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

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

data_bc5
_database_code_depnum_ccdc_archive 'CCDC 1478821'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_audit_creation_date             2016-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C120 H112 Er4 N24 O32), 3(C F3 O3 S)'
_chemical_formula_sum            'C33 H28 Er F9 N6 O17 S3'
_chemical_formula_weight         1215.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Er C10 N2 H10 O11 F9 S3'
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'
Er Er -0.2586 4.9576 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   16.7834(5)
_cell_length_b                   13.8374(4)
_cell_length_c                   20.1138(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4671.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.4840
_cell_measurement_theta_min      3.7550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13592
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.175
_diffrn_reflns_theta_min         3.488
_diffrn_ambient_temperature      190.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   51.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0343  -99.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00   27.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.7374    0.0000   30.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0309539000
_diffrn_orient_matrix_UB_12      -0.0184667000
_diffrn_orient_matrix_UB_13      0.0203614000
_diffrn_orient_matrix_UB_21      0.0021291000
_diffrn_orient_matrix_UB_22      -0.0418892000
_diffrn_orient_matrix_UB_23      -0.0202296000
_diffrn_orient_matrix_UB_31      0.0286569000
_diffrn_orient_matrix_UB_32      0.0230995000
_diffrn_orient_matrix_UB_33      -0.0205047000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9495
_reflns_number_total             13592
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.135
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         13592
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+8.2449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Same fragment restrains
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2, O4S, O5S, O6S, C2S, F4, F5, F6}
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2B, O4SB, O5SB, O6SB, C2SB, F4B, F5B, F6B}
3. Others
 Sof(S2B)=Sof(O4SB)=Sof(O5SB)=Sof(O6SB)=Sof(C2SB)=Sof(F4B)=Sof(F5B)=Sof(F6B)=
 0.5*(1-FVAR(2))
 Sof(S2)=Sof(O4S)=Sof(O5S)=Sof(O6S)=Sof(C2S)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(2)
4.a Rotating group:
 O4W(H4WA,H4WB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C5(H5), C4(H4), C15(H15), C14(H14), C11(H11), C12(H12),
 C6(H6), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.5000 0.65547(3) 0.7500 0.01810(13) Uani 1 2 d S T P . .
O4W O 0.5788(2) 0.5142(3) 0.7787(2) 0.0263(10) Uani 1 1 d . . . . .
H4WA H 0.6172 0.5299 0.8073 0.039 Uiso 1 1 d GR . . . .
H4WB H 0.6014 0.4895 0.7424 0.039 Uiso 1 1 d GR . . . .
O2 O 0.6281(2) 0.7054(3) 0.7693(2) 0.0263(10) Uani 1 1 d . . . . .
O1 O 0.5314(3) 0.5888(3) 0.64874(19) 0.0301(10) Uani 1 1 d . . . . .
O3 O 0.5225(2) 0.7864(3) 0.6766(2) 0.0298(10) Uani 1 1 d . . . . .
N1 N 0.5792(3) 0.6085(4) 0.5979(2) 0.0252(11) Uani 1 1 d . . . . .
C3 C 0.6777(4) 0.6399(5) 0.4897(3) 0.0306(15) Uani 1 1 d . . . . .
C2 C 0.7082(4) 0.6299(5) 0.5538(3) 0.0325(16) Uani 1 1 d . . . . .
H2 H 0.7641 0.6338 0.5606 0.039 Uiso 1 1 calc R . . . .
C1 C 0.6593(4) 0.6147(5) 0.6070(3) 0.0328(16) Uani 1 1 d . . . . .
H1 H 0.6811 0.6085 0.6504 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5474(4) 0.6180(6) 0.5375(3) 0.0374(17) Uani 1 1 d . . . . .
H5 H 0.4913 0.6145 0.5318 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5961(4) 0.6329(6) 0.4832(3) 0.0419(19) Uani 1 1 d . . . . .
H4 H 0.5728 0.6385 0.4403 0.050 Uiso 1 1 calc R . . . .
N3 N 0.5827(3) 0.8493(4) 0.6745(2) 0.0251(11) Uani 1 1 d . . . . .
C13 C 0.7134(3) 0.9698(4) 0.6698(3) 0.0246(13) Uani 1 1 d . . . . .
C15 C 0.6056(4) 0.8967(5) 0.7296(3) 0.0291(15) Uani 1 1 d . . . . .
H15 H 0.5767 0.8881 0.7698 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6702(4) 0.9573(5) 0.7284(3) 0.0296(15) Uani 1 1 d . . . . .
H14 H 0.6855 0.9909 0.7676 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6210(4) 0.8628(5) 0.6160(3) 0.0291(15) Uani 1 1 d . . . . .
H11 H 0.6030 0.8307 0.5771 0.035 Uiso 1 1 calc R . . . .
C12 C 0.6857(4) 0.9230(5) 0.6131(3) 0.0285(15) Uani 1 1 d . . . . .
H12 H 0.7121 0.9328 0.5719 0.034 Uiso 1 1 calc R . . . .
N2 N 0.6737(3) 0.6882(4) 0.8226(2) 0.0270(12) Uani 1 1 d . . . . .
C6 C 0.7459(4) 0.6506(6) 0.8143(3) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.7639 0.6349 0.7709 0.065 Uiso 1 1 calc R . . . .
C7 C 0.7947(4) 0.6342(7) 0.8679(3) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.8464 0.6082 0.8610 0.070 Uiso 1 1 calc R . . . .
C8 C 0.7693(4) 0.6551(5) 0.9317(3) 0.0314(16) Uani 1 1 d . . . . .
C9 C 0.6943(4) 0.6953(6) 0.9384(3) 0.0395(18) Uani 1 1 d . . . . .
H9 H 0.6750 0.7120 0.9812 0.047 Uiso 1 1 calc R . . . .
C10 C 0.6476(4) 0.7114(6) 0.8833(3) 0.0372(17) Uani 1 1 d . . . . .
H10 H 0.5963 0.7393 0.8885 0.045 Uiso 1 1 calc R . . . .
S1 S 0.58295(10) 0.34948(13) 0.64074(9) 0.0331(4) Uani 1 1 d D . . . .
O1S O 0.5024(2) 0.3624(3) 0.6635(2) 0.0343(11) Uani 1 1 d D . . . .
O2S O 0.6428(3) 0.4015(4) 0.6773(2) 0.0413(12) Uani 1 1 d D . . . .
O3S O 0.5927(3) 0.3539(5) 0.5705(3) 0.0674(19) Uani 1 1 d D . . . .
C1S C 0.6049(6) 0.2259(8) 0.6626(9) 0.096(4) Uani 1 1 d D . . . .
F1 F 0.6780(4) 0.2053(5) 0.6436(6) 0.178(5) Uani 1 1 d D . . . .
F2 F 0.5996(6) 0.2118(7) 0.7263(6) 0.154(4) Uani 1 1 d D . . . .
F3 F 0.5563(5) 0.1666(5) 0.6355(7) 0.178(5) Uani 1 1 d D . . . .
S2 S 0.7125(8) 1.0316(12) 0.9159(8) 0.119(5) Uiso 0.289(7) 1 d D . . A 1
O4S O 0.7416(15) 0.9433(15) 0.8738(11) 0.068(7) Uiso 0.289(7) 1 d D . . A 1
O5S O 0.7801(15) 1.033(2) 0.9527(13) 0.079(8) Uiso 0.289(7) 1 d D . . A 1
O6S O 0.7099(15) 1.1046(17) 0.8577(11) 0.080(7) Uiso 0.289(7) 1 d D . . A 1
C2S C 0.606(2) 1.023(4) 0.926(2) 0.14(2) Uiso 0.289(7) 1 d D . . A 1
F4 F 0.5609(11) 1.0046(15) 0.8794(9) 0.067(6) Uiso 0.289(7) 1 d D . . A 1
F5 F 0.580(2) 0.944(2) 0.9665(18) 0.190(15) Uiso 0.289(7) 1 d D . . A 1
F6 F 0.5847(12) 1.1000(14) 0.9549(9) 0.077(6) Uiso 0.289(7) 1 d D . . A 1
S2B S 0.675(2) 1.095(2) 0.9298(16) 0.198(13) Uiso 0.211(7) 1 d D . . A 2
O4SB O 0.7523(14) 1.0680(18) 0.9677(12) 0.042(7) Uiso 0.211(7) 1 d D . . A 2
O5SB O 0.6306(14) 1.1439(16) 0.9577(10) 0.034(6) Uiso 0.211(7) 1 d D . . A 2
O6SB O 0.636(2) 1.122(2) 0.8638(14) 0.077(10) Uiso 0.211(7) 1 d D . . A 2
C2SB C 0.639(3) 0.962(3) 0.922(2) 0.10(2) Uiso 0.211(7) 1 d D . . A 2
F4B F 0.5745(14) 0.9538(19) 0.8920(12) 0.062(7) Uiso 0.211(7) 1 d D . . A 2
F5B F 0.684(3) 0.915(4) 0.883(3) 0.25(3) Uiso 0.211(7) 1 d D . . A 2
F6B F 0.647(2) 0.931(2) 0.9839(15) 0.100(10) Uiso 0.211(7) 1 d D . . 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
Er1 O4W 2.429(4) . ?
Er1 O4W 2.429(4) 4_656 ?
Er1 O2 2.292(4) 4_656 ?
Er1 O2 2.292(4) . ?
Er1 O1 2.297(4) 4_656 ?
Er1 O1 2.297(4) . ?
Er1 O3 2.367(4) 4_656 ?
Er1 O3 2.367(4) . ?
O4W H4WA 0.8914 . ?
O4W H4WB 0.8912 . ?
O2 N2 1.338(6) . ?
O1 N1 1.329(6) . ?
O3 N3 1.335(6) . ?
N1 C1 1.359(8) . ?
N1 C5 1.334(8) . ?
C3 C2 1.394(8) . ?
C3 C4 1.379(9) . ?
C3 C8 1.482(8) 7_755 ?
C2 H2 0.9500 . ?
C2 C1 1.365(8) . ?
C1 H1 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.378(9) . ?
C4 H4 0.9500 . ?
N3 C15 1.345(8) . ?
N3 C11 1.353(8) . ?
C13 C13 1.485(12) 2_675 ?
C13 C14 1.395(8) . ?
C13 C12 1.392(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.371(9) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.370(9) . ?
C12 H12 0.9500 . ?
N2 C6 1.329(8) . ?
N2 C10 1.337(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(9) . ?
C8 C3 1.482(8) 7_756 ?
C8 C9 1.383(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(9) . ?
C10 H10 0.9500 . ?
S1 O1S 1.439(4) . ?
S1 O2S 1.438(5) . ?
S1 O3S 1.423(5) . ?
S1 C1S 1.804(12) . ?
C1S F1 1.316(12) . ?
C1S F2 1.300(16) . ?
C1S F3 1.278(14) . ?
S2 S2 1.53(3) 2_675 ?
S2 O4S 1.56(2) . ?
S2 O4S 1.20(2) 2_675 ?
S2 O5S 1.17(3) 2_675 ?
S2 O5S 1.35(2) . ?
S2 O6S 1.55(3) . ?
S2 C2S 1.81(3) . ?
O4S S2 1.20(2) 2_675 ?
O4S O4S 1.60(4) 2_675 ?
O4S O5S 1.66(3) 2_675 ?
O4S O6S 1.10(3) 2_675 ?
O5S S2 1.17(3) 2_675 ?
O5S O4S 1.66(3) 2_675 ?
O5S O5S 1.36(5) 2_675 ?
O6S O4S 1.10(3) 2_675 ?
C2S F4 1.22(4) . ?
C2S F5 1.44(5) . ?
C2S F6 1.26(4) . ?
S2B O4SB 1.56(3) . ?
S2B O5SB 1.14(3) . ?
S2B O6SB 1.53(3) . ?
S2B C2SB 1.95(4) . ?
O4SB F6B 1.72(4) 2_675 ?
C2SB F4B 1.24(4) . ?
C2SB F5B 1.28(5) . ?
C2SB F6B 1.31(4) . ?
F6B O4SB 1.72(4) 2_675 ?

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
O4W Er1 O4W 72.88(19) . 4_656 ?
O2 Er1 O4W 142.53(15) . 4_656 ?
O2 Er1 O4W 72.05(15) . . ?
O2 Er1 O4W 72.05(15) 4_656 4_656 ?
O2 Er1 O4W 142.53(15) 4_656 . ?
O2 Er1 O2 144.9(2) 4_656 . ?
O2 Er1 O1 100.72(15) 4_656 . ?
O2 Er1 O1 93.24(15) 4_656 4_656 ?
O2 Er1 O1 100.72(15) . 4_656 ?
O2 Er1 O1 93.24(15) . . ?
O2 Er1 O3 74.07(15) . . ?
O2 Er1 O3 74.07(14) 4_656 4_656 ?
O2 Er1 O3 79.20(15) . 4_656 ?
O2 Er1 O3 79.20(15) 4_656 . ?
O1 Er1 O4W 65.84(14) . 4_656 ?
O1 Er1 O4W 76.29(15) 4_656 4_656 ?
O1 Er1 O4W 65.84(14) 4_656 . ?
O1 Er1 O4W 76.29(15) . . ?
O1 Er1 O1 132.6(2) 4_656 . ?
O1 Er1 O3 153.76(16) . 4_656 ?
O1 Er1 O3 73.60(15) . . ?
O1 Er1 O3 73.61(15) 4_656 4_656 ?
O1 Er1 O3 153.76(16) 4_656 . ?
O3 Er1 O4W 132.64(14) 4_656 4_656 ?
O3 Er1 O4W 132.64(14) . . ?
O3 Er1 O4W 123.63(14) . 4_656 ?
O3 Er1 O4W 123.63(14) 4_656 . ?
O3 Er1 O3 80.2(2) 4_656 . ?
Er1 O4W H4WA 110.6 . . ?
Er1 O4W H4WB 110.2 . . ?
H4WA O4W H4WB 108.3 . . ?
