 C3F H3F1 109.5 . . ?
H3F2 C3F H3F1 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
C6A N1A C2A C3A -0.1(10) . . . . ?
Yb1 N1A C2A C3A 175.6(6) . . . . ?
N1A C2A C3A C4A 1.7(11) . . . . ?
C2A C3A C4A C5A -0.9(11) . . . . ?
C3A C4A C5A C6A -1.3(11) . . . . ?
C2A N1A C6A N7A 179.4(6) . . . . ?
Yb1 N1A C6A N7A 3.7(8) . . . . ?
C2A N1A C6A C5A -2.3(10) . . . . ?
Yb1 N1A C6A C5A -178.0(5) . . . . ?
C4A C5A C6A N1A 3.0(11) . . . . ?
C4A C5A C6A N7A -178.8(7) . . . . ?
N1A C6A N7A N8A 6.9(9) . . . . ?
C5A C6A N7A N8A -171.4(6) . . . . ?
N1A C6A N7A C71A -172.8(7) . . . . ?
C5A C6A N7A C71A 8.9(10) . . . . ?
C6A N7A N8A C9A 172.6(7) . . . . ?
C71A N7A N8A C9A -7.7(10) . . . . ?
C6A N7A N8A Yb1 -14.2(8) . . . . ?
C71A N7A N8A Yb1 165.6(5) . . . . ?
N7A N8A C9A C10A 178.6(6) . . . . ?
Yb1 N8A C9A C10A 5.3(8) . . . . ?
N8A C9A C10A N14A 2.5(10) . . . . ?
N8A C9A C10A N11A -178.1(7) . . . . ?
N14A C10A N11A C12A -0.1(8) . . . . ?
C9A C10A N11A C12A -179.5(7) . . . . ?
N14A C10A N11A C11A -178.9(7) . . . . ?
C9A C10A N11A C11A 1.6(11) . . . . ?
C10A N11A C12A C13A 0.1(8) . . . . ?
C11A N11A C12A C13A 179.0(7) . . . . ?
N11A C12A C13A N14A -0.1(9) . . . . ?
N11A C10A N14A C13A 0.0(8) . . . . ?
C9A C10A N14A C13A 179.4(7) . . . . ?
N11A C10A N14A Yb1 171.6(4) . . . . ?
C9A C10A N14A Yb1 -9.0(9) . . . . ?
C12A C13A N14A C10A 0.1(8) . . . . ?
C12A C13A N14A Yb1 -168.4(5) . . . . ?
O13B N1B O11B Yb1 -177.2(6) . . . . ?
O12B N1B O11B Yb1 2.1(6) . . . . ?
O13B N1B O12B Yb1 177.2(6) . . . . ?
O11B N1B O12B Yb1 -2.1(6) . . . . ?
O13C N1C O11C Yb1 175.3(7) . . . . ?
O12C N1C O11C Yb1 -4.4(7) . . . . ?
O13C N1C O12C Yb1 -175.2(6) . . . . ?
O11C N1C O12C Yb1 4.5(7) . . . . ?
O13D N1D O12D Yb1 37.7(10) . . . . ?
O11D N1D O12D Yb1 -142.3(6) . . . . ?

_refine_diff_density_max         3.268
_refine_diff_density_min         -5.074
_refine_diff_density_rms         0.385

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 1435585'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H15 Er N8 O10'
_chemical_formula_sum            'C11 H15 Er N8 O10'
_chemical_formula_weight         586.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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                   8.3705(7)
_cell_length_b                   9.3039(7)
_cell_length_c                   12.7182(9)
_cell_angle_alpha                102.222(6)
_cell_angle_beta                 103.692(7)
_cell_angle_gamma                102.763(6)
_cell_volume                     901.39(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    2892
_cell_measurement_theta_min      3.2620
_cell_measurement_theta_max      27.0350

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    4.730
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.49757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            3145
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.263
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3145
_reflns_number_gt                2826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+2.8494P] 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         3145
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_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
Er1 Er 0.64794(5) 0.26890(5) 0.69741(4) 0.0226(2) Uani 1 1 d . . . . .
N1A N 0.4752(10) 0.3752(10) 0.8063(7) 0.0214(17) Uani 1 1 d . . . . .
C2A C 0.3345(13) 0.2787(14) 0.8157(8) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.3137 0.1715 0.7853 0.036 Uiso 1 1 calc R U . . .
C3A C 0.2227(13) 0.3265(13) 0.8657(9) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.1273 0.2549 0.8717 0.036 Uiso 1 1 calc R U . . .
C4A C 0.2513(14) 0.4839(13) 0.9084(9) 0.031(2) Uani 1 1 d . . . . .
H4A H 0.1737 0.5212 0.9426 0.037 Uiso 1 1 calc R U . . .
C5A C 0.3921(13) 0.5847(13) 0.9007(9) 0.028(2) Uani 1 1 d . . . . .
