# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Yb_1
_database_code_depnum_ccdc_archive 'CCDC 1985219'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;INDIAN INSTITUTE OF TECHNOLOGY, BOMBAY
India
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H60 N2 O10 P4 Yb, C2 H6 O, N O3'
_chemical_formula_sum            'C74 H66 N3 O14 P4 Yb'
_chemical_formula_weight         1518.21

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   15.9815(4)
_cell_length_b                   16.5996(3)
_cell_length_c                   26.6002(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7056.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20215
_cell_measurement_theta_min      1.8420
_cell_measurement_theta_max      31.1410

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             3092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.482
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32667
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6204
_reflns_number_gt                5125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'DIAMOND (Crystal Impact GbR, 2005)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+14.7378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6204
_refine_ls_number_parameters     461
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.2500 0.7500 0.70714(2) 0.01751(9) Uani 1 2 d S T P . .
P1 P 0.09207(7) 0.72213(6) 0.80745(4) 0.0234(2) Uani 1 1 d . . . . .
P2 P 0.41004(7) 0.67196(6) 0.61815(4) 0.0228(2) Uani 1 1 d . . . . .
O1 O 0.15296(18) 0.74110(16) 0.76622(10) 0.0253(6) Uani 1 1 d . . . . .
O2 O 0.33584(17) 0.69996(16) 0.64806(10) 0.0261(6) Uani 1 1 d . . . . .
O3 O 0.17299(18) 0.63513(16) 0.67702(10) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.26698(17) 0.61005(17) 0.73313(11) 0.0270(7) Uani 1 1 d . . . . .
O5 O 0.1950(2) 0.51146(18) 0.70058(13) 0.0427(8) Uani 1 1 d . . . . .
N1 N 0.2111(2) 0.5828(2) 0.70363(12) 0.0256(8) Uani 1 1 d . . . . .
C1 C 0.0543(3) 0.8144(3) 0.83495(15) 0.0271(9) Uani 1 1 d . . . . .
C2 C 0.1098(3) 0.8790(3) 0.83858(19) 0.0414(12) Uani 1 1 d . . . . .
H2 H 0.1662 0.8729 0.8279 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0828(4) 0.9516(3) 0.8576(2) 0.0528(14) Uani 1 1 d . . . . .
H3 H 0.1208 0.9953 0.8606 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0003(4) 0.9612(3) 0.87256(18) 0.0485(14) Uani 1 1 d . . . . .
H4 H -0.0195 1.0119 0.8845 0.058 Uiso 1 1 calc R U . . .
C5 C -0.0532(3) 0.8978(3) 0.86996(18) 0.0449(13) Uani 1 1 d . . . . .
H5 H -0.1094 0.9040 0.8810 0.054 Uiso 1 1 calc R U . . .
C6 C -0.0269(3) 0.8237(3) 0.85140(16) 0.0368(11) Uani 1 1 d . . . . .
H6 H -0.0647 0.7797 0.8501 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0044(3) 0.6660(2) 0.78419(15) 0.0260(9) Uani 1 1 d . . . . .
C8 C -0.0133(3) 0.6682(3) 0.73293(16) 0.0327(10) Uani 1 1 d . . . . .
H8 H 0.0211 0.6984 0.7108 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0810(3) 0.6262(3) 0.71469(19) 0.0439(13) Uani 1 1 d . . . . .
H9 H -0.0932 0.6279 0.6797 0.053 Uiso 1 1 calc R U . . .
C10 C -0.1317(3) 0.5816(3) 0.7463(2) 0.0424(12) Uani 1 1 d . . . . .
H10 H -0.1783 0.5529 0.7332 0.051 Uiso 1 1 calc R U . . .
C11 C -0.1139(3) 0.5792(3) 0.79670(19) 0.0428(13) Uani 1 1 d . . . . .
H11 H -0.1483 0.5484 0.8186 0.051 Uiso 1 1 calc R U . . .
C12 C -0.0465(3) 0.6211(3) 0.81596(18) 0.0359(11) Uani 1 1 d . . . . .
H12 H -0.0349 0.6193 0.8510 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1371(3) 0.6618(3) 0.85704(15) 0.0272(9) Uani 1 1 d . . . . .
C14 C 0.1541(3) 0.5810(3) 0.84758(17) 0.0338(10) Uani 1 1 d . . . . .
H14 H 0.1424 0.5588 0.8154 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1880(3) 0.5326(3) 0.88487(18) 0.0427(12) Uani 1 1 d . . . . .
H15 H 0.2001 0.4776 0.8783 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2040(4) 0.5654(3) 0.9317(2) 0.0500(14) Uani 1 1 d . . . . .
H16 H 0.2266 0.5324 0.9575 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1875(4) 0.6451(4) 0.94133(19) 0.0535(15) Uani 1 1 d . . . . .
H17 H 0.1995 0.6671 0.9735 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1534(3) 0.6936(3) 0.90409(17) 0.0428(12) Uani 1 1 d . . . . .
H18 H 0.1412 0.7485 0.9109 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3915(3) 0.5744(2) 0.59089(14) 0.0248(9) Uani 1 1 d . . . . .
C20 C 0.3100(3) 0.5467(3) 0.58437(16) 0.0328(10) Uani 1 1 d . . . . .
H20 H 0.2641 0.5791 0.5947 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2957(3) 0.4719(3) 0.56276(19) 0.0443(12) Uani 1 1 d . . . . .
H21 H 0.2401 0.4527 0.5588 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3627(4) 0.4252(3) 0.54699(17) 0.0427(13) Uani 1 1 d . . . . .
H22 H 0.3528 0.3744 0.5317 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4432(3) 0.4522(3) 0.55340(16) 0.0355(11) Uani 1 1 d . . . . .
H23 H 0.4888 0.4199 0.5426 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4584(3) 0.5260(3) 0.57547(15) 0.0310(10) Uani 1 1 d . . . . .
H24 H 0.5143 0.5439 0.5802 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5017(3) 0.6590(2) 0.65641(15) 0.0263(9) Uani 1 1 d . . . . .
C26 C 0.4905(3) 0.6133(3) 0.70033(15) 0.0315(10) Uani 1 1 d . . . . .
H26 H 0.4367 0.5933 0.7088 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5582(3) 0.5974(3) 0.73129(18) 0.0389(11) Uani 1 1 d . . . . .
H27 H 0.5509 0.5660 0.7608 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6359(3) 0.6273(3) 0.7192(2) 0.0455(13) Uani 1 1 d . . . . .
H28 H 0.6821 0.6172 0.7407 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6471(3) 0.6720(3) 0.6756(2) 0.0502(14) Uani 1 1 d . . . . .
H29 H 0.7012 0.6916 0.6673 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5799(3) 0.6885(3) 0.64411(18) 0.0378(11) Uani 1 1 d . . . . .
H30 H 0.5876 0.7197 0.6145 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4306(3) 0.7407(2) 0.56730(15) 0.0288(10) Uani 1 1 d . . . . .
C32 C 0.3840(3) 0.8106(3) 0.56486(18) 0.0458(13) Uani 1 1 d . . . . .
H32 H 0.3442 0.8220 0.5904 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3947(4) 0.8641(3) 0.5254(2) 0.0594(17) Uani 1 1 d . . . . .
H33 H 0.3620 0.9118 0.5237 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4531(4) 0.8476(3) 0.4889(2) 0.0572(15) Uani 1 1 d . . . . .
H34 H 0.4612 0.8846 0.4621 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5003(4) 0.7781(4) 0.4907(2) 0.0586(16) Uani 1 1 d . . . . .
H35 H 0.5403 0.7671 0.4652 0.070 Uiso 1 1 calc R U . . .
C36 C 0.4887(4) 0.7245(3) 0.52989(18) 0.0442(13) Uani 1 1 d . . . . .
H36 H 0.5208 0.6764 0.5312 0.053 Uiso 1 1 calc R U . . .
O8 O 0.8302(8) 0.6396(6) 0.5898(3) 0.119(5) Uani 0.5 1 d D . P . .
O6 O 0.7940(7) 0.6703(8) 0.5166(5) 0.161(7) Uani 0.5 1 d D . P . .
N2 N 0.8343(8) 0.6224(6) 0.5441(3) 0.090(4) Uani 0.5 1 d D U P . .
O7 O 0.8695(7) 0.5629(7) 0.5269(4) 0.130(5) Uani 0.5 1 d D . P . .
C38 C 0.2500 0.2500 0.6661(5) 0.096(4) Uani 1 2 d DS T P . .
O9 O 0.3028(6) 0.2282(6) 0.5804(4) 0.076(3) Uani 0.5 1 d D . P . .
C37 C 0.2344(9) 0.2284(13) 0.6117(6) 0.107(6) Uani 0.5 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.213(3) 2_565 ?
Yb1 O1 2.213(3) . ?
Yb1 O2 2.245(3) . ?
Yb1 O2 2.245(3) 2_565 ?
Yb1 O3 2.407(3) 2_565 ?
Yb1 O3 2.407(3) . ?
Yb1 O4 2.439(3) . ?
Yb1 O4 2.439(3) 2_565 ?
Yb1 N1 2.846(3) . ?
Yb1 N1 2.846(3) 2_565 ?
P1 O1 1.500(3) . ?
P1 C7 1.793(4) . ?
P1 C1 1.802(4) . ?
P1 C13 1.806(4) . ?
P2 O2 1.502(3) . ?
P2 C25 1.796(4) . ?
P2 C19 1.799(4) . ?
P2 C31 1.800(4) . ?
O3 N1 1.275(4) . ?
O4 N1 1.272(4) . ?
O5 N1 1.214(4) . ?
C1 C6 1.379(6) . ?
C1 C2 1.394(6) . ?
C2 C3 1.377(7) . ?
C3 C4 1.395(8) . ?
C4 C5 1.352(8) . ?
C5 C6 1.390(7) . ?
C7 C12 1.389(6) . ?
C7 C8 1.393(6) . ?
C8 C9 1.376(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.371(7) . ?
C11 C12 1.381(7) . ?
C13 C18 1.383(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.386(6) . ?
C15 C16 1.383(7) . ?
C16 C17 1.373(8) . ?
C17 C18 1.388(7) . ?
C19 C20 1.392(6) . ?
C19 C24 1.399(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.386(7) . ?
C22 C23 1.374(7) . ?
C23 C24 1.379(6) . ?
C25 C30 1.382(6) . ?
C25 C26 1.405(6) . ?
C26 C27 1.384(6) . ?
C27 C28 1.376(7) . ?
C28 C29 1.388(8) . ?
C29 C30 1.390(7) . ?
C31 C32 1.381(6) . ?
C31 C36 1.387(7) . ?
C32 C33 1.385(7) . ?
C33 C34 1.376(8) . ?
C34 C35 1.379(8) . ?
C35 C36 1.382(7) . ?
O8 N2 1.250(6) . ?
O6 N2 1.258(6) . ?
N2 O7 1.226(8) . ?
C38 C37 1.510(9) . ?
C38 C37 1.510(9) 2 ?
O9 C37 1.25(2) 2 ?
O9 C37 1.374(9) . ?
C37 C37 0.87(3) 2 ?
C37 O9 1.25(2) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1 89.50(15) 2_565 . ?
O1 Yb1 O2 95.37(10) 2_565 . ?
O1 Yb1 O2 154.23(10) . . ?
O1 Yb1 O2 154.23(10) 2_565 2_565 ?
O1 Yb1 O2 95.37(10) . 2_565 ?
O2 Yb1 O2 91.16(14) . 2_565 ?
O1 Yb1 O3 79.93(10) 2_565 2_565 ?
O1 Yb1 O3 130.36(9) . 2_565 ?
O2 Yb1 O3 75.39(9) . 2_565 ?
O2 Yb1 O3 77.66(10) 2_565 2_565 ?
O1 Yb1 O3 130.37(9) 2_565 . ?
O1 Yb1 O3 79.93(10) . . ?
O2 Yb1 O3 77.67(10) . . ?
O2 Yb1 O3 75.39(9) 2_565 . ?
O3 Yb1 O3 141.12(13) 2_565 . ?
O1 Yb1 O4 77.54(9) 2_565 . ?
O1 Yb1 O4 79.23(10) . . ?
O2 Yb1 O4 77.18(10) . . ?
O2 Yb1 O4 128.23(10) 2_565 . ?
O3 Yb1 O4 142.38(9) 2_565 . ?
O3 Yb1 O4 52.89(9) . . ?
O1 Yb1 O4 79.23(10) 2_565 2_565 ?
O1 Yb1 O4 77.54(9) . 2_565 ?
O2 Yb1 O4 128.22(10) . 2_565 ?
O2 Yb1 O4 77.18(10) 2_565 2_565 ?
O3 Yb1 O4 52.89(9) 2_565 2_565 ?
O3 Yb1 O4 142.38(9) . 2_565 ?
O4 Yb1 O4 147.07(13) . 2_565 ?
O1 Yb1 N1 103.98(10) 2_565 . ?
O1 Yb1 N1 78.75(10) . . ?
O2 Yb1 N1 75.51(10) . . ?
O2 Yb1 N1 101.79(10) 2_565 . ?
O3 Yb1 N1 150.88(9) 2_565 . ?
O3 Yb1 N1 26.44(9) . . ?
O4 Yb1 N1 26.45(10) . . ?
O4 Yb1 N1 156.05(10) 2_565 . ?
O1 Yb1 N1 78.75(10) 2_565 2_565 ?
O1 Yb1 N1 103.98(10) . 2_565 ?
O2 Yb1 N1 101.79(10) . 2_565 ?
O2 Yb1 N1 75.51(10) 2_565 2_565 ?
O3 Yb1 N1 26.44(9) 2_565 2_565 ?
O3 Yb1 N1 150.88(9) . 2_565 ?
O4 Yb1 N1 156.05(10) . 2_565 ?
O4 Yb1 N1 26.45(10) 2_565 2_565 ?
N1 Yb1 N1 176.25(13) . 2_565 ?
O1 P1 C7 111.35(18) . . ?
O1 P1 C1 109.60(18) . . ?
C7 P1 C1 108.7(2) . . ?
O1 P1 C13 113.06(18) . . ?
C7 P1 C13 106.00(19) . . ?
C1 P1 C13 107.95(19) . . ?
O2 P2 C25 112.37(17) . . ?
O2 P2 C19 111.23(18) . . ?
C25 P2 C19 104.78(19) . . ?
O2 P2 C31 110.26(18) . . ?
C25 P2 C31 110.6(2) . . ?
C19 P2 C31 107.31(18) . . ?
P1 O1 Yb1 171.17(18) . . ?
P2 O2 Yb1 165.40(18) . . ?
N1 O3 Yb1 96.4(2) . . ?
N1 O4 Yb1 94.9(2) . . ?
O5 N1 O4 122.4(4) . . ?
O5 N1 O3 121.8(4) . . ?
O4 N1 O3 115.8(3) . . ?
O5 N1 Yb1 178.0(3) . . ?
O4 N1 Yb1 58.63(18) . . ?
O3 N1 Yb1 57.18(18) . . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 P1 122.6(4) . . ?
C2 C1 P1 117.9(3) . . ?
C3 C2 C1 119.9(5) . . ?
C2 C3 C4 120.3(5) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 121.1(5) . . ?
C1 C6 C5 119.8(5) . . ?
C12 C7 C8 119.4(4) . . ?
C12 C7 P1 121.7(3) . . ?
C8 C7 P1 118.9(3) . . ?
C9 C8 C7 119.5(4) . . ?
C8 C9 C10 121.2(5) . . ?
C11 C10 C9 119.3(5) . . ?
C10 C11 C12 120.6(4) . . ?
C11 C12 C7 120.1(4) . . ?
C18 C13 C14 119.6(4) . . ?
C18 C13 P1 121.7(3) . . ?
C14 C13 P1 118.7(3) . . ?
C15 C14 C13 120.3(4) . . ?
C16 C15 C14 119.3(5) . . ?
C17 C16 C15 120.8(5) . . ?
C16 C17 C18 120.1(5) . . ?
C13 C18 C17 119.9(5) . . ?
C20 C19 C24 119.3(4) . . ?
C20 C19 P2 120.1(3) . . ?
C24 C19 P2 120.6(3) . . ?
C21 C20 C19 120.1(4) . . ?
C22 C21 C20 119.9(5) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C24 120.5(4) . . ?
C23 C24 C19 120.0(4) . . ?
C30 C25 C26 120.2(4) . . ?
C30 C25 P2 124.1(3) . . ?
C26 C25 P2 115.6(3) . . ?
C27 C26 C25 119.9(4) . . ?
C28 C27 C26 119.8(5) . . ?
C27 C28 C29 120.3(5) . . ?
C28 C29 C30 120.6(5) . . ?
C25 C30 C29 119.1(5) . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 P2 118.0(3) . . ?
C36 C31 P2 122.6(3) . . ?
C31 C32 C33 120.5(5) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C35 120.9(5) . . ?
C34 C35 C36 119.4(5) . . ?
C35 C36 C31 120.4(5) . . ?
O7 N2 O8 124.9(9) . . ?
O7 N2 O6 121.8(8) . . ?
O8 N2 O6 113.2(8) . . ?
C37 C38 C37 33.6(13) . 2 ?
C37 O9 C37 38.5(14) 2 . ?
C37 C37 O9 78(2) 2 2 ?
C37 C37 O9 63.0(15) 2 . ?
O9 C37 O9 88.6(14) 2 . ?
C37 C37 C38 73.2(6) 2 . ?
O9 C37 C38 125.4(14) 2 . ?
O9 C37 C38 116.7(11) . . ?

