# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_db1_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1892235'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
_audit_creation_date             2017-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 O12 Yb2'
_chemical_formula_sum            'C24 H12 O12 Yb2'
_chemical_formula_weight         838.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Eu'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.5182(7)
_cell_length_b                   5.23670(10)
_cell_length_c                   22.1791(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.096(4)
_cell_angle_gamma                90
_cell_volume                     2263.30(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7240
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.928
_diffrn_reflns_theta_min         2.766
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  86.00   1.00   42.50    --   11.26  38.00  60.00   99
  2  ω    -77.00  99.00   1.00   42.50    --   11.26   0.00   0.00  176
  3  ω    -37.00  62.00   1.00   42.50    --  -12.04  38.00 -90.00   99
  4  ω    -13.00  86.00   1.00   42.50    --   11.26  38.00-180.00   99
  5  ω    -99.00 -53.00   1.00   42.50    --  -12.04 178.00 -90.00   46
  6  ω    -25.00  29.00   1.00   42.50    --  -12.04 -99.00-120.00   54
  7  ω    -86.00 -37.00   1.00   42.50    --  -12.04 153.00  -3.00   49
  8  ω    -99.00 -53.00   1.00   42.50    --  -12.04 178.00-150.00   46
  9  ω    -99.00 -53.00   1.00   42.50    --  -12.04 178.00  60.00   46
 10  ω    -25.00 -19.00   1.00   42.50    --   11.26 -99.00-180.00    6
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0325733000
_diffrn_orient_matrix_UB_12      -0.0339922000
_diffrn_orient_matrix_UB_13      0.0251917000
_diffrn_orient_matrix_UB_21      -0.0153079000
_diffrn_orient_matrix_UB_22      -0.1016251000
_diffrn_orient_matrix_UB_23      0.0100357000
_diffrn_orient_matrix_UB_31      0.0054065000
_diffrn_orient_matrix_UB_32      -0.0829054000
_diffrn_orient_matrix_UB_33      -0.0226072000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16023
_reflns_number_total             18097
_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 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.628
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         18097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.048
_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)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5321(9)
 0.4679(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C204(H204), C207(H207), C205(H205), C305(H305), C407(H407), C011(H011),
 C405(H405), C208(H208), C408(H408), C018(H018), C304(H304), C404(H404)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Yb2 Yb 0.44379(2) 0.49639(5) 0.19873(2) 0.00897(9) Uani 1 1 d . . . . .
Yb1 Yb 0.69176(2) 0.90339(5) 0.43353(2) 0.00874(9) Uani 1 1 d . . . . .
O202 O 0.6173(3) 0.9071(10) 0.3289(3) 0.0154(11) Uani 1 1 d . . . . .
O409 O 0.2410(3) 0.1214(10) 0.4598(3) 0.0191(12) Uani 1 1 d . . . . .
O110 O 0.1636(3) -0.0666(11) 0.3699(3) 0.0167(11) Uani 1 1 d . . . . .
O301 O 0.6348(3) 0.5727(10) 0.4429(3) 0.0179(12) Uani 1 1 d . . . . .
O00B O 0.4759(3) 1.2001(10) 0.1476(3) 0.0169(11) Uani 1 1 d . . . . .
O00D O 0.4486(3) 0.7889(10) 0.1291(3) 0.0156(11) Uani 1 1 d . . . . .
O201 O 0.5490(3) 0.6035(10) 0.2633(3) 0.0160(11) Uani 1 1 d . . . . .
O209 O 0.7453(3) 1.1366(10) 0.0937(3) 0.0175(12) Uani 1 1 d . . . . .
O302 O 0.6254(3) 0.1611(10) 0.4595(3) 0.0156(11) Uani 1 1 d . . . . .
O401 O 0.4326(3) 0.2135(10) 0.2677(3) 0.0150(11) Uani 1 1 d . . . . .
O402 O 0.4095(3) -0.1991(11) 0.2460(3) 0.0212(12) Uani 1 1 d . . . . .
O210 O 0.7471(3) 0.7172(10) 0.0801(3) 0.0153(11) Uani 1 1 d . . . . .
C00L C 0.4677(4) 0.9957(12) 0.1145(4) 0.0098(14) Uani 1 1 d . . . . .
C302 C 0.6078(4) 0.3894(13) 0.4591(4) 0.0115(14) Uani 1 1 d . . . . .
C409 C 0.2227(4) 0.0242(14) 0.4032(4) 0.0138(15) Uani 1 1 d . . . . .
C303 C 0.5515(4) 0.4465(13) 0.4797(4) 0.0114(14) Uani 1 1 d . . . . .
C206 C 0.6926(3) 0.8791(12) 0.1454(3) 0.0092(13) Uani 1 1 d . . . . .
C406 C 0.2730(4) 0.0129(13) 0.3730(4) 0.0120(14) Uani 1 1 d . . . . .
C204 C 0.6188(4) 0.6347(13) 0.1804(4) 0.0124(14) Uani 1 1 d . . . . .
H204 H 0.5903 0.4902 0.1753 0.015 Uiso 1 1 calc R . . . .
C209 C 0.7309(4) 0.9113(13) 0.1031(4) 0.0110(14) Uani 1 1 d . . . . .
C207 C 0.6982(4) 1.0646(13) 0.1928(4) 0.0128(14) Uani 1 1 d . . . . .
H207 H 0.7241 1.2153 0.1960 0.015 Uiso 1 1 calc R . . . .
C202 C 0.5950(3) 0.7736(13) 0.2767(3) 0.0118(13) Uani 1 1 d . . . . .
C00W C 0.4833(4) 1.0005(13) 0.0547(4) 0.0113(14) Uani 1 1 d . . . . .
C205 C 0.6527(4) 0.6628(14) 0.1391(4) 0.0141(14) Uani 1 1 d . . . . .
H205 H 0.6486 0.5355 0.1071 0.017 Uiso 1 1 calc R . . . .
C305 C 0.4878(4) 0.3338(13) 0.5432(4) 0.0131(14) Uani 1 1 d . . . . .
H305 H 0.4797 0.2211 0.5727 0.016 Uiso 1 1 calc R . . . .
C407 C 0.2688(3) -0.1823(14) 0.3289(3) 0.0134(14) Uani 1 1 d . . . . .
H407 H 0.2350 -0.3114 0.3194 0.016 Uiso 1 1 calc R . . . .
C203 C 0.6265(3) 0.8164(13) 0.2287(3) 0.0116(13) Uani 1 1 d . . . . .
C011 C 0.5381(4) 1.1983(16) -0.0089(4) 0.0210(17) Uani 1 1 d . . . . .
H011 H 0.5642 1.3348 -0.0146 0.025 Uiso 1 1 calc R . . . .
C405 C 0.3221(3) 0.2035(14) 0.3864(3) 0.0122(13) Uani 1 1 d . . . . .
H405 H 0.3264 0.3328 0.4180 0.015 Uiso 1 1 calc R . . . .
C208 C 0.6668(4) 1.0310(13) 0.2347(4) 0.0126(14) Uani 1 1 d . . . . .
H208 H 0.6726 1.1549 0.2680 0.015 Uiso 1 1 calc R . . . .
C402 C 0.4043(4) 0.0066(12) 0.2719(4) 0.0114(14) Uani 1 1 d . . . . .
C408 C 0.3134(4) -0.1906(14) 0.2989(3) 0.0132(14) Uani 1 1 d . . . . .
H408 H 0.3119 -0.3300 0.2709 0.016 Uiso 1 1 calc R . . . .
C018 C 0.5214(4) 1.1976(15) 0.0448(4) 0.0196(16) Uani 1 1 d . . . . .
H018 H 0.5363 1.3348 0.0757 0.024 Uiso 1 1 calc R . . . .
C403 C 0.3610(4) 0.0074(12) 0.3098(4) 0.0097(14) Uani 1 1 d . . . . .
C304 C 0.5396(3) 0.2804(13) 0.5224(4) 0.0133(14) Uani 1 1 d . . . . .
H304 H 0.5666 0.1302 0.5376 0.016 Uiso 1 1 calc R . . . .
C404 C 0.3649(4) 0.2060(14) 0.3541(3) 0.0124(14) Uani 1 1 d . . . . .
H404 H 0.3968 0.3414 0.3617 0.015 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb2 O110 2.187(5) 2 ?
Yb2 O00B 2.199(5) 1_545 ?
Yb2 O00D 2.209(5) . ?
Yb2 O201 2.177(5) . ?
Yb2 O401 2.215(5) . ?
Yb2 O402 2.201(5) 1_565 ?
Yb1 O202 2.190(5) . ?
Yb1 O409 2.193(5) 3_666 ?