H5A H 0.4128 0.6922 0.9291 0.033 Uiso 1 1 calc R U . . .
C6A C 0.5027(13) 0.5275(11) 0.8511(8) 0.022(2) Uani 1 1 d . . . . .
N7A N 0.6503(10) 0.6247(10) 0.8428(7) 0.0236(18) Uani 1 1 d . . . . .
C71A C 0.7082(14) 0.7896(12) 0.8915(9) 0.030(2) Uani 1 1 d . . . . .
H71C H 0.6899 0.8403 0.8314 0.046 Uiso 1 1 calc R U . . .
H71B H 0.8306 0.8211 0.9331 0.046 Uiso 1 1 calc R U . . .
H71A H 0.6431 0.8190 0.9431 0.046 Uiso 1 1 calc R U . . .
N8A N 0.7432(11) 0.5539(10) 0.7826(7) 0.0237(18) Uani 1 1 d . . . . .
C9A C 0.8782(12) 0.6348(11) 0.7707(9) 0.024(2) Uani 1 1 d . . . . .
H9A H 0.9189 0.7430 0.8016 0.028 Uiso 1 1 calc R U . . .
C10A C 0.9639(12) 0.5499(12) 0.7073(8) 0.023(2) Uani 1 1 d . . . . .
N11A N 1.1077(11) 0.6084(11) 0.6797(8) 0.028(2) Uani 1 1 d . . . . .
C11A C 1.2039(15) 0.7705(13) 0.7113(11) 0.037(3) Uani 1 1 d . . . . .
H11C H 1.3164 0.7796 0.6988 0.055 Uiso 1 1 calc R U . . .
H11B H 1.2194 0.8170 0.7911 0.055 Uiso 1 1 calc R U . . .
H11A H 1.1405 0.8236 0.6652 0.055 Uiso 1 1 calc R U . . .
C12A C 1.1436(13) 0.4883(13) 0.6208(9) 0.028(2) Uani 1 1 d . . . . .
H12A H 1.2380 0.4933 0.5910 0.033 Uiso 1 1 calc R U . . .
C13A C 1.0227(14) 0.3590(13) 0.6112(9) 0.028(2) Uani 1 1 d . . . . .
H13A H 1.0162 0.2580 0.5719 0.034 Uiso 1 1 calc R U . . .
N14A N 0.9097(11) 0.3983(10) 0.6680(8) 0.0275(19) Uani 1 1 d . . . . .
N1B N 0.7617(11) 0.1911(10) 0.9010(7) 0.0269(19) Uani 1 1 d . . . . .
O11B O 0.6168(9) 0.1125(8) 0.8289(6) 0.0300(16) Uani 1 1 d . . . . .
O12B O 0.8440(9) 0.3064(8) 0.8771(6) 0.0250(15) Uani 1 1 d . . . . .
O13B O 0.8129(11) 0.1588(10) 0.9879(7) 0.0384(19) Uani 1 1 d . . . . .
N1C N 0.4920(11) 0.2957(10) 0.4777(7) 0.0243(18) Uani 1 1 d . . . . .
O11C O 0.4684(10) 0.3660(9) 0.5669(6) 0.0306(17) Uani 1 1 d . . . . .
O12C O 0.5995(9) 0.2162(8) 0.4947(6) 0.0249(15) Uani 1 1 d . . . . .
O13C O 0.4198(11) 0.2975(9) 0.3849(7) 0.0362(18) Uani 1 1 d . . . . .
N1D N 0.8562(11) -0.0071(10) 0.6534(8) 0.030(2) Uani 1 1 d . . . . .
O11D O 0.7485(10) 0.0669(9) 0.6322(6) 0.0348(18) Uani 1 1 d . . . . .
O12D O 0.8803(11) -0.0887(10) 0.5721(7) 0.0374(19) Uani 1 1 d . . . . .
O13D O 0.9280(10) 0.0001(9) 0.7522(6) 0.0356(18) Uani 1 1 d . . . . .
O1E O 0.3889(9) 0.0699(8) 0.6150(6) 0.0259(15) Uani 1 1 d . . . . .
H1E1 H 0.3979 -0.0157 0.5815 0.031 Uiso 1 1 d R U . . .
H1E2 H 0.3186 0.0872 0.5649 0.031 Uiso 1 1 d 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
Er1 O11D 2.302(7) . ?
Er1 O1E 2.357(7) . ?
Er1 O12B 2.381(7) . ?
Er1 N14A 2.409(9) . ?
Er1 O11C 2.426(7) . ?
Er1 O12C 2.436(7) . ?
Er1 N1A 2.446(8) . ?
Er1 O11B 2.460(7) . ?
Er1 N8A 2.506(9) . ?
Er1 N1B 2.840(8) . ?
Er1 N1C 2.878(8) . ?
N1A C6A 1.356(13) . ?