_refine_diff_density_max         1.301
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.125



# start Validation Reply Form
_vrf_PLAT315_Yb_1                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C38 Check 
RESPONSE: H-atoms of the disordered ethanol solvate could not be refined 
to a meaningful solution.
;

_vrf_PLAT430_Yb_1                
;
PROBLEM: Short Inter D...A Contact O6 ..O9 . 2.76 Ang.
 1/2+x,1/2+y,1-z = 6_666 Check 
RESPONSE: Hydroxyl H-atom of the disordered lattice ethanol molecule could
not be located.
;

_vrf_PLAT041_Yb_1                
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check 
RESPONSE: H-atoms could not be suitably AFIXed due to disorder in the 
ethanol solvate. These atoms were omitted from the model, but were 
included in the formula for the calculation.
;


_vrf_PLAT043_Yb_1                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 6.04 Check 
RESPONSE: H-atoms could not be suitably AFIXed due to disorder in the 
ethanol solvate. These atoms were omitted from the model, but were 
included in the formula for the calculation.
;


# end Validation Reply Form
####################################################################### 
# 
# 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_Yb_2
_database_code_depnum_ccdc_archive 'CCDC 1985220'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;INDIAN INSTITUTE OF TECHNOLOGY, BOMBAY
India
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C74 H60 F6 O10 P4 S2 Yb), 2(C F3 O3 S), 0.5(C4 H12 O2)'
_chemical_formula_sum            'C152 H126 F18 O27 P8 S6 Yb2'
_chemical_formula_weight         3512.72

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   13.6979(2)
_cell_length_b                   14.6330(2)
_cell_length_c                   19.8834(2)
_cell_angle_alpha                94.5990(10)
_cell_angle_beta                 108.1590(10)
_cell_angle_gamma                90.6140(10)
_cell_volume                     3772.08(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    65893
_cell_measurement_theta_min      2.1290
_cell_measurement_theta_max      26.9880