Yb1 O301 2.182(5) . ?
Yb1 O209 2.201(5) 2_645 ?
Yb1 O302 2.212(5) 1_565 ?
Yb1 O210 2.205(5) 2_655 ?
O202 C202 1.261(8) . ?
O409 Yb1 2.193(5) 3_666 ?
O409 C409 1.253(10) . ?
O110 Yb2 2.187(5) 2_545 ?
O110 C409 1.261(9) . ?
O301 C302 1.251(9) . ?
O00B Yb2 2.199(5) 1_565 ?
O00B C00L 1.267(9) . ?
O00D C00L 1.249(9) . ?
O201 C202 1.270(8) . ?
O209 Yb1 2.201(5) 2_655 ?
O209 C209 1.260(9) . ?
O302 Yb1 2.211(5) 1_545 ?
O302 C302 1.253(8) . ?
O401 C402 1.265(9) . ?
O402 Yb2 2.201(5) 1_545 ?
O402 C402 1.248(9) . ?
O210 Yb1 2.205(5) 2_645 ?
O210 C209 1.251(9) . ?
C00L C00W 1.501(10) . ?
C302 C303 1.496(10) . ?
C409 C406 1.497(10) . ?
C303 C305 1.390(10) 3_666 ?
C303 C304 1.386(10) . ?
C206 C209 1.498(9) . ?
C206 C207 1.398(10) . ?
C206 C205 1.392(9) . ?
C406 C407 1.390(10) . ?
C406 C405 1.392(10) . ?
C204 H204 0.9500 . ?
C204 C205 1.399(10) . ?
C204 C203 1.389(10) . ?
C207 H207 0.9500 . ?
C207 C208 1.373(11) . ?
C202 C203 1.502(9) . ?
C00W C011 1.389(10) 3_675 ?
C00W C018 1.391(10) . ?
C205 H205 0.9500 . ?
C305 C303 1.390(10) 3_666 ?
C305 H305 0.9500 . ?
C305 C304 1.403(9) . ?
C407 H407 0.9500 . ?
C407 C408 1.380(10) . ?
C203 C208 1.391(10) . ?
C011 C00W 1.389(10) 3_675 ?
C011 H011 0.9500 . ?
C011 C018 1.383(10) . ?
C405 H405 0.9500 . ?
C405 C404 1.386(10) . ?
C208 H208 0.9500 . ?
C402 C403 1.497(10) . ?
C408 H408 0.9500 . ?
C408 C403 1.405(10) . ?
C018 H018 0.9500 . ?
C403 C404 1.407(10) . ?
C304 H304 0.9500 . ?
C404 H404 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O110 Yb2 O00B 90.3(2) 2 1_545 ?
O110 Yb2 O00D 88.1(2) 2 . ?
O110 Yb2 O401 89.3(2) 2 . ?
O110 Yb2 O402 88.4(2) 2 1_565 ?
O00B Yb2 O00D 90.6(2) 1_545 . ?
O00B Yb2 O401 92.0(2) 1_545 . ?
O00B Yb2 O402 177.6(2) 1_545 1_565 ?
O00D Yb2 O401 176.37(19) . . ?
O201 Yb2 O110 173.56(19) . 2 ?
O201 Yb2 O00B 93.1(2) . 1_545 ?
O201 Yb2 O00D 86.39(19) . . ?
O201 Yb2 O401 96.04(19) . . ?
O201 Yb2 O402 88.0(2) . 1_565 ?
O402 Yb2 O00D 87.4(2) 1_565 . ?
O402 Yb2 O401 89.9(2) 1_565 . ?
O202 Yb1 O409 174.5(2) . 3_666 ?
O202 Yb1 O209 88.5(2) . 2_645 ?
O202 Yb1 O302 90.4(2) . 1_565 ?
O202 Yb1 O210 93.4(2) . 2_655 ?
O409 Yb1 O209 93.3(2) 3_666 2_645 ?
O409 Yb1 O302 87.6(2) 3_666 1_565 ?
O409 Yb1 O210 91.9(2) 3_666 2_655 ?
O301 Yb1 O202 85.4(2) . . ?
O301 Yb1 O409 89.4(2) . 3_666 ?
O301 Yb1 O209 87.6(2) . 2_645 ?
O301 Yb1 O302 90.50(19) . 1_565 ?
O301 Yb1 O210 175.35(19) . 2_655 ?
O209 Yb1 O302 177.90(19) 2_645 1_565 ?
O209 Yb1 O210 87.87(19) 2_645 2_655 ?
O210 Yb1 O302 94.0(2) 2_655 1_565 ?
C202 O202 Yb1 142.2(5) . . ?
C409 O409 Yb1 147.2(5) . 3_666 ?
C409 O110 Yb2 148.8(5) . 2_545 ?
C302 O301 Yb1 169.9(5) . . ?
C00L O00B Yb2 153.8(5) . 1_565 ?
C00L O00D Yb2 154.2(5) . . ?
C202 O201 Yb2 145.6(5) . . ?
C209 O209 Yb1 149.7(5) . 2_655 ?
C302 O302 Yb1 143.8(5) . 1_545 ?
C402 O401 Yb2 145.1(5) . . ?
C402 O402 Yb2 163.4(5) . 1_545 ?
C209 O210 Yb1 161.3(5) . 2_645 ?
O00B C00L C00W 118.0(6) . . ?
O00D C00L O00B 124.3(7) . . ?
O00D C00L C00W 117.7(6) . . ?
O301 C302 O302 123.9(7) . . ?
O301 C302 C303 118.0(6) . . ?
O302 C302 C303 118.0(6) . . ?
O409 C409 O110 123.4(7) . . ?
O409 C409 C406 119.0(7) . . ?
O110 C409 C406 117.6(7) . . ?
C305 C303 C302 119.9(7) 3_666 . ?
C304 C303 C302 119.4(6) . . ?
C304 C303 C305 120.7(7) . 3_666 ?
C207 C206 C209 119.8(6) . . ?
C205 C206 C209 120.6(6) . . ?
C205 C206 C207 119.6(6) . . ?
C407 C406 C409 120.1(7) . . ?
C407 C406 C405 119.6(7) . . ?
C405 C406 C409 120.3(7) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C203 C204 C205 120.5(6) . . ?
O209 C209 C206 116.7(6) . . ?
O210 C209 O209 124.2(7) . . ?
O210 C209 C206 119.1(6) . . ?
C206 C207 H207 119.7 . . ?
C208 C207 C206 120.6(7) . . ?
C208 C207 H207 119.7 . . ?
O202 C202 O201 123.9(6) . . ?
O202 C202 C203 117.4(6) . . ?
O201 C202 C203 118.7(6) . . ?
C011 C00W C00L 120.2(6) 3_675 . ?
C011 C00W C018 118.5(7) 3_675 . ?
C018 C00W C00L 121.2(6) . . ?
C206 C205 C204 119.4(7) . . ?
C206 C205 H205 120.3 . . ?
C204 C205 H205 120.3 . . ?
C303 C305 H305 120.4 3_666 . ?
C303 C305 C304 119.3(7) 3_666 . ?
C304 C305 H305 120.4 . . ?
C406 C407 H407 119.6 . . ?
C408 C407 C406 120.8(7) . . ?
C408 C407 H407 119.6 . . ?
C204 C203 C202 120.2(6) . . ?
C204 C203 C208 119.6(6) . . ?
C208 C203 C202 120.2(6) . . ?
C00W C011 H011 120.0 3_675 . ?
C018 C011 C00W 120.0(7) . 3_675 ?
C018 C011 H011 120.0 . . ?
C406 C405 H405 119.7 . . ?
C404 C405 C406 120.5(7) . . ?
C404 C405 H405 119.7 . . ?
C207 C208 C203 120.3(7) . . ?
C207 C208 H208 119.9 . . ?
C203 C208 H208 119.9 . . ?
O401 C402 C403 118.2(6) . . ?
O402 C402 O401 124.4(7) . . ?
O402 C402 C403 117.4(6) . . ?
C407 C408 H408 120.0 . . ?
C407 C408 C403 119.9(7) . . ?
C403 C408 H408 120.0 . . ?
C00W C018 H018 119.2 . . ?
C011 C018 C00W 121.5(7) . . ?
C011 C018 H018 119.2 . . ?
C408 C403 C402 118.9(6) . . ?
C408 C403 C404 119.3(7) . . ?
C404 C403 C402 121.7(6) . . ?
C303 C304 C305 120.1(6) . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C405 C404 C403 119.8(7) . . ?
C405 C404 H404 120.1 . . ?