N2 O2 Er1 128.2(3) . . ?
N1 O1 Er1 137.7(4) . . ?
N3 O3 Er1 129.8(3) . . ?
O1 N1 C1 120.4(5) . . ?
O1 N1 C5 118.7(5) . . ?
C5 N1 C1 120.9(5) . . ?
C2 C3 C8 121.5(6) . 7_755 ?
C4 C3 C2 116.4(6) . . ?
C4 C3 C8 122.1(6) . 7_755 ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 H2 119.3 . . ?
N1 C1 C2 119.9(6) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
N1 C5 H5 120.1 . . ?
N1 C5 C4 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
O3 N3 C15 120.5(5) . . ?
O3 N3 C11 118.5(5) . . ?
C15 N3 C11 120.9(5) . . ?
C14 C13 C13 120.0(4) . 2_675 ?
C12 C13 C13 122.5(4) . 2_675 ?
C12 C13 C14 117.4(5) . . ?
N3 C15 H15 119.7 . . ?
N3 C15 C14 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
N3 C11 H11 120.1 . . ?
N3 C11 C12 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C6 N2 O2 119.4(5) . . ?
C6 N2 C10 120.4(5) . . ?
C10 N2 O2 120.1(5) . . ?
N2 C6 H6 119.6 . . ?
N2 C6 C7 120.7(6) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 121.1(6) . 7_756 ?
C9 C8 C3 121.8(6) . 7_756 ?
C9 C8 C7 117.0(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 120.7(6) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O1S S1 C1S 103.4(4) . . ?
O2S S1 O1S 115.6(3) . . ?
O2S S1 C1S 102.0(5) . . ?
O3S S1 O1S 114.7(3) . . ?
O3S S1 O2S 113.9(3) . . ?
O3S S1 C1S 105.0(6) . . ?
F1 C1S S1 108.9(9) . . ?
F2 C1S S1 111.6(10) . . ?
F2 C1S F1 108.5(12) . . ?
F3 C1S S1 112.0(10) . . ?
F3 C1S F1 109.4(12) . . ?
F3 C1S F2 106.3(13) . . ?
S2 S2 O4S 45.4(10) 2_675 . ?
S2 S2 O6S 113.3(13) 2_675 . ?
S2 S2 C2S 141(2) 2_675 . ?
O4S S2 S2 68.8(14) 2_675 2_675 ?
O4S S2 O4S 69.1(19) 2_675 . ?
O4S S2 O5S 81.0(17) 2_675 . ?
O4S S2 O6S 45.0(14) 2_675 . ?
O4S S2 C2S 109(2) . . ?
O4S S2 C2S 137(2) 2_675 . ?
O5S S2 S2 47.2(13) . 2_675 ?
O5S S2 S2 58.4(15) 2_675 2_675 ?
O5S S2 O4S 92.6(18) . . ?
O5S S2 O4S 127(2) 2_675 2_675 ?
O5S S2 O4S 73.3(16) 2_675 . ?
O5S S2 O5S 65(2) 2_675 . ?
O5S S2 O6S 169(2) 2_675 . ?
O5S S2 O6S 115.4(17) . . ?
O5S S2 C2S 141(2) . . ?
O5S S2 C2S 89(2) 2_675 . ?
O6S S2 O4S 96.3(14) . . ?
O6S S2 C2S 95.4(18) . . ?
S2 O4S S2 65.8(16) 2_675 . ?
S2 O4S O4S 66.4(16) 2_675 2_675 ?
S2 O4S O4S 44.5(10) . 2_675 ?
S2 O4S O5S 42.3(11) . 2_675 ?
S2 O4S O5S 53.6(13) 2_675 2_675 ?
O4S O4S O5S 81.0(12) 2_675 2_675 ?
O6S O4S S2 150(3) 2_675 . ?
O6S O4S S2 85(2) 2_675 2_675 ?
O6S O4S O4S 118(3) 2_675 2_675 ?
O6S O4S O5S 124(2) 2_675 2_675 ?
S2 O5S S2 74(2) 2_675 . ?
S2 O5S O4S 64.5(15) 2_675 2_675 ?
S2 O5S O4S 45.3(11) . 2_675 ?
S2 O5S O5S 50.9(15) . 2_675 ?
S2 O5S O5S 64.3(18) 2_675 2_675 ?
O5S O5S O4S 88.3(13) 2_675 2_675 ?
O4S O6S S2 50.3(16) 2_675 . ?
F4 C2S S2 123(3) . . ?
F4 C2S F5 95(3) . . ?
F4 C2S F6 111(4) . . ?
F5 C2S S2 114(3) . . ?
F6 C2S S2 106(3) . . ?
F6 C2S F5 107(3) . . ?
O4SB S2B C2SB 94(2) . . ?
O5SB S2B O4SB 116(3) . . ?
O5SB S2B O6SB 90(3) . . ?
O5SB S2B C2SB 113(3) . . ?
O6SB S2B O4SB 148(3) . . ?
O6SB S2B C2SB 92(2) . . ?
S2B O4SB F6B 156(2) . 2_675 ?
F4B C2SB S2B 113(3) . . ?
F4B C2SB F5B 99(4) . . ?
F4B C2SB F6B 122(4) . . ?
F5B C2SB S2B 110(4) . . ?
F5B C2SB F6B 111(4) . . ?
F6B C2SB S2B 102(3) . . ?
C2SB F6B O4SB 86(3) . 2_675 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bc17
_database_code_depnum_ccdc_archive 'CCDC 1478822'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_audit_creation_date             2016-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C120 H112 Er2 N24 O32 Yb2), 3(C F3 O3 S)'
_chemical_formula_sum            'C33 H28 Er0.50 F9 N6 O17 S3 Yb0.50'
_chemical_formula_weight         1217.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Yb Er N4 O12 C20 F9 S3 H20'
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'
Er Er -0.2586 4.9576 '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'
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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   16.7521(4)
_cell_length_b                   13.8339(4)
_cell_length_c                   20.0849(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4654.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.7550
_cell_measurement_theta_min      3.9340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15477
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_temperature      190.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9562   57.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00  -65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7374 -178.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7374   38.0000 -150.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0306556000
_diffrn_orient_matrix_UB_12      0.0341712000
_diffrn_orient_matrix_UB_13      0.0062679000
_diffrn_orient_matrix_UB_21      0.0186695000
_diffrn_orient_matrix_UB_22      -0.0330556000
_diffrn_orient_matrix_UB_23      0.0220529000
_diffrn_orient_matrix_UB_31      0.0224764000
_diffrn_orient_matrix_UB_32      -0.0191777000
_diffrn_orient_matrix_UB_33      -0.0268614000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11596
_reflns_number_total             15477
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         15477
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+7.7066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Yb1, Er1}
3. Uiso/Uaniso restraints and constraints
Uanis(Yb1) = Uanis(Er1)
4. Same fragment restrains
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2, O4S, O5S, O6S, C2S, F4, F5, F6}
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2B, O4SB, O5SB, O6SB, C2SB, F4B, F5B, F6B}
5. Others
 Sof(S2B)=Sof(O4SB)=Sof(O5SB)=Sof(O6SB)=Sof(C2SB)=Sof(F4B)=Sof(F5B)=Sof(F6B)=
 0.5*(1-FVAR(2))
 Sof(S2)=Sof(O4S)=Sof(O5S)=Sof(O6S)=Sof(C2S)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(2)
 Fixed Sof: Yb1(0.25) Er1(0.25)
6.a Rotating group:
 O4W(H4WA,H4WB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.5000 0.65567(2) 0.7500 0.01674(10) Uani 0.5 2 d S T P . .
Er1 Er 0.5000 0.65567(2) 0.7500 0.01674(10) Uani 0.5 2 d S T P . .
O4W O 0.5799(2) 0.5160(3) 0.72165(15) 0.0243(8) Uani 1 1 d . . . . .
H4WA H 0.5477 0.4688 0.6961 0.036 Uiso 1 1 d GR . . . .
H4WB H 0.5998 0.4842 0.7626 0.036 Uiso 1 1 d GR . . . .
O1 O 0.5221(2) 0.7858(3) 0.82332(16) 0.0271(8) Uani 1 1 d . . . . .
O2 O 0.9685(2) 0.5888(3) 0.35124(15) 0.0280(8) Uani 1 1 d . . . . .
O3 O 0.62756(19) 0.7057(3) 0.73063(15) 0.0242(8) Uani 1 1 d . . . . .
N1 N 0.5828(2) 0.8492(3) 0.82547(19) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.9204(3) 0.6089(3) 0.40176(17) 0.0250(9) Uani 1 1 d . . . . .
N3 N 0.6731(2) 0.6886(3) 0.67768(18) 0.0237(9) Uani 1 1 d . . . . .
C1 C 0.6053(3) 0.8970(4) 0.7704(2) 0.0263(11) Uani 1 1 d . . . . .
H1 H 0.5763 0.8889 0.7301 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6698(3) 0.9573(4) 0.7723(2) 0.0281(12) Uani 1 1 d . . . . .
H2 H 0.6850 0.9914 0.7332 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7133(3) 0.9696(4) 0.8301(2) 0.0220(10) Uani 1 1 d . . . . .
C4 C 0.6861(3) 0.9230(4) 0.8871(2) 0.0273(12) Uani 1 1 d . . . . .
H4 H 0.7125 0.9328 0.9284 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6209(3) 0.8628(4) 0.8838(2) 0.0279(12) Uani 1 1 d . . . . .
H5 H 0.6026 0.8307 0.9227 0.033 Uiso 1 1 calc R . . . .
C6 C 0.8409(3) 0.6151(5) 0.3931(2) 0.0318(13) Uani 1 1 d . . . . .
H6 H 0.8190 0.6088 0.3497 0.038 Uiso 1 1 calc R . . . .
C7 C 0.7916(3) 0.6303(4) 0.4462(2) 0.0300(13) Uani 1 1 d . . . . .
H7 H 0.7356 0.6339 0.4393 0.036 Uiso 1 1 calc R . . . .
C8 C 0.8220(3) 0.6407(4) 0.5103(2) 0.0282(12) Uani 1 1 d . . . . .
C9 C 0.9044(3) 0.6343(5) 0.5166(2) 0.0388(16) Uani 1 1 d . . . . .
H9 H 0.9278 0.6404 0.5594 0.047 Uiso 1 1 calc R . . . .
C10 C 0.9525(3) 0.6194(5) 0.4625(2) 0.0345(14) Uani 1 1 d . . . . .
H10 H 1.0088 0.6165 0.4679 0.041 Uiso 1 1 calc R . . . .
C11 C 0.6472(3) 0.7127(5) 0.6169(2) 0.0356(14) Uani 1 1 d . . . . .
H11 H 0.5958 0.7407 0.6116 0.043 Uiso 1 1 calc R . . . .
C12 C 0.6947(3) 0.6972(5) 0.5621(2) 0.0365(15) Uani 1 1 d . . . . .
H12 H 0.6754 0.7144 0.5192 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7693(3) 0.6573(4) 0.5682(2) 0.0297(13) Uani 1 1 d . . . . .
C14 C 0.7942(4) 0.6346(6) 0.6319(3) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.8456 0.6075 0.6387 0.068 Uiso 1 1 calc R . . . .
C15 C 0.7451(4) 0.6508(6) 0.6858(3) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.7631 0.6347 0.7292 0.060 Uiso 1 1 calc R . . . .
S1 S 0.58270(8) 0.34955(11) 0.85915(6) 0.0317(3) Uani 1 1 d D . . . .
O1S O 0.5019(2) 0.3631(3) 0.83654(18) 0.0333(9) Uani 1 1 d D . . . .
O2S O 0.6428(2) 0.4019(3) 0.82267(17) 0.0380(10) Uani 1 1 d D . . . .
O3S O 0.5925(3) 0.3536(5) 0.92944(19) 0.0687(18) Uani 1 1 d D . . . .
C1S C 0.6042(6) 0.2246(7) 0.8358(7) 0.097(4) Uani 1 1 d D . . . .
F1 F 0.5988(5) 0.2121(6) 0.7729(5) 0.158(4) Uani 1 1 d D . . . .
F2 F 0.5548(5) 0.1663(5) 0.8652(6) 0.183(4) Uani 1 1 d D . . . .
F3 F 0.6771(4) 0.2043(5) 0.8565(5) 0.177(4) Uani 1 1 d D . . . .
S2 S 0.6997(9) 0.9386(12) 1.0787(7) 0.120(5) Uiso 0.256(6) 1 d D . . A 1
O4S O 0.7611(17) 0.919(2) 1.0318(13) 0.091(9) Uiso 0.256(6) 1 d D . . A 1
O5S O 0.7656(12) 1.0351(13) 1.1044(9) 0.046(5) Uiso 0.256(6) 1 d D . . A 1
O6S O 0.7124(11) 0.8957(14) 1.1427(8) 0.049(5) Uiso 0.256(6) 1 d D . . A 1
C2S C 0.607(2) 0.995(4) 1.073(3) 0.20(3) Uiso 0.256(6) 1 d D . . A 1
F4 F 0.5609(9) 0.9954(13) 1.1215(7) 0.049(4) Uiso 0.256(6) 1 d D . . A 1
F5 F 0.5819(10) 0.9055(13) 1.0416(7) 0.058(4) Uiso 0.256(6) 1 d D . . A 1
F6 F 0.5887(19) 1.056(2) 1.0268(14) 0.149(11) Uiso 0.256(6) 1 d D . . A 1
S2B S 0.7073(7) 1.0170(10) 1.0689(6) 0.089(4) Uiso 0.244(6) 1 d D . . A 2
O4SB O 0.7601(14) 0.9606(17) 1.0317(10) 0.052(6) Uiso 0.244(6) 1 d D . . A 2
O5SB O 0.6612(16) 1.0756(18) 1.0169(11) 0.082(7) Uiso 0.244(6) 1 d D . . A 2
O6SB O 0.7328(11) 1.0665(14) 1.1282(8) 0.042(5) Uiso 0.244(6) 1 d D . . A 2
C2SB C 0.607(3) 0.948(3) 1.090(3) 0.16(3) Uiso 0.244(6) 1 d D . . A 2
F4B F 0.6268(11) 0.8643(13) 1.0478(7) 0.056(5) Uiso 0.244(6) 1 d D . . A 2
F5B F 0.5796(12) 1.0418(16) 1.1072(9) 0.071(6) Uiso 0.244(6) 1 d D . . A 2
F6B F 0.6353(17) 0.882(2) 1.1372(12) 0.126(10) Uiso 0.244(6) 1 d D . . 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
Yb1 O4W 2.418(4) 4_656 ?