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.493
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143550
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13224
_reflns_number_gt                12628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'DIAMOND (Crystal Impact GbR, 2005)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+7.6113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13224
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.19122(2) 0.73662(2) 0.27147(2) 0.02537(6) Uani 1 1 d . . . . .
S1 S 0.40636(8) 0.75821(8) 0.43148(5) 0.0408(2) Uani 1 1 d . . . . .
P2 P 0.25047(7) 0.51650(6) 0.19409(5) 0.0300(2) Uani 1 1 d . . . . .
P3 P 0.33849(7) 0.87133(7) 0.18585(5) 0.0313(2) Uani 1 1 d . . . . .
P1 P 0.09578(7) 0.61568(6) 0.39650(5) 0.0298(2) Uani 1 1 d . . . . .
P4 P 0.07770(7) 0.94773(6) 0.31625(5) 0.0317(2) Uani 1 1 d . . . . .
F2 F 0.5619(2) 0.6905(2) 0.3971(2) 0.0864(11) Uani 1 1 d . . . . .
F1 F 0.5449(2) 0.8324(2) 0.38412(18) 0.0756(9) Uani 1 1 d . . . . .
F3 F 0.6019(2) 0.7879(2) 0.48984(18) 0.0821(10) Uani 1 1 d . . . . .
O4 O 0.13977(18) 0.86337(16) 0.31539(13) 0.0308(5) Uani 1 1 d . . . . .
O3 O 0.2631(2) 0.81916(17) 0.21147(14) 0.0344(6) Uani 1 1 d . . . . .
O1 O 0.1323(2) 0.66193(17) 0.34323(13) 0.0338(6) Uani 1 1 d . . . . .
O5 O 0.3449(2) 0.7457(2) 0.35661(14) 0.0392(6) Uani 1 1 d . . . . .
O7 O 0.4091(3) 0.6781(3) 0.46797(19) 0.0714(11) Uani 1 1 d . . . . .
O6 O 0.3932(3) 0.8443(3) 0.46495(19) 0.0715(11) Uani 1 1 d . . . . .
O2 O 0.23753(19) 0.61085(17) 0.22613(13) 0.0317(5) Uani 1 1 d . . . . .
O8 O 0.0375(2) 0.7288(2) 0.18896(15) 0.0460(7) Uani 1 1 d . . . . .
C39 C 0.5327(4) 0.6637(4) 0.1933(3) 0.0621(13) Uani 1 1 d . . . . .
H39 H 0.5547 0.6140 0.2216 0.075 Uiso 1 1 calc R U . . .
C4 C -0.2505(4) 0.5589(4) 0.3260(3) 0.0661(15) Uani 1 1 d . . . . .
H4 H -0.3217 0.5424 0.3119 0.079 Uiso 1 1 calc R U . . .
C0AA C -0.0422(3) 0.6033(3) 0.3682(2) 0.0341(8) Uani 1 1 d . . . . .
C2 C -0.0920(3) 0.5672(3) 0.2990(2) 0.0464(10) Uani 1 1 d . . . . .
H2 H -0.0548 0.5585 0.2660 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1961(4) 0.7738(3) 0.6156(2) 0.0499(11) Uani 1 1 d . . . . .
H10 H 0.2148 0.8074 0.6609 0.060 Uiso 1 1 calc R U . . .
C5 C -0.2026(4) 0.5972(4) 0.3931(3) 0.0617(14) Uani 1 1 d . . . . .
H5 H -0.2408 0.6083 0.4253 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1800(4) 0.6799(3) 0.6098(2) 0.0517(11) Uani 1 1 d . . . . .
H11 H 0.1885 0.6485 0.6511 0.062 Uiso 1 1 calc R U . . .
C53 C 0.4353(4) 1.0457(3) 0.3645(3) 0.0516(11) Uani 1 1 d . . . . .
H53 H 0.4145 1.0605 0.4053 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1515(4) 0.6316(3) 0.5435(2) 0.0446(10) Uani 1 1 d . . . . .
H12 H 0.1406 0.5669 0.5395 0.054 Uiso 1 1 calc R U . . .
C3 C -0.1964(4) 0.5438(4) 0.2781(3) 0.0623(14) Uani 1 1 d . . . . .
H3 H -0.2305 0.5175 0.2312 0.075 Uiso 1 1 calc R U . . .
C69 C 0.0877(4) 1.0608(4) 0.1403(3) 0.0662(14) Uani 1 1 d . . . . .
H69 H 0.0731 1.0418 0.0912 0.079 Uiso 1 1 calc R U . . .
C61 C -0.0570(3) 0.9185(3) 0.2901(2) 0.0353(8) Uani 1 1 d . . . . .
C37 C 0.4293(2) 0.7939(2) 0.1699(2) 0.0300(8) Uani 1 1 d . . . . .
C63 C -0.1917(3) 0.8080(3) 0.2821(2) 0.0462(10) Uani 1 1 d . . . . .
H63 H -0.2130 0.7488 0.2898 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5374(5) 0.7441(4) 0.0967(3) 0.0711(15) Uani 1 1 d . . . . .
H41 H 0.5635 0.7511 0.0583 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2837(4) 0.4010(3) 0.4306(2) 0.0493(11) Uani 1 1 d . . . . .
H15 H 0.3554 0.3920 0.4428 0.059 Uiso 1 1 calc R U . . .
C55 C 0.1172(3) 1.0052(2) 0.4045(2) 0.0364(8) Uani 1 1 d . . . . .
C73 C 0.5361(3) 0.7682(3) 0.4241(3) 0.0547(12) Uani 1 1 d . . . . .
C59 C 0.0885(5) 1.1072(4) 0.4964(3) 0.0695(16) Uani 1 1 d . . . . .
H59 H 0.0446 1.1455 0.5138 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1126(4) 0.3375(3) 0.4023(2) 0.0451(10) Uani 1 1 d . . . . .
H17 H 0.0669 0.2857 0.3948 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4669(4) 0.8051(4) 0.1092(3) 0.0574(12) Uani 1 1 d . . . . .
H42 H 0.4435 0.8531 0.0793 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0746(3) 0.4251(3) 0.3960(2) 0.0376(9) Uani 1 1 d . . . . .
H18 H 0.0027 0.4334 0.3845 0.045 Uiso 1 1 calc R U . . .
C67 C 0.0974(3) 1.0280(3) 0.2579(2) 0.0384(9) Uani 1 1 d . . . . .
C19 C 0.1334(3) 0.4488(3) 0.1680(2) 0.0338(8) Uani 1 1 d . . . . .
C71 C 0.1453(6) 1.1772(4) 0.2354(4) 0.091(2) Uani 1 1 d . . . . .
H71 H 0.1701 1.2383 0.2522 0.109 Uiso 1 1 calc R U . . .
C43 C 0.2752(3) 0.9221(3) 0.1054(2) 0.0407(9) Uani 1 1 d . . . . .
C36 C 0.4171(3) 0.5073(3) 0.3145(2) 0.0433(9) Uani 1 1 d . . . . .
H36 H 0.4157 0.5723 0.3195 0.052 Uiso 1 1 calc R U . . .
C45 C 0.1578(6) 0.9029(5) -0.0129(3) 0.086(2) Uani 1 1 d . . . . .
H45 H 0.1098 0.8655 -0.0500 0.103 Uiso 1 1 calc R U . . .
C38 C 0.4640(3) 0.7235(3) 0.2088(2) 0.0441(10) Uani 1 1 d . . . . .
H38 H 0.4407 0.7146 0.2482 0.053 Uiso 1 1 calc R U . . .
C47 C 0.2497(5) 1.0434(5) 0.0285(4) 0.096(2) Uani 1 1 d . . . . .
H47 H 0.2650 1.1042 0.0203 0.116 Uiso 1 1 calc R U . . .
C40 C 0.5695(4) 0.6743(4) 0.1386(3) 0.0672(15) Uani 1 1 d . . . . .
H40 H 0.6178 0.6330 0.1295 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4098(3) 0.9579(3) 0.2527(2) 0.0348(8) Uani 1 1 d . . . . .
C7 C 0.1386(3) 0.6771(3) 0.4825(2) 0.0335(8) Uani 1 1 d . . . . .
C51 C 0.5516(4) 1.0679(3) 0.2985(3) 0.0515(11) Uani 1 1 d . . . . .
H51 H 0.6101 1.0986 0.2935 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2034(4) 0.8686(4) 0.0519(3) 0.0633(14) Uani 1 1 d . . . . .
H44 H 0.1854 0.8083 0.0596 0.076 Uiso 1 1 calc R U . . .
C20 C 0.0792(3) 0.4228(3) 0.0972(2) 0.0472(10) Uani 1 1 d . . . . .
H20 H 0.1060 0.4381 0.0607 0.057 Uiso 1 1 calc R U . . .
C46 C 0.1811(6) 0.9896(6) -0.0237(3) 0.094(2) Uani 1 1 d . . . . .
H46 H 0.1490 1.0126 -0.0684 0.113 Uiso 1 1 calc R U . . .
C21 C -0.0142(4) 0.3746(4) 0.0801(3) 0.0642(14) Uani 1 1 d . . . . .
H21 H -0.0513 0.3569 0.0318 0.077 Uiso 1 1 calc R U . . .
C48 C 0.2980(4) 1.0110(4) 0.0940(3) 0.0705(16) Uani 1 1 d . . . . .
H48 H 0.3461 1.0492 0.1305 0.085 Uiso 1 1 calc R U . . .
C22 C -0.0535(4) 0.3524(4) 0.1327(3) 0.0556(12) Uani 1 1 d . . . . .
H22 H -0.1175 0.3192 0.1205 0.067 Uiso 1 1 calc R U . . .
C50 C 0.4968(3) 1.0021(3) 0.2465(2) 0.0454(10) Uani 1 1 d . . . . .
H50 H 0.5185 0.9867 0.2062 0.055 Uiso 1 1 calc R U . . .
C23 C -0.0007(4) 0.3780(3) 0.2029(2) 0.0518(11) Uani 1 1 d . . . . .
H23 H -0.0284 0.3628 0.2390 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5215(3) 1.0892(3) 0.3578(2) 0.0469(10) Uani 1 1 d . . . . .
H52 H 0.5601 1.1336 0.3941 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0927(3) 0.4257(3) 0.2209(2) 0.0443(10) Uani 1 1 d . . . . .
H24 H 0.1294 0.4428 0.2694 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3792(3) 0.9807(3) 0.3117(2) 0.0430(9) Uani 1 1 d . . . . .
H54 H 0.3194 0.9516 0.3161 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2933(3) 0.5242(3) 0.1179(2) 0.0349(8) Uani 1 1 d . . . . .
C56 C 0.2175(3) 0.9958(3) 0.4474(2) 0.0440(10) Uani 1 1 d . . . . .
H56 H 0.2620 0.9573 0.4307 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3523(4) 0.4572(3) 0.0985(3) 0.0511(11) Uani 1 1 d . . . . .
H26 H 0.3724 0.4066 0.1263 0.061 Uiso 1 1 calc R U . . .
C58 C 0.1886(5) 1.0977(4) 0.5380(3) 0.0656(14) Uani 1 1 d . . . . .
H58 H 0.2135 1.1303 0.5837 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3818(5) 0.4642(4) 0.0387(3) 0.0679(15) Uani 1 1 d . . . . .
H27 H 0.4220 0.4181 0.0251 0.082 Uiso 1 1 calc R U . . .
C60 C 0.0518(4) 1.0607(3) 0.4292(3) 0.0558(12) Uani 1 1 d . . . . .
H60 H -0.0172 1.0667 0.4005 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3533(4) 0.5376(4) -0.0012(3) 0.0615(14) Uani 1 1 d . . . . .
H28 H 0.3734 0.5418 -0.0425 0.074 Uiso 1 1 calc R U . . .
C62 C -0.0883(3) 0.8315(3) 0.3009(2) 0.0392(9) Uani 1 1 d . . . . .
H62 H -0.0386 0.7884 0.3212 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1418(3) 0.5008(2) 0.40664(18) 0.0310(8) Uani 1 1 d . . . . .
C64 C -0.2639(3) 0.8696(3) 0.2525(3) 0.0552(12) Uani 1 1 d . . . . .