C403 C404 H404 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5321(9) 14012 32879 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4679(9) 13975 32879 nmt -0.0526 -0.0008 0.9479 0.0000 -1.0001 0.0001 1.0528
-0.0010 0.0520

_twin_special_details            
;
Component 2 rotated by 179.9976° 
 around [0.67 0.00 0.74] (reciprocal) or [0.71 -0.00 0.71] (direct)
;
####################################################################### 
# 
# 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_ymt2
_database_code_depnum_ccdc_archive 'CCDC 1892237'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
_audit_creation_date             2017-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 O18 Yb3, H2 O'
_chemical_formula_sum            'C28 H22 O19 Yb3'
_chemical_formula_weight         1181.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Yb'
_chemical_oxdiff_usercomment     yst028
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.34947(16)
_cell_length_b                   11.97590(19)
_cell_length_c                   12.97316(18)
_cell_angle_alpha                86.7541(12)
_cell_angle_beta                 67.0669(13)
_cell_angle_gamma                72.1561(13)
_cell_volume                     1541.85(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3660
_cell_measurement_theta_min      3.0650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.640
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -20.00 28.00 1.00 28.00 -- -13.15 -99.00 -60.00 48 2 ω 35.00 103.00 1.00 28.00 -- 14.24 178.00 90.00 68 3 ω -14.00 87.00 1.00 28.00 -- 14.24 57.00-150.00 101 4 ω -60.00 39.00 1.00 28.00 -- 14.24 -37.00-150.00 99 5 ω -62.00 47.00 1.00 28.00 -- 14.24 -77.00 -60.00 109 6 ω -20.00 55.00 1.00 28.00 -- 14.24 -99.00 90.00 75 7 ω -88.00 11.00 1.00 28.00 -- -13.15 -37.00 -90.00 99 8 ω -102.00 -57.00 1.00 28.00 -- -13.15-178.00 30.00 45 9 ω -20.00 28.00 1.00 28.00 -- -13.15 -99.00 30.00 48 10 ω -58.00 42.00 1.00 28.00 -- 14.24 -57.00-180.00 100 11 ω -10.00 89.00 1.00 28.00 -- 14.24 37.00 -60.00 99 12 ω -20.00 55.00 1.00 28.00 -- 14.24 -99.00 150.00 75 13 ω -20.00 55.00 1.00 28.00 -- 14.24 -99.00 0.00 75 14 ω -20.00 5.00 1.00 28.00 -- 14.24 -99.00 -90.00 25 15 ω -10.00 89.00 1.00 28.00 -- 14.24 37.00 120.00 99'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017796000
_diffrn_orient_matrix_UB_12      -0.0587243000
_diffrn_orient_matrix_UB_13      0.0068260000
_diffrn_orient_matrix_UB_21      -0.0612934000
_diffrn_orient_matrix_UB_22      0.0195891000
_diffrn_orient_matrix_UB_23      0.0477279000
_diffrn_orient_matrix_UB_31      -0.0364958000
_diffrn_orient_matrix_UB_32      0.0076850000
_diffrn_orient_matrix_UB_33      -0.0349003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          293(2)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8167
_reflns_number_total             8766
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      28.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+1.3052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0387
_refine_special_details          ?
_olex2_refinement_description    
;
There is water (O1) of crystallization and four oxygens bound to Yb ions (O2, O3, O4 and O5). 
Two hydrogen atoms were located on the free water and bound water O3 and O5. Only one hydrogen 
was located on O2 and O4 which are triply bound to Yb ions.
Several DFIX restraints were used in the refinement of the hydrogens on these oxygens and these 
hydrogens were given thermal parameters Uiso 1.5 times the Uequiv of the parent oxygen.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B = O2-H2 = O4-H4
 0.85 with sigma of 0.0006
 H3B-H3A
 1.4 with sigma of 0.0001
3.a Free rotating group:
 O1(H1A,H1B)
3.b Rotating group:
 O5(H5A,H5B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C4B(H4B), C4C(H4C), C4D(H4D), C4E(H4E), C5A(H5AA), C5B(H5BA),
 C5C(H5C), C5D(H5D), C5E(H5E), C7A(H7A), C7B(H7B), C8A(H8A), C8B(H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.45829(2) 1.14872(2) 0.25256(2) 0.01263(3) Uani 1 1 d . . . . .
Yb2 Yb 0.45410(2) 0.76071(2) 0.11994(2) 0.01241(3) Uani 1 1 d . . . . .
Yb3 Yb 1.41512(2) 0.44041(2) 0.13734(2) 0.01069(3) Uani 1 1 d . . . . .
O5 O 0.5630(2) 1.04097(18) 0.36603(17) 0.0284(4) Uani 1 1 d . . . . .
H5A H 0.576817 1.084596 0.397207 0.043 Uiso 1 1 d GR . . . .
H5B H 0.563721 0.980140 0.388148 0.043 Uiso 1 1 d GR . . . .
O1 O 0.5434(3) 0.8236(2) 0.4173(2) 0.0522(7) Uani 1 1 d . . . . .
H1A H 0.590157 0.773982 0.446998 0.078 Uiso 1 1 d G . . . .
H1B H 0.536520 0.782372 0.369563 0.078 Uiso 1 1 d G . . . .
O1A O 0.60892(18) 0.99711(16) 0.13339(15) 0.0195(4) Uani 1 1 d . . . . .
O1B O 1.24959(18) 0.36039(17) 0.13209(17) 0.0228(4) Uani 1 1 d . . . . .
O1C O 0.33781(19) 1.02584(18) 0.34147(17) 0.0256(4) Uani 1 1 d . . . . .
O1D O 0.38159(18) 0.58859(17) 0.27160(15) 0.0200(4) Uani 1 1 d . . . . .
O1E O 1.34430(17) 0.35504(16) 0.29833(14) 0.0187(4) Uani 1 1 d . . . . .
O2A O 0.63450(18) 0.81506(16) 0.08268(16) 0.0203(4) Uani 1 1 d . . . . .
O2B O 1.27841(18) 0.18263(17) 0.20062(16) 0.0218(4) Uani 1 1 d . . . . .
O2C O 0.3328(2) 0.85645(18) 0.28687(16) 0.0279(4) Uani 1 1 d . . . . .
O2D O 0.54935(19) 0.65869(17) 0.24523(15) 0.0223(4) Uani 1 1 d . . . . .
O2E O 1.30556(19) 0.24801(17) 0.44088(15) 0.0239(4) Uani 1 1 d . . . . .
O4 O 1.45800(16) 0.43022(15) -0.04700(13) 0.0125(3) Uani 1 1 d D . . . .
O2 O 0.51797(16) 1.23817(15) 0.07747(14) 0.0146(3) Uani 1 1 d D . . . .
O3 O 0.3683(2) 0.95694(17) 0.08369(16) 0.0251(4) Uani 1 1 d D . . . .
H3A H 0.292199 1.004321 0.106830 0.038 Uiso 1 1 d DGR . . . .
H3B H 0.387556 1.001086 0.028186 0.038 Uiso 1 1 d DGR . . . .
O9A O 1.25861(18) 0.76520(18) 0.11958(18) 0.0274(4) Uani 1 1 d . . . . .
O9B O 0.63294(18) 0.21434(17) 0.24244(16) 0.0230(4) Uani 1 1 d . . . . .
O10A O 1.23332(18) 0.58846(16) 0.13884(16) 0.0212(4) Uani 1 1 d . . . . .
O10B O 0.61894(17) 0.38388(16) 0.16005(15) 0.0189(4) Uani 1 1 d . . . . .
C2A C 0.6709(2) 0.8885(2) 0.1186(2) 0.0146(5) Uani 1 1 d . . . . .
C2B C 1.2124(2) 0.2728(2) 0.1665(2) 0.0182(5) Uani 1 1 d . . . . .
C2C C 0.2791(2) 0.9514(2) 0.3466(2) 0.0172(5) Uani 1 1 d . . . . .
C2D C 0.4719(3) 0.6013(2) 0.2998(2) 0.0169(5) Uani 1 1 d . . . . .
C2E C 1.2669(2) 0.3394(2) 0.3962(2) 0.0162(5) Uani 1 1 d . . . . .
C3A C 0.7981(2) 0.8432(2) 0.1369(2) 0.0175(5) Uani 1 1 d . . . . .
C3B C 1.0759(2) 0.2746(2) 0.1726(2) 0.0187(5) Uani 1 1 d . . . . .
C3C C 0.1348(2) 0.9761(2) 0.4281(2) 0.0187(5) Uani 1 1 d . . . . .
C3D C 0.4876(3) 0.5478(2) 0.4029(2) 0.0178(5) Uani 1 1 d . . . . .