Yb1 O4W 2.418(3) . ?
Yb1 O1 2.356(4) 4_656 ?
Yb1 O1 2.356(4) . ?
Yb1 O2 2.295(3) 6_556 ?
Yb1 O2 2.295(3) 7_756 ?
Yb1 O3 2.280(3) . ?
Yb1 O3 2.280(3) 4_656 ?
O4W H4WA 0.9904 . ?
O4W H4WB 0.9903 . ?
O1 N1 1.344(5) . ?
O2 Yb1 2.295(3) 6_656 ?
O2 Er1 2.295(3) 6_656 ?
O2 N2 1.325(5) . ?
O3 N3 1.330(5) . ?
N1 C1 1.342(6) . ?
N1 C5 1.346(6) . ?
N2 C6 1.346(7) . ?
N2 C10 1.340(6) . ?
N3 C11 1.339(6) . ?
N3 C15 1.324(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(7) . ?
C3 C3 1.490(9) 2_675 ?
C3 C4 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.366(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(6) . ?
C8 C9 1.388(7) . ?
C8 C13 1.478(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.373(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(7) . ?
C13 C14 1.382(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(7) . ?
C15 H15 0.9500 . ?
S1 O1S 1.440(4) . ?
S1 O2S 1.441(4) . ?
S1 O3S 1.422(4) . ?
S1 C1S 1.827(10) . ?
C1S F1 1.279(13) . ?
C1S F2 1.298(13) . ?
C1S F3 1.320(10) . ?
S2 S2 2.39(3) 2_675 ?
S2 O4S 1.42(3) . ?
S2 O5S 1.81(2) . ?
S2 O5S 0.860(19) 2_675 ?
S2 O6S 1.43(2) . ?
S2 C2S 1.74(4) . ?
S2 F5 2.16(2) . ?
O4S O5S 1.65(3) 2_675 ?
O5S S2 0.860(19) 2_675 ?
O5S O4S 1.65(3) 2_675 ?
O5S O5S 1.10(3) 2_675 ?
O5S O6S 1.28(2) 2_675 ?
O6S O5S 1.28(2) 2_675 ?
C2S F4 1.25(5) . ?
C2S F5 1.45(6) . ?
C2S F6 1.29(5) . ?
S2B S2B 1.51(2) 2_675 ?
S2B O4SB 0.97(2) 2_675 ?
S2B O4SB 1.396(19) . ?
S2B O5SB 1.53(2) . ?
S2B O6SB 1.438(19) . ?
S2B O6SB 1.94(2) 2_675 ?
S2B C2SB 1.97(4) . ?
O4SB S2B 0.97(2) 2_675 ?
O4SB O4SB 1.14(4) 2_675 ?
O4SB O5SB 1.44(3) 2_675 ?
O5SB O4SB 1.44(3) 2_675 ?
O6SB S2B 1.94(2) 2_675 ?
C2SB F4B 1.47(5) . ?
C2SB F5B 1.43(5) . ?
C2SB F6B 1.40(5) . ?

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
O4W Yb1 O4W 73.97(17) . 4_656 ?
O1 Yb1 O4W 132.13(12) . . ?
O1 Yb1 O4W 132.13(12) 4_656 4_656 ?
O1 Yb1 O4W 123.40(11) . 4_656 ?
O1 Yb1 O4W 123.40(11) 4_656 . ?
O1 Yb1 O1 80.28(18) . 4_656 ?
O2 Yb1 O4W 76.09(12) 7_756 . ?
O2 Yb1 O4W 76.09(12) 6_556 4_656 ?
O2 Yb1 O4W 66.20(12) 6_556 . ?
O2 Yb1 O4W 66.20(12) 7_756 4_656 ?
O2 Yb1 O1 153.91(13) 7_756 4_656 ?
O2 Yb1 O1 73.63(13) 6_556 4_656 ?
O2 Yb1 O1 153.91(13) 6_556 . ?
O2 Yb1 O1 73.63(13) 7_756 . ?
O2 Yb1 O2 132.46(19) 6_556 7_756 ?
O3 Yb1 O4W 143.29(13) . 4_656 ?
O3 Yb1 O4W 71.55(13) 4_656 4_656 ?
O3 Yb1 O4W 71.55(13) . . ?
O3 Yb1 O4W 143.29(13) 4_656 . ?
O3 Yb1 O1 78.96(12) . 4_656 ?
O3 Yb1 O1 74.16(12) 4_656 4_656 ?
O3 Yb1 O1 74.16(12) . . ?
O3 Yb1 O1 78.96(12) 4_656 . ?
O3 Yb1 O2 93.35(12) 4_656 6_556 ?
O3 Yb1 O2 100.74(12) . 6_556 ?
O3 Yb1 O2 100.74(12) 4_656 7_756 ?
O3 Yb1 O2 93.35(12) . 7_756 ?
O3 Yb1 O3 144.64(19) . 4_656 ?
Yb1 O4W H4WA 110.4 . . ?
Yb1 O4W H4WB 110.2 . . ?
H4WA O4W H4WB 108.6 . . ?
N1 O1 Yb1 129.6(3) . . ?
Er1 O2 Yb1 0.0 6_656 6_656 ?
N2 O2 Yb1 137.2(3) . 6_656 ?
N2 O2 Er1 137.2(3) . 6_656 ?
N3 O3 Yb1 128.3(3) . . ?
O1 N1 C5 118.5(4) . . ?
C1 N1 O1 120.5(4) . . ?
C1 N1 C5 121.0(4) . . ?
O2 N2 C6 121.1(4) . . ?
O2 N2 C10 118.4(4) . . ?
C10 N2 C6 120.5(4) . . ?
O3 N3 C11 119.9(4) . . ?
C15 N3 O3 119.6(4) . . ?
C15 N3 C11 120.4(4) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 119.9(5) . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C3 120.3(3) . 2_675 ?
C2 C3 C4 117.5(5) . . ?
C4 C3 C3 122.2(3) . 2_675 ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.2(5) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N2 C6 H6 119.8 . . ?
N2 C6 C7 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C13 121.7(5) . . ?
C9 C8 C7 116.2(4) . . ?
C9 C8 C13 122.1(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
N2 C10 C9 120.1(5) . . ?
N2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N3 C11 H11 119.9 . . ?
N3 C11 C12 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 122.5(4) . . ?
C12 C13 C14 116.6(5) . . ?
C14 C13 C8 120.9(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
N3 C15 C14 120.8(5) . . ?
N3 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O1S S1 O2S 115.5(2) . . ?
O1S S1 C1S 103.2(4) . . ?
O2S S1 C1S 102.0(4) . . ?
O3S S1 O1S 114.6(3) . . ?
O3S S1 O2S 113.8(3) . . ?
O3S S1 C1S 105.6(5) . . ?
F1 C1S S1 111.5(8) . . ?
F1 C1S F2 108.7(11) . . ?
F1 C1S F3 110.4(11) . . ?
F2 C1S S1 110.2(9) . . ?
F2 C1S F3 108.3(10) . . ?
F3 C1S S1 107.6(7) . . ?
O4S S2 S2 68.1(15) . 2_675 ?
O4S S2 O5S 83.7(17) . . ?
O4S S2 O6S 114.0(18) . . ?
O4S S2 C2S 133(2) . . ?
O4S S2 F5 113.1(15) . . ?
O5S S2 S2 17.4(7) . 2_675 ?
O5S S2 S2 39.0(16) 2_675 2_675 ?
O5S S2 O4S 89(2) 2_675 . ?
O5S S2 O5S 26.0(16) 2_675 . ?
O5S S2 O6S 62.2(17) 2_675 . ?
O5S S2 C2S 117(3) 2_675 . ?
O5S S2 F5 144.5(11) . . ?
O5S S2 F5 156(2) 2_675 . ?
O6S S2 S2 100.9(11) . 2_675 ?
O6S S2 O5S 87.6(11) . . ?
O6S S2 C2S 112(2) . . ?
O6S S2 F5 111.0(13) . . ?
C2S S2 S2 108(2) . 2_675 ?
C2S S2 O5S 104(2) . . ?
C2S S2 F5 41.9(19) . . ?
F5 S2 S2 142.6(11) . 2_675 ?
S2 O4S O5S 31.3(10) . 2_675 ?
S2 O5S S2 124(2) 2_675 . ?
S2 O5S O4S 59.2(17) 2_675 2_675 ?
S2 O5S O5S 134(3) 2_675 2_675 ?
S2 O5S O6S 81.4(19) 2_675 2_675 ?
O4S O5S S2 82.4(14) 2_675 . ?
O5S O5S S2 20.0(11) 2_675 . ?
O5S O5S O4S 102.2(15) 2_675 2_675 ?
O5S O5S O6S 142.6(12) 2_675 2_675 ?
O6S O5S S2 154.0(18) 2_675 . ?
O6S O5S O4S 108.5(18) 2_675 2_675 ?
O5S O6S S2 36.4(10) 2_675 . ?
F4 C2S S2 120(4) . . ?
F4 C2S F5 99(4) . . ?
F4 C2S F6 114(4) . . ?
F5 C2S S2 85(3) . . ?
F6 C2S S2 124(4) . . ?
F6 C2S F5 100(4) . . ?
C2S F5 S2 53.2(16) . . ?
S2B S2B O5SB 130.1(12) 2_675 . ?
S2B S2B O6SB 47.3(7) 2_675 2_675 ?
S2B S2B C2SB 130.7(19) 2_675 . ?
O4SB S2B S2B 64.4(15) 2_675 2_675 ?
O4SB S2B S2B 39.0(11) . 2_675 ?
O4SB S2B O4SB 54(2) 2_675 . ?
O4SB S2B O5SB 65.9(17) 2_675 . ?
O4SB S2B O5SB 104.5(13) . . ?
O4SB S2B O6SB 121.4(16) . . ?
O4SB S2B O6SB 108(2) 2_675 . ?
O4SB S2B O6SB 70.5(11) . 2_675 ?
O4SB S2B O6SB 111.7(17) 2_675 2_675 ?
O4SB S2B C2SB 112.3(18) . . ?
O4SB S2B C2SB 142(2) 2_675 . ?
O5SB S2B O6SB 174.5(13) . 2_675 ?
O5SB S2B C2SB 88.6(19) . . ?
O6SB S2B S2B 82.4(11) . 2_675 ?
O6SB S2B O5SB 117.5(15) . . ?
O6SB S2B O6SB 67.8(13) . 2_675 ?
O6SB S2B C2SB 107.9(18) . . ?
O6SB S2B C2SB 91.0(18) 2_675 . ?
S2B O4SB S2B 76.6(18) 2_675 . ?
S2B O4SB O4SB 82(2) 2_675 2_675 ?
S2B O4SB O5SB 75.9(19) 2_675 2_675 ?
S2B O4SB O5SB 152(2) . 2_675 ?
O4SB O4SB S2B 43.8(13) 2_675 . ?
O4SB O4SB O5SB 127(3) 2_675 2_675 ?
O4SB O5SB S2B 38.2(10) 2_675 . ?
S2B O6SB S2B 50.3(10) . 2_675 ?
F4B C2SB S2B 94(2) . . ?
F5B C2SB S2B 83(2) . . ?
F5B C2SB F4B 159(4) . . ?
F6B C2SB S2B 100(3) . . ?
F6B C2SB F4B 79(3) . . ?
F6B C2SB F5B 123(4) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bc8_f
_database_code_depnum_ccdc_archive 'CCDC 1478823'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_audit_creation_date             2016-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C120 H112 Er0.8 N24 O32 Yb3.2), 3(C F3 O3 S)'
_chemical_formula_sum            'C33 H28 Er0.20 F9 N6 O17 S3 Yb0.80'
_chemical_formula_weight         1219.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Er Yb C10 N2 H10 O11 F9 S3'
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'
Er Er -0.2586 4.9576 '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'
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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   16.7519(3)
_cell_length_b                   13.8277(5)
_cell_length_c                   20.0855(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4652.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.5100
_cell_measurement_theta_min      3.7720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2410
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15503
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.170
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_temperature      190.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00  -49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812 -178.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00  -38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812 -178.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -58.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812   19.0000  -30.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0294228000
_diffrn_orient_matrix_UB_12      0.0327093000
_diffrn_orient_matrix_UB_13      -0.0117867000
_diffrn_orient_matrix_UB_21      0.0287562000
_diffrn_orient_matrix_UB_22      0.0219594000
_diffrn_orient_matrix_UB_23      -0.0210307000
_diffrn_orient_matrix_UB_31      -0.0100398000
_diffrn_orient_matrix_UB_32      -0.0328621000
_diffrn_orient_matrix_UB_33      -0.0257886000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10758
_reflns_number_total             15503
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         15503
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+5.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Yb1, Er1}
3. Uiso/Uaniso restraints and constraints
Uanis(Yb1) = Uanis(Er1)
4. Same fragment restrains
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2, O4S, O5S, O6S, C2S, F4, F5, F6}
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2B, O4SB, O5SB, O6SB, C2SB, F4B, F5B, F6B}
5. Others
 Sof(S2B)=Sof(O4SB)=Sof(O5SB)=Sof(O6SB)=Sof(C2SB)=Sof(F4B)=Sof(F5B)=Sof(F6B)=
 0.5*(1-FVAR(2))
 Sof(S2)=Sof(O4S)=Sof(O5S)=Sof(O6S)=Sof(C2S)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(2)
 Fixed Sof: Yb1(0.4) Er1(0.1)
6.a Rotating group:
 O4W(H4WA,H4WB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.5000 0.65590(3) 0.7500 0.01729(12) Uani 0.8 2 d S T P A 3
Er1 Er 0.5000 0.65590(3) 0.7500 0.01729(12) Uani 0.2 2 d S T P A 4
O4W O 0.5791(2) 0.5156(3) 0.7216(2) 0.0248(9) Uani 1 1 d . . . . .