H64 H -0.3350 0.8530 0.2398 0.066 Uiso 1 1 calc R U . . .
C65 C -0.2335(4) 0.9553(3) 0.2413(3) 0.0583(13) Uani 1 1 d . . . . .
H65 H -0.2840 0.9976 0.2207 0.070 Uiso 1 1 calc R U . . .
C66 C -0.1304(3) 0.9808(3) 0.2597(3) 0.0485(11) Uani 1 1 d . . . . .
H66 H -0.1100 1.0402 0.2517 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2468(3) 0.4887(3) 0.4243(2) 0.0401(9) Uani 1 1 d . . . . .
H14 H 0.2931 0.5402 0.4320 0.048 Uiso 1 1 calc R U . . .
C68 C 0.0748(4) 1.0000(3) 0.1867(3) 0.0510(11) Uani 1 1 d . . . . .
H68 H 0.0504 0.9389 0.1696 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3467(4) 0.3618(3) 0.2520(2) 0.0485(10) Uani 1 1 d . . . . .
H32 H 0.2969 0.3270 0.2143 0.058 Uiso 1 1 calc R U . . .
C70 C 0.1225(5) 1.1504(4) 0.1665(4) 0.084(2) Uani 1 1 d . . . . .
H70 H 0.1301 1.1931 0.1347 0.100 Uiso 1 1 calc R U . . .
C33 C 0.4222(5) 0.3184(4) 0.3014(3) 0.0653(14) Uani 1 1 d . . . . .
H33 H 0.4241 0.2534 0.2969 0.078 Uiso 1 1 calc R U . . .
C72 C 0.1333(4) 1.1175(3) 0.2828(3) 0.0630(14) Uani 1 1 d . . . . .
H72 H 0.1494 1.1372 0.3318 0.076 Uiso 1 1 calc R U . . .
C34 C 0.4943(4) 0.3678(4) 0.3566(3) 0.0652(15) Uani 1 1 d . . . . .
H34 H 0.5458 0.3371 0.3900 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2155(4) 0.3265(3) 0.4191(2) 0.0490(11) Uani 1 1 d . . . . .
H16 H 0.2413 0.2665 0.4231 0.059 Uiso 1 1 calc R U . . .
C35 C 0.4916(4) 0.4614(4) 0.3632(3) 0.0596(13) Uani 1 1 d . . . . .
H35 H 0.5412 0.4955 0.4017 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2954(4) 0.6054(4) 0.0185(2) 0.0552(12) Uani 1 1 d . . . . .
H29 H 0.2765 0.6565 -0.0088 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1566(3) 0.7715(3) 0.4895(2) 0.0427(9) Uani 1 1 d . . . . .
H8 H 0.1492 0.8034 0.4485 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2654(3) 0.5985(3) 0.0781(2) 0.0434(9) Uani 1 1 d . . . . .
H30 H 0.2255 0.6448 0.0917 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1850(4) 0.8189(3) 0.5554(2) 0.0524(11) Uani 1 1 d . . . . .
H9 H 0.1973 0.8834 0.5597 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3448(3) 0.4571(3) 0.2584(2) 0.0365(8) Uani 1 1 d . . . . .
C57 C 0.2530(4) 1.0418(3) 0.5142(3) 0.0553(12) Uani 1 1 d . . . . .
H57 H 0.3215 1.0348 0.5435 0.066 Uiso 1 1 calc R U . . .
C1 C -0.0983(3) 0.6200(3) 0.4148(2) 0.0441(10) Uani 1 1 d . . . . .
H1 H -0.0653 0.6472 0.4616 0.053 Uiso 1 1 calc R U . . .
S2B S -0.0333(2) 0.6749(2) 0.12640(14) 0.0524(6) Uani 0.45 1 d D . P A 1
F6B F -0.1605(5) 0.8055(6) 0.1181(3) 0.080(2) Uani 0.45 1 d D . P A 1
F5B F -0.1881(10) 0.7242(7) 0.0226(6) 0.099(4) Uani 0.45 1 d . U P A 1
F4B F -0.0400(10) 0.8038(8) 0.0567(5) 0.118(4) Uani 0.45 1 d D U P A 1
O10B O -0.1178(8) 0.6278(10) 0.1437(5) 0.116(4) Uani 0.45 1 d D . P A 1
O9B O 0.0078(11) 0.6244(8) 0.0794(7) 0.129(4) Uani 0.45 1 d D . P A 1
C74B C -0.1185(6) 0.7546(6) 0.0743(5) 0.082(4) Uani 0.45 1 d D U P A 1
S2A S -0.01193(15) 0.72779(17) 0.11365(10) 0.0434(5) Uani 0.55 1 d D . P A 2
F4A F -0.1009(8) 0.5811(6) 0.1130(6) 0.170(4) Uani 0.55 1 d D U P A 2
F5A F -0.1862(7) 0.6759(6) 0.0346(3) 0.105(3) Uani 0.55 1 d D U P A 2
F6A F -0.1827(5) 0.6876(7) 0.1429(4) 0.122(3) Uani 0.55 1 d D U P A 2
O10A O -0.0458(10) 0.8166(5) 0.0938(6) 0.129(4) Uani 0.55 1 d D . P A 2
O9A O 0.0327(8) 0.6652(7) 0.0789(5) 0.116(4) Uani 0.55 1 d D . P A 2
C74A C -0.1329(6) 0.6670(7) 0.1000(4) 0.091(4) Uani 0.55 1 d D U P A 2
S3 S 0.29239(12) 0.76244(12) 0.82899(8) 0.0717(4) Uani 1 1 d . . . . .
F9 F 0.4847(4) 0.7282(6) 0.8680(5) 0.211(4) Uani 1 1 d . . . . .
F8 F 0.3971(5) 0.6821(6) 0.7596(4) 0.178(3) Uani 1 1 d . . . . .
F7 F 0.3817(6) 0.6101(5) 0.8436(4) 0.185(3) Uani 1 1 d . . . . .
O13 O 0.3150(5) 0.8458(4) 0.8056(3) 0.126(2) Uani 1 1 d . . . . .
O12 O 0.2056(4) 0.7122(5) 0.7793(3) 0.131(2) Uani 1 1 d . . . . .
O11 O 0.2947(4) 0.7667(4) 0.9017(2) 0.1015(16) Uani 1 1 d . . . . .
C75 C 0.3849(9) 0.6954(7) 0.8245(4) 0.115(3) Uani 1 1 d . . . . .
O100 O 0.5431(11) 1.0255(10) 1.0910(8) 0.148(5) Uani 0.5 1 d D U P B 1
C101 C 0.507(3) 1.0606(17) 1.0248(10) 0.22(2) Uani 0.5 1 d D U P B 1
C1AA C 0.4610(19) 0.980(2) 0.9703(7) 0.115(8) Uani 0.5 1 d D . P B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O2 2.172(2) . ?
Yb1 O3 2.189(2) . ?
Yb1 O1 2.198(2) . ?
Yb1 O4 2.203(2) . ?
Yb1 O8 2.224(3) . ?
Yb1 O5 2.248(3) . ?
S1 O6 1.417(4) . ?
S1 O7 1.422(4) . ?
S1 O5 1.460(3) . ?
S1 C73 1.833(5) . ?
P2 O2 1.509(3) . ?
P2 C19 1.785(4) . ?
P2 C31 1.797(4) . ?
P2 C25 1.797(4) . ?
P3 O3 1.511(3) . ?
P3 C37 1.775(3) . ?
P3 C43 1.789(4) . ?
P3 C49 1.795(4) . ?
P1 O1 1.506(3) . ?
P1 C7 1.787(4) . ?
P1 C0AA 1.798(4) . ?
P1 C13 1.806(4) . ?
P4 O4 1.508(3) . ?
P4 C67 1.790(4) . ?
P4 C61 1.792(4) . ?
P4 C55 1.800(4) . ?
F2 C73 1.318(6) . ?
F1 C73 1.306(6) . ?
F3 C73 1.343(5) . ?
O8 S2A 1.437(3) . ?
O8 S2B 1.478(4) . ?
C39 C40 1.350(8) . ?
C39 C38 1.380(7) . ?
C39 H39 0.9500 . ?
C4 C5 1.360(8) . ?
C4 C3 1.383(8) . ?
C4 H4 0.9500 . ?
C0AA C1 1.385(6) . ?
C0AA C2 1.390(6) . ?
C2 C3 1.390(7) . ?
C2 H2 0.9500 . ?
C10 C9 1.380(7) . ?
C10 C11 1.380(7) . ?
C10 H10 0.9500 . ?
C5 C1 1.386(6) . ?
C5 H5 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C53 C52 1.383(6) . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C12 C7 1.395(5) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C69 C68 1.380(7) . ?
C69 C70 1.392(9) . ?
C69 H69 0.9500 . ?
C61 C66 1.392(6) . ?
C61 C62 1.393(5) . ?
C37 C38 1.340(5) . ?
C37 C42 1.471(6) . ?
C63 C64 1.370(7) . ?
C63 C62 1.379(6) . ?
C63 H63 0.9500 . ?
C41 C40 1.360(8) . ?
C41 C42 1.386(7) . ?
C41 H41 0.9500 . ?
C15 C14 1.384(6) . ?
C15 C16 1.385(7) . ?
C15 H15 0.9500 . ?
C55 C56 1.388(6) . ?
C55 C60 1.389(6) . ?
C59 C58 1.378(8) . ?
C59 C60 1.390(7) . ?
C59 H59 0.9500 . ?
C17 C16 1.359(6) . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C42 H42 0.9500 . ?
C18 C13 1.392(5) . ?
C18 H18 0.9500 . ?
C67 C68 1.378(6) . ?
C67 C72 1.390(6) . ?
C19 C20 1.390(6) . ?
C19 C24 1.397(6) . ?
C71 C70 1.332(10) . ?
C71 C72 1.379(8) . ?
C71 H71 0.9500 . ?
C43 C44 1.383(7) . ?
C43 C48 1.386(7) . ?
C36 C31 1.389(6) . ?
C36 C35 1.391(6) . ?
C36 H36 0.9500 . ?
C45 C46 1.354(10) . ?
C45 C44 1.382(8) . ?
C45 H45 0.9500 . ?
C38 H38 0.9500 . ?
C47 C46 1.351(10) . ?
C47 C48 1.390(8) . ?
C47 H47 0.9500 . ?
C40 H40 0.9500 . ?
C49 C54 1.382(6) . ?
C49 C50 1.394(5) . ?
C7 C8 1.389(6) . ?
C51 C50 1.379(6) . ?
C51 C52 1.381(7) . ?
C51 H51 0.9500 . ?
C44 H44 0.9500 . ?
C20 C21 1.385(7) . ?
C20 H20 0.9500 . ?
C46 H46 0.9500 . ?
C21 C22 1.375(7) . ?
C21 H21 0.9500 . ?
C48 H48 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C50 H50 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C52 H52 0.9500 . ?
C24 H24 0.9500 . ?
C54 H54 0.9500 . ?
C25 C30 1.383(6) . ?
C25 C26 1.384(6) . ?
C56 C57 1.377(6) . ?
C56 H56 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C58 C57 1.372(8) . ?
C58 H58 0.9500 . ?
C27 C28 1.375(8) . ?
C27 H27 0.9500 . ?
C60 H60 0.9500 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9500 . ?
C62 H62 0.9500 . ?
C13 C14 1.387(6) . ?
C64 C65 1.374(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C14 H14 0.9500 . ?
C68 H68 0.9500 . ?
C32 C33 1.384(7) . ?
C32 C31 1.392(6) . ?
C32 H32 0.9500 . ?
C70 H70 0.9500 . ?
C33 C34 1.373(8) . ?
C33 H33 0.9500 . ?
C72 H72 0.9500 . ?
C34 C35 1.367(8) . ?
C34 H34 0.9500 . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C8 C9 1.371(6) . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C57 H57 0.9500 . ?
C1 H1 0.9500 . ?
S2B O9B 1.401(8) . ?
S2B O10B 1.484(8) . ?
S2B C74B 1.807(8) . ?
F6B C74B 1.364(8) . ?
F5B C74B 1.212(14) . ?
F4B C74B 1.434(9) . ?
S2A O9A 1.365(6) . ?
S2A O10A 1.428(7) . ?
S2A C74A 1.806(8) . ?
F4A C74A 1.354(8) . ?
F5A C74A 1.295(8) . ?
F6A C74A 1.269(8) . ?
S3 O13 1.404(5) . ?
S3 O11 1.432(4) . ?
S3 O12 1.437(5) . ?
S3 C75 1.631(10) . ?
F9 C75 1.425(11) . ?
F8 C75 1.352(9) . ?
F7 C75 1.337(10) . ?
O100 C1AA 1.199(19) 2_677 ?
O100 C101 1.396(10) . ?
C101 C1AA 0.73(6) 2_677 ?
C101 C1AA 1.528(10) . ?
C101 C101 1.94(5) 2_677 ?
C1AA C101 0.73(6) 2_677 ?
C1AA O100 1.199(19) 2_677 ?
C1AA C1AA 1.41(3) 2_677 ?