N1A C2A 1.361(14) . ?
C2A C3A 1.351(15) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.394(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.372(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.374(15) . ?
C5A H5A 0.9500 . ?
C6A N7A 1.402(13) . ?
N7A N8A 1.385(12) . ?
N7A C71A 1.449(14) . ?
C71A H71C 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71A 0.9800 . ?
N8A C9A 1.273(13) . ?
C9A C10A 1.430(15) . ?
C9A H9A 0.9500 . ?
C10A N14A 1.325(13) . ?
C10A N11A 1.363(13) . ?
N11A C12A 1.342(14) . ?
N11A C11A 1.463(14) . ?
C11A H11C 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11A 0.9800 . ?
C12A C13A 1.352(16) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.384(14) . ?
C13A H13A 0.9500 . ?
N1B O13B 1.211(11) . ?
N1B O12B 1.276(11) . ?
N1B O11B 1.282(12) . ?
N1C O13C 1.197(11) . ?
N1C O11C 1.265(12) . ?
N1C O12C 1.294(11) . ?
N1D O12D 1.232(12) . ?
N1D O13D 1.239(12) . ?
N1D O11D 1.264(12) . ?
O1E H1E1 0.8482 . ?
O1E H1E2 0.8282 . ?

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
O11D Er1 O1E 79.3(3) . . ?
O11D Er1 O12B 87.0(3) . . ?
O1E Er1 O12B 124.8(2) . . ?
O11D Er1 N14A 78.1(3) . . ?
O1E Er1 N14A 144.9(3) . . ?
O12B Er1 N14A 80.3(3) . . ?
O11D Er1 O11C 120.6(3) . . ?
O1E Er1 O11C 75.1(3) . . ?
O12B Er1 O11C 150.2(3) . . ?
N14A Er1 O11C 93.9(3) . . ?
O11D Er1 O12C 69.5(2) . . ?
O1E Er1 O12C 74.4(2) . . ?
O12B Er1 O12C 147.1(2) . . ?
N14A Er1 O12C 72.7(3) . . ?
O11C Er1 O12C 52.4(2) . . ?
O11D Er1 N1A 149.3(3) . . ?
O1E Er1 N1A 81.5(3) . . ?
O12B Er1 N1A 84.6(2) . . ?
N14A Er1 N1A 129.0(3) . . ?
O11C Er1 N1A 76.4(3) . . ?
O12C Er1 N1A 127.2(2) . . ?
O11D Er1 O11B 76.6(3) . . ?
O1E Er1 O11B 71.6(2) . . ?
O12B Er1 O11B 53.2(2) . . ?
N14A Er1 O11B 127.5(3) . . ?
O11C Er1 O11B 138.5(2) . . ?
O12C Er1 O11B 135.5(2) . . ?
N1A Er1 O11B 74.8(3) . . ?
O11D Er1 N8A 141.8(3) . . ?
O1E Er1 N8A 138.3(3) . . ?
O12B Er1 N8A 75.7(3) . . ?
N14A Er1 N8A 65.7(3) . . ?
O11C Er1 N8A 75.3(3) . . ?
O12C Er1 N8A 108.6(2) . . ?
N1A Er1 N8A 63.4(3) . . ?
O11B Er1 N8A 116.0(3) . . ?
O11D Er1 N1B 80.1(3) . . ?
O1E Er1 N1B 98.4(2) . . ?
O12B Er1 N1B 26.5(2) . . ?
N14A Er1 N1B 103.8(3) . . ?
O11C Er1 N1B 155.5(3) . . ?
O12C Er1 N1B 149.6(2) . . ?
N1A Er1 N1B 79.2(3) . . ?
O11B Er1 N1B 26.8(3) . . ?
N8A Er1 N1B 96.5(3) . . ?
O11D Er1 N1C 95.2(3) . . ?
O1E Er1 N1C 72.1(2) . . ?
O12B Er1 N1C 162.9(2) . . ?
N14A Er1 N1C 83.6(3) . . ?
O11C Er1 N1C 25.8(2) . . ?
O12C Er1 N1C 26.5(2) . . ?
N1A Er1 N1C 101.3(3) . . ?
O11B Er1 N1C 143.7(2) . . ?
N8A Er1 N1C 92.5(3) . . ?
N1B Er1 N1C 170.1(2) . . ?
C6A N1A C2A 116.9(9) . . ?
C6A N1A Er1 123.8(6) . . ?
C2A N1A Er1 119.0(7) . . ?
C3A C2A N1A 123.8(11) . . ?
C3A C2A H2A 118.1 . . ?
N1A C2A H2A 118.1 . . ?
C2A C3A C4A 118.1(10) . . ?
C2A C3A H3A 120.9 . . ?
C4A C3A H3A 120.9 . . ?
C5A C4A C3A 119.7(10) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4A C5A C6A 118.9(11) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
N1A C6A C5A 122.5(9) . . ?