H4WA H 0.5990 0.4842 0.7629 0.037 Uiso 1 1 d GR . . A .
H4WB H 0.6261 0.5361 0.6950 0.037 Uiso 1 1 d GR . . . .
O1 O 0.5315(3) 0.5893(3) 0.85080(19) 0.0276(10) Uani 1 1 d . . . . .
O2 O 0.6272(2) 0.7054(3) 0.73096(19) 0.0234(9) Uani 1 1 d . . . . .
O3 O 0.5224(2) 0.7860(3) 0.8232(2) 0.0259(10) Uani 1 1 d . . . . .
N1 N 0.5792(3) 0.6094(4) 0.9019(2) 0.0235(11) Uani 1 1 d . . . . .
N2 N 0.6729(3) 0.6889(4) 0.6778(2) 0.0232(11) Uani 1 1 d . . . . .
N3 N 0.5824(3) 0.8493(4) 0.8253(2) 0.0243(11) Uani 1 1 d . . . . .
C1 C 0.5472(4) 0.6188(6) 0.9623(3) 0.0346(17) Uani 1 1 d . . . . .
H1 H 0.4911 0.6143 0.9680 0.041 Uiso 1 1 calc R . . . .
C2 C 0.5960(4) 0.6351(6) 1.0167(3) 0.0401(19) Uani 1 1 d . . . . .
H2 H 0.5727 0.6421 1.0596 0.048 Uiso 1 1 calc R . . . .
C3 C 0.6781(4) 0.6413(5) 1.0100(3) 0.0283(15) Uani 1 1 d . . . . .
C4 C 0.7090(4) 0.6309(5) 0.9460(3) 0.0308(16) Uani 1 1 d . . . . .
H4 H 0.7651 0.6341 0.9392 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6588(4) 0.6160(5) 0.8924(3) 0.0319(16) Uani 1 1 d . . . . .
H5 H 0.6803 0.6104 0.8488 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6471(4) 0.7137(6) 0.6168(3) 0.0345(17) Uani 1 1 d . . . . .
H6 H 0.5959 0.7422 0.6115 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6948(4) 0.6979(6) 0.5621(3) 0.0358(17) Uani 1 1 d . . . . .
H7 H 0.6758 0.7156 0.5192 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7692(4) 0.6571(5) 0.5683(3) 0.0291(15) Uani 1 1 d . . . . .
C9 C 0.7941(4) 0.6349(7) 0.6322(3) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.8459 0.6087 0.6392 0.066 Uiso 1 1 calc R . . . .
C10 C 0.7447(4) 0.6504(7) 0.6856(3) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.7622 0.6332 0.7289 0.062 Uiso 1 1 calc R . . . .
C11 C 0.6053(4) 0.8970(5) 0.7702(3) 0.0275(14) Uani 1 1 d . . . . .
H11 H 0.5764 0.8887 0.7299 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6697(4) 0.9574(5) 0.7718(3) 0.0279(14) Uani 1 1 d . . . . .
H12 H 0.6849 0.9912 0.7327 0.033 Uiso 1 1 calc R . . . .
C13 C 0.7134(3) 0.9701(4) 0.8301(3) 0.0222(13) Uani 1 1 d . . . . .
C14 C 0.6860(4) 0.9229(5) 0.8873(3) 0.0266(14) Uani 1 1 d . . . . .
H14 H 0.7125 0.9324 0.9286 0.032 Uiso 1 1 calc R . . . .
C15 C 0.6208(4) 0.8630(5) 0.8838(3) 0.0268(14) Uani 1 1 d . . . . .
H15 H 0.6025 0.8309 0.9227 0.032 Uiso 1 1 calc R . . . .
S1 S 0.58260(10) 0.34939(13) 0.85889(8) 0.0321(4) Uani 1 1 d D . . . .
O1S O 0.5925(3) 0.3528(5) 0.9292(2) 0.071(2) Uani 1 1 d D . . . .
O2S O 0.5020(2) 0.3635(3) 0.8363(2) 0.0336(11) Uani 1 1 d D . . . .
O3S O 0.6429(3) 0.4019(4) 0.8227(2) 0.0378(12) Uani 1 1 d D . . . .
C1S C 0.6039(6) 0.2250(8) 0.8366(8) 0.092(4) Uani 1 1 d D . . . .
F1 F 0.5554(5) 0.1659(5) 0.8638(6) 0.180(5) Uani 1 1 d D . . . .
F2 F 0.6770(4) 0.2041(5) 0.8558(5) 0.173(4) Uani 1 1 d D . . . .
F3 F 0.5985(5) 0.2127(6) 0.7727(6) 0.151(4) Uani 1 1 d D . . . .
S2 S 0.7136(9) 0.9560(13) 1.0862(8) 0.125(6) Uiso 0.289(7) 1 d D . . B 1
O4S O 0.7094(16) 0.8943(18) 1.1422(11) 0.078(7) Uiso 0.289(7) 1 d D . . B 1
O5S O 0.7612(12) 0.9300(15) 1.0352(9) 0.052(5) Uiso 0.289(7) 1 d D . . B 1
O6S O 0.721(3) 1.068(3) 1.121(2) 0.148(19) Uiso 0.289(7) 1 d D . . B 1
C2S C 0.604(2) 0.981(4) 1.071(3) 0.17(3) Uiso 0.289(7) 1 d D . . B 1
F4 F 0.5742(12) 1.0402(16) 1.1078(10) 0.075(6) Uiso 0.289(7) 1 d D . . B 1
F5 F 0.5821(12) 0.9052(14) 1.0437(9) 0.072(6) Uiso 0.289(7) 1 d D . . B 1
F6 F 0.599(2) 1.060(2) 1.0260(15) 0.161(13) Uiso 0.289(7) 1 d D . . B 1
S2B S 0.7016(9) 1.0219(12) 1.0665(7) 0.079(5) Uiso 0.211(7) 1 d D . . B 2
O4SB O 0.7500 1.0000 1.028(2) 0.182(19) Uiso 0.422(15) 2 d DS T P B 2
O5SB O 0.6643(17) 1.0778(19) 1.0153(13) 0.060(8) Uiso 0.211(7) 1 d D . . B 2
O6SB O 0.748(2) 1.049(2) 1.1274(15) 0.059(10) Uiso 0.211(7) 1 d D . . B 2
C2SB C 0.627(3) 0.930(4) 1.090(3) 0.17(4) Uiso 0.211(7) 1 d D . . B 2
F4B F 0.6262(14) 0.8655(15) 1.0491(10) 0.050(6) Uiso 0.211(7) 1 d D . . B 2
F5B F 0.639(2) 0.876(2) 1.1392(14) 0.099(11) Uiso 0.211(7) 1 d D . . B 2
F6B F 0.5625(12) 0.9871(18) 1.1193(11) 0.051(6) Uiso 0.211(7) 1 d D . . B 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
Yb1 O4W 2.418(4) 4_656 ?
Yb1 O4W 2.418(4) . ?
Yb1 O1 2.286(4) 4_656 ?
Yb1 O1 2.286(4) . ?
Yb1 O2 2.271(4) 4_656 ?
Yb1 O2 2.271(4) . ?
Yb1 O3 2.353(4) 4_656 ?
Yb1 O3 2.353(4) . ?
Er1 O4W 2.418(4) . ?
Er1 O4W 2.418(4) 4_656 ?
Er1 O1 2.286(4) . ?
Er1 O1 2.286(4) 4_656 ?
Er1 O2 2.271(4) 4_656 ?
Er1 O2 2.271(4) . ?
Er1 O3 2.353(4) 4_656 ?
Er1 O3 2.353(4) . ?
O4W H4WA 0.9933 . ?
O4W H4WB 0.9936 . ?
O1 N1 1.330(6) . ?
O2 N2 1.333(6) . ?
O3 N3 1.333(6) . ?
N1 C1 1.333(7) . ?
N1 C5 1.350(8) . ?
N2 C6 1.343(7) . ?
N2 C10 1.324(8) . ?
N3 C11 1.345(7) . ?
N3 C15 1.352(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(9) . ?
C3 C4 1.393(8) . ?
C3 C8 1.484(8) 7_756 ?
C4 H4 0.9500 . ?
C4 C5 1.383(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.376(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(9) . ?
C8 C3 1.484(8) 7_755 ?
C8 C9 1.385(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.364(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(8) . ?
C13 C13 1.479(11) 2_675 ?
C13 C14 1.398(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(8) . ?
C15 H15 0.9500 . ?
S1 O1S 1.422(5) . ?
S1 O2S 1.438(4) . ?
S1 O3S 1.441(5) . ?
S1 C1S 1.813(12) . ?
C1S F1 1.274(13) . ?
C1S F2 1.316(11) . ?
C1S F3 1.298(15) . ?
S2 S2 1.72(3) 2_675 ?
S2 O4S 1.41(3) . ?
S2 O5S 1.93(3) 2_675 ?
S2 O5S 1.35(2) . ?
S2 O6S 1.35(4) 2_675 ?
S2 O6S 1.71(3) . ?
S2 C2S 1.90(4) . ?
O4S O6S 1.34(4) 2_675 ?
O5S S2 1.93(3) 2_675 ?
O5S O6S 1.76(4) 2_675 ?
O6S S2 1.35(4) 2_675 ?
O6S O4S 1.34(4) 2_675 ?
O6S O5S 1.76(4) 2_675 ?
C2S F4 1.20(4) . ?
C2S F5 1.24(4) . ?
C2S F6 1.42(5) . ?
F4 F6 1.72(3) . ?
S2B S2B 1.73(3) 2_675 ?
S2B O4SB 1.16(3) . ?
S2B O5SB 1.43(3) . ?
S2B O6SB 1.78(4) 2_675 ?
S2B O6SB 1.50(3) . ?
S2B C2SB 1.84(4) . ?
O4SB S2B 1.16(3) 2_675 ?
O4SB O5SB 1.81(3) . ?
O4SB O5SB 1.81(3) 2_675 ?
O6SB S2B 1.78(4) 2_675 ?
O6SB O6SB 1.34(6) 2_675 ?
C2SB F4B 1.22(5) . ?
C2SB F5B 1.26(5) . ?
C2SB F6B 1.46(6) . ?

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
O4W Yb1 O4W 73.24(19) 4_656 . ?
O1 Yb1 O4W 76.06(15) 4_656 4_656 ?
O1 Yb1 O4W 66.06(14) . 4_656 ?
O1 Yb1 O4W 76.06(15) . . ?
O1 Yb1 O4W 66.06(14) 4_656 . ?
O1 Yb1 O1 132.5(2) 4_656 . ?
O1 Yb1 O3 73.64(15) 4_656 4_656 ?
O1 Yb1 O3 153.88(15) . 4_656 ?
O1 Yb1 O3 73.64(15) . . ?
O1 Yb1 O3 153.88(15) 4_656 . ?
O2 Yb1 O4W 142.74(14) . 4_656 ?
O2 Yb1 O4W 142.74(15) 4_656 . ?
O2 Yb1 O4W 71.81(14) . . ?
O2 Yb1 O4W 71.81(14) 4_656 4_656 ?
O2 Yb1 O1 100.88(15) . 4_656 ?
O2 Yb1 O1 93.10(15) . . ?
O2 Yb1 O1 100.88(15) 4_656 . ?
O2 Yb1 O1 93.10(15) 4_656 4_656 ?
O2 Yb1 O2 144.9(2) . 4_656 ?
O2 Yb1 O3 74.05(14) . . ?
O2 Yb1 O3 79.28(15) 4_656 . ?
O2 Yb1 O3 74.05(14) 4_656 4_656 ?
O2 Yb1 O3 79.28(15) . 4_656 ?
O3 Yb1 O4W 123.63(13) 4_656 . ?
O3 Yb1 O4W 132.34(14) 4_656 4_656 ?
O3 Yb1 O4W 132.34(14) . . ?
O3 Yb1 O4W 123.63(13) . 4_656 ?
O3 Yb1 O3 80.2(2) 4_656 . ?
O4W Er1 O4W 73.24(19) 4_656 . ?
O1 Er1 O4W 76.06(15) 4_656 4_656 ?
O1 Er1 O4W 76.06(15) . . ?
O1 Er1 O4W 66.06(14) . 4_656 ?
O1 Er1 O4W 66.06(14) 4_656 . ?
O1 Er1 O1 132.5(2) 4_656 . ?
O1 Er1 O3 73.64(15) . . ?
O1 Er1 O3 73.64(15) 4_656 4_656 ?
O1 Er1 O3 153.88(15) 4_656 . ?
O1 Er1 O3 153.88(15) . 4_656 ?
O2 Er1 O4W 71.81(14) 4_656 4_656 ?
O2 Er1 O4W 71.81(14) . . ?
O2 Er1 O4W 142.74(14) . 4_656 ?
O2 Er1 O4W 142.74(15) 4_656 . ?
O2 Er1 O1 100.88(15) . 4_656 ?
O2 Er1 O1 93.10(15) 4_656 4_656 ?
O2 Er1 O1 93.10(15) . . ?
O2 Er1 O1 100.88(15) 4_656 . ?
O2 Er1 O2 144.9(2) . 4_656 ?
O2 Er1 O3 79.28(15) . 4_656 ?
O2 Er1 O3 79.28(15) 4_656 . ?
O2 Er1 O3 74.05(14) 4_656 4_656 ?
O2 Er1 O3 74.05(14) . . ?
O3 Er1 O4W 123.63(13) 4_656 . ?
O3 Er1 O4W 132.34(14) 4_656 4_656 ?
O3 Er1 O4W 132.34(14) . . ?
O3 Er1 O4W 123.63(13) . 4_656 ?