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
O2 Yb1 O3 91.06(10) . . ?
O2 Yb1 O1 92.08(9) . . ?
O3 Yb1 O1 173.15(9) . . ?
O2 Yb1 O4 178.37(9) . . ?
O3 Yb1 O4 89.32(9) . . ?
O1 Yb1 O4 87.72(9) . . ?
O2 Yb1 O8 92.41(10) . . ?
O3 Yb1 O8 94.21(11) . . ?
O1 Yb1 O8 91.75(11) . . ?
O4 Yb1 O8 85.98(10) . . ?
O2 Yb1 O5 88.58(10) . . ?
O3 Yb1 O5 86.54(10) . . ?
O1 Yb1 O5 87.45(10) . . ?
O4 Yb1 O5 93.02(10) . . ?
O8 Yb1 O5 178.75(10) . . ?
O6 S1 O7 119.1(3) . . ?
O6 S1 O5 113.0(2) . . ?
O7 S1 O5 113.5(2) . . ?
O6 S1 C73 104.0(2) . . ?
O7 S1 C73 103.6(2) . . ?
O5 S1 C73 100.7(2) . . ?
O2 P2 C19 111.67(16) . . ?
O2 P2 C31 109.77(17) . . ?
C19 P2 C31 107.44(18) . . ?
O2 P2 C25 110.72(16) . . ?
C19 P2 C25 108.82(18) . . ?
C31 P2 C25 108.31(18) . . ?
O3 P3 C37 108.63(16) . . ?
O3 P3 C43 111.51(18) . . ?
C37 P3 C43 108.83(19) . . ?
O3 P3 C49 111.05(17) . . ?
C37 P3 C49 106.66(17) . . ?
C43 P3 C49 110.00(19) . . ?
O1 P1 C7 112.00(16) . . ?
O1 P1 C0AA 111.20(16) . . ?
C7 P1 C0AA 108.81(18) . . ?
O1 P1 C13 111.76(16) . . ?
C7 P1 C13 107.11(17) . . ?
C0AA P1 C13 105.67(17) . . ?
O4 P4 C67 112.00(17) . . ?
O4 P4 C61 111.20(16) . . ?
C67 P4 C61 107.94(19) . . ?
O4 P4 C55 109.27(17) . . ?
C67 P4 C55 107.13(19) . . ?
C61 P4 C55 109.18(18) . . ?
P4 O4 Yb1 157.81(16) . . ?
P3 O3 Yb1 164.63(17) . . ?
P1 O1 Yb1 176.03(17) . . ?
S1 O5 Yb1 150.32(18) . . ?
P2 O2 Yb1 169.42(17) . . ?
S2A O8 Yb1 142.6(2) . . ?
S2B O8 Yb1 146.1(2) . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C1 C0AA C2 119.5(4) . . ?
C1 C0AA P1 122.2(3) . . ?
C2 C0AA P1 118.0(3) . . ?
C3 C2 C0AA 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C0AA C2 H2 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C4 C5 C1 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C1 C5 H5 119.8 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C68 C69 C70 119.0(6) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C66 C61 C62 119.7(4) . . ?
C66 C61 P4 121.4(3) . . ?
C62 C61 P4 118.9(3) . . ?
C38 C37 C42 117.4(4) . . ?
C38 C37 P3 123.8(3) . . ?
C42 C37 P3 118.8(3) . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C40 C41 C42 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C56 C55 C60 119.8(4) . . ?
C56 C55 P4 118.2(3) . . ?
C60 C55 P4 121.9(3) . . ?
F1 C73 F2 107.7(5) . . ?
F1 C73 F3 109.1(4) . . ?
F2 C73 F3 108.5(4) . . ?
F1 C73 S1 112.6(3) . . ?
F2 C73 S1 111.1(3) . . ?
F3 C73 S1 107.8(4) . . ?
C58 C59 C60 120.1(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C41 C42 C37 118.6(5) . . ?
C41 C42 H42 120.7 . . ?
C37 C42 H42 120.7 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C68 C67 C72 119.8(4) . . ?
C68 C67 P4 118.8(3) . . ?
C72 C67 P4 121.5(4) . . ?
C20 C19 C24 119.2(4) . . ?
C20 C19 P2 122.5(3) . . ?
C24 C19 P2 118.2(3) . . ?
C70 C71 C72 121.0(6) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C44 C43 C48 119.3(4) . . ?
C44 C43 P3 117.9(3) . . ?
C48 C43 P3 122.8(4) . . ?
C31 C36 C35 119.4(4) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C54 C49 C50 119.2(4) . . ?
C54 C49 P3 119.9(3) . . ?
C50 C49 P3 120.9(3) . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 P1 120.4(3) . . ?
C12 C7 P1 120.6(3) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C43 C48 C47 119.2(6) . . ?
C43 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C49 C54 C53 120.4(4) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C30 C25 C26 120.1(4) . . ?
C30 C25 P2 118.7(3) . . ?
C26 C25 P2 121.2(3) . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C57 C58 C59 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C55 C60 C59 119.3(5) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C14 C13 C18 119.9(4) . . ?
C14 C13 P1 118.4(3) . . ?
C18 C13 P1 121.6(3) . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.9(4) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 119.2(4) . . ?
C65 C66 H66 120.4 . . ?
C61 C66 H66 120.4 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C67 C68 C69 120.0(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C71 C70 C69 121.0(5) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C71 C72 C67 119.2(5) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C29 C30 C25 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 P2 119.4(3) . . ?
C32 C31 P2 120.7(3) . . ?
C58 C57 C56 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C0AA C1 C5 120.0(5) . . ?
C0AA C1 H1 120.0 . . ?
C5 C1 H1 120.0 . . ?
O9B S2B O8 118.8(6) . . ?
O9B S2B O10B 115.6(7) . . ?
O8 S2B O10B 112.2(4) . . ?
O9B S2B C74B 106.0(7) . . ?
O8 S2B C74B 107.2(3) . . ?
O10B S2B C74B 93.0(7) . . ?
F5B C74B F6B 107.9(9) . . ?
F5B C74B F4B 113.3(11) . . ?
F6B C74B F4B 113.3(9) . . ?
F5B C74B S2B 118.4(7) . . ?
F6B C74B S2B 108.0(6) . . ?
F4B C74B S2B 95.6(7) . . ?
O9A S2A O10A 127.8(7) . . ?
O9A S2A O8 109.5(5) . . ?
O10A S2A O8 111.5(5) . . ?
O9A S2A C74A 99.2(6) . . ?
O10A S2A C74A 101.2(7) . . ?
O8 S2A C74A 103.3(3) . . ?
F6A C74A F5A 112.4(7) . . ?
F6A C74A F4A 105.2(8) . . ?
F5A C74A F4A 114.6(8) . . ?
F6A C74A S2A 118.1(6) . . ?
F5A C74A S2A 105.4(6) . . ?
F4A C74A S2A 101.0(7) . . ?
O13 S3 O11 115.3(4) . . ?
O13 S3 O12 113.2(4) . . ?
O11 S3 O12 115.2(3) . . ?
O13 S3 C75 105.5(4) . . ?
O11 S3 C75 105.0(4) . . ?
O12 S3 C75 100.5(5) . . ?
F7 C75 F8 103.2(8) . . ?
F7 C75 F9 101.9(8) . . ?
F8 C75 F9 102.3(9) . . ?
F7 C75 S3 118.0(8) . . ?
F8 C75 S3 115.0(7) . . ?
F9 C75 S3 114.4(7) . . ?
C1AA O100 C101 32(3) 2_677 . ?
C1AA C101 O100 59.2(16) 2_677 . ?
C1AA C101 C1AA 67(3) 2_677 . ?
O100 C101 C1AA 106.8(16) . . ?
C1AA C101 C101 46(2) 2_677 2_677 ?
O100 C101 C101 92.0(18) . 2_677 ?
C1AA C101 C101 20.2(14) . 2_677 ?
C101 C1AA O100 89(3) 2_677 2_677 ?
C101 C1AA C1AA 85(3) 2_677 2_677 ?
O100 C1AA C1AA 128.5(18) 2_677 2_677 ?
C101 C1AA C101 113(3) 2_677 . ?
O100 C1AA C101 125.4(17) 2_677 . ?
C1AA C1AA C101 28(2) 2_677 . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.086