C3E C 1.1300(2) 0.4243(2) 0.4505(2) 0.0188(5) Uani 1 1 d . . . . .
C4A C 0.8426(3) 0.7257(2) 0.1563(2) 0.0220(5) Uani 1 1 d . . . . .
H4A H 0.788546 0.677995 0.165732 0.026 Uiso 1 1 calc R . . . .
C4B C 1.0088(3) 0.3613(2) 0.1217(2) 0.0226(6) Uani 1 1 d . . . . .
H4B H 1.049966 0.415068 0.081111 0.027 Uiso 1 1 calc R . . . .
C4C C 0.0706(3) 1.0756(3) 0.5003(3) 0.0327(7) Uani 1 1 d . . . . .
H4C H 0.117453 1.126856 0.501328 0.039 Uiso 1 1 calc R . . . .
C4D C 0.6099(3) 0.5176(3) 0.4131(2) 0.0224(6) Uani 1 1 d . . . . .
H4D H 0.683964 0.529525 0.354761 0.027 Uiso 1 1 calc R . . . .
C4E C 1.0471(3) 0.4081(3) 0.5563(3) 0.0395(9) Uani 1 1 d . . . . .
H4E H 1.078341 0.346044 0.595002 0.047 Uiso 1 1 calc R . . . .
C5A C 0.9674(3) 0.6795(2) 0.1617(2) 0.0226(6) Uani 1 1 d . . . . .
H5AA H 0.996801 0.601151 0.176337 0.027 Uiso 1 1 calc R . . . .
C5B C 0.8806(3) 0.3685(2) 0.1308(2) 0.0230(6) Uani 1 1 d . . . . .
H5BA H 0.836522 0.427080 0.096433 0.028 Uiso 1 1 calc R . . . .
C5C C -0.0643(3) 1.1000(3) 0.5720(3) 0.0328(7) Uani 1 1 d . . . . .
H5C H -0.107328 1.167819 0.620238 0.039 Uiso 1 1 calc R . . . .
C5D C 0.6238(3) 0.4699(3) 0.5087(2) 0.0235(6) Uani 1 1 d . . . . .
H5D H 0.706870 0.449465 0.514359 0.028 Uiso 1 1 calc R . . . .
C5E C 0.9179(3) 0.4831(3) 0.6054(3) 0.0424(9) Uani 1 1 d . . . . .
H5E H 0.862432 0.471219 0.677103 0.051 Uiso 1 1 calc R . . . .
C6A C 1.0485(2) 0.7503(2) 0.1453(2) 0.0177(5) Uani 1 1 d . . . . .
C6B C 0.8179(2) 0.2887(2) 0.1910(2) 0.0173(5) Uani 1 1 d . . . . .
C7A C 1.0016(3) 0.8691(3) 0.1310(3) 0.0307(7) Uani 1 1 d . . . . .
H7A H 1.054893 0.917049 0.123405 0.037 Uiso 1 1 calc R . . . .
C7B C 0.8861(3) 0.2011(3) 0.2405(3) 0.0291(7) Uani 1 1 d . . . . .
H7B H 0.845769 0.146342 0.279950 0.035 Uiso 1 1 calc R . . . .
C8A C 0.8752(3) 0.9162(2) 0.1279(3) 0.0302(7) Uani 1 1 d . . . . .
H8A H 0.842512 0.996058 0.119867 0.036 Uiso 1 1 calc R . . . .
C8B C 1.0142(3) 0.1945(3) 0.2315(3) 0.0294(7) Uani 1 1 d . . . . .
H8B H 1.058739 0.135650 0.265365 0.035 Uiso 1 1 calc R . . . .
C9A C 1.1900(2) 0.6968(2) 0.1353(2) 0.0154(5) Uani 1 1 d . . . . .
C9B C 0.6795(2) 0.2960(2) 0.1994(2) 0.0158(5) Uani 1 1 d . . . . .
H2 H 0.6022(5) 1.226(3) 0.055(2) 0.024 Uiso 1 1 d DR . . . .
H4 H 1.3863(11) 0.453(3) -0.0593(17) 0.024 Uiso 1 1 d DR . . . .


_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 Yb3 3.68883(15) 1_465 ?
Yb1 O5 2.3349(18) . ?
Yb1 H5A 2.6630 . ?
Yb1 O1A 2.2283(18) . ?
Yb1 O1C 2.2754(18) . ?
Yb1 O1E 2.3959(18) 1_465 ?
Yb1 O2B 2.3064(17) 1_465 ?
Yb1 O2E 2.4805(18) 1_465 ?
Yb1 O2 2.3950(17) . ?
Yb1 O9B 2.3031(17) 1_565 ?
Yb1 C2E 2.773(2) 1_465 ?
Yb1 H2 2.74(3) . ?
Yb2 Yb3 3.74215(16) 2_765 ?
Yb2 Yb3 3.97806(15) 1_455 ?
Yb2 O1D 2.8488(19) . ?
Yb2 O2A 2.2044(17) . ?
Yb2 O2C 2.2113(19) . ?
Yb2 O2D 2.3745(18) . ?
Yb2 O4 2.2871(17) 2_765 ?
Yb2 O2 2.4547(17) 2_675 ?
Yb2 O3 2.3498(18) . ?
Yb2 O9A 2.2047(17) 1_455 ?
Yb3 Yb3 3.7692(2) 2_865 ?
Yb3 O1B 2.3797(17) . ?
Yb3 O1D 2.3973(18) 1_655 ?
Yb3 O1E 2.2376(17) . ?
Yb3 O4 2.2496(16) . ?
Yb3 O4 2.3862(16) 2_865 ?
Yb3 O2 2.3677(18) 1_645 ?
Yb3 O10A 2.2654(17) . ?
Yb3 O10B 2.3334(16) 1_655 ?
Yb3 H4 2.686(16) . ?
O5 H5A 0.7650 . ?
O5 H5B 0.7664 . ?
O1 H1A 0.8504 . ?
O1 H1B 0.8542 . ?
O1A C2A 1.259(3) . ?
O1B C2B 1.245(3) . ?
O1C C2C 1.252(3) . ?
O1D C2D 1.265(3) . ?
O1E C2E 1.275(3) . ?
O2A C2A 1.257(3) . ?
O2B C2B 1.277(3) . ?
O2C C2C 1.253(3) . ?
O2D C2D 1.256(3) . ?
O2E C2E 1.248(3) . ?
O4 H4 0.8500(6) . ?
O2 H2 0.8499(6) . ?
O3 H3A 0.8213 . ?
O3 H3B 0.8665 . ?
O9A C9A 1.252(3) . ?
O9B C9B 1.255(3) . ?
O10A C9A 1.244(3) . ?
O10B C9B 1.269(3) . ?
C2A C3A 1.485(3) . ?
C2B C3B 1.514(3) . ?
C2C C3C 1.508(3) . ?
C2D C3D 1.500(3) . ?
C2E C3E 1.485(3) . ?
C3A C4A 1.387(4) . ?
C3A C8A 1.387(4) . ?
C3B C4B 1.387(4) . ?
C3B C8B 1.380(4) . ?
C3C C4C 1.375(4) . ?
C3C C5C 1.386(4) 2_576 ?
C3D C4D 1.381(4) . ?
C3D C5D 1.402(4) 2_666 ?
C3E C4E 1.372(4) . ?
C3E C5E 1.379(4) 2_766 ?
C4A H4A 0.9300 . ?
C4A C5A 1.382(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.388(3) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.394(4) . ?
C4D H4D 0.9300 . ?
C4D C5D 1.381(4) . ?
C4E H4E 0.9300 . ?
C4E C5E 1.375(4) . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.385(4) . ?
C5B H5BA 0.9300 . ?
C5B C6B 1.389(4) . ?
C5C H5C 0.9300 . ?
C5D H5D 0.9300 . ?
C5E H5E 0.9300 . ?
C6A C7A 1.387(4) . ?
C6A C9A 1.491(3) . ?
C6B C7B 1.387(4) . ?
C6B C9B 1.506(3) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.387(4) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.391(4) . ?
C8A H8A 0.9300 . ?
C8B H8B 0.9300 . ?

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
Yb3 Yb1 H5A 122.6 1_465 . ?
Yb3 Yb1 H2 47.4(5) 1_465 . ?
O5 Yb1 Yb3 137.97(5) . 1_465 ?
O5 Yb1 H5A 15.9 . . ?
O5 Yb1 O1E 119.39(7) . 1_465 ?
O5 Yb1 O2E 78.26(7) . 1_465 ?
O5 Yb1 O2 138.79(6) . . ?
O5 Yb1 C2E 102.68(7) . 1_465 ?