O3 Er1 O3 80.2(2) 4_656 . ?
Yb1 O4W H4WA 109.7 . . ?
Yb1 O4W H4WB 109.4 . . ?
Er1 O4W H4WA 109.7 . . ?
Er1 O4W H4WB 109.4 . . ?
H4WA O4W H4WB 107.9 . . ?
N1 O1 Yb1 137.5(4) . . ?
N1 O1 Er1 137.5(4) . . ?
N2 O2 Yb1 128.5(3) . . ?
N2 O2 Er1 128.5(3) . . ?
N3 O3 Yb1 130.0(3) . . ?
N3 O3 Er1 130.0(3) . . ?
O1 N1 C1 118.8(5) . . ?
O1 N1 C5 119.9(5) . . ?
C1 N1 C5 121.2(5) . . ?
O2 N2 C6 120.2(5) . . ?
C10 N2 O2 119.7(5) . . ?
C10 N2 C6 120.1(5) . . ?
O3 N3 C11 120.7(5) . . ?
O3 N3 C15 118.6(5) . . ?
C11 N3 C15 120.7(5) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.9(6) . . ?
C2 C1 H1 120.1 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(6) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 117.0(6) . . ?
C2 C3 C8 121.6(6) . 7_756 ?
C4 C3 C8 121.4(6) . 7_756 ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.1(6) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N2 C6 H6 119.9 . . ?
N2 C6 C7 120.1(6) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 121.9(6) . 7_755 ?
C7 C8 C9 116.7(6) . . ?
C9 C8 C3 121.3(6) . 7_755 ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 121.3(6) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N3 C11 H11 119.8 . . ?
N3 C11 C12 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(6) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C13 120.5(4) . 2_675 ?
C12 C13 C14 117.3(5) . . ?
C14 C13 C13 122.2(4) . 2_675 ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 120.5(6) . . ?
N3 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O1S S1 O2S 114.7(3) . . ?
O1S S1 O3S 113.7(3) . . ?
O1S S1 C1S 104.7(6) . . ?
O2S S1 O3S 115.5(3) . . ?
O2S S1 C1S 103.6(4) . . ?
O3S S1 C1S 102.5(5) . . ?
F1 C1S S1 112.1(10) . . ?
F1 C1S F2 109.0(11) . . ?
F1 C1S F3 107.3(12) . . ?
F2 C1S S1 108.6(9) . . ?
F3 C1S S1 110.8(9) . . ?
F3 C1S F2 108.9(12) . . ?
S2 S2 O5S 42.9(8) 2_675 2_675 ?
S2 S2 C2S 124(2) 2_675 . ?
O4S S2 S2 117.5(14) . 2_675 ?
O4S S2 O5S 158.1(16) . 2_675 ?
O4S S2 O6S 103(2) . . ?
O4S S2 C2S 101(2) . . ?
O5S S2 S2 76.7(12) . 2_675 ?
O5S S2 O4S 118.2(17) . . ?
O5S S2 O5S 71.7(16) . 2_675 ?
O5S S2 O6S 81(2) . 2_675 ?
O5S S2 O6S 121(2) . . ?
O5S S2 C2S 120(2) . . ?
O6S S2 S2 66.5(17) 2_675 2_675 ?
O6S S2 S2 46.2(16) . 2_675 ?
O6S S2 O4S 58.1(19) 2_675 . ?
O6S S2 O5S 107.9(19) 2_675 2_675 ?
O6S S2 O5S 57.4(16) . 2_675 ?
O6S S2 O6S 87(3) 2_675 . ?
O6S S2 C2S 88(2) . . ?
O6S S2 C2S 157(3) 2_675 . ?
C2S S2 O5S 89(2) . 2_675 ?
O6S O4S S2 58.4(19) 2_675 . ?
S2 O5S S2 60.4(13) . 2_675 ?
S2 O5S O6S 49.3(15) . 2_675 ?
O6S O5S S2 55.2(13) 2_675 2_675 ?
S2 O6S S2 67(2) 2_675 . ?
S2 O6S O5S 49.3(16) 2_675 2_675 ?
S2 O6S O5S 67.4(17) . 2_675 ?
O4S O6S S2 63(2) 2_675 2_675 ?
O4S O6S S2 123(3) 2_675 . ?
O4S O6S O5S 99(3) 2_675 2_675 ?
F4 C2S S2 115(3) . . ?
F4 C2S F5 137(4) . . ?
F4 C2S F6 81(3) . . ?
F5 C2S S2 101(3) . . ?
F5 C2S F6 110(4) . . ?
F6 C2S S2 107(3) . . ?
C2S F4 F6 55(3) . . ?
C2S F6 F4 44(2) . . ?
S2B S2B O6SB 50.6(11) 2_675 2_675 ?
S2B S2B C2SB 113(2) 2_675 . ?
O4SB S2B S2B 41.7(18) . 2_675 ?
O4SB S2B O5SB 88.3(19) . . ?
O4SB S2B O6SB 104(2) . . ?
O4SB S2B O6SB 89(2) . 2_675 ?
O4SB S2B C2SB 118(2) . . ?
O5SB S2B S2B 126.8(14) . 2_675 ?
O5SB S2B O6SB 133(2) . . ?
O5SB S2B O6SB 177.4(19) . 2_675 ?
O5SB S2B C2SB 105(2) . . ?
O6SB S2B S2B 66.2(17) . 2_675 ?
O6SB S2B O6SB 48(2) . 2_675 ?
O6SB S2B C2SB 76(3) 2_675 . ?
O6SB S2B C2SB 108(2) . . ?
S2B O4SB S2B 97(4) . 2_675 ?
S2B O4SB O5SB 52.0(11) . . ?
S2B O4SB O5SB 143(3) 2_675 . ?
S2B O4SB O5SB 52.0(11) 2_675 2_675 ?
S2B O4SB O5SB 143(3) . 2_675 ?
O5SB O4SB O5SB 164(3) 2_675 . ?
S2B O5SB O4SB 39.7(14) . . ?
S2B O6SB S2B 63.2(16) . 2_675 ?
O6SB O6SB S2B 55.4(18) 2_675 2_675 ?
O6SB O6SB S2B 77(2) 2_675 . ?
F4B C2SB S2B 110(3) . . ?
F4B C2SB F5B 95(4) . . ?
F4B C2SB F6B 131(5) . . ?
F5B C2SB S2B 121(4) . . ?
F5B C2SB F6B 97(4) . . ?
F6B C2SB S2B 104(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bc6
_database_code_depnum_ccdc_archive 'CCDC 1478824'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_audit_creation_date             2016-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C120 H112 Er0.2 N24 O32 Yb3.8), 3(C F3 O3 S)'
_chemical_formula_sum            'C33 H28 Er0.05 F9 N6 O17 S3 Yb0.95'
_chemical_formula_weight         1220.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Er Yb C10 N2 H10 O11 F9 S3'
_chemical_oxdiff_usercomment     '80Yb 20 9.110885E+178r'
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'
Er Er -0.2586 4.9576 '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'
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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   16.7310(2)
_cell_length_b                   13.8411(4)
_cell_length_c                   20.0979(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4654.18(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3526
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9750
_cell_measurement_theta_min      3.7690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13637
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.175
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -78.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7374    0.0000  -90.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00  -62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7374 -178.0000   60.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0268274000
_diffrn_orient_matrix_UB_12      -0.0195333000
_diffrn_orient_matrix_UB_13      0.0238247000
_diffrn_orient_matrix_UB_21      0.0323024000
_diffrn_orient_matrix_UB_22      0.0236800000
_diffrn_orient_matrix_UB_23      -0.0159376000
_diffrn_orient_matrix_UB_31      -0.0058825000
_diffrn_orient_matrix_UB_32      0.0410570000
_diffrn_orient_matrix_UB_33      0.0205605000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9744
_reflns_number_total             13637
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         13637
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+7.1626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Er1, Yb1}
3. Uiso/Uaniso restraints and constraints
Uanis(Er1) = Uanis(Yb1)
4. Same fragment restrains
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2, O4S, O5S, O6S, C2S, F4, F5, F6}
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2B, O4SB, O5SB, O6SB, C2SB, F4B, F5B, F6B}
5. Others
 Sof(S2B)=Sof(O4SB)=Sof(O5SB)=Sof(O6SB)=Sof(C2SB)=Sof(F4B)=Sof(F5B)=Sof(F6B)=
 0.5*(1-FVAR(2))
 Sof(S2)=Sof(O4S)=Sof(O5S)=Sof(O6S)=Sof(C2S)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(2)
 Fixed Sof: Er1(0.025) Yb1(0.475)
6.a Rotating group:
 O4W(H4WA,H4WB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.5000 0.65562(2) 0.7500 0.01797(11) Uani 0.05 2 d S T P A 3
Yb1 Yb 0.5000 0.65562(2) 0.7500 0.01797(11) Uani 0.95 2 d S T P A 4
O4W O 0.5798(2) 0.5168(3) 0.77803(19) 0.0256(9) Uani 1 1 d . . . . .
H4WA H 0.5986 0.4875 0.7419 0.038 Uiso 1 1 d GR . . A .
H4WB H 0.5512 0.4736 0.8005 0.038 Uiso 1 1 d GR . . . .
O1 O 0.6270(2) 0.7050(3) 0.76944(18) 0.0258(9) Uani 1 1 d . . . . .
O2 O 0.5311(2) 0.5892(3) 0.64909(18) 0.0292(9) Uani 1 1 d . . . . .
O3 O 0.5224(2) 0.7852(3) 0.67699(19) 0.0278(9) Uani 1 1 d . . . . .
N1 N 0.6728(3) 0.6883(3) 0.8222(2) 0.0243(11) Uani 1 1 d . . . . .
N2 N 0.5791(3) 0.6091(3) 0.5983(2) 0.0246(10) Uani 1 1 d . . . . .
N3 N 0.5828(3) 0.8487(3) 0.6751(2) 0.0249(11) Uani 1 1 d . . . . .
C1 C 0.6471(4) 0.7126(5) 0.8831(3) 0.0359(15) Uani 1 1 d . . . . .
H1 H 0.5969 0.7403 0.8881 0.043 Uiso 1 1 calc R . . . .
C2 C 0.6939(4) 0.6972(5) 0.9382(3) 0.0378(16) Uani 1 1 d . . . . .
H2 H 0.6749 0.7141 0.9801 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7695(4) 0.6564(4) 0.9320(3) 0.0307(14) Uani 1 1 d . . . . .
C4 C 0.7938(4) 0.6337(6) 0.8682(3) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.8442 0.6070 0.8613 0.068 Uiso 1 1 calc R . . . .
C5 C 0.7445(4) 0.6502(5) 0.8146(3) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.7621 0.6342 0.7721 0.061 Uiso 1 1 calc R . . . .
C6 C 0.6589(4) 0.6156(4) 0.6074(3) 0.0304(14) Uani 1 1 d . . . . .
H6 H 0.6802 0.6099 0.6500 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7086(4) 0.6308(4) 0.5540(3) 0.0328(15) Uani 1 1 d . . . . .
H7 H 0.7635 0.6349 0.5607 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6777(4) 0.6401(4) 0.4902(3) 0.0290(14) Uani 1 1 d . . . . .
C9 C 0.5956(4) 0.6340(5) 0.4833(3) 0.0408(17) Uani 1 1 d . . . . .
H9 H 0.5729 0.6407 0.4413 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5471(4) 0.6183(5) 0.5375(3) 0.0351(15) Uani 1 1 d . . . . .
H10 H 0.4920 0.6140 0.5319 0.042 Uiso 1 1 calc R . . . .
C11 C 0.6207(4) 0.8629(4) 0.6166(3) 0.0275(13) Uani 1 1 d . . . . .
H11 H 0.6026 0.8321 0.5783 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6860(4) 0.9231(4) 0.6137(3) 0.0296(14) Uani 1 1 d . . . . .
H12 H 0.7120 0.9328 0.5733 0.036 Uiso 1 1 calc R . . . .
C13 C 0.7134(3) 0.9695(4) 0.6705(3) 0.0245(12) Uani 1 1 d . . . . .
C14 C 0.6701(4) 0.9569(4) 0.7277(3) 0.0290(13) Uani 1 1 d . . . . .
H14 H 0.6849 0.9902 0.7659 0.035 Uiso 1 1 calc R . . . .
C15 C 0.6054(4) 0.8962(4) 0.7299(3) 0.0279(13) Uani 1 1 d . . . . .
H15 H 0.5772 0.8881 0.7694 0.033 Uiso 1 1 calc R . . . .
S1 S 0.58259(9) 0.34935(12) 0.64117(8) 0.0334(4) Uani 1 1 d D . . . .
O1S O 0.5020(2) 0.3634(3) 0.6637(2) 0.0341(10) Uani 1 1 d D . . . .
O2S O 0.6430(2) 0.4020(3) 0.6773(2) 0.0400(11) Uani 1 1 d D . . . .
O3S O 0.5927(3) 0.3522(4) 0.5706(2) 0.0703(17) Uani 1 1 d D . . . .
C1S C 0.6037(6) 0.2238(7) 0.6654(9) 0.101(4) Uani 1 1 d D . . . .
F1 F 0.5982(5) 0.2139(6) 0.7288(5) 0.153(4) Uani 1 1 d D . . . .
F2 F 0.6769(4) 0.2040(4) 0.6449(5) 0.173(4) Uani 1 1 d D . . . .
F3 F 0.5545(5) 0.1661(4) 0.6366(6) 0.181(5) Uani 1 1 d D . . . .