N1A C6A N7A 116.0(9) . . ?
C5A C6A N7A 121.5(9) . . ?
N8A N7A C6A 115.8(8) . . ?
N8A N7A C71A 119.7(8) . . ?
C6A N7A C71A 124.5(8) . . ?
N7A C71A H71C 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71C C71A H71B 109.5 . . ?
N7A C71A H71A 109.5 . . ?
H71C C71A H71A 109.5 . . ?
H71B C71A H71A 109.5 . . ?
C9A N8A N7A 119.5(9) . . ?
C9A N8A Er1 119.9(7) . . ?
N7A N8A Er1 120.7(6) . . ?
N8A C9A C10A 114.7(9) . . ?
N8A C9A H9A 122.6 . . ?
C10A C9A H9A 122.6 . . ?
N14A C10A N11A 111.1(9) . . ?
N14A C10A C9A 122.2(9) . . ?
N11A C10A C9A 126.7(10) . . ?
C12A N11A C10A 106.5(9) . . ?
C12A N11A C11A 127.6(9) . . ?
C10A N11A C11A 125.9(9) . . ?
N11A C11A H11C 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11C C11A H11B 109.5 . . ?
N11A C11A H11A 109.5 . . ?
H11C C11A H11A 109.5 . . ?
H11B C11A H11A 109.5 . . ?
N11A C12A C13A 108.3(10) . . ?
N11A C12A H12A 125.8 . . ?
C13A C12A H12A 125.8 . . ?
C12A C13A N14A 108.7(9) . . ?
C12A C13A H13A 125.7 . . ?
N14A C13A H13A 125.7 . . ?
C10A N14A C13A 105.4(8) . . ?
C10A N14A Er1 117.4(6) . . ?
C13A N14A Er1 137.1(7) . . ?
O13B N1B O12B 122.8(9) . . ?
O13B N1B O11B 121.0(9) . . ?
O12B N1B O11B 116.1(8) . . ?
O13B N1B Er1 179.0(8) . . ?
O12B N1B Er1 56.3(5) . . ?
O11B N1B Er1 59.9(5) . . ?
N1B O11B Er1 93.4(5) . . ?
N1B O12B Er1 97.2(5) . . ?
O13C N1C O11C 124.3(9) . . ?
O13C N1C O12C 121.8(9) . . ?
O11C N1C O12C 113.9(8) . . ?
O13C N1C Er1 175.7(7) . . ?
O11C N1C Er1 56.7(5) . . ?
O12C N1C Er1 57.3(4) . . ?
N1C O11C Er1 97.5(6) . . ?
N1C O12C Er1 96.2(5) . . ?
O12D N1D O13D 122.9(9) . . ?
O12D N1D O11D 117.0(9) . . ?
O13D N1D O11D 120.1(9) . . ?
N1D O11D Er1 147.1(7) . . ?
Er1 O1E H1E1 115.6 . . ?
Er1 O1E H1E2 114.0 . . ?
H1E1 O1E H1E2 102.1 . . ?

_refine_diff_density_max         4.164
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.255

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1435579'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2017-12-21 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         'C24 H26 F6 N10 O6 S2 Yb, C F3 O3 S'
_chemical_formula_sum            'C25 H26 F9 N10 O9 S3 Yb'
_chemical_formula_weight         1050.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.3018(5)
_cell_length_b                   13.3845(6)
_cell_length_c                   14.5613(4)
_cell_angle_alpha                96.292(3)
_cell_angle_beta                 99.214(3)
_cell_angle_gamma                107.796(4)
_cell_volume                     2040.55(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    11134
_cell_measurement_theta_min      3.0530
_cell_measurement_theta_max      26.9900

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1034
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.544
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            21875
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7183
_reflns_number_gt                6382
_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       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2014 (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)+(0.0830P)²+2.4190P] 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         7183
_refine_ls_number_parameters     518
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_restrained_S_all      1.319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 230 26 ' '
2 -0.013 0.077 0.017 11 1 ' '
3 0.014 0.919 0.982 10 1 ' '
_platon_squeeze_details          
;
;

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 0.35778(3) 0.70885(2) 0.72966(2) 0.04058(15) Uani 1 1 d . . . . .
N1A N 0.4281(7) 0.5593(5) 0.7730(5) 0.0478(15) Uani 1 1 d . . . . .
C2A C 0.5172(10) 0.5307(8) 0.7337(7) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.5478 0.5668 0.6868 0.080 Uiso 1 1 calc R U . . .
C3A C 0.5638(10) 0.4541(8) 0.7577(7) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.6261 0.4389 0.7298 0.082 Uiso 1 1 calc R U . . .
C4A C 0.5153(11) 0.3985(8) 0.8262(8) 0.072(3) Uani 1 1 d . . . . .