O5 Yb1 H2 121.3(3) . . ?
H5A Yb1 H2 116.6 . . ?
O1A Yb1 Yb3 116.12(5) . 1_465 ?
O1A Yb1 O5 79.06(7) . . ?
O1A Yb1 H5A 90.4 . . ?
O1A Yb1 O1C 88.38(7) . . ?
O1A Yb1 O1E 151.79(6) . 1_465 ?
O1A Yb1 O2B 101.47(7) . 1_465 ?
O1A Yb1 O2E 154.67(6) . 1_465 ?
O1A Yb1 O2 77.80(6) . . ?
O1A Yb1 O9B 88.47(7) . 1_565 ?
O1A Yb1 C2E 178.22(7) . 1_465 ?
O1A Yb1 H2 69.5(6) . . ?
O1C Yb1 Yb3 140.84(5) . 1_465 ?
O1C Yb1 O5 73.37(7) . . ?
O1C Yb1 H5A 84.6 . . ?
O1C Yb1 O1E 116.35(7) . 1_465 ?
O1C Yb1 O2B 71.20(7) . 1_465 ?
O1C Yb1 O2E 74.43(7) . 1_465 ?
O1C Yb1 O2 138.84(6) . . ?
O1C Yb1 O9B 143.61(7) . 1_565 ?
O1C Yb1 C2E 91.75(7) . 1_465 ?
O1C Yb1 H2 148.4(6) . . ?
O1E Yb1 Yb3 35.78(4) 1_465 1_465 ?
O1E Yb1 H5A 104.5 1_465 . ?
O1E Yb1 O2E 52.76(6) 1_465 1_465 ?
O1E Yb1 C2E 27.31(6) 1_465 1_465 ?
O1E Yb1 H2 82.4(6) 1_465 . ?
O2B Yb1 Yb3 74.11(5) 1_465 1_465 ?
O2B Yb1 O5 144.53(7) 1_465 . ?
O2B Yb1 H5A 152.5 1_465 . ?
O2B Yb1 O1E 76.13(6) 1_465 1_465 ?
O2B Yb1 O2E 90.62(7) 1_465 1_465 ?
O2B Yb1 O2 73.89(6) 1_465 . ?
O2B Yb1 C2E 76.90(7) 1_465 1_465 ?
O2B Yb1 H2 90.9(4) 1_465 . ?
O2E Yb1 Yb3 88.48(4) 1_465 1_465 ?
O2E Yb1 H5A 69.9 1_465 . ?
O2E Yb1 C2E 26.74(6) 1_465 1_465 ?
O2E Yb1 H2 133.2(6) 1_465 . ?
O2 Yb1 Yb3 38.97(4) . 1_465 ?
O2 Yb1 H5A 133.3 . . ?
O2 Yb1 O1E 74.54(6) . 1_465 ?
O2 Yb1 O2E 127.27(6) . 1_465 ?
O2 Yb1 C2E 100.98(7) . 1_465 ?
O2 Yb1 H2 17.5(3) . . ?
O9B Yb1 Yb3 71.10(5) 1_565 1_465 ?
O9B Yb1 O5 70.43(7) 1_565 . ?
O9B Yb1 H5A 59.2 1_565 . ?
O9B Yb1 O1E 79.33(6) 1_565 1_465 ?
O9B Yb1 O2B 144.66(6) 1_565 1_465 ?
O9B Yb1 O2E 94.44(7) 1_565 1_465 ?
O9B Yb1 O2 75.31(6) 1_565 . ?
O9B Yb1 C2E 92.47(7) 1_565 1_465 ?
O9B Yb1 H2 60.8(5) 1_565 . ?
C2E Yb1 Yb3 62.84(5) 1_465 1_465 ?
C2E Yb1 H5A 91.4 1_465 . ?
C2E Yb1 H2 109.7(6) 1_465 . ?
Yb3 Yb2 Yb3 58.351(3) 2_765 1_455 ?
O1D Yb2 Yb3 36.61(4) . 1_455 ?
O1D Yb2 Yb3 94.43(4) . 2_765 ?
O2A Yb2 Yb3 129.94(5) . 1_455 ?
O2A Yb2 Yb3 97.87(5) . 2_765 ?
O2A Yb2 O1D 124.77(6) . . ?
O2A Yb2 O2C 97.53(7) . . ?
O2A Yb2 O2D 75.98(6) . . ?
O2A Yb2 O4 103.06(6) . 2_765 ?
O2A Yb2 O2 92.44(6) . 2_675 ?
O2A Yb2 O3 81.46(7) . . ?
O2A Yb2 O9A 157.87(7) . 1_455 ?
O2C Yb2 Yb3 164.26(5) . 2_765 ?
O2C Yb2 Yb3 108.48(5) . 1_455 ?
O2C Yb2 O1D 74.01(6) . . ?
O2C Yb2 O2D 73.14(7) . . ?
O2C Yb2 O4 137.38(7) . 2_765 ?
O2C Yb2 O2 143.88(7) . 2_675 ?
O2C Yb2 O3 74.70(7) . . ?
O2D Yb2 Yb3 107.61(5) . 2_765 ?
O2D Yb2 Yb3 72.02(5) . 1_455 ?
O2D Yb2 O1D 49.05(6) . . ?
O2D Yb2 O2 142.92(6) . 2_675 ?
O4 Yb2 Yb3 32.41(4) 2_765 1_455 ?
O4 Yb2 Yb3 34.10(4) 2_765 2_765 ?
O4 Yb2 O1D 63.56(5) 2_765 . ?
O4 Yb2 O2D 76.25(6) 2_765 . ?
O4 Yb2 O2 72.27(6) 2_765 2_675 ?
O4 Yb2 O3 144.74(6) 2_765 . ?
O2 Yb2 Yb3 90.70(4) 2_675 1_455 ?
O2 Yb2 Yb3 38.27(4) 2_675 2_765 ?
O2 Yb2 O1D 126.57(5) 2_675 . ?
O3 Yb2 Yb3 145.85(5) . 1_455 ?
O3 Yb2 Yb3 110.88(5) . 2_765 ?
O3 Yb2 O1D 141.30(6) . . ?
O3 Yb2 O2D 137.47(7) . . ?
O3 Yb2 O2 72.61(6) . 2_675 ?
O9A Yb2 Yb3 82.14(6) 1_455 2_765 ?
O9A Yb2 Yb3 68.73(5) 1_455 1_455 ?
O9A Yb2 O1D 77.11(6) 1_455 . ?
O9A Yb2 O2C 84.83(8) 1_455 . ?
O9A Yb2 O2D 125.30(7) 1_455 . ?
O9A Yb2 O4 89.39(7) 1_455 2_765 ?
O9A Yb2 O2 73.79(7) 1_455 2_675 ?
O9A Yb2 O3 77.94(7) 1_455 . ?
Yb1 Yb3 Yb2 150.998(4) 1_645 1_655 ?
Yb1 Yb3 Yb2 77.937(3) 1_645 2_765 ?
Yb1 Yb3 Yb3 135.691(5) 1_645 2_865 ?
Yb1 Yb3 H4 115.6(7) 1_645 . ?
Yb2 Yb3 Yb2 121.649(3) 2_765 1_655 ?
Yb2 Yb3 Yb3 63.957(4) 2_765 2_865 ?
Yb2 Yb3 H4 43.8(6) 2_765 . ?
Yb2 Yb3 H4 91.8(7) 1_655 . ?
Yb3 Yb3 Yb2 57.692(3) 2_865 1_655 ?
Yb3 Yb3 H4 46.9(5) 2_865 . ?
O1B Yb3 Yb1 69.90(4) . 1_645 ?
O1B Yb3 Yb2 134.87(4) . 1_655 ?
O1B Yb3 Yb2 68.30(5) . 2_765 ?
O1B Yb3 Yb3 112.18(5) . 2_865 ?
O1B Yb3 O1D 126.34(7) . 1_655 ?
O1B Yb3 O4 143.21(6) . 2_865 ?
O1B Yb3 H4 65.3(5) . . ?
O1D Yb3 Yb1 111.16(4) 1_655 1_645 ?
O1D Yb3 Yb2 45.13(4) 1_655 1_655 ?
O1D Yb3 Yb2 164.27(4) 1_655 2_765 ?
O1D Yb3 Yb3 102.18(4) 1_655 2_865 ?
O1D Yb3 H4 132.3(6) 1_655 . ?
O1E Yb3 Yb1 38.75(5) . 1_645 ?
O1E Yb3 Yb2 123.67(5) . 1_655 ?
O1E Yb3 Yb2 114.04(5) . 2_765 ?
O1E Yb3 Yb3 171.74(4) . 2_865 ?