S2 S 0.7066(7) 1.0165(9) 0.4315(6) 0.094(4) Uiso 0.276(6) 1 d D . . B 1
O4S O 0.6732(17) 1.0739(16) 0.4825(12) 0.087(8) Uiso 0.276(6) 1 d D . . B 1
O5S O 0.7283(15) 1.0720(16) 0.3729(11) 0.072(7) Uiso 0.276(6) 1 d D . . B 1
O6S O 0.7606(12) 0.9500(15) 0.4665(10) 0.051(5) Uiso 0.276(6) 1 d D . . B 1
C2S C 0.612(3) 0.944(3) 0.410(3) 0.21(3) Uiso 0.276(6) 1 d D . . B 1
F4 F 0.5607(10) 0.9950(13) 0.3823(8) 0.059(5) Uiso 0.276(6) 1 d D . . B 1
F5 F 0.6220(11) 0.8660(11) 0.4512(8) 0.063(5) Uiso 0.276(6) 1 d D . . B 1
F6 F 0.6429(16) 0.8745(16) 0.3628(12) 0.113(8) Uiso 0.276(6) 1 d D . . B 1
S2B S 0.7043(11) 0.9432(14) 0.4177(9) 0.116(7) Uiso 0.224(6) 1 d D . . B 2
O4SB O 0.7083(15) 0.8930(16) 0.3564(11) 0.056(7) Uiso 0.224(6) 1 d D . . B 2
O5SB O 0.760(2) 1.0359(17) 0.3876(14) 0.065(9) Uiso 0.224(6) 1 d D . . B 2
O6SB O 0.744(3) 0.894(4) 0.464(2) 0.17(2) Uiso 0.224(6) 1 d D . . B 2
C2SB C 0.608(2) 1.000(3) 0.428(2) 0.12(2) Uiso 0.224(6) 1 d D . . B 2
F4B F 0.5743(13) 1.0479(16) 0.3941(10) 0.061(6) Uiso 0.224(6) 1 d D . . B 2
F5B F 0.608(2) 1.0615(19) 0.4788(14) 0.114(10) Uiso 0.224(6) 1 d D . . B 2
F6B F 0.5793(13) 0.9098(14) 0.4576(10) 0.059(6) Uiso 0.224(6) 1 d D . . B 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
Er1 O4W 2.407(4) . ?
Er1 O4W 2.407(4) 4_656 ?
Er1 O1 2.265(4) 4_656 ?
Er1 O1 2.265(4) . ?
Er1 O2 2.287(4) 4_656 ?
Er1 O2 2.287(4) . ?
Er1 O3 2.347(4) . ?
Er1 O3 2.347(4) 4_656 ?
Yb1 O4W 2.407(4) . ?
Yb1 O4W 2.407(4) 4_656 ?
Yb1 O1 2.265(4) 4_656 ?
Yb1 O1 2.265(4) . ?
Yb1 O2 2.287(4) 4_656 ?
Yb1 O2 2.287(4) . ?
Yb1 O3 2.347(4) 4_656 ?
Yb1 O3 2.347(4) . ?
O4W H4WA 0.8892 . ?
O4W H4WB 0.8883 . ?
O1 N1 1.329(5) . ?
O2 N2 1.328(5) . ?
O3 N3 1.340(6) . ?
N1 C1 1.339(7) . ?
N1 C5 1.319(7) . ?
N2 C6 1.351(7) . ?
N2 C10 1.340(7) . ?
N3 C11 1.351(7) . ?
N3 C15 1.337(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(8) . ?
C3 C4 1.381(8) . ?
C3 C8 1.483(8) 7_756 ?
C4 H4 0.9300 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.374(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(8) . ?
C8 C3 1.483(8) 7_755 ?
C8 C9 1.383(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C13 C13 1.488(11) 2_675 ?
C13 C14 1.371(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(8) . ?
C15 H15 0.9300 . ?
S1 O1S 1.435(4) . ?
S1 O2S 1.443(4) . ?
S1 O3S 1.429(5) . ?
S1 C1S 1.839(11) . ?
C1S F1 1.286(15) . ?
C1S F2 1.320(11) . ?
C1S F3 1.285(14) . ?
S2 S2 1.52(2) 2_675 ?
S2 O4S 1.41(2) . ?
S2 O5S 1.45(2) . ?
S2 O5S 2.02(3) 2_675 ?
S2 O6S 1.00(2) 2_675 ?
S2 O6S 1.469(19) . ?
S2 C2S 1.93(4) . ?
O4S O6S 1.20(3) 2_675 ?
O5S S2 2.02(3) 2_675 ?
O6S S2 1.00(2) 2_675 ?
O6S O4S 1.20(3) 2_675 ?
O6S O6S 1.43(4) 2_675 ?
C2S F4 1.24(4) . ?
C2S F5 1.37(4) . ?
C2S F6 1.44(5) . ?
S2B S2B 2.19(4) 2_675 ?
S2B O4SB 1.42(2) . ?
S2B O5SB 0.90(3) 2_675 ?
S2B O5SB 1.70(3) . ?
S2B O6SB 1.33(3) . ?
S2B C2SB 1.80(4) . ?
O4SB O5SB 1.28(3) 2_675 ?
O5SB S2B 0.90(3) 2_675 ?
O5SB O4SB 1.28(3) 2_675 ?
O5SB O5SB 1.05(4) 2_675 ?
O6SB F6B 2.77(4) . ?
C2SB F4B 1.11(4) . ?
C2SB F5B 1.32(4) . ?
C2SB F6B 1.46(5) . ?

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
O4W Er1 O4W 74.02(18) 4_656 . ?
O1 Er1 O4W 143.25(13) 4_656 . ?
O1 Er1 O4W 71.36(13) 4_656 4_656 ?
O1 Er1 O4W 71.37(13) . . ?
O1 Er1 O4W 143.25(13) . 4_656 ?
O1 Er1 O1 144.9(2) . 4_656 ?
O1 Er1 O2 100.45(14) . 4_656 ?
O1 Er1 O2 93.51(14) . . ?
O1 Er1 O2 100.45(14) 4_656 . ?
O1 Er1 O2 93.51(14) 4_656 4_656 ?
O1 Er1 O3 79.12(14) 4_656 . ?
O1 Er1 O3 79.12(14) . 4_656 ?
O1 Er1 O3 74.21(13) 4_656 4_656 ?
O1 Er1 O3 74.21(13) . . ?
O2 Er1 O4W 66.24(14) 4_656 . ?
O2 Er1 O4W 76.13(14) . . ?
O2 Er1 O4W 66.24(14) . 4_656 ?
O2 Er1 O4W 76.14(14) 4_656 4_656 ?
O2 Er1 O2 132.55(19) . 4_656 ?
O2 Er1 O3 73.54(14) 4_656 4_656 ?
O2 Er1 O3 153.90(14) 4_656 . ?
O2 Er1 O3 153.90(14) . 4_656 ?
O2 Er1 O3 73.54(14) . . ?
O3 Er1 O4W 123.51(13) . 4_656 ?
O3 Er1 O4W 131.92(14) 4_656 4_656 ?
O3 Er1 O4W 123.51(13) 4_656 . ?
O3 Er1 O4W 131.92(14) . . ?
O3 Er1 O3 80.4(2) 4_656 . ?
O4W Yb1 O4W 74.02(18) 4_656 . ?
O1 Yb1 O4W 71.36(13) 4_656 4_656 ?
O1 Yb1 O4W 71.37(13) . . ?
O1 Yb1 O4W 143.25(13) . 4_656 ?
O1 Yb1 O4W 143.25(13) 4_656 . ?
O1 Yb1 O1 144.9(2) . 4_656 ?
O1 Yb1 O2 100.45(14) 4_656 . ?
O1 Yb1 O2 100.45(14) . 4_656 ?
O1 Yb1 O2 93.51(14) 4_656 4_656 ?
O1 Yb1 O2 93.51(14) . . ?
O1 Yb1 O3 74.21(13) 4_656 4_656 ?
O1 Yb1 O3 79.12(14) 4_656 . ?
O1 Yb1 O3 79.12(14) . 4_656 ?
O1 Yb1 O3 74.21(13) . . ?
O2 Yb1 O4W 66.24(14) 4_656 . ?
O2 Yb1 O4W 76.13(14) . . ?
O2 Yb1 O4W 66.24(14) . 4_656 ?
O2 Yb1 O4W 76.14(14) 4_656 4_656 ?
O2 Yb1 O2 132.55(19) . 4_656 ?
O2 Yb1 O3 73.54(14) 4_656 4_656 ?
O2 Yb1 O3 153.90(14) 4_656 . ?
O2 Yb1 O3 153.90(14) . 4_656 ?
O2 Yb1 O3 73.54(14) . . ?
O3 Yb1 O4W 123.51(13) 4_656 . ?
O3 Yb1 O4W 131.92(14) 4_656 4_656 ?
O3 Yb1 O4W 131.92(14) . . ?
O3 Yb1 O4W 123.51(13) . 4_656 ?
O3 Yb1 O3 80.4(2) 4_656 . ?
Er1 O4W H4WA 111.6 . . ?
Er1 O4W H4WB 110.9 . . ?
Yb1 O4W H4WA 111.6 . . ?
Yb1 O4W H4WB 110.9 . . ?
H4WA O4W H4WB 107.4 . . ?
N1 O1 Er1 128.8(3) . . ?
N1 O1 Yb1 128.8(3) . . ?
N2 O2 Er1 137.3(3) . . ?
N2 O2 Yb1 137.3(3) . . ?
N3 O3 Er1 129.7(3) . . ?
N3 O3 Yb1 129.7(3) . . ?
O1 N1 C1 120.0(4) . . ?
C5 N1 O1 120.1(5) . . ?
C5 N1 C1 119.8(5) . . ?
O2 N2 C6 120.5(5) . . ?
O2 N2 C10 118.7(5) . . ?
C10 N2 C6 120.8(5) . . ?
O3 N3 C11 118.3(5) . . ?
C15 N3 O3 120.9(5) . . ?
C15 N3 C11 120.8(5) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.0(6) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C8 122.1(6) . 7_756 ?
C4 C3 C2 116.4(6) . . ?
C4 C3 C8 121.5(5) . 7_756 ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 121.5(6) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N2 C6 H6 119.9 . . ?
N2 C6 C7 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 121.4(5) . 7_755 ?
C9 C8 C3 121.4(6) . 7_755 ?
C9 C8 C7 117.1(6) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.5 . . ?
N2 C10 C9 120.1(6) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N3 C11 H11 120.1 . . ?
N3 C11 C12 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(6) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C13 122.3(4) . 2_675 ?
C14 C13 C12 117.2(5) . . ?
C14 C13 C13 120.5(4) . 2_675 ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14 119.3 . . ?
N3 C15 C14 119.9(6) . . ?
N3 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O1S S1 O2S 115.5(3) . . ?
O1S S1 C1S 103.0(4) . . ?
O2S S1 C1S 102.1(5) . . ?
O3S S1 O1S 114.9(3) . . ?
O3S S1 O2S 113.7(3) . . ?
O3S S1 C1S 105.4(6) . . ?
F1 C1S S1 110.4(9) . . ?
F1 C1S F2 110.7(13) . . ?
F2 C1S S1 107.0(8) . . ?
F3 C1S S1 110.2(10) . . ?
F3 C1S F1 109.5(12) . . ?
F3 C1S F2 109.0(11) . . ?
S2 S2 O5S 45.8(8) 2_675 2_675 ?
S2 S2 C2S 129(2) 2_675 . ?
O4S S2 S2 123.1(14) . 2_675 ?
O4S S2 O5S 168.1(15) . 2_675 ?
O4S S2 O5S 112.9(15) . . ?
O4S S2 O6S 104.4(14) . . ?
O4S S2 C2S 98(2) . . ?
O5S S2 S2 85.5(13) . 2_675 ?
O5S S2 O5S 73.4(16) . 2_675 ?
O5S S2 O6S 124.5(16) . . ?
O5S S2 C2S 107.4(19) . . ?
O6S S2 S2 67.6(14) 2_675 2_675 ?
O6S S2 S2 39.2(10) . 2_675 ?
O6S S2 O4S 56.5(15) 2_675 . ?
O6S S2 O5S 64.3(10) . 2_675 ?
O6S S2 O5S 100.7(18) 2_675 . ?
O6S S2 O5S 113.2(16) 2_675 2_675 ?
O6S S2 O6S 68(2) 2_675 . ?
O6S S2 C2S 148(2) 2_675 . ?
O6S S2 C2S 106.7(17) . . ?
C2S S2 O5S 89.7(19) . 2_675 ?
O6S O4S S2 44.3(13) 2_675 . ?
S2 O5S S2 48.7(11) . 2_675 ?
S2 O6S S2 73.2(17) 2_675 . ?
S2 O6S O4S 79(2) 2_675 2_675 ?
S2 O6S O6S 71.8(18) 2_675 2_675 ?
S2 O6S O6S 40.5(10) . 2_675 ?
O4S O6S S2 150(2) 2_675 . ?
O4S O6S O6S 120(3) 2_675 2_675 ?
F4 C2S S2 112(3) . . ?
F4 C2S F5 144(4) . . ?
F4 C2S F6 110(4) . . ?
F5 C2S S2 100(2) . . ?
F5 C2S F6 80(3) . . ?
F6 C2S S2 101(3) . . ?
O4SB S2B S2B 108.6(14) . 2_675 ?
O4SB S2B O5SB 92.0(15) . . ?
O4SB S2B O6SB 110(3) . . ?
O4SB S2B C2SB 111(2) . . ?
O5SB S2B S2B 46(2) 2_675 2_675 ?
O5SB S2B S2B 22.5(12) . 2_675 ?
O5SB S2B O4SB 63(2) 2_675 . ?
O5SB S2B O5SB 32(2) 2_675 . ?
O5SB S2B O6SB 107(3) 2_675 . ?
O5SB S2B C2SB 122(3) 2_675 . ?
O5SB S2B C2SB 101.4(18) . . ?
O6SB S2B S2B 91(2) . 2_675 ?
O6SB S2B O5SB 111(3) . . ?
O6SB S2B C2SB 126(3) . . ?
C2SB S2B S2B 108(2) . 2_675 ?
O5SB O4SB S2B 38.7(14) 2_675 . ?
S2B O5SB S2B 112(3) 2_675 . ?
S2B O5SB O4SB 79(2) 2_675 2_675 ?
S2B O5SB O5SB 121(4) 2_675 2_675 ?