H4A H 0.5434 0.3434 0.8431 0.087 Uiso 1 1 calc R U . . .
C5A C 0.4280(10) 0.4239(7) 0.8682(7) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.3964 0.3874 0.9145 0.078 Uiso 1 1 calc R U . . .
C6A C 0.3858(8) 0.5061(6) 0.8409(5) 0.0453(18) Uani 1 1 d . . . . .
N7A N 0.2973(7) 0.5340(6) 0.8815(5) 0.0536(17) Uani 1 1 d . . . . .
C71A C 0.2458(10) 0.4859(9) 0.9587(7) 0.077(3) Uani 1 1 d . . . . .
H71A H 0.2485 0.5410 1.0079 0.115 Uiso 1 1 calc R U . . .
H71B H 0.2956 0.4445 0.9834 0.115 Uiso 1 1 calc R U . . .
H71C H 0.1594 0.4406 0.9353 0.115 Uiso 1 1 calc R U . . .
N8A N 0.2526(6) 0.6062(5) 0.8430(5) 0.0492(16) Uani 1 1 d . . . . .
C9A C 0.1561(8) 0.6275(7) 0.8696(6) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.1149 0.5940 0.9139 0.064 Uiso 1 1 calc R U . . .
C10A C 0.1192(8) 0.7066(7) 0.8249(6) 0.0511(19) Uani 1 1 d . . . . .
N11A N 0.0172(7) 0.7360(7) 0.8338(6) 0.068(2) Uani 1 1 d . . . . .
C11A C -0.0813(11) 0.6877(12) 0.8869(9) 0.098(4) Uani 1 1 d . . . . .
H11A H -0.1547 0.7082 0.8681 0.146 Uiso 1 1 calc R U . . .
H11B H -0.0484 0.7120 0.9533 0.146 Uiso 1 1 calc R U . . .
H11C H -0.1046 0.6115 0.8737 0.146 Uiso 1 1 calc R U . . .
C12A C 0.0181(9) 0.8116(9) 0.7811(8) 0.072(3) Uani 1 1 d . . . . .
H12A H -0.0403 0.8477 0.7735 0.086 Uiso 1 1 calc R U . . .
C13A C 0.1204(10) 0.8256(9) 0.7411(8) 0.075(3) Uani 1 1 d . . . . .
H13A H 0.1443 0.8743 0.7011 0.090 Uiso 1 1 calc R U . . .
N14A N 0.1832(7) 0.7587(6) 0.7674(5) 0.0540(17) Uani 1 1 d . . . . .
N1B N 0.4047(7) 0.8973(5) 0.7107(5) 0.0501(16) Uani 1 1 d . . . . .
C2B C 0.4565(11) 0.9717(8) 0.7851(7) 0.068(3) Uani 1 1 d . . . . .
H2B H 0.4736 0.9511 0.8434 0.082 Uiso 1 1 calc R U . . .
C3B C 0.4873(13) 1.0800(8) 0.7816(8) 0.088(4) Uani 1 1 d . . . . .
H3B H 0.5260 1.1313 0.8353 0.106 Uiso 1 1 calc R U . . .
C4B C 0.4578(15) 1.1071(9) 0.6955(8) 0.097(4) Uani 1 1 d . . . . .
H4B H 0.4769 1.1786 0.6900 0.116 Uiso 1 1 calc R U . . .
C5B C 0.4013(12) 1.0320(8) 0.6182(7) 0.077(3) Uani 1 1 d . . . . .
H5B H 0.3801 1.0513 0.5600 0.093 Uiso 1 1 calc R U . . .
C6B C 0.3751(8) 0.9250(7) 0.6265(6) 0.0486(19) Uani 1 1 d . . . . .
N7B N 0.3150(7) 0.8452(6) 0.5512(5) 0.0558(18) Uani 1 1 d . . . . .
C71B C 0.2869(12) 0.8617(9) 0.4516(7) 0.082(3) Uani 1 1 d . . . . .
H71D H 0.3086 0.8112 0.4113 0.123 Uiso 1 1 calc R U . . .
H71E H 0.3358 0.9326 0.4464 0.123 Uiso 1 1 calc R U . . .
H71F H 0.1981 0.8518 0.4330 0.123 Uiso 1 1 calc R U . . .
N8B N 0.2779(6) 0.7449(5) 0.5698(5) 0.0469(15) Uani 1 1 d . . . . .
C9B C 0.2215(8) 0.6640(7) 0.5036(6) 0.053(2) Uani 1 1 d . . . . .
H9B H 0.2016 0.6717 0.4409 0.064 Uiso 1 1 calc R U . . .
C10B C 0.1917(8) 0.5639(7) 0.5315(6) 0.0511(19) Uani 1 1 d . . . . .
N11B N 0.1340(7) 0.4672(6) 0.4761(5) 0.0573(18) Uani 1 1 d . . . . .