O1E Yb3 O1B 73.02(7) . . ?
O1E Yb3 O1D 78.55(7) . 1_655 ?
O1E Yb3 O4 142.43(6) . 2_865 ?
O1E Yb3 O4 144.83(6) . . ?
O1E Yb3 O2 78.04(6) . 1_645 ?
O1E Yb3 O10A 105.80(7) . . ?
O1E Yb3 O10B 83.59(6) . 1_655 ?
O1E Yb3 H4 137.8(6) . . ?
O4 Yb3 Yb1 112.38(4) . 1_645 ?
O4 Yb3 Yb1 140.47(4) 2_865 1_645 ?
O4 Yb3 Yb2 30.91(4) 2_865 1_655 ?
O4 Yb3 Yb2 94.65(4) 2_865 2_765 ?
O4 Yb3 Yb2 34.75(4) . 2_765 ?
O4 Yb3 Yb2 90.83(4) . 1_655 ?
O4 Yb3 Yb3 34.41(4) 2_865 2_865 ?
O4 Yb3 Yb3 36.83(4) . 2_865 ?
O4 Yb3 O1B 77.48(6) . . ?
O4 Yb3 O1D 70.09(6) 2_865 1_655 ?
O4 Yb3 O1D 135.63(6) . 1_655 ?
O4 Yb3 O4 71.24(7) . 2_865 ?
O4 Yb3 O2 74.60(6) . 1_645 ?
O4 Yb3 O10A 81.41(6) . . ?
O4 Yb3 O10B 108.82(6) . 1_655 ?
O4 Yb3 H4 17.1(3) . . ?
O4 Yb3 H4 79.7(6) 2_865 . ?
O2 Yb3 Yb1 39.51(4) 1_645 1_645 ?
O2 Yb3 Yb2 39.95(4) 1_645 2_765 ?
O2 Yb3 Yb2 147.34(4) 1_645 1_655 ?
O2 Yb3 Yb3 97.32(4) 1_645 2_865 ?
O2 Yb3 O1B 71.14(6) 1_645 . ?
O2 Yb3 O1D 143.92(6) 1_645 1_655 ?
O2 Yb3 O4 116.85(6) 1_645 2_865 ?
O2 Yb3 H4 82.6(6) 1_645 . ?
O10A Yb3 Yb1 133.50(5) . 1_645 ?
O10A Yb3 Yb2 64.60(5) . 1_655 ?
O10A Yb3 Yb2 108.65(5) . 2_765 ?
O10A Yb3 Yb3 82.23(5) . 2_865 ?
O10A Yb3 O1B 70.56(6) . . ?
O10A Yb3 O1D 74.95(6) . 1_655 ?
O10A Yb3 O4 85.83(6) . 2_865 ?
O10A Yb3 O2 138.22(6) . 1_645 ?
O10A Yb3 O10B 147.80(6) . 1_655 ?
O10A Yb3 H4 66.7(4) . . ?
O10B Yb3 Yb1 72.08(4) 1_655 1_645 ?
O10B Yb3 Yb2 94.50(5) 1_655 2_765 ?
O10B Yb3 Yb2 84.39(4) 1_655 1_655 ?
O10B Yb3 Yb3 88.55(4) 1_655 2_865 ?
O10B Yb3 O1B 140.70(6) 1_655 . ?
O10B Yb3 O1D 77.01(6) 1_655 1_655 ?
O10B Yb3 O4 69.88(6) 1_655 2_865 ?
O10B Yb3 O2 73.43(6) 1_655 1_645 ?
O10B Yb3 H4 125.9(3) 1_655 . ?
Yb1 O5 H5A 107.2 . . ?
Yb1 O5 H5B 130.4 . . ?
H5A O5 H5B 119.2 . . ?
H1A O1 H1B 104.5 . . ?
C2A O1A Yb1 147.62(16) . . ?
C2B O1B Yb3 136.81(16) . . ?
C2C O1C Yb1 154.73(18) . . ?
Yb3 O1D Yb2 98.26(6) 1_455 . ?
C2D O1D Yb2 82.35(14) . . ?
C2D O1D Yb3 125.23(16) . 1_455 ?
Yb3 O1E Yb1 105.48(7) . 1_645 ?
C2E O1E Yb1 93.07(15) . 1_645 ?
C2E O1E Yb3 159.07(17) . . ?
C2A O2A Yb2 139.71(17) . . ?
C2B O2B Yb1 132.61(16) . 1_645 ?
C2C O2C Yb2 149.43(18) . . ?
C2D O2D Yb2 104.98(15) . . ?
C2E O2E Yb1 89.84(15) . 1_645 ?
Yb2 O4 Yb3 116.68(7) 2_765 2_865 ?
Yb2 O4 H4 101(2) 2_765 . ?
Yb3 O4 Yb2 111.15(7) . 2_765 ?
Yb3 O4 Yb3 108.76(7) . 2_865 ?
Yb3 O4 H4 106.7(19) 2_865 . ?
Yb3 O4 H4 112.0(14) . . ?
Yb1 O2 Yb2 149.01(8) . 2_675 ?
Yb1 O2 H2 105(2) . . ?
Yb2 O2 H2 88(2) 2_675 . ?
Yb3 O2 Yb1 101.52(6) 1_465 . ?
Yb3 O2 Yb2 101.78(6) 1_465 2_675 ?
Yb3 O2 H2 106(2) 1_465 . ?
Yb2 O3 H3A 132.8 . . ?
Yb2 O3 H3B 137.1 . . ?
H3A O3 H3B 86.2 . . ?
C9A O9A Yb2 138.04(17) . 1_655 ?
C9B O9B Yb1 137.27(16) . 1_545 ?
C9A O10A Yb3 143.20(16) . . ?
C9B O10B Yb3 134.30(16) . 1_455 ?
O1A C2A C3A 119.8(2) . . ?
O2A C2A O1A 123.1(2) . . ?
O2A C2A C3A 117.0(2) . . ?
O1B C2B O2B 125.2(2) . . ?
O1B C2B C3B 117.7(2) . . ?
O2B C2B C3B 117.0(2) . . ?
O1C C2C O2C 123.8(2) . . ?
O1C C2C C3C 119.0(2) . . ?
O2C C2C C3C 117.2(2) . . ?
O1D C2D C3D 119.7(2) . . ?
O2D C2D O1D 122.5(2) . . ?
O2D C2D C3D 117.8(2) . . ?
O1E C2E Yb1 59.61(13) . 1_645 ?
O1E C2E C3E 119.8(2) . . ?
O2E C2E Yb1 63.43(13) . 1_645 ?
O2E C2E O1E 118.5(2) . . ?
O2E C2E C3E 121.5(2) . . ?
C3E C2E Yb1 154.61(17) . 1_645 ?
C4A C3A C2A 119.3(2) . . ?
C8A C3A C2A 120.1(2) . . ?
C8A C3A C4A 120.4(2) . . ?
C4B C3B C2B 119.4(2) . . ?
C8B C3B C2B 121.4(2) . . ?
C8B C3B C4B 119.1(2) . . ?
C4C C3C C2C 120.8(2) . . ?
C4C C3C C5C 119.3(2) . 2_576 ?
C5C C3C C2C 119.8(2) 2_576 . ?
C4D C3D C2D 120.9(2) . . ?
C4D C3D C5D 119.3(2) . 2_666 ?
C5D C3D C2D 119.8(2) 2_666 . ?
C4E C3E C2E 119.8(2) . . ?
C4E C3E C5E 119.0(2) . 2_766 ?
C5E C3E C2E 121.1(2) 2_766 . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.9(2) . . ?
C5A C4A H4A 120.1 . . ?
C3B C4B H4B 119.7 . . ?
C3B C4B C5B 120.6(2) . . ?
C5B C4B H4B 119.7 . . ?
C3C C4C H4C 119.9 . . ?
C3C C4C C5C 120.3(3) . . ?
C5C C4C H4C 119.9 . . ?
C3D C4D H4D 119.6 . . ?
C3D C4D C5D 120.9(2) . . ?
C5D C4D H4D 119.6 . . ?
C3E C4E H4E 119.8 . . ?
C3E C4E C5E 120.4(3) . . ?
C5E C4E H4E 119.8 . . ?
C4A C5A H5AA 120.1 . . ?
C4A C5A C6A 119.8(2) . . ?
C6A C5A H5AA 120.1 . . ?
C4B C5B H5BA 119.8 . . ?
C4B C5B C6B 120.3(2) . . ?
C6B C5B H5BA 119.8 . . ?
C3C C5C C4C 120.4(3) 2_576 . ?
C3C C5C H5C 119.8 2_576 . ?