# start Validation Reply Form
_vrf_PLAT230_ALERT_2_B_Yb_2      
;
PROBLEM: Hirshfeld Test Diff for    P3       --C37      .        8.1 s.u. 
RESPONSE: C37 is not ideally shaped. This does not indicate an incorrect
atom-type assignment..
;

_vrf_PLAT315_Yb_2                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C1AA Check 
RESPONSE: Hydroxyl H-atom of the disordered lattice ethanol molecule could
not be located.
;

_vrf_PLAT041_Yb_2                
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check 
RESPONSE: H-atoms could not be suitably AFIXed due to disorder in the 
ethanol solvate. These atoms were omitted from the model, but were 
included in the formula for the calculation.
;


_vrf_PLAT043_Yb_2                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       6.03 Check 
RESPONSE: H-atoms could not be suitably AFIXed due to disorder in the 
ethanol solvate. These atoms were omitted from the model, but were 
included in the formula for the calculation.
;


# end Validation Reply Form
####################################################################### 
# 
# 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_Yb_3
_database_code_depnum_ccdc_archive 'CCDC 1985221'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;INDIAN INSTITUTE OF TECHNOLOGY, BOMBAY
India
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C72 H60 Br0.47 Cl0.62 I0.91 O4 P4 Yb, C2 H6 O, 3(I)'
_chemical_formula_sum            'C74 H66 Br0.47 Cl0.62 I3.91 O5 P4 Yb'
_chemical_formula_weight         1884.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9941(2)
_cell_length_b                   15.4903(3)
_cell_length_c                   17.7810(4)
_cell_angle_alpha                89.738(2)
_cell_angle_beta                 84.044(2)
_cell_angle_gamma                80.5880(10)
_cell_volume                     3781.72(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    27283
_cell_measurement_theta_min      2.1730
_cell_measurement_theta_max      24.1170