C11B C 0.1039(11) 0.4466(9) 0.3742(8) 0.078(3) Uani 1 1 d . . . . .
H11D H 0.1099 0.5121 0.3511 0.116 Uiso 1 1 calc R U . . .
H11E H 0.0192 0.3975 0.3527 0.116 Uiso 1 1 calc R U . . .
H11F H 0.1627 0.4166 0.3511 0.116 Uiso 1 1 calc R U . . .
C12B C 0.1175(9) 0.3937(7) 0.5368(7) 0.061(2) Uani 1 1 d . . . . .
H12B H 0.0793 0.3204 0.5195 0.073 Uiso 1 1 calc R U . . .
C13B C 0.1659(10) 0.4466(7) 0.6245(8) 0.066(2) Uani 1 1 d . . . . .
H13B H 0.1684 0.4158 0.6787 0.079 Uiso 1 1 calc R U . . .
N14B N 0.2123(7) 0.5554(6) 0.6225(5) 0.0551(17) Uani 1 1 d . . . . .
S1C S 0.6275(2) 0.7810(2) 0.6144(2) 0.0666(6) Uani 1 1 d . U . . .
O11C O 0.5176(5) 0.7273(5) 0.6511(4) 0.0521(14) Uani 1 1 d . U . . .
O12C O 0.6340(8) 0.8719(8) 0.5896(6) 0.111(3) Uani 1 1 d . U . . .
O13C O 0.7421(8) 0.7701(10) 0.6627(8) 0.124(4) Uani 1 1 d . U . . .
C1C C 0.5899(13) 0.6980(10) 0.4981(9) 0.085(3) Uani 1 1 d . U . . .
F11C F 0.4835(9) 0.6966(10) 0.4520(6) 0.147(4) Uani 1 1 d . U . . .
F12C F 0.6789(9) 0.7366(7) 0.4507(6) 0.125(3) Uani 1 1 d . U . . .
F13C F 0.5982(11) 0.6031(7) 0.5111(7) 0.141(4) Uani 1 1 d . U . . .
S1D S 0.5809(3) 0.7782(2) 0.94887(17) 0.0640(6) Uani 1 1 d . U . . .
O11D O 0.5033(6) 0.7867(5) 0.8619(4) 0.0590(15) Uani 1 1 d . U . . .
O12D O 0.6476(6) 0.7173(6) 0.9492(5) 0.081(2) Uani 1 1 d . U . . .
O13D O 0.5161(11) 0.7697(8) 1.0254(6) 0.111(3) Uani 1 1 d . U . . .
C1D C 0.6995(17) 0.9082(13) 0.9795(14) 0.122(5) Uani 1 1 d . U . . .
F11D F 0.7813(13) 0.9100(9) 1.0573(10) 0.226(7) Uani 1 1 d . U . . .
F12D F 0.7638(11) 0.9267(10) 0.9121(12) 0.195(6) Uani 1 1 d . U . . .
F13D F 0.6474(12) 0.9826(7) 0.9953(8) 0.160(4) Uani 1 1 d . U . . .
S1E S 0.8740(3) 0.3398(2) 0.8050(2) 0.0780(7) Uani 1 1 d . U . . .
O11E O 0.9682(15) 0.3468(13) 0.7520(11) 0.188(6) Uani 1 1 d . U . . .
O12E O 0.7553(11) 0.3177(9) 0.7454(9) 0.146(5) Uani 1 1 d . U . . .
O13E O 0.9151(11) 0.4098(10) 0.8907(9) 0.153(5) Uani 1 1 d . U . . .
C1E C 0.869(2) 0.2128(16) 0.8344(13) 0.150(6) Uani 1 1 d . U . . .
F11E F 0.7890(18) 0.1976(13) 0.9042(11) 0.247(8) Uani 1 1 d . U . . .
F12E F 0.9839(16) 0.2155(11) 0.8791(10) 0.219(7) Uani 1 1 d . U . . .
F13E F 0.8214(15) 0.1355(8) 0.7720(8) 0.191(6) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O11D 2.235(6) . ?
Yb1 O11C 2.255(5) . ?
Yb1 N14A 2.390(7) . ?
Yb1 N14B 2.402(7) . ?
Yb1 N1B 2.470(6) . ?
Yb1 N1A 2.475(6) . ?
Yb1 N8A 2.480(6) . ?
Yb1 N8B 2.512(6) . ?
N1A C6A 1.345(10) . ?
N1A C2A 1.364(11) . ?
C2A C3A 1.341(12) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.391(14) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.348(14) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.397(12) . ?
C5A H5A 0.9300 . ?
C6A N7A 1.362(11) . ?
N7A N8A 1.353(9) . ?
N7A C71A 1.469(11) . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
N8A C9A 1.313(10) . ?
C9A C10A 1.432(12) . ?
C9A H9A 0.9300 . ?
C10A N14A 1.313(11) . ?