C4C C5C H5C 119.8 . . ?
C3D C5D H5D 120.1 2_666 . ?
C4D C5D C3D 119.8(2) . 2_666 ?
C4D C5D H5D 120.1 . . ?
C3E C5E H5E 119.7 2_766 . ?
C4E C5E C3E 120.6(3) . 2_766 ?
C4E C5E H5E 119.7 . . ?
C5A C6A C7A 120.3(2) . . ?
C5A C6A C9A 119.6(2) . . ?
C7A C6A C9A 119.9(2) . . ?
C5B C6B C9B 120.1(2) . . ?
C7B C6B C5B 118.9(2) . . ?
C7B C6B C9B 121.0(2) . . ?
C6A C7A H7A 120.1 . . ?
C6A C7A C8A 119.9(3) . . ?
C8A C7A H7A 120.1 . . ?
C6B C7B H7B 119.7 . . ?
C6B C7B C8B 120.5(3) . . ?
C8B C7B H7B 119.7 . . ?
C3A C8A C7A 119.5(3) . . ?
C3A C8A H8A 120.3 . . ?
C7A C8A H8A 120.3 . . ?
C3B C8B C7B 120.5(3) . . ?
C3B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
O9A C9A C6A 116.6(2) . . ?
O10A C9A O9A 124.6(2) . . ?
O10A C9A C6A 118.7(2) . . ?
O9B C9B O10B 124.3(2) . . ?
O9B C9B C6B 118.3(2) . . ?
O10B C9B C6B 117.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.795
_oxdiff_exptl_absorpt_empirical_full_min 0.479
####################################################################### 
# 
# 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_ymt1
_database_code_depnum_ccdc_archive 'CCDC 1892236'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
_audit_creation_date             2017-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H17 N2 O9 S Yb'
_chemical_formula_sum            'C14 H17 N2 O9 S Yb'
_chemical_formula_weight         562.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H17 N2 O9 S Yb'
_chemical_oxdiff_usercomment     ymt27
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.35690(19)
_cell_length_b                   14.18712(18)
_cell_length_c                   16.9515(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3693.22(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3310
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.228
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 24 0.0170
-4 19 5 0.0398
0 -2 -24 0.0085
-12 -16 5 0.0192
-1 -4 -23 0.0081
2 8 22 0.0211
-1 1 24 0.0166
14 -13 -9 0.0219
6 -17 10 0.0181
13 12 -13 0.0286
-16 13 -7 0.0513

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 2.0000 24.0000 0.3448 -0.3072 -0.8974
-4.0000 19.0000 5.0000 -0.1287 0.7416 -0.6432
-0.0000 -2.0000 -24.0000 -0.3448 0.3072 0.8974
-12.0000 -16.0000 5.0000 0.8526 -0.4021 0.3201
-1.0000 -4.0000 -23.0000 -0.2516 0.2389 0.9208
2.0000 8.0000 22.0000 0.1202 -0.0943 -0.9962
-1.0000 1.0000 24.0000 0.4028 -0.3213 -0.8647
14.0000 -13.0000 -9.0000 -0.4386 -0.6891 0.5613
6.0000 -17.0000 10.0000 0.2521 -0.9531 0.0495
13.0000 12.0000 -13.0000 -0.9425 0.3532 0.0590
-16.0000 13.0000 -7.0000 0.2610 0.9929 0.0157

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54685
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.775
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  58.00   1.00   60.00    --  -18.31  77.00 120.00  109
  2  ω   -107.00 -57.00   1.00   60.00    --  -18.31-178.00 150.00   50
  3  ω    -20.00  60.00   1.00   60.00    --   19.24 -99.00  30.00   80
  4  ω    -61.00  60.00   1.00   60.00    --   19.24 -19.00-180.00  121
  5  ω     -9.00  33.00   1.00   60.00    --   19.24  57.00 -30.00   42
  6  ω    -13.00  95.00   1.00   60.00    --   19.24  77.00-180.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388573000
_diffrn_orient_matrix_UB_12      -0.0191559000
_diffrn_orient_matrix_UB_13      0.0159618000
_diffrn_orient_matrix_UB_21      -0.0240501000
_diffrn_orient_matrix_UB_22      0.0381741000
_diffrn_orient_matrix_UB_23      -0.0159801000
_diffrn_orient_matrix_UB_31      -0.0066893000
_diffrn_orient_matrix_UB_32      -0.0259938000
_diffrn_orient_matrix_UB_33      -0.0352236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5316
_reflns_number_total             6447
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+7.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
The methyl groups of one of the DMF molecules (C1B-C5B) is undergoing large thermal motion and 
had large thermal parameters so this DMF was refined with a SIMU restraint.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1B \\sim C2B \\sim N3B \\sim C3B \\sim C4B: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C4(H4), C5(H5), C7(H7)
3.b Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,
 H4BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.47180(2) 0.51498(2) 0.60902(2) 0.01665(4) Uani 1 1 d . . . . .
S9 S 0.40625(7) 0.73808(7) 0.61725(5) 0.0435(3) Uani 1 1 d . . . . .
O1 O 0.46286(13) 0.59456(14) 0.49205(12) 0.0214(4) Uani 1 1 d . . . . .
O1A O 0.38470(16) 0.4467(2) 0.70229(14) 0.0375(6) Uani 1 1 d . . . . .
O1B O 0.53124(18) 0.5534(2) 0.72964(15) 0.0402(6) Uani 1 1 d . U . . .
O2 O 0.46088(16) 0.63162(17) 0.36756(14) 0.0323(5) Uani 1 1 d . . . . .
O9A O 0.3845(2) 0.6402(2) 0.63593(15) 0.0540(9) Uani 1 1 d . . . . .
O9B O 0.3694(3) 0.8010(2) 0.67480(17) 0.0674(11) Uani 1 1 d . . . . .
O9C O 0.4982(2) 0.7498(3) 0.6022(2) 0.0741(12) Uani 1 1 d . . . . .
O10 O 0.11223(14) 0.93436(16) 0.41527(12) 0.0248(4) Uani 1 1 d . . . . .
O11 O 0.14011(14) 0.94333(17) 0.54470(12) 0.0285(5) Uani 1 1 d . . . . .
N3A N 0.3314(2) 0.4259(2) 0.82322(18) 0.0413(7) Uani 1 1 d . . . . .
N3B N 0.6012(3) 0.6233(3) 0.8290(2) 0.0578(8) Uani 1 1 d . U . . .
C2 C 0.43787(19) 0.6484(2) 0.43721(18) 0.0216(5) Uani 1 1 d . . . . .
C2A C 0.3956(3) 0.4268(3) 0.7727(2) 0.0384(8) Uani 1 1 d . . . . .
H2A H 0.4513 0.4121 0.7902 0.046 Uiso 1 1 calc R . . . .
C2B C 0.5622(3) 0.6216(3) 0.7613(3) 0.0484(7) Uani 1 1 d . U . . .
H2B H 0.5577 0.6786 0.7345 0.058 Uiso 1 1 calc R . . . .
C3 C 0.3749(2) 0.7278(2) 0.45187(18) 0.0239(6) Uani 1 1 d . . . . .
C3A C 0.2444(3) 0.4491(4) 0.7945(3) 0.0619(13) Uani 1 1 d . . . . .
H3AA H 0.2478 0.5022 0.7595 0.093 Uiso 1 1 calc GR . . . .
H3AB H 0.2074 0.4643 0.8383 0.093 Uiso 1 1 calc GR . . . .
H3AC H 0.2208 0.3960 0.7666 0.093 Uiso 1 1 calc GR . . . .
C3B C 0.6181(5) 0.5377(4) 0.8721(3) 0.0778(14) Uani 1 1 d . U . . .
H3BA H 0.5807 0.5349 0.9175 0.117 Uiso 1 1 calc GR . . . .
H3BB H 0.6778 0.5367 0.8889 0.117 Uiso 1 1 calc GR . . . .
H3BC H 0.6069 0.4844 0.8387 0.117 Uiso 1 1 calc GR . . . .
C4 C 0.3321(2) 0.7621(3) 0.38549(19) 0.0366(8) Uani 1 1 d . . . . .
H4 H 0.3505 0.7430 0.3357 0.044 Uiso 1 1 calc R . . . .
C4A C 0.3456(4) 0.4101(4) 0.9068(3) 0.0673(15) Uani 1 1 d . . . . .
H4AA H 0.4030 0.3851 0.9148 0.101 Uiso 1 1 calc GR . . . .
H4AB H 0.3032 0.3661 0.9261 0.101 Uiso 1 1 calc GR . . . .