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.231
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121805
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14849
_reflns_number_gt                11579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'DIAMOND (Crystal Impact GbR, 2005)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+4.8694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14849
_refine_ls_number_parameters     852
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.44560(2) 0.78204(2) 0.23930(2) 0.04882(11) Uani 1 1 d . . . . .
Br1 Br 0.4596(7) 0.7771(7) 0.0755(5) 0.103(4) Uani 0.469(8) 1 d . . P . .
I1 I 0.4561(3) 0.7827(3) 0.0714(2) 0.0597(7) Uani 0.531(8) 1 d . . P . .
Cl1 Cl 0.4308(15) 0.7820(13) 0.3861(7) 0.075(3) Uani 0.622(3) 1 d . . P . .
I2 I 0.4323(6) 0.7728(6) 0.4069(3) 0.0726(11) Uani 0.378(3) 1 d . . P . .
P1 P 0.64961(12) 0.60095(11) 0.21167(11) 0.0602(4) Uani 1 1 d . . . . .
P2 P 0.27616(13) 0.62575(11) 0.26776(11) 0.0600(4) Uani 1 1 d . . . . .
P3 P 0.24617(11) 0.96860(10) 0.23322(10) 0.0538(4) Uani 1 1 d . . . . .
P4 P 0.61399(12) 0.93767(11) 0.25716(10) 0.0581(4) Uani 1 1 d . . . . .
O1 O 0.5630(3) 0.6711(3) 0.2321(2) 0.0632(11) Uani 1 1 d . . . . .
O2 O 0.3390(3) 0.6930(3) 0.2427(2) 0.0595(11) Uani 1 1 d . . . . .
O3 O 0.3209(3) 0.8889(2) 0.2394(2) 0.0566(10) Uani 1 1 d . . . . .
O4 O 0.5449(3) 0.8767(3) 0.2411(2) 0.0613(11) Uani 1 1 d . . . . .
C4AA C 0.8017(6) 0.6554(5) 0.0145(3) 0.142(4) Uani 1 1 d G U . . .
H4AA H 0.8041 0.6421 -0.0378 0.170 Uiso 1 1 calc R U . . .
C5AA C 0.7392(5) 0.6188(4) 0.0666(3) 0.114(3) Uani 1 1 d G U . . .
H5AA H 0.6990 0.5806 0.0499 0.136 Uiso 1 1 calc R U . . .
C2AA C 0.7357(4) 0.6383(3) 0.1432(3) 0.0700(18) Uani 1 1 d G U . . .
C0AA C 0.7946(5) 0.6943(5) 0.1676(3) 0.131(4) Uani 1 1 d G U . . .
H0AA H 0.7922 0.7076 0.2200 0.157 Uiso 1 1 calc R U . . .
C1AA C 0.8571(5) 0.7308(5) 0.1155(5) 0.178(6) Uani 1 1 d G U . . .
H1AA H 0.8973 0.7691 0.1322 0.214 Uiso 1 1 calc R U . . .
C3AA C 0.8606(5) 0.7114(5) 0.0389(4) 0.138(4) Uani 1 1 d G U . . .
H3AA H 0.9032 0.7363 0.0033 0.166 Uiso 1 1 calc R U . . .
C7 C 0.6138(5) 0.5080(4) 0.1712(4) 0.0712(18) Uani 1 1 d . U . . .
C8 C 0.5372(7) 0.5192(6) 0.1279(5) 0.096(2) Uani 1 1 d . U . . .
H8 H 0.5018 0.5761 0.1219 0.115 Uiso 1 1 calc R U . . .
C9 C 0.5108(10) 0.4478(9) 0.0927(6) 0.132(4) Uani 1 1 d . U . . .
H9 H 0.4557 0.4558 0.0648 0.158 Uiso 1 1 calc R U . . .
C10 C 0.5636(11) 0.3669(9) 0.0982(8) 0.155(5) Uani 1 1 d . U . . .
H10 H 0.5487 0.3186 0.0717 0.186 Uiso 1 1 calc R U . . .
C1 C 0.6383(10) 0.3560(7) 0.1422(9) 0.157(5) Uani 1 1 d . U . . .
H1 H 0.6729 0.2988 0.1485 0.188 Uiso 1 1 calc R U . . .
C12 C 0.6648(7) 0.4251(5) 0.1777(6) 0.115(3) Uani 1 1 d . U . . .
H12 H 0.7186 0.4158 0.2070 0.138 Uiso 1 1 calc R U . . .
C13 C 0.7082(6) 0.5690(4) 0.2953(5) 0.077(2) Uani 1 1 d . U . . .
C14 C 0.6539(7) 0.5902(5) 0.3648(5) 0.093(2) Uani 1 1 d . U . . .
H14 H 0.5881 0.6187 0.3677 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6991(10) 0.5683(6) 0.4296(6) 0.131(4) Uani 1 1 d . U . . .
H15 H 0.6638 0.5826 0.4777 0.157 Uiso 1 1 calc R U . . .
C16 C 0.7916(13) 0.5274(8) 0.4255(8) 0.173(6) Uani 1 1 d . U . . .
H16 H 0.8195 0.5105 0.4709 0.208 Uiso 1 1 calc R U . . .
C17 C 0.8462(11) 0.5095(8) 0.3582(9) 0.171(6) Uani 1 1 d . U . . .
H17 H 0.9125 0.4830 0.3570 0.205 Uiso 1 1 calc R U . . .
C18 C 0.8054(8) 0.5297(7) 0.2909(7) 0.129(4) Uani 1 1 d . U . . .
H18 H 0.8428 0.5171 0.2434 0.154 Uiso 1 1 calc R U . . .
C19 C 0.2107(5) 0.6004(4) 0.1909(4) 0.0694(18) Uani 1 1 d . U . . .
C20 C 0.1290(7) 0.5614(7) 0.2005(6) 0.122(4) Uani 1 1 d . U . . .
H20 H 0.1031 0.5474 0.2497 0.147 Uiso 1 1 calc R U . . .
C21 C 0.0843(8) 0.5425(8) 0.1375(7) 0.136(4) Uani 1 1 d . U . . .
H21 H 0.0299 0.5127 0.1440 0.163 Uiso 1 1 calc R U . . .
C22 C 0.1165(8) 0.5654(7) 0.0682(6) 0.119(3) Uani 1 1 d . U . . .
H22 H 0.0822 0.5555 0.0266 0.143 Uiso 1 1 calc R U . . .
C23 C 0.1976(8) 0.6027(6) 0.0569(5) 0.107(3) Uani 1 1 d . U . . .
H23 H 0.2214 0.6167 0.0071 0.128 Uiso 1 1 calc R U . . .
C24 C 0.2466(7) 0.6206(5) 0.1180(5) 0.088(2) Uani 1 1 d . U . . .
H24 H 0.3039 0.6463 0.1100 0.106 Uiso 1 1 calc R U . . .
C25 C 0.1914(5) 0.6659(4) 0.3478(4) 0.0606(16) Uani 1 1 d . U . . .
C26 C 0.1421(5) 0.6093(5) 0.3926(4) 0.075(2) Uani 1 1 d . U . . .
H26 H 0.1512 0.5487 0.3800 0.090 Uiso 1 1 calc R U . . .
C27 C 0.0804(5) 0.6417(5) 0.4548(5) 0.083(2) Uani 1 1 d . U . . .
H27 H 0.0467 0.6037 0.4856 0.099 Uiso 1 1 calc R U . . .
C28 C 0.0676(5) 0.7306(6) 0.4724(5) 0.083(2) Uani 1 1 d . U . . .
H28 H 0.0259 0.7530 0.5159 0.099 Uiso 1 1 calc R U . . .
C29 C 0.1148(5) 0.7862(5) 0.4274(5) 0.081(2) Uani 1 1 d . U . . .
H29 H 0.1048 0.8469 0.4391 0.098 Uiso 1 1 calc R U . . .
C30 C 0.1763(5) 0.7534(5) 0.3653(4) 0.0688(18) Uani 1 1 d . U . . .
H30 H 0.2088 0.7918 0.3341 0.083 Uiso 1 1 calc R U . . .
C31 C 0.3475(5) 0.5276(4) 0.2977(4) 0.0686(17) Uani 1 1 d . U . . .
C32 C 0.4005(6) 0.5329(5) 0.3563(6) 0.098(3) Uani 1 1 d . U . . .
H32 H 0.3980 0.5877 0.3809 0.118 Uiso 1 1 calc R U . . .
C33 C 0.4583(7) 0.4597(6) 0.3807(6) 0.111(3) Uani 1 1 d . U . . .
H33 H 0.4938 0.4643 0.4228 0.133 Uiso 1 1 calc R U . . .
C34 C 0.4650(7) 0.3817(6) 0.3457(7) 0.116(3) Uani 1 1 d . U . . .
H34 H 0.5047 0.3313 0.3630 0.140 Uiso 1 1 calc R U . . .
C35 C 0.4128(9) 0.3760(6) 0.2839(7) 0.124(3) Uani 1 1 d . U . . .
H35 H 0.4176 0.3217 0.2581 0.149 Uiso 1 1 calc R U . . .
C36 C 0.3547(7) 0.4488(5) 0.2602(6) 0.097(2) Uani 1 1 d . U . . .
H36 H 0.3193 0.4450 0.2179 0.117 Uiso 1 1 calc R U . . .
C37 C 0.3000(5) 1.0565(4) 0.1889(4) 0.0612(16) Uani 1 1 d . U . . .
C38 C 0.3779(5) 1.0359(5) 0.1343(4) 0.0661(17) Uani 1 1 d . U . . .
H38 H 0.4032 0.9764 0.1218 0.079 Uiso 1 1 calc R U . . .
C39 C 0.4188(6) 1.1017(5) 0.0981(5) 0.085(2) Uani 1 1 d . U . . .
H39 H 0.4735 1.0880 0.0614 0.102 Uiso 1 1 calc R U . . .
C40 C 0.3800(7) 1.1879(6) 0.1155(6) 0.098(3) Uani 1 1 d . U . . .
H40 H 0.4071 1.2336 0.0897 0.117 Uiso 1 1 calc R U . . .
C41 C 0.3032(7) 1.2076(6) 0.1693(6) 0.107(3) Uani 1 1 d . U . . .
H41 H 0.2773 1.2671 0.1811 0.128 Uiso 1 1 calc R U . . .
C42 C 0.2622(5) 1.1423(5) 0.2071(5) 0.083(2) Uani 1 1 d . U . . .
H42 H 0.2089 1.1564 0.2451 0.100 Uiso 1 1 calc R U . . .
C43 C 0.1543(5) 0.9469(5) 0.1763(4) 0.0639(16) Uani 1 1 d . U . . .
C44 C 0.0865(5) 1.0130(5) 0.1514(5) 0.078(2) Uani 1 1 d . U . . .
H44 H 0.0881 1.0719 0.1651 0.094 Uiso 1 1 calc R U . . .
C45 C 0.0159(6) 0.9954(7) 0.1069(6) 0.101(3) Uani 1 1 d . U . . .
H45 H -0.0298 1.0419 0.0901 0.122 Uiso 1 1 calc R U . . .
C46 C 0.0126(6) 0.9107(7) 0.0875(5) 0.103(3) Uani 1 1 d . U . . .
H46 H -0.0361 0.8980 0.0578 0.124 Uiso 1 1 calc R U . . .
C47 C 0.0802(6) 0.8435(6) 0.1111(5) 0.096(3) Uani 1 1 d . U . . .
H47 H 0.0781 0.7846 0.0976 0.116 Uiso 1 1 calc R U . . .
C48 C 0.1520(5) 0.8625(5) 0.1551(4) 0.0729(19) Uani 1 1 d . U . . .
H48 H 0.1994 0.8164 0.1703 0.088 Uiso 1 1 calc R U . . .
C49 C 0.1909(5) 1.0049(4) 0.3256(4) 0.0596(16) Uani 1 1 d . U . . .
C50 C 0.0924(6) 1.0373(5) 0.3413(5) 0.088(2) Uani 1 1 d . U . . .
H50 H 0.0500 1.0417 0.3025 0.106 Uiso 1 1 calc R U . . .
C51 C 0.0573(7) 1.0631(7) 0.4146(6) 0.107(3) Uani 1 1 d . U . . .
H51 H -0.0103 1.0840 0.4263 0.129 Uiso 1 1 calc R U . . .
C52 C 0.1172(8) 1.0594(6) 0.4701(5) 0.103(3) Uani 1 1 d . U . . .
H52 H 0.0919 1.0795 0.5197 0.124 Uiso 1 1 calc R U . . .
C53 C 0.2133(8) 1.0269(7) 0.4548(5) 0.116(3) Uani 1 1 d . U . . .
H53 H 0.2558 1.0242 0.4934 0.140 Uiso 1 1 calc R U . . .
C54 C 0.2483(6) 0.9982(6) 0.3832(5) 0.090(2) Uani 1 1 d . U . . .
H54 H 0.3149 0.9726 0.3733 0.108 Uiso 1 1 calc R U . . .
C55 C 0.7195(5) 0.8794(5) 0.2955(4) 0.0685(18) Uani 1 1 d . U . . .
C56 C 0.7067(6) 0.8157(5) 0.3494(5) 0.089(2) Uani 1 1 d . U . . .
H56 H 0.6431 0.8043 0.3657 0.107 Uiso 1 1 calc R U . . .
C57 C 0.7877(8) 0.7683(6) 0.3794(6) 0.116(3) Uani 1 1 d . U . . .
H57 H 0.7795 0.7259 0.4173 0.139 Uiso 1 1 calc R U . . .
C58 C 0.8782(8) 0.7838(8) 0.3538(8) 0.129(4) Uani 1 1 d . U . . .
H58 H 0.9330 0.7495 0.3729 0.155 Uiso 1 1 calc R U . . .
C59 C 0.8936(7) 0.8468(8) 0.3017(7) 0.125(3) Uani 1 1 d . U . . .
H59 H 0.9577 0.8574 0.2864 0.150 Uiso 1 1 calc R U . . .
C60 C 0.8125(6) 0.8959(6) 0.2707(6) 0.099(3) Uani 1 1 d . U . . .
H60 H 0.8214 0.9393 0.2339 0.119 Uiso 1 1 calc R U . . .
C63 C 0.5395(6) 1.0869(5) 0.4479(3) 0.171(5) Uani 1 1 d G U . . .
H63 H 0.5601 1.0888 0.4971 0.205 Uiso 1 1 calc R U . . .
C62 C 0.5880(5) 1.0243(4) 0.3955(4) 0.144(4) Uani 1 1 d G U . . .
H62 H 0.6417 0.9834 0.4088 0.173 Uiso 1 1 calc R U . . .
C61 C 0.5579(4) 1.0216(3) 0.3236(3) 0.0681(17) Uani 1 1 d G U . . .
C66 C 0.4793(4) 1.0814(4) 0.3041(3) 0.106(3) Uani 1 1 d G U . . .
H66 H 0.4588 1.0796 0.2550 0.127 Uiso 1 1 calc R U . . .
C65 C 0.4309(4) 1.1441(4) 0.3565(4) 0.116(3) Uani 1 1 d G U . . .
H65 H 0.3772 1.1850 0.3432 0.140 Uiso 1 1 calc R U . . .
C64 C 0.4610(5) 1.1468(4) 0.4284(3) 0.124(4) Uani 1 1 d G U . . .
H64 H 0.4278 1.1896 0.4643 0.148 Uiso 1 1 calc R U . . .
C67 C 0.6584(4) 0.9871(5) 0.1725(4) 0.0637(16) Uani 1 1 d . U . . .
C68 C 0.6737(6) 0.9369(6) 0.1065(5) 0.088(2) Uani 1 1 d . U . . .
H68 H 0.6539 0.8811 0.1062 0.105 Uiso 1 1 calc R U . . .
C69 C 0.7175(7) 0.9681(8) 0.0421(5) 0.113(3) Uani 1 1 d . U . . .
H69 H 0.7307 0.9325 -0.0024 0.136 Uiso 1 1 calc R U . . .
C70 C 0.7426(7) 1.0495(8) 0.0408(6) 0.113(3) Uani 1 1 d . U . . .
H70 H 0.7707 1.0710 -0.0050 0.136 Uiso 1 1 calc R U . . .
C71 C 0.7280(7) 1.0991(6) 0.1031(7) 0.120(4) Uani 1 1 d . U . . .
H71 H 0.7468 1.1553 0.1020 0.145 Uiso 1 1 calc R U . . .
C72 C 0.6852(6) 1.0685(5) 0.1700(5) 0.092(2) Uani 1 1 d . U . . .
H72 H 0.6744 1.1043 0.2143 0.111 Uiso 1 1 calc R U . . .