C10A N11A 1.347(11) . ?
N11A C12A 1.334(14) . ?
N11A C11A 1.484(13) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.348(14) . ?
C12A H12A 0.9300 . ?
C13A N14A 1.352(12) . ?
C13A H13A 0.9300 . ?
N1B C2B 1.308(12) . ?
N1B C6B 1.339(10) . ?
C2B C3B 1.393(14) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.361(16) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.347(15) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.394(12) . ?
C5B H5B 0.9300 . ?
C6B N7B 1.366(11) . ?
N7B N8B 1.349(9) . ?
N7B C71B 1.490(11) . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
N8B C9B 1.288(11) . ?
C9B C10B 1.401(12) . ?
C9B H9B 0.9300 . ?
C10B N14B 1.331(11) . ?
C10B N11B 1.356(11) . ?
N11B C12B 1.385(12) . ?
N11B C11B 1.443(13) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.331(14) . ?
C12B H12B 0.9300 . ?
C13B N14B 1.394(12) . ?
C13B H13B 0.9300 . ?
S1C O12C 1.291(10) . ?
S1C O13C 1.427(9) . ?
S1C O11C 1.447(6) . ?
S1C C1C 1.831(13) . ?
C1C F11C 1.274(15) . ?
C1C F12C 1.319(13) . ?
C1C F13C 1.333(14) . ?
S1D O12D 1.267(8) . ?
S1D O13D 1.425(9) . ?
S1D O11D 1.458(6) . ?
S1D C1D 1.799(16) . ?
C1D F12D 1.31(2) . ?
C1D F13D 1.32(2) . ?
C1D F11D 1.336(17) . ?
S1E O13E 1.393(11) . ?
S1E O11E 1.399(12) . ?
S1E O12E 1.404(11) . ?
S1E C1E 1.784(19) . ?
C1E F13E 1.217(19) . ?
C1E F12E 1.35(2) . ?
C1E F11E 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11D Yb1 O11C 88.3(2) . . ?
O11D Yb1 N14A 100.1(3) . . ?
O11C Yb1 N14A 150.7(2) . . ?
O11D Yb1 N14B 152.6(2) . . ?
O11C Yb1 N14B 95.3(2) . . ?
N14A Yb1 N14B 90.0(3) . . ?
O11D Yb1 N1B 80.2(2) . . ?
O11C Yb1 N1B 80.0(2) . . ?
N14A Yb1 N1B 74.0(2) . . ?
N14B Yb1 N1B 127.2(2) . . ?
O11D Yb1 N1A 78.2(2) . . ?
O11C Yb1 N1A 80.1(2) . . ?
N14A Yb1 N1A 129.0(2) . . ?
N14B Yb1 N1A 75.6(2) . . ?
N1B Yb1 N1A 150.9(2) . . ?
O11D Yb1 N8A 80.7(2) . . ?
O11C Yb1 N8A 142.5(2) . . ?
N14A Yb1 N8A 66.8(2) . . ?
N14B Yb1 N8A 80.0(2) . . ?
N1B Yb1 N8A 132.1(2) . . ?
N1A Yb1 N8A 62.6(2) . . ?
O11D Yb1 N8B 141.0(2) . . ?
O11C Yb1 N8B 73.7(2) . . ?
N14A Yb1 N8B 82.5(2) . . ?
N14B Yb1 N8B 65.3(2) . . ?
N1B Yb1 N8B 63.0(2) . . ?
N1A Yb1 N8B 129.8(2) . . ?
N8A Yb1 N8B 133.4(2) . . ?
C6A N1A C2A 116.5(7) . . ?
C6A N1A Yb1 121.4(5) . . ?
C2A N1A Yb1 121.9(5) . . ?
C3A C2A N1A 124.7(9) . . ?
C3A C2A H2A 117.6 . . ?
N1A C2A H2A 117.6 . . ?
C2A C3A C4A 117.4(9) . . ?
C2A C3A H3A 121.3 . . ?
C4A C3A H3A 121.3 . . ?
C5A C4A C3A 120.6(9) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 118.8(9) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
N1A C6A N7A 117.4(7) . . ?
N1A C6A C5A 122.0(8) . . ?
N7A C6A C5A 120.6(8) . . ?
N8A N7A C6A 115.9(6) . . ?
N8A N7A C71A 120.4(7) . . ?
C6A N7A C71A 123.6(7) . . ?
N7A C71A H71A 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
N7A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C9A N8A N7A 120.0(7) . . ?
C9A N8A Yb1 118.6(5) . . ?
N7A N8A Yb1 121.3(5) . . ?
N8A C9A C10A 114.5(7) . . ?
N8A C9A H9A 122.7 . . ?
C10A C9A H9A 122.7 . . ?
N14A C10A N11A 111.7(8) . . ?
N14A C10A C9A 122.3(7) . . ?