H4AC H 0.3399 0.4687 0.9346 0.101 Uiso 1 1 calc GR . . . .
C4B C 0.6364(5) 0.7086(4) 0.8644(4) 0.0879(15) Uani 1 1 d . U . . .
H4BA H 0.6979 0.7118 0.8545 0.132 Uiso 1 1 calc GR . . . .
H4BB H 0.6262 0.7076 0.9202 0.132 Uiso 1 1 calc GR . . . .
H4BC H 0.6083 0.7626 0.8417 0.132 Uiso 1 1 calc GR . . . .
C5 C 0.2625(2) 0.8242(3) 0.39197(19) 0.0380(9) Uani 1 1 d . . . . .
H5 H 0.2335 0.8446 0.3469 0.046 Uiso 1 1 calc R . . . .
C6 C 0.23638(19) 0.8557(2) 0.46552(18) 0.0238(6) Uani 1 1 d . . . . .
C7 C 0.28277(19) 0.8281(2) 0.53185(17) 0.0224(6) Uani 1 1 d . . . . .
H7 H 0.2678 0.8525 0.5809 0.027 Uiso 1 1 calc R . . . .
C8 C 0.35145(19) 0.7642(2) 0.52607(17) 0.0221(6) Uani 1 1 d . . . . .
C10 C 0.15623(18) 0.9165(2) 0.47580(18) 0.0222(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 3.8199(2) 5_666 ?
Yb1 O1 2.286(2) . ?
Yb1 O1 2.521(2) 5_666 ?
Yb1 O1A 2.286(2) . ?
Yb1 O1B 2.304(2) . ?
Yb1 O2 2.356(2) 5_666 ?
Yb1 O9A 2.272(3) . ?
Yb1 O10 2.310(2) 4_566 ?
Yb1 O11 2.275(2) 8_655 ?
Yb1 C2 2.813(3) 5_666 ?
S9 O9A 1.463(3) . ?
S9 O9B 1.438(3) . ?
S9 O9C 1.445(4) . ?
S9 C8 1.799(3) . ?
O1 Yb1 2.521(2) 5_666 ?
O1 C2 1.263(3) . ?
O1A C2A 1.237(4) . ?
O1B C2B 1.205(5) . ?
O2 Yb1 2.356(2) 5_666 ?
O2 C2 1.255(4) . ?
O10 Yb1 2.310(2) 4_466 ?
O10 C10 1.255(3) . ?
O11 Yb1 2.275(2) 8_665 ?
O11 C10 1.253(4) . ?
N3A C2A 1.306(5) . ?
N3A C3A 1.460(6) . ?
N3A C4A 1.450(5) . ?
N3B C2B 1.296(5) . ?
N3B C3B 1.441(6) . ?
N3B C4B 1.454(6) . ?
C2 Yb1 2.813(3) 5_666 ?
C2 C3 1.505(4) . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C3 C4 1.391(4) . ?
C3 C8 1.407(4) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 C7 1.387(4) . ?
C6 C10 1.513(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 Yb1 39.58(5) . 5_666 ?
O1 Yb1 Yb1 35.29(4) 5_666 5_666 ?
O1 Yb1 O1 74.87(7) . 5_666 ?
O1 Yb1 O1A 140.71(8) . . ?
O1 Yb1 O1B 132.59(9) . . ?
O1 Yb1 O2 127.48(8) . 5_666 ?
O1 Yb1 O10 75.39(7) . 4_566 ?
O1 Yb1 C2 26.68(7) 5_666 5_666 ?
O1 Yb1 C2 101.25(8) . 5_666 ?
O1A Yb1 Yb1 139.00(7) . 5_666 ?
O1A Yb1 O1 116.21(8) . 5_666 ?
O1A Yb1 O1B 73.64(9) . . ?
O1A Yb1 O2 76.49(9) . 5_666 ?
O1A Yb1 O10 143.25(8) . 4_566 ?
O1A Yb1 C2 97.59(9) . 5_666 ?
O1B Yb1 Yb1 142.66(7) . 5_666 ?
O1B Yb1 O1 126.22(9) . 5_666 ?
O1B Yb1 O2 83.41(9) . 5_666 ?
O1B Yb1 O10 73.43(9) . 4_566 ?
O1B Yb1 C2 104.27(9) . 5_666 ?
O2 Yb1 Yb1 88.01(6) 5_666 5_666 ?
O2 Yb1 O1 52.83(7) 5_666 5_666 ?
O2 Yb1 C2 26.25(8) 5_666 5_666 ?
O9A Yb1 Yb1 114.52(6) . 5_666 ?
O9A Yb1 O1 148.57(8) . 5_666 ?
O9A Yb1 O1 75.67(8) . . ?
O9A Yb1 O1A 81.20(11) . . ?
O9A Yb1 O1B 82.58(11) . . ?
O9A Yb1 O2 156.24(9) . 5_666 ?
O9A Yb1 O10 110.09(11) . 4_566 ?
O9A Yb1 O11 89.98(11) . 8_655 ?
O9A Yb1 C2 172.46(11) . 5_666 ?
O10 Yb1 Yb1 69.54(5) 4_566 5_666 ?
O10 Yb1 O1 72.49(7) 4_566 5_666 ?
O10 Yb1 O2 83.98(8) 4_566 5_666 ?
O10 Yb1 C2 75.31(8) 4_566 5_666 ?
O11 Yb1 Yb1 69.99(5) 8_655 5_666 ?
O11 Yb1 O1 76.09(8) 8_655 . ?
O11 Yb1 O1 72.52(7) 8_655 5_666 ?
O11 Yb1 O1A 72.55(8) 8_655 . ?
O11 Yb1 O1B 146.10(9) 8_655 . ?
O11 Yb1 O2 91.02(9) 8_655 5_666 ?
O11 Yb1 O10 139.36(7) 8_655 4_566 ?
O11 Yb1 C2 82.58(9) 8_655 5_666 ?
C2 Yb1 Yb1 61.77(6) 5_666 5_666 ?
O9A S9 C8 105.94(16) . . ?
O9B S9 O9A 110.6(2) . . ?
O9B S9 O9C 115.7(2) . . ?
O9B S9 C8 105.72(15) . . ?
O9C S9 O9A 111.8(2) . . ?
O9C S9 C8 106.39(19) . . ?
Yb1 O1 Yb1 105.14(7) . 5_666 ?
C2 O1 Yb1 89.64(17) . 5_666 ?
C2 O1 Yb1 162.84(19) . . ?
C2A O1A Yb1 133.2(2) . . ?
C2B O1B Yb1 137.8(3) . . ?
C2 O2 Yb1 97.63(18) . 5_666 ?
S9 O9A Yb1 124.3(2) . . ?
C10 O10 Yb1 135.37(19) . 4_466 ?
C10 O11 Yb1 137.03(19) . 8_665 ?
C2A N3A C3A 118.0(3) . . ?
C2A N3A C4A 121.9(4) . . ?
C4A N3A C3A 119.9(4) . . ?
C2B N3B C3B 121.1(4) . . ?
C2B N3B C4B 123.5(4) . . ?
C3B N3B C4B 115.2(4) . . ?
O1 C2 Yb1 63.68(15) . 5_666 ?
O1 C2 C3 121.8(3) . . ?
O2 C2 Yb1 56.12(15) . 5_666 ?
O2 C2 O1 119.5(3) . . ?
O2 C2 C3 118.6(3) . . ?
C3 C2 Yb1 168.4(2) . 5_666 ?
O1A C2A N3A 122.2(4) . . ?
O1A C2A H2A 118.9 . . ?
N3A C2A H2A 118.9 . . ?
O1B C2B N3B 126.2(4) . . ?
O1B C2B H2B 116.9 . . ?
N3B C2B H2B 116.9 . . ?
C4 C3 C2 115.6(3) . . ?
C4 C3 C8 118.3(3) . . ?
C8 C3 C2 126.0(3) . . ?
N3A C3A H3AA 109.5 . . ?
N3A C3A H3AB 109.5 . . ?
N3A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N3B C3B H3BA 109.5 . . ?
N3B C3B H3BB 109.5 . . ?
N3B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
N3A C4A H4AA 109.5 . . ?
N3A C4A H4AB 109.5 . . ?
N3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N3B C4B H4BA 109.5 . . ?
N3B C4B H4BB 109.5 . . ?
N3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 C10 121.6(3) . . ?
C7 C6 C10 119.0(3) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 S9 124.9(2) . . ?
C7 C8 S9 115.3(2) . . ?
C7 C8 C3 119.7(3) . . ?
O10 C10 C6 117.3(3) . . ?
O11 C10 O10 126.5(3) . . ?
O11 C10 C6 116.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.709