I3 I 1.0767(6) 0.7281(8) 0.8724(8) 0.150(3) Uani 0.4 1 d . U P . .
I4 I 0.9694(8) 0.6917(9) 0.7467(9) 0.114(2) Uani 0.4 1 d . U P . .
I5 I 0.8412(9) 0.6733(8) 0.6175(7) 0.126(2) Uani 0.4 1 d . U P . .
I3A I 1.0626(12) 0.7128(13) 0.8684(7) 0.151(4) Uani 0.3 1 d . U P . .
I4A I 0.9612(11) 0.6889(8) 0.7404(10) 0.104(3) Uani 0.3 1 d . U P . .
I5A I 0.8666(9) 0.6527(9) 0.6234(11) 0.121(2) Uani 0.3 1 d . U P . .
I3B I 1.0600(15) 0.6989(11) 0.8502(8) 0.201(4) Uani 0.3 1 d . U P . .
I4B I 0.9483(11) 0.6795(10) 0.7197(7) 0.119(2) Uani 0.3 1 d . U P . .
I5B I 0.8407(12) 0.6593(10) 0.5974(6) 0.117(2) Uani 0.3 1 d . U P . .
C73 C 0.7177(11) 0.3038(9) 0.3925(12) 0.286(11) Uani 1 1 d D U . A 1
H73A H 0.6858 0.3460 0.3579 0.429 Uiso 1 1 calc R U . A 1
H73B H 0.6695 0.2907 0.4331 0.429 Uiso 1 1 calc R U . A 1
H73C H 0.7688 0.3288 0.4143 0.429 Uiso 1 1 calc R U . A 1
C74 C 0.763(2) 0.2200(12) 0.3491(16) 0.353(16) Uani 1 1 d D U . A 1
O11 O 0.8162(8) 0.1342(9) 0.3493(8) 0.246(6) Uani 1 1 d D U . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.169(4) . ?
Yb1 O4 2.182(4) . ?
Yb1 O2 2.187(4) . ?
Yb1 O3 2.200(4) . ?
Yb1 Cl1 2.598(12) . ?
Yb1 Br1 2.899(9) . ?
Yb1 I2 2.970(6) . ?
Yb1 I1 2.973(4) . ?
P1 O1 1.504(4) . ?
P1 C7 1.778(7) . ?
P1 C2AA 1.785(4) . ?
P1 C13 1.801(8) . ?
P2 O2 1.508(4) . ?
P2 C31 1.788(7) . ?
P2 C25 1.799(7) . ?
P2 C19 1.801(8) . ?
P3 O3 1.493(4) . ?
P3 C43 1.790(7) . ?
P3 C49 1.793(7) . ?
P3 C37 1.800(7) . ?
P4 O4 1.505(4) . ?
P4 C61 1.786(4) . ?
P4 C67 1.787(7) . ?
P4 C55 1.796(7) . ?
C4AA C5AA 1.3900 . ?
C4AA C3AA 1.3900 . ?
C5AA C2AA 1.3900 . ?
C2AA C0AA 1.3900 . ?
C0AA C1AA 1.3900 . ?
C1AA C3AA 1.3900 . ?
C7 C8 1.372(11) . ?
C7 C12 1.375(11) . ?
C8 C9 1.392(12) . ?
C9 C10 1.356(18) . ?
C10 C1 1.357(19) . ?
C1 C12 1.367(14) . ?
C13 C18 1.390(11) . ?
C13 C14 1.393(11) . ?
C14 C15 1.385(12) . ?
C15 C16 1.340(17) . ?
C16 C17 1.355(18) . ?
C17 C18 1.392(15) . ?
C19 C20 1.374(11) . ?
C19 C24 1.393(10) . ?
C20 C21 1.392(13) . ?
C21 C22 1.334(14) . ?
C22 C23 1.352(13) . ?
C23 C24 1.395(11) . ?
C25 C30 1.369(9) . ?
C25 C26 1.399(9) . ?
C26 C27 1.373(10) . ?
C27 C28 1.392(11) . ?
C28 C29 1.374(11) . ?
C29 C30 1.372(10) . ?
C31 C32 1.350(11) . ?
C31 C36 1.378(10) . ?
C32 C33 1.377(11) . ?
C33 C34 1.347(14) . ?
C34 C35 1.392(15) . ?
C35 C36 1.370(13) . ?
C37 C42 1.375(9) . ?
C37 C38 1.379(9) . ?
C38 C39 1.375(9) . ?
C39 C40 1.380(11) . ?
C40 C41 1.359(12) . ?
C41 C42 1.382(11) . ?
C43 C48 1.369(9) . ?
C43 C44 1.382(9) . ?
C44 C45 1.389(11) . ?
C45 C46 1.368(13) . ?
C46 C47 1.383(12) . ?
C47 C48 1.404(10) . ?
C49 C54 1.359(10) . ?
C49 C50 1.388(9) . ?
C50 C51 1.381(11) . ?
C51 C52 1.354(13) . ?
C52 C53 1.357(13) . ?
C53 C54 1.365(11) . ?
C55 C56 1.393(10) . ?
C55 C60 1.394(11) . ?
C56 C57 1.399(11) . ?
C57 C58 1.360(15) . ?
C58 C59 1.370(15) . ?
C59 C60 1.419(12) . ?
C63 C62 1.3900 . ?
C63 C64 1.3900 . ?
C62 C61 1.3900 . ?
C61 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C67 C72 1.372(10) . ?
C67 C68 1.389(10) . ?
C68 C69 1.367(12) . ?
C69 C70 1.362(14) . ?
C70 C71 1.331(14) . ?
C71 C72 1.392(12) . ?
I3 I3B 0.685(18) . ?
I3 I4 2.925(16) . ?
I3 I4A 3.10(3) . ?
I4 I4B 0.634(18) . ?
I4 I3B 2.35(2) . ?
I4 I3A 2.69(2) . ?
I4 I5A 2.862(18) . ?
I4 I5 3.10(2) . ?
I5 I4B 2.485(15) . ?
I5 I4A 2.93(2) . ?
I3A I4A 2.86(3) . ?
I4A I3B 2.53(2) . ?
I4A I5A 2.69(3) . ?
I5A I5B 0.614(17) . ?
I5A I4B 2.232(19) . ?
I3B I4B 2.973(12) . ?
I4B I5B 2.816(11) . ?
C73 C74 1.523(10) . ?
C74 O11 1.415(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O4 93.07(16) . . ?
O1 Yb1 O2 90.13(16) . . ?
O4 Yb1 O2 176.12(15) . . ?
O1 Yb1 O3 175.14(15) . . ?
O4 Yb1 O3 90.51(15) . . ?
O2 Yb1 O3 86.43(15) . . ?
O1 Yb1 Cl1 91.9(4) . . ?
O4 Yb1 Cl1 88.6(5) . . ?
O2 Yb1 Cl1 89.1(5) . . ?
O3 Yb1 Cl1 91.5(4) . . ?
O1 Yb1 Br1 87.5(2) . . ?
O4 Yb1 Br1 93.1(2) . . ?
O2 Yb1 Br1 89.2(2) . . ?
O3 Yb1 Br1 89.0(2) . . ?
Cl1 Yb1 Br1 178.2(5) . . ?
O1 Yb1 I2 89.5(2) . . ?
O4 Yb1 I2 90.0(2) . . ?
O2 Yb1 I2 87.8(2) . . ?
O3 Yb1 I2 93.8(2) . . ?
Cl1 Yb1 I2 2.7(6) . . ?
Br1 Yb1 I2 175.8(3) . . ?
O1 Yb1 I1 89.27(15) . . ?
O4 Yb1 I1 92.56(14) . . ?
O2 Yb1 I1 89.68(13) . . ?
O3 Yb1 I1 87.29(14) . . ?
Cl1 Yb1 I1 178.3(5) . . ?
Br1 Yb1 I1 1.9(3) . . ?
I2 Yb1 I1 177.19(19) . . ?
O1 P1 C7 110.9(3) . . ?
O1 P1 C2AA 111.4(3) . . ?
C7 P1 C2AA 106.7(3) . . ?
O1 P1 C13 109.4(3) . . ?
C7 P1 C13 109.5(4) . . ?
C2AA P1 C13 108.9(3) . . ?
O2 P2 C31 111.4(3) . . ?
O2 P2 C25 110.6(3) . . ?
C31 P2 C25 106.3(3) . . ?
O2 P2 C19 109.5(3) . . ?
C31 P2 C19 109.3(4) . . ?
C25 P2 C19 109.7(3) . . ?
O3 P3 C43 111.0(3) . . ?
O3 P3 C49 109.9(3) . . ?
C43 P3 C49 109.6(3) . . ?
O3 P3 C37 111.1(3) . . ?
C43 P3 C37 106.8(3) . . ?
C49 P3 C37 108.3(3) . . ?
O4 P4 C61 111.6(3) . . ?
O4 P4 C67 111.2(3) . . ?
C61 P4 C67 109.1(3) . . ?
O4 P4 C55 111.0(3) . . ?
C61 P4 C55 107.6(3) . . ?
C67 P4 C55 106.0(3) . . ?
P1 O1 Yb1 168.6(3) . . ?
P2 O2 Yb1 162.8(3) . . ?
P3 O3 Yb1 171.8(3) . . ?
P4 O4 Yb1 169.6(3) . . ?
C5AA C4AA C3AA 120.0 . . ?
C2AA C5AA C4AA 120.0 . . ?
C5AA C2AA C0AA 120.0 . . ?
C5AA C2AA P1 121.9(3) . . ?
C0AA C2AA P1 117.9(3) . . ?
C1AA C0AA C2AA 120.0 . . ?
C0AA C1AA C3AA 120.0 . . ?
C1AA C3AA C4AA 120.0 . . ?
C8 C7 C12 118.4(8) . . ?
C8 C7 P1 119.6(6) . . ?
C12 C7 P1 121.8(7) . . ?
C7 C8 C9 120.6(10) . . ?
C10 C9 C8 120.0(12) . . ?
C9 C10 C1 119.1(11) . . ?
C10 C1 C12 121.7(12) . . ?
C1 C12 C7 120.1(11) . . ?
C18 C13 C14 121.3(8) . . ?
C18 C13 P1 121.5(7) . . ?
C14 C13 P1 117.1(6) . . ?
C15 C14 C13 117.7(10) . . ?
C16 C15 C14 121.1(12) . . ?
C15 C16 C17 121.6(12) . . ?
C16 C17 C18 120.2(12) . . ?
C13 C18 C17 118.0(11) . . ?
C20 C19 C24 118.9(8) . . ?
C20 C19 P2 123.5(7) . . ?
C24 C19 P2 117.6(6) . . ?
C19 C20 C21 119.5(9) . . ?
C22 C21 C20 121.2(9) . . ?
C21 C22 C23 120.5(9) . . ?
C22 C23 C24 120.3(9) . . ?
C19 C24 C23 119.4(8) . . ?
C30 C25 C26 119.8(6) . . ?
C30 C25 P2 119.0(5) . . ?
C26 C25 P2 121.2(5) . . ?
C27 C26 C25 119.7(7) . . ?
C26 C27 C28 119.5(7) . . ?
C29 C28 C27 120.6(7) . . ?
C30 C29 C28 119.6(7) . . ?
C25 C30 C29 120.8(7) . . ?
C32 C31 C36 119.4(8) . . ?
C32 C31 P2 118.2(6) . . ?
C36 C31 P2 122.2(7) . . ?
C31 C32 C33 120.7(9) . . ?
C34 C33 C32 120.9(10) . . ?
C33 C34 C35 118.9(9) . . ?
C36 C35 C34 120.0(9) . . ?
C35 C36 C31 120.0(10) . . ?
C42 C37 C38 120.6(7) . . ?
C42 C37 P3 120.8(5) . . ?
C38 C37 P3 118.5(5) . . ?
C39 C38 C37 119.8(7) . . ?
C38 C39 C40 119.7(8) . . ?
C41 C40 C39 120.1(8) . . ?
C40 C41 C42 121.0(8) . . ?
C37 C42 C41 118.8(8) . . ?
C48 C43 C44 118.6(7) . . ?
C48 C43 P3 119.3(5) . . ?
C44 C43 P3 122.1(6) . . ?
C43 C44 C45 121.6(8) . . ?
C46 C45 C44 119.4(8) . . ?
C45 C46 C47 120.0(8) . . ?
C46 C47 C48 119.8(8) . . ?
C43 C48 C47 120.5(7) . . ?
C54 C49 C50 118.7(7) . . ?
C54 C49 P3 118.0(5) . . ?
C50 C49 P3 123.2(6) . . ?
C51 C50 C49 118.5(8) . . ?
C52 C51 C50 121.4(8) . . ?
C51 C52 C53 120.0(9) . . ?
C52 C53 C54 119.1(9) . . ?
C49 C54 C53 122.1(8) . . ?
C56 C55 C60 120.5(7) . . ?
C56 C55 P4 118.5(6) . . ?
C60 C55 P4 121.0(6) . . ?
C55 C56 C57 119.8(9) . . ?
C58 C57 C56 119.3(10) . . ?
C57 C58 C59 122.6(9) . . ?
C58 C59 C60 119.1(10) . . ?
C55 C60 C59 118.7(9) . . ?
C62 C63 C64 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P4 120.9(3) . . ?
C66 C61 P4 119.0(3) . . ?
C61 C66 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C64 C63 120.0 . . ?
C72 C67 C68 118.4(7) . . ?
C72 C67 P4 123.9(6) . . ?
C68 C67 P4 117.4(6) . . ?
C69 C68 C67 119.7(9) . . ?
C70 C69 C68 120.8(10) . . ?
C71 C70 C69 120.6(10) . . ?
C70 C71 C72 119.9(10) . . ?
C67 C72 C71 120.5(9) . . ?
I3B I3 I4 29.8(16) . . ?
I3B I3 I4A 29.6(16) . . ?
I4 I3 I4A 0.6(4) . . ?
I4B I4 I3B 166(3) . . ?
I4B I4 I3A 170(3) . . ?
I3B I4 I3A 4.9(8) . . ?
I4B I4 I5A 5(2) . . ?
I3B I4 I5A 170.7(7) . . ?
I3A I4 I5A 174.2(7) . . ?
I4B I4 I3 174(3) . . ?
I3B I4 I3 8.3(5) . . ?
I3A I4 I3 5.1(6) . . ?
I5A I4 I3 178.9(6) . . ?
I4B I4 I5 12(2) . . ?
I3B I4 I5 175.8(8) . . ?
I3A I4 I5 173.9(6) . . ?
I5A I4 I5 7.6(4) . . ?
I3 I4 I5 173.6(5) . . ?
I4B I5 I4A 2.9(5) . . ?
I4B I5 I4 3.2(5) . . ?
I4A I5 I4 0.7(4) . . ?
I4 I3A I4A 0.9(4) . . ?
I3B I4A I5A 171.5(7) . . ?
I3B I4A I3A 4.6(7) . . ?
I5A I4A I3A 175.3(6) . . ?
I3B I4A I5 177.5(7) . . ?
I5A I4A I5 8.0(4) . . ?
I3A I4A I5 174.7(6) . . ?
I3B I4A I3 7.7(5) . . ?
I5A I4A I3 178.1(6) . . ?
I3A I4A I3 4.8(5) . . ?
I5 I4A I3 173.3(5) . . ?
I5B I5A I4B 160(3) . . ?
I5B I5A I4A 158(3) . . ?
I4B I5A I4A 1.6(5) . . ?
I5B I5A I4 158(3) . . ?
I4B I5A I4 1.4(6) . . ?
I4A I5A I4 0.7(4) . . ?
I3 I3B I4 142(2) . . ?
I3 I3B I4A 143(2) . . ?
I4 I3B I4A 1.1(5) . . ?
I3 I3B I4B 145(2) . . ?
I4 I3B I4B 3.0(6) . . ?
I4A I3B I4B 2.4(4) . . ?
I4 I4B I5A 174(3) . . ?
I4 I4B I5 164(3) . . ?
I5A I4B I5 9.3(5) . . ?
I4 I4B I5B 169(3) . . ?
I5A I4B I5B 4.3(5) . . ?
I5 I4B I5B 5.6(6) . . ?
I4 I4B I3B 11(2) . . ?
I5A I4B I3B 175.1(8) . . ?
I5 I4B I3B 174.3(8) . . ?
I5B I4B I3B 179.1(8) . . ?
I5A I5B I4B 16(2) . . ?
O11 C74 C73 149(2) . . ?

_refine_diff_density_max         1.219
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.097



# start Validation Reply Form

_vrf_CHEMW01_Yb_3                
;
PROBLEM: The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account. 
RESPONSE: H-atoms could not be suitably AFIXed due to disorder in the 
ethanol solvate. These atoms were omitted from the model, but were 
included in the formula for the calculation.
;


_vrf_PLAT041_Yb_3                
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: H-atoms could not be suitably AFIXed due to disorder in the 
ethanol solvate. These atoms were omitted from the model, but were 
included in the formula for the calculation.
;

_vrf_PLAT077_Yb_3                
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: Due to partial occupancy of anions.
;

# end Validation Reply Form