N11A C10A C9A 126.1(8) . . ?
C12A N11A C10A 106.8(8) . . ?
C12A N11A C11A 127.0(9) . . ?
C10A N11A C11A 126.1(10) . . ?
N11A C11A H11A 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N11A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N11A C12A C13A 106.6(8) . . ?
N11A C12A H12A 126.7 . . ?
C13A C12A H12A 126.7 . . ?
C12A C13A N14A 110.5(10) . . ?
C12A C13A H13A 124.8 . . ?
N14A C13A H13A 124.8 . . ?
C10A N14A C13A 104.5(8) . . ?
C10A N14A Yb1 117.7(5) . . ?
C13A N14A Yb1 137.7(7) . . ?
C2B N1B C6B 119.2(7) . . ?
C2B N1B Yb1 119.1(6) . . ?
C6B N1B Yb1 121.6(5) . . ?
N1B C2B C3B 123.5(9) . . ?
N1B C2B H2B 118.3 . . ?
C3B C2B H2B 118.3 . . ?
C4B C3B C2B 116.7(10) . . ?
C4B C3B H3B 121.7 . . ?
C2B C3B H3B 121.7 . . ?
C5B C4B C3B 121.1(10) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C4B C5B C6B 119.3(10) . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B H5B 120.4 . . ?
N1B C6B N7B 117.7(7) . . ?
N1B C6B C5B 120.3(8) . . ?
N7B C6B C5B 121.9(8) . . ?
N8B N7B C6B 116.8(7) . . ?
N8B N7B C71B 118.6(7) . . ?
C6B N7B C71B 124.6(7) . . ?
N7B C71B H71D 109.5 . . ?
N7B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
N7B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C9B N8B N7B 121.7(7) . . ?
C9B N8B Yb1 117.4(5) . . ?
N7B N8B Yb1 119.7(5) . . ?
N8B C9B C10B 116.3(8) . . ?
N8B C9B H9B 121.9 . . ?
C10B C9B H9B 121.9 . . ?
N14B C10B N11B 111.4(8) . . ?
N14B C10B C9B 120.7(8) . . ?
N11B C10B C9B 127.8(8) . . ?
C10B N11B C12B 106.0(7) . . ?
C10B N11B C11B 126.1(8) . . ?
C12B N11B C11B 127.8(8) . . ?
N11B C11B H11D 109.5 . . ?
N11B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N11B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B N11B 107.9(8) . . ?
C13B C12B H12B 126.1 . . ?
N11B C12B H12B 126.1 . . ?
C12B C13B N14B 109.4(9) . . ?
C12B C13B H13B 125.3 . . ?
N14B C13B H13B 125.3 . . ?
C10B N14B C13B 105.3(7) . . ?
C10B N14B Yb1 116.8(6) . . ?
C13B N14B Yb1 135.3(6) . . ?
O12C S1C O13C 117.4(6) . . ?
O12C S1C O11C 117.3(5) . . ?
O13C S1C O11C 113.0(5) . . ?
O12C S1C C1C 100.0(6) . . ?
O13C S1C C1C 105.5(7) . . ?
O11C S1C C1C 100.0(5) . . ?
S1C O11C Yb1 158.1(4) . . ?
F11C C1C F12C 109.1(12) . . ?
F11C C1C F13C 115.4(13) . . ?
F12C C1C F13C 104.6(9) . . ?
F11C C1C S1C 110.1(8) . . ?
F12C C1C S1C 109.7(10) . . ?
F13C C1C S1C 107.7(10) . . ?
O12D S1D O13D 110.9(6) . . ?
O12D S1D O11D 121.5(5) . . ?
O13D S1D O11D 112.9(5) . . ?
O12D S1D C1D 102.4(7) . . ?
O13D S1D C1D 104.4(9) . . ?
O11D S1D C1D 102.1(6) . . ?
S1D O11D Yb1 149.8(4) . . ?
F12D C1D F13D 110.3(15) . . ?
F12D C1D F11D 107.4(17) . . ?
F13D C1D F11D 109.5(16) . . ?
F12D C1D S1D 110.1(13) . . ?
F13D C1D S1D 111.1(13) . . ?
F11D C1D S1D 108.4(12) . . ?
O13E S1E O11E 113.9(9) . . ?
O13E S1E O12E 124.0(8) . . ?
O11E S1E O12E 110.4(10) . . ?
O13E S1E C1E 105.4(9) . . ?
O11E S1E C1E 95.3(11) . . ?
O12E S1E C1E 102.8(9) . . ?
F13E C1E F12E 111(2) . . ?
F13E C1E F11E 106(2) . . ?
F12E C1E F11E 105.8(16) . . ?
F13E C1E S1E 117.8(13) . . ?
F12E C1E S1E 110.7(16) . . ?
F11E C1E S1E 104.2(16) . . ?

_refine_diff_density_max         3.225
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.159