O4SB O5SB S2B 169(3) 2_675 . ?
O5SB O5SB S2B 27(2) 2_675 . ?
O5SB O5SB O4SB 149(2) 2_675 2_675 ?
S2B O6SB F6B 55.1(18) . . ?
F4B C2SB S2B 130(4) . . ?
F4B C2SB F5B 95(3) . . ?
F4B C2SB F6B 126(4) . . ?
F5B C2SB S2B 112(3) . . ?
F5B C2SB F6B 104(3) . . ?
F6B C2SB S2B 88(2) . . ?
C2SB F6B O6SB 75.8(18) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bc18_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1478825'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_audit_creation_date             2016-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C120 H112 N24 O32 Yb4), 3(C F3 O3 S)'
_chemical_formula_sum            'C33 H28 F9 N6 O17 S3 Yb'
_chemical_formula_weight         1220.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 N8 H20 S3 O12 F9 Yb'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   16.7217(7)
_cell_length_b                   13.8732(7)
_cell_length_c                   20.1258(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4668.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2907
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.6250
_cell_measurement_theta_min      3.8310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10357
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.086
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_temperature      190.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00  -35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812 -178.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00  -53.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812  178.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00  -35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812 -178.0000  -90.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0211333000
_diffrn_orient_matrix_UB_12      -0.0350677000
_diffrn_orient_matrix_UB_13      -0.0188095000
_diffrn_orient_matrix_UB_21      -0.0324471000
_diffrn_orient_matrix_UB_22      -0.0324080000
_diffrn_orient_matrix_UB_23      0.0033346000
_diffrn_orient_matrix_UB_31      -0.0170872000
_diffrn_orient_matrix_UB_32      0.0184215000
_diffrn_orient_matrix_UB_33      -0.0296451000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5082 5493 7866
2 0.4918 5591 7866

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6110
_reflns_number_total             10357
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         10357
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1112P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4946(17) 0.5054(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Same fragment restrains
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2, O4S, O5S, O6S, C2S, F4, F5, F6}
{S1, O1S, O2S, O3S, C1S, F1, F2, F3} sigma for 1-2: 0.05, 1-3: 0.05
as
{S2B, O4SB, O5SB, O6SB, C2SB, F4B, F5B, F6B}
4. Others
 Sof(S2B)=Sof(O4SB)=Sof(O5SB)=Sof(O6SB)=Sof(C2SB)=Sof(F4B)=Sof(F5B)=Sof(F6B)=
 0.5*(1-FVAR(2))
 Sof(S2)=Sof(O4S)=Sof(O5S)=Sof(O6S)=Sof(C2S)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(2)
5.a Rotating group:
 O4W(H4WA,H4WB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.5000 0.65520(3) 0.7500 0.01573(16) Uani 1 2 d S T P . .
O4W O 0.5800(3) 0.5163(4) 0.7220(3) 0.0218(12) Uani 1 1 d . . . . .
H4WA H 0.5542 0.4707 0.6914 0.033 Uiso 1 1 d GR . . . .
H4WB H 0.5950 0.4765 0.7602 0.033 Uiso 1 1 d GR . . . .
O1 O 0.6271(3) 0.7041(4) 0.7296(3) 0.0206(12) Uani 1 1 d . . . . .
O2 O 0.5227(3) 0.7849(4) 0.8229(3) 0.0248(13) Uani 1 1 d . . . . .
O3 O 0.9693(3) 0.5891(4) 0.3506(3) 0.0236(12) Uani 1 1 d . . . . .
N1 N 0.6727(4) 0.6870(5) 0.6778(3) 0.0237(15) Uani 1 1 d . . . . .
N2 N 0.5828(4) 0.8483(5) 0.8256(3) 0.0216(15) Uani 1 1 d . . . . .
N3 N 0.9207(4) 0.6089(5) 0.4018(3) 0.0233(15) Uani 1 1 d . . . . .
C1 C 0.7441(5) 0.6502(8) 0.6860(5) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.7623 0.6351 0.7295 0.058 Uiso 1 1 calc R . . . .
C2 C 0.7938(5) 0.6330(9) 0.6315(5) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.8451 0.6053 0.6382 0.066 Uiso 1 1 calc R . . . .
C3 C 0.7692(5) 0.6558(7) 0.5680(4) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.6940(5) 0.6951(8) 0.5619(5) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.6745 0.7114 0.5191 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6472(5) 0.7110(7) 0.6159(4) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.5959 0.7394 0.6103 0.034 Uiso 1 1 calc R . . . .
C6 C 0.9044(5) 0.6326(8) 0.5162(4) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.9278 0.6385 0.5590 0.049 Uiso 1 1 calc R . . . .
C7 C 0.9520(5) 0.6171(8) 0.4624(4) 0.035(2) Uani 1 1 d . . . . .
H7 H 1.0082 0.6120 0.4681 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8222(5) 0.6399(7) 0.5094(4) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.8413(5) 0.6150(7) 0.3921(4) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.8195 0.6089 0.3487 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7916(5) 0.6302(7) 0.4463(4) 0.029(2) Uani 1 1 d . . . . .
H10 H 0.7354 0.6341 0.4397 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6056(5) 0.8966(6) 0.7700(4) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.5760 0.8889 0.7300 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6706(5) 0.9559(6) 0.7713(5) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.6869 0.9881 0.7319 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7127(4) 0.9695(6) 0.8292(4) 0.0204(17) Uani 1 1 d . . . . .
C14 C 0.6864(5) 0.9229(6) 0.8862(4) 0.0254(19) Uani 1 1 d . . . . .
H14 H 0.7133 0.9326 0.9272 0.030 Uiso 1 1 calc R . . . .
C15 C 0.6218(5) 0.8630(6) 0.8831(4) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.6041 0.8312 0.9222 0.033 Uiso 1 1 calc R . . . .
S1 S 0.58282(12) 0.34957(17) 0.85899(12) 0.0292(5) Uani 1 1 d D . . . .
O1S O 0.5021(3) 0.3636(4) 0.8364(3) 0.0302(14) Uani 1 1 d D . . . .
O2S O 0.6432(3) 0.4014(5) 0.8227(3) 0.0365(15) Uani 1 1 d D . . . .
O3S O 0.5922(4) 0.3528(7) 0.9283(4) 0.067(3) Uani 1 1 d D . . . .
C1S C 0.6041(8) 0.2269(10) 0.8318(11) 0.091(6) Uani 1 1 d D . . . .
F1 F 0.5984(7) 0.2150(9) 0.7709(8) 0.148(5) Uani 1 1 d D . . . .
F2 F 0.6780(5) 0.2049(6) 0.8547(8) 0.183(6) Uani 1 1 d D . . . .
F3 F 0.5546(7) 0.1663(6) 0.8609(9) 0.177(7) Uani 1 1 d D . . . .
S2 S 0.7083(10) 0.9947(16) 1.0781(11) 0.133(8) Uiso 0.296(8) 1 d D . . A 1
O4S O 0.7500 1.0000 1.027(2) 0.25(3) Uiso 0.591(17) 2 d DS T P A 1
O5S O 0.711(2) 0.903(2) 1.1395(17) 0.098(12) Uiso 0.296(8) 1 d D . . A 1
O6S O 0.7504(17) 1.0525(18) 1.1227(14) 0.062(8) Uiso 0.296(8) 1 d D . . A 1
C2S C 0.604(2) 0.976(4) 1.078(2) 0.13(2) Uiso 0.296(8) 1 d D . . A 1
F4 F 0.5590(12) 0.9950(17) 1.1208(11) 0.061(7) Uiso 0.296(8) 1 d D . . A 1
F5 F 0.578(2) 1.057(3) 1.035(2) 0.183(19) Uiso 0.296(8) 1 d D . . A 1
F6 F 0.5885(13) 0.8965(17) 1.0472(12) 0.072(7) Uiso 0.296(8) 1 d D . . A 1
S2B S 0.6900(13) 0.9224(17) 1.0769(13) 0.109(9) Uiso 0.204(8) 1 d D . . A 2
O4SB O 0.647(2) 0.880(3) 1.1340(18) 0.075(13) Uiso 0.204(8) 1 d D . . A 2
O5SB O 0.7605(13) 0.9353(19) 1.0354(14) 0.026(7) Uiso 0.204(8) 1 d D . . A 2
O6SB O 0.6405(15) 0.8591(18) 1.0394(13) 0.025(7) Uiso 0.204(8) 1 d D . . A 2
C2SB C 0.649(3) 1.042(3) 1.074(3) 0.10(3) Uiso 0.204(8) 1 d D . . A 2
F4B F 0.649(3) 1.072(3) 1.017(2) 0.129(18) Uiso 0.204(8) 1 d D . . A 2
F5B F 0.705(3) 1.091(4) 1.113(3) 0.21(3) Uiso 0.204(8) 1 d D . . A 2
F6B F 0.5795(18) 1.047(3) 1.1057(18) 0.069(10) Uiso 0.204(8) 1 d D . . 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
Yb1 O4W 2.412(5) . ?
Yb1 O4W 2.412(5) 4_656 ?
Yb1 O1 2.268(5) . ?
Yb1 O1 2.269(5) 4_656 ?
Yb1 O2 2.352(6) 4_656 ?
Yb1 O2 2.352(6) . ?
Yb1 O3 2.280(5) 7_756 ?
Yb1 O3 2.280(5) 6_556 ?
O4W H4WA 0.9829 . ?
O4W H4WB 0.9789 . ?
O1 N1 1.313(8) . ?
O2 N2 1.337(8) . ?
O3 Yb1 2.280(5) 6_656 ?
O3 N3 1.341(8) . ?
N1 C1 1.309(10) . ?
N1 C5 1.358(10) . ?
N2 C11 1.359(10) . ?
N2 C15 1.343(11) . ?
N3 C7 1.332(10) . ?
N3 C9 1.345(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(13) . ?
C3 C4 1.375(12) . ?
C3 C8 1.493(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.362(11) . ?
C6 C8 1.384(11) . ?
C7 H7 0.9500 . ?
C8 C10 1.376(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.365(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(12) . ?
C13 C13 1.507(15) 2_675 ?
C13 C14 1.387(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(11) . ?
C15 H15 0.9500 . ?
S1 O1S 1.438(5) . ?
S1 O2S 1.439(6) . ?
S1 O3S 1.404(7) . ?
S1 C1S 1.823(15) . ?
C1S F1 1.24(2) . ?
C1S F2 1.354(14) . ?
C1S F3 1.316(19) . ?
S2 S2 1.40(3) 2_675 ?
S2 O4S 1.24(3) . ?
S2 O5S 1.77(3) . ?
S2 O6S 1.31(3) 2_675 ?
S2 O6S 1.39(3) . ?
S2 C2S 1.77(4) . ?
O4S S2 1.24(3) 2_675 ?
O5S O6S 0.95(4) 2_675 ?
O6S S2 1.31(3) 2_675 ?
O6S O5S 0.95(4) 2_675 ?
O6S O6S 1.46(5) 2_675 ?
C2S F4 1.17(4) . ?
C2S F5 1.49(5) . ?
C2S F6 1.29(5) . ?
S2B O4SB 1.48(4) . ?
S2B O5SB 1.46(3) . ?
S2B O6SB 1.42(3) . ?
S2B C2SB 1.80(4) . ?
S2B F5B 1.92(6) 2_675 ?
O5SB O5SB 1.83(5) 2_675 ?
O5SB C2SB 1.73(6) 2_675 ?
O5SB F4B 1.56(5) 2_675 ?
O5SB F5B 1.71(6) 2_675 ?
C2SB O5SB 1.73(6) 2_675 ?
C2SB F4B 1.23(5) . ?
C2SB F5B 1.39(5) . ?
C2SB F6B 1.33(5) . ?
F4B O5SB 1.56(5) 2_675 ?
F5B S2B 1.92(6) 2_675 ?
F5B O5SB 1.71(6) 2_675 ?

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
O4W Yb1 O4W 74.0(3) 4_656 . ?
O1 Yb1 O4W 71.13(19) 4_656 4_656 ?
O1 Yb1 O4W 143.20(19) . 4_656 ?
O1 Yb1 O4W 71.13(19) . . ?
O1 Yb1 O4W 143.20(19) 4_656 . ?
O1 Yb1 O1 145.2(3) . 4_656 ?
O1 Yb1 O2 74.51(18) . . ?
O1 Yb1 O2 79.04(19) . 4_656 ?
O1 Yb1 O2 74.52(18) 4_656 4_656 ?
O1 Yb1 O2 79.04(19) 4_656 . ?
O1 Yb1 O3 99.79(19) 4_656 7_756 ?
O1 Yb1 O3 94.02(19) 4_656 6_556 ?
O1 Yb1 O3 94.02(19) . 7_756 ?
O1 Yb1 O3 99.80(19) . 6_556 ?
O2 Yb1 O4W 131.82(18) . . ?
O2 Yb1 O4W 123.68(19) . 4_656 ?
O2 Yb1 O4W 123.68(19) 4_656 . ?
O2 Yb1 O4W 131.83(18) 4_656 4_656 ?
O2 Yb1 O2 80.2(3) . 4_656 ?
O3 Yb1 O4W 66.20(19) 7_756 4_656 ?
O3 Yb1 O4W 76.2(2) 6_556 4_656 ?
O3 Yb1 O4W 76.2(2) 7_756 . ?
O3 Yb1 O4W 66.20(18) 6_556 . ?
O3 Yb1 O2 73.59(19) 6_556 4_656 ?
O3 Yb1 O2 153.8(2) 6_556 . ?
O3 Yb1 O2 153.8(2) 7_756 4_656 ?
O3 Yb1 O2 73.59(19) 7_756 . ?
O3 Yb1 O3 132.6(3) 6_556 7_756 ?
Yb1 O4W H4WA 114.7 . . ?
Yb1 O4W H4WB 114.2 . . ?
H4WA O4W H4WB 103.8 . . ?
N1 O1 Yb1 129.3(4) . . ?
N2 O2 Yb1 130.6(4) . . ?
N3 O3 Yb1 137.4(4) . 6_656 ?
O1 N1 C5 120.1(6) . . ?
C1 N1 O1 120.0(7) . . ?
C1 N1 C5 119.9(7) . . ?
O2 N2 C11 120.0(7) . . ?
O2 N2 C15 120.0(7) . . ?
C15 N2 C11 119.9(7) . . ?
O3 N3 C9 120.0(7) . . ?
C7 N3 O3 118.9(6) . . ?
C7 N3 C9 121.0(7) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.7(8) . . ?
C2 C1 H1 119.7 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(8) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C8 121.4(7) . . ?
C4 C3 C2 116.5(8) . . ?
C4 C3 C8 122.1(8) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(9) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 H5 119.6 . . ?
C4 C5 N1 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C8 120.8(8) . . ?
C8 C6 H6 119.6 . . ?
N3 C7 C6 120.8(8) . . ?
N3 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C8 C3 121.4(8) . . ?
C10 C8 C3 121.5(8) . . ?
C10 C8 C6 117.0(8) . . ?
N3 C9 H9 120.4 . . ?
N3 C9 C10 119.1(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C10 C9 121.2(8) . . ?
C8 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N2 C11 H11 119.8 . . ?
N2 C11 C12 120.3(8) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C13 120.0(5) . 2_675 ?
C12 C13 C14 118.3(7) . . ?
C14 C13 C13 121.6(5) . 2_675 ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14 120.1 . . ?
N2 C15 C14 121.1(8) . . ?
N2 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O1S S1 O2S 115.5(4) . . ?
O1S S1 C1S 102.4(5) . . ?
O2S S1 C1S 100.2(6) . . ?
O3S S1 O1S 114.5(4) . . ?
O3S S1 O2S 114.2(4) . . ?
O3S S1 C1S 107.8(8) . . ?
F1 C1S S1 114.0(12) . . ?
F1 C1S F2 112.1(16) . . ?
F1 C1S F3 107.8(16) . . ?
F2 C1S S1 106.6(11) . . ?
F3 C1S S1 109.9(13) . . ?
F3 C1S F2 106.1(14) . . ?
S2 S2 O5S 92.8(18) 2_675 . ?
S2 S2 C2S 177(3) 2_675 . ?
O4S S2 S2 55.7(14) . 2_675 ?
O4S S2 O5S 127.2(19) . . ?
O4S S2 O6S 102(2) . . ?
O4S S2 O6S 107(2) . 2_675 ?
O4S S2 C2S 124(2) . . ?
O5S S2 C2S 85.5(19) . . ?
O6S S2 S2 61.8(15) 2_675 2_675 ?
O6S S2 S2 55.8(15) . 2_675 ?
O6S S2 O5S 87.1(19) . . ?
O6S S2 O5S 31.7(16) 2_675 . ?
O6S S2 O6S 65(2) 2_675 . ?
O6S S2 C2S 117(2) 2_675 . ?
O6S S2 C2S 126(2) . . ?
S2 O4S S2 69(3) 2_675 . ?
O6S O5S S2 46(2) 2_675 . ?
S2 O6S S2 62.4(19) 2_675 . ?
S2 O6S O6S 60.3(17) 2_675 2_675 ?
S2 O6S O6S 54.6(15) . 2_675 ?
O5S O6S S2 102(3) 2_675 2_675 ?
O5S O6S S2 160(4) 2_675 . ?
O5S O6S O6S 131(4) 2_675 2_675 ?
F4 C2S S2 126(4) . . ?
F4 C2S F5 94(3) . . ?
F4 C2S F6 115(4) . . ?
F5 C2S S2 100(3) . . ?
F6 C2S S2 109(3) . . ?
F6 C2S F5 108(4) . . ?
O4SB S2B C2SB 102(2) . . ?
O4SB S2B F5B 96(3) . 2_675 ?
O5SB S2B O4SB 153(3) . . ?
O5SB S2B C2SB 100(2) . . ?
O5SB S2B F5B 59(2) . 2_675 ?
O6SB S2B O4SB 83(2) . . ?
O6SB S2B O5SB 104(2) . . ?
O6SB S2B C2SB 110(2) . . ?
O6SB S2B F5B 133(3) . 2_675 ?
C2SB S2B F5B 117(3) . 2_675 ?
S2B O5SB O5SB 88.0(17) . 2_675 ?
S2B O5SB C2SB 118(3) . 2_675 ?
S2B O5SB F5B 74(2) . 2_675 ?
C2SB O5SB O5SB 89(2) 2_675 2_675 ?
F4B O5SB S2B 156(3) 2_675 . ?
F4B O5SB O5SB 105(2) 2_675 2_675 ?
F4B O5SB C2SB 44(2) 2_675 2_675 ?
F4B O5SB F5B 83(2) 2_675 2_675 ?
F5B O5SB O5SB 106(2) 2_675 2_675 ?
F5B O5SB C2SB 48(2) 2_675 2_675 ?
O5SB C2SB S2B 81(2) 2_675 . ?
F4B C2SB S2B 110(3) . . ?
F4B C2SB O5SB 61(3) . 2_675 ?
F4B C2SB F5B 112(4) . . ?
F4B C2SB F6B 115(4) . . ?
F5B C2SB S2B 100(3) . . ?
F5B C2SB O5SB 66(3) . 2_675 ?
F6B C2SB S2B 111(3) . . ?
F6B C2SB O5SB 167(3) . 2_675 ?
F6B C2SB F5B 107(4) . . ?
C2SB F4B O5SB 75(3) . 2_675 ?
O5SB F5B S2B 46.9(18) 2_675 2_675 ?
C2SB F5B S2B 110(4) . 2_675 ?
C2SB F5B O5SB 67(3) . 2_675 ?

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 C1 -126.5(8) . . . . ?
Yb1 O1 N1 C5 56.1(10) . . . . ?
Yb1 O2 N2 C11 50.6(9) . . . . ?
Yb1 O2 N2 C15 -128.2(7) . . . . ?
Yb1 O3 N3 C7 -124.4(8) 6_656 . . . ?
Yb1 O3 N3 C9 59.2(10) 6_656 . . . ?
O1 N1 C1 C2 -179.0(10) . . . . ?
O1 N1 C5 C4 179.1(9) . . . . ?
O2 N2 C11 C12 -175.1(8) . . . . ?
O2 N2 C15 C14 176.0(7) . . . . ?
O3 N3 C7 C6 -176.9(8) . . . . ?
O3 N3 C9 C10 176.5(8) . . . . ?
N1 C1 C2 C3 1.0(18) . . . . ?
N2 C11 C12 C13 -1.6(14) . . . . ?
N3 C9 C10 C8 0.5(14) . . . . ?
C1 N1 C5 C4 1.7(14) . . . . ?
C1 C2 C3 C4 -0.5(17) . . . . ?
C1 C2 C3 C8 178.6(10) . . . . ?
C2 C3 C4 C5 0.6(16) . . . . ?
C2 C3 C8 C6 -21.6(15) . . . . ?
C2 C3 C8 C10 157.3(11) . . . . ?
C3 C4 C5 N1 -1.2(16) . . . . ?
C3 C8 C10 C9 -179.7(9) . . . . ?
C4 C3 C8 C6 157.5(10) . . . . ?
C4 C3 C8 C10 -23.6(15) . . . . ?
C5 N1 C1 C2 -1.6(15) . . . . ?
C6 C8 C10 C9 -0.7(14) . . . . ?
C7 N3 C9 C10 0.2(13) . . . . ?
C7 C6 C8 C3 179.3(9) . . . . ?
C7 C6 C8 C10 0.3(15) . . . . ?
C8 C3 C4 C5 -178.6(10) . . . . ?
C8 C6 C7 N3 0.3(16) . . . . ?
C9 N3 C7 C6 -0.5(14) . . . . ?
C11 N2 C15 C14 -2.8(12) . . . . ?
C11 C12 C13 C13 176.3(9) . . . 2_675 ?
C11 C12 C13 C14 -1.2(13) . . . . ?
C12 C13 C14 C15 2.0(12) . . . . ?
C13 C13 C14 C15 -175.4(9) 2_675 . . . ?
C13 C14 C15 N2 -0.1(13) . . . . ?
C15 N2 C11 C12 3.6(13) . . . . ?
O1S S1 C1S F1 59.4(14) . . . . ?
O1S S1 C1S F2 -176.3(12) . . . . ?
O1S S1 C1S F3 -61.7(14) . . . . ?
O2S S1 C1S F1 -59.7(13) . . . . ?
O2S S1 C1S F2 64.6(14) . . . . ?
O2S S1 C1S F3 179.2(12) . . . . ?
O3S S1 C1S F1 -179.5(12) . . . . ?
O3S S1 C1S F2 -55.2(14) . . . . ?
O3S S1 C1S F3 59.4(13) . . . . ?
S2 S2 O5S O6S 11(4) 2_675 . . 2_675 ?
S2 S2 O6S O5S 41(12) 2_675 . . 2_675 ?
S2 S2 O6S O6S -72(2) 2_675 . . 2_675 ?
O4S S2 O5S O6S 59(4) . . . 2_675 ?
O4S S2 O6S S2 -32.0(14) . . . 2_675 ?
O4S S2 O6S O5S 9(13) . . . 2_675 ?
O4S S2 O6S O6S -103.7(19) . . . 2_675 ?
O4S S2 C2S F4 -158(4) . . . . ?
O4S S2 C2S F5 -55(4) . . . . ?
O4S S2 C2S F6 58(4) . . . . ?
O5S S2 O4S S2 -64(2) . . . 2_675 ?
O5S S2 O6S S2 95(2) . . . 2_675 ?
O5S S2 O6S O5S 136(11) . . . 2_675 ?
O5S S2 O6S O6S 24(2) . . . 2_675 ?
O5S S2 C2S F4 69(5) . . . . ?
O5S S2 C2S F5 172(3) . . . . ?
O5S S2 C2S F6 -75(3) . . . . ?
O6S S2 O4S S2 32.1(14) . . . 2_675 ?
O6S S2 O4S S2 -35.4(14) 2_675 . . 2_675 ?
O6S S2 O5S O6S -44(4) . . . 2_675 ?
O6S S2 O6S S2 72(2) 2_675 . . 2_675 ?
O6S S2 O6S O5S 112(13) 2_675 . . 2_675 ?
O6S S2 C2S F4 63(5) 2_675 . . . ?
O6S S2 C2S F4 -14(6) . . . . ?
O6S S2 C2S F5 166(3) 2_675 . . . ?
O6S S2 C2S F5 89(4) . . . . ?
O6S S2 C2S F6 -80(4) 2_675 . . . ?
O6S S2 C2S F6 -158(3) . . . . ?
C2S S2 O4S S2 -177(4) . . . 2_675 ?
C2S S2 O5S O6S -170(4) . . . 2_675 ?
C2S S2 O6S S2 178(3) . . . 2_675 ?
C2S S2 O6S O5S -142(11) . . . 2_675 ?
C2S S2 O6S O6S 106(3) . . . 2_675 ?
S2B C2SB F4B O5SB -67(3) . . . 2_675 ?
S2B C2SB F5B S2B 58(4) . . . 2_675 ?
S2B C2SB F5B O5SB 75(3) . . . 2_675 ?
O4SB S2B O5SB O5SB -136(5) . . . 2_675 ?
O4SB S2B O5SB C2SB -47(6) . . . 2_675 ?
O4SB S2B O5SB F4B -13(10) . . . 2_675 ?
O4SB S2B O5SB F5B -29(6) . . . 2_675 ?
O4SB S2B C2SB O5SB 155(3) . . . 2_675 ?
O4SB S2B C2SB F4B -150(4) . . . . ?
O4SB S2B C2SB F5B 92(4) . . . . ?
O4SB S2B C2SB F6B -21(4) . . . . ?
O5SB S2B C2SB O5SB -8(2) . . . 2_675 ?
O5SB S2B C2SB F4B 46(4) . . . . ?
O5SB S2B C2SB F5B -72(4) . . . . ?
O5SB S2B C2SB F6B 175(4) . . . . ?
O5SB C2SB F5B S2B -17(3) 2_675 . . 2_675 ?
O6SB S2B O5SB O5SB 121.2(18) . . . 2_675 ?
O6SB S2B O5SB C2SB -151(2) . . . 2_675 ?
O6SB S2B O5SB F4B -116(6) . . . 2_675 ?
O6SB S2B O5SB F5B -132(3) . . . 2_675 ?
O6SB S2B C2SB O5SB -117(2) . . . 2_675 ?
O6SB S2B C2SB F4B -63(4) . . . . ?
O6SB S2B C2SB F5B 180(4) . . . . ?
O6SB S2B C2SB F6B 66(4) . . . . ?
C2SB S2B O5SB O5SB 8(2) . . . 2_675 ?
C2SB S2B O5SB C2SB 96(3) . . . 2_675 ?
C2SB S2B O5SB F4B 131(6) . . . 2_675 ?
C2SB S2B O5SB F5B 115(3) . . . 2_675 ?
F4B C2SB F5B S2B -58(5) . . . 2_675 ?
F4B C2SB F5B O5SB -41(4) . . . 2_675 ?
F5B S2B O5SB O5SB -107(2) 2_675 . . 2_675 ?
F5B S2B O5SB C2SB -19(3) 2_675 . . 2_675 ?
F5B S2B O5SB F4B 16(6) 2_675 . . 2_675 ?
F5B S2B C2SB O5SB 52(4) 2_675 . . 2_675 ?
F5B S2B C2SB F4B 107(5) 2_675 . . . ?
F5B S2B C2SB F5B -11(4) 2_675 . . . ?
F5B S2B C2SB F6B -124(3) 2_675 . . . ?
F5B C2SB F4B O5SB 43(4) . . . 2_675 ?
F6B C2SB F4B O5SB 166(4) . . . 2_675 ?
F6B C2SB F5B S2B 174(4) . . . 2_675 ?
F6B C2SB F5B O5SB -168(4) . . . 2_675 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4946(17)
2 0.5054(17)


